Title 187924 1LEU N 1 5.939 3.820 11.105 0.5809 -0.5730 -0.5222 1LEU HT1 2 5.981 3.728 11.132 0.9524 -0.6054 -1.1837 1LEU HT2 3 5.902 3.862 11.192 -0.6161 1.8553 -2.0971 1LEU HT3 4 6.025 3.876 11.086 1.1632 -1.1779 0.2818 1LEU CA 5 5.842 3.809 10.997 -0.2878 -0.1415 0.4532 1LEU HA 6 5.899 3.786 10.908 -0.2497 -0.5420 0.5823 1LEU CB 7 5.739 3.697 11.024 -0.0572 -0.6369 0.2828 1LEU HB1 8 5.676 3.715 11.114 1.2734 1.2857 0.9084 1LEU HB2 9 5.805 3.609 11.040 -0.2068 -0.5557 1.4314 1LEU CG 10 5.629 3.696 10.909 -0.2449 0.6377 0.0319 1LEU HG 11 5.574 3.792 10.917 -0.6082 0.4289 0.0889 1LEU CD1 12 5.677 3.675 10.769 -0.8262 0.5743 0.1358 1LEU HD11 13 5.735 3.581 10.763 -2.5600 -0.4525 -1.3137 1LEU HD12 14 5.590 3.657 10.702 0.0850 -0.3468 -0.8375 1LEU HD13 15 5.737 3.759 10.727 0.2801 -0.9125 -1.3898 1LEU CD2 16 5.529 3.583 10.935 0.3248 -0.2353 -0.3201 1LEU HD21 17 5.478 3.546 10.843 0.5989 -0.2969 -0.4482 1LEU HD22 18 5.592 3.500 10.974 -1.2789 -1.9451 -1.1887 1LEU HD23 19 5.459 3.597 11.020 0.4380 0.0482 -0.2760 1LEU C 20 5.780 3.945 10.966 -0.3391 -0.0355 -0.0558 1LEU O 21 5.709 3.995 11.054 -0.0757 0.2712 0.1702 2GLN N 22 5.811 4.013 10.854 0.7618 -0.5844 0.1645 2GLN HN 23 5.872 3.975 10.785 -1.3249 -4.0362 -0.0189 2GLN CA 24 5.757 4.141 10.816 -0.6487 0.2787 0.1490 2GLN HA 25 5.685 4.179 10.887 -0.3927 1.2444 -0.0992 2GLN CB 26 5.879 4.250 10.784 0.8858 0.4513 0.3744 2GLN HB1 27 5.848 4.355 10.801 0.3077 0.8612 -2.5498 2GLN HB2 28 5.964 4.230 10.853 0.1125 -3.7281 0.3841 2GLN CG 29 5.941 4.240 10.640 -0.2888 0.7648 -0.1355 2GLN HG1 30 5.957 4.135 10.607 -1.1208 0.6610 -0.2346 2GLN HG2 31 5.873 4.272 10.558 1.8759 0.5678 -2.1040 2GLN CD 32 6.074 4.312 10.616 0.4161 -0.1853 -0.3849 2GLN OE1 33 6.080 4.429 10.587 0.4769 0.0036 0.2299 2GLN NE2 34 6.181 4.231 10.625 -0.0400 0.2449 1.1200 2GLN HE21 35 6.164 4.135 10.647 -0.8618 0.2143 0.3952 2GLN HE22 36 6.268 4.267 10.589 -0.7595 0.3260 -0.6389 2GLN C 37 5.675 4.118 10.688 0.0968 0.3303 -0.6622 2GLN O 38 5.703 4.036 10.602 0.2610 0.1121 1.1373 3CYS N 39 5.566 4.191 10.674 0.4587 -0.5052 0.0601 3CYS HN 40 5.554 4.266 10.737 0.4174 -0.9967 0.6450 3CYS CA 41 5.458 4.155 10.581 0.4243 -0.4443 -0.7870 3CYS HA 42 5.501 4.120 10.488 -0.4773 0.9305 -1.7565 3CYS CB 43 5.359 4.049 10.633 0.0022 -0.7366 0.4619 3CYS HB1 44 5.354 4.064 10.743 -0.9158 0.4380 0.2793 3CYS HB2 45 5.259 4.056 10.586 0.3024 0.7429 -0.0030 3CYS SG 46 5.419 3.887 10.577 0.0702 0.0274 0.0333 3CYS C 47 5.382 4.279 10.551 1.0263 0.1754 0.4271 3CYS O 48 5.373 4.376 10.626 0.3219 -0.4665 1.0305 4TYR N 49 5.314 4.281 10.434 0.2486 -0.0727 0.1435 4TYR HN 50 5.310 4.206 10.368 1.4097 -1.1003 1.1758 4TYR CA 51 5.213 4.379 10.406 0.6927 0.5930 -0.0666 4TYR HA 52 5.268 4.472 10.420 -1.4749 2.0045 -0.4301 4TYR CB 53 5.168 4.367 10.255 0.4516 -0.1816 0.2673 4TYR HB1 54 5.145 4.259 10.245 -0.6849 0.2004 -1.9317 4TYR HB2 55 5.086 4.434 10.222 0.1637 -0.3749 0.5897 4TYR CG 56 5.275 4.412 10.166 -0.6797 -0.7347 -0.1481 4TYR CD1 57 5.289 4.550 10.120 0.4660 0.2285 -0.3878 4TYR HD1 58 5.225 4.629 10.156 0.5161 -0.1791 0.6317 4TYR CE1 59 5.386 4.591 10.030 -1.0453 -0.3651 0.4545 4TYR HE1 60 5.413 4.694 10.013 1.3691 -1.2841 -1.9935 4TYR CZ 61 5.482 4.499 9.994 0.2278 0.4208 0.4506 4TYR OH 62 5.585 4.546 9.913 0.3041 0.2245 0.0446 4TYR HH 63 5.551 4.627 9.874 -0.7014 -0.8905 -1.5592 4TYR CD2 64 5.376 4.320 10.118 0.0144 0.3646 -0.6793 4TYR HD2 65 5.379 4.215 10.142 -1.4199 0.3179 -0.6167 4TYR CE2 66 5.473 4.361 10.025 -0.6476 0.6082 -0.2018 4TYR HE2 67 5.549 4.292 9.993 -2.8537 -3.2047 2.0434 4TYR C 68 5.091 4.376 10.507 -0.5933 0.6822 0.1533 4TYR O 69 5.051 4.275 10.568 -0.2087 0.5588 0.1849 5ASN N 70 5.036 4.499 10.539 0.3011 0.5717 -0.4025 5ASN HN 71 5.066 4.577 10.485 0.6986 0.5760 -0.1813 5ASN CA 72 4.950 4.515 10.652 -0.3679 0.0370 0.8356 5ASN HA 73 4.862 4.453 10.641 0.3190 -0.8262 0.0601 5ASN CB 74 5.029 4.491 10.787 0.5092 -0.4613 0.5884 5ASN HB1 75 5.074 4.390 10.779 3.1346 0.5556 1.3180 5ASN HB2 76 5.112 4.562 10.809 -0.4972 0.4650 1.5022 5ASN CG 77 4.946 4.487 10.914 0.1640 0.1494 0.5264 5ASN OD1 78 4.836 4.533 10.920 -0.5862 0.3371 0.1820 5ASN ND2 79 4.997 4.420 11.020 -0.7478 -0.6285 -0.3441 5ASN HD21 80 5.085 4.373 11.018 -0.8771 -0.8552 -0.7968 5ASN HD22 81 4.926 4.399 11.088 0.6268 0.0051 1.3709 5ASN C 82 4.881 4.657 10.653 -0.2658 0.0623 -0.0936 5ASN O 83 4.941 4.766 10.659 -0.4246 0.1778 -0.0500 6CYS N 84 4.745 4.655 10.652 -0.3771 -0.7653 0.1669 6CYS HN 85 4.703 4.565 10.665 1.7278 -1.9966 -1.0586 6CYS CA 86 4.660 4.778 10.674 0.2608 -0.1490 0.0419 6CYS HA 87 4.727 4.856 10.708 2.8123 0.0246 -4.5464 6CYS CB 88 4.588 4.816 10.543 -0.2781 0.5362 -0.9734 6CYS HB1 89 4.529 4.730 10.505 -2.2610 0.6622 1.5694 6CYS HB2 90 4.512 4.896 10.559 -0.7723 0.1723 -1.4620 6CYS SG 91 4.703 4.890 10.423 0.1401 -0.4923 -0.0096 6CYS C 92 4.537 4.761 10.769 -0.1697 0.0985 -0.7793 6CYS O 93 4.481 4.649 10.773 -0.4507 -0.2767 0.6150 7PRO N 94 4.489 4.853 10.855 0.0241 0.1217 -0.0649 7PRO CD 95 4.547 4.992 10.865 -0.3926 -0.2637 0.6733 7PRO HD1 96 4.650 4.988 10.907 -0.9190 0.0713 2.0704 7PRO HD2 97 4.559 5.046 10.768 -0.5569 1.0388 1.3497 7PRO CA 98 4.398 4.824 10.959 -0.7883 -0.6536 -0.1554 7PRO HA 99 4.446 4.741 11.008 1.0179 1.1581 1.2978 7PRO CB 100 4.406 4.948 11.052 0.1129 0.3366 0.1230 7PRO HB1 101 4.478 4.937 11.136 2.2744 -1.6689 -1.8435 7PRO HB2 102 4.305 4.980 11.087 -0.1784 0.7261 -1.0360 7PRO CG 103 4.459 5.069 10.966 0.1502 0.9590 0.4392 7PRO HG1 104 4.516 5.142 11.027 -1.1147 0.9287 1.7051 7PRO HG2 105 4.375 5.123 10.916 -0.2591 0.8269 0.9770 7PRO C 106 4.257 4.792 10.917 -0.5153 0.4188 0.1209 7PRO O 107 4.194 4.707 10.978 0.0418 0.1912 -0.5030 8ASN N 108 4.204 4.858 10.817 -0.1314 -0.2433 1.0719 8ASN HN 109 4.247 4.939 10.779 -1.5274 0.6331 1.2866 8ASN CA 110 4.076 4.828 10.755 0.0501 -0.0044 -0.3035 8ASN HA 111 4.033 4.744 10.808 0.6736 0.9021 1.7407 8ASN CB 112 3.994 4.965 10.764 0.3133 1.1241 -0.0627 8ASN HB1 113 4.062 5.045 10.730 -1.4252 1.7417 -2.3545 8ASN HB2 114 3.917 4.959 10.684 2.3136 -1.0677 -1.9719 8ASN CG 115 3.935 4.993 10.902 -0.1771 -0.2557 0.7883 8ASN OD1 116 3.902 4.892 10.973 -0.0557 0.5520 -0.3233 8ASN ND2 117 3.907 5.120 10.942 -0.0849 -0.1018 -0.1610 8ASN HD21 118 3.919 5.191 10.873 -0.8411 1.4980 1.2900 8ASN HD22 119 3.849 5.125 11.024 -0.9107 -1.8195 -0.5754 8ASN C 120 4.088 4.794 10.605 -0.5118 0.2803 -0.6817 8ASN O 121 4.195 4.813 10.542 0.0054 0.3970 0.1102 9PRO N 122 3.984 4.740 10.546 -0.1774 -0.1635 0.4247 9PRO CD 123 3.870 4.674 10.617 -0.5158 -0.0667 -0.1257 9PRO HD1 124 3.902 4.601 10.695 -0.6190 -0.0582 -0.0752 9PRO HD2 125 3.814 4.756 10.667 -0.5766 -1.0121 1.4361 9PRO CA 126 3.950 4.738 10.405 0.0423 -0.7577 -0.3211 9PRO HA 127 4.010 4.660 10.360 1.6755 0.4139 -0.2320 9PRO CB 128 3.795 4.693 10.393 -0.2185 -1.1497 -0.1860 9PRO HB1 129 3.784 4.640 10.296 -1.0377 -1.0419 -0.1595 9PRO HB2 130 3.728 4.780 10.403 -0.9313 -1.8998 2.1794 9PRO CG 131 3.787 4.598 10.515 -0.1725 0.1575 -0.3637 9PRO HG1 132 3.832 4.499 10.494 0.5694 -0.3209 2.8701 9PRO HG2 133 3.679 4.587 10.537 -0.8542 0.0532 -3.3718 9PRO C 134 3.982 4.865 10.329 0.5617 -0.5957 -0.8838 9PRO O 135 3.962 4.973 10.382 -0.2599 -0.6281 -1.0157 10THR N 136 4.038 4.855 10.212 1.0875 0.9115 -0.5228 10THR HN 137 4.054 4.761 10.183 0.5875 0.3211 1.0407 10THR CA 138 4.086 4.969 10.135 0.6674 0.0696 0.1277 10THR HA 139 4.019 5.053 10.135 0.3133 -0.2104 0.4416 10THR CB 140 4.227 5.018 10.185 -0.1699 0.1277 0.9553 10THR HB 141 4.206 5.072 10.280 -1.3775 0.3862 0.5560 10THR OG1 142 4.285 5.114 10.093 -0.3184 1.0773 -0.4243 10THR HG1 143 4.209 5.173 10.086 -1.4390 -0.1777 0.6072 10THR CG2 144 4.333 4.909 10.202 -0.0981 0.6168 -0.0389 10THR HG21 145 4.346 4.849 10.109 -0.3198 -1.0037 0.9366 10THR HG22 146 4.432 4.956 10.221 0.4117 -0.2194 -0.5694 10THR HG23 147 4.308 4.845 10.289 -1.7784 0.4564 -0.6158 10THR C 148 4.099 4.915 9.991 0.6167 -0.1107 -0.9845 10THR O 149 4.123 4.797 9.958 -0.2133 -0.3972 -0.2605 11ALA N 150 4.100 5.009 9.895 0.5047 -0.0918 -0.0953 11ALA HN 151 4.086 5.104 9.923 0.8105 -0.1042 0.0994 11ALA CA 152 4.107 4.984 9.754 -0.6015 -0.1274 -0.1397 11ALA HA 153 4.060 4.889 9.733 -1.2081 -0.7111 3.3615 11ALA CB 154 4.057 5.117 9.692 0.6946 0.4919 -0.0236 11ALA HB1 155 4.068 5.113 9.582 -0.2381 -1.3978 -0.0805 11ALA HB2 156 3.952 5.142 9.718 0.5448 0.2309 -0.3754 11ALA HB3 157 4.118 5.206 9.718 -0.3322 1.2216 -0.0579 11ALA C 158 4.251 4.956 9.705 0.1601 -0.4983 -0.7268 11ALA O 159 4.265 4.934 9.587 -0.1379 -0.1301 -0.3034 12ASP N 160 4.354 4.966 9.792 0.8561 0.1261 0.4885 12ASP HN 161 4.329 4.986 9.886 1.0253 -0.3253 0.6337 12ASP CA 162 4.494 4.955 9.761 -0.2956 -0.5774 -0.3342 12ASP HA 163 4.506 4.858 9.716 0.0259 -0.0337 -1.4597 12ASP CB 164 4.552 5.075 9.669 -0.0723 1.0706 -1.2548 12ASP HB1 165 4.489 5.088 9.578 -1.6093 -1.2187 -0.6279 12ASP HB2 166 4.565 5.175 9.714 -3.5675 0.8115 0.7121 12ASP CG 167 4.696 5.047 9.622 -0.5790 -0.4345 -0.1410 12ASP OD1 168 4.763 5.145 9.578 -0.1640 0.1247 -0.4758 12ASP OD2 169 4.741 4.925 9.615 -0.5489 0.6352 0.6791 12ASP C 170 4.575 4.958 9.885 -0.9099 -0.5506 0.2372 12ASP O 171 4.611 5.067 9.936 0.0518 0.6313 -0.0311 13CYS N 172 4.611 4.844 9.942 0.4769 0.1827 -0.2938 13CYS HN 173 4.597 4.760 9.890 0.0097 -0.6718 1.1465 13CYS CA 174 4.704 4.841 10.055 -0.4546 -0.1296 -0.3236 13CYS HA 175 4.715 4.939 10.097 -0.3352 0.7524 -2.3176 13CYS CB 176 4.660 4.728 10.156 0.5850 0.1184 -0.8996 13CYS HB1 177 4.553 4.742 10.182 0.8253 -1.7543 1.5435 13CYS HB2 178 4.661 4.626 10.112 -1.5601 -1.2704 1.9539 13CYS SG 179 4.765 4.724 10.315 0.4002 0.1388 -0.1179 13CYS C 180 4.851 4.811 10.001 0.1508 -0.3997 -0.1403 13CYS O 181 4.865 4.703 9.943 -0.2524 0.8848 -0.3735 14LYS N 182 4.952 4.901 10.018 -0.9599 -0.8521 0.0284 14LYS HN 183 4.926 4.998 10.019 -0.5492 -0.7232 -1.0570 14LYS CA 184 5.090 4.873 9.987 0.0048 0.0627 -0.0316 14LYS HA 185 5.106 4.768 9.971 -2.1341 -0.2308 -0.6373 14LYS CB 186 5.134 4.934 9.851 0.1586 -0.0727 0.5184 14LYS HB1 187 5.148 5.044 9.843 -1.9704 0.2189 0.1300 14LYS HB2 188 5.229 4.881 9.831 0.3713 0.0718 1.1228 14LYS CG 189 5.042 4.892 9.731 -0.1790 -0.1584 -0.0437 14LYS HG1 190 4.946 4.948 9.737 -0.4363 -0.4959 -0.8110 14LYS HG2 191 5.026 4.782 9.738 2.5245 -0.5554 0.9945 14LYS CD 192 5.118 4.939 9.603 0.1398 0.1034 -0.0169 14LYS HD1 193 5.217 4.891 9.617 0.0072 -0.5454 -1.2089 14LYS HD2 194 5.120 5.050 9.610 -0.9864 0.0591 1.9492 14LYS CE 195 5.058 4.891 9.470 -0.6376 0.0139 0.2336 14LYS HE1 196 5.036 4.783 9.486 0.7751 -0.1447 1.3363 14LYS HE2 197 5.131 4.916 9.390 -2.1384 2.6597 -0.4125 14LYS NZ 198 4.935 4.960 9.433 -0.6402 -0.4397 0.1585 14LYS HZ1 199 4.974 5.056 9.419 -1.1451 -0.3199 -0.4811 14LYS HZ2 200 4.891 4.920 9.348 -1.7687 1.8057 -0.3926 14LYS HZ3 201 4.868 4.964 9.513 1.1886 0.7177 1.7285 14LYS C 202 5.181 4.901 10.096 0.1081 -0.5095 -0.2883 14LYS O 203 5.304 4.890 10.085 0.0244 0.3831 0.5832 15THR N 204 5.131 4.917 10.221 -0.5156 -0.8579 -0.4012 15THR HN 205 5.034 4.912 10.240 -0.5483 -0.2512 -0.4070 15THR CA 206 5.216 4.942 10.339 -0.1944 0.0242 0.0957 15THR HA 207 5.308 4.993 10.312 -0.1110 0.6234 1.4579 15THR CB 208 5.148 5.033 10.442 -0.1610 -0.2245 -0.5318 15THR HB 209 5.206 5.023 10.536 -0.8535 0.0555 -0.0666 15THR OG1 210 5.010 5.014 10.463 -0.1880 0.0839 -0.1231 15THR HG1 211 5.003 4.930 10.510 -2.9301 -0.9984 -2.2144 15THR CG2 212 5.173 5.184 10.391 -0.1044 0.2800 -0.1006 15THR HG21 213 5.113 5.261 10.444 0.8570 0.0785 1.3592 15THR HG22 214 5.278 5.212 10.414 -0.6908 2.0306 0.5900 15THR HG23 215 5.155 5.187 10.282 -0.7545 0.5831 0.0089 15THR C 216 5.248 4.812 10.408 0.5477 0.9639 0.1773 15THR O 217 5.170 4.721 10.398 0.4092 -0.1824 -0.8825 16ALA N 218 5.365 4.796 10.472 -0.1197 0.2270 0.5517 16ALA HN 219 5.434 4.868 10.474 -0.3858 0.4757 0.9428 16ALA CA 220 5.420 4.680 10.540 -0.0962 0.2563 -1.0826 16ALA HA 221 5.341 4.608 10.552 0.7962 -0.5549 0.1504 16ALA CB 222 5.530 4.615 10.459 0.6446 -0.1858 -0.4793 16ALA HB1 223 5.558 4.517 10.503 0.1337 0.1920 0.7378 16ALA HB2 224 5.486 4.592 10.359 -0.1297 0.7957 -0.3721 16ALA HB3 225 5.617 4.683 10.450 -0.2806 0.9973 -0.6462 16ALA C 226 5.472 4.717 10.675 0.6800 -0.0630 -0.2327 16ALA O 227 5.514 4.831 10.705 -0.4322 -0.4386 -0.2537 17VAL N 228 5.481 4.617 10.762 -0.1101 0.0668 -0.0613 17VAL HN 229 5.454 4.524 10.738 2.3147 -0.2181 -2.0023 17VAL CA 230 5.524 4.626 10.904 -0.5991 -0.5304 0.2157 17VAL HA 231 5.604 4.698 10.906 0.9957 -2.1547 -1.2983 17VAL CB 232 5.409 4.667 10.995 0.3961 -0.1557 -0.6203 17VAL HB 233 5.353 4.743 10.936 0.5933 -0.3860 -1.1047 17VAL CG1 234 5.311 4.554 11.019 0.6660 0.3213 0.5646 17VAL HG11 235 5.349 4.477 11.090 -2.6263 -1.2355 0.8163 17VAL HG12 236 5.214 4.601 11.045 0.0359 -0.3154 -0.5863 17VAL HG13 237 5.285 4.490 10.932 0.0966 -0.0618 1.0074 17VAL CG2 238 5.450 4.738 11.130 -0.0598 0.3607 0.3899 17VAL HG21 239 5.501 4.659 11.191 -0.7315 -1.0536 -0.8062 17VAL HG22 240 5.525 4.818 11.111 -0.1659 0.2536 -0.5371 17VAL HG23 241 5.366 4.782 11.188 -0.6333 -2.0907 1.5554 17VAL C 242 5.582 4.492 10.948 0.6139 0.1288 -0.0356 17VAL O 243 5.554 4.383 10.889 0.6231 -0.3336 -0.1722 18ASN N 244 5.667 4.489 11.052 0.3630 -0.3597 -0.6275 18ASN HN 245 5.704 4.570 11.097 -0.2445 0.0811 -0.9127 18ASN CA 246 5.698 4.360 11.118 0.0229 -0.4254 0.7149 18ASN HA 247 5.722 4.291 11.038 2.4806 1.2077 -0.0812 18ASN CB 248 5.820 4.377 11.213 -0.0882 0.0052 -0.1550 18ASN HB1 249 5.804 4.469 11.272 2.2731 -0.0512 0.6907 18ASN HB2 250 5.827 4.298 11.290 -2.7206 0.7518 0.9316 18ASN CG 251 5.959 4.370 11.139 0.1810 -0.1202 0.4204 18ASN OD1 252 6.018 4.271 11.113 -1.3099 0.6287 0.4092 18ASN ND2 253 6.009 4.490 11.098 0.1101 -0.2922 0.4599 18ASN HD22 254 5.946 4.567 11.103 1.0269 0.5120 0.0409 18ASN C 255 5.589 4.308 11.209 0.1826 0.1474 -0.1857 18ASN O 256 5.531 4.386 11.282 0.2251 -0.2932 0.1381 19CYS N 257 5.549 4.182 11.199 -0.3186 -0.1190 0.1314 19CYS HN 258 5.597 4.118 11.139 0.0914 0.2558 0.0479 19CYS CA 259 5.444 4.116 11.271 -0.4466 0.2850 -0.4658 19CYS HA 260 5.354 4.176 11.277 -1.2528 -0.8782 -0.7268 19CYS CB 261 5.403 3.975 11.206 0.3639 -0.4763 0.0260 19CYS HB1 262 5.494 3.912 11.193 0.5687 -0.4356 1.1428 19CYS HB2 263 5.324 3.929 11.269 0.9782 -2.9770 -0.9059 19CYS SG 264 5.337 3.988 11.037 -0.4735 -0.2217 0.3242 19CYS C 265 5.488 4.090 11.414 -0.1641 0.5124 -0.5466 19CYS O 266 5.603 4.060 11.449 -0.0350 0.0331 -0.9400 20SER N 267 5.392 4.097 11.511 0.2410 0.3471 -0.1095 20SER HN 268 5.309 4.143 11.481 0.0405 0.3297 0.4121 20SER CA 269 5.405 4.065 11.659 0.6123 0.8146 0.0593 20SER HA 270 5.489 4.120 11.700 2.5916 0.5847 -3.2885 20SER CB 271 5.276 4.089 11.743 0.7906 -0.2951 -0.2421 20SER HB1 272 5.188 4.036 11.701 1.6734 -1.5221 -0.5824 20SER HB2 273 5.301 4.055 11.846 0.0836 -0.8282 -0.2442 20SER OG 274 5.242 4.225 11.752 -0.6285 -0.0196 -0.3546 20SER HG1 275 5.311 4.271 11.799 -1.8789 -0.1139 1.6820 20SER C 276 5.440 3.919 11.674 -0.1477 0.5767 0.5185 20SER O 277 5.401 3.836 11.591 -0.1617 0.6680 -0.4584 21SER N 278 5.517 3.885 11.776 -0.8038 0.2408 -0.1230 21SER HN 279 5.543 3.956 11.841 2.4196 -0.6119 -0.3163 21SER CA 280 5.579 3.752 11.791 0.0353 -0.0688 -0.2646 21SER HA 281 5.647 3.741 11.707 -1.7912 -1.0550 -1.6878 21SER CB 282 5.645 3.741 11.932 0.2838 -0.0166 0.3155 21SER HB1 283 5.696 3.647 11.961 1.8574 0.8426 0.4182 21SER HB2 284 5.730 3.812 11.925 0.5477 -0.5194 -3.0794 21SER OG 285 5.564 3.765 12.045 -0.4128 0.5591 0.0394 21SER HG1 286 5.508 3.687 12.052 -1.5666 1.1794 -1.6046 21SER C 287 5.484 3.634 11.788 -0.1666 0.5639 0.3925 21SER O 288 5.523 3.530 11.738 0.1471 -0.3682 -0.1134 22ASP N 289 5.360 3.645 11.838 -0.4287 -0.0300 -0.4183 22ASP HN 290 5.333 3.739 11.857 1.7146 0.7793 -1.2022 22ASP CA 291 5.266 3.535 11.824 0.0612 -0.0433 0.3081 22ASP HA 292 5.309 3.445 11.864 -1.0474 0.2545 2.3153 22ASP CB 293 5.141 3.557 11.912 -0.6342 -0.4036 -0.3676 22ASP HB1 294 5.183 3.546 12.014 0.8080 -1.2929 -1.0256 22ASP HB2 295 5.105 3.659 11.887 1.1582 0.6623 1.1446 22ASP CG 296 5.029 3.455 11.911 0.2416 -0.1912 -0.3343 22ASP OD1 297 4.914 3.496 11.953 0.5408 -0.4527 0.5741 22ASP OD2 298 5.051 3.330 11.895 -0.0406 -0.4596 0.1730 22ASP C 299 5.229 3.493 11.686 -0.1025 -0.4942 -0.1322 22ASP O 300 5.187 3.377 11.658 0.0282 -0.4456 -0.4271 23PHE N 301 5.233 3.588 11.590 -0.1930 -0.4771 -0.5125 23PHE HN 302 5.249 3.681 11.623 -2.0198 -1.0689 2.3931 23PHE CA 303 5.202 3.564 11.452 -0.5608 -0.9411 0.4485 23PHE HA 304 5.117 3.497 11.451 -1.2194 -0.1627 1.7303 23PHE CB 305 5.166 3.691 11.381 -0.5114 0.0212 0.9260 23PHE HB1 306 5.251 3.763 11.374 1.5526 -2.3491 -0.2161 23PHE HB2 307 5.133 3.679 11.276 0.6387 0.0703 0.5381 23PHE CG 308 5.053 3.768 11.440 0.4263 0.8646 -0.1709 23PHE CD1 309 5.070 3.908 11.473 0.5795 -0.4784 0.7709 23PHE HD1 310 5.168 3.954 11.466 0.6890 -0.7561 0.4559 23PHE CE1 311 4.952 3.987 11.502 0.1805 -0.2195 0.1358 23PHE HE1 312 4.964 4.094 11.513 1.1299 -0.2516 -0.4621 23PHE CZ 313 4.828 3.926 11.495 -0.3798 -0.3549 0.3973 23PHE HZ 314 4.741 3.984 11.523 0.2282 -0.6149 3.1197 23PHE CD2 315 4.928 3.706 11.461 0.6992 0.0758 -0.0778 23PHE HD2 316 4.907 3.600 11.455 -3.1950 0.4787 2.7973 23PHE CE2 317 4.814 3.785 11.489 -0.7914 -0.4013 0.3631 23PHE HE2 318 4.713 3.747 11.485 -0.4592 -1.2801 0.1190 23PHE C 319 5.318 3.495 11.377 -0.2014 0.1063 -0.0746 23PHE O 320 5.438 3.532 11.387 0.4558 0.4364 -0.1205 24ASP N 321 5.297 3.397 11.291 0.0771 0.2441 -0.1657 24ASP HN 322 5.203 3.363 11.295 -0.2775 1.3271 1.5219 24ASP CA 323 5.399 3.327 11.215 0.0451 0.0921 0.3223 24ASP HA 324 5.490 3.385 11.217 -0.3291 0.7592 -0.9547 24ASP CB 325 5.423 3.182 11.265 0.2338 0.0126 1.3974 24ASP HB1 326 5.509 3.133 11.214 1.6956 3.3614 0.3690 24ASP HB2 327 5.452 3.202 11.371 0.1874 -0.0525 1.4221 24ASP CG 328 5.302 3.096 11.276 0.5555 0.5273 1.0050 24ASP OD1 329 5.330 2.977 11.326 0.7281 0.0644 0.2959 24ASP OD2 330 5.187 3.131 11.238 -0.2076 0.4796 0.2284 24ASP C 331 5.361 3.326 11.060 -0.8048 0.3079 0.0335 24ASP O 332 5.440 3.277 10.980 0.0243 0.1191 0.9903 25ALA N 333 5.243 3.372 11.016 -0.4985 -0.3060 0.7725 25ALA HN 334 5.177 3.407 11.082 0.2420 0.4349 1.1394 25ALA CA 335 5.185 3.372 10.886 -0.0692 -0.5016 0.4700 25ALA HA 336 5.254 3.332 10.812 -1.7884 1.9263 -2.6939 25ALA CB 337 5.056 3.283 10.881 -0.5248 -0.1943 -0.3882 25ALA HB1 338 5.028 3.271 10.774 -0.6579 -1.0856 -0.2651 25ALA HB2 339 5.098 3.188 10.921 0.6251 0.0071 -1.0722 25ALA HB3 340 4.981 3.316 10.957 0.0386 -1.1695 0.6191 25ALA C 341 5.149 3.510 10.849 0.0969 0.2200 -0.6887 25ALA O 342 5.146 3.594 10.938 0.0694 -0.0826 -0.1168 26CYS N 343 5.112 3.533 10.723 0.8640 0.1797 0.0282 26CYS HN 344 5.143 3.474 10.649 -0.7072 -2.4579 1.3592 26CYS CA 345 5.058 3.664 10.691 0.3754 -0.7338 -0.0882 26CYS HA 346 5.006 3.708 10.775 -0.3132 -2.2437 0.3093 26CYS CB 347 5.158 3.753 10.619 0.1522 -0.2797 -0.5415 26CYS HB1 348 5.165 3.735 10.509 -1.6457 -2.1981 -0.4082 26CYS HB2 349 5.121 3.857 10.630 1.9866 0.2586 1.1182 26CYS SG 350 5.320 3.765 10.698 0.3284 0.4372 0.1487 26CYS C 351 4.953 3.635 10.588 0.2310 -0.6469 0.3070 26CYS O 352 4.967 3.532 10.519 -0.0929 0.0351 0.4405 27LEU N 353 4.843 3.718 10.582 -0.8544 0.0632 0.1233 27LEU HN 354 4.839 3.798 10.642 -1.6491 0.4810 -0.4669 27LEU CA 355 4.726 3.688 10.499 -0.2402 0.4588 0.1069 27LEU HA 356 4.758 3.605 10.439 0.2840 -0.2322 1.2983 27LEU CB 357 4.604 3.653 10.586 -1.3830 0.1959 -0.7489 27LEU HB1 358 4.557 3.742 10.632 0.4491 -0.2638 2.2962 27LEU HB2 359 4.643 3.590 10.669 -0.2437 1.2592 -0.4460 27LEU CG 360 4.498 3.568 10.511 0.3962 -0.0815 0.5917 27LEU HG 361 4.543 3.528 10.417 -3.3027 -0.9187 -1.0267 27LEU CD1 362 4.456 3.462 10.607 0.1187 0.2813 0.1625 27LEU HD11 363 4.418 3.492 10.707 -0.2888 -0.8307 0.3601 27LEU HD12 364 4.378 3.401 10.557 -0.8090 1.9667 -0.5145 27LEU HD13 365 4.549 3.407 10.633 0.3662 0.4159 -0.4181 27LEU CD2 366 4.371 3.649 10.477 -0.2072 0.2065 0.4025 27LEU HD21 367 4.407 3.745 10.435 1.2795 -0.5031 -0.0256 27LEU HD22 368 4.311 3.585 10.409 0.0955 -0.8494 1.0907 27LEU HD23 369 4.306 3.653 10.567 -1.0400 0.3010 -0.1913 27LEU C 370 4.697 3.805 10.414 -0.1967 -0.4382 0.2479 27LEU O 371 4.708 3.924 10.449 -0.0243 -0.4295 -0.4556 28ILE N 372 4.661 3.773 10.288 -0.5337 -0.6443 -0.2794 28ILE HN 373 4.673 3.680 10.254 1.7440 0.0980 -1.7555 28ILE CA 374 4.598 3.865 10.196 -0.6014 0.0029 -0.1692 28ILE HA 375 4.572 3.951 10.256 -0.8930 -0.4037 0.2917 28ILE CB 376 4.688 3.927 10.088 1.0007 0.3184 0.2414 28ILE HB 377 4.772 3.970 10.146 -0.4721 2.1625 1.0918 28ILE CG2 378 4.754 3.815 10.002 0.2495 -0.2065 0.2405 28ILE HG21 379 4.679 3.754 9.948 1.9647 -0.2936 -2.2390 28ILE HG22 380 4.821 3.859 9.925 -0.3606 -0.9750 -0.7621 28ILE HG23 381 4.820 3.749 10.063 -0.5970 -0.5063 0.8413 28ILE CG1 382 4.638 4.047 10.001 0.0364 0.2194 0.1317 28ILE HG11 383 4.728 4.104 9.968 -0.3214 0.5212 -0.3202 28ILE HG12 384 4.588 4.129 10.057 0.1276 0.8576 -0.7102 28ILE CD 385 4.556 4.008 9.876 0.6924 -0.2741 -0.8717 28ILE HD1 386 4.498 4.091 9.830 1.2249 1.4232 1.3467 28ILE HD2 387 4.622 3.951 9.807 -0.7364 -0.4919 -2.0989 28ILE HD3 388 4.481 3.929 9.898 -0.0443 0.3724 -1.0214 28ILE C 389 4.469 3.809 10.143 0.0809 -0.1794 -0.1472 28ILE O 390 4.457 3.687 10.112 -0.3436 -0.0979 0.4308 29THR N 391 4.368 3.900 10.149 -0.3964 0.0477 -0.7055 29THR HN 392 4.375 3.990 10.190 -1.5840 -0.3451 0.4173 29THR CA 393 4.245 3.871 10.077 -0.6314 0.0552 -0.2419 29THR HA 394 4.264 3.801 9.997 -1.3815 0.6391 -0.9279 29THR CB 395 4.141 3.798 10.170 0.3644 -0.3016 0.5664 29THR HB 396 4.180 3.705 10.215 0.5950 -0.4211 0.1227 29THR OG1 397 4.019 3.769 10.103 0.0770 0.0449 -0.3680 29THR HG1 398 4.042 3.698 10.042 1.7526 -0.7435 1.0806 29THR CG2 399 4.107 3.888 10.288 -0.5345 -0.0539 -0.4982 29THR HG21 400 4.197 3.932 10.337 0.9991 -2.3646 -1.0332 29THR HG22 401 4.046 3.970 10.243 -1.1008 -0.5417 -0.6334 29THR HG23 402 4.057 3.824 10.364 -0.8967 0.6958 -0.0989 29THR C 403 4.200 3.997 10.012 0.4425 -0.3984 -0.5438 29THR O 404 4.238 4.103 10.052 -0.3971 0.2177 0.2780 30LYS N 405 4.138 3.976 9.894 -0.2549 -0.5113 0.1458 30LYS HN 406 4.122 3.880 9.872 0.1562 -0.3996 -0.6918 30LYS CA 407 4.085 4.076 9.816 0.0900 0.2537 -0.1133 30LYS HA 408 4.079 4.169 9.869 -1.8493 0.4251 -0.5344 30LYS CB 409 4.176 4.089 9.695 0.7265 -0.4289 0.0885 30LYS HB1 410 4.138 4.172 9.632 3.0835 -1.7576 -3.4391 30LYS HB2 411 4.280 4.118 9.725 0.3266 -0.2804 1.4024 30LYS CG 412 4.193 3.970 9.606 -0.2549 -0.6442 0.5375 30LYS HG1 413 4.096 3.963 9.553 0.2252 1.8952 -0.8254 30LYS HG2 414 4.204 3.874 9.662 -0.3901 -0.1954 1.3469 30LYS CD 415 4.313 3.966 9.502 -0.4676 0.4473 0.1679 30LYS HD1 416 4.293 3.887 9.427 1.6571 0.9494 -1.0154 30LYS HD2 417 4.409 3.944 9.553 -0.6097 -1.9847 -0.4990 30LYS CE 418 4.330 4.096 9.423 0.7795 0.5127 -0.1656 30LYS HE1 419 4.328 4.191 9.481 -3.2190 0.3917 0.1834 30LYS HE2 420 4.246 4.118 9.355 -0.2411 0.9008 1.1637 30LYS NZ 421 4.450 4.093 9.344 -0.4327 0.2574 -0.1168 30LYS HZ1 422 4.538 4.104 9.398 -0.5038 2.3970 -0.3649 30LYS HZ2 423 4.460 4.004 9.291 0.8094 0.3026 0.0059 30LYS HZ3 424 4.448 4.169 9.274 -0.3577 -0.9766 -1.4975 30LYS C 425 3.946 4.043 9.772 -0.3805 -1.2168 0.7948 30LYS O 426 3.897 3.933 9.775 -0.1901 0.4526 -0.2970 31ALA N 427 3.877 4.152 9.724 -0.1202 0.0621 0.2276 31ALA HN 428 3.911 4.244 9.740 0.4325 -0.5247 2.8771 31ALA CA 429 3.748 4.143 9.654 -0.3025 0.1382 0.5624 31ALA HA 430 3.741 4.046 9.606 -0.6236 -0.6379 2.0880 31ALA CB 431 3.648 4.156 9.768 -0.1673 0.0711 -0.1497 31ALA HB1 432 3.544 4.150 9.730 -0.2886 2.0423 -0.2378 31ALA HB2 433 3.662 4.066 9.832 -0.6483 -0.3564 -0.6426 31ALA HB3 434 3.649 4.244 9.836 -0.6490 -0.6059 0.7530 31ALA C 435 3.730 4.252 9.560 0.2884 0.1433 0.0587 31ALA O 436 3.732 4.368 9.600 -0.2141 -0.3684 0.6230 32GLY N 437 3.714 4.229 9.424 0.5789 0.3419 -0.0059 32GLY HN 438 3.725 4.139 9.382 1.0437 2.3501 -4.7905 32GLY CA 439 3.714 4.339 9.328 -0.5316 -0.8220 0.2414 32GLY HA1 440 3.638 4.410 9.357 -1.1201 -1.2171 -0.2824 32GLY HA2 441 3.707 4.298 9.228 -0.5286 -1.7426 0.6075 32GLY C 442 3.842 4.427 9.328 0.7978 -0.0477 -0.5946 32GLY O 443 3.958 4.384 9.321 0.1043 0.1010 0.2837 33LEU N 444 3.818 4.552 9.349 0.0640 0.8473 -0.0298 33LEU HN 445 3.724 4.582 9.357 0.6056 2.5186 0.5034 33LEU CA 446 3.926 4.645 9.379 0.5859 0.3857 -0.5472 33LEU HA 447 4.011 4.628 9.316 0.9406 0.2523 -0.0327 33LEU CB 448 3.897 4.788 9.327 0.0234 0.1549 -0.2302 33LEU HB1 449 3.977 4.861 9.354 -1.2216 1.1031 1.0313 33LEU HB2 450 3.802 4.819 9.375 0.2583 -0.1055 0.4180 33LEU CG 451 3.874 4.786 9.176 -0.0707 -0.4486 -0.2672 33LEU HG 452 3.823 4.694 9.140 0.4079 -0.2051 -1.5929 33LEU CD1 453 3.779 4.898 9.139 1.1056 0.2112 -0.2411 33LEU HD11 454 3.733 4.893 9.038 0.0504 0.3857 0.2238 33LEU HD12 455 3.688 4.896 9.201 0.4263 -1.3042 -1.2259 33LEU HD13 456 3.834 4.995 9.140 1.0838 0.2171 0.2358 33LEU CD2 457 3.998 4.793 9.091 -0.3862 0.0819 0.3325 33LEU HD21 458 4.083 4.726 9.116 -1.2122 -0.9113 0.5528 33LEU HD22 459 3.974 4.801 8.983 3.6489 0.8235 -0.6513 33LEU HD23 460 4.048 4.890 9.111 0.5235 -0.7003 2.0892 33LEU C 461 3.983 4.654 9.521 -0.2958 0.4875 -0.0436 33LEU O 462 4.098 4.698 9.541 0.6269 -0.3584 -0.4314 34GLN N 463 3.910 4.600 9.615 -0.1291 0.1719 0.8428 34GLN HN 464 3.822 4.567 9.582 0.4923 -0.4583 -0.2101 34GLN CA 465 3.935 4.602 9.761 0.6007 0.2059 0.4133 34GLN HA 466 3.981 4.697 9.782 1.3346 -0.4249 1.7681 34GLN CB 467 3.799 4.601 9.839 -0.3142 -0.0282 0.3486 34GLN HB1 468 3.753 4.500 9.850 -1.1086 0.3654 0.7581 34GLN HB2 469 3.826 4.626 9.944 -1.6644 -1.7612 1.1729 34GLN CG 470 3.691 4.701 9.795 -0.2451 0.3183 -0.1524 34GLN HG1 471 3.666 4.687 9.687 2.1972 -0.0107 -0.7221 34GLN HG2 472 3.610 4.687 9.870 -0.1740 0.8545 0.0241 34GLN CD 473 3.748 4.841 9.803 0.3457 0.6233 -0.4815 34GLN OE1 474 3.783 4.886 9.692 0.3766 0.1730 -0.0928 34GLN NE2 475 3.760 4.905 9.919 -0.1435 -0.5813 -0.6827 34GLN HE21 476 3.760 4.851 10.003 1.6076 2.0428 1.1271 34GLN HE22 477 3.761 5.005 9.927 -0.6451 -0.6785 0.9561 34GLN C 478 4.031 4.498 9.804 -0.1664 0.4965 -0.1893 34GLN O 479 4.037 4.390 9.748 -0.4619 0.2643 -0.1555 35VAL N 480 4.109 4.532 9.917 -0.2590 0.0124 0.8548 35VAL HN 481 4.114 4.623 9.957 -0.6453 -0.4091 1.9051 35VAL CA 482 4.213 4.455 9.976 0.0555 0.0845 0.6024 35VAL HA 483 4.203 4.354 9.940 -0.4598 -1.2318 4.0617 35VAL CB 484 4.355 4.512 9.945 -0.1433 -0.1290 0.5210 35VAL HB 485 4.376 4.599 10.012 -1.2839 1.5549 -1.1929 35VAL CG1 486 4.466 4.404 9.959 0.3979 -0.1079 -0.0142 35VAL HG11 487 4.454 4.346 10.053 0.6903 0.9983 0.7245 35VAL HG12 488 4.456 4.336 9.872 -3.3875 0.8751 -0.5247 35VAL HG13 489 4.568 4.448 9.951 0.2353 0.3283 0.2505 35VAL CG2 490 4.365 4.578 9.804 -0.2730 0.4212 0.5664 35VAL HG21 491 4.462 4.629 9.785 -1.3636 2.1950 -0.5357 35VAL HG22 492 4.340 4.496 9.733 1.9419 0.2292 -0.0679 35VAL HG23 493 4.298 4.667 9.800 1.9044 2.1214 -1.7046 35VAL C 494 4.192 4.452 10.125 0.3690 -0.1559 -0.3401 35VAL O 495 4.148 4.555 10.176 0.1187 0.4159 -0.2720 36TYR N 496 4.223 4.340 10.195 -0.1710 0.3797 -0.8522 36TYR HN 497 4.241 4.256 10.144 1.5675 -1.7903 2.9396 36TYR CA 498 4.244 4.331 10.343 -0.0234 0.1137 0.9632 36TYR HA 499 4.263 4.432 10.378 -0.3350 -0.2661 2.2791 36TYR CB 500 4.110 4.291 10.410 0.1907 -0.7157 -0.1910 36TYR HB1 501 4.042 4.379 10.404 -1.4988 -1.9849 -0.4419 36TYR HB2 502 4.054 4.205 10.367 -0.3437 -0.4629 -0.0183 36TYR CG 503 4.129 4.262 10.558 0.3028 0.3705 0.0635 36TYR CD1 504 4.143 4.127 10.588 -0.2574 0.6970 0.7708 36TYR HD1 505 4.141 4.048 10.514 0.7438 2.0213 -0.7441 36TYR CE1 506 4.140 4.080 10.725 -0.0764 -0.2087 0.3484 36TYR HE1 507 4.141 3.973 10.740 1.8352 -0.2501 0.1870 36TYR CZ 508 4.113 4.174 10.830 0.2309 -0.0178 -0.3234 36TYR OH 509 4.076 4.123 10.954 -0.5787 -0.0479 0.7567 36TYR HH 510 4.042 4.201 10.999 -2.6263 1.8247 -3.4715 36TYR CD2 511 4.118 4.354 10.664 -0.4866 0.1492 -0.5401 36TYR HD2 512 4.113 4.459 10.639 1.0574 0.4699 0.3191 36TYR CE2 513 4.095 4.312 10.792 -0.1255 0.7293 0.3071 36TYR HE2 514 4.070 4.386 10.867 -0.5047 0.0936 0.8193 36TYR C 515 4.372 4.255 10.366 -0.3407 0.5428 -0.3598 36TYR O 516 4.395 4.150 10.312 0.6727 0.3424 -0.1805 37ASN N 517 4.466 4.314 10.439 0.1680 -0.0671 -0.1014 37ASN HN 518 4.434 4.394 10.490 -0.2299 -0.3382 0.0807 37ASN CA 519 4.602 4.277 10.464 -0.0379 -0.3792 -0.0527 37ASN HA 520 4.607 4.176 10.427 1.1230 -0.0903 -0.7414 37ASN CB 521 4.701 4.380 10.391 -0.0389 0.0744 0.2824 37ASN HB1 522 4.652 4.478 10.374 -2.1795 -1.0462 -0.3808 37ASN HB2 523 4.791 4.396 10.455 -1.0513 -1.7605 2.2937 37ASN CG 524 4.765 4.332 10.259 -0.5999 0.3814 -0.6015 37ASN OD1 525 4.749 4.383 10.150 -0.3354 0.1537 0.5038 37ASN ND2 526 4.844 4.217 10.271 0.4110 0.4337 -0.0849 37ASN HD21 527 4.869 4.188 10.364 -2.5883 0.3599 0.8094 37ASN HD22 528 4.891 4.193 10.186 -1.7679 -0.4313 -1.1376 37ASN C 529 4.632 4.269 10.612 0.4002 -0.2384 0.7396 37ASN O 530 4.605 4.360 10.684 0.5604 -0.3735 0.2148 38LYS N 531 4.679 4.151 10.661 -0.3208 1.0644 -0.7403 38LYS HN 532 4.717 4.086 10.597 4.3800 1.0944 1.5788 38LYS CA 533 4.703 4.125 10.803 0.1782 -0.4127 -0.3194 38LYS HA 534 4.740 4.212 10.856 0.8633 -0.0816 -1.3065 38LYS CB 535 4.575 4.074 10.874 0.5998 0.4337 -0.8864 38LYS HB1 536 4.596 4.040 10.978 2.4858 -0.8302 -1.6438 38LYS HB2 537 4.552 3.991 10.804 1.6221 -0.4170 -0.2442 38LYS CG 538 4.458 4.179 10.890 0.1142 -0.0366 -0.2560 38LYS HG1 539 4.368 4.126 10.930 0.0774 -0.3787 -0.7872 38LYS HG2 540 4.422 4.213 10.791 0.8277 3.1707 0.4899 38LYS CD 541 4.495 4.297 10.983 0.7579 -0.0679 0.1606 38LYS HD1 542 4.573 4.358 10.933 0.4944 -0.7740 -1.1641 38LYS HD2 543 4.545 4.242 11.066 1.9966 1.2972 0.3536 38LYS CE 544 4.370 4.384 11.017 -0.4404 0.7844 -0.0992 38LYS HE1 545 4.285 4.316 11.042 -0.5033 0.8887 -0.0264 38LYS HE2 546 4.333 4.464 10.949 0.3142 -0.1264 -1.6266 38LYS NZ 547 4.412 4.450 11.147 -0.4324 -0.4765 -0.1068 38LYS HZ1 548 4.427 4.384 11.226 -1.3958 0.0886 0.5775 38LYS HZ2 549 4.500 4.500 11.121 -0.8432 -0.1086 -0.8232 38LYS HZ3 550 4.336 4.516 11.173 0.1460 -0.2494 1.0847 38LYS C 551 4.813 4.023 10.831 0.1138 0.1605 -0.3273 38LYS O 552 4.850 3.946 10.742 0.0559 0.4622 0.1316 39CYS N 553 4.871 4.028 10.954 0.0521 -0.0605 0.5741 39CYS HN 554 4.829 4.081 11.027 -2.3795 -1.8798 0.6092 39CYS CA 555 4.948 3.910 10.991 -0.7715 -0.1242 0.0811 39CYS HA 556 5.002 3.865 10.909 0.0024 1.0178 -0.0659 39CYS CB 557 5.045 3.953 11.108 -0.5072 0.0927 0.4768 39CYS HB1 558 4.983 3.980 11.195 0.7426 -0.6587 1.6389 39CYS HB2 559 5.114 3.869 11.132 -0.7159 0.1749 1.3982 39CYS SG 560 5.165 4.089 11.060 -0.3498 -0.2305 0.5977 39CYS C 561 4.863 3.799 11.048 0.4841 0.7601 0.8984 39CYS O 562 4.743 3.816 11.089 -0.1094 -0.0915 1.2101 40TRP N 563 4.904 3.671 11.061 -0.8250 -0.3359 -0.1777 40TRP HN 564 5.001 3.648 11.060 -0.3464 1.5427 0.0945 40TRP CA 565 4.812 3.568 11.097 -0.2950 -0.6123 -0.0825 40TRP HA 566 4.736 3.601 11.166 -0.9315 -4.0415 1.0502 40TRP CB 567 4.742 3.517 10.970 0.3674 -0.2650 -0.4034 40TRP HB1 568 4.730 3.612 10.913 1.1191 0.8947 1.2737 40TRP HB2 569 4.790 3.443 10.903 -2.2158 -1.5321 -1.0070 40TRP CG 570 4.601 3.463 10.987 0.1642 0.0012 -0.8963 40TRP CD1 571 4.553 3.341 11.017 0.3458 0.0713 -0.0629 40TRP HD1 572 4.605 3.249 10.994 1.1118 0.9249 -2.0273 40TRP NE1 573 4.417 3.340 11.018 -0.0477 -0.3733 0.3751 40TRP HE1 574 4.359 3.265 11.041 -0.2597 -0.3847 -0.2003 40TRP CE2 575 4.373 3.467 10.991 0.5327 -0.2099 -0.0215 40TRP CD2 576 4.484 3.548 10.974 0.4300 0.0162 -0.1187 40TRP CE3 577 4.470 3.687 10.941 0.0081 0.4451 0.3754 40TRP HE3 578 4.557 3.750 10.930 -0.8188 1.2427 -2.1816 40TRP CZ3 579 4.345 3.735 10.916 1.0270 0.2436 -0.0536 40TRP HZ3 580 4.333 3.836 10.878 -1.1939 -0.0822 -0.3232 40TRP CZ2 581 4.245 3.520 10.968 -0.2907 -0.0308 0.5258 40TRP HZ2 582 4.158 3.461 10.995 -0.2954 0.0136 0.6093 40TRP CH2 583 4.224 3.653 10.923 -0.4023 0.9602 0.3312 40TRP HH2 584 4.128 3.689 10.887 -0.5773 0.8113 0.6456 40TRP C 585 4.889 3.454 11.156 0.0361 1.0351 -0.0768 40TRP O 586 5.011 3.457 11.168 1.0208 0.8387 0.6160 41LYS N 587 4.816 3.345 11.207 0.3276 -0.7484 0.5261 41LYS HN 588 4.718 3.354 11.225 0.3357 1.5020 -0.1955 41LYS CA 589 4.872 3.226 11.270 -0.2719 0.4627 -0.5681 41LYS HA 590 4.979 3.231 11.281 -0.1687 -0.3086 -1.1546 41LYS CB 591 4.808 3.200 11.405 0.3577 0.3474 -0.2701 41LYS HB1 592 4.698 3.191 11.394 0.5836 -0.6258 -2.3390 41LYS HB2 593 4.835 3.097 11.436 -2.0740 0.1282 1.3986 41LYS CG 594 4.851 3.310 11.514 0.0114 -0.0654 -1.0193 41LYS HG1 595 4.809 3.412 11.500 -0.3056 0.5635 3.2950 41LYS HG2 596 4.962 3.322 11.514 -0.1349 1.5352 -1.8471 41LYS CD 597 4.794 3.270 11.658 -0.2156 0.4585 0.7606 41LYS HD1 598 4.683 3.264 11.653 -0.1478 0.0525 -0.4009 41LYS HD2 599 4.824 3.350 11.729 -0.3330 1.4009 -0.2340 41LYS CE 600 4.837 3.133 11.719 0.7046 -0.2486 -0.0324 41LYS HE1 601 4.817 3.048 11.650 0.9654 1.0046 -1.7246 41LYS HE2 602 4.783 3.113 11.814 -3.2720 0.4922 -1.9390 41LYS NZ 603 4.984 3.130 11.727 -0.2286 0.2625 -0.4312 41LYS HZ1 604 5.025 3.163 11.638 2.4964 -1.6352 -0.0177 41LYS HZ2 605 5.017 3.196 11.800 0.6756 0.0320 -0.6186 41LYS HZ3 606 5.020 3.034 11.745 0.9041 1.0860 2.3855 41LYS C 607 4.844 3.111 11.173 0.2856 -1.3672 0.0866 41LYS O 608 4.726 3.084 11.142 0.0165 -0.2302 -0.4509 42PHE N 609 4.947 3.033 11.131 0.0474 0.4490 -0.0276 42PHE HN 610 5.041 3.050 11.156 1.0580 0.5793 -3.3700 42PHE CA 611 4.932 2.960 11.008 -0.3194 -0.5782 0.3831 42PHE HA 612 4.893 3.030 10.936 2.0501 1.2779 0.7788 42PHE CB 613 5.068 2.900 10.974 0.3999 0.3863 0.4273 42PHE HB1 614 5.157 2.962 10.994 -0.5582 1.5319 1.2499 42PHE HB2 615 5.081 2.816 11.046 1.9731 0.7375 0.5812 42PHE CG 616 5.078 2.832 10.841 0.8877 -0.2772 0.6330 42PHE CD1 617 5.078 2.910 10.729 0.1529 0.1032 0.6685 42PHE HD1 618 5.069 3.017 10.736 0.8086 0.3202 -1.1427 42PHE CE1 619 5.104 2.857 10.595 0.0634 -0.2394 0.0816 42PHE HE1 620 5.104 2.916 10.505 -0.0304 -1.5121 -0.7752 42PHE CZ 621 5.121 2.720 10.583 0.0181 0.1950 0.0646 42PHE HZ 622 5.133 2.674 10.486 2.6625 -3.1111 1.7765 42PHE CD2 623 5.097 2.692 10.828 -0.5722 -0.2515 0.4147 42PHE HD2 624 5.106 2.627 10.913 -0.0107 1.1999 1.5113 42PHE CE2 625 5.115 2.638 10.700 -0.2561 -0.1525 0.1733 42PHE HE2 626 5.118 2.533 10.674 0.5125 -0.0864 -0.0208 42PHE C 627 4.827 2.842 11.023 0.1657 -0.0058 0.7983 42PHE O 628 4.750 2.812 10.925 -0.7624 -0.3413 -0.1810 43GLU N 629 4.822 2.788 11.140 0.3058 0.3151 -0.6240 43GLU HN 630 4.880 2.820 11.214 -0.2400 -0.8358 0.3430 43GLU CA 631 4.727 2.680 11.165 -0.3790 -0.9018 -0.3906 43GLU HA 632 4.744 2.617 11.080 1.4536 -2.4423 1.0269 43GLU CB 633 4.763 2.604 11.298 0.1370 -0.1128 -0.0190 43GLU HB1 634 4.689 2.527 11.328 0.7293 -0.3227 0.9507 43GLU HB2 635 4.751 2.678 11.380 3.6603 -1.5962 2.0475 43GLU CG 636 4.904 2.542 11.303 0.4092 0.3990 -0.7955 43GLU HG1 637 4.922 2.481 11.212 0.5699 -0.0151 -0.4945 43GLU HG2 638 4.988 2.614 11.314 -0.7753 1.7104 -0.1045 43GLU CD 639 4.919 2.452 11.430 -0.5611 -0.0050 0.1690 43GLU OE1 640 4.858 2.343 11.432 -0.1223 -0.2227 -0.0914 43GLU OE2 641 4.999 2.492 11.514 0.6512 -0.2945 0.0217 43GLU C 642 4.576 2.718 11.165 -0.1499 0.5785 1.2221 43GLU O 643 4.485 2.633 11.141 0.1954 0.5215 -0.3461 44HSD N 644 4.548 2.845 11.189 -0.7975 0.0702 -0.8115 44HSD HN 645 4.621 2.912 11.182 -0.8578 0.3855 0.9927 44HSD CA 646 4.414 2.899 11.182 0.6983 -0.9086 -0.0988 44HSD HA 647 4.334 2.827 11.184 1.3359 -1.6413 -0.2709 44HSD CB 648 4.387 3.006 11.289 -0.3228 0.1982 0.0537 44HSD HB1 649 4.297 3.067 11.269 -0.6941 -0.9686 -2.2036 44HSD HB2 650 4.473 3.075 11.302 -2.0449 2.1995 1.5833 44HSD ND1 651 4.280 2.849 11.450 0.0222 -0.6261 -0.1065 44HSD HD1 652 4.230 2.789 11.388 0.6617 -0.0816 -1.1678 44HSD CG 653 4.373 2.950 11.419 -0.2668 0.7316 0.5971 44HSD CE1 654 4.260 2.853 11.584 -0.0403 0.1863 -0.6407 44HSD HE1 655 4.205 2.777 11.640 1.7926 -2.2161 -1.9080 44HSD NE2 656 4.334 2.947 11.642 -1.0637 -0.3251 0.4959 44HSD CD2 657 4.409 3.003 11.541 -0.2163 0.0296 -0.2498 44HSD HD2 658 4.469 3.091 11.559 -1.6565 0.5273 2.5398 44HSD C 659 4.400 2.964 11.049 -0.1966 -0.0965 0.4695 44HSD O 660 4.323 3.057 11.030 -0.2515 0.1091 0.0488 45CYS N 661 4.483 2.924 10.946 -0.0346 0.7619 -0.1972 45CYS HN 662 4.550 2.851 10.956 -1.7383 -0.9071 -0.4618 45CYS CA 663 4.464 2.963 10.811 -0.8530 0.4169 -0.1739 45CYS HA 664 4.408 3.055 10.801 1.5656 1.8033 -1.8332 45CYS CB 665 4.594 2.996 10.721 0.3015 -0.5538 0.0672 45CYS HB1 666 4.663 2.914 10.751 0.4056 -0.4589 0.0861 45CYS HB2 667 4.583 2.989 10.611 -0.7801 -0.9654 0.1829 45CYS SG 668 4.671 3.158 10.748 0.2410 0.2201 0.6312 45CYS C 669 4.385 2.868 10.730 0.5399 0.3542 -0.5306 45CYS O 670 4.372 2.884 10.611 -0.0023 0.1931 -0.7360 46ASN N 671 4.326 2.765 10.792 0.2391 0.9854 0.1027 46ASN HN 672 4.331 2.773 10.891 3.0750 2.6698 -0.0677 46ASN CA 673 4.250 2.662 10.732 0.1950 0.2346 -0.2864 46ASN HA 674 4.312 2.634 10.648 0.0459 0.2002 -0.3838 46ASN CB 675 4.229 2.530 10.817 -0.1037 -0.6462 0.0814 46ASN HB1 676 4.170 2.458 10.756 0.1816 0.8094 -2.0125 46ASN HB2 677 4.326 2.480 10.838 -0.0450 -2.6780 -4.0320 46ASN CG 678 4.148 2.557 10.939 0.2628 0.5383 -0.1364 46ASN OD1 679 4.024 2.566 10.936 0.5047 0.0973 -0.1019 46ASN ND2 680 4.212 2.576 11.051 -0.6065 -0.6877 0.5921 46ASN HD21 681 4.312 2.566 11.053 -0.4587 0.3527 -0.4620 46ASN HD22 682 4.167 2.627 11.124 -0.2403 1.9942 -0.9326 46ASN C 683 4.118 2.713 10.674 0.3085 -0.1476 -0.1283 46ASN O 684 4.069 2.815 10.718 0.3189 0.0730 -0.5935 47PHE N 685 4.062 2.650 10.571 0.2062 0.1016 -0.4353 47PHE HN 686 4.124 2.581 10.537 2.0604 1.0194 0.9056 47PHE CA 687 3.947 2.701 10.501 1.2632 0.1808 0.0973 47PHE HA 688 3.961 2.802 10.464 -1.8252 0.4550 -0.6592 47PHE CB 689 3.913 2.616 10.378 0.1653 -0.5700 0.7260 47PHE HB1 690 4.005 2.607 10.315 0.4691 1.4310 0.8325 47PHE HB2 691 3.883 2.514 10.412 1.7542 -0.4222 2.7508 47PHE CG 692 3.810 2.679 10.292 0.5327 -0.2239 0.5509 47PHE CD1 693 3.674 2.656 10.297 0.7798 -0.1924 -0.1295 47PHE HD1 694 3.645 2.588 10.375 -0.6813 -0.2509 -0.6844 47PHE CE1 695 3.574 2.715 10.223 -0.0329 0.1179 -0.1465 47PHE HE1 696 3.469 2.691 10.229 -0.0604 0.4145 0.7024 47PHE CZ 697 3.619 2.822 10.140 0.2826 -0.2050 0.4161 47PHE HZ 698 3.547 2.869 10.075 -0.5004 -1.6573 0.1809 47PHE CD2 699 3.848 2.786 10.205 -0.1969 -0.3404 0.1313 47PHE HD2 700 3.954 2.806 10.206 -0.4092 0.8837 -0.4567 47PHE CE2 701 3.755 2.853 10.128 0.2646 0.1591 0.9463 47PHE HE2 702 3.777 2.941 10.070 0.6741 0.7152 1.9216 47PHE C 703 3.820 2.715 10.590 0.1368 -0.1474 0.9824 47PHE O 704 3.761 2.824 10.588 -0.1386 0.1162 -0.0801 48ASN N 705 3.783 2.611 10.670 0.4397 -0.7887 0.0168 48ASN HN 706 3.830 2.523 10.668 -0.6430 -1.3756 -0.5568 48ASN CA 707 3.673 2.624 10.765 0.4873 -0.1492 -0.5362 48ASN HA 708 3.580 2.643 10.714 -0.2143 -1.0706 0.3622 48ASN CB 709 3.658 2.497 10.843 -0.0871 0.6669 -0.0162 48ASN HB1 710 3.761 2.471 10.877 0.6074 0.7051 -1.9172 48ASN HB2 711 3.585 2.502 10.926 1.3434 -1.8868 1.5375 48ASN CG 712 3.604 2.385 10.752 -0.4147 0.5154 0.5295 48ASN OD1 713 3.602 2.401 10.629 0.2035 -0.3716 -0.6706 48ASN ND2 714 3.579 2.264 10.805 0.4657 0.3747 -1.5393 48ASN HD21 715 3.615 2.249 10.897 -0.9322 1.6168 -0.7452 48ASN HD22 716 3.523 2.197 10.757 0.7801 -1.8886 1.0404 48ASN C 717 3.683 2.744 10.866 0.0090 0.0485 -0.1277 48ASN O 718 3.589 2.825 10.879 0.6042 -0.1851 -0.1671 49ASP N 719 3.805 2.767 10.917 0.2795 -0.4465 -0.5038 49ASP HN 720 3.883 2.708 10.898 -0.1634 -0.9279 -0.8581 49ASP CA 721 3.836 2.884 11.013 0.4885 0.6977 -0.0913 49ASP HA 722 3.749 2.884 11.076 0.9019 -0.0766 0.4945 49ASP CB 723 3.974 2.873 11.093 0.5222 0.2154 -0.3810 49ASP HB1 724 4.062 2.854 11.028 -1.0860 -3.1755 -1.8436 49ASP HB2 725 3.983 2.971 11.144 2.3028 -0.2149 0.2207 49ASP CG 726 3.982 2.774 11.204 0.7779 0.0770 0.2258 49ASP OD1 727 3.881 2.747 11.279 -0.5069 0.5017 -0.5276 49ASP OD2 728 4.094 2.740 11.240 -0.0248 0.0905 0.5666 49ASP C 729 3.835 3.017 10.942 -0.1614 -0.0120 -0.3796 49ASP O 730 3.777 3.117 10.987 0.0764 -0.1590 -0.7168 50VAL N 731 3.905 3.022 10.825 -0.0887 -0.8712 0.3274 50VAL HN 732 3.962 2.946 10.795 -3.3197 -2.2145 -3.1625 50VAL CA 733 3.922 3.146 10.750 0.2395 0.6235 0.6335 50VAL HA 734 3.948 3.224 10.820 -3.5432 0.6199 2.3390 50VAL CB 735 4.025 3.147 10.637 0.2569 0.1550 -0.6001 50VAL HB 736 4.034 3.056 10.574 2.9442 -1.8434 2.3566 50VAL CG1 737 4.017 3.274 10.546 0.4143 -0.3580 -0.3624 50VAL HG11 738 4.096 3.277 10.468 1.3390 0.7787 0.5887 50VAL HG12 739 3.926 3.294 10.485 0.3153 -1.3609 -0.5655 50VAL HG13 740 4.032 3.369 10.601 -0.5256 -0.2780 -0.2289 50VAL CG2 741 4.163 3.151 10.712 -0.1328 -0.3505 -0.1764 50VAL HG21 742 4.161 3.228 10.792 -0.3347 1.9258 -2.2504 50VAL HG22 743 4.178 3.059 10.772 1.0248 0.0086 0.1048 50VAL HG23 744 4.251 3.165 10.646 0.2628 -1.1576 0.1678 50VAL C 745 3.790 3.192 10.694 0.1448 0.6067 0.1988 50VAL O 746 3.764 3.316 10.704 -0.1638 -0.3375 0.3855 51THR N 747 3.691 3.108 10.661 -1.0985 -0.3078 0.2636 51THR HN 748 3.703 3.009 10.668 0.6260 -0.0226 3.1274 51THR CA 749 3.559 3.149 10.622 -0.4718 0.2430 -0.2259 51THR HA 750 3.571 3.232 10.553 -0.4476 0.9586 0.6215 51THR CB 751 3.472 3.039 10.551 0.4480 -0.3200 -0.0840 51THR HB 752 3.366 3.070 10.537 0.9414 0.6480 -2.0650 51THR OG1 753 3.473 2.913 10.617 -0.7299 0.2650 0.0159 51THR HG1 754 3.567 2.896 10.627 -1.0982 -1.0341 1.9125 51THR CG2 755 3.530 3.011 10.410 0.1108 -0.4710 -0.2310 51THR HG21 756 3.453 2.949 10.358 -0.9207 2.0284 -1.8626 51THR HG22 757 3.520 3.105 10.352 0.4441 -0.9363 -1.0637 51THR HG23 758 3.631 2.966 10.416 0.5926 0.7433 1.5588 51THR C 759 3.477 3.201 10.738 -0.1192 -0.1788 0.6052 51THR O 760 3.391 3.289 10.720 -0.5780 -0.2423 0.4865 52THR N 761 3.501 3.147 10.860 -0.0763 -0.5195 0.1902 52THR HN 762 3.572 3.079 10.878 -1.2861 -1.4772 1.5779 52THR CA 763 3.426 3.184 10.979 -0.1321 0.5791 0.0711 52THR HA 764 3.324 3.205 10.950 -1.0552 0.3406 2.7914 52THR CB 765 3.409 3.067 11.085 -0.2552 -0.3119 0.4594 52THR HB 766 3.359 3.102 11.177 -2.1715 -0.5599 -0.4202 52THR OG1 767 3.527 2.996 11.108 0.2977 -0.5124 0.0658 52THR HG1 768 3.527 2.928 11.041 -0.3379 -1.3921 0.9236 52THR CG2 769 3.312 2.968 11.021 0.4702 -0.0364 0.1563 52THR HG21 770 3.274 2.901 11.101 0.5105 -0.7141 -0.3811 52THR HG22 771 3.223 3.016 10.975 0.1028 1.0858 1.9316 52THR HG23 772 3.357 2.911 10.937 0.1800 2.0192 -1.4526 52THR C 773 3.477 3.307 11.045 -0.6999 0.2965 0.1317 52THR O 774 3.401 3.384 11.100 0.1543 0.1037 -0.1405 53ARG N 775 3.606 3.339 11.037 -0.0703 0.4768 0.2226 53ARG HN 776 3.676 3.283 10.992 0.4712 1.0137 0.3767 53ARG CA 777 3.646 3.473 11.082 -0.1387 0.4697 0.3442 53ARG HA 778 3.614 3.487 11.184 0.1001 -1.1046 0.6575 53ARG CB 779 3.805 3.477 11.085 -0.0643 -0.2779 -0.6722 53ARG HB1 780 3.854 3.499 10.987 1.7245 -1.0287 0.0045 53ARG HB2 781 3.815 3.569 11.147 -3.7629 -0.0765 -0.1443 53ARG CG 782 3.858 3.361 11.171 -0.4647 0.0501 -0.3243 53ARG HG1 783 3.900 3.278 11.111 2.2622 2.5193 -2.1719 53ARG HG2 784 3.772 3.320 11.227 0.3724 -1.6474 -0.2192 53ARG CD 785 3.957 3.397 11.293 -0.2604 1.0503 0.2034 53ARG HD1 786 3.917 3.479 11.357 -0.0232 0.7162 0.7946 53ARG HD2 787 4.048 3.440 11.246 -0.2951 2.2161 1.1434 53ARG NE 788 3.989 3.273 11.374 0.0393 0.0125 0.3339 53ARG HE 789 3.921 3.201 11.378 0.3251 -0.5543 -2.7895 53ARG CZ 790 4.102 3.249 11.449 0.4051 -0.0992 0.1829 53ARG NH1 791 4.180 3.352 11.480 -0.1790 -0.2819 0.2413 53ARG HH11 792 4.144 3.443 11.462 1.0186 0.0063 -0.8589 53ARG HH12 793 4.238 3.339 11.560 -0.4560 1.5034 0.7753 53ARG NH2 794 4.127 3.130 11.498 -0.3038 -0.2181 -0.1678 53ARG HH21 795 4.058 3.060 11.477 -0.0482 -0.8648 1.0415 53ARG HH22 796 4.205 3.103 11.554 -0.1668 -0.0178 -0.2663 53ARG C 797 3.597 3.597 11.003 -0.1995 -0.3822 -0.0672 53ARG O 798 3.545 3.693 11.057 -0.9514 0.9361 0.5625 54LEU N 799 3.601 3.585 10.871 0.0116 -0.0375 -0.2663 54LEU HN 800 3.645 3.503 10.834 0.8565 0.4030 -0.2452 54LEU CA 801 3.568 3.693 10.777 0.5822 0.0211 1.0051 54LEU HA 802 3.596 3.791 10.813 2.0819 0.4032 -1.0131 54LEU CB 803 3.654 3.675 10.652 -0.2151 0.2112 0.2396 54LEU HB1 804 3.631 3.573 10.612 0.7592 -0.2090 0.7343 54LEU HB2 805 3.618 3.745 10.573 -1.4587 0.9800 1.4429 54LEU CG 806 3.805 3.665 10.687 0.5002 -1.1501 0.0414 54LEU HG 807 3.811 3.589 10.768 -1.6697 -0.7317 0.6629 54LEU CD1 808 3.902 3.620 10.575 -0.2563 0.2989 -0.1096 54LEU HD11 809 3.908 3.702 10.500 1.2374 0.8326 0.5649 54LEU HD12 810 4.002 3.586 10.610 0.2352 -0.9077 -2.4218 54LEU HD13 811 3.849 3.531 10.535 -1.1735 0.9511 -0.3611 54LEU CD2 812 3.850 3.806 10.743 -0.3845 -0.3736 -0.4863 54LEU HD21 813 3.959 3.826 10.745 -0.4500 -0.0722 0.5779 54LEU HD22 814 3.813 3.886 10.676 -3.3777 -0.3430 1.0052 54LEU HD23 815 3.815 3.819 10.848 0.1776 -2.8088 0.0711 54LEU C 816 3.428 3.688 10.731 0.6724 -0.6010 -0.1833 54LEU O 817 3.384 3.785 10.668 0.3149 0.0043 0.0065 55ARG N 818 3.359 3.581 10.762 0.4719 -0.1411 0.2877 55ARG HN 819 3.412 3.509 10.806 -1.7463 -1.6525 0.6422 55ARG CA 820 3.213 3.570 10.762 0.1603 -0.6099 -0.0578 55ARG HA 821 3.190 3.469 10.792 0.1046 -0.2014 1.3461 55ARG CB 822 3.156 3.660 10.868 -0.0799 -0.6770 0.0851 55ARG HB1 823 3.187 3.766 10.859 -0.1922 -0.6705 -0.2298 55ARG HB2 824 3.045 3.655 10.860 -0.0021 -1.4452 -0.6363 55ARG CG 825 3.182 3.625 11.015 -0.0590 0.8439 -0.1006 55ARG HG1 826 3.288 3.644 11.041 -0.0666 0.9764 -0.1670 55ARG HG2 827 3.169 3.515 11.023 3.4159 0.3192 -0.0937 55ARG CD 828 3.081 3.699 11.096 -0.1335 -0.6278 0.5085 55ARG HD1 829 3.075 3.658 11.199 1.1725 -0.5322 0.6341 55ARG HD2 830 2.976 3.688 11.063 -0.1544 -2.4438 1.0593 55ARG NE 831 3.130 3.844 11.096 -0.1814 -0.1150 -0.1268 55ARG HE 832 3.228 3.863 11.090 0.5579 -3.4714 -0.7330 55ARG CZ 833 3.040 3.944 11.085 0.4164 -0.4151 -0.1691 55ARG NH1 834 2.909 3.929 11.099 -0.1751 0.7430 -0.7908 55ARG HH11 835 2.873 3.847 11.145 1.1867 0.7891 0.4313 55ARG HH12 836 2.849 4.008 11.090 -0.2784 0.5101 -2.4250 55ARG NH2 837 3.087 4.062 11.047 0.2498 0.7429 0.3486 55ARG HH21 838 3.183 4.065 11.019 0.6380 -0.0745 1.5080 55ARG HH22 839 3.022 4.127 11.009 0.7025 1.2748 0.4604 55ARG C 840 3.146 3.577 10.620 -0.1940 0.2636 -0.2737 55ARG O 841 3.046 3.649 10.604 -0.0789 0.1852 -0.0319 56GLU N 842 3.211 3.503 10.525 -0.5114 -0.3875 -0.0880 56GLU HN 843 3.296 3.455 10.543 0.1108 0.4840 -0.5932 56GLU CA 844 3.175 3.496 10.388 0.1547 0.4322 -0.2615 56GLU HA 845 3.068 3.508 10.383 0.2858 2.4843 0.9245 56GLU CB 846 3.244 3.594 10.291 -0.3181 -1.5624 -0.2069 56GLU HB1 847 3.185 3.602 10.197 -3.5046 -2.5089 1.5598 56GLU HB2 848 3.349 3.565 10.268 -0.2111 -1.4268 0.1008 56GLU CG 849 3.235 3.741 10.352 -0.6629 0.3258 0.1429 56GLU HG1 850 3.137 3.760 10.399 -1.9491 -0.7653 -1.9450 56GLU HG2 851 3.315 3.735 10.429 1.0672 2.2922 -1.4032 56GLU CD 852 3.275 3.857 10.265 -0.1665 -0.5892 -0.4265 56GLU OE1 853 3.178 3.906 10.200 -0.0831 -0.1684 -0.1206 56GLU OE2 854 3.396 3.891 10.251 -0.2794 0.8383 0.1858 56GLU C 855 3.202 3.357 10.335 -0.0598 0.7274 0.1744 56GLU O 856 3.313 3.310 10.356 -0.0077 -0.2379 0.0157 57ASN N 857 3.099 3.302 10.274 0.2429 -0.1089 -0.4746 57ASN HN 858 3.014 3.353 10.269 -0.2349 -1.0038 -2.2885 57ASN CA 859 3.101 3.168 10.231 0.0534 0.0298 0.2749 57ASN HA 860 3.126 3.105 10.315 -0.4141 0.8373 1.0394 57ASN CB 861 2.965 3.122 10.163 0.3110 0.2667 -0.6220 57ASN HB1 862 2.953 3.185 10.073 1.9589 1.9988 0.2794 57ASN HB2 863 2.974 3.017 10.126 -0.5610 -0.0963 0.1631 57ASN CG 864 2.844 3.115 10.260 -0.6736 0.9930 0.3900 57ASN OD1 865 2.862 3.134 10.383 0.2541 0.7494 -0.1378 57ASN ND2 866 2.722 3.095 10.210 -0.4980 -0.0087 0.0680 57ASN HD21 867 2.704 3.095 10.112 -1.7448 1.7098 0.2473 57ASN HD22 868 2.642 3.085 10.269 -2.0212 2.9790 -1.2784 57ASN C 869 3.216 3.143 10.128 0.5227 0.3029 -0.3776 57ASN O 870 3.275 3.036 10.143 -0.4979 0.6632 -0.1838 58GLU N 871 3.246 3.235 10.030 0.2708 -0.0597 -0.6922 58GLU HN 872 3.179 3.306 10.009 0.0346 -0.3350 -0.8697 58GLU CA 873 3.344 3.197 9.935 -0.1147 -0.6667 -0.0208 58GLU HA 874 3.392 3.101 9.944 2.1973 0.3248 -1.0354 58GLU CB 875 3.272 3.198 9.795 -0.6864 -0.1314 -0.7420 58GLU HB1 876 3.343 3.212 9.712 0.1080 1.8785 0.2117 58GLU HB2 877 3.211 3.292 9.795 -0.1812 0.2000 -0.1562 58GLU CG 878 3.185 3.076 9.792 -0.1134 1.1084 0.9916 58GLU HG1 879 3.247 2.984 9.802 0.2925 1.0635 -1.2721 58GLU HG2 880 3.104 3.091 9.866 -0.1771 3.0521 0.6003 58GLU CD 881 3.119 3.064 9.650 0.5411 -0.0019 0.8155 58GLU OE1 882 3.074 3.172 9.600 -0.1873 0.3150 -0.5799 58GLU OE2 883 3.102 2.960 9.589 0.4623 0.8315 0.3556 58GLU C 884 3.442 3.308 9.944 -0.7195 -0.5545 0.3636 58GLU O 885 3.411 3.422 9.955 -0.0533 0.1345 -0.5949 59LEU N 886 3.576 3.268 9.946 0.2289 -0.7413 0.1319 59LEU HN 887 3.601 3.181 9.905 -0.6827 0.0988 -2.4154 59LEU CA 888 3.671 3.372 9.950 0.6659 0.0901 0.0202 59LEU HA 889 3.628 3.456 9.897 -1.2277 -0.4377 0.6509 59LEU CB 890 3.704 3.417 10.090 0.2415 -0.4423 -0.0626 59LEU HB1 891 3.799 3.474 10.100 -0.2731 0.4457 -0.1347 59LEU HB2 892 3.630 3.491 10.128 -0.7299 -1.0953 -0.6242 59LEU CG 893 3.698 3.305 10.196 -0.4020 -0.7339 -0.1365 59LEU HG 894 3.599 3.256 10.189 0.3816 -2.4538 0.2746 59LEU CD1 895 3.809 3.197 10.175 -0.9214 0.0051 -0.0364 59LEU HD11 896 3.914 3.233 10.180 -1.3648 1.4019 -0.2590 59LEU HD12 897 3.802 3.120 10.254 -1.1070 1.5253 1.4699 59LEU HD13 898 3.799 3.149 10.075 -1.3348 -1.8375 0.8658 59LEU CD2 899 3.699 3.367 10.343 0.0008 -0.1641 0.2469 59LEU HD21 900 3.722 3.277 10.405 -0.8870 -1.2612 -0.9369 59LEU HD22 901 3.776 3.445 10.359 2.4149 -2.7996 2.5332 59LEU HD23 902 3.594 3.400 10.360 -0.8300 -0.5505 -3.3712 59LEU C 903 3.799 3.334 9.866 0.3328 -0.5026 0.7116 59LEU O 904 3.811 3.223 9.824 0.5337 -0.7469 -0.5823 60THR N 905 3.886 3.436 9.841 0.2891 -0.6290 0.1041 60THR HN 906 3.863 3.529 9.867 0.5897 -0.4644 -0.2075 60THR CA 907 4.013 3.411 9.779 0.0878 -0.6441 0.5527 60THR HA 908 4.019 3.303 9.779 -3.8954 -1.0236 0.4396 60THR CB 909 4.032 3.474 9.646 -0.2016 -0.2116 -0.3228 60THR HB 910 3.947 3.447 9.580 0.6357 -2.0267 -0.7335 60THR OG1 911 4.139 3.409 9.589 -0.4335 0.5672 0.2994 60THR HG1 912 4.145 3.446 9.501 -0.7425 -0.5144 -0.1923 60THR CG2 913 4.056 3.624 9.643 0.1621 0.3628 -0.7291 60THR HG21 914 4.071 3.648 9.536 1.9079 0.6731 -0.4498 60THR HG22 915 3.975 3.673 9.701 -0.2063 -1.8193 0.7229 60THR HG23 916 4.156 3.641 9.689 -0.9325 1.0500 1.5598 60THR C 917 4.111 3.455 9.880 0.5041 -0.0471 -0.3992 60THR O 918 4.103 3.568 9.929 0.2811 0.0386 0.4336 61TYR N 919 4.212 3.372 9.922 -0.3981 0.0117 -0.5105 61TYR HN 920 4.217 3.282 9.880 -1.0623 0.8173 -2.4045 61TYR CA 921 4.319 3.420 10.004 0.4746 -0.0114 0.1521 61TYR HA 922 4.340 3.523 9.979 -0.9640 0.3848 0.4600 61TYR CB 923 4.283 3.417 10.151 -0.3431 -0.4054 -0.0323 61TYR HB1 924 4.365 3.462 10.210 -0.4374 -0.9633 0.5386 61TYR HB2 925 4.186 3.458 10.186 0.4771 1.7365 -0.1182 61TYR CG 926 4.279 3.278 10.213 -0.4415 -0.0730 -0.3158 61TYR CD1 927 4.172 3.198 10.178 -0.2965 0.6097 0.2810 61TYR HD1 928 4.094 3.235 10.114 -0.9307 1.5249 1.5363 61TYR CE1 929 4.151 3.077 10.239 0.3429 0.4871 0.1061 61TYR HE1 930 4.079 3.005 10.202 -0.3248 1.6178 -0.8516 61TYR CZ 931 4.241 3.038 10.336 0.8912 -0.0321 0.1093 61TYR OH 932 4.218 2.911 10.398 -0.6970 0.2895 -0.0324 61TYR HH 933 4.270 2.910 10.479 0.9434 1.7355 -1.0046 61TYR CD2 934 4.368 3.233 10.315 0.6244 -0.3600 0.8987 61TYR HD2 935 4.456 3.293 10.337 -0.7788 2.2123 -0.1215 61TYR CE2 936 4.345 3.116 10.378 0.4552 -0.1359 0.5217 61TYR HE2 937 4.404 3.101 10.467 1.0046 2.1585 0.6174 61TYR C 938 4.456 3.349 9.983 -0.1256 -0.0377 -0.2813 61TYR O 939 4.455 3.242 9.924 -0.2256 0.0579 -0.2174 62TYR N 940 4.571 3.409 10.020 0.2937 -0.4917 -0.6840 62TYR HN 941 4.564 3.495 10.071 -1.5497 0.3775 -2.2376 62TYR CA 942 4.703 3.352 10.012 0.7377 0.1404 0.3676 62TYR HA 943 4.697 3.250 9.978 -2.6473 -0.0945 1.3722 62TYR CB 944 4.786 3.428 9.900 -0.6236 0.0830 0.1378 62TYR HB1 945 4.742 3.400 9.802 1.2601 -1.0442 -0.4308 62TYR HB2 946 4.767 3.537 9.913 -1.4004 -0.1169 0.8166 62TYR CG 947 4.931 3.397 9.879 -0.0510 -0.1332 0.5665 62TYR CD1 948 5.007 3.490 9.801 0.0373 0.7129 0.3196 62TYR HD1 949 4.971 3.588 9.775 3.3411 1.6348 -1.2755 62TYR CE1 950 5.147 3.462 9.780 0.1842 0.9035 -0.1801 62TYR HE1 951 5.211 3.529 9.724 -0.6889 1.8239 -0.1130 62TYR CZ 952 5.203 3.336 9.826 0.9476 -0.4088 0.7131 62TYR OH 953 5.332 3.295 9.791 -0.1349 0.0044 -0.7189 62TYR HH 954 5.360 3.218 9.840 -1.6954 0.6938 1.4447 62TYR CD2 955 4.988 3.272 9.918 0.1010 -0.8147 0.7104 62TYR HD2 956 4.929 3.196 9.967 -0.8084 -1.4808 -1.3050 62TYR CE2 957 5.116 3.243 9.888 -0.3335 0.2698 0.1513 62TYR HE2 958 5.165 3.153 9.922 0.6592 1.0305 0.8019 62TYR C 959 4.759 3.358 10.151 -0.3719 0.0087 -0.7295 62TYR O 960 4.757 3.467 10.203 -1.0813 0.3557 -0.1616 63CYS N 961 4.805 3.245 10.214 -0.0445 -0.2473 -0.4417 63CYS HN 962 4.809 3.159 10.163 1.9682 -1.1746 1.1480 63CYS CA 963 4.858 3.239 10.345 -0.1802 -0.3511 0.0732 63CYS HA 964 4.873 3.340 10.382 2.0566 -0.9125 0.8456 63CYS CB 965 4.769 3.169 10.454 -0.2995 0.6997 0.2885 63CYS HB1 966 4.677 3.229 10.440 -0.3361 0.5957 0.0773 63CYS HB2 967 4.757 3.062 10.424 0.8986 0.1864 1.5166 63CYS SG 968 4.828 3.176 10.623 -0.2591 0.3219 -0.2536 63CYS C 969 5.002 3.182 10.345 -0.2657 0.3812 0.1819 63CYS O 970 5.036 3.071 10.311 0.1073 -0.1099 0.2525 64CYS N 971 5.097 3.262 10.401 -0.3066 -0.2635 0.4376 64CYS HN 972 5.076 3.348 10.448 -1.2927 1.2207 -2.4827 64CYS CA 973 5.241 3.250 10.379 0.2049 0.2246 0.5077 64CYS HA 974 5.262 3.145 10.366 -1.0722 0.1396 -1.2016 64CYS CB 975 5.283 3.317 10.242 -0.0413 -0.2522 -1.2537 64CYS HB1 976 5.392 3.295 10.246 -0.4101 -2.2211 1.7458 64CYS HB2 977 5.224 3.264 10.164 -0.5354 1.3983 -2.0455 64CYS SG 978 5.232 3.492 10.219 0.0705 -0.0491 0.2633 64CYS C 979 5.326 3.304 10.495 0.2448 0.0169 -0.2724 64CYS O 980 5.293 3.404 10.556 0.9853 -0.1273 -0.2833 65LYS N 981 5.431 3.227 10.530 0.4832 -0.2812 -0.2248 65LYS HN 982 5.449 3.146 10.475 -0.4354 0.1207 -1.1573 65LYS CA 983 5.507 3.244 10.649 0.6877 0.9566 -0.1450 65LYS HA 984 5.458 3.309 10.720 0.8370 0.0267 0.8372 65LYS CB 985 5.546 3.105 10.710 -0.1890 0.5553 0.8483 65LYS HB1 986 5.609 3.048 10.638 -0.5879 0.8004 0.2946 65LYS HB2 987 5.610 3.108 10.800 0.5526 -1.1636 0.4330 65LYS CG 988 5.421 3.015 10.742 -0.5048 0.1276 -0.2945 65LYS HG1 989 5.372 2.991 10.646 -1.3124 -1.3976 0.4523 65LYS HG2 990 5.349 3.079 10.798 0.2609 1.7598 -1.1109 65LYS CD 991 5.453 2.889 10.812 -0.5963 0.0265 -0.2070 65LYS HD1 992 5.546 2.856 10.762 -0.2548 2.3153 -1.1887 65LYS HD2 993 5.376 2.811 10.793 2.0522 -2.5626 -1.0356 65LYS CE 994 5.484 2.913 10.961 -0.2412 -0.4633 0.2416 65LYS HE1 995 5.393 2.936 11.019 0.6091 0.9440 1.0909 65LYS HE2 996 5.554 2.998 10.979 3.1322 -2.4268 -2.2547 65LYS NZ 997 5.551 2.799 11.012 -0.1048 0.1686 -0.2815 65LYS HZ1 998 5.644 2.801 10.966 -0.8923 1.0623 -1.9169 65LYS HZ2 999 5.557 2.817 11.115 -0.4787 0.3387 -0.2870 65LYS HZ3 1000 5.507 2.712 10.976 0.3184 0.5335 -1.7101 65LYS C 1001 5.640 3.311 10.621 0.2444 -0.0093 -0.1196 65LYS O 1002 5.727 3.297 10.709 0.0952 -0.1428 0.4918 66LYS N 1003 5.655 3.392 10.519 -0.4444 -0.5900 -0.1820 66LYS HN 1004 5.574 3.423 10.470 -0.2663 -1.7265 -1.2523 66LYS CA 1005 5.782 3.437 10.477 -0.6540 -0.0638 0.8179 66LYS HA 1006 5.855 3.434 10.556 1.2701 -1.2953 -0.9171 66LYS CB 1007 5.828 3.349 10.348 0.2048 0.0249 -0.4495 66LYS HB1 1008 5.756 3.375 10.267 2.2133 4.9581 -0.9876 66LYS HB2 1009 5.925 3.395 10.319 -1.4465 2.3275 -2.7406 66LYS CG 1010 5.854 3.206 10.381 0.6020 0.2573 -0.5467 66LYS HG1 1011 5.757 3.151 10.388 1.5805 -1.4477 0.1442 66LYS HG2 1012 5.904 3.204 10.480 2.1550 -1.6658 -1.3006 66LYS CD 1013 5.934 3.126 10.281 0.3047 -0.5224 0.4719 66LYS HD1 1014 6.030 3.176 10.260 -0.9689 1.3876 -1.1116 66LYS HD2 1015 5.890 3.142 10.181 1.0817 -0.7599 0.0844 66LYS CE 1016 5.947 2.973 10.306 0.3970 -0.6311 0.1019 66LYS HE1 1017 5.957 2.965 10.416 -1.8793 2.9662 0.7792 66LYS HE2 1018 6.026 2.917 10.253 0.6737 -0.0312 -0.1320 66LYS NZ 1019 5.823 2.906 10.269 0.5496 -0.4265 0.2703 66LYS HZ1 1020 5.746 2.956 10.318 0.5246 0.0513 -0.2494 66LYS HZ2 1021 5.807 2.905 10.166 0.7117 -0.6910 0.2472 66LYS HZ3 1022 5.821 2.809 10.306 0.1496 -0.3212 0.5341 66LYS C 1023 5.769 3.586 10.443 0.4263 -0.2975 -0.6987 66LYS O 1024 5.661 3.647 10.428 -0.2072 0.3372 -0.6226 67ASP N 1025 5.889 3.653 10.435 -0.0557 0.3790 -0.8818 67ASP HN 1026 5.973 3.600 10.434 -0.6166 -0.6773 1.0993 67ASP CA 1027 5.889 3.802 10.426 -0.0151 0.5088 0.1743 67ASP HA 1028 5.816 3.833 10.499 1.4554 -0.6877 2.2543 67ASP CB 1029 6.030 3.863 10.452 -0.2201 0.3159 -0.1945 67ASP HB1 1030 6.119 3.807 10.418 0.2757 1.3754 -0.6679 67ASP HB2 1031 6.045 3.959 10.399 -1.1062 2.2210 2.8003 67ASP CG 1032 6.047 3.888 10.599 -0.1978 0.4123 -0.2853 67ASP OD1 1033 6.150 3.952 10.633 -0.1414 0.4113 0.0842 67ASP OD2 1034 5.970 3.842 10.685 0.6552 0.6136 0.2203 67ASP C 1035 5.833 3.855 10.289 -0.0317 0.1250 1.0162 67ASP O 1036 5.879 3.827 10.181 -0.3583 0.5928 -0.2117 68LEU N 1037 5.730 3.940 10.313 -0.2816 -0.1145 -0.3499 68LEU HN 1038 5.709 3.952 10.409 -0.4872 -1.8710 -0.1327 68LEU CA 1039 5.662 4.037 10.218 -0.0233 0.4835 -0.3506 68LEU HA 1040 5.587 4.089 10.276 -3.4912 -1.5744 -2.6572 68LEU CB 1041 5.768 4.131 10.157 -0.0430 -0.7236 -1.1243 68LEU HB1 1042 5.851 4.074 10.111 0.4565 0.5467 -1.8470 68LEU HB2 1043 5.726 4.210 10.090 0.0327 -0.5794 -1.0044 68LEU CG 1044 5.831 4.228 10.261 -0.0171 0.2449 -0.4232 68LEU HG 1045 5.892 4.169 10.333 0.9784 0.7954 -0.8060 68LEU CD1 1046 5.938 4.306 10.189 0.0074 0.7336 -0.2766 68LEU HD11 1047 6.000 4.371 10.254 1.0609 -0.3931 -0.1232 68LEU HD12 1048 6.015 4.244 10.140 0.6716 2.1366 -1.0600 68LEU HD13 1049 5.906 4.362 10.099 1.0662 1.6454 -0.1091 68LEU CD2 1050 5.730 4.326 10.325 -0.2840 -0.1668 0.2527 68LEU HD21 1051 5.778 4.422 10.356 -1.2552 1.5095 -2.9083 68LEU HD22 1052 5.659 4.354 10.243 0.1656 -0.9196 -0.4010 68LEU HD23 1053 5.678 4.291 10.416 1.0804 -0.1834 1.0464 68LEU C 1054 5.585 3.964 10.113 -0.7388 0.2063 -0.0846 68LEU O 1055 5.554 4.026 10.009 0.9091 0.5936 -0.1171 69CYS N 1056 5.560 3.837 10.136 0.5901 0.2258 -0.4326 69CYS HN 1057 5.591 3.800 10.224 -1.1054 -2.2081 -0.7705 69CYS CA 1058 5.485 3.745 10.053 -0.8661 -0.3304 -0.9113 69CYS HA 1059 5.535 3.744 9.957 1.5331 -0.0736 0.2589 69CYS CB 1060 5.494 3.602 10.105 0.4068 -0.0310 0.0917 69CYS HB1 1061 5.456 3.537 10.023 -1.4756 0.4123 0.5506 69CYS HB2 1062 5.602 3.576 10.105 0.1979 -0.9676 0.6076 69CYS SG 1063 5.406 3.579 10.268 -0.0768 -0.2502 0.2127 69CYS C 1064 5.345 3.785 10.024 -0.2124 -0.5694 -0.7793 69CYS O 1065 5.287 3.779 9.911 -0.1454 0.5730 -0.9174 70ASN N 1066 5.277 3.839 10.127 0.4580 -0.1847 0.1395 70ASN HN 1067 5.319 3.861 10.215 -0.4063 1.2018 0.2337 70ASN CA 1068 5.133 3.873 10.114 -0.6770 0.0464 0.2416 70ASN HA 1069 5.093 3.799 10.047 -1.3703 1.5361 -1.0429 70ASN CB 1070 5.058 3.859 10.248 -1.0704 -0.3703 0.8382 70ASN HB1 1071 4.949 3.879 10.233 -1.2491 -0.5625 1.8023 70ASN HB2 1072 5.064 3.756 10.290 0.4363 -0.7308 -0.2065 70ASN CG 1073 5.109 3.964 10.347 -0.3637 0.0957 -0.4499 70ASN OD1 1074 5.223 4.000 10.353 -0.4661 -0.3793 0.3215 70ASN ND2 1075 5.022 4.014 10.435 -0.0941 -0.6157 0.2635 70ASN HD21 1076 4.942 3.966 10.468 -1.4608 0.8126 -0.7984 70ASN HD22 1077 5.058 4.096 10.480 1.1112 -0.0288 -1.6032 70ASN C 1078 5.099 4.006 10.042 1.0403 -0.4095 -0.4192 70ASN O 1079 5.017 4.084 10.090 -0.3870 0.2496 1.0604 71PHE N 1080 5.140 4.028 9.918 -0.2333 0.3558 0.0558 71PHE HN 1081 5.216 3.969 9.892 -0.3919 -0.3901 1.2399 71PHE CA 1082 5.117 4.152 9.841 0.1055 -0.2446 -0.1113 71PHE HA 1083 5.090 4.231 9.908 0.7634 0.4859 -0.6887 71PHE CB 1084 5.245 4.204 9.770 0.4322 0.1868 0.2175 71PHE HB1 1085 5.320 4.219 9.851 -1.3087 0.8011 1.7938 71PHE HB2 1086 5.290 4.130 9.701 -1.2423 -0.5094 -0.1549 71PHE CG 1087 5.239 4.333 9.681 -0.1330 -0.5414 -0.1340 71PHE CD1 1088 5.238 4.467 9.734 0.1282 0.6041 0.1362 71PHE HD1 1089 5.233 4.492 9.839 0.9945 1.6199 -0.0482 71PHE CE1 1090 5.235 4.573 9.642 0.5870 -0.4599 -0.4082 71PHE HE1 1091 5.230 4.672 9.685 -2.2869 -1.5923 2.2041 71PHE CZ 1092 5.234 4.556 9.503 -0.7671 0.1873 0.2476 71PHE HZ 1093 5.232 4.643 9.438 -2.6450 -0.1077 -0.1399 71PHE CD2 1094 5.239 4.316 9.543 -0.6694 0.3805 0.4949 71PHE HD2 1095 5.251 4.215 9.506 -0.0833 -0.3085 2.4341 71PHE CE2 1096 5.237 4.423 9.459 -0.4088 -0.0157 0.8092 71PHE HE2 1097 5.249 4.398 9.354 0.0871 0.6979 0.6869 71PHE C 1098 5.008 4.135 9.741 0.0356 -0.1165 -0.6890 71PHE O 1099 4.998 4.030 9.690 0.2618 -0.9107 0.3454 72ASN N 1100 4.918 4.237 9.721 -0.3052 0.1040 0.2243 72ASN HN 1101 4.941 4.325 9.761 0.5548 -0.8069 1.8424 72ASN CA 1102 4.792 4.230 9.644 0.2943 0.0358 -0.5138 72ASN HA 1103 4.720 4.171 9.699 2.0548 -0.1340 1.7824 72ASN CB 1104 4.726 4.370 9.639 -0.5695 -0.9370 0.3233 72ASN HB1 1105 4.721 4.415 9.740 -0.7152 -2.5311 1.0688 72ASN HB2 1106 4.789 4.434 9.574 0.2793 -0.7880 1.2718 72ASN CG 1107 4.577 4.362 9.588 -0.2882 0.3211 0.0213 72ASN OD1 1108 4.510 4.258 9.596 0.4692 -0.3415 -0.0689 72ASN ND2 1109 4.539 4.484 9.530 -0.5295 -0.4030 -0.4902 72ASN HD21 1110 4.445 4.486 9.496 -0.5243 1.0165 -0.4934 72ASN HD22 1111 4.604 4.561 9.530 -0.5718 -0.3646 0.3130 72ASN C 1112 4.809 4.164 9.505 -0.5286 -0.3501 0.8399 72ASN O 1113 4.716 4.103 9.451 -0.0827 0.6008 0.1235 73GLU N 1114 4.921 4.179 9.428 -0.5042 -0.6205 0.1299 73GLU HN 1115 5.001 4.222 9.467 0.2571 -2.2725 0.4675 73GLU CA 1116 4.940 4.134 9.294 -1.1172 -0.1267 0.1776 73GLU HA 1117 4.845 4.143 9.242 -0.5276 -1.9757 -1.3059 73GLU CB 1118 5.059 4.213 9.220 0.1052 -0.0760 -0.4068 73GLU HB1 1119 5.076 4.146 9.133 -1.1224 -0.0616 -0.6740 73GLU HB2 1120 5.152 4.238 9.275 -0.0554 2.2099 -1.0536 73GLU CG 1121 5.005 4.344 9.160 0.2381 0.0271 -0.4215 73GLU HG1 1122 4.911 4.320 9.107 0.7239 0.1505 -1.3506 73GLU HG2 1123 4.980 4.418 9.239 1.3010 -1.2400 1.1877 73GLU CD 1124 5.094 4.424 9.067 0.1389 0.2104 -0.2354 73GLU OE1 1125 5.066 4.439 8.947 -0.4238 -0.6232 -0.2480 73GLU OE2 1126 5.194 4.474 9.117 0.1470 -0.5947 0.2611 73GLU C 1127 4.965 3.984 9.277 -0.5823 -0.3574 -0.5569 73GLU O 1128 4.949 3.924 9.174 -0.3889 0.0761 0.0180 74GLN N 1129 5.011 3.924 9.388 -0.0856 -0.5245 -0.3849 74GLN HN 1130 5.025 3.981 9.469 -0.3005 1.1224 -1.4680 74GLN CA 1131 5.044 3.780 9.395 -0.5180 -0.5233 0.0469 74GLN HA 1132 5.096 3.757 9.304 2.6020 2.1061 0.9616 74GLN CB 1133 5.128 3.758 9.523 -0.5096 -0.2716 -0.0371 74GLN HB1 1134 5.071 3.778 9.616 0.0187 1.1048 0.0084 74GLN HB2 1135 5.138 3.647 9.533 -0.2727 -0.2538 -0.0697 74GLN CG 1136 5.263 3.837 9.524 0.5381 -0.4069 -0.2547 74GLN HG1 1137 5.251 3.946 9.541 -0.5280 -0.7716 1.6590 74GLN HG2 1138 5.317 3.802 9.615 -0.6755 0.4150 0.8105 74GLN CD 1139 5.350 3.793 9.405 0.2037 0.1033 -0.2790 74GLN OE1 1140 5.327 3.862 9.308 -0.3050 -0.5842 0.2026 74GLN NE2 1141 5.430 3.690 9.412 0.8986 0.7492 -0.3286 74GLN HE21 1142 5.426 3.630 9.492 1.5964 -0.0649 -0.8839 74GLN HE22 1143 5.499 3.686 9.340 -0.8839 1.9775 -2.2126 74GLN C 1144 4.912 3.702 9.403 -0.3630 -0.4428 0.4708 74GLN O 1145 4.915 3.583 9.406 -0.3256 0.4756 0.0660 75LEU N 1146 4.789 3.765 9.412 -0.1768 -0.1903 -0.4150 75LEU HN 1147 4.786 3.862 9.393 -0.3937 0.5372 2.7629 75LEU CA 1148 4.660 3.687 9.442 0.7766 -0.3140 -0.3323 75LEU HA 1149 4.687 3.583 9.448 1.2754 -0.0793 3.4312 75LEU CB 1150 4.599 3.727 9.581 0.2473 0.5635 -0.5248 75LEU HB1 1151 4.677 3.679 9.645 1.7281 -0.0161 -2.6584 75LEU HB2 1152 4.600 3.835 9.608 1.1414 0.5684 -0.5350 75LEU CG 1153 4.476 3.647 9.620 0.8095 0.2145 0.2544 75LEU HG 1154 4.382 3.686 9.575 -1.2665 -3.6862 0.7037 75LEU CD1 1155 4.474 3.499 9.587 -0.9361 -0.4436 0.0926 75LEU HD11 1156 4.479 3.480 9.478 4.4084 -0.5201 0.0867 75LEU HD12 1157 4.564 3.457 9.637 -1.4849 -1.6003 0.1444 75LEU HD13 1158 4.380 3.454 9.626 0.2452 -0.1798 3.5417 75LEU CD2 1159 4.453 3.649 9.770 -0.8237 -0.6952 0.4677 75LEU HD21 1160 4.522 3.593 9.836 -0.3970 0.0388 0.6634 75LEU HD22 1161 4.477 3.751 9.806 -0.5510 -0.7457 0.4315 75LEU HD23 1162 4.346 3.622 9.783 -1.4957 1.6545 0.2691 75LEU C 1163 4.562 3.721 9.331 -0.0638 0.4999 -0.5561 75LEU O 1164 4.540 3.835 9.294 -0.8614 -0.0002 0.1183 76GLU N 1165 4.498 3.624 9.275 -0.7092 0.0211 0.1976 76GLU HN 1166 4.510 3.530 9.305 -1.2777 0.3630 1.5402 76GLU CA 1167 4.402 3.655 9.168 0.0943 -0.1294 0.1770 76GLU HA 1168 4.442 3.734 9.107 1.0618 -0.9304 -0.2578 76GLU CB 1169 4.398 3.548 9.061 0.0167 0.6559 -0.0478 76GLU HB1 1170 4.305 3.559 9.001 -0.2628 -1.6132 -0.1136 76GLU HB2 1171 4.389 3.454 9.120 1.6297 1.3500 1.3813 76GLU CG 1172 4.506 3.543 8.951 -0.4892 0.1123 -0.2936 76GLU HG1 1173 4.494 3.622 8.873 1.9418 -0.9847 -1.8782 76GLU HG2 1174 4.606 3.557 8.998 -0.5579 -0.6812 0.0991 76GLU CD 1175 4.520 3.410 8.876 -0.2358 -0.1928 -0.6232 76GLU OE1 1176 4.426 3.359 8.811 0.5781 0.4457 -0.2342 76GLU OE2 1177 4.642 3.374 8.860 -0.2445 -0.3056 0.4053 76GLU C 1178 4.261 3.682 9.226 -0.4927 -0.3404 -0.7099 76GLU O 1179 4.227 3.634 9.333 -0.2313 0.7068 0.4502 77ASN N 1180 4.179 3.774 9.163 -0.3576 0.4890 -0.6231 77ASN HN 1181 4.219 3.805 9.077 -0.3805 -3.6834 -2.3887 77ASN CA 1182 4.048 3.810 9.210 0.2936 0.0976 0.6037 77ASN HA 1183 4.033 3.804 9.317 -1.9468 -1.6738 0.2710 77ASN CB 1184 4.025 3.960 9.172 0.2534 -0.4801 0.8111 77ASN HB1 1185 4.101 4.014 9.234 0.1816 -0.2090 0.6626 77ASN HB2 1186 4.064 3.985 9.071 -1.8391 -2.5774 -0.6245 77ASN CG 1187 3.887 4.018 9.200 0.6790 0.1563 -0.2069 77ASN OD1 1188 3.830 3.981 9.303 -0.2729 -0.1404 0.3069 77ASN ND2 1189 3.828 4.088 9.098 -0.0046 0.5117 -0.0292 77ASN HD21 1190 3.885 4.096 9.016 -0.8842 1.0471 -0.5957 77ASN HD22 1191 3.737 4.128 9.101 0.0405 0.9628 -2.6472 77ASN C 1192 3.947 3.705 9.155 -0.2577 -0.6144 0.2288 77ASN O 1193 3.865 3.666 9.233 -0.1268 0.1497 -0.5409 1BGLCN C1 1194 6.132 4.511 11.040 -0.1838 -1.0996 0.0421 1BGLCN H1 1195 6.166 4.416 10.993 -0.9906 -1.2414 -0.2704 1BGLCN C5 1196 6.359 4.567 11.100 0.4954 0.2175 -0.0256 1BGLCN H5 1197 6.387 4.466 11.061 0.9801 0.5246 -0.4938 1BGLCN O5 1198 6.220 4.566 11.143 -0.1623 0.5809 -0.2827 1BGLCN C2 1199 6.130 4.624 10.936 0.2575 0.3976 0.0988 1BGLCN H2 1200 6.119 4.720 10.992 0.1112 1.1199 -1.1360 1BGLCN N 1201 6.029 4.598 10.840 -0.1170 0.6181 0.4555 1BGLCN HN 1202 6.039 4.523 10.775 1.2093 2.8080 -2.0802 1BGLCN C 1203 5.933 4.691 10.806 0.4586 0.2449 -0.5321 1BGLCN O 1204 5.924 4.797 10.868 0.0754 0.5737 -0.1119 1BGLCN CT 1205 5.842 4.657 10.692 0.5566 -0.5670 0.1301 1BGLCN HT1 1206 5.781 4.565 10.708 -0.7936 0.3676 0.5386 1BGLCN HT2 1207 5.894 4.655 10.594 -1.3863 0.4338 -0.9635 1BGLCN HT3 1208 5.768 4.739 10.689 3.1435 2.0064 1.7267 1BGLCN C3 1209 6.266 4.632 10.877 0.2212 -0.1830 0.2428 1BGLCN H3 1210 6.276 4.542 10.812 -0.6794 0.4773 -0.8533 1BGLCN O3 1211 6.263 4.736 10.780 -0.2982 -0.1393 -0.6016 1BGLCN HO3 1212 6.355 4.760 10.763 -0.4648 -0.1540 -1.5602 1BGLCN C4 1213 6.373 4.659 10.979 -0.6418 0.1611 -0.3955 1BGLCN H4 1214 6.362 4.764 11.014 -1.4594 0.2544 -0.9077 1BGLCN O4 1215 6.501 4.634 10.915 -0.0329 0.8278 0.0861 1BGLCN C6 1216 6.460 4.584 11.213 -0.4229 -0.1756 0.3533 1BGLCN H61 1217 6.556 4.556 11.164 -0.0890 1.3221 0.1167 1BGLCN H62 1218 6.450 4.691 11.242 0.4320 0.0835 -0.2687 1BGLCN O6 1219 6.419 4.490 11.319 -0.1405 -0.1172 -0.1767 2BGLCN C1 1220 6.555 4.737 10.843 -0.4226 -0.4188 0.1015 2BGLCN H1 1221 6.539 4.832 10.899 -3.0427 -0.8238 0.1439 2BGLCN C5 1222 6.569 4.869 10.636 -0.3265 -0.4711 0.1573 2BGLCN H5 1223 6.552 4.961 10.696 0.2774 0.0028 -0.3869 2BGLCN O5 1224 6.517 4.749 10.705 0.6943 -0.5770 -0.4756 2BGLCN C2 1225 6.704 4.704 10.833 0.4921 0.4230 -0.3911 2BGLCN H2 1226 6.735 4.618 10.770 1.7806 0.9158 -0.4649 2BGLCN N 1227 6.759 4.677 10.964 0.7402 0.0566 -0.2771 2BGLCN HN 1228 6.757 4.743 11.039 1.1889 -1.8859 1.5471 2BGLCN C 1229 6.828 4.566 11.001 -0.1680 0.2780 -0.6702 2BGLCN O 1230 6.851 4.474 10.927 0.9504 0.4615 -0.4557 2BGLCN CT 1231 6.862 4.562 11.154 0.5920 0.0062 0.7529 2BGLCN HT1 1232 6.778 4.580 11.225 0.4163 0.8871 0.3292 2BGLCN HT2 1233 6.942 4.637 11.169 1.1060 -0.4010 0.0936 2BGLCN HT3 1234 6.911 4.464 11.175 1.0103 -0.1669 -0.9091 2BGLCN C3 1235 6.776 4.820 10.772 -0.2562 0.4635 -0.0002 2BGLCN H3 1236 6.757 4.910 10.834 -0.4158 1.4041 -1.3717 2BGLCN O3 1237 6.918 4.803 10.775 0.4157 0.0097 0.1053 2BGLCN HO3 1238 6.954 4.726 10.730 -1.2603 -0.1863 -0.9923 2BGLCN C4 1239 6.723 4.855 10.633 0.2940 -0.2032 0.2589 2BGLCN H4 1240 6.752 4.773 10.564 0.0344 1.4758 -1.9646 2BGLCN O4 1241 6.777 4.968 10.578 -0.3010 -0.0562 -0.3165 2BGLCN HO4 1242 6.836 4.934 10.510 0.7337 -1.8966 1.3956 2BGLCN C6 1243 6.495 4.884 10.506 -0.2402 -0.1575 0.7618 2BGLCN H61 1244 6.385 4.880 10.522 -0.3358 0.0927 0.1837 2BGLCN H62 1245 6.513 4.982 10.457 -2.6238 -1.8949 -4.2147 2BGLCN O6 1246 6.535 4.779 10.414 -0.0812 -0.1342 -0.2244 2BGLCN HO6 1247 6.503 4.796 10.325 1.5117 -0.2697 -0.8748 3AFUC C1 1248 6.517 4.473 11.414 -0.5298 -0.2398 -0.0795 3AFUC H1 1249 6.557 4.574 11.437 -1.3485 0.3554 -1.1603 3AFUC C5 1250 6.553 4.260 11.327 -0.0596 0.0691 0.1218 3AFUC H5 1251 6.476 4.271 11.247 -1.0185 -0.3444 0.9663 3AFUC O5 1252 6.616 4.384 11.362 0.3095 -0.0568 0.1634 3AFUC C2 1253 6.464 4.418 11.542 1.0047 0.4048 -0.6723 3AFUC H2 1254 6.547 4.403 11.614 0.9542 1.9684 -0.2371 3AFUC O2 1255 6.371 4.513 11.595 -0.2195 0.0926 -0.4775 3AFUC HO2 1256 6.328 4.478 11.673 0.9222 0.7751 0.5165 3AFUC C3 1257 6.390 4.284 11.514 0.0164 0.0656 0.0097 3AFUC H3 1258 6.303 4.302 11.447 0.0613 -0.2040 -0.1205 3AFUC O3 1259 6.325 4.225 11.627 0.1586 -0.0231 -0.1294 3AFUC HO3 1260 6.388 4.218 11.699 -0.1086 0.6992 0.1858 3AFUC C4 1261 6.485 4.185 11.445 -0.4207 0.1258 -0.0299 3AFUC H4 1262 6.421 4.106 11.400 0.5335 -0.6528 -0.0505 3AFUC O4 1263 6.579 4.126 11.532 0.3447 -0.3951 -0.4051 3AFUC HO4 1264 6.602 4.038 11.501 -0.8004 -0.4489 -1.1558 3AFUC C6 1265 6.671 4.187 11.255 0.1268 0.0284 -0.0666 3AFUC H61 1266 6.627 4.096 11.208 0.3170 0.1234 -0.4252 3AFUC H62 1267 6.753 4.146 11.317 -0.4960 -0.8512 0.1968 3AFUC H63 1268 6.717 4.247 11.175 0.8836 -0.0637 0.2910 1DSPA P 1269 4.037 3.887 7.996 0.2980 0.4125 0.3839 1DSPA O13 1270 4.085 3.744 8.016 0.3485 -0.6949 -0.1467 1DSPA O14 1271 4.115 3.969 7.895 0.5460 -0.7331 0.2891 1DSPA O12 1272 4.032 3.951 8.139 -0.3980 0.2233 -0.2323 1DSPA C12 1273 4.160 4.153 8.135 -0.5438 -0.2242 0.0951 1DSPA H2 1274 4.181 4.141 8.027 0.0880 -0.1351 0.2049 1DSPA O2 1275 4.262 4.089 8.214 -0.6259 -0.2490 0.0364 1DSPA HO2 1276 4.259 3.995 8.199 1.5856 -0.4267 0.4064 1DSPA C13 1277 4.148 4.304 8.149 0.0933 -0.5340 0.8917 1DSPA H3 1278 4.082 4.344 8.069 1.0798 -1.3965 -0.3922 1DSPA OI3 1279 4.271 4.369 8.127 -0.5963 0.0579 -0.1490 1DSPA HOI3 1280 4.342 4.311 8.156 0.5902 1.7663 0.4998 1DSPA C14 1281 4.085 4.358 8.279 -0.3846 0.1306 0.0566 1DSPA H4 1282 4.163 4.382 8.355 -0.9480 1.0667 0.3681 1DSPA O4 1283 4.036 4.491 8.264 -0.1626 0.0971 0.2837 1DSPA HO4 1284 4.065 4.543 8.340 -1.4620 0.8937 0.2657 1DSPA C15 1285 3.982 4.270 8.349 -0.1735 0.3932 0.5322 1DSPA H5 1286 3.884 4.304 8.309 0.3769 1.8799 0.3935 1DSPA O5 1287 3.980 4.296 8.494 0.1861 0.7561 0.9271 1DSPA HO5 1288 3.892 4.280 8.529 1.0533 -1.0786 2.4434 1DSPA C16 1289 3.990 4.122 8.316 -0.1983 0.5286 -0.0117 1DSPA H6 1290 4.068 4.080 8.382 0.0257 0.6394 -0.2051 1DSPA O6 1291 3.865 4.058 8.331 -0.6144 0.6336 -0.1675 1DSPA C11 1292 4.029 4.092 8.168 0.5367 0.2081 -0.1685 1DSPA H1 1293 3.944 4.137 8.112 1.3633 2.0103 -0.0251 1DSPA O11 1294 3.884 3.868 7.954 -0.2842 0.2598 0.1089 1DSPA C1 1295 3.798 3.958 7.888 0.4342 -0.5616 0.4146 1DSPA HA 1296 3.812 4.058 7.935 0.0516 0.7436 -2.0491 1DSPA HB 1297 3.694 3.926 7.914 1.4842 -4.5046 0.3819 1DSPA C2 1298 3.786 3.948 7.736 0.0651 0.6649 0.5732 1DSPA HS 1299 3.722 3.861 7.710 -0.1462 1.2315 -0.8988 1DSPA O21 1300 3.914 3.943 7.679 0.0174 0.1414 -0.4874 1DSPA C21 1301 3.957 3.822 7.640 -0.6728 -0.0309 0.4550 1DSPA O22 1302 3.892 3.721 7.637 0.3260 -0.4810 -0.2101 1DSPA C22 1303 4.100 3.827 7.589 0.3491 -0.6884 -0.1210 1DSPA H2R 1304 4.171 3.820 7.674 0.8403 0.2302 -0.4377 1DSPA H2S 1305 4.122 3.932 7.558 -1.5974 0.1581 1.1392 1DSPA C3 1306 3.709 4.078 7.694 0.6075 -0.5096 -0.2475 1DSPA HX 1307 3.765 4.166 7.733 1.2543 -1.2119 0.4217 1DSPA HY 1308 3.612 4.072 7.748 1.4098 0.2822 1.3239 1DSPA O31 1309 3.691 4.077 7.553 0.3024 0.4206 0.2153 1DSPA C31 1310 3.778 4.142 7.484 0.0754 0.0287 -0.4475 1DSPA O32 1311 3.874 4.203 7.526 -0.8079 -0.3972 -1.4785 1DSPA C32 1312 3.732 4.133 7.340 -0.8153 -0.1139 0.1370 1DSPA H2X 1313 3.640 4.195 7.350 0.3095 1.3698 2.0338 1DSPA H2Y 1314 3.720 4.025 7.315 -0.0248 -0.4344 1.0954 1DSPA C23 1315 4.126 3.732 7.471 -0.1465 0.7798 -0.1950 1DSPA H3R 1316 4.070 3.768 7.382 -0.8326 0.3986 0.0777 1DSPA H3S 1317 4.105 3.624 7.489 3.7401 -0.3405 -1.3821 1DSPA C24 1318 4.279 3.716 7.436 -0.7289 -0.1585 0.0738 1DSPA H4R 1319 4.278 3.653 7.344 -1.7781 -1.3484 0.8736 1DSPA H4S 1320 4.331 3.654 7.511 -0.7303 -1.0459 -0.6363 1DSPA C25 1321 4.350 3.851 7.401 -0.6397 -0.0140 -0.5357 1DSPA H5R 1322 4.368 3.918 7.487 1.7173 1.3302 -1.9505 1DSPA H5S 1323 4.279 3.897 7.329 -0.6559 -0.6514 -0.9331 1DSPA C26 1324 4.481 3.835 7.327 0.7002 0.7259 -0.3238 1DSPA H6R 1325 4.537 3.776 7.402 -2.1180 -0.4734 0.9905 1DSPA H6S 1326 4.521 3.936 7.303 1.0017 0.3936 -1.2316 1DSPA C27 1327 4.463 3.767 7.191 0.3672 -0.1641 0.8157 1DSPA H7R 1328 4.405 3.821 7.113 -0.4497 -2.5519 -0.3443 1DSPA H7S 1329 4.416 3.668 7.212 0.9260 -0.4093 0.9337 1DSPA C28 1330 4.606 3.737 7.130 -0.0970 -0.5136 0.2022 1DSPA H8R 1331 4.595 3.637 7.082 -0.6198 -0.2090 -0.3292 1DSPA H8S 1332 4.680 3.734 7.212 0.2255 0.0742 -0.0691 1DSPA C29 1333 4.653 3.824 7.005 0.1996 0.0682 -0.4950 1DSPA H9R 1334 4.636 3.933 7.021 -0.9883 -0.2142 0.2558 1DSPA H9S 1335 4.593 3.801 6.914 -1.0243 -1.3322 0.6168 1DSPA C210 1336 4.800 3.810 6.966 0.0652 0.1293 0.2807 1DSPA H10R 1337 4.825 3.879 6.882 -0.3423 -1.1250 -0.9119 1DSPA H10S 1338 4.796 3.711 6.916 -4.9256 1.4587 -2.5924 1DSPA C211 1339 4.899 3.827 7.081 0.3371 -0.1637 -0.1747 1DSPA H11R 1340 4.891 3.747 7.157 -0.0277 0.7895 0.8213 1DSPA H11S 1341 4.865 3.918 7.134 -4.6255 -1.1281 -1.2269 1DSPA C212 1342 5.045 3.836 7.030 -0.6047 0.2873 0.0570 1DSPA H12R 1343 5.111 3.879 7.109 -0.5939 -0.4155 0.4406 1DSPA H12S 1344 5.046 3.904 6.942 -0.3425 1.3162 0.8367 1DSPA C213 1345 5.093 3.688 6.994 0.1019 -0.8995 -0.6978 1DSPA H13R 1346 5.011 3.631 6.946 -1.2197 2.4927 -2.8196 1DSPA H13S 1347 5.124 3.651 7.094 1.0738 0.0580 -0.6276 1DSPA C214 1348 5.221 3.680 6.904 0.0489 0.0505 -1.2008 1DSPA H14R 1349 5.196 3.737 6.811 -1.2730 0.8555 -0.3711 1DSPA H14S 1350 5.260 3.577 6.891 -0.0417 -0.1025 -0.3088 1DSPA C215 1351 5.340 3.754 6.975 0.2166 -0.5613 -0.0789 1DSPA H15R 1352 5.363 3.707 7.073 -0.0826 2.9687 1.8387 1DSPA H15S 1353 5.308 3.857 7.003 -1.5124 -0.9884 -0.3663 1DSPA C216 1354 5.466 3.750 6.888 -0.1438 0.1597 0.2284 1DSPA H16R 1355 5.456 3.803 6.791 0.0050 -1.1484 -0.5365 1DSPA H16S 1356 5.477 3.641 6.869 0.3242 0.4099 -1.0195 1DSPA C217 1357 5.588 3.814 6.961 0.0309 0.1601 0.5859 1DSPA H17R 1358 5.561 3.911 7.008 -0.8798 0.3498 -0.2886 1DSPA H17S 1359 5.659 3.843 6.880 -0.5167 -1.2150 -0.4151 1DSPA C218 1360 5.659 3.723 7.065 -0.2045 -0.3927 0.2650 1DSPA H18R 1361 5.697 3.629 7.020 0.4768 -0.1174 0.2674 1DSPA H18S 1362 5.593 3.703 7.152 -0.7562 2.7524 0.6822 1DSPA H18T 1363 5.739 3.791 7.100 -0.2663 0.5945 -1.4280 1DSPA C33 1364 3.830 4.197 7.238 -0.2046 -0.2244 0.3017 1DSPA H3X 1365 3.932 4.156 7.250 0.0979 0.2182 -0.6992 1DSPA H3Y 1366 3.836 4.304 7.266 -0.7729 0.6238 -2.5681 1DSPA C34 1367 3.793 4.187 7.088 -0.0122 -0.1664 -0.1439 1DSPA H4X 1368 3.873 4.241 7.033 -0.4148 0.9801 0.3665 1DSPA H4Y 1369 3.698 4.243 7.076 -0.7502 -0.8589 1.9240 1DSPA C35 1370 3.785 4.047 7.025 0.1098 0.0932 -1.3444 1DSPA H5X 1371 3.721 3.976 7.082 1.6161 -1.2221 -1.2170 1DSPA H5Y 1372 3.878 3.990 7.045 1.0608 1.8626 -0.4435 1DSPA C36 1373 3.750 4.051 6.881 -0.0831 -0.3022 -0.0437 1DSPA H6X 1374 3.819 4.114 6.820 -0.6843 0.6170 0.2048 1DSPA H6Y 1375 3.650 4.098 6.880 -0.3671 -0.9055 -0.5410 1DSPA C37 1376 3.747 3.902 6.834 -0.4424 -0.3545 0.4499 1DSPA H7X 1377 3.693 3.837 6.906 0.9456 0.7614 2.6137 1DSPA H7Y 1378 3.854 3.876 6.846 -0.0808 1.5483 1.8557 1DSPA C38 1379 3.682 3.883 6.688 -1.3351 -0.0639 -0.0521 1DSPA H8X 1380 3.760 3.920 6.617 -0.4052 -0.9191 0.4878 1DSPA H8Y 1381 3.590 3.945 6.689 -1.7774 -0.6992 1.2497 1DSPA C39 1382 3.653 3.735 6.658 -0.5797 -0.6708 0.2730 1DSPA H9X 1383 3.580 3.717 6.576 -0.8315 -0.1359 0.3767 1DSPA H9Y 1384 3.603 3.695 6.749 1.3016 1.1199 2.2331 1DSPA C310 1385 3.777 3.656 6.627 0.2529 -0.6780 0.3891 1DSPA H10X 1386 3.840 3.669 6.718 0.8503 1.5328 -0.2675 1DSPA H10Y 1387 3.821 3.704 6.537 -0.9780 -1.4764 -0.6747 1DSPA C311 1388 3.747 3.516 6.579 -0.5871 0.0768 -0.0269 1DSPA H11X 1389 3.703 3.453 6.660 0.6007 -1.7514 -0.7458 1DSPA H11Y 1390 3.848 3.473 6.563 0.9696 2.3106 2.8604 1DSPA C312 1391 3.660 3.493 6.452 -0.0399 -0.2989 -0.3867 1DSPA H12X 1392 3.695 3.563 6.373 0.7683 -0.2496 0.0033 1DSPA H12Y 1393 3.559 3.539 6.453 -0.6529 -1.6065 -0.7991 1DSPA C313 1394 3.650 3.341 6.426 0.0328 -0.1549 -0.1906 1DSPA H13X 1395 3.593 3.287 6.504 1.4714 -1.4902 -0.0120 1DSPA H13Y 1396 3.754 3.304 6.420 -0.8959 -2.9837 -0.3317 1DSPA C314 1397 3.566 3.317 6.292 -0.0136 0.6902 0.1871 1DSPA H14X 1398 3.492 3.400 6.290 -1.0660 -0.2504 -1.3357 1DSPA H14Y 1399 3.514 3.220 6.299 3.2204 -1.1930 0.1561 1DSPA C315 1400 3.639 3.325 6.156 -0.2381 0.2267 0.2608 1DSPA H15X 1401 3.700 3.234 6.138 -0.8113 -0.5214 1.8958 1DSPA H15Y 1402 3.702 3.417 6.155 2.3088 -1.3975 0.3031 1DSPA C316 1403 3.533 3.328 6.040 -0.8448 0.1019 0.2478 1DSPA H16X 1404 3.489 3.430 6.027 -0.5345 0.2908 0.6838 1DSPA H16Y 1405 3.451 3.255 6.057 -0.0477 -1.1736 -1.1360 1DSPA C317 1406 3.591 3.272 5.908 0.5484 0.1371 -0.6418 1DSPA H17X 1407 3.682 3.326 5.875 1.0436 -0.3488 -0.1023 1DSPA H17Y 1408 3.520 3.282 5.824 -1.1224 -2.0729 0.4001 1DSPA C318 1409 3.621 3.123 5.911 -0.9845 -0.0174 -0.5037 1DSPA H18X 1410 3.676 3.094 5.819 1.0614 0.2249 0.5882 1DSPA H18Y 1411 3.530 3.058 5.914 -1.7727 0.5725 -4.8355 1DSPA H18Z 1412 3.696 3.103 5.990 -0.3058 -1.5187 -1.4767 2AGLCN C1 1413 3.860 3.929 8.390 -0.6559 0.7653 -0.1076 2AGLCN H1 1414 3.944 3.863 8.357 -2.2330 0.1170 -3.2033 2AGLCN C5 1415 3.776 4.034 8.590 -0.0387 -0.2193 -0.5991 2AGLCN H5 1416 3.765 4.121 8.522 2.9903 1.7833 1.2357 2AGLCN O5 1417 3.864 3.938 8.533 -0.6298 -0.4083 -0.1954 2AGLCN C2 1418 3.724 3.880 8.359 0.4307 -0.2110 -0.3375 2AGLCN H2 1419 3.717 3.774 8.390 1.0538 -0.0373 0.4489 2AGLCN N 1420 3.702 3.875 8.217 -0.0816 -0.1874 -0.1002 2AGLCN HN1 1421 3.642 3.954 8.187 0.2347 0.0482 -0.1109 2AGLCN HN2 1422 3.662 3.782 8.190 -0.4670 0.4571 -1.8955 2AGLCN HN3 1423 3.792 3.886 8.167 0.8770 -2.8450 0.8232 2AGLCN C3 1424 3.609 3.951 8.445 -0.6569 0.5330 0.4817 2AGLCN H3 1425 3.600 4.051 8.398 -1.9027 -0.1145 -0.7557 2AGLCN O3 1426 3.492 3.871 8.429 0.2685 0.5633 -0.1563 2AGLCN HO3 1427 3.411 3.924 8.431 0.7241 1.2750 -0.3819 2AGLCN C4 1428 3.640 3.972 8.588 -0.0135 -0.2396 -0.8852 2AGLCN H4 1429 3.645 3.875 8.644 3.0394 0.2281 -0.1827 2AGLCN O4 1430 3.541 4.064 8.641 0.3554 -0.3266 0.2496 2AGLCN C6 1431 3.823 4.093 8.722 0.2621 -0.2029 -0.9235 2AGLCN H61 1432 3.732 4.141 8.764 0.6202 -0.4561 0.1857 2AGLCN H62 1433 3.909 4.161 8.703 -1.8516 2.1822 -2.7945 2AGLCN O6 1434 3.859 3.997 8.817 -0.3433 0.1975 -0.1817 2AGLCN HO6 1435 3.944 3.958 8.794 -0.3122 0.5573 -0.7016 3AMAN C1 1436 3.427 4.016 8.711 0.4808 -0.0998 -0.7435 3AMAN H1 1437 3.361 3.958 8.643 0.3230 0.0326 -0.7033 3AMAN C5 1438 3.533 3.976 8.927 -0.6445 0.1400 0.9179 3AMAN H5 1439 3.633 4.013 8.895 -0.6734 -1.4734 -1.2674 3AMAN O5 1440 3.460 3.924 8.815 0.3709 0.2091 0.5330 3AMAN C2 1441 3.347 4.132 8.768 0.3007 -0.2344 0.6833 3AMAN H2 1442 3.348 4.219 8.700 -1.8702 0.7824 1.8662 3AMAN O2 1443 3.212 4.088 8.806 -0.3727 0.0143 0.1455 3AMAN O2A 1444 2.978 4.188 8.738 0.0366 -0.3170 0.3085 3AMAN O2C 1445 3.148 4.105 8.558 0.0406 -0.1668 -0.3032 3AMAN N2 1446 2.915 3.678 8.694 0.0659 -0.5869 0.1445 3AMAN HN21 1447 2.896 3.758 8.631 1.1338 -0.3446 0.0956 3AMAN HN22 1448 2.873 3.684 8.789 -0.1034 1.4946 -0.0353 3AMAN HN23 1449 2.881 3.592 8.647 0.5201 -0.8306 0.2467 3AMAN C25 1450 3.067 3.692 8.713 0.5940 0.1191 0.1205 3AMAN H25A 1451 3.106 3.662 8.615 -0.6002 0.3436 -0.4425 3AMAN H25B 1452 3.092 3.614 8.786 0.6146 -0.6797 -0.7153 3AMAN C24 1453 3.103 3.833 8.768 0.2655 -0.1512 0.1549 3AMAN H24A 1454 3.212 3.835 8.748 0.5177 1.2778 1.4471 3AMAN H24B 1455 3.080 3.831 8.877 -0.3913 -1.5972 0.0056 3AMAN O2B 1456 3.029 3.934 8.707 0.5279 0.5740 0.3308 3AMAN P2A 1457 3.086 4.085 8.697 -0.1859 0.1510 0.0655 3AMAN C3 1458 3.414 4.189 8.895 0.5798 -0.0089 0.7102 3AMAN H3 1459 3.509 4.226 8.850 0.6388 -1.6007 -0.5742 3AMAN O3 1460 3.341 4.307 8.940 -0.6533 -0.6512 -0.9638 3AMAN HO3 1461 3.266 4.269 8.987 0.3090 0.1633 1.4011 3AMAN C4 1462 3.455 4.085 8.994 -0.3638 0.8342 -0.3800 3AMAN H4 1463 3.367 4.037 9.043 1.1269 -0.8014 0.8012 3AMAN O4 1464 3.524 4.142 9.101 0.1322 -0.3800 -0.0784 3AMAN HO4 1465 3.462 4.198 9.149 1.6422 1.0786 0.2420 3AMAN C6 1466 3.561 3.859 9.019 -0.4564 -0.3505 -0.7452 3AMAN H61 1467 3.626 3.901 9.098 0.2013 -0.9022 -0.9815 3AMAN H62 1468 3.621 3.783 8.963 -0.2506 -0.6683 -0.1023 3AMAN O6 1469 3.438 3.800 9.056 0.2980 0.1995 0.8006 4AMAN C1 1470 3.453 3.710 9.156 -0.3430 -0.4559 0.1157 4AMAN H1 1471 3.544 3.651 9.136 1.9022 2.1627 1.7544 4AMAN C5 1472 3.332 3.838 9.316 -0.3160 -0.0449 0.7731 4AMAN H5 1473 3.334 3.916 9.237 1.1272 -0.1008 0.7358 4AMAN O5 1474 3.451 3.763 9.294 -0.1984 -0.3664 0.0013 4AMAN C2 1475 3.333 3.624 9.147 0.3640 -0.4979 -0.5954 4AMAN H2 1476 3.327 3.572 9.049 -1.1633 -0.9400 -0.3017 4AMAN O2 1477 3.353 3.522 9.257 1.0419 0.3634 -0.2350 4AMAN C3 1478 3.203 3.705 9.163 0.8533 0.4658 0.1678 4AMAN H3 1479 3.194 3.786 9.087 -0.4473 -0.8086 -1.0936 4AMAN O3 1480 3.090 3.621 9.145 0.0720 -0.2645 -0.3969 4AMAN HO3 1481 3.012 3.660 9.186 0.5306 0.7030 -0.4163 4AMAN C4 1482 3.199 3.762 9.305 -0.6892 -0.0241 -0.3340 4AMAN H4 1483 3.183 3.674 9.371 0.2011 -0.3750 -0.5677 4AMAN O4 1484 3.088 3.842 9.312 -0.3851 0.2439 -0.3370 4AMAN HO4 1485 3.021 3.796 9.363 0.8920 -1.8863 -0.4568 4AMAN C6 1486 3.342 3.894 9.449 -0.0474 -0.5848 0.2164 4AMAN H61 1487 3.246 3.942 9.479 0.0089 0.2068 -0.8295 4AMAN H62 1488 3.432 3.958 9.462 -0.2529 -0.8155 3.8179 4AMAN O6 1489 3.364 3.788 9.541 0.1273 -0.2029 0.4907 4AMAN HO6 1490 3.440 3.740 9.507 1.2520 0.3851 2.0767 5AMAN C1 1491 3.320 3.389 9.231 0.2598 0.0147 0.0996 5AMAN H1 1492 3.211 3.380 9.208 -0.5311 2.9552 2.1580 5AMAN C5 1493 3.538 3.340 9.137 0.5333 0.6497 -0.0150 5AMAN H5 1494 3.571 3.442 9.166 2.1778 -0.3881 2.0308 5AMAN O5 1495 3.393 3.342 9.114 -0.3221 -0.0053 -0.4950 5AMAN C2 1496 3.338 3.292 9.350 -0.3265 -0.3166 -0.4603 5AMAN H2 1497 3.292 3.344 9.436 2.3089 1.9072 -0.2508 5AMAN O2 1498 3.276 3.171 9.321 0.4817 0.5268 0.0014 5AMAN HO2 1499 3.257 3.123 9.402 1.0162 -0.0728 -0.2218 5AMAN C3 1500 3.484 3.279 9.368 -0.7719 -0.2273 0.1328 5AMAN H3 1501 3.528 3.380 9.384 1.3588 -0.8506 -1.2634 5AMAN O3 1502 3.518 3.203 9.480 0.0599 0.8396 -0.0954 5AMAN HO3 1503 3.613 3.185 9.479 -0.4356 -2.3491 -0.6213 5AMAN C4 1504 3.558 3.235 9.240 -0.1522 0.0441 0.2232 5AMAN H4 1505 3.508 3.139 9.215 2.2115 -0.9450 -1.0445 5AMAN O4 1506 3.696 3.201 9.250 0.3369 -0.8004 0.0013 5AMAN HO4 1507 3.756 3.272 9.274 -0.6222 -0.4179 1.4226 5AMAN C6 1508 3.598 3.310 8.999 0.6865 0.8425 0.4025 5AMAN H61 1509 3.541 3.228 8.949 0.0101 1.7618 -0.3671 5AMAN H62 1510 3.699 3.267 9.021 -0.3590 -1.9712 0.1107 5AMAN O6 1511 3.599 3.427 8.911 -0.0497 -0.4522 -0.4370 5AMAN O6A 1512 3.638 3.273 8.705 0.4977 0.1216 0.5784 5AMAN O6C 1513 3.656 3.524 8.680 0.0048 0.0706 -0.2787 5AMAN N6 1514 3.950 3.670 9.026 -0.2749 0.2130 0.0943 5AMAN HN63 1515 4.021 3.716 8.973 2.2662 -1.3450 1.9168 5AMAN C65 1516 3.856 3.573 8.983 0.2571 0.0961 -0.0642 5AMAN H65A 1517 3.758 3.621 8.958 0.0197 -1.0350 -1.4191 5AMAN H65B 1518 3.845 3.490 9.057 -0.6530 -1.0305 -1.4152 5AMAN C64 1519 3.913 3.506 8.860 -0.1363 0.0616 -0.4079 5AMAN H64A 1520 4.013 3.470 8.892 0.0167 1.1630 0.4061 5AMAN H64B 1521 3.922 3.577 8.775 -1.7442 0.5453 -0.2213 5AMAN O6B 1522 3.838 3.397 8.812 -0.3253 0.2521 -0.1673 5AMAN P6A 1523 3.680 3.403 8.767 -0.1134 -0.2788 0.3499 78DOPC N 1524 11.089 8.977 8.922 -0.6073 0.0948 0.2062 78DOPC C12 1525 11.216 8.905 8.981 -0.2187 -0.5495 0.4485 78DOPC H12A 1526 11.220 8.805 8.940 -2.0858 -0.1247 -0.8979 78DOPC H12B 1527 11.205 8.889 9.087 -0.5922 1.2529 0.7123 78DOPC C13 1528 11.094 9.125 8.961 0.4346 1.0990 -0.6244 78DOPC H13A 1529 11.092 9.131 9.069 -1.0172 0.0565 -0.5495 78DOPC H13B 1530 11.184 9.172 8.924 1.1107 -1.0485 -1.8888 78DOPC H13C 1531 11.008 9.184 8.933 -1.3356 -0.6713 0.7067 78DOPC C14 1532 10.975 8.909 8.982 0.3785 0.2339 0.2832 78DOPC H14A 1533 10.993 8.882 9.085 -1.5405 2.6893 1.3740 78DOPC H14B 1534 10.897 8.984 8.989 -2.1848 -2.3684 2.1848 78DOPC H14C 1535 10.941 8.824 8.926 -1.2361 1.1542 -0.2165 78DOPC C15 1536 11.086 8.967 8.769 -0.0366 0.5721 -0.3571 78DOPC H15A 1537 11.009 9.018 8.714 -0.3914 1.1143 0.6037 78DOPC H15B 1538 11.084 8.866 8.730 -0.3783 0.3426 0.2397 78DOPC H15C 1539 11.172 9.017 8.726 1.1610 -0.0599 1.1942 78DOPC C11 1540 11.357 8.971 8.954 -0.6150 0.0434 0.1515 78DOPC H11A 1541 11.357 9.079 8.980 -0.0815 0.0848 -0.0133 78DOPC H11B 1542 11.427 8.921 9.023 1.5246 -0.0248 -1.9529 78DOPC P 1543 11.435 8.803 8.760 0.3152 -0.1565 0.0965 78DOPC O13 1544 11.318 8.713 8.787 0.1479 0.6700 0.9171 78DOPC O14 1545 11.571 8.759 8.799 0.2543 -0.3154 -0.0244 78DOPC O12 1546 11.410 8.945 8.824 0.2130 0.0962 0.1817 78DOPC O11 1547 11.448 8.834 8.606 -0.1330 -0.9387 -0.0218 78DOPC C1 1548 11.439 8.983 8.578 -0.1240 0.2917 0.2553 78DOPC HA 1549 11.512 9.048 8.632 0.5888 -0.2104 -0.0820 78DOPC HB 1550 11.332 9.005 8.595 -0.8033 -2.8309 0.6909 78DOPC C2 1551 11.457 9.014 8.428 0.4075 -0.0038 0.2771 78DOPC HS 1552 11.424 9.118 8.409 2.2358 0.7725 1.1309 78DOPC O21 1553 11.373 8.918 8.361 0.1323 -0.2001 0.1982 78DOPC C21 1554 11.242 8.931 8.368 -0.5089 0.1446 0.2586 78DOPC O22 1555 11.185 9.031 8.409 -0.1857 -0.1958 0.4582 78DOPC C22 1556 11.176 8.812 8.301 -0.5152 -0.1683 0.2039 78DOPC H2R 1557 11.131 8.740 8.373 0.0589 0.6858 1.4442 78DOPC H2S 1558 11.245 8.762 8.230 -0.1812 0.8509 -0.1968 78DOPC C3 1559 11.605 9.011 8.383 -0.3546 0.2709 0.5788 78DOPC HX 1560 11.658 8.914 8.397 1.6505 1.4494 1.5427 78DOPC HY 1561 11.658 9.076 8.455 -0.0218 0.8004 -0.1396 78DOPC O31 1562 11.624 9.034 8.239 -0.1021 -0.3249 0.3614 78DOPC C31 1563 11.659 9.155 8.198 0.2815 -0.6895 -0.3183 78DOPC O32 1564 11.704 9.246 8.266 -0.1400 0.3162 0.5246 78DOPC C32 1565 11.627 9.168 8.053 -0.1215 0.4446 0.6070 78DOPC H2X 1566 11.520 9.149 8.031 0.0940 1.2207 -1.3353 78DOPC H2Y 1567 11.640 9.274 8.025 -1.9221 0.5389 -0.0229 78DOPC C23 1568 11.059 8.869 8.207 0.2582 0.4036 -0.1855 78DOPC H3R 1569 11.093 8.959 8.151 -0.4153 -0.1465 -1.5236 78DOPC H3S 1570 10.967 8.892 8.265 -0.7316 -0.2559 -1.4555 78DOPC C24 1571 11.007 8.769 8.104 -0.7260 0.0487 0.0282 78DOPC H4R 1572 10.973 8.673 8.148 -1.0368 0.5363 0.8806 78DOPC H4S 1573 11.088 8.735 8.037 -0.8885 -0.1458 -0.0720 78DOPC C25 1574 10.890 8.816 8.023 -0.1196 0.3456 -0.5837 78DOPC H5R 1575 10.905 8.922 7.994 -0.0274 0.5068 0.0320 78DOPC H5S 1576 10.792 8.805 8.074 0.1217 0.7553 -0.0280 78DOPC C26 1577 10.875 8.741 7.895 0.5795 0.2957 0.7013 78DOPC H6R 1578 10.853 8.634 7.914 -1.0148 0.1953 -1.2953 78DOPC H6S 1579 10.963 8.731 7.829 0.7202 -4.8079 1.3227 78DOPC C27 1580 10.764 8.799 7.803 0.8951 0.1932 -0.1594 78DOPC H7R 1581 10.783 8.908 7.790 1.5481 -0.1490 -2.3167 78DOPC H7S 1582 10.667 8.788 7.858 1.9671 -0.5956 1.6943 78DOPC C28 1583 10.754 8.732 7.658 -0.8701 -0.2161 0.0195 78DOPC H8R 1584 10.737 8.623 7.661 -1.7057 -0.1837 -1.9339 78DOPC H8S 1585 10.852 8.745 7.608 0.8675 0.5432 3.3498 78DOPC C29 1586 10.637 8.787 7.581 0.3921 0.1357 -0.2166 78DOPC H9R 1587 10.565 8.844 7.642 -0.9508 -0.3696 -1.2924 78DOPC C210 1588 10.609 8.756 7.452 0.3759 0.1253 -0.2213 78DOPC H10R 1589 10.521 8.800 7.402 -1.1722 0.0143 2.2591 78DOPC C211 1590 10.695 8.654 7.367 0.3131 -0.5127 -0.2613 78DOPC H11R 1591 10.800 8.646 7.402 -0.0068 -0.7618 0.6828 78DOPC H11S 1592 10.712 8.695 7.266 1.5308 -3.9437 -1.6035 78DOPC C212 1593 10.618 8.528 7.355 0.2976 0.1152 0.0225 78DOPC H12R 1594 10.518 8.551 7.313 0.7305 0.4866 -0.8230 78DOPC H12S 1595 10.592 8.482 7.453 -1.6092 0.2297 -0.3957 78DOPC C213 1596 10.695 8.421 7.282 0.1186 0.4216 -0.4270 78DOPC H13R 1597 10.782 8.380 7.339 -2.0341 -2.4284 1.1337 78DOPC H13S 1598 10.741 8.462 7.190 1.2532 1.6831 0.6641 78DOPC C214 1599 10.603 8.304 7.242 -0.7238 -1.0759 0.5380 78DOPC H14R 1600 10.524 8.360 7.187 0.4691 -0.0886 -0.2327 78DOPC H14S 1601 10.545 8.268 7.329 1.2371 -0.8908 2.0077 78DOPC C215 1602 10.679 8.199 7.165 0.2457 0.0461 -0.1603 78DOPC H15R 1603 10.731 8.147 7.248 -1.5145 0.8230 1.5223 78DOPC H15S 1604 10.748 8.252 7.096 0.9140 0.4107 0.7572 78DOPC C216 1605 10.586 8.109 7.086 -0.1273 -0.3475 0.0531 78DOPC H16R 1606 10.644 8.044 7.017 0.1331 -0.6838 0.5785 78DOPC H16S 1607 10.516 8.175 7.029 1.0094 1.2492 0.4425 78DOPC C217 1608 10.499 8.012 7.171 0.0913 -0.4094 -0.0391 78DOPC H17R 1609 10.438 8.067 7.247 0.6786 0.7832 -0.4237 78DOPC H17S 1610 10.574 7.948 7.222 -0.6600 -1.1616 0.1694 78DOPC C218 1611 10.413 7.925 7.079 0.5097 0.0906 -0.0159 78DOPC H18R 1612 10.366 7.839 7.131 0.7678 0.0946 0.2266 78DOPC H18S 1613 10.470 7.883 6.993 1.3780 0.6651 0.2600 78DOPC H18T 1614 10.327 7.974 7.030 -1.0793 -1.4751 1.0594 78DOPC C33 1615 11.721 9.097 7.951 -0.2105 0.4321 -0.1661 78DOPC H3X 1616 11.689 8.990 7.950 0.2573 0.2958 -0.8442 78DOPC H3Y 1617 11.827 9.100 7.985 0.0188 -0.5136 -0.7652 78DOPC C34 1618 11.711 9.158 7.808 -0.6104 0.1955 -0.1575 78DOPC H4X 1619 11.786 9.109 7.743 -1.2807 -2.0361 0.6648 78DOPC H4Y 1620 11.735 9.266 7.810 2.1430 -0.3483 1.7017 78DOPC C35 1621 11.569 9.142 7.743 -0.4365 0.2129 -0.1070 78DOPC H5X 1622 11.502 9.207 7.802 0.2961 -0.2895 1.3059 78DOPC H5Y 1623 11.530 9.038 7.741 0.0279 0.0343 0.0912 78DOPC C36 1624 11.576 9.180 7.594 0.3897 -0.6405 -0.4246 78DOPC H6X 1625 11.617 9.283 7.589 2.5751 -1.5176 -2.3866 78DOPC H6Y 1626 11.644 9.113 7.537 0.5625 -0.9565 0.1429 78DOPC C37 1627 11.438 9.175 7.530 -0.0332 0.6778 0.8651 78DOPC H7X 1628 11.423 9.066 7.512 1.4958 0.2617 1.8572 78DOPC H7Y 1629 11.361 9.203 7.605 -0.4954 -0.2228 0.7367 78DOPC C38 1630 11.422 9.267 7.408 0.6528 -0.0460 -0.0262 78DOPC H8X 1631 11.436 9.370 7.447 1.4450 0.3345 -1.2578 78DOPC H8Y 1632 11.317 9.265 7.371 0.6416 1.7909 -0.1764 78DOPC C39 1633 11.531 9.240 7.310 -0.0347 0.3623 0.1357 78DOPC H9X 1634 11.634 9.263 7.340 -0.0860 -0.9533 1.3996 78DOPC C310 1635 11.500 9.199 7.187 0.5700 -0.4357 0.8645 78DOPC H10X 1636 11.581 9.192 7.113 1.3448 0.0562 1.6334 78DOPC C311 1637 11.361 9.165 7.133 -0.2758 -0.4780 -0.3873 78DOPC H11X 1638 11.323 9.255 7.080 1.2157 -0.0261 -0.7352 78DOPC H11Y 1639 11.289 9.137 7.213 0.2253 0.7208 0.5055 78DOPC C312 1640 11.372 9.050 7.034 0.3230 -0.3761 0.5611 78DOPC H12X 1641 11.390 8.953 7.085 2.6759 -1.4047 -1.9698 78DOPC H12Y 1642 11.457 9.058 6.963 -0.5850 0.4236 -0.4812 78DOPC C313 1643 11.244 9.051 6.948 -0.6487 0.1438 0.2191 78DOPC H13X 1644 11.159 9.041 7.017 0.3552 1.7278 1.7600 78DOPC H13Y 1645 11.217 9.141 6.888 -3.1666 -1.5141 -1.3214 78DOPC C314 1646 11.232 8.939 6.837 -0.0295 -0.3121 0.2030 78DOPC H14X 1647 11.294 8.972 6.751 0.7847 0.7026 1.1372 78DOPC H14Y 1648 11.265 8.844 6.884 0.1495 0.2516 1.2636 78DOPC C315 1649 11.092 8.916 6.780 0.5853 0.4992 0.1297 78DOPC H15X 1650 11.052 9.013 6.743 0.5355 0.3378 -0.2500 78DOPC H15Y 1651 11.023 8.899 6.865 -0.0480 -0.1249 -0.5067 78DOPC C316 1652 11.081 8.820 6.671 0.5036 -0.6895 -0.7553 78DOPC H16X 1653 11.118 8.724 6.713 0.6628 0.2295 1.2772 78DOPC H16Y 1654 10.973 8.804 6.647 0.1463 1.6488 -0.8820 78DOPC C317 1655 11.159 8.845 6.538 0.3514 -0.4362 -0.1325 78DOPC H17X 1656 11.269 8.850 6.552 0.4700 -0.9461 -0.8482 78DOPC H17Y 1657 11.135 8.758 6.473 -2.9009 1.0128 -1.0926 78DOPC C318 1658 11.107 8.976 6.473 0.1050 -0.0767 -0.0732 78DOPC H18X 1659 11.186 9.052 6.491 0.6102 -0.4211 -0.7662 78DOPC H18Y 1660 11.110 8.957 6.363 1.0303 -1.4462 0.1529 78DOPC H18Z 1661 11.011 9.022 6.502 -0.3432 -1.3579 0.5352 79DOPC N 1662 7.122 0.763 8.153 0.3769 -0.3167 -0.0548 79DOPC C12 1663 6.998 0.830 8.099 -0.3966 1.1465 -0.4696 79DOPC H12A 1664 6.911 0.821 8.162 -0.5297 0.3608 -0.7498 79DOPC H12B 1665 6.953 0.777 8.016 -2.7148 1.5839 0.4223 79DOPC C13 1666 7.094 0.621 8.189 0.4935 0.3315 0.4591 79DOPC H13A 1667 7.084 0.568 8.095 0.4667 0.8281 0.1817 79DOPC H13B 1668 7.170 0.567 8.243 -0.6638 -1.1027 0.7346 79DOPC H13C 1669 6.999 0.603 8.237 -0.3271 -1.3212 -1.5992 79DOPC C14 1670 7.167 0.829 8.280 -0.2660 0.0071 0.6166 79DOPC H14A 1671 7.200 0.928 8.255 0.6659 0.1169 2.1777 79DOPC H14B 1672 7.081 0.845 8.344 -2.0553 0.9341 -1.8611 79DOPC H14C 1673 7.246 0.775 8.330 -1.2460 -1.9930 0.1542 79DOPC C15 1674 7.227 0.784 8.050 0.1880 -0.6789 -0.3121 79DOPC H15A 1675 7.199 0.742 7.954 0.5587 2.3420 -1.8391 79DOPC H15B 1676 7.325 0.746 8.076 0.7910 0.7264 -0.4904 79DOPC H15C 1677 7.240 0.889 8.031 3.1363 -0.8670 0.2024 79DOPC C11 1678 7.007 0.978 8.063 0.0596 -0.7428 0.2801 79DOPC H11A 1679 7.100 1.001 8.009 0.0592 -2.2876 -0.4373 79DOPC H11B 1680 6.915 1.000 8.004 0.0820 -0.0086 0.5116 79DOPC P 1681 7.008 1.203 8.196 0.2091 -0.2441 0.5694 79DOPC O13 1682 7.149 1.235 8.211 -0.3661 -0.6418 -0.9778 79DOPC O14 1683 6.912 1.252 8.299 -0.2458 0.6299 -0.3925 79DOPC O12 1684 7.001 1.050 8.188 0.1459 -0.1124 0.1890 79DOPC O11 1685 6.951 1.255 8.063 0.5078 0.0653 -0.2331 79DOPC C1 1686 7.037 1.320 7.969 -0.6504 -0.5598 0.9931 79DOPC HA 1687 7.116 1.250 7.936 -0.4985 -0.8917 2.0213 79DOPC HB 1688 7.089 1.405 8.019 -1.8466 1.2156 -0.6125 79DOPC C2 1689 6.964 1.394 7.845 1.1265 0.2802 0.0484 79DOPC HS 1690 7.040 1.442 7.780 -0.4464 -0.1432 -2.2294 79DOPC O21 1691 6.879 1.496 7.904 0.2602 0.0897 -0.5067 79DOPC C21 1692 6.830 1.589 7.816 0.1869 -0.1630 -0.3484 79DOPC O22 1693 6.856 1.586 7.695 0.0523 0.4138 -0.8279 79DOPC C22 1694 6.737 1.682 7.881 0.0320 -0.8200 -0.3132 79DOPC H2R 1695 6.775 1.783 7.853 0.3439 -1.0832 -0.8502 79DOPC H2S 1696 6.734 1.665 7.991 -0.7660 -2.4602 -0.5565 79DOPC C3 1697 6.882 1.290 7.761 0.3128 0.5161 -0.0600 79DOPC HX 1698 6.816 1.346 7.691 1.1432 -0.6660 -1.8739 79DOPC HY 1699 6.817 1.245 7.839 0.5919 -1.2837 -0.8297 79DOPC O31 1700 6.954 1.192 7.683 -0.1604 -0.1114 -0.3160 79DOPC C31 1701 6.918 1.069 7.696 0.3481 -0.4807 -0.2930 79DOPC O32 1702 6.824 1.035 7.763 0.3335 0.0966 0.4189 79DOPC C32 1703 7.005 0.981 7.614 0.2166 0.1459 0.0617 79DOPC H2X 1704 7.108 1.017 7.590 -0.4079 1.4884 -0.7925 79DOPC H2Y 1705 7.029 0.903 7.688 0.9583 0.3752 0.0734 79DOPC C23 1706 6.594 1.656 7.827 -0.4605 0.8853 0.2147 79DOPC H3R 1707 6.516 1.704 7.889 0.5231 1.0783 1.3484 79DOPC H3S 1708 6.569 1.548 7.836 -0.3765 0.8346 -0.1248 79DOPC C24 1709 6.572 1.687 7.678 0.0747 -0.3649 0.7272 79DOPC H4R 1710 6.622 1.609 7.616 -0.9755 -1.4552 1.2088 79DOPC H4S 1711 6.609 1.789 7.655 -2.8258 0.4533 -0.7641 79DOPC C25 1712 6.429 1.683 7.636 1.0922 -0.6601 0.5889 79DOPC H5R 1713 6.372 1.760 7.693 0.2023 -0.0876 -0.9970 79DOPC H5S 1714 6.389 1.581 7.653 0.6022 -0.8626 -1.5277 79DOPC C26 1715 6.404 1.735 7.486 0.8691 -0.0041 -0.3292 79DOPC H6R 1716 6.475 1.684 7.417 1.1508 -1.5928 1.0482 79DOPC H6S 1717 6.431 1.842 7.483 1.4106 -0.1344 -0.2692 79DOPC C27 1718 6.254 1.710 7.450 -0.9834 -0.3071 -0.7223 79DOPC H7R 1719 6.242 1.765 7.354 0.9006 0.8126 -0.3721 79DOPC H7S 1720 6.174 1.753 7.514 -2.7210 -1.0267 -2.3089 79DOPC C28 1721 6.230 1.563 7.420 -0.3615 0.4080 -0.0756 79DOPC H8R 1722 6.235 1.501 7.512 -0.0480 0.3774 -0.1127 79DOPC H8S 1723 6.318 1.535 7.358 0.4784 1.7553 0.4710 79DOPC C29 1724 6.102 1.528 7.348 0.3054 0.2740 -0.8455 79DOPC H9R 1725 6.012 1.549 7.407 0.1656 1.1184 -1.3464 79DOPC C210 1726 6.082 1.486 7.221 -0.1816 0.2364 -0.0433 79DOPC H10R 1727 5.978 1.462 7.193 0.6076 -2.5186 -0.8617 79DOPC C211 1728 6.181 1.457 7.112 0.1349 -0.2187 0.2815 79DOPC H11R 1729 6.277 1.500 7.146 -0.2477 -0.0576 1.1810 79DOPC H11S 1730 6.148 1.503 7.016 1.6901 -0.3290 -0.3282 79DOPC C212 1731 6.213 1.305 7.086 0.4073 0.4821 0.3177 79DOPC H12R 1732 6.225 1.251 7.182 -0.8398 -0.2788 0.0708 79DOPC H12S 1733 6.312 1.303 7.037 0.1706 0.6216 -0.1745 79DOPC C213 1734 6.112 1.234 7.001 -0.6553 -0.1541 0.0369 79DOPC H13R 1735 6.097 1.289 6.905 3.1172 -0.1073 -0.6741 79DOPC H13S 1736 6.016 1.223 7.055 -1.2045 0.7288 -0.7231 79DOPC C214 1737 6.159 1.095 6.958 0.0613 0.0572 1.1293 79DOPC H14R 1738 6.076 1.040 6.909 -0.0236 1.5668 -0.5346 79DOPC H14S 1739 6.201 1.040 7.045 3.2650 0.8909 0.2669 79DOPC C215 1740 6.281 1.092 6.863 0.5146 -0.8274 -0.0038 79DOPC H15R 1741 6.356 1.162 6.905 -0.8490 0.5313 0.2604 79DOPC H15S 1742 6.236 1.143 6.774 0.3417 0.5416 0.8394 79DOPC C216 1743 6.353 0.966 6.841 0.5840 0.2859 -0.0669 79DOPC H16R 1744 6.280 0.885 6.819 0.0975 1.0920 -1.5644 79DOPC H16S 1745 6.395 0.932 6.938 -0.3263 -1.0013 -0.0919 79DOPC C217 1746 6.461 0.995 6.736 -0.3408 -0.2674 -0.2598 79DOPC H17R 1747 6.532 0.909 6.739 -1.3152 -1.0582 1.7231 79DOPC H17S 1748 6.519 1.086 6.757 -1.7210 0.5312 0.2045 79DOPC C218 1749 6.408 0.994 6.591 -0.2569 0.2005 -0.1565 79DOPC H18R 1750 6.387 0.895 6.546 0.6824 -0.4135 0.6988 79DOPC H18S 1751 6.492 1.034 6.530 0.7946 0.8967 1.6423 79DOPC H18T 1752 6.331 1.071 6.569 0.0116 0.4210 -0.3319 79DOPC C33 1753 6.940 0.942 7.478 -0.5388 0.5998 0.0668 79DOPC H3X 1754 6.913 1.033 7.421 -0.9771 0.1735 -0.4131 79DOPC H3Y 1755 6.844 0.892 7.503 -1.0947 1.5795 -0.0328 79DOPC C34 1756 7.019 0.836 7.394 0.1785 0.1141 0.8526 79DOPC H4X 1757 7.041 0.750 7.461 -0.4379 0.2198 1.2004 79DOPC H4Y 1758 7.119 0.872 7.359 -0.0587 0.2124 0.2583 79DOPC C35 1759 6.923 0.790 7.276 -0.7652 0.3358 0.8990 79DOPC H5X 1760 6.885 0.882 7.227 2.0001 0.8076 -0.5820 79DOPC H5Y 1761 6.847 0.730 7.330 0.4880 -0.2223 2.0867 79DOPC C36 1762 6.983 0.691 7.164 0.3171 0.3734 0.1298 79DOPC H6X 1763 7.064 0.747 7.112 1.9192 -0.5777 1.5058 79DOPC H6Y 1764 7.040 0.611 7.215 -0.9104 -0.8694 -0.3984 79DOPC C37 1765 6.885 0.649 7.056 0.5004 -0.9084 -0.2116 79DOPC H7X 1766 6.846 0.745 7.018 1.0174 -0.0766 1.3082 79DOPC H7Y 1767 6.940 0.592 6.978 -0.7924 -1.3753 -0.8167 79DOPC C38 1768 6.776 0.553 7.104 0.2122 0.2110 0.5000 79DOPC H8X 1769 6.695 0.533 7.032 -1.0174 0.8091 1.6665 79DOPC H8Y 1770 6.713 0.603 7.181 -1.1906 1.0818 -1.1518 79DOPC C39 1771 6.832 0.419 7.153 0.0810 -0.3388 0.2460 79DOPC H9X 1772 6.916 0.437 7.221 -0.4593 1.1687 0.5652 79DOPC C310 1773 6.795 0.298 7.107 0.1308 -0.6297 0.4182 79DOPC H10X 1774 6.841 0.211 7.157 -0.1966 -0.1051 1.6679 79DOPC C311 1775 6.688 0.270 7.002 -0.1409 -0.8381 -0.2496 79DOPC H11X 1776 6.631 0.361 6.972 -0.5547 -0.3818 1.7617 79DOPC H11Y 1777 6.607 0.210 7.047 -0.1978 -0.1215 0.6295 79DOPC C312 1778 6.742 0.200 6.870 0.0399 -0.6261 0.4720 79DOPC H12X 1779 6.663 0.193 6.792 0.0417 1.1725 0.2469 79DOPC H12Y 1780 6.777 0.097 6.891 -1.3619 -1.2054 0.0416 79DOPC C313 1781 6.854 0.287 6.808 -0.1035 0.6345 0.2563 79DOPC H13X 1782 6.804 0.385 6.791 -1.2282 -0.0910 -0.7497 79DOPC H13Y 1783 6.940 0.292 6.878 1.3597 0.0685 -1.4149 79DOPC C314 1784 6.907 0.231 6.676 -0.0852 0.5391 -0.0093 79DOPC H14X 1785 7.007 0.278 6.661 0.6074 -0.5795 0.9261 79DOPC H14Y 1786 6.923 0.121 6.675 -1.7350 0.2880 -0.5389 79DOPC C315 1787 6.819 0.265 6.553 -0.0761 -0.5657 0.3010 79DOPC H15X 1788 6.814 0.376 6.547 1.3025 -0.4685 0.7499 79DOPC H15Y 1789 6.719 0.220 6.569 -1.5979 2.9516 1.5734 79DOPC C316 1790 6.883 0.232 6.413 -0.6072 0.1831 -0.4698 79DOPC H16X 1791 6.989 0.207 6.432 -0.2605 0.3938 -2.0489 79DOPC H16Y 1792 6.841 0.133 6.388 -0.9014 -0.2982 1.6708 79DOPC C317 1793 6.876 0.332 6.300 -0.2081 0.2685 0.5597 79DOPC H17X 1794 6.772 0.369 6.292 -0.6911 -0.8453 1.4680 79DOPC H17Y 1795 6.947 0.411 6.331 3.4515 -1.5629 -2.3186 79DOPC C318 1796 6.920 0.272 6.162 -0.4812 -0.0226 0.1876 79DOPC H18X 1797 6.850 0.201 6.113 -1.0138 1.2861 -1.0191 79DOPC H18Y 1798 6.931 0.358 6.093 -2.3792 -1.5210 -2.1605 79DOPC H18Z 1799 7.014 0.215 6.180 -1.2391 -1.4443 -0.1961 80DOPC N 1800 5.157 4.234 8.355 -0.1705 0.2407 0.4195 80DOPC C12 1801 5.153 4.376 8.310 -0.3144 -0.1197 -0.2089 80DOPC H12A 1802 5.164 4.439 8.397 -0.4570 -1.8905 1.1432 80DOPC H12B 1803 5.051 4.403 8.284 0.2731 1.9426 -0.5192 80DOPC C13 1804 5.040 4.213 8.442 -0.1003 -0.4998 0.4585 80DOPC H13A 1805 5.032 4.107 8.462 -2.8077 0.0756 3.2545 80DOPC H13B 1806 5.051 4.258 8.540 -1.7119 1.6727 -0.2573 80DOPC H13C 1807 4.946 4.244 8.399 -0.1960 -0.2524 0.8413 80DOPC C14 1808 5.276 4.210 8.439 -0.0518 0.8021 0.3990 80DOPC H14A 1809 5.364 4.217 8.377 1.1504 0.9263 2.0325 80DOPC H14B 1810 5.278 4.280 8.521 1.0604 0.7388 0.4438 80DOPC H14C 1811 5.282 4.109 8.477 0.1322 1.3287 1.8333 80DOPC C15 1812 5.154 4.130 8.243 0.6160 -0.4481 -0.0142 80DOPC H15A 1813 5.250 4.121 8.194 0.2886 -0.0889 -0.7441 80DOPC H15B 1814 5.080 4.147 8.166 -0.6817 -1.7904 0.8879 80DOPC H15C 1815 5.127 4.036 8.289 0.8733 -0.9275 -0.8216 80DOPC C11 1816 5.239 4.422 8.182 -0.0229 -0.1137 -0.3913 80DOPC H11A 1817 5.251 4.533 8.189 -0.8864 -0.0469 0.1726 80DOPC H11B 1818 5.338 4.376 8.203 -0.3969 0.3116 2.8266 80DOPC P 1819 5.049 4.455 8.005 -0.0394 -0.0788 -0.1096 80DOPC O13 1820 5.087 4.598 7.982 -0.0514 -0.0232 0.2458 80DOPC O14 1821 4.933 4.424 8.093 0.2372 0.6096 0.0159 80DOPC O12 1822 5.181 4.384 8.056 -0.4633 -0.1584 -0.7447 80DOPC O11 1823 5.022 4.389 7.867 -0.1125 0.0615 0.2830 80DOPC C1 1824 5.054 4.258 7.838 0.1846 0.1938 -0.3553 80DOPC HA 1825 4.985 4.191 7.894 2.1983 -1.2870 0.4522 80DOPC HB 1826 5.157 4.225 7.860 0.0142 -0.9720 -1.2199 80DOPC C2 1827 5.022 4.228 7.688 -0.6150 -0.3021 0.3081 80DOPC HS 1828 5.103 4.166 7.644 0.4828 1.9467 -1.0416 80DOPC O21 1829 5.016 4.358 7.619 0.5004 0.1866 -0.0028 80DOPC C21 1830 5.136 4.408 7.614 -0.0742 0.1651 0.2458 80DOPC O22 1831 5.245 4.356 7.638 -0.4006 -0.6396 -0.1760 80DOPC C22 1832 5.112 4.552 7.581 -0.0271 0.9174 -1.4956 80DOPC H2R 1833 5.105 4.610 7.676 1.0800 2.1661 -2.1423 80DOPC H2S 1834 5.018 4.568 7.525 -0.5292 -0.2838 -1.0474 80DOPC C3 1835 4.889 4.156 7.661 -0.0717 0.0239 -0.1890 80DOPC HX 1836 4.799 4.205 7.705 -0.2489 -1.5704 1.3573 80DOPC HY 1837 4.898 4.070 7.730 1.1771 -0.7372 -1.2592 80DOPC O31 1838 4.873 4.114 7.524 -0.2129 -0.0856 0.5925 80DOPC C31 1839 4.810 4.192 7.445 0.1209 -1.0522 -0.3944 80DOPC O32 1840 4.750 4.293 7.483 0.0360 0.5282 -0.7823 80DOPC C32 1841 4.803 4.153 7.304 -0.4943 -1.4606 -0.4096 80DOPC H2X 1842 4.907 4.144 7.264 -0.2489 2.6596 -1.0867 80DOPC H2Y 1843 4.764 4.049 7.293 -2.1178 -0.8586 -0.5435 80DOPC C23 1844 5.214 4.628 7.495 0.1633 0.2593 -0.1728 80DOPC H3R 1845 5.316 4.637 7.538 0.6276 -0.6538 -1.0445 80DOPC H3S 1846 5.172 4.731 7.489 2.2187 1.0829 -1.4626 80DOPC C24 1847 5.245 4.569 7.356 -0.0001 0.0955 0.6028 80DOPC H4R 1848 5.292 4.469 7.369 -0.3294 -0.0022 1.0916 80DOPC H4S 1849 5.316 4.642 7.312 1.8675 -0.2857 2.8221 80DOPC C25 1850 5.123 4.548 7.271 -0.7962 0.0915 0.1568 80DOPC H5R 1851 5.057 4.472 7.319 0.6542 0.5276 3.0939 80DOPC H5S 1852 5.150 4.503 7.174 0.8999 1.0233 0.1511 80DOPC C26 1853 5.030 4.668 7.235 -0.3402 -0.3121 -0.2882 80DOPC H6R 1854 4.986 4.705 7.331 2.8727 0.9598 0.8172 80DOPC H6S 1855 4.940 4.641 7.176 -0.2264 -0.6086 -0.3285 80DOPC C27 1856 5.100 4.773 7.160 -0.2784 -0.6005 -0.4897 80DOPC H7R 1857 5.149 4.723 7.073 0.8335 0.6878 -0.6427 80DOPC H7S 1858 5.181 4.809 7.227 -0.7770 -3.1767 1.6579 80DOPC C28 1859 5.014 4.894 7.119 -0.0225 0.1336 -0.1764 80DOPC H8R 1860 4.976 4.920 7.220 2.5196 1.7447 0.4371 80DOPC H8S 1861 4.940 4.865 7.041 0.0823 0.8848 -0.5653 80DOPC C29 1862 5.095 5.006 7.065 -0.0343 0.6617 0.3256 80DOPC H9R 1863 5.149 5.061 7.143 1.4376 0.3060 -0.4022 80DOPC C210 1864 5.100 5.054 6.937 0.9391 0.4533 -0.3376 80DOPC H10R 1865 5.168 5.138 6.920 1.2106 0.1394 -0.8283 80DOPC C211 1866 5.023 5.005 6.817 0.7601 -0.2735 -0.1171 80DOPC H11R 1867 4.963 4.915 6.841 -1.4602 1.0328 -0.5624 80DOPC H11S 1868 5.090 4.984 6.731 -0.9744 2.1012 -2.2118 80DOPC C212 1869 4.943 5.132 6.769 0.4119 0.4762 -0.2712 80DOPC H12R 1870 4.895 5.105 6.673 0.2330 -1.4994 0.3408 80DOPC H12S 1871 5.011 5.217 6.748 1.5144 -0.9558 -2.9294 80DOPC C213 1872 4.831 5.186 6.867 0.5291 0.7422 0.2615 80DOPC H13R 1873 4.868 5.232 6.961 0.8748 1.6322 -0.2883 80DOPC H13S 1874 4.772 5.096 6.894 0.6674 1.0460 1.6188 80DOPC C214 1875 4.734 5.291 6.801 -0.4215 0.3668 0.7428 80DOPC H14R 1876 4.792 5.383 6.780 1.7668 -0.9462 0.7374 80DOPC H14S 1877 4.655 5.314 6.876 0.9122 1.9331 1.7347 80DOPC C215 1878 4.655 5.234 6.681 -0.2045 -0.2823 -0.4645 80DOPC H15R 1879 4.620 5.131 6.703 4.2491 -1.6532 1.3612 80DOPC H15S 1880 4.727 5.219 6.598 -1.3558 -2.5347 -1.1188 80DOPC C216 1881 4.547 5.326 6.641 0.2907 0.2086 0.1115 80DOPC H16R 1882 4.580 5.426 6.604 0.9378 -0.3199 -0.7575 80DOPC H16S 1883 4.483 5.350 6.729 0.2301 3.7612 -0.7309 80DOPC C217 1884 4.462 5.262 6.525 -0.0927 0.1935 -0.4058 80DOPC H17R 1885 4.408 5.172 6.561 -0.5950 1.0413 1.0461 80DOPC H17S 1886 4.536 5.229 6.449 -0.4023 1.3366 -1.2324 80DOPC C218 1887 4.366 5.360 6.453 -0.1167 0.9670 0.7476 80DOPC H18R 1888 4.431 5.433 6.399 -0.2994 -1.7048 -3.5897 80DOPC H18S 1889 4.299 5.406 6.529 -3.7853 -0.4039 -1.4108 80DOPC H18T 1890 4.298 5.311 6.381 0.8117 0.6838 0.0410 80DOPC C33 1891 4.733 4.266 7.216 -0.1277 -0.4707 0.2681 80DOPC H3X 1892 4.774 4.368 7.232 0.3587 -0.5909 -0.1657 80DOPC H3Y 1893 4.625 4.274 7.242 0.0786 0.7481 0.8366 80DOPC C34 1894 4.755 4.241 7.064 -0.4641 -0.1357 0.8990 80DOPC H4X 1895 4.693 4.315 7.009 0.4950 -0.0201 -0.0781 80DOPC H4Y 1896 4.717 4.142 7.034 0.1670 0.3054 -1.5796 80DOPC C35 1897 4.907 4.270 7.023 -0.5554 -0.0340 0.1341 80DOPC H5X 1898 4.979 4.209 7.082 -1.5931 -1.8426 -0.3630 80DOPC H5Y 1899 4.940 4.373 7.046 2.5255 -0.5392 -1.5612 80DOPC C36 1900 4.934 4.238 6.880 -0.3526 -0.0580 -0.6965 80DOPC H6X 1901 4.950 4.128 6.876 1.0532 0.1653 -2.5172 80DOPC H6Y 1902 4.847 4.260 6.815 -1.0386 -1.3369 -0.2552 80DOPC C37 1903 5.068 4.311 6.846 -0.4092 -0.5113 -0.2222 80DOPC H7X 1904 5.056 4.418 6.871 -1.8827 -0.1229 -2.3523 80DOPC H7Y 1905 5.144 4.267 6.915 0.9981 2.6017 0.3705 80DOPC C38 1906 5.124 4.306 6.708 0.1177 0.3616 -0.0893 80DOPC H8X 1907 5.041 4.332 6.639 0.3918 -0.2652 -0.6695 80DOPC H8Y 1908 5.150 4.198 6.699 0.4536 0.4826 -0.6026 80DOPC C39 1909 5.246 4.393 6.685 -0.1740 -0.0018 -0.2548 80DOPC H9X 1910 5.228 4.501 6.694 -1.7511 -0.3421 1.3469 80DOPC C310 1911 5.374 4.356 6.684 0.2360 0.5603 -0.3918 80DOPC H10X 1912 5.452 4.423 6.645 4.1045 -2.6726 1.0967 80DOPC C311 1913 5.420 4.206 6.681 0.0966 -0.1612 0.6280 80DOPC H11X 1914 5.344 4.132 6.715 1.5224 -2.9163 -1.7001 80DOPC H11Y 1915 5.499 4.186 6.756 -0.0609 -0.7851 0.6381 80DOPC C312 1916 5.480 4.169 6.541 -0.1846 0.7842 -0.2533 80DOPC H12X 1917 5.400 4.178 6.465 0.1939 0.0644 -0.7454 80DOPC H12Y 1918 5.515 4.064 6.529 0.8159 1.2585 -1.8992 80DOPC C313 1919 5.602 4.259 6.499 0.6620 0.1021 -0.3630 80DOPC H13X 1920 5.556 4.333 6.431 -3.0142 -1.4323 0.1868 80DOPC H13Y 1921 5.646 4.311 6.587 -1.5004 2.4269 -0.5270 80DOPC C314 1922 5.704 4.175 6.422 0.5565 0.5617 0.2469 80DOPC H14X 1923 5.783 4.251 6.407 -0.0201 1.3627 1.0816 80DOPC H14Y 1924 5.739 4.087 6.481 -0.6548 -0.0930 0.0277 80DOPC C315 1925 5.652 4.117 6.289 0.1019 0.5111 -0.2801 80DOPC H15X 1926 5.589 4.186 6.228 -0.7251 -1.7755 -2.1704 80DOPC H15Y 1927 5.595 4.026 6.316 1.3212 -0.0700 0.4606 80DOPC C316 1928 5.759 4.052 6.197 -0.2179 0.6372 -0.2498 80DOPC H16X 1929 5.819 4.136 6.157 -0.2625 1.0754 0.5744 80DOPC H16Y 1930 5.829 3.987 6.254 -1.6421 0.5855 1.5294 80DOPC C317 1931 5.690 3.976 6.081 0.2671 0.4117 -0.2866 80DOPC H17X 1932 5.641 3.880 6.108 -0.0711 -0.1293 -2.6315 80DOPC H17Y 1933 5.602 4.029 6.038 -2.0350 -1.4471 1.8398 80DOPC C318 1934 5.783 3.929 5.965 -0.0764 -0.2880 -0.8179 80DOPC H18X 1935 5.865 3.862 6.000 0.3309 0.8170 0.4161 80DOPC H18Y 1936 5.726 3.884 5.881 -0.0695 -0.4461 -0.7388 80DOPC H18Z 1937 5.835 4.023 5.936 -1.7008 0.2618 -2.0645 81DOPC N 1938 5.821 8.505 8.291 0.0110 -0.3583 0.1480 81DOPC C12 1939 5.686 8.439 8.267 0.7178 0.8238 -0.4028 81DOPC H12A 1940 5.665 8.418 8.163 -2.4232 1.0527 0.0843 81DOPC H12B 1941 5.611 8.512 8.294 -1.8777 -2.7759 3.1899 81DOPC C13 1942 5.935 8.409 8.287 -0.0686 -0.2575 0.2195 81DOPC H13A 1943 5.948 8.341 8.203 1.6814 -1.8143 1.6564 81DOPC H13B 1944 6.026 8.465 8.303 -0.8147 0.9665 0.2574 81DOPC H13C 1945 5.907 8.340 8.365 -1.0893 -0.3225 -0.1861 81DOPC C14 1946 5.830 8.583 8.420 -0.5172 -0.3163 0.2126 81DOPC H14A 1947 5.926 8.631 8.414 -0.3183 -0.3053 2.5611 81DOPC H14B 1948 5.761 8.665 8.433 2.2552 2.0256 1.2353 81DOPC H14C 1949 5.815 8.514 8.502 -1.4065 1.8545 1.9865 81DOPC C15 1950 5.837 8.598 8.178 -0.5656 -0.0461 -0.0006 81DOPC H15A 1951 5.766 8.678 8.191 0.9344 1.3642 -0.1936 81DOPC H15B 1952 5.807 8.551 8.086 0.0418 3.1032 -1.9305 81DOPC H15C 1953 5.937 8.638 8.170 -0.9136 1.7313 3.0675 81DOPC C11 1954 5.646 8.312 8.357 -0.2485 -0.5705 -0.0753 81DOPC H11A 1955 5.652 8.345 8.462 2.5889 1.4697 -0.7617 81DOPC H11B 1956 5.539 8.287 8.344 -1.0983 1.3096 2.6054 81DOPC P 1957 5.737 8.112 8.213 0.3216 -0.4554 0.3932 81DOPC O13 1958 5.715 7.976 8.252 -0.4021 0.4232 -0.7831 81DOPC O14 1959 5.862 8.146 8.134 0.3901 -0.0542 -0.6043 81DOPC O12 1960 5.729 8.198 8.347 -0.7983 -0.2778 -0.8023 81DOPC O11 1961 5.615 8.168 8.129 -0.1650 -0.0478 0.0662 81DOPC C1 1962 5.511 8.088 8.083 0.3347 -0.3162 0.0203 81DOPC HA 1963 5.422 8.154 8.092 0.4308 -0.2690 0.6414 81DOPC HB 1964 5.495 7.998 8.146 -0.0630 0.5330 1.1643 81DOPC C2 1965 5.538 8.032 7.938 -0.8009 0.3241 -0.0494 81DOPC HS 1966 5.628 7.968 7.953 -1.9462 -0.7994 3.0116 81DOPC O21 1967 5.553 8.142 7.846 0.1609 -0.2519 1.2421 81DOPC C21 1968 5.626 8.108 7.736 0.4929 0.1369 -0.1708 81DOPC O22 1969 5.683 8.004 7.714 -0.2706 -0.3090 -1.0256 81DOPC C22 1970 5.633 8.238 7.647 0.0020 0.7417 -0.4536 81DOPC H2R 1971 5.723 8.300 7.670 -0.2424 1.2795 -0.9205 81DOPC H2S 1972 5.545 8.303 7.666 -0.0217 0.4136 0.6064 81DOPC C3 1973 5.417 7.938 7.902 0.5657 -0.2901 -0.0547 81DOPC HX 1974 5.323 7.997 7.895 1.1592 0.4836 -2.8026 81DOPC HY 1975 5.403 7.857 7.976 0.8401 -0.7970 -0.5578 81DOPC O31 1976 5.439 7.884 7.771 0.2732 -1.0590 0.0641 81DOPC C31 1977 5.475 7.759 7.762 -0.0950 0.0750 -0.3489 81DOPC O32 1978 5.529 7.693 7.849 0.3638 0.2550 -0.7543 81DOPC C32 1979 5.450 7.711 7.617 0.5640 -0.1355 -0.3395 81DOPC H2X 1980 5.361 7.644 7.618 0.3616 0.1398 1.1195 81DOPC H2Y 1981 5.428 7.802 7.556 1.2115 -1.8422 -3.3240 81DOPC C23 1982 5.627 8.190 7.500 -0.5316 0.1571 -0.2025 81DOPC H3R 1983 5.693 8.102 7.493 0.0432 0.4040 1.6190 81DOPC H3S 1984 5.674 8.259 7.426 0.8890 -2.3075 -1.7224 81DOPC C24 1985 5.483 8.158 7.455 0.1144 -0.3485 -0.4683 81DOPC H4R 1986 5.439 8.082 7.522 0.2541 -0.6552 -0.7203 81DOPC H4S 1987 5.472 8.112 7.354 -0.9812 -0.0336 -0.5091 81DOPC C25 1988 5.384 8.280 7.447 -0.1064 0.3219 0.0767 81DOPC H5R 1989 5.376 8.321 7.550 -1.0283 -1.9977 1.0156 81DOPC H5S 1990 5.282 8.241 7.424 -0.6732 1.5873 0.3500 81DOPC C26 1991 5.414 8.391 7.348 -0.5956 0.4612 0.1088 81DOPC H6R 1992 5.504 8.449 7.375 -0.8549 0.0308 2.1224 81DOPC H6S 1993 5.333 8.467 7.349 0.7084 1.9395 -1.4698 81DOPC C27 1994 5.421 8.340 7.202 0.3396 0.4921 -0.2676 81DOPC H7R 1995 5.329 8.282 7.180 1.3988 -0.9099 -1.1402 81DOPC H7S 1996 5.498 8.260 7.207 -0.9628 -0.7375 0.9038 81DOPC C28 1997 5.442 8.454 7.100 -0.5936 0.5650 -0.0471 81DOPC H8R 1998 5.511 8.529 7.146 -0.6631 0.2411 0.5952 81DOPC H8S 1999 5.344 8.506 7.099 -0.0288 1.7203 0.9849 81DOPC C29 2000 5.484 8.408 6.961 0.6209 0.0431 0.4775 81DOPC H9R 2001 5.557 8.326 6.955 -1.6290 -2.1245 0.8756 81DOPC C210 2002 5.411 8.440 6.848 -0.4114 -0.6514 0.8937 81DOPC H10R 2003 5.445 8.406 6.749 -0.0981 3.7276 -0.7255 81DOPC C211 2004 5.289 8.531 6.835 -0.2081 1.1798 -0.0398 81DOPC H11R 2005 5.314 8.627 6.884 2.3554 1.3877 -1.5890 81DOPC H11S 2006 5.201 8.496 6.893 0.9564 0.3589 1.2942 81DOPC C212 2007 5.270 8.562 6.685 -0.1105 -0.2526 -0.3009 81DOPC H12R 2008 5.182 8.628 6.673 -0.9004 -1.2547 -0.1283 81DOPC H12S 2009 5.247 8.471 6.627 1.9036 -0.4856 -0.8214 81DOPC C213 2010 5.382 8.646 6.624 -0.2566 0.5563 0.0297 81DOPC H13R 2011 5.476 8.588 6.628 -1.3640 -1.2670 1.3643 81DOPC H13S 2012 5.402 8.745 6.670 -1.1232 0.2322 1.1506 81DOPC C214 2013 5.354 8.680 6.478 -0.8477 0.0945 0.1728 81DOPC H14R 2014 5.290 8.771 6.484 1.3555 1.6136 3.2924 81DOPC H14S 2015 5.299 8.598 6.427 -1.0501 0.5129 -0.2878 81DOPC C215 2016 5.475 8.718 6.397 -0.3478 -0.3869 0.2705 81DOPC H15R 2017 5.432 8.752 6.300 1.3342 -0.4134 -0.5252 81DOPC H15S 2018 5.532 8.628 6.364 -0.9861 -0.2418 -1.3615 81DOPC C216 2019 5.567 8.824 6.462 -0.5494 0.4926 -0.9237 81DOPC H16R 2020 5.612 8.764 6.544 -0.8053 -2.0635 -2.5480 81DOPC H16S 2021 5.514 8.913 6.503 -0.7699 -0.5967 1.3121 81DOPC C217 2022 5.687 8.873 6.379 0.2056 -0.2522 0.0825 81DOPC H17R 2023 5.698 8.983 6.392 1.1035 -0.4408 0.9864 81DOPC H17S 2024 5.658 8.853 6.274 1.8841 -1.6154 -0.1667 81DOPC C218 2025 5.823 8.798 6.398 -0.2587 0.2361 0.2469 81DOPC H18R 2026 5.891 8.814 6.311 -0.5444 -1.2492 -0.2747 81DOPC H18S 2027 5.803 8.690 6.412 0.3071 0.0823 -0.0827 81DOPC H18T 2028 5.879 8.838 6.485 -0.3853 0.5367 0.1908 81DOPC C33 2029 5.574 7.633 7.560 -0.4252 -0.2482 -0.0462 81DOPC H3X 2030 5.562 7.524 7.579 1.8767 -0.4071 0.8259 81DOPC H3Y 2031 5.672 7.670 7.596 -0.0056 1.0859 -2.4051 81DOPC C34 2032 5.589 7.654 7.404 0.3723 0.8662 -0.1024 81DOPC H4X 2033 5.696 7.638 7.380 0.1500 -0.1925 -0.4584 81DOPC H4Y 2034 5.566 7.757 7.370 -3.6086 -0.0472 -0.7072 81DOPC C35 2035 5.502 7.570 7.316 -0.4941 0.5002 0.5677 81DOPC H5X 2036 5.395 7.570 7.346 -1.0367 1.6211 -1.1994 81DOPC H5Y 2037 5.535 7.465 7.326 -1.8044 0.0948 0.7563 81DOPC C36 2038 5.507 7.632 7.170 -0.1905 0.2248 -0.0498 81DOPC H6X 2039 5.456 7.730 7.173 1.1174 1.0441 -2.2027 81DOPC H6Y 2040 5.612 7.644 7.136 -0.0378 0.2770 0.4323 81DOPC C37 2041 5.442 7.537 7.069 -0.8733 0.2186 0.0713 81DOPC H7X 2042 5.471 7.431 7.084 -0.6148 0.5031 1.7059 81DOPC H7Y 2043 5.335 7.541 7.098 -1.5071 0.8976 -2.1349 81DOPC C38 2044 5.454 7.587 6.923 -0.0522 -0.4047 -0.2072 81DOPC H8X 2045 5.416 7.692 6.926 0.3908 -0.2546 1.9325 81DOPC H8Y 2046 5.387 7.519 6.866 -1.5542 0.0269 0.9633 81DOPC C39 2047 5.603 7.577 6.880 0.0309 0.4143 0.7659 81DOPC H9X 2048 5.678 7.581 6.960 -0.0789 -0.0628 0.8961 81DOPC C310 2049 5.635 7.551 6.749 -0.4533 -0.5045 0.7630 81DOPC H10X 2050 5.741 7.537 6.726 -0.8393 -1.7502 -0.3837 81DOPC C311 2051 5.539 7.550 6.631 0.6275 0.4374 -0.6979 81DOPC H11X 2052 5.547 7.651 6.586 0.3921 0.7005 -0.1513 81DOPC H11Y 2053 5.432 7.535 6.658 0.3669 3.6695 0.4720 81DOPC C312 2054 5.559 7.433 6.535 -0.0432 -0.2352 0.5790 81DOPC H12X 2055 5.658 7.451 6.488 -0.2414 3.0286 1.1761 81DOPC H12Y 2056 5.489 7.454 6.451 1.0902 -0.5489 -0.4665 81DOPC C313 2057 5.532 7.292 6.583 -0.0208 -0.0518 -0.4195 81DOPC H13X 2058 5.565 7.231 6.496 2.1628 -0.8060 0.8791 81DOPC H13Y 2059 5.584 7.257 6.675 1.2847 -1.7700 -1.7465 81DOPC C314 2060 5.390 7.260 6.619 -0.0399 -0.5070 -0.5168 81DOPC H14X 2061 5.356 7.315 6.709 0.4491 2.5829 -2.1009 81DOPC H14Y 2062 5.326 7.293 6.534 -1.2635 -0.1110 0.5314 81DOPC C315 2063 5.376 7.112 6.637 0.4520 0.5267 -0.0332 81DOPC H15X 2064 5.272 7.096 6.672 -0.3489 0.5433 -2.2703 81DOPC H15Y 2065 5.450 7.077 6.712 0.4494 -0.3600 -0.4310 81DOPC C316 2066 5.397 7.022 6.518 -0.1821 -0.1860 0.0505 81DOPC H16X 2067 5.317 7.053 6.447 -0.1422 0.0614 0.1124 81DOPC H16Y 2068 5.496 7.035 6.469 -0.3313 -2.0792 -0.8538 81DOPC C317 2069 5.371 6.876 6.546 1.0337 -0.3279 0.5688 81DOPC H17X 2070 5.364 6.811 6.456 -0.5362 0.0955 0.3544 81DOPC H17Y 2071 5.455 6.835 6.606 2.3028 -0.0597 -0.9433 81DOPC C318 2072 5.241 6.843 6.619 -0.4947 0.1413 0.0394 81DOPC H18X 2073 5.239 6.876 6.726 0.7472 -3.7358 1.4374 81DOPC H18Y 2074 5.154 6.879 6.560 -0.0253 1.3904 0.0904 81DOPC H18Z 2075 5.225 6.733 6.629 -0.0261 0.2610 3.2402 82DOPC N 2076 9.435 3.763 8.507 -0.0910 0.1642 -0.5964 82DOPC C12 2077 9.426 3.850 8.385 -0.6120 0.2582 -0.3177 82DOPC H12A 2078 9.326 3.886 8.368 -1.3175 -0.4768 1.9450 82DOPC H12B 2079 9.446 3.785 8.301 -1.8030 0.2011 -0.5720 82DOPC C13 2080 9.410 3.853 8.627 -0.7165 0.8066 0.0818 82DOPC H13A 2081 9.314 3.904 8.621 -1.6413 -0.5075 2.2721 82DOPC H13B 2082 9.392 3.792 8.714 -2.3287 0.2390 -0.5968 82DOPC H13C 2083 9.493 3.919 8.645 -1.2348 1.0765 1.6718 82DOPC C14 2084 9.565 3.693 8.515 0.1857 -0.1373 0.6383 82DOPC H14A 2085 9.581 3.628 8.600 0.9916 0.6238 1.0802 82DOPC H14B 2086 9.580 3.633 8.427 0.6133 2.8378 -1.4506 82DOPC H14C 2087 9.636 3.772 8.501 1.5682 -1.4224 0.1031 82DOPC C15 2088 9.325 3.666 8.498 -0.4725 -0.3637 -0.5851 82DOPC H15A 2089 9.230 3.716 8.487 -0.3271 0.3373 1.1032 82DOPC H15B 2090 9.322 3.602 8.585 2.1288 -2.5016 -1.9054 82DOPC H15C 2091 9.338 3.595 8.418 0.3759 -2.1480 1.0636 82DOPC C11 2092 9.526 3.970 8.384 0.1466 0.3300 0.6187 82DOPC H11A 2093 9.508 4.037 8.298 -0.0033 0.5352 0.8083 82DOPC H11B 2094 9.519 4.032 8.477 2.6863 -2.8086 3.1460 82DOPC P 2095 9.766 4.031 8.401 0.1492 -0.1230 -0.1541 82DOPC O13 2096 9.812 4.005 8.538 -0.6107 0.3713 -1.0251 82DOPC O14 2097 9.716 4.165 8.362 0.4466 -0.4765 0.3743 82DOPC O12 2098 9.660 3.924 8.366 0.0300 -0.4935 -0.4042 82DOPC O11 2099 9.883 3.989 8.296 -0.7791 -0.0020 -0.0894 82DOPC C1 2100 9.903 3.858 8.250 -0.1894 0.0360 -0.1818 82DOPC HA 2101 9.881 3.782 8.328 0.8888 -0.3386 -0.2350 82DOPC HB 2102 10.011 3.839 8.234 -0.1600 0.9315 -1.1626 82DOPC C2 2103 9.817 3.825 8.128 -0.4503 0.7112 -0.2319 82DOPC HS 2104 9.711 3.812 8.159 0.0429 -2.3280 0.5295 82DOPC O21 2105 9.874 3.701 8.074 -0.3068 0.4405 -0.0508 82DOPC C21 2106 9.822 3.592 8.135 0.5634 -0.1545 -0.3692 82DOPC O22 2107 9.755 3.597 8.237 -0.7195 0.0755 -0.0410 82DOPC C22 2108 9.854 3.465 8.056 0.1408 -0.0997 -0.5777 82DOPC H2R 2109 9.855 3.387 8.135 4.2421 -0.2265 -0.5609 82DOPC H2S 2110 9.957 3.486 8.019 -0.2422 -1.0805 -2.3166 82DOPC C3 2111 9.823 3.931 8.010 -0.3865 0.3975 0.0066 82DOPC HX 2112 9.922 3.917 7.961 -0.5316 0.5907 -0.3482 82DOPC HY 2113 9.818 4.029 8.062 -0.1778 -0.1954 1.1810 82DOPC O31 2114 9.720 3.906 7.920 -0.3033 0.2825 -0.4435 82DOPC C31 2115 9.681 4.007 7.842 0.1210 -0.3179 -0.0707 82DOPC O32 2116 9.737 4.117 7.843 -0.0027 0.0456 -0.4002 82DOPC C32 2117 9.561 3.971 7.756 -0.3655 -0.5871 -0.5508 82DOPC H2X 2118 9.487 3.920 7.821 -1.2857 1.0731 -0.2352 82DOPC H2Y 2119 9.525 4.072 7.725 1.5743 1.1745 2.4255 82DOPC C23 2120 9.769 3.433 7.932 0.4587 -0.4511 0.0954 82DOPC H3R 2121 9.754 3.523 7.869 -1.4747 -1.5913 -1.2191 82DOPC H3S 2122 9.669 3.401 7.970 0.7348 -0.2702 0.9969 82DOPC C24 2123 9.820 3.332 7.830 1.1003 0.6248 0.6147 82DOPC H4R 2124 9.825 3.235 7.884 -2.1312 0.4845 0.8238 82DOPC H4S 2125 9.922 3.364 7.798 1.2470 1.2643 1.6541 82DOPC C25 2126 9.732 3.312 7.705 -0.5303 0.1546 0.5762 82DOPC H5R 2127 9.647 3.246 7.730 0.4389 -0.8417 1.3400 82DOPC H5S 2128 9.798 3.248 7.643 1.4116 1.5664 1.0727 82DOPC C26 2129 9.687 3.435 7.630 0.2274 -0.5575 -0.6080 82DOPC H6R 2130 9.783 3.488 7.611 0.8738 -1.3606 0.2699 82DOPC H6S 2131 9.621 3.501 7.691 2.1168 1.0018 -0.1263 82DOPC C27 2132 9.624 3.408 7.498 -0.6075 0.3847 0.1518 82DOPC H7R 2133 9.534 3.348 7.522 -1.7379 3.0779 3.5380 82DOPC H7S 2134 9.699 3.357 7.434 2.5020 1.3493 2.7184 82DOPC C28 2135 9.582 3.537 7.422 0.2615 0.1097 0.3999 82DOPC H8R 2136 9.661 3.616 7.426 -1.8847 2.5107 -1.3608 82DOPC H8S 2137 9.490 3.581 7.466 1.4271 1.2238 1.8265 82DOPC C29 2138 9.560 3.509 7.276 -0.5491 0.5866 0.3104 82DOPC H9R 2139 9.655 3.475 7.232 -1.1170 -0.6224 -0.0099 82DOPC C210 2140 9.446 3.500 7.209 0.0766 -0.3654 0.4803 82DOPC H10R 2141 9.444 3.498 7.099 -1.2512 0.2976 0.4755 82DOPC C211 2142 9.314 3.538 7.271 -0.3109 -0.4749 0.3959 82DOPC H11R 2143 9.288 3.490 7.368 -0.7499 -0.3889 0.3199 82DOPC H11S 2144 9.233 3.512 7.201 -0.2446 0.4497 -0.0439 82DOPC C212 2145 9.290 3.689 7.298 -0.2746 -0.0537 -0.4834 82DOPC H12R 2146 9.346 3.723 7.387 0.5003 4.1760 -2.3352 82DOPC H12S 2147 9.183 3.714 7.319 0.0605 1.0975 -0.1108 82DOPC C213 2148 9.341 3.788 7.188 0.5022 -0.0441 0.3201 82DOPC H13R 2149 9.451 3.801 7.180 0.3738 -0.0152 -2.2101 82DOPC H13S 2150 9.300 3.888 7.214 1.9912 0.8511 -0.5974 82DOPC C214 2151 9.282 3.764 7.047 -0.2845 -0.3541 0.1521 82DOPC H14R 2152 9.327 3.669 7.012 0.9001 -0.0681 0.8186 82DOPC H14S 2153 9.324 3.844 6.982 0.0011 -1.6039 -1.2433 82DOPC C215 2154 9.131 3.760 7.035 0.2821 -0.2999 0.1493 82DOPC H15R 2155 9.083 3.856 7.064 -1.4339 -1.0569 -0.0909 82DOPC H15S 2156 9.093 3.682 7.104 3.2733 -0.1322 2.1936 82DOPC C216 2157 9.087 3.741 6.890 0.0357 -0.3171 -0.2872 82DOPC H16R 2158 9.092 3.631 6.875 2.1672 -0.0594 -2.0762 82DOPC H16S 2159 9.157 3.781 6.814 -1.2342 0.2332 -1.1937 82DOPC C217 2160 8.943 3.787 6.859 0.2102 0.3121 -0.0048 82DOPC H17R 2161 8.951 3.897 6.857 -1.3734 0.5152 -3.4471 82DOPC H17S 2162 8.868 3.740 6.926 0.0012 -1.3922 -1.3443 82DOPC C218 2163 8.907 3.754 6.712 0.1611 0.4615 0.3767 82DOPC H18R 2164 8.814 3.804 6.677 -0.1390 -1.3827 -1.6437 82DOPC H18S 2165 8.890 3.647 6.687 -0.7561 1.0037 -1.4684 82DOPC H18T 2166 8.993 3.779 6.646 -0.4650 1.0482 -0.2311 82DOPC C33 2167 9.594 3.878 7.638 0.7895 0.0723 -0.1256 82DOPC H3X 2168 9.500 3.823 7.613 0.2362 1.0223 -0.1598 82DOPC H3Y 2169 9.668 3.802 7.672 0.0168 -0.5415 0.2392 82DOPC C34 2170 9.633 3.945 7.502 0.0865 0.0831 -0.4013 82DOPC H4X 2171 9.655 3.862 7.431 0.9200 -0.0767 0.0282 82DOPC H4Y 2172 9.730 3.999 7.512 0.7048 -1.0377 -0.2535 82DOPC C35 2173 9.555 4.052 7.437 -0.1877 -0.6421 0.5113 82DOPC H5X 2174 9.552 4.135 7.511 -0.6731 -0.0529 -0.1487 82DOPC H5Y 2175 9.449 4.024 7.421 0.2345 -1.0473 -1.8186 82DOPC C36 2176 9.614 4.088 7.302 0.6689 0.4533 -0.8986 82DOPC H6X 2177 9.718 4.119 7.324 -0.0732 2.3362 0.1950 82DOPC H6Y 2178 9.603 4.005 7.229 -2.3442 -0.3799 0.3404 82DOPC C37 2179 9.536 4.206 7.252 -0.2874 0.1476 -0.0338 82DOPC H7X 2180 9.428 4.201 7.231 -0.5740 1.9870 0.7510 82DOPC H7Y 2181 9.542 4.280 7.335 -0.6786 0.2994 -0.1395 82DOPC C38 2182 9.597 4.257 7.118 -0.3775 -0.1651 0.2498 82DOPC H8X 2183 9.602 4.172 7.047 -1.8947 0.2983 -0.4575 82DOPC H8Y 2184 9.701 4.288 7.140 -0.1481 -0.4304 -0.4383 82DOPC C39 2185 9.533 4.376 7.047 -0.2686 0.9154 0.0181 82DOPC H9X 2186 9.564 4.477 7.076 -2.6900 1.5387 0.6353 82DOPC C310 2187 9.458 4.364 6.937 -0.3617 0.4143 0.4910 82DOPC H10X 2188 9.406 4.452 6.897 -0.9954 -0.8754 -1.6631 82DOPC C311 2189 9.405 4.237 6.877 0.1329 -0.0405 -0.1112 82DOPC H11X 2190 9.309 4.251 6.821 -0.3092 -0.2014 0.5938 82DOPC H11Y 2191 9.369 4.167 6.956 -2.1962 2.4508 1.1860 82DOPC C312 2192 9.508 4.172 6.778 0.1730 0.1544 0.4315 82DOPC H12X 2193 9.457 4.087 6.727 2.1442 -0.6258 -0.3196 82DOPC H12Y 2194 9.592 4.128 6.836 -2.1656 -2.2378 2.2490 82DOPC C313 2195 9.557 4.266 6.666 -0.4469 0.9222 -0.3123 82DOPC H13X 2196 9.480 4.346 6.667 -3.0357 -1.4103 0.4578 82DOPC H13Y 2197 9.659 4.306 6.686 -1.0955 2.3332 0.2738 82DOPC C314 2198 9.555 4.195 6.527 0.2108 -0.2558 -0.2478 82DOPC H14X 2199 9.629 4.113 6.531 1.8205 1.1430 -0.2572 82DOPC H14Y 2200 9.455 4.154 6.501 0.1058 0.4293 -0.9808 82DOPC C315 2201 9.596 4.299 6.413 0.0497 0.5040 0.3962 82DOPC H15X 2202 9.567 4.253 6.316 -1.6516 -0.1051 1.1612 82DOPC H15Y 2203 9.705 4.321 6.420 -0.0305 1.1041 -0.2237 82DOPC C316 2204 9.506 4.418 6.415 0.4136 -0.6098 -0.1969 82DOPC H16X 2205 9.398 4.397 6.431 0.6670 -0.8394 1.3464 82DOPC H16Y 2206 9.540 4.482 6.499 0.6922 -0.1855 -0.6287 82DOPC C317 2207 9.523 4.503 6.289 0.0128 -0.0210 -0.5153 82DOPC H17X 2208 9.630 4.508 6.259 -0.0710 2.4704 -0.5378 82DOPC H17Y 2209 9.472 4.447 6.208 2.0585 1.0129 -2.6624 82DOPC C318 2210 9.473 4.643 6.318 -0.1412 -0.4204 -0.2945 82DOPC H18X 2211 9.547 4.674 6.395 -0.8187 -0.4296 0.3626 82DOPC H18Y 2212 9.496 4.713 6.235 1.0200 -1.6866 -1.1023 82DOPC H18Z 2213 9.368 4.661 6.348 -0.4270 -0.5338 -1.1696 83DOPC N 2214 0.165 4.585 8.938 0.0039 -0.7181 -0.1872 83DOPC C12 2215 0.206 4.666 8.819 -0.4730 -0.2745 0.1155 83DOPC H12A 2216 0.294 4.621 8.777 -1.3329 -1.6122 -0.3109 83DOPC H12B 2217 0.237 4.765 8.848 -0.8359 0.2698 -1.2848 83DOPC C13 2218 0.098 4.664 9.039 -0.6096 0.3470 -0.6294 83DOPC H13A 2219 0.162 4.746 9.069 -1.2437 1.3094 -1.8326 83DOPC H13B 2220 0.011 4.705 8.991 0.7719 1.8032 -1.9951 83DOPC H13C 2221 0.076 4.597 9.121 0.8878 0.6175 0.0372 83DOPC C14 2222 0.274 4.507 8.999 0.4926 0.3732 -0.1943 83DOPC H14A 2223 0.314 4.434 8.931 0.1805 1.0161 -1.0776 83DOPC H14B 2224 0.342 4.579 9.043 0.7096 -0.6488 1.2221 83DOPC H14C 2225 0.225 4.451 9.078 -2.0160 1.9541 -0.5138 83DOPC C15 2226 0.072 4.470 8.890 -0.0768 0.0437 -0.4183 83DOPC H15A 2227 0.123 4.398 8.826 3.2170 2.2905 -0.5843 83DOPC H15B 2228 -0.005 4.507 8.824 1.0867 1.4102 -1.0613 83DOPC H15C 2229 0.025 4.415 8.970 0.0559 1.2195 0.4941 83DOPC C11 2230 0.108 4.696 8.709 -0.6772 -0.2602 0.3420 83DOPC H11A 2231 0.161 4.706 8.612 -0.5594 -2.8785 0.0559 83DOPC H11B 2232 0.065 4.596 8.687 -1.0641 0.1274 -0.7051 83DOPC P 2233 0.032 4.940 8.762 -0.4090 -0.0690 0.1420 83DOPC O13 2234 0.170 4.958 8.815 -0.0258 0.1196 0.2091 83DOPC O14 2235 11.814 4.984 8.849 0.2334 -0.6173 0.0051 83DOPC O12 2236 0.004 4.788 8.730 -0.5406 0.4936 -0.0940 83DOPC O11 2237 0.011 5.007 8.622 0.2640 0.0670 -0.4695 83DOPC C1 2238 11.775 4.993 8.562 0.3073 0.0337 0.2773 83DOPC HA 2239 11.725 5.091 8.571 1.5992 0.8217 -0.7774 83DOPC HB 2240 11.709 4.915 8.606 2.4750 -2.8871 -1.3184 83DOPC C2 2241 11.798 4.975 8.410 0.3454 0.1291 -0.5801 83DOPC HS 2242 11.858 4.883 8.391 0.5153 0.4510 -1.6535 83DOPC O21 2243 11.857 5.099 8.356 -0.8265 0.8406 -0.2995 83DOPC C21 2244 0.079 5.082 8.304 -0.4906 0.1347 0.8405 83DOPC O22 2245 0.125 4.980 8.265 -0.0315 -0.2556 -0.1525 83DOPC C22 2246 0.151 5.215 8.287 0.3861 0.4089 -0.4932 83DOPC H2R 2247 0.213 5.230 8.378 1.8933 -3.3340 -0.7271 83DOPC H2S 2248 0.073 5.294 8.291 -1.4633 -1.2727 -1.6615 83DOPC C3 2249 11.664 4.955 8.326 -0.3207 -0.4210 0.3172 83DOPC HX 2250 11.590 5.038 8.325 -1.1681 -1.1366 1.6005 83DOPC HY 2251 11.609 4.867 8.365 0.0317 -1.4602 -1.3847 83DOPC O31 2252 11.693 4.930 8.185 -0.2907 0.4689 -0.2572 83DOPC C31 2253 11.741 4.807 8.150 -0.2735 0.2610 0.0445 83DOPC O32 2254 11.782 4.727 8.230 0.5390 -0.5675 0.0820 83DOPC C32 2255 11.740 4.805 7.999 -0.3376 -0.1091 -0.3462 83DOPC H2X 2256 11.776 4.701 7.978 0.2938 -0.2965 1.4761 83DOPC H2Y 2257 11.637 4.815 7.960 0.1914 1.8785 -1.3615 83DOPC C23 2258 0.241 5.204 8.166 -0.0555 0.0029 0.9091 83DOPC H3R 2259 0.314 5.121 8.179 1.0528 0.8832 0.5662 83DOPC H3S 2260 0.312 5.290 8.158 -0.8689 0.5548 -0.8696 83DOPC C24 2261 0.178 5.207 8.030 -0.9089 0.8510 1.0976 83DOPC H4R 2262 0.118 5.300 8.023 -0.0421 1.4015 0.9169 83DOPC H4S 2263 0.108 5.121 8.019 1.6508 -1.3253 0.7973 83DOPC C25 2264 0.275 5.199 7.910 0.1873 -0.0119 0.3289 83DOPC H5R 2265 0.209 5.188 7.821 -3.7554 -0.0538 2.9968 83DOPC H5S 2266 0.318 5.098 7.925 -1.4195 -0.5739 1.4695 83DOPC C26 2267 0.377 5.310 7.901 0.5575 0.0109 0.5020 83DOPC H6R 2268 0.447 5.297 7.986 0.2763 1.9291 1.0859 83DOPC H6S 2269 0.318 5.400 7.929 0.6778 0.7031 -1.2996 83DOPC C27 2270 0.462 5.321 7.770 0.1189 0.1215 -0.1685 83DOPC H7R 2271 0.527 5.411 7.771 2.9456 -1.7862 -1.5654 83DOPC H7S 2272 0.384 5.330 7.692 -1.0602 -1.6845 0.7233 83DOPC C28 2273 0.558 5.211 7.725 -0.4150 0.1942 -0.1229 83DOPC H8R 2274 0.496 5.119 7.722 1.0175 -0.7750 -1.5259 83DOPC H8S 2275 0.640 5.186 7.796 -2.0992 -0.9092 1.5419 83DOPC C29 2276 0.609 5.252 7.586 -0.1862 -0.2962 -0.6363 83DOPC H9R 2277 0.656 5.352 7.588 -1.0825 0.1207 0.2220 83DOPC C210 2278 0.579 5.192 7.473 -0.5948 0.3937 0.0685 83DOPC H10R 2279 0.630 5.231 7.383 2.7136 -0.9734 1.1800 83DOPC C211 2280 0.473 5.087 7.432 -0.2636 0.0337 0.7583 83DOPC H11R 2281 0.383 5.095 7.497 -1.6988 2.0938 -1.3136 83DOPC H11S 2282 0.535 4.996 7.448 1.4632 1.1456 0.6994 83DOPC C212 2283 0.430 5.115 7.291 0.4058 -0.2979 0.0945 83DOPC H12R 2284 0.376 5.021 7.266 -0.5675 -0.1567 1.5338 83DOPC H12S 2285 0.511 5.122 7.216 -0.2266 -0.2893 -0.5942 83DOPC C213 2286 0.328 5.234 7.275 -0.9677 0.8339 -0.0557 83DOPC H13R 2287 0.379 5.325 7.313 0.4573 -0.0618 0.2558 83DOPC H13S 2288 0.246 5.217 7.347 -0.0886 0.0212 0.7835 83DOPC C214 2289 0.265 5.255 7.137 -0.3763 -0.2048 -0.0064 83DOPC H14R 2290 0.221 5.161 7.097 -0.5859 0.6075 -1.7934 83DOPC H14S 2291 0.341 5.282 7.059 -0.1048 1.2774 0.7337 83DOPC C215 2292 0.154 5.362 7.133 -0.3844 -0.9947 -0.4746 83DOPC H15R 2293 0.147 5.371 7.022 2.6901 0.7930 -0.6385 83DOPC H15S 2294 0.186 5.459 7.175 -0.8496 -0.4744 -1.2787 83DOPC C216 2295 0.015 5.313 7.181 0.3440 0.3620 0.1928 83DOPC H16R 2296 0.015 5.306 7.292 1.3512 1.7601 0.3080 83DOPC H16S 2297 -0.010 5.214 7.138 -0.1783 -0.0488 1.3839 83DOPC C217 2298 11.787 5.401 7.135 -0.2165 -0.3878 0.6975 83DOPC H17R 2299 11.771 5.485 7.205 -5.5547 0.3470 -0.9707 83DOPC H17S 2300 11.693 5.340 7.133 -1.4322 1.4337 -0.7635 83DOPC C218 2301 11.803 5.460 6.990 0.3462 -0.1827 0.2139 83DOPC H18R 2302 11.887 5.532 7.002 0.1719 -0.2539 2.4236 83DOPC H18S 2303 11.712 5.518 6.967 -0.2368 -1.4171 -0.6656 83DOPC H18T 2304 11.822 5.385 6.910 -0.2790 0.5614 -0.6437 83DOPC C33 2305 11.830 4.907 7.924 -0.2035 0.3225 -0.1329 83DOPC H3X 2306 11.937 4.892 7.947 0.2539 0.8876 -1.7176 83DOPC H3Y 2307 11.806 5.010 7.956 -2.9082 -0.1193 -0.5057 83DOPC C34 2308 11.803 4.911 7.773 -0.1084 -0.0106 -0.6578 83DOPC H4X 2309 11.695 4.924 7.752 -0.3598 -0.0583 0.5239 83DOPC H4Y 2310 11.857 4.824 7.731 1.8090 -0.5908 2.6452 83DOPC C35 2311 -0.009 5.024 7.707 -0.2302 0.1866 -0.1282 83DOPC H5X 2312 0.097 5.010 7.734 -0.5431 1.0221 1.7180 83DOPC H5Y 2313 -0.047 5.121 7.746 0.3227 1.4985 -2.6247 83DOPC C36 2314 11.860 5.023 7.559 0.5118 0.1289 -0.8450 83DOPC H6X 2315 11.753 5.007 7.536 -0.5540 4.4157 0.2690 83DOPC H6Y 2316 11.902 5.120 7.525 -1.2800 1.6916 1.1610 83DOPC C37 2317 0.042 4.923 7.471 0.1719 0.6298 -0.2218 83DOPC H7X 2318 0.144 4.966 7.483 0.0222 1.5530 -2.0315 83DOPC H7Y 2319 0.052 4.819 7.509 -2.4961 0.4571 0.2226 83DOPC C38 2320 11.889 4.921 7.321 -0.8365 -0.3243 0.2063 83DOPC H8X 2321 11.892 5.022 7.275 -1.2931 -0.9123 -1.1791 83DOPC H8Y 2322 11.786 4.879 7.315 -1.2496 0.1134 2.9700 83DOPC C39 2323 0.086 4.828 7.239 0.3688 0.8693 0.3620 83DOPC H9X 2324 0.143 4.760 7.304 -2.1753 0.4460 2.2795 83DOPC C310 2325 0.087 4.821 7.104 0.4891 -0.2161 -0.4924 83DOPC H10X 2326 0.139 4.731 7.068 -1.4505 -2.7411 2.4813 83DOPC C311 2327 11.914 4.907 7.003 0.5130 -0.4848 -0.1263 83DOPC H11X 2328 11.860 4.993 7.048 0.5351 -0.2732 -0.5058 83DOPC H11Y 2329 11.835 4.845 6.955 0.2874 -0.1446 -0.2027 83DOPC C312 2330 0.119 4.957 6.892 0.0152 -0.1492 -0.2976 83DOPC H12X 2331 0.142 4.871 6.825 0.1502 1.6826 -2.7663 83DOPC H12Y 2332 0.215 4.994 6.933 -1.0284 1.2938 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83DOPC H18Y 2350 0.233 5.084 6.210 -1.7033 1.5578 1.1034 83DOPC H18Z 2351 0.254 4.913 6.193 -1.8146 2.0320 -1.9849 84DOPC N 2352 8.023 4.674 8.868 -0.4524 -0.0858 0.3826 84DOPC C12 2353 8.132 4.712 8.772 0.4158 -0.0060 0.4411 84DOPC H12A 2354 8.225 4.702 8.825 0.6412 -1.6559 -0.2161 84DOPC H12B 2355 8.126 4.817 8.750 0.2513 -0.2327 -0.6214 84DOPC C13 2356 8.043 4.529 8.901 -0.3542 -0.6469 0.2608 84DOPC H13A 2357 8.045 4.471 8.809 -0.2368 0.1273 -0.2354 84DOPC H13B 2358 8.142 4.525 8.945 -0.5799 -1.9205 0.6922 84DOPC H13C 2359 7.976 4.484 8.972 1.2410 -1.9988 1.0069 84DOPC C14 2360 7.891 4.689 8.800 -0.5131 0.5722 -1.0445 84DOPC H14A 2361 7.873 4.789 8.764 -0.4195 1.1751 0.5147 84DOPC H14B 2362 7.879 4.623 8.716 -0.4708 -0.0852 -0.5460 84DOPC H14C 2363 7.808 4.682 8.869 -0.5220 0.6171 -1.0510 84DOPC C15 2364 8.032 4.756 8.992 -0.3082 -0.1744 0.6138 84DOPC H15A 2365 8.130 4.761 9.038 1.3726 0.2971 -2.6356 84DOPC H15B 2366 7.960 4.713 9.060 -1.2619 0.3326 -0.0525 84DOPC H15C 2367 7.998 4.857 8.972 -2.2945 -1.0788 -0.8814 84DOPC C11 2368 8.149 4.634 8.639 0.3857 -0.1874 -0.1772 84DOPC H11A 2369 8.050 4.624 8.590 -0.8125 1.1763 1.7981 84DOPC H11B 2370 8.218 4.691 8.574 -1.3293 -0.7292 -2.5873 84DOPC P 2371 8.351 4.474 8.659 -0.0362 -0.1826 -0.1041 84DOPC O13 2372 8.377 4.331 8.691 -0.3797 -0.3015 0.1587 84DOPC O14 2373 8.414 4.568 8.752 -0.4475 -0.2937 0.9358 84DOPC O12 2374 8.197 4.500 8.662 -0.4357 -0.5686 -0.8606 84DOPC O11 2375 8.387 4.519 8.519 -0.0317 -0.2000 -0.5285 84DOPC C1 2376 8.406 4.433 8.404 0.3229 0.8133 -0.9697 84DOPC HA 2377 8.353 4.336 8.416 -1.0045 1.6124 -0.0747 84DOPC HB 2378 8.516 4.420 8.395 0.5124 0.2517 1.3969 84DOPC C2 2379 8.350 4.494 8.277 0.6624 0.3067 -0.1747 84DOPC HS 2380 8.398 4.448 8.187 -0.8346 1.4150 -1.6050 84DOPC O21 2381 8.362 4.633 8.258 -0.3538 -0.0954 0.4612 84DOPC C21 2382 8.481 4.690 8.262 1.1482 -0.1886 -0.3924 84DOPC O22 2383 8.583 4.642 8.301 0.1087 -0.0002 -0.0067 84DOPC C22 2384 8.477 4.829 8.207 -0.1513 -0.3724 0.3419 84DOPC H2R 2385 8.512 4.888 8.295 2.7763 0.1189 -1.0537 84DOPC H2S 2386 8.373 4.856 8.179 -0.1116 0.8469 1.2510 84DOPC C3 2387 8.192 4.461 8.275 0.6526 0.6431 -0.2878 84DOPC HX 2388 8.168 4.514 8.369 1.7630 -0.9439 0.9519 84DOPC HY 2389 8.183 4.351 8.293 1.9315 0.5878 0.1663 84DOPC O31 2390 8.118 4.494 8.152 0.1508 -0.0447 0.0695 84DOPC C31 2391 8.053 4.612 8.162 -0.4834 -0.0601 0.1465 84DOPC O32 2392 8.054 4.671 8.268 0.5340 -0.1477 0.6326 84DOPC C32 2393 7.990 4.656 8.040 0.5862 -0.6018 0.0986 84DOPC H2X 2394 7.995 4.765 8.020 -1.0239 -0.8597 -2.1949 84DOPC H2Y 2395 8.050 4.610 7.958 1.2154 1.3536 -0.5830 84DOPC C23 2396 8.577 4.841 8.084 0.5696 0.5519 -0.8177 84DOPC H3R 2397 8.665 4.775 8.096 -0.1137 -1.0200 -3.5910 84DOPC H3S 2398 8.620 4.943 8.094 -0.1094 0.8512 -0.8312 84DOPC C24 2399 8.514 4.817 7.941 0.8487 -0.6439 -0.4223 84DOPC H4R 2400 8.585 4.859 7.867 -0.8899 -2.1979 -3.1765 84DOPC H4S 2401 8.418 4.873 7.933 0.1673 -1.3665 1.8935 84DOPC C25 2402 8.498 4.666 7.907 0.3647 -0.1488 -0.3411 84DOPC H5R 2403 8.458 4.612 7.995 0.2098 -0.3936 -0.5608 84DOPC H5S 2404 8.601 4.624 7.898 0.5904 0.4574 -0.6761 84DOPC C26 2405 8.423 4.637 7.780 -0.0504 -0.6239 0.2092 84DOPC H6R 2406 8.433 4.529 7.756 0.5831 -0.9206 1.7148 84DOPC H6S 2407 8.457 4.697 7.693 -0.0634 0.7880 1.1358 84DOPC C27 2408 8.276 4.668 7.804 -0.0868 0.2733 0.2085 84DOPC H7R 2409 8.263 4.759 7.866 -2.5562 1.8246 -2.3406 84DOPC H7S 2410 8.223 4.584 7.854 -0.9231 0.1059 -0.9264 84DOPC C28 2411 8.198 4.697 7.669 -0.3066 -0.0999 0.2993 84DOPC H8R 2412 8.187 4.600 7.615 0.2772 -0.8348 1.4509 84DOPC H8S 2413 8.266 4.759 7.607 0.1191 -0.5407 0.3146 84DOPC C29 2414 8.060 4.766 7.679 0.0554 0.5204 -0.0128 84DOPC H9R 2415 7.973 4.700 7.690 -0.5588 0.6631 -3.0366 84DOPC C210 2416 8.027 4.898 7.679 0.1913 -0.1992 1.1592 84DOPC H10R 2417 7.921 4.926 7.685 -0.3849 -1.2630 -2.0133 84DOPC C211 2418 8.131 5.004 7.666 0.1414 -0.3221 0.3710 84DOPC H11R 2419 8.231 4.977 7.627 0.7142 -0.7492 2.0504 84DOPC H11S 2420 8.159 5.037 7.768 -0.4123 -0.8996 0.7168 84DOPC C212 2421 8.075 5.124 7.589 0.7075 0.3927 -0.3426 84DOPC H12R 2422 8.146 5.209 7.592 -0.1991 1.1674 -0.1157 84DOPC H12S 2423 7.986 5.152 7.650 0.2068 -2.6571 0.4558 84DOPC C213 2424 8.039 5.095 7.439 -0.2114 -0.4710 -0.2192 84DOPC H13R 2425 7.945 5.036 7.446 -0.5231 0.0169 -0.2693 84DOPC H13S 2426 8.121 5.035 7.396 -2.4124 -2.1863 -2.2895 84DOPC C214 2427 8.014 5.224 7.360 0.0630 -0.5671 0.5618 84DOPC H14R 2428 8.117 5.263 7.350 -0.1857 0.6233 2.2107 84DOPC H14S 2429 7.959 5.299 7.421 2.6273 0.2737 2.0124 84DOPC C215 2430 7.965 5.207 7.218 -0.3848 -0.2084 0.9796 84DOPC H15R 2431 8.025 5.130 7.166 1.7363 1.6436 0.5686 84DOPC H15S 2432 7.995 5.298 7.163 1.1610 0.1488 2.3560 84DOPC C216 2433 7.808 5.186 7.200 -0.5671 -0.3874 0.6160 84DOPC H16R 2434 7.766 5.259 7.272 1.8136 -0.1782 1.8887 84DOPC H16S 2435 7.778 5.083 7.230 -0.7219 -0.3783 0.4878 84DOPC C217 2436 7.763 5.224 7.061 0.3769 -0.5222 -0.1036 84DOPC H17R 2437 7.809 5.325 7.052 -0.3593 -0.3289 -2.4780 84DOPC H17S 2438 7.653 5.215 7.047 0.6789 -3.0435 -1.5943 84DOPC C218 2439 7.810 5.127 6.949 -1.0639 0.0379 0.5153 84DOPC H18R 2440 7.915 5.150 6.920 -0.9422 -1.8508 -0.7457 84DOPC H18S 2441 7.761 5.135 6.849 -0.6723 -1.0175 0.2261 84DOPC H18T 2442 7.793 5.025 6.989 -1.6790 0.5286 1.5361 84DOPC C33 2443 7.830 4.619 8.041 -0.1972 -0.4877 -0.0606 84DOPC H3X 2444 7.784 4.668 8.129 2.1028 -0.3862 1.1630 84DOPC H3Y 2445 7.830 4.511 8.067 -0.3409 -0.4295 0.1788 84DOPC C34 2446 7.753 4.654 7.915 -0.0377 0.4013 -0.2181 84DOPC H4X 2447 7.798 4.617 7.820 -0.3493 -0.3918 -0.0643 84DOPC H4Y 2448 7.753 4.765 7.904 -0.7182 0.4370 0.1025 84DOPC C35 2449 7.604 4.595 7.919 -0.8143 -0.8131 0.1071 84DOPC H5X 2450 7.543 4.625 8.007 -0.4927 0.5160 -0.0956 84DOPC H5Y 2451 7.613 4.485 7.915 -1.4003 -0.8437 -0.3965 84DOPC C36 2452 7.509 4.629 7.800 -0.5939 -0.0717 -0.4097 84DOPC H6X 2453 7.406 4.625 7.842 -0.3074 0.3131 0.3407 84DOPC H6Y 2454 7.519 4.739 7.784 0.6507 0.5152 3.3180 84DOPC C37 2455 7.526 4.548 7.676 -0.3417 0.0508 0.1410 84DOPC H7X 2456 7.626 4.570 7.632 0.2873 -0.4602 1.2619 84DOPC H7Y 2457 7.525 4.440 7.703 -0.3310 0.4145 1.6627 84DOPC C38 2458 7.411 4.557 7.575 1.1752 -0.2852 -0.5255 84DOPC H8X 2459 7.318 4.527 7.628 1.7585 -0.2929 0.5176 84DOPC H8Y 2460 7.415 4.486 7.490 2.4438 2.0658 -2.5751 84DOPC C39 2461 7.387 4.691 7.514 -0.1141 0.1661 -0.6381 84DOPC H9X 2462 7.286 4.735 7.518 1.1849 3.3420 0.5869 84DOPC C310 2463 7.466 4.765 7.438 0.4361 -0.3949 0.3846 84DOPC H10X 2464 7.423 4.850 7.382 0.7375 -1.0339 -0.8556 84DOPC C311 2465 7.604 4.733 7.397 0.8177 0.0834 0.0447 84DOPC H11X 2466 7.631 4.626 7.413 -0.5147 0.0436 2.4731 84DOPC H11Y 2467 7.681 4.796 7.446 1.3558 1.0842 -1.9757 84DOPC C312 2468 7.619 4.770 7.243 0.1592 -0.3780 0.1376 84DOPC H12X 2469 7.730 4.777 7.240 0.1838 -0.6100 0.5158 84DOPC H12Y 2470 7.575 4.870 7.220 -0.7932 -0.6302 0.7984 84DOPC C313 2471 7.570 4.662 7.135 -0.1676 0.4320 -0.8690 84DOPC H13X 2472 7.625 4.567 7.150 3.3190 2.2099 -1.3094 84DOPC H13Y 2473 7.460 4.651 7.152 -0.0433 1.8671 1.2056 84DOPC C314 2474 7.597 4.703 6.994 0.3398 0.4174 -0.1589 84DOPC H14X 2475 7.525 4.648 6.928 -0.7604 0.6404 0.8165 84DOPC H14Y 2476 7.571 4.811 6.994 0.6082 0.4831 -0.2510 84DOPC C315 2477 7.736 4.682 6.935 0.7221 -0.0889 0.4000 84DOPC H15X 2478 7.756 4.573 6.933 -0.0585 -0.3475 2.9639 84DOPC H15Y 2479 7.806 4.739 7.000 0.3363 -1.8566 2.4578 84DOPC C316 2480 7.735 4.722 6.786 0.3246 -0.4896 -0.1187 84DOPC H16X 2481 7.635 4.695 6.746 -0.5392 0.3365 1.3973 84DOPC H16Y 2482 7.743 4.833 6.785 1.3643 -0.5565 -0.2514 84DOPC C317 2483 7.848 4.644 6.719 0.5733 0.1044 0.0935 84DOPC H17X 2484 7.937 4.647 6.786 -0.3590 0.6011 1.3493 84DOPC H17Y 2485 7.825 4.535 6.716 2.7044 -0.4626 1.7011 84DOPC C318 2486 7.864 4.686 6.566 -0.0224 0.6109 -0.6279 84DOPC H18X 2487 7.932 4.618 6.510 0.2686 0.5127 -0.1655 84DOPC H18Y 2488 7.764 4.679 6.518 -0.0333 0.3739 -0.5704 84DOPC H18Z 2489 7.913 4.785 6.551 1.8981 -0.2702 -0.4761 85DOPC N 2490 3.498 2.406 8.245 -0.5603 0.2593 -0.8260 85DOPC C12 2491 3.474 2.464 8.108 0.9837 -0.7917 0.3493 85DOPC H12A 2492 3.531 2.555 8.096 -0.5633 0.2077 0.4123 85DOPC H12B 2493 3.377 2.511 8.112 0.3533 -2.0318 -0.0112 85DOPC C13 2494 3.625 2.329 8.245 0.1316 0.4251 -0.0447 85DOPC H13A 2495 3.710 2.395 8.236 -0.7021 1.4838 -0.3643 85DOPC H13B 2496 3.643 2.296 8.346 -0.9330 0.5415 0.1979 85DOPC H13C 2497 3.629 2.257 8.164 -1.7853 0.5459 -0.2823 85DOPC C14 2498 3.386 2.307 8.270 0.9483 -0.4510 0.3781 85DOPC H14A 2499 3.287 2.344 8.251 0.2850 -2.0488 0.5037 85DOPC H14B 2500 3.409 2.215 8.218 -1.8654 0.3177 -2.5387 85DOPC H14C 2501 3.385 2.275 8.373 -0.9355 1.7040 1.1002 85DOPC C15 2502 3.514 2.508 8.353 0.1572 0.2873 -1.3556 85DOPC H15A 2503 3.593 2.578 8.331 0.1719 1.0278 0.8177 85DOPC H15B 2504 3.537 2.456 8.444 -0.6823 1.2307 -0.5715 85DOPC H15C 2505 3.422 2.565 8.363 0.4348 0.4356 0.9764 85DOPC C11 2506 3.478 2.385 7.977 0.3970 -0.3032 0.1239 85DOPC H11A 2507 3.429 2.286 7.988 1.1632 -0.8542 -1.1434 85DOPC H11B 2508 3.434 2.441 7.891 2.0036 -1.5988 -1.6369 85DOPC P 2509 3.714 2.466 7.901 -0.1985 -0.0166 -0.0912 85DOPC O13 2510 3.830 2.399 7.840 0.1513 0.5157 -0.1389 85DOPC O14 2511 3.737 2.552 8.020 -0.3918 0.6586 0.5071 85DOPC O12 2512 3.611 2.353 7.940 -0.4960 -0.2168 -0.2634 85DOPC O11 2513 3.631 2.549 7.790 -0.2013 -0.0527 -0.1358 85DOPC C1 2514 3.585 2.466 7.683 -0.2474 0.8514 0.0395 85DOPC HA 2515 3.477 2.490 7.679 -0.3372 0.3530 -0.9322 85DOPC HB 2516 3.596 2.357 7.699 1.7854 0.5941 -2.4025 85DOPC C2 2517 3.643 2.494 7.541 -0.1921 -0.3495 0.6429 85DOPC HS 2518 3.576 2.445 7.468 -0.6010 -0.4810 1.1016 85DOPC O21 2519 3.780 2.465 7.529 0.1144 -0.5972 -0.7082 85DOPC C21 2520 3.815 2.333 7.525 0.2155 -0.2707 0.2274 85DOPC O22 2521 3.736 2.241 7.517 -0.2620 0.1232 -0.5525 85DOPC C22 2522 3.958 2.316 7.562 0.5041 0.1693 -0.2185 85DOPC H2R 2523 3.952 2.236 7.639 0.8386 1.2359 0.9517 85DOPC H2S 2524 3.997 2.407 7.612 1.1992 0.0937 -0.6052 85DOPC C3 2525 3.632 2.649 7.514 -0.3689 1.3084 -0.1718 85DOPC HX 2526 3.676 2.703 7.601 -0.2973 -0.4248 0.9220 85DOPC HY 2527 3.525 2.676 7.521 -0.8781 -0.9091 2.2025 85DOPC O31 2528 3.693 2.688 7.388 0.6006 0.1317 -0.5296 85DOPC C31 2529 3.815 2.738 7.393 -0.3383 0.4460 1.1424 85DOPC O32 2530 3.875 2.775 7.492 0.0849 -0.3528 -0.1043 85DOPC C32 2531 3.864 2.763 7.245 0.1291 -0.4844 -0.1337 85DOPC H2X 2532 3.873 2.664 7.195 1.3684 -0.7738 0.6109 85DOPC H2Y 2533 3.788 2.824 7.191 -1.2513 -2.2677 -0.3015 85DOPC C23 2534 4.052 2.266 7.454 0.4040 1.2725 0.3418 85DOPC H3R 2535 4.152 2.264 7.503 1.4743 1.1658 -1.7194 85DOPC H3S 2536 4.052 2.328 7.361 -0.6995 1.0242 0.1620 85DOPC C24 2537 4.022 2.121 7.406 0.6397 1.2037 0.4944 85DOPC H4R 2538 3.948 2.135 7.324 0.5018 1.5719 0.6793 85DOPC H4S 2539 3.977 2.055 7.483 1.9280 -1.8460 -1.2211 85DOPC C25 2540 4.138 2.041 7.347 -1.0571 -0.2079 0.2898 85DOPC H5R 2541 4.113 1.932 7.342 -2.4077 -0.1261 3.0933 85DOPC H5S 2542 4.219 2.057 7.421 0.4723 -0.9511 -1.1557 85DOPC C26 2543 4.197 2.081 7.209 0.5749 0.0073 0.6872 85DOPC H6R 2544 4.294 2.029 7.192 0.7623 -0.2673 2.3798 85DOPC H6S 2545 4.228 2.185 7.230 0.6642 -0.0313 0.7515 85DOPC C27 2546 4.109 2.058 7.086 0.0492 0.7450 0.3452 85DOPC H7R 2547 4.008 2.104 7.093 -0.2065 0.3965 -0.8641 85DOPC H7S 2548 4.099 1.948 7.076 -0.5884 0.5889 2.2457 85DOPC C28 2549 4.169 2.119 6.959 0.7709 0.1928 0.1446 85DOPC H8R 2550 4.190 2.226 6.981 -0.1855 0.9879 -2.4819 85DOPC H8S 2551 4.088 2.107 6.883 0.7963 -2.2419 0.4058 85DOPC C29 2552 4.295 2.045 6.915 -0.0418 -0.4147 0.5493 85DOPC H9R 2553 4.387 2.054 6.975 -0.3028 -0.1245 0.9149 85DOPC C210 2554 4.310 1.977 6.800 -0.0512 -0.6760 -0.3519 85DOPC H10R 2555 4.407 1.928 6.786 1.5206 1.0377 3.1328 85DOPC C211 2556 4.209 1.957 6.689 -0.2547 -0.0766 0.5255 85DOPC H11R 2557 4.110 2.004 6.706 -0.6915 -0.1702 -1.4648 85DOPC H11S 2558 4.196 1.847 6.679 -1.5053 0.1844 -1.1051 85DOPC C212 2559 4.262 2.031 6.556 -0.1606 1.1439 0.4203 85DOPC H12R 2560 4.364 1.992 6.535 -1.6290 -1.6161 -2.3955 85DOPC H12S 2561 4.270 2.142 6.563 -0.4507 1.1880 0.0555 85DOPC C213 2562 4.187 1.988 6.425 0.2791 0.3243 -0.4845 85DOPC H13R 2563 4.080 2.018 6.434 0.3145 0.9979 -1.9308 85DOPC H13S 2564 4.190 1.877 6.430 3.0035 0.3998 1.0028 85DOPC C214 2565 4.258 2.026 6.295 -0.2283 -0.5676 0.7108 85DOPC H14R 2566 4.329 1.946 6.266 1.0220 0.6296 0.3351 85DOPC H14S 2567 4.322 2.117 6.303 -0.1885 -0.4214 -0.9726 85DOPC C215 2568 4.152 2.053 6.182 0.3933 0.6930 -0.3220 85DOPC H15R 2569 4.066 2.116 6.212 0.4841 -0.3228 2.3033 85DOPC H15S 2570 4.108 1.959 6.140 1.5207 -0.7366 1.5383 85DOPC C216 2571 4.209 2.113 6.053 -0.5786 0.0557 -0.1576 85DOPC H16R 2572 4.289 2.047 6.013 0.5316 0.5330 1.1733 85DOPC H16S 2573 4.267 2.207 6.068 2.9904 -1.3346 -3.4158 85DOPC C217 2574 4.096 2.127 5.948 -0.3963 0.7097 -0.3661 85DOPC H17R 2575 4.020 2.206 5.962 -0.0547 1.5968 -3.0912 85DOPC H17S 2576 4.044 2.029 5.945 -0.9057 0.8862 1.5183 85DOPC C218 2577 4.146 2.145 5.803 -0.3481 0.9185 0.2577 85DOPC H18R 2578 4.239 2.085 5.798 -0.6652 0.5021 -1.0933 85DOPC H18S 2579 4.169 2.252 5.782 -0.8056 0.8147 -0.8662 85DOPC H18T 2580 4.066 2.115 5.732 0.4059 1.4124 -0.8314 85DOPC C33 2581 4.004 2.837 7.234 -0.0143 -0.2830 0.8371 85DOPC H3X 2582 4.008 2.917 7.312 1.8055 3.3780 -2.6845 85DOPC H3Y 2583 4.000 2.896 7.140 -2.3357 0.0383 1.0670 85DOPC C34 2584 4.117 2.732 7.251 -0.4155 0.1061 -0.2258 85DOPC H4X 2585 4.103 2.698 7.355 -0.3602 -1.4862 -0.7163 85DOPC H4Y 2586 4.214 2.786 7.252 -0.7147 0.6788 1.4591 85DOPC C35 2587 4.116 2.605 7.162 -0.5050 -0.1601 -0.3181 85DOPC H5X 2588 4.030 2.547 7.202 -0.7439 0.3503 -0.0703 85DOPC H5Y 2589 4.208 2.552 7.194 0.8558 3.7652 3.2313 85DOPC C36 2590 4.091 2.615 7.021 0.3393 -0.1388 -0.4977 85DOPC H6X 2591 3.986 2.649 7.009 -0.2313 -0.9891 1.6055 85DOPC H6Y 2592 4.148 2.700 6.978 -1.0106 1.4126 0.6830 85DOPC C37 2593 4.130 2.483 6.945 0.4601 -0.2006 -1.1360 85DOPC H7X 2594 4.229 2.443 6.977 0.2349 -2.3341 -2.8974 85DOPC H7Y 2595 4.056 2.404 6.968 -0.1467 0.7522 0.3117 85DOPC C38 2596 4.128 2.502 6.790 0.3831 0.2449 -0.5270 85DOPC H8X 2597 4.216 2.567 6.770 1.1231 -0.3949 0.4974 85DOPC H8Y 2598 4.038 2.560 6.762 0.7787 0.9124 -0.4308 85DOPC C39 2599 4.133 2.369 6.716 0.3497 -0.7391 0.2328 85DOPC H9X 2600 4.224 2.312 6.739 -0.0138 -0.6909 1.8763 85DOPC C310 2601 4.030 2.320 6.646 0.2059 -0.1768 -0.4661 85DOPC H10X 2602 4.043 2.222 6.598 -0.5456 0.3145 -1.6958 85DOPC C311 2603 3.892 2.373 6.626 0.2801 0.4541 -0.5000 85DOPC H11X 2604 3.867 2.459 6.691 1.0172 0.5242 -0.2975 85DOPC H11Y 2605 3.816 2.304 6.668 -0.4736 2.1771 1.0942 85DOPC C312 2606 3.851 2.407 6.479 -0.2391 0.5807 0.2371 85DOPC H12X 2607 3.924 2.482 6.441 1.1875 -0.6081 0.5457 85DOPC H12Y 2608 3.746 2.445 6.470 -1.6946 -2.8424 1.0575 85DOPC C313 2609 3.845 2.282 6.380 -0.5359 -0.0229 1.0763 85DOPC H13X 2610 3.799 2.327 6.290 -0.1837 -0.1083 0.8488 85DOPC H13Y 2611 3.948 2.246 6.360 -0.8097 -0.2589 0.0429 85DOPC C314 2612 3.768 2.158 6.439 0.9443 0.1685 -0.3303 85DOPC H14X 2613 3.823 2.119 6.528 -0.6555 0.1878 0.7012 85DOPC H14Y 2614 3.672 2.192 6.484 0.0641 -1.7984 -0.6021 85DOPC C315 2615 3.725 2.044 6.341 -0.6111 -0.0274 -0.6077 85DOPC H15X 2616 3.628 2.005 6.378 -0.7944 0.1806 -0.8720 85DOPC H15Y 2617 3.806 1.968 6.345 -0.8531 -0.2437 2.4731 85DOPC C316 2618 3.709 2.073 6.194 -0.0807 0.2369 0.1677 85DOPC H16X 2619 3.642 2.161 6.187 0.0371 0.2359 -1.4515 85DOPC H16Y 2620 3.807 2.089 6.143 -0.4330 0.6053 -0.4030 85DOPC C317 2621 3.637 1.959 6.124 0.0814 -0.3585 0.3098 85DOPC H17X 2622 3.681 1.864 6.161 -0.6414 -1.2484 -1.0336 85DOPC H17Y 2623 3.531 1.955 6.155 -0.2680 -2.1558 -0.9563 85DOPC C318 2624 3.659 1.965 5.971 -0.3837 -0.0843 -0.3863 85DOPC H18X 2625 3.661 2.064 5.920 1.1007 0.7564 1.2073 85DOPC H18Y 2626 3.767 1.940 5.969 0.1738 1.4148 3.0214 85DOPC H18Z 2627 3.598 1.888 5.919 -0.1843 1.0467 -2.4030 86DOPC N 2628 10.207 4.069 8.435 0.0030 0.7626 -0.3500 86DOPC C12 2629 10.209 4.049 8.289 0.5199 0.0458 0.1469 86DOPC H12A 2630 10.229 4.147 8.248 0.8282 -0.4266 -0.8485 86DOPC H12B 2631 10.113 4.036 8.242 1.2353 -1.8747 -0.8911 86DOPC C13 2632 10.342 4.115 8.469 -0.0156 0.2933 0.7371 86DOPC H13A 2633 10.374 4.204 8.418 0.5025 2.0529 3.8668 86DOPC H13B 2634 10.353 4.145 8.572 -4.5770 1.3110 1.1263 86DOPC H13C 2635 10.408 4.029 8.464 -1.7033 -1.0602 0.7343 86DOPC C14 2636 10.173 3.944 8.506 -0.0819 -0.5493 -0.2397 86DOPC H14A 2637 10.252 3.873 8.488 2.7172 2.4187 -0.5954 86DOPC H14B 2638 10.162 3.967 8.611 -3.9238 -1.4443 -0.3030 86DOPC H14C 2639 10.079 3.909 8.465 -1.1086 2.7176 -0.9609 86DOPC C15 2640 10.102 4.169 8.467 -0.7789 0.5101 -0.0958 86DOPC H15A 2641 10.074 4.159 8.571 0.5372 -1.9856 0.1074 86DOPC H15B 2642 10.018 4.155 8.400 -0.2761 -1.3215 -0.4042 86DOPC H15C 2643 10.146 4.268 8.469 -2.5057 1.3006 1.5361 86DOPC C11 2644 10.309 3.943 8.232 0.9939 -0.1326 -0.2407 86DOPC H11A 2645 10.276 3.846 8.275 1.4634 -0.6780 -1.0815 86DOPC H11B 2646 10.291 3.940 8.122 0.7029 2.7999 -0.3425 86DOPC P 2647 10.556 3.860 8.224 -0.4776 -0.2646 0.1196 86DOPC O13 2648 10.513 3.740 8.300 0.4777 0.3792 -0.2626 86DOPC O14 2649 10.683 3.920 8.270 -0.2671 0.2356 -0.1780 86DOPC O12 2650 10.444 3.974 8.242 0.4477 -1.6513 -0.1468 86DOPC O11 2651 10.556 3.835 8.072 0.7557 0.0840 -0.0210 86DOPC C1 2652 10.572 3.928 7.963 0.3404 -0.4660 -0.4489 86DOPC HA 2653 10.667 3.905 7.910 1.8560 1.8793 1.0332 86DOPC HB 2654 10.592 4.033 7.994 -0.1056 0.0598 -1.8680 86DOPC C2 2655 10.458 3.922 7.860 0.4680 -0.0664 -0.2201 86DOPC HS 2656 10.366 3.954 7.912 -0.2509 -1.7913 -0.3599 86DOPC O21 2657 10.450 3.789 7.815 0.4001 0.1218 0.1577 86DOPC C21 2658 10.325 3.743 7.796 0.1970 0.1909 -0.2148 86DOPC O22 2659 10.223 3.811 7.815 -0.2913 0.1978 0.4775 86DOPC C22 2660 10.315 3.591 7.762 0.6091 -0.2987 0.2293 86DOPC H2R 2661 10.317 3.545 7.863 0.9315 -0.8349 -0.0207 86DOPC H2S 2662 10.406 3.560 7.708 1.6538 0.7138 1.3409 86DOPC C3 2663 10.471 4.024 7.739 -0.7643 0.3116 0.2291 86DOPC HX 2664 10.552 3.980 7.676 -1.5258 2.6003 -2.5277 86DOPC HY 2665 10.487 4.126 7.779 -2.0583 0.3705 0.6474 86DOPC O31 2666 10.358 4.032 7.654 -0.3296 -0.8802 -0.3051 86DOPC C31 2667 10.248 4.082 7.707 0.0425 0.1117 0.6773 86DOPC O32 2668 10.240 4.134 7.815 0.0606 -0.6338 0.9437 86DOPC C32 2669 10.127 4.055 7.612 -0.0912 0.1932 -0.2506 86DOPC H2X 2670 10.159 4.013 7.514 -1.6858 0.5452 -0.9559 86DOPC H2Y 2671 10.062 3.986 7.669 -1.0321 0.0325 -1.4787 86DOPC C23 2672 10.177 3.561 7.690 0.0160 -0.3721 0.1103 86DOPC H3R 2673 10.113 3.651 7.677 0.1414 -0.1445 0.9835 86DOPC H3S 2674 10.122 3.486 7.750 -2.7133 1.2909 -0.1703 86DOPC C24 2675 10.202 3.505 7.553 0.0761 -0.6461 -0.5436 86DOPC H4R 2676 10.286 3.434 7.570 0.5941 0.4843 2.1001 86DOPC H4S 2677 10.227 3.593 7.489 -3.1576 2.9321 2.6361 86DOPC C25 2678 10.085 3.414 7.508 -0.1047 0.1764 -0.5748 86DOPC H5R 2679 10.028 3.492 7.452 -0.6865 0.2196 0.0704 86DOPC H5S 2680 10.026 3.381 7.595 0.4226 -0.8698 -0.5983 86DOPC C26 2681 10.147 3.294 7.423 0.1840 0.0277 -0.2585 86DOPC H6R 2682 10.213 3.227 7.482 -0.0818 -0.9763 -1.0845 86DOPC H6S 2683 10.209 3.338 7.341 0.9905 -1.3206 -0.3987 86DOPC C27 2684 10.033 3.207 7.361 -0.5694 -0.0326 -0.3516 86DOPC H7R 2685 9.970 3.159 7.439 -0.1824 0.3670 0.2139 86DOPC H7S 2686 10.078 3.128 7.297 -2.2749 0.4778 -2.3034 86DOPC C28 2687 9.936 3.292 7.268 0.0248 -0.6561 -0.2303 86DOPC H8R 2688 10.009 3.348 7.205 2.1741 -1.7802 1.1665 86DOPC H8S 2689 9.888 3.376 7.322 1.0613 -0.6366 0.6898 86DOPC C29 2690 9.842 3.205 7.185 0.6503 -0.4531 -0.4328 86DOPC H9R 2691 9.792 3.124 7.240 -0.6460 0.5752 -0.0265 86DOPC C210 2692 9.807 3.247 7.060 0.1143 0.3560 0.3346 86DOPC H10R 2693 9.746 3.185 6.993 2.2007 -2.4683 0.8709 86DOPC C211 2694 9.874 3.357 6.982 0.4856 0.4473 -0.5699 86DOPC H11R 2695 9.913 3.436 7.049 2.7904 -0.1301 -1.1263 86DOPC H11S 2696 9.802 3.408 6.914 -2.0384 -0.2802 1.4076 86DOPC C212 2697 9.998 3.295 6.915 -0.5118 -0.1227 0.3502 86DOPC H12R 2698 9.977 3.212 6.844 -0.4117 0.0054 0.1715 86DOPC H12S 2699 10.075 3.257 6.985 -0.2381 2.3932 1.5147 86DOPC C213 2700 10.075 3.403 6.831 0.5211 -0.1518 0.2530 86DOPC H13R 2701 10.097 3.498 6.885 0.8542 1.8696 -3.1759 86DOPC H13S 2702 10.006 3.448 6.757 -0.0293 -1.8880 -0.3479 86DOPC C214 2703 10.206 3.344 6.780 0.3850 -0.0952 -0.0428 86DOPC H14R 2704 10.193 3.242 6.738 0.2930 -0.1676 0.1631 86DOPC H14S 2705 10.278 3.339 6.865 -0.3600 1.3126 0.7056 86DOPC C215 2706 10.279 3.429 6.672 -0.0670 0.3022 0.1530 86DOPC H15R 2707 10.205 3.443 6.590 -2.2268 0.6275 2.0391 86DOPC H15S 2708 10.354 3.360 6.628 0.0026 -0.9253 2.0796 86DOPC C216 2709 10.358 3.561 6.703 -0.8735 0.5872 -0.5084 86DOPC H16R 2710 10.414 3.586 6.610 0.3989 0.7673 0.2790 86DOPC H16S 2711 10.433 3.530 6.779 -1.5698 0.9143 0.3231 86DOPC C217 2712 10.273 3.676 6.756 -0.8425 -0.5243 -0.3628 86DOPC H17R 2713 10.234 3.659 6.858 -0.6670 2.1630 0.2371 86DOPC H17S 2714 10.196 3.705 6.682 0.0721 1.2892 -0.6637 86DOPC C218 2715 10.369 3.798 6.783 -0.1605 0.1104 -0.2185 86DOPC H18R 2716 10.325 3.871 6.854 -1.9231 -0.1236 -1.0257 86DOPC 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0.6433 0.4184 -0.5838 86DOPC H8X 2735 10.137 4.651 7.469 0.4525 1.1485 -1.3543 86DOPC H8Y 2736 10.136 4.749 7.604 2.4044 -1.3701 -1.0843 86DOPC C39 2737 9.980 4.806 7.472 0.0601 -0.0922 -0.0525 86DOPC H9X 2738 9.940 4.891 7.529 0.1233 -1.3844 2.0191 86DOPC C310 2739 9.921 4.789 7.353 0.1521 0.2160 0.1394 86DOPC H10X 2740 9.854 4.870 7.321 0.5536 0.9352 1.0373 86DOPC C311 2741 9.921 4.668 7.259 -0.3121 -0.3853 0.2487 86DOPC H11X 2742 9.833 4.602 7.271 1.1218 -3.2549 -3.2583 86DOPC H11Y 2743 10.005 4.597 7.277 -0.5465 -0.1546 2.7232 86DOPC C312 2744 9.911 4.707 7.109 0.2432 -0.1873 0.0334 86DOPC H12X 2745 9.827 4.779 7.096 0.3401 0.1238 1.0368 86DOPC H12Y 2746 9.893 4.618 7.046 -2.1240 -0.0262 0.4101 86DOPC C313 2747 10.042 4.769 7.046 0.7513 0.2437 -0.2776 86DOPC H13X 2748 10.044 4.873 7.085 -2.4661 1.0152 -1.7851 86DOPC H13Y 2749 10.138 4.729 7.084 0.8147 -0.3819 -1.0641 86DOPC C314 2750 10.038 4.798 6.890 0.0161 1.0784 -0.4410 86DOPC H14X 2751 9.945 4.854 6.866 -0.9637 -1.1277 -2.1434 86DOPC H14Y 2752 10.128 4.853 6.856 1.1125 -1.4758 -2.0298 86DOPC C315 2753 10.035 4.663 6.805 -0.1287 0.9399 0.1305 86DOPC H15X 2754 9.944 4.605 6.832 0.7778 -0.2057 0.8324 86DOPC H15Y 2755 10.133 4.615 6.826 -0.6142 0.4686 1.4030 86DOPC C316 2756 10.032 4.694 6.654 0.0008 -0.2722 -0.2982 86DOPC H16X 2757 9.941 4.746 6.619 -0.3694 -2.2177 -2.3878 86DOPC H16Y 2758 10.121 4.757 6.633 0.6215 -0.9964 0.1005 86DOPC C317 2759 10.027 4.564 6.577 0.2288 0.3641 0.6466 86DOPC H17X 2760 10.048 4.590 6.471 0.3260 -0.2568 0.5123 86DOPC H17Y 2761 10.112 4.497 6.601 0.3823 -0.4914 -1.9526 86DOPC C318 2762 9.896 4.480 6.575 -0.4055 -0.3353 -0.0632 86DOPC H18X 2763 9.813 4.553 6.592 -0.9116 -1.0136 0.4723 86DOPC H18Y 2764 9.890 4.428 6.477 2.4418 -0.7952 -0.0630 86DOPC H18Z 2765 9.920 4.409 6.657 0.1458 0.0858 0.1429 87DOPC N 2766 7.373 4.144 8.712 -0.5348 0.1887 0.6940 87DOPC C12 2767 7.247 4.077 8.647 -0.7912 -0.2500 0.0337 87DOPC H12A 2768 7.201 4.152 8.584 0.9159 0.6291 -0.2425 87DOPC H12B 2769 7.186 4.045 8.731 -0.5879 0.8749 0.6457 87DOPC C13 2770 7.483 4.186 8.611 0.9816 0.4784 0.4606 87DOPC H13A 2771 7.442 4.246 8.531 0.6714 -0.0072 0.2473 87DOPC H13B 2772 7.565 4.238 8.657 2.9556 -1.8145 -0.2670 87DOPC H13C 2773 7.518 4.100 8.555 -0.0345 1.7032 -2.2736 87DOPC C14 2774 7.436 4.042 8.805 0.6012 1.0998 -0.6436 87DOPC H14A 2775 7.505 4.092 8.870 2.0466 -0.0399 -1.2498 87DOPC H14B 2776 7.358 4.001 8.867 0.7326 1.0637 -0.5029 87DOPC H14C 2777 7.487 3.964 8.751 1.8763 1.2846 0.2557 87DOPC C15 2778 7.326 4.272 8.787 -0.3988 0.6884 0.3749 87DOPC H15A 2779 7.249 4.328 8.736 -2.0558 -2.9219 -1.4891 87DOPC H15B 2780 7.412 4.331 8.813 0.7443 -1.0232 0.6990 87DOPC H15C 2781 7.276 4.242 8.878 -1.3806 0.7420 -0.1401 87DOPC C11 2782 7.275 3.953 8.562 0.2689 -0.1789 0.0963 87DOPC H11A 2783 7.185 3.918 8.508 0.2822 -2.4303 1.4135 87DOPC H11B 2784 7.338 3.997 8.481 -1.3494 0.3357 -0.9325 87DOPC P 2785 7.231 3.730 8.679 -0.1574 -0.2181 0.1850 87DOPC O13 2786 7.113 3.788 8.744 0.2048 0.0644 -0.1700 87DOPC O14 2787 7.302 3.631 8.759 0.2945 0.0046 0.0237 87DOPC O12 2788 7.331 3.848 8.641 0.4085 0.0763 0.8546 87DOPC O11 2789 7.188 3.662 8.543 0.1546 0.3986 -0.4969 87DOPC C1 2790 7.293 3.591 8.465 0.2642 -0.6289 -0.4789 87DOPC HA 2791 7.254 3.490 8.441 -1.1700 -0.2588 0.1849 87DOPC HB 2792 7.388 3.586 8.523 -0.7914 -0.2670 1.3582 87DOPC C2 2793 7.334 3.664 8.330 0.2726 -0.3445 -0.5858 87DOPC HS 2794 7.428 3.721 8.344 -0.2079 0.5604 -0.9396 87DOPC O21 2795 7.223 3.752 8.294 0.2661 -0.1195 -0.4175 87DOPC C21 2796 7.254 3.855 8.213 0.9322 -0.0150 0.4636 87DOPC O22 2797 7.367 3.886 8.184 0.6653 0.1162 -0.0536 87DOPC C22 2798 7.131 3.909 8.144 0.1477 0.1907 -0.7673 87DOPC H2R 2799 7.159 3.989 8.071 1.1624 2.0349 1.5072 87DOPC H2S 2800 7.062 3.947 8.222 -1.7827 0.1777 -2.3929 87DOPC C3 2801 7.358 3.560 8.221 0.2116 0.0837 -0.2841 87DOPC HX 2802 7.261 3.508 8.206 -0.6850 0.8175 2.4970 87DOPC HY 2803 7.433 3.482 8.246 0.1401 0.5544 1.4834 87DOPC O31 2804 7.396 3.625 8.100 0.0407 0.0715 0.4319 87DOPC C31 2805 7.524 3.650 8.076 0.2030 0.2526 0.7482 87DOPC O32 2806 7.620 3.623 8.145 0.4172 0.6248 0.1382 87DOPC C32 2807 7.541 3.725 7.939 0.9465 -0.6315 -0.1562 87DOPC H2X 2808 7.516 3.652 7.859 0.4991 -0.3947 -0.2379 87DOPC H2Y 2809 7.465 3.807 7.941 0.3582 -1.1742 0.1410 87DOPC C23 2810 7.039 3.812 8.064 0.0783 -0.0964 -0.1435 87DOPC H3R 2811 6.952 3.869 8.024 0.0563 -0.7079 -1.0005 87DOPC H3S 2812 6.989 3.740 8.132 -1.5435 -0.6030 -1.8016 87DOPC C24 2813 7.101 3.745 7.945 -0.2790 0.5202 -0.1009 87DOPC H4R 2814 7.033 3.664 7.912 0.3753 0.1751 -0.6321 87DOPC H4S 2815 7.192 3.690 7.977 -0.0121 -0.6096 -2.5285 87DOPC C25 2816 7.146 3.837 7.839 -0.4718 -0.3897 1.2504 87DOPC H5R 2817 7.238 3.892 7.868 -0.3264 -0.3267 0.6758 87DOPC H5S 2818 7.062 3.908 7.822 -1.1962 -0.7873 2.9729 87DOPC C26 2819 7.186 3.756 7.713 -0.1830 -0.0144 0.5327 87DOPC H6R 2820 7.256 3.673 7.736 -0.4991 -0.3419 0.3167 87DOPC H6S 2821 7.250 3.825 7.654 -0.9077 0.0851 -0.1520 87DOPC C27 2822 7.061 3.718 7.620 -0.1830 -0.0042 -0.2648 87DOPC H7R 2823 7.008 3.813 7.602 0.9628 1.0658 1.6041 87DOPC H7S 2824 6.979 3.652 7.655 0.8664 -1.4398 -0.4030 87DOPC C28 2825 7.113 3.649 7.486 -0.7603 -0.2359 -0.8278 87DOPC H8R 2826 7.016 3.611 7.448 -1.0267 0.1863 -0.5765 87DOPC H8S 2827 7.176 3.564 7.519 -0.2471 1.1278 1.9805 87DOPC C29 2828 7.176 3.748 7.391 0.9434 0.0563 -0.5646 87DOPC H9R 2829 7.216 3.841 7.436 0.1860 1.3382 -2.4080 87DOPC C210 2830 7.141 3.762 7.258 -0.3225 0.2301 0.1275 87DOPC H10R 2831 7.162 3.859 7.212 -2.1859 -0.4982 -2.4609 87DOPC C211 2832 7.058 3.664 7.174 0.2769 0.2925 0.3266 87DOPC H11R 2833 6.974 3.721 7.129 1.0793 2.4446 1.4017 87DOPC H11S 2834 7.015 3.583 7.236 2.8622 -0.8853 0.7001 87DOPC C212 2835 7.141 3.605 7.061 0.4313 -0.6979 0.1821 87DOPC H12R 2836 7.185 3.679 6.990 2.8049 -1.0783 1.1809 87DOPC H12S 2837 7.072 3.535 7.008 -0.1820 0.5710 -0.7463 87DOPC C213 2838 7.258 3.512 7.106 0.4541 -0.6605 -0.1431 87DOPC H13R 2839 7.319 3.570 7.179 0.0556 -1.3585 0.7650 87DOPC H13S 2840 7.320 3.479 7.020 1.3570 -1.2271 0.7080 87DOPC C214 2841 7.219 3.373 7.168 -0.6188 0.1093 0.7092 87DOPC H14R 2842 7.126 3.335 7.120 -1.1607 1.3363 0.7365 87DOPC H14S 2843 7.196 3.383 7.276 0.8741 0.2524 1.0382 87DOPC C215 2844 7.335 3.270 7.141 0.6407 -0.4780 -0.6659 87DOPC H15R 2845 7.428 3.318 7.178 1.2813 -0.7176 -1.9240 87DOPC H15S 2846 7.358 3.245 7.036 2.4614 2.2201 -1.0352 87DOPC C216 2847 7.306 3.138 7.210 0.9655 0.1751 0.3338 87DOPC H16R 2848 7.211 3.099 7.169 -0.0397 0.2388 2.4784 87DOPC H16S 2849 7.267 3.162 7.311 0.7602 0.5616 0.1624 87DOPC C217 2850 7.423 3.044 7.222 -0.8509 0.7618 -0.2638 87DOPC H17R 2851 7.480 3.070 7.314 -2.0730 2.6177 0.0354 87DOPC H17S 2852 7.483 3.052 7.129 0.7227 -1.5386 0.4782 87DOPC C218 2853 7.376 2.900 7.253 0.2190 -0.3293 0.4311 87DOPC H18R 2854 7.471 2.843 7.243 0.0782 -0.3622 -1.0273 87DOPC H18S 2855 7.316 2.865 7.165 0.3251 2.6544 -0.9523 87DOPC H18T 2856 7.318 2.907 7.347 -1.2653 3.0046 -0.5966 87DOPC C33 2857 7.678 3.782 7.916 -0.6564 -0.1164 0.1952 87DOPC H3X 2858 7.751 3.709 7.957 0.5072 1.0976 0.3783 87DOPC H3Y 2859 7.706 3.874 7.973 4.7087 -0.6650 -1.0083 87DOPC C34 2860 7.712 3.808 7.767 0.4220 -0.6035 0.7997 87DOPC H4X 2861 7.717 3.710 7.714 2.5234 1.4687 -3.2876 87DOPC H4Y 2862 7.818 3.841 7.761 -0.1214 0.9261 -2.6447 87DOPC C35 2863 7.604 3.895 7.701 -0.0593 -0.0077 -0.2394 87DOPC H5X 2864 7.619 3.994 7.750 1.5680 -0.6567 0.6567 87DOPC H5Y 2865 7.510 3.843 7.726 -0.6163 1.1966 0.2585 87DOPC C36 2866 7.627 3.898 7.546 0.2090 -1.1287 -0.5765 87DOPC H6X 2867 7.713 3.940 7.490 -1.2766 0.2946 -1.9149 87DOPC H6Y 2868 7.646 3.793 7.515 1.2429 -2.0978 2.9436 87DOPC C37 2869 7.508 3.966 7.471 0.5759 0.1425 -0.0297 87DOPC H7X 2870 7.416 3.919 7.511 0.2445 0.0507 -0.8785 87DOPC H7Y 2871 7.507 4.074 7.497 2.1437 0.6429 -1.8350 87DOPC C38 2872 7.496 3.926 7.325 -0.2871 -0.4905 0.5400 87DOPC H8X 2873 7.401 3.968 7.287 -0.6850 0.3174 2.3052 87DOPC H8Y 2874 7.486 3.817 7.309 -0.0874 -0.6977 1.7293 87DOPC C39 2875 7.617 3.978 7.245 -0.7503 -0.0393 0.0959 87DOPC H9X 2876 7.700 3.908 7.262 0.7375 1.7449 0.4149 87DOPC C310 2877 7.633 4.089 7.168 -0.0480 -0.2846 0.0759 87DOPC H10X 2878 7.722 4.096 7.104 0.5510 -3.5425 0.3883 87DOPC C311 2879 7.529 4.201 7.158 0.1743 0.6285 0.3097 87DOPC H11X 2880 7.535 4.248 7.258 1.1038 -0.1214 0.6205 87DOPC H11Y 2881 7.424 4.166 7.146 0.9852 -2.7555 2.0618 87DOPC C312 2882 7.573 4.301 7.052 0.3943 0.3048 0.4565 87DOPC H12X 2883 7.673 4.345 7.072 1.3664 -2.2392 1.6287 87DOPC H12Y 2884 7.499 4.383 7.059 1.3124 1.0516 1.7642 87DOPC C313 2885 7.559 4.236 6.913 -0.2847 0.0692 0.3313 87DOPC H13X 2886 7.607 4.136 6.919 -3.0770 -1.3050 1.6849 87DOPC H13Y 2887 7.457 4.198 6.893 -0.3024 0.3980 -0.2301 87DOPC C314 2888 7.597 4.331 6.799 -0.7559 -0.7462 -0.1700 87DOPC H14X 2889 7.527 4.418 6.793 -2.0224 -1.6794 0.6709 87DOPC H14Y 2890 7.700 4.372 6.809 -0.1650 -1.7724 -1.6512 87DOPC C315 2891 7.585 4.269 6.661 0.4362 -0.1358 0.1809 87DOPC H15X 2892 7.480 4.239 6.642 0.3165 0.6843 -0.5353 87DOPC H15Y 2893 7.642 4.174 6.670 -1.0456 -0.9537 1.3984 87DOPC C316 2894 7.642 4.347 6.543 0.0871 0.1528 0.2762 87DOPC H16X 2895 7.594 4.446 6.526 -0.2645 0.0362 0.5587 87DOPC H16Y 2896 7.749 4.359 6.568 -0.0273 -1.1364 1.5777 87DOPC C317 2897 7.634 4.267 6.407 -0.1343 0.2385 -0.6346 87DOPC H17X 2898 7.528 4.251 6.378 -0.0280 -0.6933 -0.5211 87DOPC H17Y 2899 7.674 4.344 6.337 -0.4143 2.8192 1.8564 87DOPC C318 2900 7.721 4.138 6.402 0.3286 0.3368 -0.1351 87DOPC H18X 2901 7.701 4.068 6.485 1.4773 0.9187 0.6599 87DOPC H18Y 2902 7.708 4.082 6.307 0.7181 -1.1599 0.6683 87DOPC H18Z 2903 7.829 4.160 6.413 0.4428 -0.5796 0.6499 88DOPC N 2904 9.782 1.726 8.904 0.0459 -0.2127 -0.1748 88DOPC C12 2905 9.675 1.747 8.801 -0.4777 0.1618 -0.5547 88DOPC H12A 2906 9.694 1.850 8.776 0.4299 0.1058 -0.1328 88DOPC H12B 2907 9.578 1.741 8.846 0.6949 -1.9063 1.9287 88DOPC C13 2908 9.729 1.778 9.031 -0.5352 -0.2945 -0.3187 88DOPC H13A 2909 9.812 1.782 9.099 0.2581 2.0366 -1.2953 88DOPC H13B 2910 9.707 1.882 9.011 0.0790 -0.3230 -1.1937 88DOPC H13C 2911 9.641 1.728 9.066 -0.5533 0.6550 1.0764 88DOPC C14 2912 9.915 1.791 8.867 0.4655 0.1012 0.2980 88DOPC H14A 2913 9.997 1.754 8.926 -0.1571 -2.4255 -0.3101 88DOPC H14B 2914 9.952 1.768 8.769 -0.3453 0.4991 -0.1193 88DOPC H14C 2915 9.915 1.899 8.873 0.2061 0.2100 -1.2594 88DOPC C15 2916 9.803 1.572 8.923 -0.2075 -0.7208 -0.2199 88DOPC H15A 2917 9.783 1.530 8.826 -0.7933 -0.9955 0.0169 88DOPC H15B 2918 9.744 1.544 9.009 -0.1301 1.4956 0.6181 88DOPC H15C 2919 9.908 1.559 8.945 -0.3541 -0.2536 0.8440 88DOPC C11 2920 9.673 1.666 8.672 0.9755 -0.1354 0.1824 88DOPC H11A 2921 9.651 1.564 8.711 0.7633 -0.3092 -0.3897 88DOPC H11B 2922 9.586 1.701 8.613 1.3846 -0.5491 -0.6794 88DOPC P 2923 9.842 1.796 8.524 -0.5035 -0.2520 -0.0468 88DOPC O13 2924 9.981 1.811 8.568 0.0357 -0.2594 -0.9559 88DOPC O14 2925 9.759 1.910 8.563 -0.2870 -0.5232 -0.1523 88DOPC O12 2926 9.792 1.665 8.597 0.1900 -0.2208 0.0455 88DOPC O11 2927 9.833 1.760 8.364 -0.2734 0.0058 -0.2603 88DOPC C1 2928 9.824 1.627 8.310 0.3211 0.4907 -0.3710 88DOPC HA 2929 9.722 1.584 8.313 -0.7743 2.8923 -0.9872 88DOPC HB 2930 9.882 1.553 8.370 0.4671 1.6655 1.0019 88DOPC C2 2931 9.867 1.626 8.156 0.4481 0.2754 0.0280 88DOPC HS 2932 9.964 1.680 8.146 2.0732 -2.1887 1.4154 88DOPC O21 2933 9.767 1.689 8.074 -0.3413 -0.2936 -0.2174 88DOPC C21 2934 9.803 1.756 7.966 -0.1573 0.3841 0.3138 88DOPC O22 2935 9.917 1.755 7.919 0.0009 0.0885 -0.4994 88DOPC C22 2936 9.675 1.805 7.890 -0.4160 0.0212 -0.0457 88DOPC H2R 2937 9.668 1.906 7.935 0.2503 1.5370 -3.1065 88DOPC H2S 2938 9.588 1.740 7.915 -0.4919 -0.2573 -0.9729 88DOPC C3 2939 9.876 1.480 8.116 -0.0306 0.0958 -0.2154 88DOPC HX 2940 9.786 1.431 8.160 0.8428 -0.4199 1.0723 88DOPC HY 2941 9.960 1.444 8.180 -1.1840 3.2848 3.5202 88DOPC O31 2942 9.888 1.451 7.978 0.0129 0.6278 0.5772 88DOPC C31 2943 10.011 1.471 7.928 0.9081 -0.5940 -0.0329 88DOPC O32 2944 10.112 1.476 7.993 -0.9047 -0.1635 -0.0143 88DOPC C32 2945 9.996 1.459 7.775 -0.2098 0.2696 -0.6861 88DOPC H2X 2946 9.965 1.356 7.747 0.0470 0.3724 -1.3867 88DOPC H2Y 2947 9.919 1.529 7.734 0.1450 2.0354 1.5236 88DOPC C23 2948 9.710 1.806 7.738 0.0314 -0.0570 -0.1275 88DOPC H3R 2949 9.743 1.710 7.694 -1.5533 -1.0806 0.8044 88DOPC H3S 2950 9.785 1.887 7.724 1.4002 -1.1348 0.6959 88DOPC C24 2951 9.586 1.833 7.650 0.2221 -0.1090 -0.1251 88DOPC H4R 2952 9.535 1.927 7.678 2.4468 1.9342 -2.4469 88DOPC H4S 2953 9.505 1.758 7.666 0.6401 -1.3285 -3.1287 88DOPC C25 2954 9.626 1.831 7.504 -0.4552 -0.1845 -0.2963 88DOPC H5R 2955 9.682 1.736 7.491 -1.3201 -0.9621 1.3152 88DOPC H5S 2956 9.705 1.906 7.481 0.4380 -1.1815 -0.5873 88DOPC C26 2957 9.522 1.819 7.403 0.0407 0.3432 -0.2206 88DOPC H6R 2958 9.459 1.910 7.392 -1.6826 -0.8200 -0.3846 88DOPC H6S 2959 9.469 1.724 7.427 2.0911 -0.4601 1.5426 88DOPC C27 2960 9.597 1.798 7.264 0.0384 0.0397 0.3040 88DOPC H7R 2961 9.651 1.701 7.265 0.8672 0.4780 -0.5998 88DOPC H7S 2962 9.671 1.879 7.248 0.4490 -0.5898 -1.0586 88DOPC C28 2963 9.494 1.812 7.145 -0.2298 0.0445 0.1863 88DOPC H8R 2964 9.502 1.921 7.122 -0.6302 0.1553 0.5553 88DOPC H8S 2965 9.388 1.792 7.170 -0.2815 0.9398 0.7399 88DOPC C29 2966 9.543 1.718 7.037 -0.0683 -0.8893 -0.0256 88DOPC H9R 2967 9.537 1.612 7.064 -0.6852 -0.8325 0.0729 88DOPC C210 2968 9.590 1.751 6.914 -0.0257 0.0772 -0.2567 88DOPC H10R 2969 9.609 1.661 6.853 -1.2752 -1.5198 1.5715 88DOPC C211 2970 9.610 1.875 6.838 0.0693 0.0882 0.2577 88DOPC H11R 2971 9.718 1.880 6.814 -0.3120 -0.9399 -2.0371 88DOPC H11S 2972 9.593 1.966 6.899 -0.2140 0.1981 0.0201 88DOPC C212 2973 9.546 1.877 6.695 -0.1522 -0.4931 0.4867 88DOPC H12R 2974 9.441 1.840 6.692 -0.8687 1.4886 -0.9874 88DOPC H12S 2975 9.612 1.815 6.631 -0.9807 -2.3100 1.3025 88DOPC C213 2976 9.539 2.016 6.634 0.1239 -0.3537 0.4906 88DOPC H13R 2977 9.645 2.042 6.614 0.1772 -1.1698 -0.3353 88DOPC H13S 2978 9.515 2.091 6.713 0.0170 0.8074 -0.6048 88DOPC C214 2979 9.436 2.019 6.519 -0.3229 0.3394 0.0643 88DOPC H14R 2980 9.411 1.913 6.498 1.0347 -0.4200 2.0435 88DOPC H14S 2981 9.488 2.070 6.435 1.5343 -0.0712 0.9100 88DOPC C215 2982 9.319 2.119 6.536 0.2938 0.2177 0.2600 88DOPC H15R 2983 9.270 2.144 6.440 0.6999 -0.3346 -0.0944 88DOPC H15S 2984 9.356 2.208 6.592 0.3644 -0.3775 1.1878 88DOPC C216 2985 9.195 2.061 6.620 0.0354 -0.3889 -0.1044 88DOPC H16R 2986 9.247 2.047 6.717 1.4636 1.3291 -0.5542 88DOPC H16S 2987 9.170 1.957 6.589 -1.1444 -0.1358 -0.0416 88DOPC C217 2988 9.077 2.157 6.635 0.2453 -0.0840 0.2484 88DOPC H17R 2989 9.115 2.248 6.687 -0.4140 1.6027 -2.0739 88DOPC H17S 2990 9.001 2.116 6.705 -1.0979 -0.0083 -1.1118 88DOPC C218 2991 9.019 2.194 6.492 -0.3107 0.5297 -0.0092 88DOPC H18R 2992 8.986 2.098 6.446 3.5985 -1.5033 0.9831 88DOPC H18S 2993 9.093 2.244 6.425 -0.1404 0.7989 0.3802 88DOPC H18T 2994 8.932 2.262 6.499 0.3390 1.2447 1.7151 88DOPC C33 2995 10.129 1.487 7.699 -0.1872 0.2303 0.0579 88DOPC H3X 2996 10.197 1.398 7.700 0.7595 0.9217 -0.3906 88DOPC H3Y 2997 10.181 1.574 7.744 -1.5055 0.3661 1.3782 88DOPC C34 2998 10.109 1.518 7.546 0.2319 0.4126 -0.1637 88DOPC H4X 2999 10.039 1.444 7.501 -0.2323 0.7868 -0.0645 88DOPC H4Y 3000 10.210 1.516 7.501 0.8956 1.3582 1.2208 88DOPC C35 3001 10.051 1.657 7.521 -0.3131 -0.2160 -0.6944 88DOPC H5X 3002 10.134 1.732 7.524 -2.4622 2.3726 -1.3818 88DOPC H5Y 3003 9.972 1.694 7.589 -0.0244 1.9433 -1.4483 88DOPC C36 3004 9.983 1.660 7.385 -0.2929 -0.3221 -0.0924 88DOPC H6X 3005 10.049 1.601 7.318 0.5222 0.2166 0.2162 88DOPC H6Y 3006 9.882 1.614 7.380 -0.3869 -0.0700 -0.6307 88DOPC C37 3007 9.958 1.806 7.334 0.0274 -0.0651 -0.9729 88DOPC H7X 3008 9.893 1.805 7.244 -1.0854 3.1056 -0.3228 88DOPC H7Y 3009 9.902 1.868 7.407 0.0353 1.1416 -1.9665 88DOPC C38 3010 10.082 1.900 7.301 -0.2971 0.0845 -0.0779 88DOPC H8X 3011 10.162 1.907 7.379 0.1138 0.2998 -0.5130 88DOPC H8Y 3012 10.048 2.004 7.286 0.9787 1.0848 3.0608 88DOPC C39 3013 10.156 1.846 7.185 -0.3728 -0.3509 -0.4104 88DOPC H9X 3014 10.206 1.750 7.206 2.6335 1.2309 0.2483 88DOPC C310 3015 10.167 1.904 7.066 0.3084 0.0373 0.8006 88DOPC H10X 3016 10.229 1.852 6.992 -0.3527 0.4579 -0.0604 88DOPC C311 3017 10.109 2.041 7.025 -0.6528 0.0694 -0.3264 88DOPC H11X 3018 10.179 2.105 6.967 0.0678 -2.0624 -1.9398 88DOPC H11Y 3019 10.086 2.098 7.117 0.5071 0.4309 -0.2458 88DOPC C312 3020 9.981 2.027 6.949 -0.3994 0.5720 0.6968 88DOPC H12X 3021 9.917 1.943 6.984 1.2168 -0.3930 1.4230 88DOPC H12Y 3022 9.991 2.000 6.842 1.4929 1.3558 0.6384 88DOPC C313 3023 9.895 2.155 6.975 -0.2845 0.2266 -0.2956 88DOPC H13X 3024 9.962 2.237 7.010 -0.2376 0.2774 -0.5004 88DOPC H13Y 3025 9.838 2.201 6.892 1.2380 1.6493 -0.6069 88DOPC C314 3026 9.793 2.141 7.092 0.0546 0.2316 -0.8833 88DOPC H14X 3027 9.721 2.059 7.072 0.5860 -0.8051 1.2440 88DOPC H14Y 3028 9.851 2.095 7.174 -0.5155 0.2852 -0.4443 88DOPC C315 3029 9.721 2.272 7.132 0.4042 0.0356 0.6786 88DOPC H15X 3030 9.688 2.333 7.045 -1.2450 0.0627 1.2940 88DOPC H15Y 3031 9.797 2.335 7.183 3.0168 -1.2146 -1.3868 88DOPC C316 3032 9.598 2.245 7.225 -0.6822 -0.1598 -0.3658 88DOPC H16X 3033 9.541 2.340 7.235 0.4551 0.5854 -0.7012 88DOPC H16Y 3034 9.536 2.167 7.176 -0.4246 -0.4402 -0.2516 88DOPC C317 3035 9.641 2.209 7.371 -0.4338 0.0337 -0.3527 88DOPC H17X 3036 9.674 2.103 7.379 -1.0180 -0.1395 -0.1107 88DOPC H17Y 3037 9.720 2.279 7.405 -0.0466 -0.7687 0.4649 88DOPC C318 3038 9.518 2.223 7.462 0.4557 0.6739 -0.1403 88DOPC H18X 3039 9.555 2.204 7.565 1.4850 1.1655 -0.4052 88DOPC H18Y 3040 9.468 2.323 7.459 -0.8900 0.0039 -2.0660 88DOPC H18Z 3041 9.430 2.159 7.439 0.4875 0.4854 0.2510 89DOPC N 3042 6.337 3.635 9.299 -0.4793 -0.5171 0.1899 89DOPC C12 3043 6.299 3.750 9.206 0.2354 -0.3276 -0.0334 89DOPC H12A 3044 6.352 3.838 9.240 1.1517 0.3341 -2.9369 89DOPC H12B 3045 6.193 3.773 9.213 -0.0638 -0.8439 -2.2527 89DOPC C13 3046 6.265 3.520 9.254 -0.1138 0.3396 0.5066 89DOPC H13A 3047 6.294 3.440 9.320 -1.0238 0.8633 1.5895 89DOPC H13B 3048 6.158 3.524 9.267 -0.0682 0.4879 0.8351 89DOPC H13C 3049 6.298 3.488 9.156 3.2873 0.4054 1.5198 89DOPC C14 3050 6.306 3.665 9.441 -0.2552 0.1843 0.2896 89DOPC H14A 3051 6.200 3.649 9.454 -0.3396 -0.1690 -0.7284 89DOPC H14B 3052 6.355 3.598 9.511 -4.0131 -1.8107 1.2948 89DOPC H14C 3053 6.328 3.760 9.486 -0.1297 -0.6786 2.1464 89DOPC C15 3054 6.484 3.603 9.286 0.6905 0.5214 -0.5223 89DOPC H15A 3055 6.508 3.567 9.187 0.2285 -0.9012 -0.1425 89DOPC H15B 3056 6.516 3.536 9.364 -0.3129 0.6156 -0.0109 89DOPC H15C 3057 6.538 3.696 9.292 -0.7853 1.4937 -1.6361 89DOPC C11 3058 6.348 3.739 9.055 -0.2784 0.3965 0.0882 89DOPC H11A 3059 6.338 3.633 9.025 -2.8090 0.4914 0.4136 89DOPC H11B 3060 6.280 3.792 8.984 0.3103 -2.3223 -2.7371 89DOPC P 3061 6.514 3.937 9.023 -0.0365 0.1811 0.1602 89DOPC O13 3062 6.655 3.972 9.000 0.0971 -0.4821 0.1961 89DOPC O14 3063 6.440 4.007 9.133 0.3667 0.0963 -0.5423 89DOPC O12 3064 6.486 3.782 9.038 -0.8307 -0.0006 0.1712 89DOPC O11 3065 6.446 3.961 8.880 -0.3407 -0.0183 0.0231 89DOPC C1 3066 6.469 3.866 8.772 -0.4515 -0.7076 0.5464 89DOPC HA 3067 6.373 3.813 8.756 -0.8436 -0.0956 0.8213 89DOPC HB 3068 6.544 3.787 8.795 0.6390 0.4270 1.0524 89DOPC C2 3069 6.512 3.923 8.634 0.4425 -0.0100 0.6069 89DOPC HS 3070 6.615 3.962 8.649 1.7473 -2.4964 -1.1242 89DOPC O21 3071 6.423 4.023 8.596 -0.4322 -0.7107 -0.1259 89DOPC C21 3072 6.469 4.140 8.554 -0.4295 0.5727 0.5619 89DOPC O22 3073 6.585 4.175 8.559 -0.6476 -0.2542 0.0315 89DOPC C22 3074 6.355 4.211 8.495 0.3887 -0.1652 0.1245 89DOPC H2R 3075 6.269 4.228 8.563 0.5433 -0.9792 0.5401 89DOPC H2S 3076 6.322 4.149 8.409 -0.9165 0.0163 0.4677 89DOPC C3 3077 6.514 3.813 8.522 -0.5189 0.6856 0.5243 89DOPC HX 3078 6.414 3.766 8.514 0.3870 -1.1204 -1.1545 89DOPC HY 3079 6.584 3.732 8.553 -1.7908 -0.6662 -0.0136 89DOPC O31 3080 6.545 3.872 8.398 0.1148 0.1125 0.0242 89DOPC C31 3081 6.575 3.790 8.296 1.0063 -0.4285 -0.1937 89DOPC O32 3082 6.579 3.672 8.302 1.1261 0.1899 -0.3347 89DOPC C32 3083 6.640 3.882 8.194 0.3913 -0.6634 -0.2716 89DOPC H2X 3084 6.641 3.989 8.224 -0.1712 0.5559 -4.0739 89DOPC H2Y 3085 6.745 3.847 8.189 0.6654 0.1201 -0.2416 89DOPC C23 3086 6.396 4.349 8.432 -0.4913 0.7799 0.0650 89DOPC H3R 3087 6.477 4.333 8.358 -1.3908 -1.9466 -0.4337 89DOPC H3S 3088 6.433 4.416 8.512 0.8779 -2.0828 2.0199 89DOPC C24 3089 6.276 4.427 8.371 0.1096 0.1176 -0.0880 89DOPC H4R 3090 6.300 4.534 8.348 -0.5902 0.1441 -0.7333 89DOPC H4S 3091 6.207 4.425 8.458 -2.4989 -0.6858 -2.0208 89DOPC C25 3092 6.220 4.369 8.244 0.2862 0.3435 0.5242 89DOPC H5R 3093 6.198 4.261 8.262 4.9513 -0.6555 1.5328 89DOPC H5S 3094 6.295 4.366 8.162 -1.7823 -1.9247 -1.4634 89DOPC C26 3095 6.102 4.434 8.176 0.2808 -0.4510 -0.4819 89DOPC H6R 3096 6.094 4.403 8.069 1.5302 -1.4798 -0.2982 89DOPC H6S 3097 6.119 4.542 8.194 -2.8567 0.1048 -0.3387 89DOPC C27 3098 5.963 4.409 8.250 0.8252 -0.4297 -0.0585 89DOPC H7R 3099 5.969 4.445 8.355 1.8268 0.2406 -0.3300 89DOPC H7S 3100 5.942 4.301 8.260 0.9724 -0.8319 -3.0151 89DOPC C28 3101 5.834 4.468 8.185 -0.7205 0.4760 0.8940 89DOPC H8R 3102 5.762 4.494 8.266 0.8816 0.9654 2.2174 89DOPC H8S 3103 5.798 4.396 8.108 0.3540 -1.0229 1.7490 89DOPC C29 3104 5.857 4.601 8.116 -0.6885 0.3326 -0.0462 89DOPC H9R 3105 5.880 4.687 8.181 -0.1179 1.3477 -1.5394 89DOPC C210 3106 5.850 4.626 7.985 -0.5755 -0.6845 0.2989 89DOPC H10R 3107 5.857 4.732 7.958 0.0595 -0.2392 2.0744 89DOPC C211 3108 5.816 4.541 7.870 -0.2399 0.6693 -0.2398 89DOPC H11R 3109 5.796 4.435 7.896 0.3457 1.1352 2.3791 89DOPC H11S 3110 5.901 4.524 7.800 -1.0587 1.0918 -1.3760 89DOPC C212 3111 5.699 4.593 7.782 -0.4303 0.9953 -0.3666 89DOPC H12R 3112 5.634 4.653 7.849 0.8123 4.1909 -1.7958 89DOPC H12S 3113 5.647 4.504 7.741 0.3342 2.0876 -4.0808 89DOPC C213 3114 5.742 4.675 7.665 0.5703 0.2675 0.1857 89DOPC H13R 3115 5.836 4.636 7.620 1.1149 1.3056 0.4070 89DOPC H13S 3116 5.772 4.771 7.711 0.5689 -0.0386 0.8504 89DOPC C214 3117 5.625 4.696 7.571 -0.6302 1.2234 0.3195 89DOPC H14R 3118 5.543 4.751 7.622 -1.7247 -0.0580 0.0011 89DOPC H14S 3119 5.589 4.594 7.545 -1.9314 1.8757 -0.5634 89DOPC C215 3120 5.657 4.782 7.445 -0.1649 0.6178 -0.2048 89DOPC H15R 3121 5.562 4.799 7.391 -2.0961 -0.2292 2.7302 89DOPC H15S 3122 5.738 4.725 7.395 -1.6692 -0.0574 -1.9897 89DOPC C216 3123 5.702 4.913 7.494 -0.3749 -0.0358 0.3826 89DOPC H16R 3124 5.809 4.910 7.523 0.1000 0.9793 -1.1217 89DOPC H16S 3125 5.638 4.946 7.578 -0.1477 0.1686 0.4780 89DOPC C217 3126 5.693 5.018 7.374 -0.2548 0.0542 -0.2811 89DOPC H17R 3127 5.716 5.122 7.405 1.8872 -0.1937 -0.8503 89DOPC H17S 3128 5.597 5.016 7.318 -0.6791 -1.1621 0.4591 89DOPC C218 3129 5.805 4.999 7.264 -0.1349 -0.2330 0.6571 89DOPC H18R 3130 5.801 5.076 7.185 4.1834 -0.4787 -0.0044 89DOPC H18S 3131 5.806 4.899 7.216 0.0979 0.1013 -0.0342 89DOPC H18T 3132 5.905 5.010 7.312 -0.1214 -0.7365 0.7517 89DOPC C33 3133 6.588 3.890 8.044 0.0737 0.4344 -0.1472 89DOPC H3X 3134 6.481 3.921 8.047 0.0532 0.3219 0.6745 89DOPC H3Y 3135 6.589 3.783 8.016 0.2957 0.5877 -0.7258 89DOPC C34 3136 6.675 3.970 7.943 0.3312 -0.4906 0.2622 89DOPC H4X 3137 6.779 3.933 7.938 -0.2234 -1.9327 -1.2539 89DOPC H4Y 3138 6.687 4.074 7.982 -1.6233 -1.0940 2.7555 89DOPC C35 3139 6.619 3.983 7.798 0.0576 0.4461 0.1990 89DOPC H5X 3140 6.527 4.044 7.814 0.5535 1.0925 0.6545 89DOPC H5Y 3141 6.584 3.884 7.761 1.5522 0.2729 -0.8742 89DOPC C36 3142 6.716 4.055 7.701 0.0655 -0.0714 -0.7189 89DOPC H6X 3143 6.699 4.165 7.699 0.7309 0.1952 2.3827 89DOPC H6Y 3144 6.816 4.039 7.747 -0.5437 0.0324 0.6910 89DOPC C37 3145 6.715 3.982 7.565 -0.0870 0.5819 0.0242 89DOPC H7X 3146 6.750 3.880 7.592 -1.6408 0.2571 0.9503 89DOPC H7Y 3147 6.615 3.964 7.520 0.9822 0.0995 -2.2933 89DOPC C38 3148 6.797 4.051 7.453 0.5648 0.7949 -0.5241 89DOPC H8X 3149 6.781 3.993 7.360 -0.5580 0.7988 -0.3504 89DOPC H8Y 3150 6.899 4.022 7.487 0.1282 0.1718 0.2838 89DOPC C39 3151 6.787 4.193 7.429 -0.1972 -0.1222 0.2162 89DOPC H9X 3152 6.869 4.252 7.474 -0.5007 -0.6545 1.5205 89DOPC C310 3153 6.696 4.257 7.348 -1.1843 -0.3465 -0.2864 89DOPC H10X 3154 6.715 4.364 7.337 -0.3176 -0.6954 -2.7761 89DOPC C311 3155 6.587 4.203 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0.8994 0.0737 90DOPC HS 3208 2.149 10.152 7.852 0.1082 -0.7732 0.4384 90DOPC O21 3209 2.351 10.146 7.920 -0.0232 0.2095 -0.7414 90DOPC C21 3210 2.349 10.013 7.899 -0.2800 -0.5205 -0.0261 90DOPC O22 3211 2.250 9.942 7.898 -0.1286 0.1639 0.2610 90DOPC C22 3212 2.492 9.964 7.882 -0.6480 0.1015 -0.6495 90DOPC H2R 3213 2.497 9.853 7.887 -0.0701 0.1482 -0.1204 90DOPC H2S 3214 2.547 9.996 7.973 -2.1248 -0.5054 0.5081 90DOPC C3 3215 2.229 10.338 7.900 0.6520 0.3253 -0.6719 90DOPC HX 3216 2.274 10.391 7.987 -3.9598 -2.5216 4.0127 90DOPC HY 3217 2.132 10.393 7.894 -0.2457 -1.2477 -1.1174 90DOPC O31 3218 2.292 10.366 7.776 0.5006 0.2128 -0.0207 90DOPC C31 3219 2.247 10.313 7.657 0.4198 -0.0057 -0.4087 90DOPC O32 3220 2.145 10.251 7.647 -0.2582 0.2178 0.7566 90DOPC C32 3221 2.341 10.353 7.537 -0.2054 0.6596 0.0029 90DOPC H2X 3222 2.337 10.464 7.537 -0.6045 0.6709 1.6829 90DOPC H2Y 3223 2.444 10.330 7.570 -1.4373 -1.1344 3.0471 90DOPC C23 3224 2.545 10.017 7.748 0.4903 -0.3819 0.1112 90DOPC H3R 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7.290 0.1795 -0.4866 -1.2829 90DOPC H9R 3243 2.933 10.461 7.277 0.2195 -0.5660 -1.0558 90DOPC C210 3244 2.745 10.498 7.200 -0.2147 0.1530 -0.0909 90DOPC H10R 3245 2.778 10.546 7.107 -2.5862 1.4795 -0.3208 90DOPC C211 3246 2.596 10.509 7.217 0.2810 -0.2214 0.6886 90DOPC H11R 3247 2.582 10.572 7.307 2.1533 0.6448 0.4151 90DOPC H11S 3248 2.555 10.410 7.247 -0.2585 -0.6614 -1.3393 90DOPC C212 3249 2.525 10.551 7.085 0.4343 0.3380 -0.0255 90DOPC H12R 3250 2.574 10.638 7.035 0.3805 0.1263 -0.4526 90DOPC H12S 3251 2.423 10.585 7.115 0.7205 1.2393 -0.0351 90DOPC C213 3252 2.518 10.440 6.983 -0.2985 -0.2784 0.2889 90DOPC H13R 3253 2.462 10.356 7.031 0.5510 -0.6690 0.6321 90DOPC H13S 3254 2.619 10.401 6.958 -0.4357 -0.4615 0.0198 90DOPC C214 3255 2.444 10.482 6.854 0.5101 0.5419 -0.2462 90DOPC H14R 3256 2.491 10.564 6.797 2.3608 -1.1661 -1.2885 90DOPC H14S 3257 2.341 10.515 6.882 0.3250 -0.7769 0.7738 90DOPC C215 3258 2.425 10.362 6.761 -0.1036 -0.6910 0.4835 90DOPC H15R 3259 2.378 10.279 6.817 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4380 2.825 6.576 7.360 -0.5613 -1.2159 -0.2997 98DOPC C35 4381 2.739 6.781 7.326 0.3033 -0.0219 -0.3936 98DOPC H5X 4382 2.799 6.845 7.395 -2.3393 1.4352 0.6944 98DOPC H5Y 4383 2.636 6.820 7.335 0.0618 -0.8376 0.5548 98DOPC C36 4384 2.797 6.794 7.182 -0.2382 0.5640 -0.6144 98DOPC H6X 4385 2.726 6.760 7.104 -0.3293 0.1046 -0.3391 98DOPC H6Y 4386 2.815 6.902 7.163 -3.9312 1.6147 0.9469 98DOPC C37 4387 2.935 6.716 7.171 -0.4065 -0.5752 0.3617 98DOPC H7X 4388 2.996 6.743 7.259 -0.7120 -0.6202 0.5871 98DOPC H7Y 4389 2.904 6.609 7.171 1.0592 -1.0292 2.1597 98DOPC C38 4390 3.023 6.765 7.049 0.3998 -0.1583 0.2556 98DOPC H8X 4391 3.046 6.871 7.071 0.5080 0.1698 -1.3250 98DOPC H8Y 4392 2.962 6.757 6.956 -1.0191 -1.2037 1.2227 98DOPC C39 4393 3.139 6.677 7.037 -0.3655 0.3430 0.0859 98DOPC H9X 4394 3.238 6.708 7.073 -0.8902 0.8877 1.1280 98DOPC C310 4395 3.145 6.562 6.964 -0.4480 -0.5170 -0.1279 98DOPC H10X 4396 3.243 6.520 6.939 1.2779 2.7868 0.4941 98DOPC C311 4397 3.030 6.500 6.901 0.2207 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98DOPC C317 4415 2.769 6.710 6.497 -0.1200 -0.9007 -0.2479 98DOPC H17X 4416 2.792 6.732 6.604 -0.7077 -2.3672 0.2090 98DOPC H17Y 4417 2.823 6.783 6.434 -0.2075 -0.0332 0.6526 98DOPC C318 4418 2.615 6.721 6.489 -0.9044 0.6164 -0.4783 98DOPC H18X 4419 2.564 6.649 6.556 -0.4839 1.3469 0.6553 98DOPC H18Y 4420 2.584 6.824 6.514 3.0286 1.7078 0.6753 98DOPC H18Z 4421 2.595 6.692 6.384 1.5784 -2.9893 -0.1548 99DOPC N 4422 11.528 3.878 8.928 -0.3625 0.4006 0.0066 99DOPC C12 4423 11.588 3.953 8.812 1.3149 0.2944 0.5705 99DOPC H12A 4424 11.638 3.884 8.746 0.4666 0.3841 -0.1965 99DOPC H12B 4425 11.666 4.016 8.851 0.3709 1.0804 1.2528 99DOPC C13 4426 11.629 3.780 8.967 -0.2365 1.4933 -0.2294 99DOPC H13A 4427 11.604 3.717 9.051 0.1580 0.9003 -0.5535 99DOPC H13B 4428 11.653 3.706 8.892 -0.1428 0.6307 0.6387 99DOPC H13C 4429 11.723 3.831 8.984 0.6612 -0.4704 1.0590 99DOPC C14 4430 11.405 3.796 8.887 -0.0313 0.4460 -0.6154 99DOPC H14A 4431 11.417 3.726 8.806 -0.7255 -0.7485 0.2905 99DOPC H14B 4432 11.366 3.741 8.972 0.0069 1.1928 -0.0955 99DOPC H14C 4433 11.335 3.868 8.847 -1.5377 -0.7041 -0.1753 99DOPC C15 4434 11.484 3.962 9.045 -0.3146 -0.1488 0.1279 99DOPC H15A 4435 11.571 4.020 9.072 1.2170 -1.5554 -1.5583 99DOPC H15B 4436 11.466 3.899 9.130 0.0477 -0.6016 -0.1249 99DOPC H15C 4437 11.398 4.023 9.022 -0.0881 0.6092 1.1987 99DOPC C11 4438 11.499 4.039 8.718 0.0404 -0.2600 -0.4408 99DOPC H11A 4439 11.437 4.104 8.784 -0.8613 -1.9982 0.4964 99DOPC H11B 4440 11.554 4.111 8.653 1.4568 1.3840 2.3707 99DOPC P 4441 11.416 3.877 8.539 0.3281 0.1658 -0.1704 99DOPC O13 4442 11.293 3.792 8.523 0.3025 0.0591 -0.4474 99DOPC O14 4443 11.538 3.794 8.565 -0.0860 0.3585 -0.1243 99DOPC O12 4444 11.392 3.971 8.657 0.3596 -0.7545 0.0788 99DOPC O11 4445 11.435 3.966 8.420 -0.3423 -0.3326 0.0205 99DOPC C1 4446 11.376 4.099 8.399 -0.5554 0.1929 -0.3219 99DOPC HA 4447 11.391 4.161 8.490 2.0047 0.0226 -0.5483 99DOPC HB 4448 11.265 4.094 8.399 -0.5089 -1.0896 0.7270 99DOPC C2 4449 11.414 4.175 8.275 -0.1610 -0.4204 -0.0372 99DOPC HS 4450 11.373 4.278 8.276 -0.3269 -0.4427 2.7161 99DOPC O21 4451 11.370 4.103 8.162 -0.5400 0.4264 0.4542 99DOPC C21 4452 11.288 4.168 8.083 -0.4067 0.8725 -0.3512 99DOPC O22 4453 11.238 4.277 8.104 -0.1018 -0.3092 0.4878 99DOPC C22 4454 11.270 4.080 7.960 -0.2555 0.2235 0.2026 99DOPC H2R 4455 11.219 3.985 7.989 -1.4899 0.4408 -1.1264 99DOPC H2S 4456 11.366 4.035 7.926 -0.9137 0.1973 -1.7732 99DOPC C3 4457 11.570 4.193 8.263 -0.7639 0.2578 -0.6077 99DOPC HX 4458 11.615 4.105 8.314 -1.2489 -0.5325 -1.5108 99DOPC HY 4459 11.609 4.278 8.323 0.2737 -1.2672 1.0007 99DOPC O31 4460 11.610 4.201 8.127 -0.3940 0.2984 -0.7428 99DOPC C31 4461 11.728 4.183 8.094 -0.9846 0.0230 -0.8027 99DOPC O32 4462 11.825 4.164 8.166 -0.1213 -0.5180 -0.4631 99DOPC C32 4463 11.736 4.204 7.943 -0.3161 0.0486 0.3656 99DOPC H2X 4464 11.660 4.276 7.907 0.6861 1.1099 0.3199 99DOPC H2Y 4465 11.836 4.242 7.911 0.9572 -2.4277 1.1296 99DOPC C23 4466 11.203 4.146 7.838 0.2835 0.4799 0.2205 99DOPC H3R 4467 11.223 4.089 7.744 0.1338 -0.3240 0.6605 99DOPC H3S 4468 11.228 4.253 7.827 0.2477 0.3782 -1.0350 99DOPC C24 4469 11.050 4.139 7.855 0.5245 1.1349 -0.9683 99DOPC H4R 4470 11.035 4.187 7.955 0.2256 -3.4648 1.4566 99DOPC H4S 4471 11.014 4.036 7.871 2.4577 0.9026 3.3487 99DOPC C25 4472 10.984 4.202 7.733 0.2753 -0.0076 0.2939 99DOPC H5R 4473 11.048 4.288 7.704 0.9257 -1.3035 -2.4331 99DOPC H5S 4474 10.887 4.250 7.757 2.0679 2.7997 2.6304 99DOPC C26 4475 10.965 4.115 7.613 0.7872 -0.3647 -0.5282 99DOPC H6R 4476 10.935 4.014 7.647 -1.1823 0.0236 -0.9819 99DOPC H6S 4477 11.057 4.099 7.554 1.3048 -0.0745 0.1872 99DOPC C27 4478 10.859 4.169 7.512 -0.0955 -1.0114 -1.1691 99DOPC H7R 4479 10.900 4.269 7.487 1.1223 -0.7269 1.6858 99DOPC H7S 4480 10.763 4.182 7.566 -0.0813 -2.8921 -0.6085 99DOPC C28 4481 10.844 4.087 7.387 -0.5320 0.2161 0.5483 99DOPC H8R 4482 10.837 3.981 7.420 -0.1514 -0.2146 -0.7062 99DOPC H8S 4483 10.939 4.089 7.330 -1.4474 -2.6690 -1.3098 99DOPC C29 4484 10.720 4.127 7.307 -0.1297 0.0370 0.1637 99DOPC H9R 4485 10.634 4.075 7.351 0.7673 -0.6145 1.2301 99DOPC C210 4486 10.717 4.197 7.193 0.3082 0.1535 0.1267 99DOPC H10R 4487 10.618 4.218 7.149 0.7760 -0.0763 -1.0697 99DOPC C211 4488 10.832 4.264 7.127 0.4702 -0.3496 0.3810 99DOPC H11R 4489 10.852 4.209 7.032 -1.5523 0.0151 -0.3050 99DOPC H11S 4490 10.917 4.254 7.197 0.1893 -0.2085 0.7448 99DOPC C212 4491 10.815 4.419 7.104 -0.2726 -1.0770 0.7316 99DOPC H12R 4492 10.841 4.477 7.196 -0.8164 0.1177 0.1558 99DOPC H12S 4493 10.712 4.443 7.072 -0.1773 -1.0720 0.4276 99DOPC C213 4494 10.888 4.486 6.991 -0.1989 -0.5533 0.0727 99DOPC H13R 4495 10.997 4.485 7.012 -0.4005 -1.3757 1.1686 99DOPC H13S 4496 10.855 4.589 6.963 -0.3390 -0.2465 1.3369 99DOPC C214 4497 10.870 4.408 6.856 0.2177 -0.1678 0.4083 99DOPC H14R 4498 10.764 4.373 6.853 0.3423 -0.4776 -1.1716 99DOPC H14S 4499 10.925 4.313 6.846 0.1421 -0.2122 0.4172 99DOPC C215 4500 10.896 4.493 6.727 -0.1892 -0.0862 0.4858 99DOPC H15R 4501 11.004 4.515 6.735 0.3027 -2.0797 -0.2730 99DOPC H15S 4502 10.851 4.594 6.742 1.9827 0.6816 2.6739 99DOPC C216 4503 10.855 4.430 6.591 -0.7848 0.6557 -0.3084 99DOPC H16R 4504 10.751 4.393 6.599 -0.1118 -2.0346 -2.5338 99DOPC H16S 4505 10.921 4.342 6.574 1.7291 1.9139 2.0076 99DOPC C217 4506 10.886 4.529 6.481 0.1122 -0.2965 -0.1028 99DOPC H17R 4507 10.997 4.528 6.487 0.0866 1.1940 1.1459 99DOPC H17S 4508 10.849 4.630 6.507 2.1403 1.1359 -2.2506 99DOPC C218 4509 10.841 4.490 6.340 -0.4716 -0.5065 0.2716 99DOPC H18R 4510 10.873 4.566 6.265 2.8472 -2.9851 -1.0660 99DOPC H18S 4511 10.732 4.465 6.342 -0.8916 1.2564 0.6523 99DOPC H18T 4512 10.888 4.393 6.313 -0.8372 -0.5714 -0.1475 99DOPC C33 4513 11.716 4.066 7.871 -0.4764 0.4074 0.2374 99DOPC H3X 4514 11.608 4.040 7.876 -0.5210 0.8162 1.7310 99DOPC H3Y 4515 11.774 3.984 7.919 2.3764 0.2240 -3.1022 99DOPC C34 4516 11.764 4.067 7.727 0.4252 -0.0814 -0.0816 99DOPC H4X 4517 11.753 3.966 7.683 -0.5562 0.3799 -0.9483 99DOPC H4Y 4518 11.873 4.088 7.733 0.4874 -0.7038 1.1154 99DOPC C35 4519 11.692 4.176 7.634 -0.4704 0.5694 0.5884 99DOPC H5X 4520 11.734 4.163 7.531 -0.4277 -0.2567 0.7089 99DOPC H5Y 4521 11.736 4.273 7.667 -0.6780 0.7746 0.2677 99DOPC C36 4522 11.543 4.178 7.626 -0.3033 -0.2544 -0.6967 99DOPC H6X 4523 11.503 4.182 7.729 0.9495 -1.8142 -0.1064 99DOPC H6Y 4524 11.499 4.269 7.580 -0.5708 0.3065 0.6428 99DOPC C37 4525 11.473 4.066 7.552 -0.9174 0.5154 -0.3081 99DOPC H7X 4526 11.506 3.966 7.587 -1.3903 0.9664 1.5436 99DOPC H7Y 4527 11.363 4.075 7.566 -0.5611 2.1035 2.1328 99DOPC C38 4528 11.486 4.087 7.397 -0.0472 0.4629 -0.0861 99DOPC H8X 4529 11.452 3.993 7.350 3.8021 -1.7098 1.0569 99DOPC H8Y 4530 11.589 4.084 7.357 -0.2779 0.2728 -0.6795 99DOPC C39 4531 11.410 4.207 7.346 -0.7680 0.4324 -0.2718 99DOPC H9X 4532 11.430 4.304 7.395 1.9247 0.1331 -0.6312 99DOPC C310 4533 11.296 4.201 7.265 -0.2178 -0.5402 0.1256 99DOPC H10X 4534 11.255 4.301 7.243 3.6153 1.1985 0.0557 99DOPC C311 4535 11.223 4.072 7.217 1.2376 0.2003 -0.8477 99DOPC H11X 4536 11.126 4.102 7.172 1.0553 -0.2848 -0.7820 99DOPC H11Y 4537 11.193 4.011 7.305 -0.5876 0.9263 -0.9032 99DOPC C312 4538 11.292 3.988 7.106 0.2193 -0.4041 -0.2228 99DOPC H12X 4539 11.381 3.935 7.146 -1.9517 -4.0038 0.2135 99DOPC H12Y 4540 11.323 4.056 7.023 -1.0175 -1.2123 -1.3772 99DOPC C313 4541 11.198 3.882 7.036 -0.2501 0.8803 -0.0378 99DOPC H13X 4542 11.262 3.820 6.971 1.0702 -0.7399 2.6334 99DOPC H13Y 4543 11.155 3.821 7.118 1.6681 1.2480 1.3045 99DOPC C314 4544 11.090 3.950 6.947 -0.2803 0.2920 0.2349 99DOPC H14X 4545 11.031 4.023 7.005 -0.6245 1.8311 -1.9377 99DOPC H14Y 4546 11.134 4.018 6.870 -1.3170 -1.5015 -2.0928 99DOPC C315 4547 10.992 3.858 6.876 0.0340 0.2195 -0.6647 99DOPC H15X 4548 10.979 3.778 6.952 -1.8878 -0.5429 -1.7117 99DOPC H15Y 4549 11.023 3.796 6.789 0.1941 -0.3298 -0.2235 99DOPC C316 4550 10.853 3.921 6.845 0.2284 -0.5960 -0.4155 99DOPC H16X 4551 10.792 3.938 6.936 1.5578 1.5015 0.1507 99DOPC H16Y 4552 10.862 4.020 6.795 1.2803 -0.2462 0.4415 99DOPC C317 4553 10.768 3.826 6.757 0.7528 -0.4644 0.5630 99DOPC H17X 4554 10.671 3.874 6.731 0.9964 0.8290 1.8972 99DOPC H17Y 4555 10.830 3.809 6.666 2.7643 -0.1747 1.8384 99DOPC C318 4556 10.737 3.695 6.827 0.2165 0.3991 0.3146 99DOPC H18X 4557 10.669 3.642 6.757 2.3849 0.2307 -1.7906 99DOPC H18Y 4558 10.831 3.636 6.837 -1.0887 -1.5439 1.9944 99DOPC H18Z 4559 10.693 3.709 6.928 -0.8222 -0.5749 0.0197 100DOPC N 4560 3.603 7.322 8.353 -0.5110 -0.0735 -0.4034 100DOPC C12 4561 3.644 7.254 8.222 -0.0812 0.0038 0.5374 100DOPC H12A 4562 3.620 7.149 8.229 -1.9850 0.4168 0.5281 100DOPC H12B 4563 3.752 7.258 8.218 -0.1429 3.3731 -1.6857 100DOPC C13 4564 3.462 7.326 8.387 -0.2085 0.9540 -0.0709 100DOPC H13A 4565 3.432 7.222 8.385 0.7710 0.6254 1.3668 100DOPC H13B 4566 3.431 7.362 8.484 -0.7190 0.8919 -0.2038 100DOPC H13C 4567 3.405 7.375 8.309 -1.3732 1.5745 1.1359 100DOPC C14 4568 3.639 7.473 8.344 0.3802 0.7075 0.3858 100DOPC H14A 4569 3.632 7.522 8.440 -1.5561 -0.1454 0.7237 100DOPC H14B 4570 3.742 7.487 8.313 -0.1178 2.4011 -0.6747 100DOPC H14C 4571 3.573 7.524 8.275 2.3828 2.8021 -0.1084 100DOPC C15 4572 3.679 7.265 8.473 0.3048 -0.2054 0.5175 100DOPC H15A 4573 3.654 7.328 8.557 -0.2864 0.7178 -0.3325 100DOPC H15B 4574 3.785 7.269 8.453 -0.0048 -0.0671 -1.2350 100DOPC H15C 4575 3.647 7.162 8.481 1.7851 -0.7731 -0.2973 100DOPC C11 4576 3.585 7.309 8.095 -0.8348 -0.7007 0.0301 100DOPC H11A 4577 3.614 7.412 8.067 -4.5705 0.4035 -0.3897 100DOPC H11B 4578 3.626 7.244 8.014 0.8379 1.6905 -1.1383 100DOPC P 4579 3.347 7.413 8.067 0.5005 -0.0217 -0.2177 100DOPC O13 4580 3.422 7.536 8.038 -0.4799 0.1325 0.6861 100DOPC O14 4581 3.241 7.437 8.168 0.5628 0.2347 0.4742 100DOPC O12 4582 3.441 7.291 8.103 -0.1169 -0.5188 0.3015 100DOPC O11 4583 3.275 7.357 7.933 -0.1628 0.1606 0.0312 100DOPC C1 4584 3.363 7.295 7.834 -0.1441 0.7044 -0.5435 100DOPC HA 4585 3.300 7.232 7.768 2.1705 -0.6534 -1.5541 100DOPC HB 4586 3.419 7.214 7.886 -1.1910 -1.6083 -2.8320 100DOPC C2 4587 3.447 7.386 7.746 0.5579 -0.0245 0.9119 100DOPC HS 4588 3.527 7.433 7.807 0.5006 0.9078 0.2950 100DOPC O21 4589 3.360 7.486 7.688 0.6295 1.1523 0.8106 100DOPC C21 4590 3.420 7.603 7.681 0.1655 -0.3248 -0.4288 100DOPC O22 4591 3.538 7.618 7.701 -0.2949 -0.0615 -0.4328 100DOPC C22 4592 3.322 7.716 7.652 0.4312 -0.1215 0.2143 100DOPC H2R 4593 3.301 7.751 7.756 1.7295 0.0543 0.4293 100DOPC H2S 4594 3.225 7.687 7.606 0.7064 -0.6371 -0.0470 100DOPC C3 4595 3.510 7.297 7.635 0.0417 -0.0392 -0.0024 100DOPC HX 4596 3.425 7.268 7.571 -0.2586 0.2415 0.2661 100DOPC HY 4597 3.552 7.206 7.684 0.5626 0.5610 0.6899 100DOPC O31 4598 3.608 7.362 7.553 -0.2176 0.1385 0.6909 100DOPC C31 4599 3.730 7.370 7.608 0.1461 -0.3273 -0.2602 100DOPC O32 4600 3.759 7.340 7.722 -0.2149 -0.4839 -1.0054 100DOPC C32 4601 3.828 7.429 7.508 0.0670 -0.2515 0.4223 100DOPC H2X 4602 3.850 7.356 7.427 -1.1574 -0.0788 -0.0964 100DOPC H2Y 4603 3.773 7.512 7.460 1.5828 0.6658 0.2139 100DOPC C23 4604 3.382 7.831 7.572 0.1551 -0.3918 0.1724 100DOPC H3R 4605 3.410 7.804 7.468 -0.7097 3.5746 -1.2795 100DOPC H3S 4606 3.471 7.871 7.626 1.1122 -1.7463 -0.3525 100DOPC C24 4607 3.283 7.945 7.556 -0.0630 -0.5381 -0.2936 100DOPC H4R 4608 3.232 7.981 7.648 -1.4383 -0.2234 -1.1558 100DOPC H4S 4609 3.207 7.927 7.477 0.2995 -0.5746 -0.6377 100DOPC C25 4610 3.357 8.070 7.501 0.8969 -0.6237 0.5020 100DOPC H5R 4611 3.412 8.046 7.408 0.8020 -0.3237 0.3647 100DOPC H5S 4612 3.423 8.095 7.587 -0.8164 0.6944 1.5065 100DOPC C26 4613 3.259 8.196 7.496 0.8687 0.0734 -0.5254 100DOPC H6R 4614 3.199 8.184 7.589 1.5943 1.2332 0.1017 100DOPC H6S 4615 3.188 8.189 7.410 -1.7237 2.0141 1.3148 100DOPC C27 4616 3.340 8.324 7.497 0.2840 -0.9949 0.4759 100DOPC H7R 4617 3.398 8.316 7.591 0.9132 -0.9072 0.1015 100DOPC H7S 4618 3.283 8.419 7.495 0.6252 -0.7727 -1.6810 100DOPC C28 4619 3.416 8.346 7.364 -0.3269 -0.5220 -0.2819 100DOPC H8R 4620 3.345 8.358 7.279 0.1864 1.3041 -0.4877 100DOPC H8S 4621 3.475 8.254 7.344 -0.7385 -0.6599 -0.9037 100DOPC C29 4622 3.506 8.465 7.367 -0.1876 0.0468 -0.3728 100DOPC H9R 4623 3.570 8.481 7.455 -0.6925 2.3838 -0.3540 100DOPC C210 4624 3.510 8.558 7.272 0.1189 -0.6252 -0.3575 100DOPC H10R 4625 3.573 8.643 7.302 -1.1005 0.7008 -1.3673 100DOPC C211 4626 3.446 8.562 7.139 -0.0373 -0.2868 0.5743 100DOPC H11R 4627 3.448 8.668 7.105 -1.8661 -0.3556 0.1401 100DOPC H11S 4628 3.339 8.538 7.156 -0.7482 0.9927 -1.6321 100DOPC C212 4629 3.494 8.469 7.030 -0.5268 0.0218 0.0774 100DOPC H12R 4630 3.480 8.366 7.069 -2.2957 -0.9876 -2.9688 100DOPC H12S 4631 3.602 8.479 7.005 0.0730 -3.1322 0.9646 100DOPC C213 4632 3.404 8.482 6.900 -0.0048 0.4574 0.1067 100DOPC H13R 4633 3.416 8.589 6.872 2.4675 0.2507 0.1241 100DOPC H13S 4634 3.299 8.464 6.933 -0.6700 0.9894 -1.6168 100DOPC C214 4635 3.451 8.393 6.777 -0.2361 -0.3299 0.7957 100DOPC H14R 4636 3.551 8.433 6.750 -0.0321 -0.1861 1.7369 100DOPC H14S 4637 3.380 8.427 6.699 2.1787 1.8563 -0.5653 100DOPC C215 4638 3.467 8.243 6.811 -0.2772 -0.0660 -0.2230 100DOPC H15R 4639 3.533 8.247 6.900 -1.1626 0.2228 0.4404 100DOPC H15S 4640 3.512 8.193 6.723 -2.4370 0.0282 -1.4539 100DOPC C216 4641 3.333 8.166 6.846 -0.4247 0.1177 -0.5778 100DOPC H16R 4642 3.294 8.211 6.940 0.0781 1.4792 -0.9903 100DOPC H16S 4643 3.354 8.059 6.869 -1.2406 -0.8911 -4.0096 100DOPC C217 4644 3.236 8.167 6.735 -0.3439 0.2111 0.0218 100DOPC H17R 4645 3.206 8.273 6.720 -0.3700 0.1404 -0.4265 100DOPC H17S 4646 3.146 8.114 6.772 0.7750 -0.4294 2.0099 100DOPC C218 4647 3.266 8.111 6.599 -0.1551 0.9093 0.4822 100DOPC H18R 4648 3.306 8.007 6.594 0.8240 1.3022 -0.0858 100DOPC H18S 4649 3.349 8.167 6.550 1.0949 -2.7438 -2.0590 100DOPC H18T 4650 3.185 8.127 6.526 0.2473 1.3261 0.1233 100DOPC C33 4651 3.953 7.500 7.569 0.0896 0.7243 -0.1451 100DOPC H3X 4652 3.978 7.421 7.642 -2.2827 0.5852 0.6115 100DOPC H3Y 4653 3.925 7.591 7.626 -0.6612 -0.5570 1.6197 100DOPC C34 4654 4.083 7.506 7.477 0.6852 0.3852 -0.5540 100DOPC H4X 4655 4.105 7.401 7.449 -0.8160 0.1762 -1.0383 100DOPC H4Y 4656 4.172 7.537 7.536 0.7117 0.0502 -0.4150 100DOPC C35 4657 4.056 7.600 7.355 0.2626 0.2257 0.0746 100DOPC H5X 4658 4.078 7.706 7.379 -0.0161 0.6667 -1.5090 100DOPC H5Y 4659 3.947 7.596 7.332 0.3637 -2.2490 -0.2459 100DOPC C36 4660 4.129 7.557 7.225 -0.1134 0.0796 -0.6139 100DOPC H6X 4661 4.230 7.518 7.249 1.4346 2.2497 -3.0718 100DOPC H6Y 4662 4.077 7.475 7.172 -0.6325 0.8773 -1.3784 100DOPC C37 4663 4.150 7.667 7.131 -0.2950 -0.0712 -0.4177 100DOPC H7X 4664 4.057 7.674 7.071 -1.1311 0.4023 0.9061 100DOPC H7Y 4665 4.164 7.759 7.192 -0.2182 -1.3540 1.5940 100DOPC C38 4666 4.269 7.631 7.036 -0.6801 0.3282 -0.0539 100DOPC H8X 4667 4.232 7.556 6.963 -2.0040 1.7085 -0.8534 100DOPC H8Y 4668 4.351 7.581 7.092 -1.4857 -0.4333 0.4526 100DOPC C39 4669 4.317 7.753 6.955 0.1658 0.0289 0.5416 100DOPC H9X 4670 4.370 7.825 7.020 -0.4634 -1.2023 2.5215 100DOPC C310 4671 4.300 7.771 6.828 0.1617 0.7990 0.2752 100DOPC H10X 4672 4.335 7.864 6.779 1.6455 -0.2481 -0.7473 100DOPC C311 4673 4.230 7.682 6.725 -0.0722 0.0305 -0.3469 100DOPC H11X 4674 4.146 7.622 6.766 0.6617 -0.1987 0.8904 100DOPC H11Y 4675 4.306 7.610 6.687 0.6744 -0.5060 1.9370 100DOPC C312 4676 4.175 7.781 6.616 -0.4302 -0.0924 -0.9188 100DOPC H12X 4677 4.262 7.838 6.577 0.1333 -0.0492 0.3464 100DOPC H12Y 4678 4.113 7.859 6.664 0.1023 -1.1004 1.5779 100DOPC C313 4679 4.091 7.703 6.510 -0.4562 0.3085 -0.0244 100DOPC H13X 4680 4.021 7.635 6.563 0.1849 -0.0428 0.3775 100DOPC H13Y 4681 4.027 7.766 6.444 -0.2280 2.8997 2.0755 100DOPC C314 4682 4.181 7.625 6.410 -0.1742 0.1595 0.2242 100DOPC H14X 4683 4.274 7.670 6.368 -0.4515 -0.1464 -0.7436 100DOPC H14Y 4684 4.214 7.537 6.470 1.2868 0.3420 -0.2537 100DOPC C315 4685 4.112 7.560 6.289 -0.3411 0.4630 0.3878 100DOPC H15X 4686 4.048 7.636 6.240 -2.0150 -1.3073 -0.2644 100DOPC H15Y 4687 4.046 7.481 6.331 -1.8791 0.8825 -1.1517 100DOPC C316 4688 4.206 7.487 6.196 0.2088 0.0042 -0.1827 100DOPC H16X 4689 4.294 7.549 6.171 -0.9366 2.8607 2.3476 100DOPC H16Y 4690 4.245 7.402 6.256 -2.3630 -0.1182 1.4680 100DOPC C317 4691 4.143 7.433 6.068 -0.2444 0.4876 -0.1439 100DOPC H17X 4692 4.129 7.323 6.077 1.0997 -0.0853 -3.4629 100DOPC H17Y 4693 4.046 7.486 6.057 -0.3229 0.4082 0.1532 100DOPC C318 4694 4.219 7.449 5.936 -0.2266 -0.1600 0.2693 100DOPC H18X 4695 4.302 7.375 5.939 0.0604 0.1050 -0.9066 100DOPC H18Y 4696 4.156 7.414 5.852 -1.6786 0.6656 0.9812 100DOPC H18Z 4697 4.259 7.549 5.906 2.8342 -1.5377 -0.6680 101DOPC N 4698 10.626 2.979 8.660 -0.0366 0.3837 -0.2024 101DOPC C12 4699 10.487 2.966 8.597 -0.1065 -0.1747 -0.0821 101DOPC H12A 4700 10.415 2.986 8.675 -0.7189 -0.7073 -0.5018 101DOPC H12B 4701 10.471 2.865 8.560 -0.5289 -0.1266 -0.0375 101DOPC C13 4702 10.624 3.108 8.743 -0.2670 0.0936 -0.1365 101DOPC H13A 4703 10.560 3.089 8.828 0.0477 0.4428 0.1826 101DOPC H13B 4704 10.722 3.147 8.763 -0.9157 4.2466 -3.5032 101DOPC H13C 4705 10.575 3.187 8.688 -0.7338 -0.2371 -0.1993 101DOPC C14 4706 10.732 2.988 8.554 0.1155 0.2389 -0.0713 101DOPC H14A 4707 10.753 2.904 8.490 2.5137 0.9778 -0.3375 101DOPC H14B 4708 10.708 3.072 8.490 -3.1565 -0.5840 -0.1116 101DOPC H14C 4709 10.825 3.014 8.601 0.3810 2.2460 -1.5891 101DOPC C15 4710 10.660 2.862 8.752 0.0128 -0.0451 0.2779 101DOPC H15A 4711 10.749 2.876 8.810 -0.2089 -0.3197 0.6857 101DOPC H15B 4712 10.672 2.771 8.695 -0.6424 -0.4414 0.7597 101DOPC H15C 4713 10.579 2.842 8.821 0.3174 -0.5558 0.4925 101DOPC C11 4714 10.442 3.066 8.480 0.3175 0.1017 0.4506 101DOPC H11A 4715 10.381 3.142 8.535 -0.2010 -0.6223 0.8930 101DOPC H11B 4716 10.528 3.126 8.443 0.0461 -0.6863 -1.5699 101DOPC P 4717 10.232 2.942 8.403 0.0131 0.0508 0.4354 101DOPC O13 4718 10.149 3.056 8.440 0.1387 -0.1872 -0.5640 101DOPC O14 4719 10.231 2.821 8.492 0.4834 -0.1861 -0.2558 101DOPC O12 4720 10.377 2.991 8.375 0.6197 0.0447 -0.0094 101DOPC O11 4721 10.174 2.887 8.259 -0.1413 -0.5044 -0.1870 101DOPC C1 4722 10.255 2.821 8.163 -0.5236 1.4459 -0.0833 101DOPC HA 4723 10.200 2.734 8.121 -0.3419 1.3038 -0.0286 101DOPC HB 4724 10.348 2.787 8.212 -0.2695 2.5222 0.2074 101DOPC C2 4725 10.306 2.913 8.051 0.7200 -0.2190 0.3731 101DOPC HS 4726 10.364 2.994 8.100 -0.3596 0.8615 -0.0949 101DOPC O21 4727 10.190 2.964 7.972 0.1631 0.2655 -0.3778 101DOPC C21 4728 10.201 3.082 7.909 -0.5732 0.5073 -0.1528 101DOPC O22 4729 10.289 3.165 7.921 -0.2860 0.7223 -0.1493 101DOPC C22 4730 10.069 3.102 7.829 -0.0381 -0.3802 0.7360 101DOPC H2R 4731 10.066 3.212 7.817 2.5745 -0.0348 2.3259 101DOPC H2S 4732 9.984 3.070 7.893 -1.1641 4.2919 1.9345 101DOPC C3 4733 10.412 2.847 7.955 0.0705 -0.7019 0.2261 101DOPC HX 4734 10.365 2.754 7.915 1.5725 -1.1761 -0.4962 101DOPC HY 4735 10.504 2.814 8.007 0.9309 3.6710 1.8477 101DOPC O31 4736 10.443 2.933 7.843 -0.2197 0.0238 -0.3639 101DOPC C31 4737 10.559 2.991 7.860 -0.0421 -0.6953 -0.1849 101DOPC O32 4738 10.635 2.976 7.952 -0.6671 -0.2333 0.7741 101DOPC C32 4739 10.576 3.090 7.746 0.4269 -0.1236 0.7455 101DOPC H2X 4740 10.534 3.187 7.782 0.1843 0.1589 -0.2580 101DOPC H2Y 4741 10.686 3.091 7.730 0.5119 -0.3131 1.3008 101DOPC C23 4742 10.085 3.037 7.688 -0.0184 -0.9573 0.4208 101DOPC H3R 4743 10.187 3.059 7.651 -0.3366 -2.5267 -1.5356 101DOPC H3S 4744 10.017 3.094 7.621 2.8833 -0.5849 -2.4134 101DOPC C24 4745 10.064 2.890 7.676 -0.0367 -0.0944 0.1388 101DOPC H4R 4746 9.964 2.867 7.633 0.0152 1.3073 -0.7726 101DOPC H4S 4747 10.055 2.836 7.773 -3.0759 -0.8687 -0.4557 101DOPC C25 4748 10.175 2.816 7.594 -0.1436 0.1458 -0.6221 101DOPC H5R 4749 10.144 2.710 7.581 -0.0769 0.2781 -1.9671 101DOPC H5S 4750 10.269 2.814 7.654 -0.3938 -0.6135 -0.2485 101DOPC C26 4751 10.194 2.872 7.451 -0.3626 0.3223 0.0021 101DOPC H6R 4752 10.232 2.976 7.446 1.9997 -0.4785 -0.0566 101DOPC H6S 4753 10.100 2.863 7.392 -1.1433 0.0046 1.2599 101DOPC C27 4754 10.303 2.795 7.374 0.0167 -0.1222 -0.1452 101DOPC H7R 4755 10.294 2.686 7.395 -0.0586 0.3841 2.8767 101DOPC H7S 4756 10.401 2.817 7.421 -0.2756 0.4282 0.2148 101DOPC C28 4757 10.300 2.824 7.222 -0.3475 -0.1070 -0.0405 101DOPC H8R 4758 10.195 2.809 7.188 -0.8421 -0.0793 1.4210 101DOPC H8S 4759 10.372 2.755 7.173 -1.0176 -2.8154 2.4636 101DOPC C29 4760 10.346 2.965 7.196 0.3799 1.2390 0.1656 101DOPC H9R 4761 10.402 3.011 7.279 -0.4923 -1.3717 2.3350 101DOPC C210 4762 10.319 3.031 7.086 -0.5589 0.3540 0.4440 101DOPC H10R 4763 10.364 3.131 7.074 1.1246 -0.3263 0.7292 101DOPC C211 4764 10.223 2.992 6.973 -0.4851 -0.2893 -0.6468 101DOPC H11R 4765 10.156 3.081 6.968 -0.5253 -0.3110 -0.5049 101DOPC H11S 4766 10.155 2.913 7.009 -0.6684 -0.2893 -0.9888 101DOPC C212 4767 10.285 2.960 6.837 0.2068 -0.3371 0.4637 101DOPC H12R 4768 10.375 2.895 6.847 0.4776 0.0955 0.9261 101DOPC H12S 4769 10.319 3.057 6.793 1.4836 -1.5067 -1.2403 101DOPC C213 4770 10.187 2.888 6.748 -0.5335 0.2824 0.4796 101DOPC H13R 4771 10.103 2.961 6.737 -1.2346 -0.0309 3.0701 101DOPC H13S 4772 10.146 2.792 6.786 -0.5602 0.3925 0.7265 101DOPC C214 4773 10.253 2.863 6.610 0.6458 -0.0956 -0.4828 101DOPC H14R 4774 10.322 2.777 6.618 -0.5558 -1.3577 -2.6339 101DOPC H14S 4775 10.304 2.954 6.573 -1.1696 1.3432 0.3629 101DOPC C215 4776 10.153 2.801 6.508 -0.5108 -0.7264 -0.1485 101DOPC H15R 4777 10.057 2.858 6.506 -1.1245 -1.7337 -0.0323 101DOPC H15S 4778 10.124 2.702 6.550 -3.1617 -0.3519 -0.8711 101DOPC C216 4779 10.225 2.782 6.375 -0.8674 0.6553 -0.8976 101DOPC H16R 4780 10.301 2.702 6.387 -1.5953 -0.2833 -2.3058 101DOPC H16S 4781 10.271 2.879 6.345 1.2234 -0.4036 -1.2871 101DOPC C217 4782 10.118 2.748 6.267 -0.1579 0.3840 0.2426 101DOPC H17R 4783 10.169 2.769 6.170 -0.1763 3.0024 0.7158 101DOPC H17S 4784 10.032 2.818 6.272 0.7640 1.4893 1.4857 101DOPC C218 4785 10.060 2.607 6.273 0.0732 -0.5625 0.2390 101DOPC H18R 4786 10.141 2.530 6.280 0.3228 -0.6679 -2.5052 101DOPC H18S 4787 9.992 2.587 6.187 -0.6675 1.0775 0.4177 101DOPC H18T 4788 10.011 2.597 6.372 -0.9290 0.4455 -0.1345 101DOPC C33 4789 10.524 3.055 7.599 0.3194 0.6263 0.0301 101DOPC H3X 4790 10.413 3.050 7.604 0.4129 -1.6111 1.3732 101DOPC H3Y 4791 10.543 2.946 7.594 -3.3908 -0.1247 -0.8190 101DOPC C34 4792 10.571 3.138 7.479 -0.1353 0.5669 0.2916 101DOPC H4X 4793 10.544 3.094 7.381 -0.1198 -0.2417 0.6409 101DOPC H4Y 4794 10.682 3.138 7.482 -0.1074 0.6313 -0.6130 101DOPC C35 4795 10.530 3.280 7.466 0.2710 -0.8842 -0.1028 101DOPC H5X 4796 10.549 3.343 7.555 -0.2381 0.7140 -1.0835 101DOPC H5Y 4797 10.421 3.289 7.443 0.5619 2.3924 -0.6629 101DOPC C36 4798 10.602 3.348 7.353 0.3021 -0.0175 0.0231 101DOPC H6X 4799 10.713 3.349 7.368 0.2325 -0.3743 0.5872 101DOPC H6Y 4800 10.585 3.293 7.258 0.3799 0.8808 -0.5332 101DOPC C37 4801 10.572 3.491 7.336 0.3000 0.0252 0.0988 101DOPC H7X 4802 10.622 3.519 7.240 0.5227 2.2528 0.7924 101DOPC H7Y 4803 10.466 3.526 7.331 1.0502 2.3646 -0.7383 101DOPC C38 4804 10.642 3.587 7.438 0.5583 -0.3545 0.0664 101DOPC H8X 4805 10.742 3.540 7.453 1.3031 0.7738 -1.1809 101DOPC H8Y 4806 10.586 3.577 7.533 -1.5685 0.0377 -1.0855 101DOPC C39 4807 10.649 3.731 7.392 -0.3206 -0.2578 0.9114 101DOPC H9X 4808 10.751 3.770 7.407 -0.0656 -0.9987 1.1772 101DOPC C310 4809 10.566 3.797 7.314 0.8033 -0.6049 0.0452 101DOPC H10X 4810 10.585 3.903 7.291 0.6551 -0.5592 0.1271 101DOPC C311 4811 10.424 3.776 7.268 -0.0174 -0.7968 -0.6120 101DOPC H11X 4812 10.368 3.705 7.332 1.0564 0.7494 2.2150 101DOPC H11Y 4813 10.417 3.741 7.163 2.5721 0.4412 -1.2696 101DOPC C312 4814 10.358 3.914 7.292 -0.1194 -0.1851 0.3222 101DOPC H12X 4815 10.399 3.990 7.221 -0.2459 -1.3534 -1.0539 101DOPC H12Y 4816 10.363 3.959 7.393 1.8518 0.7790 -0.1559 101DOPC C313 4817 10.205 3.910 7.259 -0.8254 0.0215 0.1166 101DOPC H13X 4818 10.166 3.833 7.328 -0.0172 0.5294 1.1692 101DOPC H13Y 4819 10.168 4.011 7.288 1.0306 1.0974 -1.0395 101DOPC C314 4820 10.162 3.871 7.118 -0.2743 0.6638 0.5799 101DOPC H14X 4821 10.220 3.937 7.051 0.7807 0.2404 1.0638 101DOPC H14Y 4822 10.196 3.769 7.094 0.2086 1.2817 -1.5363 101DOPC C315 4823 10.016 3.900 7.082 0.4887 -0.1719 0.0697 101DOPC H15X 4824 10.014 3.936 6.977 -0.7429 3.1999 1.1148 101DOPC H15Y 4825 9.981 3.980 7.150 0.8086 -2.6343 3.3545 101DOPC C316 4826 9.926 3.782 7.104 0.3752 -0.1678 0.0491 101DOPC H16X 4827 9.956 3.694 7.043 0.0314 -0.0143 -0.3495 101DOPC H16Y 4828 9.937 3.745 7.208 -3.5747 0.0362 0.6791 101DOPC C317 4829 9.778 3.813 7.084 0.3043 -0.6031 -0.3057 101DOPC H17X 4830 9.713 3.727 7.111 -0.9531 0.6481 0.8182 101DOPC H17Y 4831 9.747 3.894 7.153 0.0059 -1.6997 0.8694 101DOPC C318 4832 9.741 3.845 6.940 0.4918 0.2688 -0.3231 101DOPC H18X 4833 9.745 3.757 6.873 1.1726 0.2702 -0.2883 101DOPC H18Y 4834 9.634 3.871 6.950 0.2466 -1.0058 0.5351 101DOPC H18Z 4835 9.799 3.927 6.891 0.3843 -0.1820 -1.2253 102DOPC N 4836 7.487 6.458 8.873 -0.7207 -0.7529 -0.1011 102DOPC C12 4837 7.603 6.556 8.854 -0.2143 -0.8894 0.9838 102DOPC H12A 4838 7.624 6.612 8.943 0.8519 3.1897 -1.5895 102DOPC H12B 4839 7.578 6.621 8.772 2.1871 -0.1396 0.7574 102DOPC C13 4840 7.506 6.348 8.975 0.1852 -0.8941 0.4815 102DOPC H13A 4841 7.493 6.380 9.078 0.0285 0.9328 -0.0726 102DOPC H13B 4842 7.426 6.276 8.969 0.3024 -0.8709 -2.7746 102DOPC H13C 4843 7.601 6.300 8.958 1.2699 1.2240 0.2257 102DOPC C14 4844 7.451 6.391 8.741 -0.3607 -0.2573 -0.3393 102DOPC H14A 4845 7.545 6.359 8.699 -0.5275 -1.0611 -0.1127 102DOPC H14B 4846 7.387 6.304 8.731 -0.8065 0.2810 -2.8872 102DOPC H14C 4847 7.417 6.465 8.669 0.7170 0.6477 0.0426 102DOPC C15 4848 7.365 6.539 8.906 0.6930 0.4410 0.7299 102DOPC H15A 4849 7.282 6.477 8.935 0.2456 -0.0338 -1.3867 102DOPC H15B 4850 7.328 6.600 8.825 -0.3376 1.9419 2.2542 102DOPC H15C 4851 7.380 6.606 8.990 0.7423 -0.5584 1.5358 102DOPC C11 4852 7.740 6.493 8.816 0.5093 0.2443 0.0059 102DOPC H11A 4853 7.825 6.565 8.823 -0.2360 1.2790 -1.0646 102DOPC H11B 4854 7.773 6.427 8.899 0.9019 -0.9254 -1.0362 102DOPC P 4855 7.839 6.312 8.652 -0.2941 0.2245 0.1395 102DOPC O13 4856 7.772 6.182 8.641 -0.6622 0.3320 -0.6755 102DOPC O14 4857 7.952 6.325 8.739 -0.3162 -0.8140 -0.5523 102DOPC O12 4858 7.736 6.425 8.685 0.0259 0.0118 0.0327 102DOPC O11 4859 7.895 6.344 8.508 -0.4234 -0.1538 0.0248 102DOPC C1 4860 7.894 6.469 8.447 -0.4451 0.0907 0.8148 102DOPC HA 4861 7.900 6.549 8.524 1.1462 0.1795 0.6440 102DOPC HB 4862 7.796 6.470 8.396 -0.1919 -0.8665 0.2920 102DOPC C2 4863 8.020 6.481 8.348 1.2772 -0.4133 -0.0586 102DOPC HS 4864 8.030 6.591 8.336 0.1235 -0.2983 -0.1380 102DOPC O21 4865 7.989 6.403 8.233 0.6906 0.2277 0.9362 102DOPC C21 4866 8.022 6.450 8.117 -0.8197 1.3631 0.2907 102DOPC O22 4867 8.071 6.559 8.092 -0.4391 0.2762 0.5405 102DOPC C22 4868 7.993 6.337 8.012 -0.6085 0.5046 0.6657 102DOPC H2R 4869 7.896 6.288 8.032 -1.8224 2.4324 -0.1989 102DOPC H2S 4870 8.084 6.274 8.024 -1.2430 -0.3954 0.8491 102DOPC C3 4871 8.148 6.419 8.411 0.2966 0.2737 -0.2318 102DOPC HX 4872 8.128 6.312 8.431 1.0540 -0.0785 -1.2592 102DOPC HY 4873 8.163 6.450 8.517 1.0347 -2.3323 0.4959 102DOPC O31 4874 8.271 6.432 8.349 0.5479 0.3700 -0.1326 102DOPC C31 4875 8.333 6.549 8.350 -0.4070 0.0260 -0.2927 102DOPC O32 4876 8.305 6.639 8.426 -0.2012 0.5489 -0.1062 102DOPC C32 4877 8.442 6.547 8.243 -0.3289 0.7942 0.2039 102DOPC H2X 4878 8.519 6.624 8.264 0.4935 0.0523 -0.0377 102DOPC H2Y 4879 8.500 6.453 8.259 1.7235 1.9789 0.0511 102DOPC C23 4880 7.994 6.389 7.867 -0.4659 -0.3210 0.3003 102DOPC H3R 4881 7.994 6.307 7.792 -1.6227 1.0500 -1.3030 102DOPC H3S 4882 8.080 6.458 7.853 -0.0450 -0.5677 1.5809 102DOPC C24 4883 7.868 6.465 7.845 -0.0361 0.3145 0.1432 102DOPC H4R 4884 7.873 6.563 7.897 1.1887 1.0354 -1.2592 102DOPC H4S 4885 7.780 6.410 7.886 -0.6646 0.3403 -1.1306 102DOPC C25 4886 7.833 6.485 7.696 -0.5789 0.1911 -0.2436 102DOPC H5R 4887 7.849 6.381 7.661 -0.4282 0.2962 -0.4896 102DOPC H5S 4888 7.902 6.543 7.632 -1.1659 0.7356 -0.3946 102DOPC C26 4889 7.694 6.545 7.682 -0.2473 0.6030 -0.4628 102DOPC H6R 4890 7.689 6.654 7.702 -0.5264 0.5428 -0.1975 102DOPC H6S 4891 7.626 6.503 7.759 0.5170 0.2188 0.0080 102DOPC C27 4892 7.618 6.504 7.552 -0.0994 -0.5121 0.6506 102DOPC H7R 4893 7.521 6.559 7.545 0.1276 -0.0135 1.2933 102DOPC H7S 4894 7.605 6.394 7.559 -1.2988 -0.3572 1.1253 102DOPC C28 4895 7.697 6.539 7.423 -0.0375 0.3244 -0.4393 102DOPC H8R 4896 7.801 6.502 7.433 -0.1038 -0.5106 -2.3690 102DOPC H8S 4897 7.705 6.650 7.426 2.1931 0.2136 -0.7059 102DOPC C29 4898 7.611 6.488 7.312 -0.0704 -0.0983 -0.0966 102DOPC H9R 4899 7.516 6.543 7.308 0.3715 0.7092 0.2675 102DOPC C210 4900 7.638 6.377 7.244 -0.0155 0.4244 0.2198 102DOPC H10R 4901 7.580 6.367 7.151 -0.2272 1.4855 0.2241 102DOPC C211 4902 7.764 6.295 7.264 0.3218 -0.0587 0.2638 102DOPC H11R 4903 7.730 6.189 7.266 0.9752 -0.2707 2.3341 102DOPC H11S 4904 7.812 6.293 7.364 2.7144 -0.7326 -0.8449 102DOPC C212 4905 7.881 6.315 7.166 0.0606 -0.2467 -0.5110 102DOPC H12R 4906 7.964 6.244 7.186 -1.7802 -2.2862 0.2677 102DOPC H12S 4907 7.922 6.418 7.173 0.4254 -0.1410 -3.1378 102DOPC C213 4908 7.840 6.286 7.021 0.2818 -0.6388 -0.3580 102DOPC H13R 4909 7.784 6.369 6.972 0.1745 -0.7338 -0.3962 102DOPC H13S 4910 7.782 6.192 7.026 -0.2622 -0.2304 2.4352 102DOPC C214 4911 7.953 6.270 6.914 -0.2447 0.3244 -0.5618 102DOPC H14R 4912 8.033 6.347 6.922 -0.3323 0.2607 1.3390 102DOPC H14S 4913 7.895 6.293 6.822 -1.6797 -1.0373 -0.0399 102DOPC C215 4914 8.005 6.124 6.906 0.4621 0.4110 -0.0942 102DOPC H15R 4915 7.920 6.052 6.914 0.9143 -0.2383 -0.9695 102DOPC H15S 4916 8.072 6.113 6.994 1.1836 2.0814 -0.3919 102DOPC C216 4917 8.075 6.100 6.779 -0.6663 1.0205 0.0368 102DOPC H16R 4918 8.117 6.193 6.736 -0.9862 1.2719 0.2601 102DOPC H16S 4919 7.997 6.070 6.705 1.9144 -1.2268 -1.9972 102DOPC C217 4920 8.180 5.985 6.788 0.2039 -0.5877 0.1868 102DOPC H17R 4921 8.150 5.884 6.822 0.7442 -0.3123 1.5903 102DOPC H17S 4922 8.252 6.027 6.862 1.1776 -2.0809 0.1253 102DOPC C218 4923 8.248 5.962 6.654 -0.9448 -0.3809 -0.3543 102DOPC H18R 4924 8.309 6.050 6.624 -0.6106 -1.2036 -2.1731 102DOPC H18S 4925 8.177 5.929 6.576 -2.1301 -2.1551 1.3734 102DOPC H18T 4926 8.321 5.881 6.675 -0.0093 1.3111 4.1568 102DOPC C33 4927 8.378 6.560 8.100 0.1674 0.5940 0.3853 102DOPC H3X 4928 8.302 6.641 8.107 -0.4684 -0.1364 4.6549 102DOPC H3Y 4929 8.317 6.469 8.082 1.5308 0.2988 -3.8477 102DOPC C34 4930 8.470 6.591 7.985 0.1715 -0.3707 0.6290 102DOPC H4X 4931 8.537 6.504 7.967 0.7847 -0.2469 2.2061 102DOPC H4Y 4932 8.526 6.685 8.005 -0.2588 0.4366 -1.7045 102DOPC C35 4933 8.384 6.621 7.854 -0.1268 0.2130 -0.5782 102DOPC H5X 4934 8.339 6.720 7.876 -1.5028 -0.6299 0.6082 102DOPC H5Y 4935 8.307 6.543 7.835 0.9786 -0.7226 -1.3734 102DOPC C36 4936 8.469 6.626 7.726 0.0434 -0.0306 -0.6086 102DOPC H6X 4937 8.549 6.700 7.747 0.2043 -0.3779 0.0431 102DOPC H6Y 4938 8.521 6.531 7.702 1.8399 0.9648 -0.8404 102DOPC C37 4939 8.378 6.671 7.614 -0.1289 0.5409 -0.2521 102DOPC H7X 4940 8.294 6.599 7.620 0.8192 -0.5092 1.9736 102DOPC H7Y 4941 8.330 6.771 7.623 -3.7562 -1.0883 0.3267 102DOPC C38 4942 8.437 6.659 7.471 0.0436 -0.3315 0.3898 102DOPC H8X 4943 8.348 6.667 7.405 0.3453 0.1782 0.0346 102DOPC H8Y 4944 8.502 6.569 7.471 1.4892 0.6569 -0.5794 102DOPC C39 4945 8.522 6.769 7.428 -0.5755 0.0944 -0.0060 102DOPC H9X 4946 8.584 6.809 7.510 1.6945 -2.7042 -0.2086 102DOPC C310 4947 8.514 6.842 7.315 -0.2098 0.5779 -0.2514 102DOPC H10X 4948 8.579 6.930 7.301 0.7087 -0.0734 -0.1384 102DOPC C311 4949 8.427 6.824 7.189 -0.1476 -0.1465 -0.1097 102DOPC H11X 4950 8.421 6.915 7.126 0.3967 -0.4069 -0.5538 102DOPC H11Y 4951 8.326 6.784 7.213 -0.5052 0.7259 -0.1329 102DOPC C312 4952 8.489 6.704 7.112 0.2136 -0.7863 0.1554 102DOPC H12X 4953 8.414 6.655 7.045 -1.3310 1.1894 0.3187 102DOPC H12Y 4954 8.518 6.631 7.191 1.7481 -0.9341 -0.5137 102DOPC C313 4955 8.614 6.749 7.029 0.0537 0.4183 0.9168 102DOPC H13X 4956 8.700 6.796 7.082 2.2002 -1.1675 -0.9081 102DOPC H13Y 4957 8.664 6.659 6.986 -0.2314 0.5953 0.2041 102DOPC C314 4958 8.567 6.850 6.918 -1.1884 0.3292 -0.6421 102DOPC H14X 4959 8.480 6.795 6.876 -0.5164 -2.2393 1.1075 102DOPC H14Y 4960 8.526 6.951 6.943 1.1805 0.7920 1.8352 102DOPC C315 4961 8.664 6.863 6.799 0.4836 0.2676 -1.0260 102DOPC H15X 4962 8.712 6.763 6.803 0.3899 0.2315 2.6400 102DOPC H15Y 4963 8.743 6.941 6.810 0.1144 0.5406 -0.2567 102DOPC C316 4964 8.581 6.870 6.669 0.2482 -0.0430 0.4048 102DOPC H16X 4965 8.501 6.793 6.669 -0.6911 0.9063 0.0450 102DOPC H16Y 4966 8.536 6.971 6.653 0.2451 -0.1405 -0.2190 102DOPC C317 4967 8.673 6.856 6.541 0.1263 0.3761 0.4828 102DOPC H17X 4968 8.767 6.899 6.581 -0.3928 -0.2798 2.5873 102DOPC H17Y 4969 8.688 6.747 6.526 1.2964 0.3847 1.4523 102DOPC C318 4970 8.634 6.931 6.414 0.5446 0.2949 -0.5322 102DOPC H18X 4971 8.543 6.886 6.369 1.1428 -0.9070 -0.5913 102DOPC H18Y 4972 8.618 7.038 6.440 -2.3096 0.5625 -2.9380 102DOPC H18Z 4973 8.716 6.915 6.341 1.3852 -1.5401 0.7370 103DOPC N 4974 4.336 2.114 7.935 0.3912 -0.2379 -0.3784 103DOPC C12 4975 4.190 2.072 7.947 -1.1774 0.2344 -0.4410 103DOPC H12A 4976 4.166 1.998 7.871 -1.8325 -1.4379 1.2895 103DOPC H12B 4977 4.124 2.157 7.937 -0.8170 0.6406 0.5194 103DOPC C13 4978 4.387 2.214 8.036 0.1558 -0.9026 0.4345 103DOPC H13A 4979 4.320 2.299 8.026 1.2863 0.1197 1.1746 103DOPC H13B 4980 4.391 2.187 8.140 2.3141 -0.3534 0.5583 103DOPC H13C 4981 4.487 2.239 8.002 -0.8376 2.1352 -0.6535 103DOPC C14 4982 4.348 2.179 7.797 -0.0761 -0.2614 -0.9405 103DOPC H14A 4983 4.276 2.259 7.783 0.8357 1.1537 1.8441 103DOPC H14B 4984 4.445 2.223 7.785 0.2045 0.1353 2.0170 103DOPC H14C 4985 4.338 2.103 7.720 -0.9993 -0.9554 -0.1720 103DOPC C15 4986 4.420 1.993 7.941 -0.9932 0.1167 0.6750 103DOPC H15A 4987 4.412 1.942 8.036 -0.8626 0.2751 0.7697 103DOPC H15B 4988 4.524 2.011 7.921 -1.4002 0.9380 -0.8613 103DOPC H15C 4989 4.390 1.919 7.868 -1.4898 0.1852 0.8002 103DOPC C11 4990 4.138 2.003 8.081 0.6704 0.2750 -0.0276 103DOPC H11A 4991 4.144 2.077 8.164 -0.5556 -0.0736 0.3925 103DOPC H11B 4992 4.029 1.991 8.065 0.6455 2.2674 -1.9218 103DOPC P 4993 4.170 1.745 8.067 -0.3644 -0.4173 -0.0177 103DOPC O13 4994 4.078 1.671 8.156 -0.0366 0.5124 -0.3068 103DOPC O14 4995 4.292 1.666 8.038 0.1122 0.2184 -0.0854 103DOPC O12 4996 4.207 1.888 8.126 -0.0716 0.4623 -0.3377 103DOPC O11 4997 4.099 1.785 7.930 0.1038 -0.5277 -0.8585 103DOPC C1 4998 3.954 1.767 7.920 0.1216 0.3906 1.1266 103DOPC HA 4999 3.908 1.854 7.869 -0.2540 -2.5582 -4.3657 103DOPC HB 5000 3.906 1.732 8.013 -0.1717 -0.3222 0.7161 103DOPC C2 5001 3.910 1.646 7.816 -0.0426 -0.0096 -0.3629 103DOPC HS 5002 3.960 1.556 7.860 -1.5731 -1.1032 -0.8093 103DOPC O21 5003 3.965 1.682 7.687 0.4305 0.0254 -0.0635 103DOPC C21 5004 3.970 1.578 7.605 -1.0441 -0.1985 -0.1826 103DOPC O22 5005 3.970 1.458 7.640 -0.4293 -0.3610 0.1845 103DOPC C22 5006 3.997 1.612 7.455 -0.2001 -0.3105 0.4540 103DOPC H2R 5007 4.034 1.527 7.394 1.3041 1.3487 -1.0911 103DOPC H2S 5008 4.082 1.684 7.452 0.1808 -0.7991 -1.9120 103DOPC C3 5009 3.759 1.631 7.812 -0.4008 1.2811 -0.0774 103DOPC HX 5010 3.729 1.730 7.771 -1.6994 0.4093 -1.3379 103DOPC HY 5011 3.720 1.619 7.915 1.5222 2.2774 0.7994 103DOPC O31 5012 3.706 1.528 7.716 -0.4209 0.3242 0.1852 103DOPC C31 5013 3.685 1.406 7.771 -0.5659 0.1471 -0.0151 103DOPC O32 5014 3.703 1.382 7.894 0.3271 -0.0901 -0.0890 103DOPC C32 5015 3.642 1.311 7.659 -0.2297 0.1556 -0.0100 103DOPC H2X 5016 3.542 1.274 7.691 -0.4380 1.1466 0.5186 103DOPC H2Y 5017 3.635 1.377 7.570 1.7088 0.8993 0.3338 103DOPC C23 5018 3.879 1.682 7.395 0.6338 -0.3411 0.1097 103DOPC H3R 5019 3.924 1.758 7.327 -1.3290 1.4949 0.7578 103DOPC H3S 5020 3.824 1.743 7.470 1.5580 0.1180 0.4329 103DOPC C24 5021 3.783 1.593 7.320 -0.0589 0.1882 0.5811 103DOPC H4R 5022 3.762 1.507 7.387 -0.0609 -0.6034 -0.4080 103DOPC H4S 5023 3.832 1.550 7.230 0.7560 1.0383 0.6084 103DOPC C25 5024 3.646 1.642 7.264 -0.4986 -0.4239 0.4470 103DOPC H5R 5025 3.658 1.718 7.184 -0.8989 -0.1978 0.5965 103DOPC H5S 5026 3.602 1.700 7.348 0.0125 -2.0566 1.9104 103DOPC C26 5027 3.558 1.529 7.235 0.0954 0.5041 -0.3681 103DOPC H6R 5028 3.529 1.467 7.322 1.7214 -0.5624 -0.5465 103DOPC H6S 5029 3.606 1.450 7.173 1.4072 -1.4625 2.9044 103DOPC C27 5030 3.418 1.558 7.196 -0.2852 -0.4646 0.5457 103DOPC H7R 5031 3.362 1.611 7.276 -0.8534 -1.2729 0.6909 103DOPC H7S 5032 3.365 1.461 7.183 0.4832 -0.6066 -2.1117 103DOPC C28 5033 3.397 1.624 7.054 0.0739 0.2359 0.1488 103DOPC H8R 5034 3.448 1.723 7.052 0.2287 0.2783 2.5537 103DOPC H8S 5035 3.289 1.640 7.036 0.1786 -0.2076 -0.8878 103DOPC C29 5036 3.466 1.558 6.939 0.0881 0.0333 -0.3410 103DOPC H9R 5037 3.571 1.533 6.960 -0.2065 0.5497 2.0152 103DOPC C210 5038 3.409 1.521 6.822 0.0626 0.0867 0.5791 103DOPC H10R 5039 3.468 1.478 6.739 -2.4245 -0.4927 -0.9987 103DOPC C211 5040 3.273 1.549 6.767 0.2303 -0.2065 0.1628 103DOPC H11R 5041 3.186 1.528 6.833 0.4810 2.0348 1.2888 103DOPC H11S 5042 3.254 1.475 6.686 -3.4357 1.4194 -0.6555 103DOPC C212 5043 3.255 1.694 6.712 -0.1433 0.8664 0.3680 103DOPC H12R 5044 3.294 1.763 6.789 2.7819 -1.2667 0.9788 103DOPC H12S 5045 3.147 1.719 6.703 -0.5208 -0.2976 1.3868 103DOPC C213 5046 3.329 1.721 6.575 0.2665 -0.2253 0.6693 103DOPC H13R 5047 3.433 1.683 6.590 0.7596 0.2355 -1.3112 103DOPC H13S 5048 3.326 1.831 6.562 1.9253 -0.2833 -0.6554 103DOPC C214 5049 3.265 1.629 6.462 -0.1542 -0.4668 -0.2460 103DOPC H14R 5050 3.155 1.619 6.477 0.1050 -1.0636 1.4598 103DOPC H14S 5051 3.303 1.530 6.493 1.1169 0.2762 0.6878 103DOPC C215 5052 3.305 1.671 6.330 0.1211 -0.0251 0.0729 103DOPC H15R 5053 3.287 1.584 6.263 1.0249 -1.1912 1.2918 103DOPC H15S 5054 3.415 1.686 6.323 0.1483 -0.7647 -5.0447 103DOPC C216 5055 3.237 1.797 6.279 0.3032 -0.1030 1.1086 103DOPC H16R 5056 3.264 1.882 6.344 1.5007 0.3415 0.0663 103DOPC H16S 5057 3.126 1.792 6.285 0.2297 -0.6154 -0.3489 103DOPC C217 5058 3.265 1.823 6.127 0.1104 0.3482 0.4029 103DOPC H17R 5059 3.376 1.820 6.119 0.0192 0.9739 -2.0285 103DOPC H17S 5060 3.211 1.913 6.088 0.5623 0.6863 0.5545 103DOPC C218 5061 3.218 1.723 6.013 0.1032 0.7036 0.2637 103DOPC H18R 5062 3.228 1.777 5.916 -0.2108 -1.6104 -1.1190 103DOPC H18S 5063 3.113 1.687 6.021 0.8836 -1.4925 1.4409 103DOPC H18T 5064 3.279 1.631 6.009 -0.6140 0.2649 -1.1970 103DOPC C33 5065 3.744 1.198 7.627 -0.0105 0.1688 0.0257 103DOPC H3X 5066 3.749 1.127 7.712 1.9847 0.3391 0.1058 103DOPC H3Y 5067 3.839 1.249 7.600 0.7348 -1.9346 -1.6400 103DOPC C34 5068 3.703 1.116 7.506 -0.4965 0.7339 -0.3107 103DOPC H4X 5069 3.604 1.077 7.536 -0.6488 0.6674 -0.8896 103DOPC H4Y 5070 3.772 1.029 7.506 -1.7469 -0.2884 0.6128 103DOPC C35 5071 3.702 1.196 7.380 0.6083 0.0382 0.0469 103DOPC H5X 5072 3.790 1.264 7.368 1.4664 -1.2026 -0.9439 103DOPC H5Y 5073 3.621 1.272 7.385 2.1325 1.7253 0.5878 103DOPC C36 5074 3.711 1.121 7.249 0.2184 0.4417 0.5077 103DOPC H6X 5075 3.712 1.184 7.158 -0.4334 -2.1363 -1.4204 103DOPC H6Y 5076 3.801 1.056 7.248 1.5737 2.2241 -1.4007 103DOPC C37 5077 3.582 1.033 7.236 0.1884 0.1553 0.5720 103DOPC H7X 5078 3.564 0.965 7.322 0.5413 -0.7679 -0.0664 103DOPC H7Y 5079 3.492 1.098 7.234 2.1735 3.0924 -0.8876 103DOPC C38 5080 3.585 0.952 7.104 0.1118 0.1301 -0.6276 103DOPC H8X 5081 3.672 0.884 7.097 0.2151 0.3661 -1.8614 103DOPC H8Y 5082 3.608 1.027 7.026 1.5770 -1.4474 -1.8001 103DOPC C39 5083 3.461 0.873 7.073 0.0867 -0.8686 -0.2098 103DOPC H9X 5084 3.473 0.764 7.077 -0.5125 -0.9273 0.2239 103DOPC C310 5085 3.360 0.927 6.999 0.1055 0.5574 -0.4047 103DOPC H10X 5086 3.275 0.859 6.982 -0.5704 0.4876 2.6686 103DOPC C311 5087 3.343 1.073 6.977 0.3517 -0.4706 0.5259 103DOPC H11X 5088 3.361 1.095 6.870 -1.6184 -1.7514 -0.1115 103DOPC H11Y 5089 3.412 1.135 7.039 -0.6446 1.3244 -0.0727 103DOPC C312 5090 3.201 1.113 7.018 -0.1857 0.1790 0.4202 103DOPC H12X 5091 3.168 1.071 7.116 -1.2202 -2.6642 -1.0367 103DOPC H12Y 5092 3.126 1.056 6.959 -0.2382 -1.5352 2.0542 103DOPC C313 5093 3.157 1.256 6.987 -0.0886 -0.6889 0.2493 103DOPC H13X 5094 3.222 1.330 7.038 1.7951 -0.3414 -2.4194 103DOPC H13Y 5095 3.181 1.269 6.879 1.5932 -1.6721 0.4793 103DOPC C314 5096 3.007 1.281 7.018 0.4024 -0.0840 0.1915 103DOPC H14X 5097 2.943 1.194 6.992 -0.6913 -0.5230 3.8720 103DOPC H14Y 5098 2.989 1.287 7.127 0.0620 0.4592 0.1133 103DOPC C315 5099 2.942 1.410 6.971 -0.3196 -0.2430 -1.4275 103DOPC H15X 5100 3.006 1.499 6.989 -2.0848 1.4952 -3.1842 103DOPC H15Y 5101 2.850 1.429 7.032 -0.2639 -1.0194 -1.0798 103DOPC C316 5102 2.919 1.410 6.823 0.4173 -0.0723 -0.5600 103DOPC H16X 5103 3.010 1.375 6.768 3.1530 1.1505 2.8239 103DOPC H16Y 5104 2.836 1.339 6.803 -1.2516 1.5658 0.2285 103DOPC C317 5105 2.876 1.550 6.765 0.2523 -0.0700 0.0560 103DOPC H17X 5106 2.958 1.621 6.788 -1.3887 1.1940 2.4718 103DOPC H17Y 5107 2.885 1.543 6.654 2.8194 -0.3529 0.2277 103DOPC C318 5108 2.742 1.610 6.806 0.2174 0.6042 0.0001 103DOPC H18X 5109 2.704 1.668 6.719 -0.8797 0.5080 0.4021 103DOPC H18Y 5110 2.670 1.528 6.827 1.3752 -0.4004 0.1496 103DOPC H18Z 5111 2.748 1.666 6.901 0.7819 -1.7132 1.4190 104DOPC N 5112 3.434 3.443 8.316 0.0582 0.3282 -0.3617 104DOPC C12 5113 3.373 3.582 8.303 -0.9026 -0.3252 0.0826 104DOPC H12A 5114 3.410 3.628 8.213 3.9939 0.9771 2.4313 104DOPC H12B 5115 3.415 3.649 8.376 0.7446 -1.0441 -0.1594 104DOPC C13 5116 3.580 3.455 8.344 0.5623 0.0330 0.6567 104DOPC H13A 5117 3.630 3.359 8.336 1.1319 0.4535 -1.5016 104DOPC H13B 5118 3.618 3.515 8.263 1.0059 1.6002 1.9805 104DOPC H13C 5119 3.613 3.504 8.435 2.9175 1.1570 -0.7076 104DOPC C14 5120 3.392 3.358 8.200 -0.3149 -0.0233 0.2171 104DOPC H14A 5121 3.432 3.400 8.109 -1.5567 0.9776 0.0994 104DOPC H14B 5122 3.431 3.259 8.215 1.0000 0.1930 -1.4104 104DOPC H14C 5123 3.286 3.348 8.181 -0.1538 -0.1561 -0.6692 104DOPC C15 5124 3.384 3.354 8.434 -0.8316 0.0281 -0.0547 104DOPC H15A 5125 3.277 3.367 8.439 -0.6017 2.5560 -0.5985 104DOPC H15B 5126 3.427 3.401 8.522 -1.0286 0.4557 -0.1850 104DOPC H15C 5127 3.411 3.250 8.431 -1.1436 -0.1014 1.0712 104DOPC C11 5128 3.215 3.594 8.313 -0.3836 -0.4501 -0.7294 104DOPC H11A 5129 3.187 3.532 8.401 2.3733 0.2017 0.7362 104DOPC H11B 5130 3.198 3.696 8.352 -0.1296 -1.4443 2.2276 104DOPC P 5131 3.002 3.503 8.213 -0.4613 -0.2037 -0.0601 104DOPC O13 5132 2.918 3.624 8.226 0.1540 -0.1240 0.6336 104DOPC O14 5133 2.991 3.399 8.315 -0.5700 0.2364 0.0679 104DOPC O12 5134 3.149 3.554 8.191 -0.6411 0.1968 -0.2363 104DOPC O11 5135 2.965 3.431 8.083 -0.0169 0.5053 0.6752 104DOPC C1 5136 3.058 3.438 7.972 0.5262 0.2399 -0.8829 104DOPC HA 5137 3.159 3.400 7.999 1.0821 2.0194 -0.2617 104DOPC HB 5138 3.068 3.545 7.944 -1.1970 0.4867 -0.6558 104DOPC C2 5139 3.020 3.370 7.836 -0.0382 -0.2091 0.2711 104DOPC HS 5140 3.046 3.262 7.836 0.6326 -0.0794 -1.4394 104DOPC O21 5141 3.080 3.436 7.725 -0.2708 0.1149 0.2661 104DOPC C21 5142 3.201 3.416 7.702 -0.9896 -0.2724 0.3237 104DOPC O22 5143 3.278 3.352 7.772 0.0005 0.0030 0.1713 104DOPC C22 5144 3.244 3.489 7.576 -0.4483 -0.2979 0.5572 104DOPC H2R 5145 3.227 3.596 7.601 -2.0073 -0.0293 -1.4124 104DOPC H2S 5146 3.171 3.459 7.498 -1.5946 -0.3645 1.6168 104DOPC C3 5147 2.866 3.385 7.833 -0.2861 -0.3070 -0.4916 104DOPC HX 5148 2.830 3.487 7.857 -1.0609 -1.2653 2.9292 104DOPC HY 5149 2.820 3.319 7.909 -2.2495 -0.0675 -1.3919 104DOPC O31 5150 2.829 3.350 7.701 0.7192 -0.4743 -0.8309 104DOPC C31 5151 2.696 3.346 7.675 0.0918 -0.7766 0.0294 104DOPC O32 5152 2.615 3.368 7.763 -0.0796 0.1540 0.9490 104DOPC C32 5153 2.672 3.303 7.531 -0.0399 0.0508 1.2647 104DOPC H2X 5154 2.615 3.209 7.545 -0.4622 0.2797 1.1231 104DOPC H2Y 5155 2.612 3.383 7.481 0.4609 -0.7572 -0.7532 104DOPC C23 5156 3.390 3.458 7.531 0.4726 -0.2555 -0.2861 104DOPC H3R 5157 3.414 3.355 7.496 -2.2723 -0.6987 -1.0807 104DOPC H3S 5158 3.460 3.485 7.613 0.0449 2.5445 -0.7544 104DOPC C24 5159 3.420 3.556 7.415 0.1747 0.7369 -0.7273 104DOPC H4R 5160 3.344 3.636 7.428 -1.3515 -0.5654 -1.2678 104DOPC H4S 5161 3.386 3.505 7.322 -0.3568 -0.7051 0.2273 104DOPC C25 5162 3.559 3.621 7.407 -0.2063 -0.4145 0.3373 104DOPC H5R 5163 3.640 3.545 7.417 1.0697 0.9784 1.0219 104DOPC H5S 5164 3.562 3.696 7.489 -0.2340 0.5217 -0.4980 104DOPC C26 5165 3.595 3.698 7.276 0.0937 0.2211 -0.3055 104DOPC H6R 5166 3.649 3.793 7.297 -1.3107 0.8706 0.5057 104DOPC H6S 5167 3.503 3.734 7.226 -0.1585 1.0137 0.7143 104DOPC C27 5168 3.698 3.613 7.197 -0.8569 0.0719 0.3276 104DOPC H7R 5169 3.701 3.642 7.090 2.7809 -1.4178 -0.1104 104DOPC H7S 5170 3.672 3.505 7.202 -2.6578 0.4081 -0.6910 104DOPC C28 5171 3.841 3.625 7.256 -0.1738 -0.9455 -0.2409 104DOPC H8R 5172 3.832 3.605 7.365 -1.0943 -0.2813 -0.1910 104DOPC H8S 5173 3.867 3.732 7.240 -1.0080 -0.9647 -1.8814 104DOPC C29 5174 3.942 3.527 7.207 -0.0323 -0.4069 0.0204 104DOPC H9R 5175 3.931 3.423 7.240 -0.4655 -0.7360 -1.1048 104DOPC C210 5176 4.040 3.548 7.118 0.5997 -0.2345 0.1059 104DOPC H10R 5177 4.105 3.459 7.110 -1.0994 -1.5205 0.0920 104DOPC C211 5178 4.073 3.671 7.044 1.0640 0.2068 -0.5552 104DOPC H11R 5179 4.175 3.697 7.081 1.8594 -3.6333 0.4040 104DOPC H11S 5180 4.010 3.758 7.075 0.1331 -0.5762 -0.2086 104DOPC C212 5181 4.089 3.647 6.894 -0.7408 -0.2577 0.0269 104DOPC H12R 5182 4.003 3.606 6.836 -0.3116 -0.9016 -0.1673 104DOPC H12S 5183 4.163 3.565 6.878 1.4674 1.3232 1.5682 104DOPC C213 5184 4.136 3.773 6.811 0.0113 -0.4554 0.2911 104DOPC H13R 5185 4.243 3.782 6.838 -0.1175 -1.9338 1.4499 104DOPC H13S 5186 4.086 3.869 6.835 -0.7662 -0.2311 -1.9492 104DOPC C214 5187 4.139 3.751 6.660 0.4039 0.2252 -0.2242 104DOPC H14R 5188 4.033 3.757 6.627 0.7636 1.7810 -1.2158 104DOPC H14S 5189 4.188 3.654 6.637 1.3783 1.1384 -2.2461 104DOPC C215 5190 4.203 3.872 6.586 -0.1172 0.2810 0.1687 104DOPC H15R 5191 4.200 3.847 6.478 1.7143 0.5620 0.0343 104DOPC H15S 5192 4.311 3.883 6.608 0.2732 -1.9249 -0.4529 104DOPC C216 5193 4.128 4.000 6.600 -0.0325 -0.1360 0.6850 104DOPC H16R 5194 4.146 4.050 6.698 2.4770 2.5733 -0.9839 104DOPC H16S 5195 4.018 3.991 6.588 -0.3535 1.7011 1.7928 104DOPC C217 5196 4.178 4.109 6.496 -0.6512 0.3075 0.2008 104DOPC H17R 5197 4.123 4.077 6.405 -0.9430 1.2026 0.0594 104DOPC H17S 5198 4.288 4.097 6.483 -0.7795 -2.1931 0.8828 104DOPC C218 5199 4.150 4.252 6.535 -0.0761 0.5754 0.0562 104DOPC H18R 5200 4.042 4.259 6.561 -0.7604 0.2146 -2.4404 104DOPC H18S 5201 4.178 4.314 6.448 -1.4482 -1.8452 -2.2741 104DOPC H18T 5202 4.206 4.273 6.629 0.8268 -2.3109 0.2822 104DOPC C33 5203 2.796 3.254 7.454 0.2780 -0.2309 0.4303 104DOPC H3X 5204 2.858 3.189 7.520 -1.5922 -2.5040 0.0852 104DOPC H3Y 5205 2.860 3.340 7.424 2.4063 -2.1357 -0.7953 104DOPC C34 5206 2.767 3.184 7.318 -0.2566 0.2768 0.0775 104DOPC H4X 5207 2.738 3.246 7.231 1.2324 0.4452 -0.3292 104DOPC H4Y 5208 2.686 3.108 7.327 2.1645 -2.6411 -0.9352 104DOPC C35 5209 2.878 3.080 7.277 0.1515 0.1967 0.5743 104DOPC H5X 5210 2.833 3.018 7.197 0.6107 1.1041 -0.4169 104DOPC H5Y 5211 2.898 3.015 7.365 0.4860 -0.2393 0.1783 104DOPC C36 5212 3.015 3.134 7.231 -1.0510 -0.9644 -0.0694 104DOPC H6X 5213 3.017 3.216 7.156 -0.0338 1.0321 2.0135 104DOPC H6Y 5214 3.063 3.175 7.322 -0.0446 -3.3601 0.5809 104DOPC C37 5215 3.116 3.014 7.193 0.6654 -0.1490 -0.1920 104DOPC H7X 5216 3.218 3.057 7.204 -0.1228 2.5604 -2.3281 104DOPC H7Y 5217 3.099 2.929 7.263 0.1868 -1.6358 -2.0578 104DOPC C38 5218 3.103 2.970 7.048 1.1748 -0.0181 -0.3051 104DOPC H8X 5219 3.101 3.064 6.989 -1.2868 0.4241 0.3496 104DOPC H8Y 5220 3.003 2.921 7.044 1.1485 -0.5280 3.3493 104DOPC C39 5221 3.206 2.870 7.015 -0.8042 -0.4792 -0.3344 104DOPC H9X 5222 3.192 2.772 7.063 -0.2414 -1.4802 -2.1006 104DOPC C310 5223 3.323 2.883 6.941 0.1858 0.3448 -0.6079 104DOPC H10X 5224 3.394 2.799 6.937 0.4524 0.3534 2.2081 104DOPC C311 5225 3.366 3.006 6.867 -0.1867 -0.4723 -0.3550 104DOPC H11X 5226 3.477 3.010 6.863 -0.1346 -1.3469 0.0713 104DOPC H11Y 5227 3.345 3.098 6.926 -1.0642 -0.9478 0.0895 104DOPC C312 5228 3.284 3.032 6.730 -0.2207 -0.2236 0.3949 104DOPC H12X 5229 3.176 3.013 6.752 -1.8734 3.8630 -2.8344 104DOPC H12Y 5230 3.317 2.956 6.656 -1.5972 -0.0045 -0.4821 104DOPC C313 5231 3.300 3.173 6.672 -0.6024 0.8733 -0.4853 104DOPC H13X 5232 3.249 3.249 6.735 0.3774 2.4116 -1.4856 104DOPC H13Y 5233 3.407 3.203 6.669 -0.1990 -0.5253 -2.9784 104DOPC C314 5234 3.246 3.189 6.526 -0.8468 -0.6349 0.2356 104DOPC H14X 5235 3.309 3.121 6.465 -0.2460 -0.1305 0.2838 104DOPC H14Y 5236 3.140 3.158 6.515 -1.3236 0.9972 -0.0201 104DOPC C315 5237 3.259 3.338 6.491 -0.0937 -0.4589 -0.2667 104DOPC H15X 5238 3.363 3.373 6.506 -0.0536 -0.4495 -0.5600 104DOPC H15Y 5239 3.195 3.400 6.556 0.3428 -1.4493 1.1512 104DOPC C316 5240 3.209 3.374 6.351 0.7169 -0.0992 -0.2702 104DOPC H16X 5241 3.261 3.321 6.269 -0.7673 -0.1289 -1.2389 104DOPC H16Y 5242 3.102 3.345 6.337 0.6258 0.5226 -0.8878 104DOPC C317 5243 3.234 3.528 6.327 0.4217 0.0238 0.8207 104DOPC H17X 5244 3.160 3.579 6.393 -0.0794 1.3086 -0.6661 104DOPC H17Y 5245 3.333 3.559 6.365 0.3173 1.4555 -0.0005 104DOPC C318 5246 3.218 3.567 6.181 0.8777 -0.1388 0.1105 104DOPC H18X 5247 3.279 3.503 6.113 0.4726 1.3919 -1.7782 104DOPC H18Y 5248 3.117 3.549 6.139 0.2780 -3.4283 2.5652 104DOPC H18Z 5249 3.249 3.672 6.161 -2.2628 0.6883 -0.8947 105DOPC N 5250 0.105 5.386 8.722 -0.2353 -0.2363 -0.2581 105DOPC C12 5251 0.053 5.528 8.740 0.5119 -0.2454 -0.5259 105DOPC H12A 5252 0.108 5.590 8.809 0.6912 -0.5908 -0.3558 105DOPC H12B 5253 -0.049 5.506 8.772 -0.2565 0.4681 -2.3590 105DOPC C13 5254 11.894 5.309 8.641 -0.7282 -0.3605 -0.6973 105DOPC H13A 5255 11.861 5.360 8.552 -0.3920 0.7589 -0.1932 105DOPC H13B 5256 11.937 5.216 8.605 -1.5251 -1.1254 0.2985 105DOPC H13C 5257 11.805 5.294 8.700 0.1455 -0.5429 0.5956 105DOPC C14 5258 0.114 5.316 8.858 0.2172 -0.0177 0.3699 105DOPC H14A 5259 0.184 5.360 8.927 -0.4346 0.8834 0.4738 105DOPC H14B 5260 0.021 5.323 8.913 0.0254 0.5029 -0.0035 105DOPC H14C 5261 0.129 5.210 8.844 1.4368 0.0306 1.2006 105DOPC C15 5262 0.235 5.397 8.648 0.7979 -0.0419 -0.5437 105DOPC H15A 5263 0.226 5.466 8.565 1.1510 0.4619 -0.1731 105DOPC H15B 5264 0.261 5.301 8.606 1.4944 -1.0293 1.9568 105DOPC H15C 5265 0.314 5.432 8.714 0.8740 0.6059 -0.9694 105DOPC C11 5266 0.023 5.614 8.618 0.1937 -0.4280 0.0838 105DOPC H11A 5267 -0.016 5.713 8.649 0.9193 0.5320 -1.8872 105DOPC H11B 5268 0.123 5.640 8.578 -0.2293 3.8442 1.3276 105DOPC P 5269 11.675 5.580 8.532 0.1875 0.0380 0.0909 105DOPC O13 5270 11.655 5.720 8.488 0.1903 -0.3364 -0.0111 105DOPC O14 5271 11.635 5.545 8.668 0.5691 0.2024 0.3832 105DOPC O12 5272 11.832 5.556 8.518 0.5077 -0.2811 1.0191 105DOPC O11 5273 11.605 5.473 8.433 -0.2949 -0.0991 0.8582 105DOPC C1 5274 11.658 5.459 8.290 0.7570 -0.1202 -0.3246 105DOPC HA 5275 11.733 5.378 8.279 -0.7999 -1.4542 -1.7099 105DOPC HB 5276 11.704 5.557 8.265 -0.6836 0.6641 -0.0472 105DOPC C2 5277 11.540 5.441 8.185 -0.4796 0.4500 -0.6428 105DOPC HS 5278 11.484 5.355 8.227 -0.4400 1.1680 0.9572 105DOPC O21 5279 11.606 5.415 8.064 0.2017 -0.2436 0.1835 105DOPC C21 5280 11.545 5.333 7.988 0.0678 0.3283 -0.1751 105DOPC O22 5281 11.438 5.277 8.015 0.2398 0.2516 -0.9311 105DOPC C22 5282 11.620 5.327 7.856 -0.7137 -0.2676 0.6271 105DOPC H2R 5283 11.564 5.264 7.784 -1.5406 1.5445 -0.3741 105DOPC H2S 5284 11.711 5.268 7.881 1.1974 2.3124 0.1882 105DOPC C3 5285 11.459 5.573 8.178 0.1230 -0.0356 0.0652 105DOPC HX 5286 11.535 5.648 8.146 -0.0611 -0.2686 -0.9463 105DOPC HY 5287 11.439 5.610 8.281 2.8406 -1.2992 1.1479 105DOPC O31 5288 11.354 5.556 8.080 -0.0886 0.0788 0.3301 105DOPC C31 5289 11.233 5.525 8.122 -0.4509 -0.0330 0.0469 105DOPC O32 5290 11.201 5.521 8.239 0.6292 -0.1083 0.1788 105DOPC C32 5291 11.140 5.535 8.007 -0.0543 -0.0897 0.2721 105DOPC H2X 5292 11.120 5.432 7.969 0.9648 0.0516 -0.6825 105DOPC H2Y 5293 11.039 5.568 8.039 -1.3083 -2.2827 -1.1874 105DOPC C23 5294 11.672 5.466 7.807 -0.7050 -0.7692 0.0850 105DOPC H3R 5295 11.751 5.447 7.731 -0.3159 -0.1704 0.3269 105DOPC H3S 5296 11.715 5.533 7.885 0.2129 -2.7806 1.3908 105DOPC C24 5297 11.563 5.551 7.739 0.2284 0.2903 0.4554 105DOPC H4R 5298 11.590 5.658 7.727 0.1055 0.2513 -0.1797 105DOPC H4S 5299 11.470 5.548 7.800 -0.1187 -1.2566 -0.1080 105DOPC C25 5300 11.519 5.493 7.601 0.3398 0.2456 -0.3525 105DOPC H5R 5301 11.455 5.403 7.611 1.6071 -0.8178 -1.3423 105DOPC H5S 5302 11.610 5.464 7.543 1.9681 -0.5438 2.4093 105DOPC C26 5303 11.438 5.589 7.525 -0.0234 -0.1344 0.2611 105DOPC H6R 5304 11.500 5.680 7.508 0.9098 -0.6806 0.6807 105DOPC H6S 5305 11.352 5.618 7.589 0.3824 -1.3760 1.4023 105DOPC C27 5306 11.403 5.538 7.383 -0.0533 0.4686 -0.6840 105DOPC H7R 5307 11.314 5.590 7.342 -1.0289 -1.0691 -0.6111 105DOPC H7S 5308 11.377 5.431 7.373 2.6310 -0.4396 0.8650 105DOPC C28 5309 11.517 5.561 7.276 0.7381 0.0889 0.0013 105DOPC H8R 5310 11.609 5.500 7.290 1.0926 -0.0176 -2.3745 105DOPC H8S 5311 11.561 5.661 7.297 -0.7550 0.5242 1.1957 105DOPC C29 5312 11.464 5.549 7.132 0.9856 -1.2896 0.7965 105DOPC H9R 5313 11.403 5.457 7.133 -0.2418 -0.4936 0.6509 105DOPC C210 5314 11.469 5.639 7.030 -0.4745 -0.1081 -0.3438 105DOPC H10R 5315 11.423 5.608 6.935 0.1997 -0.6149 -0.5204 105DOPC C211 5316 11.515 5.788 7.028 0.1059 0.0714 -0.8593 105DOPC H11R 5317 11.568 5.817 7.122 0.6243 -2.6781 -0.2192 105DOPC H11S 5318 11.429 5.858 7.019 1.6006 2.1803 0.3617 105DOPC C212 5319 11.605 5.837 6.909 0.1891 -0.3323 -0.3238 105DOPC H12R 5320 11.693 5.769 6.905 -0.8308 -1.6544 -1.5639 105DOPC H12S 5321 11.651 5.936 6.929 -0.5097 0.0163 -0.4263 105DOPC C213 5322 11.556 5.835 6.764 0.8826 -0.1453 -0.0575 105DOPC H13R 5323 11.513 5.737 6.735 0.6772 -0.3365 0.8433 105DOPC H13S 5324 11.646 5.855 6.702 0.2427 0.0390 -0.9354 105DOPC C214 5325 11.447 5.936 6.744 0.0228 -1.2145 -0.3742 105DOPC H14R 5326 11.497 6.034 6.734 -0.6698 -0.8745 -0.5408 105DOPC H14S 5327 11.379 5.929 6.831 1.6355 0.4141 1.1058 105DOPC C215 5328 11.352 5.915 6.631 0.1711 0.1662 0.2558 105DOPC H15R 5329 11.300 5.818 6.643 0.6016 0.1099 1.9983 105DOPC H15S 5330 11.401 5.905 6.532 2.1376 -0.7332 1.2591 105DOPC C216 5331 11.235 6.019 6.623 -0.3092 0.4052 0.0708 105DOPC H16R 5332 11.262 6.124 6.598 1.0848 0.2410 0.7713 105DOPC H16S 5333 11.191 6.032 6.724 -0.9946 -2.5019 0.2396 105DOPC C217 5334 11.118 5.970 6.543 -0.2564 -0.2946 -0.2759 105DOPC H17R 5335 11.043 6.052 6.557 -0.0350 -0.2848 0.9926 105DOPC H17S 5336 11.074 5.889 6.604 1.2033 -0.0280 1.2044 105DOPC C218 5337 11.144 5.940 6.399 0.2229 -0.2570 0.3044 105DOPC H18R 5338 11.200 5.845 6.387 0.9195 0.1782 0.0626 105DOPC H18S 5339 11.195 6.031 6.361 -0.3521 0.1658 0.5170 105DOPC H18T 5340 11.055 5.919 6.335 1.5365 1.0456 -2.0627 105DOPC C33 5341 11.182 5.627 7.883 -0.3439 0.0555 0.3603 105DOPC H3X 5342 11.285 5.598 7.853 -0.0755 -0.9978 2.1823 105DOPC H3Y 5343 11.188 5.733 7.918 1.8239 0.4578 -1.0450 105DOPC C34 5344 11.082 5.622 7.767 0.0319 -0.6484 0.1444 105DOPC H4X 5345 11.119 5.697 7.693 1.5084 -0.8562 0.6501 105DOPC H4Y 5346 10.981 5.644 7.808 -0.7002 -2.8033 -0.3751 105DOPC C35 5347 11.077 5.491 7.691 0.1231 -0.2449 0.5805 105DOPC H5X 5348 11.036 5.418 7.764 1.7493 0.0971 1.9110 105DOPC H5Y 5349 11.176 5.457 7.653 0.0732 1.3901 -1.1523 105DOPC C36 5350 10.999 5.507 7.559 0.5521 -0.3161 -0.5732 105DOPC H6X 5351 10.908 5.562 7.589 0.9302 -1.5355 3.3967 105DOPC H6Y 5352 11.054 5.567 7.483 0.0966 0.9016 0.0379 105DOPC C37 5353 10.960 5.382 7.490 0.3952 -0.0823 0.3490 105DOPC H7X 5354 10.956 5.298 7.562 2.8920 -0.0508 0.5864 105DOPC H7Y 5355 10.862 5.407 7.443 0.9599 2.4932 0.4288 105DOPC C38 5356 11.060 5.343 7.372 -0.6486 -0.2570 -0.1577 105DOPC H8X 5357 11.162 5.349 7.416 -0.8051 0.8797 0.1050 105DOPC H8Y 5358 11.050 5.421 7.293 -1.6440 1.0785 1.2329 105DOPC C39 5359 11.029 5.202 7.333 0.8815 -0.8420 -0.6088 105DOPC H9X 5360 11.035 5.135 7.420 -0.5852 -1.7672 -1.1845 105DOPC C310 5361 10.966 5.156 7.221 -0.1799 0.3251 -0.5074 105DOPC H10X 5362 10.970 5.049 7.197 -0.1580 0.8070 -2.8905 105DOPC C311 5363 10.904 5.243 7.119 -0.2534 0.6493 0.5768 105DOPC H11X 5364 10.914 5.352 7.136 0.2112 0.4276 1.8720 105DOPC H11Y 5365 10.800 5.208 7.098 0.8041 -1.1374 -2.3598 105DOPC C312 5366 10.978 5.218 6.980 0.2312 -0.1059 0.1799 105DOPC H12X 5367 10.924 5.285 6.910 -1.8028 -0.6524 1.1373 105DOPC H12Y 5368 10.953 5.118 6.937 -0.1882 -0.4909 1.2845 105DOPC C313 5369 11.133 5.238 6.975 0.0573 0.0161 -1.1820 105DOPC H13X 5370 11.162 5.322 7.041 -0.3087 0.9588 -2.1794 105DOPC H13Y 5371 11.183 5.146 7.011 0.9331 0.8783 -0.1468 105DOPC C314 5372 11.180 5.271 6.834 -0.2724 -0.3200 -0.9826 105DOPC H14X 5373 11.191 5.173 6.782 -2.2059 -0.5859 -0.9634 105DOPC H14Y 5374 11.109 5.328 6.771 0.2429 0.3820 -0.9341 105DOPC C315 5375 11.324 5.330 6.828 0.0070 -0.2822 0.5596 105DOPC H15X 5376 11.388 5.260 6.887 -0.0429 -0.6926 0.1282 105DOPC H15Y 5377 11.306 5.421 6.889 -5.1803 0.9398 -2.2044 105DOPC C316 5378 11.380 5.377 6.683 -0.3152 0.1123 0.9162 105DOPC H16X 5379 11.382 5.288 6.617 -1.6954 -0.5098 1.6785 105DOPC H16Y 5380 11.305 5.451 6.647 -0.7914 -0.8830 -0.2092 105DOPC C317 5381 11.527 5.422 6.671 -0.1033 -0.2864 0.4058 105DOPC H17X 5382 11.539 5.495 6.754 -0.6125 1.5313 -1.0584 105DOPC H17Y 5383 11.602 5.340 6.683 0.0026 -0.3579 -0.6575 105DOPC C318 5384 11.543 5.498 6.546 0.2988 -0.5440 0.3064 105DOPC H18X 5385 11.479 5.588 6.536 0.6855 -0.4462 -1.5721 105DOPC H18Y 5386 11.646 5.530 6.522 0.1465 -1.6550 -2.0438 105DOPC H18Z 5387 11.508 5.435 6.462 -0.0744 -0.7468 0.6084 106DOPC N 5388 6.591 8.332 8.662 -0.1601 -0.6663 -0.0008 106DOPC C12 5389 6.734 8.343 8.598 0.3524 0.4304 0.8600 106DOPC H12A 5390 6.792 8.263 8.643 2.0211 0.3328 -1.2683 106DOPC H12B 5391 6.780 8.437 8.624 0.8115 0.2252 0.7960 106DOPC C13 5392 6.508 8.454 8.627 0.8135 -0.1864 0.3628 106DOPC H13A 5393 6.550 8.549 8.659 -0.0384 0.8227 -1.3603 106DOPC H13B 5394 6.502 8.449 8.519 0.2702 -2.5661 0.4611 106DOPC H13C 5395 6.407 8.445 8.664 1.2291 -1.1179 1.3004 106DOPC C14 5396 6.605 8.327 8.812 -0.2693 -0.0501 -0.5466 106DOPC H14A 5397 6.674 8.251 8.845 -0.6180 0.0390 0.4210 106DOPC H14B 5398 6.652 8.416 8.851 0.6849 -1.0036 0.5495 106DOPC H14C 5399 6.508 8.310 8.856 0.4470 -0.2959 1.0287 106DOPC C15 5400 6.510 8.210 8.629 0.1440 -0.2872 0.0834 106DOPC H15A 5401 6.416 8.202 8.682 -0.7300 2.3287 -0.8728 106DOPC H15B 5402 6.567 8.119 8.641 0.0765 -0.2034 1.1745 106DOPC H15C 5403 6.470 8.217 8.530 2.0701 1.5628 -0.6441 106DOPC C11 5404 6.746 8.310 8.445 0.0176 0.1306 0.1848 106DOPC H11A 5405 6.850 8.290 8.412 0.1004 -0.0582 0.5497 106DOPC H11B 5406 6.685 8.218 8.431 -0.0095 0.4183 -1.7992 106DOPC P 5407 6.777 8.547 8.345 0.3283 0.0952 0.0476 106DOPC O13 5408 6.876 8.566 8.453 0.1221 -0.1816 -0.3774 106DOPC O14 5409 6.684 8.658 8.307 0.3224 0.4259 -0.5587 106DOPC O12 5410 6.694 8.423 8.374 -0.8910 -0.0824 0.2765 106DOPC O11 5411 6.858 8.509 8.217 0.1133 0.2413 0.2407 106DOPC C1 5412 6.801 8.419 8.120 -0.6497 0.2240 0.1185 106DOPC HA 5413 6.691 8.408 8.133 -0.3167 -2.9137 1.1075 106DOPC HB 5414 6.853 8.321 8.125 1.9711 1.5277 -0.2221 106DOPC C2 5415 6.830 8.478 7.980 0.5206 0.1647 -0.3601 106DOPC HS 5416 6.798 8.405 7.902 -2.0080 0.8491 -0.0534 106DOPC O21 5417 6.972 8.510 7.952 -0.4322 -0.3345 -0.2677 106DOPC C21 5418 7.044 8.402 7.942 -0.1688 -0.1043 -0.1816 106DOPC O22 5419 7.004 8.286 7.955 -0.2870 -0.2130 -0.0344 106DOPC C22 5420 7.189 8.452 7.902 0.3096 -0.6090 -0.4042 106DOPC H2R 5421 7.223 8.512 7.989 -0.1323 -0.4329 -0.3516 106DOPC H2S 5422 7.181 8.524 7.819 0.6588 -1.0542 -0.8309 106DOPC C3 5423 6.739 8.606 7.956 0.1411 0.0472 -0.3518 106DOPC HX 5424 6.774 8.682 8.029 -1.2530 0.8002 -0.4367 106DOPC HY 5425 6.635 8.594 7.993 0.6457 1.7174 1.7930 106DOPC O31 5426 6.739 8.653 7.821 -0.3178 -0.2411 0.4718 106DOPC C31 5427 6.823 8.758 7.791 0.5588 -0.3476 0.2885 106DOPC O32 5428 6.911 8.802 7.859 -0.2094 -0.0144 -0.2166 106DOPC C32 5429 6.799 8.783 7.644 0.1836 0.4348 -0.5144 106DOPC H2X 5430 6.890 8.740 7.596 -0.0185 0.4348 -0.9010 106DOPC H2Y 5431 6.707 8.727 7.617 -0.3522 0.6669 0.7651 106DOPC C23 5432 7.301 8.351 7.885 0.6528 0.3455 0.0014 106DOPC H3R 5433 7.301 8.288 7.976 0.9249 2.5579 1.6377 106DOPC H3S 5434 7.393 8.412 7.896 2.1130 -2.0384 1.9510 106DOPC C24 5435 7.290 8.259 7.767 0.5745 0.6903 -0.3283 106DOPC H4R 5436 7.193 8.205 7.761 0.9107 0.2557 -2.4793 106DOPC H4S 5437 7.362 8.177 7.784 0.4870 0.9173 1.3360 106DOPC C25 5438 7.326 8.328 7.634 0.4052 -0.0563 1.0682 106DOPC H5R 5439 7.400 8.406 7.663 -0.4483 1.9755 -1.7489 106DOPC H5S 5440 7.241 8.389 7.596 -1.0505 -1.9886 1.0617 106DOPC C26 5441 7.392 8.244 7.530 -0.7055 -0.5657 0.3302 106DOPC H6R 5442 7.322 8.162 7.501 -0.9774 -0.2553 0.1083 106DOPC H6S 5443 7.483 8.206 7.582 -0.8692 -2.0750 -0.4389 106DOPC C27 5444 7.432 8.311 7.399 -0.3674 0.2735 -1.1331 106DOPC H7R 5445 7.519 8.255 7.359 1.3714 0.3521 2.1601 106DOPC H7S 5446 7.462 8.414 7.431 1.4479 -0.2017 -1.2002 106DOPC C28 5447 7.305 8.331 7.312 -0.5494 0.0959 -0.4200 106DOPC H8R 5448 7.339 8.403 7.234 2.4120 -0.0404 0.6190 106DOPC H8S 5449 7.222 8.369 7.375 -0.9805 -1.1151 -0.2451 106DOPC C29 5450 7.262 8.199 7.256 -0.2468 -0.1927 0.6520 106DOPC H9R 5451 7.201 8.140 7.326 -0.5100 0.5327 1.0501 106DOPC C210 5452 7.283 8.155 7.128 -0.6121 -0.1784 0.0076 106DOPC H10R 5453 7.239 8.056 7.110 -2.4268 1.1036 -3.8048 106DOPC C211 5454 7.346 8.222 7.007 0.1823 -0.8536 0.5522 106DOPC H11R 5455 7.386 8.325 7.024 -2.4748 0.2235 0.6580 106DOPC H11S 5456 7.273 8.243 6.926 1.8410 -1.1895 -1.0933 106DOPC C212 5457 7.456 8.148 6.932 -0.2322 0.2491 0.2232 106DOPC H12R 5458 7.431 8.042 6.913 0.1645 0.0699 0.6895 106DOPC H12S 5459 7.539 8.136 7.005 -1.2182 -2.2591 1.0356 106DOPC C213 5460 7.500 8.221 6.803 0.4834 -0.3517 0.0546 106DOPC H13R 5461 7.582 8.164 6.756 -1.3306 -2.3086 -0.9012 106DOPC H13S 5462 7.529 8.328 6.817 0.0477 -0.5707 3.3579 106DOPC C214 5463 7.388 8.213 6.695 0.4960 0.2955 -0.0732 106DOPC H14R 5464 7.312 8.285 6.731 1.2441 0.5727 1.0023 106DOPC H14S 5465 7.338 8.114 6.693 0.2503 0.4212 -0.1723 106DOPC C215 5466 7.451 8.243 6.557 0.4334 -0.7946 -0.5021 106DOPC H15R 5467 7.510 8.154 6.526 -0.2924 -0.4089 -3.2484 106DOPC H15S 5468 7.533 8.317 6.568 -0.0695 -0.1540 -0.9955 106DOPC C216 5469 7.344 8.281 6.451 -0.0700 -0.0288 -0.4574 106DOPC H16R 5470 7.314 8.382 6.485 1.2417 0.6377 -1.2050 106DOPC H16S 5471 7.262 8.208 6.431 -0.2093 0.5094 -1.9771 106DOPC C217 5472 7.397 8.276 6.310 -1.4332 -0.6592 0.2155 106DOPC H17R 5473 7.318 8.259 6.235 -1.8000 -0.2982 0.5131 106DOPC H17S 5474 7.459 8.184 6.312 1.9187 1.4327 0.1101 106DOPC C218 5475 7.501 8.387 6.262 0.0082 -0.2251 -0.3554 106DOPC H18R 5476 7.554 8.363 6.167 0.3478 -1.1598 0.0536 106DOPC H18S 5477 7.581 8.399 6.337 -0.0727 0.3001 -0.3453 106DOPC H18T 5478 7.451 8.486 6.255 -1.8106 -1.0815 -0.2555 106DOPC C33 5479 6.784 8.933 7.612 -0.9318 -0.2558 0.4338 106DOPC H3X 5480 6.856 8.993 7.670 -0.1825 0.0178 -0.7396 106DOPC H3Y 5481 6.681 8.961 7.642 -0.7279 -0.7553 1.6239 106DOPC C34 5482 6.809 8.972 7.460 -0.0420 0.1017 0.3663 106DOPC H4X 5483 6.723 8.921 7.412 -0.2698 -1.2138 2.0831 106DOPC H4Y 5484 6.901 8.921 7.425 -1.1236 -0.8003 -1.3426 106DOPC C35 5485 6.811 9.120 7.441 0.4426 0.8083 0.4352 106DOPC H5X 5486 6.837 9.133 7.334 2.3841 -0.0348 0.7581 106DOPC H5Y 5487 6.887 9.170 7.504 -0.5610 3.5023 -0.3547 106DOPC C36 5488 6.675 9.181 7.473 -0.1130 -0.5217 0.1043 106DOPC H6X 5489 6.604 9.143 7.396 -1.8097 1.5815 0.5134 106DOPC H6Y 5490 6.642 9.163 7.577 -1.3073 0.5171 -0.0711 106DOPC C37 5491 6.675 9.336 7.464 -0.1640 -0.4345 -0.3604 106DOPC H7X 5492 6.744 9.371 7.544 0.0295 0.3323 -0.8460 106DOPC H7Y 5493 6.724 9.363 7.368 -0.1616 -3.3919 -1.2918 106DOPC C38 5494 6.540 9.406 7.477 -0.1844 0.3510 0.3425 106DOPC H8X 5495 6.562 9.512 7.454 1.4934 0.2852 1.5273 106DOPC H8Y 5496 6.497 9.393 7.578 -1.6940 0.5590 -0.2407 106DOPC C39 5497 6.438 9.370 7.380 0.0165 -0.4029 0.3142 106DOPC H9X 5498 6.367 9.299 7.425 1.4018 -0.8361 1.9242 106DOPC C310 5499 6.442 9.371 7.249 -0.9282 -0.2147 0.3012 106DOPC H10X 5500 6.360 9.338 7.184 0.7032 -0.4149 -1.7304 106DOPC C311 5501 6.539 9.450 7.172 -0.9307 0.1904 -0.5386 106DOPC H11X 5502 6.630 9.394 7.143 0.2332 2.0157 -0.6103 106DOPC H11Y 5503 6.575 9.531 7.239 -0.2216 -0.7407 0.2398 106DOPC C312 5504 6.472 9.506 7.050 -0.6131 -0.0217 0.0117 106DOPC H12X 5505 6.547 9.580 7.014 -0.0152 -0.6330 -0.0124 106DOPC H12Y 5506 6.376 9.558 7.070 -0.9704 -1.3819 2.1537 106DOPC C313 5507 6.444 9.398 6.942 0.2149 -0.4134 0.8621 106DOPC H13X 5508 6.524 9.321 6.937 -0.0669 -0.6350 -0.7819 106DOPC H13Y 5509 6.358 9.338 6.975 -1.2245 0.0139 -1.8119 106DOPC C314 5510 6.381 9.457 6.814 0.3321 -0.1151 -0.3258 106DOPC H14X 5511 6.280 9.497 6.837 0.5066 0.4763 -0.5818 106DOPC H14Y 5512 6.437 9.549 6.788 -2.0134 1.7816 0.9959 106DOPC C315 5513 6.388 9.365 6.691 0.0347 -0.3063 -0.1845 106DOPC H15X 5514 6.495 9.334 6.694 -0.3321 -1.5976 2.1112 106DOPC H15Y 5515 6.360 9.432 6.607 -1.5869 -0.1722 0.4205 106DOPC C316 5516 6.300 9.242 6.694 0.8003 -0.3152 -0.0476 106DOPC H16X 5517 6.325 9.168 6.615 -0.1788 -1.0662 0.3320 106DOPC H16Y 5518 6.329 9.195 6.790 -0.3640 3.0134 2.1221 106DOPC C317 5519 6.157 9.283 6.696 0.6945 0.6356 0.2115 106DOPC H17X 5520 6.143 9.327 6.797 1.2982 -0.0597 0.6088 106DOPC H17Y 5521 6.141 9.346 6.606 2.9209 1.0976 0.0667 106DOPC C318 5522 6.059 9.168 6.671 -0.0941 0.1141 0.0283 106DOPC H18X 5523 6.078 9.119 6.574 -1.6946 0.4709 -0.5006 106DOPC H18Y 5524 6.065 9.094 6.755 -0.5205 0.7824 0.6581 106DOPC H18Z 5525 5.954 9.205 6.667 -0.3688 -0.6026 0.2825 107DOPC N 5526 4.602 3.504 8.376 -0.3780 0.2566 -0.2037 107DOPC C12 5527 4.544 3.547 8.249 -0.8541 -0.1869 0.4180 107DOPC H12A 5528 4.449 3.596 8.265 -0.6812 0.4562 -0.4628 107DOPC H12B 5529 4.515 3.460 8.192 -3.2687 1.4774 -1.0943 107DOPC C13 5530 4.496 3.440 8.460 0.6869 0.0057 -0.6372 107DOPC H13A 5531 4.407 3.500 8.472 -1.1078 -2.2941 -1.5744 107DOPC H13B 5532 4.450 3.354 8.413 1.2219 -1.0192 0.6649 107DOPC H13C 5533 4.528 3.401 8.555 0.1280 -2.2724 -1.3154 107DOPC C14 5534 4.666 3.615 8.457 0.0890 -0.0698 -0.0376 107DOPC H14A 5535 4.713 3.583 8.548 -1.8326 -0.1454 0.9843 107DOPC H14B 5536 4.733 3.676 8.398 -0.7615 0.2232 -0.7341 107DOPC H14C 5537 4.584 3.681 8.485 2.1581 2.6009 0.1812 107DOPC C15 5538 4.718 3.411 8.351 0.0477 -0.2329 0.4722 107DOPC H15A 5539 4.746 3.346 8.432 0.5277 -0.5660 0.0462 107DOPC H15B 5540 4.806 3.470 8.331 -0.1755 -0.0776 -0.1051 107DOPC H15C 5541 4.714 3.352 8.261 2.7626 -0.0483 0.1641 107DOPC C11 5542 4.642 3.631 8.154 -0.2992 -0.1914 0.8132 107DOPC H11A 5543 4.739 3.579 8.167 -0.4039 -0.9593 -1.2667 107DOPC H11B 5544 4.621 3.627 8.045 0.7186 1.1721 0.5317 107DOPC P 5545 4.549 3.873 8.184 0.0738 0.1936 -0.2464 107DOPC O13 5546 4.571 4.001 8.251 0.1347 -0.7740 0.3160 107DOPC O14 5547 4.419 3.800 8.209 0.1184 0.1643 0.2321 107DOPC O12 5548 4.673 3.768 8.189 -0.4151 -0.0945 0.2855 107DOPC O11 5549 4.552 3.900 8.026 0.1923 0.4068 0.1596 107DOPC C1 5550 4.444 3.855 7.946 0.5269 -0.2242 0.3965 107DOPC HA 5551 4.343 3.884 7.982 0.7275 0.5441 0.3461 107DOPC HB 5552 4.423 3.746 7.945 -1.8810 0.1966 -1.0553 107DOPC C2 5553 4.461 3.910 7.802 0.5178 0.4116 0.4903 107DOPC HS 5554 4.383 3.860 7.740 -0.3198 -1.3856 2.8543 107DOPC O21 5555 4.594 3.891 7.756 0.0468 0.0331 0.6891 107DOPC C21 5556 4.626 3.769 7.719 0.9030 -0.5153 -0.5301 107DOPC O22 5557 4.551 3.671 7.718 -0.2884 1.1595 -0.1831 107DOPC C22 5558 4.771 3.758 7.665 -0.3994 0.2579 0.1268 107DOPC H2R 5559 4.835 3.772 7.755 0.6399 3.3103 -0.9498 107DOPC H2S 5560 4.784 3.850 7.604 -1.8899 0.1563 -0.3627 107DOPC C3 5561 4.434 4.061 7.794 0.2207 0.0305 0.0938 107DOPC HX 5562 4.524 4.109 7.839 1.5751 1.0162 -3.3821 107DOPC HY 5563 4.341 4.091 7.848 -0.1756 -0.6622 -0.1855 107DOPC O31 5564 4.417 4.101 7.656 -0.6627 0.7118 0.0751 107DOPC C31 5565 4.417 4.236 7.643 0.1004 0.3699 0.0403 107DOPC O32 5566 4.419 4.318 7.731 0.0680 0.3751 -0.4933 107DOPC C32 5567 4.396 4.265 7.494 -0.3489 0.0074 1.3580 107DOPC H2X 5568 4.467 4.346 7.466 0.4972 -0.8414 1.0026 107DOPC H2Y 5569 4.429 4.186 7.424 0.4924 1.3439 0.1729 107DOPC C23 5570 4.802 3.637 7.564 0.5950 -0.0238 1.1906 107DOPC H3R 5571 4.710 3.638 7.501 -0.6249 -2.2663 2.8043 107DOPC H3S 5572 4.796 3.537 7.610 -1.4464 0.4897 2.1511 107DOPC C24 5573 4.929 3.664 7.477 -0.4492 -0.3813 -0.8899 107DOPC H4R 5574 4.914 3.748 7.407 -0.0737 -0.1571 -0.7014 107DOPC H4S 5575 4.953 3.581 7.406 3.9118 1.0979 -1.4532 107DOPC C25 5576 5.061 3.683 7.561 0.5301 -0.2449 -0.4776 107DOPC H5R 5577 5.106 3.586 7.589 0.5261 -0.0588 0.2086 107DOPC H5S 5578 5.036 3.738 7.655 1.0957 -0.9606 0.0990 107DOPC C26 5579 5.167 3.768 7.483 -0.6081 0.2064 0.8357 107DOPC H6R 5580 5.196 3.712 7.391 -2.8387 -2.5669 1.6648 107DOPC H6S 5581 5.250 3.776 7.556 -0.3661 -0.5465 0.6456 107DOPC C27 5582 5.118 3.912 7.460 0.8446 0.1846 0.3839 107DOPC H7R 5583 5.073 3.949 7.554 -0.9405 -1.6430 0.3192 107DOPC H7S 5584 5.045 3.916 7.376 -0.6216 -0.6870 1.5650 107DOPC C28 5585 5.230 4.008 7.423 -0.1724 -0.6178 -0.2423 107DOPC H8R 5586 5.305 3.995 7.504 0.0460 -2.6544 -0.7192 107DOPC H8S 5587 5.192 4.112 7.433 1.2617 -0.1152 0.2022 107DOPC C29 5588 5.307 3.993 7.298 0.1794 -0.2234 -0.0430 107DOPC H9R 5589 5.338 3.888 7.285 -2.4302 -0.9817 -0.8160 107DOPC C210 5590 5.328 4.080 7.192 0.1065 -0.4670 0.0970 107DOPC H10R 5591 5.369 4.043 7.097 -3.0774 -1.9707 -0.8260 107DOPC C211 5592 5.288 4.229 7.185 0.0066 0.7819 0.2378 107DOPC H11R 5593 5.281 4.261 7.291 0.6787 0.3519 0.4190 107DOPC H11S 5594 5.193 4.233 7.127 -0.6273 -1.0091 1.0724 107DOPC C212 5595 5.391 4.319 7.128 0.3733 -0.4847 0.3425 107DOPC H12R 5596 5.344 4.418 7.114 3.0914 0.8492 0.0980 107DOPC H12S 5597 5.425 4.285 7.028 -1.0561 -2.0816 0.3534 107DOPC C213 5598 5.521 4.336 7.214 -0.0116 -0.2485 0.2817 107DOPC H13R 5599 5.579 4.244 7.190 0.1362 0.0147 -0.3858 107DOPC H13S 5600 5.485 4.326 7.319 1.9947 0.6800 1.1004 107DOPC C214 5601 5.592 4.474 7.189 0.2100 -0.4266 -0.6832 107DOPC H14R 5602 5.688 4.451 7.239 -0.5984 -1.4893 0.4387 107DOPC H14S 5603 5.539 4.548 7.253 -0.6990 0.4650 -2.3802 107DOPC C215 5604 5.603 4.517 7.050 -0.0383 0.7286 0.9216 107DOPC H15R 5605 5.503 4.532 7.005 -0.6525 -2.1528 1.0850 107DOPC H15S 5606 5.647 4.437 6.987 0.7281 -0.1221 2.4850 107DOPC C216 5607 5.692 4.637 7.045 0.0706 -0.2130 0.3247 107DOPC H16R 5608 5.787 4.614 7.097 -0.6784 -0.2612 1.7117 107DOPC H16S 5609 5.640 4.714 7.106 3.2497 1.0469 1.6099 107DOPC C217 5610 5.729 4.685 6.904 0.2973 -0.9681 0.0539 107DOPC H17R 5611 5.795 4.774 6.906 -0.6087 -0.2877 1.6469 107DOPC H17S 5612 5.634 4.710 6.853 0.0419 1.5359 1.6025 107DOPC C218 5613 5.811 4.584 6.827 -0.1430 -0.1610 -0.1566 107DOPC H18R 5614 5.780 4.477 6.835 0.3969 -0.4048 -1.0978 107DOPC H18S 5615 5.910 4.586 6.877 -0.6557 3.4689 0.9686 107DOPC H18T 5616 5.824 4.616 6.721 -1.9871 -0.0255 -0.3769 107DOPC C33 5617 4.252 4.296 7.450 0.0108 -0.1755 -0.9757 107DOPC H3X 5618 4.216 4.385 7.506 1.3148 -0.8277 0.9951 107DOPC H3Y 5619 4.186 4.214 7.485 -0.6171 1.3654 1.7021 107DOPC C34 5620 4.236 4.320 7.300 0.3951 0.7283 -0.1112 107DOPC H4X 5621 4.303 4.403 7.268 1.0797 0.6956 1.1760 107DOPC H4Y 5622 4.129 4.350 7.296 0.4855 1.2152 0.8830 107DOPC C35 5623 4.264 4.203 7.210 0.1734 -0.2495 -0.2281 107DOPC H5X 5624 4.204 4.117 7.248 -2.1250 -0.2150 -3.3816 107DOPC H5Y 5625 4.373 4.185 7.199 0.0378 -0.2731 -1.6565 107DOPC C36 5626 4.204 4.220 7.074 -0.4246 -0.3672 0.0457 107DOPC H6X 5627 4.094 4.236 7.081 -0.0363 1.9573 2.5369 107DOPC H6Y 5628 4.238 4.318 7.035 1.4126 -1.1500 -0.4232 107DOPC C37 5629 4.235 4.102 6.980 0.6904 0.8398 0.5597 107DOPC H7X 5630 4.183 4.013 7.023 -0.8508 -0.2135 -3.0967 107DOPC H7Y 5631 4.187 4.129 6.884 2.2428 2.2595 0.1365 107DOPC C38 5632 4.382 4.083 6.937 0.1413 -0.1995 0.0987 107DOPC H8X 5633 4.387 4.000 6.863 1.7376 1.0937 -1.3144 107DOPC H8Y 5634 4.433 4.049 7.029 0.2608 -0.3124 -0.0096 107DOPC C39 5635 4.445 4.213 6.889 -1.1019 0.4948 0.2428 107DOPC H9X 5636 4.458 4.293 6.963 0.7230 1.4846 -1.0808 107DOPC C310 5637 4.510 4.224 6.774 -0.3131 -0.4113 0.4061 107DOPC H10X 5638 4.525 4.331 6.753 2.4343 -0.5895 1.0510 107DOPC C311 5639 4.513 4.119 6.662 0.1137 -0.2740 0.0540 107DOPC H11X 5640 4.473 4.166 6.570 4.1432 1.8625 -0.8291 107DOPC H11Y 5641 4.449 4.030 6.680 -0.0287 -0.1554 0.1344 107DOPC C312 5642 4.657 4.071 6.647 -0.4230 0.6850 0.3268 107DOPC H12X 5643 4.696 4.035 6.745 3.1192 3.1395 -0.0251 107DOPC H12Y 5644 4.721 4.160 6.635 2.5470 -1.1868 1.1154 107DOPC C313 5645 4.678 3.977 6.526 -0.0404 -0.2368 0.5043 107DOPC H13X 5646 4.615 3.888 6.547 1.0556 -0.4151 3.5606 107DOPC H13Y 5647 4.640 4.021 6.431 1.2643 0.9151 0.4942 107DOPC C314 5648 4.823 3.926 6.507 -0.1147 0.1282 -0.1247 107DOPC H14X 5649 4.855 3.856 6.587 -1.2831 -0.8480 -0.4744 107DOPC H14Y 5650 4.820 3.873 6.409 -1.2820 -1.9870 0.9872 107DOPC C315 5651 4.921 4.040 6.492 0.4755 0.1994 -0.2021 107DOPC H15X 5652 4.940 4.092 6.588 1.5300 2.4776 -1.5692 107DOPC H15Y 5653 4.875 4.126 6.438 -1.9202 0.6706 2.3153 107DOPC C316 5654 5.063 4.009 6.441 -0.4806 0.0898 0.4804 107DOPC H16X 5655 5.061 3.996 6.331 -0.9925 -0.0138 0.4985 107DOPC H16Y 5656 5.131 4.093 6.464 0.6149 0.2855 -3.0135 107DOPC C317 5657 5.120 3.889 6.522 0.4275 0.6985 -0.5757 107DOPC H17X 5658 5.110 3.928 6.625 2.7504 0.4585 -0.2108 107DOPC H17Y 5659 5.065 3.793 6.509 1.2616 -0.0315 1.1116 107DOPC C318 5660 5.270 3.856 6.496 0.1291 0.2065 0.4191 107DOPC H18X 5661 5.336 3.941 6.526 -1.8923 1.6234 1.0812 107DOPC H18Y 5662 5.306 3.770 6.556 -2.2328 -0.4119 1.0427 107DOPC H18Z 5663 5.280 3.838 6.387 0.1467 -0.1847 0.4857 108DOPC N 5664 1.055 9.938 8.374 0.2907 -0.4171 -0.0483 108DOPC C12 5665 1.001 9.802 8.390 0.2097 0.2529 -0.1423 108DOPC H12A 5666 0.937 9.802 8.476 0.4542 1.6707 0.0616 108DOPC H12B 5667 1.086 9.737 8.403 1.1631 1.0485 -1.9199 108DOPC C13 5668 1.103 9.966 8.234 -0.6787 0.6120 0.3468 108DOPC H13A 5669 1.023 9.949 8.163 -1.0804 3.6174 -0.0186 108DOPC H13B 5670 1.132 10.068 8.219 -0.4666 0.6351 0.8896 108DOPC H13C 5671 1.178 9.901 8.192 -1.6503 -0.9700 0.9442 108DOPC C14 5672 1.170 9.976 8.466 -0.0145 0.5742 -0.0494 108DOPC H14A 5673 1.186 10.082 8.469 1.8522 0.3283 -0.2781 108DOPC H14B 5674 1.153 9.944 8.568 -0.6959 3.0146 0.6697 108DOPC H14C 5675 1.262 9.927 8.437 0.5378 1.3595 0.3538 108DOPC C15 5676 0.941 10.037 8.407 -0.4361 0.0677 0.1909 108DOPC H15A 5677 0.856 10.002 8.350 -1.4924 -1.8713 2.7783 108DOPC H15B 5678 0.980 10.135 8.385 -2.7242 0.3992 -3.1446 108DOPC H15C 5679 0.904 10.032 8.508 1.6122 -0.0105 0.9783 108DOPC C11 5680 0.903 9.744 8.279 0.0591 0.0141 -0.2298 108DOPC H11A 5681 0.954 9.740 8.180 -1.4237 -3.8208 -1.0290 108DOPC H11B 5682 0.883 9.636 8.298 -0.8082 0.4583 1.5491 108DOPC P 5683 0.654 9.775 8.360 0.1940 0.3563 0.3290 108DOPC O13 5684 0.565 9.894 8.370 0.3551 0.8401 -0.2454 108DOPC O14 5685 0.697 9.728 8.494 -0.3093 -0.0075 0.3685 108DOPC O12 5686 0.782 9.820 8.277 -0.1075 0.8511 -0.1572 108DOPC O11 5687 0.576 9.658 8.280 0.4010 -0.3868 -0.2013 108DOPC C1 5688 0.603 9.640 8.137 -0.2422 0.1157 0.1652 108DOPC HA 5689 0.564 9.542 8.104 -0.6321 1.0351 -2.2416 108DOPC HB 5690 0.713 9.635 8.118 -0.3913 0.3209 -0.7619 108DOPC C2 5691 0.526 9.747 8.050 0.5397 0.1385 -0.3978 108DOPC HS 5692 0.504 9.707 7.949 -0.6135 1.0693 -0.5323 108DOPC O21 5693 0.591 9.873 8.037 0.1275 0.6743 -0.5109 108DOPC C21 5694 0.721 9.871 7.993 0.1758 -0.6314 -0.0576 108DOPC O22 5695 0.766 9.780 7.927 -0.5772 -0.6269 -0.3599 108DOPC C22 5696 0.774 10.014 8.008 -0.1365 0.3779 -0.4682 108DOPC H2R 5697 0.780 10.043 8.115 2.9763 -0.3231 -0.3444 108DOPC H2S 5698 0.698 10.084 7.968 -1.4015 -0.4994 0.3376 108DOPC C3 5699 0.375 9.769 8.100 -0.8104 0.4578 0.3183 108DOPC HX 5700 0.382 9.836 8.189 3.7032 -0.4550 0.9160 108DOPC HY 5701 0.346 9.669 8.140 -1.6688 1.2535 1.8100 108DOPC O31 5702 0.285 9.810 7.996 -0.2077 -0.7280 -0.4571 108DOPC C31 5703 0.288 9.938 7.962 -0.6032 -0.3407 0.3268 108DOPC O32 5704 0.360 10.030 8.006 -0.0577 -0.0922 -0.6496 108DOPC C32 5705 0.183 9.969 7.853 -0.0273 0.3577 -0.0026 108DOPC H2X 5706 0.082 9.926 7.873 0.5085 -2.7077 -2.9503 108DOPC H2Y 5707 0.174 10.079 7.866 0.4443 0.0847 3.5895 108DOPC C23 5708 0.918 10.025 7.948 0.8479 -0.3045 -0.3085 108DOPC H3R 5709 0.905 10.005 7.839 -1.7013 0.2799 -0.1731 108DOPC H3S 5710 0.977 9.941 7.991 0.2668 0.1176 1.4066 108DOPC C24 5711 0.989 10.157 7.968 0.0756 -0.0225 -0.1353 108DOPC H4R 5712 1.098 10.141 7.958 0.6994 2.4471 1.8054 108DOPC H4S 5713 0.984 10.192 8.073 1.9855 1.3861 -0.4602 108DOPC C25 5714 0.932 10.262 7.866 0.0817 -0.6371 -0.7587 108DOPC H5R 5715 0.821 10.254 7.865 -0.1135 1.5462 -0.7454 108DOPC H5S 5716 0.968 10.255 7.761 0.4681 1.7337 -0.8499 108DOPC C26 5717 0.981 10.406 7.911 -0.4998 0.0229 0.4567 108DOPC H6R 5718 1.091 10.407 7.896 -0.5991 -1.0936 -0.5515 108DOPC H6S 5719 0.958 10.437 8.015 2.0274 -0.0444 1.0817 108DOPC C27 5720 0.921 10.520 7.820 -0.2247 -0.8493 -0.1987 108DOPC H7R 5721 0.977 10.611 7.849 0.1397 -1.0126 -0.3871 108DOPC H7S 5722 0.820 10.545 7.861 0.5500 -0.0690 1.3136 108DOPC C28 5723 0.912 10.512 7.666 -0.7357 0.3650 0.1313 108DOPC H8R 5724 0.849 10.428 7.631 3.1822 -2.0454 -1.8895 108DOPC H8S 5725 1.009 10.470 7.631 0.6180 2.9199 0.5070 108DOPC C29 5726 0.888 10.649 7.596 0.6830 -0.2884 -0.7347 108DOPC H9R 5727 0.784 10.684 7.606 1.0804 0.4389 1.4843 108DOPC C210 5728 0.973 10.722 7.521 0.0586 0.4580 -0.4282 108DOPC H10R 5729 0.938 10.805 7.459 -0.1913 0.3737 -0.4006 108DOPC C211 5730 1.115 10.684 7.486 0.4315 0.5420 0.8920 108DOPC H11R 5731 1.145 10.690 7.379 0.3108 -1.8080 0.6871 108DOPC H11S 5732 1.130 10.580 7.522 -2.2703 0.8055 3.0720 108DOPC C212 5733 1.216 10.762 7.569 0.1590 -0.9173 -0.1607 108DOPC H12R 5734 1.223 10.736 7.677 -1.7151 -0.0112 0.2145 108DOPC H12S 5735 1.179 10.866 7.564 -4.6926 -2.3709 0.9095 108DOPC C213 5736 1.361 10.753 7.528 -0.4368 0.7067 -0.4141 108DOPC H13R 5737 1.360 10.735 7.418 -2.4160 -0.8792 -0.2074 108DOPC H13S 5738 1.400 10.662 7.579 -1.3541 -0.9688 -2.5408 108DOPC C214 5739 1.455 10.871 7.560 -0.3009 -0.3482 -0.1545 108DOPC H14R 5740 1.418 10.965 7.514 1.5471 -0.4297 -1.9374 108DOPC H14S 5741 1.550 10.851 7.507 -0.0376 0.2886 0.0692 108DOPC C215 5742 1.470 10.889 7.710 -0.0955 -0.7831 -0.0270 108DOPC H15R 5743 1.477 10.786 7.751 1.3219 -0.0773 1.6554 108DOPC H15S 5744 1.373 10.927 7.747 0.0846 0.2109 -0.5430 108DOPC C216 5745 1.591 10.971 7.752 -0.0083 -0.0035 -0.2960 108DOPC H16R 5746 1.560 11.077 7.752 -2.7861 -0.7074 1.3645 108DOPC H16S 5747 1.671 10.955 7.676 -0.1767 -1.8724 -0.1291 108DOPC C217 5748 1.627 10.941 7.897 -0.4305 -0.5904 0.2886 108DOPC H17R 5749 1.730 10.972 7.923 0.0716 -0.4822 -1.6396 108DOPC H17S 5750 1.637 10.832 7.915 -1.3883 -0.7315 -0.0056 108DOPC C218 5751 1.538 11.006 8.007 -0.0268 0.3023 -0.2464 108DOPC H18R 5752 1.558 11.116 8.004 0.5618 0.2017 -0.1207 108DOPC H18S 5753 1.577 10.971 8.105 0.4462 -1.2164 -0.9629 108DOPC H18T 5754 1.430 10.980 8.002 0.2650 -1.0407 0.1579 108DOPC C33 5755 0.215 9.911 7.709 -0.4301 -0.7043 -0.2091 108DOPC H3X 5756 0.221 9.801 7.700 -2.2831 -0.6806 -2.7563 108DOPC H3Y 5757 0.316 9.949 7.681 -0.6031 -0.0789 -0.0026 108DOPC C34 5758 0.134 9.962 7.591 0.4040 -1.0335 0.0903 108DOPC H4X 5759 0.186 9.952 7.494 -2.5269 -0.6495 -1.6100 108DOPC H4Y 5760 0.121 10.071 7.602 1.4764 -0.9118 0.2662 108DOPC C35 5761 11.886 9.914 7.586 -0.8938 0.8407 -0.7741 108DOPC H5X 5762 11.845 9.949 7.683 -1.1246 1.1046 -0.9642 108DOPC H5Y 5763 11.900 9.804 7.582 2.5771 1.2143 -2.5671 108DOPC C36 5764 11.793 9.960 7.463 -0.3315 0.5943 0.2055 108DOPC H6X 5765 11.692 9.917 7.481 -0.5408 1.2662 0.6829 108DOPC H6Y 5766 11.782 10.070 7.475 2.6135 0.9430 0.4315 108DOPC C37 5767 -0.032 9.917 7.334 -0.9195 -0.1422 -0.0337 108DOPC H7X 5768 0.064 9.973 7.331 -0.7175 -0.4545 0.5108 108DOPC H7Y 5769 -0.006 9.809 7.322 -0.6650 0.1035 -2.1127 108DOPC C38 5770 11.774 9.956 7.208 -0.2257 -0.4740 0.3626 108DOPC H8X 5771 11.843 9.939 7.123 0.0526 -1.7032 0.8048 108DOPC H8Y 5772 11.748 10.064 7.209 -0.0852 -0.4406 0.4537 108DOPC C39 5773 11.656 9.868 7.189 0.7384 -0.1293 -0.2339 108DOPC H9X 5774 11.596 9.846 7.278 1.4659 2.6757 1.0416 108DOPC C310 5775 11.611 9.804 7.078 0.1688 -0.5554 0.8768 108DOPC H10X 5776 11.527 9.734 7.083 -0.2465 -0.0261 1.5313 108DOPC C311 5777 11.678 9.811 6.937 0.6933 -0.0616 0.5384 108DOPC H11X 5778 11.789 9.807 6.942 0.7410 -0.9586 -0.6988 108DOPC H11Y 5779 11.654 9.912 6.898 -1.5876 -0.6955 0.1686 108DOPC C312 5780 11.625 9.713 6.828 0.3044 0.5542 0.7308 108DOPC H12X 5781 11.690 9.746 6.743 2.8105 -1.1071 1.8886 108DOPC H12Y 5782 11.519 9.732 6.802 0.4649 -0.8442 -1.2251 108DOPC C313 5783 11.654 9.564 6.853 0.3179 -0.1095 -0.1530 108DOPC H13X 5784 11.763 9.544 6.861 0.2204 -1.6103 -1.8080 108DOPC H13Y 5785 11.601 9.532 6.945 -1.5334 -1.0044 -1.4446 108DOPC C314 5786 11.604 9.475 6.731 0.4199 -0.5622 -0.2512 108DOPC H14X 5787 11.655 9.513 6.640 0.4900 1.5991 0.6300 108DOPC H14Y 5788 11.633 9.372 6.760 -1.7865 -0.9466 0.7780 108DOPC C315 5789 11.448 9.465 6.724 0.2199 0.3156 -0.0478 108DOPC H15X 5790 11.408 9.556 6.674 -0.8413 0.2975 0.7514 108DOPC H15Y 5791 11.405 9.448 6.824 2.5009 -1.0731 0.7652 108DOPC C316 5792 11.402 9.349 6.638 0.0794 0.1926 -0.4719 108DOPC H16X 5793 11.443 9.360 6.535 -0.7245 3.1426 -0.5615 108DOPC H16Y 5794 11.430 9.255 6.689 1.3073 0.3508 -0.8276 108DOPC C317 5795 11.251 9.347 6.637 0.3313 0.2116 -0.0644 108DOPC H17X 5796 11.218 9.259 6.578 2.7666 0.1522 -1.5176 108DOPC H17Y 5797 11.227 9.324 6.743 1.1520 0.5324 0.1988 108DOPC C318 5798 11.178 9.471 6.580 -0.1242 -0.2485 0.5996 108DOPC H18X 5799 11.181 9.559 6.648 -0.2647 -0.4247 0.8361 108DOPC H18Y 5800 11.222 9.482 6.479 1.4548 -0.3285 1.2613 108DOPC H18Z 5801 11.070 9.443 6.569 0.4332 -1.9177 -1.2235 109DOPC N 5802 3.719 11.872 8.707 0.7665 -0.0602 0.1086 109DOPC C12 5803 3.658 0.027 8.572 0.2010 0.2949 -0.7063 109DOPC H12A 5804 3.743 0.041 8.507 -0.0308 1.3668 -0.8046 109DOPC H12B 5805 3.601 0.118 8.583 -2.2118 -1.3705 1.7471 109DOPC C13 5806 3.814 0.084 8.754 0.9079 -0.1835 1.1848 109DOPC H13A 5807 3.896 0.089 8.685 0.5731 0.1331 0.8054 109DOPC H13B 5808 3.761 0.178 8.760 -1.5492 -1.4288 0.3143 109DOPC H13C 5809 3.856 0.076 8.853 -1.1404 1.0459 2.2391 109DOPC C14 5810 3.776 11.735 8.693 -0.1248 0.6472 0.4438 109DOPC H14A 5811 3.808 11.694 8.787 0.8322 -1.4181 -0.7280 109DOPC H14B 5812 3.696 11.673 8.655 2.3530 -1.9007 -1.0027 109DOPC H14C 5813 3.861 11.736 8.625 1.0001 -1.8533 1.7046 109DOPC C15 5814 3.603 11.861 8.801 0.1245 0.0314 -0.1939 109DOPC H15A 5815 3.560 11.960 8.799 0.4014 0.1642 0.2911 109DOPC H15B 5816 3.630 11.844 8.904 1.7592 0.2541 -0.5569 109DOPC H15C 5817 3.526 11.794 8.767 -0.1718 0.5076 -0.4743 109DOPC C11 5818 3.550 11.820 8.501 0.0747 -0.4716 0.1058 109DOPC H11A 5819 3.543 11.845 8.393 2.1301 1.6318 0.3611 109DOPC H11B 5820 3.602 11.722 8.492 -0.9698 -1.0259 0.0329 109DOPC P 5821 3.296 11.878 8.566 0.6223 -0.3789 -0.7398 109DOPC O13 5822 3.306 0.108 8.649 -0.4574 -0.1381 0.7223 109DOPC O14 5823 3.172 11.794 8.587 0.4282 -0.1705 0.1972 109DOPC O12 5824 3.429 11.806 8.578 -0.1135 0.4312 -0.7951 109DOPC O11 5825 3.298 0.033 8.420 -0.0306 0.1692 0.1168 109DOPC C1 5826 3.291 0.169 8.382 0.2068 -0.3700 -1.1587 109DOPC HA 5827 3.394 0.210 8.390 -0.2280 0.4133 1.8236 109DOPC HB 5828 3.218 0.225 8.445 0.0639 -0.7925 -0.9379 109DOPC C2 5829 3.252 0.185 8.232 0.3320 -0.6798 0.5815 109DOPC HS 5830 3.227 0.290 8.206 0.1258 0.0911 3.4717 109DOPC O21 5831 3.147 0.098 8.198 0.0831 -0.6380 0.1144 109DOPC C21 5832 3.031 0.142 8.243 -0.2178 0.5411 -1.2597 109DOPC O22 5833 3.012 0.250 8.305 -0.5293 0.2702 0.4177 109DOPC C22 5834 2.928 11.924 8.216 -0.2456 -0.3158 -0.2304 109DOPC H2R 5835 2.943 11.855 8.302 -1.1717 -1.6974 -1.1199 109DOPC H2S 5836 2.955 11.871 8.122 0.9620 0.8032 -0.5421 109DOPC C3 5837 3.368 0.145 8.139 -0.1878 1.2766 -0.1257 109DOPC HX 5838 3.412 0.047 8.167 -1.5904 0.8198 0.5801 109DOPC HY 5839 3.437 0.229 8.162 2.3500 -0.3284 -1.3685 109DOPC O31 5840 3.337 0.149 8.003 -0.6645 -0.2114 -0.1596 109DOPC C31 5841 3.304 0.037 7.932 0.8955 0.4294 0.0183 109DOPC O32 5842 3.314 11.815 7.977 0.3457 -0.5674 0.5222 109DOPC C32 5843 3.263 0.080 7.796 -0.1205 -0.1241 0.6622 109DOPC H2X 5844 3.328 0.163 7.759 -0.0169 -0.0346 1.0405 109DOPC H2Y 5845 3.272 -0.008 7.729 -0.3748 0.4301 -0.1095 109DOPC C23 5846 2.778 0.081 8.216 -0.4876 -0.1144 0.1924 109DOPC H3R 5847 2.765 0.147 8.304 0.4998 -0.8329 0.9019 109DOPC H3S 5848 2.704 -0.001 8.206 -2.2845 1.4477 0.1086 109DOPC C24 5849 2.766 0.181 8.093 0.2259 0.1351 0.7326 109DOPC H4R 5850 2.771 0.128 7.995 1.9355 -0.3963 1.0703 109DOPC H4S 5851 2.847 0.257 8.097 -0.6400 1.2848 -1.4890 109DOPC C25 5852 2.638 0.271 8.096 -0.2306 -0.3834 -0.2356 109DOPC H5R 5853 2.614 0.310 8.197 1.7253 0.8730 -0.1957 109DOPC H5S 5854 2.554 0.204 8.068 1.5355 -1.8146 -2.4560 109DOPC C26 5855 2.630 0.395 7.998 -0.2041 0.2842 -0.4177 109DOPC H6R 5856 2.680 0.479 8.051 -1.7049 1.0507 -0.1537 109DOPC H6S 5857 2.522 0.422 8.002 0.1959 1.8408 1.8683 109DOPC C27 5858 2.679 0.367 7.853 -0.1873 -0.0675 0.0526 109DOPC H7R 5859 2.597 0.303 7.816 -0.9560 1.0760 -0.2880 109DOPC H7S 5860 2.771 0.307 7.842 0.2198 0.8903 -2.2119 109DOPC C28 5861 2.694 0.495 7.769 0.0357 0.4793 0.3564 109DOPC H8R 5862 2.765 0.569 7.811 0.6389 0.2170 -0.1794 109DOPC H8S 5863 2.589 0.532 7.765 -0.0832 0.0606 -0.5662 109DOPC C29 5864 2.742 0.465 7.632 0.2879 -0.7854 -0.3248 109DOPC H9R 5865 2.788 0.367 7.617 2.9939 0.6182 -2.0420 109DOPC C210 5866 2.709 0.539 7.523 -0.0291 0.1044 -0.0894 109DOPC H10R 5867 2.743 0.507 7.423 -1.3502 -0.4505 -0.3755 109DOPC C211 5868 2.628 0.662 7.517 0.2494 -0.7598 -0.2810 109DOPC H11R 5869 2.701 0.746 7.513 0.0566 -0.5196 0.8791 109DOPC H11S 5870 2.553 0.688 7.595 -0.1951 1.6832 -1.4258 109DOPC C212 5871 2.548 0.680 7.384 0.1781 0.3163 0.6096 109DOPC H12R 5872 2.616 0.716 7.304 0.1232 0.6901 0.7257 109DOPC H12S 5873 2.482 0.767 7.404 0.2130 0.7605 -1.0164 109DOPC C213 5874 2.471 0.560 7.335 -0.7784 0.0160 -0.3122 109DOPC H13R 5875 2.384 0.560 7.404 0.5598 1.7590 1.4942 109DOPC H13S 5876 2.526 0.465 7.351 -0.6276 -0.4265 -2.9999 109DOPC C214 5877 2.429 0.564 7.188 -0.0222 0.1609 0.4720 109DOPC H14R 5878 2.405 0.670 7.166 1.6079 0.7642 1.4436 109DOPC H14S 5879 2.338 0.506 7.162 0.3705 0.5395 -1.9875 109DOPC C215 5880 2.544 0.516 7.100 -0.1809 0.2392 0.5149 109DOPC H15R 5881 2.633 0.579 7.121 -0.8341 0.6339 2.3423 109DOPC H15S 5882 2.519 0.530 6.993 0.6586 0.9541 0.4112 109DOPC C216 5883 2.589 0.366 7.126 0.1751 0.8592 -0.0461 109DOPC H16R 5884 2.505 0.295 7.109 0.1426 1.1515 -1.1657 109DOPC H16S 5885 2.624 0.347 7.230 0.8772 -0.5783 -0.5173 109DOPC C217 5886 2.695 0.328 7.025 -0.0543 0.2348 -0.4833 109DOPC H17R 5887 2.773 0.407 7.020 0.7060 -0.5759 -3.5683 109DOPC H17S 5888 2.652 0.342 6.924 -1.8678 0.4994 0.2899 109DOPC C218 5889 2.762 0.194 7.058 0.4779 -0.0510 0.3804 109DOPC H18R 5890 2.859 0.186 7.004 -0.4288 -1.4627 -1.1475 109DOPC H18S 5891 2.703 0.112 7.011 -0.3162 1.4175 -1.3099 109DOPC H18T 5892 2.769 0.175 7.167 1.4908 -0.5131 0.2417 109DOPC C33 5893 3.115 0.120 7.801 -0.1850 0.1960 0.2579 109DOPC H3X 5894 3.097 0.214 7.858 0.8736 0.5414 0.0492 109DOPC H3Y 5895 3.056 0.050 7.863 -1.8623 0.0888 -1.3895 109DOPC C34 5896 3.050 0.150 7.658 1.3290 -0.1050 0.0806 109DOPC H4X 5897 2.968 0.223 7.675 1.4622 0.2382 -0.6884 109DOPC H4Y 5898 3.000 0.062 7.612 4.2024 -0.7683 -2.0491 109DOPC C35 5899 3.144 0.204 7.553 0.1622 0.0712 -0.1114 109DOPC H5X 5900 3.202 0.129 7.495 -0.8778 0.0328 -1.1355 109DOPC H5Y 5901 3.219 0.273 7.597 1.8499 -0.4666 -1.9591 109DOPC C36 5902 3.071 0.275 7.444 -0.2069 0.2520 0.5864 109DOPC H6X 5903 2.999 0.208 7.392 0.9316 -0.4762 -0.1031 109DOPC H6Y 5904 3.016 0.363 7.483 1.6844 0.7474 2.3073 109DOPC C37 5905 3.169 0.323 7.336 0.0827 0.0995 -0.3619 109DOPC H7X 5906 3.238 0.398 7.380 -1.6762 1.6463 -0.1349 109DOPC H7Y 5907 3.218 0.228 7.304 -3.0032 -1.4073 -0.9885 109DOPC C38 5908 3.089 0.387 7.220 -0.6793 -0.2656 -0.2378 109DOPC H8X 5909 3.035 0.296 7.186 -4.1045 1.6173 -0.2879 109DOPC H8Y 5910 3.163 0.405 7.139 -0.2103 -1.9871 -0.2164 109DOPC C39 5911 3.010 0.507 7.262 -0.8051 0.3088 0.4512 109DOPC H9X 5912 2.962 0.497 7.360 -1.7635 -2.8750 -0.2260 109DOPC C310 5913 3.025 0.632 7.210 -0.8111 -0.5343 -0.7471 109DOPC H10X 5914 2.963 0.713 7.251 -1.5543 -1.6293 0.3664 109DOPC C311 5915 3.105 0.683 7.091 -0.2467 -0.0452 -0.2618 109DOPC H11X 5916 3.213 0.665 7.112 -0.2122 -1.9873 -1.8220 109DOPC H11Y 5917 3.097 0.793 7.087 -1.3695 -0.1141 -0.2345 109DOPC C312 5918 3.054 0.617 6.960 -0.7469 0.1815 0.0444 109DOPC H12X 5919 2.947 0.643 6.949 -0.3195 1.8501 -0.4870 109DOPC H12Y 5920 3.050 0.506 6.947 -1.1547 0.3206 -1.1162 109DOPC C313 5921 3.119 0.681 6.841 0.2672 -0.5379 0.0100 109DOPC H13X 5922 3.082 0.784 6.822 2.0968 -0.3235 -2.9663 109DOPC H13Y 5923 3.227 0.690 6.864 1.0277 -2.3608 -2.3961 109DOPC C314 5924 3.121 0.599 6.711 0.6555 0.4288 -0.3701 109DOPC H14X 5925 3.166 0.499 6.732 0.7394 0.2827 -1.2001 109DOPC H14Y 5926 3.019 0.572 6.675 -0.1589 -0.0921 2.1542 109DOPC C315 5927 3.206 0.676 6.613 0.0639 -0.6252 0.7804 109DOPC H15X 5928 3.305 0.690 6.661 0.6228 -2.2357 0.1873 109DOPC H15Y 5929 3.159 0.775 6.598 0.9719 0.0182 2.0273 109DOPC C316 5930 3.231 0.618 6.472 -0.1604 0.4418 -0.4898 109DOPC H16X 5931 3.332 0.573 6.485 0.2092 1.4714 0.3225 109DOPC H16Y 5932 3.157 0.538 6.455 -0.7216 0.7282 0.5451 109DOPC C317 5933 3.244 0.708 6.348 -0.2268 -0.1102 0.3975 109DOPC H17X 5934 3.151 0.720 6.289 -0.1013 0.6711 0.3577 109DOPC H17Y 5935 3.278 0.805 6.389 3.0452 -0.9899 0.0972 109DOPC C318 5936 3.357 0.674 6.256 -0.3155 -0.6566 0.2669 109DOPC H18X 5937 3.339 0.599 6.177 0.1482 0.4106 -0.8894 109DOPC H18Y 5938 3.381 0.762 6.193 0.0985 -0.1038 1.1693 109DOPC H18Z 5939 3.451 0.655 6.313 1.0651 0.6127 -1.4673 110DOPC N 5940 10.992 6.461 8.283 0.8790 -0.0164 -0.2705 110DOPC C12 5941 10.973 6.444 8.432 0.7362 0.3572 -0.0409 110DOPC H12A 5942 10.893 6.372 8.444 0.7490 0.2674 -0.4706 110DOPC H12B 5943 10.935 6.529 8.485 -0.4308 0.0218 -0.3035 110DOPC C13 5944 11.062 6.590 8.259 -0.0682 0.1310 -0.5595 110DOPC H13A 5945 11.005 6.670 8.304 1.9778 1.8468 -0.8699 110DOPC H13B 5946 11.159 6.582 8.305 -0.7129 -2.6610 0.4779 110DOPC H13C 5947 11.072 6.621 8.156 1.3787 3.1707 0.3548 110DOPC C14 5948 10.863 6.470 8.224 0.6358 -0.2707 0.0675 110DOPC H14A 5949 10.861 6.486 8.117 3.1042 -1.8378 -0.3030 110DOPC H14B 5950 10.798 6.388 8.248 0.2982 0.1186 0.4984 110DOPC H14C 5951 10.811 6.549 8.276 0.9110 -0.6304 0.9035 110DOPC C15 5952 11.066 6.344 8.227 0.3628 -0.0224 0.1810 110DOPC H15A 5953 11.093 6.359 8.124 2.3950 -1.2726 0.4663 110DOPC H15B 5954 11.018 6.248 8.238 -0.3171 0.1422 -1.1895 110DOPC H15C 5955 11.161 6.343 8.279 -0.3782 -0.2044 1.6005 110DOPC C11 5956 11.094 6.386 8.507 0.0860 0.1724 0.5134 110DOPC H11A 5957 11.061 6.356 8.608 1.1168 -1.0759 0.5002 110DOPC H11B 5958 11.124 6.288 8.464 0.6674 -0.1234 1.5857 110DOPC P 5959 11.210 6.606 8.606 -0.0897 -0.1002 0.3852 110DOPC O13 5960 11.301 6.577 8.722 0.7135 -0.0256 -0.5165 110DOPC O14 5961 11.075 6.659 8.648 0.1750 0.2982 -0.7337 110DOPC O12 5962 11.205 6.479 8.507 1.0269 -0.6235 -0.3434 110DOPC O11 5963 11.280 6.712 8.516 -0.3422 -0.2381 -0.0322 110DOPC C1 5964 11.404 6.682 8.440 0.7121 0.0045 0.5565 110DOPC HA 5965 11.397 6.581 8.394 -0.5239 0.3689 -0.0990 110DOPC HB 5966 11.497 6.674 8.501 0.2885 -0.1597 1.1950 110DOPC C2 5967 11.430 6.777 8.328 0.1391 0.3381 0.2851 110DOPC HS 5968 11.455 6.875 8.374 2.7822 0.0469 -0.3713 110DOPC O21 5969 11.306 6.792 8.255 -0.1185 -0.0525 -0.1675 110DOPC C21 5970 11.295 6.910 8.184 -0.7371 0.1013 0.1629 110DOPC O22 5971 11.368 7.007 8.193 0.5376 0.4608 0.5227 110DOPC C22 5972 11.176 6.903 8.082 -0.3549 0.0204 0.5159 110DOPC H2R 5973 11.101 6.975 8.121 2.1414 2.3866 1.2205 110DOPC H2S 5974 11.141 6.797 8.082 -1.6169 0.3841 -1.3573 110DOPC C3 5975 11.548 6.735 8.230 0.2977 -0.3701 0.5265 110DOPC HX 5976 11.630 6.708 8.299 2.5712 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120DOPC C214 7395 11.221 11.665 6.556 0.0650 0.1076 0.6844 120DOPC H14R 7396 11.310 11.602 6.578 -0.2773 -0.8276 -0.5455 120DOPC H14S 7397 11.249 11.772 6.545 0.3707 -0.1979 -2.1140 120DOPC C215 7398 11.173 11.619 6.418 -0.5246 0.6099 -0.6289 120DOPC H15R 7399 11.170 11.508 6.419 4.6170 0.1768 -2.3364 120DOPC H15S 7400 11.253 11.634 6.342 0.6372 -0.8117 0.2658 120DOPC C216 7401 11.038 11.677 6.367 -0.3335 0.2570 -1.5983 120DOPC H16R 7402 11.031 11.784 6.396 0.0375 -0.3426 0.9195 120DOPC H16S 7403 10.957 11.628 6.425 2.4719 -1.6063 1.0473 120DOPC C217 7404 11.009 11.653 6.221 0.1771 0.2783 0.3265 120DOPC H17R 7405 10.901 11.674 6.205 -0.3663 -0.8899 2.2051 120DOPC H17S 7406 11.016 11.543 6.207 -0.4484 0.2580 0.1113 120DOPC C218 7407 11.103 11.720 6.117 -0.1589 0.9349 -0.0029 120DOPC H18R 7408 11.205 11.735 6.158 -0.5309 0.0900 1.2931 120DOPC H18S 7409 11.076 11.827 6.103 -2.2534 0.4718 0.0719 120DOPC H18T 7410 11.098 11.679 6.014 2.1377 0.9886 -0.1717 120DOPC C33 7411 0.080 11.816 7.668 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7549 2.324 5.510 7.405 -0.8764 -0.3651 0.1273 121DOPC H3X 7550 2.358 5.615 7.408 -3.9074 0.7143 -0.1588 121DOPC H3Y 7551 2.223 5.495 7.448 0.1774 -2.3792 2.1486 121DOPC C34 7552 2.312 5.483 7.252 0.5461 -0.0974 0.3245 121DOPC H4X 7553 2.258 5.386 7.244 0.3731 0.1221 -1.5698 121DOPC H4Y 7554 2.413 5.472 7.207 0.2926 1.2406 -0.6290 121DOPC C35 7555 2.227 5.592 7.184 0.2346 -0.3256 0.2107 121DOPC H5X 7556 2.268 5.693 7.203 0.5968 -0.2209 -1.0318 121DOPC H5Y 7557 2.125 5.570 7.222 0.5456 -1.0856 0.6388 121DOPC C36 7558 2.222 5.579 7.035 -0.2892 0.0372 0.2630 121DOPC H6X 7559 2.323 5.590 6.989 -0.9905 -1.3925 -1.7937 121DOPC H6Y 7560 2.194 5.475 7.007 -0.3581 0.3593 -0.9263 121DOPC C37 7561 2.114 5.671 6.969 0.2469 -0.6253 -1.0060 121DOPC H7X 7562 2.031 5.672 7.042 2.5266 -0.2362 1.8001 121DOPC H7Y 7563 2.161 5.771 6.956 1.0167 -1.0572 -1.6335 121DOPC C38 7564 2.065 5.628 6.829 -0.0756 0.5036 0.4201 121DOPC H8X 7565 2.010 5.533 6.842 -0.8735 0.9922 0.6688 121DOPC H8Y 7566 2.148 5.617 6.756 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0.8632 -0.1662 121DOPC H15X 7584 1.735 5.535 6.212 1.3322 2.5045 1.9264 121DOPC H15Y 7585 1.596 5.628 6.274 0.1218 0.9484 -1.5790 121DOPC C316 7586 1.546 5.438 6.177 -0.8238 -0.2224 -0.4919 121DOPC H16X 7587 1.577 5.471 6.075 0.0792 -0.2426 -0.2313 121DOPC H16Y 7588 1.565 5.331 6.199 1.4894 0.1273 -0.4996 121DOPC C317 7589 1.401 5.470 6.200 -0.5871 -0.5088 -0.5227 121DOPC H17X 7590 1.382 5.462 6.309 1.0917 -1.5337 -0.2581 121DOPC H17Y 7591 1.379 5.575 6.171 2.5257 0.1337 -0.8909 121DOPC C318 7592 1.300 5.373 6.138 -0.1801 0.0487 0.2407 121DOPC H18X 7593 1.318 5.265 6.158 -0.9070 -0.4104 -1.4360 121DOPC H18Y 7594 1.198 5.397 6.176 -0.5609 -2.9431 1.3798 121DOPC H18Z 7595 1.292 5.379 6.028 0.6685 0.2530 0.1817 122DOPC N 7596 6.101 6.924 8.837 0.1435 -0.5560 -0.0116 122DOPC C12 7597 6.115 6.949 8.693 -0.1422 -0.6559 0.0074 122DOPC H12A 7598 6.209 6.915 8.652 -0.6913 -0.1524 -1.7409 122DOPC H12B 7599 6.111 7.057 8.687 1.7501 -0.5261 0.3180 122DOPC C13 7600 5.966 6.977 8.884 0.0938 0.8243 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122DOPC O12 7618 6.025 6.745 8.587 -0.2618 -0.1702 0.3870 122DOPC O11 7619 5.964 6.708 8.344 0.9449 0.0065 0.4936 122DOPC C1 7620 6.093 6.713 8.302 -0.7576 -0.7326 -0.2135 122DOPC HA 7621 6.160 6.650 8.365 1.2134 0.4331 -1.0688 122DOPC HB 7622 6.137 6.814 8.308 -1.6756 -0.1306 -2.5234 122DOPC C2 7623 6.110 6.655 8.156 -0.5926 0.4170 0.4191 122DOPC HS 7624 6.219 6.638 8.146 -0.2852 1.3692 1.8336 122DOPC O21 7625 6.053 6.739 8.053 -0.2282 0.6224 0.9499 122DOPC C21 7626 6.108 6.716 7.932 -0.7956 -0.6186 -0.0740 122DOPC O22 7627 6.194 6.634 7.911 0.2432 0.1108 0.0024 122DOPC C22 7628 6.034 6.790 7.829 1.1898 -0.3121 0.4620 122DOPC H2R 7629 5.976 6.871 7.879 0.2611 -1.1818 0.8436 122DOPC H2S 7630 5.946 6.728 7.799 -1.9719 2.9572 2.2240 122DOPC C3 7631 6.037 6.515 8.160 -0.9725 0.2574 -0.0303 122DOPC HX 7632 5.931 6.536 8.189 -0.9472 0.0621 0.2076 122DOPC HY 7633 6.082 6.460 8.245 -0.2912 1.1035 0.1716 122DOPC O31 7634 6.036 6.442 8.034 -0.6138 0.2619 0.1916 122DOPC C31 7635 6.139 6.359 8.019 -0.0620 0.0314 0.7590 122DOPC O32 7636 6.215 6.322 8.108 0.3379 -0.1372 0.1442 122DOPC C32 7637 6.149 6.332 7.876 0.5947 0.9869 0.0752 122DOPC H2X 7638 6.086 6.243 7.854 0.2505 1.0144 0.9221 122DOPC H2Y 7639 6.118 6.416 7.809 -2.1062 0.9500 1.1609 122DOPC C23 7640 6.112 6.842 7.698 -0.1197 0.4317 0.8365 122DOPC H3R 7641 6.203 6.900 7.724 1.0017 -0.9091 0.0180 122DOPC H3S 7642 6.046 6.901 7.632 1.4049 -1.0090 -2.1592 122DOPC C24 7643 6.141 6.720 7.605 0.4647 -0.1879 -0.1562 122DOPC H4R 7644 6.042 6.672 7.586 0.0752 0.4945 0.1310 122DOPC H4S 7645 6.198 6.643 7.662 2.1965 1.6185 0.6388 122DOPC C25 7646 6.206 6.762 7.472 -0.5318 0.2663 -0.0618 122DOPC H5R 7647 6.280 6.841 7.496 -0.4004 0.1257 -0.0056 122DOPC H5S 7648 6.138 6.810 7.399 0.4407 1.0971 -0.4478 122DOPC C26 7649 6.270 6.653 7.397 0.1189 -0.2764 0.1716 122DOPC H6R 7650 6.338 6.605 7.470 -1.1079 2.5071 3.3972 122DOPC H6S 7651 6.327 6.700 7.313 2.6182 -0.8813 1.4183 122DOPC C27 7652 6.171 6.552 7.352 -0.1582 -0.0294 0.2752 122DOPC H7R 7653 6.101 6.611 7.289 -2.9271 -0.7606 2.4552 122DOPC H7S 7654 6.107 6.527 7.440 0.9317 -0.0470 1.0829 122DOPC C28 7655 6.224 6.429 7.290 -0.3427 0.0067 0.3778 122DOPC H8R 7656 6.283 6.453 7.199 0.0131 -1.9246 0.0446 122DOPC H8S 7657 6.139 6.374 7.245 -0.7581 0.8179 0.1695 122DOPC C29 7658 6.299 6.344 7.388 0.0396 -0.5412 -0.5633 122DOPC H9R 7659 6.325 6.386 7.486 -1.0794 0.1040 -0.5287 122DOPC C210 7660 6.347 6.222 7.361 -0.3716 0.4157 0.4189 122DOPC H10R 7661 6.404 6.172 7.441 1.0602 -0.2456 -0.9513 122DOPC C211 7662 6.345 6.149 7.237 -0.3274 -0.3477 0.6941 122DOPC H11R 7663 6.439 6.090 7.239 -0.0921 0.0302 1.2784 122DOPC H11S 7664 6.338 6.220 7.152 1.7826 1.5120 1.9658 122DOPC C212 7665 6.240 6.039 7.235 -0.3003 0.5182 0.2282 122DOPC H12R 7666 6.135 6.064 7.260 0.2116 0.8133 2.2548 122DOPC H12S 7667 6.266 5.948 7.294 -2.6308 -0.0851 0.4242 122DOPC C213 7668 6.217 5.995 7.086 0.3053 1.1758 0.1036 122DOPC H13R 7669 6.320 5.967 7.056 -0.0786 -1.4331 0.9792 122DOPC H13S 7670 6.191 6.081 7.021 -1.5021 0.7821 0.2598 122DOPC C214 7671 6.130 5.862 7.076 -0.0852 0.1336 -0.3134 122DOPC H14R 7672 6.075 5.855 6.979 1.0416 2.7679 -1.2161 122DOPC H14S 7673 6.064 5.857 7.165 0.3374 -2.7466 -0.0481 122DOPC C215 7674 6.205 5.725 7.098 -0.1306 0.2360 0.3348 122DOPC H15R 7675 6.288 5.735 7.171 0.1614 -1.9283 0.3750 122DOPC H15S 7676 6.245 5.709 6.996 0.3003 3.1068 -0.0284 122DOPC C216 7677 6.117 5.615 7.161 -0.5388 -0.5780 -0.3795 122DOPC H16R 7678 6.046 5.578 7.084 0.4201 -1.2291 -0.9710 122DOPC H16S 7679 6.060 5.661 7.245 -1.7785 0.8394 -1.9382 122DOPC C217 7680 6.199 5.500 7.214 -0.8696 0.3185 -0.2847 122DOPC H17R 7681 6.275 5.545 7.282 -0.8385 1.9273 -1.3195 122DOPC H17S 7682 6.248 5.444 7.131 -2.2005 -1.6859 0.2123 122DOPC C218 7683 6.120 5.408 7.299 0.0380 -0.0051 -0.3813 122DOPC H18R 7684 6.017 5.412 7.256 0.2750 -0.7268 -1.0464 122DOPC H18S 7685 6.125 5.448 7.402 2.8772 0.3839 -0.6065 122DOPC H18T 7686 6.162 5.306 7.314 1.2177 0.8265 2.5056 122DOPC C33 7687 6.294 6.287 7.833 0.2276 0.4769 -0.3728 122DOPC H3X 7688 6.364 6.343 7.899 0.7113 -1.9711 1.3160 122DOPC H3Y 7689 6.306 6.309 7.725 -1.4138 -1.5835 -1.0467 122DOPC C34 7690 6.313 6.134 7.841 0.0422 0.7014 -0.1480 122DOPC H4X 7691 6.239 6.094 7.914 0.2123 0.8711 0.1200 122DOPC H4Y 7692 6.411 6.111 7.888 0.1521 0.8217 -0.3211 122DOPC C35 7693 6.302 6.067 7.710 -0.3335 0.4259 0.2423 122DOPC H5X 7694 6.378 6.092 7.633 0.6344 -3.9750 -0.5018 122DOPC H5Y 7695 6.202 6.094 7.668 0.0164 1.0564 -0.1954 122DOPC C36 7696 6.298 5.913 7.734 0.5114 -1.0593 0.2287 122DOPC H6X 7697 6.388 5.874 7.787 -0.8242 -2.7151 1.3945 122DOPC H6Y 7698 6.209 5.895 7.798 -0.2248 0.6854 -0.2481 122DOPC C37 7699 6.304 5.844 7.591 -0.2440 -0.5561 0.1288 122DOPC H7X 7700 6.247 5.900 7.513 -0.3762 -1.1216 -0.1818 122DOPC H7Y 7701 6.411 5.842 7.561 -0.6222 -0.4672 -1.2974 122DOPC C38 7702 6.248 5.704 7.582 0.8947 0.3364 0.3091 122DOPC H8X 7703 6.275 5.656 7.485 0.0550 -2.7688 1.5071 122DOPC H8Y 7704 6.139 5.719 7.566 0.7791 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0.2874 -0.1460 122DOPC H15X 7722 6.424 4.943 7.284 -1.1731 0.6014 -1.6098 122DOPC H15Y 7723 6.544 5.069 7.236 -0.1336 0.1825 -0.3788 122DOPC C316 7724 6.339 5.112 7.200 0.0826 0.4989 -0.7940 122DOPC H16X 7725 6.246 5.104 7.260 0.2495 -0.5927 -0.6608 122DOPC H16Y 7726 6.358 5.221 7.191 -2.6308 1.0541 -0.8411 122DOPC C317 7727 6.331 5.050 7.062 -0.1156 0.2385 0.9783 122DOPC H17X 7728 6.428 5.067 7.010 -0.3246 0.0592 0.5271 122DOPC H17Y 7729 6.320 4.940 7.071 1.3073 0.0418 0.5600 122DOPC C318 7730 6.204 5.098 6.985 -0.5467 -0.6840 0.2553 122DOPC H18X 7731 6.234 5.190 6.931 -2.0476 -0.6702 -0.5901 122DOPC H18Y 7732 6.169 5.024 6.910 -0.5255 0.0357 -0.4749 122DOPC H18Z 7733 6.119 5.121 7.053 0.2867 -0.8784 1.3944 123DOPC N 7734 6.300 10.019 8.680 -0.7730 0.4612 -0.4894 123DOPC C12 7735 6.297 9.899 8.590 0.2670 -0.1744 0.6015 123DOPC H12A 7736 6.197 9.859 8.604 -0.4707 0.8106 -1.4035 123DOPC H12B 7737 6.378 9.832 8.615 0.7449 0.2368 0.1609 123DOPC C13 7738 6.276 9.982 8.821 -0.5472 -0.2321 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9.678 7.816 -0.5258 0.0235 -0.4564 123DOPC O32 7774 6.121 9.738 7.904 -0.6632 -1.0862 0.1450 123DOPC C32 7775 6.119 9.589 7.708 -0.5078 0.5254 -0.6795 123DOPC H2X 7776 6.013 9.564 7.728 -0.8849 2.4309 -0.0803 123DOPC H2Y 7777 6.136 9.644 7.613 1.1631 0.6010 -0.3751 123DOPC C23 7778 6.492 9.246 7.893 -0.3515 -0.5254 -0.0935 123DOPC H3R 7779 6.595 9.208 7.877 0.2342 0.4314 1.2460 123DOPC H3S 7780 6.464 9.287 7.793 1.2679 1.0278 0.0493 123DOPC C24 7781 6.407 9.129 7.935 0.0198 -0.4375 0.4436 123DOPC H4R 7782 6.304 9.164 7.954 -1.1463 -2.0138 -2.2970 123DOPC H4S 7783 6.443 9.091 8.033 0.2051 1.1942 1.0368 123DOPC C25 7784 6.408 9.009 7.840 0.5458 -0.1110 1.0203 123DOPC H5R 7785 6.357 8.923 7.889 -0.5925 0.7315 1.3493 123DOPC H5S 7786 6.509 8.970 7.813 0.7973 0.8565 0.5074 123DOPC C26 7787 6.325 9.030 7.710 -0.3197 0.5529 0.0234 123DOPC H6R 7788 6.369 9.109 7.645 0.6055 0.4448 0.5031 123DOPC H6S 7789 6.223 9.061 7.743 0.8074 3.0165 1.4832 123DOPC C27 7790 6.319 8.903 7.622 -0.5203 -0.2817 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123DOPC H13S 7808 6.416 8.913 7.006 1.8236 -4.0843 0.2822 123DOPC C214 7809 6.607 8.931 7.108 0.7301 -0.2888 0.0058 123DOPC H14R 7810 6.623 8.832 7.061 -0.5310 -0.5632 0.1368 123DOPC H14S 7811 6.632 8.931 7.217 -1.0208 1.2637 0.4612 123DOPC C215 7812 6.690 9.040 7.037 -0.1507 -0.5599 -0.1052 123DOPC H15R 7813 6.688 9.140 7.085 -0.7340 0.6858 -2.5569 123DOPC H15S 7814 6.640 9.049 6.938 1.8123 0.8978 -1.0188 123DOPC C216 7815 6.829 8.986 7.017 0.7612 -0.8160 0.3220 123DOPC H16R 7816 6.813 8.897 6.952 2.4825 -1.0339 0.1512 123DOPC H16S 7817 6.868 8.933 7.107 -1.3875 -0.7027 1.3892 123DOPC C217 7818 6.929 9.080 6.951 0.0582 0.0596 -0.0541 123DOPC H17R 7819 6.894 9.132 6.860 -0.3788 3.2925 1.7961 123DOPC H17S 7820 7.006 9.012 6.908 -2.2875 -2.5760 -0.3775 123DOPC C218 7821 6.996 9.190 7.042 0.1479 -0.1904 0.0734 123DOPC H18R 7822 7.018 9.144 7.141 1.4098 1.6967 0.7321 123DOPC H18S 7823 6.917 9.263 7.069 1.5641 1.5709 -0.3835 123DOPC H18T 7824 7.094 9.228 7.006 0.4964 -1.1866 -0.0719 123DOPC C33 7825 6.184 9.449 7.691 0.8959 0.1932 0.5389 123DOPC H3X 7826 6.167 9.385 7.781 -1.2854 -0.7191 -0.4497 123DOPC H3Y 7827 6.292 9.447 7.664 1.3957 0.9681 2.3114 123DOPC C34 7828 6.120 9.367 7.565 -0.0129 -0.0750 -0.4000 123DOPC H4X 7829 6.177 9.273 7.547 0.2112 -0.0576 0.2240 123DOPC H4Y 7830 6.123 9.431 7.474 -3.5422 0.2760 -0.4119 123DOPC C35 7831 5.972 9.339 7.570 -0.0136 -0.6027 -0.2471 123DOPC H5X 7832 5.919 9.433 7.595 0.7206 -0.4883 0.9455 123DOPC H5Y 7833 5.953 9.272 7.657 0.5481 1.5377 1.6127 123DOPC C36 7834 5.913 9.276 7.448 -0.2745 0.1236 -0.3419 123DOPC H6X 7835 5.930 9.339 7.358 0.9459 0.5647 0.1871 123DOPC H6Y 7836 5.963 9.179 7.427 -0.8000 0.3636 -3.0717 123DOPC C37 7837 5.764 9.251 7.457 -0.3681 -0.6346 0.2670 123DOPC H7X 7838 5.735 9.166 7.392 -0.0213 -1.0483 0.6541 123DOPC H7Y 7839 5.739 9.203 7.554 -2.8170 1.8313 0.9903 123DOPC C38 7840 5.683 9.382 7.440 -0.1349 -0.5465 -0.0097 123DOPC H8X 7841 5.737 9.437 7.360 -1.5736 0.5714 -0.2680 123DOPC H8Y 7842 5.698 9.434 7.537 0.2174 0.7497 -0.7358 123DOPC C39 7843 5.541 9.359 7.427 -0.4372 -0.5114 0.2199 123DOPC H9X 7844 5.487 9.340 7.521 -1.1150 1.7023 0.3184 123DOPC C310 7845 5.465 9.374 7.315 -0.2398 0.6182 -0.3109 123DOPC H10X 7846 5.356 9.372 7.329 -0.3047 3.2954 0.1973 123DOPC C311 7847 5.517 9.416 7.176 0.2698 0.1389 0.3653 123DOPC H11X 7848 5.627 9.431 7.171 0.1025 1.4051 0.1755 123DOPC H11Y 7849 5.476 9.513 7.142 -0.8095 -0.1992 0.6611 123DOPC C312 7850 5.464 9.318 7.064 0.0691 -0.0945 -0.9694 123DOPC H12X 7851 5.360 9.350 7.041 0.3005 1.4384 -0.0672 123DOPC H12Y 7852 5.451 9.213 7.098 1.2333 -0.6061 -2.0231 123DOPC C313 7853 5.537 9.307 6.934 0.0448 0.8093 0.0673 123DOPC H13X 7854 5.643 9.277 6.948 -0.0464 0.7137 0.5903 123DOPC H13Y 7855 5.486 9.242 6.860 -1.0618 1.5592 0.1440 123DOPC C314 7856 5.553 9.451 6.854 -0.3844 0.1598 0.2390 123DOPC H14X 7857 5.452 9.476 6.814 0.0775 2.1005 0.1856 123DOPC H14Y 7858 5.571 9.527 6.933 -1.7729 -0.5809 1.3119 123DOPC C315 7859 5.662 9.448 6.752 -0.0678 0.7134 0.9762 123DOPC H15X 7860 5.658 9.360 6.684 0.1999 0.7435 0.9190 123DOPC H15Y 7861 5.755 9.459 6.813 0.4326 1.5255 0.0960 123DOPC C316 7862 5.654 9.568 6.656 0.6323 0.3325 0.5131 123DOPC H16X 7863 5.551 9.566 6.615 0.7893 -0.8972 0.1453 123DOPC H16Y 7864 5.661 9.661 6.717 0.2967 1.1018 -0.5812 123DOPC C317 7865 5.755 9.558 6.543 -0.0202 0.4358 0.2188 123DOPC H17X 7866 5.725 9.472 6.478 0.3213 -1.4544 2.4277 123DOPC H17Y 7867 5.760 9.649 6.480 -1.6291 -0.6456 -1.5927 123DOPC C318 7868 5.897 9.532 6.599 -1.0040 -0.3003 0.6663 123DOPC H18X 7869 5.904 9.429 6.641 3.7427 0.0417 1.3366 123DOPC H18Y 7870 5.975 9.543 6.520 0.0233 -0.5567 1.6182 123DOPC H18Z 7871 5.926 9.595 6.686 -1.5102 -1.7940 1.9582 124DOPC N 7872 3.351 9.583 8.313 0.2095 0.5511 -0.1480 124DOPC C12 7873 3.359 9.506 8.189 0.2037 -0.8099 -1.0280 124DOPC H12A 7874 3.414 9.416 8.214 0.3076 -0.1445 1.4142 124DOPC H12B 7875 3.413 9.568 8.119 -0.7515 1.1355 -0.1207 124DOPC C13 7876 3.485 9.610 8.377 0.1458 0.0414 -0.3490 124DOPC H13A 7877 3.471 9.664 8.469 -0.2696 0.1299 -0.4573 124DOPC H13B 7878 3.529 9.513 8.397 -0.1447 0.1155 0.6964 124DOPC H13C 7879 3.539 9.668 8.304 -0.1495 0.3919 -0.2931 124DOPC C14 7880 3.276 9.509 8.425 0.7026 0.1126 0.2901 124DOPC H14A 7881 3.330 9.422 8.460 -1.2317 -0.7449 1.2473 124DOPC H14B 7882 3.261 9.571 8.513 2.3426 1.1170 -0.0757 124DOPC H14C 7883 3.179 9.476 8.393 -0.3810 2.6296 0.7414 124DOPC C15 7884 3.285 9.713 8.299 0.0007 0.1464 -0.0695 124DOPC H15A 7885 3.330 9.769 8.219 0.1787 -1.2327 -0.9793 124DOPC H15B 7886 3.315 9.776 8.381 -2.7442 2.4618 -0.6941 124DOPC H15C 7887 3.181 9.700 8.271 0.2847 -2.7186 -0.0975 124DOPC C11 7888 3.231 9.459 8.125 -0.0418 0.5629 0.2999 124DOPC H11A 7889 3.161 9.540 8.098 0.4632 0.2597 -2.1651 124DOPC H11B 7890 3.266 9.419 8.027 -1.8454 1.2110 -0.6380 124DOPC P 7891 3.176 9.215 8.209 0.2605 -0.2913 0.1815 124DOPC O13 7892 3.049 9.145 8.231 0.0899 -0.2633 -0.2412 124DOPC O14 7893 3.284 9.186 8.304 0.3734 0.0574 0.4301 124DOPC O12 7894 3.149 9.370 8.206 -0.5013 0.1164 -0.0039 124DOPC O11 7895 3.243 9.180 8.066 0.5308 0.3463 -0.6323 124DOPC C1 7896 3.183 9.093 7.976 -0.3169 0.5931 0.2174 124DOPC HA 7897 3.110 9.030 8.032 0.5785 0.6596 1.4901 124DOPC HB 7898 3.255 9.020 7.934 -0.3758 1.5040 -1.5584 124DOPC C2 7899 3.118 9.168 7.855 -0.1692 0.4545 -0.2830 124DOPC HS 7900 3.078 9.089 7.788 2.2243 -1.5853 0.5705 124DOPC O21 7901 3.209 9.258 7.789 -0.3041 -0.2138 0.2048 124DOPC C21 7902 3.289 9.197 7.707 0.3685 -0.0460 -0.0792 124DOPC O22 7903 3.290 9.075 7.670 0.3425 0.7142 0.2459 124DOPC C22 7904 3.377 9.309 7.640 -0.5011 0.6177 -0.3999 124DOPC H2R 7905 3.410 9.370 7.727 2.1224 -0.9532 -0.1704 124DOPC H2S 7906 3.318 9.373 7.571 -1.8964 -0.4552 -0.2430 124DOPC C3 7907 2.994 9.257 7.901 0.5542 0.4130 -0.2733 124DOPC HX 7908 3.044 9.317 7.980 -0.0822 -0.3635 0.7440 124DOPC HY 7909 2.925 9.182 7.946 1.0557 0.2539 0.2474 124DOPC O31 7910 2.929 9.328 7.792 -0.1318 0.1248 -0.5162 124DOPC C31 7911 2.890 9.448 7.825 -0.0751 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124DOPC H7R 7929 3.799 9.344 7.187 -2.2010 -0.0948 0.6731 124DOPC H7S 7930 3.952 9.337 7.273 -0.5536 -0.7664 -1.5294 124DOPC C28 7931 3.909 9.525 7.152 0.6474 0.3892 -0.6698 124DOPC H8R 7932 4.001 9.568 7.197 -0.6031 1.6410 0.8173 124DOPC H8S 7933 3.820 9.591 7.142 -1.5749 -2.2879 0.0827 124DOPC C29 7934 3.940 9.476 7.015 -0.3182 -0.1169 -0.2827 124DOPC H9R 7935 4.018 9.399 7.031 -0.0002 0.0529 -0.9922 124DOPC C210 7936 3.904 9.521 6.891 -0.5454 -0.4623 -0.5698 124DOPC H10R 7937 3.923 9.456 6.804 -0.5039 -1.8286 0.4290 124DOPC C211 7938 3.806 9.636 6.868 0.2534 0.1475 0.1774 124DOPC H11R 7939 3.827 9.711 6.947 -0.7203 0.4610 0.1491 124DOPC H11S 7940 3.699 9.607 6.866 -0.0117 0.9763 1.4094 124DOPC C212 7941 3.830 9.703 6.728 -0.5909 -0.3180 -0.0272 124DOPC H12R 7942 3.934 9.742 6.720 -0.7394 0.0487 -0.1920 124DOPC H12S 7943 3.778 9.801 6.735 2.0172 1.1812 -0.0057 124DOPC C213 7944 3.786 9.628 6.607 0.0161 -0.2633 1.0472 124DOPC H13R 7945 3.701 9.558 6.623 0.0189 -0.3773 0.5620 124DOPC H13S 7946 3.862 9.555 6.573 -0.9275 -0.5236 -0.5837 124DOPC C214 7947 3.747 9.727 6.492 -0.4211 0.7927 0.1208 124DOPC H14R 7948 3.753 9.667 6.399 0.4810 -0.9161 1.2374 124DOPC H14S 7949 3.835 9.794 6.481 -0.2846 0.7729 1.0249 124DOPC C215 7950 3.613 9.806 6.513 -0.7966 -0.0864 -0.0377 124DOPC H15R 7951 3.625 9.871 6.603 -2.1338 0.0727 0.0490 124DOPC H15S 7952 3.533 9.734 6.541 0.1599 -0.8925 0.6858 124DOPC C216 7953 3.573 9.892 6.386 0.8113 -0.3741 -0.4158 124DOPC H16R 7954 3.471 9.936 6.393 2.4252 3.6111 0.7864 124DOPC H16S 7955 3.590 9.825 6.300 0.5896 -1.6331 0.4873 124DOPC C217 7956 3.662 10.021 6.380 0.2767 -0.2521 -0.4394 124DOPC H17R 7957 3.768 9.987 6.379 -0.2936 -2.1344 0.2448 124DOPC H17S 7958 3.645 10.088 6.467 1.3106 -2.1224 1.3002 124DOPC C218 7959 3.629 10.086 6.240 -0.0893 -0.0002 -0.0794 124DOPC H18R 7960 3.522 10.116 6.252 0.4153 1.3642 1.4064 124DOPC H18S 7961 3.634 10.008 6.161 2.4166 -0.6108 0.6012 124DOPC H18T 7962 3.699 10.169 6.213 -0.4710 0.2114 -0.4405 124DOPC C33 7963 2.660 9.555 7.742 -0.2426 -0.2431 -0.0097 124DOPC H3X 7964 2.659 9.656 7.788 -1.7097 -0.4910 0.5381 124DOPC H3Y 7965 2.610 9.490 7.816 0.3704 0.3930 0.9925 124DOPC C34 7966 2.559 9.560 7.626 -0.7904 -0.5369 -0.8345 124DOPC H4X 7967 2.458 9.579 7.668 0.3005 1.4131 1.1422 124DOPC H4Y 7968 2.548 9.457 7.586 1.4049 -0.9221 -0.5804 124DOPC C35 7969 2.571 9.668 7.517 -0.6038 0.3457 -0.5918 124DOPC H5X 7970 2.571 9.770 7.561 1.2912 1.3266 -2.6608 124DOPC H5Y 7971 2.479 9.659 7.455 -0.3320 2.2541 -1.3470 124DOPC C36 7972 2.682 9.661 7.410 -0.4150 -0.1650 -0.1961 124DOPC H6X 7973 2.699 9.764 7.372 -2.3519 -0.1422 -1.0864 124DOPC H6Y 7974 2.779 9.635 7.458 0.8042 2.1130 -1.2835 124DOPC C37 7975 2.656 9.570 7.289 -0.2172 -1.6117 0.8200 124DOPC H7X 7976 2.692 9.473 7.330 0.1235 -1.6880 0.3409 124DOPC H7Y 7977 2.553 9.567 7.250 -0.7019 1.9455 1.4700 124DOPC C38 7978 2.727 9.616 7.158 0.3209 0.5071 -0.3591 124DOPC H8X 7979 2.833 9.638 7.183 1.3117 -0.8640 -2.9841 124DOPC H8Y 7980 2.679 9.715 7.146 0.2805 0.6359 0.6901 124DOPC C39 7981 2.730 9.510 7.050 -0.1121 -0.2778 0.8801 124DOPC H9X 7982 2.640 9.449 7.035 0.8558 -1.3955 -0.8354 124DOPC C310 7983 2.832 9.499 6.958 0.3631 0.3705 -0.1709 124DOPC H10X 7984 2.830 9.420 6.881 -1.9584 0.2825 -0.0986 124DOPC C311 7985 2.962 9.577 6.964 0.7025 -0.5686 -0.0151 124DOPC H11X 7986 3.029 9.518 7.028 1.1510 1.6080 1.6470 124DOPC H11Y 7987 2.947 9.676 7.012 -0.4286 -1.3823 1.3926 124DOPC C312 7988 3.026 9.594 6.825 0.1260 -0.6375 0.3130 124DOPC H12X 7989 2.994 9.499 6.778 -0.3192 -0.9165 1.1566 124DOPC H12Y 7990 3.137 9.600 6.828 0.2747 -1.2704 -1.8988 124DOPC C313 7991 2.964 9.706 6.732 -0.1081 -0.3481 -0.6345 124DOPC H13X 7992 2.857 9.688 6.714 -0.4187 0.7940 -0.0481 124DOPC H13Y 7993 2.975 9.804 6.784 -0.0714 -0.1929 -0.9341 124DOPC C314 7994 3.039 9.726 6.591 0.7754 -0.2367 -0.5355 124DOPC H14X 7995 3.007 9.825 6.553 -1.2303 -0.3780 0.6285 124DOPC H14Y 7996 3.149 9.728 6.604 1.1561 -1.2391 -3.0194 124DOPC C315 7997 3.008 9.621 6.482 0.0609 -0.0437 -0.4111 124DOPC H15X 7998 2.897 9.622 6.471 0.0736 0.2668 -0.5108 124DOPC H15Y 7999 3.045 9.518 6.503 0.1843 0.2324 0.7751 124DOPC C316 8000 3.062 9.657 6.346 0.3357 -0.5315 -0.6106 124DOPC H16X 8001 3.025 9.577 6.279 -3.1875 -0.4240 0.9632 124DOPC H16Y 8002 3.012 9.748 6.306 2.3747 1.6976 1.5775 124DOPC C317 8003 3.209 9.663 6.333 0.8178 -0.0045 0.4358 124DOPC H17X 8004 3.245 9.721 6.421 -1.6262 0.8087 0.9505 124DOPC H17Y 8005 3.256 9.562 6.340 0.0096 -0.4123 0.1227 124DOPC C318 8006 3.258 9.726 6.201 0.0191 -0.1958 -0.4370 124DOPC H18X 8007 3.228 9.833 6.194 -0.3798 -0.2705 0.0645 124DOPC H18Y 8008 3.369 9.722 6.202 0.0126 -0.3888 0.5050 124DOPC H18Z 8009 3.216 9.671 6.114 1.3194 0.6501 -1.6463 125DOPC N 8010 6.493 1.043 8.002 0.3979 0.7610 0.5589 125DOPC C12 8011 6.465 0.907 8.068 0.7613 0.9693 0.1545 125DOPC H12A 8012 6.423 0.920 8.166 1.1294 -0.2248 0.4824 125DOPC H12B 8013 6.554 0.847 8.080 -0.4832 -1.2648 -1.0963 125DOPC C13 8014 6.383 1.142 8.031 -0.3185 -0.4814 0.2437 125DOPC H13A 8015 6.383 1.169 8.136 -1.2723 -0.5371 0.2652 125DOPC H13B 8016 6.380 1.233 7.973 0.0222 -1.8732 -2.1040 125DOPC H13C 8017 6.289 1.094 8.011 -0.1056 -0.4488 -0.9124 125DOPC C14 8018 6.510 1.025 7.859 0.4899 -0.3353 -0.6658 125DOPC H14A 8019 6.610 0.992 7.835 1.3460 0.8992 1.0191 125DOPC H14B 8020 6.439 0.954 7.818 -0.9104 1.1970 -1.0233 125DOPC H14C 8021 6.503 1.121 7.811 2.6975 1.2415 1.8902 125DOPC C15 8022 6.621 1.105 8.048 0.0656 -0.0519 -0.3812 125DOPC H15A 8023 6.618 1.124 8.154 -0.0172 1.1983 -0.5914 125DOPC H15B 8024 6.630 1.202 8.001 -0.6144 -0.1393 -0.7055 125DOPC H15C 8025 6.706 1.042 8.025 -1.8477 -2.4147 -1.4401 125DOPC C11 8026 6.363 0.814 7.990 0.0483 -0.3804 0.6193 125DOPC H11A 8027 6.416 0.779 7.898 -1.5708 -0.6691 -0.2434 125DOPC H11B 8028 6.335 0.724 8.049 0.1911 0.0351 1.3253 125DOPC P 8029 6.111 0.903 8.031 0.0696 -0.3179 0.0201 125DOPC O13 8030 6.107 1.027 8.116 0.5550 -0.0185 -0.2568 125DOPC O14 8031 6.084 0.774 8.098 0.0117 0.2023 -0.2192 125DOPC O12 8032 6.251 0.895 7.950 0.1921 -0.3559 0.0068 125DOPC O11 8033 5.997 0.915 7.922 0.3177 0.2096 -1.0910 125DOPC C1 8034 6.025 0.858 7.789 -0.1236 -0.4712 0.0520 125DOPC HA 8035 5.933 0.826 7.736 0.3412 -1.5050 -0.1622 125DOPC HB 8036 6.088 0.766 7.789 -0.8244 -0.9666 0.9692 125DOPC C2 8037 6.088 0.964 7.691 0.1238 -0.5627 0.3778 125DOPC HS 8038 6.169 1.022 7.739 -3.3975 1.5949 4.4702 125DOPC O21 8039 5.992 1.055 7.639 0.6962 -0.6723 0.0776 125DOPC C21 8040 6.029 1.178 7.605 0.1729 -0.5071 0.1326 125DOPC O22 8041 6.143 1.223 7.614 0.5082 -0.3560 0.1725 125DOPC C22 8042 5.902 1.255 7.554 -0.3055 0.4002 0.0727 125DOPC H2R 8043 5.930 1.356 7.517 3.7860 -0.5893 -0.0213 125DOPC H2S 8044 5.834 1.273 7.640 1.7918 1.4391 1.6001 125DOPC C3 8045 6.156 0.891 7.568 0.3194 -0.5826 -0.5248 125DOPC HX 8046 6.071 0.835 7.525 -0.8383 2.5091 -2.6435 125DOPC HY 8047 6.233 0.817 7.601 1.8525 0.7749 -0.8903 125DOPC O31 8048 6.211 0.990 7.471 0.0778 0.0793 0.3440 125DOPC C31 8049 6.336 1.039 7.494 0.1933 0.0384 0.1575 125DOPC O32 8050 6.407 0.992 7.580 -0.1443 0.1197 -0.1775 125DOPC C32 8051 6.378 1.144 7.388 0.6312 -0.3611 0.4348 125DOPC H2X 8052 6.357 1.098 7.289 0.5233 -0.7236 0.6280 125DOPC H2Y 8053 6.301 1.224 7.395 0.7749 -0.2719 1.0795 125DOPC C23 8054 5.837 1.192 7.427 0.4271 0.1789 0.7852 125DOPC H3R 8055 5.793 1.095 7.459 0.2432 1.1610 3.8201 125DOPC H3S 8056 5.911 1.174 7.346 -1.0228 -2.9492 -0.0201 125DOPC C24 8057 5.725 1.271 7.366 -0.3697 0.6389 0.1696 125DOPC H4R 8058 5.666 1.204 7.299 -2.7392 0.2240 2.5070 125DOPC H4S 8059 5.765 1.363 7.318 -0.1595 -0.1506 -1.2289 125DOPC C25 8060 5.617 1.326 7.455 0.3075 0.2460 -0.9064 125DOPC H5R 8061 5.666 1.394 7.528 -0.7808 -1.1696 1.2311 125DOPC H5S 8062 5.583 1.246 7.524 0.9535 -1.2593 -2.2653 125DOPC C26 8063 5.511 1.399 7.378 -0.5366 0.1902 0.0460 125DOPC H6R 8064 5.478 1.333 7.295 -0.8314 -3.9701 3.2008 125DOPC H6S 8065 5.567 1.489 7.343 -0.6874 0.5439 0.7112 125DOPC C27 8066 5.385 1.424 7.466 0.5275 0.0337 -0.1356 125DOPC H7R 8067 5.408 1.496 7.548 -0.9484 -0.2654 0.5652 125DOPC H7S 8068 5.343 1.339 7.523 -0.2492 0.0844 -0.6175 125DOPC C28 8069 5.275 1.489 7.373 -0.4018 0.3152 -0.0603 125DOPC H8R 8070 5.311 1.581 7.323 -0.5838 1.1097 1.2264 125DOPC H8S 8071 5.196 1.517 7.446 -0.7128 -1.5617 0.3845 125DOPC C29 8072 5.218 1.384 7.279 -0.1342 -0.2980 0.2082 125DOPC H9R 8073 5.186 1.289 7.326 -1.4587 -0.0196 -0.0994 125DOPC C210 8074 5.200 1.398 7.146 -0.3112 0.6255 0.5322 125DOPC H10R 8075 5.125 1.330 7.103 1.8766 -1.0538 -0.8978 125DOPC C211 8076 5.230 1.532 7.076 0.1104 0.2556 -0.0550 125DOPC H11R 8077 5.339 1.551 7.069 -0.3773 3.2204 -1.2134 125DOPC H11S 8078 5.168 1.607 7.130 0.6425 0.4078 0.3478 125DOPC C212 8079 5.180 1.544 6.926 -0.3135 -0.0242 -0.6397 125DOPC H12R 8080 5.218 1.460 6.864 1.5444 0.9371 -0.8773 125DOPC H12S 8081 5.226 1.633 6.879 0.5595 -0.0439 0.1421 125DOPC C213 8082 5.024 1.559 6.917 -0.1963 0.2853 0.1161 125DOPC H13R 8083 4.994 1.648 6.977 -0.8209 -0.2241 0.5713 125DOPC H13S 8084 4.968 1.476 6.964 -1.9113 1.5733 0.4255 125DOPC C214 8085 4.968 1.588 6.777 0.3173 1.0494 0.3988 125DOPC H14R 8086 5.020 1.674 6.730 3.7047 -0.9669 0.1723 125DOPC H14S 8087 4.859 1.602 6.797 0.0930 0.3298 -0.3012 125DOPC C215 8088 4.988 1.459 6.693 -0.0858 0.0963 -0.4080 125DOPC H15R 8089 4.970 1.372 6.759 -0.5164 0.0565 -0.5770 125DOPC H15S 8090 5.095 1.471 6.665 -0.3592 0.3244 -1.3883 125DOPC C216 8091 4.903 1.459 6.561 -0.4254 0.3003 -0.1223 125DOPC H16R 8092 4.834 1.546 6.567 -3.3213 -1.9463 2.4660 125DOPC H16S 8093 4.829 1.378 6.544 1.1325 -1.2661 0.3032 125DOPC C217 8094 4.988 1.494 6.440 0.6452 0.8448 -0.2319 125DOPC H17R 8095 5.060 1.413 6.412 1.2082 1.5588 -0.8767 125DOPC H17S 8096 5.050 1.582 6.467 0.8294 0.0938 1.9544 125DOPC C218 8097 4.915 1.518 6.311 -0.5096 -0.8277 -0.0943 125DOPC H18R 8098 4.978 1.538 6.222 -1.1210 1.0467 -0.1430 125DOPC H18S 8099 4.844 1.600 6.333 -1.8937 -1.5533 -1.7083 125DOPC H18T 8100 4.858 1.427 6.283 -1.8109 -0.2764 0.6701 125DOPC C33 8101 6.520 1.189 7.400 -0.0120 -0.7825 0.0236 125DOPC H3X 8102 6.586 1.104 7.373 -0.8266 -0.5443 -3.1189 125DOPC H3Y 8103 6.543 1.215 7.505 -2.9061 -2.1421 1.1060 125DOPC C34 8104 6.558 1.318 7.318 0.5894 0.1233 -0.8651 125DOPC H4X 8105 6.471 1.387 7.323 -1.2447 -1.9235 -2.2559 125DOPC H4Y 8106 6.571 1.281 7.214 -0.5752 -1.3457 -0.5403 125DOPC C35 8107 6.692 1.379 7.369 0.5949 -0.1221 0.2871 125DOPC H5X 8108 6.702 1.382 7.479 -0.9201 -2.2126 0.5433 125DOPC H5Y 8109 6.691 1.486 7.340 2.4062 -0.3203 -0.6994 125DOPC C36 8110 6.814 1.307 7.309 0.4115 -0.7937 0.2116 125DOPC H6X 8111 6.810 1.198 7.329 2.0238 -1.1481 -1.1378 125DOPC H6Y 8112 6.796 1.308 7.199 2.2904 -3.4447 -0.2250 125DOPC C37 8113 6.944 1.378 7.332 -0.2276 -0.0923 -0.0398 125DOPC H7X 8114 6.938 1.489 7.331 -0.4608 -0.1010 -1.3683 125DOPC H7Y 8115 6.974 1.377 7.439 2.2231 1.2180 -0.6614 125DOPC C38 8116 7.058 1.343 7.240 -0.5550 -0.6612 0.2168 125DOPC H8X 8117 7.137 1.419 7.259 0.3643 -1.0370 -1.8055 125DOPC H8Y 8118 7.026 1.361 7.135 0.2815 0.2074 0.0926 125DOPC C39 8119 7.101 1.200 7.262 -0.4964 -0.1619 -0.2807 125DOPC H9X 8120 7.081 1.155 7.361 2.3308 1.9263 1.3797 125DOPC C310 8121 7.142 1.119 7.164 -0.0109 -0.8312 -0.2636 125DOPC H10X 8122 7.163 1.017 7.197 -1.8623 -1.4295 -0.7973 125DOPC C311 8123 7.163 1.145 7.020 -0.6815 -0.0495 0.3292 125DOPC H11X 8124 7.229 1.067 6.976 -1.7597 0.0915 -1.6373 125DOPC H11Y 8125 7.206 1.247 7.009 -3.0850 0.8629 -1.2646 125DOPC C312 8126 7.036 1.148 6.940 -0.3378 -0.4716 0.4651 125DOPC H12X 8127 6.964 1.216 6.990 -1.4862 -0.7308 -0.7744 125DOPC H12Y 8128 6.993 1.047 6.922 -1.2202 0.2197 -1.6571 125DOPC C313 8129 7.065 1.213 6.799 -0.3109 0.9132 0.4732 125DOPC H13X 8130 6.968 1.241 6.753 -0.8735 0.2575 1.2385 125DOPC H13Y 8131 7.119 1.309 6.816 -0.4490 0.8308 1.4434 125DOPC C314 8132 7.152 1.130 6.702 -0.7840 -0.3326 -0.0787 125DOPC H14X 8133 7.246 1.095 6.751 -1.3529 -0.8962 0.6459 125DOPC H14Y 8134 7.085 1.043 6.686 -1.7165 0.5631 -1.1751 125DOPC C315 8135 7.185 1.203 6.567 -0.4189 0.4105 0.0441 125DOPC H15X 8136 7.262 1.280 6.589 -0.0403 -0.2728 1.1989 125DOPC H15Y 8137 7.095 1.242 6.515 -0.0506 -0.9439 -1.6970 125DOPC C316 8138 7.245 1.099 6.472 0.3075 -0.9946 0.2151 125DOPC H16X 8139 7.330 1.055 6.529 1.1703 2.1355 1.5365 125DOPC H16Y 8140 7.161 1.027 6.465 1.2706 -2.1912 0.4975 125DOPC C317 8141 7.280 1.141 6.328 0.2599 0.1652 -0.3766 125DOPC H17X 8142 7.195 1.198 6.285 -0.6420 -1.7035 -1.1522 125DOPC H17Y 8143 7.366 1.212 6.328 -0.5145 1.1380 0.4782 125DOPC C318 8144 7.305 1.012 6.239 -0.2602 0.0213 0.5180 125DOPC H18X 8145 7.307 1.037 6.131 1.2197 1.2712 0.7896 125DOPC H18Y 8146 7.399 0.962 6.272 1.3249 0.6411 -2.6430 125DOPC H18Z 8147 7.230 0.931 6.244 1.5125 -1.7544 -0.1100 126DOPC N 8148 4.587 4.604 8.031 0.3221 -0.1838 -0.2274 126DOPC C12 8149 4.444 4.614 7.995 0.3489 0.0357 0.3140 126DOPC H12A 8150 4.383 4.660 8.071 -0.7900 -0.7844 -0.0737 126DOPC H12B 8151 4.393 4.519 8.007 1.9074 -0.5651 3.1291 126DOPC C13 8152 4.600 4.553 8.171 -0.9110 0.9058 0.0842 126DOPC H13A 8153 4.536 4.592 8.249 -0.5384 2.7777 -0.4981 126DOPC H13B 8154 4.574 4.448 8.173 -1.4040 1.0318 0.5242 126DOPC H13C 8155 4.696 4.569 8.218 0.0690 -2.3730 -0.5527 126DOPC C14 8156 4.647 4.740 8.031 0.2948 0.4129 -0.4847 126DOPC H14A 8157 4.639 4.779 7.931 0.5298 -0.1769 -0.7372 126DOPC H14B 8158 4.591 4.797 8.104 0.9837 0.3386 0.1051 126DOPC H14C 8159 4.750 4.743 8.063 0.7934 0.6364 -2.0437 126DOPC C15 8160 4.666 4.515 7.949 0.1682 0.3480 0.7196 126DOPC H15A 8161 4.612 4.423 7.932 2.3288 -0.4869 -2.7167 126DOPC H15B 8162 4.760 4.495 7.999 0.8705 1.1131 -0.2484 126DOPC H15C 8163 4.694 4.549 7.850 -1.1571 -1.3252 -0.2906 126DOPC C11 8164 4.409 4.695 7.864 -0.3412 -0.3291 -0.1274 126DOPC H11A 8165 4.488 4.763 7.828 -0.6686 0.1715 0.0899 126DOPC H11B 8166 4.386 4.629 7.778 0.7580 1.7966 -2.1528 126DOPC P 8167 4.302 4.916 7.970 0.6268 -0.1745 -0.0655 126DOPC O13 8168 4.348 4.883 8.108 -0.8504 0.7040 -0.2851 126DOPC O14 8169 4.170 4.987 7.960 -0.1215 0.2068 -0.5387 126DOPC O12 8170 4.295 4.776 7.885 0.6127 -0.0579 0.3450 126DOPC O11 8171 4.410 5.005 7.896 0.2017 -0.3069 -0.1478 126DOPC C1 8172 4.376 5.092 7.784 -0.2870 0.1010 0.3325 126DOPC HA 8173 4.455 5.166 7.759 -0.9987 0.2880 -1.5408 126DOPC HB 8174 4.292 5.156 7.818 0.8288 2.8273 -1.6714 126DOPC C2 8175 4.346 5.013 7.650 0.4422 0.8090 0.0534 126DOPC HS 8176 4.266 4.940 7.673 1.3086 -0.4345 -0.7766 126DOPC O21 8177 4.456 4.940 7.611 -0.2109 0.6097 -0.5011 126DOPC C21 8178 4.437 4.842 7.520 -0.2683 -0.6213 -0.1508 126DOPC O22 8179 4.334 4.811 7.469 -0.5184 0.5049 0.1921 126DOPC C22 8180 4.577 4.780 7.509 -0.7186 0.3700 -0.0890 126DOPC H2R 8181 4.597 4.735 7.609 -1.6734 1.7630 0.7705 126DOPC H2S 8182 4.663 4.850 7.514 1.1952 -1.8663 -0.0663 126DOPC C3 8183 4.301 5.111 7.538 -0.1120 -0.4808 -0.6661 126DOPC HX 8184 4.387 5.161 7.488 -0.8629 1.5627 -0.0091 126DOPC HY 8185 4.250 5.191 7.595 0.7906 1.0214 -1.8751 126DOPC O31 8186 4.224 5.048 7.432 1.1207 -0.0829 0.1629 126DOPC C31 8187 4.092 5.053 7.458 0.1122 -1.0206 0.5874 126DOPC O32 8188 4.045 5.089 7.567 0.3277 -0.2453 0.7953 126DOPC C32 8189 4.023 4.993 7.331 0.6502 -0.3242 -0.3336 126DOPC H2X 8190 4.086 5.027 7.246 0.1821 0.1256 -0.5072 126DOPC H2Y 8191 4.025 4.883 7.316 3.8480 -0.3214 -0.6424 126DOPC C23 8192 4.587 4.676 7.397 0.3520 0.3291 0.1076 126DOPC H3R 8193 4.499 4.609 7.394 0.0504 0.4946 2.6335 126DOPC H3S 8194 4.681 4.621 7.420 -0.5734 -1.4217 -0.1765 126DOPC C24 8195 4.600 4.745 7.259 0.5450 -0.9836 -0.5719 126DOPC H4R 8196 4.693 4.806 7.261 1.3723 -2.1613 -1.2454 126DOPC H4S 8197 4.514 4.815 7.251 1.4954 0.5372 1.5619 126DOPC C25 8198 4.619 4.645 7.139 0.6126 -0.0340 0.0004 126DOPC H5R 8199 4.529 4.580 7.140 -0.5475 1.4691 -1.0936 126DOPC H5S 8200 4.702 4.576 7.168 0.4596 0.0455 0.6505 126DOPC C26 8201 4.645 4.706 7.002 0.1929 -0.1481 0.4392 126DOPC H6R 8202 4.707 4.798 7.011 -0.6761 0.3287 2.0681 126DOPC H6S 8203 4.543 4.742 6.976 -0.7415 -1.7683 1.6275 126DOPC C27 8204 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6.288 0.8818 -0.3724 0.6800 126DOPC H13S 8222 4.749 4.635 6.201 -1.0307 -1.1411 0.4030 126DOPC C214 8223 4.932 4.517 6.211 0.0936 0.6569 0.1486 126DOPC H14R 8224 4.887 4.415 6.209 -0.0738 0.7421 -2.1088 126DOPC H14S 8225 5.020 4.509 6.279 -1.3002 0.5579 2.0297 126DOPC C215 8226 4.993 4.557 6.077 -0.0373 -0.6381 0.8143 126DOPC H15R 8227 5.052 4.466 6.055 -0.4279 -0.2361 -2.4225 126DOPC H15S 8228 5.057 4.648 6.079 -1.7502 0.6002 1.1935 126DOPC C216 8229 4.902 4.578 5.961 0.7457 0.6149 0.5720 126DOPC H16R 8230 4.823 4.652 5.987 -0.0441 0.8482 -2.1935 126DOPC H16S 8231 4.841 4.490 5.934 0.3792 1.1180 -0.2753 126DOPC C217 8232 4.969 4.624 5.830 0.1466 -0.4143 -0.2062 126DOPC H17R 8233 5.000 4.731 5.832 -0.0983 -0.3472 -0.0117 126DOPC H17S 8234 4.892 4.625 5.750 -1.0446 0.2296 0.9260 126DOPC C218 8235 5.080 4.536 5.778 -0.5940 0.4460 -0.0898 126DOPC H18R 8236 5.130 4.592 5.696 0.7142 0.1467 0.4769 126DOPC H18S 8237 5.039 4.442 5.735 -2.0046 1.0712 -0.1812 126DOPC H18T 8238 5.162 4.525 5.852 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126DOPC C315 8273 2.943 5.438 6.751 0.2379 0.0658 0.1202 126DOPC H15X 8274 2.881 5.528 6.734 1.2603 0.8692 0.5503 126DOPC H15Y 8275 2.904 5.383 6.839 -1.9106 2.2566 0.6320 126DOPC C316 8276 2.957 5.359 6.624 0.2000 0.2836 0.4900 126DOPC H16X 8277 3.005 5.262 6.646 -0.1113 0.4336 1.9253 126DOPC H16Y 8278 2.853 5.349 6.585 -0.0483 -1.3286 1.4949 126DOPC C317 8279 3.040 5.437 6.520 0.3592 -0.4182 -0.8779 126DOPC H17X 8280 2.998 5.537 6.501 0.5789 0.0914 1.1280 126DOPC H17Y 8281 3.138 5.466 6.564 -0.9696 0.1350 1.9352 126DOPC C318 8282 3.065 5.366 6.387 -0.6615 0.0814 0.2487 126DOPC H18X 8283 3.088 5.263 6.424 5.3372 0.4305 -1.4934 126DOPC H18Y 8284 2.977 5.367 6.319 -0.7829 0.9409 0.4177 126DOPC H18Z 8285 3.162 5.402 6.347 0.2902 -0.4583 1.9681 127DOPC N 8286 5.775 7.014 8.186 0.5522 0.0084 -0.7510 127DOPC C12 8287 5.662 7.094 8.119 1.0741 0.6750 0.1269 127DOPC H12A 8288 5.690 7.111 8.016 -1.3670 0.4680 -0.6315 127DOPC H12B 8289 5.651 7.193 8.160 -0.1004 -0.0207 1.5586 127DOPC C13 8290 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127DOPC C31 8325 4.781 7.242 7.951 0.4582 0.2290 0.3918 127DOPC O32 8326 4.746 7.276 8.062 0.3059 0.0345 0.2616 127DOPC C32 8327 4.710 7.275 7.822 -0.0035 -0.0227 -0.2220 127DOPC H2X 8328 4.660 7.186 7.777 1.3072 0.6806 -3.3270 127DOPC H2Y 8329 4.629 7.347 7.847 0.3601 0.5768 -0.7319 127DOPC C23 8330 5.455 7.135 7.676 0.1154 -0.2084 0.4002 127DOPC H3R 8331 5.463 7.027 7.651 -0.9290 -0.0160 -0.8660 127DOPC H3S 8332 5.525 7.150 7.762 0.7053 -3.5081 0.6403 127DOPC C24 8333 5.517 7.210 7.551 -0.6146 0.2436 0.8160 127DOPC H4R 8334 5.548 7.312 7.583 2.2107 -0.0464 -0.6924 127DOPC H4S 8335 5.442 7.222 7.470 -0.2517 -1.5755 0.1634 127DOPC C25 8336 5.638 7.137 7.483 -0.0556 0.9821 -0.2615 127DOPC H5R 8337 5.587 7.062 7.418 -2.4065 1.4409 0.9556 127DOPC H5S 8338 5.702 7.102 7.566 1.3184 -0.3561 -1.8096 127DOPC C26 8339 5.728 7.225 7.395 0.7707 1.2193 0.5409 127DOPC H6R 8340 5.778 7.306 7.452 -0.8919 1.2316 2.0624 127DOPC H6S 8341 5.672 7.273 7.312 0.2185 -0.9727 -0.4343 127DOPC C27 8342 5.841 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H8Y 8394 5.016 7.038 7.158 -0.7925 1.1588 -0.5460 127DOPC C39 8395 5.212 6.995 7.240 -0.3051 0.5588 -0.7488 127DOPC H9X 8396 5.166 6.896 7.260 0.9514 -0.6129 -3.2255 127DOPC C310 8397 5.346 7.008 7.229 -0.4596 -1.0920 0.1564 127DOPC H10X 8398 5.415 6.946 7.288 1.6926 1.7196 0.8347 127DOPC C311 8399 5.413 7.137 7.178 -0.1725 -0.0803 -0.0766 127DOPC H11X 8400 5.492 7.170 7.250 1.4543 -0.3667 -1.6789 127DOPC H11Y 8401 5.343 7.224 7.173 1.7646 1.6118 0.8217 127DOPC C312 8402 5.482 7.118 7.042 0.2550 0.2406 0.1891 127DOPC H12X 8403 5.479 7.215 6.988 -0.2578 0.4947 0.6606 127DOPC H12Y 8404 5.428 7.042 6.983 0.9592 1.5401 -2.2353 127DOPC C313 8405 5.629 7.074 7.046 -0.4534 0.0770 0.2573 127DOPC H13X 8406 5.686 7.149 7.106 -0.1536 -1.4423 1.9761 127DOPC H13Y 8407 5.642 6.977 7.099 1.1380 0.5734 0.8160 127DOPC C314 8408 5.693 7.068 6.907 -1.4432 0.1176 -0.6853 127DOPC H14X 8409 5.661 6.973 6.860 0.1109 -1.6898 1.7137 127DOPC H14Y 8410 5.657 7.157 6.850 -2.2112 0.4438 0.2791 127DOPC C315 8411 5.851 7.068 6.919 -0.0326 -0.6077 0.3936 127DOPC H15X 8412 5.882 7.166 6.960 -0.4254 -0.8602 1.3077 127DOPC H15Y 8413 5.892 7.053 6.817 0.4518 -1.0009 0.6402 127DOPC C316 8414 5.909 6.954 6.996 -0.6987 -0.1910 -0.5837 127DOPC H16X 8415 5.861 6.933 7.094 0.6650 -0.4219 0.0585 127DOPC H16Y 8416 5.901 6.856 6.945 0.7351 -0.7681 0.2386 127DOPC C317 8417 6.053 6.966 7.011 0.3859 0.3989 -0.5875 127DOPC H17X 8418 6.092 7.006 6.915 0.0198 -0.7114 -1.2110 127DOPC H17Y 8419 6.083 7.044 7.084 -2.9419 0.6705 0.6503 127DOPC C318 8420 6.124 6.841 7.042 -0.1138 -0.0751 0.2194 127DOPC H18X 8421 6.088 6.785 7.131 1.0168 0.8109 1.2565 127DOPC H18Y 8422 6.088 6.781 6.955 -1.0609 -0.2804 0.7360 127DOPC H18Z 8423 6.234 6.856 7.047 -0.3203 1.5556 0.2090 128DOPC N 8424 10.058 8.906 8.690 0.0676 0.0275 0.6589 128DOPC C12 8425 10.126 8.871 8.560 -0.5521 0.1080 -0.2660 128DOPC H12A 8426 10.227 8.837 8.576 -0.1412 1.5184 0.2433 128DOPC H12B 8427 10.127 8.962 8.502 1.6114 -0.3686 -1.0461 128DOPC C13 8428 10.081 8.799 8.788 -1.0438 -0.0130 0.3052 128DOPC H13A 8429 10.066 8.698 8.751 0.4814 0.1046 -0.7418 128DOPC H13B 8430 10.188 8.804 8.806 -1.2312 -1.7820 2.2670 128DOPC H13C 8431 10.032 8.803 8.884 0.8780 1.3669 1.2916 128DOPC C14 8432 9.911 8.918 8.671 -0.1564 0.0427 0.6320 128DOPC H14A 8433 9.885 8.977 8.584 0.5637 -2.3296 -1.2963 128DOPC H14B 8434 9.874 8.817 8.666 2.8206 -1.2080 1.6510 128DOPC H14C 8435 9.867 8.964 8.758 -1.2532 0.9546 -0.3645 128DOPC C15 8436 10.107 9.037 8.741 -0.0131 0.6007 -0.5061 128DOPC H15A 8437 10.038 9.061 8.821 0.5758 0.0586 0.1773 128DOPC H15B 8438 10.089 9.119 8.673 -1.9357 0.2133 -0.5393 128DOPC H15C 8439 10.210 9.042 8.771 -0.3792 1.5720 0.6612 128DOPC C11 8440 10.055 8.768 8.469 0.1506 -0.0691 -0.5381 128DOPC H11A 8441 9.958 8.815 8.441 0.1011 0.4082 0.3983 128DOPC H11B 8442 10.118 8.758 8.378 0.7820 1.6964 -0.3173 128DOPC P 8443 10.150 8.527 8.494 0.2165 0.5399 0.2381 128DOPC O13 8444 10.106 8.401 8.555 -0.9678 0.6035 -0.5285 128DOPC O14 8445 10.281 8.581 8.533 -0.1613 -0.3353 -0.3236 128DOPC O12 8446 10.031 8.638 8.523 0.1102 0.0544 0.3621 128DOPC O11 8447 10.140 8.500 8.339 -0.0901 -0.4792 -0.0687 128DOPC C1 8448 10.010 8.486 8.277 -0.2176 0.1586 0.7825 128DOPC HA 8449 9.934 8.555 8.318 -0.1024 0.3646 0.6490 128DOPC HB 8450 9.974 8.381 8.289 0.1963 -0.1865 -0.7830 128DOPC C2 8451 10.036 8.512 8.126 -0.0533 -0.1470 -0.3065 128DOPC HS 8452 9.936 8.498 8.080 0.0464 0.0327 -0.5862 128DOPC O21 8453 10.135 8.424 8.083 -0.6930 0.3284 -0.5404 128DOPC C21 8454 10.098 8.302 8.074 0.2488 -0.0915 0.3370 128DOPC O22 8455 9.984 8.255 8.074 -0.2582 -0.7360 -0.0807 128DOPC C22 8456 10.224 8.208 8.040 -0.4557 -0.7349 0.2369 128DOPC H2R 8457 10.297 8.225 8.122 1.7630 1.2611 -1.9879 128DOPC H2S 8458 10.274 8.241 7.946 1.9079 1.5655 2.1225 128DOPC C3 8459 10.100 8.654 8.106 0.2471 -0.2705 -0.1642 128DOPC HX 8460 10.195 8.661 8.163 0.7054 -1.8653 -0.6932 128DOPC HY 8461 10.023 8.723 8.147 1.7084 0.4316 1.5371 128DOPC O31 8462 10.115 8.690 7.968 -1.1666 -0.3593 -0.0502 128DOPC C31 8463 10.169 8.808 7.955 -0.5113 0.4686 0.2283 128DOPC O32 8464 10.205 8.878 8.046 -0.3551 -0.3024 -0.3555 128DOPC C32 8465 10.184 8.849 7.807 0.8722 -0.1745 -0.5415 128DOPC H2X 8466 10.289 8.853 7.773 0.6006 2.2095 -1.2976 128DOPC H2Y 8467 10.118 8.797 7.734 0.2474 0.7445 -0.6492 128DOPC C23 8468 10.188 8.061 8.021 0.3337 -0.8463 0.0571 128DOPC H3R 8469 10.138 8.014 8.108 -3.7007 2.0176 -0.4540 128DOPC H3S 8470 10.279 8.004 7.993 -0.2867 -2.0759 0.4521 128DOPC C24 8471 10.094 8.039 7.900 1.0577 -0.4545 -0.3120 128DOPC H4R 8472 10.003 8.101 7.916 2.0331 0.4751 2.1406 128DOPC H4S 8473 10.059 7.933 7.906 1.4838 -0.5356 1.2235 128DOPC C25 8474 10.161 8.075 7.766 0.0857 -0.3945 0.2841 128DOPC H5R 8475 10.263 8.033 7.777 0.2542 -0.4342 -1.1813 128DOPC H5S 8476 10.172 8.186 7.761 -1.0268 -0.1433 2.1806 128DOPC C26 8477 10.080 8.027 7.647 0.1329 0.8139 0.2335 128DOPC H6R 8478 9.976 8.060 7.667 -0.0934 1.4929 -1.8994 128DOPC H6S 8479 10.089 7.917 7.658 -1.2018 0.4992 -1.4946 128DOPC C27 8480 10.136 8.074 7.513 -0.5308 0.0319 -0.0977 128DOPC H7R 8481 10.234 8.026 7.494 0.4799 2.4713 -1.4930 128DOPC H7S 8482 10.173 8.178 7.528 0.5998 -0.4538 0.6223 128DOPC C28 8483 10.024 8.055 7.399 0.1561 -0.8867 -0.7042 128DOPC H8R 8484 9.954 8.140 7.416 2.0459 0.4525 0.8186 128DOPC H8S 8485 9.983 7.957 7.433 0.8017 -0.5215 1.2607 128DOPC C29 8486 10.069 8.068 7.256 -0.3438 -0.2825 -0.6116 128DOPC H9R 8487 10.114 8.166 7.232 -0.3604 -0.1248 -0.0161 128DOPC C210 8488 10.054 7.976 7.160 -0.2330 0.5540 -0.4095 128DOPC H10R 8489 10.100 7.997 7.062 -0.8549 0.0281 -0.8194 128DOPC C211 8490 9.984 7.843 7.168 -0.0064 -0.4208 -0.4192 128DOPC H11R 8491 9.972 7.816 7.061 -1.2640 1.9671 -0.9309 128DOPC H11S 8492 9.885 7.854 7.217 0.0104 -2.1070 0.0713 128DOPC C212 8493 10.061 7.727 7.242 0.5489 -0.2759 0.5142 128DOPC H12R 8494 9.977 7.665 7.280 0.9372 -0.9081 0.3563 128DOPC H12S 8495 10.121 7.772 7.324 0.8377 -2.0681 1.3465 128DOPC C213 8496 10.151 7.630 7.168 0.0370 -0.1505 -0.2272 128DOPC H13R 8497 10.243 7.678 7.129 -1.1900 0.7054 -2.2556 128DOPC H13S 8498 10.098 7.578 7.084 2.1948 -2.3152 -0.3624 128DOPC C214 8499 10.203 7.515 7.252 1.0897 0.3869 -0.1006 128DOPC H14R 8500 10.112 7.470 7.297 0.8414 2.0448 1.1677 128DOPC H14S 8501 10.265 7.540 7.341 0.5420 1.2617 0.0486 128DOPC C215 8502 10.271 7.407 7.169 0.4381 0.0665 0.4890 128DOPC H15R 8503 10.353 7.467 7.124 -1.2299 1.8785 -0.2655 128DOPC H15S 8504 10.194 7.381 7.093 -0.8291 2.2690 0.9250 128DOPC C216 8505 10.315 7.288 7.251 0.6236 0.3777 0.2111 128DOPC H16R 8506 10.225 7.247 7.301 -0.4911 1.4421 -0.8856 128DOPC H16S 8507 10.389 7.314 7.331 -0.5205 -1.7924 2.0984 128DOPC C217 8508 10.385 7.180 7.170 -0.3218 0.3591 0.5562 128DOPC H17R 8509 10.348 7.193 7.066 0.5607 0.4499 0.2426 128DOPC H17S 8510 10.356 7.087 7.224 0.0444 0.3482 0.7432 128DOPC C218 8511 10.535 7.188 7.187 0.0846 -0.4031 0.6324 128DOPC H18R 8512 10.558 7.216 7.292 -0.4322 0.6487 0.4830 128DOPC H18S 8513 10.586 7.262 7.122 0.6583 0.1178 1.6585 128DOPC H18T 8514 10.583 7.089 7.176 -1.9052 -1.2088 -1.9070 128DOPC C33 8515 10.156 9.007 7.800 0.5336 1.0842 -0.0968 128DOPC H3X 8516 10.192 9.063 7.888 2.1017 -0.3834 0.2326 128DOPC H3Y 8517 10.045 9.019 7.791 0.3932 -0.1704 -0.2744 128DOPC C34 8518 10.233 9.058 7.679 0.0778 0.2637 0.6614 128DOPC H4X 8519 10.342 9.045 7.700 0.4202 2.3525 0.4134 128DOPC H4Y 8520 10.218 9.168 7.669 -0.9775 -0.0454 -2.2838 128DOPC C35 8521 10.192 8.994 7.546 -0.2966 0.1356 -0.1792 128DOPC H5X 8522 10.092 9.035 7.519 0.1741 1.5832 0.1826 128DOPC H5Y 8523 10.176 8.886 7.570 -0.7772 0.1906 -0.2397 128DOPC C36 8524 10.291 9.014 7.435 -0.3250 -0.7419 -0.6981 128DOPC H6X 8525 10.312 9.123 7.441 -1.9770 -0.5053 1.8838 128DOPC H6Y 8526 10.385 8.960 7.461 1.4665 3.0362 1.4677 128DOPC C37 8527 10.245 8.966 7.296 0.6229 0.0267 0.0438 128DOPC H7X 8528 10.203 8.863 7.297 -0.1510 0.3430 0.4893 128DOPC H7Y 8529 10.169 9.040 7.266 0.7482 0.8661 1.6986 128DOPC C38 8530 10.362 8.955 7.191 0.1629 -0.2906 0.1335 128DOPC H8X 8531 10.433 8.892 7.248 -0.6729 -0.5313 0.9263 128DOPC H8Y 8532 10.418 9.046 7.161 -0.9608 -0.1214 -1.6250 128DOPC C39 8533 10.316 8.894 7.055 -0.7313 0.3359 -0.4516 128DOPC H9X 8534 10.221 8.931 7.015 -1.6035 1.2501 2.2310 128DOPC C310 8535 10.390 8.801 6.981 -0.0220 0.0608 0.8102 128DOPC H10X 8536 10.370 8.790 6.873 0.1896 1.7633 0.5710 128DOPC C311 8537 10.519 8.744 7.020 0.3905 0.8927 0.4813 128DOPC H11X 8538 10.551 8.754 7.126 2.6380 3.3038 -0.2979 128DOPC H11Y 8539 10.597 8.793 6.958 -0.5530 0.0569 -1.4276 128DOPC C312 8540 10.517 8.598 6.964 0.0539 -0.0661 -0.3898 128DOPC H12X 8541 10.414 8.558 6.972 -0.1160 0.2844 -0.7717 128DOPC H12Y 8542 10.576 8.529 7.028 1.2375 0.0700 -1.2948 128DOPC C313 8543 10.568 8.578 6.825 0.4654 -0.1359 0.0331 128DOPC H13X 8544 10.498 8.627 6.754 1.9113 -0.4787 -1.7125 128DOPC H13Y 8545 10.672 8.617 6.821 0.1487 0.7602 0.4596 128DOPC C314 8546 10.575 8.430 6.774 0.4489 0.3139 -0.2635 128DOPC H14X 8547 10.624 8.428 6.675 -0.3842 -1.0354 -0.6651 128DOPC H14Y 8548 10.645 8.374 6.839 0.0209 0.7159 0.5633 128DOPC C315 8549 10.434 8.360 6.761 -0.2506 -0.2734 0.1278 128DOPC H15X 8550 10.369 8.421 6.696 -1.8148 0.5293 2.3168 128DOPC H15Y 8551 10.376 8.355 6.856 -0.1725 1.3982 0.2886 128DOPC C316 8552 10.437 8.215 6.711 -0.3687 0.1710 0.2020 128DOPC H16X 8553 10.454 8.209 6.601 1.1145 -0.9995 0.4625 128DOPC H16Y 8554 10.522 8.169 6.766 0.2082 0.0470 -0.7690 128DOPC C317 8555 10.313 8.136 6.734 0.3462 -0.0532 0.5157 128DOPC H17X 8556 10.309 8.126 6.845 -0.2126 -0.3017 0.4730 128DOPC H17Y 8557 10.219 8.193 6.719 0.4422 -0.1307 -0.4148 128DOPC C318 8558 10.297 8.000 6.671 -0.1060 -0.3318 0.1851 128DOPC H18X 8559 10.348 7.934 6.744 0.5217 3.0980 3.1328 128DOPC H18Y 8560 10.192 7.965 6.668 0.0444 -0.7504 -1.2727 128DOPC H18Z 8561 10.344 7.987 6.571 0.9650 0.1221 0.6150 129DOPC N 8562 8.401 10.864 8.781 0.6655 -0.5146 0.6432 129DOPC C12 8563 8.258 10.897 8.804 0.5765 -0.4490 0.3427 129DOPC H12A 8564 8.251 10.948 8.899 -1.2006 0.7940 -0.3975 129DOPC H12B 8565 8.213 10.804 8.834 -0.5232 -0.4607 -1.2440 129DOPC C13 8566 8.490 10.986 8.815 0.1487 -0.1131 -0.4376 129DOPC H13A 8567 8.589 10.979 8.771 -0.3477 0.7624 -1.7413 129DOPC H13B 8568 8.441 11.072 8.774 1.2726 0.2341 -1.1203 129DOPC H13C 8569 8.499 10.992 8.922 -1.1384 0.0431 -0.3260 129DOPC C14 8570 8.422 10.845 8.632 0.1758 0.3189 0.4932 129DOPC H14A 8571 8.524 10.816 8.615 -0.5672 -1.9673 -0.4506 129DOPC H14B 8572 8.371 10.759 8.593 0.4329 -0.0265 0.9166 129DOPC H14C 8573 8.392 10.936 8.581 1.0560 -0.0451 -0.7191 129DOPC C15 8574 8.445 10.738 8.845 0.7141 -0.2260 0.5842 129DOPC H15A 8575 8.411 10.651 8.791 -0.3063 -0.2806 1.2911 129DOPC H15B 8576 8.405 10.735 8.945 0.4798 0.6116 0.5255 129DOPC H15C 8577 8.553 10.739 8.841 0.7863 1.4055 1.9135 129DOPC C11 8578 8.176 10.982 8.704 -0.4559 0.5294 0.0103 129DOPC H11A 8579 8.146 10.907 8.628 -0.0706 1.1363 -0.7533 129DOPC H11B 8580 8.076 11.003 8.748 -0.7561 2.4656 -1.4691 129DOPC P 8581 8.211 11.158 8.518 0.1334 0.1967 0.1602 129DOPC O13 8582 8.279 11.288 8.515 -0.6404 -0.0457 -0.1485 129DOPC O14 8583 8.066 11.168 8.489 -0.6600 0.1852 -0.6766 129DOPC O12 8584 8.225 11.102 8.664 -1.2612 -1.0719 -0.2665 129DOPC O11 8585 8.273 11.047 8.421 -0.1351 0.3714 0.5256 129DOPC C1 8586 8.380 11.088 8.328 -0.1636 0.0222 -0.2361 129DOPC HA 8587 8.479 11.061 8.370 -1.1362 -1.5368 1.1952 129DOPC HB 8588 8.379 11.198 8.317 -0.1764 -0.0818 -1.3893 129DOPC C2 8589 8.355 11.019 8.197 0.3789 -0.2668 0.8542 129DOPC HS 8590 8.417 11.063 8.116 1.2801 -1.5115 0.8315 129DOPC O21 8591 8.212 11.030 8.164 -0.2352 0.4548 -0.1443 129DOPC C21 8592 8.173 11.144 8.125 -0.1745 -0.1950 -0.4665 129DOPC O22 8593 8.233 11.250 8.124 -0.5746 0.3373 0.2120 129DOPC C22 8594 8.026 11.130 8.073 0.1902 0.6573 -0.1558 129DOPC H2R 8595 7.973 11.060 8.140 -0.7289 0.8945 -0.6117 129DOPC H2S 8596 8.021 11.097 7.967 -0.3161 1.7035 -0.4758 129DOPC C3 8597 8.393 10.868 8.194 0.0648 0.3996 -0.6389 129DOPC HX 8598 8.331 10.822 8.274 0.1774 0.8188 -0.3050 129DOPC HY 8599 8.489 10.840 8.241 -2.1199 -3.2199 2.2377 129DOPC O31 8600 8.381 10.810 8.066 -0.0061 0.2509 -0.1625 129DOPC C31 8601 8.277 10.729 8.048 0.4172 0.1379 1.0316 129DOPC O32 8602 8.196 10.696 8.137 0.0877 0.2736 0.4700 129DOPC C32 8603 8.262 10.716 7.895 -0.7104 -0.5303 0.0413 129DOPC H2X 8604 8.196 10.802 7.868 0.6610 0.8220 0.8083 129DOPC H2Y 8605 8.364 10.715 7.849 -0.7878 0.7391 -0.1907 129DOPC C23 8606 7.957 11.264 8.086 -1.0914 0.1908 0.5845 129DOPC H3R 8607 7.998 11.336 8.012 -1.6024 -2.3712 -2.4061 129DOPC H3S 8608 7.962 11.302 8.191 0.5586 -0.6201 0.8308 129DOPC C24 8609 7.803 11.253 8.079 0.5124 0.3181 0.1662 129DOPC H4R 8610 7.768 11.358 8.084 0.3756 0.2368 1.2838 129DOPC H4S 8611 7.771 11.188 8.164 1.0278 -1.8742 -1.2311 129DOPC C25 8612 7.749 11.197 7.944 0.3103 -0.1850 0.1777 129DOPC H5R 8613 7.749 11.087 7.961 -1.5665 -0.0033 1.7821 129DOPC H5S 8614 7.824 11.228 7.868 1.8865 0.6309 1.9662 129DOPC C26 8615 7.601 11.250 7.919 0.4563 -0.5502 0.3280 129DOPC H6R 8616 7.622 11.347 7.869 0.2645 -1.1413 -0.9242 129DOPC H6S 8617 7.561 11.258 8.023 1.9593 -1.5446 1.0059 129DOPC C27 8618 7.502 11.175 7.841 -0.8014 0.1075 0.0391 129DOPC H7R 8619 7.507 11.070 7.879 -0.4620 -0.3210 -1.1339 129DOPC H7S 8620 7.530 11.174 7.733 1.6826 0.5234 0.6109 129DOPC C28 8621 7.360 11.215 7.850 0.9038 0.2180 -0.0756 129DOPC H8R 8622 7.297 11.186 7.937 0.4684 -1.9390 -1.0403 129DOPC H8S 8623 7.313 11.164 7.763 -0.0482 0.7672 0.0989 129DOPC C29 8624 7.346 11.361 7.831 0.5814 0.8080 0.0038 129DOPC H9R 8625 7.348 11.413 7.928 -0.9217 -0.6872 0.8875 129DOPC C210 8626 7.311 11.431 7.720 -0.5322 -0.3808 0.5905 129DOPC H10R 8627 7.300 11.541 7.725 1.7109 -0.1070 0.3365 129DOPC C211 8628 7.294 11.377 7.571 0.2431 -0.7333 -0.7864 129DOPC H11R 8629 7.185 11.375 7.551 -1.0485 1.9554 4.2978 129DOPC H11S 8630 7.339 11.275 7.571 -0.6413 -1.1644 0.8966 129DOPC C212 8631 7.378 11.467 7.471 -0.3764 -0.1527 0.0480 129DOPC H12R 8632 7.481 11.472 7.513 -0.5532 2.6627 0.3625 129DOPC H12S 8633 7.342 11.572 7.463 1.6858 0.7116 1.2357 129DOPC C213 8634 7.392 11.408 7.332 0.2035 -0.3500 -0.2530 129DOPC H13R 8635 7.298 11.387 7.276 0.0535 -0.7316 0.1341 129DOPC H13S 8636 7.446 11.314 7.358 -0.9700 -0.8100 0.5907 129DOPC C214 8637 7.486 11.483 7.232 0.7996 -0.6224 -0.7678 129DOPC H14R 8638 7.584 11.492 7.283 0.7110 -1.0635 -0.5133 129DOPC H14S 8639 7.451 11.587 7.211 -0.7105 -1.1672 -1.0929 129DOPC C215 8640 7.497 11.421 7.084 -0.6065 -0.2346 -0.8419 129DOPC H15R 8641 7.474 11.313 7.084 1.3839 -0.8010 2.5194 129DOPC H15S 8642 7.602 11.440 7.052 -0.5232 1.2767 0.1970 129DOPC C216 8643 7.405 11.494 6.976 -0.0197 0.0595 -0.5361 129DOPC H16R 8644 7.390 11.601 7.001 -1.6731 -0.1192 -0.6153 129DOPC H16S 8645 7.304 11.454 7.001 -0.8105 0.9495 -2.1846 129DOPC C217 8646 7.424 11.464 6.824 0.2256 -0.5931 -0.1834 129DOPC H17R 8647 7.333 11.496 6.767 1.2388 0.5802 -1.2071 129DOPC H17S 8648 7.428 11.354 6.816 -1.1099 -0.6547 -0.2045 129DOPC C218 8649 7.538 11.529 6.744 -0.1115 1.0438 -0.7255 129DOPC H18R 8650 7.518 11.638 6.748 -0.9560 0.8851 -0.4367 129DOPC H18S 8651 7.529 11.489 6.640 0.4007 -0.6478 -0.1543 129DOPC H18T 8652 7.638 11.508 6.787 -0.4496 -0.3511 -0.5730 129DOPC C33 8653 8.201 10.579 7.863 -0.4056 0.7197 0.0129 129DOPC H3X 8654 8.116 10.560 7.931 -1.5554 -4.6771 -2.4206 129DOPC H3Y 8655 8.269 10.498 7.899 -1.8457 -0.4019 0.2873 129DOPC C34 8656 8.155 10.549 7.715 0.1215 -0.1959 0.3154 129DOPC H4X 8657 8.060 10.605 7.696 -0.3585 -0.6117 1.4193 129DOPC H4Y 8658 8.134 10.441 7.704 -1.6507 0.2590 -1.4262 129DOPC C35 8659 8.256 10.591 7.615 0.0702 -0.2628 0.5762 129DOPC H5X 8660 8.342 10.521 7.629 0.4535 0.0383 -0.2089 129DOPC H5Y 8661 8.296 10.689 7.648 1.6661 -0.8043 0.3723 129DOPC C36 8662 8.214 10.599 7.466 0.2121 -0.8235 0.8010 129DOPC H6X 8663 8.302 10.623 7.403 0.3089 -3.8988 -0.3758 129DOPC H6Y 8664 8.179 10.504 7.422 -1.6053 0.2819 -0.2778 129DOPC C37 8665 8.117 10.711 7.444 0.2991 0.2393 0.4644 129DOPC H7X 8666 8.015 10.680 7.477 0.6243 -0.5357 0.7611 129DOPC H7Y 8667 8.135 10.799 7.509 0.0384 0.7363 -0.1159 129DOPC C38 8668 8.114 10.749 7.294 0.5322 -0.3925 0.0336 129DOPC H8X 8669 8.121 10.662 7.226 2.7650 0.0483 -0.3793 129DOPC H8Y 8670 8.197 10.820 7.274 -0.1768 0.6802 0.7732 129DOPC C39 8671 7.986 10.819 7.255 -0.0492 -0.3617 0.5423 129DOPC H9X 8672 7.893 10.763 7.273 -1.0920 1.2272 0.2635 129DOPC C310 8673 7.969 10.950 7.235 0.3143 0.0484 0.3552 129DOPC H10X 8674 7.874 10.990 7.198 0.3471 -0.1609 0.0391 129DOPC C311 8675 8.075 11.059 7.230 -0.1087 -0.1391 0.6011 129DOPC H11X 8676 8.169 11.023 7.183 1.0814 2.2395 0.9952 129DOPC H11Y 8677 8.097 11.084 7.337 0.2350 1.9949 0.0879 129DOPC C312 8678 8.051 11.195 7.170 -0.1387 -0.0844 -0.1108 129DOPC H12X 8679 8.121 11.269 7.211 -1.1611 0.3095 0.9692 129DOPC H12Y 8680 7.951 11.222 7.209 0.4292 0.9001 0.7016 129DOPC C313 8681 8.068 11.203 7.019 0.1750 -0.7131 0.3690 129DOPC H13X 8682 8.016 11.119 6.968 -2.6025 0.1247 1.6693 129DOPC H13Y 8683 8.011 11.290 6.979 0.1518 -2.2384 -3.4053 129DOPC C314 8684 8.220 11.220 6.985 -0.0069 -0.1527 0.4469 129DOPC H14X 8685 8.278 11.286 7.054 -0.3897 1.3622 -0.6493 129DOPC H14Y 8686 8.267 11.119 6.997 0.1909 -0.0737 0.3455 129DOPC C315 8687 8.216 11.282 6.845 -1.0394 -0.9842 0.8918 129DOPC H15X 8688 8.170 11.383 6.843 2.2417 0.6523 2.0599 129DOPC H15Y 8689 8.153 11.229 6.770 -0.7157 -0.9743 0.6133 129DOPC C316 8690 8.354 11.293 6.784 0.1379 -0.0227 -0.2018 129DOPC H16X 8691 8.408 11.364 6.850 -0.6265 2.2318 -1.8895 129DOPC H16Y 8692 8.406 11.196 6.800 1.4768 0.6093 -0.6378 129DOPC C317 8693 8.359 11.339 6.639 0.1967 0.2182 0.5510 129DOPC H17X 8694 8.306 11.436 6.627 1.2915 0.6876 -0.6488 129DOPC H17Y 8695 8.459 11.358 6.597 0.1474 -1.0745 -0.2100 129DOPC C318 8696 8.282 11.235 6.548 0.3122 -0.0502 -0.1876 129DOPC H18X 8697 8.284 11.254 6.438 -1.5300 -0.4180 -0.3128 129DOPC H18Y 8698 8.311 11.131 6.573 -2.3715 -0.5806 1.1687 129DOPC H18Z 8699 8.172 11.242 6.561 0.0547 -0.2650 -1.9327 130DOPC N 8700 2.800 6.986 8.265 0.5207 -0.0532 -0.1248 130DOPC C12 8701 2.705 6.987 8.379 0.8577 0.0164 0.2054 130DOPC H12A 8702 2.758 6.918 8.444 -0.8456 -1.7662 -0.2084 130DOPC H12B 8703 2.611 6.939 8.356 0.6273 0.7226 -0.3400 130DOPC C13 8704 2.812 6.851 8.208 -0.1935 0.0006 -0.0537 130DOPC H13A 8705 2.721 6.804 8.174 0.4821 -2.2078 1.0024 130DOPC H13B 8706 2.869 6.859 8.117 -1.0799 0.5602 -0.5780 130DOPC H13C 8707 2.863 6.784 8.275 2.2113 1.0152 -0.7730 130DOPC C14 8708 2.931 7.035 8.302 0.0974 -0.0891 0.0494 130DOPC H14A 8709 2.931 7.124 8.362 -0.8801 -0.1532 0.1648 130DOPC H14B 8710 2.973 6.953 8.359 -0.9177 -0.8423 -0.2509 130DOPC H14C 8711 3.003 7.043 8.222 -0.5145 -2.0565 -0.7580 130DOPC C15 8712 2.745 7.070 8.156 -0.2408 -0.4014 -0.1980 130DOPC H15A 8713 2.670 7.018 8.098 -0.0191 0.1563 -0.9992 130DOPC H15B 8714 2.829 7.099 8.094 0.3946 -3.3852 -0.8836 130DOPC H15C 8715 2.703 7.163 8.192 0.4849 0.4242 -1.4360 130DOPC C11 8716 2.677 7.120 8.451 -0.3997 0.9497 0.3669 130DOPC H11A 8717 2.621 7.071 8.533 -2.2119 0.4565 -1.1090 130DOPC H11B 8718 2.770 7.168 8.489 -0.6353 0.2612 1.8573 130DOPC P 8719 2.478 7.286 8.423 0.2169 -0.2011 -0.0848 130DOPC O13 8720 2.521 7.424 8.442 0.1600 -0.0752 0.4670 130DOPC O14 8721 2.431 7.219 8.546 -0.4031 0.8575 0.1671 130DOPC O12 8722 2.605 7.211 8.366 0.1152 0.3499 0.4759 130DOPC O11 8723 2.359 7.285 8.319 -0.3365 -0.3324 -0.2609 130DOPC C1 8724 2.319 7.161 8.267 -0.1878 -0.0783 -0.1452 130DOPC HA 8725 2.208 7.166 8.263 -0.2693 -0.4522 1.3080 130DOPC HB 8726 2.341 7.072 8.330 -0.5261 1.2978 1.9917 130DOPC C2 8727 2.373 7.131 8.124 -0.4673 -0.2963 -0.3178 130DOPC HS 8728 2.479 7.104 8.138 0.4818 0.2491 -4.8763 130DOPC O21 8729 2.363 7.255 8.042 0.2599 0.2838 -0.5421 130DOPC C21 8730 2.464 7.310 7.986 1.5692 0.6045 0.1902 130DOPC O22 8731 2.582 7.275 8.000 -0.6964 -0.0469 0.2493 130DOPC C22 8732 2.420 7.422 7.893 0.3536 -0.0907 0.0076 130DOPC H2R 8733 2.462 7.519 7.929 0.9431 0.8538 -2.9472 130DOPC H2S 8734 2.309 7.427 7.889 0.2889 0.3820 1.5616 130DOPC C3 8735 2.303 7.019 8.051 0.2115 0.2870 0.0013 130DOPC HX 8736 2.195 7.040 8.039 0.0968 -0.2347 0.1161 130DOPC HY 8737 2.302 6.927 8.114 0.8757 -0.7871 -1.5164 130DOPC O31 8738 2.361 6.998 7.918 -0.2461 -0.0804 0.2508 130DOPC C31 8739 2.486 6.941 7.909 -0.2387 -0.0365 -0.1782 130DOPC O32 8740 2.550 6.892 8.005 0.3889 -0.0580 0.5345 130DOPC C32 8741 2.542 6.977 7.770 0.5285 -0.0412 0.1934 130DOPC H2X 8742 2.516 6.890 7.706 0.2463 -1.8441 2.6149 130DOPC H2Y 8743 2.480 7.061 7.732 -2.1226 -2.1429 -0.4366 130DOPC C23 8744 2.484 7.391 7.754 -0.1891 0.7470 0.3947 130DOPC H3R 8745 2.459 7.287 7.726 2.8130 -0.5034 1.8286 130DOPC H3S 8746 2.593 7.381 7.772 -0.2572 1.2525 1.1485 130DOPC C24 8747 2.459 7.497 7.645 -0.6996 0.1853 -0.0493 130DOPC H4R 8748 2.525 7.475 7.558 2.7378 3.2390 1.5730 130DOPC H4S 8749 2.479 7.599 7.682 -1.1695 0.3052 -0.1169 130DOPC C25 8750 2.311 7.483 7.598 0.4555 -0.3851 0.6346 130DOPC H5R 8751 2.230 7.489 7.673 -1.1010 -0.3652 -0.9803 130DOPC H5S 8752 2.304 7.379 7.559 -1.0328 -0.3239 0.6944 130DOPC C26 8753 2.281 7.586 7.486 -0.3266 0.6410 -0.0120 130DOPC H6R 8754 2.359 7.570 7.408 -1.2869 0.9025 -1.0493 130DOPC H6S 8755 2.304 7.691 7.513 2.5574 0.1967 -0.3616 130DOPC C27 8756 2.148 7.555 7.417 -0.3208 0.2434 -0.6871 130DOPC H7R 8757 2.070 7.628 7.448 -1.6113 -1.5026 0.3296 130DOPC H7S 8758 2.110 7.460 7.460 2.2122 0.2524 1.9238 130DOPC C28 8759 2.151 7.558 7.260 0.0358 0.2776 0.2109 130DOPC H8R 8760 2.204 7.653 7.237 1.8282 -0.5550 0.7561 130DOPC H8S 8761 2.041 7.569 7.253 -0.0036 -0.6217 -0.7959 130DOPC C29 8762 2.215 7.447 7.194 0.7325 0.8491 0.4334 130DOPC H9R 8763 2.180 7.350 7.232 0.0329 0.8187 -0.2545 130DOPC C210 8764 2.300 7.450 7.092 -0.2657 0.1677 -1.1198 130DOPC H10R 8765 2.337 7.355 7.049 -1.3759 -0.9798 0.3693 130DOPC C211 8766 2.359 7.570 7.020 0.7371 -0.1179 0.7009 130DOPC H11R 8767 2.349 7.662 7.082 1.6403 0.6323 -0.2382 130DOPC H11S 8768 2.315 7.582 6.919 1.2441 -0.3819 0.4436 130DOPC C212 8769 2.514 7.555 7.010 -0.2235 0.1010 -0.2677 130DOPC H12R 8770 2.558 7.542 7.111 1.3000 0.9020 -0.8049 130DOPC H12S 8771 2.552 7.648 6.964 -1.8093 -0.3248 -2.6137 130DOPC C213 8772 2.563 7.439 6.927 0.2192 -0.2411 0.4379 130DOPC H13R 8773 2.534 7.452 6.821 0.7338 -1.0319 0.1867 130DOPC H13S 8774 2.532 7.343 6.974 -2.8409 0.4098 -0.0908 130DOPC C214 8775 2.719 7.434 6.933 -0.0104 -0.4989 0.1002 130DOPC H14R 8776 2.765 7.428 7.034 2.9249 -1.2301 -1.1598 130DOPC H14S 8777 2.753 7.532 6.893 -1.0054 -1.0482 -2.2028 130DOPC C215 8778 2.782 7.320 6.852 0.4699 -0.0438 -0.7999 130DOPC H15R 8779 2.874 7.353 6.799 1.6548 -2.3811 -0.3487 130DOPC H15S 8780 2.713 7.291 6.770 -0.7402 1.8243 -0.4943 130DOPC C216 8781 2.823 7.194 6.930 0.5795 -0.8714 0.3198 130DOPC H16R 8782 2.738 7.173 6.998 -0.6719 -0.2303 -1.0117 130DOPC H16S 8783 2.910 7.226 6.991 2.2292 -0.3483 -2.1625 130DOPC C217 8784 2.856 7.076 6.844 -0.3418 -0.1666 -0.2980 130DOPC H17R 8785 2.789 7.067 6.755 1.2925 1.6139 -1.7816 130DOPC H17S 8786 2.838 6.985 6.904 -2.5937 -0.3155 -1.0913 130DOPC C218 8787 2.995 7.081 6.777 0.3001 0.0879 0.4352 130DOPC H18R 8788 3.073 7.098 6.854 1.4386 0.6797 -0.7968 130DOPC H18S 8789 3.004 7.170 6.711 0.2719 -0.1896 0.0503 130DOPC H18T 8790 3.024 6.997 6.710 1.2863 2.4752 -2.3677 130DOPC C33 8791 2.695 6.990 7.774 0.1872 0.0139 0.0773 130DOPC H3X 8792 2.738 6.887 7.768 -2.0959 -1.0072 0.0970 130DOPC H3Y 8793 2.723 7.054 7.860 0.3312 0.7397 -0.5025 130DOPC C34 8794 2.740 7.074 7.645 -0.5102 -0.0770 0.7597 130DOPC H4X 8795 2.677 7.164 7.630 -1.7421 -0.9344 0.5386 130DOPC H4Y 8796 2.707 7.017 7.555 1.0032 1.0893 -0.5782 130DOPC C35 8797 2.897 7.100 7.650 0.5772 0.2992 -0.3170 130DOPC H5X 8798 2.931 7.124 7.753 -0.9708 0.8195 0.0991 130DOPC H5Y 8799 2.924 7.188 7.587 1.1133 -1.1355 -2.1767 130DOPC C36 8800 2.978 6.977 7.607 0.0653 -0.1088 0.3658 130DOPC H6X 8801 2.940 6.894 7.671 -1.0009 1.0915 1.3576 130DOPC H6Y 8802 2.968 6.948 7.501 0.7469 -0.4282 0.3845 130DOPC C37 8803 3.129 6.985 7.630 0.1638 -0.2682 -0.0144 130DOPC H7X 8804 3.176 7.053 7.556 -1.2305 1.1192 0.3531 130DOPC H7Y 8805 3.159 7.025 7.730 0.4119 -0.5710 0.0353 130DOPC C38 8806 3.192 6.845 7.613 0.6687 0.2173 -0.2241 130DOPC H8X 8807 3.177 6.823 7.505 1.7999 1.2083 -0.5985 130DOPC H8Y 8808 3.130 6.773 7.672 0.4764 1.1116 0.6914 130DOPC C39 8809 3.336 6.845 7.658 0.7385 0.4485 -0.4642 130DOPC H9X 8810 3.349 6.816 7.763 1.1276 1.4047 -0.2362 130DOPC C310 8811 3.446 6.869 7.585 0.2928 0.0120 -0.5202 130DOPC H10X 8812 3.542 6.883 7.637 -0.1865 -4.2647 1.9867 130DOPC C311 8813 3.450 6.911 7.437 0.1637 -0.0277 0.2881 130DOPC H11X 8814 3.404 7.011 7.424 1.8173 0.9175 1.3209 130DOPC H11Y 8815 3.395 6.838 7.373 4.6587 -1.5134 -2.3622 130DOPC C312 8816 3.596 6.911 7.377 0.9610 0.5706 0.3820 130DOPC H12X 8817 3.652 6.816 7.393 -2.4693 -1.5536 0.8698 130DOPC H12Y 8818 3.651 6.984 7.440 -0.2478 1.2509 0.6778 130DOPC C313 8819 3.615 6.938 7.224 0.7214 -0.5072 -0.4087 130DOPC H13X 8820 3.607 7.046 7.198 0.0091 0.1030 2.1248 130DOPC H13Y 8821 3.717 6.909 7.189 1.5664 1.8519 -0.0802 130DOPC C314 8822 3.510 6.869 7.133 -0.4936 -0.2706 0.3859 130DOPC H14X 8823 3.526 6.759 7.127 -0.8423 -0.2649 -1.0433 130DOPC H14Y 8824 3.408 6.893 7.172 -0.1081 2.5794 -0.1472 130DOPC C315 8825 3.537 6.929 6.992 -0.1106 0.4345 0.0452 130DOPC H15X 8826 3.641 6.892 6.978 -0.1722 -0.3802 1.5805 130DOPC H15Y 8827 3.527 7.039 6.992 -3.7608 0.2357 0.4079 130DOPC C316 8828 3.439 6.878 6.887 -1.0138 0.3199 -0.9476 130DOPC H16X 8829 3.436 6.767 6.885 1.3591 0.1782 -0.4085 130DOPC H16Y 8830 3.340 6.928 6.895 -2.2398 -1.9666 -1.1093 130DOPC C317 8831 3.499 6.908 6.754 0.0115 0.6991 0.7448 130DOPC H17X 8832 3.503 7.014 6.722 -1.2003 1.3096 2.4679 130DOPC H17Y 8833 3.606 6.878 6.748 -0.5814 -1.3929 -0.6367 130DOPC C318 8834 3.427 6.820 6.640 -0.5840 -0.2214 -0.4617 130DOPC H18X 8835 3.484 6.829 6.545 1.0620 -1.9375 0.2900 130DOPC H18Y 8836 3.413 6.714 6.670 -1.4354 -0.4473 -1.6188 130DOPC H18Z 8837 3.320 6.846 6.625 -0.8038 -1.1207 -0.4958 131DOPC N 8838 8.847 6.727 8.572 -0.0031 0.0776 0.2377 131DOPC C12 8839 8.956 6.799 8.497 -0.6569 -0.4526 0.3199 131DOPC H12A 8840 9.012 6.728 8.439 3.9517 2.4119 0.7965 131DOPC H12B 8841 9.021 6.824 8.580 -1.5638 -1.6500 1.4523 131DOPC C13 8842 8.896 6.609 8.648 -0.0070 -0.1278 0.0591 131DOPC H13A 8843 8.963 6.643 8.726 0.6620 -0.0598 -0.5288 131DOPC H13B 8844 8.815 6.554 8.693 0.6282 -1.1845 -0.0584 131DOPC H13C 8845 8.957 6.548 8.582 0.5104 0.9744 -0.5144 131DOPC C14 8846 8.757 6.673 8.473 1.2974 -0.0715 0.2813 131DOPC H14A 8847 8.805 6.587 8.428 -0.6731 -0.8710 -0.4246 131DOPC H14B 8848 8.666 6.653 8.527 1.4563 -1.4112 0.0798 131DOPC H14C 8849 8.716 6.748 8.408 0.5577 -0.7304 -0.0261 131DOPC C15 8850 8.775 6.824 8.658 -0.0312 0.3751 0.8294 131DOPC H15A 8851 8.676 6.790 8.682 -0.1623 -0.4727 -0.8019 131DOPC H15B 8852 8.774 6.922 8.612 1.4101 0.3506 0.6838 131DOPC H15C 8853 8.822 6.832 8.755 -0.4945 -2.1192 1.3178 131DOPC C11 8854 8.934 6.930 8.418 -0.3399 -0.1716 0.2345 131DOPC H11A 8855 9.029 6.942 8.362 0.5924 1.0674 1.9760 131DOPC H11B 8856 8.855 6.921 8.341 -0.2833 3.2904 -0.3736 131DOPC P 8857 8.819 7.161 8.431 0.2584 0.1518 -0.3770 131DOPC O13 8858 8.842 7.288 8.497 0.6237 -0.5319 0.5840 131DOPC O14 8859 8.680 7.115 8.430 -0.4694 0.3545 -0.8120 131DOPC O12 8860 8.907 7.045 8.501 0.4440 -0.0019 -0.0428 131DOPC O11 8861 8.878 7.160 8.283 -0.0918 0.2105 -0.1214 131DOPC C1 8862 9.002 7.226 8.253 0.3282 0.4341 0.9369 131DOPC HA 8863 9.085 7.183 8.313 0.8194 1.0426 0.7096 131DOPC HB 8864 8.995 7.333 8.284 1.4302 0.7445 0.1788 131DOPC C2 8865 9.035 7.202 8.099 0.8778 0.4607 0.1653 131DOPC HS 8866 9.123 7.265 8.070 1.0110 -0.6789 -2.1372 131DOPC O21 8867 8.911 7.233 8.018 -0.0719 0.0341 -0.4637 131DOPC C21 8868 8.908 7.360 7.979 0.6020 0.1411 0.3216 131DOPC O22 8869 8.995 7.440 7.998 0.1155 0.1153 0.1218 131DOPC C22 8870 8.767 7.389 7.911 0.0831 0.0820 -0.5106 131DOPC H2R 8871 8.707 7.443 7.988 -0.4575 -0.5780 -0.4635 131DOPC H2S 8872 8.708 7.297 7.896 -2.8153 1.4067 1.7650 131DOPC C3 8873 9.075 7.058 8.060 0.0779 -0.2591 -0.0876 131DOPC HX 8874 8.989 6.992 8.087 -0.2443 0.3205 0.3437 131DOPC HY 8875 9.162 7.026 8.120 1.1134 0.7095 -1.0359 131DOPC O31 8876 9.104 7.060 7.918 -0.5985 -0.1247 -0.3195 131DOPC C31 8877 8.997 7.024 7.836 -1.1712 0.6977 0.1626 131DOPC O32 8878 8.897 6.972 7.877 0.8274 0.1441 0.7542 131DOPC C32 8879 9.039 7.044 7.692 -0.3270 -0.4294 0.1123 131DOPC H2X 8880 9.031 7.152 7.668 -2.2058 -0.1502 1.7565 131DOPC H2Y 8881 9.143 7.006 7.679 0.6179 1.8481 0.5827 131DOPC C23 8882 8.781 7.482 7.785 0.0832 -0.9779 0.3661 131DOPC H3R 8883 8.839 7.569 7.823 0.7668 0.0678 -2.7670 131DOPC H3S 8884 8.680 7.508 7.748 0.1649 -2.6584 -1.1651 131DOPC C24 8885 8.857 7.418 7.670 -0.8310 0.3697 -0.1496 131DOPC H4R 8886 8.806 7.327 7.631 0.9359 -2.2420 3.1304 131DOPC H4S 8887 8.952 7.372 7.705 -0.9311 0.9828 0.9723 131DOPC C25 8888 8.895 7.511 7.559 -0.4848 0.1447 0.2068 131DOPC H5R 8889 8.961 7.589 7.602 -0.7260 -0.4196 1.6616 131DOPC H5S 8890 8.796 7.546 7.523 -0.8457 -0.4566 0.5855 131DOPC C26 8891 8.962 7.450 7.440 0.7269 -0.2174 0.9170 131DOPC H6R 8892 8.908 7.363 7.395 -1.2227 0.8567 1.0754 131DOPC H6S 8893 9.052 7.405 7.487 0.7838 -0.5927 0.4525 131DOPC C27 8894 8.995 7.555 7.341 -0.2434 0.4547 0.1774 131DOPC H7R 8895 9.051 7.631 7.400 0.3561 0.0915 0.0884 131DOPC H7S 8896 8.905 7.611 7.308 -1.7312 -1.6713 0.4426 131DOPC C28 8897 9.067 7.513 7.208 -0.0744 -0.2683 0.0041 131DOPC H8R 8898 9.057 7.589 7.128 1.4239 -2.6103 -2.5831 131DOPC H8S 8899 9.009 7.425 7.173 1.9966 -1.8470 0.3660 131DOPC C29 8900 9.207 7.455 7.209 -0.0019 -0.3008 0.8462 131DOPC H9R 8901 9.231 7.396 7.298 2.0673 -2.2925 -0.9056 131DOPC C210 8902 9.306 7.486 7.121 -0.0272 0.3841 -0.3978 131DOPC H10R 8903 9.397 7.426 7.137 -0.1499 0.7237 1.9101 131DOPC C211 8904 9.285 7.560 6.992 -0.4412 0.5244 0.0159 131DOPC H11R 8905 9.178 7.588 6.977 0.2748 1.8170 -3.7211 131DOPC H11S 8906 9.318 7.494 6.909 -1.5483 1.4228 -1.1693 131DOPC C212 8907 9.381 7.675 6.990 0.0468 0.5321 0.2344 131DOPC H12R 8908 9.484 7.644 7.018 0.2036 1.7041 0.9858 131DOPC H12S 8909 9.349 7.742 7.072 0.6352 -1.3579 2.1139 131DOPC C213 8910 9.393 7.749 6.853 0.1830 -0.8099 0.5006 131DOPC H13R 8911 9.462 7.696 6.784 0.4016 1.0101 -0.7185 131DOPC H13S 8912 9.441 7.848 6.863 -2.0225 0.4489 -0.5931 131DOPC C214 8913 9.257 7.774 6.773 -0.3456 -0.1301 -0.6237 131DOPC H14R 8914 9.193 7.848 6.825 0.6457 1.5510 -1.6848 131DOPC H14S 8915 9.210 7.674 6.776 1.3536 -0.9595 -0.5971 131DOPC C215 8916 9.275 7.819 6.624 0.3342 -0.7176 -0.2627 131DOPC H15R 8917 9.179 7.818 6.568 0.6705 -1.4013 -0.8393 131DOPC H15S 8918 9.350 7.760 6.568 -1.4526 -2.3365 -1.0507 131DOPC C216 8919 9.320 7.964 6.605 0.3319 -0.1682 -0.4948 131DOPC H16R 8920 9.332 7.977 6.495 -0.9522 0.9729 -0.5228 131DOPC H16S 8921 9.419 7.970 6.654 -0.4263 -0.4859 1.1403 131DOPC C217 8922 9.219 8.075 6.647 -0.0327 -0.4066 0.2407 131DOPC H17R 8923 9.178 8.024 6.737 -1.6391 -1.5263 -1.0689 131DOPC H17S 8924 9.140 8.074 6.569 1.3239 0.1762 -1.2050 131DOPC C218 8925 9.280 8.215 6.669 -0.4581 -0.9752 -0.1445 131DOPC H18R 8926 9.381 8.205 6.713 -0.3622 -0.8405 -0.3299 131DOPC H18S 8927 9.218 8.280 6.735 1.6524 1.5065 -0.4052 131DOPC H18T 8928 9.291 8.267 6.571 -2.3178 -0.8753 -0.3281 131DOPC C33 8929 8.949 6.957 7.602 0.2249 -0.2318 0.0552 131DOPC H3X 8930 8.846 6.950 7.644 0.1641 -1.4883 -0.2456 131DOPC H3Y 8931 8.986 6.852 7.601 1.0134 0.0368 0.1252 131DOPC C34 8932 8.942 7.002 7.453 -0.1065 0.2506 0.4217 131DOPC H4X 8933 8.913 7.109 7.443 0.7161 0.5862 1.4152 131DOPC H4Y 8934 8.862 6.950 7.395 1.1410 -1.0279 -0.2064 131DOPC C35 8935 9.075 6.983 7.376 -0.2178 -1.1417 -0.2401 131DOPC H5X 8936 9.122 6.883 7.368 2.6779 0.1270 -0.1876 131DOPC H5Y 8937 9.149 7.048 7.427 -3.4053 1.2577 1.6792 131DOPC C36 8938 9.077 7.050 7.239 0.1269 0.2186 0.5351 131DOPC H6X 8939 8.998 7.012 7.172 -0.8789 -0.1166 1.8671 131DOPC H6Y 8940 9.065 7.158 7.260 0.1943 0.2537 0.3956 131DOPC C37 8941 9.214 7.033 7.175 0.2336 -0.3639 -0.0924 131DOPC H7X 8942 9.288 7.072 7.247 0.8175 0.1679 -0.9601 131DOPC H7Y 8943 9.225 6.923 7.164 1.1109 -0.1873 -1.1930 131DOPC C38 8944 9.234 7.094 7.033 0.9806 0.0172 -0.5353 131DOPC H8X 8945 9.340 7.071 7.011 1.2569 -0.1548 0.8788 131DOPC H8Y 8946 9.228 7.205 7.042 -0.7244 -0.0412 -0.5928 131DOPC C39 8947 9.140 7.031 6.937 -0.0624 0.3270 -0.3956 131DOPC H9X 8948 9.099 6.934 6.971 0.8799 0.0185 -0.1178 131DOPC C310 8949 9.092 7.097 6.832 -0.2635 -0.1997 0.2142 131DOPC H10X 8950 9.033 7.042 6.758 1.3075 0.2195 -1.4145 131DOPC C311 8951 9.133 7.236 6.781 -0.0765 0.2689 0.0247 131DOPC H11X 8952 9.158 7.231 6.673 -0.8321 0.6391 -0.1751 131DOPC H11Y 8953 9.210 7.290 6.839 -1.3376 1.1693 0.9271 131DOPC C312 8954 9.009 7.322 6.793 0.3673 -0.3338 0.4803 131DOPC H12X 8955 9.037 7.427 6.772 -0.3153 0.1341 1.7608 131DOPC H12Y 8956 8.980 7.324 6.900 -0.9211 -2.2815 0.2107 131DOPC C313 8957 8.884 7.272 6.714 0.1512 -0.4188 0.1777 131DOPC H13X 8958 8.918 7.254 6.610 0.7279 -0.5611 0.3863 131DOPC H13Y 8959 8.842 7.180 6.761 0.5148 -0.5288 0.2878 131DOPC C314 8960 8.765 7.365 6.712 0.1253 -0.4418 -0.8116 131DOPC H14X 8961 8.794 7.453 6.651 2.6429 -1.2536 -0.8877 131DOPC H14Y 8962 8.684 7.310 6.660 -0.1810 -2.0352 1.2433 131DOPC C315 8963 8.716 7.415 6.854 -0.4796 0.5275 0.1971 131DOPC H15X 8964 8.645 7.499 6.837 1.2002 1.6864 -1.6022 131DOPC H15Y 8965 8.800 7.469 6.904 0.3360 -0.5914 0.0798 131DOPC C316 8966 8.645 7.307 6.941 -0.0825 0.5085 0.6857 131DOPC H16X 8967 8.543 7.337 6.971 -0.0228 -0.1363 1.5479 131DOPC H16Y 8968 8.659 7.207 6.894 1.0679 0.5415 0.9320 131DOPC C317 8969 8.721 7.302 7.076 0.2209 -0.0854 0.8044 131DOPC H17X 8970 8.823 7.262 7.058 0.3908 0.1133 1.2930 131DOPC H17Y 8971 8.737 7.408 7.105 2.5630 -0.4888 1.1849 131DOPC C318 8972 8.645 7.230 7.187 -0.7230 -0.4544 0.3444 131DOPC H18X 8973 8.536 7.251 7.186 -0.6291 0.0396 0.0199 131DOPC H18Y 8974 8.671 7.122 7.185 -2.1345 -0.8005 -1.0316 131DOPC H18Z 8975 8.674 7.260 7.290 1.0223 -0.1491 -0.2055 132DOPC N 8976 11.536 2.669 8.183 0.1539 0.4717 0.5039 132DOPC C12 8977 11.389 2.612 8.175 0.5254 0.7176 0.9433 132DOPC H12A 8978 11.322 2.662 8.244 -1.4670 0.0890 -0.4617 132DOPC H12B 8979 11.378 2.509 8.206 -2.5909 0.1207 -1.6470 132DOPC C13 8980 11.588 2.654 8.327 0.3091 0.6459 -0.1580 132DOPC H13A 8981 11.691 2.687 8.322 0.1111 1.2084 -0.9082 132DOPC H13B 8982 11.520 2.715 8.384 -1.5191 -0.9331 -0.5602 132DOPC H13C 8983 11.578 2.550 8.353 -2.3374 0.7780 -0.3094 132DOPC C14 8984 11.529 2.818 8.150 0.3191 -0.7841 0.5683 132DOPC H14A 8985 11.624 2.869 8.157 1.1308 -2.1960 0.2414 132DOPC H14B 8986 11.479 2.838 8.057 -1.4116 1.2486 1.8574 132DOPC H14C 8987 11.460 2.861 8.221 0.4681 0.1228 0.1778 132DOPC C15 8988 11.638 2.615 8.083 0.3996 -0.0350 0.3031 132DOPC H15A 8989 11.656 2.509 8.095 -3.9830 -0.8800 1.1141 132DOPC H15B 8990 11.731 2.667 8.102 0.1591 0.4576 0.1444 132DOPC H15C 8991 11.616 2.640 7.981 0.6209 2.5898 0.8349 132DOPC C11 8992 11.320 2.627 8.037 -0.2935 0.4278 -0.2946 132DOPC H11A 8993 11.398 2.607 7.960 -1.4557 -0.9756 -1.1426 132DOPC H11B 8994 11.243 2.549 8.024 0.4230 -1.2654 3.9958 132DOPC P 8995 11.127 2.777 8.100 0.0718 -0.1234 -0.1103 132DOPC O13 8996 11.091 2.920 8.135 -0.3358 -0.0505 0.4682 132DOPC O14 8997 11.111 2.679 8.212 -0.3275 0.4083 0.5734 132DOPC O12 8998 11.272 2.762 8.024 0.2053 -0.2872 -0.1950 132DOPC O11 8999 11.031 2.739 7.984 -0.0431 -0.4015 -0.3069 132DOPC C1 9000 11.025 2.823 7.870 0.4211 0.1156 -0.2096 132DOPC HA 9001 11.099 2.905 7.876 1.7645 -1.1452 1.9593 132DOPC HB 9002 10.927 2.874 7.864 1.1112 1.5221 0.1509 132DOPC C2 9003 11.041 2.737 7.741 -0.4431 -0.3407 -0.1583 132DOPC HS 9004 11.053 2.814 7.662 0.3837 1.0188 1.2524 132DOPC O21 9005 10.936 2.645 7.728 -0.1521 -0.0275 0.2263 132DOPC C21 9006 10.817 2.699 7.691 0.2117 0.2186 -0.3683 132DOPC O22 9007 10.802 2.821 7.675 0.6885 -0.5623 -0.1400 132DOPC C22 9008 10.714 2.597 7.693 0.1456 -0.2231 -0.4448 132DOPC H2R 9009 10.704 2.567 7.800 3.3972 0.6354 0.2044 132DOPC H2S 9010 10.749 2.503 7.645 -0.7009 -0.9383 0.3044 132DOPC C3 9011 11.174 2.652 7.734 -0.0406 0.0051 -0.0122 132DOPC HX 9012 11.173 2.555 7.788 1.7576 0.6348 1.2773 132DOPC HY 9013 11.247 2.711 7.795 -1.5520 0.3644 1.5108 132DOPC O31 9014 11.213 2.640 7.595 0.2550 -0.5551 -0.1414 132DOPC C31 9015 11.306 2.719 7.554 -0.8374 0.4093 0.7167 132DOPC O32 9016 11.381 2.788 7.620 0.3629 -0.0155 -0.4040 132DOPC C32 9017 11.322 2.719 7.401 -0.2395 -0.0435 -0.0141 132DOPC H2X 9018 11.368 2.627 7.360 0.0732 0.4948 -0.9090 132DOPC H2Y 9019 11.220 2.713 7.357 -0.1837 0.3048 -0.1971 132DOPC C23 9020 10.581 2.644 7.628 0.3787 0.1043 0.0366 132DOPC H3R 9021 10.593 2.667 7.520 -0.4817 -1.1033 -0.3359 132DOPC H3S 9022 10.539 2.737 7.672 -2.7014 -1.2042 0.1599 132DOPC C24 9023 10.469 2.540 7.626 1.1779 0.0381 0.4040 132DOPC H4R 9024 10.384 2.581 7.567 -0.3283 -4.1584 -0.7904 132DOPC H4S 9025 10.418 2.526 7.724 -1.9141 0.4670 -1.0177 132DOPC C25 9026 10.503 2.401 7.566 0.5188 0.4555 0.2590 132DOPC H5R 9027 10.413 2.336 7.571 0.2998 0.5691 -1.4915 132DOPC H5S 9028 10.576 2.344 7.627 0.0843 0.6898 1.0095 132DOPC C26 9029 10.534 2.400 7.414 0.0636 0.1100 0.5233 132DOPC H6R 9030 10.637 2.440 7.399 0.3543 -1.5498 -2.9062 132DOPC H6S 9031 10.460 2.462 7.360 -0.4998 -0.0571 1.0832 132DOPC C27 9032 10.546 2.257 7.362 0.4390 0.3341 0.2803 132DOPC H7R 9033 10.452 2.197 7.372 1.0097 -1.0637 -2.0032 132DOPC H7S 9034 10.624 2.214 7.429 1.5254 0.7215 -0.7152 132DOPC C28 9035 10.573 2.247 7.210 -0.1713 -0.5419 0.5686 132DOPC H8R 9036 10.661 2.305 7.176 -0.2638 -0.6028 0.2188 132DOPC H8S 9037 10.481 2.285 7.161 0.5278 -0.4447 -0.7158 132DOPC C29 9038 10.607 2.103 7.173 0.1481 -0.1701 -0.3907 132DOPC H9R 9039 10.620 2.028 7.254 0.6783 -0.7480 -0.9964 132DOPC C210 9040 10.615 2.058 7.046 0.6982 0.6850 -0.2374 132DOPC H10R 9041 10.645 1.954 7.031 -1.1818 0.0233 0.2532 132DOPC C211 9042 10.590 2.130 6.922 -0.5941 -0.1308 0.1839 132DOPC H11R 9043 10.554 2.234 6.938 -0.9796 0.0040 -1.3784 132DOPC H11S 9044 10.504 2.089 6.864 -1.8462 1.4475 0.8411 132DOPC C212 9045 10.706 2.136 6.818 -0.3290 0.6359 0.3216 132DOPC H12R 9046 10.652 2.157 6.723 -2.0528 -1.1521 0.8359 132DOPC H12S 9047 10.746 2.034 6.800 0.4316 1.1981 -1.3507 132DOPC C213 9048 10.815 2.230 6.858 -0.3592 0.2828 0.2757 132DOPC H13R 9049 10.879 2.180 6.934 -4.0779 -2.5537 1.8461 132DOPC H13S 9050 10.763 2.317 6.904 -1.6398 0.0368 -0.6422 132DOPC C214 9051 10.898 2.284 6.740 0.7543 -0.4910 0.0643 132DOPC H14R 9052 10.831 2.326 6.662 -0.0790 -1.7559 0.0535 132DOPC H14S 9053 10.932 2.188 6.696 -0.9117 -1.2091 0.2453 132DOPC C215 9054 11.017 2.374 6.781 0.2522 -0.9850 0.2779 132DOPC H15R 9055 11.089 2.373 6.696 0.9006 -0.1332 0.8018 132DOPC H15S 9056 11.071 2.319 6.861 1.8242 -0.5534 -0.4515 132DOPC C216 9057 10.987 2.515 6.807 0.1565 0.4597 -0.2920 132DOPC H16R 9058 10.936 2.508 6.905 0.7581 -1.1785 -0.0693 132DOPC H16S 9059 10.911 2.563 6.742 0.1926 -0.6939 -1.2220 132DOPC C217 9060 11.118 2.597 6.821 -0.4644 -0.8240 -0.8219 132DOPC H17R 9061 11.155 2.632 6.723 0.8320 4.1758 1.1512 132DOPC H17S 9062 11.199 2.532 6.861 -0.1112 -0.9630 -1.7408 132DOPC C218 9063 11.093 2.714 6.923 0.3153 0.3100 0.1340 132DOPC H18R 9064 11.059 2.673 7.020 3.8560 -2.3109 0.4827 132DOPC H18S 9065 11.018 2.784 6.880 -0.7644 0.3464 1.9729 132DOPC H18T 9066 11.192 2.759 6.945 1.4947 -0.5757 -2.8381 132DOPC C33 9067 11.387 2.845 7.340 -0.0250 0.3265 0.1870 132DOPC H3X 9068 11.490 2.856 7.380 0.4717 -0.6925 -0.7336 132DOPC H3Y 9069 11.324 2.930 7.372 -1.0767 0.1019 -1.1871 132DOPC C34 9070 11.396 2.843 7.189 0.3183 0.5882 -0.3914 132DOPC H4X 9071 11.294 2.853 7.147 -0.2846 3.4924 1.4667 132DOPC H4Y 9072 11.452 2.750 7.163 0.3304 -0.7942 3.8237 132DOPC C35 9073 11.484 2.958 7.146 0.5062 -0.3618 0.1915 132DOPC H5X 9074 11.580 2.973 7.201 0.0054 0.1185 0.9663 132DOPC H5Y 9075 11.424 3.048 7.171 -1.8574 -1.5341 -0.9428 132DOPC C36 9076 11.519 2.954 6.999 0.3828 0.1837 0.9918 132DOPC H6X 9077 11.577 3.046 6.973 -0.9500 0.0588 -3.0983 132DOPC H6Y 9078 11.589 2.873 6.971 -0.9198 -0.9128 0.8328 132DOPC C37 9079 11.398 2.940 6.905 -0.0194 -0.5372 0.0011 132DOPC H7X 9080 11.432 2.941 6.800 -1.6016 -0.7525 -0.5321 132DOPC H7Y 9081 11.367 2.836 6.930 0.9784 -0.4931 1.6197 132DOPC C38 9082 11.282 3.034 6.931 0.3315 -0.1540 -0.3465 132DOPC H8X 9083 11.240 2.998 7.027 0.7096 -1.9326 -0.8189 132DOPC H8Y 9084 11.194 3.012 6.867 -0.7532 0.3647 0.9150 132DOPC C39 9085 11.312 3.180 6.937 -0.5372 0.5518 1.2693 132DOPC H9X 9086 11.381 3.207 7.019 -0.5749 -0.2926 1.5886 132DOPC C310 9087 11.257 3.279 6.860 -0.1692 -0.2421 0.1997 132DOPC H10X 9088 11.293 3.383 6.860 -1.1558 0.1477 2.0981 132DOPC C311 9089 11.154 3.244 6.752 -1.2246 -0.3497 0.2085 132DOPC H11X 9090 11.064 3.192 6.791 -2.2072 -2.3113 -4.0317 132DOPC H11Y 9091 11.191 3.163 6.687 -1.8203 -1.2218 0.9374 132DOPC C312 9092 11.103 3.361 6.678 0.8941 0.7548 -0.1667 132DOPC H12X 9093 11.188 3.413 6.630 2.4379 -1.0632 0.4449 132DOPC H12Y 9094 11.051 3.429 6.749 0.7435 -0.0472 0.5051 132DOPC 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133DOPC H15C 9129 8.287 0.444 8.781 0.0721 -1.6866 0.3432 133DOPC C11 9130 8.310 0.476 8.501 -0.5418 0.5126 -0.1987 133DOPC H11A 9131 8.310 0.434 8.398 0.5663 -0.1059 0.0291 133DOPC H11B 9132 8.260 0.397 8.561 1.1132 0.0222 0.6131 133DOPC P 9133 8.241 0.707 8.391 -0.5458 0.1616 0.2943 133DOPC O13 9134 8.389 0.744 8.399 1.0369 -0.2083 0.0185 133DOPC O14 9135 8.141 0.815 8.416 -0.4537 -0.6635 0.1872 133DOPC O12 9136 8.221 0.591 8.497 -0.5408 0.2076 -0.2121 133DOPC O11 9137 8.215 0.648 8.249 -0.4087 0.2584 -0.2355 133DOPC C1 9138 8.086 0.600 8.209 -0.3675 -0.0746 0.3442 133DOPC HA 9139 7.996 0.639 8.260 -1.9205 -3.2890 0.3125 133DOPC HB 9140 8.092 0.490 8.227 3.5926 0.3685 3.1645 133DOPC C2 9141 8.071 0.630 8.050 0.4668 -0.2677 -1.0799 133DOPC HS 9142 7.979 0.583 8.012 1.4409 -2.0257 -1.3722 133DOPC O21 9143 8.178 0.595 7.970 0.1515 -0.9203 -0.2898 133DOPC C21 9144 8.228 0.475 7.976 -0.7645 -0.2348 0.2452 133DOPC O22 9145 8.189 0.378 8.038 -0.4696 -0.0128 0.4847 133DOPC C22 9146 8.340 0.456 7.877 0.8532 -0.1807 0.9653 133DOPC H2R 9147 8.324 0.353 7.839 -1.4490 0.7360 -0.7906 133DOPC H2S 9148 8.440 0.459 7.925 1.7300 1.1421 -0.8240 133DOPC C3 9149 8.050 0.786 8.031 -0.0892 -1.2937 -0.1430 133DOPC HX 9150 8.130 0.838 8.089 1.9415 0.0513 -3.8465 133DOPC HY 9151 7.953 0.800 8.084 -0.8425 -0.8175 -1.5989 133DOPC O31 9152 8.041 0.833 7.894 0.6327 -0.0382 0.1139 133DOPC C31 9153 8.152 0.897 7.851 0.1525 0.1744 -0.6331 133DOPC O32 9154 8.246 0.924 7.924 0.4507 0.0875 0.1090 133DOPC C32 9155 8.146 0.934 7.698 -0.0414 0.3891 -0.1836 133DOPC H2X 9156 8.103 0.851 7.638 -0.5258 1.2685 -1.0863 133DOPC H2Y 9157 8.061 1.005 7.702 -2.0009 -1.8761 1.9706 133DOPC C23 9158 8.337 0.560 7.762 0.1921 -0.6952 0.2161 133DOPC H3R 9159 8.372 0.663 7.787 -0.2762 -0.2378 -0.9517 133DOPC H3S 9160 8.233 0.573 7.725 0.3217 2.0432 0.5500 133DOPC C24 9161 8.429 0.518 7.645 0.5596 -0.4642 0.2969 133DOPC H4R 9162 8.389 0.417 7.623 -0.0814 -0.0773 -0.3987 133DOPC H4S 9163 8.536 0.492 7.658 0.9491 -0.7529 -2.6229 133DOPC C25 9164 8.406 0.603 7.526 0.2244 0.3355 -0.5779 133DOPC H5R 9165 8.452 0.699 7.556 -2.2401 0.2861 4.3691 133DOPC H5S 9166 8.299 0.625 7.508 -0.3872 0.5120 2.6576 133DOPC C26 9167 8.463 0.559 7.385 -0.4257 -0.1020 -0.0167 133DOPC H6R 9168 8.457 0.448 7.390 -0.8277 -0.0436 1.0331 133DOPC H6S 9169 8.574 0.562 7.376 -0.5481 1.1032 -1.3152 133DOPC C27 9170 8.392 0.617 7.262 0.0831 0.0199 0.1933 133DOPC H7R 9171 8.372 0.726 7.272 -1.0657 -0.2962 1.6456 133DOPC H7S 9172 8.292 0.568 7.269 0.5415 -0.8205 1.0042 133DOPC C28 9173 8.461 0.568 7.130 0.5093 0.0291 -0.1145 133DOPC H8R 9174 8.398 0.588 7.040 0.7621 1.4185 -0.0002 133DOPC H8S 9175 8.477 0.460 7.148 1.8874 0.4108 1.1233 133DOPC C29 9176 8.592 0.640 7.112 -0.2593 -0.0441 0.2769 133DOPC H9R 9177 8.588 0.747 7.135 -0.6422 0.6497 -2.6228 133DOPC C210 9178 8.708 0.590 7.076 -0.0801 0.1829 0.5653 133DOPC H10R 9179 8.796 0.655 7.072 0.9508 -1.2097 -0.7910 133DOPC C211 9180 8.727 0.448 7.027 0.3712 -0.0644 -0.7591 133DOPC H11R 9181 8.629 0.412 6.987 -0.0500 -0.3289 0.4609 133DOPC H11S 9182 8.767 0.389 7.112 -0.2861 -2.3239 -1.9187 133DOPC C212 9183 8.831 0.428 6.917 -0.1756 0.5156 -0.3638 133DOPC H12R 9184 8.918 0.496 6.933 -0.5013 1.0115 -0.6678 133DOPC H12S 9185 8.784 0.445 6.817 -1.9203 -0.6511 0.2105 133DOPC C213 9186 8.885 0.282 6.899 -0.3422 0.2190 -0.5507 133DOPC H13R 9187 8.793 0.220 6.911 -1.3237 1.6542 -0.5053 133DOPC H13S 9188 8.959 0.261 6.980 0.4242 0.8567 -1.0805 133DOPC C214 9189 8.957 0.268 6.769 0.2070 0.1952 -0.4918 133DOPC H14R 9190 9.031 0.349 6.748 1.0713 -1.0137 -2.3294 133DOPC H14S 9191 8.892 0.267 6.679 -0.3773 -0.0220 -0.0766 133DOPC C215 9192 9.039 0.139 6.763 0.4739 0.2255 -0.0200 133DOPC H15R 9193 8.968 0.061 6.798 0.7910 -0.4062 -0.7594 133DOPC H15S 9194 9.124 0.133 6.834 0.4528 -0.9515 -0.0702 133DOPC C216 9195 9.077 0.098 6.618 -0.4825 -0.1515 -0.1923 133DOPC H16R 9196 9.130 0.184 6.572 0.3739 -0.6355 -0.1404 133DOPC H16S 9197 8.988 0.088 6.552 -2.0056 1.8369 1.4330 133DOPC C217 9198 9.167 11.871 6.612 0.5300 0.6453 0.2224 133DOPC H17R 9199 9.254 11.889 6.679 0.0623 -0.1662 1.0802 133DOPC H17S 9200 9.207 11.868 6.509 0.7986 -3.3429 0.3170 133DOPC C218 9201 9.100 11.746 6.647 -0.0092 0.3325 0.3733 133DOPC H18R 9202 9.154 11.658 6.606 1.7351 1.2171 0.7051 133DOPC H18S 9203 8.999 11.742 6.601 -0.5643 -2.2272 1.6446 133DOPC H18T 9204 9.083 11.732 6.756 -2.0489 1.1495 0.2160 133DOPC C33 9205 8.268 0.993 7.631 -0.4377 -0.4691 0.1575 133DOPC H3X 9206 8.352 0.921 7.642 -0.8276 -0.6629 2.0981 133DOPC H3Y 9207 8.292 1.085 7.688 0.9084 -0.0859 -0.9750 133DOPC C34 9208 8.271 1.012 7.477 -0.2630 0.2432 0.0248 133DOPC H4X 9209 8.205 1.100 7.459 1.3940 1.5602 0.0969 133DOPC H4Y 9210 8.214 0.927 7.435 1.4791 -1.3564 0.7678 133DOPC C35 9211 8.406 1.034 7.423 -0.1878 -0.3056 0.1832 133DOPC H5X 9212 8.471 0.945 7.438 -0.3443 -0.7198 -1.4276 133DOPC H5Y 9213 8.454 1.116 7.481 -1.8215 -0.8839 2.5342 133DOPC C36 9214 8.406 1.074 7.277 0.0134 -0.0821 0.6041 133DOPC H6X 9215 8.363 0.988 7.220 -1.0061 -0.8190 2.4049 133DOPC H6Y 9216 8.327 1.152 7.271 1.2824 1.2616 0.8399 133DOPC C37 9217 8.549 1.107 7.229 0.2205 -1.0196 -0.2080 133DOPC H7X 9218 8.581 1.191 7.296 0.8600 -0.7278 -0.8644 133DOPC H7Y 9219 8.612 1.017 7.246 1.8834 -0.7893 -4.1087 133DOPC C38 9220 8.556 1.140 7.080 0.0900 0.1032 0.1638 133DOPC H8X 9221 8.491 1.224 7.049 2.3587 1.8185 -0.1665 133DOPC H8Y 9222 8.528 1.047 7.025 1.1471 0.3417 -0.7965 133DOPC C39 9223 8.696 1.172 7.048 0.1930 -0.2742 -0.6792 133DOPC H9X 9224 8.762 1.104 7.104 -1.8936 -0.5323 1.6631 133DOPC C310 9225 8.738 1.256 6.956 -0.2188 0.0447 0.2722 133DOPC H10X 9226 8.847 1.262 6.937 -0.3678 0.0638 -0.6405 133DOPC C311 9227 8.650 1.348 6.871 0.3290 -1.2988 0.5269 133DOPC H11X 9228 8.667 1.445 6.923 0.3406 -0.2521 -1.3101 133DOPC H11Y 9229 8.540 1.331 6.879 -0.1406 1.6871 2.2422 133DOPC C312 9230 8.696 1.368 6.726 -0.0379 -0.0493 0.1486 133DOPC H12X 9231 8.806 1.387 6.716 0.3591 -1.5128 1.4014 133DOPC H12Y 9232 8.668 1.469 6.689 2.9718 0.9991 0.3920 133DOPC C313 9233 8.651 1.246 6.641 -0.1360 0.2402 -0.1938 133DOPC H13X 9234 8.705 1.165 6.693 -0.4509 0.0869 -0.1021 133DOPC H13Y 9235 8.541 1.230 6.647 0.1418 -1.9613 -0.1730 133DOPC C314 9236 8.701 1.266 6.501 -0.0995 0.5896 -0.4015 133DOPC H14X 9237 8.810 1.288 6.502 -0.1614 0.9054 -0.5940 133DOPC H14Y 9238 8.689 1.175 6.438 0.3716 0.9738 -1.0625 133DOPC C315 9239 8.628 1.373 6.424 0.0021 0.4239 0.0679 133DOPC H15X 9240 8.667 1.474 6.449 4.4999 -1.0504 -0.0900 133DOPC H15Y 9241 8.518 1.362 6.436 -0.1714 2.9352 1.3544 133DOPC C316 9242 8.669 1.361 6.274 0.1216 -0.7320 -0.5042 133DOPC H16X 9243 8.776 1.337 6.257 0.0525 -0.6732 -1.0498 133DOPC H16Y 9244 8.604 1.277 6.244 -0.3108 0.0571 -1.8506 133DOPC C317 9245 8.620 1.474 6.183 -0.7371 0.1445 0.1541 133DOPC H17X 9246 8.509 1.474 6.184 -0.8101 2.8064 1.8202 133DOPC H17Y 9247 8.649 1.578 6.210 3.0200 -1.0821 1.4524 133DOPC C318 9248 8.668 1.455 6.032 0.2813 0.4548 -0.3329 133DOPC H18X 9249 8.604 1.515 5.963 0.3300 -2.0465 -2.7242 133DOPC H18Y 9250 8.764 1.505 6.008 -0.3922 2.1292 0.2769 133DOPC H18Z 9251 8.654 1.354 5.989 -2.3515 -0.0490 1.4674 134DOPC N 9252 1.566 5.996 8.585 0.2880 0.0363 -0.0378 134DOPC C12 9253 1.564 5.862 8.653 0.9435 0.1951 0.5402 134DOPC H12A 9254 1.464 5.820 8.656 0.0176 2.0952 -1.1190 134DOPC H12B 9255 1.586 5.882 8.757 0.6031 1.9969 0.2974 134DOPC C13 9256 1.483 5.992 8.459 0.3162 -0.6893 -0.2301 134DOPC H13A 9257 1.506 6.086 8.411 -0.5108 0.6039 1.7637 134DOPC H13B 9258 1.500 5.903 8.400 1.8180 -0.4057 -0.2624 134DOPC H13C 9259 1.377 6.001 8.479 -0.2403 -0.3226 -2.8626 134DOPC C14 9260 1.703 6.048 8.559 0.1319 0.6496 1.2793 134DOPC H14A 9261 1.776 6.020 8.634 2.8278 1.3742 -0.8840 134DOPC H14B 9262 1.746 5.992 8.477 -1.0724 1.7842 -0.1736 134DOPC H14C 9263 1.707 6.153 8.532 -0.4670 0.5874 0.9265 134DOPC C15 9264 1.512 6.104 8.681 -0.3292 0.3712 0.2850 134DOPC H15A 9265 1.517 6.195 8.623 0.7905 -1.0030 -1.9418 134DOPC H15B 9266 1.583 6.111 8.762 0.0666 -1.0982 0.0845 134DOPC H15C 9267 1.414 6.080 8.720 0.8167 -0.3643 2.9006 134DOPC C11 9268 1.665 5.749 8.600 -0.0869 -0.2420 0.1614 134DOPC H11A 9269 1.766 5.788 8.625 0.8467 -3.2217 1.5354 134DOPC H11B 9270 1.657 5.663 8.671 -1.9843 0.2443 0.5911 134DOPC P 9271 1.524 5.607 8.437 -0.3075 0.0292 0.0527 134DOPC O13 9272 1.402 5.660 8.502 -0.0564 0.3469 0.3791 134DOPC O14 9273 1.557 5.467 8.470 -0.8576 -0.0839 0.2127 134DOPC O12 9274 1.640 5.717 8.468 0.2346 0.2736 0.2128 134DOPC O11 9275 1.506 5.606 8.284 0.1409 -0.3134 0.0923 134DOPC C1 9276 1.607 5.642 8.188 0.1069 0.2121 -0.0205 134DOPC HA 9277 1.601 5.585 8.093 0.6606 1.5842 -0.9093 134DOPC HB 9278 1.708 5.610 8.221 0.7868 0.2544 -1.9512 134DOPC C2 9279 1.610 5.793 8.151 0.6372 0.3328 -0.6837 134DOPC HS 9280 1.591 5.850 8.244 1.1961 1.0457 -0.9910 134DOPC O21 9281 1.492 5.812 8.057 0.8008 0.2879 0.1628 134DOPC C21 9282 1.452 5.939 8.032 -0.7581 -0.5568 0.5545 134DOPC O22 9283 1.512 6.033 8.082 -0.4227 0.0191 0.3072 134DOPC C22 9284 1.331 5.953 7.945 0.0426 0.7952 -0.2857 134DOPC H2R 9285 1.357 6.016 7.857 0.5799 0.7872 -0.1393 134DOPC H2S 9286 1.271 6.019 8.011 0.9585 1.4076 -0.0315 134DOPC C3 9287 1.742 5.843 8.097 -0.3399 -0.5065 0.9019 134DOPC HX 9288 1.819 5.814 8.172 1.5628 -0.2720 -0.8783 134DOPC HY 9289 1.744 5.954 8.095 2.1755 -0.4644 -1.8695 134DOPC O31 9290 1.774 5.797 7.960 0.4350 1.3186 0.4837 134DOPC C31 9291 1.828 5.674 7.930 0.2008 -0.9756 -0.0647 134DOPC O32 9292 1.860 5.593 8.013 -0.2574 -0.1117 -0.0041 134DOPC C32 9293 1.838 5.658 7.781 0.0376 -0.4611 -0.4715 134DOPC H2X 9294 1.752 5.707 7.732 -0.0172 -1.4599 -1.4245 134DOPC H2Y 9295 1.935 5.703 7.750 -0.8956 -0.4014 -3.7326 134DOPC C23 9296 1.245 5.830 7.897 0.3012 -0.1727 0.0664 134DOPC H3R 9297 1.194 5.784 7.984 -2.1374 2.1951 0.0078 134DOPC H3S 9298 1.313 5.754 7.852 0.1749 1.3240 -2.9740 134DOPC C24 9299 1.124 5.875 7.814 0.1479 -0.4760 0.2227 134DOPC H4R 9300 1.071 5.802 7.750 2.2341 -0.7467 -1.3232 134DOPC H4S 9301 1.163 5.957 7.750 0.6998 0.8197 2.1626 134DOPC C25 9302 1.017 5.929 7.910 0.1340 0.5068 0.0596 134DOPC H5R 9303 1.066 6.008 7.970 0.4233 1.8034 -1.8191 134DOPC H5S 9304 0.972 5.848 7.972 -2.1365 2.2056 0.7916 134DOPC C26 9305 0.902 5.985 7.834 0.1962 0.0683 -0.1216 134DOPC H6R 9306 0.847 5.908 7.776 1.7177 -1.4525 0.3557 134DOPC H6S 9307 0.928 6.066 7.764 -1.9699 1.1151 0.1939 134DOPC C27 9308 0.797 6.053 7.926 0.3955 0.2074 -0.6131 134DOPC H7R 9309 0.854 6.130 7.983 -2.0137 0.1946 2.0927 134DOPC H7S 9310 0.751 5.984 8.000 -1.1391 -0.2487 -1.9659 134DOPC C28 9311 0.686 6.117 7.840 -0.6949 -0.8180 -0.3523 134DOPC H8R 9312 0.734 6.184 7.765 0.0827 -0.3019 0.5765 134DOPC H8S 9313 0.611 6.178 7.895 0.7136 1.3219 -0.7175 134DOPC C29 9314 0.596 6.016 7.772 -0.3548 -0.2195 -0.4104 134DOPC H9R 9315 0.522 5.983 7.847 -2.2512 2.0712 -1.1679 134DOPC C210 9316 0.571 5.985 7.644 -0.2715 -0.1490 0.4293 134DOPC H10R 9317 0.498 5.905 7.622 -1.2848 0.6623 0.7423 134DOPC C211 9318 0.655 6.045 7.527 -0.3430 0.4690 0.4778 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1.735 5.232 7.711 -0.6027 -2.7784 -0.7917 134DOPC H6Y 9354 1.613 5.283 7.593 -1.3055 -2.3169 0.4305 134DOPC C37 9355 1.745 5.128 7.524 0.2845 -0.4405 0.2567 134DOPC H7X 9356 1.708 5.135 7.420 1.2435 -2.0477 -0.2309 134DOPC H7Y 9357 1.852 5.103 7.539 0.6235 2.0497 2.7779 134DOPC C38 9358 1.677 5.004 7.578 -0.2158 -0.2996 -0.4245 134DOPC H8X 9359 1.728 4.962 7.667 0.9098 1.0622 -0.3911 134DOPC H8Y 9360 1.700 4.931 7.497 0.0430 2.2900 -2.8638 134DOPC C39 9361 1.530 5.017 7.597 0.1997 -0.2441 0.1755 134DOPC H9X 9362 1.495 5.087 7.674 -0.6860 -0.7272 0.2213 134DOPC C310 9363 1.434 4.930 7.547 0.2570 -0.5002 0.4409 134DOPC H10X 9364 1.331 4.956 7.575 -0.4268 -0.7852 -1.6815 134DOPC C311 9365 1.455 4.812 7.453 -0.2588 0.0988 -0.2539 134DOPC H11X 9366 1.393 4.723 7.477 -0.1054 0.3525 1.1965 134DOPC H11Y 9367 1.558 4.771 7.453 0.7199 2.3522 -0.7300 134DOPC C312 9368 1.429 4.849 7.306 0.1908 -0.2736 -0.1534 134DOPC H12X 9369 1.520 4.898 7.264 0.6051 -1.2553 -0.4399 134DOPC H12Y 9370 1.355 4.930 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2.0375 -0.0546 0.2373 134DOPC H18Y 9388 1.101 4.637 6.753 3.7160 3.1137 -0.3420 134DOPC H18Z 9389 1.144 4.482 6.678 0.2454 0.5790 -0.4008 135DOPC N 9390 1.842 6.652 8.555 0.1676 0.5592 -0.1186 135DOPC C12 9391 1.807 6.517 8.497 0.2706 -0.1275 -0.4453 135DOPC H12A 9392 1.887 6.488 8.431 1.1724 1.0362 0.0785 135DOPC H12B 9393 1.712 6.527 8.446 -3.0864 0.2715 5.0276 135DOPC C13 9394 1.873 6.759 8.456 0.4635 0.1933 0.2209 135DOPC H13A 9395 1.788 6.786 8.395 0.8959 1.3456 0.1150 135DOPC H13B 9396 1.915 6.851 8.492 0.6933 -0.4643 1.6913 135DOPC H13C 9397 1.953 6.730 8.390 0.9268 0.8788 0.4733 135DOPC C14 9398 1.956 6.649 8.640 0.0337 -0.0871 0.4488 135DOPC H14A 9399 2.044 6.634 8.579 -0.0342 -1.6905 0.7054 135DOPC H14B 9400 1.969 6.738 8.700 0.9060 -0.2159 0.4678 135DOPC H14C 9401 1.954 6.565 8.708 0.5720 0.3591 1.0333 135DOPC C15 9402 1.730 6.698 8.647 0.3735 0.4790 -0.2886 135DOPC H15A 9403 1.759 6.780 8.711 1.1310 -0.5392 0.7242 135DOPC H15B 9404 1.690 6.622 8.714 -0.0204 0.7062 -0.2612 135DOPC H15C 9405 1.649 6.730 8.583 0.3733 1.7322 0.3086 135DOPC C11 9406 1.791 6.401 8.598 -0.2734 0.7561 -0.6561 135DOPC H11A 9407 1.708 6.437 8.663 -0.1281 0.8980 -0.5481 135DOPC H11B 9408 1.746 6.313 8.549 0.0655 1.8342 -3.0580 135DOPC P 9409 2.029 6.291 8.597 0.1731 0.4263 0.6063 135DOPC O13 9410 1.989 6.151 8.572 0.5689 -0.8272 -0.1325 135DOPC O14 9411 2.148 6.326 8.673 0.0704 0.0309 0.2149 135DOPC O12 9412 1.913 6.377 8.671 0.0779 -0.2156 0.0073 135DOPC O11 9413 2.040 6.372 8.460 0.2883 -0.1804 0.1344 135DOPC C1 9414 2.168 6.357 8.391 0.1387 -0.6032 -0.4153 135DOPC HA 9415 2.200 6.251 8.382 1.0368 -0.2724 -1.2073 135DOPC HB 9416 2.247 6.415 8.444 1.4601 -1.7905 -1.0385 135DOPC C2 9417 2.160 6.415 8.253 -0.0826 0.1832 -0.0959 135DOPC HS 9418 2.108 6.513 8.260 -1.4211 -0.5826 1.1817 135DOPC O21 9419 2.078 6.323 8.175 0.5940 -0.1211 -0.0324 135DOPC C21 9420 1.952 6.361 8.150 0.1600 0.3892 0.2458 135DOPC O22 9421 1.906 6.471 8.180 0.6323 0.3638 -0.0473 135DOPC C22 9422 1.870 6.252 8.087 -0.1525 0.4230 0.2604 135DOPC H2R 9423 1.760 6.268 8.099 0.1402 0.7113 3.6310 135DOPC H2S 9424 1.898 6.155 8.133 0.3671 0.8820 0.9348 135DOPC C3 9425 2.304 6.436 8.201 -0.4309 0.5884 0.1027 135DOPC HX 9426 2.365 6.351 8.239 -0.8915 0.1004 -0.2417 135DOPC HY 9427 2.341 6.530 8.248 0.8447 0.0344 0.2346 135DOPC O31 9428 2.303 6.448 8.057 -0.5123 -0.0462 0.5846 135DOPC C31 9429 2.256 6.569 8.001 0.5220 0.6563 0.5306 135DOPC O32 9430 2.218 6.661 8.069 -0.1570 0.3911 -0.0053 135DOPC C32 9431 2.252 6.546 7.843 -0.4059 0.6714 -0.1497 135DOPC H2X 9432 2.326 6.465 7.822 -1.0733 0.1349 -0.4674 135DOPC H2Y 9433 2.148 6.513 7.819 -1.1119 2.3112 0.5576 135DOPC C23 9434 1.891 6.249 7.927 -0.1210 -0.5504 -0.0734 135DOPC H3R 9435 1.997 6.216 7.916 -0.0268 -0.2886 0.0406 135DOPC H3S 9436 1.881 6.355 7.898 2.3277 -0.8700 -2.5966 135DOPC C24 9437 1.781 6.161 7.860 0.2541 -0.4765 -0.2409 135DOPC H4R 9438 1.688 6.194 7.911 0.5447 -0.0771 0.0418 135DOPC H4S 9439 1.798 6.054 7.882 0.5207 -0.9248 -2.3690 135DOPC C25 9440 1.760 6.167 7.704 -0.3310 -0.1123 0.3131 135DOPC H5R 9441 1.857 6.191 7.654 -0.8243 -0.4191 -0.8044 135DOPC H5S 9442 1.691 6.251 7.684 -0.6642 -0.4930 -0.1472 135DOPC C26 9443 1.701 6.040 7.642 -0.1599 -0.4615 -0.1780 135DOPC H6R 9444 1.604 6.024 7.695 1.1340 -1.9522 1.9146 135DOPC H6S 9445 1.758 5.947 7.666 0.0601 -0.5341 -0.9613 135DOPC C27 9446 1.693 6.056 7.494 -0.0046 0.2718 -0.4379 135DOPC H7R 9447 1.794 6.082 7.456 -0.3349 2.2831 -0.0679 135DOPC H7S 9448 1.629 6.144 7.472 -1.0087 -0.0677 0.9310 135DOPC C28 9449 1.648 5.926 7.419 -0.2127 -0.1518 -0.1614 135DOPC H8R 9450 1.548 5.895 7.456 -1.2628 1.0090 -1.8653 135DOPC H8S 9451 1.718 5.845 7.448 0.8116 0.1721 -1.6153 135DOPC C29 9452 1.649 5.952 7.272 -0.1563 0.4644 -0.0700 135DOPC H9R 9453 1.566 6.017 7.239 0.1607 0.5249 -0.7737 135DOPC C210 9454 1.727 5.888 7.186 0.2663 0.5280 -0.3512 135DOPC H10R 9455 1.731 5.900 7.076 0.7399 0.0753 -0.3894 135DOPC C211 9456 1.829 5.780 7.235 -0.5052 0.1727 0.1592 135DOPC H11R 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5.239 7.231 0.1457 -0.1023 0.2277 135DOPC H17R 9475 1.456 5.261 7.340 -0.9161 -0.4343 0.4105 135DOPC H17S 9476 1.491 5.138 7.226 -2.2356 -1.1797 -1.0137 135DOPC C218 9477 1.301 5.225 7.193 0.1342 0.5552 0.0806 135DOPC H18R 9478 1.248 5.172 7.276 -0.4785 0.1747 -0.5380 135DOPC H18S 9479 1.294 5.177 7.093 2.3142 2.6400 -1.1594 135DOPC H18T 9480 1.265 5.330 7.192 -0.2511 0.4311 0.4254 135DOPC C33 9481 2.288 6.679 7.777 -0.0766 0.3073 0.3936 135DOPC H3X 9482 2.390 6.696 7.818 0.4787 -2.7902 0.5566 135DOPC H3Y 9483 2.217 6.761 7.799 -0.5394 0.0299 -0.0507 135DOPC C34 9484 2.303 6.659 7.627 0.2826 0.0337 0.5104 135DOPC H4X 9485 2.342 6.557 7.606 0.8685 0.5296 -0.8725 135DOPC H4Y 9486 2.371 6.736 7.586 1.1668 -0.7640 0.4430 135DOPC C35 9487 2.174 6.662 7.543 -0.6064 0.3216 -0.4084 135DOPC H5X 9488 2.126 6.759 7.568 3.3119 2.0418 1.1687 135DOPC H5Y 9489 2.104 6.585 7.583 1.3367 -1.5988 -0.5018 135DOPC C36 9490 2.200 6.649 7.391 0.0805 0.8761 -0.3613 135DOPC H6X 9491 2.099 6.655 7.343 -0.0557 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0.8742 135DOPC C313 9509 2.477 6.872 6.962 0.2323 0.2830 0.4183 135DOPC H13X 9510 2.519 6.853 7.063 1.6161 -1.0971 -0.3598 135DOPC H13Y 9511 2.562 6.856 6.892 1.2573 0.9789 1.4661 135DOPC C314 9512 2.428 7.008 6.932 0.0071 0.2583 -0.0017 135DOPC H14X 9513 2.352 7.041 7.007 -2.0355 2.8337 -2.9589 135DOPC H14Y 9514 2.515 7.077 6.934 0.2811 0.0467 -2.1515 135DOPC C315 9515 2.344 7.028 6.806 -0.1909 -0.2186 -0.1621 135DOPC H15X 9516 2.251 6.969 6.814 -1.5494 1.9820 1.2146 135DOPC H15Y 9517 2.395 6.971 6.725 1.2552 0.5877 0.1377 135DOPC C316 9518 2.317 7.175 6.774 1.0652 -0.3897 0.0195 135DOPC H16X 9519 2.248 7.232 6.840 1.1893 1.9477 -1.7403 135DOPC H16Y 9520 2.415 7.224 6.754 -0.5745 2.4504 -1.8712 135DOPC C317 9521 2.237 7.187 6.637 -0.6926 -0.5733 0.3460 135DOPC H17X 9522 2.259 7.100 6.571 -1.4616 -1.0015 0.6428 135DOPC H17Y 9523 2.131 7.184 6.667 0.2415 0.0717 4.2470 135DOPC C318 9524 2.257 7.322 6.571 0.4187 -0.1014 0.7104 135DOPC H18X 9525 2.364 7.336 6.542 0.2519 -0.8934 -0.3781 135DOPC H18Y 9526 2.199 7.339 6.478 0.8687 -0.2591 0.3957 135DOPC H18Z 9527 2.231 7.401 6.645 1.5023 -0.1265 1.1307 136DOPC N 9528 9.783 4.832 8.505 0.5891 0.3714 0.1518 136DOPC C12 9529 9.923 4.833 8.447 -0.2202 0.1957 0.6806 136DOPC H12A 9530 9.926 4.739 8.396 -0.7311 0.8257 -0.5431 136DOPC H12B 9531 10.000 4.839 8.523 1.3125 0.1928 -0.8170 136DOPC C13 9532 9.748 4.698 8.560 0.2224 0.2017 0.1239 136DOPC H13A 9533 9.657 4.696 8.619 0.4035 -1.2755 0.3968 136DOPC H13B 9534 9.728 4.624 8.484 2.6552 0.6543 -1.0307 136DOPC H13C 9535 9.830 4.656 8.616 -0.1061 0.7210 1.0217 136DOPC C14 9536 9.677 4.857 8.400 -0.6769 -0.1380 0.2784 136DOPC H14A 9537 9.701 4.947 8.345 -1.1449 0.3334 0.8353 136DOPC H14B 9538 9.666 4.769 8.338 -0.2901 -0.7397 1.0564 136DOPC H14C 9539 9.588 4.886 8.453 0.4611 0.0043 2.1793 136DOPC C15 9540 9.756 4.933 8.614 -0.0062 0.1512 -0.0755 136DOPC H15A 9541 9.822 4.935 8.700 1.2522 1.1015 -1.0155 136DOPC H15B 9542 9.655 4.920 8.649 -0.2373 -0.1323 -0.8183 136DOPC H15C 9543 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8.036 0.3718 -0.0281 -0.5139 136DOPC H2R 9561 10.280 4.804 8.137 -1.7337 -0.1199 0.1842 136DOPC H2S 9562 10.339 4.868 7.982 1.2354 -0.8776 0.4298 136DOPC C3 9563 10.164 5.262 8.022 -0.2969 0.7020 0.3154 136DOPC HX 9564 10.269 5.275 7.990 -0.5212 1.9531 0.0649 136DOPC HY 9565 10.130 5.365 8.048 0.2330 0.5002 1.9464 136DOPC O31 9566 10.098 5.208 7.907 -0.1703 0.0888 0.4808 136DOPC C31 9567 9.969 5.230 7.895 0.4456 1.0320 -0.6149 136DOPC O32 9568 9.900 5.280 7.982 0.8083 -0.4569 0.0042 136DOPC C32 9569 9.912 5.170 7.769 -1.5182 -0.2873 0.3562 136DOPC H2X 9570 9.947 5.066 7.754 -2.8274 -0.4919 -1.6326 136DOPC H2Y 9571 9.802 5.162 7.783 -1.3839 -1.2757 0.8957 136DOPC C23 9572 10.175 4.726 7.956 0.5475 0.8877 0.1235 136DOPC H3R 9573 10.130 4.759 7.860 0.6052 1.6506 0.3547 136DOPC H3S 9574 10.094 4.683 8.019 -1.7687 0.9813 -2.6055 136DOPC C24 9575 10.275 4.609 7.926 0.4750 0.2087 -0.4124 136DOPC H4R 9576 10.228 4.509 7.911 1.0093 -0.5348 2.2149 136DOPC H4S 9577 10.337 4.601 8.018 0.3035 2.3169 -0.0654 136DOPC C25 9578 10.367 4.639 7.807 0.3573 0.1501 -0.5591 136DOPC H5R 9579 10.436 4.724 7.826 -0.6317 0.9686 -0.5720 136DOPC H5S 9580 10.307 4.683 7.725 0.7479 2.0301 0.1164 136DOPC C26 9581 10.439 4.510 7.760 0.3343 0.3745 -0.1273 136DOPC H6R 9582 10.481 4.453 7.846 -0.2728 2.0215 1.3085 136DOPC H6S 9583 10.530 4.552 7.712 0.4908 1.1498 0.8351 136DOPC C27 9584 10.362 4.430 7.655 0.6482 -0.0057 0.5635 136DOPC H7R 9585 10.302 4.507 7.602 -0.4930 -0.9833 0.3963 136DOPC H7S 9586 10.293 4.372 7.720 0.1477 -1.0113 -0.8184 136DOPC C28 9587 10.454 4.355 7.560 0.5917 -0.0662 0.3673 136DOPC H8R 9588 10.397 4.263 7.536 -1.0683 0.4716 2.0250 136DOPC H8S 9589 10.540 4.316 7.619 -0.1307 -2.5287 -0.1245 136DOPC C29 9590 10.490 4.434 7.434 -1.0381 -0.2702 0.0143 136DOPC H9R 9591 10.572 4.505 7.454 -0.4556 -1.2195 1.1660 136DOPC C210 9592 10.445 4.407 7.314 -0.5941 0.0062 -0.4481 136DOPC H10R 9593 10.473 4.479 7.236 -0.2109 1.0584 0.6437 136DOPC C211 9594 10.349 4.309 7.272 -0.0101 -0.1134 0.2519 136DOPC H11R 9595 10.304 4.241 7.347 1.0020 -0.6773 0.3716 136DOPC H11S 9596 10.391 4.238 7.198 -1.6182 -1.4921 0.5948 136DOPC C212 9597 10.223 4.377 7.216 -0.4109 -0.2465 -0.0143 136DOPC H12R 9598 10.253 4.456 7.144 -2.4251 0.7775 0.2016 136DOPC H12S 9599 10.168 4.416 7.304 1.0234 -1.6893 1.6060 136DOPC C213 9600 10.133 4.271 7.138 0.0065 -0.4341 -0.7686 136DOPC H13R 9601 10.095 4.199 7.214 -0.5352 1.3170 0.6779 136DOPC H13S 9602 10.202 4.217 7.070 0.5818 1.1918 -1.4999 136DOPC C214 9603 10.016 4.341 7.056 -0.1033 -0.0878 -0.5248 136DOPC H14R 9604 10.054 4.427 6.998 -1.9504 2.1604 1.4127 136DOPC H14S 9605 9.949 4.393 7.128 1.4076 0.2013 0.7114 136DOPC C215 9606 9.948 4.247 6.952 0.3424 0.2101 0.2568 136DOPC H15R 9607 9.860 4.296 6.905 -1.1922 0.4770 3.1159 136DOPC H15S 9608 9.916 4.157 7.009 1.9082 -1.5447 -1.4731 136DOPC C216 9609 10.052 4.213 6.842 -0.2852 0.8623 0.3147 136DOPC H16R 9610 10.134 4.154 6.890 -0.3016 1.1293 0.6746 136DOPC H16S 9611 10.103 4.305 6.805 -1.9000 1.5313 -0.3462 136DOPC C217 9612 9.987 4.138 6.732 -0.4658 -0.5179 -0.0168 136DOPC H17R 9613 9.916 4.211 6.686 -0.1810 -0.0000 0.3481 136DOPC H17S 9614 9.916 4.063 6.774 -1.3359 0.0958 -0.3560 136DOPC C218 9615 10.068 4.088 6.617 -0.2657 -0.1718 0.4077 136DOPC H18R 9616 10.012 4.033 6.538 -0.4428 1.2897 -0.5227 136DOPC H18S 9617 10.156 4.027 6.649 0.6189 -0.1690 -1.8626 136DOPC H18T 9618 10.112 4.173 6.561 -0.0414 -1.1303 -0.9027 136DOPC C33 9619 9.930 5.260 7.643 -1.7504 -0.1289 0.9824 136DOPC H3X 9620 9.877 5.357 7.636 0.7137 1.3297 1.2865 136DOPC H3Y 9621 9.902 5.189 7.561 1.7118 -0.1555 -0.3468 136DOPC C34 9622 10.072 5.293 7.595 0.1452 0.1309 -0.6244 136DOPC H4X 9623 10.140 5.205 7.604 1.6481 1.2912 -0.0757 136DOPC H4Y 9624 10.119 5.373 7.657 -0.8688 0.7866 -0.6782 136DOPC C35 9625 10.087 5.345 7.456 0.8039 -0.5539 0.0800 136DOPC H5X 9626 10.047 5.278 7.377 -1.8262 0.6739 0.2798 136DOPC H5Y 9627 10.196 5.355 7.436 0.8328 -0.2957 0.3581 136DOPC C36 9628 10.041 5.497 7.444 0.2202 -0.4720 0.0316 136DOPC H6X 9629 9.932 5.513 7.459 -0.1190 -1.7225 -0.8710 136DOPC H6Y 9630 10.102 5.546 7.522 1.2074 0.7140 -1.4153 136DOPC C37 9631 10.088 5.553 7.313 -0.2455 0.5941 0.2593 136DOPC H7X 9632 10.190 5.514 7.290 -0.7503 -0.4936 -0.2320 136DOPC H7Y 9633 10.021 5.510 7.236 -0.2108 1.6361 -0.3687 136DOPC C38 9634 10.079 5.707 7.306 -0.0836 0.1669 0.1273 136DOPC H8X 9635 10.137 5.744 7.392 0.3483 0.4108 -0.2640 136DOPC H8Y 9636 9.972 5.725 7.330 -0.4832 -1.9137 0.1453 136DOPC C39 9637 10.133 5.767 7.180 0.4262 0.5313 0.3068 136DOPC H9X 9638 10.241 5.752 7.162 0.8735 0.8751 2.3931 136DOPC C310 9639 10.057 5.826 7.082 0.5486 -0.3587 0.0655 136DOPC H10X 9640 10.107 5.861 6.991 1.6828 -0.3852 0.6508 136DOPC C311 9641 9.906 5.862 7.092 0.6435 -0.0915 -0.5909 136DOPC H11X 9642 9.897 5.973 7.087 0.8534 -0.1144 -1.9259 136DOPC H11Y 9643 9.853 5.829 7.184 -0.6346 3.4049 0.1140 136DOPC C312 9644 9.828 5.814 6.969 0.1643 0.4643 -0.0486 136DOPC H12X 9645 9.821 5.704 6.980 -1.4783 0.5333 -0.1353 136DOPC H12Y 9646 9.878 5.837 6.873 1.1650 0.5017 0.4693 136DOPC C313 9647 9.681 5.876 6.969 -0.3222 0.7884 0.4718 136DOPC H13X 9648 9.633 5.840 6.875 0.7533 1.9808 -0.5668 136DOPC H13Y 9649 9.632 5.831 7.058 -0.6053 1.3995 0.6315 136DOPC C314 9650 9.684 6.031 6.959 0.6407 0.5893 0.4181 136DOPC H14X 9651 9.691 6.077 7.060 0.7457 -0.8225 1.0719 136DOPC H14Y 9652 9.769 6.059 6.893 -1.1722 1.2058 -1.7906 136DOPC C315 9653 9.548 6.076 6.892 -0.3135 0.0859 1.3869 136DOPC H15X 9654 9.462 6.064 6.961 -0.8250 -2.4064 0.4458 136DOPC H15Y 9655 9.516 6.015 6.804 -1.6660 2.1923 0.3470 136DOPC C316 9656 9.552 6.224 6.849 -0.7085 -0.6180 0.0605 136DOPC H16X 9657 9.456 6.257 6.805 -0.1357 2.4537 0.8589 136DOPC H16Y 9658 9.560 6.281 6.944 1.1735 1.1874 -1.1053 136DOPC C317 9659 9.658 6.273 6.754 -0.3309 -0.1743 0.0909 136DOPC H17X 9660 9.637 6.381 6.735 1.5113 -0.0434 -1.5746 136DOPC H17Y 9661 9.763 6.262 6.789 -0.3488 -3.1788 -0.5654 136DOPC C318 9662 9.656 6.206 6.619 0.3231 0.5036 -0.2587 136DOPC H18X 9663 9.563 6.230 6.562 1.6394 2.5609 -1.6478 136DOPC H18Y 9664 9.744 6.234 6.558 -1.3877 4.1203 -1.3524 136DOPC H18Z 9665 9.664 6.096 6.636 1.6502 0.5482 -0.5244 137DOPC N 9666 1.112 8.211 8.393 -0.1870 0.3669 -0.5627 137DOPC C12 9667 1.001 8.259 8.477 0.2188 -0.6254 -0.4048 137DOPC H12A 9668 0.913 8.275 8.416 -2.2391 0.7681 3.1810 137DOPC H12B 9669 1.031 8.354 8.519 -0.1493 0.1341 -1.8116 137DOPC C13 9670 1.082 8.084 8.303 -0.1337 -0.4541 0.3980 137DOPC H13A 9671 1.043 8.008 8.369 2.3153 0.3082 2.9586 137DOPC H13B 9672 1.000 8.110 8.238 -1.1171 1.8041 2.3598 137DOPC H13C 9673 1.169 8.049 8.250 -1.0184 0.7480 -1.9944 137DOPC C14 9674 1.232 8.179 8.475 0.1795 0.0638 -1.1210 137DOPC H14A 9675 1.214 8.086 8.526 0.4209 0.0579 -1.0443 137DOPC H14B 9676 1.326 8.167 8.423 0.1848 -0.5873 -0.9623 137DOPC H14C 9677 1.251 8.262 8.542 1.2011 -1.6104 0.7702 137DOPC C15 9678 1.164 8.314 8.295 -0.4283 -0.1384 -0.4399 137DOPC H15A 9679 1.087 8.339 8.224 -3.3936 0.1867 2.6306 137DOPC H15B 9680 1.245 8.286 8.229 0.7163 0.5551 0.6210 137DOPC H15C 9681 1.202 8.399 8.350 1.3347 -0.6676 -0.7945 137DOPC C11 9682 0.938 8.161 8.580 -0.1925 -0.2351 -0.5296 137DOPC H11A 9683 0.933 8.057 8.542 1.5562 0.3818 -2.6841 137DOPC H11B 9684 1.005 8.164 8.668 -0.9014 2.0747 -0.0060 137DOPC P 9685 0.681 8.161 8.533 -0.6824 -0.3489 0.1327 137DOPC O13 9686 0.563 8.240 8.576 -0.1934 0.2408 0.3755 137DOPC O14 9687 0.662 8.012 8.537 -0.3546 -0.5143 0.5437 137DOPC O12 9688 0.807 8.206 8.614 0.0801 -0.0286 -0.1864 137DOPC O11 9689 0.711 8.206 8.380 0.3133 -0.6968 -0.0546 137DOPC C1 9690 0.641 8.319 8.323 -0.8342 0.4788 0.3552 137DOPC HA 9691 0.711 8.370 8.254 0.4289 -0.8154 0.6372 137DOPC HB 9692 0.633 8.392 8.406 0.3791 0.2277 0.7051 137DOPC C2 9693 0.513 8.297 8.245 0.0045 0.1010 -0.1435 137DOPC HS 9694 0.450 8.240 8.317 1.5474 -2.3228 -0.6016 137DOPC O21 9695 0.535 8.221 8.128 -0.8356 -0.0641 -0.0035 137DOPC C21 9696 0.425 8.159 8.094 -0.2035 -0.2700 0.8153 137DOPC O22 9697 0.314 8.175 8.141 -0.0704 0.0080 0.2623 137DOPC C22 9698 0.463 8.086 7.953 0.0445 0.2981 -0.3714 137DOPC H2R 9699 0.381 8.014 7.930 1.7145 -1.9670 0.3502 137DOPC H2S 9700 0.562 8.046 7.983 -0.6588 0.7597 3.0280 137DOPC C3 9701 0.442 8.435 8.214 -0.1691 0.6142 0.1591 137DOPC HX 9702 0.427 8.484 8.313 1.8583 -3.1624 2.5666 137DOPC HY 9703 0.335 8.412 8.195 -0.1098 0.1977 0.3300 137DOPC O31 9704 0.513 8.517 8.109 0.1981 0.3497 0.2465 137DOPC C31 9705 0.449 8.524 7.994 0.7722 0.1795 -0.1509 137DOPC O32 9706 0.337 8.481 7.972 0.5278 0.1784 0.0311 137DOPC C32 9707 0.533 8.573 7.880 0.1448 -0.3107 -0.5218 137DOPC H2X 9708 0.578 8.671 7.906 2.2873 -1.5699 0.8775 137DOPC H2Y 9709 0.625 8.510 7.879 0.9528 0.8393 -1.3242 137DOPC C23 9710 0.462 8.197 7.845 0.1185 0.4367 0.3617 137DOPC H3R 9711 0.516 8.290 7.873 2.0428 -0.9236 1.4222 137DOPC H3S 9712 0.354 8.207 7.821 0.6820 0.2293 -2.8138 137DOPC C24 9713 0.510 8.151 7.698 0.6088 -0.1184 -0.3233 137DOPC H4R 9714 0.608 8.101 7.717 1.0811 1.0635 0.4495 137DOPC H4S 9715 0.531 8.242 7.638 -1.9163 0.8703 0.1835 137DOPC C25 9716 0.410 8.056 7.632 -0.6657 0.6438 -0.3203 137DOPC H5R 9717 0.312 8.106 7.645 -0.4327 1.0429 -0.0971 137DOPC H5S 9718 0.405 7.956 7.679 3.3256 1.2851 1.9136 137DOPC C26 9719 0.435 8.027 7.482 -0.6592 0.4995 0.1506 137DOPC H6R 9720 0.346 7.969 7.448 -0.5435 -1.2025 2.4872 137DOPC H6S 9721 0.519 7.959 7.457 -1.4147 0.3879 -2.4191 137DOPC C27 9722 0.461 8.141 7.384 -0.5784 -0.0963 0.0573 137DOPC H7R 9723 0.563 8.182 7.401 -1.2879 1.7861 0.0716 137DOPC H7S 9724 0.404 8.229 7.420 -1.9541 -0.2507 -1.6019 137DOPC C28 9725 0.433 8.111 7.239 -0.0180 -0.4541 0.0911 137DOPC H8R 9726 0.483 8.017 7.208 -0.2345 -0.1481 -1.2469 137DOPC H8S 9727 0.466 8.198 7.178 -0.9271 0.3168 0.6578 137DOPC C29 9728 0.281 8.102 7.233 0.1011 0.3611 0.5853 137DOPC H9R 9729 0.251 7.999 7.259 0.3980 -0.0369 -0.6019 137DOPC C210 9730 0.191 8.182 7.174 -0.2671 -0.4393 0.2246 137DOPC H10R 9731 0.086 8.153 7.189 0.7115 -4.0847 1.1027 137DOPC C211 9732 0.211 8.309 7.104 -0.3256 -0.1159 0.5648 137DOPC H11R 9733 0.317 8.341 7.087 -0.7987 0.5820 -1.3382 137DOPC H11S 9734 0.163 8.389 7.163 -1.0803 -0.3483 0.2697 137DOPC C212 9735 0.146 8.300 6.965 0.5074 -0.0452 0.2865 137DOPC H12R 9736 0.038 8.315 6.986 1.1129 1.7337 2.6072 137DOPC H12S 9737 0.159 8.203 6.913 0.4944 0.5999 -0.9650 137DOPC C213 9738 0.194 8.406 6.866 0.2373 0.2112 -0.2307 137DOPC H13R 9739 0.302 8.420 6.885 -0.1694 0.2662 2.3911 137DOPC H13S 9740 0.133 8.497 6.883 0.2854 0.2218 -0.1250 137DOPC C214 9741 0.186 8.364 6.719 0.1459 -0.3341 -0.5115 137DOPC H14R 9742 0.079 8.344 6.695 0.0190 -2.9533 1.7024 137DOPC H14S 9743 0.233 8.265 6.699 1.6535 -0.0433 1.2553 137DOPC C215 9744 0.243 8.466 6.623 0.1969 -0.7755 0.0152 137DOPC H15R 9745 0.354 8.461 6.629 0.4605 1.2971 -1.6160 137DOPC H15S 9746 0.201 8.566 6.648 -2.0292 -2.1191 2.1189 137DOPC C216 9747 0.194 8.437 6.481 0.5262 0.1589 -0.4462 137DOPC H16R 9748 0.083 8.444 6.477 0.4804 1.1114 1.3063 137DOPC H16S 9749 0.215 8.337 6.437 0.3161 0.8559 -2.2264 137DOPC C217 9750 0.257 8.531 6.374 -0.5917 -0.4529 -0.4120 137DOPC H17R 9751 0.224 8.509 6.271 0.5536 -0.9681 -0.6830 137DOPC H17S 9752 0.367 8.515 6.375 -0.2519 1.2396 -2.5169 137DOPC C218 9753 0.221 8.684 6.393 -0.6509 0.1598 -0.2047 137DOPC H18R 9754 0.112 8.706 6.401 -0.2565 1.5837 2.0569 137DOPC H18S 9755 0.244 8.741 6.301 -0.5260 2.6013 1.2645 137DOPC H18T 9756 0.271 8.732 6.480 0.3705 -0.6609 -0.3205 137DOPC C33 9757 0.477 8.567 7.736 0.2491 -0.3192 -0.7089 137DOPC H3X 9758 0.410 8.655 7.725 -1.2668 -1.5042 -1.3694 137DOPC H3Y 9759 0.413 8.477 7.726 -0.1881 -0.4045 1.9298 137DOPC C34 9760 0.581 8.561 7.629 0.3228 0.0225 0.4742 137DOPC H4X 9761 0.612 8.454 7.629 -0.1440 -0.1256 -0.7863 137DOPC H4Y 9762 0.672 8.619 7.655 1.5485 -1.5034 -0.2512 137DOPC C35 9763 0.524 8.589 7.489 0.4496 0.1374 -0.0127 137DOPC H5X 9764 0.499 8.696 7.470 0.5821 0.4718 1.5978 137DOPC H5Y 9765 0.429 8.533 7.479 -0.0396 1.1450 -1.3283 137DOPC C36 9766 0.616 8.550 7.369 -0.1420 -0.2372 0.4193 137DOPC H6X 9767 0.701 8.621 7.359 0.6229 -1.3093 -1.0521 137DOPC H6Y 9768 0.649 8.446 7.387 0.6004 -0.0604 0.1176 137DOPC C37 9769 0.541 8.565 7.238 0.8669 0.2162 0.6785 137DOPC H7X 9770 0.443 8.511 7.243 0.0291 1.4711 -0.9842 137DOPC H7Y 9771 0.522 8.673 7.220 -0.2274 0.1049 1.0326 137DOPC C38 9772 0.622 8.517 7.116 0.4656 0.5256 0.5158 137DOPC H8X 9773 0.641 8.408 7.128 -1.4065 -0.3918 -3.3951 137DOPC H8Y 9774 0.725 8.559 7.107 0.8170 -0.6062 -1.1913 137DOPC C39 9775 0.541 8.536 6.990 0.3876 -0.1843 -0.8960 137DOPC H9X 9776 0.463 8.459 6.976 0.9054 -0.8720 -0.0578 137DOPC C310 9777 0.542 8.645 6.909 -0.5913 -0.1852 0.5515 137DOPC H10X 9778 0.488 8.636 6.813 0.3612 -0.7535 0.0615 137DOPC C311 9779 0.620 8.774 6.922 0.2899 0.2401 -0.4722 137DOPC H11X 9780 0.560 8.854 6.873 0.9522 1.3800 0.5469 137DOPC H11Y 9781 0.633 8.808 7.027 -0.7185 -0.8629 0.0352 137DOPC C312 9782 0.758 8.762 6.838 -0.0445 0.0698 -0.7168 137DOPC H12X 9783 0.733 8.718 6.739 -3.2564 0.3095 -0.1318 137DOPC H12Y 9784 0.829 8.694 6.889 -0.3103 1.2372 1.3185 137DOPC C313 9785 0.828 8.890 6.835 0.5592 0.2969 -0.3413 137DOPC H13X 9786 0.912 8.877 6.764 1.4186 1.9441 0.3245 137DOPC H13Y 9787 0.756 8.972 6.815 1.2519 0.8760 -0.4916 137DOPC C314 9788 0.902 8.919 6.974 0.5234 0.0166 0.6068 137DOPC H14X 9789 0.829 8.916 7.058 -2.0938 -2.6857 -1.5146 137DOPC H14Y 9790 0.979 8.842 6.995 1.2959 1.1968 2.3814 137DOPC C315 9791 0.980 9.048 6.976 -0.2304 0.5171 -0.0504 137DOPC H15X 9792 1.041 9.052 7.069 -0.4959 0.7675 0.1155 137DOPC H15Y 9793 1.048 9.042 6.889 0.0951 0.4036 0.2102 137DOPC C316 9794 0.894 9.175 6.971 -0.9026 0.2435 0.5582 137DOPC H16X 9795 0.844 9.176 6.872 1.0109 0.6023 -0.4498 137DOPC H16Y 9796 0.811 9.169 7.044 0.1379 -1.9896 1.6560 137DOPC C317 9797 0.980 9.301 6.993 0.1428 0.2076 -0.5541 137DOPC H17X 9798 0.896 9.373 7.000 -0.3202 -0.4644 1.4295 137DOPC H17Y 9799 1.041 9.306 7.086 -0.4070 -0.4116 -0.1547 137DOPC C318 9800 1.078 9.339 6.877 -0.2633 0.3063 0.3602 137DOPC H18X 9801 1.141 9.251 6.851 -2.2046 -1.3422 0.8589 137DOPC H18Y 9802 1.015 9.357 6.788 0.9390 0.2265 -0.5203 137DOPC H18Z 9803 1.145 9.426 6.891 -1.1678 0.9281 0.9996 138DOPC N 9804 6.352 11.846 8.576 0.2950 -0.1749 -0.3521 138DOPC C12 9805 6.351 11.846 8.423 -0.0274 -0.1585 -0.0185 138DOPC H12A 9806 6.386 11.944 8.393 -0.5732 0.6926 1.9721 138DOPC H12B 9807 6.251 11.842 8.384 0.8115 0.5200 -2.4346 138DOPC C13 9808 6.489 0.010 8.619 0.4030 -0.5458 -0.4817 138DOPC H13A 9809 6.494 0.111 8.580 1.4165 -0.9599 -1.4629 138DOPC H13B 9810 6.493 0.026 8.725 0.7465 -3.3398 0.0038 138DOPC H13C 9811 6.572 -0.044 8.577 -1.0621 -1.8329 -1.9005 138DOPC C14 9812 6.337 11.704 8.630 0.6152 -0.0706 -0.7545 138DOPC H14A 9813 6.235 11.677 8.606 1.1021 -0.8867 -1.9915 138DOPC H14B 9814 6.406 11.633 8.587 0.7937 1.0630 -2.4562 138DOPC H14C 9815 6.346 11.706 8.737 1.6338 1.0288 -0.8458 138DOPC C15 9816 6.246 0.036 8.643 0.0852 -0.6035 0.4571 138DOPC H15A 9817 6.245 0.139 8.609 -0.3834 -0.5542 0.6084 138DOPC H15B 9818 6.261 0.056 8.748 -0.2112 0.2042 0.3594 138DOPC H15C 9819 6.149 -0.010 8.640 0.8574 -2.6913 3.2632 138DOPC C11 9820 6.438 11.737 8.356 -0.7025 -0.8211 -0.2459 138DOPC H11A 9821 6.406 11.635 8.386 0.0003 -1.8146 -2.6090 138DOPC H11B 9822 6.423 11.740 8.246 -0.6756 0.3420 -0.2316 138DOPC P 9823 6.662 11.841 8.306 -0.1470 0.2959 0.2075 138DOPC O13 9824 6.797 11.831 8.372 1.2805 0.4152 0.1256 138DOPC O14 9825 6.592 0.085 8.305 -0.6179 -0.0445 -0.3460 138DOPC O12 9826 6.576 11.752 8.395 0.4305 0.6995 0.6607 138DOPC O11 9827 6.665 11.772 8.162 -0.0930 -0.4829 0.8121 138DOPC C1 9828 6.723 11.642 8.139 -0.1410 -0.4010 0.6714 138DOPC HA 9829 6.647 11.563 8.122 -1.0980 1.1749 -3.5314 138DOPC HB 9830 6.797 11.623 8.220 0.3729 2.6967 1.0438 138DOPC C2 9831 6.804 11.642 8.006 0.6365 -0.1445 0.7339 138DOPC HS 9832 6.849 11.541 7.992 4.8330 1.1573 2.9324 138DOPC O21 9833 6.914 11.740 8.010 0.0097 -0.2663 -0.1766 138DOPC C21 9834 7.022 11.717 7.937 -0.1382 0.7762 1.1540 138DOPC O22 9835 7.052 11.611 7.880 -0.1923 -0.1050 -0.5412 138DOPC C22 9836 7.108 11.847 7.925 -0.2161 0.1180 0.5348 138DOPC H2R 9837 7.216 11.820 7.927 0.4116 2.0985 -2.0028 138DOPC H2S 9838 7.086 11.912 8.013 -0.1720 0.4938 0.2701 138DOPC C3 9839 6.709 11.678 7.884 -0.3996 0.8316 -0.7673 138DOPC HX 9840 6.679 11.783 7.906 1.3738 1.7172 -2.2717 138DOPC HY 9841 6.616 11.618 7.887 -0.8376 1.5145 1.7856 138DOPC O31 9842 6.772 11.687 7.752 -0.6061 -0.4309 -0.8708 138DOPC C31 9843 6.791 11.561 7.704 0.3705 -0.2333 -0.1851 138DOPC O32 9844 6.741 11.460 7.760 -0.0301 0.0702 -0.2841 138DOPC C32 9845 6.856 11.573 7.567 0.5903 0.5828 0.0267 138DOPC H2X 9846 6.781 11.631 7.509 0.5947 2.1742 1.5000 138DOPC H2Y 9847 6.947 11.637 7.564 0.8209 0.2234 -1.6321 138DOPC C23 9848 7.074 0.032 7.799 0.2787 0.0602 -0.2313 138DOPC H3R 9849 7.086 0.139 7.824 0.2458 -0.0230 0.1478 138DOPC H3S 9850 6.966 0.015 7.777 0.3608 -1.9047 0.6342 138DOPC C24 9851 7.153 11.901 7.677 0.3004 0.0661 -0.6231 138DOPC H4R 9852 7.140 11.791 7.669 -2.4056 0.2481 0.3374 138DOPC H4S 9853 7.256 11.936 7.700 -0.7568 1.5003 2.4665 138DOPC C25 9854 7.084 0.076 7.553 0.0688 -0.6655 -0.2955 138DOPC H5R 9855 7.090 0.186 7.568 -1.2012 -0.6520 0.2179 138DOPC H5S 9856 6.976 0.049 7.557 -1.1270 3.5598 1.3861 138DOPC C26 9857 7.145 0.033 7.419 0.1933 -0.3320 -0.0959 138DOPC H6R 9858 7.255 0.050 7.422 0.0518 1.6584 -2.6556 138DOPC H6S 9859 7.116 0.111 7.345 -0.8977 0.0087 0.6585 138DOPC C27 9860 7.104 11.786 7.372 -0.6087 -0.2943 -0.1278 138DOPC H7R 9861 7.006 11.758 7.417 0.0546 0.2574 1.7335 138DOPC H7S 9862 7.181 11.724 7.423 0.3261 -0.3130 -1.5103 138DOPC C28 9863 7.117 11.762 7.218 0.2507 -0.1358 0.8101 138DOPC H8R 9864 7.112 11.653 7.199 0.3846 0.1991 -1.3653 138DOPC H8S 9865 7.222 11.777 7.184 0.0904 -1.4684 -0.4028 138DOPC C29 9866 7.032 11.848 7.124 0.0042 -0.1992 -0.0477 138DOPC H9R 9867 6.938 11.876 7.175 -0.5749 0.6617 -1.5348 138DOPC C210 9868 7.056 -0.015 6.995 0.4026 0.2035 0.4215 138DOPC H10R 9869 6.988 0.056 6.945 -1.5371 -1.5189 0.4643 138DOPC C211 9870 7.179 11.821 6.918 -0.0775 0.1646 0.4076 138DOPC H11R 9871 7.194 11.715 6.944 0.6426 0.3132 0.6190 138DOPC H11S 9872 7.271 11.880 6.938 0.8156 -1.0407 -0.0976 138DOPC C212 9873 7.167 11.839 6.769 -0.0089 0.0361 0.4136 138DOPC H12R 9874 7.267 11.857 6.725 0.3570 0.7252 1.4700 138DOPC H12S 9875 7.116 11.934 6.741 0.1865 0.2041 0.6112 138DOPC C213 9876 7.102 11.713 6.707 -0.6043 -0.3880 0.4622 138DOPC H13R 9877 7.041 11.656 6.781 -0.4147 0.2149 1.0861 138DOPC H13S 9878 7.180 11.641 6.674 -2.4769 -1.5902 -1.6969 138DOPC C214 9879 7.030 11.730 6.572 -0.5857 0.7629 -0.3678 138DOPC H14R 9880 7.088 11.788 6.497 0.0247 -0.0130 -0.5082 138DOPC H14S 9881 6.940 11.788 6.602 -1.4541 1.6320 -4.1773 138DOPC C215 9882 6.980 11.598 6.505 -0.5551 -0.1277 -0.2977 138DOPC H15R 9883 6.916 11.550 6.582 -0.0820 0.4569 0.4696 138DOPC H15S 9884 7.065 11.531 6.483 -1.5357 -2.0496 1.4746 138DOPC C216 9885 6.898 11.635 6.386 0.9147 -0.5482 0.0415 138DOPC H16R 9886 6.958 11.684 6.305 -2.4132 -0.5098 -2.6055 138DOPC H16S 9887 6.825 11.709 6.425 0.8687 -1.0514 0.9275 138DOPC C217 9888 6.818 11.523 6.330 0.0916 0.0667 -0.8011 138DOPC H17R 9889 6.766 11.559 6.238 0.5369 -0.6458 -1.3449 138DOPC H17S 9890 6.743 11.492 6.406 1.5327 1.4735 1.3043 138DOPC C218 9891 6.902 11.414 6.282 0.2435 -0.2750 -0.0277 138DOPC H18R 9892 6.834 11.351 6.222 1.2388 -0.7869 -0.6356 138DOPC H18S 9893 6.946 11.361 6.370 -0.9627 -2.2114 -0.5491 138DOPC H18T 9894 6.983 11.448 6.214 0.9390 0.6470 1.2117 138DOPC C33 9895 6.893 11.431 7.508 -0.1076 -0.3220 0.2651 138DOPC H3X 9896 6.810 11.358 7.499 -0.9921 0.7731 -0.8164 138DOPC H3Y 9897 6.959 11.384 7.584 -1.0836 2.7838 3.3095 138DOPC C34 9898 6.942 11.449 7.367 -0.3567 -0.5162 0.3367 138DOPC H4X 9899 7.052 11.464 7.369 0.2865 -3.9206 -1.9112 138DOPC H4Y 9900 6.891 11.539 7.326 -0.4422 -0.9336 -0.4841 138DOPC C35 9901 6.907 11.332 7.277 0.8922 0.1882 0.6255 138DOPC H5X 9902 6.804 11.351 7.238 0.6824 0.5626 1.3362 138DOPC H5Y 9903 6.872 11.240 7.328 -2.6854 0.3179 -1.2682 138DOPC C36 9904 7.010 11.298 7.174 0.4205 -0.3750 1.2090 138DOPC H6X 9905 7.014 11.386 7.108 -0.2253 -0.8732 0.4897 138DOPC H6Y 9906 7.103 11.279 7.232 -0.8091 -0.6480 3.2125 138DOPC C37 9907 6.965 11.170 7.098 0.1478 0.3304 -0.5091 138DOPC H7X 9908 7.043 11.160 7.020 -0.0654 -1.1181 -0.5527 138DOPC H7Y 9909 6.962 11.082 7.166 -2.5863 1.5398 1.1044 138DOPC C38 9910 6.828 11.177 7.028 -0.8192 0.3401 -0.1688 138DOPC H8X 9911 6.747 11.178 7.104 1.1923 0.6318 2.0889 138DOPC H8Y 9912 6.832 11.082 6.970 0.3176 -0.2055 0.7656 138DOPC C39 9913 6.820 11.297 6.934 0.5249 0.2840 0.0304 138DOPC H9X 9914 6.810 11.396 6.980 -0.1638 -0.1084 0.7451 138DOPC C310 9915 6.845 11.294 6.800 -0.0579 -0.1991 0.7433 138DOPC H10X 9916 6.822 11.384 6.741 0.7525 -1.2722 -1.3105 138DOPC C311 9917 6.892 11.173 6.716 0.1479 -0.2195 0.2926 138DOPC H11X 9918 6.800 11.147 6.659 0.2888 1.0170 -0.5510 138DOPC H11Y 9919 6.922 11.083 6.774 2.5013 0.5067 0.3119 138DOPC C312 9920 7.011 11.188 6.624 0.4050 0.0381 -0.4551 138DOPC H12X 9921 7.005 11.276 6.557 0.3242 -0.4148 -1.0567 138DOPC H12Y 9922 7.010 11.095 6.563 1.9796 -1.5563 1.7811 138DOPC C313 9923 7.146 11.189 6.697 -0.3966 0.2773 -0.2369 138DOPC H13X 9924 7.166 11.285 6.750 -2.0492 1.6042 -1.8826 138DOPC H13Y 9925 7.140 11.110 6.776 0.7227 -0.4130 -0.8219 138DOPC C314 9926 7.257 11.170 6.593 -0.2966 -0.5417 0.0440 138DOPC H14X 9927 7.354 11.179 6.647 -1.1429 2.2052 1.3008 138DOPC H14Y 9928 7.241 11.074 6.540 4.0500 0.1121 -3.0104 138DOPC C315 9929 7.270 11.279 6.482 0.3046 0.2062 -0.1423 138DOPC H15X 9930 7.258 11.376 6.536 1.1145 0.8189 -1.0396 138DOPC H15Y 9931 7.189 11.282 6.405 -0.1931 -0.7852 0.3198 138DOPC C316 9932 7.407 11.287 6.421 -0.5268 0.0464 -0.3117 138DOPC H16X 9933 7.485 11.280 6.500 0.6589 -0.4581 -1.5038 138DOPC H16Y 9934 7.428 11.210 6.344 0.6274 2.5218 -2.6321 138DOPC C317 9935 7.425 11.415 6.340 0.2566 0.2024 0.4305 138DOPC H17X 9936 7.353 11.428 6.256 2.6325 -0.1270 -1.7679 138DOPC H17Y 9937 7.402 11.509 6.395 0.3781 -0.1310 1.0547 138DOPC C318 9938 7.564 11.414 6.281 -0.1041 -0.4447 0.3448 138DOPC H18X 9939 7.636 11.452 6.357 -1.6208 0.2901 1.4609 138DOPC H18Y 9940 7.592 11.313 6.245 0.2405 -1.0100 2.0917 138DOPC H18Z 9941 7.575 11.488 6.199 -0.5087 1.1375 1.6396 139DOPC N 9942 5.104 8.633 8.513 0.6113 0.2914 -0.5775 139DOPC C12 9943 5.247 8.636 8.545 0.7568 0.0858 -0.9829 139DOPC H12A 9944 5.287 8.554 8.487 -0.9856 -1.2661 -0.3675 139DOPC H12B 9945 5.270 8.610 8.647 -2.3648 1.8940 0.2959 139DOPC C13 9946 5.069 8.659 8.369 0.2693 -0.2351 -0.4981 139DOPC H13A 9947 5.104 8.572 8.315 -1.7788 -1.3196 -0.1881 139DOPC H13B 9948 4.962 8.672 8.361 0.3838 0.4437 -0.9973 139DOPC H13C 9949 5.116 8.752 8.341 -0.0304 -0.0466 -0.3846 139DOPC C14 9950 5.033 8.722 8.608 -0.0868 -0.7708 -0.2669 139DOPC H14A 9951 5.061 8.823 8.581 -0.7598 -0.5043 -0.0033 139DOPC H14B 9952 4.925 8.713 8.605 -0.3743 1.1317 1.8134 139DOPC H14C 9953 5.070 8.700 8.707 0.4442 -3.6279 -1.0006 139DOPC 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6.971 0.1349 0.6059 -2.1581 208DOPC H14Y19588 2.333 5.973 7.010 -1.2116 -1.5218 -3.1764 208DOPC C31519589 2.209 6.080 7.157 0.7763 -0.2404 -0.4429 208DOPC H15X19590 2.120 6.146 7.156 1.5100 0.8050 0.2118 208DOPC H15Y19591 2.297 6.140 7.191 0.6514 -0.2168 -0.1594 208DOPC C31619592 2.181 5.967 7.261 0.3892 0.0395 -0.1656 208DOPC H16X19593 2.139 5.882 7.202 0.3539 1.1298 -1.7854 208DOPC H16Y19594 2.270 5.921 7.309 1.1889 0.6023 -1.0616 208DOPC C31719595 2.078 6.006 7.359 -0.0733 0.6508 1.1385 208DOPC H17X19596 2.094 6.105 7.409 1.0603 0.4668 1.1568 208DOPC H17Y19597 1.979 6.017 7.308 -0.6174 -1.3421 1.6953 208DOPC C31819598 2.068 5.904 7.467 0.2085 -0.0018 -0.8406 208DOPC H18X19599 2.154 5.901 7.538 -1.0858 0.9933 0.8402 208DOPC H18Y19600 1.978 5.923 7.529 1.2431 -2.0995 1.4824 208DOPC H18Z19601 2.055 5.801 7.428 -0.9178 0.2900 -1.2660 209DOPC N19602 4.306 8.543 8.598 0.4076 -0.5201 -0.6006 209DOPC C1219603 4.413 8.506 8.499 0.0296 0.2589 -0.4437 209DOPC H12A19604 4.386 8.408 8.465 0.3604 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0.3635 -0.4382 209DOPC O1319622 4.701 8.536 8.491 0.1953 0.4750 -0.6668 209DOPC O1419623 4.733 8.788 8.509 -0.0014 0.2032 -0.2306 209DOPC O1219624 4.531 8.701 8.410 0.2156 -0.5406 -0.7291 209DOPC O1119625 4.760 8.670 8.295 -0.3387 -0.0542 0.7591 209DOPC C119626 4.765 8.780 8.207 0.2808 -0.7115 0.3227 209DOPC HA19627 4.867 8.791 8.163 1.5546 -0.2866 3.1685 209DOPC HB19628 4.749 8.878 8.258 -0.1202 -0.4372 -0.3122 209DOPC C219629 4.656 8.766 8.102 -0.2986 0.1281 0.5321 209DOPC HS19630 4.566 8.743 8.163 0.3059 -2.4012 0.5546 209DOPC O2119631 4.702 8.662 8.013 -0.2229 0.3069 -0.4858 209DOPC C2119632 4.608 8.575 7.983 -0.2273 -0.7364 0.3252 209DOPC O2219633 4.491 8.580 8.017 -0.0050 -0.4458 -0.4433 209DOPC C2219634 4.663 8.478 7.875 0.1598 0.1237 0.6333 209DOPC H2R19635 4.742 8.415 7.921 3.6256 1.0169 -3.4556 209DOPC H2S19636 4.696 8.540 7.790 -0.0144 1.4463 1.5035 209DOPC C319637 4.643 8.901 8.027 0.3088 -0.2451 0.7501 209DOPC HX19638 4.746 8.935 8.003 0.4431 -1.0091 0.2260 209DOPC HY19639 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0.9606 2.0985 -1.1372 209DOPC H6S19657 4.376 8.042 7.644 0.7910 -0.3736 -3.3466 209DOPC C2719658 4.506 8.154 7.511 0.3422 0.0936 0.2391 209DOPC H7R19659 4.567 8.064 7.488 -1.4873 -0.9263 -0.8718 209DOPC H7S19660 4.573 8.243 7.507 -0.6996 0.9890 1.5397 209DOPC C2819661 4.401 8.177 7.400 1.0716 0.1979 0.8924 209DOPC H8R19662 4.466 8.217 7.318 2.6427 1.7601 2.8015 209DOPC H8S19663 4.337 8.264 7.426 1.5455 0.4307 1.2970 209DOPC C2919664 4.316 8.062 7.354 -0.3765 -0.3158 -0.0648 209DOPC H9R19665 4.289 7.994 7.436 0.1815 0.2258 0.5863 209DOPC C21019666 4.276 8.032 7.225 0.1159 0.4515 0.1806 209DOPC H10R19667 4.197 7.957 7.210 -1.1838 1.7163 0.5332 209DOPC C21119668 4.313 8.116 7.109 -0.4240 0.4700 0.4657 209DOPC H11R19669 4.397 8.068 7.055 0.3622 2.3097 -0.0566 209DOPC H11S19670 4.356 8.216 7.133 2.2918 0.1940 -2.5510 209DOPC C21219671 4.197 8.157 7.011 -0.1922 0.4665 -0.1118 209DOPC H12R19672 4.129 8.233 7.055 0.3186 1.5643 -1.1567 209DOPC H12S19673 4.145 8.062 6.988 0.2943 -0.3562 1.9869 209DOPC C21319674 4.243 8.221 6.871 -0.4632 -0.1463 0.7026 209DOPC H13R19675 4.319 8.155 6.825 0.0916 0.1231 1.2200 209DOPC H13S19676 4.279 8.326 6.874 -0.9102 0.1149 -1.5003 209DOPC C21419677 4.123 8.216 6.771 0.2241 -0.0984 0.4282 209DOPC H14R19678 4.029 8.254 6.816 1.5850 5.8334 -0.9359 209DOPC H14S19679 4.114 8.106 6.754 -3.0946 0.5619 -3.7590 209DOPC C21519680 4.163 8.278 6.633 0.8571 0.8818 0.1467 209DOPC H15R19681 4.245 8.220 6.584 0.1606 0.6878 -0.8086 209DOPC H15S19682 4.187 8.383 6.659 -2.5531 1.6897 0.4611 209DOPC C21619683 4.036 8.282 6.528 -0.2701 -1.0526 -0.0387 209DOPC H16R19684 3.950 8.321 6.586 -1.7299 -0.3523 -2.5302 209DOPC H16S19685 4.004 8.183 6.488 -0.0424 -1.5184 0.8995 209DOPC C21719686 4.067 8.387 6.421 -0.3004 0.4382 0.1916 209DOPC H17R19687 4.130 8.470 6.461 1.7555 -1.2404 0.6331 209DOPC H17S19688 3.969 8.419 6.379 -1.3538 -3.5053 -0.7153 209DOPC C21819689 4.160 8.328 6.313 -0.4713 0.3649 -0.0267 209DOPC H18R19690 4.175 8.389 6.222 3.9392 -0.6526 -0.1803 209DOPC H18S19691 4.126 8.224 6.289 -0.7868 0.9548 -2.3954 209DOPC H18T19692 4.263 8.315 6.352 -0.6945 -1.1881 0.1259 209DOPC C3319693 4.211 8.833 7.849 -0.2234 -0.2911 -0.5414 209DOPC H3X19694 4.139 8.903 7.899 0.3483 -0.7606 0.9737 209DOPC H3Y19695 4.228 8.756 7.926 2.1215 2.4669 1.9273 209DOPC C3419696 4.143 8.757 7.732 -0.5319 0.5570 -0.5882 209DOPC H4X19697 4.071 8.693 7.787 -0.0139 -0.1584 -0.7387 209DOPC H4Y19698 4.211 8.694 7.672 1.5190 2.2762 -0.1819 209DOPC C3519699 4.064 8.856 7.645 0.0811 -0.0410 -0.6199 209DOPC H5X19700 4.134 8.923 7.590 1.4583 0.1216 1.2270 209DOPC H5Y19701 4.007 8.928 7.708 -0.2303 -0.4409 -0.4435 209DOPC C3619702 3.957 8.799 7.551 0.2064 -0.6929 -0.3699 209DOPC H6X19703 4.007 8.764 7.459 -0.7846 0.8401 -1.5493 209DOPC H6Y19704 3.909 8.718 7.609 0.2787 -0.0474 0.6230 209DOPC C3719705 3.846 8.907 7.509 0.1954 0.1964 0.7606 209DOPC H7X19706 3.790 8.943 7.598 -0.5965 -0.2413 0.4510 209DOPC H7Y19707 3.897 8.999 7.476 2.1101 -0.3576 2.0256 209DOPC C3819708 3.751 8.853 7.401 0.1454 -0.6385 -0.0132 209DOPC H8X19709 3.714 8.756 7.440 0.3751 -1.0427 -0.7739 209DOPC H8Y19710 3.809 8.818 7.312 0.0658 0.4044 -0.4859 209DOPC C3919711 3.637 8.944 7.361 -0.2905 0.2723 -0.8236 209DOPC H9X19712 3.571 8.984 7.439 0.0874 -1.5689 0.4826 209DOPC C31019713 3.615 9.001 7.247 -0.4448 -0.0505 0.1904 209DOPC H10X19714 3.534 9.074 7.235 0.0246 0.1594 -2.2197 209DOPC C31119715 3.687 8.997 7.116 -0.1022 -0.7071 0.3323 209DOPC H11X19716 3.647 8.911 7.057 -1.8934 -1.4424 2.4591 209DOPC H11Y19717 3.788 8.954 7.132 0.6348 0.2792 -1.4224 209DOPC C31219718 3.709 9.128 7.037 0.4312 0.4309 -0.0653 209DOPC H12X19719 3.758 9.111 6.938 -0.3324 1.3647 -0.6237 209DOPC H12Y19720 3.793 9.175 7.091 0.1728 -0.8202 1.4886 209DOPC C31319721 3.586 9.211 7.013 0.2440 -0.0709 -0.1351 209DOPC H13X19722 3.508 9.143 6.973 0.6254 -1.4183 1.3015 209DOPC H13Y19723 3.557 9.271 7.102 -1.1534 0.8339 -1.1689 209DOPC C31419724 3.610 9.308 6.902 0.2157 0.5457 -0.2351 209DOPC H14X19725 3.712 9.352 6.900 0.2385 0.5873 1.0810 209DOPC H14Y19726 3.612 9.247 6.809 -0.2368 0.4459 -0.1794 209DOPC C31519727 3.501 9.416 6.902 -0.0099 -0.6536 -0.4110 209DOPC H15X19728 3.547 9.495 6.965 1.1855 -2.2259 0.7709 209DOPC H15Y19729 3.403 9.383 6.941 0.3694 -2.9550 -1.2541 209DOPC C31619730 3.456 9.472 6.768 0.0806 -0.0163 0.1073 209DOPC H16X19731 3.386 9.553 6.799 2.0382 1.1296 1.8181 209DOPC H16Y19732 3.534 9.507 6.698 -1.9326 3.7309 -0.5175 209DOPC C31719733 3.374 9.363 6.685 -1.1292 -0.0500 -1.0589 209DOPC H17X19734 3.439 9.273 6.679 0.2002 0.6782 1.1670 209DOPC H17Y19735 3.296 9.328 6.757 -1.0654 -0.3241 -1.1237 209DOPC C31819736 3.308 9.406 6.564 0.6388 -1.1293 0.6765 209DOPC H18X19737 3.234 9.489 6.577 -0.1506 -1.8881 1.1153 209DOPC H18Y19738 3.374 9.434 6.479 0.5299 -2.6250 0.0785 209DOPC H18Z19739 3.247 9.327 6.515 -1.0370 1.1795 -1.2734 210DOPC N19740 5.904 11.002 8.630 0.1155 -0.6107 -0.7694 210DOPC C1219741 5.883 11.054 8.494 0.1491 0.4949 -0.2818 210DOPC H12A19742 5.801 10.997 8.453 -0.1296 1.2552 -0.8044 210DOPC H12B19743 5.969 11.032 8.432 -0.4453 -2.3265 -0.2355 210DOPC C1319744 5.800 11.059 8.722 -0.5585 -0.0584 0.4405 210DOPC H13A19745 5.699 11.027 8.701 -0.5121 -1.5903 2.3580 210DOPC H13B19746 5.829 11.031 8.822 -1.9131 -0.7630 0.6486 210DOPC H13C19747 5.804 11.166 8.705 2.2311 -0.2961 -1.0092 210DOPC C1419748 6.029 11.048 8.690 -0.6470 0.4627 -0.7144 210DOPC H14A19749 6.020 11.151 8.721 -0.6590 1.2447 -3.0970 210DOPC H14B19750 6.055 10.988 8.775 -1.5278 0.8878 -0.1378 210DOPC H14C19751 6.116 11.037 8.626 0.2665 0.4088 0.5011 210DOPC C1519752 5.900 10.855 8.627 -0.5110 0.0785 -0.1863 210DOPC H15A19753 5.897 10.804 8.723 -0.7287 -1.2712 -0.8813 210DOPC H15B19754 5.987 10.824 8.571 -1.1181 -0.4033 -0.8868 210DOPC H15C19755 5.819 10.815 8.567 -0.8675 -1.0416 1.0016 210DOPC C1119756 5.857 11.200 8.468 -0.1925 0.4970 0.3545 210DOPC H11A19757 5.854 11.214 8.357 -0.4390 0.2643 0.3324 210DOPC H11B19758 5.754 11.225 8.501 -0.6056 0.4855 -0.8556 210DOPC P19759 6.090 11.334 8.485 0.1868 0.2851 -0.0068 210DOPC O1319760 6.198 11.233 8.490 -0.1664 0.4437 0.2105 210DOPC O1419761 6.119 11.462 8.549 0.3104 0.3035 -0.2168 210DOPC O1219762 5.951 11.281 8.531 -0.1285 -0.3837 -0.1797 210DOPC O1119763 6.050 11.363 8.339 0.1965 0.8850 -0.4797 210DOPC C119764 6.143 11.372 8.224 -0.3014 -0.3302 -0.0107 210DOPC HA19765 6.246 11.341 8.254 0.0217 0.8202 0.1031 210DOPC HB19766 6.148 11.471 8.175 -2.7137 -0.2311 -0.1796 210DOPC C219767 6.104 11.271 8.115 -0.3081 0.4726 0.2746 210DOPC HS19768 6.107 11.170 8.161 1.6366 0.1776 -0.4250 210DOPC O2119769 6.214 11.269 8.029 -0.0737 0.8600 0.1268 210DOPC C2119770 6.262 11.165 7.969 -0.0324 0.5525 0.4242 210DOPC O2219771 6.235 11.045 7.983 0.1611 -0.4493 0.2187 210DOPC C2219772 6.356 11.227 7.864 -0.3088 -0.5565 0.1301 210DOPC H2R19773 6.459 11.242 7.903 -0.4106 -2.4504 1.2332 210DOPC H2S19774 6.323 11.330 7.837 2.2409 0.5522 0.9710 210DOPC C319775 5.970 11.304 8.048 0.7034 -0.4654 -0.4562 210DOPC HX19776 5.963 11.411 8.018 -1.3349 -0.4108 0.0753 210DOPC HY19777 5.898 11.295 8.132 0.1224 1.4896 -0.6765 210DOPC O3119778 5.927 11.220 7.942 0.0660 0.7813 0.4078 210DOPC C3119779 5.904 11.087 7.967 0.1847 -0.0270 -0.3403 210DOPC O3219780 5.927 11.029 8.065 0.5817 0.0926 -0.4056 210DOPC C3219781 5.855 11.019 7.838 0.5482 -0.2420 -0.5509 210DOPC H2X19782 5.784 11.089 7.787 -0.2225 -0.1580 0.6007 210DOPC H2Y19783 5.937 10.994 7.767 0.7415 0.4164 -0.5673 210DOPC C2319784 6.361 11.130 7.741 -0.1493 0.1750 -0.4024 210DOPC H3R19785 6.402 11.030 7.768 1.9786 1.4555 1.4737 210DOPC H3S19786 6.428 11.172 7.663 -1.3333 -0.5594 -1.8629 210DOPC C2419787 6.229 11.120 7.676 -0.1653 -0.1426 -0.0833 210DOPC H4R19788 6.179 11.218 7.669 -1.5990 -0.7688 0.8928 210DOPC H4S19789 6.167 11.062 7.747 -0.8011 2.6507 1.8176 210DOPC C2519790 6.226 11.057 7.534 0.8459 0.3914 0.1129 210DOPC H5R19791 6.268 10.955 7.546 -1.0958 -0.3786 0.8450 210DOPC H5S19792 6.292 11.116 7.467 -0.6099 2.3690 0.3438 210DOPC C2619793 6.083 11.050 7.486 0.1259 0.0503 0.7836 210DOPC H6R19794 6.032 11.145 7.512 -0.5124 -0.3418 0.9743 210DOPC H6S19795 6.034 10.970 7.546 0.9514 0.9218 2.7366 210DOPC C2719796 6.054 11.021 7.331 -0.2575 0.2757 -0.7696 210DOPC H7R19797 5.946 11.007 7.309 -0.3568 -1.7687 0.6718 210DOPC H7S19798 6.115 10.933 7.302 -0.6492 -0.3263 0.1937 210DOPC C2819799 6.083 11.153 7.258 0.0711 0.2857 -0.7395 210DOPC H8R19800 6.186 11.191 7.277 -0.7721 1.9187 0.8521 210DOPC H8S19801 6.015 11.235 7.290 0.5947 0.7910 -0.9109 210DOPC C2919802 6.055 11.132 7.112 -0.3572 0.2271 0.0840 210DOPC H9R19803 5.950 11.150 7.086 0.0000 1.3351 -0.6452 210DOPC C21019804 6.145 11.152 7.011 0.4836 0.3001 -0.1956 210DOPC H10R19805 6.115 11.122 6.909 -0.6888 -0.9256 0.4876 210DOPC C21119806 6.286 11.188 7.045 -0.5538 0.5006 0.4216 210DOPC H11R19807 6.367 11.142 6.984 -0.5216 -0.9493 1.4897 210DOPC H11S19808 6.312 11.147 7.145 1.3014 -1.0450 -0.6215 210DOPC C21219809 6.299 11.340 7.022 -0.4442 -0.7772 -0.2166 210DOPC H12R19810 6.226 11.395 7.084 -0.6754 -2.2998 0.9233 210DOPC H12S19811 6.278 11.359 6.915 -2.7499 -1.3195 0.0834 210DOPC C21319812 6.438 11.394 7.047 0.1386 1.3668 0.0856 210DOPC H13R19813 6.442 11.505 7.044 0.7896 1.3361 -0.5114 210DOPC H13S19814 6.506 11.362 6.966 0.8453 0.5192 0.9805 210DOPC C21419815 6.500 11.339 7.181 -0.6795 -0.5353 -0.4402 210DOPC H14R19816 6.607 11.372 7.183 -0.6477 -0.6172 -0.8657 210DOPC H14S19817 6.514 11.229 7.176 -1.8224 -0.7664 0.7850 210DOPC C21519818 6.432 11.390 7.309 -0.2032 -0.0002 0.8590 210DOPC H15R19819 6.331 11.344 7.315 -0.1855 -0.2713 -0.5934 210DOPC H15S19820 6.416 11.498 7.290 1.2417 -0.2494 -2.3863 210DOPC C21619821 6.517 11.371 7.437 0.2535 0.1356 0.7258 210DOPC H16R19822 6.624 11.392 7.419 0.4162 -1.0945 0.1438 210DOPC H16S19823 6.529 11.262 7.458 0.3977 -0.3090 -1.3893 210DOPC C21719824 6.469 11.448 7.559 0.6151 -0.3232 -0.2892 210DOPC H17R19825 6.542 11.432 7.641 0.3152 2.9216 0.7300 210DOPC H17S19826 6.368 11.414 7.590 0.1716 -0.5215 -1.8620 210DOPC C21819827 6.462 11.607 7.546 0.3373 0.4690 0.2298 210DOPC H18R19828 6.553 11.648 7.499 0.6461 -1.5618 -1.0350 210DOPC H18S19829 6.430 11.653 7.643 -1.2029 1.2050 -0.5875 210DOPC H18T19830 6.383 11.629 7.471 -1.6661 -1.2877 1.7013 210DOPC C3319831 5.779 10.884 7.866 0.6275 0.0144 -0.6966 210DOPC H3X19832 5.858 10.813 7.898 0.2730 0.4233 1.1849 210DOPC H3Y19833 5.733 10.856 7.768 -3.4391 2.7239 0.1995 210DOPC C3419834 5.659 10.895 7.968 0.3042 0.5010 -0.0870 210DOPC H4X19835 5.599 10.984 7.943 -1.2314 -0.4625 0.0656 210DOPC H4Y19836 5.697 10.916 8.071 0.4823 -2.2426 0.5001 210DOPC C3519837 5.573 10.765 7.988 -0.0889 -0.4697 0.0487 210DOPC H5X19838 5.491 10.787 8.061 -0.0270 -0.9780 0.2784 210DOPC H5Y19839 5.638 10.684 8.027 -0.0014 -1.0655 -1.3076 210DOPC C3619840 5.509 10.716 7.855 0.4011 -0.0043 -0.2229 210DOPC H6X19841 5.440 10.791 7.811 -0.1222 -2.0222 -3.1327 210DOPC H6Y19842 5.579 10.688 7.774 -0.0055 -0.9741 -0.2610 210DOPC C3719843 5.421 10.584 7.853 0.1495 0.7954 0.5797 210DOPC H7X19844 5.425 10.549 7.748 -1.0457 -0.1838 0.8329 210DOPC H7Y19845 5.465 10.510 7.923 1.1128 1.8074 1.0742 210DOPC C3819846 5.275 10.610 7.879 -0.2035 -0.5757 -0.7979 210DOPC H8X19847 5.242 10.682 7.801 2.0382 1.8880 0.3769 210DOPC H8Y19848 5.257 10.669 7.971 -1.0962 -1.6760 -0.2447 210DOPC C3919849 5.192 10.485 7.892 0.5116 -0.2203 -0.1963 210DOPC H9X19850 5.219 10.423 7.979 0.1753 1.7509 1.3683 210DOPC C31019851 5.083 10.460 7.820 0.4035 -0.2246 -0.3347 210DOPC H10X19852 5.028 10.369 7.846 0.8867 -0.2575 0.6119 210DOPC C31119853 5.024 10.545 7.712 -0.5971 0.2615 0.8474 210DOPC H11X19854 5.050 10.508 7.611 -2.6012 0.4689 0.1986 210DOPC H11Y19855 5.062 10.649 7.718 1.6052 -0.5032 1.0301 210DOPC C31219856 4.872 10.560 7.703 0.6974 -0.2459 -0.4931 210DOPC H12X19857 4.843 10.640 7.774 -0.6301 -0.3767 -0.8583 210DOPC H12Y19858 4.819 10.470 7.739 1.1310 -0.2718 0.0824 210DOPC C31319859 4.818 10.588 7.560 -0.6262 0.1666 -0.1969 210DOPC H13X19860 4.854 10.500 7.502 0.3704 -0.3878 1.2042 210DOPC H13Y19861 4.709 10.567 7.553 -0.6679 0.3361 -0.0472 210DOPC C31419862 4.857 10.718 7.494 -0.0614 0.1976 -0.0317 210DOPC H14X19863 4.800 10.805 7.535 -1.5304 -1.3778 1.4071 210DOPC H14Y19864 4.963 10.739 7.522 -0.4666 -0.0577 1.8139 210DOPC C31519865 4.837 10.713 7.344 0.2666 0.3325 0.1667 210DOPC H15X19866 4.739 10.667 7.318 0.5681 -0.1940 -0.0253 210DOPC H15Y19867 4.907 10.645 7.293 1.5656 2.5504 -1.1376 210DOPC C31619868 4.871 10.852 7.281 0.0806 0.2203 0.0726 210DOPC H16X19869 4.890 10.832 7.173 -1.3993 -0.8638 -0.0124 210DOPC H16Y19870 4.785 10.920 7.300 1.4383 1.8826 0.5392 210DOPC C31719871 5.000 10.922 7.332 -0.6809 -0.6695 0.2196 210DOPC H17X19872 4.994 10.953 7.438 1.4172 0.8697 -0.0292 210DOPC H17Y19873 5.092 10.860 7.322 -1.1522 -1.5643 1.3053 210DOPC C31819874 5.035 11.050 7.250 0.5565 0.5157 -0.0895 210DOPC H18X19875 5.132 11.093 7.280 0.4812 -0.3571 1.5007 210DOPC H18Y19876 5.025 11.047 7.139 0.4952 0.1616 -0.0775 210DOPC H18Z19877 4.956 11.125 7.273 -0.8875 -0.5347 -1.3764 211DOPC 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H11A19895 10.600 2.166 8.166 0.8190 1.0626 0.2162 211DOPC H11B19896 10.732 2.154 8.284 -0.9171 0.0185 0.1092 211DOPC P19897 10.654 1.902 8.370 0.3162 -0.1969 -0.2032 211DOPC O1319898 10.581 1.776 8.341 0.3235 -0.0364 -0.2232 211DOPC O1419899 10.687 1.923 8.512 -0.4175 0.3679 0.0931 211DOPC O1219900 10.573 2.018 8.310 0.1497 -0.3016 0.3332 211DOPC O1119901 10.784 1.904 8.285 0.5480 -0.5376 0.3730 211DOPC C119902 10.850 1.777 8.256 -1.1813 -0.2779 0.4517 211DOPC HA19903 10.845 1.705 8.340 0.6260 -0.7279 0.2191 211DOPC HB19904 10.959 1.797 8.247 -1.1767 -0.7272 -0.7689 211DOPC C219905 10.801 1.709 8.127 0.9805 -0.2097 -0.4114 211DOPC HS19906 10.701 1.662 8.136 0.8002 -0.1076 -1.7587 211DOPC O2119907 10.905 1.632 8.069 -0.5189 0.0440 -0.1767 211DOPC C2119908 10.911 1.503 8.105 -0.7047 0.7424 0.1226 211DOPC O2219909 10.842 1.456 8.192 0.2966 -0.3250 -0.2697 211DOPC C2219910 11.018 1.433 8.027 -0.8877 0.3937 -0.3224 211DOPC H2R19911 11.046 1.340 8.080 -0.6723 -0.1113 -1.3001 211DOPC H2S19912 11.108 1.498 8.033 1.1450 -1.7714 -3.9340 211DOPC C319913 10.776 1.821 8.019 -0.3684 -0.2346 -0.3641 211DOPC HX19914 10.862 1.890 8.012 -0.7901 0.3728 0.2810 211DOPC HY19915 10.682 1.875 8.043 -0.6109 -1.3182 1.3481 211DOPC O3119916 10.741 1.744 7.903 0.0099 0.6374 -0.4421 211DOPC C3119917 10.723 1.833 7.798 0.3037 -0.2541 0.0367 211DOPC O3219918 10.752 1.949 7.801 -0.4693 0.5202 -0.0838 211DOPC C3219919 10.669 1.757 7.673 0.0664 -0.4209 -0.1579 211DOPC H2X19920 10.738 1.680 7.633 0.0590 0.0570 -1.1263 211DOPC H2Y19921 10.576 1.706 7.707 0.3353 0.0253 1.3055 211DOPC C2319922 10.977 1.403 7.883 0.4201 0.3440 -0.1931 211DOPC H3R19923 10.991 1.493 7.818 -0.7642 0.6766 -0.0166 211DOPC H3S19924 10.867 1.390 7.882 0.4898 -0.9524 2.5429 211DOPC C2419925 11.049 1.287 7.816 -0.3674 -0.2891 -0.8669 211DOPC H4R19926 10.984 1.261 7.730 0.5291 1.7885 -2.2439 211DOPC H4S19927 11.073 1.201 7.882 -0.1437 -1.2146 -2.1428 211DOPC C2519928 11.177 1.321 7.737 -0.3001 -0.3753 -0.4072 211DOPC H5R19929 11.158 1.394 7.655 -1.0981 -1.1700 -0.9559 211DOPC H5S19930 11.206 1.222 7.696 1.7545 0.1176 -0.2215 211DOPC C2619931 11.297 1.382 7.820 -0.0615 -0.1244 -0.4619 211DOPC H6R19932 11.293 1.343 7.924 1.7605 3.2341 1.0408 211DOPC H6S19933 11.270 1.490 7.826 -0.2454 -0.2406 0.9185 211DOPC C2719934 11.428 1.349 7.747 0.9022 -0.0427 0.4950 211DOPC H7R19935 11.424 1.418 7.660 0.6954 0.3868 0.8417 211DOPC H7S19936 11.425 1.248 7.701 -0.0996 -0.1033 0.6816 211DOPC C2819937 11.561 1.375 7.819 0.2766 0.8927 -0.1008 211DOPC H8R19938 11.642 1.339 7.752 0.2210 -0.5072 0.5539 211DOPC H8S19939 11.563 1.304 7.905 4.1216 -2.1312 -2.3802 211DOPC C2919940 11.580 1.511 7.865 -0.2567 0.5673 0.2807 211DOPC H9R19941 11.499 1.547 7.931 0.3672 0.3001 1.2185 211DOPC C21019942 11.683 1.597 7.835 -0.4654 -0.4726 -0.3194 211DOPC H10R19943 11.687 1.690 7.894 -1.2632 -0.5775 -0.0873 211DOPC C21119944 11.803 1.569 7.744 -0.4044 -0.0284 -1.0007 211DOPC H11R19945 11.830 1.462 7.746 -0.7842 -0.1091 -0.0158 211DOPC H11S19946 11.889 1.620 7.792 0.1174 0.5175 -2.4434 211DOPC C21219947 11.781 1.615 7.604 0.1410 -0.2229 -0.3084 211DOPC H12R19948 11.866 1.607 7.532 -0.7782 -2.2395 -1.2367 211DOPC H12S19949 11.767 1.725 7.615 -0.7304 -0.5683 3.7236 211DOPC C21319950 11.672 1.535 7.527 0.0684 -0.1161 1.4372 211DOPC H13R19951 11.574 1.549 7.578 -0.2608 1.7545 0.3442 211DOPC H13S19952 11.690 1.427 7.550 -1.1397 -0.3163 1.4995 211DOPC C21419953 11.667 1.560 7.377 -0.0506 -0.3857 -0.1267 211DOPC H14R19954 11.770 1.574 7.338 -0.0773 2.9130 0.6419 211DOPC H14S19955 11.625 1.659 7.348 -1.4165 -0.8427 0.2167 211DOPC C21519956 11.583 1.460 7.292 -0.6654 0.2337 0.5350 211DOPC H15R19957 11.639 1.366 7.308 -1.8066 -0.3083 1.5008 211DOPC H15S19958 11.588 1.484 7.184 0.2976 -2.8670 -0.2110 211DOPC C21619959 11.445 1.422 7.344 -0.1836 -0.7710 -0.0170 211DOPC H16R19960 11.373 1.506 7.341 -1.4903 -1.8247 0.6868 211DOPC H16S19961 11.437 1.394 7.451 -1.9678 -0.5949 -0.0695 211DOPC C21719962 11.385 1.307 7.263 0.1816 0.1061 -0.7793 211DOPC H17R19963 11.458 1.223 7.262 1.3720 1.1097 -0.7569 211DOPC H17S19964 11.365 1.345 7.160 -2.1266 1.7442 0.1771 211DOPC C21819965 11.259 1.254 7.336 -0.0738 0.4044 0.2692 211DOPC H18R19966 11.205 1.185 7.268 0.4280 0.1250 0.1504 211DOPC H18S19967 11.190 1.327 7.383 -0.7481 -0.5137 0.7312 211DOPC H18T19968 11.296 1.196 7.423 -0.7654 -0.3067 0.0915 211DOPC C3319969 10.643 1.868 7.565 0.1759 0.5050 -0.0964 211DOPC H3X19970 10.731 1.925 7.528 -0.1258 -0.4849 -2.5385 211DOPC H3Y19971 10.572 1.945 7.603 -0.2201 0.2053 -0.2256 211DOPC C3419972 10.562 1.813 7.446 -0.0327 0.1649 -0.5352 211DOPC H4X19973 10.495 1.897 7.420 1.1513 1.2992 -0.0619 211DOPC H4Y19974 10.496 1.731 7.482 0.2981 0.4002 0.6479 211DOPC C3519975 10.650 1.772 7.326 -0.3648 -0.1287 -0.0071 211DOPC H5X19976 10.714 1.687 7.360 -0.1947 1.3594 3.9297 211DOPC H5Y19977 10.724 1.851 7.300 -0.6565 0.8578 1.9767 211DOPC C3619978 10.561 1.747 7.197 -0.8674 0.3893 -1.0658 211DOPC H6X19979 10.494 1.834 7.181 -0.7970 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292DOPC H8Y31164 5.404 0.974 5.469 -1.0023 0.1538 -3.5764 292DOPC C3931165 5.392 0.773 5.564 -0.6052 0.2360 0.5351 292DOPC H9X31166 5.368 0.669 5.540 3.7197 -0.9584 0.5671 292DOPC C31031167 5.431 0.806 5.687 0.2074 0.2041 -0.2924 292DOPC H10X31168 5.426 0.725 5.761 0.2122 0.3508 -0.1310 292DOPC C31131169 5.492 0.935 5.732 0.3266 -0.3080 -0.0385 292DOPC H11X31170 5.495 1.017 5.656 -0.2945 0.5332 0.8140 292DOPC H11Y31171 5.592 0.921 5.778 0.2360 -2.4080 -0.3890 292DOPC C31231172 5.394 0.989 5.839 0.3253 0.2995 -0.0707 292DOPC H12X31173 5.387 0.920 5.926 0.4192 0.2887 -0.0722 292DOPC H12Y31174 5.294 0.994 5.792 0.2884 -0.3006 -0.0574 292DOPC C31331175 5.432 1.123 5.898 -0.0460 -0.2638 -0.3118 292DOPC H13X31176 5.532 1.116 5.944 0.3223 0.1434 -1.0267 292DOPC H13Y31177 5.421 1.192 5.811 0.1838 -1.1666 -1.0767 292DOPC C31431178 5.329 1.179 6.002 0.1690 0.2327 -0.0099 292DOPC H14X31179 5.312 1.096 6.074 3.0121 -0.3998 0.0352 292DOPC H14Y31180 5.377 1.260 6.061 -1.6507 1.0600 0.4358 292DOPC C31531181 5.200 1.236 5.937 -0.3888 -0.4110 0.1323 292DOPC H15X31182 5.160 1.169 5.858 -0.0819 -1.4249 0.8067 292DOPC H15Y31183 5.233 1.326 5.881 0.2182 0.1475 1.3261 292DOPC C31631184 5.093 1.263 6.040 -0.0053 -0.3075 -0.0416 292DOPC H16X31185 5.065 1.165 6.083 -1.3404 0.1100 0.0812 292DOPC H16Y31186 5.151 1.318 6.118 -1.7996 0.1189 1.0325 292DOPC C31731187 4.975 1.343 5.987 0.3025 -0.4102 -0.4945 292DOPC H17X31188 4.899 1.346 6.068 -0.3480 -0.2809 -1.0934 292DOPC H17Y31189 4.995 1.452 5.983 -0.9151 -0.0691 1.6188 292DOPC C31831190 4.930 1.280 5.856 -0.0485 0.0134 -0.8821 292DOPC H18X31191 4.991 1.318 5.771 0.4203 1.2046 -0.0296 292DOPC H18Y31192 4.929 1.169 5.861 2.6315 -0.0137 2.9998 292DOPC H18Z31193 4.824 1.309 5.836 -0.1239 -0.7107 -1.6033 293DOPC N31194 10.797 0.624 4.892 -0.4410 0.0288 -0.3643 293DOPC C1231195 10.683 0.729 4.914 -0.2765 -0.2472 -0.1728 293DOPC H12A31196 10.610 0.707 4.837 1.3107 1.2397 -2.2290 293DOPC H12B31197 10.708 0.833 4.897 -0.4130 0.4374 3.1789 293DOPC 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H6S31249 10.626 0.765 6.142 -0.7858 0.6607 -1.8081 293DOPC C2731250 10.769 0.893 6.232 -0.4317 -0.2474 0.4329 293DOPC H7R31251 10.711 0.988 6.226 -0.3421 -0.2503 -0.8743 293DOPC H7S31252 10.870 0.932 6.208 0.0780 0.3668 3.2694 293DOPC C2831253 10.757 0.834 6.374 0.2496 0.5813 -0.2058 293DOPC H8R31254 10.657 0.787 6.382 0.4482 -0.5906 -3.2387 293DOPC H8S31255 10.758 0.923 6.440 -2.1014 -0.2247 1.0079 293DOPC C2931256 10.857 0.734 6.413 0.5348 0.2478 1.3998 293DOPC H9R31257 10.921 0.711 6.326 0.2233 -2.4548 1.8101 293DOPC C21031258 10.868 0.666 6.528 -0.4007 -0.2213 0.1863 293DOPC H10R31259 10.957 0.602 6.539 0.0771 0.5263 0.8265 293DOPC C21131260 10.779 0.685 6.647 0.0502 0.0442 -0.1282 293DOPC H11R31261 10.761 0.585 6.694 2.6454 -0.2739 0.3582 293DOPC H11S31262 10.690 0.749 6.631 -0.1030 -0.2228 -0.3454 293DOPC C21231263 10.859 0.746 6.756 0.4418 -0.6028 -1.1383 293DOPC H12R31264 10.909 0.838 6.719 -3.5114 1.1977 -2.6201 293DOPC H12S31265 10.941 0.678 6.785 0.2731 -0.4979 -0.4080 293DOPC C21331266 10.781 0.761 6.889 0.8498 0.1823 0.8893 293DOPC H13R31267 10.730 0.668 6.923 1.0505 -0.4092 -0.3678 293DOPC H13S31268 10.700 0.832 6.859 -0.2226 -2.0758 -2.1585 293DOPC C21431269 10.861 0.835 6.999 0.2723 -0.2144 -0.5092 293DOPC H14R31270 10.912 0.922 6.954 -1.5173 1.0876 -0.1629 293DOPC H14S31271 10.939 0.763 7.031 0.1803 0.0608 0.3512 293DOPC C21531272 10.771 0.883 7.114 -0.4953 -0.4503 -0.2850 293DOPC H15R31273 10.705 0.802 7.151 0.8190 -1.2474 0.3797 293DOPC H15S31274 10.707 0.955 7.058 -0.0550 2.1711 2.3401 293DOPC C21631275 10.848 0.972 7.213 -0.1712 0.4844 0.0351 293DOPC H16R31276 10.773 1.033 7.267 -0.4414 -0.4756 0.7773 293DOPC H16S31277 10.916 1.042 7.159 0.1629 1.6682 1.8920 293DOPC C21731278 10.918 0.885 7.320 -0.4647 0.0766 -0.6192 293DOPC H17R31279 11.002 0.823 7.281 -1.3805 -1.0208 -0.8787 293DOPC H17S31280 10.835 0.823 7.360 -0.0836 -0.3079 -0.4155 293DOPC C21831281 10.970 0.968 7.442 0.0945 0.0476 -0.0327 293DOPC H18R31282 10.894 1.038 7.482 1.4079 2.2825 -1.2099 293DOPC H18S31283 11.060 1.031 7.421 1.2139 -1.5453 -0.2099 293DOPC H18T31284 11.000 0.899 7.524 2.2413 1.7527 0.7425 293DOPC C3331285 10.338 1.199 5.605 0.0699 -0.1007 0.2742 293DOPC H3X31286 10.240 1.186 5.554 -0.6201 -0.7311 1.6978 293DOPC H3Y31287 10.335 1.297 5.658 0.7209 0.3191 -0.4440 293DOPC C3431288 10.356 1.083 5.697 0.9767 -0.5398 -0.0576 293DOPC H4X31289 10.440 1.025 5.654 1.4505 1.1638 -1.5259 293DOPC H4Y31290 10.263 1.022 5.702 -0.8350 1.9690 -1.1133 293DOPC C3531291 10.384 1.123 5.843 0.1956 -0.1096 0.3932 293DOPC H5X31292 10.344 1.226 5.855 -0.1172 -0.3855 1.9496 293DOPC H5Y31293 10.493 1.133 5.856 0.1166 -1.8337 2.9754 293DOPC C3631294 10.353 1.021 5.949 -0.0527 0.2413 1.0240 293DOPC H6X31295 10.242 1.015 5.957 -0.0902 -1.1956 -0.1300 293DOPC H6Y31296 10.396 0.922 5.925 -1.2237 0.2054 -1.1594 293DOPC C3731297 10.400 1.058 6.089 0.6866 -0.5022 0.6127 293DOPC H7X31298 10.510 1.074 6.089 1.0874 -2.7083 2.4263 293DOPC H7Y31299 10.355 1.156 6.114 0.5569 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427DOPC H6X49787 8.751 2.452 4.904 0.9079 -1.5543 -0.2405 427DOPC H6Y49788 8.913 2.522 4.951 -0.7759 -1.5016 1.8574 427DOPC C3749789 8.758 2.578 5.088 -0.4385 0.1728 1.3198 427DOPC H7X49790 8.796 2.678 5.118 -1.5173 0.7018 0.9577 427DOPC H7Y49791 8.647 2.582 5.078 -0.5851 -2.6404 0.9046 427DOPC C3849792 8.781 2.471 5.201 0.7856 0.2196 -0.3152 427DOPC H8X49793 8.883 2.428 5.201 0.3693 -0.8623 0.9485 427DOPC H8Y49794 8.723 2.384 5.163 -0.4670 -0.2949 2.5085 427DOPC C3949795 8.739 2.522 5.336 0.4984 0.2843 -0.1256 427DOPC H9X49796 8.632 2.528 5.359 0.9561 0.9016 2.0783 427DOPC C31049797 8.821 2.554 5.439 0.3860 -0.4819 0.1601 427DOPC H10X49798 8.783 2.599 5.532 -0.4160 -2.4395 0.8232 427DOPC C31149799 8.968 2.568 5.424 -0.1594 0.2471 -0.1190 427DOPC H11X49800 8.995 2.662 5.371 0.1692 -0.1539 -0.6756 427DOPC H11Y49801 9.000 2.486 5.357 -0.4720 0.3836 -0.4375 427DOPC C31249802 9.044 2.544 5.555 -0.1443 -0.8132 0.5220 427DOPC H12X49803 8.995 2.600 5.638 0.6579 0.6105 0.0559 427DOPC H12Y49804 9.148 2.579 5.541 0.1216 -1.6408 0.3699 427DOPC C31349805 9.032 2.405 5.611 0.5709 0.7109 -0.4825 427DOPC H13X49806 8.926 2.373 5.620 0.5644 0.5405 -1.0978 427DOPC H13Y49807 9.086 2.346 5.533 0.0038 0.4319 -0.6667 427DOPC C31449808 9.106 2.369 5.737 -0.4401 -0.4881 -0.3182 427DOPC H14X49809 9.215 2.374 5.718 -0.2616 -3.1596 -0.3068 427DOPC H14Y49810 9.079 2.433 5.824 1.8214 -2.1981 1.8241 427DOPC C31549811 9.083 2.224 5.791 -0.3907 -0.4380 0.4742 427DOPC H15X49812 9.154 2.202 5.874 -1.8377 -1.1342 1.5781 427DOPC H15Y49813 9.104 2.157 5.705 -2.0595 0.1905 -0.4412 427DOPC C31649814 8.940 2.194 5.844 0.0180 0.2044 -0.7768 427DOPC H16X49815 8.866 2.227 5.768 0.6049 0.0260 -1.4383 427DOPC H16Y49816 8.926 2.085 5.858 1.4302 -0.0504 -1.2052 427DOPC C31749817 8.889 2.272 5.971 0.2104 -0.0310 -0.3027 427DOPC H17X49818 8.871 2.379 5.949 -1.5706 -0.3885 -0.7607 427DOPC H17Y49819 8.789 2.228 5.991 1.0564 -1.2479 1.5433 427DOPC C31849820 8.969 2.241 6.093 0.0445 -0.4348 -0.2194 427DOPC H18X49821 8.929 2.291 6.184 1.9629 -1.5151 1.2857 427DOPC H18Y49822 8.963 2.133 6.117 -0.5829 -0.4487 -0.4276 427DOPC H18Z49823 9.074 2.277 6.082 0.6447 -2.4939 -1.8153 428DOPC N49824 10.117 8.480 4.503 0.1093 -0.5984 -0.0431 428DOPC C1249825 10.104 8.533 4.641 -0.1484 -0.2932 0.5120 428DOPC H12A49826 10.196 8.521 4.697 -1.0892 3.0031 3.0937 428DOPC H12B49827 10.035 8.471 4.697 -0.5470 1.9270 2.6715 428DOPC C1349828 10.000 8.501 4.412 0.2272 0.2251 0.2238 428DOPC H13A49829 9.995 8.603 4.376 -0.7582 0.1520 0.1279 428DOPC H13B49830 10.000 8.439 4.324 -2.2517 -0.2576 0.5011 428DOPC H13C49831 9.909 8.476 4.464 0.9129 -0.8527 0.9484 428DOPC C1449832 10.141 8.333 4.500 1.7017 -0.1213 -0.5842 428DOPC H14A49833 10.171 8.290 4.406 1.6645 -2.0410 0.2348 428DOPC H14B49834 10.220 8.296 4.565 1.4283 1.1379 0.5147 428DOPC H14C49835 10.046 8.292 4.531 0.6134 0.7923 -2.5529 428DOPC C1549836 10.243 8.535 4.441 0.2189 0.4717 -0.3751 428DOPC H15A49837 10.326 8.513 4.508 1.9186 0.6183 -2.3241 428DOPC H15B49838 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5.859 3.9116 2.5757 1.4091 431DOPC C21650319 3.796 11.753 5.798 -0.2000 0.0571 0.1624 431DOPC H16R50320 3.813 11.686 5.886 0.1293 -0.2188 -0.1087 431DOPC H16S50321 3.833 11.693 5.712 0.8927 2.5247 -1.1670 431DOPC C21750322 3.642 11.778 5.791 0.2854 0.5067 -0.4301 431DOPC H17R50323 3.618 11.885 5.776 1.4514 0.9309 0.5488 431DOPC H17S50324 3.587 11.752 5.884 -2.2641 4.5672 -0.5411 431DOPC C21850325 3.586 11.705 5.666 0.0652 -0.1218 -0.2225 431DOPC H18R50326 3.477 11.726 5.658 -0.1718 -1.1379 0.2013 431DOPC H18S50327 3.598 11.595 5.664 -1.1546 -0.2646 -1.6629 431DOPC H18T50328 3.648 11.743 5.582 -1.9551 0.2450 -1.6408 431DOPC C3350329 4.402 11.291 4.940 -0.6451 0.0777 -0.2989 431DOPC H3X50330 4.504 11.319 4.974 -1.4910 2.4706 0.5002 431DOPC H3Y50331 4.401 11.234 4.844 -0.5766 -0.6655 0.1320 431DOPC C3450332 4.356 11.199 5.055 -0.4897 0.6665 0.2714 431DOPC H4X50333 4.427 11.113 5.053 0.8042 1.6847 1.3255 431DOPC H4Y50334 4.254 11.159 5.033 1.0910 -3.2297 -0.7428 431DOPC C3550335 4.344 11.260 5.193 -0.4911 0.1720 -0.1462 431DOPC H5X50336 4.241 11.301 5.199 -0.5170 0.0953 -0.0719 431DOPC H5Y50337 4.418 11.343 5.204 -0.4576 0.1454 -0.1772 431DOPC C3650338 4.366 11.161 5.302 -0.2384 0.2503 -0.7817 431DOPC H6X50339 4.457 11.102 5.279 0.9362 0.2165 3.1047 431DOPC H6Y50340 4.396 11.210 5.398 1.9188 -0.1812 -1.1850 431DOPC C3750341 4.251 11.072 5.321 -0.1077 -0.1774 -0.3514 431DOPC H7X50342 4.167 11.145 5.312 0.5880 0.8879 1.3341 431DOPC H7Y50343 4.246 11.009 5.230 1.0718 -1.3803 0.3712 431DOPC C3850344 4.242 11.008 5.461 -0.0977 0.4204 -0.3329 431DOPC H8X50345 4.339 10.957 5.479 0.3310 1.9284 2.0978 431DOPC H8Y50346 4.177 10.922 5.432 1.2528 -1.1492 1.1216 431DOPC C3950347 4.213 11.101 5.576 -0.2714 0.7122 -0.8961 431DOPC H9X50348 4.219 11.210 5.561 1.0553 0.7587 -0.1396 431DOPC C31050349 4.150 11.069 5.692 -1.3082 -0.0583 0.0206 431DOPC H10X50350 4.144 11.150 5.766 2.6508 4.7375 -4.0974 431DOPC C31150351 4.105 10.935 5.723 0.3006 0.4719 -0.0364 431DOPC H11X50352 4.189 10.862 5.718 1.3494 1.6845 -0.5922 431DOPC H11Y50353 4.028 10.916 5.646 1.8763 0.4875 -1.6747 431DOPC C31250354 4.026 10.936 5.855 0.3251 -0.1721 0.4544 431DOPC H12X50355 3.989 10.832 5.866 0.9192 -0.5215 -0.6191 431DOPC H12Y50356 3.944 11.011 5.847 0.0216 -0.6660 -1.6416 431DOPC C31350357 4.111 10.944 5.986 0.0475 0.7794 -0.0407 431DOPC H13X50358 4.206 10.892 5.960 -0.1964 0.2003 0.2025 431DOPC H13Y50359 4.125 11.053 6.000 1.5730 0.6590 -0.4646 431DOPC C31450360 4.036 10.877 6.106 -0.5539 -0.4378 -0.3144 431DOPC H14X50361 4.091 10.908 6.197 -1.8590 2.4376 -0.4198 431DOPC H14Y50362 3.937 10.926 6.109 -0.5212 -0.3744 -0.2757 431DOPC C31550363 4.025 10.729 6.105 -0.1816 1.1525 0.6434 431DOPC H15X50364 4.130 10.693 6.098 -0.3090 0.9510 -0.3307 431DOPC H15Y50365 3.977 10.690 6.013 0.1223 0.1837 0.8787 431DOPC C31650366 3.954 10.669 6.223 0.1711 -0.1417 -0.3687 431DOPC H16X50367 3.996 10.712 6.316 0.3615 0.5449 -0.7664 431DOPC H16Y50368 3.846 10.697 6.229 0.4337 0.8899 -0.2182 431DOPC C31750369 3.953 10.512 6.214 -0.0498 0.3655 0.5173 431DOPC H17X50370 3.914 10.466 6.121 2.0741 -0.2094 -0.1492 431DOPC H17Y50371 4.059 10.480 6.225 -0.2193 -0.6409 -0.5656 431DOPC C31850372 3.869 10.441 6.319 -0.0522 -0.8979 0.0400 431DOPC H18X50373 3.886 10.331 6.328 1.0265 -0.8890 -1.3783 431DOPC H18Y50374 3.887 10.474 6.423 0.1788 -2.0481 0.3797 431DOPC H18Z50375 3.764 10.460 6.287 -0.5088 1.8318 2.7280 432DOPC N50376 2.714 1.384 4.229 -0.3925 0.7166 0.1349 432DOPC C1250377 2.691 1.523 4.271 -0.5625 -0.1098 -0.5572 432DOPC H12A50378 2.750 1.536 4.360 -1.5021 1.6924 -0.1359 432DOPC H12B50379 2.590 1.539 4.308 -0.2335 -1.2380 0.9059 432DOPC C1350380 2.653 1.289 4.331 -0.6078 0.3790 -0.3291 432DOPC H13A50381 2.666 1.187 4.297 3.1190 0.9336 -1.0345 432DOPC H13B50382 2.710 1.291 4.422 -1.3615 -0.0599 0.1663 432DOPC H13C50383 2.551 1.319 4.352 -0.3932 1.5552 -0.9006 432DOPC C1450384 2.861 1.366 4.209 -0.1004 -0.0319 0.5396 432DOPC H14A50385 2.875 1.267 4.170 -0.0790 -0.2881 1.1780 432DOPC H14B50386 2.905 1.445 4.150 0.3197 -0.1463 0.6947 432DOPC H14C50387 2.920 1.369 4.300 2.3795 -0.5736 -0.9540 432DOPC C1550388 2.649 1.356 4.098 0.0695 -0.2823 -0.1678 432DOPC H15A50389 2.658 1.442 4.033 1.2088 -0.3248 -0.0783 432DOPC H15B50390 2.548 1.319 4.110 0.8464 -2.1784 0.8532 432DOPC H15C50391 2.716 1.292 4.044 -0.0792 -0.9990 0.4818 432DOPC C1150392 2.725 1.635 4.176 -0.4201 -0.2512 -0.2431 432DOPC H11A50393 2.737 1.729 4.234 0.9066 -0.7601 0.3689 432DOPC H11B50394 2.824 1.620 4.127 -0.1828 -0.3180 0.2410 432DOPC P50395 2.485 1.712 4.126 0.0301 -0.0407 -0.2638 432DOPC O1350396 2.365 1.656 4.058 0.0499 0.1955 0.2728 432DOPC O1450397 2.510 1.858 4.118 -0.0079 -0.4041 -0.1940 432DOPC O1250398 2.617 1.640 4.084 -0.6696 0.2574 -0.4624 432DOPC O1150399 2.457 1.675 4.281 0.4998 -0.5227 -0.6204 432DOPC C150400 2.379 1.773 4.357 -0.1150 -0.4984 0.1502 432DOPC HA50401 2.312 1.724 4.431 -1.8030 -1.8653 -2.1493 432DOPC HB50402 2.321 1.844 4.294 0.9448 -0.4270 -0.7669 432DOPC C250403 2.463 1.861 4.452 -0.5951 -0.5978 -0.0701 432DOPC HS50404 2.542 1.910 4.391 -1.4872 1.9282 0.6648 432DOPC O2150405 2.508 1.772 4.555 -0.0963 -0.3251 0.0398 432DOPC C2150406 2.634 1.791 4.589 0.3281 0.9283 0.3447 432DOPC O2250407 2.710 1.874 4.545 -0.2454 0.4844 0.2260 432DOPC C2250408 2.672 1.682 4.688 0.3757 0.0307 0.0799 432DOPC H2R50409 2.695 1.590 4.630 -1.3291 -0.3670 -0.0002 432DOPC H2S50410 2.579 1.663 4.745 -0.8882 1.4276 -1.4008 432DOPC C350411 2.377 1.972 4.517 -0.0850 0.6221 -0.8468 432DOPC HX50412 2.340 2.033 4.432 1.8796 2.2677 -0.5991 432DOPC HY50413 2.452 2.032 4.573 0.7950 -1.9380 0.9027 432DOPC O3150414 2.277 1.921 4.612 -0.3320 -0.1415 -0.0464 432DOPC C3150415 2.203 2.004 4.682 0.8641 -0.3502 -0.4452 432DOPC O3250416 2.202 2.124 4.680 0.8872 -0.1363 0.3008 432DOPC C3250417 2.102 1.911 4.749 -0.3500 0.1116 0.0132 432DOPC H2X50418 2.075 1.831 4.677 0.3066 1.9945 -2.4666 432DOPC H2Y50419 2.161 1.866 4.832 -1.5007 -1.3502 0.0744 432DOPC C2350420 2.782 1.732 4.787 -0.0763 0.0823 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C2950438 2.559 1.970 5.345 -0.2691 -0.5734 0.6828 432DOPC H9R50439 2.457 1.951 5.309 -0.1008 1.2819 -0.9055 432DOPC C21050440 2.603 1.909 5.455 -0.3132 0.4339 -0.6715 432DOPC H10R50441 2.534 1.837 5.501 -0.8947 0.6839 -1.1423 432DOPC C21150442 2.741 1.918 5.528 0.3819 0.0349 -0.7220 432DOPC H11R50443 2.811 1.992 5.486 0.7595 -0.6249 -1.2753 432DOPC H11S50444 2.777 1.813 5.519 -0.0177 -0.0776 -1.0199 432DOPC C21250445 2.730 1.959 5.672 -0.5025 -0.3610 -0.6887 432DOPC H12R50446 2.672 1.889 5.736 1.5592 -0.7847 0.8235 432DOPC H12S50447 2.689 2.061 5.678 -0.5280 -0.3358 -1.2168 432DOPC C21350448 2.872 1.953 5.736 -0.4589 -0.3815 0.3735 432DOPC H13R50449 2.932 2.019 5.671 1.4853 -1.2423 1.2111 432DOPC H13S50450 2.897 1.847 5.712 -0.8990 -1.2140 3.1820 432DOPC C21450451 2.884 1.994 5.884 -0.4594 0.1142 0.0752 432DOPC H14R50452 2.846 2.097 5.902 1.1075 0.4001 2.0592 432DOPC H14S50453 2.988 1.980 5.918 -0.2030 -0.6347 -0.9714 432DOPC C21550454 2.803 1.901 5.978 0.3470 0.0059 -0.5048 432DOPC H15R50455 2.838 1.795 5.971 -1.7232 -0.9517 2.2010 432DOPC H15S50456 2.695 1.907 5.955 0.3783 2.9443 -0.2866 432DOPC C21650457 2.810 1.944 6.126 0.0878 0.1554 -0.2594 432DOPC H16R50458 2.775 2.048 6.145 0.9172 0.2297 0.9991 432DOPC H16S50459 2.910 1.949 6.175 -1.8975 1.0064 4.2325 432DOPC C21750460 2.724 1.854 6.218 0.3827 -0.1674 0.6840 432DOPC H17R50461 2.732 1.746 6.194 -0.0291 -0.7534 2.9245 432DOPC H17S50462 2.620 1.881 6.191 1.1361 1.4181 -0.8029 432DOPC C21850463 2.749 1.869 6.365 0.2306 -0.0096 -0.3434 432DOPC H18R50464 2.727 1.972 6.399 0.9468 0.2367 -0.6074 432DOPC H18S50465 2.855 1.840 6.383 0.2637 0.1273 -0.3179 432DOPC H18T50466 2.672 1.810 6.419 -0.5586 -2.2121 -3.5594 432DOPC C3350467 1.976 1.985 4.800 -0.0865 0.0856 0.0104 432DOPC H3X50468 1.920 2.047 4.726 -1.3074 -2.0636 -0.9546 432DOPC H3Y50469 2.001 2.056 4.882 -2.6906 1.7235 -0.5164 432DOPC C3450470 1.867 1.891 4.847 0.3556 0.7600 0.3905 432DOPC H4X50471 1.839 1.833 4.757 1.3670 2.6390 -1.2082 432DOPC H4Y50472 1.777 1.948 4.880 0.6644 2.4881 -1.5299 432DOPC C3550473 1.901 1.813 4.970 -0.0012 1.0049 -0.1440 432DOPC H5X50474 1.957 1.876 5.042 1.3244 -1.7479 1.4106 432DOPC H5Y50475 1.978 1.737 4.946 -1.8206 -0.4524 -1.6915 432DOPC C3650476 1.777 1.754 5.048 -0.8449 0.4869 -0.1388 432DOPC H6X50477 1.689 1.821 5.046 -0.0683 1.5916 0.8963 432DOPC H6Y50478 1.742 1.670 4.985 0.7726 -0.5825 0.3161 432DOPC C3750479 1.800 1.708 5.193 -0.3133 0.1103 0.2682 432DOPC H7X50480 1.891 1.644 5.201 -0.9545 -1.1599 -1.8541 432DOPC H7Y50481 1.834 1.791 5.259 0.0086 1.0146 -0.9850 432DOPC C3850482 1.689 1.621 5.245 0.5199 -0.6076 -0.5054 432DOPC H8X50483 1.717 1.549 5.325 1.3744 1.1085 0.7986 432DOPC H8Y50484 1.666 1.547 5.165 0.1023 -1.5629 0.4764 432DOPC C3950485 1.575 1.715 5.291 0.2729 0.4323 -0.3774 432DOPC H9X50486 1.566 1.811 5.237 1.3559 0.6207 -0.2477 432DOPC C31050487 1.490 1.699 5.391 0.2835 0.0954 -0.4550 432DOPC H10X50488 1.420 1.782 5.409 0.1434 -0.1959 0.3997 432DOPC C31150489 1.475 1.592 5.496 -0.3911 -0.2341 0.2755 432DOPC H11X50490 1.480 1.634 5.599 -1.8490 0.3025 0.1482 432DOPC H11Y50491 1.553 1.513 5.483 -0.1675 -0.1849 1.2353 432DOPC C31250492 1.338 1.522 5.499 0.1742 0.0063 0.0242 432DOPC H12X50493 1.265 1.604 5.516 -0.8925 -0.8648 -0.2677 432DOPC H12Y50494 1.324 1.455 5.586 -1.7874 1.1716 0.6691 432DOPC C31350495 1.306 1.445 5.370 -0.3760 0.4799 -0.1644 432DOPC H13X50496 1.203 1.405 5.365 0.4089 -1.5719 -1.3786 432DOPC H13Y50497 1.313 1.515 5.283 -0.6006 1.3911 0.5338 432DOPC C31450498 1.402 1.328 5.338 0.0772 0.0437 0.0382 432DOPC H14X50499 1.507 1.361 5.322 -0.3149 1.2338 -0.1131 432DOPC H14Y50500 1.399 1.257 5.424 -0.7230 1.0031 0.8228 432DOPC C31550501 1.369 1.267 5.200 -0.0510 -0.4711 -0.3922 432DOPC H15X50502 1.367 1.351 5.127 -0.2244 -0.0456 0.0991 432DOPC H15Y50503 1.262 1.235 5.198 -0.2901 0.3253 -0.9133 432DOPC C31650504 1.449 1.154 5.142 -0.2731 0.3979 -0.2659 432DOPC H16X50505 1.404 1.098 5.057 0.5729 -1.4514 0.4513 432DOPC H16Y50506 1.537 1.202 5.093 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435DOPC H4Y50886 1.730 0.387 5.341 0.0924 -0.5274 0.3335 435DOPC C3550887 1.523 0.294 5.368 0.1133 0.9324 -0.0265 435DOPC H5X50888 1.547 0.217 5.292 0.3990 -0.4448 1.4096 435DOPC H5Y50889 1.415 0.314 5.348 0.0397 -0.2419 -0.8966 435DOPC C3650890 1.533 0.244 5.513 0.2007 0.1918 0.7511 435DOPC H6X50891 1.640 0.215 5.526 0.2870 0.6085 0.9662 435DOPC H6Y50892 1.518 0.332 5.579 1.7004 1.7400 -0.8637 435DOPC C3750893 1.448 0.122 5.534 -0.1349 0.4374 0.3438 435DOPC H7X50894 1.434 0.069 5.438 -0.4740 0.9013 0.1277 435DOPC H7Y50895 1.494 0.047 5.601 1.0564 0.2972 -0.6096 435DOPC C3850896 1.303 0.147 5.587 -0.1646 -0.0437 -0.0663 435DOPC H8X50897 1.237 0.206 5.521 -1.9327 0.9907 2.4360 435DOPC H8Y50898 1.321 0.201 5.683 -0.0203 0.7073 -0.5097 435DOPC C3950899 1.236 11.907 5.612 -0.2140 -0.6935 0.5157 435DOPC H9X50900 1.237 11.831 5.533 0.5245 1.5086 -1.7302 435DOPC C31050901 1.158 11.879 5.718 -0.2433 0.5227 0.7338 435DOPC H10X50902 1.115 11.779 5.731 -0.7736 0.6089 -0.2982 435DOPC C31150903 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468DOPC C31255460 2.617 3.527 5.990 0.0241 -0.1952 0.1415 468DOPC H12X55461 2.515 3.483 5.999 1.2948 -3.3020 0.7852 468DOPC H12Y55462 2.629 3.632 6.025 -0.7175 -0.4057 1.0670 468DOPC C31355463 2.712 3.458 6.093 -0.4925 -0.1785 0.3821 468DOPC H13X55464 2.725 3.351 6.064 -1.4875 -1.1432 3.1822 468DOPC H13Y55465 2.812 3.504 6.085 -0.0386 -1.3565 -1.3007 468DOPC C31455466 2.662 3.461 6.242 -0.1550 -0.0444 1.1701 468DOPC H14X55467 2.569 3.402 6.252 0.7365 -1.2214 2.9265 468DOPC H14Y55468 2.741 3.414 6.305 -0.1147 -0.4468 0.8191 468DOPC C31555469 2.638 3.609 6.288 0.3767 0.2306 0.1448 468DOPC H15X55470 2.552 3.648 6.229 0.4330 -1.5593 -1.1964 468DOPC H15Y55471 2.728 3.671 6.273 0.9502 -0.9219 -1.5303 468DOPC C31655472 2.599 3.618 6.438 -0.1738 0.3668 -0.0762 468DOPC H16X55473 2.516 3.690 6.452 -1.2843 -1.0942 1.2073 468DOPC H16Y55474 2.567 3.516 6.468 0.5647 0.0732 -0.2431 468DOPC C31755475 2.704 3.674 6.528 -0.5501 -0.2459 0.1335 468DOPC H17X55476 2.802 3.626 6.508 0.8089 1.5437 2.1072 468DOPC H17Y55477 2.717 3.780 6.498 -1.8406 -0.0998 0.0225 468DOPC C31855478 2.665 3.684 6.677 -0.6401 0.9111 0.4467 468DOPC H18X55479 2.577 3.752 6.673 -2.9684 -1.8469 1.3797 468DOPC H18Y55480 2.626 3.586 6.713 -3.5124 1.8724 0.1990 468DOPC H18Z55481 2.748 3.725 6.738 -0.2004 -1.2194 1.3742 469DOPC N55482 5.162 0.395 4.159 -0.1669 -0.0236 -0.4881 469DOPC C1255483 5.126 0.500 4.272 0.9034 0.2731 -0.0584 469DOPC H12A55484 5.019 0.513 4.276 0.7296 -1.0418 -0.0981 469DOPC H12B55485 5.165 0.595 4.238 1.2439 0.0728 -0.2332 469DOPC C1355486 5.156 0.252 4.198 0.3873 -0.0356 -0.0915 469DOPC H13A55487 5.153 0.185 4.113 4.0829 1.1438 -1.3572 469DOPC H13B55488 5.243 0.225 4.256 -0.4349 -0.2296 1.0812 469DOPC H13C55489 5.070 0.240 4.262 -1.0039 2.9912 -1.2084 469DOPC C1455490 5.300 0.423 4.099 0.1609 -0.5858 0.7660 469DOPC H14A55491 5.311 0.382 4.000 -0.6191 0.8760 0.0377 469DOPC H14B55492 5.325 0.528 4.092 -1.6359 -0.2541 -3.8691 469DOPC H14C55493 5.371 0.387 4.173 -0.6811 -1.4874 1.1502 469DOPC 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5.554 1.4279 -1.3995 0.5017 469DOPC C31255598 5.668 10.973 5.476 -0.1672 0.4009 -0.6517 469DOPC H12X55599 5.594 10.901 5.518 2.4637 -0.8208 2.3653 469DOPC H12Y55600 5.751 10.899 5.472 -0.7823 -0.5054 1.7207 469DOPC C31355601 5.647 11.018 5.335 1.4960 -0.3073 0.0385 469DOPC H13X55602 5.635 10.927 5.273 0.4415 -0.1205 -0.0501 469DOPC H13Y55603 5.557 11.084 5.328 2.9357 1.7223 -0.3099 469DOPC C31455604 5.762 11.087 5.261 1.0995 -0.0673 0.1412 469DOPC H14X55605 5.799 11.179 5.312 1.1991 -1.1995 2.2194 469DOPC H14Y55606 5.859 11.034 5.258 2.9776 3.0331 1.2480 469DOPC C31555607 5.727 11.129 5.115 0.1653 0.1652 1.0136 469DOPC H15X55608 5.649 11.208 5.110 1.2270 1.2208 0.4448 469DOPC H15Y55609 5.701 11.045 5.046 2.8262 1.5440 -1.9251 469DOPC C31655610 5.854 11.193 5.056 0.3084 -0.5499 0.3472 469DOPC H16X55611 5.894 11.260 5.135 -0.2697 0.5065 -0.2230 469DOPC H16Y55612 5.923 11.113 5.022 -0.5199 -0.5850 -1.3620 469DOPC C31755613 5.840 11.292 4.941 0.0762 -0.1629 -0.2321 469DOPC H17X55614 5.945 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5.108 1.3735 -1.8443 2.6774 471DOPC C21055822 3.319 7.851 5.120 -0.4237 0.3705 -0.3809 471DOPC H10R55823 3.329 7.778 5.038 -0.9642 1.9197 -1.8871 471DOPC C21155824 3.189 7.856 5.182 0.4335 -0.0806 -0.8307 471DOPC H11R55825 3.114 7.834 5.102 0.9328 -0.0160 -1.3276 471DOPC H11S55826 3.170 7.960 5.216 1.8762 0.0376 -0.3203 471DOPC C21255827 3.178 7.756 5.301 -0.4561 -0.1449 0.1301 471DOPC H12R55828 3.090 7.792 5.358 1.0158 -0.1120 2.4777 471DOPC H12S55829 3.269 7.768 5.363 -1.1750 -1.7585 1.5822 471DOPC C21355830 3.175 7.611 5.255 -0.2997 -0.0814 -0.1512 471DOPC H13R55831 3.265 7.594 5.193 -0.0709 1.1105 -0.1718 471DOPC H13S55832 3.089 7.599 5.186 0.5225 2.6575 -1.8073 471DOPC C21455833 3.176 7.509 5.366 -0.4669 -0.8301 -0.7754 471DOPC H14R55834 3.163 7.412 5.313 0.4128 -2.0038 1.0369 471DOPC H14S55835 3.099 7.516 5.446 -1.2906 -0.0261 -1.6134 471DOPC C21555836 3.320 7.505 5.427 0.9480 1.0162 -0.7548 471DOPC H15R55837 3.340 7.600 5.481 -1.4238 0.3823 1.3823 471DOPC H15S55838 3.390 7.477 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5.044 -0.4991 0.5833 0.7241 481DOPC H4X57233 7.693 2.086 5.082 0.0331 0.2294 0.2826 481DOPC H4Y57234 7.688 2.189 4.940 -2.4193 3.4021 1.4170 481DOPC C3557235 7.657 2.289 5.132 -0.5076 0.0073 0.2518 481DOPC H5X57236 7.547 2.298 5.124 -1.1287 -3.1931 2.8344 481DOPC H5Y57237 7.694 2.389 5.101 -1.5117 0.6733 1.1253 481DOPC C3657238 7.691 2.279 5.283 -0.9723 0.8276 0.0289 481DOPC H6X57239 7.668 2.178 5.322 0.0187 0.8656 0.7476 481DOPC H6Y57240 7.800 2.297 5.294 0.2234 -3.8065 -1.7728 481DOPC C3757241 7.606 2.373 5.375 0.0101 0.3958 0.2718 481DOPC H7X57242 7.622 2.475 5.337 0.5796 -0.4833 -1.9837 481DOPC H7Y57243 7.501 2.339 5.359 0.6016 -0.1433 -3.0241 481DOPC C3857244 7.647 2.362 5.527 -0.5814 0.0382 0.8743 481DOPC H8X57245 7.736 2.424 5.553 0.6196 -1.3466 0.2073 481DOPC H8Y57246 7.667 2.255 5.550 -1.8783 -0.6434 -0.9512 481DOPC C3957247 7.549 2.418 5.616 0.2555 -0.1964 0.5556 481DOPC H9X57248 7.525 2.525 5.603 -2.3651 -0.1356 4.2483 481DOPC C31057249 7.472 2.351 5.704 0.1732 0.8759 -0.2556 481DOPC H10X57250 7.427 2.412 5.783 0.1816 -0.9746 1.2321 481DOPC C31157251 7.473 2.206 5.758 0.0641 0.3600 0.3393 481DOPC H11X57252 7.563 2.155 5.718 0.1302 -0.2362 1.2275 481DOPC H11Y57253 7.381 2.162 5.715 0.7769 -0.5425 -0.3110 481DOPC C31257254 7.473 2.178 5.909 0.0016 -0.6517 0.0736 481DOPC H12X57255 7.391 2.229 5.964 0.1334 -0.4051 0.0431 481DOPC H12Y57256 7.563 2.212 5.965 0.1414 -1.0970 0.1278 481DOPC C31357257 7.451 2.029 5.945 -0.6044 0.2221 -0.6745 481DOPC H13X57258 7.356 1.996 5.899 -0.7473 0.5927 -0.6467 481DOPC H13Y57259 7.531 1.979 5.885 0.3803 -0.2650 0.9760 481DOPC C31457260 7.459 1.983 6.093 0.7370 -0.2394 0.2327 481DOPC H14X57261 7.502 1.881 6.098 -0.6449 -0.9367 -1.2054 481DOPC H14Y57262 7.520 2.054 6.152 -0.0439 0.9288 -0.3187 481DOPC C31557263 7.336 1.982 6.171 0.3261 0.8409 0.2115 481DOPC H15X57264 7.281 1.899 6.122 0.9500 1.2769 -1.3081 481DOPC H15Y57265 7.269 2.069 6.153 0.1825 0.7747 0.4294 481DOPC C31657266 7.350 1.940 6.318 0.2113 -0.0741 -0.1468 481DOPC H16X57267 7.408 2.024 6.361 0.5390 1.3287 -3.1343 481DOPC H16Y57268 7.250 1.932 6.367 0.6578 0.3301 0.8587 481DOPC C31757269 7.414 1.798 6.336 0.0826 -0.7733 -0.7516 481DOPC H17X57270 7.350 1.730 6.275 1.3980 -1.8068 -1.0255 481DOPC H17Y57271 7.520 1.793 6.304 1.3269 -1.1836 3.0005 481DOPC C31857272 7.397 1.740 6.472 -0.1232 0.4373 -0.6441 481DOPC H18X57273 7.465 1.785 6.546 -0.7932 1.6854 -0.7581 481DOPC H18Y57274 7.294 1.744 6.513 0.4200 -0.7117 0.9340 481DOPC H18Z57275 7.420 1.633 6.451 -0.8345 0.3752 -1.1569 482DOPC N57276 3.152 11.119 4.777 -0.0293 0.2276 -0.3148 482DOPC C1257277 3.303 11.154 4.802 0.3575 -0.1307 -0.5284 482DOPC H12A57278 3.348 11.185 4.708 -1.6797 0.7534 -1.2786 482DOPC H12B57279 3.346 11.058 4.825 -0.2172 -0.9524 -2.5847 482DOPC C1357280 3.091 11.091 4.912 -0.0307 0.1156 0.1934 482DOPC H13A57281 2.983 11.094 4.913 -0.0276 1.8731 -0.7185 482DOPC H13B57282 3.136 11.003 4.958 2.0135 0.8789 -0.2307 482DOPC H13C57283 3.118 11.168 4.983 0.8211 0.5090 -0.5393 482DOPC C1457284 3.130 11.010 4.686 -0.1823 -0.1572 -0.6940 482DOPC H14A57285 3.025 10.990 4.669 0.2439 -3.5708 0.0227 482DOPC H14B57286 3.178 11.028 4.591 -0.1581 0.7357 -0.5264 482DOPC H14C57287 3.165 10.922 4.736 -0.6375 0.1031 0.1016 482DOPC C1557288 3.095 11.244 4.714 0.3439 -0.0777 0.2248 482DOPC H15A57289 3.108 11.319 4.790 -2.4349 0.5543 0.1923 482DOPC H15B57290 2.992 11.232 4.683 1.0602 -0.7705 -2.1078 482DOPC H15C57291 3.147 11.265 4.622 0.2247 -0.1467 0.1394 482DOPC C1157292 3.341 11.264 4.906 0.0844 -0.8109 -0.5338 482DOPC H11A57293 3.282 11.245 4.999 -0.1414 0.1203 -0.4730 482DOPC H11B57294 3.447 11.251 4.936 0.0144 -0.3077 -0.0437 482DOPC P57295 3.399 11.451 4.745 0.1394 0.2210 -0.1025 482DOPC O1357296 3.379 11.599 4.761 0.2992 0.4260 -0.0299 482DOPC O1457297 3.357 11.390 4.618 0.4282 0.0601 0.0587 482DOPC O1257298 3.311 11.382 4.851 0.4751 0.2998 -0.0457 482DOPC O1157299 3.541 11.416 4.785 0.1029 0.1694 -0.2977 482DOPC C157300 3.626 11.514 4.836 -0.1411 1.0238 0.1329 482DOPC HA57301 3.611 11.538 4.943 0.6793 1.4397 0.1601 482DOPC HB57302 3.623 11.604 4.771 1.4842 0.0341 -1.4195 482DOPC C257303 3.775 11.468 4.828 -0.5928 0.1259 -0.3506 482DOPC HS57304 3.801 11.443 4.723 0.6728 1.9490 -0.5253 482DOPC O2157305 3.793 11.350 4.912 -0.1651 -0.3539 -0.1122 482DOPC C2157306 3.912 11.281 4.904 -0.5171 0.1408 -1.1460 482DOPC O2257307 4.001 11.312 4.827 0.4651 0.4927 0.4596 482DOPC C2257308 3.924 11.172 5.010 -0.4978 0.3888 -0.8432 482DOPC H2R57309 3.830 11.175 5.069 -0.6381 -0.2431 -1.0324 482DOPC H2S57310 4.020 11.184 5.066 0.2006 -3.3359 -1.0019 482DOPC C357311 3.880 11.581 4.862 0.2003 0.8156 0.5339 482DOPC HX57312 3.851 11.656 4.785 0.1590 0.2491 -0.0101 482DOPC HY57313 3.988 11.554 4.859 -0.0148 -0.1394 0.9171 482DOPC O3157314 3.845 11.645 4.983 0.3474 -0.4937 0.0208 482DOPC C3157315 3.945 11.718 5.034 -0.3467 0.4476 -0.0532 482DOPC O3257316 4.059 11.721 4.993 0.1863 -0.0261 -0.2498 482DOPC C3257317 3.892 11.778 5.166 -0.9667 -0.1303 0.8039 482DOPC H2X57318 3.973 11.849 5.194 0.8510 0.3899 -4.6092 482DOPC H2Y57319 3.800 11.837 5.146 -0.6690 0.2525 0.5430 482DOPC C2357320 3.935 11.033 4.939 0.0373 -0.1585 -0.1579 482DOPC H3R57321 4.015 11.050 4.864 0.0911 2.7212 0.4288 482DOPC H3S57322 3.835 11.017 4.894 -0.0889 2.2132 -0.8603 482DOPC C2457323 3.965 10.919 5.041 0.2833 -0.6784 0.6146 482DOPC H4R57324 4.067 10.924 5.083 -0.0895 0.3232 1.4528 482DOPC H4S57325 3.962 10.824 4.984 1.2560 -0.7540 0.6734 482DOPC C2557326 3.889 10.916 5.169 0.1481 0.2656 -0.1220 482DOPC H5R57327 3.784 10.888 5.144 -0.2598 1.5991 0.0236 482DOPC H5S57328 3.882 11.017 5.214 -0.4144 0.2467 -0.1637 482DOPC C2657329 3.940 10.811 5.268 0.2627 -0.3545 -0.5563 482DOPC H6R57330 4.047 10.834 5.289 -0.6718 2.0064 2.1965 482DOPC H6S57331 3.928 10.710 5.223 -0.9844 0.3029 -1.7906 482DOPC C2757332 3.861 10.816 5.403 -0.3874 0.4721 -0.6319 482DOPC H7R57333 3.757 10.780 5.388 -0.5930 -0.4488 2.4073 482DOPC H7S57334 3.862 10.919 5.444 -0.3731 0.0653 0.4061 482DOPC C2857335 3.940 10.727 5.507 -0.1417 -0.0551 0.8690 482DOPC H8R57336 3.892 10.744 5.606 0.9466 1.0795 1.2377 482DOPC H8S57337 4.046 10.759 5.513 0.8921 -2.4098 -2.1450 482DOPC C2957338 3.960 10.580 5.475 -0.1512 -0.8282 0.2831 482DOPC H9R57339 3.997 10.564 5.372 1.7616 1.8529 0.4380 482DOPC C21057340 3.951 10.475 5.557 0.0480 0.4949 0.5339 482DOPC H10R57341 3.961 10.378 5.505 1.3448 -0.5667 2.5821 482DOPC C21157342 3.903 10.479 5.696 -0.1788 -0.1534 -0.4154 482DOPC H11R57343 3.793 10.467 5.699 -0.1787 -0.0329 1.2633 482DOPC H11S57344 3.920 10.580 5.740 -0.3805 -0.3517 0.1233 482DOPC C21257345 3.979 10.386 5.801 0.8193 -0.2742 -0.2019 482DOPC H12R57346 3.988 10.439 5.899 -0.1664 -1.3858 0.5165 482DOPC H12S57347 4.084 10.360 5.776 1.0500 -0.4151 0.8313 482DOPC C21357348 3.896 10.255 5.823 -0.7548 -0.9577 -0.3997 482DOPC H13R57349 3.901 10.188 5.734 -1.7777 0.3498 -1.4767 482DOPC H13S57350 3.793 10.293 5.841 0.2022 0.7653 1.9641 482DOPC C21457351 3.941 10.186 5.953 0.7895 0.8546 -0.2143 482DOPC H14R57352 3.908 10.248 6.039 -3.1894 -0.4482 -0.5924 482DOPC H14S57353 4.051 10.177 5.964 0.6982 -2.0790 -0.6621 482DOPC C21557354 3.884 10.042 5.976 0.3842 0.1395 0.0008 482DOPC H15R57355 3.898 9.993 5.878 1.3716 -2.6211 1.4177 482DOPC H15S57356 3.776 10.040 6.001 -0.2720 2.4718 -2.1927 482DOPC C21657357 3.961 9.963 6.088 -0.2286 -0.6638 0.6408 482DOPC H16R57358 3.939 10.025 6.178 -2.4018 -0.1197 -0.2082 482DOPC H16S57359 4.071 9.970 6.074 -0.3732 -0.0997 -0.2659 482DOPC C21757360 3.907 9.818 6.115 0.0030 -0.4943 0.9619 482DOPC H17R57361 3.800 9.828 6.089 0.0211 -0.0640 1.0344 482DOPC H17S57362 3.915 9.782 6.219 2.4619 -0.2021 0.9385 482DOPC C21857363 3.973 9.718 6.013 -0.1858 -0.4069 0.4475 482DOPC H18R57364 4.079 9.706 6.042 0.1441 0.2152 -0.4421 482DOPC H18S57365 3.976 9.755 5.908 0.8984 1.8905 1.2113 482DOPC H18T57366 3.924 9.621 6.032 0.6744 -0.5882 1.8160 482DOPC C3357367 3.866 11.682 5.282 0.4943 0.3686 -0.5444 482DOPC H3X57368 3.777 11.620 5.256 0.2161 0.5207 0.0327 482DOPC H3Y57369 3.833 11.732 5.376 -0.0780 -0.6983 -0.1580 482DOPC C3457370 3.990 11.594 5.318 0.0285 -0.2953 0.0932 482DOPC H4X57371 4.083 11.654 5.322 -0.7830 1.0012 0.2840 482DOPC H4Y57372 4.004 11.532 5.227 0.7989 1.5302 -1.0974 482DOPC C3557373 3.974 11.501 5.439 -0.8221 -0.0259 -0.8779 482DOPC H5X57374 3.958 11.560 5.531 -1.0434 -1.1709 -0.1703 482DOPC H5Y57375 4.070 11.447 5.452 0.0884 1.6268 -0.4882 482DOPC C3657376 3.862 11.394 5.421 -0.1710 -0.4935 -0.9204 482DOPC H6X57377 3.766 11.441 5.392 -0.0727 -0.4874 -1.2433 482DOPC H6Y57378 3.895 11.327 5.339 2.5708 1.7570 -1.8291 482DOPC C3757379 3.852 11.320 5.551 0.1743 -0.4713 0.6510 482DOPC H7X57380 3.947 11.266 5.573 0.7477 1.2057 2.6487 482DOPC H7Y57381 3.832 11.390 5.635 1.3349 -0.9388 1.3435 482DOPC C3857382 3.731 11.221 5.549 -0.2661 0.0123 -0.2360 482DOPC H8X57383 3.727 11.169 5.451 0.5816 -3.2351 1.2967 482DOPC H8Y57384 3.643 11.287 5.564 0.1860 0.0750 2.5856 482DOPC C3957385 3.736 11.126 5.667 0.2092 -0.3562 -0.1465 482DOPC H9X57386 3.766 11.025 5.635 -1.1034 -0.7948 -0.0534 482DOPC C31057387 3.680 11.140 5.786 -0.5743 0.4515 0.2424 482DOPC H10X57388 3.708 11.062 5.858 2.9959 0.9199 -0.4317 482DOPC C31157389 3.599 11.255 5.833 0.1656 -0.1377 -0.3124 482DOPC H11X57390 3.519 11.215 5.899 0.8380 -1.0113 0.0067 482DOPC H11Y57391 3.551 11.319 5.756 0.0605 2.2549 1.6447 482DOPC C31257392 3.682 11.354 5.911 -0.1180 0.2529 -1.1109 482DOPC H12X57393 3.605 11.429 5.941 -0.8281 -0.6830 -0.5358 482DOPC H12Y57394 3.765 11.400 5.854 1.7352 -1.0917 0.4027 482DOPC C31357395 3.756 11.306 6.040 -0.4149 0.6357 0.2005 482DOPC H13X57396 3.833 11.233 6.009 -1.1797 0.0951 -0.4455 482DOPC H13Y57397 3.816 11.394 6.073 0.7131 0.3597 -1.0299 482DOPC C31457398 3.668 11.258 6.155 1.0158 0.0019 1.0902 482DOPC H14X57399 3.619 11.345 6.204 -1.2635 -1.2080 1.1145 482DOPC H14Y57400 3.576 11.205 6.123 0.7689 0.5958 0.8049 482DOPC C31557401 3.748 11.175 6.260 0.2698 -0.2209 0.0087 482DOPC H15X57402 3.827 11.247 6.292 -1.5607 1.9664 -0.0668 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0.993 7.479 5.736 -1.9362 1.0559 1.0145 489DOPC H15S58322 0.815 7.442 5.785 -1.7130 -2.0735 -0.0065 489DOPC C21658323 0.943 7.270 5.731 0.3866 -0.7698 1.2190 489DOPC H16R58324 0.878 7.198 5.786 0.0240 -0.7769 0.7889 489DOPC H16S58325 1.047 7.235 5.746 1.1334 0.1541 -1.2953 489DOPC C21758326 0.915 7.263 5.581 -0.4380 0.2139 0.0568 489DOPC H17R58327 1.013 7.261 5.528 -0.7841 0.0723 -0.5944 489DOPC H17S58328 0.853 7.348 5.544 1.0631 0.9202 -0.9569 489DOPC C21858329 0.836 7.141 5.526 0.5331 0.2663 -0.0456 489DOPC H18R58330 0.734 7.146 5.568 1.0551 -1.4260 1.5365 489DOPC H18S58331 0.884 7.043 5.547 1.2940 0.6451 0.0263 489DOPC H18T58332 0.824 7.162 5.417 -0.4025 -0.5472 -0.1133 489DOPC C3358333 0.934 7.968 5.189 0.4654 -0.1927 -0.3411 489DOPC H3X58334 1.025 7.937 5.133 0.1630 1.3522 -1.7524 489DOPC H3Y58335 0.863 7.886 5.166 -0.1638 -0.9907 3.6684 489DOPC C3458336 0.965 7.973 5.339 0.4912 -0.0299 0.0617 489DOPC H4X58337 0.915 8.055 5.395 2.8744 0.4210 1.6804 489DOPC H4Y58338 1.072 7.999 5.352 0.8189 1.3544 -3.9668 489DOPC C3558339 0.917 7.845 5.411 -0.1660 -0.6404 0.1521 489DOPC H5X58340 0.969 7.764 5.355 4.3920 2.7483 -1.0866 489DOPC H5Y58341 0.807 7.835 5.398 -0.1202 1.1990 -2.3523 489DOPC C3658342 0.955 7.827 5.559 0.5284 -0.7012 0.4091 489DOPC H6X58343 0.941 7.724 5.599 3.8171 -1.0838 0.8467 489DOPC H6Y58344 1.063 7.851 5.555 0.1791 0.8763 -0.2075 489DOPC C3758345 0.881 7.923 5.654 0.3183 0.8366 -0.1596 489DOPC H7X58346 0.904 7.882 5.755 -0.8965 0.1306 -0.1514 489DOPC H7Y58347 0.920 8.027 5.646 -1.5045 1.8034 2.1590 489DOPC C3858348 0.724 7.915 5.644 -0.3515 0.3586 0.0051 489DOPC H8X58349 0.699 7.809 5.623 1.4181 0.0761 -0.8731 489DOPC H8Y58350 0.698 7.971 5.551 1.9013 -2.4077 -2.4684 489DOPC C3958351 0.638 7.973 5.760 -0.1654 -0.1358 -0.0932 489DOPC H9X58352 0.593 8.071 5.741 -0.7015 0.2885 2.9580 489DOPC C31058353 0.596 7.908 5.872 0.6312 -0.4598 -0.5094 489DOPC H10X58354 0.524 7.957 5.938 -1.0890 -3.4930 0.0565 489DOPC C31158355 0.637 7.768 5.924 -0.2312 -0.3717 0.1208 489DOPC H11X58356 0.711 7.723 5.855 -1.0671 0.1071 -1.1281 489DOPC H11Y58357 0.556 7.695 5.943 0.0219 -0.0285 2.8261 489DOPC C31258358 0.701 7.799 6.059 -0.7338 -0.1670 -0.5600 489DOPC H12X58359 0.790 7.864 6.044 -0.5070 0.0321 1.3862 489DOPC H12Y58360 0.747 7.705 6.098 -0.7174 -0.5472 -1.4594 489DOPC C31358361 0.605 7.852 6.170 -0.5783 -0.3767 -0.2286 489DOPC H13X58362 0.587 7.960 6.148 -2.0728 -0.5722 -0.0539 489DOPC H13Y58363 0.510 7.795 6.178 -1.0924 0.7346 2.6739 489DOPC C31458364 0.668 7.846 6.304 0.4203 0.3262 -0.2194 489DOPC H14X58365 0.602 7.897 6.377 0.2889 -0.2364 0.0612 489DOPC H14Y58366 0.682 7.740 6.337 -0.5125 0.5138 0.8333 489DOPC C31558367 0.794 7.936 6.320 -0.0203 -0.3514 -0.8759 489DOPC H15X58368 0.760 8.040 6.300 0.2572 -0.1002 -0.0870 489DOPC H15Y58369 0.876 7.913 6.248 1.4035 2.2204 -0.1929 489DOPC C31658370 0.848 7.934 6.463 -0.2212 -0.5652 -0.0682 489DOPC H16X58371 0.772 7.974 6.533 2.0481 0.2506 2.0578 489DOPC H16Y58372 0.867 7.826 6.485 -0.0648 -0.7292 -0.9583 489DOPC C31758373 0.974 8.017 6.476 -0.4585 0.8547 -0.1976 489DOPC H17X58374 0.964 8.100 6.403 -2.0994 0.0645 -0.9262 489DOPC H17Y58375 0.960 8.060 6.577 -0.7711 -1.9052 1.0132 489DOPC C31858376 1.114 7.951 6.471 -0.4360 0.2418 0.9132 489DOPC H18X58377 1.116 7.869 6.546 -0.4208 -1.9645 -1.3769 489DOPC H18Y58378 1.155 7.914 6.374 -0.9897 -0.6734 1.0144 489DOPC H18Z58379 1.190 8.022 6.509 -1.5003 0.5231 2.6396 490DOPC N58380 1.485 3.061 3.792 -0.0981 -0.4190 -0.7198 490DOPC C1258381 1.405 3.113 3.910 -0.0108 -0.0462 0.0299 490DOPC H12A58382 1.431 3.218 3.918 0.8304 0.0315 -2.6370 490DOPC H12B58383 1.434 3.052 3.994 -1.5093 -0.0626 0.5700 490DOPC C1358384 1.509 2.915 3.800 0.1987 0.0094 -0.7082 490DOPC H13A58385 1.573 2.891 3.716 -2.7050 -0.8230 -2.8287 490DOPC H13B58386 1.557 2.895 3.894 0.5571 3.8769 0.0973 490DOPC H13C58387 1.417 2.862 3.780 0.6708 -0.8629 -0.5958 490DOPC C1458388 1.612 3.136 3.798 -0.2721 -1.1275 -0.7128 490DOPC H14A58389 1.598 3.241 3.776 0.5749 -0.9627 -0.4934 490DOPC H14B58390 1.665 3.137 3.891 2.0578 2.1386 -1.8913 490DOPC H14C58391 1.676 3.100 3.719 0.7152 -0.4251 -0.2530 490DOPC C1558392 1.420 3.103 3.663 0.8911 -0.0671 0.3060 490DOPC H15A58393 1.415 3.211 3.670 2.6170 -0.0118 1.5290 490DOPC H15B58394 1.323 3.056 3.653 -0.2863 2.1883 0.4829 490DOPC H15C58395 1.483 3.071 3.581 -1.2965 -2.6339 -0.5172 490DOPC C1158396 1.255 3.111 3.907 0.0275 -0.6001 0.3369 490DOPC H11A58397 1.229 3.156 4.005 -0.3406 -1.1966 0.5159 490DOPC H11B58398 1.220 3.185 3.833 0.1482 -0.1678 0.7004 490DOPC P58399 1.211 2.879 3.999 0.1325 0.0272 0.3347 490DOPC O1358400 1.250 2.755 3.923 0.3292 -0.2472 0.5379 490DOPC O1458401 1.093 2.875 4.085 0.3008 -0.2488 0.1377 490DOPC O1258402 1.188 2.991 3.884 -0.4868 -0.1899 0.3151 490DOPC O1158403 1.332 2.925 4.088 0.2680 0.2959 0.6705 490DOPC C158404 1.404 2.828 4.170 -0.1438 0.4576 0.5621 490DOPC HA58405 1.459 2.756 4.106 0.2781 1.7678 -0.6245 490DOPC HB58406 1.329 2.772 4.230 2.0424 -1.5600 1.5172 490DOPC C258407 1.495 2.894 4.271 0.2651 0.6485 0.0537 490DOPC HS58408 1.573 2.953 4.219 2.5157 -1.4063 0.9455 490DOPC O2158409 1.535 2.795 4.364 -0.4291 -0.5676 -0.1382 490DOPC C2158410 1.667 2.801 4.401 -0.0048 1.0171 -0.5529 490DOPC O2258411 1.747 2.876 4.347 -1.3607 -0.2425 0.3341 490DOPC C2258412 1.693 2.696 4.512 0.2050 0.5013 0.6276 490DOPC H2R58413 1.666 2.603 4.457 -0.2932 1.6210 -1.1166 490DOPC H2S58414 1.610 2.695 4.586 1.8301 0.4200 2.5381 490DOPC C358415 1.413 2.999 4.354 -1.0275 0.4952 0.8052 490DOPC HX58416 1.331 2.942 4.403 -0.7571 0.8842 1.7332 490DOPC HY58417 1.375 3.081 4.289 1.7128 -0.2462 -1.9451 490DOPC O3158418 1.491 3.045 4.466 0.5216 0.0729 0.2946 490DOPC C3158419 1.550 3.171 4.454 -0.2757 0.4994 -0.2220 490DOPC O3258420 1.526 3.244 4.360 -0.3175 -0.1066 0.1080 490DOPC C3258421 1.649 3.185 4.563 -0.2968 0.0887 -0.1388 490DOPC H2X58422 1.729 3.111 4.543 -0.1011 0.6851 -1.7526 490DOPC H2Y58423 1.681 3.292 4.560 1.2636 -0.3632 -0.4620 490DOPC C2358424 1.834 2.690 4.570 0.2531 -0.1861 -0.1586 490DOPC H3R58425 1.877 2.779 4.619 -2.6296 0.4836 1.3851 490DOPC H3S58426 1.900 2.665 4.484 -1.1753 -2.7119 -0.6235 490DOPC C2458427 1.838 2.588 4.686 0.2705 0.4770 0.3899 490DOPC H4R58428 1.801 2.495 4.638 -0.5217 1.1247 -0.2730 490DOPC H4S58429 1.769 2.630 4.762 1.2164 1.2897 0.8255 490DOPC C2558430 1.983 2.554 4.745 0.6131 0.2431 -0.3981 490DOPC H5R58431 2.042 2.645 4.771 1.3563 -0.1261 -0.7393 490DOPC H5S58432 2.049 2.491 4.681 -0.5991 0.2250 -1.6653 490DOPC C2658433 1.954 2.466 4.868 0.3681 0.0796 0.0290 490DOPC H6R58434 1.901 2.372 4.844 1.0290 -0.9008 2.1304 490DOPC H6S58435 1.887 2.517 4.940 -1.2887 -2.7482 0.6193 490DOPC C2758436 2.085 2.412 4.934 0.1501 0.0531 -0.0343 490DOPC H7R58437 2.149 2.489 4.980 0.4578 0.2262 -0.7398 490DOPC H7S58438 2.152 2.368 4.857 0.8187 -0.7766 0.9978 490DOPC C2858439 2.067 2.305 5.045 -0.2968 -0.7675 -0.3418 490DOPC H8R58440 2.004 2.225 5.000 -1.1008 0.2449 -1.0559 490DOPC H8S58441 2.003 2.354 5.121 1.6857 1.0205 0.2505 490DOPC C2958442 2.206 2.261 5.097 0.4088 0.0360 0.0410 490DOPC H9R58443 2.295 2.304 5.048 0.2029 -0.0589 -0.4127 490DOPC C21058444 2.225 2.200 5.216 -0.1403 -0.5929 -0.3156 490DOPC H10R58445 2.327 2.175 5.249 0.5916 1.5399 -0.8222 490DOPC C21158446 2.124 2.173 5.321 0.1666 0.3897 -0.3003 490DOPC H11R58447 2.066 2.079 5.304 0.4311 0.0259 0.7309 490DOPC H11S58448 2.054 2.258 5.336 -1.3639 -1.2531 3.0300 490DOPC C21258449 2.193 2.169 5.457 0.4949 0.2693 0.2701 490DOPC H12R58450 2.217 2.273 5.488 -1.3724 0.9979 -0.6146 490DOPC H12S58451 2.278 2.098 5.467 -0.8436 -1.6950 -1.5066 490DOPC C21358452 2.098 2.107 5.562 0.5355 0.1212 0.0533 490DOPC H13R58453 2.087 1.999 5.542 -2.6311 0.3418 0.0236 490DOPC H13S58454 2.001 2.158 5.541 0.3769 -0.0322 0.4095 490DOPC C21458455 2.126 2.127 5.710 -0.2988 0.1080 -0.2734 490DOPC H14R58456 2.036 2.096 5.768 -1.7791 1.3585 -1.8165 490DOPC H14S58457 2.144 2.229 5.750 -1.3267 -0.5472 2.0912 490DOPC C21558458 2.244 2.046 5.774 -0.1665 -0.3235 -0.4847 490DOPC H15R58459 2.257 2.062 5.883 1.5194 -2.5019 -0.2770 490DOPC H15S58460 2.339 2.073 5.722 -0.6371 2.2751 -0.1014 490DOPC C21658461 2.240 1.902 5.759 0.0826 0.2507 0.1343 490DOPC H16R58462 2.236 1.874 5.651 0.4189 0.3624 0.0905 490DOPC H16S58463 2.143 1.869 5.800 1.7423 -5.6724 0.2661 490DOPC C21758464 2.349 1.824 5.829 -0.7766 -0.3288 -0.2689 490DOPC H17R58465 2.445 1.869 5.794 -2.0494 1.8951 -1.1555 490DOPC H17S58466 2.346 1.715 5.810 -2.8789 -0.0552 -2.0008 490DOPC C21858467 2.350 1.850 5.984 0.6992 -0.3749 -0.8189 490DOPC H18R58468 2.395 1.949 6.005 1.5043 -0.7695 -0.6446 490DOPC H18S58469 2.422 1.778 6.027 -0.3563 -0.5137 0.8092 490DOPC H18T58470 2.248 1.820 6.018 0.1974 0.0765 -1.8848 490DOPC C3358471 1.593 3.161 4.704 0.0831 -0.4244 -0.2949 490DOPC H3X58472 1.532 3.068 4.701 -2.2443 1.0438 -1.1323 490DOPC H3Y58473 1.531 3.247 4.736 0.5446 -0.4710 0.7755 490DOPC C3458474 1.694 3.159 4.814 -0.1893 -0.2659 -0.7772 490DOPC H4X58475 1.639 3.171 4.910 -2.8442 -4.5414 -1.4508 490DOPC H4Y58476 1.766 3.242 4.802 0.0923 -0.4814 -0.5861 490DOPC C3558477 1.766 3.022 4.838 -0.2356 0.1529 -0.3108 490DOPC H5X58478 1.817 2.987 4.746 -1.4961 2.1535 -1.8564 490DOPC H5Y58479 1.689 2.942 4.841 0.5710 -0.6275 0.0024 490DOPC C3658480 1.862 3.000 4.958 0.6362 0.2530 0.4343 490DOPC H6X58481 1.947 3.072 4.954 1.4808 -0.7616 -0.1389 490DOPC H6Y58482 1.808 3.022 5.053 -0.0582 0.2014 0.0546 490DOPC C3758483 1.918 2.860 4.970 -0.5899 -0.1781 -0.0228 490DOPC H7X58484 1.834 2.789 4.960 -2.7926 2.1463 0.8322 490DOPC H7Y58485 1.997 2.844 4.894 -0.2200 -0.5209 0.4241 490DOPC C3858486 1.998 2.846 5.102 0.0372 -0.4280 0.9407 490DOPC H8X58487 1.923 2.869 5.181 -0.8431 0.2622 -0.0798 490DOPC H8Y58488 2.075 2.926 5.100 0.2339 -0.6251 -1.5717 490DOPC C3958489 2.071 2.715 5.121 0.1450 -0.6157 -0.3596 490DOPC H9X58490 2.154 2.694 5.051 0.7637 0.6346 -0.0345 490DOPC C31058491 2.045 2.633 5.224 0.0288 0.1894 0.3759 490DOPC H10X58492 2.113 2.547 5.236 0.7790 0.7917 0.4578 490DOPC C31158493 1.942 2.631 5.335 0.1683 -0.0903 -0.7681 490DOPC H11X58494 1.892 2.533 5.327 -1.0683 0.5634 -1.2400 490DOPC H11Y58495 1.873 2.718 5.331 -1.6033 -1.3417 1.0374 490DOPC C31258496 2.005 2.644 5.477 -0.0831 -0.2751 0.9107 490DOPC H12X58497 1.921 2.630 5.548 -0.1303 -1.3208 0.6659 490DOPC H12Y58498 2.055 2.743 5.490 1.9702 -1.3382 1.5452 490DOPC C31358499 2.109 2.534 5.507 0.1963 -0.0202 0.9638 490DOPC H13X58500 2.064 2.432 5.499 1.2736 -0.5273 1.1579 490DOPC H13Y58501 2.179 2.543 5.422 0.1741 1.2739 1.0650 490DOPC C31458502 2.168 2.563 5.639 0.0674 0.4019 0.0607 490DOPC H14X58503 2.250 2.489 5.631 -1.6456 -1.5847 0.0752 490DOPC H14Y58504 2.221 2.661 5.646 -1.2137 1.0941 0.4000 490DOPC C31558505 2.079 2.528 5.762 0.1950 -0.1714 -0.4385 490DOPC H15X58506 2.027 2.433 5.736 1.7023 -0.6930 -1.6899 490DOPC H15Y58507 1.997 2.602 5.778 -1.2684 -1.4373 -1.6886 490DOPC C31658508 2.166 2.509 5.888 -0.7583 -0.5023 0.3010 490DOPC H16X58509 2.101 2.467 5.968 0.3679 -0.9734 0.9947 490DOPC H16Y58510 2.239 2.431 5.856 -1.5071 -1.1905 0.2412 490DOPC C31758511 2.256 2.636 5.934 -0.1124 0.1245 -0.5387 490DOPC H17X58512 2.308 2.604 6.027 0.0149 -0.5984 -0.8488 490DOPC H17Y58513 2.332 2.662 5.858 1.3936 -1.1192 0.4582 490DOPC C31858514 2.171 2.762 5.970 -0.3631 -0.6182 0.2623 490DOPC H18X58515 2.101 2.778 5.885 1.0974 1.4890 -0.6272 490DOPC H18Y58516 2.131 2.733 6.070 1.4410 0.1977 1.2748 490DOPC H18Z58517 2.247 2.841 5.984 2.4886 -3.4605 2.1312 491SOD SOD58518 11.766 11.300 3.929 -0.8234 0.0245 0.1331 492SOD SOD58519 6.187 11.257 1.617 -0.1615 -0.1180 0.0217 493SOD SOD58520 1.974 11.267 10.812 0.3631 -0.1682 0.0825 494SOD SOD58521 3.086 10.834 12.937 -0.2073 -0.0098 0.3006 495SOD SOD58522 1.162 8.504 4.186 -0.0617 0.0875 0.5652 496SOD SOD58523 7.453 4.109 9.219 -0.1095 -0.0203 -0.0101 497SOD SOD58524 4.184 8.570 3.947 0.6827 -0.0213 -0.1554 498SOD SOD58525 9.803 6.237 1.088 0.1895 0.4655 -0.2070 499SOD SOD58526 9.988 11.428 12.319 -0.0392 -0.0863 -0.4274 500SOD SOD58527 4.436 5.511 2.843 0.4055 -0.5493 0.4565 501SOD SOD58528 2.923 9.725 12.782 -0.5595 0.0547 -0.1957 502SOD SOD58529 5.057 8.612 9.969 0.2232 -0.3473 -0.1544 503SOD SOD58530 7.637 6.628 12.137 0.1931 0.0207 0.0825 504SOD SOD58531 7.770 5.333 1.487 -0.3400 0.3016 -0.3036 505SOD SOD58532 9.982 7.398 2.633 0.3089 0.4076 -0.2855 506SOD SOD58533 3.964 3.692 12.980 0.0940 -0.5579 0.0690 507SOD SOD58534 11.417 6.272 4.154 0.2173 -0.3496 -0.6478 508SOD SOD58535 2.614 2.636 10.724 -0.4669 0.0602 -0.3383 509SOD SOD58536 0.025 0.491 4.646 -0.5390 -0.2545 0.2195 510SOD SOD58537 3.234 7.054 4.420 -0.0684 -0.0010 0.1017 511SOD SOD58538 10.748 7.160 9.484 0.1055 0.2647 0.8763 512SOD SOD58539 3.658 4.791 2.060 0.1055 0.2481 0.0928 513SOD SOD58540 11.609 9.755 5.374 0.3231 0.3579 0.0278 514SOD SOD58541 2.030 4.171 11.831 0.2327 -0.1831 0.1030 515SOD SOD58542 7.028 7.350 1.717 0.0231 -0.5123 -0.3031 516SOD SOD58543 5.796 1.302 12.310 0.1194 -0.0080 -0.0680 517SOD SOD58544 5.368 9.604 1.355 -0.0999 0.0045 0.0992 518SOD SOD58545 7.574 11.703 11.801 -0.0128 0.4780 0.0163 519SOD SOD58546 2.475 11.274 12.947 0.1879 0.0076 -0.0334 520SOD SOD58547 2.092 10.623 1.772 0.1697 -0.1288 -0.0395 521SOD SOD58548 0.508 3.663 8.150 -0.6429 -0.0539 -0.2687 522SOD SOD58549 0.728 5.557 8.981 0.1977 -0.9830 0.1393 523SOD SOD58550 4.615 11.100 0.408 0.4437 0.2031 -0.1569 524SOD SOD58551 4.675 6.207 9.741 0.2860 0.4017 -0.5820 525SOD SOD58552 11.008 3.881 2.917 0.3065 -0.1877 -0.2755 526SOD SOD58553 10.331 10.498 8.886 -0.6415 -0.2291 -0.0488 527SOD SOD58554 2.183 9.721 12.400 0.6219 -0.0183 0.0056 528SOD SOD58555 7.031 0.313 2.757 -0.0129 -0.1113 -0.0780 529SOD SOD58556 5.372 0.612 12.527 0.9568 0.0842 -0.5606 530SOD SOD58557 5.054 8.985 1.888 0.1030 0.1537 0.3620 531SOD SOD58558 0.653 0.613 3.388 -0.3128 -0.0292 -0.3256 532SOD SOD58559 11.105 7.607 12.692 0.1917 0.2141 -0.1481 533SOD SOD58560 0.881 1.452 2.904 0.0368 0.4871 -0.1224 534SOD SOD58561 0.902 8.640 10.043 -0.4650 0.0894 -0.9225 535SOD SOD58562 9.161 0.946 9.806 -0.3769 -0.1248 0.0652 536SOD SOD58563 3.688 1.030 1.485 -0.0018 -0.9150 -0.0677 537SOD SOD58564 6.573 10.138 2.557 0.6158 0.0931 0.4370 538SOD SOD58565 1.267 11.122 9.038 -0.0227 -0.4235 0.2461 539SOD SOD58566 7.327 2.254 3.092 -0.2780 -0.7384 -0.0556 540SOD SOD58567 0.594 10.624 3.028 -0.3354 0.2852 0.1691 541SOD SOD58568 3.975 8.610 1.499 -0.4057 0.3681 0.9382 542SOD SOD58569 5.297 3.657 2.712 -0.0516 -0.4465 0.0779 543SOD SOD58570 8.357 2.635 9.341 -0.1937 0.4534 -0.4100 544SOD SOD58571 2.867 8.043 8.615 -0.0477 -0.0633 -0.1391 545SOD SOD58572 6.060 1.474 4.280 0.0689 0.2737 -0.3261 546SOD SOD58573 10.882 8.617 4.350 -0.5574 0.0805 -0.0334 547SOD SOD58574 11.698 2.924 9.539 0.1675 -0.1581 -0.0639 548SOD SOD58575 9.076 6.632 10.387 -0.4671 0.1810 -0.0470 549SOD SOD58576 5.844 10.060 1.185 -0.1415 0.2627 0.1109 550SOD SOD58577 6.629 11.357 9.591 -0.3217 0.2534 -0.0866 551SOD SOD58578 4.026 10.516 9.684 0.3340 -0.2190 -0.1934 552SOD SOD58579 4.639 7.388 1.237 -0.0719 0.3632 -0.1014 553SOD SOD58580 8.305 11.386 5.163 -0.0945 0.1440 -0.2003 554SOD SOD58581 0.531 0.181 1.686 0.0067 0.0407 -0.8210 555SOD SOD58582 9.917 4.803 4.523 -0.0292 0.0124 0.2134 556SOD SOD58583 2.725 3.502 2.888 0.3987 0.1957 0.0778 557SOD SOD58584 3.113 0.944 10.278 0.4909 0.2389 -0.2806 558SOD SOD58585 9.891 7.699 10.021 -0.5117 -0.0256 0.0750 559SOD SOD58586 2.041 7.221 0.106 -0.1687 0.1513 -0.6061 560SOD SOD58587 2.068 7.790 4.141 -0.4872 0.2798 -0.4500 561SOD SOD58588 8.954 9.235 2.554 -0.1086 -0.3797 0.1037 562SOD SOD58589 3.876 7.480 0.693 0.2990 -0.3407 0.5619 563SOD SOD58590 4.097 10.099 1.911 0.0550 -0.0385 0.0926 564SOD SOD58591 3.988 11.566 2.451 0.3974 0.1824 0.2493 565SOD SOD58592 0.764 2.417 9.562 -0.1302 -0.4934 -0.2317 566SOD SOD58593 7.764 7.810 9.606 0.1088 -0.2205 -0.3450 567SOD SOD58594 9.352 4.018 2.137 -0.4667 0.1557 -0.4902 568SOD SOD58595 1.160 10.984 1.553 0.5247 -0.4271 -0.1072 569SOD SOD58596 4.754 7.384 9.044 -0.2082 0.1447 -0.3646 570SOD SOD58597 8.360 0.350 10.948 -0.0605 0.5609 0.1962 571SOD SOD58598 6.285 0.936 8.511 0.1724 -0.4734 -0.0903 572SOD SOD58599 11.578 7.590 9.513 -0.3560 0.0714 0.2653 573SOD SOD58600 8.480 3.780 0.677 -0.2903 0.5982 0.5404 574SOD SOD58601 7.171 9.050 2.143 -0.0749 0.2153 0.3813 575SOD SOD58602 9.205 5.338 11.546 -0.0816 0.2684 -0.4443 576SOD SOD58603 0.312 2.283 12.865 -0.3778 0.0538 -0.6719 577SOD SOD58604 9.603 0.557 10.645 0.4240 0.1403 0.2677 578SOD SOD58605 6.030 6.541 0.352 -0.5164 0.0466 0.0394 579SOD SOD58606 3.082 9.427 8.925 0.3497 -0.2784 0.3904 580SOD SOD58607 4.653 0.134 8.877 -0.2744 -0.0281 -0.4425 581SOD SOD58608 11.836 4.125 12.390 -0.4023 0.1459 0.4873 582SOD SOD58609 3.001 6.499 0.668 -0.1287 -0.2731 -0.0359 583SOD SOD58610 9.140 5.411 2.350 -0.4007 -0.0773 0.0941 584SOD SOD58611 7.411 1.275 11.013 -0.0642 0.1004 0.3715 585SOD SOD58612 11.765 11.108 0.101 0.2531 0.0807 -0.1473 586SOD SOD58613 5.895 2.136 8.578 -0.2318 -0.6349 0.2251 587SOD SOD58614 3.610 4.216 10.532 -0.1048 0.0375 -0.1919 588SOD SOD58615 5.705 4.685 4.552 0.0575 -0.0802 -0.6335 589SOD SOD58616 9.582 1.784 3.234 0.1432 -0.0498 -0.1725 590SOD SOD58617 6.425 6.649 1.455 -0.1878 0.1495 0.1448 591SOD SOD58618 3.397 6.509 3.866 -0.0095 -0.4351 -0.0472 592SOD SOD58619 0.117 11.411 10.691 -0.0951 0.1924 0.1700 593SOD SOD58620 11.001 5.274 4.322 -0.3873 -0.1334 0.1489 594SOD SOD58621 5.979 9.143 3.648 0.1297 -0.4656 -0.2416 595SOD SOD58622 1.360 4.856 9.099 0.3131 0.0604 0.5674 596SOD SOD58623 3.637 2.977 7.899 0.2701 -0.0969 0.0495 597SOD SOD58624 0.186 6.953 12.365 -0.1504 0.3999 0.0203 598SOD SOD58625 6.485 10.453 0.892 -0.0248 -0.5165 -0.3554 599SOD SOD58626 9.583 6.082 3.202 0.4679 -0.3363 -0.0439 600SOD SOD58627 10.228 5.914 12.775 -0.1400 -0.1627 0.3422 601SOD SOD58628 1.319 10.187 3.071 -0.6834 0.1413 0.3171 602SOD SOD58629 2.400 7.884 1.577 -0.3227 -0.3737 0.5072 603SOD SOD58630 7.702 7.123 12.308 -0.4352 0.1054 0.5025 604SOD SOD58631 7.303 8.444 3.321 0.1739 0.0925 -0.8159 605SOD SOD58632 11.676 11.881 12.029 -0.7525 0.1111 -0.3802 606SOD SOD58633 2.359 11.656 4.087 0.3429 -0.0513 -0.0496 607SOD SOD58634 6.225 3.446 12.830 -0.5028 -0.2171 0.1229 608SOD SOD58635 4.595 2.252 9.010 0.5292 -0.2649 0.2126 609SOD SOD58636 2.181 1.960 11.653 -0.2819 -0.1052 -0.0970 610CLA CLA58637 5.590 8.039 9.562 -0.1644 -0.2459 -0.1278 611CLA CLA58638 3.161 10.506 9.824 0.0711 -0.1652 -0.0143 612CLA CLA58639 2.494 6.633 12.889 0.0018 -0.1772 0.1000 613CLA CLA58640 4.934 2.430 2.000 -0.0257 -0.3339 -0.2586 614CLA CLA58641 11.650 9.164 3.563 -0.3250 0.4392 0.3665 615CLA CLA58642 6.198 8.796 3.962 0.4584 -0.2338 0.4125 616CLA CLA58643 6.697 4.984 1.968 -0.0162 0.0351 -0.7256 617CLA CLA58644 7.171 10.487 1.846 0.5588 0.1725 -0.3557 618CLA CLA58645 7.092 10.596 3.407 -0.0005 -0.2995 -0.0152 619CLA CLA58646 3.878 6.071 0.503 0.2280 -0.0093 -0.2491 620CLA CLA58647 0.212 4.121 9.374 -0.1270 0.5415 0.0544 621CLA CLA58648 10.685 5.552 12.484 0.1749 0.2470 -0.2279 622CLA CLA58649 4.854 8.510 0.908 0.1198 -0.2903 0.6577 623CLA CLA58650 2.939 4.966 9.730 0.0854 -0.1837 -0.1729 624CLA CLA58651 5.305 9.112 1.352 -0.1285 -0.4233 -0.4486 625CLA CLA58652 7.126 7.532 1.191 0.2291 0.3418 -0.0566 626CLA CLA58653 1.623 2.961 12.062 -0.2287 0.0333 0.0433 627CLA CLA58654 2.949 3.802 11.715 -0.2077 0.0246 0.3834 628CLA CLA58655 11.443 10.146 2.212 0.2241 -0.1810 0.2181 629CLA CLA58656 9.592 5.299 2.384 -0.8257 0.2452 -0.0639 630CLA CLA58657 8.209 0.887 9.166 0.1490 -0.4666 0.1075 631CLA CLA58658 3.661 9.577 0.258 -0.3645 -0.2777 0.0398 632CLA CLA58659 11.467 8.020 3.719 -0.0526 -0.0397 -0.5019 633CLA CLA58660 8.724 5.716 0.401 -0.2464 -0.6136 -0.3228 634CLA CLA58661 10.696 1.325 0.225 -0.2785 0.1620 0.3324 635CLA CLA58662 1.119 3.408 10.535 -0.0757 0.4432 -0.4678 636CLA CLA58663 0.409 10.300 2.660 0.0818 -0.0191 0.0908 637CLA CLA58664 8.720 2.366 1.002 -0.1809 -0.5469 0.0564 638CLA CLA58665 5.681 5.710 9.625 0.0148 -0.2590 -0.6282 639CLA CLA58666 2.175 5.181 0.901 0.2860 0.5722 0.0209 640CLA CLA58667 10.520 0.416 12.206 -0.2358 0.0364 -0.0050 641CLA CLA58668 8.968 3.326 0.653 0.3831 0.1506 0.0254 642CLA CLA58669 4.269 10.578 9.821 -0.1627 0.1387 -0.1748 643CLA CLA58670 6.803 6.599 11.084 -0.1496 0.3781 -0.2523 644CLA CLA58671 0.154 11.460 3.720 -0.1173 -0.2189 0.0508 645CLA CLA58672 7.647 1.087 12.544 -0.3443 0.3499 0.0138 646CLA CLA58673 9.739 6.788 10.429 0.0795 0.0411 -0.1451 647CLA CLA58674 8.497 3.371 12.254 -0.1182 -0.2853 -0.0617 648CLA CLA58675 1.624 7.258 12.889 -0.2382 0.0305 -0.4242 649CLA CLA58676 2.009 0.651 2.571 0.0566 -0.1442 0.4448 650CLA CLA58677 6.587 7.562 2.419 0.3029 0.5437 0.3587 651CLA CLA58678 8.938 4.203 3.321 0.4952 0.0203 0.1999 652CLA CLA58679 6.070 5.587 12.235 -0.0183 0.0765 -0.0463 653CLA CLA58680 2.785 7.560 10.762 -0.3642 -0.3869 -0.3562 654CLA CLA58681 9.085 5.561 11.453 0.2075 -0.2086 -0.2436 655CLA CLA58682 7.413 10.951 9.213 -0.1532 0.3080 0.0898 656CLA CLA58683 3.996 0.102 10.901 0.0510 0.3363 0.2266 657CLA CLA58684 1.584 2.595 9.363 -0.1315 -0.1686 -0.6572 658CLA CLA58685 4.501 0.839 11.538 0.0432 0.4759 -0.5254 659CLA CLA58686 2.038 4.856 3.444 0.2860 0.2003 0.5092 660CLA CLA58687 8.702 7.621 3.179 -0.0993 0.1845 0.4199 661CLA CLA58688 2.597 7.114 0.300 -0.1487 -0.0814 0.1684 662CLA CLA58689 9.718 8.735 12.367 0.2156 0.4072 0.0900 663CLA CLA58690 11.576 9.512 1.804 -0.5630 -0.5198 0.1771 664CLA CLA58691 5.525 1.531 12.730 0.0739 -0.1220 -0.5454 665CLA CLA58692 6.208 2.919 8.902 0.3985 -0.2672 -0.0734 666CLA CLA58693 8.945 9.156 0.877 0.0842 0.0317 -0.0172 667CLA CLA58694 1.222 9.043 3.675 -0.2350 0.1222 0.1220 668CLA CLA58695 3.751 7.965 1.994 0.0308 0.4805 0.2193 669CLA CLA58696 4.925 11.778 12.032 -0.6626 0.2489 -0.0992 670CLA CLA58697 1.529 5.490 2.104 0.1820 -0.8915 0.3756 671CLA CLA58698 10.665 0.553 1.505 0.0264 -0.2087 0.3707 672CLA CLA58699 7.832 11.588 1.440 0.1718 0.1317 0.0821 673CLA CLA58700 0.402 3.533 12.835 -0.1991 0.1180 0.3285 674CLA CLA58701 0.139 6.448 3.193 -0.0634 0.0063 0.4217 675CLA CLA58702 10.343 6.233 1.895 0.1778 -0.2897 -0.2955 676CLA CLA58703 11.668 10.481 10.423 0.2406 -0.1841 -0.0183 677CLA CLA58704 11.544 10.904 2.463 0.1133 -0.0949 -0.3474 678CLA CLA58705 0.487 8.273 10.461 0.2934 0.3714 0.4852 679CLA CLA58706 10.921 11.452 10.336 -0.2885 0.3084 -0.4541 680CLA CLA58707 4.322 0.587 1.698 -0.0683 -0.3804 0.2226 681CLA CLA58708 9.363 7.795 0.582 -0.1027 0.1243 -0.2099 682CLA CLA58709 8.610 5.736 3.879 0.3403 -0.3947 -0.1708 683CLA CLA58710 4.410 11.838 3.462 -0.1428 0.2436 -0.1140 684CLA CLA58711 6.047 8.956 10.629 0.3056 0.0110 -0.5812 685CLA CLA58712 0.538 11.386 1.922 -0.2945 0.0826 0.3394 686CLA CLA58713 7.394 6.857 12.532 0.0203 0.4553 0.4237 687CLA CLA58714 8.537 1.146 12.516 -0.1337 -0.0072 0.2485 688CLA CLA58715 9.483 4.977 11.748 -0.3748 -0.1776 0.7609 689CLA CLA58716 4.966 6.868 2.852 -0.0652 -0.1026 0.3486 690CLA CLA58717 0.676 1.559 2.762 -0.4278 -0.1379 -0.0403 691CLA CLA58718 7.792 11.560 10.022 -0.1256 0.0714 -0.0488 692CLA CLA58719 3.927 8.372 3.002 -0.1823 -0.3310 0.0470 693CLA CLA58720 0.183 8.968 11.926 0.1233 0.0907 0.1381 694CLA CLA58721 1.579 8.321 2.682 0.4678 -0.1261 -0.1615 695CLA CLA58722 4.871 3.419 2.880 -0.0896 0.2861 0.0784 696CLA CLA58723 4.319 11.821 1.030 0.0142 -0.2997 -0.0095 697CLA CLA58724 8.099 1.499 10.553 0.2336 0.0732 0.0379 698CLA CLA58725 11.722 6.089 9.455 -0.0366 0.2709 -0.1903 699CLA CLA58726 11.872 2.581 2.986 -0.1187 -0.2553 0.6980 700CLA CLA58727 6.553 7.125 2.094 -0.2886 -0.1238 0.1818 701CLA CLA58728 9.565 3.140 1.945 0.2370 0.1991 0.3027 702CLA CLA58729 3.055 9.023 2.871 -0.2237 -0.1746 0.5995 703CLA CLA58730 3.495 3.121 3.497 0.0917 0.2151 -0.3571 704CLA CLA58731 1.854 0.807 12.154 0.0244 -0.0526 -0.1064 705CLA CLA58732 1.726 10.724 2.523 0.0827 0.1869 0.2406 706CLA CLA58733 8.779 0.216 3.113 -0.4053 -0.1138 -0.4035 707CLA CLA58734 4.783 6.024 0.988 0.2127 -0.2828 -0.5614 708CLA CLA58735 8.489 5.561 9.215 -0.2492 -0.2941 0.0259 709CLA CLA58736 5.936 7.955 3.565 0.2409 0.5488 0.3320 710CLA CLA58737 3.159 9.865 2.095 0.3888 0.5836 -0.0194 711CLA CLA58738 10.192 4.233 0.349 -0.0257 0.0180 0.1696 712CLA CLA58739 4.579 9.587 1.993 -0.0379 -0.1168 -0.1551 713CLA CLA58740 5.525 2.973 10.344 0.2137 0.1576 -0.4699 714CLA CLA58741 4.439 4.343 1.571 -0.3728 -0.3071 -0.0770 715CLA CLA58742 6.335 1.268 2.357 -0.1373 -0.0793 -0.1685 716CLA CLA58743 3.062 2.365 11.707 0.5366 -0.3632 0.0303 717CLA CLA58744 5.669 11.849 3.273 -0.1562 -0.4349 0.1446 718CLA CLA58745 10.454 4.136 2.684 -0.0682 0.4308 0.0159 719CLA CLA58746 3.013 6.479 10.611 0.1314 -0.5263 -0.1474 720CLA CLA58747 5.278 6.145 3.084 -0.1984 -0.3019 -0.0934 721CLA CLA58748 1.106 0.132 10.639 0.5599 -0.0227 0.2217 722CLA CLA58749 8.046 3.331 10.313 -0.2644 0.0997 0.2258 723CLA CLA58750 0.636 1.883 9.173 -0.1080 -0.5364 -0.4881 724CLA CLA58751 9.829 0.838 9.409 0.3694 0.0519 -0.4101 725CLA CLA58752 2.986 10.722 0.919 -0.3594 0.0800 -0.1731 726CLA CLA58753 2.370 1.266 0.320 -0.0137 0.1141 -0.3274 727TIP3 OH258754 5.003 3.331 8.790 0.1739 0.2988 -0.6456 727TIP3 H158755 5.059 3.274 8.843 1.3368 0.5189 -1.5981 727TIP3 H258756 4.954 3.383 8.854 -0.1157 -1.0048 0.2208 728TIP3 OH258757 10.436 4.331 9.921 -0.6735 0.7363 -0.1178 728TIP3 H158758 10.427 4.411 9.869 -2.4245 1.3161 1.0028 728TIP3 H258759 10.489 4.357 9.997 0.3871 0.3236 -0.6936 729TIP3 OH258760 11.491 7.000 1.405 0.3685 0.2850 -0.3049 729TIP3 H158761 11.453 6.945 1.336 -1.1335 1.3026 -0.3353 729TIP3 H258762 11.571 6.954 1.431 0.5716 -0.5138 -2.1864 730TIP3 OH258763 1.130 1.267 4.102 0.4665 -0.0893 -0.0823 730TIP3 H158764 1.160 1.243 4.190 3.4196 0.9884 -0.6895 730TIP3 H258765 1.035 1.271 4.110 0.5882 -0.6142 2.8980 731TIP3 OH258766 4.399 1.879 11.515 -0.2903 0.0164 -0.1141 731TIP3 H158767 4.351 1.962 11.505 -0.7787 -0.1568 0.6906 731TIP3 H258768 4.398 1.862 11.609 0.2864 -0.6306 -0.2160 732TIP3 OH258769 1.030 8.898 2.916 0.3972 -0.0777 0.0339 732TIP3 H158770 1.069 8.847 2.987 0.5295 -1.4103 -0.9463 732TIP3 H258771 0.942 8.919 2.947 0.2410 -1.1559 0.3825 733TIP3 OH258772 7.914 6.984 10.863 0.3258 -0.0050 -0.0374 733TIP3 H158773 7.844 7.041 10.895 -0.8929 -2.6473 2.3409 733TIP3 H258774 7.992 7.014 10.911 -0.0282 0.3905 0.3034 734TIP3 OH258775 5.966 3.874 2.640 -0.8965 -0.5629 0.3457 734TIP3 H158776 6.003 3.894 2.726 -2.5589 -1.1113 1.2223 734TIP3 H258777 6.029 3.815 2.599 0.8166 1.1322 0.4076 735TIP3 OH258778 5.775 7.383 4.118 0.7672 -0.4875 0.2563 735TIP3 H158779 5.845 7.440 4.150 0.6204 -0.4753 0.5561 735TIP3 H258780 5.821 7.314 4.070 1.0007 -0.5998 0.6370 736TIP3 OH258781 6.735 6.452 11.630 0.5529 0.5631 -0.3893 736TIP3 H158782 6.781 6.375 11.598 2.3077 0.4635 2.0893 736TIP3 H258783 6.656 6.417 11.671 0.2629 0.3259 -1.1361 737TIP3 OH258784 6.689 5.334 8.128 0.0414 -0.1910 0.2001 737TIP3 H158785 6.652 5.343 8.216 -0.1711 -0.2714 0.1198 737TIP3 H258786 6.618 5.361 8.070 -0.1559 -1.1094 0.0054 738TIP3 OH258787 6.192 8.086 2.984 -0.0241 -0.0257 0.0085 738TIP3 H158788 6.208 8.015 2.922 0.3492 0.6821 -0.7250 738TIP3 H258789 6.098 8.081 3.002 0.1764 -1.3510 0.7852 739TIP3 OH258790 3.852 0.611 11.143 0.4967 0.7227 0.2829 739TIP3 H158791 3.837 0.517 11.134 0.5159 0.7022 0.4484 739TIP3 H258792 3.919 0.631 11.077 1.3017 0.4057 0.9833 740TIP3 OH258793 11.847 9.888 12.117 0.1698 -0.0003 -0.2436 740TIP3 H158794 11.769 9.906 12.170 0.7157 -0.8862 0.9281 740TIP3 H258795 11.814 9.844 12.039 -0.5557 0.2049 -0.0568 741TIP3 OH258796 6.371 1.124 8.649 -0.2375 -0.2827 -0.4375 741TIP3 H158797 6.395 1.117 8.742 -0.2430 0.6584 -0.3562 741TIP3 H258798 6.343 1.215 8.639 -2.7522 -1.0161 -0.7597 742TIP3 OH258799 6.954 2.936 11.764 0.1428 0.4507 0.1058 742TIP3 H158800 6.945 2.841 11.763 -1.8985 0.5962 0.1438 742TIP3 H258801 6.971 2.957 11.856 1.1335 0.1095 0.0143 743TIP3 OH258802 10.506 9.399 9.423 -0.6617 -0.0150 0.3018 743TIP3 H158803 10.455 9.347 9.485 0.5764 -0.1080 1.2724 743TIP3 H258804 10.597 9.382 9.446 -0.1910 0.7015 -0.9359 744TIP3 OH258805 4.836 8.735 9.630 0.8591 -0.3457 0.2752 744TIP3 H158806 4.754 8.717 9.676 -0.2328 0.3816 -1.3220 744TIP3 H258807 4.843 8.830 9.627 1.4623 -0.3933 -0.1186 745TIP3 OH258808 4.299 11.295 11.360 -0.2866 0.0877 -1.0199 745TIP3 H158809 4.238 11.336 11.422 2.1497 1.4645 0.6312 745TIP3 H258810 4.320 11.210 11.400 1.4711 1.0741 0.3233 746TIP3 OH258811 7.147 7.733 0.036 -0.3584 0.0824 -0.4212 746TIP3 H158812 7.191 7.770 0.112 -2.1353 0.1762 0.6184 746TIP3 H258813 7.088 7.802 0.006 -0.7860 -0.4944 -0.9539 747TIP3 OH258814 11.514 11.411 2.120 -0.3205 0.6275 0.4683 747TIP3 H158815 11.526 11.359 2.041 1.4161 -0.1687 1.1831 747TIP3 H258816 11.477 11.493 2.090 0.0550 0.2452 -1.1369 748TIP3 OH258817 0.453 2.938 4.509 -0.2390 0.1216 0.0161 748TIP3 H158818 0.370 2.899 4.482 -1.2795 1.1943 1.4806 748TIP3 H258819 0.440 3.032 4.499 0.3402 0.3791 1.3667 749TIP3 OH258820 9.841 0.602 12.702 0.0839 0.0490 0.2671 749TIP3 H158821 9.929 0.565 12.695 0.2482 0.7681 -2.5219 749TIP3 H258822 9.848 0.667 12.772 2.1049 0.9243 -0.6760 750TIP3 OH258823 10.354 1.907 12.283 0.9384 0.0792 0.2795 750TIP3 H158824 10.281 1.845 12.284 -0.9753 2.1588 0.0097 750TIP3 H258825 10.382 1.913 12.374 -0.7621 0.8503 0.7959 751TIP3 OH258826 7.270 5.710 3.100 -0.2680 0.2795 -0.0477 751TIP3 H158827 7.337 5.743 3.039 0.5559 -0.0263 0.6627 751TIP3 H258828 7.226 5.788 3.132 -0.2162 0.4918 -0.4870 752TIP3 OH258829 6.813 3.965 3.336 0.1181 -0.2087 -0.4560 752TIP3 H158830 6.733 4.000 3.376 0.0868 0.1739 -0.8434 752TIP3 H258831 6.817 3.874 3.366 -0.3534 -0.1736 -0.2705 753TIP3 OH258832 2.242 11.803 12.718 -0.1301 0.5398 -0.6758 753TIP3 H158833 2.334 11.777 12.712 -0.2304 0.2134 -0.7850 753TIP3 H258834 2.246 11.898 12.734 0.2186 0.6149 -1.1640 754TIP3 OH258835 2.158 3.889 10.729 0.2865 -0.0501 -0.3625 754TIP3 H158836 2.101 3.812 10.728 0.5954 -0.2940 0.3245 754TIP3 H258837 2.163 3.914 10.821 -1.5127 2.0617 -0.7434 755TIP3 OH258838 0.834 9.969 11.021 0.0220 0.6630 0.3762 755TIP3 H158839 0.763 9.911 11.049 1.4007 -0.2269 2.2571 755TIP3 H258840 0.796 10.021 10.951 -2.4140 0.0485 1.1412 756TIP3 OH258841 8.675 0.059 10.872 -0.1893 -0.3174 0.3437 756TIP3 H158842 8.664 -0.035 10.887 0.4210 -0.4362 0.0848 756TIP3 H258843 8.654 0.071 10.779 -1.7823 0.0603 0.7286 757TIP3 OH258844 6.688 5.207 8.977 -0.2066 0.4708 -0.3403 757TIP3 H158845 6.605 5.249 8.955 -0.2924 0.0351 -0.8592 757TIP3 H258846 6.754 5.272 8.951 -0.3243 0.1471 -1.4992 758TIP3 OH258847 7.744 8.973 3.736 -0.0624 0.4127 0.0061 758TIP3 H158848 7.737 8.908 3.806 -1.8236 1.0853 0.5135 758TIP3 H258849 7.827 9.017 3.753 -0.5109 0.6760 1.8299 759TIP3 OH258850 7.526 9.772 11.091 0.3611 -0.0128 0.1312 759TIP3 H158851 7.541 9.694 11.038 -0.4330 1.0370 -1.7335 759TIP3 H258852 7.603 9.777 11.148 0.7419 -1.7714 -0.1680 760TIP3 OH258853 1.657 11.275 0.767 -0.6595 -0.5805 -0.2646 760TIP3 H158854 1.596 11.345 0.788 0.6937 0.9557 -1.1348 760TIP3 H258855 1.720 11.317 0.707 0.5955 -2.3691 -0.2532 761TIP3 OH258856 4.795 7.082 4.098 -0.3295 0.4514 -0.4808 761TIP3 H158857 4.837 7.161 4.134 -1.0624 0.9628 -0.7182 761TIP3 H258858 4.713 7.074 4.148 -0.2215 -0.2037 -0.4093 762TIP3 OH258859 11.722 10.093 1.874 0.8339 -0.0297 -0.3685 762TIP3 H158860 11.658 10.163 1.861 -0.3569 -1.3322 -2.1362 762TIP3 H258861 11.734 10.088 1.968 -1.2056 0.6970 -0.0172 763TIP3 OH258862 7.522 1.687 11.198 -0.4345 -0.7150 0.3225 763TIP3 H158863 7.490 1.630 11.268 0.2468 -1.0040 0.4096 763TIP3 H258864 7.594 1.736 11.237 -1.6267 0.9318 0.5249 764TIP3 OH258865 11.290 5.459 11.056 0.5452 0.0880 -0.0832 764TIP3 H158866 11.217 5.513 11.086 0.2551 0.2074 -0.9748 764TIP3 H258867 11.298 5.479 10.963 0.1854 -1.6910 -0.5314 765TIP3 OH258868 8.844 7.435 8.952 0.0060 0.0684 0.3222 765TIP3 H158869 8.883 7.357 8.913 0.2174 1.2937 -2.1663 765TIP3 H258870 8.910 7.504 8.937 -0.4900 0.8982 1.7621 766TIP3 OH258871 10.736 7.374 9.345 -0.3730 -0.3663 0.3314 766TIP3 H158872 10.703 7.460 9.317 -1.4736 -0.4216 1.3686 766TIP3 H258873 10.781 7.340 9.268 -0.4412 0.8771 -0.2987 767TIP3 OH258874 10.373 5.287 10.768 0.3224 0.5614 0.4854 767TIP3 H158875 10.405 5.318 10.684 0.0674 -2.0095 -0.6493 767TIP3 H258876 10.451 5.260 10.815 0.3803 1.0416 0.6691 768TIP3 OH258877 6.042 5.141 0.045 -0.1825 -0.0315 0.2041 768TIP3 H158878 6.112 5.178 0.099 -0.8884 -0.2584 1.3084 768TIP3 H258879 6.018 5.212 -0.015 -1.4678 1.3852 2.2311 769TIP3 OH258880 9.324 5.861 2.287 -0.2771 0.0107 0.2199 769TIP3 H158881 9.385 5.883 2.357 2.2661 0.7666 -2.1016 769TIP3 H258882 9.285 5.945 2.262 0.2358 0.0302 -0.5171 770TIP3 OH258883 4.796 2.471 0.156 0.0595 0.2597 0.2650 770TIP3 H158884 4.745 2.538 0.110 0.0451 -0.3760 -0.6563 770TIP3 H258885 4.887 2.499 0.145 -0.0163 0.8538 1.0540 771TIP3 OH258886 5.734 2.142 10.309 -0.0853 -0.2797 -0.0408 771TIP3 H158887 5.712 2.122 10.218 -1.8736 -2.2508 0.7351 771TIP3 H258888 5.702 2.230 10.323 1.0492 0.4291 -1.5265 772TIP3 OH258889 8.654 3.504 1.585 -0.8712 0.0834 0.5990 772TIP3 H158890 8.664 3.491 1.680 0.6248 -1.3444 0.2871 772TIP3 H258891 8.730 3.460 1.547 -1.3831 0.7497 -1.2700 773TIP3 OH258892 9.737 1.684 9.853 0.1939 0.2009 0.1585 773TIP3 H158893 9.787 1.603 9.852 2.4918 1.5094 0.9855 773TIP3 H258894 9.720 1.701 9.946 -0.4956 0.5517 -0.0210 774TIP3 OH258895 0.700 5.000 2.378 -0.3766 0.6666 -0.3896 774TIP3 H158896 0.771 5.019 2.317 -0.5162 -0.3687 -0.9030 774TIP3 H258897 0.624 5.045 2.342 -0.2221 0.9081 -0.4134 775TIP3 OH258898 7.896 3.071 1.453 -0.1045 0.1429 0.1910 775TIP3 H158899 7.865 3.086 1.364 2.9394 -2.5114 -1.5413 775TIP3 H258900 7.898 3.158 1.493 -0.2670 1.6551 -2.7938 776TIP3 OH258901 2.447 10.041 12.576 -0.0185 -0.3875 0.0008 776TIP3 H158902 2.517 10.021 12.639 1.2504 -0.4773 -1.3805 776TIP3 H258903 2.442 10.137 12.577 -1.0809 -0.4198 1.3182 777TIP3 OH258904 10.572 4.800 9.354 -0.1580 -0.4569 0.2117 777TIP3 H158905 10.597 4.851 9.431 -2.2135 0.3208 0.4380 777TIP3 H258906 10.497 4.748 9.383 -1.3285 0.2651 -1.3751 778TIP3 OH258907 11.042 3.818 1.816 -0.2190 0.0047 0.5323 778TIP3 H158908 11.088 3.798 1.897 -0.3095 0.6858 0.7639 778TIP3 H258909 11.057 3.912 1.802 -0.7733 0.0455 0.1315 779TIP3 OH258910 3.687 11.543 0.644 -0.1300 0.7279 0.7536 779TIP3 H158911 3.734 11.561 0.726 1.7237 0.2785 -0.1507 779TIP3 H258912 3.692 11.625 0.595 0.4965 0.4297 0.3025 780TIP3 OH258913 4.150 4.653 2.656 0.5395 -0.8032 -0.1871 780TIP3 H158914 4.241 4.649 2.628 0.6820 0.1791 0.1194 780TIP3 H258915 4.114 4.568 2.629 0.9195 -0.3278 -2.3877 781TIP3 OH258916 2.208 9.922 3.940 1.1542 -0.3975 -0.5476 781TIP3 H158917 2.279 9.942 3.880 1.4211 -2.7372 -1.0723 781TIP3 H258918 2.161 9.850 3.900 0.0857 -0.6650 1.0717 782TIP3 OH258919 11.578 4.729 1.617 0.5774 -0.0748 -0.1654 782TIP3 H158920 11.639 4.775 1.561 1.2767 -2.4256 -1.4602 782TIP3 H258921 11.632 4.693 1.688 -0.3363 3.1718 2.4607 783TIP3 OH258922 7.338 11.185 9.440 -0.7933 -0.2824 0.2930 783TIP3 H158923 7.326 11.142 9.355 -0.8811 -0.2591 0.2927 783TIP3 H258924 7.428 11.163 9.466 -0.7463 -0.2431 0.1667 784TIP3 OH258925 6.281 1.279 -0.024 0.0881 0.2263 -0.0387 784TIP3 H158926 6.231 1.360 -0.011 -0.5539 -0.1566 -0.1182 784TIP3 H258927 6.346 1.280 0.047 0.2878 0.9561 -0.2190 785TIP3 OH258928 4.479 2.652 1.514 0.4309 0.1295 0.1447 785TIP3 H158929 4.479 2.684 1.424 0.3127 0.9499 0.4237 785TIP3 H258930 4.518 2.565 1.509 -1.6062 -0.7564 -1.0056 786TIP3 OH258931 10.680 0.221 12.902 -0.1350 -0.1742 0.2102 786TIP3 H158932 10.626 0.154 12.861 1.0558 -1.2997 0.4248 786TIP3 H258933 10.749 0.172 12.947 1.1222 1.2153 -0.1481 787TIP3 OH258934 5.177 10.355 9.685 0.0751 0.1265 -0.1608 787TIP3 H158935 5.254 10.372 9.739 -0.3058 0.1968 0.3628 787TIP3 H258936 5.209 10.359 9.595 0.9965 -1.2683 0.0719 788TIP3 OH258937 11.716 6.479 10.721 -0.3611 0.2010 -0.1007 788TIP3 H158938 11.722 6.533 10.799 -0.2466 2.0159 -1.3106 788TIP3 H258939 11.803 6.440 10.711 0.0861 1.1718 -0.1306 789TIP3 OH258940 0.479 1.682 1.217 0.1539 -0.3930 -0.5461 789TIP3 H158941 0.442 1.743 1.154 0.6870 0.5275 0.0128 789TIP3 H258942 0.456 1.595 1.183 0.5699 0.0675 -2.0833 790TIP3 OH258943 1.062 7.375 4.048 0.3451 -0.0619 0.0082 790TIP3 H158944 1.067 7.389 3.954 -0.4257 0.2698 0.0034 790TIP3 H258945 1.041 7.282 4.057 2.2927 -0.5547 -0.0670 791TIP3 OH258946 1.724 4.894 2.995 1.0605 -0.1062 -0.6174 791TIP3 H158947 1.730 4.895 3.091 -1.6575 0.5422 -0.3555 791TIP3 H258948 1.742 4.984 2.969 -0.8677 0.3988 -0.3893 792TIP3 OH258949 5.324 9.790 11.893 0.1846 -0.0441 0.3707 792TIP3 H158950 5.306 9.697 11.879 0.2571 -0.2110 1.3363 792TIP3 H258951 5.357 9.795 11.983 -2.0658 1.2088 1.2063 793TIP3 OH258952 7.580 5.030 8.748 0.2074 -0.3778 0.0645 793TIP3 H158953 7.618 5.004 8.664 2.6698 0.7152 0.7441 793TIP3 H258954 7.555 5.122 8.735 2.7386 0.5440 1.0915 794TIP3 OH258955 1.728 9.619 9.756 -0.5208 0.2212 -0.0788 794TIP3 H158956 1.663 9.682 9.723 -0.7406 -0.4315 -0.9132 794TIP3 H258957 1.813 9.659 9.734 -0.6497 0.5405 -0.0016 795TIP3 OH258958 0.465 6.600 10.494 -0.4756 0.4904 0.3465 795TIP3 H158959 0.397 6.541 10.460 -2.6242 1.9798 1.8168 795TIP3 H258960 0.501 6.642 10.416 -2.8825 1.3332 -0.3949 796TIP3 OH258961 11.537 0.660 10.383 0.3733 0.5981 -0.2778 796TIP3 H158962 11.533 0.689 10.474 0.2726 -1.4330 0.4228 796TIP3 H258963 11.564 0.738 10.334 1.2624 1.5368 1.5890 797TIP3 OH258964 6.360 9.526 4.674 -0.4884 0.0671 0.3863 797TIP3 H158965 6.422 9.454 4.662 -0.6912 -0.4445 2.1295 797TIP3 H258966 6.414 9.600 4.699 -0.2474 0.6637 -1.6980 798TIP3 OH258967 3.841 3.302 2.403 0.0260 -0.1696 -0.2061 798TIP3 H158968 3.923 3.311 2.355 1.7170 -3.1961 1.7783 798TIP3 H258969 3.853 3.356 2.481 1.2971 -2.3862 1.2610 799TIP3 OH258970 8.117 5.393 3.648 0.2857 0.0383 -0.4051 799TIP3 H158971 8.157 5.307 3.634 -1.1829 -0.6128 -0.7972 799TIP3 H258972 8.189 5.448 3.680 1.2894 -1.2864 -0.2942 800TIP3 OH258973 7.184 1.462 10.609 -0.4567 -0.0089 -0.0549 800TIP3 H158974 7.116 1.403 10.576 0.3794 0.5782 -3.1788 800TIP3 H258975 7.203 1.520 10.535 0.3224 2.7810 2.1658 801TIP3 OH258976 4.913 10.197 2.392 -0.3053 -0.0307 0.0152 801TIP3 H158977 4.953 10.271 2.437 0.4110 0.5112 -1.4633 801TIP3 H258978 4.822 10.198 2.422 0.4527 -0.6381 2.5950 802TIP3 OH258979 8.608 9.438 10.952 -0.0638 -0.5298 -0.5839 802TIP3 H158980 8.668 9.493 11.003 -1.9506 0.9202 0.2218 802TIP3 H258981 8.616 9.471 10.862 0.0944 -0.1111 -0.4216 803TIP3 OH258982 1.654 2.127 2.527 0.5122 -0.5778 0.3256 803TIP3 H158983 1.685 2.038 2.545 1.5226 -0.0490 1.3663 803TIP3 H258984 1.560 2.123 2.539 0.5942 -1.4300 0.7415 804TIP3 OH258985 7.067 1.200 12.643 0.4731 -0.2226 0.3792 804TIP3 H158986 7.140 1.227 12.586 2.2136 -0.0179 2.5667 804TIP3 H258987 7.097 1.117 12.681 -0.1643 0.1535 1.7573 805TIP3 OH258988 5.553 5.306 9.778 -0.3727 0.2724 -0.0590 805TIP3 H158989 5.526 5.259 9.858 0.3370 0.5810 0.3667 805TIP3 H258990 5.582 5.392 9.809 -0.4038 0.5168 -0.6919 806TIP3 OH258991 10.193 9.979 4.791 -0.1999 0.2149 0.1549 806TIP3 H158992 10.268 10.038 4.778 1.0001 -1.0076 1.1655 806TIP3 H258993 10.122 10.019 4.741 1.2423 1.2012 -1.2175 807TIP3 OH258994 3.825 11.425 11.286 -0.4612 0.4003 0.2414 807TIP3 H158995 3.885 11.442 11.213 -1.1967 0.2008 -0.4301 807TIP3 H258996 3.848 11.338 11.316 -1.5876 -0.4432 -1.2127 808TIP3 OH258997 0.726 5.738 10.244 -0.3976 0.1931 -0.0888 808TIP3 H158998 0.810 5.700 10.272 -0.1578 0.4849 -0.3935 808TIP3 H258999 0.713 5.812 10.303 -0.2497 0.3712 -0.2721 809TIP3 OH259000 5.377 7.333 4.704 0.1132 0.4106 0.1790 809TIP3 H159001 5.384 7.422 4.739 -2.5230 1.1622 -0.9843 809TIP3 H259002 5.435 7.332 4.628 3.2265 -0.2021 2.3294 810TIP3 OH259003 9.754 1.233 12.766 -0.5517 -0.1173 0.2334 810TIP3 H159004 9.837 1.262 12.727 -0.4416 -2.0118 -1.1243 810TIP3 H259005 9.745 1.142 12.736 -1.4956 -1.0568 3.0916 811TIP3 OH259006 4.661 8.002 12.396 -0.0844 -0.4042 0.2812 811TIP3 H159007 4.642 7.921 12.348 -0.4134 0.1708 -0.5987 811TIP3 H259008 4.615 7.993 12.479 -1.3924 -0.5019 -0.4210 812TIP3 OH259009 6.716 0.211 3.297 -0.2339 -0.1044 0.2482 812TIP3 H159010 6.628 0.244 3.282 -0.4977 0.5298 2.7461 812TIP3 H259011 6.774 0.278 3.261 -0.7349 -0.3133 -0.9990 813TIP3 OH259012 2.627 10.348 11.903 0.0638 0.1482 0.3646 813TIP3 H159013 2.584 10.360 11.988 0.6434 -1.3117 0.8968 813TIP3 H259014 2.719 10.334 11.924 0.0869 -1.0491 -0.4257 814TIP3 OH259015 4.058 10.106 4.669 0.1001 0.8874 -0.0125 814TIP3 H159016 4.151 10.095 4.692 0.2231 1.7135 -0.0847 814TIP3 H259017 4.058 10.108 4.573 0.0800 1.4439 -0.0040 815TIP3 OH259018 2.167 9.673 11.519 0.1677 -0.0890 -0.3503 815TIP3 H159019 2.117 9.621 11.456 0.4431 -4.0199 2.3062 815TIP3 H259020 2.233 9.718 11.466 -0.8578 -1.5506 -3.0706 816TIP3 OH259021 6.829 11.439 3.973 -0.3259 0.1575 0.3181 816TIP3 H159022 6.854 11.473 4.059 0.2822 -0.3148 0.3357 816TIP3 H259023 6.850 11.510 3.912 1.1234 -0.2351 0.3274 817TIP3 OH259024 0.751 8.651 4.921 -0.0105 0.4463 0.0546 817TIP3 H159025 0.842 8.670 4.944 -0.2823 0.0905 1.5499 817TIP3 H259026 0.742 8.557 4.936 -0.4277 0.3402 -0.8368 818TIP3 OH259027 2.346 2.329 3.939 -0.5047 -0.3212 0.3047 818TIP3 H159028 2.408 2.370 3.879 -0.9266 -1.3413 -0.8756 818TIP3 H259029 2.264 2.325 3.890 -0.8588 -1.2066 0.9352 819TIP3 OH259030 1.536 10.876 1.313 0.3092 0.4279 -0.2268 819TIP3 H159031 1.539 10.802 1.373 -1.5906 0.2615 -0.2940 819TIP3 H259032 1.576 10.948 1.362 0.3696 -0.1440 0.5803 820TIP3 OH259033 9.517 5.731 11.645 -1.3939 0.0725 -0.0143 820TIP3 H159034 9.431 5.689 11.645 -0.3501 -2.2986 1.7147 820TIP3 H259035 9.569 5.679 11.585 -0.7381 0.5624 0.1174 821TIP3 OH259036 4.059 7.045 12.109 -0.2727 0.2738 0.3368 821TIP3 H159037 4.010 7.090 12.040 -2.8584 -2.0571 0.4865 821TIP3 H259038 4.048 6.952 12.090 2.3945 -0.4196 1.6631 822TIP3 OH259039 2.230 2.509 1.074 -0.5597 -0.4064 0.2103 822TIP3 H159040 2.182 2.548 1.002 1.3156 -0.0138 -0.8753 822TIP3 H259041 2.294 2.451 1.033 1.1922 0.5324 1.4632 823TIP3 OH259042 9.077 4.399 0.893 -0.6733 0.0937 0.3497 823TIP3 H159043 9.123 4.482 0.877 -0.5975 0.0011 0.0815 823TIP3 H259044 9.057 4.401 0.987 -2.2456 1.2072 0.0322 824TIP3 OH259045 3.620 4.344 10.347 -0.0894 -0.5105 -0.1012 824TIP3 H159046 3.661 4.401 10.282 -1.2229 0.3277 -0.1111 824TIP3 H259047 3.601 4.263 10.300 -0.6864 0.0048 -0.7481 825TIP3 OH259048 3.107 6.250 2.174 0.2981 0.3548 0.1971 825TIP3 H159049 3.040 6.315 2.153 -0.8936 -0.8719 0.0235 825TIP3 H259050 3.190 6.293 2.154 -0.4379 1.8478 0.2153 826TIP3 OH259051 2.246 10.546 12.663 -0.4828 0.2239 -0.2431 826TIP3 H159052 2.329 10.592 12.653 -1.0422 1.0170 -1.4969 826TIP3 H259053 2.179 10.612 12.641 -1.5299 -0.0301 1.9331 827TIP3 OH259054 7.878 0.132 1.087 -0.2735 -0.7036 -0.4532 827TIP3 H159055 7.808 0.099 1.031 -0.1656 -4.4783 1.3329 827TIP3 H259056 7.836 0.153 1.170 -0.0126 2.3165 -0.9648 828TIP3 OH259057 0.694 5.495 0.231 -0.0810 -0.1328 0.5817 828TIP3 H159058 0.726 5.460 0.148 -0.3394 -1.1703 0.8965 828TIP3 H259059 0.760 5.558 0.258 2.0770 -2.5571 1.4478 829TIP3 OH259060 5.370 1.287 12.223 -0.5568 0.4173 -0.5761 829TIP3 H159061 5.342 1.306 12.312 0.0565 -0.9551 -0.0498 829TIP3 H259062 5.320 1.347 12.167 -2.3689 -0.0141 0.5272 830TIP3 OH259063 8.207 8.974 9.141 -0.2856 0.0531 0.0314 830TIP3 H159064 8.220 8.894 9.090 1.5880 0.7013 -0.6060 830TIP3 H259065 8.199 8.943 9.231 1.4099 -0.8571 -0.0766 831TIP3 OH259066 4.141 6.639 9.230 -0.0384 -0.0030 0.2106 831TIP3 H159067 4.106 6.588 9.157 2.0126 -0.1511 -0.7285 831TIP3 H259068 4.140 6.578 9.304 -2.0630 0.1284 0.3617 832TIP3 OH259069 10.419 6.290 10.730 -0.4046 0.5703 0.4736 832TIP3 H159070 10.421 6.237 10.650 -0.2750 0.7403 0.3639 832TIP3 H259071 10.509 6.285 10.763 -0.3321 0.9131 0.3368 833TIP3 OH259072 10.084 6.980 0.401 0.2569 -0.2572 -0.2736 833TIP3 H159073 10.018 6.910 0.393 -0.6488 0.3681 1.1108 833TIP3 H259074 10.095 7.013 0.312 -2.0461 0.2280 -0.4655 834TIP3 OH259075 6.498 7.142 0.236 0.1817 0.1920 0.1453 834TIP3 H159076 6.476 7.049 0.240 -1.1517 0.4675 -0.1985 834TIP3 H259077 6.565 7.154 0.303 0.0467 -0.9315 0.5002 835TIP3 OH259078 6.525 1.085 11.430 0.0026 0.7433 -0.3805 835TIP3 H159079 6.531 1.058 11.522 0.2406 0.4549 -0.4809 835TIP3 H259080 6.607 1.055 11.391 0.2245 1.5084 -0.5224 836TIP3 OH259081 10.874 9.170 12.179 -0.2094 -0.1209 -0.3267 836TIP3 H159082 10.861 9.252 12.131 -0.8341 0.4067 0.6974 836TIP3 H259083 10.819 9.179 12.257 1.6855 -0.4110 1.1314 837TIP3 OH259084 11.214 8.978 10.103 0.2437 0.0500 -0.3434 837TIP3 H159085 11.252 8.943 10.184 -0.7417 -0.4402 -0.0741 837TIP3 H259086 11.129 9.014 10.130 0.6603 1.5185 -0.8462 838TIP3 OH259087 2.919 0.375 3.146 0.1546 -0.1383 0.2313 838TIP3 H159088 2.997 0.348 3.096 0.4607 -0.1749 0.7224 838TIP3 H259089 2.906 0.467 3.121 0.1175 -0.2502 -0.1590 839TIP3 OH259090 6.251 10.284 2.851 -0.0624 -0.2051 -0.1413 839TIP3 H159091 6.254 10.378 2.839 4.0284 0.0689 1.6730 839TIP3 H259092 6.171 10.269 2.902 -0.6622 2.2683 -0.2442 840TIP3 OH259093 9.923 11.789 4.920 -0.3655 0.5809 -0.0282 840TIP3 H159094 9.951 11.847 4.991 0.3012 0.5299 -0.2485 840TIP3 H259095 9.963 11.705 4.940 0.0154 0.6273 -0.5910 841TIP3 OH259096 8.051 10.451 8.387 0.2256 -0.1991 -0.5603 841TIP3 H159097 7.981 10.424 8.328 0.2478 -0.6910 -0.3710 841TIP3 H259098 8.044 10.546 8.391 -0.0483 -0.1966 -1.0128 842TIP3 OH259099 4.559 2.218 12.632 -0.4385 -0.0977 0.0768 842TIP3 H159100 4.612 2.286 12.674 -0.6072 0.7266 -0.9962 842TIP3 H259101 4.482 2.264 12.600 -1.5848 -1.1926 1.1613 843TIP3 OH259102 6.011 7.247 2.663 -0.1840 0.3801 0.1754 843TIP3 H159103 6.050 7.161 2.641 1.3431 1.2674 -0.8221 843TIP3 H259104 5.963 7.271 2.584 2.5345 2.0682 -1.1323 844TIP3 OH259105 6.470 3.598 9.710 0.0530 0.8678 -0.6239 844TIP3 H159106 6.562 3.575 9.695 0.3057 0.9368 0.6691 844TIP3 H259107 6.473 3.687 9.746 -0.6215 1.3584 -1.7505 845TIP3 OH259108 1.769 6.142 1.866 0.0957 0.2723 -0.4529 845TIP3 H159109 1.791 6.159 1.775 1.4631 1.6973 0.0874 845TIP3 H259110 1.765 6.229 1.906 1.4050 -0.3788 1.2277 846TIP3 OH259111 11.684 3.490 8.836 -0.5083 0.3723 0.3579 846TIP3 H159112 11.673 3.520 8.745 1.2766 -2.6333 -1.0109 846TIP3 H259113 11.596 3.464 8.863 -0.8656 -0.0276 -1.0771 847TIP3 OH259114 7.757 2.756 12.897 -0.7566 -0.4280 0.1779 847TIP3 H159115 7.668 2.786 12.879 0.1122 1.8809 -0.6232 847TIP3 H259116 7.755 2.733 12.990 -1.9396 0.6550 0.4591 848TIP3 OH259117 3.482 1.570 2.328 -0.4069 -0.0587 -0.1760 848TIP3 H159118 3.432 1.605 2.254 0.7170 -0.4855 -1.1630 848TIP3 H259119 3.427 1.499 2.363 -1.9086 1.4881 0.7625 849TIP3 OH259120 7.674 4.398 1.444 -0.0036 -0.2054 0.7259 849TIP3 H159121 7.770 4.400 1.449 0.2783 2.3038 -2.6167 849TIP3 H259122 7.648 4.488 1.463 -1.5411 -0.4304 -0.2165 850TIP3 OH259123 4.591 10.217 3.492 0.1890 0.0008 -0.0073 850TIP3 H159124 4.666 10.232 3.549 -0.2456 1.7734 0.1406 850TIP3 H259125 4.629 10.207 3.405 0.6657 -0.1682 0.2167 851TIP3 OH259126 6.990 6.404 0.189 0.0383 -0.3414 0.3408 851TIP3 H159127 6.929 6.337 0.161 0.4292 -0.2798 -0.6976 851TIP3 H259128 7.074 6.359 0.197 -0.0755 -0.3829 1.5660 852TIP3 OH259129 3.032 6.772 8.996 -0.0654 0.0857 -0.2224 852TIP3 H159130 3.112 6.720 9.002 -0.1448 0.0771 1.2577 852TIP3 H259131 2.969 6.725 9.050 -0.6299 0.8570 -0.1978 853TIP3 OH259132 1.673 11.077 4.999 -0.7348 0.1950 -0.0007 853TIP3 H159133 1.675 11.163 4.958 -2.6910 -0.1806 -1.0008 853TIP3 H259134 1.764 11.058 5.020 -0.2689 2.4946 0.2591 854TIP3 OH259135 10.235 3.582 3.707 -0.2999 -0.7249 0.2380 854TIP3 H159136 10.295 3.652 3.732 0.6357 -1.4381 0.0362 854TIP3 H259137 10.177 3.622 3.642 0.2514 -0.1461 0.0973 855TIP3 OH259138 6.547 8.554 11.527 -0.5038 -0.1905 -0.0809 855TIP3 H159139 6.576 8.541 11.617 -0.1382 1.4853 0.0890 855TIP3 H259140 6.470 8.498 11.518 0.5934 -1.8897 0.6297 856TIP3 OH259141 11.200 7.358 12.027 0.1569 0.3734 0.1891 856TIP3 H159142 11.147 7.434 12.048 -1.0988 -0.9414 2.0872 856TIP3 H259143 11.286 7.377 12.064 1.1564 2.4973 -2.8625 857TIP3 OH259144 11.918 10.469 0.658 0.6759 -0.4199 -0.1036 857TIP3 H159145 11.850 10.402 0.650 1.9361 -1.8028 0.3710 857TIP3 H259146 11.907 10.504 0.747 0.1737 -0.1384 -0.2681 858TIP3 OH259147 10.082 8.429 12.407 -0.2089 0.1664 -0.9039 858TIP3 H159148 10.062 8.464 12.494 -1.1142 -2.4868 0.0799 858TIP3 H259149 10.147 8.360 12.423 -0.5117 -0.4884 -2.2914 859TIP3 OH259150 1.970 4.927 1.656 0.2077 0.4780 -0.1250 859TIP3 H159151 1.952 5.021 1.658 2.0724 0.8933 -1.1428 859TIP3 H259152 2.060 4.919 1.688 0.4833 -0.8344 -1.1403 860TIP3 OH259153 9.907 5.621 2.598 -0.1728 -0.3168 0.1613 860TIP3 H159154 9.881 5.585 2.514 -1.6223 2.3537 -0.6502 860TIP3 H259155 9.840 5.589 2.659 -1.7942 1.3616 -0.6611 861TIP3 OH259156 2.151 3.817 0.995 0.2454 -0.5300 -0.4469 861TIP3 H159157 2.062 3.819 1.030 0.4793 -1.4462 0.2275 861TIP3 H259158 2.140 3.786 0.905 -0.5044 3.1394 -1.8277 862TIP3 OH259159 1.248 5.814 8.661 0.2239 0.4069 -0.8386 862TIP3 H159160 1.285 5.735 8.622 1.7462 0.4667 0.3578 862TIP3 H259161 1.198 5.782 8.737 0.9158 0.5695 -0.3003 863TIP3 OH259162 10.984 0.833 1.902 0.3166 0.0104 0.3425 863TIP3 H159163 11.020 0.886 1.973 0.6791 -0.3536 0.4300 863TIP3 H259164 10.889 0.835 1.917 0.4023 -0.2461 0.9646 864TIP3 OH259165 7.148 11.419 0.206 0.3961 0.1075 0.2790 864TIP3 H159166 7.058 11.401 0.232 0.1269 -0.9475 -1.2576 864TIP3 H259167 7.140 11.484 0.135 0.8787 0.3903 0.4784 865TIP3 OH259168 11.330 4.822 1.851 -0.0434 0.2614 -0.2440 865TIP3 H159169 11.380 4.903 1.849 1.5809 -0.6877 -0.5204 865TIP3 H259170 11.397 4.753 1.857 -1.3358 -1.0792 -0.6141 866TIP3 OH259171 9.490 4.212 9.822 0.6583 -0.2346 -0.2758 866TIP3 H159172 9.571 4.258 9.801 -0.0709 0.0869 -2.6422 866TIP3 H259173 9.427 4.243 9.758 -1.0035 -1.4577 0.6803 867TIP3 OH259174 9.940 2.866 8.042 0.1501 -0.4488 -0.2524 867TIP3 H159175 9.884 2.928 8.088 -0.2664 -0.0105 -1.3311 867TIP3 H259176 10.026 2.907 8.043 -0.3869 0.8748 -2.1792 868TIP3 OH259177 5.371 10.283 11.106 0.2564 0.2536 0.1605 868TIP3 H159178 5.372 10.304 11.013 1.3071 1.1364 0.3531 868TIP3 H259179 5.321 10.201 11.112 1.7422 -0.8202 -1.3850 869TIP3 OH259180 9.930 6.442 11.266 -0.0963 0.3274 -0.5826 869TIP3 H159181 9.995 6.506 11.237 -1.6754 2.4891 0.3345 869TIP3 H259182 9.890 6.410 11.186 1.3426 -0.2389 -1.1036 870TIP3 OH259183 5.566 1.632 12.362 -0.0749 0.1758 0.3885 870TIP3 H159184 5.519 1.592 12.289 0.6488 0.9523 -0.5278 870TIP3 H259185 5.594 1.558 12.415 -0.0731 -0.4529 -0.4609 871TIP3 OH259186 8.782 11.401 4.313 0.1080 -0.2927 0.5173 871TIP3 H159187 8.794 11.310 4.286 -0.7533 -0.5450 0.9634 871TIP3 H259188 8.816 11.452 4.239 -0.6487 -0.9734 -0.3305 872TIP3 OH259189 2.169 1.943 1.953 0.1964 -0.0299 0.5093 872TIP3 H159190 2.260 1.931 1.981 0.0459 -1.9420 0.2842 872TIP3 H259191 2.174 2.011 1.885 1.4325 -0.0036 0.6037 873TIP3 OH259192 0.288 0.151 1.751 -0.7297 0.1970 -0.6538 873TIP3 H159193 0.209 0.172 1.701 -2.2953 -1.0177 1.1590 873TIP3 H259194 0.264 0.073 1.802 1.6433 -0.1908 -0.0057 874TIP3 OH259195 8.894 10.070 8.647 -0.6770 0.1004 -0.0210 874TIP3 H159196 8.911 9.978 8.628 0.8478 0.1517 0.9393 874TIP3 H259197 8.850 10.070 8.732 0.1731 0.2885 0.4285 875TIP3 OH259198 1.601 10.826 8.306 -0.3412 0.2383 0.4136 875TIP3 H159199 1.527 10.882 8.329 -0.7854 -1.6522 4.4892 875TIP3 H259200 1.563 10.757 8.252 -0.8731 0.9341 -0.1178 876TIP3 OH259201 6.452 2.249 0.172 -0.4983 -0.5810 -0.1994 876TIP3 H159202 6.364 2.241 0.208 0.4273 0.2708 2.4717 876TIP3 H259203 6.447 2.325 0.113 -1.4551 -0.2096 0.3415 877TIP3 OH259204 9.500 6.272 12.666 -0.2882 -0.2977 0.0181 877TIP3 H159205 9.472 6.208 12.601 -0.4402 1.5454 -1.8454 877TIP3 H259206 9.421 6.323 12.685 -0.2944 -0.9250 1.8605 878TIP3 OH259207 3.965 4.399 12.660 0.0481 -0.6387 0.2895 878TIP3 H159208 3.875 4.428 12.674 0.3387 0.9228 -0.8168 878TIP3 H259209 4.017 4.450 12.722 0.3827 0.0567 -0.5332 879TIP3 OH259210 2.845 5.897 9.372 -0.1310 0.1023 0.2754 879TIP3 H159211 2.776 5.832 9.375 0.5172 -0.5894 0.5075 879TIP3 H259212 2.924 5.847 9.349 0.7081 0.5006 2.0655 880TIP3 OH259213 4.459 10.701 2.114 -0.3886 -0.4753 -0.7576 880TIP3 H159214 4.555 10.704 2.110 -0.3489 0.2096 0.3194 880TIP3 H259215 4.432 10.792 2.105 -0.8432 -0.4561 0.6447 881TIP3 OH259216 8.602 2.133 0.161 0.1207 -0.0737 -0.0500 881TIP3 H159217 8.619 2.207 0.219 0.8592 -0.4039 0.1674 881TIP3 H259218 8.511 2.110 0.177 0.7955 -1.3459 2.3707 882TIP3 OH259219 11.232 3.365 11.686 0.0067 -0.1868 0.3715 882TIP3 H159220 11.178 3.444 11.696 3.1047 2.1317 0.4255 882TIP3 H259221 11.262 3.346 11.775 0.4279 -0.5201 0.1588 883TIP3 OH259222 11.662 11.586 9.425 0.0801 0.3583 -0.1566 883TIP3 H159223 11.722 11.513 9.438 1.0056 1.0485 -0.4045 883TIP3 H259224 11.705 11.661 9.466 -0.4761 0.9382 -0.5906 884TIP3 OH259225 1.657 11.586 3.997 -0.5245 0.5267 -0.0649 884TIP3 H159226 1.657 11.514 3.935 0.5156 1.2595 -0.9464 884TIP3 H259227 1.566 11.615 4.001 -0.5651 0.6478 -1.4685 885TIP3 OH259228 9.960 6.678 2.826 0.4186 -0.2184 0.1458 885TIP3 H159229 9.969 6.588 2.857 2.5997 -0.4799 -1.0562 885TIP3 H259230 10.045 6.719 2.846 0.5168 0.7074 -1.9034 886TIP3 OH259231 1.719 4.110 8.317 -0.0190 -0.4266 -0.2793 886TIP3 H159232 1.757 4.180 8.370 -1.7915 1.0527 -0.8483 886TIP3 H259233 1.793 4.069 8.273 1.0244 1.6268 -0.5433 887TIP3 OH259234 4.964 5.477 9.904 -0.4924 -0.0153 0.3678 887TIP3 H159235 4.901 5.517 9.844 -1.6736 -0.9702 0.9332 887TIP3 H259236 5.011 5.551 9.943 1.1809 0.6500 -2.5698 888TIP3 OH259237 9.142 7.815 9.662 0.0377 0.0197 -0.1591 888TIP3 H159238 9.079 7.823 9.734 -0.0572 -2.6284 0.1465 888TIP3 H259239 9.094 7.848 9.586 -0.3072 1.6611 0.7088 889TIP3 OH259240 6.212 10.441 11.356 0.3627 -0.0976 0.1609 889TIP3 H159241 6.142 10.379 11.336 -0.9387 1.1535 0.6630 889TIP3 H259242 6.288 10.386 11.378 -0.3583 -1.4805 -0.6937 890TIP3 OH259243 10.737 7.644 1.886 -0.0683 -0.0687 0.4190 890TIP3 H159244 10.758 7.727 1.928 2.7816 -0.1002 -0.7048 890TIP3 H259245 10.769 7.578 1.947 2.5353 -0.1404 -0.8694 891TIP3 OH259246 0.965 6.523 11.853 -0.0929 -0.2556 0.3836 891TIP3 H159247 1.039 6.529 11.793 -0.7875 0.0210 -0.4702 891TIP3 H259248 0.914 6.603 11.835 -0.8503 -0.6818 0.6057 892TIP3 OH259249 5.786 0.721 3.408 0.2730 -0.0917 0.1030 892TIP3 H159250 5.860 0.739 3.350 0.8421 -0.9813 0.5255 892TIP3 H259251 5.721 0.679 3.352 1.3353 -2.1576 0.3243 893TIP3 OH259252 2.598 8.541 12.223 0.1965 -0.0801 0.6527 893TIP3 H159253 2.615 8.451 12.196 1.6577 0.3375 0.1124 893TIP3 H259254 2.503 8.545 12.234 -0.1414 -1.1501 -1.3245 894TIP3 OH259255 9.522 0.233 11.541 -0.1453 0.0811 0.3759 894TIP3 H159256 9.516 0.313 11.488 0.1105 -1.1631 -1.6305 894TIP3 H259257 9.611 0.234 11.576 -0.2016 0.7757 0.5050 895TIP3 OH259258 11.285 5.602 2.707 -0.5970 0.1530 -0.1157 895TIP3 H159259 11.332 5.572 2.784 1.9279 -0.1351 -1.6271 895TIP3 H259260 11.306 5.696 2.702 0.1221 -0.0340 -0.9477 896TIP3 OH259261 4.436 3.869 8.760 -0.8336 -0.0898 -0.3581 896TIP3 H159262 4.367 3.821 8.806 0.8482 -1.7416 0.6172 896TIP3 H259263 4.431 3.837 8.670 -0.5832 -1.1537 -0.0134 897TIP3 OH259264 9.261 6.581 3.970 0.7897 -0.0819 0.3092 897TIP3 H159265 9.278 6.644 4.040 0.1542 -0.7889 1.1340 897TIP3 H259266 9.193 6.524 4.005 2.1127 -1.9433 0.0765 898TIP3 OH259267 1.296 7.868 9.880 -0.2800 0.2031 -0.1115 898TIP3 H159268 1.220 7.895 9.932 -0.2452 -0.4121 0.2773 898TIP3 H259269 1.364 7.933 9.900 -0.8111 0.9801 -0.7572 899TIP3 OH259270 0.540 8.936 4.524 -0.0347 0.4799 -0.6437 899TIP3 H159271 0.473 8.965 4.586 0.8699 1.7966 -0.2179 899TIP3 H259272 0.546 8.842 4.536 -0.6500 0.5698 0.4871 900TIP3 OH259273 0.360 8.223 8.749 0.3302 0.2469 0.8569 900TIP3 H159274 0.439 8.199 8.701 2.1668 3.1149 2.1359 900TIP3 H259275 0.307 8.272 8.686 0.9848 0.8523 0.7764 901TIP3 OH259276 4.895 6.197 11.968 -0.5429 -0.0947 0.0477 901TIP3 H159277 4.978 6.152 11.988 -0.1654 -1.4534 -3.8107 901TIP3 H259278 4.827 6.137 12.000 -0.0287 -0.7789 -0.1118 902TIP3 OH259279 6.639 10.191 2.801 0.2628 0.0379 -0.4916 902TIP3 H159280 6.712 10.178 2.862 -0.1518 -0.6472 -0.1284 902TIP3 H259281 6.567 10.143 2.840 -0.5892 1.2788 -0.4968 903TIP3 OH259282 5.333 2.766 11.180 0.0756 -0.4954 0.0506 903TIP3 H159283 5.296 2.834 11.237 -2.5964 0.8970 -3.0577 903TIP3 H259284 5.309 2.684 11.223 1.0818 0.4207 2.5630 904TIP3 OH259285 1.604 8.982 2.699 0.5498 0.5843 -0.2677 904TIP3 H159286 1.582 9.075 2.694 1.2229 0.7097 -1.1127 904TIP3 H259287 1.555 8.942 2.627 1.6647 0.5836 -1.0437 905TIP3 OH259288 7.256 11.716 13.006 0.7245 -0.4073 -0.1394 905TIP3 H159289 7.302 11.660 13.068 -1.0068 -2.5289 -0.6094 905TIP3 H259290 7.243 11.660 12.929 -2.1284 0.1827 -0.1988 906TIP3 OH259291 7.851 2.675 10.903 0.2084 0.6566 -0.0380 906TIP3 H159292 7.835 2.736 10.831 -3.8415 0.8273 0.7575 906TIP3 H259293 7.877 2.731 10.976 -0.0992 1.0562 -0.2267 907TIP3 OH259294 2.714 10.339 10.758 0.4495 -0.0204 -0.1602 907TIP3 H159295 2.745 10.361 10.846 1.5650 0.1695 -0.5849 907TIP3 H259296 2.646 10.273 10.772 -0.3611 1.0015 0.9161 908TIP3 OH259297 9.143 9.902 9.716 0.2572 -0.3512 0.4431 908TIP3 H159298 9.137 9.952 9.798 0.0902 -1.5659 1.1997 908TIP3 H259299 9.052 9.878 9.696 0.0373 1.5415 -1.1772 909TIP3 OH259300 3.645 5.069 0.319 -0.1476 -0.5456 -0.0134 909TIP3 H159301 3.739 5.073 0.338 -0.5864 1.1074 2.3222 909TIP3 H259302 3.626 5.153 0.277 -0.9994 0.3852 2.1153 910TIP3 OH259303 10.279 1.071 1.474 -0.5159 -0.3965 -0.2988 910TIP3 H159304 10.341 1.016 1.426 2.4688 0.4470 2.2548 910TIP3 H259305 10.282 1.155 1.429 1.4627 0.0804 0.6019 911TIP3 OH259306 10.340 9.158 11.242 0.4343 -0.1306 0.4451 911TIP3 H159307 10.303 9.141 11.328 0.2394 -1.3165 0.1377 911TIP3 H259308 10.432 9.130 11.248 0.1692 -1.1374 0.0010 912TIP3 OH259309 11.730 2.226 8.779 0.1052 -0.0539 0.0200 912TIP3 H159310 11.713 2.147 8.831 -0.9905 -0.4483 -0.9002 912TIP3 H259311 11.815 2.210 8.739 0.9416 0.2283 1.6115 913TIP3 OH259312 9.372 2.140 9.472 0.0002 0.6462 -0.0168 913TIP3 H159313 9.464 2.154 9.496 -0.7551 0.2684 3.8318 913TIP3 H259314 9.366 2.047 9.454 0.5598 0.8866 -1.5818 914TIP3 OH259315 6.577 1.969 1.963 0.2837 0.6509 -0.1872 914TIP3 H159316 6.521 1.932 1.895 1.0488 0.6646 -0.8332 914TIP3 H259317 6.663 1.929 1.948 0.3633 0.3354 1.0329 915TIP3 OH259318 3.209 2.425 11.461 0.2106 0.1124 0.5056 915TIP3 H159319 3.164 2.384 11.388 -1.7399 0.9047 1.1935 915TIP3 H259320 3.165 2.390 11.539 1.1274 0.5530 1.2484 916TIP3 OH259321 11.311 3.377 0.527 -0.5467 -0.6244 0.1172 916TIP3 H159322 11.309 3.285 0.552 2.4204 -1.3402 -1.7066 916TIP3 H259323 11.374 3.417 0.587 -0.8977 -0.0589 0.1145 917TIP3 OH259324 9.249 2.044 3.232 0.4743 0.4060 -0.7716 917TIP3 H159325 9.261 2.034 3.327 -1.0855 0.5156 -0.5314 917TIP3 H259326 9.242 2.138 3.218 0.5720 0.3838 -0.9782 918TIP3 OH259327 9.969 11.480 1.401 -0.3999 0.5395 0.1396 918TIP3 H159328 10.059 11.502 1.377 -0.3692 2.3649 1.7111 918TIP3 H259329 9.945 11.409 1.341 1.4477 1.2244 -1.5318 919TIP3 OH259330 4.599 1.342 3.068 0.0217 -0.1456 -0.2030 919TIP3 H159331 4.604 1.429 3.029 -1.2505 0.0405 0.0143 919TIP3 H259332 4.536 1.351 3.139 1.9073 -0.5962 1.6119 920TIP3 OH259333 0.528 -0.018 9.808 -0.0509 -1.0168 0.6774 920TIP3 H159334 0.529 0.011 9.717 -1.6823 -1.8344 0.3622 920TIP3 H259335 0.466 0.040 9.851 -0.3950 -1.5567 0.9201 921TIP3 OH259336 1.265 7.668 1.000 -0.9372 0.4653 0.2085 921TIP3 H159337 1.337 7.673 1.063 -1.0829 -0.5905 0.4835 921TIP3 H259338 1.307 7.643 0.918 -0.8839 0.7170 0.1591 922TIP3 OH259339 3.577 1.053 1.264 -0.4139 -0.6701 -0.7553 922TIP3 H159340 3.550 1.032 1.175 -0.3623 1.4106 -1.3229 922TIP3 H259341 3.496 1.059 1.314 -0.6005 0.1025 -1.1436 923TIP3 OH259342 2.448 3.458 11.029 -0.5127 0.8670 -0.0549 923TIP3 H159343 2.475 3.434 10.940 0.1436 -3.1625 1.0386 923TIP3 H259344 2.385 3.530 11.016 -0.0095 0.8363 -3.6894 924TIP3 OH259345 8.262 6.288 3.327 -0.0930 0.3895 -0.1199 924TIP3 H159346 8.226 6.376 3.322 0.5193 0.5989 -1.1965 924TIP3 H259347 8.337 6.296 3.386 -1.6223 -0.0215 2.0164 925TIP3 OH259348 8.003 6.503 3.859 -0.1874 0.1638 -0.5366 925TIP3 H159349 7.910 6.502 3.883 -0.5281 -0.2600 -1.7703 925TIP3 H259350 8.032 6.412 3.870 0.3579 0.4861 0.8062 926TIP3 OH259351 5.910 1.931 0.475 0.3163 -0.7622 -0.2933 926TIP3 H159352 5.898 1.980 0.394 0.4386 -1.1791 -0.5673 926TIP3 H259353 5.864 1.848 0.460 2.0734 -1.7067 -0.7329 927TIP3 OH259354 11.334 2.582 2.483 0.2910 0.3152 -0.8871 927TIP3 H159355 11.307 2.490 2.481 -0.5202 0.5547 -2.1599 927TIP3 H259356 11.378 2.596 2.398 0.8669 0.9768 -0.4940 928TIP3 OH259357 7.782 6.529 1.601 0.3614 -0.1699 0.6539 928TIP3 H159358 7.690 6.501 1.596 0.0311 0.3077 3.1192 928TIP3 H259359 7.783 6.615 1.559 0.4952 -1.6579 -2.7483 929TIP3 OH259360 9.269 3.317 1.141 0.4850 -0.0290 -0.1262 929TIP3 H159361 9.364 3.318 1.124 0.4028 1.3733 -0.6626 929TIP3 H259362 9.231 3.360 1.064 -0.5400 -0.1139 0.3276 930TIP3 OH259363 6.148 6.275 11.301 -0.5437 -0.1164 -0.1457 930TIP3 H159364 6.102 6.196 11.275 -1.7076 0.3799 0.3230 930TIP3 H259365 6.206 6.248 11.372 -0.8838 -0.5585 -0.0349 931TIP3 OH259366 8.385 11.356 9.921 0.0631 0.4643 -0.7804 931TIP3 H159367 8.425 11.281 9.877 -0.9500 0.8292 -2.3744 931TIP3 H259368 8.291 11.339 9.918 -0.0786 0.8842 0.5904 932TIP3 OH259369 2.335 1.354 4.332 0.9415 -0.4597 0.1461 932TIP3 H159370 2.336 1.265 4.368 2.6253 -0.4285 0.2815 932TIP3 H259371 2.374 1.408 4.401 -0.3076 0.4546 0.1746 933TIP3 OH259372 0.760 0.592 1.668 -0.3617 -0.5638 -0.1061 933TIP3 H159373 0.714 0.607 1.585 -0.1278 0.2617 -0.0954 933TIP3 H259374 0.701 0.538 1.719 -0.4173 -1.2708 -0.9016 934TIP3 OH259375 11.636 3.130 9.640 0.7849 -0.1743 -0.1737 934TIP3 H159376 11.663 3.183 9.715 -1.8706 0.0359 0.7562 934TIP3 H259377 11.577 3.186 9.590 0.3204 -1.2418 -0.8717 935TIP3 OH259378 8.541 11.010 3.949 -0.3260 -0.4661 -0.1517 935TIP3 H159379 8.586 11.077 3.898 0.0204 -0.4637 0.1472 935TIP3 H259380 8.469 11.056 3.992 0.5258 -0.0501 0.8724 936TIP3 OH259381 1.194 5.960 11.140 0.3015 -0.5502 -0.3536 936TIP3 H159382 1.257 6.016 11.184 -0.0116 -0.6301 0.2023 936TIP3 H259383 1.120 5.953 11.201 -0.6812 0.3414 -1.4043 937TIP3 OH259384 10.088 0.959 4.397 0.0275 -0.3077 -0.6849 937TIP3 H159385 10.112 0.897 4.466 0.0445 0.4188 -0.0239 937TIP3 H259386 10.130 1.041 4.423 2.4478 -0.6686 -3.0257 938TIP3 OH259387 5.444 8.335 4.876 -0.0591 -0.3593 -0.0743 938TIP3 H159388 5.529 8.306 4.843 0.8995 1.1210 0.9839 938TIP3 H259389 5.448 8.321 4.970 0.2433 2.4644 0.4256 939TIP3 OH259390 9.791 4.389 1.029 -0.0753 -0.4161 -0.4877 939TIP3 H159391 9.721 4.384 0.965 -0.8148 2.2120 0.0074 939TIP3 H259392 9.853 4.451 0.993 0.5880 -0.5580 0.3712 940TIP3 OH259393 8.667 8.770 10.895 0.4817 0.1525 -0.3214 940TIP3 H159394 8.624 8.770 10.810 0.2539 0.7408 -0.2089 940TIP3 H259395 8.596 8.760 10.958 0.7103 -0.9997 -0.2180 941TIP3 OH259396 1.807 2.409 9.256 0.2078 -0.0664 0.5624 941TIP3 H159397 1.777 2.323 9.287 -0.4493 0.1066 0.4366 941TIP3 H259398 1.732 2.467 9.271 -1.6987 -0.6840 -4.6380 942TIP3 OH259399 1.574 5.773 3.019 0.4778 -0.4812 0.6928 942TIP3 H159400 1.629 5.765 2.941 0.9084 -0.7546 1.0160 942TIP3 H259401 1.616 5.716 3.083 -1.7182 -2.9663 0.0990 943TIP3 OH259402 11.405 8.295 9.059 0.0252 -0.1710 0.6594 943TIP3 H159403 11.406 8.309 8.964 -2.4569 -3.3750 -0.0279 943TIP3 H259404 11.395 8.383 9.096 0.1500 1.1022 -2.0829 944TIP3 OH259405 10.301 5.805 11.395 -0.2846 -0.6392 0.6282 944TIP3 H159406 10.241 5.852 11.453 0.8515 -0.7921 1.9829 944TIP3 H259407 10.300 5.856 11.314 -3.7416 -1.7449 -0.1805 945TIP3 OH259408 4.803 9.467 12.028 -0.0119 -0.1971 0.2166 945TIP3 H159409 4.811 9.562 12.015 -0.4174 -0.0241 1.1610 945TIP3 H259410 4.881 9.442 12.077 -0.7260 -0.0443 1.4709 946TIP3 OH259411 10.919 0.499 3.770 0.4538 -0.4181 0.5027 946TIP3 H159412 10.936 0.494 3.864 0.3136 0.3587 0.5728 946TIP3 H259413 10.828 0.527 3.764 0.1423 -1.4771 0.1274 947TIP3 OH259414 3.990 7.591 8.670 0.0443 -0.0022 0.3370 947TIP3 H159415 3.938 7.514 8.692 0.3079 -0.5334 -0.7957 947TIP3 H259416 4.048 7.604 8.745 0.8006 -1.6139 0.0661 948TIP3 OH259417 5.402 10.058 11.333 -0.5617 0.3884 -0.0381 948TIP3 H159418 5.365 10.066 11.245 -0.6703 2.9597 0.1602 948TIP3 H259419 5.440 9.970 11.336 -1.1516 -0.0008 -2.4010 949TIP3 OH259420 2.305 3.331 12.364 0.7018 0.2129 -0.0713 949TIP3 H159421 2.225 3.371 12.399 1.8918 2.4748 0.2445 949TIP3 H259422 2.296 3.339 12.269 1.6203 2.9066 -0.0105 950TIP3 OH259423 5.214 3.214 4.152 -0.3663 0.3247 -0.3355 950TIP3 H159424 5.183 3.155 4.221 0.5809 1.7556 1.4261 950TIP3 H259425 5.144 3.279 4.143 -0.1305 0.6106 -0.1154 951TIP3 OH259426 0.680 5.051 3.578 0.0310 -0.3367 0.4670 951TIP3 H159427 0.589 5.076 3.560 0.4077 0.6146 -0.1444 951TIP3 H259428 0.722 5.131 3.608 0.7788 -0.6625 0.3165 952TIP3 OH259429 8.453 8.238 12.052 -0.2089 0.1737 -0.6215 952TIP3 H159430 8.431 8.249 12.144 -1.6421 -1.9913 -0.6310 952TIP3 H259431 8.528 8.179 12.052 0.4281 0.9556 -0.8512 953TIP3 OH259432 6.447 0.792 4.886 -0.6455 -0.4266 -0.0247 953TIP3 H159433 6.523 0.848 4.900 -0.9446 0.0039 -0.1256 953TIP3 H259434 6.464 0.715 4.941 0.9714 -1.4050 -1.8017 954TIP3 OH259435 11.178 10.372 3.504 0.1603 -0.3691 0.5227 954TIP3 H159436 11.271 10.351 3.505 0.8939 2.3908 0.4187 954TIP3 H259437 11.160 10.400 3.594 -0.2887 0.0892 0.2958 955TIP3 OH259438 3.799 0.048 1.871 -0.0762 -0.4228 0.0384 955TIP3 H159439 3.842 0.131 1.853 0.0547 -0.9936 -2.5815 955TIP3 H259440 3.715 0.053 1.825 0.1148 -1.8838 -0.5188 956TIP3 OH259441 7.586 10.117 8.785 -0.5639 -0.2146 0.0812 956TIP3 H159442 7.609 10.032 8.746 0.0777 0.3123 -0.7252 956TIP3 H259443 7.572 10.174 8.709 1.3572 1.0087 0.5774 957TIP3 OH259444 3.201 7.323 0.673 0.0248 0.2110 -0.1624 957TIP3 H159445 3.286 7.322 0.630 0.2940 -0.3861 0.3603 957TIP3 H259446 3.179 7.416 0.681 0.0633 0.3379 -1.3675 958TIP3 OH259447 10.554 3.556 12.489 -0.1060 -0.5656 0.3466 958TIP3 H159448 10.501 3.629 12.458 -0.5311 -1.6268 -1.6235 958TIP3 H259449 10.643 3.577 12.461 -0.3066 -0.9805 -0.6759 959TIP3 OH259450 10.549 9.505 11.830 0.0217 0.1770 -0.2124 959TIP3 H159451 10.599 9.563 11.888 -0.8926 -0.2240 1.0223 959TIP3 H259452 10.536 9.557 11.750 2.1788 0.3700 -0.5147 960TIP3 OH259453 1.782 1.516 12.128 0.1916 0.0847 -0.0861 960TIP3 H159454 1.813 1.606 12.112 2.2266 -0.7619 -1.2566 960TIP3 H259455 1.834 1.485 12.202 -0.5320 -0.1413 0.3396 961TIP3 OH259456 4.565 9.362 2.484 0.0817 -0.4049 -0.2284 961TIP3 H159457 4.550 9.333 2.394 -2.1316 2.6858 -1.0449 961TIP3 H259458 4.636 9.426 2.477 0.4978 -0.7876 0.3982 962TIP3 OH259459 5.539 4.914 2.234 -0.5684 0.1575 -0.1486 962TIP3 H159460 5.583 4.996 2.255 0.6510 -0.7365 0.8932 962TIP3 H259461 5.594 4.873 2.166 -2.3393 1.1598 -2.3335 963TIP3 OH259462 9.960 0.259 10.511 0.2067 -0.1371 -0.0571 963TIP3 H159463 9.892 0.193 10.502 1.4855 -1.4399 -0.4935 963TIP3 H259464 10.028 0.232 10.450 1.3630 0.8052 0.7703 964TIP3 OH259465 7.217 6.396 0.820 -0.1716 -0.3341 -0.3678 964TIP3 H159466 7.301 6.361 0.851 -0.6918 -1.1638 0.1539 964TIP3 H259467 7.219 6.382 0.725 0.5652 0.3058 -0.4595 965TIP3 OH259468 0.591 3.520 12.224 -0.3065 0.1533 0.0721 965TIP3 H159469 0.684 3.501 12.228 -0.4287 -0.3265 1.4933 965TIP3 H259470 0.554 3.473 12.300 -1.6374 0.6273 -0.2510 966TIP3 OH259471 2.930 9.271 11.967 0.3940 -0.1370 -0.1336 966TIP3 H159472 3.023 9.292 11.954 0.4945 1.1706 2.2632 966TIP3 H259473 2.923 9.180 11.938 2.3720 -0.2085 -0.5600 967TIP3 OH259474 6.912 5.821 2.718 -0.3007 0.3159 -0.6191 967TIP3 H159475 6.971 5.852 2.650 0.4002 0.8985 0.2335 967TIP3 H259476 6.837 5.882 2.716 0.5708 1.4744 0.3286 968TIP3 OH259477 3.464 5.800 1.185 0.5560 0.1746 -0.2543 968TIP3 H159478 3.534 5.771 1.126 1.1560 1.0376 0.0065 968TIP3 H259479 3.399 5.730 1.181 1.1411 -0.3509 -0.9975 969TIP3 OH259480 10.515 8.228 2.222 0.1640 0.7882 0.3693 969TIP3 H159481 10.477 8.315 2.215 -1.0138 0.2856 0.1905 969TIP3 H259482 10.516 8.195 2.133 -0.9104 0.0299 0.6092 970TIP3 OH259483 7.509 7.967 10.364 0.1931 0.4408 -0.4389 970TIP3 H159484 7.559 8.008 10.435 0.8786 -1.1062 0.0332 970TIP3 H259485 7.477 7.885 10.403 0.1836 -0.2032 -1.7703 971TIP3 OH259486 8.762 7.708 0.425 -0.1745 -0.3040 -0.4316 971TIP3 H159487 8.831 7.731 0.363 -0.1376 0.7154 -0.0452 971TIP3 H259488 8.682 7.706 0.372 -0.1263 0.4389 -0.5541 972TIP3 OH259489 2.551 8.765 1.861 0.2956 -0.1078 -0.1294 972TIP3 H159490 2.608 8.756 1.937 0.1236 2.4465 0.3841 972TIP3 H259491 2.598 8.824 1.802 -1.0592 0.6956 -0.4464 973TIP3 OH259492 5.069 3.224 3.727 -0.5856 0.0383 -0.3372 973TIP3 H159493 5.148 3.219 3.781 -0.3746 1.1773 -0.5168 973TIP3 H259494 5.070 3.143 3.676 0.7867 0.2899 -0.7571 974TIP3 OH259495 0.703 10.337 4.148 -0.0844 -0.0366 0.0323 974TIP3 H159496 0.702 10.415 4.204 -0.8167 -0.9669 1.4023 974TIP3 H259497 0.632 10.351 4.085 0.5887 0.9231 -0.5268 975TIP3 OH259498 9.214 4.154 11.448 0.1863 -0.2843 -1.3206 975TIP3 H159499 9.156 4.205 11.505 0.5120 -1.6905 0.3525 975TIP3 H259500 9.164 4.144 11.367 -0.2909 1.7825 -1.3389 976TIP3 OH259501 6.412 5.506 4.841 -1.0083 -0.0704 -0.4326 976TIP3 H159502 6.349 5.578 4.853 -1.8030 -0.4518 -2.0127 976TIP3 H259503 6.440 5.514 4.750 1.2573 0.0671 0.2204 977TIP3 OH259504 6.892 0.862 4.403 -0.0962 0.3173 0.5090 977TIP3 H159505 6.890 0.788 4.464 -1.6187 0.5742 0.8017 977TIP3 H259506 6.970 0.911 4.428 -2.4486 2.4550 4.8414 978TIP3 OH259507 7.468 5.344 9.290 0.0599 -0.0209 -0.4451 978TIP3 H159508 7.560 5.320 9.277 0.4763 0.5255 1.1780 978TIP3 H259509 7.421 5.261 9.289 0.9444 -0.6049 1.2123 979TIP3 OH259510 2.855 7.908 3.116 0.3095 -0.3829 0.1161 979TIP3 H159511 2.895 7.905 3.203 1.1626 1.9372 -0.1314 979TIP3 H259512 2.908 7.846 3.064 -0.5936 -2.2629 1.3182 980TIP3 OH259513 0.180 4.054 11.904 -0.3483 -0.1170 0.5926 980TIP3 H159514 0.204 4.127 11.960 2.6141 -1.7660 1.6839 980TIP3 H259515 0.223 4.072 11.821 -2.6955 1.0962 -0.4572 981TIP3 OH259516 11.126 9.488 4.264 -0.3419 -0.3797 -0.4400 981TIP3 H159517 11.181 9.437 4.322 1.7551 1.9853 -0.1874 981TIP3 H259518 11.157 9.467 4.176 -0.3163 -0.4506 -0.4136 982TIP3 OH259519 6.954 5.491 1.249 -0.1942 0.4628 0.2747 982TIP3 H159520 6.881 5.463 1.194 0.3545 1.6411 -1.1286 982TIP3 H259521 6.913 5.519 1.331 -1.4449 1.8758 -0.7673 983TIP3 OH259522 2.336 0.447 12.967 -0.0184 -0.2078 -0.2480 983TIP3 H159523 2.428 0.455 12.991 -0.1707 0.9862 -0.0269 983TIP3 H259524 2.323 0.512 12.898 -0.8993 0.2697 0.3486 984TIP3 OH259525 4.768 4.870 11.149 -0.3522 -0.3420 -0.4148 984TIP3 H159526 4.736 4.944 11.202 0.1772 -0.1038 -0.4182 984TIP3 H259527 4.853 4.899 11.118 0.0247 -1.1033 -0.1204 985TIP3 OH259528 7.017 5.296 12.027 -0.5647 0.3833 0.0814 985TIP3 H159529 7.075 5.221 12.017 -2.0701 -0.7963 -0.1249 985TIP3 H259530 7.040 5.354 11.954 -0.0011 -0.2900 -0.2867 986TIP3 OH259531 2.554 0.893 3.558 0.9190 0.0326 -0.6944 986TIP3 H159532 2.464 0.879 3.527 1.2927 -0.9991 -1.3678 986TIP3 H259533 2.587 0.804 3.573 1.1307 0.4273 1.6410 987TIP3 OH259534 8.882 11.704 11.618 -0.4737 -0.6252 -0.0895 987TIP3 H159535 8.947 11.765 11.653 -1.0759 0.3343 -0.6045 987TIP3 H259536 8.934 11.641 11.567 0.2645 -1.2384 1.3735 988TIP3 OH259537 2.758 2.130 4.476 -0.3366 0.1121 0.4614 988TIP3 H159538 2.745 2.039 4.502 -2.4985 0.7198 1.8464 988TIP3 H259539 2.802 2.126 4.392 1.3028 -2.1546 1.3422 989TIP3 OH259540 3.228 3.868 2.064 -0.0381 0.5648 0.3618 989TIP3 H159541 3.193 3.806 2.000 -0.6975 -0.4196 1.6087 989TIP3 H259542 3.294 3.918 2.017 -0.2133 -0.4141 -0.9578 990TIP3 OH259543 8.747 7.619 0.899 -0.0832 -0.5299 -0.5353 990TIP3 H159544 8.686 7.584 0.834 -2.2909 2.8077 -0.4860 990TIP3 H259545 8.816 7.660 0.848 1.2228 -2.7007 -0.6090 991TIP3 OH259546 4.488 9.331 8.785 -0.0869 0.1385 -0.8266 991TIP3 H159547 4.540 9.267 8.833 0.8975 1.5977 0.1306 991TIP3 H259548 4.402 9.290 8.777 0.8796 -1.8844 -1.5229 992TIP3 OH259549 9.109 11.878 8.968 -0.0776 0.7562 -0.1450 992TIP3 H159550 9.131 11.845 8.880 -0.5950 0.9382 -0.3436 992TIP3 H259551 9.187 11.928 8.994 -0.3006 1.5297 -0.9136 993TIP3 OH259552 9.785 0.808 12.496 -0.0428 0.1801 0.5187 993TIP3 H159553 9.797 0.729 12.549 0.5851 -0.0491 0.0529 993TIP3 H259554 9.716 0.785 12.433 -0.5489 0.3398 1.0036 994TIP3 OH259555 5.122 4.892 1.467 0.0648 0.0261 0.1974 994TIP3 H159556 5.087 4.874 1.379 -0.5898 1.4632 0.1221 994TIP3 H259557 5.209 4.853 1.467 -0.0652 -0.3007 -0.9766 995TIP3 OH259558 1.570 5.145 4.129 0.1382 0.1636 -0.0774 995TIP3 H159559 1.649 5.182 4.167 0.9010 0.1338 -1.5589 995TIP3 H259560 1.543 5.208 4.062 -1.6002 0.5915 0.9483 996TIP3 OH259561 3.988 8.196 2.143 0.4042 0.0599 -0.4440 996TIP3 H159562 3.897 8.167 2.134 0.1850 0.7283 -0.4938 996TIP3 H259563 4.040 8.116 2.139 -0.3006 -0.5421 1.3777 997TIP3 OH259564 5.102 4.860 1.175 0.6755 0.4960 0.3308 997TIP3 H159565 5.198 4.865 1.172 0.6462 0.5970 -1.5229 997TIP3 H259566 5.084 4.766 1.173 0.7330 0.4923 -0.1515 998TIP3 OH259567 6.264 9.037 11.663 0.0741 -0.0415 0.1980 998TIP3 H159568 6.233 8.989 11.586 -2.0226 1.0792 0.2572 998TIP3 H259569 6.341 8.989 11.692 -0.1288 -1.5336 -1.5374 999TIP3 OH259570 9.561 1.679 12.079 -0.2784 -0.2313 -0.2719 999TIP3 H159571 9.636 1.737 12.082 -0.7871 0.4317 -0.2305 999TIP3 H259572 9.510 1.701 12.157 -0.3859 -0.8621 -0.1547 1000TIP3 OH259573 3.061 8.096 1.354 -0.4313 0.3668 0.0680 1000TIP3 H159574 3.029 8.123 1.440 1.1465 -0.8776 1.0919 1000TIP3 H259575 3.116 8.169 1.325 0.3822 0.0841 0.8830 1001TIP3 OH259576 2.837 2.681 12.593 0.6838 -0.8870 -0.1015 1001TIP3 H159577 2.914 2.725 12.629 0.1125 0.4830 -0.4893 1001TIP3 H259578 2.777 2.671 12.667 -0.8656 2.7373 -0.6960 1002TIP3 OH259579 7.789 10.608 10.136 -0.2424 0.0613 -0.1025 1002TIP3 H159580 7.828 10.521 10.127 -1.3801 -0.3136 -1.8965 1002TIP3 H259581 7.796 10.628 10.230 0.6993 -1.6318 0.2271 1003TIP3 OH259582 9.790 3.604 12.260 0.1819 0.1766 0.0696 1003TIP3 H159583 9.719 3.668 12.269 0.1404 0.1754 -0.2411 1003TIP3 H259584 9.779 3.569 12.172 0.5253 0.1221 0.0497 1004TIP3 OH259585 4.439 0.408 9.232 0.1484 -0.1548 -0.1771 1004TIP3 H159586 4.515 0.389 9.289 -0.7440 -1.9660 0.5001 1004TIP3 H259587 4.396 0.482 9.274 1.1896 0.5130 -0.2341 1005TIP3 OH259588 7.890 7.099 2.034 0.0886 0.1169 -0.0269 1005TIP3 H159589 7.942 7.149 2.097 1.5725 -1.3532 -0.0115 1005TIP3 H259590 7.837 7.041 2.088 -0.4848 0.5707 -0.0899 1006TIP3 OH259591 3.161 1.187 10.218 -0.2180 0.1593 -0.2811 1006TIP3 H159592 3.239 1.165 10.268 0.6223 -0.0944 -1.6319 1006TIP3 H259593 3.158 1.283 10.219 0.0644 0.1685 -0.1476 1007TIP3 OH259594 0.593 11.540 8.792 0.2206 -0.3489 -0.1314 1007TIP3 H159595 0.645 11.588 8.727 0.2052 -0.4705 -0.2336 1007TIP3 H259596 0.510 11.586 8.796 -0.1074 -0.8662 -0.8487 1008TIP3 OH259597 7.187 0.638 0.350 -0.2606 0.3172 0.1587 1008TIP3 H159598 7.231 0.704 0.296 -2.1260 0.4655 -1.3093 1008TIP3 H259599 7.096 0.667 0.354 -1.0432 -1.8684 -0.0938 1009TIP3 OH259600 4.743 1.680 2.182 -0.2845 0.0936 -0.2024 1009TIP3 H159601 4.674 1.741 2.155 1.2770 2.0191 -0.0618 1009TIP3 H259602 4.778 1.646 2.099 -2.9433 -2.9275 -0.3001 1010TIP3 OH259603 7.142 5.852 10.451 -0.4470 -0.4188 -0.4786 1010TIP3 H159604 7.133 5.757 10.447 0.6577 -0.5869 0.5007 1010TIP3 H259605 7.122 5.874 10.542 2.1743 -0.0802 0.0838 1011TIP3 OH259606 0.387 3.160 3.599 -0.5955 0.5122 -0.2282 1011TIP3 H159607 0.481 3.147 3.591 -0.3707 1.6480 0.4072 1011TIP3 H259608 0.365 3.220 3.528 -0.9044 -0.0072 -0.5785 1012TIP3 OH259609 2.358 6.227 10.079 -0.4860 0.0557 0.3197 1012TIP3 H159610 2.274 6.252 10.042 -0.3919 -1.2599 -0.8594 1012TIP3 H259611 2.360 6.132 10.074 1.2650 0.0683 -0.1473 1013TIP3 OH259612 3.675 2.544 0.479 -0.1387 0.3354 -0.4551 1013TIP3 H159613 3.693 2.608 0.410 1.3795 -0.0185 -0.4349 1013TIP3 H259614 3.645 2.466 0.432 -1.9906 1.0191 -0.4797 1014TIP3 OH259615 10.370 1.211 2.272 -0.1897 0.2703 -0.5580 1014TIP3 H159616 10.426 1.215 2.350 -0.7163 2.0154 -0.2273 1014TIP3 H259617 10.313 1.136 2.288 0.4731 -0.0964 0.1955 1015TIP3 OH259618 6.969 5.789 8.072 0.2863 -0.0815 0.4654 1015TIP3 H159619 6.895 5.729 8.083 -0.4320 0.3485 -1.5795 1015TIP3 H259620 7.039 5.735 8.035 -0.1621 0.1806 -0.8088 1016TIP3 OH259621 10.115 10.495 11.237 -0.2604 0.3973 0.3148 1016TIP3 H159622 10.196 10.446 11.248 0.5546 1.0034 -2.2845 1016TIP3 H259623 10.063 10.443 11.176 -0.9388 1.0212 0.3464 1017TIP3 OH259624 7.442 8.725 1.182 -0.4286 -0.2678 -0.8241 1017TIP3 H159625 7.489 8.685 1.256 2.1593 2.1166 -1.0236 1017TIP3 H259626 7.474 8.677 1.106 -0.7536 -0.7083 -0.6898 1018TIP3 OH259627 4.744 6.913 9.897 -0.7278 0.2345 -0.0311 1018TIP3 H159628 4.801 6.914 9.820 -1.8202 0.1344 -0.8521 1018TIP3 H259629 4.664 6.956 9.869 -1.4070 -0.4156 0.8515 1019TIP3 OH259630 9.357 6.011 8.886 0.2946 0.2115 0.7445 1019TIP3 H159631 9.354 6.063 8.805 -1.4238 0.2278 0.7737 1019TIP3 H259632 9.368 5.921 8.856 4.5156 0.5354 0.7296 1020TIP3 OH259633 0.975 7.946 9.714 -0.3778 -0.1941 0.4720 1020TIP3 H159634 0.996 7.865 9.759 -1.6067 -0.5337 0.4720 1020TIP3 H259635 1.000 7.929 9.623 0.9683 0.0607 0.7736 1021TIP3 OH259636 6.436 8.774 0.405 -0.6675 -0.3065 0.1823 1021TIP3 H159637 6.454 8.693 0.357 -0.0073 0.7357 -1.3743 1021TIP3 H259638 6.445 8.844 0.341 -3.1528 0.9055 1.0070 1022TIP3 OH259639 2.147 3.001 12.695 -0.8538 -0.3211 0.8702 1022TIP3 H159640 2.150 2.906 12.689 0.3403 -0.3614 1.6983 1022TIP3 H259641 2.177 3.032 12.609 -1.9321 -0.6700 0.3543 1023TIP3 OH259642 7.777 5.395 12.706 0.0146 0.2288 0.2047 1023TIP3 H159643 7.822 5.408 12.789 -0.7958 2.2951 0.3630 1023TIP3 H259644 7.848 5.382 12.642 0.6502 -1.0355 1.1171 1024TIP3 OH259645 8.720 1.723 1.419 0.1316 0.0424 -0.2059 1024TIP3 H159646 8.731 1.819 1.420 -0.9003 0.1873 -1.3720 1024TIP3 H259647 8.787 1.692 1.358 1.4145 -0.1427 1.2359 1025TIP3 OH259648 8.522 5.658 11.226 0.0345 0.6483 0.2950 1025TIP3 H159649 8.476 5.590 11.276 2.2166 -1.5822 -0.5086 1025TIP3 H259650 8.503 5.637 11.134 1.3690 0.6178 0.0109 1026TIP3 OH259651 10.090 4.419 9.201 0.3422 -0.7274 0.6151 1026TIP3 H159652 10.177 4.382 9.215 0.5889 -0.4695 -0.1905 1026TIP3 H259653 10.030 4.348 9.223 0.7481 -0.8721 1.2803 1027TIP3 OH259654 11.192 8.031 11.089 0.3977 -0.3223 0.4123 1027TIP3 H159655 11.134 8.093 11.046 0.7080 -1.0400 -1.1133 1027TIP3 H259656 11.169 7.946 11.051 1.5942 -0.7832 0.6687 1028TIP3 OH259657 4.824 6.420 7.839 0.0764 -0.3096 -0.3724 1028TIP3 H159658 4.824 6.370 7.756 1.5011 0.9796 -1.2040 1028TIP3 H259659 4.915 6.446 7.850 -0.2333 0.1480 1.2693 1029TIP3 OH259660 6.365 9.782 3.463 -0.5146 0.1907 -0.3883 1029TIP3 H159661 6.363 9.733 3.381 -0.2139 -0.9034 0.2409 1029TIP3 H259662 6.348 9.716 3.531 2.0770 0.4998 0.6699 1030TIP3 OH259663 0.049 11.662 0.898 -0.1650 0.1480 -0.2579 1030TIP3 H159664 0.053 11.757 0.885 -0.2791 -0.0671 -2.1678 1030TIP3 H259665 -0.039 11.647 0.934 0.0374 0.7991 0.5301 1031TIP3 OH259666 2.380 4.214 10.770 -0.8597 0.1915 0.3807 1031TIP3 H159667 2.453 4.222 10.831 -0.1728 1.5402 -0.5860 1031TIP3 H259668 2.407 4.145 10.709 0.2208 1.5824 -0.7635 1032TIP3 OH259669 2.395 11.738 9.971 0.3114 0.2057 0.3653 1032TIP3 H159670 2.450 11.788 9.910 -0.9020 0.9467 -0.1581 1032TIP3 H259671 2.332 11.693 9.914 -0.1050 -0.0127 0.9937 1033TIP3 OH259672 0.402 0.250 8.429 -0.2777 -0.4922 -0.2026 1033TIP3 H159673 0.316 0.211 8.418 -0.7772 0.3231 0.6579 1033TIP3 H259674 0.396 0.299 8.511 1.8229 -2.5912 1.3329 1034TIP3 OH259675 2.165 9.667 10.708 0.4699 0.1042 -0.2796 1034TIP3 H159676 2.114 9.604 10.657 -2.4970 0.7356 1.5863 1034TIP3 H259677 2.241 9.618 10.738 1.0545 -0.9460 -3.1723 1035TIP3 OH259678 5.223 3.742 4.551 -0.0543 -0.2107 -0.2993 1035TIP3 H159679 5.184 3.829 4.541 -0.3807 -0.5140 -2.2204 1035TIP3 H259680 5.148 3.683 4.559 0.1839 -0.2277 2.4941 1036TIP3 OH259681 1.179 0.832 3.990 -0.4224 0.1242 -0.2749 1036TIP3 H159682 1.128 0.822 3.909 -0.6046 0.9241 -0.2749 1036TIP3 H259683 1.185 0.927 4.002 -1.6308 0.0374 1.4211 1037TIP3 OH259684 6.584 0.763 12.174 -0.5334 -0.3745 -0.1850 1037TIP3 H159685 6.529 0.821 12.227 -0.9513 1.3082 -2.2815 1037TIP3 H259686 6.544 0.677 12.183 -1.4927 0.1701 1.0008 1038TIP3 OH259687 10.577 4.687 0.819 -0.2221 0.1774 0.1428 1038TIP3 H159688 10.657 4.635 0.831 1.0014 2.2901 1.6681 1038TIP3 H259689 10.593 4.737 0.738 -0.2952 0.1057 0.0838 1039TIP3 OH259690 8.610 11.151 1.074 -0.3314 0.8191 0.4851 1039TIP3 H159691 8.575 11.105 0.997 -0.3283 0.8265 0.4793 1039TIP3 H259692 8.672 11.089 1.112 0.8863 1.4335 -0.4268 1040TIP3 OH259693 2.381 3.519 0.028 0.3604 0.3578 -0.2741 1040TIP3 H159694 2.361 3.425 0.034 0.3808 0.4366 1.7698 1040TIP3 H259695 2.477 3.522 0.029 0.3542 0.4276 0.6097 1041TIP3 OH259696 11.722 6.277 11.444 0.1566 0.5792 0.2457 1041TIP3 H159697 11.791 6.223 11.406 1.6277 1.6954 1.2050 1041TIP3 H259698 11.720 6.251 11.536 -1.5832 -0.2810 0.0126 1042TIP3 OH259699 0.022 5.049 11.245 -0.6951 0.2666 0.0759 1042TIP3 H159700 -0.026 5.125 11.278 1.2968 1.5132 0.2248 1042TIP3 H259701 0.106 5.052 11.290 1.2903 0.7362 -3.3364 1043TIP3 OH259702 4.973 11.015 8.478 -0.5585 0.1731 -0.5525 1043TIP3 H159703 5.022 10.991 8.400 -0.3362 -0.9107 -0.0970 1043TIP3 H259704 4.991 11.109 8.490 1.8471 -0.2667 -0.1274 1044TIP3 OH259705 5.419 7.844 9.191 -0.3206 -0.0174 -0.0426 1044TIP3 H159706 5.380 7.836 9.104 0.5590 0.0499 -0.4485 1044TIP3 H259707 5.475 7.767 9.200 1.0417 0.9144 -0.2992 1045TIP3 OH259708 0.360 9.162 1.128 -0.4278 0.3521 0.1989 1045TIP3 H159709 0.347 9.176 1.034 -1.4661 0.5520 0.3599 1045TIP3 H259710 0.451 9.134 1.136 -0.8343 -1.5023 -1.0699 1046TIP3 OH259711 11.451 3.867 12.453 0.0675 -0.1028 -0.2618 1046TIP3 H159712 11.503 3.925 12.397 -0.5150 0.1487 -0.5480 1046TIP3 H259713 11.493 3.872 12.538 1.5502 -1.2182 -0.8719 1047TIP3 OH259714 6.680 4.530 10.307 0.1953 0.4658 -0.3522 1047TIP3 H159715 6.679 4.437 10.332 -0.9927 0.4595 -0.3495 1047TIP3 H259716 6.628 4.574 10.374 0.8631 1.1627 -0.2812 1048TIP3 OH259717 9.088 11.630 4.670 0.8938 0.1154 -0.1950 1048TIP3 H159718 9.037 11.595 4.744 0.0808 1.5151 -0.0412 1048TIP3 H259719 9.030 11.618 4.594 1.1627 -0.0777 -0.3693 1049TIP3 OH259720 2.171 6.802 9.255 -0.3313 0.0955 -0.2974 1049TIP3 H159721 2.105 6.762 9.312 -0.2979 -2.0019 -1.6074 1049TIP3 H259722 2.121 6.835 9.181 -0.1247 0.4876 -0.2613 1050TIP3 OH259723 7.499 11.225 9.155 0.0484 0.2166 1.0854 1050TIP3 H159724 7.592 11.240 9.172 0.5643 -3.5508 2.5169 1050TIP3 H259725 7.486 11.132 9.173 -3.1092 -0.5235 -3.4361 1051TIP3 OH259726 11.482 10.452 3.032 -0.0399 0.0640 0.2250 1051TIP3 H159727 11.526 10.372 3.004 -0.8013 -0.6571 1.0171 1051TIP3 H259728 11.446 10.489 2.952 1.3734 0.3079 -0.3384 1052TIP3 OH259729 9.001 4.699 8.250 -0.3000 0.2828 -0.4659 1052TIP3 H159730 9.091 4.730 8.252 0.1120 -0.9134 0.4701 1052TIP3 H259731 9.006 4.613 8.210 -0.7168 -0.6424 1.3558 1053TIP3 OH259732 4.835 4.905 1.170 0.2314 -0.4584 -0.0580 1053TIP3 H159733 4.814 4.890 1.078 0.4099 -1.1958 0.0213 1053TIP3 H259734 4.929 4.886 1.177 -0.1310 -2.1406 0.6321 1054TIP3 OH259735 3.479 2.256 12.117 -0.1748 -0.0220 -0.2902 1054TIP3 H159736 3.519 2.235 12.033 0.0019 1.5253 -0.6153 1054TIP3 H259737 3.551 2.287 12.172 -0.1168 -1.8746 0.7913 1055TIP3 OH259738 6.628 0.557 0.882 -0.1590 0.1397 -0.3134 1055TIP3 H159739 6.704 0.596 0.839 -1.0199 -0.1121 -2.1698 1055TIP3 H259740 6.564 0.547 0.812 -1.1735 -1.5311 0.7942 1056TIP3 OH259741 3.054 3.384 0.045 -0.2650 0.1838 -0.5927 1056TIP3 H159742 2.960 3.397 0.037 -0.5476 -1.0596 0.4520 1056TIP3 H259743 3.075 3.321 -0.023 -0.0065 1.1147 -1.4065 1057TIP3 OH259744 2.269 4.737 0.645 0.2111 0.4520 -0.6844 1057TIP3 H159745 2.222 4.774 0.571 1.3105 1.5211 -0.8894 1057TIP3 H259746 2.291 4.648 0.618 -0.7858 0.2891 -0.9849 1058TIP3 OH259747 6.525 11.800 12.727 -0.5565 0.8348 -0.0726 1058TIP3 H159748 6.529 11.840 12.640 0.0367 -0.1319 -0.5043 1058TIP3 H259749 6.598 11.739 12.729 -1.5781 -0.4131 0.4692 1059TIP3 OH259750 11.772 6.911 9.157 -0.2834 0.2633 -0.4250 1059TIP3 H159751 11.693 6.890 9.107 -0.3773 -1.3911 0.3419 1059TIP3 H259752 11.742 6.918 9.248 0.5299 -1.0936 -0.0205 1060TIP3 OH259753 7.699 9.936 9.616 0.1173 -0.0458 -0.0967 1060TIP3 H159754 7.607 9.911 9.613 0.3594 -0.9914 -0.3227 1060TIP3 H259755 7.728 9.910 9.704 0.6861 -1.8525 -0.7591 1061TIP3 OH259756 7.817 2.676 3.694 0.3803 -0.2332 0.4475 1061TIP3 H159757 7.750 2.735 3.660 -1.0218 -1.1641 1.4809 1061TIP3 H259758 7.891 2.733 3.715 -0.3526 0.9265 0.0040 1062TIP3 OH259759 10.614 9.946 11.117 0.2080 -0.4519 0.2140 1062TIP3 H159760 10.693 9.925 11.167 0.2527 -0.4279 0.1526 1062TIP3 H259761 10.548 9.886 11.153 0.0641 0.0353 0.7736 1063TIP3 OH259762 0.393 10.583 12.154 0.6160 0.2456 -0.0077 1063TIP3 H159763 0.373 10.525 12.228 -0.9924 0.5880 -0.1523 1063TIP3 H259764 0.445 10.528 12.095 0.8644 -0.4057 0.7916 1064TIP3 OH259765 2.343 0.057 1.443 -0.3950 -0.4051 -0.2425 1064TIP3 H159766 2.291 0.057 1.524 -1.3738 -0.4689 -0.8579 1064TIP3 H259767 2.412 0.121 1.460 -0.1965 -0.8887 0.8883 1065TIP3 OH259768 1.539 10.193 0.071 -0.0876 0.0832 0.3013 1065TIP3 H159769 1.474 10.166 0.006 -0.4377 1.6116 -0.0121 1065TIP3 H259770 1.560 10.112 0.118 -1.0042 -0.7471 -0.6621 1066TIP3 OH259771 1.839 7.369 2.468 -0.3956 0.1542 0.0149 1066TIP3 H159772 1.885 7.335 2.391 -1.1111 -1.4217 0.2511 1066TIP3 H259773 1.771 7.305 2.486 -0.1858 0.4271 2.0312 1067TIP3 OH259774 7.399 7.816 1.865 -0.0632 -0.1563 0.1834 1067TIP3 H159775 7.354 7.852 1.942 0.1348 -0.0993 0.2726 1067TIP3 H259776 7.329 7.798 1.803 -0.0629 1.7719 -0.4518 1068TIP3 OH259777 6.283 1.612 0.317 0.4671 -0.1719 0.1196 1068TIP3 H159778 6.322 1.697 0.300 0.3573 0.0614 0.9653 1068TIP3 H259779 6.197 1.616 0.277 1.4243 -0.8533 -2.1670 1069TIP3 OH259780 2.928 5.634 11.181 -0.4196 0.0815 0.1480 1069TIP3 H159781 2.865 5.684 11.232 -0.3294 -1.2316 1.6082 1069TIP3 H259782 2.976 5.582 11.246 0.2998 -0.9940 -1.1940 1070TIP3 OH259783 8.397 10.185 2.637 -0.3152 0.2294 -0.1168 1070TIP3 H159784 8.477 10.136 2.658 -1.7364 -1.8702 0.7804 1070TIP3 H259785 8.409 10.270 2.678 1.1494 -0.3129 0.6431 1071TIP3 OH259786 3.499 8.707 4.397 -0.0693 -0.0013 -0.1359 1071TIP3 H159787 3.526 8.757 4.474 -0.3624 -0.5365 0.3178 1071TIP3 H259788 3.422 8.659 4.425 0.1337 -0.6136 -0.6046 1072TIP3 OH259789 8.486 6.347 3.498 -0.4175 -1.0532 -0.1660 1072TIP3 H159790 8.535 6.417 3.541 -1.2093 -0.6129 0.0316 1072TIP3 H259791 8.553 6.285 3.469 0.2699 -0.3561 -0.0885 1073TIP3 OH259792 5.860 10.162 9.621 0.1555 -0.0524 0.5926 1073TIP3 H159793 5.784 10.106 9.639 0.5226 -0.5858 0.5150 1073TIP3 H259794 5.920 10.106 9.571 -0.2342 0.9433 -1.0982 1074TIP3 OH259795 6.120 0.710 3.611 0.7304 -0.0282 0.2395 1074TIP3 H159796 6.082 0.781 3.560 -1.4734 -1.1730 0.1507 1074TIP3 H259797 6.111 0.737 3.702 1.7610 0.6392 0.1616 1075TIP3 OH259798 7.033 1.768 2.787 -0.2130 0.4604 0.0165 1075TIP3 H159799 6.990 1.754 2.703 0.3722 -0.6566 -0.1142 1075TIP3 H259800 7.126 1.772 2.765 -0.0431 -0.0136 0.6270 1076TIP3 OH259801 0.772 7.168 11.275 0.3435 -0.0806 -0.2847 1076TIP3 H159802 0.732 7.206 11.197 0.6729 0.4321 -0.2051 1076TIP3 H259803 0.709 7.102 11.304 -0.2613 0.4345 -0.3967 1077TIP3 OH259804 8.322 1.799 8.924 -0.1771 0.0117 0.4375 1077TIP3 H159805 8.397 1.831 8.874 -2.1375 1.5598 -1.6939 1077TIP3 H259806 8.318 1.706 8.905 -0.2354 0.3792 -1.5171 1078TIP3 OH259807 2.135 0.763 0.524 0.0465 0.5079 0.4096 1078TIP3 H159808 2.166 0.809 0.446 2.2821 -2.6096 -0.7293 1078TIP3 H259809 2.101 0.680 0.492 0.4646 -0.6200 2.6555 1079TIP3 OH259810 1.178 0.322 10.873 0.3432 -0.0583 0.5416 1079TIP3 H159811 1.162 0.258 10.804 -0.3603 -1.0782 1.5997 1079TIP3 H259812 1.091 0.345 10.906 0.6081 1.2208 0.3985 1080TIP3 OH259813 1.432 3.491 10.509 -0.3177 0.4241 0.3732 1080TIP3 H159814 1.412 3.534 10.425 1.4117 2.5216 0.9326 1080TIP3 H259815 1.354 3.440 10.529 0.2032 -2.4999 -3.8359 1081TIP3 OH259816 9.007 2.808 8.592 0.0826 -0.3286 0.0655 1081TIP3 H159817 8.997 2.757 8.672 0.9324 0.2013 0.5260 1081TIP3 H259818 8.917 2.830 8.566 -0.3102 -2.0495 -0.1623 1082TIP3 OH259819 8.476 6.991 2.800 -0.3926 0.3209 0.0190 1082TIP3 H159820 8.442 7.080 2.790 0.1972 0.5615 0.1244 1082TIP3 H259821 8.472 6.974 2.894 -0.2970 0.3197 0.0229 1083TIP3 OH259822 7.582 1.339 2.897 -0.1741 0.5818 0.1476 1083TIP3 H159823 7.664 1.372 2.859 0.4947 0.3998 1.3888 1083TIP3 H259824 7.520 1.411 2.886 -0.5879 -0.1049 -2.9633 1084TIP3 OH259825 6.634 5.208 2.174 0.6892 -0.0311 -0.0056 1084TIP3 H159826 6.558 5.183 2.226 2.6159 -0.6711 2.6967 1084TIP3 H259827 6.646 5.135 2.113 0.4394 -1.0040 1.0702 1085TIP3 OH259828 3.206 9.709 12.315 -0.1400 -0.5429 0.1329 1085TIP3 H159829 3.250 9.794 12.315 0.4252 -0.7979 -1.5786 1085TIP3 H259830 3.128 9.721 12.261 -1.4731 -0.4756 1.9884 1086TIP3 OH259831 6.652 3.016 4.167 -0.2791 0.2336 0.6362 1086TIP3 H159832 6.623 3.094 4.214 0.9723 0.3167 1.3115 1086TIP3 H259833 6.654 2.947 4.233 -1.7595 -0.5041 -0.0384 1087TIP3 OH259834 5.505 9.167 10.541 -0.3285 -0.6735 -0.4082 1087TIP3 H159835 5.560 9.165 10.619 -1.9542 -0.8865 0.7911 1087TIP3 H259836 5.433 9.107 10.561 -0.9095 -0.5412 -1.9779 1088TIP3 OH259837 1.421 7.098 9.647 -0.0326 -0.4160 0.3708 1088TIP3 H159838 1.513 7.086 9.670 0.6788 4.2945 1.0868 1088TIP3 H259839 1.423 7.138 9.560 -1.6988 -2.7377 -0.8469 1089TIP3 OH259840 8.345 4.201 2.269 0.0389 0.5720 0.3570 1089TIP3 H159841 8.281 4.200 2.198 -0.6395 -2.0116 0.8741 1089TIP3 H259842 8.321 4.125 2.323 3.2029 -0.1919 0.8781 1090TIP3 OH259843 5.383 3.297 8.597 -0.3816 0.6959 -0.6852 1090TIP3 H159844 5.301 3.344 8.581 -1.0399 0.4229 1.5604 1090TIP3 H259845 5.449 3.366 8.608 -1.1649 1.1503 1.6553 1091TIP3 OH259846 8.839 8.377 10.999 0.4499 0.7107 0.2709 1091TIP3 H159847 8.853 8.307 11.063 0.0653 0.5551 0.1852 1091TIP3 H259848 8.745 8.393 11.001 0.7463 2.5201 1.6528 1092TIP3 OH259849 2.310 0.081 10.552 0.1550 -0.1721 -0.3072 1092TIP3 H159850 2.338 -0.011 10.546 -0.1222 -0.1737 -2.1865 1092TIP3 H259851 2.309 0.099 10.646 0.8317 -1.8971 0.0828 1093TIP3 OH259852 3.750 9.055 4.331 -0.0712 -0.0696 -0.1973 1093TIP3 H159853 3.679 9.034 4.392 -0.7457 1.6392 -0.3445 1093TIP3 H259854 3.818 9.093 4.387 -0.2786 0.5595 -0.3679 1094TIP3 OH259855 8.986 9.904 3.220 0.1815 -0.0080 0.2265 1094TIP3 H159856 8.963 9.944 3.136 2.6679 1.5147 0.2076 1094TIP3 H259857 8.961 9.812 3.209 0.5100 0.1256 -2.2262 1095TIP3 OH259858 2.388 6.850 10.854 -0.3441 0.4279 0.4793 1095TIP3 H159859 2.303 6.818 10.825 -1.2177 2.6737 0.3590 1095TIP3 H259860 2.433 6.876 10.774 1.4597 -2.7127 0.2906 1096TIP3 OH259861 0.634 10.831 2.925 0.1817 -0.4520 0.2736 1096TIP3 H159862 0.725 10.862 2.927 0.5879 -1.4967 -0.6790 1096TIP3 H259863 0.587 10.897 2.874 0.5280 -0.1984 0.2830 1097TIP3 OH259864 3.197 2.660 3.609 0.3348 -0.0326 0.5734 1097TIP3 H159865 3.155 2.718 3.673 2.6006 0.0310 2.1056 1097TIP3 H259866 3.197 2.574 3.651 -2.1357 -1.0743 -1.2901 1098TIP3 OH259867 0.613 4.482 9.582 0.1194 0.6277 0.5202 1098TIP3 H159868 0.623 4.575 9.600 -1.1235 0.9677 -0.4322 1098TIP3 H259869 0.569 4.478 9.497 -3.5509 -0.6737 2.2411 1099TIP3 OH259870 10.840 11.480 12.341 0.0117 -0.1703 0.4565 1099TIP3 H159871 10.774 11.505 12.407 -1.8742 -0.6034 -1.1718 1099TIP3 H259872 10.900 11.422 12.388 -1.1618 -0.3328 1.8389 1100TIP3 OH259873 10.201 6.615 4.685 0.0456 -0.0144 -0.4119 1100TIP3 H159874 10.190 6.693 4.739 -0.6463 -0.8916 0.7629 1100TIP3 H259875 10.295 6.608 4.671 0.1288 0.9002 -0.3508 1101TIP3 OH259876 6.623 3.667 12.095 -0.6379 0.1940 0.8287 1101TIP3 H159877 6.652 3.660 12.004 -1.0146 -2.8121 0.8428 1101TIP3 H259878 6.532 3.695 12.089 -0.9730 -0.9681 0.1909 1102TIP3 OH259879 1.905 7.073 3.452 0.2649 -0.2138 -0.0035 1102TIP3 H159880 1.833 7.128 3.422 1.7214 1.6829 -0.2493 1102TIP3 H259881 1.863 7.001 3.499 -1.8462 -0.3076 -1.8564 1103TIP3 OH259882 3.763 6.258 11.304 -0.1053 -0.5025 0.9218 1103TIP3 H159883 3.667 6.253 11.302 -0.2798 1.7077 1.2663 1103TIP3 H259884 3.791 6.231 11.217 -1.3613 2.7848 -0.6572 1104TIP3 OH259885 5.418 5.836 12.278 -0.0141 0.4270 0.9048 1104TIP3 H159886 5.322 5.832 12.283 0.0044 0.9856 2.3228 1104TIP3 H259887 5.436 5.911 12.222 -0.4056 0.2674 0.5617 1105TIP3 OH259888 11.599 7.308 8.847 0.0814 0.5901 -0.0065 1105TIP3 H159889 11.520 7.254 8.855 -0.1452 0.7420 -1.0202 1105TIP3 H259890 11.671 7.249 8.872 -0.2123 -0.0351 -0.5857 1106TIP3 OH259891 4.935 5.710 0.120 0.2792 -0.2903 -0.1596 1106TIP3 H159892 4.969 5.728 0.208 -0.8257 -3.0766 0.9668 1106TIP3 H259893 4.843 5.736 0.125 0.4393 0.4416 -0.8409 1107TIP3 OH259894 0.203 6.647 2.928 0.2413 0.1638 -0.9060 1107TIP3 H159895 0.172 6.599 3.005 2.4789 0.8321 0.5301 1107TIP3 H259896 0.198 6.583 2.857 -0.9339 -0.8090 -0.0073 1108TIP3 OH259897 2.856 6.642 9.163 0.5559 0.4634 -0.0369 1108TIP3 H159898 2.815 6.660 9.248 1.8196 -0.6460 0.8530 1108TIP3 H259899 2.824 6.555 9.139 0.6388 0.5393 -0.4192 1109TIP3 OH259900 8.195 1.779 8.386 0.1847 -0.3568 0.3455 1109TIP3 H159901 8.225 1.837 8.456 -0.4932 -0.1015 0.4320 1109TIP3 H259902 8.161 1.838 8.319 0.2760 -0.6258 0.0609 1110TIP3 OH259903 7.414 11.084 8.178 0.5475 0.0168 0.4516 1110TIP3 H159904 7.500 11.042 8.187 -0.0640 -1.2930 0.5515 1110TIP3 H259905 7.407 11.142 8.254 2.1093 1.6525 -0.5899 1111TIP3 OH259906 11.711 10.184 11.945 0.0654 -0.0205 0.1206 1111TIP3 H159907 11.747 10.116 12.002 0.9706 -0.5120 -0.9901 1111TIP3 H259908 11.760 10.175 11.863 -1.1862 0.6599 -0.7449 1112TIP3 OH259909 8.388 3.732 8.932 -0.2313 0.2906 0.4410 1112TIP3 H159910 8.451 3.706 8.864 -0.4007 1.0596 -0.0254 1112TIP3 H259911 8.347 3.811 8.897 -0.2377 0.7757 1.4980 1113TIP3 OH259912 3.833 7.639 12.360 -0.5975 -0.1312 -0.0131 1113TIP3 H159913 3.859 7.549 12.382 -0.3864 -0.1734 -0.4302 1113TIP3 H259914 3.881 7.660 12.280 0.4580 0.8612 0.8479 1114TIP3 OH259915 10.109 7.107 9.987 -0.8167 0.2810 0.0429 1114TIP3 H159916 10.204 7.101 9.978 -0.8878 -1.0444 -0.0950 1114TIP3 H259917 10.079 7.149 9.907 -0.4732 -0.9248 -0.7558 1115TIP3 OH259918 1.197 7.382 10.012 -0.4208 1.0013 0.0201 1115TIP3 H159919 1.277 7.384 10.065 -1.0282 -0.6361 1.0950 1115TIP3 H259920 1.204 7.302 9.961 -3.0902 -1.5749 3.1832 1116TIP3 OH259921 10.130 11.708 12.978 -0.2737 -0.0897 0.2218 1116TIP3 H159922 10.158 11.670 12.895 -0.2129 -0.5348 0.4430 1116TIP3 H259923 10.212 11.736 13.020 -0.3017 0.1090 0.1441 1117TIP3 OH259924 1.472 9.009 1.765 -0.0701 -0.2438 0.3495 1117TIP3 H159925 1.504 9.007 1.674 -1.4294 0.1171 -0.1620 1117TIP3 H259926 1.447 8.918 1.783 0.0553 -0.2882 0.2964 1118TIP3 OH259927 10.258 5.270 11.353 -0.0645 0.3430 0.4391 1118TIP3 H159928 10.311 5.349 11.364 -0.3177 0.4879 0.6442 1118TIP3 H259929 10.216 5.281 11.268 -1.0081 0.9891 0.9626 1119TIP3 OH259930 3.330 7.736 12.599 0.6653 -0.2242 0.0642 1119TIP3 H159931 3.416 7.701 12.576 0.8232 0.9058 -1.2192 1119TIP3 H259932 3.272 7.703 12.530 0.5990 1.0777 -0.5283 1120TIP3 OH259933 1.609 11.048 4.639 -0.4434 0.1052 0.2926 1120TIP3 H159934 1.583 11.009 4.722 -1.9379 -0.8917 -0.5977 1120TIP3 H259935 1.645 11.134 4.662 -0.0855 -0.4877 2.0196 1121TIP3 OH259936 8.782 11.630 11.967 -0.0738 -0.0953 -0.2527 1121TIP3 H159937 8.758 11.705 11.912 -1.1798 -0.0770 0.2320 1121TIP3 H259938 8.809 11.563 11.905 0.8827 0.6708 -0.6965 1122TIP3 OH259939 2.028 8.709 0.872 -0.1420 0.2145 -0.1604 1122TIP3 H159940 2.107 8.686 0.823 -0.4926 1.0104 -1.1397 1122TIP3 H259941 2.044 8.799 0.900 -1.4846 1.1227 -2.0882 1123TIP3 OH259942 8.585 10.073 2.808 -0.2829 -0.0648 0.5056 1123TIP3 H159943 8.608 10.149 2.861 -0.7635 0.4895 -0.0634 1123TIP3 H259944 8.665 10.021 2.806 0.0834 0.4722 0.8220 1124TIP3 OH259945 2.391 9.327 0.416 -0.3885 -0.1682 -1.0268 1124TIP3 H159946 2.296 9.313 0.421 -0.8157 1.5762 -2.7629 1124TIP3 H259947 2.429 9.240 0.423 -2.0691 -0.8524 0.2463 1125TIP3 OH259948 3.176 6.896 12.180 0.0068 -0.3849 -0.0670 1125TIP3 H159949 3.174 6.904 12.276 -1.5003 1.1506 -0.1847 1125TIP3 H259950 3.229 6.971 12.152 1.3181 -1.4097 -0.4264 1126TIP3 OH259951 3.912 6.685 3.676 0.0191 -0.9382 0.0779 1126TIP3 H159952 3.945 6.713 3.591 -2.9077 -1.3502 -1.3207 1126TIP3 H259953 3.986 6.641 3.718 1.4501 -1.0333 -2.3834 1127TIP3 OH259954 5.320 5.826 8.751 0.1841 -0.2891 0.0339 1127TIP3 H159955 5.359 5.744 8.780 1.7176 0.2390 -0.4478 1127TIP3 H259956 5.242 5.800 8.702 0.1750 -1.4001 0.6174 1128TIP3 OH259957 1.280 10.931 9.947 0.3102 -0.2881 0.4482 1128TIP3 H159958 1.260 11.025 9.946 1.5402 -0.0204 0.2146 1128TIP3 H259959 1.250 10.900 9.861 3.3252 0.6797 -1.1034 1129TIP3 OH259960 3.806 7.668 0.013 -0.5826 -0.2994 0.0191 1129TIP3 H159961 3.892 7.660 0.054 0.2157 0.6933 -1.3733 1129TIP3 H259962 3.749 7.610 0.064 0.6072 0.0074 1.7577 1130TIP3 OH259963 7.758 10.925 10.154 -0.4659 0.8931 0.3903 1130TIP3 H159964 7.831 10.965 10.107 0.5541 0.0102 1.1593 1130TIP3 H259965 7.799 10.882 10.230 -1.3957 -1.9605 -0.5838 1131TIP3 OH259966 2.618 0.315 12.941 0.1693 0.4078 -0.0046 1131TIP3 H159967 2.678 0.245 12.966 -0.3298 0.2037 0.6443 1131TIP3 H259968 2.633 0.328 12.848 0.1475 -0.6855 -0.1689 1132TIP3 OH259969 8.360 10.753 9.734 -0.3074 0.0676 0.2247 1132TIP3 H159970 8.412 10.693 9.680 1.3921 1.2465 0.4756 1132TIP3 H259971 8.362 10.836 9.686 -1.0782 0.4066 0.7698 1133TIP3 OH259972 8.053 8.749 1.770 0.9475 -0.1903 -0.2274 1133TIP3 H159973 7.991 8.822 1.770 -0.1176 -1.0055 2.0619 1133TIP3 H259974 8.010 8.682 1.716 1.8652 0.7421 -2.2156 1134TIP3 OH259975 2.857 2.597 11.573 -0.4720 0.2174 0.6231 1134TIP3 H159976 2.811 2.600 11.656 -0.8328 -3.0923 0.6765 1134TIP3 H259977 2.941 2.554 11.592 1.1129 2.6992 -0.1640 1135TIP3 OH259978 2.190 6.382 2.916 -0.3462 -0.6687 0.1644 1135TIP3 H159979 2.229 6.469 2.918 -0.8679 -0.4348 1.0219 1135TIP3 H259980 2.117 6.389 2.854 0.5549 -0.9329 -0.9492 1136TIP3 OH259981 7.532 0.463 5.186 -0.0567 -0.6942 -0.4743 1136TIP3 H159982 7.475 0.402 5.231 0.7109 -1.8435 -1.0073 1136TIP3 H259983 7.586 0.408 5.129 0.1452 0.5525 -1.5320 1137TIP3 OH259984 6.765 6.408 1.080 -0.1447 -0.2731 -1.0023 1137TIP3 H159985 6.713 6.476 1.037 -0.5861 -0.9268 -1.5102 1137TIP3 H259986 6.849 6.411 1.034 1.0638 2.1243 1.0816 1138TIP3 OH259987 2.762 8.783 3.556 -0.1206 -1.5894 -0.7244 1138TIP3 H159988 2.779 8.731 3.634 0.2429 -1.8864 -0.9950 1138TIP3 H259989 2.693 8.844 3.582 2.0785 0.4486 0.7743 1139TIP3 OH259990 10.359 0.505 11.196 0.0344 0.1727 -0.1446 1139TIP3 H159991 10.285 0.539 11.248 0.8561 -0.3181 1.4230 1139TIP3 H259992 10.418 0.580 11.188 -0.9801 0.8235 -2.1746 1140TIP3 OH259993 10.867 10.462 10.369 -0.3132 -0.2047 -0.1146 1140TIP3 H159994 10.814 10.400 10.419 -0.1664 -1.5152 -1.4928 1140TIP3 H259995 10.812 10.485 10.294 0.4730 -0.4078 -0.7730 1141TIP3 OH259996 1.368 3.409 9.817 0.0956 -0.1070 0.2677 1141TIP3 H159997 1.287 3.444 9.781 -0.1853 -1.5030 -0.5210 1141TIP3 H259998 1.407 3.483 9.864 -0.4410 1.2779 -1.3340 1142TIP3 OH259999 4.883 2.038 12.532 -0.1014 0.0628 -0.2809 1142TIP3 H160000 4.950 1.986 12.576 -1.2065 -1.9541 -0.8897 1142TIP3 H260001 4.852 1.982 12.461 0.3001 2.4677 -2.5008 1143TIP3 OH260002 7.362 2.560 12.404 -0.0008 0.3291 -0.4735 1143TIP3 H160003 7.295 2.566 12.473 -0.0237 0.5377 -0.5123 1143TIP3 H260004 7.372 2.650 12.372 1.7172 0.6580 0.8621 1144TIP3 OH260005 11.681 8.017 3.499 0.1084 -0.2353 0.2668 1144TIP3 H160006 11.603 8.029 3.553 0.4955 -0.1910 0.8122 1144TIP3 H260007 11.751 8.061 3.546 0.0453 1.6464 -1.2819 1145TIP3 OH260008 1.276 10.593 3.390 -0.3735 -0.0057 0.1208 1145TIP3 H160009 1.201 10.652 3.390 -0.7632 -0.4699 1.3932 1145TIP3 H260010 1.258 10.531 3.461 1.6272 0.4255 1.0785 1146TIP3 OH260011 3.876 10.221 0.012 -0.6821 0.1101 -0.1688 1146TIP3 H160012 3.873 10.155 0.081 -0.4403 -0.0406 -0.2991 1146TIP3 H260013 3.953 10.273 0.032 -0.9209 0.4076 -0.0197 1147TIP3 OH260014 0.950 7.949 12.446 0.3809 -0.0787 0.3574 1147TIP3 H160015 0.983 7.882 12.386 0.2636 -1.4655 1.7759 1147TIP3 H260016 0.864 7.918 12.471 -0.8583 2.0015 -0.9976 1148TIP3 OH260017 11.806 1.937 9.231 0.4401 -0.4099 -0.0767 1148TIP3 H160018 11.798 1.842 9.225 -0.6509 -0.2460 -2.9453 1148TIP3 H260019 11.716 1.968 9.247 0.3016 0.1653 -1.6800 1149TIP3 OH260020 10.898 5.071 1.002 0.1932 0.2321 -0.1582 1149TIP3 H160021 10.973 5.126 0.977 2.4578 -2.3364 0.4487 1149TIP3 H260022 10.896 5.077 1.098 -0.2179 0.0586 -0.1563 1150TIP3 OH260023 3.741 8.508 12.433 -0.1613 0.0422 -0.1638 1150TIP3 H160024 3.721 8.414 12.439 -1.0551 0.1930 -0.6406 1150TIP3 H260025 3.837 8.511 12.431 -0.1046 -0.8094 0.5546 1151TIP3 OH260026 8.008 5.648 10.017 0.3789 -0.0625 0.3173 1151TIP3 H160027 8.091 5.649 10.063 0.6437 -1.3865 -0.0695 1151TIP3 H260028 8.032 5.645 9.924 -0.1128 0.3600 0.1718 1152TIP3 OH260029 2.552 6.206 3.446 -0.4271 -0.4554 -0.6508 1152TIP3 H160030 2.577 6.226 3.356 2.3986 2.1430 0.5171 1152TIP3 H260031 2.579 6.115 3.459 2.4990 0.1689 -1.5284 1153TIP3 OH260032 8.319 5.303 11.634 0.1519 0.0493 0.0912 1153TIP3 H160033 8.267 5.225 11.618 1.5814 -0.8675 -0.2693 1153TIP3 H260034 8.379 5.278 11.705 2.3871 -0.1035 -1.7328 1154TIP3 OH260035 9.035 7.900 11.365 0.1422 0.4232 -0.4000 1154TIP3 H160036 9.108 7.945 11.408 -0.2757 -0.0295 0.8363 1154TIP3 H260037 9.005 7.961 11.298 1.2961 0.8436 -0.5528 1155TIP3 OH260038 6.180 5.758 12.008 -0.0161 0.7247 0.3008 1155TIP3 H160039 6.192 5.689 11.943 -0.6635 0.7922 0.1006 1155TIP3 H260040 6.154 5.712 12.088 1.5061 0.5777 0.7382 1156TIP3 OH260041 11.588 5.304 1.877 -0.0644 -0.2563 -0.2004 1156TIP3 H160042 11.559 5.354 1.800 1.7566 1.7828 0.3351 1156TIP3 H260043 11.537 5.341 1.949 -0.0117 -0.4375 -0.0711 1157TIP3 OH260044 8.368 6.405 2.120 0.1559 0.4878 0.4771 1157TIP3 H160045 8.277 6.377 2.110 -0.1227 2.1162 -2.8042 1157TIP3 H260046 8.417 6.350 2.058 0.9612 1.4214 0.2595 1158TIP3 OH260047 3.522 3.559 12.910 -0.2028 0.2121 -0.1619 1158TIP3 H160048 3.435 3.518 12.913 0.4985 -1.4107 -1.0929 1158TIP3 H260049 3.518 3.617 12.834 -1.4274 2.6052 1.5528 1159TIP3 OH260050 0.633 11.279 0.018 -0.3348 -0.2875 -0.1075 1159TIP3 H160051 0.572 11.278 0.092 -0.8059 0.5066 -0.4668 1159TIP3 H260052 0.703 11.339 0.045 -0.3136 -0.2915 -0.1528 1160TIP3 OH260053 3.100 7.555 11.674 -0.3165 0.1947 -0.4018 1160TIP3 H160054 3.019 7.577 11.720 -0.6372 0.4863 -1.0753 1160TIP3 H260055 3.073 7.493 11.607 -0.1975 1.1170 -1.3366 1161TIP3 OH260056 1.260 9.066 2.750 0.0202 0.1194 0.2151 1161TIP3 H160057 1.323 9.096 2.815 -0.2189 0.2577 0.3811 1161TIP3 H260058 1.193 9.020 2.800 0.7562 -1.3637 -0.0872 1162TIP3 OH260059 7.192 8.092 10.090 0.1301 -0.7252 -0.3752 1162TIP3 H160060 7.141 8.019 10.123 -0.1415 -0.2302 0.3121 1162TIP3 H260061 7.271 8.093 10.144 -0.0130 -0.3190 -0.1688 1163TIP3 OH260062 3.610 6.988 11.024 0.4382 -0.1379 -0.1873 1163TIP3 H160063 3.593 7.044 11.100 -2.5001 2.2045 -2.3692 1163TIP3 H260064 3.671 7.039 10.970 1.7731 -1.3784 0.0884 1164TIP3 OH260065 0.355 10.860 3.541 -0.6368 0.2980 0.1841 1164TIP3 H160066 0.288 10.839 3.607 -0.5980 -1.6537 -0.3602 1164TIP3 H260067 0.403 10.779 3.528 -0.5202 0.6748 -2.1264 1165TIP3 OH260068 11.501 6.703 12.087 -0.0862 0.2376 0.3138 1165TIP3 H160069 11.419 6.664 12.057 -0.8456 1.7916 0.2668 1165TIP3 H260070 11.474 6.777 12.142 1.2817 0.4004 0.8148 1166TIP3 OH260071 8.136 3.000 9.545 -0.1326 -0.4232 -0.3268 1166TIP3 H160072 8.122 3.020 9.637 -0.7292 -2.7080 0.1298 1166TIP3 H260073 8.060 3.040 9.501 0.9157 1.9937 -0.1041 1167TIP3 OH260074 8.557 6.120 2.713 0.1437 0.1445 0.6454 1167TIP3 H160075 8.547 6.195 2.655 1.2926 -0.5828 -0.5526 1167TIP3 H260076 8.516 6.047 2.665 0.2463 -0.2745 1.1785 1168TIP3 OH260077 4.120 2.536 11.396 -0.7079 0.3522 0.2604 1168TIP3 H160078 4.213 2.542 11.373 -0.7990 -1.0031 -0.6037 1168TIP3 H260079 4.078 2.603 11.342 -0.4552 -0.3498 -0.8521 1169TIP3 OH260080 2.833 2.991 12.848 -0.4360 -0.1687 0.6342 1169TIP3 H160081 2.875 3.019 12.929 -1.6323 1.9122 0.6132 1169TIP3 H260082 2.750 2.951 12.877 -0.2228 -0.7272 0.4897 1170TIP3 OH260083 9.402 5.005 0.627 -0.7705 0.3737 -0.3236 1170TIP3 H160084 9.380 4.974 0.539 0.9704 -0.0035 -0.6604 1170TIP3 H260085 9.497 5.003 0.631 -0.7937 0.5356 1.5335 1171TIP3 OH260086 0.926 2.698 0.104 0.2690 0.4821 -0.2906 1171TIP3 H160087 0.864 2.763 0.136 0.2320 -0.4659 1.7730 1171TIP3 H260088 0.919 2.625 0.167 0.5674 -1.3672 -2.2683 1172TIP3 OH260089 10.609 6.648 1.682 0.1199 -0.3737 -0.0666 1172TIP3 H160090 10.619 6.679 1.772 -1.0561 -1.8941 0.6350 1172TIP3 H260091 10.522 6.610 1.679 0.1482 -0.3806 -1.8637 1173TIP3 OH260092 9.784 11.810 9.134 0.6827 -0.7179 -0.4698 1173TIP3 H160093 9.743 11.731 9.101 -0.6065 -0.9815 1.5685 1173TIP3 H260094 9.714 11.875 9.134 1.6774 0.4221 -1.9429 1174TIP3 OH260095 1.085 0.793 11.763 0.0973 0.1578 0.4027 1174TIP3 H160096 1.008 0.801 11.706 0.1241 0.8691 0.4581 1174TIP3 H260097 1.134 0.874 11.748 1.5108 -0.8508 -0.5883 1175TIP3 OH260098 1.344 2.387 1.504 0.2757 0.1678 0.0025 1175TIP3 H160099 1.258 2.427 1.515 -0.3818 -0.8877 -0.9860 1175TIP3 H260100 1.394 2.451 1.453 -0.4441 0.1470 -0.7479 1176TIP3 OH260101 9.000 6.710 12.790 -0.0506 0.0606 0.0717 1176TIP3 H160102 9.026 6.782 12.848 -2.6172 1.2235 -0.1060 1176TIP3 H260103 8.982 6.637 12.849 -1.0714 0.7491 0.6464 1177TIP3 OH260104 4.610 9.990 9.950 0.3992 -0.2573 0.0312 1177TIP3 H160105 4.659 9.999 10.032 0.9891 0.5183 -0.3838 1177TIP3 H260106 4.651 9.916 9.905 0.2873 -0.4783 0.2927 1178TIP3 OH260107 6.046 4.620 10.388 0.1128 -0.4716 0.1004 1178TIP3 H160108 6.041 4.540 10.439 -0.1669 -1.1200 -0.9095 1178TIP3 H260109 6.108 4.600 10.318 0.0043 0.1808 -0.1941 1179TIP3 OH260110 10.846 1.134 3.286 0.1807 0.0836 -0.4245 1179TIP3 H160111 10.833 1.142 3.381 -1.1192 2.0032 -0.7202 1179TIP3 H260112 10.762 1.161 3.248 0.8657 -0.1226 -2.1519 1180TIP3 OH260113 7.344 7.953 2.375 0.0539 -0.6170 0.0020 1180TIP3 H160114 7.390 8.007 2.439 0.7665 0.0948 -1.0607 1180TIP3 H260115 7.309 7.880 2.425 1.9101 -0.9087 0.9441 1181TIP3 OH260116 8.507 7.684 10.537 -0.0343 -0.1305 0.0214 1181TIP3 H160117 8.553 7.721 10.461 0.5639 -0.2733 0.3099 1181TIP3 H260118 8.486 7.595 10.511 0.4681 -0.2877 0.1446 1182TIP3 OH260119 1.988 1.507 0.525 0.5331 0.2691 0.4011 1182TIP3 H160120 1.936 1.584 0.550 -0.1147 0.2050 -0.6699 1182TIP3 H260121 1.924 1.436 0.518 0.7050 0.2380 -1.1557 1183TIP3 OH260122 2.883 11.778 12.866 -0.0558 -0.1027 0.4888 1183TIP3 H160123 2.813 11.760 12.929 1.3542 -1.1576 1.8246 1183TIP3 H260124 2.852 11.855 12.817 -2.7757 -1.3823 0.0097 1184TIP3 OH260125 4.944 8.575 2.520 -0.2799 -0.2498 -0.3436 1184TIP3 H160126 4.954 8.504 2.585 0.6261 -1.7452 -2.0162 1184TIP3 H260127 4.870 8.547 2.466 0.8885 -0.6360 -1.8161 1185TIP3 OH260128 6.831 6.684 11.444 0.4057 0.3053 0.2206 1185TIP3 H160129 6.798 6.595 11.453 1.1544 -0.2363 -1.9457 1185TIP3 H260130 6.768 6.738 11.492 -0.9880 -1.1853 0.1315 1186TIP3 OH260131 8.955 2.467 10.375 0.0177 0.7695 0.0120 1186TIP3 H160132 8.928 2.393 10.430 -0.4082 1.3650 0.6242 1186TIP3 H260133 9.038 2.439 10.336 0.2566 0.2698 0.8438 1187TIP3 OH260134 10.547 2.671 12.414 0.1420 -0.2579 0.2845 1187TIP3 H160135 10.620 2.626 12.372 -0.8573 -1.0643 -0.6894 1187TIP3 H260136 10.502 2.602 12.463 -3.2002 -1.3144 -3.6617 1188TIP3 OH260137 4.137 5.959 1.681 -0.0122 -0.0477 -0.1616 1188TIP3 H160138 4.079 5.992 1.749 -0.5339 -0.4054 -0.4224 1188TIP3 H260139 4.091 5.978 1.599 -0.1589 -1.0694 -0.3354 1189TIP3 OH260140 0.324 7.367 1.350 0.2348 -0.2132 0.4114 1189TIP3 H160141 0.241 7.322 1.332 1.0505 -1.7343 0.2105 1189TIP3 H260142 0.309 7.458 1.324 -1.4532 -0.3920 0.6737 1190TIP3 OH260143 4.435 3.474 0.207 -0.1455 -0.3230 0.2010 1190TIP3 H160144 4.405 3.416 0.277 1.5502 0.5944 1.7948 1190TIP3 H260145 4.530 3.458 0.203 -0.0694 0.3934 -1.1815 1191TIP3 OH260146 1.354 2.195 9.098 -0.7311 0.4878 0.2700 1191TIP3 H160147 1.423 2.244 9.055 -1.0618 1.0158 0.3363 1191TIP3 H260148 1.398 2.154 9.173 -0.2977 0.0786 -0.1979 1192TIP3 OH260149 1.538 1.820 8.488 -0.0494 0.5480 -0.6454 1192TIP3 H160150 1.562 1.882 8.420 -1.4868 1.3389 -0.4828 1192TIP3 H260151 1.593 1.743 8.472 -0.8381 0.4140 -3.1493 1193TIP3 OH260152 9.660 5.481 1.125 0.2655 0.3858 -0.2691 1193TIP3 H160153 9.599 5.502 1.196 1.4862 0.3186 0.8329 1193TIP3 H260154 9.693 5.565 1.095 0.0788 0.3865 -0.4831 1194TIP3 OH260155 5.267 3.482 9.045 -0.3426 -0.1943 -0.1057 1194TIP3 H160156 5.302 3.444 9.126 0.0661 -0.1177 -0.2419 1194TIP3 H260157 5.217 3.411 9.004 -0.6699 -0.1892 0.2843 1195TIP3 OH260158 1.128 1.081 3.377 -0.5714 -0.1135 -0.7099 1195TIP3 H160159 1.184 1.029 3.319 -0.9538 -1.7973 0.3693 1195TIP3 H260160 1.187 1.114 3.444 -0.6388 -0.7735 -0.3207 1196TIP3 OH260161 4.022 5.126 12.332 0.0168 -0.3496 0.5128 1196TIP3 H160162 4.049 5.117 12.241 0.0679 1.5084 0.3014 1196TIP3 H260163 3.987 5.040 12.356 -1.3659 -0.4903 -1.7098 1197TIP3 OH260164 11.752 1.689 9.669 0.0837 -0.0190 0.1254 1197TIP3 H160165 11.821 1.628 9.646 0.1080 0.3222 -0.7586 1197TIP3 H260166 11.696 1.641 9.731 0.4472 -0.7050 -0.0717 1198TIP3 OH260167 2.095 5.201 3.185 -0.1104 0.0818 0.2642 1198TIP3 H160168 2.158 5.218 3.115 -1.6477 0.8013 -1.0044 1198TIP3 H260169 2.097 5.106 3.196 0.6566 0.0279 -0.2583 1199TIP3 OH260170 8.908 1.566 3.232 -0.0511 -0.0467 -0.1162 1199TIP3 H160171 8.999 1.538 3.225 -0.4081 -1.1999 -0.4628 1199TIP3 H260172 8.884 1.548 3.323 -0.6879 -2.3158 -0.6698 1200TIP3 OH260173 5.603 4.781 0.587 0.1718 0.2006 -0.3108 1200TIP3 H160174 5.586 4.776 0.493 -0.2037 0.3802 -0.2544 1200TIP3 H260175 5.516 4.780 0.627 0.3412 -0.1864 0.0493 1201TIP3 OH260176 2.830 7.372 8.343 0.6550 0.4921 -0.2815 1201TIP3 H160177 2.757 7.311 8.349 1.1390 -0.1855 -1.1212 1201TIP3 H260178 2.822 7.410 8.256 1.6547 -0.0314 -0.6030 1202TIP3 OH260179 6.991 5.541 10.998 -0.9297 0.5524 -0.0940 1202TIP3 H160180 6.948 5.582 10.923 -0.3976 2.3584 0.5430 1202TIP3 H260181 6.992 5.609 11.065 0.5374 -0.3125 0.8015 1203TIP3 OH260182 2.882 10.071 0.584 -0.6768 0.6746 -0.0454 1203TIP3 H160183 2.918 10.160 0.590 0.7125 0.1709 -0.4577 1203TIP3 H260184 2.957 10.014 0.602 -1.2710 -0.4408 -0.9946 1204TIP3 OH260185 1.904 11.766 4.027 -0.4177 0.1770 0.2001 1204TIP3 H160186 1.931 11.736 3.940 1.5026 2.8543 -0.2423 1204TIP3 H260187 1.820 11.723 4.042 -1.3574 0.4098 -3.4600 1205TIP3 OH260188 8.112 5.143 10.593 -0.0888 0.2939 0.1539 1205TIP3 H160189 8.027 5.138 10.549 -1.5660 0.3145 2.7925 1205TIP3 H260190 8.132 5.052 10.615 1.5105 0.0717 -1.9889 1206TIP3 OH260191 10.604 3.308 2.840 0.3254 -0.1323 -0.3223 1206TIP3 H160192 10.523 3.350 2.813 0.1392 -1.5157 -2.1577 1206TIP3 H260193 10.579 3.249 2.911 -0.6940 -1.7909 -1.9522 1207TIP3 OH260194 8.054 3.887 1.417 -0.4623 0.1447 0.0620 1207TIP3 H160195 8.112 3.882 1.493 -0.2686 1.1590 -0.0174 1207TIP3 H260196 8.112 3.904 1.343 -0.8207 0.7600 -0.0784 1208TIP3 OH260197 9.628 5.953 10.023 -0.4544 0.2493 0.2372 1208TIP3 H160198 9.554 5.952 10.083 -0.3220 0.4107 0.4057 1208TIP3 H260199 9.632 5.864 9.988 -0.6562 0.2105 0.3120 1209TIP3 OH260200 4.121 10.238 4.364 0.4669 0.1573 -0.5441 1209TIP3 H160201 4.189 10.173 4.348 0.6940 0.5778 -1.3044 1209TIP3 H260202 4.041 10.200 4.327 0.6527 0.4166 -1.2169 1210TIP3 OH260203 11.820 0.351 10.890 -0.1946 0.2284 0.1575 1210TIP3 H160204 11.725 0.353 10.903 -0.4842 -0.3740 -1.6463 1210TIP3 H260205 11.845 0.443 10.875 -0.2178 0.6008 2.1363 1211TIP3 OH260206 7.553 7.172 11.312 -0.3295 0.6047 -0.2694 1211TIP3 H160207 7.535 7.096 11.367 -1.8587 0.0223 -1.4802 1211TIP3 H260208 7.591 7.135 11.232 1.3497 1.3806 0.1280 1212TIP3 OH260209 11.308 7.404 10.874 -0.8620 -0.1113 0.1956 1212TIP3 H160210 11.320 7.404 10.780 0.3395 3.1666 0.2179 1212TIP3 H260211 11.218 7.372 10.887 -1.2668 -0.0433 -2.0809 1213TIP3 OH260212 7.779 3.278 0.858 0.1859 -0.4711 -0.1539 1213TIP3 H160213 7.795 3.372 0.866 -1.0688 -0.1116 -1.2972 1213TIP3 H260214 7.747 3.268 0.768 -1.7921 -1.6495 0.6291 1214TIP3 OH260215 10.483 5.219 12.572 0.0243 0.2310 -0.5089 1214TIP3 H160216 10.497 5.296 12.628 -3.0838 -0.1247 0.9384 1214TIP3 H260217 10.543 5.153 12.608 -0.2495 0.7231 0.9551 1215TIP3 OH260218 11.691 1.469 2.104 -0.0748 -0.2627 -0.2407 1215TIP3 H160219 11.725 1.419 2.179 -1.3137 -0.9449 -0.1078 1215TIP3 H260220 11.724 1.422 2.028 -0.7476 -0.9688 -0.1127 1216TIP3 OH260221 6.709 11.487 12.195 0.1801 0.0226 -0.3974 1216TIP3 H160222 6.692 11.393 12.206 -0.7721 -0.0372 -2.1305 1216TIP3 H260223 6.786 11.491 12.138 -0.2820 0.2721 -1.0162 1217TIP3 OH260224 2.522 1.264 10.089 -0.1755 0.0072 0.1598 1217TIP3 H160225 2.524 1.339 10.029 -0.0977 -0.8555 -0.9267 1217TIP3 H260226 2.542 1.303 10.175 0.0181 1.2075 -0.4027 1218TIP3 OH260227 9.850 0.147 12.685 0.2483 0.1247 -0.0146 1218TIP3 H160228 9.766 0.158 12.731 -0.0154 -0.2187 -0.3997 1218TIP3 H260229 9.827 0.158 12.592 0.3948 -1.2149 -0.2292 1219TIP3 OH260230 10.554 6.057 9.790 0.1065 -0.4441 0.1943 1219TIP3 H160231 10.528 6.035 9.701 1.2897 0.2632 -0.3510 1219TIP3 H260232 10.478 6.033 9.844 -0.8893 -0.2472 -1.0744 1220TIP3 OH260233 2.692 0.649 1.229 -0.1198 -0.4306 0.1655 1220TIP3 H160234 2.628 0.578 1.236 -0.5323 -0.0871 -0.0857 1220TIP3 H260235 2.641 0.726 1.204 0.3640 -0.1069 0.1489 1221TIP3 OH260236 2.150 11.790 11.786 0.3593 0.3689 -0.2721 1221TIP3 H160237 2.192 11.791 11.700 0.4408 -1.7833 -0.3119 1221TIP3 H260238 2.058 11.775 11.768 0.4736 -0.7631 0.0193 1222TIP3 OH260239 10.773 11.043 12.180 -0.1328 0.3803 -0.0702 1222TIP3 H160240 10.783 10.951 12.154 -1.0299 -0.3144 1.8802 1222TIP3 H260241 10.851 11.062 12.233 0.1032 0.7979 -0.5531 1223TIP3 OH260242 4.856 10.250 3.610 -0.5129 0.1516 -0.1052 1223TIP3 H160243 4.941 10.247 3.654 -0.0793 -1.4923 -1.0058 1223TIP3 H260244 4.867 10.317 3.542 -0.4980 1.1475 0.8557 1224TIP3 OH260245 5.501 3.378 1.970 -0.1893 -0.4401 -0.5788 1224TIP3 H160246 5.517 3.472 1.964 1.1350 -0.6188 -0.1714 1224TIP3 H260247 5.587 3.338 1.957 -0.7546 -1.6120 -0.9030 1225TIP3 OH260248 5.439 4.854 4.332 -0.3156 -0.4800 1.0291 1225TIP3 H160249 5.492 4.910 4.275 -0.7252 -0.8136 0.3081 1225TIP3 H260250 5.485 4.770 4.332 0.3847 -0.1121 2.2394 1226TIP3 OH260251 9.974 0.063 0.356 0.5422 0.2071 -0.2253 1226TIP3 H160252 10.034 -0.010 0.370 0.7543 0.0851 -1.6304 1226TIP3 H260253 9.998 0.127 0.422 1.7876 -0.1118 -0.3532 1227TIP3 OH260254 5.186 3.478 12.646 -0.3076 0.0951 0.1158 1227TIP3 H160255 5.164 3.500 12.556 -2.1031 -2.3577 -0.1258 1227TIP3 H260256 5.119 3.416 12.674 1.1491 -0.5319 2.5874 1228TIP3 OH260257 4.429 2.178 0.490 0.3543 0.4259 -0.0348 1228TIP3 H160258 4.388 2.255 0.451 -1.0642 -0.4523 -0.3589 1228TIP3 H260259 4.369 2.106 0.471 -0.4007 -0.1158 3.6617 1229TIP3 OH260260 4.935 2.127 0.362 0.6909 -0.4511 -0.0198 1229TIP3 H160261 5.010 2.164 0.409 -0.7375 -0.6292 2.6148 1229TIP3 H260262 4.963 2.039 0.338 2.1861 0.3579 -1.4284 1230TIP3 OH260263 6.624 1.284 4.532 -0.1616 0.0588 -0.0671 1230TIP3 H160264 6.545 1.297 4.480 -0.5763 0.3696 0.6312 1230TIP3 H260265 6.678 1.361 4.514 -0.5039 0.3888 0.3139 1231TIP3 OH260266 1.909 3.306 0.199 -0.3535 -0.2010 -0.5452 1231TIP3 H160267 1.817 3.311 0.173 -0.7231 -0.6514 0.6100 1231TIP3 H260268 1.906 3.273 0.289 0.9353 -0.1066 -0.4599 1232TIP3 OH260269 10.290 4.413 11.940 0.4819 -0.4737 -0.4078 1232TIP3 H160270 10.271 4.507 11.946 1.4956 -0.1749 -1.4909 1232TIP3 H260271 10.242 4.384 11.862 -0.6402 -1.0940 0.4806 1233TIP3 OH260272 8.537 7.605 10.238 0.3193 0.4918 -0.3619 1233TIP3 H160273 8.532 7.684 10.185 -0.3391 -1.0139 -2.6682 1233TIP3 H260274 8.620 7.565 10.215 2.5322 2.1805 3.5579 1234TIP3 OH260275 5.796 4.661 0.757 0.0584 0.4007 0.0928 1234TIP3 H160276 5.832 4.702 0.835 0.2336 -0.9656 0.7574 1234TIP3 H260277 5.757 4.733 0.707 0.0096 1.3008 1.4014 1235TIP3 OH260278 7.901 4.959 12.603 -0.3191 -0.4392 -1.2068 1235TIP3 H160279 7.972 4.970 12.667 -0.1039 -0.4054 -1.4501 1235TIP3 H260280 7.910 4.868 12.574 -0.5937 -0.5389 -0.9789 1236TIP3 OH260281 5.479 9.501 3.978 -0.1728 -0.4833 -0.3174 1236TIP3 H160282 5.514 9.525 4.063 0.3755 -2.1845 -0.0114 1236TIP3 H260283 5.460 9.584 3.935 1.6807 0.4660 0.5659 1237TIP3 OH260284 1.859 1.929 11.335 0.4256 -0.2740 0.0207 1237TIP3 H160285 1.862 1.999 11.400 0.0872 0.1509 -0.4146 1237TIP3 H260286 1.778 1.881 11.354 -0.2505 0.5260 -0.7657 1238TIP3 OH260287 11.360 7.115 1.669 -0.0357 0.2744 -0.2849 1238TIP3 H160288 11.410 7.078 1.597 -0.7885 -0.9722 -0.2000 1238TIP3 H260289 11.357 7.045 1.735 -0.7840 0.7809 0.2467 1239TIP3 OH260290 9.842 10.486 11.438 0.5273 -0.3557 0.4606 1239TIP3 H160291 9.910 10.552 11.453 -1.6919 2.1952 -0.0502 1239TIP3 H260292 9.839 10.475 11.343 -1.1919 1.2389 0.2865 1240TIP3 OH260293 0.567 8.700 4.699 0.0325 -0.6194 -0.1140 1240TIP3 H160294 0.507 8.651 4.754 0.1209 0.6391 1.1332 1240TIP3 H260295 0.652 8.691 4.742 0.9255 -2.7242 -2.0664 1241TIP3 OH260296 5.221 5.614 0.481 -0.0342 -0.1360 0.1566 1241TIP3 H160297 5.168 5.634 0.404 -1.0414 -1.5123 0.4557 1241TIP3 H260298 5.308 5.595 0.445 -0.4394 -0.5587 -0.6269 1242TIP3 OH260299 1.403 8.508 5.207 1.0675 -0.4161 -0.4265 1242TIP3 H160300 1.485 8.559 5.208 1.8496 -1.6182 -0.9812 1242TIP3 H260301 1.424 8.429 5.256 0.0286 -0.4540 -0.0350 1243TIP3 OH260302 11.001 2.469 3.491 -0.4464 -0.0950 -0.2910 1243TIP3 H160303 11.089 2.499 3.516 -0.6471 -0.4737 0.9158 1243TIP3 H260304 11.008 2.450 3.397 1.3363 -2.0677 0.1796 1244TIP3 OH260305 9.557 11.826 0.845 0.0230 -0.1084 -0.4572 1244TIP3 H160306 9.629 11.876 0.884 0.7650 -1.6224 0.2107 1244TIP3 H260307 9.509 11.792 0.920 -0.5293 -0.3246 -0.9035 1245TIP3 OH260308 9.600 2.786 10.928 -0.6897 0.7474 -0.6432 1245TIP3 H160309 9.606 2.867 10.878 -0.9441 0.7502 -0.6697 1245TIP3 H260310 9.570 2.813 11.014 -0.8203 0.6769 -0.6660 1246TIP3 OH260311 2.588 11.358 2.561 0.3205 -0.0839 -0.7085 1246TIP3 H160312 2.569 11.400 2.646 -2.2543 0.7170 -1.5707 1246TIP3 H260313 2.525 11.287 2.555 -0.0231 0.3068 -2.2176 1247TIP3 OH260314 11.164 1.488 1.746 -0.2128 -0.2070 -0.4396 1247TIP3 H160315 11.189 1.468 1.656 0.0477 0.6573 -0.5666 1247TIP3 H260316 11.090 1.548 1.738 -0.4754 -0.4761 -0.0719 1248TIP3 OH260317 11.853 4.970 9.132 0.6639 0.0603 -0.4056 1248TIP3 H160318 11.789 4.920 9.183 0.3574 -0.1821 -1.0196 1248TIP3 H260319 11.819 4.969 9.042 2.5127 -1.7934 -1.1685 1249TIP3 OH260320 10.322 1.796 11.206 -0.3092 -0.2077 0.2458 1249TIP3 H160321 10.410 1.836 11.203 0.1459 -1.2346 -1.1694 1249TIP3 H260322 10.288 1.808 11.118 -0.7614 -1.6142 0.2134 1250TIP3 OH260323 5.755 7.808 4.361 0.0036 0.6508 0.3473 1250TIP3 H160324 5.755 7.721 4.402 -0.4602 0.3441 -0.2854 1250TIP3 H260325 5.823 7.802 4.294 0.0533 0.8148 0.3851 1251TIP3 OH260326 11.203 2.428 11.060 0.5301 0.0820 0.3683 1251TIP3 H160327 11.137 2.493 11.083 1.4839 0.2242 3.0297 1251TIP3 H260328 11.283 2.479 11.047 0.7461 -0.3449 -0.0058 1252TIP3 OH260329 1.135 5.557 11.035 0.0387 0.4166 -0.1002 1252TIP3 H160330 1.214 5.611 11.026 -0.0587 1.0000 1.9597 1252TIP3 H260331 1.113 5.532 10.946 0.1657 3.6938 -1.1942 1253TIP3 OH260332 6.077 5.487 4.187 -0.8686 0.0531 -0.3591 1253TIP3 H160333 6.119 5.412 4.229 -0.5781 -1.2888 -2.8475 1253TIP3 H260334 5.988 5.486 4.221 0.1066 0.9733 2.5327 1254TIP3 OH260335 1.932 10.148 11.328 0.0532 0.0695 0.4012 1254TIP3 H160336 2.017 10.173 11.293 -1.0507 -0.3435 -3.0030 1254TIP3 H260337 1.941 10.055 11.349 0.1392 -0.3371 -1.2823 1255TIP3 OH260338 8.990 6.218 9.669 0.2096 -1.1581 0.0525 1255TIP3 H160339 9.055 6.178 9.726 1.4560 0.3775 -0.2184 1255TIP3 H260340 9.023 6.202 9.581 2.1346 2.4156 -0.0611 1256TIP3 OH260341 4.900 10.522 12.383 -0.2811 0.2768 0.3622 1256TIP3 H160342 4.894 10.431 12.354 0.0318 0.5042 -0.4522 1256TIP3 H260343 4.894 10.518 12.478 -2.9744 -0.3799 0.2385 1257TIP3 OH260344 11.030 4.302 2.685 -0.4326 -0.2441 0.2301 1257TIP3 H160345 11.065 4.385 2.718 1.2309 -0.0481 -1.7955 1257TIP3 H260346 10.937 4.318 2.675 0.0751 2.0700 -1.7769 1258TIP3 OH260347 10.902 6.407 3.985 -0.1998 0.0853 -0.0100 1258TIP3 H160348 10.828 6.358 3.949 -0.4507 0.9608 -0.7206 1258TIP3 H260349 10.924 6.471 3.917 0.2581 0.8138 0.8010 1259TIP3 OH260350 4.143 6.593 11.508 0.3941 -0.3726 0.0651 1259TIP3 H160351 4.077 6.524 11.509 0.0065 -0.0083 0.8675 1259TIP3 H260352 4.227 6.546 11.512 0.1514 -0.8117 0.0440 1260TIP3 OH260353 1.550 11.064 3.211 -0.3636 -0.3085 -0.2887 1260TIP3 H160354 1.553 10.985 3.158 0.4994 -1.5635 1.5167 1260TIP3 H260355 1.457 11.076 3.233 -0.3657 -1.5643 0.4494 1261TIP3 OH260356 3.084 4.869 9.270 0.3651 0.1654 -0.2171 1261TIP3 H160357 3.059 4.849 9.360 1.7247 1.6618 0.5672 1261TIP3 H260358 3.180 4.877 9.273 0.4369 0.3003 -1.7921 1262TIP3 OH260359 9.464 3.293 0.264 0.0706 -0.5476 -0.8270 1262TIP3 H160360 9.491 3.384 0.249 0.7799 -0.7462 -0.7807 1262TIP3 H260361 9.546 3.244 0.268 -0.3414 -1.3465 -1.7857 1263TIP3 OH260362 0.895 1.677 8.810 0.8262 0.0208 0.6748 1263TIP3 H160363 0.968 1.616 8.820 0.9352 -0.1840 -1.0609 1263TIP3 H260364 0.855 1.652 8.726 -0.9277 0.4508 1.3511 1264TIP3 OH260365 7.677 8.894 10.754 -0.1755 0.7769 -0.3721 1264TIP3 H160366 7.732 8.832 10.706 1.6300 1.4147 0.7530 1264TIP3 H260367 7.619 8.839 10.806 1.5803 -0.0443 0.8199 1265TIP3 OH260368 2.319 6.161 9.499 -0.0413 -0.2401 -0.3237 1265TIP3 H160369 2.237 6.193 9.536 0.7212 -0.2524 1.4945 1265TIP3 H260370 2.373 6.141 9.576 1.6839 -0.1724 -1.4793 1266TIP3 OH260371 9.743 7.887 2.964 -0.0415 0.3997 0.0107 1266TIP3 H160372 9.740 7.792 2.964 1.8139 0.2864 -0.7418 1266TIP3 H260373 9.664 7.914 2.918 0.7670 -0.9154 -2.3109 1267TIP3 OH260374 4.148 9.241 12.729 0.3310 -0.0827 0.4355 1267TIP3 H160375 4.224 9.293 12.755 0.0446 0.5952 -0.0653 1267TIP3 H260376 4.178 9.193 12.652 0.2534 0.1702 0.2488 1268TIP3 OH260377 0.190 11.204 10.741 0.2681 0.0028 -0.1824 1268TIP3 H160378 0.146 11.126 10.707 0.7210 -0.6729 0.7401 1268TIP3 H260379 0.263 11.170 10.792 1.3327 1.0764 -0.9330 1269TIP3 OH260380 9.702 6.888 2.159 0.2139 -0.4900 0.2689 1269TIP3 H160381 9.636 6.953 2.182 0.0206 0.4204 -2.5273 1269TIP3 H260382 9.774 6.906 2.219 -1.2011 -0.0663 1.9115 1270TIP3 OH260383 1.544 8.289 11.250 0.0504 -0.4399 -0.0220 1270TIP3 H160384 1.557 8.309 11.157 0.6277 1.0117 0.3257 1270TIP3 H260385 1.630 8.305 11.289 -0.2403 -0.8290 0.7883 1271TIP3 OH260386 6.637 5.260 0.102 -0.2720 -0.2784 -0.1959 1271TIP3 H160387 6.634 5.352 0.074 1.8165 0.2746 1.1640 1271TIP3 H260388 6.721 5.252 0.146 -1.0222 -2.5232 0.9388 1272TIP3 OH260389 9.150 2.404 1.547 -0.1044 -0.6821 0.6087 1272TIP3 H160390 9.101 2.462 1.606 -1.2011 0.6793 -1.5055 1272TIP3 H260391 9.092 2.329 1.534 -0.2027 -0.6179 0.6770 1273TIP3 OH260392 6.193 7.763 11.346 -0.6825 0.0590 -0.5583 1273TIP3 H160393 6.215 7.725 11.261 -2.1430 0.6620 -1.2447 1273TIP3 H260394 6.204 7.857 11.334 -0.9491 0.1546 -0.1024 1274TIP3 OH260395 7.610 1.773 3.709 -0.6057 -0.1460 0.4290 1274TIP3 H160396 7.609 1.821 3.792 0.8724 -0.7140 0.8090 1274TIP3 H260397 7.659 1.693 3.728 -0.8078 -0.5951 -0.8341 1275TIP3 OH260398 7.759 5.083 4.666 -0.8005 0.4096 -0.3710 1275TIP3 H160399 7.764 5.025 4.742 2.4138 1.5531 0.4509 1275TIP3 H260400 7.687 5.142 4.686 -2.1906 -1.3488 0.1578 1276TIP3 OH260401 6.318 8.393 0.799 0.6743 -0.5229 0.4413 1276TIP3 H160402 6.224 8.407 0.814 0.0246 -3.3341 -0.5213 1276TIP3 H260403 6.341 8.461 0.736 -1.3213 -1.2113 -1.1527 1277TIP3 OH260404 4.548 3.645 0.442 -0.3519 -0.5065 -0.2693 1277TIP3 H160405 4.488 3.582 0.403 -1.9523 1.3678 -1.0448 1277TIP3 H260406 4.492 3.721 0.463 1.5707 0.9155 -0.0042 1278TIP3 OH260407 7.217 11.072 1.683 0.4855 0.7942 0.0250 1278TIP3 H160408 7.267 11.122 1.619 0.6960 -1.9708 -2.1564 1278TIP3 H260409 7.264 10.988 1.690 -1.9756 -0.6380 0.4662 1279TIP3 OH260410 2.453 1.514 0.126 -0.2415 0.0674 -0.5340 1279TIP3 H160411 2.372 1.546 0.089 -0.5330 0.5408 0.4645 1279TIP3 H260412 2.426 1.453 0.195 0.1981 0.9625 0.4700 1280TIP3 OH260413 5.778 3.659 2.626 -0.1401 -0.0173 -0.0881 1280TIP3 H160414 5.847 3.725 2.629 0.7372 -0.8339 -1.3430 1280TIP3 H260415 5.767 3.632 2.717 2.7490 -1.4211 -0.0571 1281TIP3 OH260416 0.048 7.500 3.585 -0.6812 -0.0311 0.4233 1281TIP3 H160417 -0.031 7.458 3.551 -0.7992 0.9039 -0.5094 1281TIP3 H260418 0.114 7.487 3.517 -0.7177 1.2616 0.1167 1282TIP3 OH260419 11.207 7.206 12.921 0.4585 -0.1686 0.5332 1282TIP3 H160420 11.228 7.123 12.963 0.9274 -0.7324 -0.7398 1282TIP3 H260421 11.176 7.181 12.833 -1.7715 0.8764 0.9574 1283TIP3 OH260422 2.030 4.815 3.788 0.1348 0.0284 0.4692 1283TIP3 H160423 1.945 4.771 3.797 -0.4155 1.2855 1.9011 1283TIP3 H260424 2.035 4.837 3.695 -0.3870 -1.3937 0.0607 1284TIP3 OH260425 5.410 6.923 0.813 0.4888 0.7161 -0.0068 1284TIP3 H160426 5.319 6.896 0.813 1.0736 -1.6597 -2.2097 1284TIP3 H260427 5.450 6.874 0.885 0.2883 0.7149 0.1032 1285TIP3 OH260428 1.996 5.981 1.947 0.0262 0.5338 0.1946 1285TIP3 H160429 1.947 5.899 1.943 -1.8571 1.4782 1.8896 1285TIP3 H260430 1.967 6.030 1.871 -0.9708 0.6937 0.6627 1286TIP3 OH260431 2.330 3.698 1.145 0.5898 -0.1023 0.2770 1286TIP3 H160432 2.409 3.747 1.125 0.3037 -0.1859 -1.1459 1286TIP3 H260433 2.259 3.747 1.102 0.1570 -1.1221 -0.2212 1287TIP3 OH260434 4.552 3.269 3.272 -0.7294 0.2364 -0.4523 1287TIP3 H160435 4.508 3.253 3.189 -0.5745 1.4523 -0.7848 1287TIP3 H260436 4.509 3.209 3.334 -1.4341 -0.0585 -1.2114 1288TIP3 OH260437 0.435 9.045 3.236 0.0075 0.0620 0.5738 1288TIP3 H160438 0.389 8.961 3.229 2.1012 -1.2495 1.4354 1288TIP3 H260439 0.437 9.062 3.330 -0.1211 0.9332 0.4209 1289TIP3 OH260440 1.643 4.153 4.172 0.2052 0.3625 -0.0621 1289TIP3 H160441 1.696 4.232 4.162 1.5678 -0.5366 -0.3186 1289TIP3 H260442 1.582 4.173 4.242 1.2948 1.2584 0.6581 1290TIP3 OH260443 3.499 4.190 1.485 -0.3110 -0.1255 0.0602 1290TIP3 H160444 3.511 4.224 1.574 0.5161 0.4957 -0.2780 1290TIP3 H260445 3.577 4.219 1.438 0.0741 -1.8696 -0.4448 1291TIP3 OH260446 4.846 2.860 1.011 0.0037 -0.1741 0.0051 1291TIP3 H160447 4.813 2.861 1.101 2.8455 -2.8118 1.2525 1291TIP3 H260448 4.927 2.911 1.015 0.6238 -1.0750 -0.8095 1292TIP3 OH260449 9.097 10.318 9.323 0.7974 0.1153 -0.0726 1292TIP3 H160450 9.158 10.346 9.391 1.1349 0.0994 -0.3653 1292TIP3 H260451 9.020 10.374 9.334 0.3574 -0.6777 1.0775 1293TIP3 OH260452 7.336 6.582 0.343 0.1806 -0.2069 0.3448 1293TIP3 H160453 7.381 6.596 0.426 0.9019 -1.3398 0.1682 1293TIP3 H260454 7.245 6.603 0.361 0.1336 -1.4447 1.7200 1294TIP3 OH260455 2.141 10.552 11.198 -0.4418 -0.1364 -0.2199 1294TIP3 H160456 2.132 10.599 11.280 -0.2660 0.5404 -0.5848 1294TIP3 H260457 2.158 10.461 11.224 1.9863 0.4589 0.5303 1295TIP3 OH260458 9.839 5.041 9.083 0.3516 0.4273 -0.1007 1295TIP3 H160459 9.902 5.072 9.018 1.4331 -1.3116 0.0523 1295TIP3 H260460 9.769 5.001 9.032 -0.2130 1.5281 -0.2362 1296TIP3 OH260461 8.791 3.008 9.416 -0.2465 -0.7350 -0.1236 1296TIP3 H160462 8.874 2.973 9.448 0.3199 0.7196 0.0377 1296TIP3 H260463 8.815 3.085 9.365 -1.3025 -1.7138 -2.2313 1297TIP3 OH260464 8.463 0.912 3.166 -0.4597 0.0010 0.2815 1297TIP3 H160465 8.438 0.882 3.079 2.7416 -1.1144 -0.3631 1297TIP3 H260466 8.481 0.832 3.216 0.6037 0.6712 1.0173 1298TIP3 OH260467 1.657 4.222 8.793 0.0768 0.0254 -0.5581 1298TIP3 H160468 1.595 4.240 8.864 -0.2550 0.3415 -0.9290 1298TIP3 H260469 1.614 4.158 8.738 0.0152 0.3569 -0.8987 1299TIP3 OH260470 6.585 10.355 10.878 0.0611 0.1379 -0.7122 1299TIP3 H160471 6.605 10.357 10.972 -1.2999 0.6728 -0.4009 1299TIP3 H260472 6.662 10.392 10.836 1.1695 -1.1376 0.0768 1300TIP3 OH260473 4.267 0.896 3.638 0.2995 -0.1809 -0.1212 1300TIP3 H160474 4.299 0.814 3.677 1.7677 -0.1795 -1.2061 1300TIP3 H260475 4.342 0.955 3.642 -0.9259 1.3476 1.1848 1301TIP3 OH260476 6.549 7.999 8.196 -0.6026 0.2517 0.7386 1301TIP3 H160477 6.635 7.983 8.158 -1.1921 -0.7974 -0.2025 1301TIP3 H260478 6.505 7.914 8.193 -1.3023 0.5323 2.1928 1302TIP3 OH260479 5.386 7.700 12.962 0.5619 0.7004 -0.5489 1302TIP3 H160480 5.365 7.607 12.953 1.1522 0.4810 0.2229 1302TIP3 H260481 5.301 7.744 12.957 -0.0283 -0.0807 1.4589 1303TIP3 OH260482 2.196 5.475 0.543 0.3439 -0.5398 0.3294 1303TIP3 H160483 2.175 5.386 0.569 0.0156 0.1341 2.6082 1303TIP3 H260484 2.277 5.467 0.492 0.4543 -2.0951 0.7187 1304TIP3 OH260485 9.393 4.723 10.319 -0.2755 0.1991 -0.3229 1304TIP3 H160486 9.472 4.676 10.293 -0.3011 0.6678 -1.3005 1304TIP3 H260487 9.347 4.741 10.237 -1.6695 -0.5067 0.2686 1305TIP3 OH260488 10.025 2.656 12.230 -0.0071 -0.1230 0.8868 1305TIP3 H160489 10.063 2.742 12.212 -0.2533 -0.4710 -1.6645 1305TIP3 H260490 9.954 2.673 12.291 -0.8201 1.7138 -0.4824 1306TIP3 OH260491 5.096 0.285 11.448 -0.0403 0.5022 -0.0557 1306TIP3 H160492 5.152 0.286 11.525 -1.7056 -0.3020 1.2216 1306TIP3 H260493 5.046 0.367 11.453 -0.9910 -0.0830 0.4045 1307TIP3 OH260494 1.458 3.606 1.808 -0.3228 -0.1446 -0.1936 1307TIP3 H160495 1.551 3.587 1.794 0.0577 0.6530 1.0919 1307TIP3 H260496 1.412 3.535 1.763 0.9079 -0.6864 -0.6398 1308TIP3 OH260497 8.465 3.294 8.954 -0.0206 0.5306 -0.1050 1308TIP3 H160498 8.556 3.265 8.947 -0.9576 -2.2759 -2.1022 1308TIP3 H260499 8.454 3.355 8.881 0.2068 0.7340 0.0299 1309TIP3 OH260500 0.826 0.608 2.800 -0.0823 0.7558 -0.0270 1309TIP3 H160501 0.853 0.516 2.803 -0.5141 0.6267 2.3248 1309TIP3 H260502 0.907 0.657 2.813 0.0899 0.7036 -0.8635 1310TIP3 OH260503 1.335 4.765 8.896 -0.6740 -0.6251 -0.1129 1310TIP3 H160504 1.352 4.682 8.852 3.5890 0.1170 -0.2357 1310TIP3 H260505 1.283 4.815 8.833 -1.4654 -2.3781 -0.9247 1311TIP3 OH260506 7.411 1.130 12.010 -0.4195 0.1156 -0.4562 1311TIP3 H160507 7.477 1.107 11.945 -0.7899 0.9108 -1.1367 1311TIP3 H260508 7.453 1.114 12.094 0.2265 -0.5008 -0.8886 1312TIP3 OH260509 9.020 5.185 11.569 -0.2019 0.2426 -0.4018 1312TIP3 H160510 9.045 5.119 11.634 3.9689 0.8496 -1.0967 1312TIP3 H260511 8.933 5.159 11.541 0.1010 -3.3195 1.3869 1313TIP3 OH260512 0.601 8.581 12.682 -0.2198 0.1848 -0.3134 1313TIP3 H160513 0.509 8.558 12.700 0.0249 -1.3858 -0.9505 1313TIP3 H260514 0.649 8.545 12.757 -0.2623 2.6255 0.9915 1314TIP3 OH260515 1.958 5.979 8.357 0.0506 0.3304 -0.5035 1314TIP3 H160516 2.025 6.007 8.295 -0.8639 1.2397 -1.1124 1314TIP3 H260517 1.968 6.039 8.432 0.2909 0.0901 -0.3418 1315TIP3 OH260518 11.558 8.812 0.725 0.4116 0.4321 -0.1987 1315TIP3 H160519 11.481 8.856 0.760 -1.1879 -0.6187 -2.1904 1315TIP3 H260520 11.570 8.850 0.638 1.5161 -0.1547 -0.3216 1316TIP3 OH260521 10.823 9.638 9.524 0.3707 -0.9972 0.2207 1316TIP3 H160522 10.740 9.676 9.497 0.1141 -2.7489 -1.7035 1316TIP3 H260523 10.889 9.685 9.472 0.4312 -0.7761 0.4914 1317TIP3 OH260524 6.820 11.472 9.116 0.2867 -0.1929 -0.2063 1317TIP3 H160525 6.866 11.528 9.179 -1.0606 -0.1975 0.8226 1317TIP3 H260526 6.874 11.475 9.037 2.1326 -0.3183 0.9901 1318TIP3 OH260527 8.694 4.365 9.516 0.1707 0.2260 0.6575 1318TIP3 H160528 8.669 4.337 9.428 -0.0062 -0.8355 1.0236 1318TIP3 H260529 8.787 4.342 9.522 1.4635 4.2124 -0.7219 1319TIP3 OH260530 5.712 0.238 0.512 -0.0474 0.0394 0.0877 1319TIP3 H160531 5.697 0.273 0.600 -1.9152 -0.8333 0.1593 1319TIP3 H260532 5.739 0.147 0.527 1.2851 0.3589 -0.2203 1320TIP3 OH260533 11.914 5.343 9.142 -0.0557 0.3191 -0.3735 1320TIP3 H160534 11.846 5.315 9.203 1.3202 1.3357 1.7416 1320TIP3 H260535 11.908 5.439 9.142 -0.0554 0.3340 -1.8899 1321TIP3 OH260536 0.376 3.998 9.626 -0.1967 0.1049 0.6073 1321TIP3 H160537 0.340 4.025 9.541 0.1629 1.9743 0.9932 1321TIP3 H260538 0.302 3.956 9.671 -0.5332 -0.4328 -0.4122 1322TIP3 OH260539 8.288 4.268 11.414 -0.0477 0.5681 0.2078 1322TIP3 H160540 8.221 4.213 11.373 1.2376 -0.5922 -0.4266 1322TIP3 H260541 8.351 4.285 11.344 0.9246 0.6490 1.0772 1323TIP3 OH260542 8.526 2.768 4.312 -0.4045 -0.3232 -0.2194 1323TIP3 H160543 8.453 2.705 4.313 -1.3725 0.7498 1.8466 1323TIP3 H260544 8.604 2.714 4.303 -1.3465 -1.6067 -1.1555 1324TIP3 OH260545 5.246 8.116 11.054 -0.2474 0.0844 -0.5761 1324TIP3 H160546 5.313 8.134 10.988 0.6396 -2.3239 -0.4263 1324TIP3 H260547 5.289 8.132 11.138 0.0606 -1.0637 -0.4930 1325TIP3 OH260548 4.775 2.130 12.173 0.2244 0.1691 0.5804 1325TIP3 H160549 4.772 2.108 12.080 0.1894 -1.4892 0.9367 1325TIP3 H260550 4.868 2.148 12.191 0.2094 0.6322 0.2002 1326TIP3 OH260551 11.730 5.109 3.726 0.4429 -0.0182 -0.1962 1326TIP3 H160552 11.738 5.154 3.809 -1.0147 1.0697 -0.6178 1326TIP3 H260553 11.762 5.172 3.661 2.0685 -1.0428 -0.4533 1327TIP3 OH260554 1.400 10.844 3.105 -0.6192 0.1722 -0.3435 1327TIP3 H160555 1.413 10.807 3.018 1.1473 2.8440 -1.3411 1327TIP3 H260556 1.305 10.838 3.120 -1.2533 1.2217 -3.2608 1328TIP3 OH260557 8.109 7.854 2.164 -0.2837 0.3281 0.2301 1328TIP3 H160558 8.081 7.817 2.080 3.0341 -2.6916 0.2424 1328TIP3 H260559 8.054 7.809 2.229 -0.2382 -0.2231 -0.1090 1329TIP3 OH260560 5.169 2.500 5.297 -0.2535 0.0571 0.9103 1329TIP3 H160561 5.172 2.416 5.341 3.0816 0.0838 0.9971 1329TIP3 H260562 5.133 2.482 5.211 -0.2091 -1.3428 1.1744 1330TIP3 OH260563 1.132 6.289 11.025 -0.5031 0.1687 -0.1054 1330TIP3 H160564 1.049 6.319 10.989 0.2667 3.2303 0.3802 1330TIP3 H260565 1.113 6.272 11.117 -0.6090 0.9491 0.0256 1331TIP3 OH260566 5.882 2.262 12.362 0.2008 0.1575 -0.0143 1331TIP3 H160567 5.875 2.212 12.444 -0.1548 -1.1352 -0.8037 1331TIP3 H260568 5.943 2.333 12.383 -1.7142 1.3102 2.0635 1332TIP3 OH260569 2.949 6.819 10.148 -0.6055 0.4506 -0.9429 1332TIP3 H160570 2.922 6.857 10.231 -0.5361 -3.4706 1.0869 1332TIP3 H260571 2.883 6.849 10.085 -0.2167 4.1703 0.1778 1333TIP3 OH260572 5.744 11.655 4.618 0.3901 -0.2089 0.1289 1333TIP3 H160573 5.682 11.714 4.662 -1.1940 -1.3670 -0.4609 1333TIP3 H260574 5.830 11.693 4.637 -0.3578 0.4958 2.4661 1334TIP3 OH260575 6.188 6.309 4.140 -0.0835 -0.3619 -0.3929 1334TIP3 H160576 6.161 6.400 4.129 0.1632 -0.2284 0.0606 1334TIP3 H260577 6.199 6.276 4.051 0.0144 0.1105 -0.5583 1335TIP3 OH260578 4.501 1.241 11.810 -0.1661 0.4024 -0.6198 1335TIP3 H160579 4.460 1.168 11.764 -1.4276 1.0151 -0.5106 1335TIP3 H260580 4.432 1.275 11.868 0.5618 1.3341 -0.2720 1336TIP3 OH260581 8.635 7.774 12.550 0.3637 -0.4709 0.1338 1336TIP3 H160582 8.729 7.757 12.553 0.4806 0.1835 3.3055 1336TIP3 H260583 8.594 7.696 12.588 -0.2212 0.0573 0.6171 1337TIP3 OH260584 7.485 6.529 4.048 0.0794 -0.8445 0.6265 1337TIP3 H160585 7.459 6.437 4.051 1.5600 -1.3100 4.2717 1337TIP3 H260586 7.553 6.537 4.115 1.2440 2.5986 -0.7251 1338TIP3 OH260587 10.582 4.569 8.955 0.2625 0.6627 -0.0785 1338TIP3 H160588 10.592 4.524 8.871 -0.4355 0.1554 0.1024 1338TIP3 H260589 10.520 4.515 9.004 -1.9672 2.6455 -0.4765 1339TIP3 OH260590 5.880 7.299 2.179 1.0420 0.0662 -0.1608 1339TIP3 H160591 5.857 7.382 2.137 2.0040 0.5224 0.1799 1339TIP3 H260592 5.809 7.239 2.156 0.4672 0.9141 -0.6233 1340TIP3 OH260593 11.733 0.934 2.540 0.5149 0.1552 -0.2279 1340TIP3 H160594 11.651 0.974 2.571 0.4717 0.0362 -0.1852 1340TIP3 H260595 11.768 0.890 2.617 1.7776 2.0766 0.3848 1341TIP3 OH260596 4.501 6.896 8.228 -0.0214 -0.5935 0.4437 1341TIP3 H160597 4.564 6.827 8.247 0.8069 0.2111 0.7209 1341TIP3 H260598 4.543 6.976 8.261 -0.0371 0.3534 -1.6853 1342TIP3 OH260599 6.923 6.653 0.916 0.3659 -0.1649 -0.0555 1342TIP3 H160600 6.939 6.576 0.862 1.0981 -0.2791 0.3230 1342TIP3 H260601 6.979 6.721 0.879 1.3809 -0.4269 0.9560 1343TIP3 OH260602 1.397 0.048 0.202 0.6451 -0.3493 -0.0922 1343TIP3 H160603 1.487 0.059 0.231 0.7172 0.7736 -0.6945 1343TIP3 H260604 1.365 -0.027 0.252 1.6663 -0.2909 0.6881 1344TIP3 OH260605 9.307 3.383 8.345 -0.4160 0.0745 -0.9191 1344TIP3 H160606 9.238 3.403 8.282 -0.9499 -0.2672 -0.4477 1344TIP3 H260607 9.300 3.289 8.360 -0.5176 0.2059 -0.1001 1345TIP3 OH260608 8.745 6.439 2.972 0.2719 0.4406 0.3691 1345TIP3 H160609 8.723 6.475 2.886 -0.2444 -1.6171 -0.4243 1345TIP3 H260610 8.837 6.462 2.984 0.9414 -0.8314 -1.6627 1346TIP3 OH260611 1.083 9.985 10.306 0.3287 -0.1284 0.1391 1346TIP3 H160612 1.116 9.990 10.396 -0.6469 -1.5324 0.6109 1346TIP3 H260613 1.083 9.892 10.286 1.5652 0.2369 -1.7478 1347TIP3 OH260614 10.250 5.280 2.932 0.5683 -0.5761 0.2291 1347TIP3 H160615 10.249 5.186 2.913 0.0535 -0.6639 0.6702 1347TIP3 H260616 10.189 5.318 2.869 -0.5601 -0.7701 1.1787 1348TIP3 OH260617 0.211 7.185 3.473 -0.2944 -1.0420 0.4152 1348TIP3 H160618 0.244 7.266 3.434 -0.6871 -1.6118 -1.1920 1348TIP3 H260619 0.122 7.207 3.502 -0.4518 -0.9171 -0.1429 1349TIP3 OH260620 5.474 0.381 0.221 0.2508 0.2004 0.2671 1349TIP3 H160621 5.508 0.418 0.303 -0.9023 1.7683 0.0944 1349TIP3 H260622 5.380 0.397 0.225 0.3210 1.6907 -1.9682 1350TIP3 OH260623 0.185 4.064 8.713 0.7559 -0.3334 0.0055 1350TIP3 H160624 0.203 4.156 8.733 -0.6988 -0.4804 2.4301 1350TIP3 H260625 0.187 4.059 8.617 0.7076 2.2549 -0.1911 1351TIP3 OH260626 8.661 7.800 2.754 -0.0098 0.0926 0.0279 1351TIP3 H160627 8.579 7.754 2.773 0.3781 -0.7331 -0.2486 1351TIP3 H260628 8.635 7.872 2.696 -0.7830 0.9120 1.3513 1352TIP3 OH260629 10.600 9.066 3.597 -0.5607 -0.1252 0.3866 1352TIP3 H160630 10.689 9.044 3.567 -0.1606 0.6545 0.9666 1352TIP3 H260631 10.574 8.992 3.652 -0.0274 -0.0909 0.6917 1353TIP3 OH260632 1.491 3.628 12.129 -0.1729 0.2356 0.4752 1353TIP3 H160633 1.558 3.565 12.101 -1.6821 -1.5671 0.7110 1353TIP3 H260634 1.417 3.573 12.157 -1.6113 2.1412 0.5804 1354TIP3 OH260635 5.080 6.633 8.652 -0.1462 -0.7247 -0.1069 1354TIP3 H160636 5.008 6.662 8.708 -0.8131 -0.8365 -0.8859 1354TIP3 H260637 5.159 6.661 8.698 -0.7298 1.8828 -0.5498 1355TIP3 OH260638 0.087 10.258 8.702 -0.3929 -0.3211 0.2162 1355TIP3 H160639 0.114 10.348 8.683 -0.7159 -0.3366 -0.3338 1355TIP3 H260640 0.022 10.267 8.772 -1.1837 -0.0311 -0.5289 1356TIP3 OH260641 1.101 7.137 12.344 0.0842 0.1013 0.0531 1356TIP3 H160642 1.073 7.186 12.421 0.5249 0.9537 -0.3055 1356TIP3 H260643 1.058 7.052 12.352 -0.3941 0.4098 0.8981 1357TIP3 OH260644 5.604 2.294 4.308 -0.4466 1.0414 0.8670 1357TIP3 H160645 5.573 2.385 4.314 1.6179 1.8209 0.6682 1357TIP3 H260646 5.575 2.253 4.389 -0.4168 2.2263 1.4974 1358TIP3 OH260647 9.127 9.078 3.229 -0.6906 -0.0061 -0.1135 1358TIP3 H160648 9.163 9.027 3.156 0.8264 0.1412 0.4994 1358TIP3 H260649 9.176 9.161 3.226 -0.5928 -0.0087 1.0743 1359TIP3 OH260650 7.769 3.141 10.023 0.1760 0.1454 -0.3717 1359TIP3 H160651 7.832 3.072 10.044 -0.5439 -0.2870 0.4183 1359TIP3 H260652 7.813 3.195 9.957 1.0651 -0.5925 -0.3911 1360TIP3 OH260653 11.245 0.262 1.841 -0.8427 0.4579 -0.2584 1360TIP3 H160654 11.335 0.265 1.810 -0.4168 -1.1887 0.6880 1360TIP3 H260655 11.252 0.253 1.936 -1.9886 -0.2910 -0.2188 1361TIP3 OH260656 4.344 10.391 11.175 0.6887 -0.2169 -1.0381 1361TIP3 H160657 4.331 10.473 11.128 1.2826 1.0816 0.9151 1361TIP3 H260658 4.259 10.349 11.174 0.9680 -0.9387 -4.3512 1362TIP3 OH260659 1.663 1.845 9.482 0.1708 -0.3337 -0.3913 1362TIP3 H160660 1.675 1.761 9.437 -0.5001 -0.9852 0.6120 1362TIP3 H260661 1.568 1.853 9.494 0.2350 0.5274 -0.3929 1363TIP3 OH260662 0.006 0.007 11.171 -0.2976 0.0608 0.3086 1363TIP3 H160663 0.051 -0.019 11.091 2.8776 0.8687 1.6925 1363TIP3 H260664 -0.026 0.095 11.153 -0.2822 -0.0519 -0.3036 1364TIP3 OH260665 8.296 6.235 2.812 0.1774 0.4394 0.0946 1364TIP3 H160666 8.371 6.188 2.776 -0.2099 -0.0456 -0.0892 1364TIP3 H260667 8.237 6.248 2.737 -1.3547 -1.9458 0.7584 1365TIP3 OH260668 10.954 2.930 11.825 -0.2275 0.4009 -0.1621 1365TIP3 H160669 11.048 2.909 11.830 -0.3518 -0.8193 -1.9746 1365TIP3 H260670 10.951 3.011 11.774 -0.1325 1.0338 0.8059 1366TIP3 OH260671 6.286 9.920 2.481 -0.4758 0.1155 -0.4178 1366TIP3 H160672 6.247 9.867 2.550 -0.0799 0.8171 0.3671 1366TIP3 H260673 6.324 9.995 2.527 0.5377 0.1732 -1.3065 1367TIP3 OH260674 2.419 3.430 1.374 -0.2106 -0.4929 -0.2635 1367TIP3 H160675 2.375 3.368 1.432 0.1126 -0.9395 -0.4875 1367TIP3 H260676 2.408 3.515 1.416 0.3265 -0.8555 0.6381 1368TIP3 OH260677 3.299 11.894 2.360 0.6256 -0.3841 -0.1268 1368TIP3 H160678 3.318 11.853 2.276 0.1052 -0.4830 -0.1983 1368TIP3 H260679 3.209 11.925 2.352 -0.7134 -3.4068 1.5397 1369TIP3 OH260680 7.567 8.455 11.621 -0.0561 0.6737 -0.0115 1369TIP3 H160681 7.476 8.439 11.596 -0.4586 2.1790 0.4028 1369TIP3 H260682 7.614 8.375 11.595 -0.7398 1.3464 -3.8841 1370TIP3 OH260683 6.666 0.112 4.092 -0.1275 0.5818 1.1723 1370TIP3 H160684 6.661 0.037 4.152 1.8739 1.4918 2.6003 1370TIP3 H260685 6.703 0.076 4.012 -0.4327 -0.1828 1.3609 1371TIP3 OH260686 11.068 3.666 3.266 0.0619 -0.1933 0.3669 1371TIP3 H160687 11.064 3.761 3.273 -1.0796 -0.3455 2.2831 1371TIP3 H260688 11.013 3.645 3.190 -1.2475 0.5665 1.0754 1372TIP3 OH260689 10.102 3.454 9.198 -0.4673 0.0012 0.5899 1372TIP3 H160690 10.139 3.541 9.191 -0.4762 -0.0662 -0.4017 1372TIP3 H260691 10.177 3.396 9.212 -0.2750 -0.0333 -0.5292 1373TIP3 OH260692 3.758 0.980 3.187 -0.5567 0.0440 -0.5421 1373TIP3 H160693 3.812 0.902 3.197 -1.3993 -0.5865 -0.8259 1373TIP3 H260694 3.801 1.031 3.117 1.3266 1.0174 1.2086 1374TIP3 OH260695 10.682 7.760 9.635 0.3124 0.1103 -0.1565 1374TIP3 H160696 10.612 7.760 9.569 0.9943 -1.2017 -0.9267 1374TIP3 H260697 10.683 7.849 9.669 -1.8209 0.1515 -0.0218 1375TIP3 OH260698 5.382 0.167 10.864 -0.0360 -0.4228 -0.5893 1375TIP3 H160699 5.328 0.130 10.794 1.3569 0.3281 -2.1360 1375TIP3 H260700 5.358 0.259 10.866 0.4269 -0.3033 -0.5557 1376TIP3 OH260701 4.317 11.551 10.841 -0.3568 -0.3854 0.3655 1376TIP3 H160702 4.236 11.601 10.825 -0.8026 -1.0690 0.4652 1376TIP3 H260703 4.366 11.605 10.903 0.7210 1.5971 -2.0555 1377TIP3 OH260704 7.309 3.694 0.388 0.0099 -0.5922 -0.1723 1377TIP3 H160705 7.283 3.606 0.414 -2.1143 0.1856 0.5434 1377TIP3 H260706 7.240 3.751 0.422 -0.0141 1.1091 -2.7890 1378TIP3 OH260707 6.758 7.368 8.308 -1.2455 -0.6797 0.0928 1378TIP3 H160708 6.839 7.387 8.260 -0.5228 -1.7167 0.8426 1378TIP3 H260709 6.695 7.432 8.276 0.3906 1.4149 0.8502 1379TIP3 OH260710 3.584 1.687 10.429 -0.0331 0.4255 0.4968 1379TIP3 H160711 3.566 1.595 10.447 -0.6284 0.2644 -0.7975 1379TIP3 H260712 3.584 1.693 10.333 -2.4502 2.2005 0.5090 1380TIP3 OH260713 4.971 1.232 7.580 -0.0632 0.3139 0.0423 1380TIP3 H160714 4.907 1.198 7.642 0.8291 -0.6338 0.4696 1380TIP3 H260715 5.003 1.313 7.621 -0.4901 0.4332 0.1452 1381TIP3 OH260716 3.849 7.529 0.934 -0.7263 -0.4334 -0.4915 1381TIP3 H160717 3.861 7.525 1.029 2.9013 0.3365 -0.7726 1381TIP3 H260718 3.832 7.621 0.916 -0.0202 -0.3434 -0.6978 1382TIP3 OH260719 8.268 2.437 3.024 0.1291 -0.3238 0.1906 1382TIP3 H160720 8.234 2.498 2.959 0.1585 0.1825 0.6378 1382TIP3 H260721 8.194 2.418 3.082 0.6727 1.1455 1.4420 1383TIP3 OH260722 7.486 3.201 3.361 -0.6843 0.1267 -0.0013 1383TIP3 H160723 7.558 3.147 3.330 -0.4198 1.5333 -2.0206 1383TIP3 H260724 7.427 3.210 3.286 -0.8263 2.3728 0.2873 1384TIP3 OH260725 4.138 8.018 11.460 -0.1386 0.3734 -0.0496 1384TIP3 H160726 4.078 8.082 11.423 -0.0611 0.1787 -0.5131 1384TIP3 H260727 4.192 8.068 11.521 -0.4123 0.6508 -0.0343 1385TIP3 OH260728 8.261 4.052 2.487 0.3341 0.0391 -0.0561 1385TIP3 H160729 8.218 3.971 2.514 2.3449 -0.8794 0.5804 1385TIP3 H260730 8.192 4.118 2.493 -1.2162 -1.4952 -0.0299 1386TIP3 OH260731 0.672 5.135 4.353 0.6167 0.4767 0.2079 1386TIP3 H160732 0.591 5.185 4.358 0.1337 -0.2414 -0.2493 1386TIP3 H260733 0.725 5.169 4.426 -0.0652 0.9893 0.4813 1387TIP3 OH260734 2.667 4.066 3.674 0.2219 -0.8417 -0.1579 1387TIP3 H160735 2.658 3.995 3.738 0.2470 -2.2663 -1.6595 1387TIP3 H260736 2.759 4.090 3.677 0.0463 -0.2356 0.9742 1388TIP3 OH260737 3.048 5.296 3.810 0.5052 -0.4286 -0.6020 1388TIP3 H160738 3.005 5.381 3.797 -0.6267 -1.1014 -1.4006 1388TIP3 H260739 3.095 5.305 3.893 -1.7011 0.1412 0.6544 1389TIP3 OH260740 7.589 2.006 10.274 0.8993 0.3963 -0.7550 1389TIP3 H160741 7.495 1.986 10.278 0.6510 1.2402 -1.8637 1389TIP3 H260742 7.602 2.041 10.185 2.2190 0.5075 -0.5312 1390TIP3 OH260743 3.368 0.842 11.853 -0.6573 0.2556 0.3969 1390TIP3 H160744 3.462 0.832 11.833 -0.2906 -1.2164 2.5329 1390TIP3 H260745 3.325 0.835 11.768 1.2019 2.3955 -0.8456 1391TIP3 OH260746 5.563 10.229 9.601 -0.6951 0.6023 -0.3132 1391TIP3 H160747 5.511 10.273 9.667 -0.2197 -0.6124 0.9244 1391TIP3 H260748 5.578 10.141 9.637 2.0431 0.8407 -0.6800 1392TIP3 OH260749 3.647 2.887 11.805 0.6534 0.3613 -0.2180 1392TIP3 H160750 3.616 2.878 11.715 0.7301 -1.6303 -0.0729 1392TIP3 H260751 3.742 2.882 11.799 0.7796 1.9910 -0.1710 1393TIP3 OH260752 7.015 6.107 9.590 -0.6000 -0.2591 -0.3807 1393TIP3 H160753 7.003 6.201 9.606 3.1545 0.3715 -0.3479 1393TIP3 H260754 7.019 6.068 9.677 0.3395 0.0022 -0.2946 1394TIP3 OH260755 8.529 7.736 2.061 0.0901 0.1866 0.0570 1394TIP3 H160756 8.507 7.821 2.100 3.0342 0.2741 1.8998 1394TIP3 H260757 8.584 7.694 2.127 3.2606 -0.8152 -2.9429 1395TIP3 OH260758 1.655 1.811 10.457 0.6272 -0.0155 -0.5981 1395TIP3 H160759 1.572 1.768 10.479 1.0273 -0.3211 0.3703 1395TIP3 H260760 1.631 1.903 10.442 0.5129 0.6851 2.9773 1396TIP3 OH260761 8.426 3.227 9.978 0.2405 0.0718 -0.2995 1396TIP3 H160762 8.331 3.233 9.969 0.1808 -0.9885 -0.5590 1396TIP3 H260763 8.440 3.213 10.071 0.2637 1.9228 -0.0036 1397TIP3 OH260764 2.607 9.833 11.720 0.1627 -0.1073 0.0499 1397TIP3 H160765 2.512 9.834 11.713 0.1353 -0.2629 0.3934 1397TIP3 H260766 2.629 9.742 11.741 0.2257 0.3255 2.0841 1398TIP3 OH260767 5.816 6.148 11.782 -0.2422 0.4227 0.0113 1398TIP3 H160768 5.765 6.226 11.803 1.0660 0.9813 1.2218 1398TIP3 H260769 5.825 6.102 11.865 -0.1067 -0.4969 -0.4927 1399TIP3 OH260770 9.001 10.119 8.399 -0.7727 0.6943 -0.0172 1399TIP3 H160771 9.086 10.075 8.400 -1.4671 -1.1085 -3.3195 1399TIP3 H260772 8.958 10.090 8.479 0.1476 -1.9530 -0.3827 1400TIP3 OH260773 2.129 7.895 11.973 0.3381 0.2921 -0.6386 1400TIP3 H160774 2.137 7.947 12.054 -0.0368 0.3939 -0.6671 1400TIP3 H260775 2.216 7.857 11.961 -0.0863 -1.2624 0.8336 1401TIP3 OH260776 8.363 1.859 0.512 -0.0141 0.1753 0.7195 1401TIP3 H160777 8.337 1.936 0.461 0.9868 0.1584 0.1673 1401TIP3 H260778 8.421 1.894 0.579 0.0423 -0.0307 0.7772 1402TIP3 OH260779 2.354 8.533 8.155 -0.0641 -0.0458 0.2617 1402TIP3 H160780 2.409 8.611 8.167 -0.2058 0.0458 0.3109 1402TIP3 H260781 2.294 8.557 8.085 -0.1495 -0.0893 0.3208 1403TIP3 OH260782 6.430 11.628 2.363 0.2634 -0.4447 -0.4672 1403TIP3 H160783 6.391 11.629 2.451 -1.1308 1.6299 -1.0339 1403TIP3 H260784 6.396 11.707 2.321 1.9173 -0.7071 -2.4546 1404TIP3 OH260785 5.615 11.332 10.783 -0.2075 0.2943 0.2864 1404TIP3 H160786 5.685 11.320 10.847 1.0204 0.2204 -1.0256 1404TIP3 H260787 5.552 11.390 10.827 1.4749 1.7352 0.9085 1405TIP3 OH260788 2.425 2.446 2.349 -0.1744 -0.1558 0.0261 1405TIP3 H160789 2.477 2.377 2.308 -1.0263 -0.6446 -0.2512 1405TIP3 H260790 2.452 2.526 2.304 0.7840 -0.2970 0.3158 1406TIP3 OH260791 10.432 11.598 9.782 0.7553 -0.0163 -0.0456 1406TIP3 H160792 10.482 11.554 9.851 -1.1068 -1.4515 0.4645 1406TIP3 H260793 10.395 11.675 9.826 -0.9530 -1.2637 0.8212 1407TIP3 OH260794 9.860 2.026 3.104 0.6522 0.6977 -0.2712 1407TIP3 H160795 9.882 2.094 3.168 -0.2049 2.1739 -1.4819 1407TIP3 H260796 9.913 2.048 3.027 -0.9589 1.1254 -1.3084 1408TIP3 OH260797 7.078 0.382 12.408 -0.0864 -0.1186 0.0235 1408TIP3 H160798 7.032 0.300 12.427 -0.2020 0.2696 1.5547 1408TIP3 H260799 7.032 0.448 12.459 2.7255 0.1083 2.5838 1409TIP3 OH260800 11.286 10.525 4.581 0.1031 0.3301 -0.5489 1409TIP3 H160801 11.249 10.515 4.669 -0.7649 -0.2252 -0.9675 1409TIP3 H260802 11.371 10.567 4.596 1.1693 -2.0806 0.8163 1410TIP3 OH260803 2.847 0.496 9.369 -0.0566 -0.7366 -0.5113 1410TIP3 H160804 2.854 0.581 9.326 -0.5606 -0.3718 0.0958 1410TIP3 H260805 2.766 0.458 9.334 -0.4172 -0.4800 0.0153 1411TIP3 OH260806 5.150 10.121 3.574 0.2267 0.4360 0.6197 1411TIP3 H160807 5.212 10.154 3.509 -0.2113 1.1360 0.5481 1411TIP3 H260808 5.128 10.197 3.627 2.1185 -0.5065 2.9152 1412TIP3 OH260809 3.965 4.265 0.780 -0.6791 -0.3245 0.2253 1412TIP3 H160810 3.919 4.314 0.712 -1.2522 -0.3765 0.5634 1412TIP3 H260811 3.943 4.311 0.862 0.9049 0.4168 0.2794 1413TIP3 OH260812 0.222 3.654 0.979 -0.1345 0.0061 0.4233 1413TIP3 H160813 0.226 3.747 1.002 0.6215 0.5363 -1.5879 1413TIP3 H260814 0.311 3.622 0.995 -0.2406 -0.2110 0.5687 1414TIP3 OH260815 1.054 4.218 9.627 0.4186 0.7635 0.4626 1414TIP3 H160816 1.081 4.261 9.709 1.9557 0.4281 0.1687 1414TIP3 H260817 1.132 4.223 9.571 -1.2076 2.8164 -1.8028 1415TIP3 OH260818 4.373 5.203 12.795 0.1808 0.1372 -0.3411 1415TIP3 H160819 4.370 5.110 12.771 0.7148 0.3470 -1.2424 1415TIP3 H260820 4.282 5.227 12.808 -0.3259 0.4004 -3.7135 1416TIP3 OH260821 2.841 4.786 3.354 -0.1203 0.0143 -0.4888 1416TIP3 H160822 2.846 4.847 3.427 -1.8230 0.8709 -1.0285 1416TIP3 H260823 2.796 4.709 3.389 -0.8460 0.3853 -0.5729 1417TIP3 OH260824 11.085 9.969 9.727 0.2681 -0.2833 -0.1391 1417TIP3 H160825 11.158 9.928 9.681 -0.1448 -0.5820 -0.5413 1417TIP3 H260826 11.092 10.062 9.706 1.2335 -0.1144 0.8074 1418TIP3 OH260827 9.918 9.310 10.161 -0.1720 0.2813 0.3861 1418TIP3 H160828 9.838 9.361 10.169 -0.4784 0.0680 -1.0686 1418TIP3 H260829 9.894 9.221 10.188 -0.6649 0.0221 -0.8511 1419TIP3 OH260830 4.555 7.386 12.635 0.6389 0.7312 0.6391 1419TIP3 H160831 4.527 7.359 12.723 -0.3148 1.6667 0.6450 1419TIP3 H260832 4.493 7.344 12.576 -0.0245 1.7804 0.5650 1420TIP3 OH260833 7.714 10.163 3.611 -0.1775 -0.1502 -0.5309 1420TIP3 H160834 7.809 10.150 3.610 -0.1730 -0.2694 0.3118 1420TIP3 H260835 7.702 10.258 3.614 -0.0394 -0.1562 0.8611 1421TIP3 OH260836 1.083 2.802 1.646 -0.3160 0.2859 -0.1098 1421TIP3 H160837 1.049 2.780 1.733 1.3353 -0.3859 0.4231 1421TIP3 H260838 1.103 2.895 1.652 -1.0735 0.4532 -0.0908 1422TIP3 OH260839 7.623 8.901 9.647 0.1320 -0.8466 -0.5289 1422TIP3 H160840 7.659 8.989 9.643 -0.2227 -0.6857 -0.2161 1422TIP3 H260841 7.529 8.913 9.641 0.0244 -1.1343 0.4306 1423TIP3 OH260842 8.382 0.656 1.217 -0.0739 -0.0654 0.0377 1423TIP3 H160843 8.441 0.582 1.232 0.6780 0.6135 0.5322 1423TIP3 H260844 8.323 0.626 1.148 1.1874 -0.5810 -0.8543 1424TIP3 OH260845 11.779 7.319 12.696 -0.7508 -0.0120 0.2240 1424TIP3 H160846 11.832 7.262 12.753 0.3680 0.7551 -0.0260 1424TIP3 H260847 11.730 7.374 12.757 -0.7453 -0.2601 0.4566 1425TIP3 OH260848 10.268 3.306 0.640 -0.2377 -0.1999 0.3682 1425TIP3 H160849 10.324 3.341 0.571 0.9049 -0.6134 1.0456 1425TIP3 H260850 10.183 3.294 0.599 -0.8825 3.7124 0.1765 1426TIP3 OH260851 11.224 6.173 2.848 0.1652 0.4263 -0.0263 1426TIP3 H160852 11.217 6.132 2.762 -0.2352 2.5660 -1.0868 1426TIP3 H260853 11.143 6.222 2.859 -0.4774 -0.9823 2.2965 1427TIP3 OH260854 3.961 2.138 4.084 0.1133 0.2998 0.0638 1427TIP3 H160855 3.922 2.225 4.075 -1.2010 -0.3055 -0.3170 1427TIP3 H260856 3.926 2.105 4.167 -0.6466 -0.4576 -0.5369 1428TIP3 OH260857 4.606 7.779 12.242 -0.0236 0.1515 -0.9590 1428TIP3 H160858 4.520 7.737 12.252 0.8594 -1.5011 0.2440 1428TIP3 H260859 4.618 7.785 12.147 -1.2083 -0.1416 -1.1524 1429TIP3 OH260860 0.851 6.685 4.634 -0.3776 0.1051 -0.2488 1429TIP3 H160861 0.760 6.705 4.614 -0.0760 0.8344 -0.9054 1429TIP3 H260862 0.889 6.769 4.657 -0.2783 -0.4308 1.7391 1430TIP3 OH260863 5.798 1.863 0.916 0.0686 -0.0088 0.1005 1430TIP3 H160864 5.778 1.779 0.876 -0.4172 0.2530 -0.2232 1430TIP3 H260865 5.853 1.908 0.852 1.4289 -0.5858 0.8369 1431TIP3 OH260866 11.293 0.039 10.127 0.2562 -0.3063 -0.9027 1431TIP3 H160867 11.303 0.079 10.040 -0.0755 -0.9818 -1.2601 1431TIP3 H260868 11.278 -0.054 10.109 0.3789 -0.4869 -0.1099 1432TIP3 OH260869 1.739 4.264 0.393 -0.2854 0.7734 0.5850 1432TIP3 H160870 1.687 4.288 0.315 0.8264 -0.7876 -0.6943 1432TIP3 H260871 1.781 4.346 0.419 0.0461 1.1724 -1.0541 1433TIP3 OH260872 5.813 9.929 1.407 -0.0442 -0.2325 -0.6859 1433TIP3 H160873 5.752 9.944 1.479 0.0953 0.7915 -0.7734 1433TIP3 H260874 5.868 9.856 1.436 0.7039 0.8410 0.6863 1434TIP3 OH260875 6.964 11.075 12.663 0.5675 0.2381 0.3745 1434TIP3 H160876 6.973 10.989 12.623 2.5235 0.1772 0.8493 1434TIP3 H260877 6.878 11.106 12.635 -0.2151 -1.8915 0.2720 1435TIP3 OH260878 8.964 0.458 9.211 0.0327 -0.4285 -0.7022 1435TIP3 H160879 8.889 0.435 9.156 -0.4469 2.0374 -1.1908 1435TIP3 H260880 8.938 0.430 9.299 -0.4213 -1.7639 -1.2292 1436TIP3 OH260881 4.475 9.163 1.384 -0.1607 0.4444 0.1749 1436TIP3 H160882 4.470 9.201 1.472 -0.9146 0.0569 0.3093 1436TIP3 H260883 4.553 9.108 1.385 0.9581 1.9543 -0.0193 1437TIP3 OH260884 9.198 10.934 0.136 0.1107 -0.6315 -0.2354 1437TIP3 H160885 9.203 11.030 0.139 -1.4647 -0.5488 1.5958 1437TIP3 H260886 9.154 10.915 0.053 -0.9016 0.3316 0.0592 1438TIP3 OH260887 3.835 7.328 12.114 0.1948 -0.2375 0.2554 1438TIP3 H160888 3.838 7.241 12.074 0.6609 -0.5896 1.0273 1438TIP3 H260889 3.874 7.386 12.049 -1.6366 -0.2998 -0.9790 1439TIP3 OH260890 7.590 11.238 2.156 -0.1464 0.0392 -0.2423 1439TIP3 H160891 7.545 11.164 2.197 -1.6354 0.7661 -0.5141 1439TIP3 H260892 7.578 11.311 2.217 -1.1225 0.7559 -1.2587 1440TIP3 OH260893 4.359 11.808 10.650 0.1435 -0.1690 -0.6260 1440TIP3 H160894 4.273 11.769 10.664 -0.5727 0.8013 -2.0732 1440TIP3 H260895 4.374 11.801 10.556 1.0175 0.9301 -0.5912 1441TIP3 OH260896 10.330 9.839 3.615 0.1699 0.3493 -0.4099 1441TIP3 H160897 10.368 9.772 3.672 0.3275 -0.8461 -1.8824 1441TIP3 H260898 10.275 9.790 3.554 -2.8309 1.8929 0.8646 1442TIP3 OH260899 3.525 4.337 1.908 0.2937 -0.9514 -0.6392 1442TIP3 H160900 3.445 4.355 1.860 0.5732 1.1719 -0.4026 1442TIP3 H260901 3.585 4.301 1.843 0.4680 1.2967 -1.8399 1443TIP3 OH260902 7.055 11.112 9.762 0.1830 -0.2158 0.0283 1443TIP3 H160903 7.072 11.089 9.671 -0.3690 0.4755 -0.2639 1443TIP3 H260904 7.043 11.029 9.806 -2.2763 -0.5553 -1.0875 1444TIP3 OH260905 6.918 4.969 3.849 0.3429 -0.4596 0.2658 1444TIP3 H160906 6.976 4.994 3.777 0.8800 -1.3470 0.3726 1444TIP3 H260907 6.902 4.876 3.835 -1.8635 -0.0425 -0.3134 1445TIP3 OH260908 7.808 3.811 11.427 -0.3682 -0.3067 -0.1486 1445TIP3 H160909 7.809 3.842 11.336 0.0698 -0.0525 -0.0600 1445TIP3 H260910 7.777 3.721 11.421 -0.2317 -0.3280 -0.5686 1446TIP3 OH260911 9.960 3.126 10.611 0.3409 -0.2391 -0.2463 1446TIP3 H160912 9.895 3.172 10.558 2.3138 1.6443 -1.1911 1446TIP3 H260913 9.928 3.137 10.701 -1.2384 -0.4431 -0.7402 1447TIP3 OH260914 8.067 11.599 8.885 0.5296 -0.0191 0.2015 1447TIP3 H160915 8.134 11.558 8.830 -0.5602 0.5505 -1.6341 1447TIP3 H260916 8.043 11.531 8.948 1.7208 -0.7509 -0.0941 1448TIP3 OH260917 10.974 5.575 12.121 -0.6376 -0.1233 -0.4940 1448TIP3 H160918 10.905 5.542 12.063 -0.3826 0.9158 -1.4256 1448TIP3 H260919 10.970 5.670 12.112 -0.7841 0.0968 1.4601 1449TIP3 OH260920 1.496 11.817 0.877 0.2374 -0.0023 0.5481 1449TIP3 H160921 1.412 11.792 0.916 0.3276 0.0033 0.7465 1449TIP3 H260922 1.541 11.735 0.861 -0.0682 -0.0441 -0.1543 1450TIP3 OH260923 8.995 4.894 12.889 -0.1875 -0.5470 -0.3051 1450TIP3 H160924 9.065 4.888 12.823 0.0591 -0.0253 -0.0919 1450TIP3 H260925 8.968 4.986 12.888 -0.7189 -0.6969 -0.2223 1451TIP3 OH260926 9.488 5.510 9.263 0.4826 0.3692 -0.5171 1451TIP3 H160927 9.565 5.538 9.311 -0.5493 2.0127 0.2664 1451TIP3 H260928 9.482 5.572 9.190 -0.8499 1.1695 0.2321 1452TIP3 OH260929 7.611 1.496 9.216 -0.7705 -1.0750 0.0407 1452TIP3 H160930 7.686 1.463 9.168 -0.4767 -0.7015 0.2405 1452TIP3 H260931 7.578 1.421 9.265 -0.5889 -1.2612 -0.1268 1453TIP3 OH260932 5.172 10.321 1.809 0.2044 0.2193 0.2706 1453TIP3 H160933 5.087 10.279 1.815 -0.8400 2.2695 0.5894 1453TIP3 H260934 5.198 10.337 1.900 0.6240 0.2271 0.1548 1454TIP3 OH260935 1.770 10.478 4.485 0.2863 -0.4933 -0.1670 1454TIP3 H160936 1.792 10.562 4.445 -1.0594 -0.5790 -1.1836 1454TIP3 H260937 1.761 10.419 4.410 1.2449 -1.5625 0.5353 1455TIP3 OH260938 11.368 9.841 1.029 -0.4394 0.0550 -0.2261 1455TIP3 H160939 11.320 9.759 1.040 -1.4740 0.3783 -1.8922 1455TIP3 H260940 11.332 9.900 1.094 0.9352 -1.0148 1.6031 1456TIP3 OH260941 0.529 1.508 0.050 0.3002 -0.7067 0.3979 1456TIP3 H160942 0.602 1.570 0.055 -1.1422 1.0620 0.8128 1456TIP3 H260943 0.545 1.458 -0.030 0.4001 1.7982 -1.2674 1457TIP3 OH260944 1.941 7.593 9.132 0.3825 0.0498 -0.8881 1457TIP3 H160945 1.935 7.681 9.095 -0.0957 -0.0731 -1.1072 1457TIP3 H260946 1.889 7.597 9.212 1.6967 0.4128 -0.0040 1458TIP3 OH260947 1.870 7.058 0.620 0.3351 0.1885 -0.3086 1458TIP3 H160948 1.826 7.111 0.553 -1.3060 0.0471 0.6071 1458TIP3 H260949 1.825 6.973 0.617 1.0135 -0.2033 0.1979 1459TIP3 OH260950 2.455 3.803 2.325 0.5711 0.0728 0.7068 1459TIP3 H160951 2.506 3.884 2.324 -1.1620 1.2490 1.8913 1459TIP3 H260952 2.365 3.831 2.342 -0.7354 -1.8106 -2.2825 1460TIP3 OH260953 2.246 8.685 7.946 0.6993 0.4254 -0.2140 1460TIP3 H160954 2.332 8.693 7.903 0.3030 -0.4032 -1.2155 1460TIP3 H260955 2.235 8.767 7.993 1.2458 1.3066 -1.5614 1461TIP3 OH260956 1.227 2.713 10.059 0.0731 0.2334 -0.2448 1461TIP3 H160957 1.158 2.663 10.103 0.1192 1.3463 1.1637 1461TIP3 H260958 1.232 2.795 10.108 3.1201 -0.2247 0.4343 1462TIP3 OH260959 7.340 8.172 10.664 -0.2654 -0.1827 0.0834 1462TIP3 H160960 7.288 8.100 10.629 1.2936 -1.1686 -0.2646 1462TIP3 H260961 7.275 8.232 10.701 -1.7778 -0.4936 -1.9022 1463TIP3 OH260962 2.035 4.587 2.746 -0.2826 0.4422 1.1234 1463TIP3 H160963 2.079 4.669 2.724 0.0282 -0.3094 -1.3813 1463TIP3 H260964 2.101 4.519 2.731 -1.4441 -0.4872 0.0213 1464TIP3 OH260965 4.585 2.291 11.376 -0.1171 0.2643 -0.3114 1464TIP3 H160966 4.580 2.195 11.375 -1.3028 0.3189 -1.3975 1464TIP3 H260967 4.676 2.309 11.399 0.5720 -1.1379 -1.7343 1465TIP3 OH260968 3.440 11.439 0.612 0.3303 0.4596 0.4491 1465TIP3 H160969 3.530 11.471 0.612 0.8603 -0.9677 0.9034 1465TIP3 H260970 3.430 11.397 0.697 -0.4500 -0.2512 0.0170 1466TIP3 OH260971 7.348 9.471 1.719 -0.5229 -0.3335 -0.6917 1466TIP3 H160972 7.373 9.528 1.646 -1.7859 0.2137 -0.7161 1466TIP3 H260973 7.319 9.390 1.677 0.6513 -0.7713 -0.6875 1467TIP3 OH260974 3.375 9.505 0.378 -0.5805 -0.0043 -0.3938 1467TIP3 H160975 3.453 9.557 0.360 -0.7005 0.8303 1.2782 1467TIP3 H260976 3.403 9.415 0.362 0.0048 0.4438 -2.1070 1468TIP3 OH260977 7.485 3.095 3.627 -0.1700 -0.0750 -0.1926 1468TIP3 H160978 7.440 3.124 3.548 -0.9199 -0.6817 0.0042 1468TIP3 H260979 7.573 3.131 3.618 -0.9694 2.1056 -0.0504 1469TIP3 OH260980 9.811 1.544 1.688 -0.4850 -0.0060 -0.2063 1469TIP3 H160981 9.783 1.504 1.771 1.2011 0.7154 0.7533 1469TIP3 H260982 9.861 1.475 1.644 1.1565 0.4909 0.7785 1470TIP3 OH260983 7.214 4.503 9.344 -0.0575 -0.7132 -0.6273 1470TIP3 H160984 7.237 4.590 9.378 2.9914 -1.1217 -1.3949 1470TIP3 H260985 7.213 4.514 9.249 -1.1064 -1.2471 -0.6973 1471TIP3 OH260986 0.765 2.027 10.757 -0.1613 0.4554 -0.0779 1471TIP3 H160987 0.704 2.082 10.806 0.7445 1.9373 -0.5515 1471TIP3 H260988 0.850 2.045 10.796 0.1944 -0.4781 -0.3872 1472TIP3 OH260989 1.939 3.201 12.234 0.2391 -0.4717 0.0360 1472TIP3 H160990 1.926 3.172 12.144 -2.5226 -0.4861 0.3691 1472TIP3 H260991 2.004 3.272 12.226 0.9174 -1.2154 -1.7767 1473TIP3 OH260992 0.937 4.066 2.909 0.3937 -0.3232 -0.0794 1473TIP3 H160993 0.903 4.121 2.838 -2.1000 0.2576 1.4450 1473TIP3 H260994 1.032 4.069 2.898 0.2497 2.3796 -1.4907 1474TIP3 OH260995 0.793 3.832 11.756 -0.4532 0.0958 1.0413 1474TIP3 H160996 0.869 3.808 11.809 -0.8823 -0.2205 1.5268 1474TIP3 H260997 0.776 3.756 11.701 1.5898 1.3333 -1.5357 1475TIP3 OH260998 6.982 3.484 3.843 0.1397 0.1285 -0.6009 1475TIP3 H160999 7.042 3.505 3.914 -0.3061 -0.9985 0.1405 1475TIP3 H261000 6.930 3.412 3.877 -2.3140 1.6712 -0.8179 1476TIP3 OH261001 11.266 4.206 9.026 0.3864 0.4878 0.0722 1476TIP3 H161002 11.254 4.260 8.948 -1.6460 -1.2201 -0.8832 1476TIP3 H261003 11.240 4.263 9.099 -0.4487 1.2243 -0.7703 1477TIP3 OH261004 11.601 9.547 9.707 -0.0275 0.3258 0.4369 1477TIP3 H161005 11.591 9.490 9.631 1.4181 2.2227 -1.2768 1477TIP3 H261006 11.627 9.488 9.778 -0.9015 -1.4267 -0.6330 1478TIP3 OH261007 10.970 5.767 0.451 0.3273 -0.1003 -0.3460 1478TIP3 H161008 11.051 5.779 0.500 -1.4770 1.7671 2.4625 1478TIP3 H261009 10.970 5.839 0.387 0.4314 0.5549 0.3736 1479TIP3 OH261010 6.413 8.765 11.777 0.0657 -0.1664 -0.1494 1479TIP3 H161011 6.469 8.821 11.830 1.1936 -0.1405 -1.3138 1479TIP3 H261012 6.467 8.689 11.755 0.1598 0.4630 -2.3857 1480TIP3 OH261013 8.505 6.741 4.295 0.0105 -0.0162 -0.1164 1480TIP3 H161014 8.423 6.730 4.344 0.2245 -0.2853 0.1816 1480TIP3 H261015 8.483 6.714 4.205 -0.1604 -0.3299 0.0189 1481TIP3 OH261016 1.886 11.901 2.641 0.5422 0.6103 -0.3825 1481TIP3 H161017 1.845 11.873 2.723 0.7885 0.7870 -0.1992 1481TIP3 H261018 1.980 11.891 2.656 0.6843 2.2307 -0.0445 1482TIP3 OH261019 6.252 4.050 3.284 0.2358 -0.0130 0.0226 1482TIP3 H161020 6.209 4.061 3.369 1.8732 -2.3722 1.2806 1482TIP3 H261021 6.225 3.963 3.255 1.7813 -0.3166 -0.5771 1483TIP3 OH261022 11.725 1.381 8.203 0.2253 0.3406 0.3070 1483TIP3 H161023 11.742 1.300 8.251 0.4352 0.6512 0.7694 1483TIP3 H261024 11.754 1.363 8.114 1.5371 0.3228 0.7097 1484TIP3 OH261025 9.726 10.774 0.758 0.7296 -0.0101 1.1491 1484TIP3 H161026 9.654 10.835 0.742 0.0899 -0.5604 1.8697 1484TIP3 H261027 9.731 10.721 0.679 -0.5056 -0.8043 1.5791 1485TIP3 OH261028 1.711 0.600 9.836 -0.1637 -0.3966 -0.5247 1485TIP3 H161029 1.631 0.626 9.881 -1.0801 -1.2647 -1.5636 1485TIP3 H261030 1.713 0.653 9.756 0.4436 -0.1850 -0.3725 1486TIP3 OH261031 11.387 4.061 9.548 -0.3748 1.2283 -0.0457 1486TIP3 H161032 11.431 4.023 9.624 0.5890 -0.3076 -1.3108 1486TIP3 H261033 11.352 4.145 9.580 0.9327 1.1371 1.7840 1487TIP3 OH261034 4.418 2.029 11.864 -0.3735 -0.4969 -0.1865 1487TIP3 H161035 4.505 1.993 11.846 -0.8083 -2.5630 1.5254 1487TIP3 H261036 4.425 2.121 11.839 2.1313 -0.7295 -0.6160 1488TIP3 OH261037 3.673 4.417 11.717 -0.4817 -0.2759 -0.2320 1488TIP3 H161038 3.690 4.443 11.626 1.6070 0.2963 0.2776 1488TIP3 H261039 3.614 4.342 11.710 0.3451 -0.8123 -2.1106 1489TIP3 OH261040 0.148 8.835 3.771 -0.2635 -0.7769 0.3707 1489TIP3 H161041 0.198 8.778 3.712 0.4829 0.0066 0.2317 1489TIP3 H261042 0.058 8.828 3.740 0.0093 -0.9389 -0.3983 1490TIP3 OH261043 2.961 7.875 1.710 0.3322 -0.0204 -0.3006 1490TIP3 H161044 2.887 7.829 1.671 0.8300 -0.1275 -1.1570 1490TIP3 H261045 2.947 7.869 1.804 -1.5093 1.2209 -0.4560 1491TIP3 OH261046 1.957 7.867 9.365 0.4836 0.5094 0.0968 1491TIP3 H161047 1.935 7.938 9.426 -0.0250 0.6117 -0.2023 1491TIP3 H261048 1.940 7.903 9.278 1.3628 0.4157 -0.1202 1492TIP3 OH261049 4.770 4.136 8.642 -0.4319 -0.0268 0.6985 1492TIP3 H161050 4.811 4.166 8.724 -2.7793 -0.9740 2.3168 1492TIP3 H261051 4.677 4.133 8.662 -0.9491 -1.5111 -1.6541 1493TIP3 OH261052 11.120 0.343 0.185 0.1704 -0.0269 -0.5330 1493TIP3 H161053 11.187 0.276 0.203 -0.3236 -0.4307 -0.1651 1493TIP3 H261054 11.168 0.413 0.140 0.7623 -0.4846 -0.6360 1494TIP3 OH261055 0.935 0.145 0.181 -0.1545 -0.2682 0.2551 1494TIP3 H161056 0.917 0.178 0.093 -0.3040 1.8043 1.0076 1494TIP3 H261057 1.014 0.193 0.209 0.4852 -1.6348 0.8896 1495TIP3 OH261058 4.024 9.515 11.160 0.4063 0.0568 -0.1171 1495TIP3 H161059 4.090 9.582 11.144 -0.7595 1.0582 -0.9750 1495TIP3 H261060 3.946 9.547 11.115 -0.5515 -1.2871 0.5025 1496TIP3 OH261061 0.995 8.595 0.616 -0.3195 0.0891 0.2305 1496TIP3 H161062 0.934 8.584 0.689 1.6220 2.0854 2.3131 1496TIP3 H261063 0.994 8.510 0.572 -2.5652 -0.7951 1.7670 1497TIP3 OH261064 1.038 10.735 4.290 0.1069 0.4772 -0.3459 1497TIP3 H161065 1.107 10.744 4.223 0.1776 -0.2583 -0.3837 1497TIP3 H261066 0.979 10.809 4.274 0.4569 0.6580 -0.8291 1498TIP3 OH261067 4.685 5.684 10.138 -0.1319 -0.5686 0.0261 1498TIP3 H161068 4.673 5.734 10.220 0.4251 -2.0550 1.0577 1498TIP3 H261069 4.612 5.623 10.137 -0.0746 -0.6249 -0.5416 1499TIP3 OH261070 0.184 2.291 3.335 0.3061 0.3271 -0.3207 1499TIP3 H161071 0.094 2.282 3.366 -0.0520 1.6264 -0.9409 1499TIP3 H261072 0.177 2.294 3.239 1.1776 -1.1869 -0.4781 1500TIP3 OH261073 10.864 2.806 10.574 0.2897 0.2990 -0.3088 1500TIP3 H161074 10.791 2.864 10.554 -0.0878 0.0567 0.3091 1500TIP3 H261075 10.942 2.861 10.568 -0.1281 1.1087 1.1401 1501TIP3 OH261076 8.958 3.563 1.646 0.6676 0.3226 -0.1929 1501TIP3 H161077 9.005 3.642 1.671 1.2673 -0.0082 -0.2746 1501TIP3 H261078 8.965 3.505 1.722 -0.7061 0.7530 0.3003 1502TIP3 OH261079 11.311 9.495 12.620 0.1047 0.1506 0.0989 1502TIP3 H161080 11.310 9.526 12.529 1.1511 0.3744 0.1467 1502TIP3 H261081 11.382 9.431 12.623 -0.7946 -0.8582 0.4568 1503TIP3 OH261082 5.936 0.341 2.975 0.0785 -0.5410 0.0733 1503TIP3 H161083 5.911 0.433 2.975 1.1193 -0.1980 -1.7100 1503TIP3 H261084 5.864 0.296 3.018 -1.6896 0.8243 -1.2784 1504TIP3 OH261085 3.761 1.163 0.314 -0.1277 0.3080 0.0908 1504TIP3 H161086 3.731 1.167 0.224 0.3749 1.8171 -0.0307 1504TIP3 H261087 3.690 1.120 0.361 -1.0599 0.8742 -0.7621 1505TIP3 OH261088 5.966 9.544 4.492 -0.7447 0.5655 -0.3073 1505TIP3 H161089 6.026 9.471 4.482 -1.5964 -0.1370 -0.3617 1505TIP3 H261090 5.967 9.563 4.586 -2.6953 -1.4311 0.1932 1506TIP3 OH261091 10.907 0.728 0.148 0.2740 -0.2952 0.0104 1506TIP3 H161092 10.952 0.704 0.067 0.4096 0.1651 -0.0544 1506TIP3 H261093 10.927 0.821 0.159 0.2078 -0.3439 0.5421 1507TIP3 OH261094 9.124 0.704 7.841 -0.0103 -0.3215 0.2545 1507TIP3 H161095 9.033 0.732 7.847 -0.5365 -1.7745 -0.4372 1507TIP3 H261096 9.166 0.744 7.918 -0.7875 1.7992 -0.3468 1508TIP3 OH261097 7.777 11.833 11.764 0.4518 0.0146 -0.7313 1508TIP3 H161098 7.761 11.899 11.696 -1.3510 -0.1699 -0.5432 1508TIP3 H261099 7.850 11.868 11.815 -0.0504 1.5716 -1.0196 1509TIP3 OH261100 2.982 9.643 9.014 0.2104 -0.1216 -0.3332 1509TIP3 H161101 2.888 9.647 8.995 0.5054 1.7866 -1.6846 1509TIP3 H261102 3.012 9.734 9.009 2.1561 -0.6905 -0.0135 1510TIP3 OH261103 10.398 11.219 8.808 -0.0872 -0.1351 -0.0083 1510TIP3 H161104 10.371 11.310 8.800 0.5676 0.0248 -0.4714 1510TIP3 H261105 10.359 11.175 8.732 -3.9829 -1.1917 2.3209 1511TIP3 OH261106 5.013 4.962 2.549 0.4302 0.2585 0.0870 1511TIP3 H161107 5.068 5.037 2.571 0.6355 0.8816 -2.3180 1511TIP3 H261108 5.073 4.887 2.552 0.9960 0.6678 -0.7120 1512TIP3 OH261109 8.775 6.710 11.189 -0.2057 0.0251 -0.2205 1512TIP3 H161110 8.865 6.739 11.176 -0.0129 -0.2740 0.4006 1512TIP3 H261111 8.758 6.724 11.283 -0.9638 0.5174 -0.4225 1513TIP3 OH261112 0.909 11.728 3.756 0.4195 -0.4395 -0.4325 1513TIP3 H161113 0.988 11.781 3.765 -0.8064 1.4249 -0.1921 1513TIP3 H261114 0.900 11.713 3.662 0.6045 0.0502 -0.5273 1514TIP3 OH261115 1.775 5.925 4.611 -0.1315 0.1233 0.4565 1514TIP3 H161116 1.783 5.845 4.559 0.1898 0.3276 0.1952 1514TIP3 H261117 1.852 5.977 4.588 0.2865 -0.0031 1.5090 1515TIP3 OH261118 11.175 4.737 10.426 0.7241 0.5154 0.0089 1515TIP3 H161119 11.197 4.788 10.505 -2.9925 0.6765 1.1260 1515TIP3 H261120 11.158 4.649 10.459 0.0508 0.3592 -0.7336 1516TIP3 OH261121 8.732 2.600 9.767 0.0243 0.1363 -0.1633 1516TIP3 H161122 8.717 2.688 9.733 0.9302 0.4061 0.0972 1516TIP3 H261123 8.694 2.600 9.854 -3.3846 -0.9193 -1.4809 1517TIP3 OH261124 2.805 3.586 1.100 0.6383 0.3860 -1.0721 1517TIP3 H161125 2.893 3.616 1.078 0.4470 0.0764 -2.2973 1517TIP3 H261126 2.779 3.530 1.027 -0.2603 -0.1865 -0.3349 1518TIP3 OH261127 1.208 4.268 0.456 0.6551 0.1790 0.4518 1518TIP3 H161128 1.161 4.253 0.374 0.7773 -0.6423 0.5267 1518TIP3 H261129 1.214 4.363 0.463 -0.0044 0.2709 -0.1207 1519TIP3 OH261130 10.353 11.184 10.606 0.0331 -0.5801 -0.3037 1519TIP3 H161131 10.266 11.183 10.567 -0.2938 -1.2105 0.4217 1519TIP3 H261132 10.341 11.148 10.694 1.1192 -1.2232 -0.3990 1520TIP3 OH261133 9.805 9.190 11.434 0.0262 -0.3654 -0.1612 1520TIP3 H161134 9.786 9.103 11.399 -0.1263 -0.6188 0.5340 1520TIP3 H261135 9.766 9.250 11.370 -2.0655 -0.8530 0.5909 1521TIP3 OH261136 8.128 2.391 1.352 -0.2395 -0.1998 -0.3159 1521TIP3 H161137 8.183 2.381 1.274 2.1815 1.8356 0.9866 1521TIP3 H261138 8.063 2.456 1.326 -2.1605 -2.5779 -1.8555 1522TIP3 OH261139 2.364 4.062 2.610 -0.8679 -0.0218 -0.4010 1522TIP3 H161140 2.409 4.103 2.685 0.2178 1.0724 -1.5909 1522TIP3 H261141 2.304 3.999 2.650 0.2839 -0.0918 1.3623 1523TIP3 OH261142 0.878 9.005 1.830 0.0742 -0.2605 -0.0197 1523TIP3 H161143 0.902 8.954 1.753 0.2044 1.0145 -0.8680 1523TIP3 H261144 0.903 9.095 1.807 0.3691 0.1060 1.6256 1524TIP3 OH261145 9.434 8.028 10.594 0.1591 0.3943 -0.5583 1524TIP3 H161146 9.410 8.038 10.686 1.9703 0.9979 -0.1255 1524TIP3 H261147 9.352 8.045 10.546 -0.6473 0.7490 0.8919 1525TIP3 OH261148 3.735 1.601 9.392 -0.5794 0.3451 -0.5904 1525TIP3 H161149 3.820 1.560 9.407 -0.9375 -1.0901 -2.2511 1525TIP3 H261150 3.756 1.689 9.360 0.2493 0.2802 -0.2414 1526TIP3 OH261151 1.969 8.846 12.265 0.3497 0.7228 0.2702 1526TIP3 H161152 1.999 8.779 12.326 -2.9703 -1.0748 0.1410 1526TIP3 H261153 1.980 8.808 12.179 0.7796 1.4124 0.0098 1527TIP3 OH261154 3.557 11.719 10.455 0.4419 -0.4436 -0.0353 1527TIP3 H161155 3.552 11.632 10.495 -0.2855 0.0793 1.0480 1527TIP3 H261156 3.494 11.771 10.503 -0.5177 0.2158 -1.9208 1528TIP3 OH261157 4.387 3.004 9.993 0.0971 -1.1417 0.3892 1528TIP3 H161158 4.448 2.962 10.054 -0.3950 -1.3398 0.7607 1528TIP3 H261159 4.433 3.082 9.962 0.1743 -0.7618 1.4078 1529TIP3 OH261160 5.662 1.635 1.351 -0.2780 0.0798 -0.5809 1529TIP3 H161161 5.659 1.730 1.340 -2.6448 0.3265 1.3361 1529TIP3 H261162 5.583 1.603 1.308 -1.3387 -0.5720 1.6998 1530TIP3 OH261163 2.576 3.994 1.361 0.7135 -0.1645 0.3610 1530TIP3 H161164 2.615 4.015 1.446 0.6776 -0.1190 0.3661 1530TIP3 H261165 2.650 3.988 1.301 0.8360 -1.0977 0.5807 1531TIP3 OH261166 2.674 1.760 12.235 -0.8912 0.0461 0.1128 1531TIP3 H161167 2.585 1.762 12.270 -0.5250 -1.8535 1.2886 1531TIP3 H261168 2.723 1.820 12.290 -0.8493 -1.1235 1.4055 1532TIP3 OH261169 4.604 2.126 9.262 -0.0161 -0.6278 -0.3087 1532TIP3 H161170 4.632 2.208 9.303 -0.6900 -0.5297 -0.0288 1532TIP3 H261171 4.512 2.116 9.288 0.2993 -1.9272 0.3739 1533TIP3 OH261172 4.462 0.231 2.464 -0.1893 0.6822 0.4142 1533TIP3 H161173 4.426 0.206 2.379 -2.2259 0.3355 1.3223 1533TIP3 H261174 4.540 0.177 2.474 -0.8739 -0.5223 -0.5063 1534TIP3 OH261175 7.537 1.919 3.255 0.3796 -0.0302 0.0920 1534TIP3 H161176 7.462 1.977 3.246 1.8260 1.6911 -1.8443 1534TIP3 H261177 7.550 1.882 3.167 2.2433 0.3605 0.1522 1535TIP3 OH261178 8.833 9.501 1.926 -0.0455 0.3211 0.6333 1535TIP3 H161179 8.892 9.426 1.923 -1.2359 -0.6093 -0.2753 1535TIP3 H261180 8.825 9.521 2.020 -0.1888 -1.0983 0.9519 1536TIP3 OH261181 4.749 3.856 0.542 -0.7523 0.2045 -0.1926 1536TIP3 H161182 4.740 3.837 0.448 0.6011 0.1536 -0.3298 1536TIP3 H261183 4.761 3.771 0.583 0.9702 0.3811 -0.2740 1537TIP3 OH261184 0.091 0.415 1.137 -0.1340 -0.1529 -0.2319 1537TIP3 H161185 0.185 0.398 1.134 -0.1040 0.0872 -0.8802 1537TIP3 H261186 0.081 0.501 1.096 -0.4457 0.7196 1.5609 1538TIP3 OH261187 0.353 3.789 12.052 0.0303 -1.0489 0.5896 1538TIP3 H161188 0.373 3.847 12.126 0.8536 -1.6614 0.8627 1538TIP3 H261189 0.399 3.828 11.978 -1.5037 0.0509 0.1781 1539TIP3 OH261190 6.281 10.075 0.010 1.0495 0.3599 0.2676 1539TIP3 H161191 6.193 10.048 -0.017 1.6721 -1.3169 -0.2033 1539TIP3 H261192 6.266 10.144 0.075 -0.6391 -0.5975 0.9580 1540TIP3 OH261193 9.208 5.701 9.919 0.3604 0.0768 0.5622 1540TIP3 H161194 9.166 5.774 9.965 -0.6038 -0.8154 1.1365 1540TIP3 H261195 9.162 5.623 9.951 1.7571 -0.8406 0.3961 1541TIP3 OH261196 3.211 2.006 11.329 0.3342 -0.0859 0.1626 1541TIP3 H161197 3.186 1.992 11.420 -2.2264 0.2839 -0.4033 1541TIP3 H261198 3.143 1.962 11.278 0.3130 1.7885 -1.5585 1542TIP3 OH261199 0.412 5.284 11.222 -0.1501 0.3188 -0.9183 1542TIP3 H161200 0.442 5.280 11.132 0.7740 0.5791 -0.6282 1542TIP3 H261201 0.426 5.196 11.256 -0.0559 0.3457 -0.8878 1543TIP3 OH261202 3.048 2.027 1.305 0.1256 0.1113 0.0869 1543TIP3 H161203 2.968 2.039 1.255 0.7267 -1.3226 -1.3027 1543TIP3 H261204 3.065 2.112 1.345 -1.4727 0.7327 -0.4974 1544TIP3 OH261205 4.929 5.180 12.134 -0.4433 0.6524 0.2162 1544TIP3 H161206 4.883 5.210 12.056 -0.7562 0.3545 0.2849 1544TIP3 H261207 4.865 5.187 12.205 0.2448 2.2611 0.7402 1545TIP3 OH261208 11.224 1.887 12.255 0.4392 0.4381 -0.1481 1545TIP3 H161209 11.274 1.878 12.174 0.5105 -0.2087 -0.0393 1545TIP3 H261210 11.275 1.946 12.310 -0.5078 2.3969 -1.2715 1546TIP3 OH261211 1.133 3.910 12.017 0.2930 -0.1680 -0.1328 1546TIP3 H161212 1.177 3.910 12.102 0.1665 1.8419 -0.0220 1546TIP3 H261213 1.199 3.939 11.955 0.2938 -1.3192 -0.6890 1547TIP3 OH261214 7.482 0.273 12.459 -0.0596 0.2032 -0.6545 1547TIP3 H161215 7.427 0.352 12.459 1.1346 1.0542 -0.7097 1547TIP3 H261216 7.477 0.240 12.549 0.3250 0.9855 -0.3379 1548TIP3 OH261217 4.629 1.018 1.180 0.5631 0.3410 -0.0124 1548TIP3 H161218 4.567 1.032 1.109 0.0662 2.8328 0.7902 1548TIP3 H261219 4.695 1.087 1.169 1.2413 -0.0829 1.1394 1549TIP3 OH261220 2.494 6.048 0.615 0.1937 -0.2828 -0.3205 1549TIP3 H161221 2.446 6.045 0.532 -0.1921 0.5360 -0.1367 1549TIP3 H261222 2.427 6.067 0.681 0.5498 -0.6142 0.1413 1550TIP3 OH261223 6.651 2.055 2.630 -0.2306 -1.2444 -0.3370 1550TIP3 H161224 6.735 2.055 2.584 -0.7750 -1.6066 -1.3652 1550TIP3 H261225 6.606 1.977 2.598 -0.8004 -1.2856 0.5158 1551TIP3 OH261226 0.235 0.616 2.686 0.0816 0.5288 0.3892 1551TIP3 H161227 0.304 0.671 2.650 -1.6733 1.2228 -2.0976 1551TIP3 H261228 0.189 0.673 2.748 0.7950 0.5068 0.9621 1552TIP3 OH261229 6.777 3.599 2.716 0.1727 0.4626 0.2090 1552TIP3 H161230 6.690 3.618 2.682 1.3973 0.7729 -3.0275 1552TIP3 H261231 6.813 3.533 2.657 2.0993 0.1909 1.5636 1553TIP3 OH261232 1.042 9.314 9.929 -0.2333 0.1989 -0.3483 1553TIP3 H161233 0.991 9.313 10.010 1.2036 3.4282 0.7923 1553TIP3 H261234 0.979 9.340 9.862 -0.6693 1.6309 0.5709 1554TIP3 OH261235 7.945 2.597 10.531 0.0919 -0.6490 0.3942 1554TIP3 H161236 7.950 2.677 10.479 0.4269 -1.1849 -0.4301 1554TIP3 H261237 7.911 2.531 10.471 -0.8209 -0.9791 1.2517 1555TIP3 OH261238 2.191 1.709 0.162 -0.0687 0.0355 -0.7128 1555TIP3 H161239 2.126 1.642 0.184 -1.5053 1.4172 -0.5963 1555TIP3 H261240 2.151 1.792 0.191 1.9393 0.8931 -0.2021 1556TIP3 OH261241 9.804 0.751 4.253 -0.1328 -0.8513 -0.3372 1556TIP3 H161242 9.814 0.661 4.223 1.5082 -0.4278 -1.1878 1556TIP3 H261243 9.815 0.747 4.348 -0.2609 -1.5731 -0.3509 1557TIP3 OH261244 4.755 1.986 9.981 -0.4621 0.5911 -0.1349 1557TIP3 H161245 4.795 1.899 9.987 -0.3491 0.7176 1.1505 1557TIP3 H261246 4.670 1.970 9.940 -0.9473 -0.3116 1.1503 1558TIP3 OH261247 10.474 3.585 0.041 0.2075 0.5873 0.3117 1558TIP3 H161248 10.545 3.525 0.063 -0.6308 -0.1807 0.9904 1558TIP3 H261249 10.412 3.577 0.114 -1.9975 -0.9728 -1.5703 1559TIP3 OH261250 8.069 7.925 4.903 -0.2648 0.1045 -0.1804 1559TIP3 H161251 8.036 7.835 4.911 1.1406 -0.4513 -0.2747 1559TIP3 H261252 8.014 7.964 4.835 -2.6228 0.1943 1.6678 1560TIP3 OH261253 6.145 2.935 0.695 -0.3412 -0.0774 -0.5725 1560TIP3 H161254 6.194 3.009 0.659 -2.2369 0.3689 -2.4555 1560TIP3 H261255 6.161 2.938 0.789 -0.8197 3.1486 -0.4964 1561TIP3 OH261256 7.986 7.355 4.169 -0.0461 -0.0151 0.3191 1561TIP3 H161257 7.966 7.443 4.135 -0.8221 -0.2618 0.1118 1561TIP3 H261258 8.060 7.326 4.116 -2.0414 -0.9164 -2.1586 1562TIP3 OH261259 6.257 3.635 2.537 0.3611 0.2837 -0.9362 1562TIP3 H161260 6.187 3.576 2.564 1.1983 -1.0394 -1.5339 1562TIP3 H261261 6.220 3.686 2.465 0.0413 -0.5182 -1.3519 1563TIP3 OH261262 2.564 0.692 9.953 -0.1732 0.3155 0.0476 1563TIP3 H161263 2.477 0.656 9.937 -0.0793 0.1989 -0.2020 1563TIP3 H261264 2.548 0.785 9.971 -0.2000 0.7257 -1.8808 1564TIP3 OH261265 4.160 11.329 8.647 -0.2128 -0.3675 0.0135 1564TIP3 H161266 4.178 11.238 8.623 2.2999 -0.1489 0.7849 1564TIP3 H261267 4.145 11.374 8.564 -1.8600 -1.5048 -0.3560 1565TIP3 OH261268 11.504 7.227 8.308 0.8036 0.0578 -0.0942 1565TIP3 H161269 11.472 7.155 8.254 -0.9471 0.3663 0.4791 1565TIP3 H261270 11.541 7.186 8.385 -0.3324 -0.2425 0.3047 1566TIP3 OH261271 0.615 1.728 4.532 0.1569 -0.3909 -0.0391 1566TIP3 H161272 0.534 1.676 4.533 0.7895 -1.3897 0.6211 1566TIP3 H261273 0.587 1.815 4.504 -0.7141 -1.4366 -2.7666 1567TIP3 OH261274 1.478 8.688 12.481 -0.2900 0.0449 -0.2211 1567TIP3 H161275 1.439 8.693 12.394 1.2957 1.3885 -0.9111 1567TIP3 H261276 1.510 8.598 12.488 -1.7314 -0.5149 -0.3842 1568TIP3 OH261277 7.834 2.571 2.304 -0.3433 0.7391 -0.4915 1568TIP3 H161278 7.851 2.663 2.322 -0.4200 0.4636 1.2486 1568TIP3 H261279 7.921 2.530 2.305 -0.4485 0.3999 1.6173 1569TIP3 OH261280 10.467 2.163 2.642 0.0569 0.3909 -0.1529 1569TIP3 H161281 10.480 2.146 2.548 1.1064 0.6474 -0.0659 1569TIP3 H261282 10.481 2.077 2.683 0.8068 0.5124 -0.1328 1570TIP3 OH261283 7.604 0.599 12.664 0.0425 -0.4700 -0.3122 1570TIP3 H161284 7.604 0.513 12.623 1.2735 -0.3590 -0.5749 1570TIP3 H261285 7.657 0.654 12.606 1.6198 -0.2469 1.2382 1571TIP3 OH261286 1.125 10.141 3.210 0.3541 -0.0546 -0.0558 1571TIP3 H161287 1.091 10.101 3.290 1.0746 -0.4946 0.0433 1571TIP3 H261288 1.067 10.110 3.141 0.6656 -0.9735 0.0781 1572TIP3 OH261289 6.178 1.630 11.850 -0.2748 0.4169 0.0753 1572TIP3 H161290 6.259 1.678 11.863 0.3891 -0.6756 0.0855 1572TIP3 H261291 6.142 1.619 11.938 0.0916 0.0347 0.1825 1573TIP3 OH261292 10.705 6.949 2.596 1.1426 0.2136 -0.1613 1573TIP3 H161293 10.798 6.941 2.577 0.7587 0.4343 -2.4275 1573TIP3 H261294 10.681 7.035 2.562 0.3200 0.6321 1.4158 1574TIP3 OH261295 2.141 4.387 9.512 0.3039 0.2093 -0.2348 1574TIP3 H161296 2.176 4.310 9.468 -1.9010 0.2270 -2.2474 1574TIP3 H261297 2.076 4.352 9.573 -1.0938 0.3887 -1.5361 1575TIP3 OH261298 2.592 1.256 10.740 0.5458 0.1542 0.0428 1575TIP3 H161299 2.511 1.231 10.783 -0.6499 1.3354 -1.4210 1575TIP3 H261300 2.588 1.351 10.732 2.0213 0.2305 -0.1588 1576TIP3 OH261301 3.286 5.146 9.464 0.0692 -0.2547 0.4086 1576TIP3 H161302 3.193 5.145 9.439 0.0245 0.5309 0.5294 1576TIP3 H261303 3.333 5.153 9.381 0.1108 -2.3745 0.1878 1577TIP3 OH261304 5.087 11.808 4.716 -0.6580 0.5711 -0.1875 1577TIP3 H161305 5.057 11.877 4.775 1.3538 2.3192 -1.0681 1577TIP3 H261306 5.077 11.727 4.766 -1.6023 1.6632 1.4883 1578TIP3 OH261307 4.842 7.583 12.214 -0.6788 0.0882 -0.3294 1578TIP3 H161308 4.805 7.537 12.289 -0.0740 0.5616 0.2761 1578TIP3 H261309 4.877 7.514 12.158 1.4646 -0.2052 1.2164 1579TIP3 OH261310 2.459 8.712 9.316 0.5259 -0.1572 -0.6621 1579TIP3 H161311 2.415 8.684 9.236 1.1665 -0.2328 -0.9908 1579TIP3 H261312 2.392 8.763 9.363 -0.1839 -0.9919 -0.7397 1580TIP3 OH261313 0.279 6.935 0.806 0.0884 -0.1091 -0.0750 1580TIP3 H161314 0.364 6.960 0.770 0.1268 -0.6015 -0.3267 1580TIP3 H261315 0.264 6.998 0.877 1.1686 -0.6891 0.6982 1581TIP3 OH261316 1.382 7.333 0.162 -0.1240 0.2094 0.2120 1581TIP3 H161317 1.407 7.241 0.161 1.3745 0.5966 -1.2687 1581TIP3 H261318 1.443 7.376 0.102 -1.7080 1.9388 -0.2676 1582TIP3 OH261319 11.815 1.203 4.807 0.1957 0.4387 -0.4030 1582TIP3 H161320 11.828 1.114 4.839 1.4263 -0.0431 -2.0923 1582TIP3 H261321 11.722 1.208 4.787 0.0454 -0.3368 0.0499 1583TIP3 OH261322 9.417 9.485 1.439 -0.3500 0.6520 0.4582 1583TIP3 H161323 9.501 9.513 1.474 0.9308 -0.8064 -1.2758 1583TIP3 H261324 9.428 9.490 1.344 -2.4547 1.0080 0.1885 1584TIP3 OH261325 2.728 5.795 11.471 0.8532 -0.3029 -0.1077 1584TIP3 H161326 2.765 5.882 11.484 -2.1490 1.4889 -2.2483 1584TIP3 H261327 2.644 5.796 11.516 0.7992 -2.1785 -0.0573 1585TIP3 OH261328 1.745 6.867 12.204 -0.3076 -0.3663 -0.6110 1585TIP3 H161329 1.773 6.787 12.160 -0.5036 -1.6912 1.5073 1585TIP3 H261330 1.652 6.852 12.224 -0.1508 0.0311 0.4903 1586TIP3 OH261331 9.888 5.947 3.968 0.3056 0.1100 0.0913 1586TIP3 H161332 9.849 6.024 3.926 -1.8918 -0.3073 1.1985 1586TIP3 H261333 9.930 5.981 4.046 -1.9006 0.1247 1.3582 1587TIP3 OH261334 9.435 6.630 1.298 0.3606 -0.3574 0.2801 1587TIP3 H161335 9.489 6.707 1.319 0.3473 -0.2682 -0.0031 1587TIP3 H261336 9.419 6.588 1.382 0.7227 -0.2834 0.3891 1588TIP3 OH261337 2.322 6.468 2.590 0.2883 0.5134 0.4034 1588TIP3 H161338 2.269 6.388 2.589 0.3175 0.4786 1.1655 1588TIP3 H261339 2.258 6.539 2.582 0.3737 0.3994 -2.0686 1589TIP3 OH261340 9.694 4.599 11.399 -0.1708 0.0172 0.1769 1589TIP3 H161341 9.759 4.542 11.439 0.1942 -1.5914 -2.5184 1589TIP3 H261342 9.624 4.541 11.371 -0.0194 0.8648 -2.2066 1590TIP3 OH261343 3.297 7.279 11.507 -0.2101 0.3761 0.0082 1590TIP3 H161344 3.353 7.211 11.470 0.3430 1.7410 -1.8003 1590TIP3 H261345 3.333 7.296 11.594 -0.0650 -1.2503 0.3030 1591TIP3 OH261346 9.630 0.986 3.737 0.2943 0.3783 -0.2394 1591TIP3 H161347 9.541 1.022 3.737 -0.5230 -1.4801 -1.2558 1591TIP3 H261348 9.655 0.984 3.829 -0.7642 0.8376 0.0757 1592TIP3 OH261349 10.644 6.885 12.215 0.3851 -0.1854 0.2373 1592TIP3 H161350 10.662 6.979 12.219 0.1936 -0.0733 -1.1690 1592TIP3 H261351 10.568 6.877 12.157 -1.2242 -1.0203 2.3095 1593TIP3 OH261352 2.139 6.052 2.416 0.3698 0.2031 0.2046 1593TIP3 H161353 2.123 6.127 2.359 -1.8248 0.6168 1.2297 1593TIP3 H261354 2.135 6.088 2.505 -1.0741 -1.1239 0.7338 1594TIP3 OH261355 2.348 7.273 9.496 -0.1152 0.7236 0.5596 1594TIP3 H161356 2.333 7.220 9.574 0.7317 0.2969 0.4396 1594TIP3 H261357 2.409 7.222 9.443 -0.7040 0.9906 -0.4052 1595TIP3 OH261358 5.825 7.752 8.094 0.1172 -0.0825 0.4893 1595TIP3 H161359 5.865 7.761 8.008 -1.0638 0.3473 -0.0284 1595TIP3 H261360 5.800 7.842 8.118 -2.0646 -0.5164 0.0287 1596TIP3 OH261361 5.518 6.194 11.681 -0.2110 0.2826 -0.1608 1596TIP3 H161362 5.543 6.266 11.739 -0.7167 -1.1685 2.0062 1596TIP3 H261363 5.432 6.219 11.647 0.5601 1.6438 -1.1995 1597TIP3 OH261364 7.779 10.642 12.769 0.6382 -0.0068 -0.2046 1597TIP3 H161365 7.828 10.576 12.818 2.2134 1.2321 -0.0021 1597TIP3 H261366 7.807 10.726 12.807 -2.4288 0.7837 0.5802 1598TIP3 OH261367 0.730 10.054 4.175 0.0321 -0.3289 -0.1979 1598TIP3 H161368 0.726 10.150 4.178 -0.8741 -0.2992 -1.4534 1598TIP3 H261369 0.661 10.025 4.235 2.9001 -0.3446 3.4719 1599TIP3 OH261370 5.959 10.775 10.542 -0.4819 0.1772 0.8174 1599TIP3 H161371 5.899 10.845 10.516 0.6045 1.0929 0.6844 1599TIP3 H261372 5.912 10.726 10.609 -2.0250 -0.1809 -0.4859 1600TIP3 OH261373 11.161 4.768 4.441 -0.0497 -0.2135 0.8498 1600TIP3 H161374 11.167 4.696 4.378 -1.1342 1.6515 -1.5277 1600TIP3 H261375 11.070 4.765 4.471 0.1094 -0.2711 1.3423 1601TIP3 OH261376 2.533 11.009 8.357 -0.0529 0.3955 -0.6515 1601TIP3 H161377 2.466 11.076 8.368 -1.2436 -0.9688 0.8521 1601TIP3 H261378 2.501 10.934 8.406 1.0999 -1.4133 -2.4754 1602TIP3 OH261379 10.306 3.109 2.291 0.4220 0.2912 -0.4045 1602TIP3 H161380 10.282 3.038 2.350 1.4894 -0.4271 -0.8004 1602TIP3 H261381 10.277 3.189 2.336 -2.0928 -0.4326 -0.5830 1603TIP3 OH261382 1.247 4.509 1.148 -0.3391 -0.5547 0.0245 1603TIP3 H161383 1.335 4.524 1.184 -0.7156 1.7012 0.1925 1603TIP3 H261384 1.251 4.423 1.108 1.9328 -0.5470 0.1170 1604TIP3 OH261385 7.181 5.611 10.137 0.6027 0.1279 -0.1355 1604TIP3 H161386 7.092 5.619 10.173 0.2140 0.4272 -1.1114 1604TIP3 H261387 7.239 5.636 10.209 -0.1472 0.8651 0.2365 1605TIP3 OH261388 3.378 10.246 8.985 0.2318 0.0768 -0.0300 1605TIP3 H161389 3.398 10.153 8.970 -0.2505 0.2835 -2.4327 1605TIP3 H261390 3.450 10.293 8.944 -1.3164 0.7291 -2.2097 1606TIP3 OH261391 5.055 11.242 3.921 -0.2686 0.1988 -0.4105 1606TIP3 H161392 4.967 11.204 3.915 -0.2668 -0.3413 1.9891 1606TIP3 H261393 5.109 11.184 3.867 -1.1194 -0.4069 -0.6380 1607TIP3 OH261394 10.831 1.174 4.045 0.5389 -0.1646 -0.5285 1607TIP3 H161395 10.912 1.198 4.090 0.8274 -1.1451 -0.5112 1607TIP3 H261396 10.828 1.230 3.968 -0.2945 2.0577 0.9931 1608TIP3 OH261397 5.771 9.220 1.163 -0.0802 0.0128 -0.1407 1608TIP3 H161398 5.723 9.174 1.231 0.4773 0.1904 0.3754 1608TIP3 H261399 5.846 9.164 1.144 -0.2685 -0.0738 -0.6714 1609TIP3 OH261400 6.236 2.111 8.199 0.2814 0.3039 0.3613 1609TIP3 H161401 6.296 2.093 8.127 0.5775 2.1870 0.0835 1609TIP3 H261402 6.162 2.157 8.159 -2.9997 -4.4239 0.1459 1610TIP3 OH261403 0.387 4.965 0.664 -0.0279 0.0159 -0.0482 1610TIP3 H161404 0.316 4.996 0.608 -0.6765 2.2060 1.8291 1610TIP3 H261405 0.363 4.875 0.685 -2.3383 0.7039 0.5730 1611TIP3 OH261406 5.186 6.053 3.354 0.0147 -0.3137 -0.0502 1611TIP3 H161407 5.216 6.079 3.266 3.1832 -1.0233 0.6958 1611TIP3 H261408 5.221 6.120 3.412 -0.0314 -1.0839 0.8898 1612TIP3 OH261409 9.451 3.998 11.480 0.7730 0.9700 0.0642 1612TIP3 H161410 9.366 4.032 11.452 0.8976 1.2903 0.0684 1612TIP3 H261411 9.453 3.908 11.447 0.2178 0.7858 0.5216 1613TIP3 OH261412 3.497 6.374 8.879 -0.0637 1.0482 -0.4655 1613TIP3 H161413 3.544 6.300 8.839 -0.2036 0.1772 0.9054 1613TIP3 H261414 3.431 6.398 8.814 -1.3855 -1.4066 -0.1428 1614TIP3 OH261415 4.971 4.628 8.568 0.2241 0.8021 -0.1576 1614TIP3 H161416 4.997 4.718 8.589 1.7104 0.5742 -0.9376 1614TIP3 H261417 4.966 4.626 8.472 1.6668 -0.3056 -0.2435 1615TIP3 OH261418 7.511 7.147 10.774 -0.0272 -0.8005 -0.9001 1615TIP3 H161419 7.517 7.088 10.699 1.0801 -0.5084 -1.0590 1615TIP3 H261420 7.438 7.112 10.826 -2.1489 0.1717 -3.0842 1616TIP3 OH261421 11.354 1.357 4.082 -0.1005 -0.0749 -0.4427 1616TIP3 H161422 11.365 1.293 4.153 0.2078 -1.2991 -1.5484 1616TIP3 H261423 11.407 1.322 4.010 -1.5201 0.3860 -1.7553 1617TIP3 OH261424 5.313 4.405 1.329 -0.8156 -0.3476 -0.2246 1617TIP3 H161425 5.283 4.315 1.310 0.6428 -0.4150 -2.6819 1617TIP3 H261426 5.369 4.396 1.406 -0.8636 -1.5233 -0.3078 1618TIP3 OH261427 7.083 11.637 0.541 -0.2172 -0.7524 0.0781 1618TIP3 H161428 7.127 11.558 0.573 0.4751 -0.3099 0.2296 1618TIP3 H261429 7.154 11.695 0.512 -0.7423 -0.3894 -0.5171 1619TIP3 OH261430 0.802 3.653 3.819 1.1077 0.0207 0.0625 1619TIP3 H161431 0.784 3.702 3.739 2.2064 1.0449 0.4213 1619TIP3 H261432 0.855 3.579 3.791 0.0653 -0.5918 -0.3729 1620TIP3 OH261433 10.173 1.694 8.681 0.0326 0.1475 -0.1779 1620TIP3 H161434 10.102 1.748 8.646 -0.1532 0.4890 0.7050 1620TIP3 H261435 10.165 1.611 8.635 -0.8122 0.2588 -0.2380 1621TIP3 OH261436 7.043 8.892 1.520 0.0182 0.6179 0.0801 1621TIP3 H161437 7.077 8.846 1.596 -0.1246 0.3831 0.0023 1621TIP3 H261438 7.101 8.866 1.448 -0.3480 0.1774 -0.0631 1622TIP3 OH261439 3.664 2.249 0.504 0.2350 0.2622 0.1641 1622TIP3 H161440 3.709 2.168 0.478 0.6458 0.5289 0.0414 1622TIP3 H261441 3.600 2.220 0.569 -1.2271 -0.5266 -1.5296 1623TIP3 OH261442 8.451 8.219 0.927 0.2406 0.0019 0.2035 1623TIP3 H161443 8.440 8.129 0.958 0.6044 -0.5804 -1.2836 1623TIP3 H261444 8.524 8.253 0.979 1.7328 -1.4037 -0.8608 1624TIP3 OH261445 8.549 1.993 11.397 0.0402 0.1660 0.4267 1624TIP3 H161446 8.513 2.081 11.411 -0.2248 0.0151 0.6996 1624TIP3 H261447 8.488 1.951 11.336 0.6397 0.4681 -0.4024 1625TIP3 OH261448 2.727 5.777 8.373 -0.6825 -0.8822 -0.0607 1625TIP3 H161449 2.791 5.728 8.320 -0.2360 -1.6151 1.1139 1625TIP3 H261450 2.715 5.859 8.325 0.4823 -1.0935 -0.7681 1626TIP3 OH261451 10.869 1.855 9.435 0.5226 -0.0084 -0.1974 1626TIP3 H161452 10.843 1.922 9.497 0.6152 0.2946 -0.4828 1626TIP3 H261453 10.874 1.901 9.351 -0.4159 -0.5937 -0.5833 1627TIP3 OH261454 5.015 2.266 4.091 0.1263 0.3977 -0.2525 1627TIP3 H161455 4.981 2.274 4.002 0.1801 0.6781 -0.2503 1627TIP3 H261456 5.017 2.172 4.108 0.2985 0.3328 -0.6188 1628TIP3 OH261457 7.327 5.371 11.865 0.1484 -0.1298 0.4980 1628TIP3 H161458 7.365 5.435 11.925 0.6518 0.2602 -0.2259 1628TIP3 H261459 7.390 5.365 11.793 -0.5978 -0.3477 -0.1478 1629TIP3 OH261460 3.504 11.181 0.802 0.7197 -0.1312 -0.1105 1629TIP3 H161461 3.417 11.190 0.841 -0.1908 -0.9942 -1.8210 1629TIP3 H261462 3.491 11.202 0.710 2.2225 -0.8004 -0.5060 1630TIP3 OH261463 8.636 7.288 10.278 0.0992 0.1835 0.2102 1630TIP3 H161464 8.658 7.195 10.275 -0.0625 0.1696 -0.6155 1630TIP3 H261465 8.578 7.302 10.203 -0.1616 0.8768 0.5347 1631TIP3 OH261466 4.958 8.922 12.190 -0.2553 -0.3150 0.5315 1631TIP3 H161467 4.938 8.857 12.122 0.9598 0.3978 -0.5456 1631TIP3 H261468 4.960 8.871 12.272 -1.5044 -1.2282 0.0170 1632TIP3 OH261469 10.925 5.544 11.167 -0.4391 -1.0944 0.1187 1632TIP3 H161470 10.916 5.575 11.257 -0.3583 -1.4186 0.2391 1632TIP3 H261471 10.969 5.616 11.121 -0.9597 -0.7074 0.2130 1633TIP3 OH261472 1.115 9.326 12.368 0.0346 -0.2156 0.2811 1633TIP3 H161473 1.142 9.234 12.366 0.2210 -0.1996 -2.4182 1633TIP3 H261474 1.050 9.333 12.299 -0.8655 1.4666 1.2430 1634TIP3 OH261475 10.227 8.952 0.252 0.6681 0.2417 -0.1159 1634TIP3 H161476 10.157 8.906 0.206 0.0136 -0.4880 1.5211 1634TIP3 H261477 10.293 8.968 0.185 0.5051 -2.2501 -1.0008 1635TIP3 OH261478 0.701 11.266 8.982 -0.1433 -0.1317 -0.8197 1635TIP3 H161479 0.720 11.293 8.893 0.6952 -0.6248 -0.8027 1635TIP3 H261480 0.785 11.238 9.017 -0.5242 -0.2699 0.0127 1636TIP3 OH261481 11.387 6.550 11.770 -0.2228 -0.6349 -0.3659 1636TIP3 H161482 11.354 6.566 11.858 -0.2776 -0.2914 -0.4468 1636TIP3 H261483 11.324 6.594 11.713 0.5288 0.3067 -0.5076 1637TIP3 OH261484 0.509 6.922 11.100 0.1833 0.1100 -0.5697 1637TIP3 H161485 0.495 7.015 11.116 3.2766 0.3335 1.7713 1637TIP3 H261486 0.454 6.878 11.165 0.3163 0.3884 -0.2659 1638TIP3 OH261487 9.688 4.398 12.023 0.3619 0.6269 -0.1485 1638TIP3 H161488 9.653 4.417 11.936 1.9221 -0.3061 -1.0392 1638TIP3 H261489 9.696 4.484 12.064 -0.1828 1.1148 -1.0211 1639TIP3 OH261490 5.540 5.104 12.282 -0.3770 0.1883 0.0608 1639TIP3 H161491 5.569 5.023 12.240 0.3349 0.8156 -0.6882 1639TIP3 H261492 5.506 5.158 12.210 -0.1606 0.8387 0.4337 1640TIP3 OH261493 5.190 1.750 4.380 -0.0977 0.1251 0.0713 1640TIP3 H161494 5.194 1.749 4.284 0.5870 1.6585 0.0514 1640TIP3 H261495 5.098 1.766 4.400 -0.3988 -1.0470 -0.2953 1641TIP3 OH261496 1.390 1.450 2.574 -0.6036 0.5088 -0.7381 1641TIP3 H161497 1.386 1.540 2.543 -0.8564 0.9540 0.5020 1641TIP3 H261498 1.380 1.458 2.669 2.0436 -0.5959 -0.2906 1642TIP3 OH261499 11.495 0.730 10.647 0.2538 -0.1289 0.0852 1642TIP3 H161500 11.417 0.732 10.702 0.4945 0.1364 0.4235 1642TIP3 H261501 11.525 0.639 10.649 -0.3808 -0.3620 -0.5326 1643TIP3 OH261502 11.829 4.156 2.902 -1.1250 0.0463 -0.4846 1643TIP3 H161503 11.835 4.126 2.811 -2.6821 -1.5546 -0.1280 1643TIP3 H261504 11.918 4.182 2.925 -0.3949 -0.9316 -2.0199 1644TIP3 OH261505 6.808 6.982 4.208 -0.3817 -0.6546 -0.1271 1644TIP3 H161506 6.840 6.954 4.294 0.0618 -0.3748 -0.1976 1644TIP3 H261507 6.716 7.007 4.224 -0.3801 -0.8534 0.2076 1645TIP3 OH261508 4.530 0.919 2.307 -0.2897 0.1665 -0.0985 1645TIP3 H161509 4.571 0.841 2.344 -2.7113 -0.4760 1.4423 1645TIP3 H261510 4.603 0.972 2.276 1.5163 -1.9989 0.2190 1646TIP3 OH261511 1.776 6.050 4.885 -0.6896 1.2206 -0.2947 1646TIP3 H161512 1.871 6.048 4.873 -0.6263 2.5387 -0.1557 1646TIP3 H261513 1.741 6.039 4.796 -0.3697 2.0381 -0.5340 1647TIP3 OH261514 1.028 11.807 3.450 0.4209 0.1392 -0.5840 1647TIP3 H161515 1.006 11.717 3.475 0.9394 0.3574 0.7474 1647TIP3 H261516 1.005 11.812 3.357 0.3270 -1.3492 -0.6740 1648TIP3 OH261517 7.149 11.148 1.299 0.0608 -0.9094 -0.5592 1648TIP3 H161518 7.076 11.169 1.241 0.3078 0.3338 -0.4589 1648TIP3 H261519 7.201 11.085 1.251 0.7248 0.7386 -2.1156 1649TIP3 OH261520 9.955 7.290 10.708 0.5019 -0.1865 -0.3792 1649TIP3 H161521 9.884 7.228 10.690 -0.2009 0.3073 0.5661 1649TIP3 H261522 9.917 7.376 10.688 0.4852 0.1665 1.0578 1650TIP3 OH261523 2.280 10.740 3.223 -0.4464 0.5051 -0.1526 1650TIP3 H161524 2.337 10.668 3.251 -0.2629 1.0743 1.0104 1650TIP3 H261525 2.283 10.803 3.296 -2.7763 0.4372 0.0707 1651TIP3 OH261526 11.176 6.383 1.532 -0.3460 0.8825 -0.3159 1651TIP3 H161527 11.242 6.450 1.551 1.6309 -0.9225 -0.4932 1651TIP3 H261528 11.177 6.375 1.437 -0.6608 0.7005 -0.3030 1652TIP3 OH261529 1.849 6.362 8.928 0.5020 0.2447 0.2022 1652TIP3 H161530 1.820 6.447 8.963 -1.2444 -0.2718 0.0963 1652TIP3 H261531 1.874 6.381 8.838 -0.0417 0.6271 0.1245 1653TIP3 OH261532 9.552 5.898 8.487 0.1021 0.6944 0.4313 1653TIP3 H161533 9.457 5.903 8.498 0.0459 0.8253 -0.0999 1653TIP3 H261534 9.565 5.888 8.393 0.4265 -3.4659 0.6949 1654TIP3 OH261535 11.733 6.932 1.507 -0.1423 -0.5768 -0.6579 1654TIP3 H161536 11.826 6.922 1.529 -0.1228 -0.9761 -0.9147 1654TIP3 H261537 11.731 6.935 1.411 -0.1872 1.4933 -0.6326 1655TIP3 OH261538 11.549 4.940 9.089 0.3835 -0.3598 -0.3333 1655TIP3 H161539 11.536 4.911 8.999 2.1892 0.9847 -1.0864 1655TIP3 H261540 11.612 4.877 9.126 0.7745 -0.0729 -0.5007 1656TIP3 OH261541 9.428 1.865 11.339 -0.4361 0.0216 0.0989 1656TIP3 H161542 9.509 1.851 11.290 -0.1855 -0.3252 0.5982 1656TIP3 H261543 9.360 1.827 11.284 -0.2676 0.3269 -0.3300 1657TIP3 OH261544 5.202 10.437 10.537 0.1044 -0.1417 0.0143 1657TIP3 H161545 5.202 10.446 10.441 1.7735 -2.2197 -0.2506 1657TIP3 H261546 5.130 10.377 10.555 0.1566 -0.2017 0.0180 1658TIP3 OH261547 2.513 5.263 9.563 0.6055 0.1934 -0.4210 1658TIP3 H161548 2.450 5.263 9.490 -0.0223 0.4084 0.1075 1658TIP3 H261549 2.489 5.341 9.614 0.4097 -0.4826 0.5438 1659TIP3 OH261550 8.184 3.326 2.596 0.0242 0.1925 0.0008 1659TIP3 H161551 8.230 3.269 2.659 2.0271 0.1772 -1.3678 1659TIP3 H261552 8.190 3.413 2.635 1.3823 0.2095 -0.1727 1660TIP3 OH261553 7.371 3.358 1.331 0.2061 0.3620 0.3274 1660TIP3 H161554 7.466 3.370 1.323 0.3009 0.4893 1.4275 1660TIP3 H261555 7.345 3.316 1.249 0.9718 1.7093 -0.6487 1661TIP3 OH261556 11.490 9.232 2.388 -0.3971 -0.6172 -0.2426 1661TIP3 H161557 11.511 9.326 2.382 1.9972 -0.9043 1.9607 1661TIP3 H261558 11.410 9.223 2.336 -0.0940 2.4152 -1.5099 1662TIP3 OH261559 9.270 8.957 3.023 -0.2602 0.2345 0.5704 1662TIP3 H161560 9.343 8.969 3.085 -0.9225 1.0469 1.2165 1662TIP3 H261561 9.313 8.939 2.939 0.6803 0.2202 1.0364 1663TIP3 OH261562 0.987 5.276 1.205 0.0089 -0.1333 -0.5281 1663TIP3 H161563 1.044 5.352 1.222 0.8348 -0.7827 -0.3201 1663TIP3 H261564 0.924 5.308 1.140 -1.0069 1.3532 1.0984 1664TIP3 OH261565 8.215 3.150 12.500 0.2259 0.0983 -0.3411 1664TIP3 H161566 8.259 3.221 12.547 1.7266 -1.1425 0.2219 1664TIP3 H261567 8.279 3.122 12.434 0.1868 -1.4766 0.2239 1665TIP3 OH261568 4.139 6.360 10.071 -0.0799 -0.0201 0.7940 1665TIP3 H161569 4.187 6.278 10.062 -1.1245 -0.8939 2.6184 1665TIP3 H261570 4.073 6.357 10.002 0.9236 0.1009 -0.2084 1666TIP3 OH261571 6.599 1.174 1.909 -0.6343 0.5081 -0.0305 1666TIP3 H161572 6.685 1.156 1.872 -0.9356 0.2600 -0.6155 1666TIP3 H261573 6.613 1.174 2.004 0.3535 2.1897 -0.1353 1667TIP3 OH261574 1.740 10.440 3.359 -0.3040 0.2829 0.0883 1667TIP3 H161575 1.704 10.469 3.275 -1.9791 -1.3171 0.2014 1667TIP3 H261576 1.813 10.500 3.375 -0.8346 1.5342 -1.7998 1668TIP3 OH261577 2.354 9.725 11.329 -0.0418 0.2644 0.5069 1668TIP3 H161578 2.411 9.701 11.402 0.9031 -0.4050 -0.4328 1668TIP3 H261579 2.411 9.774 11.269 -0.5304 -0.1318 -0.2943 1669TIP3 OH261580 11.831 9.880 10.061 0.0883 0.2937 -0.5772 1669TIP3 H161581 11.859 9.798 10.101 0.3801 0.1836 -1.0045 1669TIP3 H261582 11.736 9.878 10.067 0.1424 0.8670 1.2768 1670TIP3 OH261583 8.811 6.752 2.408 -0.1890 0.5345 -0.6528 1670TIP3 H161584 8.856 6.739 2.491 -0.6805 -1.8427 -0.6730 1670TIP3 H261585 8.780 6.664 2.384 -1.1051 1.3642 -2.7453 1671TIP3 OH261586 6.644 8.400 0.067 0.2262 0.2616 0.3500 1671TIP3 H161587 6.654 8.429 -0.024 0.9106 2.8964 1.1842 1671TIP3 H261588 6.599 8.472 0.110 -2.5473 -2.0216 1.6322 1672TIP3 OH261589 2.640 5.717 12.615 0.8082 0.0450 -0.0304 1672TIP3 H161590 2.693 5.688 12.542 1.2593 -0.5727 0.5341 1672TIP3 H261591 2.563 5.756 12.575 1.1536 -0.0939 -0.8344 1673TIP3 OH261592 10.742 1.323 12.936 0.0512 -0.1154 0.0741 1673TIP3 H161593 10.727 1.340 13.029 -0.2541 2.2153 -0.3469 1673TIP3 H261594 10.826 1.365 12.917 -0.3603 0.2871 -0.9068 1674TIP3 OH261595 11.671 2.865 11.806 0.3027 -0.0283 0.4616 1674TIP3 H161596 11.691 2.955 11.782 1.5475 -0.5504 -0.5812 1674TIP3 H261597 11.692 2.813 11.728 -0.3855 -1.2276 1.0312 1675TIP3 OH261598 7.661 2.924 8.905 0.6308 -0.7715 0.5705 1675TIP3 H161599 7.568 2.943 8.892 -0.0030 -2.6250 1.9048 1675TIP3 H261600 7.700 2.936 8.819 -0.9311 -0.3817 -0.1289 1676TIP3 OH261601 11.871 3.434 0.420 -0.4564 -0.0908 -0.3592 1676TIP3 H161602 11.778 3.415 0.410 -0.4593 -0.0028 -0.4964 1676TIP3 H261603 11.882 3.520 0.380 -0.4841 0.2865 0.4177 1677TIP3 OH261604 2.662 8.416 11.338 -0.3835 0.0426 0.7498 1677TIP3 H161605 2.684 8.392 11.248 1.6711 2.9420 0.3598 1677TIP3 H261606 2.603 8.490 11.330 1.1658 1.4463 1.6933 1678TIP3 OH261607 7.083 4.117 0.221 0.0724 0.2848 -0.1576 1678TIP3 H161608 7.112 4.206 0.238 1.2784 -0.1263 -0.0064 1678TIP3 H261609 7.143 4.062 0.271 -1.4397 -0.5782 0.8144 1679TIP3 OH261610 9.508 8.849 5.014 -0.3502 -0.0667 -0.1285 1679TIP3 H161611 9.507 8.945 5.011 1.2583 -0.0607 -1.5624 1679TIP3 H261612 9.421 8.826 5.048 -0.6638 1.8860 0.5468 1680TIP3 OH261613 6.609 3.883 5.263 0.3202 -0.1339 0.0790 1680TIP3 H161614 6.591 3.901 5.355 -1.8120 1.6730 -0.5937 1680TIP3 H261615 6.587 3.791 5.252 -0.4389 -0.1075 1.1786 1681TIP3 OH261616 7.285 11.816 5.057 -0.0487 0.1812 -0.1612 1681TIP3 H161617 7.214 11.780 5.005 0.6430 -0.9485 -0.3490 1681TIP3 H261618 7.349 11.745 5.063 0.0852 0.3999 1.8647 1682TIP3 OH261619 3.638 1.589 2.565 -0.0848 0.4516 0.1147 1682TIP3 H161620 3.581 1.547 2.501 -1.1032 0.4140 1.0234 1682TIP3 H261621 3.704 1.523 2.586 -0.8435 -0.1948 0.4861 1683TIP3 OH261622 7.592 1.184 8.235 -0.5871 0.7038 -0.0562 1683TIP3 H161623 7.601 1.116 8.302 -0.7880 0.1736 -0.5650 1683TIP3 H261624 7.678 1.188 8.193 -0.8715 0.0132 -0.7318 1684TIP3 OH261625 11.388 5.856 4.236 0.0310 -0.0360 0.5314 1684TIP3 H161626 11.468 5.828 4.193 0.8105 3.8296 -0.9255 1684TIP3 H261627 11.320 5.799 4.199 1.5814 -1.0880 -0.8605 1685TIP3 OH261628 6.137 7.841 1.925 -0.1153 0.2333 0.4276 1685TIP3 H161629 6.150 7.778 1.996 -1.9780 -0.4447 0.2267 1685TIP3 H261630 6.092 7.915 1.966 -3.5043 -1.2081 -0.3771 1686TIP3 OH261631 8.162 1.661 11.299 -0.1184 -0.4616 -0.1709 1686TIP3 H161632 8.117 1.602 11.238 0.0400 -0.3410 -0.4072 1686TIP3 H261633 8.176 1.608 11.378 -1.3301 -0.2782 0.1933 1687TIP3 OH261634 6.003 10.138 3.662 -0.3093 -0.2252 -0.0153 1687TIP3 H161635 6.068 10.147 3.732 1.0429 1.3168 -1.3950 1687TIP3 H261636 6.026 10.056 3.618 1.2559 0.6834 -0.9706 1688TIP3 OH261637 7.157 6.424 12.944 0.7097 0.3199 0.4548 1688TIP3 H161638 7.198 6.467 12.869 0.1390 -0.9588 -0.6270 1688TIP3 H261639 7.229 6.411 13.006 1.2564 1.0743 0.0039 1689TIP3 OH261640 1.961 11.120 0.587 0.1790 0.0631 0.2591 1689TIP3 H161641 1.991 11.206 0.616 -0.5404 -0.2261 1.9866 1689TIP3 H261642 1.875 11.138 0.548 -0.9518 -0.0504 2.5003 1690TIP3 OH261643 9.292 6.395 0.672 -0.3599 0.3951 0.0778 1690TIP3 H161644 9.328 6.357 0.591 -0.2207 1.5060 -0.3936 1690TIP3 H261645 9.201 6.364 0.674 0.1385 -1.1498 0.4689 1691TIP3 OH261646 0.228 7.580 1.640 0.1453 0.0786 0.5262 1691TIP3 H161647 0.205 7.577 1.733 -1.2315 -1.9794 0.1709 1691TIP3 H261648 0.321 7.602 1.639 -0.0336 1.0809 2.3381 1692TIP3 OH261649 3.640 6.424 2.367 -0.0647 -0.3557 -0.0625 1692TIP3 H161650 3.694 6.346 2.372 0.2220 -0.2590 -1.3492 1692TIP3 H261651 3.698 6.495 2.395 -0.4359 -0.6187 1.4769 1693TIP3 OH261652 3.948 5.394 10.756 0.1435 0.1669 -0.7563 1693TIP3 H161653 3.948 5.437 10.670 -1.1024 0.6435 -0.5407 1693TIP3 H261654 3.913 5.460 10.815 -0.6088 -0.7245 -0.1859 1694TIP3 OH261655 0.255 9.202 9.522 0.2338 -0.3252 -0.3510 1694TIP3 H161656 0.318 9.163 9.461 2.6465 0.0446 1.7334 1694TIP3 H261657 0.211 9.126 9.563 -0.6034 -0.5882 -1.6843 1695TIP3 OH261658 8.469 9.156 0.699 0.6877 -0.5502 0.5161 1695TIP3 H161659 8.473 9.072 0.654 1.9299 -0.2333 -0.0035 1695TIP3 H261660 8.485 9.222 0.631 1.2278 0.0092 1.1559 1696TIP3 OH261661 10.372 8.545 1.244 -0.1737 -0.6843 0.3157 1696TIP3 H161662 10.415 8.532 1.160 -0.9451 -1.8356 0.0671 1696TIP3 H261663 10.292 8.492 1.238 -0.6780 -0.0855 1.4453 1697TIP3 OH261664 2.827 9.505 10.895 0.1214 -0.1430 0.3202 1697TIP3 H161665 2.854 9.546 10.813 -0.6478 -1.5252 -0.6535 1697TIP3 H261666 2.862 9.417 10.891 -1.2283 -0.7271 0.7705 1698TIP3 OH261667 8.828 10.374 3.348 -0.0117 0.3602 0.5234 1698TIP3 H161668 8.783 10.439 3.401 -1.0825 -0.0741 0.1757 1698TIP3 H261669 8.884 10.327 3.409 -2.4915 -1.2893 1.6918 1699TIP3 OH261670 2.598 8.109 10.114 0.0872 -0.5682 0.6882 1699TIP3 H161671 2.598 8.020 10.077 0.8755 -1.0682 1.8613 1699TIP3 H261672 2.553 8.162 10.047 3.9243 -0.8239 -2.4440 1700TIP3 OH261673 2.883 1.301 11.920 0.0960 0.0849 -0.1428 1700TIP3 H161674 2.933 1.374 11.884 -0.8171 -0.1129 -1.9079 1700TIP3 H261675 2.804 1.341 11.956 -1.5079 -0.1413 -3.1347 1701TIP3 OH261676 8.614 1.581 9.113 0.1039 -0.5553 0.3743 1701TIP3 H161677 8.655 1.648 9.058 0.8228 -0.3569 1.1302 1701TIP3 H261678 8.678 1.511 9.117 -0.9664 -1.6787 -1.0695 1702TIP3 OH261679 8.286 6.021 0.006 0.0245 -0.1876 0.2835 1702TIP3 H161680 8.380 6.019 -0.014 -0.0550 -0.7638 -0.0550 1702TIP3 H261681 8.280 5.984 0.094 0.3778 2.3776 1.4858 1703TIP3 OH261682 1.716 2.145 9.912 0.2190 -0.5063 0.4956 1703TIP3 H161683 1.687 2.142 9.821 -1.9716 1.1113 1.0357 1703TIP3 H261684 1.780 2.217 9.915 1.8778 -1.9102 -0.0990 1704TIP3 OH261685 9.528 6.711 9.382 0.0476 0.3436 -0.0543 1704TIP3 H161686 9.502 6.734 9.471 0.3385 0.4931 -0.0082 1704TIP3 H261687 9.616 6.748 9.372 0.6346 -0.9690 0.1011 1705TIP3 OH261688 7.497 11.639 10.514 -0.2883 -0.4783 -0.2730 1705TIP3 H161689 7.581 11.672 10.483 0.4740 -0.5259 1.5835 1705TIP3 H261690 7.469 11.704 10.579 -2.3001 0.1552 -1.6738 1706TIP3 OH261691 2.419 3.235 8.595 0.7211 0.1082 -0.1025 1706TIP3 H161692 2.506 3.197 8.608 0.7040 0.4698 1.1990 1706TIP3 H261693 2.402 3.225 8.501 1.8427 -0.6462 -0.2410 1707TIP3 OH261694 4.440 6.603 12.866 -0.0238 -0.1496 0.1546 1707TIP3 H161695 4.474 6.624 12.780 -0.4205 -0.4441 -0.0796 1707TIP3 H261696 4.509 6.552 12.908 -1.0830 -3.0244 -1.2766 1708TIP3 OH261697 7.935 7.498 1.638 0.4110 -0.2871 -0.1223 1708TIP3 H161698 7.882 7.446 1.698 -0.4441 -0.3296 -0.8976 1708TIP3 H261699 8.025 7.467 1.652 -0.1144 -2.2102 -0.8254 1709TIP3 OH261700 6.415 2.572 1.101 -0.7230 0.5077 -0.5670 1709TIP3 H161701 6.379 2.501 1.154 0.8950 -0.0700 -0.1947 1709TIP3 H261702 6.476 2.617 1.160 -0.1054 0.8597 -1.4570 1710TIP3 OH261703 11.443 3.729 0.495 0.3783 -0.0497 -0.2849 1710TIP3 H161704 11.526 3.770 0.471 -0.5934 3.0721 1.0998 1710TIP3 H261705 11.383 3.752 0.424 -0.2532 1.3272 0.6488 1711TIP3 OH261706 2.061 0.128 10.397 0.3723 -0.0516 -0.1325 1711TIP3 H161707 2.150 0.110 10.426 -0.1573 0.1233 1.7433 1711TIP3 H261708 2.005 0.098 10.469 -0.8909 2.7639 0.2243 1712TIP3 OH261709 11.788 9.289 1.401 -0.7286 -0.3232 0.0819 1712TIP3 H161710 11.859 9.290 1.466 -1.5537 0.8289 0.9999 1712TIP3 H261711 11.716 9.337 1.442 -1.2250 0.6184 -1.7762 1713TIP3 OH261712 8.919 3.667 11.958 0.3372 -0.3803 -0.6696 1713TIP3 H161713 8.896 3.575 11.957 0.5059 -0.6647 3.4964 1713TIP3 H261714 8.838 3.713 11.937 -0.3217 -1.4776 -0.5693 1714TIP3 OH261715 1.221 8.107 3.032 -0.3486 0.0255 0.5529 1714TIP3 H161716 1.267 8.154 3.103 0.8563 -0.3118 0.0310 1714TIP3 H261717 1.238 8.161 2.955 2.5174 -2.0089 -0.4141 1715TIP3 OH261718 11.092 6.868 4.620 -0.2418 0.6228 -0.5236 1715TIP3 H161719 11.022 6.809 4.650 -2.8549 2.1507 -3.1275 1715TIP3 H261720 11.080 6.948 4.671 1.9298 -0.1801 1.4491 1716TIP3 OH261721 2.507 7.506 12.922 -0.7657 0.0137 0.5296 1716TIP3 H161722 2.477 7.498 13.013 -0.3737 -0.1389 0.6443 1716TIP3 H261723 2.499 7.418 12.886 -2.0483 0.2993 0.0590 1717TIP3 OH261724 4.670 11.017 1.452 -0.2468 -0.2052 -0.2491 1717TIP3 H161725 4.596 11.042 1.396 0.8560 0.6654 -1.3720 1717TIP3 H261726 4.629 10.991 1.535 -1.7133 2.6341 0.0628 1718TIP3 OH261727 6.322 5.368 0.957 0.1416 0.0216 -0.4349 1718TIP3 H161728 6.306 5.323 0.875 -0.2842 0.5718 -0.6661 1718TIP3 H261729 6.285 5.311 1.024 -0.0724 -0.1326 -0.6852 1719TIP3 OH261730 10.392 11.442 3.018 0.5916 0.6265 -0.3922 1719TIP3 H161731 10.405 11.455 2.924 0.9207 -1.9500 -0.7822 1719TIP3 H261732 10.309 11.396 3.025 0.0144 1.7506 0.7261 1720TIP3 OH261733 11.163 0.828 10.954 0.5048 -0.1954 0.8044 1720TIP3 H161734 11.184 0.905 10.901 -0.8194 -0.5399 -0.2913 1720TIP3 H261735 11.233 0.823 11.018 1.3898 1.0860 -0.0154 1721TIP3 OH261736 5.146 10.774 0.388 -0.2467 -0.6342 -0.6154 1721TIP3 H161737 5.057 10.786 0.354 0.3539 0.9072 -1.7542 1721TIP3 H261738 5.199 10.752 0.311 0.5044 -0.7526 -0.0804 1722TIP3 OH261739 3.727 3.751 12.953 -0.1771 -0.1401 0.0979 1722TIP3 H161740 3.674 3.797 13.019 -1.8734 0.4769 -1.5887 1722TIP3 H261741 3.683 3.667 12.941 -0.0799 -0.1184 -0.4497 1723TIP3 OH261742 5.242 10.083 1.572 -0.5677 -0.0674 0.3246 1723TIP3 H161743 5.234 9.999 1.615 1.7962 -0.9052 -0.6834 1723TIP3 H261744 5.216 10.067 1.481 -0.5465 0.3859 0.2320 1724TIP3 OH261745 1.792 11.068 13.032 -0.1396 0.4294 -0.2853 1724TIP3 H161746 1.756 10.994 12.984 0.4242 -0.4215 0.5700 1724TIP3 H261747 1.734 11.141 13.012 -1.2558 -0.4702 -0.3919 1725TIP3 OH261748 10.891 6.180 10.132 0.7102 0.4530 0.2561 1725TIP3 H161749 10.918 6.138 10.051 0.1964 1.4832 -0.4686 1725TIP3 H261750 10.884 6.108 10.195 1.9045 -0.2532 -0.3850 1726TIP3 OH261751 4.911 11.355 10.860 -0.3289 -0.1211 -0.6751 1726TIP3 H161752 4.848 11.419 10.892 0.2655 0.6205 -0.9531 1726TIP3 H261753 4.909 11.285 10.925 0.5452 1.1583 0.8195 1727TIP3 OH261754 6.535 7.233 -0.023 -0.2780 -0.0738 0.3674 1727TIP3 H161755 6.493 7.150 -0.046 -0.8604 0.2451 0.2818 1727TIP3 H261756 6.539 7.231 0.073 -0.7625 0.0331 0.3888 1728TIP3 OH261757 6.343 2.621 12.159 0.3960 -0.3734 0.1144 1728TIP3 H161758 6.289 2.562 12.106 0.6101 -0.5312 0.0703 1728TIP3 H261759 6.342 2.704 12.112 0.1027 -0.3446 0.1692 1729TIP3 OH261760 8.450 4.308 1.884 -0.0190 0.0351 0.6602 1729TIP3 H161761 8.535 4.329 1.922 0.5787 0.1020 -0.6568 1729TIP3 H261762 8.387 4.336 1.950 0.9825 -1.2803 2.2593 1730TIP3 OH261763 0.408 8.044 11.180 -0.2307 0.3806 -0.2886 1730TIP3 H161764 0.492 8.086 11.165 0.4779 0.0409 2.3380 1730TIP3 H261765 0.360 8.105 11.236 -0.1717 -1.0985 1.4598 1731TIP3 OH261766 10.244 2.291 10.191 -0.5002 -0.5100 0.0968 1731TIP3 H161767 10.163 2.342 10.186 -0.4708 -0.2043 2.1800 1731TIP3 H261768 10.220 2.205 10.156 -1.6874 -0.3891 0.5757 1732TIP3 OH261769 11.841 9.544 4.354 -0.1137 0.1224 0.1139 1732TIP3 H161770 11.873 9.615 4.409 0.1807 0.2692 -0.2398 1732TIP3 H261771 11.751 9.529 4.383 -1.1529 2.5054 -1.6019 1733TIP3 OH261772 1.827 9.457 11.788 -0.1232 0.8294 -0.8566 1733TIP3 H161773 1.778 9.464 11.706 0.1426 -0.2888 -1.1178 1733TIP3 H261774 1.916 9.484 11.764 -0.2613 1.4116 -0.7205 1734TIP3 OH261775 11.908 11.586 11.744 -0.7639 -0.1818 -0.3196 1734TIP3 H161776 11.851 11.658 11.717 -0.9884 0.1051 0.8694 1734TIP3 H261777 11.915 11.530 11.666 0.4984 1.7900 -1.7061 1735TIP3 OH261778 10.997 10.027 1.035 -0.5952 -0.2952 0.1072 1735TIP3 H161779 10.927 10.091 1.042 -2.0047 -1.6755 -0.7368 1735TIP3 H261780 10.993 9.997 0.944 0.7230 -0.8220 0.1981 1736TIP3 OH261781 1.937 1.823 9.548 0.1537 0.1599 0.2452 1736TIP3 H161782 1.927 1.730 9.529 0.3122 0.7333 -3.4509 1736TIP3 H261783 1.859 1.864 9.511 0.7903 1.6085 0.4163 1737TIP3 OH261784 2.090 8.513 0.232 0.0468 -0.5483 -0.0962 1737TIP3 H161785 2.181 8.521 0.261 0.5394 1.4593 -1.8976 1737TIP3 H261786 2.097 8.475 0.144 -0.8321 -0.3525 -0.2546 1738TIP3 OH261787 8.892 1.391 9.655 0.5835 -0.2349 0.5174 1738TIP3 H161788 8.835 1.405 9.731 0.4684 -1.4460 0.6733 1738TIP3 H261789 8.960 1.458 9.663 -0.9034 1.3855 0.2228 1739TIP3 OH261790 5.052 4.953 0.898 0.0972 -0.0677 -0.1558 1739TIP3 H161791 5.080 4.919 0.813 0.4121 0.5938 -0.3267 1739TIP3 H261792 5.078 4.886 0.961 -0.1837 -0.5855 -0.5860 1740TIP3 OH261793 3.252 6.447 4.044 -0.3799 0.2394 0.2117 1740TIP3 H161794 3.240 6.355 4.067 4.8537 0.2375 5.1148 1740TIP3 H261795 3.194 6.494 4.105 -0.2355 0.1793 0.3962 1741TIP3 OH261796 1.817 10.675 8.205 0.0834 -0.7480 0.2022 1741TIP3 H161797 1.769 10.598 8.177 0.2499 -0.8715 0.2548 1741TIP3 H261798 1.752 10.728 8.252 -0.1836 -0.5621 -0.3633 1742TIP3 OH261799 5.236 3.875 1.980 -0.1376 0.2976 0.5691 1742TIP3 H161800 5.248 3.911 1.892 -0.7952 -1.4302 -0.2726 1742TIP3 H261801 5.176 3.801 1.968 0.9981 -0.9796 2.1970 1743TIP3 OH261802 4.018 10.227 10.790 0.4377 -0.1165 -0.3469 1743TIP3 H161803 3.984 10.288 10.724 -1.2527 -1.0818 -0.4458 1743TIP3 H261804 4.034 10.146 10.741 0.9760 -0.2873 0.1003 1744TIP3 OH261805 4.819 8.216 1.614 -0.5645 -0.0983 0.3388 1744TIP3 H161806 4.876 8.291 1.601 0.0551 -0.4866 0.7797 1744TIP3 H261807 4.846 8.179 1.697 -1.4389 -0.3163 0.5417 1745TIP3 OH261808 9.313 8.530 10.001 -0.0501 0.2190 -0.2139 1745TIP3 H161809 9.253 8.471 10.047 0.3251 -0.7873 -1.0023 1745TIP3 H261810 9.368 8.566 10.070 -0.2396 -0.4024 0.2702 1746TIP3 OH261811 3.449 5.459 3.195 -0.6629 -0.1314 0.2737 1746TIP3 H161812 3.456 5.540 3.245 -4.1566 -0.4292 1.5316 1746TIP3 H261813 3.425 5.488 3.107 1.9691 0.2457 -0.4030 1747TIP3 OH261814 8.647 10.932 12.101 -0.2932 -0.3045 0.6246 1747TIP3 H161815 8.736 10.904 12.077 0.5818 1.9998 0.8724 1747TIP3 H261816 8.593 10.905 12.027 1.0173 0.0835 -0.5372 1748TIP3 OH261817 5.826 8.940 3.611 -0.2468 -0.0740 -0.0350 1748TIP3 H161818 5.783 8.915 3.693 1.7294 -0.2961 0.9735 1748TIP3 H261819 5.855 8.858 3.573 -0.4581 0.0998 -0.5775 1749TIP3 OH261820 6.550 10.618 0.746 -0.5172 0.2262 0.1679 1749TIP3 H161821 6.504 10.608 0.662 -0.3485 -1.2354 0.2190 1749TIP3 H261822 6.629 10.667 0.724 -1.0714 0.9454 -0.2905 1750TIP3 OH261823 10.650 3.604 9.402 0.1498 -0.8006 -0.1733 1750TIP3 H161824 10.614 3.575 9.485 0.6119 -2.1858 -0.4310 1750TIP3 H261825 10.664 3.524 9.352 1.7447 -0.1718 -0.8232 1751TIP3 OH261826 11.143 8.988 4.996 0.0631 0.5611 0.1926 1751TIP3 H161827 11.141 9.078 4.963 1.8302 0.1742 -1.1300 1751TIP3 H261828 11.092 8.938 4.933 2.6971 -0.0280 -1.6203 1752TIP3 OH261829 8.429 7.606 12.264 0.1247 0.1052 0.0718 1752TIP3 H161830 8.387 7.538 12.316 -0.0140 0.4627 0.4412 1752TIP3 H261831 8.425 7.575 12.174 1.2990 -1.0270 0.3730 1753TIP3 OH261832 1.839 7.471 12.409 -0.4912 -0.1630 -0.0780 1753TIP3 H161833 1.836 7.468 12.314 1.5582 -0.9818 -0.1668 1753TIP3 H261834 1.910 7.531 12.429 -3.0150 2.7082 1.0751 1754TIP3 OH261835 10.049 8.481 -0.015 0.0240 0.7367 0.0767 1754TIP3 H161836 10.002 8.471 0.068 -1.3262 1.3123 -0.5955 1754TIP3 H261837 10.141 8.479 0.010 -0.3230 -0.6491 1.4081 1755TIP3 OH261838 11.756 6.973 8.435 -0.3241 -0.2117 -0.0722 1755TIP3 H161839 11.759 6.986 8.340 -0.3947 1.1419 0.0903 1755TIP3 H261840 11.822 6.905 8.451 -0.3368 -0.4912 -1.0860 1756TIP3 OH261841 11.290 8.489 3.110 -0.5934 0.3062 -0.3620 1756TIP3 H161842 11.364 8.431 3.129 -0.6090 0.6688 0.9387 1756TIP3 H261843 11.212 8.436 3.130 -0.6839 0.1112 -1.1845 1757TIP3 OH261844 3.537 4.549 10.893 0.4841 0.1155 -0.1534 1757TIP3 H161845 3.524 4.607 10.818 2.0474 0.5517 -0.1336 1757TIP3 H261846 3.470 4.574 10.956 1.0078 1.7883 -0.2269 1758TIP3 OH261847 6.370 6.031 12.826 0.2072 0.5778 0.1127 1758TIP3 H161848 6.409 5.992 12.904 1.0537 0.5774 -0.2984 1758TIP3 H261849 6.315 6.102 12.859 0.5771 0.5944 0.7057 1759TIP3 OH261850 11.815 9.685 0.499 0.1709 0.5003 -0.1549 1759TIP3 H161851 11.730 9.668 0.459 -0.5966 -0.1567 1.6057 1759TIP3 H261852 11.878 9.679 0.427 -0.7407 -3.7155 -0.8666 1760TIP3 OH261853 10.291 2.125 0.018 -0.5320 -0.0080 0.4246 1760TIP3 H161854 10.306 2.212 0.055 -0.9341 1.1378 -1.9630 1760TIP3 H261855 10.198 2.108 0.034 -0.8466 0.7414 -0.5165 1761TIP3 OH261856 10.666 5.315 4.026 -0.5493 -0.2083 -0.4719 1761TIP3 H161857 10.719 5.253 3.977 -0.2487 0.7607 -1.4068 1761TIP3 H261858 10.621 5.262 4.092 1.1335 -1.1259 -0.0225 1762TIP3 OH261859 1.592 2.837 10.087 0.3469 -0.4740 -0.4873 1762TIP3 H161860 1.558 2.787 10.013 1.7713 -0.4660 -1.1690 1762TIP3 H261861 1.552 2.923 10.079 -0.4160 -0.8226 -0.5561 1763TIP3 OH261862 1.260 2.384 2.164 0.1646 -0.1471 -0.3219 1763TIP3 H161863 1.322 2.457 2.166 0.3248 -0.2754 -0.7532 1763TIP3 H261864 1.298 2.319 2.223 0.8098 -0.5280 -1.1459 1764TIP3 OH261865 7.173 1.027 11.405 -0.1621 0.0517 0.3916 1764TIP3 H161866 7.097 0.969 11.396 -2.2995 2.8167 -1.3588 1764TIP3 H261867 7.137 1.115 11.389 3.0576 1.7702 1.7464 1765TIP3 OH261868 4.493 10.643 11.674 -0.1995 0.3902 -0.5624 1765TIP3 H161869 4.502 10.597 11.756 -1.6969 0.4222 -0.3433 1765TIP3 H261870 4.533 10.729 11.689 1.8842 -0.5146 -0.7296 1766TIP3 OH261871 5.413 8.624 3.574 -0.0195 -0.1283 -0.4435 1766TIP3 H161872 5.350 8.684 3.613 1.4485 1.6847 -0.7119 1766TIP3 H261873 5.434 8.562 3.644 1.3672 2.0794 1.2389 1767TIP3 OH261874 0.428 5.010 8.719 -0.1133 -0.1986 -0.1016 1767TIP3 H161875 0.432 5.106 8.726 1.0314 -0.1522 -1.1289 1767TIP3 H261876 0.336 4.989 8.734 -0.5053 1.1154 -0.5205 1768TIP3 OH261877 1.000 9.091 1.354 -0.4177 -0.3213 0.0355 1768TIP3 H161878 1.008 9.127 1.266 -0.0526 0.6880 0.4602 1768TIP3 H261879 0.935 9.147 1.397 -0.9573 -1.1074 0.2633 1769TIP3 OH261880 0.047 1.708 12.463 -0.2008 0.7769 -0.4834 1769TIP3 H161881 0.047 1.703 12.559 -0.5446 0.3760 -0.5074 1769TIP3 H261882 0.020 1.622 12.434 0.0970 0.8380 -0.9516 1770TIP3 OH261883 0.927 10.785 11.399 0.0919 0.0415 -0.3860 1770TIP3 H161884 0.988 10.784 11.473 -0.0252 -0.9106 -0.2841 1770TIP3 H261885 0.869 10.710 11.414 -1.7663 1.5038 0.0447 1771TIP3 OH261886 9.573 4.847 2.223 0.4902 0.3188 0.1869 1771TIP3 H161887 9.627 4.912 2.268 0.9877 0.5978 -0.7717 1771TIP3 H261888 9.552 4.887 2.138 1.7203 -1.1579 -0.8946 1772TIP3 OH261889 3.708 11.464 10.287 0.0622 0.3622 -0.1616 1772TIP3 H161890 3.714 11.388 10.344 -1.6000 0.9131 0.8164 1772TIP3 H261891 3.796 11.503 10.289 0.6664 -0.9683 0.0892 1773TIP3 OH261892 4.713 8.663 1.693 -0.1462 0.0399 -0.3431 1773TIP3 H161893 4.647 8.732 1.690 0.6124 0.7511 -2.2638 1773TIP3 H261894 4.676 8.593 1.640 -0.0482 -0.2368 -0.0497 1774TIP3 OH261895 1.472 3.929 10.375 0.2527 0.2373 -0.4237 1774TIP3 H161896 1.410 4.002 10.377 -0.2933 -0.2003 -1.0986 1774TIP3 H261897 1.461 3.885 10.459 0.2497 0.6501 -0.2066 1775TIP3 OH261898 4.512 2.547 9.525 0.0898 0.3256 -0.4018 1775TIP3 H161899 4.466 2.595 9.456 -0.6301 -0.1264 -0.2476 1775TIP3 H261900 4.595 2.594 9.535 -1.1068 2.4051 0.6692 1776TIP3 OH261901 7.836 9.825 12.142 -0.2179 0.1896 0.7933 1776TIP3 H161902 7.813 9.767 12.215 -1.8095 1.5290 1.4228 1776TIP3 H261903 7.805 9.779 12.064 -0.9444 -0.0937 1.2323 1777TIP3 OH261904 6.298 3.552 9.923 0.8167 0.1294 0.2481 1777TIP3 H161905 6.372 3.565 9.863 0.7687 -0.0397 0.1514 1777TIP3 H261906 6.221 3.552 9.866 0.8995 -1.7564 0.0833 1778TIP3 OH261907 8.694 8.269 1.502 -0.2278 -0.3180 0.0260 1778TIP3 H161908 8.679 8.180 1.468 2.2689 -0.8024 -0.0169 1778TIP3 H261909 8.737 8.315 1.430 -0.1304 0.4548 0.5743 1779TIP3 OH261910 10.585 4.520 4.252 0.1116 -0.4081 0.0495 1779TIP3 H161911 10.504 4.548 4.294 0.9469 1.2891 0.6499 1779TIP3 H261912 10.649 4.516 4.323 1.2348 1.2242 -0.7988 1780TIP3 OH261913 8.411 3.040 9.548 0.3769 0.4299 -0.1533 1780TIP3 H161914 8.317 3.028 9.564 0.3039 2.9277 2.0465 1780TIP3 H261915 8.442 2.953 9.521 -2.3826 -0.6944 -0.0289 1781TIP3 OH261916 4.905 11.410 10.559 -0.2353 -0.2427 -0.3202 1781TIP3 H161917 4.991 11.416 10.516 0.2098 0.4513 0.6146 1781TIP3 H261918 4.924 11.374 10.646 -0.2657 3.4304 1.3939 1782TIP3 OH261919 1.082 3.533 10.244 0.4828 0.1019 -0.3268 1782TIP3 H161920 1.176 3.537 10.225 0.8348 -0.5325 1.1779 1782TIP3 H261921 1.077 3.517 10.338 -1.0948 -1.9280 -0.6806 1783TIP3 OH261922 0.981 10.130 9.264 0.6891 0.1832 0.2716 1783TIP3 H161923 0.917 10.201 9.270 1.1634 0.6830 -0.4144 1783TIP3 H261924 0.942 10.068 9.202 -0.2573 -0.7454 1.7526 1784TIP3 OH261925 0.672 5.505 10.487 0.3261 -0.5611 0.3578 1784TIP3 H161926 0.576 5.508 10.492 0.2633 0.3540 -0.9695 1784TIP3 H261927 0.691 5.506 10.394 1.6771 1.2859 0.5998 1785TIP3 OH261928 11.040 11.234 9.925 -0.1752 0.0103 0.0569 1785TIP3 H161929 10.946 11.229 9.946 0.0588 0.5707 1.3627 1785TIP3 H261930 11.065 11.144 9.905 -0.6036 -0.4996 1.6304 1786TIP3 OH261931 11.090 5.369 0.952 0.4312 -0.9304 0.6755 1786TIP3 H161932 11.029 5.369 0.878 -2.3202 -1.3117 2.7739 1786TIP3 H261933 11.167 5.416 0.920 -1.8796 1.7209 -1.5042 1787TIP3 OH261934 0.651 3.037 12.278 -0.0765 0.2219 0.2969 1787TIP3 H161935 0.709 2.988 12.337 -2.6748 -1.1111 1.9304 1787TIP3 H261936 0.595 2.970 12.239 -0.9053 1.5107 -0.7921 1788TIP3 OH261937 2.789 1.038 9.882 0.1045 -0.0747 -0.0323 1788TIP3 H161938 2.743 0.989 9.813 1.4937 -2.2466 0.4847 1788TIP3 H261939 2.870 1.068 9.841 -1.0130 2.5013 -0.5303 1789TIP3 OH261940 3.445 10.444 0.156 -0.4605 0.5279 -0.0024 1789TIP3 H161941 3.364 10.401 0.129 -0.5218 0.2332 0.6329 1789TIP3 H261942 3.513 10.401 0.105 -0.4891 -0.5277 0.8202 1790TIP3 OH261943 5.090 7.049 9.944 0.3383 0.6331 -0.4087 1790TIP3 H161944 5.094 7.144 9.954 -0.0798 0.8488 -2.0079 1790TIP3 H261945 5.024 7.035 9.876 2.0126 -0.6654 -1.8558 1791TIP3 OH261946 4.880 2.838 12.667 0.1241 0.2272 0.1697 1791TIP3 H161947 4.800 2.882 12.697 1.0497 1.0231 1.6303 1791TIP3 H261948 4.884 2.856 12.573 -0.6864 1.3899 0.3379 1792TIP3 OH261949 8.852 9.278 11.103 -0.1554 0.2238 -0.0655 1792TIP3 H161950 8.800 9.261 11.025 1.2206 -0.4376 -0.8877 1792TIP3 H261951 8.847 9.373 11.115 -2.8854 0.0239 0.9081 1793TIP3 OH261952 1.255 1.206 1.171 0.4589 -0.1501 -0.9135 1793TIP3 H161953 1.294 1.174 1.089 2.0977 0.6578 -0.4716 1793TIP3 H261954 1.303 1.285 1.192 -1.4683 0.9312 -0.3308 1794TIP3 OH261955 10.838 10.562 3.809 0.1493 0.2159 -0.6674 1794TIP3 H161956 10.787 10.485 3.784 -0.2490 1.0618 -2.6259 1794TIP3 H261957 10.799 10.591 3.891 -0.3540 -1.0579 -0.4358 1795TIP3 OH261958 8.418 6.501 0.879 0.4434 -0.0226 -0.0824 1795TIP3 H161959 8.474 6.423 0.876 0.1124 -0.3970 2.0174 1795TIP3 H261960 8.392 6.508 0.970 -1.4100 1.2526 -0.6541 1796TIP3 OH261961 4.130 9.894 2.032 -0.0932 -0.6257 0.4946 1796TIP3 H161962 4.061 9.875 2.095 0.9410 -1.6339 1.3808 1796TIP3 H261963 4.210 9.863 2.075 0.5725 -1.9505 -1.5878 1797TIP3 OH261964 5.832 10.921 12.718 -0.2466 -0.0221 -0.1733 1797TIP3 H161965 5.796 11.002 12.753 1.6516 0.9419 -0.3420 1797TIP3 H261966 5.917 10.946 12.682 -0.0403 -1.9076 -1.1127 1798TIP3 OH261967 0.968 6.948 8.822 0.2625 -0.0054 0.0577 1798TIP3 H161968 0.883 6.934 8.864 0.9851 -2.2897 0.9005 1798TIP3 H261969 0.947 6.977 8.733 -1.4215 -0.6891 0.1997 1799TIP3 OH261970 1.602 8.074 10.542 -0.2672 -0.1400 0.3574 1799TIP3 H161971 1.691 8.106 10.553 0.0803 -0.5630 -1.0767 1799TIP3 H261972 1.556 8.146 10.498 0.1704 -1.0405 -1.6552 1800TIP3 OH261973 3.538 7.828 12.900 -0.0255 -0.0868 -0.6335 1800TIP3 H161974 3.487 7.779 12.963 2.0666 0.6331 1.7955 1800TIP3 H261975 3.580 7.762 12.846 -1.5555 -0.7305 -1.0816 1801TIP3 OH261976 8.897 11.628 4.490 -0.3428 -0.3108 -0.5313 1801TIP3 H161977 8.814 11.673 4.477 -0.1136 -0.1469 -1.5407 1801TIP3 H261978 8.888 11.545 4.443 0.3574 0.0851 -1.3907 1802TIP3 OH261979 0.417 6.717 0.536 0.5031 -0.4250 0.3953 1802TIP3 H161980 0.484 6.648 0.532 0.1089 -0.9701 2.4618 1802TIP3 H261981 0.342 6.675 0.578 0.2044 1.2157 1.5860 1803TIP3 OH261982 0.049 8.427 1.898 0.2734 -0.1244 0.4174 1803TIP3 H161983 0.031 8.503 1.953 -0.9816 -1.7384 2.4106 1803TIP3 H261984 0.099 8.461 1.824 0.0733 2.5370 1.4155 1804TIP3 OH261985 11.363 3.608 0.722 0.1237 0.3189 -0.6498 1804TIP3 H161986 11.387 3.670 0.790 -0.3933 -1.1270 0.9367 1804TIP3 H261987 11.392 3.648 0.640 -1.0816 3.0489 0.1760 1805TIP3 OH261988 0.429 3.424 11.013 0.0361 -0.1081 0.1445 1805TIP3 H161989 0.469 3.456 11.095 -0.1745 0.0409 0.1915 1805TIP3 H261990 0.440 3.496 10.952 -0.2296 -0.0335 0.1816 1806TIP3 OH261991 9.671 4.843 10.418 -0.3439 -0.3577 -0.2289 1806TIP3 H161992 9.693 4.881 10.502 -3.8435 2.3642 -0.3208 1806TIP3 H261993 9.605 4.776 10.438 -0.7282 -0.1420 -0.7438 1807TIP3 OH261994 10.762 7.435 12.145 0.5057 -0.3151 0.1545 1807TIP3 H161995 10.761 7.359 12.086 -0.9305 1.0020 -1.6293 1807TIP3 H261996 10.673 7.440 12.179 0.7006 0.3248 0.5832 1808TIP3 OH261997 5.326 11.074 8.382 0.0155 0.2717 0.8990 1808TIP3 H161998 5.290 11.159 8.360 3.2884 1.4583 -0.4720 1808TIP3 H261999 5.296 11.016 8.311 -0.4968 0.7780 0.6932 1809TIP3 OH262000 5.435 5.971 1.696 0.1043 0.4560 -0.1424 1809TIP3 H162001 5.487 6.038 1.652 -0.5440 0.6302 -0.6532 1809TIP3 H262002 5.354 5.967 1.646 -0.2128 -0.0964 0.4077 1810TIP3 OH262003 4.989 2.242 11.658 0.8171 0.3461 0.3294 1810TIP3 H162004 5.015 2.334 11.651 -0.4778 0.6387 -1.2950 1810TIP3 H262005 4.928 2.229 11.585 0.2075 -1.5449 1.1190 1811TIP3 OH262006 3.766 7.365 0.202 0.0961 -0.4427 0.4235 1811TIP3 H162007 3.839 7.318 0.161 0.2687 -1.2360 1.5930 1811TIP3 H262008 3.792 7.374 0.294 -0.3724 1.1130 0.4302 1812TIP3 OH262009 11.687 9.194 12.903 0.1175 -0.0123 -0.5530 1812TIP3 H162010 11.639 9.152 12.831 -0.7051 0.0334 -0.0296 1812TIP3 H262011 11.779 9.170 12.886 -0.1419 -0.5699 -1.2393 1813TIP3 OH262012 10.734 1.475 0.932 -0.1730 -0.2204 0.4659 1813TIP3 H162013 10.729 1.381 0.914 0.1283 -0.1315 -0.1069 1813TIP3 H262014 10.673 1.515 0.870 0.8770 0.0862 -0.4142 1814TIP3 OH262015 8.495 4.515 10.630 0.1293 -0.0763 -0.7960 1814TIP3 H162016 8.538 4.601 10.622 -1.1739 0.7571 0.6274 1814TIP3 H262017 8.480 4.487 10.540 2.7025 0.0342 -1.3612 1815TIP3 OH262018 9.629 4.920 12.908 -0.4181 -0.5067 0.1236 1815TIP3 H162019 9.670 4.984 12.967 -1.9975 -1.0513 1.9311 1815TIP3 H262020 9.600 4.972 12.833 0.1799 0.5252 0.5835 1816TIP3 OH262021 10.945 8.862 4.265 -0.2891 -0.6485 -0.2339 1816TIP3 H162022 10.964 8.930 4.331 -1.0122 -0.9550 0.3107 1816TIP3 H262023 11.004 8.882 4.192 0.0289 0.1261 0.2184 1817TIP3 OH262024 7.031 10.913 0.848 -0.6200 -0.6676 -0.0208 1817TIP3 H162025 7.012 10.873 0.933 -0.3962 -0.4260 0.1473 1817TIP3 H262026 6.979 10.993 0.848 0.7701 0.2821 0.6733 1818TIP3 OH262027 10.938 5.871 12.148 0.1815 0.2640 -0.9303 1818TIP3 H162028 10.996 5.945 12.166 -0.7936 0.8313 -0.0215 1818TIP3 H262029 10.877 5.904 12.082 -0.4666 0.3981 -0.2764 1819TIP3 OH262030 5.873 5.011 0.423 0.3796 -0.3725 0.3387 1819TIP3 H162031 5.793 5.022 0.372 1.1682 0.0551 -0.8551 1819TIP3 H262032 5.846 4.960 0.499 -1.0108 -0.2848 -0.0636 1820TIP3 OH262033 6.356 2.059 3.054 0.0773 0.0754 0.6613 1820TIP3 H162034 6.387 2.054 2.964 1.7490 1.6472 1.0880 1820TIP3 H262035 6.296 1.985 3.064 -0.6290 0.2202 -1.9020 1821TIP3 OH262036 6.617 11.651 0.765 -0.6397 0.2397 -0.4835 1821TIP3 H162037 6.652 11.683 0.848 -0.4115 0.1241 -0.5339 1821TIP3 H262038 6.546 11.711 0.744 -0.8527 0.1315 -0.0851 1822TIP3 OH262039 11.678 10.288 10.660 -0.1077 0.0124 -0.0107 1822TIP3 H162040 11.766 10.292 10.697 0.3814 -1.2910 -0.9782 1822TIP3 H262041 11.678 10.353 10.590 0.2212 -0.2929 -0.2936 1823TIP3 OH262042 4.013 7.266 8.129 -0.1888 -0.3434 -0.3361 1823TIP3 H162043 4.064 7.292 8.206 -0.9645 -1.2856 0.5174 1823TIP3 H262044 3.991 7.175 8.145 0.5257 -0.8770 -2.1932 1824TIP3 OH262045 2.154 3.332 3.977 -0.2050 -0.1755 -0.1696 1824TIP3 H162046 2.159 3.417 4.021 -0.4529 0.2194 -0.8975 1824TIP3 H262047 2.157 3.268 4.049 0.3712 0.4288 0.3557 1825TIP3 OH262048 1.100 4.107 10.951 -0.4390 -0.4320 -0.5276 1825TIP3 H162049 1.088 4.191 10.908 -2.9491 0.1860 1.1626 1825TIP3 H262050 1.011 4.072 10.961 0.2687 -1.8829 1.4678 1826TIP3 OH262051 8.346 5.215 12.659 -0.3449 -0.2271 0.3312 1826TIP3 H162052 8.328 5.179 12.572 -1.4354 -0.8096 0.7693 1826TIP3 H262053 8.416 5.160 12.694 -2.0441 -2.0938 1.0269 1827TIP3 OH262054 9.488 4.772 2.779 -0.2439 -0.1801 0.0370 1827TIP3 H162055 9.398 4.761 2.811 0.2020 -0.0383 1.4115 1827TIP3 H262056 9.478 4.789 2.686 -1.8513 2.4782 0.5723 1828TIP3 OH262057 10.087 10.029 3.104 0.2880 -0.0621 -0.4292 1828TIP3 H162058 10.008 9.978 3.123 -0.9935 1.7166 -0.7182 1828TIP3 H262059 10.064 10.080 3.026 0.5388 2.8151 1.2617 1829TIP3 OH262060 10.311 5.876 3.886 0.1458 0.5620 -0.5879 1829TIP3 H162061 10.267 5.946 3.838 1.9985 2.6144 0.5141 1829TIP3 H262062 10.400 5.874 3.850 0.0549 -1.5327 -0.8390 1830TIP3 OH262063 0.687 1.032 12.367 0.0123 -0.0445 -0.0768 1830TIP3 H162064 0.645 0.954 12.332 -1.2494 0.1095 1.0250 1830TIP3 H262065 0.676 1.024 12.462 1.6348 0.4948 0.1906 1831TIP3 OH262066 2.353 4.776 10.292 0.1002 0.3706 0.1513 1831TIP3 H162067 2.332 4.824 10.212 0.8357 0.7309 0.1671 1831TIP3 H262068 2.284 4.800 10.354 0.6070 1.6325 0.2465 1832TIP3 OH262069 5.725 4.982 9.114 0.0452 0.2002 -0.4464 1832TIP3 H162070 5.735 5.045 9.043 -0.8118 0.9722 0.0945 1832TIP3 H262071 5.740 5.033 9.194 0.0312 -0.4386 -0.0269 1833TIP3 OH262072 2.189 1.244 1.071 -0.0686 -0.0031 -0.6386 1833TIP3 H162073 2.123 1.263 1.004 0.2489 -0.8810 -1.2198 1833TIP3 H262074 2.218 1.330 1.101 0.3610 0.4384 -2.1993 1834TIP3 OH262075 9.269 2.546 2.990 0.3495 0.1277 0.2034 1834TIP3 H162076 9.328 2.575 2.920 2.0705 -3.0103 0.1919 1834TIP3 H262077 9.307 2.584 3.070 0.8558 0.3093 -0.1156 1835TIP3 OH262078 5.474 10.471 10.474 0.2446 -0.4528 0.1083 1835TIP3 H162079 5.386 10.472 10.513 0.2187 0.2753 0.0421 1835TIP3 H262080 5.497 10.564 10.465 0.7437 -0.6347 -0.5017 1836TIP3 OH262081 4.199 9.461 2.389 0.2640 -0.6213 0.1682 1836TIP3 H162082 4.168 9.438 2.476 2.4260 -0.1169 1.1084 1836TIP3 H262083 4.250 9.385 2.360 0.7283 -0.2245 -0.0697 1837TIP3 OH262084 4.583 5.370 2.972 0.1175 -0.3740 -0.0113 1837TIP3 H162085 4.626 5.450 3.004 1.3520 -1.1149 0.2181 1837TIP3 H262086 4.655 5.315 2.941 -0.5601 -2.0565 1.2642 1838TIP3 OH262087 8.691 8.391 4.040 0.1861 0.0938 -0.5720 1838TIP3 H162088 8.694 8.329 3.966 2.3653 -0.5816 -0.0057 1838TIP3 H262089 8.629 8.353 4.101 1.9092 -1.9318 0.0217 1839TIP3 OH262090 9.905 8.437 3.753 -0.2176 0.1833 0.1219 1839TIP3 H162091 9.851 8.429 3.674 -0.5930 0.1787 0.3749 1839TIP3 H262092 9.890 8.354 3.800 -0.3067 0.3503 0.3896 1840TIP3 OH262093 2.023 1.813 10.206 -0.4780 0.0437 0.0269 1840TIP3 H162094 2.069 1.842 10.285 -1.8596 1.5269 0.3470 1840TIP3 H262095 2.051 1.723 10.193 1.1110 0.3333 1.2174 1841TIP3 OH262096 6.732 5.794 2.342 -0.1912 -0.6050 -0.1007 1841TIP3 H162097 6.732 5.887 2.319 1.7341 -0.5785 -0.1352 1841TIP3 H262098 6.649 5.761 2.308 0.2282 0.5653 -2.4935 1842TIP3 OH262099 3.040 10.816 1.725 -0.2855 0.1704 0.3227 1842TIP3 H162100 2.948 10.838 1.711 0.2488 2.3027 -0.1180 1842TIP3 H262101 3.088 10.875 1.668 1.4114 -0.3072 1.1854 1843TIP3 OH262102 6.062 2.941 4.655 -0.1853 0.1866 -0.0908 1843TIP3 H162103 6.131 2.917 4.717 -0.0518 -0.5133 -0.4972 1843TIP3 H262104 5.994 2.981 4.709 -1.0087 -2.2975 0.8481 1844TIP3 OH262105 10.431 8.989 4.375 -0.4936 0.1890 0.4188 1844TIP3 H162106 10.388 8.958 4.455 0.1560 0.6486 0.9636 1844TIP3 H262107 10.386 8.944 4.304 -0.0570 -1.4647 1.1288 1845TIP3 OH262108 0.366 4.644 10.674 0.6066 -0.1474 0.1804 1845TIP3 H162109 0.362 4.725 10.624 1.2481 -1.0638 -1.4373 1845TIP3 H262110 0.274 4.621 10.690 0.4273 1.2120 1.2419 1846TIP3 OH262111 2.310 2.044 11.207 -0.1032 0.1413 0.0145 1846TIP3 H162112 2.236 2.082 11.161 -0.5358 1.4564 1.6884 1846TIP3 H262113 2.386 2.094 11.177 -0.5378 1.7519 1.4916 1847TIP3 OH262114 10.082 9.298 1.181 -0.4610 0.0053 -0.4680 1847TIP3 H162115 10.112 9.388 1.192 1.0483 -0.7247 2.1536 1847TIP3 H262116 9.990 9.300 1.206 -0.1114 0.6369 0.8557 1848TIP3 OH262117 11.488 10.628 0.592 0.1482 -0.0174 0.4706 1848TIP3 H162118 11.421 10.604 0.529 -0.6202 1.9831 0.4396 1848TIP3 H262119 11.456 10.593 0.675 -0.9019 0.7734 0.4272 1849TIP3 OH262120 7.686 3.734 9.952 0.2757 0.3955 -0.7507 1849TIP3 H162121 7.761 3.680 9.926 0.7620 1.1930 -1.0331 1849TIP3 H262122 7.690 3.735 10.048 0.9758 0.8896 -0.7726 1850TIP3 OH262123 0.237 10.200 1.870 -0.4064 0.1237 -0.8109 1850TIP3 H162124 0.230 10.243 1.956 1.4102 -0.3655 -0.3660 1850TIP3 H262125 0.187 10.119 1.879 2.5487 -1.6891 1.0655 1851TIP3 OH262126 7.473 7.200 1.743 -0.3220 0.3983 0.4136 1851TIP3 H162127 7.511 7.285 1.723 -0.2447 -0.0550 -1.6687 1851TIP3 H262128 7.497 7.183 1.834 1.7404 1.5354 0.1443 1852TIP3 OH262129 2.248 5.974 3.551 0.0814 -0.1764 0.3343 1852TIP3 H162130 2.296 5.937 3.476 2.1913 0.1537 1.4236 1852TIP3 H262131 2.264 6.068 3.545 -0.4785 -0.0560 0.7119 1853TIP3 OH262132 3.380 2.431 2.397 0.0568 -0.0024 -0.0247 1853TIP3 H162133 3.437 2.354 2.398 -0.1493 -0.1533 0.7209 1853TIP3 H262134 3.441 2.505 2.397 0.2748 -0.1603 1.2207 1854TIP3 OH262135 0.269 6.212 1.547 0.2633 -0.0635 -0.4746 1854TIP3 H162136 0.354 6.251 1.566 1.8370 -2.6938 -1.6157 1854TIP3 H262137 0.254 6.151 1.619 0.1477 -0.8301 -1.1455 1855TIP3 OH262138 1.363 10.797 3.636 -0.2886 -0.1375 0.0849 1855TIP3 H162139 1.281 10.751 3.658 0.4931 -1.8860 -0.4864 1855TIP3 H262140 1.356 10.813 3.542 -1.7382 3.4991 0.6262 1856TIP3 OH262141 6.960 1.686 8.178 -0.5861 0.2537 0.7700 1856TIP3 H162142 6.932 1.634 8.253 0.0439 0.4009 1.1108 1856TIP3 H262143 6.949 1.777 8.205 0.0745 0.3113 0.8535 1857TIP3 OH262144 6.732 1.674 10.256 0.1532 0.3229 -0.1692 1857TIP3 H162145 6.762 1.620 10.328 0.5666 -2.7016 -2.4054 1857TIP3 H262146 6.723 1.762 10.293 2.5729 -0.5761 2.9299 1858TIP3 OH262147 5.210 9.355 9.908 0.2611 0.0158 -0.4743 1858TIP3 H162148 5.289 9.317 9.871 0.2896 -1.5116 1.0483 1858TIP3 H262149 5.212 9.331 10.001 -2.1493 -0.3815 -0.4541 1859TIP3 OH262150 9.552 3.752 2.797 -0.9195 0.1869 -0.1523 1859TIP3 H162151 9.485 3.722 2.735 -0.2005 -1.5635 -0.1353 1859TIP3 H262152 9.632 3.708 2.769 -0.1754 0.7842 0.9564 1860TIP3 OH262153 10.548 3.363 8.587 0.5422 0.2678 -0.4453 1860TIP3 H162154 10.472 3.364 8.528 -0.3634 0.3156 0.6844 1860TIP3 H262155 10.616 3.411 8.540 -0.4311 1.0516 -1.0973 1861TIP3 OH262156 9.892 11.574 0.556 -0.4148 -0.0995 -0.1465 1861TIP3 H162157 9.870 11.527 0.636 2.5352 1.8571 1.9765 1861TIP3 H262158 9.873 11.666 0.576 -1.0228 0.2961 -2.2878 1862TIP3 OH262159 6.072 6.278 10.994 0.2400 0.2357 -0.3654 1862TIP3 H162160 6.022 6.338 10.939 -0.0437 -0.6032 -1.0295 1862TIP3 H262161 6.163 6.294 10.971 0.1615 0.3775 -0.5739 1863TIP3 OH262162 1.802 2.298 1.520 -0.1809 -0.3037 0.0557 1863TIP3 H162163 1.803 2.349 1.439 0.1076 1.5764 1.1928 1863TIP3 H262164 1.747 2.348 1.580 2.3472 0.1931 2.1291 1864TIP3 OH262165 2.748 2.059 3.916 -0.2017 -0.1546 0.3351 1864TIP3 H162166 2.657 2.076 3.938 -0.1682 -0.3004 0.5811 1864TIP3 H262167 2.757 2.090 3.825 -0.1451 1.1592 0.7704 1865TIP3 OH262168 10.747 0.732 2.849 0.1299 0.4931 -0.3914 1865TIP3 H162169 10.715 0.671 2.784 0.8151 -1.4723 1.0255 1865TIP3 H262170 10.838 0.705 2.864 -0.8148 -1.1281 3.4723 1866TIP3 OH262171 11.183 4.227 10.117 0.1119 0.2330 -0.0412 1866TIP3 H162172 11.130 4.267 10.186 0.4424 0.5139 0.0564 1866TIP3 H262173 11.273 4.256 10.137 0.1737 0.5276 -0.7384 1867TIP3 OH262174 2.248 8.218 4.197 0.1097 -0.1829 0.4086 1867TIP3 H162175 2.248 8.234 4.103 -0.6509 -0.3297 0.3798 1867TIP3 H262176 2.261 8.304 4.236 0.3552 -0.1127 0.1717 1868TIP3 OH262177 8.798 7.494 10.450 -0.4197 0.4069 -0.0198 1868TIP3 H162178 8.882 7.469 10.412 -0.3834 0.4559 0.0278 1868TIP3 H262179 8.732 7.464 10.387 -0.3183 1.4400 -0.6512 1869TIP3 OH262180 1.730 4.273 3.445 -0.1543 -0.0102 1.0993 1869TIP3 H162181 1.760 4.360 3.418 0.2495 -0.8536 -1.3787 1869TIP3 H262182 1.794 4.245 3.510 3.0628 -0.6262 -2.0452 1870TIP3 OH262183 0.059 4.986 2.205 0.8385 -0.1297 -0.3185 1870TIP3 H162184 0.083 5.050 2.272 -0.9403 2.4879 -2.0092 1870TIP3 H262185 0.101 5.018 2.125 -3.1291 1.3421 -2.0759 1871TIP3 OH262186 9.537 9.890 12.477 0.7103 -0.3890 0.2745 1871TIP3 H162187 9.522 9.814 12.532 -0.3122 -0.0503 0.4655 1871TIP3 H262188 9.469 9.953 12.501 -0.3201 -0.5693 -1.9659 1872TIP3 OH262189 7.437 3.638 11.914 0.4547 0.0105 -0.3944 1872TIP3 H162190 7.369 3.644 11.981 -0.8406 -0.7949 -1.5723 1872TIP3 H262191 7.465 3.729 11.899 -0.8039 0.4262 -0.3069 1873TIP3 OH262192 8.046 8.701 3.988 -0.9274 -0.8291 0.1498 1873TIP3 H162193 8.108 8.687 4.059 -0.3361 1.8720 0.2806 1873TIP3 H262194 7.990 8.773 4.018 -0.7666 0.2895 -2.0016 1874TIP3 OH262195 1.684 5.251 0.213 -0.1851 0.6683 0.0844 1874TIP3 H162196 1.686 5.335 0.259 0.2945 0.9439 -0.4335 1874TIP3 H262197 1.684 5.274 0.120 -1.2320 0.1201 -0.0684 1875TIP3 OH262198 8.302 4.015 11.061 -0.2434 -0.4248 0.0560 1875TIP3 H162199 8.334 3.927 11.082 -0.0832 -0.9555 -2.1894 1875TIP3 H262200 8.354 4.042 10.985 -1.5594 0.8676 -0.4249 1876TIP3 OH262201 9.187 10.495 2.023 -0.4916 -0.9013 0.7706 1876TIP3 H162202 9.161 10.547 1.947 -1.2842 0.7660 2.1314 1876TIP3 H262203 9.132 10.417 2.018 0.6211 -1.6364 -1.2321 1877TIP3 OH262204 2.055 7.892 9.925 0.0133 0.7003 -0.5694 1877TIP3 H162205 2.076 7.807 9.888 -2.2082 -0.6746 1.0739 1877TIP3 H262206 2.036 7.874 10.018 -1.4630 2.7756 -0.3876 1878TIP3 OH262207 7.381 4.741 10.793 -0.4339 -0.5740 0.0698 1878TIP3 H162208 7.306 4.793 10.823 0.2250 0.6986 -0.3902 1878TIP3 H262209 7.368 4.732 10.698 0.8327 1.1786 -0.3259 1879TIP3 OH262210 2.329 1.525 0.527 0.7905 -0.0918 -0.5346 1879TIP3 H162211 2.387 1.495 0.597 1.0099 0.8135 -0.3102 1879TIP3 H262212 2.320 1.450 0.469 0.9443 -0.7246 0.2437 1880TIP3 OH262213 9.793 3.679 2.683 -0.3849 0.2751 -0.3089 1880TIP3 H162214 9.857 3.702 2.615 -0.2652 1.2277 0.0939 1880TIP3 H262215 9.842 3.623 2.744 -0.9215 -1.8890 -1.7627 1881TIP3 OH262216 4.781 10.421 12.665 -0.4576 0.0283 0.6645 1881TIP3 H162217 4.802 10.474 12.742 0.0605 -1.1416 1.3649 1881TIP3 H262218 4.844 10.349 12.668 0.5085 0.7029 -1.6601 1882TIP3 OH262219 6.685 6.371 0.328 -0.7385 -0.6411 -0.0575 1882TIP3 H162220 6.704 6.277 0.324 0.2146 -0.4063 -1.9342 1882TIP3 H262221 6.763 6.410 0.367 -0.4031 -0.4635 -0.8865 1883TIP3 OH262222 9.769 1.408 8.541 -0.0606 -0.5079 -0.0498 1883TIP3 H162223 9.755 1.500 8.561 -0.9658 -0.7937 0.6601 1883TIP3 H262224 9.682 1.372 8.526 0.2969 -1.2124 -0.5295 1884TIP3 OH262225 0.407 5.499 11.403 -0.1411 -0.0069 0.0466 1884TIP3 H162226 0.417 5.414 11.360 -0.7217 0.0243 -0.1667 1884TIP3 H262227 0.494 5.538 11.401 0.1557 -0.6569 0.2710 1885TIP3 OH262228 9.531 0.622 1.076 -0.3917 0.2574 0.0468 1885TIP3 H162229 9.622 0.653 1.076 -0.7896 1.5027 0.2389 1885TIP3 H262230 9.537 0.527 1.088 0.8622 0.3988 0.6255 1886TIP3 OH262231 3.805 7.150 2.400 -0.0447 -0.4371 0.1906 1886TIP3 H162232 3.894 7.119 2.415 -0.0595 -0.4424 0.2676 1886TIP3 H262233 3.815 7.228 2.345 -0.0911 -1.4814 -1.3571 1887TIP3 OH262234 1.536 11.031 0.909 -0.0114 -0.1329 -0.0316 1887TIP3 H162235 1.470 11.070 0.966 0.0159 1.4678 -1.0170 1887TIP3 H262236 1.571 11.105 0.859 1.3887 -1.1787 -0.6829 1888TIP3 OH262237 3.304 5.964 10.696 -0.1987 -0.0995 0.1177 1888TIP3 H162238 3.238 5.946 10.630 -0.4574 -2.4838 0.9115 1888TIP3 H262239 3.387 5.961 10.649 -0.5288 2.1074 -0.7330 1889TIP3 OH262240 6.135 0.700 11.319 0.1726 0.0002 0.2720 1889TIP3 H162241 6.053 0.750 11.316 0.6914 1.0041 1.7428 1889TIP3 H262242 6.201 0.762 11.289 0.5218 -0.5587 -0.1314 1890TIP3 OH262243 2.538 8.059 9.212 0.1486 -0.0255 0.1087 1890TIP3 H162244 2.541 8.153 9.229 1.0081 -0.1399 0.6437 1890TIP3 H262245 2.450 8.032 9.241 0.9476 0.0923 2.9029 1891TIP3 OH262246 4.868 1.553 9.025 0.0224 0.3182 -0.3073 1891TIP3 H162247 4.866 1.467 9.067 -0.4244 0.7175 0.5126 1891TIP3 H262248 4.934 1.545 8.957 -0.0237 -0.6802 -0.2470 1892TIP3 OH262249 6.542 1.338 10.252 0.3222 -0.0739 0.3433 1892TIP3 H162250 6.619 1.320 10.306 -0.5346 0.3484 1.7282 1892TIP3 H262251 6.468 1.308 10.304 -0.5257 0.2355 -0.6492 1893TIP3 OH262252 10.074 9.655 10.747 0.1054 -0.6142 -0.0835 1893TIP3 H162253 10.093 9.738 10.704 -0.9897 0.2898 1.0921 1893TIP3 H262254 10.158 9.610 10.752 0.7683 0.5433 -0.4976 1894TIP3 OH262255 11.768 0.324 4.723 0.4992 0.4414 0.8331 1894TIP3 H162256 11.704 0.368 4.780 0.1284 -0.1683 0.8977 1894TIP3 H262257 11.718 0.254 4.680 0.9042 0.5508 0.1676 1895TIP3 OH262258 0.051 2.102 0.309 -0.6062 0.4642 0.2401 1895TIP3 H162259 0.037 2.009 0.292 0.0504 0.3677 0.1916 1895TIP3 H262260 -0.031 2.145 0.284 -0.2881 0.1230 -1.4416 1896TIP3 OH262261 6.806 5.353 10.263 0.5954 -0.0914 -0.5121 1896TIP3 H162262 6.895 5.350 10.299 0.1894 0.2362 0.5621 1896TIP3 H262263 6.803 5.433 10.211 0.3953 0.8613 0.9352 1897TIP3 OH262264 11.328 6.132 3.686 -0.2320 0.1980 0.0484 1897TIP3 H162265 11.390 6.196 3.650 -2.1229 1.6675 -0.7116 1897TIP3 H262266 11.376 6.092 3.760 2.2569 -0.0440 -1.5727 1898TIP3 OH262267 9.518 11.172 8.931 0.8195 0.0008 0.4877 1898TIP3 H162268 9.435 11.141 8.896 1.8833 -0.8730 -1.4455 1898TIP3 H262269 9.508 11.267 8.938 0.6715 0.3426 -2.8617 1899TIP3 OH262270 9.128 7.980 12.462 -0.2932 -0.5037 -0.3161 1899TIP3 H162271 9.205 8.019 12.422 0.9459 0.3912 2.6262 1899TIP3 H262272 9.158 7.953 12.549 -2.6986 -2.4631 0.0156 1900TIP3 OH262273 9.249 4.335 0.548 -0.6741 -0.5833 -0.0497 1900TIP3 H162274 9.301 4.413 0.569 -0.3432 -0.5864 -0.8153 1900TIP3 H262275 9.158 4.365 0.556 -0.5696 -0.4800 0.9398 1901TIP3 OH262276 11.188 3.794 9.303 0.1152 -0.4269 0.0635 1901TIP3 H162277 11.116 3.786 9.366 1.9718 0.3014 2.4092 1901TIP3 H262278 11.233 3.710 9.309 0.7810 -0.0519 0.3244 1902TIP3 OH262279 5.832 7.010 12.647 0.4870 0.5086 -0.3084 1902TIP3 H162280 5.760 7.046 12.595 -1.1037 -2.1543 -0.1256 1902TIP3 H262281 5.875 6.948 12.588 0.9288 0.0961 0.4330 1903TIP3 OH262282 10.935 8.173 10.958 0.2603 0.3383 0.1410 1903TIP3 H162283 10.942 8.114 10.883 -0.7638 -0.1631 0.4337 1903TIP3 H262284 10.965 8.258 10.925 0.9385 -0.1409 -0.5079 1904TIP3 OH262285 8.816 10.496 9.760 0.5815 0.0487 -0.0513 1904TIP3 H162286 8.808 10.480 9.666 -1.2840 0.6821 -0.0478 1904TIP3 H262287 8.733 10.467 9.796 1.2547 -0.1370 1.4088 1905TIP3 OH262288 3.405 3.248 1.723 0.3309 0.0473 -0.5923 1905TIP3 H162289 3.490 3.262 1.681 1.1676 2.8866 1.7528 1905TIP3 H262290 3.341 3.282 1.660 1.1487 0.1623 -1.3775 1906TIP3 OH262291 7.179 1.795 0.304 0.2905 0.6429 0.9321 1906TIP3 H162292 7.270 1.787 0.274 -0.7693 -0.3601 -2.4652 1906TIP3 H262293 7.167 1.889 0.318 1.8571 0.7784 1.5783 1907TIP3 OH262294 7.904 1.563 11.527 -0.2537 0.0688 -0.3339 1907TIP3 H162295 7.970 1.493 11.531 1.5346 1.7106 0.9138 1907TIP3 H262296 7.824 1.522 11.560 0.9946 -1.1529 1.3749 1908TIP3 OH262297 7.663 3.412 11.181 0.5344 0.4869 0.1031 1908TIP3 H162298 7.751 3.384 11.205 0.4278 0.5062 0.5094 1908TIP3 H262299 7.622 3.334 11.143 1.5639 1.0776 -2.4684 1909TIP3 OH262300 10.628 0.637 12.907 0.2456 -0.1372 0.0017 1909TIP3 H162301 10.569 0.564 12.927 -0.3059 0.1729 -0.4621 1909TIP3 H262302 10.715 0.601 12.921 -0.0643 -0.2522 1.8878 1910TIP3 OH262303 5.688 1.116 10.564 0.1359 0.1325 0.2397 1910TIP3 H162304 5.716 1.044 10.508 1.1508 0.6877 0.0054 1910TIP3 H262305 5.616 1.080 10.615 0.3935 -0.9378 -0.1224 1911TIP3 OH262306 5.174 1.948 12.045 -0.6341 -0.0787 0.0629 1911TIP3 H162307 5.140 1.897 12.119 -0.6264 -0.2490 -0.0496 1911TIP3 H262308 5.246 1.998 12.081 0.0611 -0.9595 -0.0623 1912TIP3 OH262309 1.777 5.413 9.121 -0.3171 0.2965 -0.1204 1912TIP3 H162310 1.717 5.345 9.152 0.6950 -1.8663 -2.4842 1912TIP3 H262311 1.859 5.394 9.165 -0.4671 1.1677 0.5668 1913TIP3 OH262312 1.138 9.364 3.856 0.4581 -0.1698 0.0324 1913TIP3 H162313 1.137 9.318 3.772 0.1888 -0.7781 0.3583 1913TIP3 H262314 1.217 9.333 3.901 -0.2025 -1.0374 0.6314 1914TIP3 OH262315 10.714 11.073 0.204 0.3815 0.9000 -0.0365 1914TIP3 H162316 10.664 10.998 0.173 0.7324 1.2464 -1.5264 1914TIP3 H262317 10.806 11.049 0.188 0.5344 1.3972 0.0733 1915TIP3 OH262318 1.151 9.350 10.569 0.0522 -0.0151 0.5417 1915TIP3 H162319 1.133 9.274 10.624 1.9304 -0.3145 0.8111 1915TIP3 H262320 1.246 9.352 10.561 -0.0319 1.5331 -0.5829 1916TIP3 OH262321 11.248 0.012 3.341 0.1467 0.1183 0.3045 1916TIP3 H162322 11.299 0.091 3.360 0.5290 0.1755 -0.8866 1916TIP3 H262323 11.157 0.037 3.356 0.0368 1.5056 -2.2480 1917TIP3 OH262324 5.644 5.671 10.755 -0.0416 0.3477 -0.2154 1917TIP3 H162325 5.692 5.608 10.810 -1.3898 -0.7579 -0.2551 1917TIP3 H262326 5.713 5.715 10.705 1.0850 0.1812 1.0991 1918TIP3 OH262327 2.726 6.423 11.876 0.1287 -0.7758 0.2092 1918TIP3 H162328 2.730 6.419 11.780 0.6706 1.4431 0.0832 1918TIP3 H262329 2.798 6.367 11.905 -1.5338 -3.4885 -0.5311 1919TIP3 OH262330 4.586 7.048 11.590 -0.0743 0.2085 0.4129 1919TIP3 H162331 4.641 7.104 11.646 1.0359 -0.5371 0.0950 1919TIP3 H262332 4.525 7.006 11.650 -0.4788 1.2199 0.7406 1920TIP3 OH262333 2.282 9.930 10.730 -0.0290 0.0180 -0.1432 1920TIP3 H162334 2.204 9.985 10.738 0.3607 0.4269 1.2478 1920TIP3 H262335 2.252 9.842 10.750 -0.1630 0.1617 0.3017 1921TIP3 OH262336 1.576 6.261 9.722 -0.4929 0.1029 0.3357 1921TIP3 H162337 1.577 6.350 9.758 -0.1293 -0.0377 0.6902 1921TIP3 H262338 1.599 6.205 9.797 1.0478 -0.1270 -0.2663 1922TIP3 OH262339 2.070 5.669 1.794 -0.2358 -0.0368 -0.4336 1922TIP3 H162340 2.147 5.722 1.817 -1.0441 0.6910 0.6521 1922TIP3 H262341 1.998 5.731 1.792 -0.9867 -0.8934 -0.4484 1923TIP3 OH262342 7.903 4.522 3.862 -1.0447 -0.1397 0.0958 1923TIP3 H162343 7.961 4.582 3.909 -2.5188 0.6885 0.9271 1923TIP3 H262344 7.845 4.578 3.812 -2.8109 -0.7871 1.3134 1924TIP3 OH262345 2.135 11.744 1.807 -0.5610 -0.2684 0.7490 1924TIP3 H162346 2.075 11.722 1.879 -0.7351 -2.7222 -0.0637 1924TIP3 H262347 2.131 11.669 1.748 0.4198 1.1798 -1.3043 1925TIP3 OH262348 0.760 7.867 3.900 -0.3132 0.1993 -0.5308 1925TIP3 H162349 0.836 7.881 3.844 -0.7631 -0.1044 -1.2459 1925TIP3 H262350 0.795 7.865 3.989 0.4297 0.6324 -0.8028 1926TIP3 OH262351 5.077 9.086 1.677 -0.1684 0.2308 -0.1241 1926TIP3 H162352 5.021 9.049 1.608 0.1764 -0.2047 -0.1804 1926TIP3 H262353 5.091 9.177 1.651 -2.0707 0.8085 0.6655 1927TIP3 OH262354 0.619 6.855 9.163 -0.7172 0.1365 0.2666 1927TIP3 H162355 0.675 6.881 9.236 -1.5382 1.0896 0.5772 1927TIP3 H262356 0.536 6.901 9.178 -1.2363 -0.4280 -0.7347 1928TIP3 OH262357 5.498 5.285 12.098 0.2962 0.1625 -0.0489 1928TIP3 H162358 5.408 5.300 12.070 -0.0060 -0.4282 0.5849 1928TIP3 H262359 5.511 5.342 12.173 0.2681 -0.1571 0.2026 1929TIP3 OH262360 7.578 0.685 0.062 -0.7511 0.1965 0.5361 1929TIP3 H162361 7.541 0.773 0.073 -0.3066 0.6257 -1.1167 1929TIP3 H262362 7.672 0.698 0.058 -0.6780 -0.3619 0.3036 1930TIP3 OH262363 3.551 7.354 4.866 0.0214 -0.7474 0.6664 1930TIP3 H162364 3.588 7.374 4.952 -1.2456 -0.2931 1.1417 1930TIP3 H262365 3.456 7.354 4.881 -0.2081 -0.9747 -0.6731 1931TIP3 OH262366 4.582 11.760 9.185 -0.1582 -0.5300 0.5025 1931TIP3 H162367 4.591 11.810 9.266 1.1234 -0.3637 0.2761 1931TIP3 H262368 4.494 11.723 9.190 -1.2291 1.8283 0.6211 1932TIP3 OH262369 6.983 4.819 4.076 0.2299 -0.0328 -0.3953 1932TIP3 H162370 6.982 4.913 4.094 -0.5496 -0.0548 -0.3215 1932TIP3 H262371 7.006 4.813 3.983 0.8155 0.2025 -0.2724 1933TIP3 OH262372 11.353 10.762 2.259 0.1574 0.7847 0.3749 1933TIP3 H162373 11.396 10.682 2.227 -1.0466 -0.2287 1.1815 1933TIP3 H262374 11.410 10.793 2.329 0.6290 0.6198 0.0724 1934TIP3 OH262375 2.609 2.145 11.901 -0.2995 0.4277 -0.5142 1934TIP3 H162376 2.684 2.164 11.844 0.7396 -0.1871 0.6005 1934TIP3 H262377 2.625 2.198 11.979 -0.1159 -0.9707 0.4344 1935TIP3 OH262378 8.391 8.671 0.925 -0.3636 0.1766 -0.3798 1935TIP3 H162379 8.382 8.615 1.003 -0.8266 0.1597 -0.4413 1935TIP3 H262380 8.470 8.722 0.942 -0.2986 -0.0353 -0.0261 1936TIP3 OH262381 5.086 3.394 0.286 -0.0930 0.5804 -0.7808 1936TIP3 H162382 5.141 3.400 0.363 -0.9935 -0.0091 -0.0661 1936TIP3 H262383 5.114 3.313 0.243 0.5613 1.0252 -1.2068 1937TIP3 OH262384 10.084 8.363 0.257 0.6139 -0.1828 -0.1571 1937TIP3 H162385 10.012 8.323 0.306 1.0154 0.0625 0.6446 1937TIP3 H262386 10.154 8.298 0.259 1.0240 0.2748 0.5580 1938TIP3 OH262387 8.410 3.175 11.343 -0.0724 -0.3816 0.5183 1938TIP3 H162388 8.397 3.235 11.270 0.6480 -1.0346 -0.1581 1938TIP3 H262389 8.334 3.190 11.400 -2.2215 -1.9130 -1.7381 1939TIP3 OH262390 11.490 11.483 3.203 -0.0718 0.9326 -0.1149 1939TIP3 H162391 11.417 11.535 3.169 0.4293 -0.0557 -3.0057 1939TIP3 H262392 11.450 11.400 3.229 -0.3113 1.3011 0.7094 1940TIP3 OH262393 11.085 0.973 4.091 -0.0534 -0.0352 -0.8461 1940TIP3 H162394 11.075 1.059 4.132 0.8130 0.5082 -1.7333 1940TIP3 H262395 11.040 0.913 4.150 -0.6111 1.0151 -0.1749 1941TIP3 OH262396 11.127 6.964 9.477 -0.3241 -0.0772 -0.1130 1941TIP3 H162397 11.109 6.886 9.530 -1.6669 1.7333 2.3026 1941TIP3 H262398 11.143 6.930 9.389 0.3997 -3.1513 1.0768 1942TIP3 OH262399 6.316 2.280 11.689 0.3058 -0.0839 0.4101 1942TIP3 H162400 6.226 2.307 11.674 -0.0451 -2.1830 -2.2011 1942TIP3 H262401 6.362 2.360 11.712 -1.9374 1.3226 0.2868 1943TIP3 OH262402 9.640 10.355 2.927 0.0214 -0.2424 -0.5011 1943TIP3 H162403 9.700 10.429 2.930 0.9881 -1.0207 -0.3047 1943TIP3 H262404 9.696 10.277 2.928 -0.9452 -0.9849 -1.1766 1944TIP3 OH262405 4.874 9.731 12.032 0.0855 -0.3473 -0.0246 1944TIP3 H162406 4.887 9.759 11.941 1.4679 -1.1581 -0.1123 1944TIP3 H262407 4.960 9.743 12.073 -0.1636 -1.2772 0.8082 1945TIP3 OH262408 6.126 1.515 9.858 -0.1171 0.4031 -0.2273 1945TIP3 H162409 6.155 1.437 9.812 0.9853 0.7110 -0.0695 1945TIP3 H262410 6.174 1.514 9.941 -1.1053 0.5408 0.3648 1946TIP3 OH262411 3.872 10.741 3.842 0.1522 0.3573 -0.6184 1946TIP3 H162412 3.804 10.676 3.820 -1.4768 1.7118 0.2387 1946TIP3 H262413 3.916 10.704 3.918 -1.2559 0.5456 0.3289 1947TIP3 OH262414 3.162 10.349 1.931 0.2780 -0.2574 -0.5142 1947TIP3 H162415 3.168 10.319 1.840 1.5132 -1.6612 -0.0089 1947TIP3 H262416 3.246 10.326 1.969 0.0001 0.8646 0.8446 1948TIP3 OH262417 3.331 10.437 11.748 0.1268 0.1493 0.4314 1948TIP3 H162418 3.395 10.508 11.750 -1.1431 1.3098 1.0683 1948TIP3 H262419 3.365 10.373 11.811 0.5987 0.8098 0.8626 1949TIP3 OH262420 4.819 8.831 2.625 -0.5030 0.4251 -0.0553 1949TIP3 H162421 4.857 8.743 2.629 0.4667 0.8452 0.0359 1949TIP3 H262422 4.765 8.837 2.705 -0.8618 -0.2044 -0.2392 1950TIP3 OH262423 4.299 2.080 2.601 -0.0241 0.3388 0.0034 1950TIP3 H162424 4.257 2.063 2.516 1.2592 -2.6174 -0.1697 1950TIP3 H262425 4.392 2.089 2.580 0.2554 0.0115 1.0349 1951TIP3 OH262426 9.018 2.612 9.726 0.2093 0.3549 -0.4221 1951TIP3 H162427 9.010 2.641 9.635 -0.2290 -0.0896 -0.5308 1951TIP3 H262428 8.930 2.580 9.748 0.3533 0.3252 0.1097 1952TIP3 OH262429 9.675 9.089 2.298 -0.6047 0.0830 -1.0815 1952TIP3 H162430 9.727 9.166 2.321 1.9963 -0.9125 -3.0133 1952TIP3 H262431 9.584 9.117 2.306 0.2163 2.7200 0.1354 1953TIP3 OH262432 7.745 7.468 5.344 -0.8576 -0.4435 -0.2385 1953TIP3 H162433 7.774 7.521 5.418 -2.2715 -1.8184 1.3645 1953TIP3 H262434 7.783 7.512 5.267 0.2993 1.2626 1.2299 1954TIP3 OH262435 4.568 2.667 1.784 0.1709 0.0330 0.6175 1954TIP3 H162436 4.511 2.664 1.707 0.2198 1.0699 0.5267 1954TIP3 H262437 4.616 2.749 1.775 -0.1178 0.3699 1.9676 1955TIP3 OH262438 11.192 9.733 1.322 -0.5151 0.1464 0.0954 1955TIP3 H162439 11.130 9.766 1.388 -1.4035 -1.1528 -0.0605 1955TIP3 H262440 11.149 9.751 1.238 0.3823 1.3246 -0.1326 1956TIP3 OH262441 2.120 1.157 12.655 -0.0005 -0.4488 -0.4025 1956TIP3 H162442 2.178 1.187 12.584 -1.1053 0.9462 -0.7584 1956TIP3 H262443 2.131 1.223 12.723 -2.3399 0.7821 -1.1190 1957TIP3 OH262444 1.750 2.868 0.186 0.0161 -0.6773 0.4528 1957TIP3 H162445 1.707 2.920 0.118 1.2450 0.8111 0.7697 1957TIP3 H262446 1.779 2.789 0.141 -0.3250 -0.2956 -0.4615 1958TIP3 OH262447 1.880 7.097 10.261 0.1597 0.3414 -0.0378 1958TIP3 H162448 1.818 7.122 10.193 1.1913 -0.4608 -1.3317 1958TIP3 H262449 1.948 7.048 10.215 -1.4487 -4.5097 2.1318 1959TIP3 OH262450 3.219 11.039 12.105 0.0296 0.1944 -0.0750 1959TIP3 H162451 3.215 11.105 12.036 1.1822 -2.2731 -2.7071 1959TIP3 H262452 3.312 11.017 12.112 -0.3671 -1.4600 0.3587 1960TIP3 OH262453 2.249 0.139 10.819 0.3220 0.1096 0.7039 1960TIP3 H162454 2.199 0.219 10.798 0.0554 -0.1521 0.3281 1960TIP3 H262455 2.271 0.149 10.912 1.0111 1.0075 0.4639 1961TIP3 OH262456 0.150 6.412 12.611 0.2325 0.0485 0.3695 1961TIP3 H162457 0.217 6.475 12.637 1.5951 -1.1510 -0.0960 1961TIP3 H262458 0.101 6.396 12.692 -0.3715 1.9065 0.4251 1962TIP3 OH262459 4.491 8.047 3.871 -0.0477 -0.0393 -0.2388 1962TIP3 H162460 4.586 8.054 3.868 -0.1634 2.7597 -0.7982 1962TIP3 H262461 4.471 7.964 3.827 2.0988 -0.4020 -0.6316 1963TIP3 OH262462 8.987 9.102 0.340 -0.2065 0.6391 0.1136 1963TIP3 H162463 8.909 9.053 0.365 -1.5996 2.3649 -0.6169 1963TIP3 H262464 9.059 9.055 0.382 -1.5852 -1.1616 0.6144 1964TIP3 OH262465 10.467 9.221 3.297 0.4435 0.1755 -0.8527 1964TIP3 H162466 10.398 9.202 3.232 0.9314 -1.5843 -0.9064 1964TIP3 H262467 10.441 9.170 3.374 1.6230 -0.4145 -0.8371 1965TIP3 OH262468 0.738 0.707 11.694 0.2810 0.2322 -0.0191 1965TIP3 H162469 0.676 0.776 11.669 -0.6213 -0.4764 0.2324 1965TIP3 H262470 0.702 0.627 11.655 -0.5071 -0.6974 2.4485 1966TIP3 OH262471 9.726 4.153 2.423 -0.1468 -0.3391 0.0574 1966TIP3 H162472 9.696 4.226 2.369 -0.3874 0.7930 1.6516 1966TIP3 H262473 9.782 4.101 2.365 -0.2938 0.8836 -1.2285 1967TIP3 OH262474 10.627 10.677 11.473 0.3066 -0.1501 0.6506 1967TIP3 H162475 10.603 10.768 11.489 -0.0739 -0.2786 0.8271 1967TIP3 H262476 10.552 10.641 11.425 0.3746 -0.4189 0.7468 1968TIP3 OH262477 3.871 8.199 8.310 -0.2078 -0.0407 -0.2239 1968TIP3 H162478 3.960 8.232 8.324 -0.0570 -0.2895 -0.5853 1968TIP3 H262479 3.872 8.164 8.221 -0.3823 -0.9571 0.1253 1969TIP3 OH262480 1.349 2.507 3.871 -0.7110 -0.3629 0.0840 1969TIP3 H162481 1.366 2.453 3.948 -0.9679 1.6225 1.6001 1969TIP3 H262482 1.311 2.587 3.905 0.8541 1.3595 -1.9403 1970TIP3 OH262483 2.254 5.460 1.501 -0.2548 -0.3158 -0.2953 1970TIP3 H162484 2.233 5.381 1.550 -0.7619 0.1182 0.2028 1970TIP3 H262485 2.173 5.511 1.500 -0.0311 0.0488 -0.9021 1971TIP3 OH262486 8.272 8.085 2.185 0.1521 0.3436 -1.5061 1971TIP3 H162487 8.361 8.051 2.168 -0.3052 -1.2312 -0.9581 1971TIP3 H262488 8.214 8.014 2.156 -0.8067 -0.2669 1.5390 1972TIP3 OH262489 10.452 1.469 12.152 1.0175 0.1603 0.5328 1972TIP3 H162490 10.417 1.391 12.109 1.2575 -0.9990 2.3049 1972TIP3 H262491 10.502 1.514 12.084 -2.1974 0.8700 -1.5672 1973TIP3 OH262492 8.142 8.650 13.006 -0.1356 -0.0853 -0.5212 1973TIP3 H162493 8.224 8.602 13.014 -0.7695 -1.1370 -0.1528 1973TIP3 H262494 8.091 8.601 12.942 -0.4838 0.5585 -0.7492 1974TIP3 OH262495 4.001 0.638 8.386 0.9692 0.4696 0.1888 1974TIP3 H162496 4.002 0.543 8.393 -2.0666 0.3188 -0.1472 1974TIP3 H262497 3.983 0.655 8.293 0.0623 1.3090 0.5044 1975TIP3 OH262498 4.483 11.574 0.224 0.3468 0.1178 0.0632 1975TIP3 H162499 4.429 11.543 0.151 -0.6022 -0.2317 0.8881 1975TIP3 H262500 4.573 11.555 0.197 -0.0911 -1.6757 -0.2478 1976TIP3 OH262501 8.089 3.990 2.193 0.0615 -0.2535 -0.5019 1976TIP3 H162502 8.022 3.935 2.231 1.3826 -0.3121 1.9128 1976TIP3 H262503 8.135 3.933 2.131 -0.6346 -0.8671 -0.4654 1977TIP3 OH262504 5.410 9.038 3.284 -0.4197 -0.4575 0.2139 1977TIP3 H162505 5.422 9.046 3.379 1.6749 1.9852 -0.1265 1977TIP3 H262506 5.418 8.945 3.266 0.5699 -0.8437 2.3264 1978TIP3 OH262507 0.483 2.948 8.538 0.2230 -0.6661 -0.3824 1978TIP3 H162508 0.463 2.929 8.446 1.8135 -0.6852 -0.7549 1978TIP3 H262509 0.556 2.889 8.559 0.4612 -0.0359 0.6248 1979TIP3 OH262510 4.060 2.716 2.564 -0.2968 -0.2899 -0.0956 1979TIP3 H162511 4.114 2.775 2.512 -0.2256 -1.7821 -1.8265 1979TIP3 H262512 4.123 2.665 2.616 -0.3734 1.2699 1.6331 1980TIP3 OH262513 2.278 3.739 11.497 0.0048 0.2148 0.0007 1980TIP3 H162514 2.202 3.744 11.555 -0.4873 -1.0833 -0.4899 1980TIP3 H262515 2.284 3.647 11.474 0.9998 0.4987 -0.9442 1981TIP3 OH262516 10.740 6.498 2.640 -0.4635 0.5924 0.3052 1981TIP3 H162517 10.682 6.543 2.702 -1.5029 -1.5041 0.9566 1981TIP3 H262518 10.681 6.466 2.571 0.1568 -0.1117 0.0821 1982TIP3 OH262519 3.416 10.081 2.128 0.1622 0.3029 0.0172 1982TIP3 H162520 3.458 10.057 2.046 -2.2041 0.8509 -1.4675 1982TIP3 H262521 3.346 10.016 2.138 -0.2150 0.8594 1.0639 1983TIP3 OH262522 4.333 6.257 8.078 -0.6067 -0.6035 -0.4543 1983TIP3 H162523 4.376 6.171 8.072 -0.5168 -0.4698 -1.9863 1983TIP3 H262524 4.297 6.272 7.991 1.9570 2.2479 -1.1968 1984TIP3 OH262525 5.546 11.062 8.532 -0.1436 -0.1336 -0.1083 1984TIP3 H162526 5.463 11.074 8.485 -0.4990 1.6731 0.8909 1984TIP3 H262527 5.600 11.010 8.472 -0.9817 1.0713 -2.0084 1985TIP3 OH262528 2.284 4.393 2.188 -0.4034 0.7341 0.4109 1985TIP3 H162529 2.202 4.398 2.236 -0.0347 -0.4188 1.2033 1985TIP3 H262530 2.347 4.441 2.241 -0.7281 2.4241 -0.6501 1986TIP3 OH262531 2.710 9.625 12.741 0.1342 -0.5885 -0.0557 1986TIP3 H162532 2.651 9.589 12.807 -0.1009 -0.9518 -0.4600 1986TIP3 H262533 2.672 9.599 12.657 0.3250 0.0381 -0.3447 1987TIP3 OH262534 9.356 1.729 12.786 0.3867 0.1499 0.4082 1987TIP3 H162535 9.437 1.684 12.810 1.5092 2.6509 1.7100 1987TIP3 H262536 9.358 1.810 12.836 -4.0750 -0.6119 2.3078 1988TIP3 OH262537 3.272 0.242 4.080 -0.3271 -0.3777 0.2232 1988TIP3 H162538 3.213 0.170 4.060 -1.0108 -0.2266 1.6022 1988TIP3 H262539 3.321 0.256 3.999 -2.1849 -0.4874 -0.9830 1989TIP3 OH262540 0.997 5.228 2.413 -0.4087 0.5882 -0.2596 1989TIP3 H162541 1.048 5.304 2.442 0.0387 0.6168 -1.0850 1989TIP3 H262542 1.013 5.161 2.479 -0.1154 0.9329 0.0229 1990TIP3 OH262543 8.882 2.750 1.530 0.2497 0.3178 0.3782 1990TIP3 H162544 8.920 2.748 1.442 0.5780 -0.3650 0.5240 1990TIP3 H262545 8.922 2.825 1.573 -1.2369 1.7446 -0.6176 1991TIP3 OH262546 4.805 4.707 11.429 0.7002 0.1185 0.8610 1991TIP3 H162547 4.721 4.746 11.406 1.4945 1.4250 0.0568 1991TIP3 H262548 4.868 4.751 11.373 2.0511 -0.2290 2.0466 1992TIP3 OH262549 6.437 3.187 3.486 0.1534 0.1765 0.5612 1992TIP3 H162550 6.502 3.209 3.419 -0.1840 -2.1581 -0.6233 1992TIP3 H262551 6.487 3.149 3.557 0.2303 -0.2305 0.2912 1993TIP3 OH262552 7.133 1.541 11.159 -0.4479 0.5474 0.2547 1993TIP3 H162553 7.198 1.591 11.207 -1.0157 0.1501 1.4627 1993TIP3 H262554 7.108 1.599 11.086 -1.8117 2.5074 2.1605 1994TIP3 OH262555 7.296 2.509 11.143 0.0021 0.7114 0.3440 1994TIP3 H162556 7.375 2.466 11.109 -0.6205 1.0953 -1.7658 1994TIP3 H262557 7.228 2.443 11.136 -0.7620 1.6408 -2.0548 1995TIP3 OH262558 10.408 0.642 0.158 0.1133 0.0992 0.6322 1995TIP3 H162559 10.494 0.646 0.199 -0.2025 1.4064 1.2074 1995TIP3 H262560 10.412 0.564 0.102 1.1999 -0.6405 1.6802 1996TIP3 OH262561 0.202 10.767 11.152 -0.3947 0.0194 -0.3926 1996TIP3 H162562 0.150 10.834 11.197 1.3559 1.0429 0.2349 1996TIP3 H262563 0.189 10.688 11.204 0.6194 0.8875 1.2999 1997TIP3 OH262564 2.630 10.895 3.896 0.1842 0.4004 0.2148 1997TIP3 H162565 2.631 10.905 3.801 0.1182 -2.2690 -0.1483 1997TIP3 H262566 2.721 10.907 3.923 0.4508 -0.1978 -0.3868 1998TIP3 OH262567 0.037 5.194 11.994 -0.0467 0.5345 0.2312 1998TIP3 H162568 0.040 5.289 11.977 1.8411 0.4640 -0.0800 1998TIP3 H262569 -0.014 5.158 11.921 -0.1614 1.2325 -0.0443 1999TIP3 OH262570 5.713 6.676 0.834 -0.1986 -0.4180 0.0858 1999TIP3 H162571 5.705 6.752 0.892 0.1190 -0.1087 -0.2675 1999TIP3 H262572 5.764 6.709 0.759 1.2067 -1.3333 0.5933 2000TIP3 OH262573 1.202 11.281 12.106 -0.6648 0.0572 -0.1830 2000TIP3 H162574 1.175 11.191 12.123 -1.1843 0.5964 2.3288 2000TIP3 H262575 1.294 11.274 12.080 -0.6139 -1.1941 0.2722 2001TIP3 OH262576 7.517 0.209 12.721 0.5631 0.0865 0.4181 2001TIP3 H162577 7.590 0.255 12.761 0.2160 0.1629 0.9724 2001TIP3 H262578 7.507 0.130 12.774 0.0748 0.2054 0.5064 2002TIP3 OH262579 9.610 2.724 12.523 0.6126 -0.0837 -0.1724 2002TIP3 H162580 9.523 2.693 12.497 0.0904 0.1518 1.1982 2002TIP3 H262581 9.593 2.786 12.594 1.9268 -0.3851 0.4381 2003TIP3 OH262582 3.455 4.572 1.467 -0.3353 0.3770 0.3409 2003TIP3 H162583 3.550 4.569 1.451 -0.5276 -1.5038 -0.7665 2003TIP3 H262584 3.420 4.617 1.390 -0.6266 -2.4516 -1.3174 2004TIP3 OH262585 2.609 3.566 8.826 0.0751 -0.1980 -0.0688 2004TIP3 H162586 2.590 3.483 8.870 0.9482 -0.0712 0.5749 2004TIP3 H262587 2.654 3.618 8.892 1.4406 -0.0055 -1.1106 2005TIP3 OH262588 3.435 7.685 3.959 0.7624 -0.2051 0.4719 2005TIP3 H162589 3.370 7.742 3.918 0.7636 0.8831 1.9078 2005TIP3 H262590 3.519 7.728 3.944 1.0760 -1.1049 -0.5236 2006TIP3 OH262591 5.765 9.928 11.704 0.7397 0.4558 -0.0576 2006TIP3 H162592 5.673 9.914 11.685 1.0006 -0.0636 -1.0326 2006TIP3 H262593 5.772 9.919 11.799 -0.0386 -0.6159 -0.0833 2007TIP3 OH262594 6.379 7.587 9.117 -0.5790 -0.1274 0.4255 2007TIP3 H162595 6.369 7.562 9.209 -0.7037 0.4796 0.5807 2007TIP3 H262596 6.298 7.558 9.075 0.2222 -2.0669 0.1129 2008TIP3 OH262597 11.620 4.371 10.102 0.2061 -0.2233 0.3299 2008TIP3 H162598 11.530 4.349 10.125 0.2933 -1.5283 -0.5053 2008TIP3 H262599 11.662 4.391 10.185 -0.5466 -0.7471 0.8453 2009TIP3 OH262600 10.152 11.570 3.829 -0.5553 0.1656 -0.4148 2009TIP3 H162601 10.184 11.659 3.847 -1.9149 0.5652 0.1117 2009TIP3 H262602 10.192 11.547 3.745 -0.4856 1.4304 -0.7457 2010TIP3 OH262603 0.969 6.037 3.983 0.8173 -0.3843 0.2585 2010TIP3 H162604 0.944 6.055 3.892 0.6779 -2.6083 -0.2038 2010TIP3 H262605 0.907 6.087 4.035 -0.9294 -1.2282 -0.8952 2011TIP3 OH262606 5.764 6.190 2.282 0.5801 -0.2461 -0.1711 2011TIP3 H162607 5.716 6.136 2.345 1.4144 -1.0204 -0.1687 2011TIP3 H262608 5.854 6.157 2.287 0.5213 -0.9028 -2.3752 2012TIP3 OH262609 3.941 10.147 2.676 -0.1698 0.4000 -0.4791 2012TIP3 H162610 3.943 10.132 2.582 -0.4408 0.2317 -0.4601 2012TIP3 H262611 4.020 10.198 2.695 -1.1283 2.1660 -1.0898 2013TIP3 OH262612 10.806 6.038 12.429 -0.6810 -0.2116 -0.2433 2013TIP3 H162613 10.744 5.966 12.414 -2.9129 1.5036 0.2803 2013TIP3 H262614 10.813 6.044 12.524 -1.6874 1.1715 -0.2343 2014TIP3 OH262615 7.743 10.435 3.704 -0.2899 -0.2652 -0.1709 2014TIP3 H162616 7.662 10.450 3.754 -0.1239 1.9942 -0.4854 2014TIP3 H262617 7.809 10.416 3.770 -0.5131 0.6737 0.3462 2015TIP3 OH262618 2.792 7.842 10.914 0.9511 0.1288 0.0960 2015TIP3 H162619 2.737 7.903 10.865 -0.0215 -0.5477 0.3260 2015TIP3 H262620 2.789 7.761 10.864 0.3530 -0.4164 0.9919 2016TIP3 OH262621 5.623 9.102 4.348 -0.5063 0.0879 -0.2518 2016TIP3 H162622 5.710 9.140 4.331 0.0301 -0.4563 1.1658 2016TIP3 H262623 5.637 9.008 4.345 -1.2586 -0.0102 -0.9412 2017TIP3 OH262624 5.311 7.338 3.201 -0.0464 -0.6545 0.3104 2017TIP3 H162625 5.372 7.295 3.141 0.5088 -0.9141 1.0423 2017TIP3 H262626 5.364 7.403 3.247 0.0655 -1.8706 1.9990 2018TIP3 OH262627 8.376 4.132 2.813 -0.0297 -0.2643 -0.1137 2018TIP3 H162628 8.290 4.162 2.784 -0.3264 0.4669 1.3948 2018TIP3 H262629 8.379 4.156 2.906 2.5891 1.5841 -0.5564 2019TIP3 OH262630 6.958 8.591 1.521 -0.0624 0.4412 0.5136 2019TIP3 H162631 6.931 8.501 1.504 1.0171 0.1615 0.1664 2019TIP3 H262632 6.877 8.640 1.532 -0.6629 -0.5564 0.6054 2020TIP3 OH262633 1.728 1.414 1.192 0.2440 0.4635 -0.3021 2020TIP3 H162634 1.767 1.348 1.135 -0.5186 0.3581 -0.7172 2020TIP3 H262635 1.730 1.375 1.279 2.9633 1.2857 0.1003 2021TIP3 OH262636 10.912 6.743 1.907 -0.3531 -0.0011 -0.5867 2021TIP3 H162637 10.980 6.716 1.845 1.6429 2.9508 0.0859 2021TIP3 H262638 10.942 6.710 1.992 -0.3674 0.3169 -0.4565 2022TIP3 OH262639 1.572 4.233 3.021 0.3700 -0.2693 -0.0676 2022TIP3 H162640 1.536 4.188 2.944 0.0259 0.5022 -0.3629 2022TIP3 H262641 1.627 4.167 3.063 -0.1624 -0.9863 -0.4711 2023TIP3 OH262642 1.782 2.498 10.237 -0.3300 -0.5499 0.1116 2023TIP3 H162643 1.844 2.424 10.234 -0.4986 -0.6877 0.0209 2023TIP3 H262644 1.836 2.575 10.219 -0.2776 -0.7276 -0.5306 2024TIP3 OH262645 0.851 3.955 3.787 -0.6404 -0.6800 -0.5180 2024TIP3 H162646 0.859 3.896 3.712 -2.2207 -2.7744 0.8359 2024TIP3 H262647 0.882 3.903 3.862 -0.3060 0.8812 0.4728 2025TIP3 OH262648 4.815 9.135 8.978 0.5653 -0.1206 0.0128 2025TIP3 H162649 4.827 9.182 9.061 0.7727 -0.5176 0.2111 2025TIP3 H262650 4.896 9.085 8.968 -0.4684 -2.0777 0.8606 2026TIP3 OH262651 6.446 10.688 10.420 -0.4808 -0.1312 0.6228 2026TIP3 H162652 6.352 10.677 10.431 -0.5766 -1.0432 -0.8459 2026TIP3 H262653 6.459 10.783 10.417 -1.2564 0.0109 1.4595 2027TIP3 OH262654 2.235 6.246 12.015 -0.1570 -0.3942 0.1399 2027TIP3 H162655 2.144 6.251 11.988 -0.4859 -1.3192 1.0243 2027TIP3 H262656 2.251 6.153 12.029 0.4418 -0.1024 1.5662 2028TIP3 OH262657 6.449 11.851 8.004 0.0607 -0.2084 -0.1324 2028TIP3 H162658 6.412 11.764 7.993 2.2254 -0.9358 -2.5358 2028TIP3 H262659 6.512 11.842 8.076 0.5166 -0.7518 -0.5862 2029TIP3 OH262660 1.993 11.296 8.792 0.2492 0.1708 0.3203 2029TIP3 H162661 1.932 11.280 8.864 0.6698 -0.1241 0.6154 2029TIP3 H262662 1.950 11.363 8.739 -0.3092 0.0031 0.5488 2030TIP3 OH262663 5.000 8.894 11.242 -0.5766 -0.1164 0.0696 2030TIP3 H162664 4.956 8.872 11.160 -1.3737 0.4804 0.3258 2030TIP3 H262665 5.057 8.967 11.221 0.5948 -1.1280 -0.3457 2031TIP3 OH262666 4.257 5.736 9.992 -0.2051 0.1256 0.1711 2031TIP3 H162667 4.256 5.689 10.075 -0.4611 1.9346 1.2490 2031TIP3 H262668 4.175 5.710 9.948 -0.3638 -0.3785 0.7610 2032TIP3 OH262669 7.597 0.354 2.162 0.5104 -0.9646 0.2134 2032TIP3 H162670 7.579 0.376 2.071 0.8442 -0.6972 0.2112 2032TIP3 H262671 7.678 0.400 2.183 0.5960 -1.2640 0.5570 2033TIP3 OH262672 3.340 2.701 1.210 -0.0266 0.2856 0.4529 2033TIP3 H162673 3.265 2.758 1.230 -0.8161 -0.3121 -0.7024 2033TIP3 H262674 3.330 2.680 1.117 0.8743 -0.8494 0.5925 2034TIP3 OH262675 11.428 7.346 4.293 -0.2313 0.7418 0.2142 2034TIP3 H162676 11.345 7.338 4.247 -1.2912 -2.8683 2.3527 2034TIP3 H262677 11.415 7.421 4.352 -1.3586 1.1998 -0.5855 2035TIP3 OH262678 0.351 1.469 12.589 -0.2777 -0.2996 0.0289 2035TIP3 H162679 0.387 1.381 12.580 -0.7310 -0.5229 0.3710 2035TIP3 H262680 0.287 1.476 12.518 -0.5465 -0.4011 0.2598 2036TIP3 OH262681 9.696 5.700 9.922 -0.9302 0.5835 -0.2210 2036TIP3 H162682 9.656 5.677 10.006 -0.6910 -0.9643 -0.5063 2036TIP3 H262683 9.636 5.664 9.857 0.0270 -0.2505 -0.6730 2037TIP3 OH262684 8.975 11.238 10.095 0.2785 0.2241 0.7345 2037TIP3 H162685 9.020 11.164 10.136 1.2430 0.4519 0.1187 2037TIP3 H262686 8.882 11.217 10.102 0.5416 -1.1049 0.4647 2038TIP3 OH262687 6.594 3.600 0.990 -0.5504 0.2797 0.7486 2038TIP3 H162688 6.607 3.510 1.020 0.7091 0.7978 1.8356 2038TIP3 H262689 6.590 3.593 0.895 1.0506 -0.7795 0.7180 2039TIP3 OH262690 11.115 7.226 1.669 0.1842 0.1299 0.0215 2039TIP3 H162691 11.202 7.185 1.669 1.8469 3.3963 0.5241 2039TIP3 H262692 11.080 7.207 1.755 2.6536 2.8677 1.8306 2040TIP3 OH262693 6.201 8.948 2.013 1.0258 0.5849 -0.6747 2040TIP3 H162694 6.125 8.895 1.990 -0.2393 2.8921 -2.3125 2040TIP3 H262695 6.219 8.927 2.104 0.1232 -1.9913 -1.0219 2041TIP3 OH262696 7.394 4.956 12.735 -0.0083 0.0996 0.0755 2041TIP3 H162697 7.481 4.926 12.762 0.4787 1.6340 0.3078 2041TIP3 H262698 7.401 4.965 12.640 -0.4796 -1.4236 -0.1388 2042TIP3 OH262699 2.600 2.412 1.554 0.6041 -0.1996 -0.6246 2042TIP3 H162700 2.631 2.331 1.596 -0.0013 0.2990 0.8614 2042TIP3 H262701 2.557 2.460 1.625 2.8623 2.4692 -0.9123 2043TIP3 OH262702 6.950 5.108 10.755 -0.0840 0.0763 0.3051 2043TIP3 H162703 6.938 5.101 10.849 -1.5052 -0.8792 0.0769 2043TIP3 H262704 6.928 5.021 10.720 -0.1327 0.5587 -0.9477 2044TIP3 OH262705 4.171 8.882 12.134 -0.0777 -0.3459 -0.0543 2044TIP3 H162706 4.135 8.878 12.046 -0.9729 -2.5945 0.3603 2044TIP3 H262707 4.155 8.972 12.162 -1.5915 -0.1313 -1.4444 2045TIP3 OH262708 5.397 0.475 0.738 0.0694 0.0513 -0.1128 2045TIP3 H162709 5.302 0.473 0.751 -0.0411 1.2410 -0.5797 2045TIP3 H262710 5.413 0.408 0.671 -0.1006 -1.8355 1.6318 2046TIP3 OH262711 3.736 9.811 9.510 -0.1662 -0.7660 0.5980 2046TIP3 H162712 3.755 9.877 9.577 -1.4056 0.1615 0.0678 2046TIP3 H262713 3.671 9.753 9.551 -1.2457 0.0516 0.0711 2047TIP3 OH262714 9.198 4.431 0.017 -0.6662 0.2690 0.6052 2047TIP3 H162715 9.166 4.520 0.003 -0.3848 0.1988 -0.6470 2047TIP3 H262716 9.293 4.441 0.025 -0.0704 -0.2335 -3.7104 2048TIP3 OH262717 9.293 5.578 9.664 -0.1423 -0.1331 0.0035 2048TIP3 H162718 9.263 5.637 9.733 0.9427 -0.3107 0.6482 2048TIP3 H262719 9.246 5.608 9.585 -0.3541 0.9508 0.5182 2049TIP3 OH262720 2.956 0.558 10.728 -0.4554 -0.1175 -0.4068 2049TIP3 H162721 3.016 0.524 10.661 2.4295 -0.3029 2.0308 2049TIP3 H262722 2.894 0.486 10.743 0.0785 -0.8374 -1.4890 2050TIP3 OH262723 10.851 9.515 1.324 -0.0947 0.4379 -0.0352 2050TIP3 H162724 10.815 9.489 1.409 2.1739 1.2341 1.2665 2050TIP3 H262725 10.854 9.434 1.273 -0.1124 -0.3691 1.2046 2051TIP3 OH262726 6.291 0.864 4.687 -0.3216 -0.2324 0.0929 2051TIP3 H162727 6.217 0.803 4.689 -0.5131 0.0098 0.4171 2051TIP3 H262728 6.335 0.852 4.771 0.3521 -0.7886 -0.3286 2052TIP3 OH262729 8.488 5.810 10.646 0.1155 0.4289 0.7127 2052TIP3 H162730 8.572 5.848 10.669 0.1486 0.1814 1.0256 2052TIP3 H262731 8.495 5.787 10.553 0.1426 1.0417 0.5622 2053TIP3 OH262732 8.067 3.279 10.953 0.2846 0.4738 0.7564 2053TIP3 H162733 8.057 3.246 10.864 -0.7224 0.3365 0.9138 2053TIP3 H262734 8.027 3.366 10.951 0.5967 0.6242 0.9822 2054TIP3 OH262735 3.098 6.126 3.409 0.2158 -0.2879 0.3790 2054TIP3 H162736 3.092 6.053 3.470 2.0432 0.5166 1.6254 2054TIP3 H262737 3.025 6.114 3.349 -0.1679 -2.5088 1.2086 2055TIP3 OH262738 9.406 2.587 9.664 -0.4741 -0.2418 0.4402 2055TIP3 H162739 9.440 2.591 9.754 0.8613 2.5162 -0.1048 2055TIP3 H262740 9.340 2.656 9.660 0.4369 0.5797 -1.0422 2056TIP3 OH262741 4.968 7.261 10.444 0.4302 0.3394 -0.0160 2056TIP3 H162742 5.058 7.233 10.458 -0.4700 -3.8760 -1.2289 2056TIP3 H262743 4.965 7.285 10.351 0.3913 1.1733 0.1882 2057TIP3 OH262744 1.282 3.649 10.739 -0.1708 -0.0060 -0.1873 2057TIP3 H162745 1.243 3.570 10.701 0.5237 -0.0146 -0.8994 2057TIP3 H262746 1.318 3.620 10.823 -2.2879 0.1525 0.8297 2058TIP3 OH262747 7.131 10.305 12.850 0.4458 0.5842 0.0582 2058TIP3 H162748 7.110 10.361 12.925 0.7504 1.9355 -0.8338 2058TIP3 H262749 7.225 10.289 12.858 0.7404 1.7943 -0.6985 2059TIP3 OH262750 2.591 9.525 0.876 -0.5066 -0.2320 -0.2265 2059TIP3 H162751 2.523 9.566 0.930 -0.6950 1.2717 -1.5289 2059TIP3 H262752 2.542 9.481 0.806 -0.1903 1.3062 -1.4785 2060TIP3 OH262753 8.742 5.212 0.228 -0.2405 -0.3162 -0.2872 2060TIP3 H162754 8.816 5.168 0.269 1.3465 1.0681 -1.5213 2060TIP3 H262755 8.749 5.190 0.135 -3.0341 -2.3792 -0.1389 2061TIP3 OH262756 1.797 0.732 0.250 -0.2461 -0.3071 -0.0867 2061TIP3 H162757 1.725 0.725 0.313 0.3243 -0.4163 0.5676 2061TIP3 H262758 1.763 0.789 0.180 -0.3770 1.1129 1.0793 2062TIP3 OH262759 9.985 8.236 9.262 -0.3569 0.1229 0.3997 2062TIP3 H162760 10.078 8.211 9.267 -0.0337 1.1436 -0.1381 2062TIP3 H262761 9.963 8.230 9.170 -0.2146 1.8513 0.2065 2063TIP3 OH262762 6.388 4.098 12.279 0.4113 0.0663 0.0698 2063TIP3 H162763 6.308 4.089 12.227 0.2479 -0.0985 0.3453 2063TIP3 H262764 6.377 4.180 12.327 1.1490 0.9031 -1.1509 2064TIP3 OH262765 8.026 5.741 2.201 -0.7835 0.0110 -0.5585 2064TIP3 H162766 8.052 5.650 2.214 0.6117 0.4052 -0.4685 2064TIP3 H262767 7.960 5.757 2.268 0.5945 -0.2964 0.9126 2065TIP3 OH262768 4.872 0.186 11.102 -0.9780 0.0150 -0.2183 2065TIP3 H162769 4.847 0.121 11.037 1.0410 -1.4261 0.3630 2065TIP3 H262770 4.940 0.238 11.059 1.3880 -1.8190 1.0408 2066TIP3 OH262771 9.885 3.723 3.410 -0.3646 0.7968 -0.2243 2066TIP3 H162772 9.851 3.647 3.362 1.1019 0.3679 -0.6448 2066TIP3 H262773 9.917 3.782 3.342 2.7839 -0.3158 0.1365 2067TIP3 OH262774 5.568 5.911 12.501 -0.5579 -0.1708 -0.7885 2067TIP3 H162775 5.504 5.903 12.430 -0.7008 -1.0186 -0.5830 2067TIP3 H262776 5.528 5.865 12.575 -0.2391 0.3615 -0.2752 2068TIP3 OH262777 5.497 2.169 7.860 -0.0114 -0.2333 0.6343 2068TIP3 H162778 5.451 2.127 7.787 0.3884 0.4462 -0.0174 2068TIP3 H262779 5.585 2.133 7.855 1.0410 2.2724 -1.3558 2069TIP3 OH262780 10.877 6.113 -0.007 0.1369 -0.3698 0.5397 2069TIP3 H162781 10.862 6.067 0.076 -0.6448 -1.8743 -0.3927 2069TIP3 H262782 10.972 6.109 -0.020 0.3681 0.6311 1.7584 2070TIP3 OH262783 9.303 5.406 1.097 0.0959 -0.4058 -0.4215 2070TIP3 H162784 9.365 5.473 1.127 -2.1734 1.0750 1.2388 2070TIP3 H262785 9.242 5.395 1.170 -1.6810 -1.7101 -2.0123 2071TIP3 OH262786 7.589 5.253 10.086 0.6526 0.1814 0.1228 2071TIP3 H162787 7.656 5.278 10.021 -0.3039 -0.6640 -1.2488 2071TIP3 H262788 7.623 5.172 10.125 1.3639 0.8403 0.9175 2072TIP3 OH262789 2.356 10.920 9.937 -0.8871 0.2812 -0.0683 2072TIP3 H162790 2.359 10.825 9.954 -2.0293 0.1478 -0.5691 2072TIP3 H262791 2.447 10.948 9.948 -0.3387 -1.0443 -0.9033 2073TIP3 OH262792 8.980 8.841 0.502 0.4178 0.2283 -0.0613 2073TIP3 H162793 9.045 8.902 0.537 -0.5001 -0.0932 2.4647 2073TIP3 H262794 8.997 8.759 0.548 1.1356 -1.2602 -2.8383 2074TIP3 OH262795 5.939 9.310 0.419 0.1242 0.7960 0.0140 2074TIP3 H162796 5.918 9.317 0.512 1.2474 -1.7679 0.5284 2074TIP3 H262797 5.854 9.309 0.375 -0.4318 1.4318 1.0315 2075TIP3 OH262798 10.061 5.142 10.281 0.7132 0.3852 -0.3683 2075TIP3 H162799 9.971 5.115 10.262 -0.5947 2.7077 1.9032 2075TIP3 H262800 10.104 5.141 10.196 -1.5415 -0.4954 -1.5964 2076TIP3 OH262801 7.191 9.267 2.195 -0.2225 -0.7135 0.5753 2076TIP3 H162802 7.206 9.312 2.278 0.4444 1.2589 -0.5462 2076TIP3 H262803 7.198 9.336 2.129 1.7482 -2.5988 -1.3569 2077TIP3 OH262804 0.508 1.494 1.430 0.1359 0.5400 -0.4719 2077TIP3 H162805 0.563 1.416 1.418 0.3288 0.6939 -0.6087 2077TIP3 H262806 0.558 1.565 1.388 -0.4830 0.5531 -1.2071 2078TIP3 OH262807 8.592 4.350 0.159 -0.3838 0.2071 -0.3494 2078TIP3 H162808 8.686 4.358 0.146 -0.5927 0.5512 -1.7809 2078TIP3 H262809 8.583 4.281 0.224 0.8916 1.0627 0.7919 2079TIP3 OH262810 4.227 5.686 11.700 -0.3833 0.3215 0.4282 2079TIP3 H162811 4.313 5.693 11.741 1.0812 -2.4670 -1.8475 2079TIP3 H262812 4.220 5.765 11.646 0.5649 0.7765 0.9473 2080TIP3 OH262813 1.995 10.732 3.560 -0.0401 0.5542 -0.5824 2080TIP3 H162814 1.919 10.724 3.619 -0.2355 0.8379 -0.7945 2080TIP3 H262815 1.976 10.809 3.507 0.2188 0.3976 -0.9027 2081TIP3 OH262816 0.790 9.845 4.963 -0.0215 -0.5100 0.2645 2081TIP3 H162817 0.806 9.751 4.959 3.0106 -0.0598 -0.0561 2081TIP3 H262818 0.867 9.885 4.923 -2.2787 2.1125 -1.9038 2082TIP3 OH262819 2.654 3.615 0.040 0.1765 0.4364 0.0163 2082TIP3 H162820 2.731 3.650 0.086 0.4606 1.6119 -1.2969 2082TIP3 H262821 2.681 3.611 -0.052 -0.5646 -1.3566 -0.1618 2083TIP3 OH262822 11.740 6.071 2.458 0.4951 0.7227 0.0587 2083TIP3 H162823 11.657 6.044 2.419 0.9640 2.2725 -2.2400 2083TIP3 H262824 11.730 6.165 2.472 0.2984 0.2614 4.1026 2084TIP3 OH262825 0.351 0.079 11.289 0.2526 0.0928 0.1272 2084TIP3 H162826 0.323 0.119 11.206 -0.6206 1.2955 0.9678 2084TIP3 H262827 0.273 0.031 11.319 1.0010 -1.5145 -0.4102 2085TIP3 OH262828 0.810 11.226 11.244 0.0303 -0.4739 0.4995 2085TIP3 H162829 0.790 11.182 11.326 -2.1766 2.8346 1.9183 2085TIP3 H262830 0.904 11.212 11.231 0.3381 -1.4950 3.2793 2086TIP3 OH262831 3.160 5.881 10.135 -0.3417 0.3314 -0.7396 2086TIP3 H162832 3.138 5.971 10.110 -2.0374 0.1342 -0.0776 2086TIP3 H262833 3.143 5.829 10.056 0.3522 0.5304 -1.0310 2087TIP3 OH262834 9.844 10.788 9.112 -0.1837 -0.8133 -0.0448 2087TIP3 H162835 9.787 10.767 9.038 0.9381 -2.3990 -0.5322 2087TIP3 H262836 9.800 10.859 9.158 -1.2459 -0.2450 -1.8514 2088TIP3 OH262837 11.176 8.246 12.352 -0.5614 0.7560 -0.6768 2088TIP3 H162838 11.164 8.200 12.269 -1.2127 -2.6675 1.1158 2088TIP3 H262839 11.160 8.179 12.419 2.3238 2.6402 2.2333 2089TIP3 OH262840 0.752 11.223 0.813 -0.2600 0.2782 -0.4998 2089TIP3 H162841 0.677 11.205 0.756 -1.6016 2.5126 0.4043 2089TIP3 H262842 0.756 11.319 0.817 1.4347 0.1905 1.0589 2090TIP3 OH262843 3.295 0.673 3.851 0.3417 0.0846 -0.2750 2090TIP3 H162844 3.338 0.758 3.863 1.0872 0.0693 -2.3997 2090TIP3 H262845 3.363 0.609 3.873 0.3725 0.0557 -0.4506 2091TIP3 OH262846 1.637 4.389 12.532 -0.0332 0.3756 0.2491 2091TIP3 H162847 1.600 4.478 12.528 0.8361 0.9553 2.8380 2091TIP3 H262848 1.684 4.387 12.616 1.0017 -2.1603 -0.3106 2092TIP3 OH262849 8.962 3.380 11.289 0.1801 -0.0698 0.2524 2092TIP3 H162850 8.884 3.338 11.252 0.2919 -0.7067 0.7047 2092TIP3 H262851 9.009 3.308 11.332 1.8546 -0.0281 -1.3720 2093TIP3 OH262852 2.966 7.804 8.207 0.2352 -0.1235 -0.1448 2093TIP3 H162853 2.979 7.887 8.163 -0.1105 -0.6673 -1.3185 2093TIP3 H262854 3.014 7.740 8.153 1.1216 -0.5944 1.1351 2094TIP3 OH262855 7.121 4.691 8.624 0.6291 0.1303 -0.8023 2094TIP3 H162856 7.198 4.735 8.659 1.0844 0.4896 -2.1828 2094TIP3 H262857 7.154 4.613 8.581 0.0505 -0.4812 -0.1535 2095TIP3 OH262858 2.427 10.579 4.726 0.1899 0.4685 0.2902 2095TIP3 H162859 2.387 10.607 4.808 -0.8385 0.3957 -0.1655 2095TIP3 H262860 2.515 10.617 4.728 -0.3699 1.8380 0.7098 2096TIP3 OH262861 4.700 2.066 8.896 -0.6943 -0.2750 -0.4096 2096TIP3 H162862 4.733 1.976 8.901 0.9423 0.3059 0.1019 2096TIP3 H262863 4.689 2.082 8.802 2.2256 0.0064 -0.8011 2097TIP3 OH262864 4.406 9.870 9.369 -0.2428 -0.5465 -0.0155 2097TIP3 H162865 4.369 9.859 9.281 -0.4467 -0.8637 0.1074 2097TIP3 H262866 4.485 9.921 9.356 -0.0692 -0.9209 -0.4299 2098TIP3 OH262867 8.513 10.545 9.929 -0.2657 0.1865 -0.1117 2098TIP3 H162868 8.469 10.520 10.010 -0.4160 -3.4303 -1.1277 2098TIP3 H262869 8.443 10.575 9.871 -1.1361 -2.6448 -0.6921 2099TIP3 OH262870 5.779 3.877 9.492 0.2551 -0.1509 -0.6463 2099TIP3 H162871 5.867 3.883 9.529 0.9370 -0.8065 -2.0686 2099TIP3 H262872 5.746 3.967 9.490 0.2993 -0.0599 1.2038 2100TIP3 OH262873 3.920 6.401 11.977 -0.5174 -0.1210 -0.5788 2100TIP3 H162874 3.872 6.477 12.009 -1.4049 -0.3653 -1.2967 2100TIP3 H262875 3.899 6.331 12.039 -2.1087 -0.5515 -1.5434 2101TIP3 OH262876 7.685 10.779 11.934 0.1624 0.2784 0.1933 2101TIP3 H162877 7.678 10.863 11.890 -1.4511 -0.9502 -2.1290 2101TIP3 H262878 7.595 10.760 11.964 0.9324 0.4021 2.8979 2102TIP3 OH262879 3.278 8.565 0.092 -0.5081 -0.5971 0.2281 2102TIP3 H162880 3.339 8.639 0.087 -0.3015 -0.7314 0.7411 2102TIP3 H262881 3.331 8.492 0.123 -0.6924 -0.9915 -0.3566 2103TIP3 OH262882 5.892 4.672 2.621 -0.5012 0.2877 0.2273 2103TIP3 H162883 5.985 4.673 2.600 -0.7917 0.8678 -1.1338 2103TIP3 H262884 5.884 4.607 2.691 0.8954 0.1072 0.2460 2104TIP3 OH262885 9.103 5.088 8.646 0.6958 -0.9172 -0.2002 2104TIP3 H162886 9.044 5.013 8.638 0.6334 -1.0153 1.0151 2104TIP3 H262887 9.111 5.122 8.557 -2.5548 0.1346 -0.2186 2105TIP3 OH262888 3.442 3.412 12.619 -0.8570 0.1757 -0.1888 2105TIP3 H162889 3.375 3.410 12.687 2.2703 -0.4905 3.2342 2105TIP3 H262890 3.470 3.504 12.616 -0.5413 0.0869 -0.0453 2106TIP3 OH262891 8.856 10.922 2.509 -0.5702 0.5286 -0.1294 2106TIP3 H162892 8.937 10.971 2.504 -0.6005 0.4941 -1.1298 2106TIP3 H262893 8.822 10.921 2.420 -1.6447 0.4936 0.2578 2107TIP3 OH262894 7.291 9.956 1.949 -0.6215 -0.3973 -0.0252 2107TIP3 H162895 7.251 10.012 1.882 0.4540 -0.1864 -0.5262 2107TIP3 H262896 7.330 10.018 2.010 2.8128 -0.4445 -1.9226 2108TIP3 OH262897 9.155 2.059 0.881 0.2220 0.6579 0.3576 2108TIP3 H162898 9.201 2.057 0.797 -0.1995 0.2607 0.1347 2108TIP3 H262899 9.115 2.146 0.883 0.5180 0.7985 0.3027 2109TIP3 OH262900 9.791 0.276 11.643 0.2425 -0.3782 0.2261 2109TIP3 H162901 9.821 0.274 11.552 0.5432 -1.2025 0.3346 2109TIP3 H262902 9.832 0.200 11.683 -0.5316 -0.4778 0.8513 2110TIP3 OH262903 2.317 6.981 0.322 -0.2517 0.3442 -0.0848 2110TIP3 H162904 2.403 7.016 0.300 -0.0337 -0.1335 -0.0050 2110TIP3 H262905 2.315 6.895 0.282 -0.9454 0.6092 -0.6337 2111TIP3 OH262906 7.146 11.550 1.874 0.1730 0.1850 -0.1144 2111TIP3 H162907 7.199 11.474 1.897 -0.1844 -0.3418 -0.9912 2111TIP3 H262908 7.093 11.521 1.799 0.5108 1.4883 -0.8891 2112TIP3 OH262909 2.250 4.975 12.076 -0.0805 -1.1877 -0.3700 2112TIP3 H162910 2.214 5.004 11.992 -1.1054 -0.7274 0.2108 2112TIP3 H262911 2.327 4.924 12.052 -0.8065 -1.7470 -1.6313 2113TIP3 OH262912 10.973 8.065 12.171 -0.4148 -0.4153 -0.2029 2113TIP3 H162913 10.906 8.049 12.237 -0.7949 0.8970 -0.2399 2113TIP3 H262914 10.925 8.070 12.089 -0.1489 -0.4196 -0.3611 2114TIP3 OH262915 9.061 4.195 0.012 0.1143 0.1829 -0.2739 2114TIP3 H162916 9.130 4.259 0.029 0.7489 -0.6418 0.3149 2114TIP3 H262917 9.105 4.110 0.018 -1.1263 -0.3989 1.0383 2115TIP3 OH262918 4.481 4.143 8.691 -0.1418 -0.7246 0.1340 2115TIP3 H162919 4.458 4.150 8.598 1.7392 -0.7292 -0.3634 2115TIP3 H262920 4.456 4.053 8.715 0.3804 -1.0888 -0.6668 2116TIP3 OH262921 6.048 11.764 12.208 0.0660 -0.0503 -0.0406 2116TIP3 H162922 5.956 11.772 12.184 -0.4475 -1.1803 1.3921 2116TIP3 H262923 6.061 11.831 12.275 0.7431 1.1752 -1.3428 2117TIP3 OH262924 6.582 6.816 12.378 -0.0591 0.4186 -0.1508 2117TIP3 H162925 6.587 6.852 12.466 0.1261 2.4115 -0.9273 2117TIP3 H262926 6.558 6.890 12.323 2.3844 -0.1565 -2.1639 2118TIP3 OH262927 11.253 6.339 2.043 0.7409 -0.1186 0.1578 2118TIP3 H162928 11.333 6.352 2.094 0.3277 0.8639 0.5723 2118TIP3 H262929 11.189 6.396 2.084 0.2430 0.2777 -1.1221 2119TIP3 OH262930 7.355 6.789 11.678 -0.1863 -0.1182 0.2333 2119TIP3 H162931 7.310 6.826 11.603 -1.1652 -2.6407 -0.5322 2119TIP3 H262932 7.298 6.809 11.752 0.1596 1.3006 0.1475 2120TIP3 OH262933 5.602 11.489 8.384 0.1175 -0.2636 0.5306 2120TIP3 H162934 5.566 11.569 8.346 0.4947 0.7540 2.1792 2120TIP3 H262935 5.691 11.485 8.352 0.2196 0.2084 0.7401 2121TIP3 OH262936 8.515 9.813 4.215 -0.7417 0.0307 -0.1816 2121TIP3 H162937 8.496 9.721 4.231 0.4246 -0.3829 -1.0882 2121TIP3 H262938 8.610 9.820 4.220 -0.8167 1.2064 -0.0411 2122TIP3 OH262939 3.529 10.141 9.284 0.2847 0.2497 0.3019 2122TIP3 H162940 3.506 10.122 9.193 -0.1831 2.7539 -0.1755 2122TIP3 H262941 3.614 10.099 9.296 -0.4417 -1.6244 -0.7036 2123TIP3 OH262942 2.252 1.185 1.327 0.3553 -0.4338 0.4456 2123TIP3 H162943 2.228 1.200 1.235 -1.7911 1.5164 1.2367 2123TIP3 H262944 2.256 1.090 1.335 -1.9908 -0.7545 -1.1000 2124TIP3 OH262945 6.221 8.138 2.570 0.0321 -0.3984 0.3517 2124TIP3 H162946 6.279 8.095 2.633 -1.0149 0.3336 1.8802 2124TIP3 H262947 6.134 8.108 2.594 -0.4523 0.3881 -0.3637 2125TIP3 OH262948 10.007 9.370 3.278 -0.3457 -0.7429 0.0335 2125TIP3 H162949 9.913 9.386 3.277 -0.1335 0.7641 -1.3377 2125TIP3 H262950 10.021 9.302 3.212 -0.4381 -0.8095 0.0824 2126TIP3 OH262951 10.257 1.039 3.982 -0.3190 0.2278 0.2419 2126TIP3 H162952 10.341 1.083 3.976 -0.3244 0.5224 1.9236 2126TIP3 H262953 10.192 1.109 3.973 -0.3374 0.4174 1.6440 2127TIP3 OH262954 7.453 4.614 3.847 -0.0836 0.6842 -0.0452 2127TIP3 H162955 7.427 4.566 3.925 0.8492 0.4349 0.1230 2127TIP3 H262956 7.476 4.701 3.879 -1.7363 1.2597 -0.3444 2128TIP3 OH262957 11.333 8.730 3.658 0.0807 0.1921 0.5831 2128TIP3 H162958 11.309 8.661 3.597 0.8941 0.0020 0.4687 2128TIP3 H262959 11.252 8.749 3.706 -0.4450 0.0063 -0.2102 2129TIP3 OH262960 3.013 3.307 1.593 -0.0592 0.4059 0.0039 2129TIP3 H162961 3.089 3.264 1.555 -0.6632 0.1850 -1.0136 2129TIP3 H262962 2.941 3.245 1.580 -0.6826 1.1623 -0.3149 2130TIP3 OH262963 5.687 10.884 3.504 -0.1270 -0.4068 0.7474 2130TIP3 H162964 5.608 10.932 3.477 1.3842 0.9096 -1.7999 2130TIP3 H262965 5.657 10.795 3.520 -2.1218 0.0357 -0.1790 2131TIP3 OH262966 0.230 9.742 1.544 0.1744 -0.1958 -0.2874 2131TIP3 H162967 0.240 9.695 1.461 1.0979 -1.1175 0.3233 2131TIP3 H262968 0.317 9.776 1.564 0.4795 -1.7529 1.2972 2132TIP3 OH262969 10.875 6.397 0.804 -0.1917 -0.0922 0.6933 2132TIP3 H162970 10.812 6.467 0.819 0.7801 1.0725 -0.3714 2132TIP3 H262971 10.839 6.321 0.850 -1.0521 1.2242 2.2836 2133TIP3 OH262972 11.014 2.502 0.309 -0.1064 0.0104 -0.2987 2133TIP3 H162973 11.007 2.500 0.213 0.3516 2.1961 -0.4304 2133TIP3 H262974 11.069 2.578 0.327 2.3524 -2.0339 1.6237 2134TIP3 OH262975 5.021 1.935 1.028 0.0662 -0.0129 -0.1354 2134TIP3 H162976 5.042 1.976 0.944 -1.9857 -0.7308 -1.0510 2134TIP3 H262977 4.961 1.995 1.070 0.6598 0.0811 0.5945 2135TIP3 OH262978 3.477 9.577 0.959 -0.1553 -0.5816 0.0655 2135TIP3 H162979 3.501 9.666 0.988 -2.1855 0.0327 -0.0120 2135TIP3 H262980 3.448 9.588 0.869 -1.1107 -1.2096 0.2906 2136TIP3 OH262981 10.945 9.066 10.158 -0.1225 -0.0312 -0.0655 2136TIP3 H162982 10.879 9.038 10.221 -0.2089 2.2377 0.9706 2136TIP3 H262983 10.920 9.156 10.136 2.4190 0.7897 0.1137 2137TIP3 OH262984 11.180 8.484 11.127 0.6850 -0.1812 0.2408 2137TIP3 H162985 11.205 8.455 11.214 0.3285 3.5033 1.7658 2137TIP3 H262986 11.260 8.522 11.090 0.3580 0.1462 -0.1446 2138TIP3 OH262987 8.569 8.128 3.499 0.4093 -0.0429 0.1358 2138TIP3 H162988 8.630 8.178 3.553 0.5340 -0.6220 0.5348 2138TIP3 H262989 8.625 8.086 3.434 0.2300 0.8789 -0.6398 2139TIP3 OH262990 9.112 6.234 8.281 0.3701 -0.2267 0.2328 2139TIP3 H162991 9.204 6.215 8.259 0.2522 -0.9475 0.3465 2139TIP3 H262992 9.083 6.292 8.211 0.2814 -1.7479 -1.0531 2140TIP3 OH262993 11.239 5.548 12.627 0.5668 -0.3688 -0.1715 2140TIP3 H162994 11.285 5.465 12.637 0.8849 -0.1159 0.6370 2140TIP3 H262995 11.150 5.531 12.658 0.7577 -0.3050 0.4284 2141TIP3 OH262996 10.984 9.542 9.810 0.4661 0.0492 0.1784 2141TIP3 H162997 10.960 9.607 9.744 0.7800 0.8579 0.8519 2141TIP3 H262998 10.905 9.489 9.821 0.0896 0.5416 -0.1087 2142TIP3 OH262999 3.280 6.429 1.569 -0.2209 -0.1632 0.1835 2142TIP3 H163000 3.211 6.370 1.599 -0.1472 -1.1108 -1.4235 2142TIP3 H263001 3.232 6.504 1.534 -0.3491 0.1707 1.0408 2143TIP3 OH263002 8.951 10.282 2.938 -0.4734 0.1645 -0.3068 2143TIP3 H163003 8.886 10.303 2.871 0.3064 0.3198 -1.0353 2143TIP3 H263004 8.996 10.365 2.954 -0.5789 0.1041 0.3428 2144TIP3 OH263005 2.704 9.299 3.108 0.1871 0.7479 -0.6109 2144TIP3 H163006 2.638 9.304 3.177 -0.0316 2.5626 -0.8894 2144TIP3 H263007 2.779 9.256 3.148 -0.3445 0.7339 0.3935 2145TIP3 OH263008 11.510 9.474 2.195 -0.6636 -0.3191 -0.2843 2145TIP3 H163009 11.555 9.398 2.158 0.0591 0.4577 -1.0331 2145TIP3 H263010 11.575 9.544 2.194 -1.2879 0.2888 0.4871 2146TIP3 OH263011 11.540 1.266 12.947 -0.4149 0.1658 0.1678 2146TIP3 H163012 11.584 1.320 13.012 -1.3950 0.4966 0.5726 2146TIP3 H263013 11.568 1.301 12.863 -2.1165 2.2868 0.3978 2147TIP3 OH263014 11.084 5.725 11.016 -0.5810 -0.6346 0.1070 2147TIP3 H163015 11.081 5.821 11.015 0.7676 -0.5741 -0.5068 2147TIP3 H263016 11.110 5.702 10.927 0.5097 -1.5030 0.6322 2148TIP3 OH263017 6.036 6.077 2.279 -0.4513 0.1379 0.2016 2148TIP3 H163018 6.019 6.049 2.369 2.0981 0.9290 1.0067 2148TIP3 H263019 6.111 6.136 2.286 0.1471 -0.1835 -2.5105 2149TIP3 OH263020 7.165 8.342 10.767 -0.1894 -0.0992 -0.7353 2149TIP3 H163021 7.204 8.428 10.751 -3.2030 1.1968 -1.8116 2149TIP3 H263022 7.140 8.344 10.859 -1.1011 0.6293 -0.9740 2150TIP3 OH263023 11.552 10.544 8.713 0.2758 0.3057 -0.2911 2150TIP3 H163024 11.536 10.638 8.714 -1.4539 0.0368 0.8774 2150TIP3 H263025 11.618 10.530 8.781 -0.5459 0.5273 0.5674 2151TIP3 OH263026 8.814 3.333 4.051 0.3834 -0.0658 0.3659 2151TIP3 H163027 8.754 3.361 4.120 1.7122 1.1885 1.0654 2151TIP3 H263028 8.867 3.410 4.032 1.9143 -1.1770 -0.0673 2152TIP3 OH263029 6.692 4.117 9.690 0.3663 0.1303 0.2383 2152TIP3 H163030 6.656 4.154 9.609 -0.3649 0.4643 0.7117 2152TIP3 H263031 6.772 4.072 9.662 0.3807 0.6573 -0.5960 2153TIP3 OH263032 10.647 2.568 3.611 0.1310 0.2654 -0.2079 2153TIP3 H163033 10.580 2.520 3.562 0.3133 -0.6052 0.3576 2153TIP3 H263034 10.629 2.660 3.594 0.0249 0.0012 -1.6901 2154TIP3 OH263035 2.626 11.181 9.173 0.1461 -0.5444 -0.0038 2154TIP3 H163036 2.606 11.106 9.229 0.2239 0.0769 0.8952 2154TIP3 H263037 2.541 11.208 9.137 -0.3496 0.6020 1.8705 2155TIP3 OH263038 9.913 0.670 3.680 0.1179 -0.2172 -0.2382 2155TIP3 H163039 9.912 0.727 3.602 -2.0994 -0.6016 -0.5677 2155TIP3 H263040 9.994 0.694 3.726 -0.3256 2.6988 -0.7358 2156TIP3 OH263041 7.194 9.606 8.513 -0.1826 0.0565 0.6353 2156TIP3 H163042 7.124 9.562 8.463 1.2003 -0.5453 -0.8694 2156TIP3 H263043 7.179 9.699 8.497 -0.6044 -0.0639 0.2653 2157TIP3 OH263044 4.614 0.155 2.689 0.0005 -0.0726 0.7474 2157TIP3 H163045 4.534 0.169 2.740 0.6010 -0.5760 1.8705 2157TIP3 H263046 4.685 0.155 2.754 0.8366 -0.4073 -0.1267 2158TIP3 OH263047 8.843 6.171 11.710 -0.2319 0.3437 -0.0911 2158TIP3 H163048 8.937 6.154 11.708 -0.0591 1.3181 -1.0378 2158TIP3 H263049 8.813 6.133 11.794 1.3933 2.0339 1.3200 2159TIP3 OH263050 3.461 8.190 11.197 -0.2026 -0.0713 -0.0897 2159TIP3 H163051 3.401 8.252 11.238 0.6683 1.6329 -1.2436 2159TIP3 H263052 3.428 8.179 11.108 0.2623 -0.4057 -0.2268 2160TIP3 OH263053 2.830 11.418 12.363 0.1596 -0.5019 -0.7989 2160TIP3 H163054 2.891 11.474 12.315 -0.2220 0.6333 -0.0185 2160TIP3 H263055 2.766 11.390 12.297 0.5213 -0.2401 -1.2674 2161TIP3 OH263056 4.221 9.725 11.168 -0.3665 0.3072 0.4168 2161TIP3 H163057 4.208 9.770 11.251 0.4457 1.2184 0.0803 2161TIP3 H263058 4.241 9.796 11.106 -1.0737 -0.3376 -0.5762 2162TIP3 OH263059 1.665 3.029 12.968 -0.3629 -0.4633 -0.1668 2162TIP3 H163060 1.572 3.051 12.980 0.0215 0.7552 0.6045 2162TIP3 H263061 1.711 3.112 12.969 0.9658 -1.1622 1.3388 2163TIP3 OH263062 4.974 5.240 10.956 -0.0294 -0.1755 0.1701 2163TIP3 H163063 5.015 5.295 10.889 -0.8004 2.1361 1.4938 2163TIP3 H263064 4.880 5.250 10.941 -0.1977 -1.9298 -0.1265 2164TIP3 OH263065 10.641 3.616 12.155 0.0191 0.0532 0.1150 2164TIP3 H163066 10.674 3.671 12.225 0.2900 1.6176 -1.1837 2164TIP3 H263067 10.546 3.627 12.159 0.0080 -0.1505 0.4543 2165TIP3 OH263068 4.172 11.880 3.015 0.0508 -0.0452 -0.4020 2165TIP3 H163069 4.148 11.848 3.102 -0.0707 0.8859 -0.0866 2165TIP3 H263070 4.099 11.936 2.989 -0.1290 -0.6808 -1.3119 2166TIP3 OH263071 0.036 0.793 11.748 0.3794 0.4442 0.7058 2166TIP3 H163072 -0.007 0.829 11.825 -1.5202 -1.4295 0.6024 2166TIP3 H263073 0.120 0.839 11.744 -1.0699 3.4231 1.6116 2167TIP3 OH263074 7.171 1.724 8.586 0.2342 -0.1471 -0.2776 2167TIP3 H163075 7.190 1.713 8.493 -2.2108 -2.0540 -0.6742 2167TIP3 H263076 7.184 1.817 8.602 0.2487 0.3348 -2.6571 2168TIP3 OH263077 2.058 8.675 10.736 -0.3307 0.0555 -0.5105 2168TIP3 H163078 1.987 8.696 10.797 0.2342 2.0777 -0.4610 2168TIP3 H263079 2.134 8.656 10.792 -0.3358 -0.1509 -0.5729 2169TIP3 OH263080 6.277 2.780 1.628 -0.0495 0.3135 0.1100 2169TIP3 H163081 6.365 2.764 1.663 0.3407 -1.0662 -1.3635 2169TIP3 H263082 6.220 2.780 1.705 0.7711 -2.4089 0.8452 2170TIP3 OH263083 11.753 7.874 0.892 0.3448 0.1305 0.4481 2170TIP3 H163084 11.752 7.952 0.836 -1.4948 -0.7747 -0.8964 2170TIP3 H263085 11.661 7.863 0.918 0.5432 -1.6785 0.4833 2171TIP3 OH263086 5.248 8.034 3.184 -0.0698 0.6236 -0.2550 2171TIP3 H163087 5.202 8.050 3.102 -1.9522 -1.2533 0.3611 2171TIP3 H263088 5.190 8.068 3.252 0.3902 0.0784 0.4315 2172TIP3 OH263089 1.713 11.380 12.336 0.4485 -0.3243 0.5970 2172TIP3 H163090 1.722 11.437 12.412 1.2673 0.9159 -0.3918 2172TIP3 H263091 1.653 11.311 12.365 -0.5485 0.9969 1.8500 2173TIP3 OH263092 1.803 1.336 11.555 -0.1219 0.6615 -0.0528 2173TIP3 H163093 1.840 1.399 11.617 2.1232 0.8710 -1.4800 2173TIP3 H263094 1.880 1.289 11.521 -1.6365 -2.5799 0.6160 2174TIP3 OH263095 8.707 4.480 8.147 0.0850 -0.1347 -0.3598 2174TIP3 H163096 8.645 4.524 8.205 -1.7278 -1.3819 -1.2478 2174TIP3 H263097 8.782 4.461 8.203 -0.3140 1.4093 0.7712 2175TIP3 OH263098 5.140 4.377 12.920 0.3412 0.3359 0.0392 2175TIP3 H163099 5.174 4.459 12.958 0.9997 0.5228 -0.9092 2175TIP3 H263100 5.048 4.396 12.902 1.1362 2.0540 -3.0725 2176TIP3 OH263101 4.698 6.413 3.645 0.1925 -0.6058 -0.2041 2176TIP3 H163102 4.711 6.324 3.612 2.2780 -0.1790 -0.6675 2176TIP3 H263103 4.663 6.461 3.570 -0.4964 -0.9280 -0.0901 2177TIP3 OH263104 3.487 3.764 2.198 -0.8309 0.1497 0.7906 2177TIP3 H163105 3.406 3.815 2.190 -1.7874 -1.1916 1.6527 2177TIP3 H263106 3.552 3.828 2.229 -0.1021 2.5471 -4.5219 2178TIP3 OH263107 0.468 0.690 1.186 0.7879 -0.1792 -0.2008 2178TIP3 H163108 0.385 0.739 1.181 0.6385 -0.5453 -2.9490 2178TIP3 H263109 0.442 0.598 1.184 1.2233 -0.3120 0.1127 2179TIP3 OH263110 0.863 9.492 11.676 0.0201 0.3663 -0.2733 2179TIP3 H163111 0.786 9.547 11.660 0.1169 0.5166 -0.2205 2179TIP3 H263112 0.938 9.550 11.661 0.1473 -0.0771 -1.4801 2180TIP3 OH263113 11.061 7.060 1.426 -0.0823 0.5802 -0.4974 2180TIP3 H163114 11.122 7.105 1.484 -0.1588 0.8480 -0.6228 2180TIP3 H263115 11.029 6.986 1.477 0.7798 0.1121 -0.6320 2181TIP3 OH263116 11.374 1.336 9.275 -0.1486 -0.6879 0.0646 2181TIP3 H163117 11.322 1.374 9.346 -2.6510 -1.6185 -1.1234 2181TIP3 H263118 11.452 1.301 9.318 -0.6223 0.5128 2.0240 2182TIP3 OH263119 2.475 10.362 3.972 0.1928 0.5569 -0.1534 2182TIP3 H163120 2.384 10.333 3.983 0.3361 0.2767 0.3132 2182TIP3 H263121 2.493 10.347 3.880 0.6186 -1.9484 0.2734 2183TIP3 OH263122 0.872 10.552 0.581 0.1542 0.6892 0.5851 2183TIP3 H163123 0.853 10.643 0.560 -0.2147 0.2081 -1.3568 2183TIP3 H263124 0.788 10.515 0.609 0.1355 0.7382 0.5927 2184TIP3 OH263125 7.128 7.047 1.441 -0.3439 0.8935 -0.0967 2184TIP3 H163126 7.154 6.957 1.418 -0.4728 0.6669 0.6117 2184TIP3 H263127 7.171 7.102 1.376 0.6945 0.4073 0.1570 2185TIP3 OH263128 11.247 3.696 12.323 -0.0650 -0.0319 0.1080 2185TIP3 H163129 11.302 3.687 12.246 -0.3758 -0.7928 -0.0384 2185TIP3 H263130 11.215 3.607 12.341 1.4281 -0.2274 2.1926 2186TIP3 OH263131 9.033 4.411 9.236 -0.3080 -0.1638 0.8004 2186TIP3 H163132 8.991 4.496 9.225 1.1706 0.6074 0.7811 2186TIP3 H263133 9.006 4.361 9.159 2.1334 1.8034 -1.6054 2187TIP3 OH263134 0.583 4.211 0.111 1.6890 0.3311 -0.0230 2187TIP3 H163135 0.498 4.184 0.078 2.3743 0.0618 -1.6649 2187TIP3 H263136 0.569 4.298 0.147 0.8490 0.5641 -0.8751 2188TIP3 OH263137 1.031 11.004 1.777 0.2505 0.1190 0.3611 2188TIP3 H163138 0.953 11.056 1.755 -0.7316 -0.4873 2.2524 2188TIP3 H263139 1.004 10.913 1.765 0.7794 -0.0879 0.7028 2189TIP3 OH263140 3.464 9.356 1.134 0.1004 -0.2544 0.2699 2189TIP3 H163141 3.411 9.327 1.059 2.3889 -2.5572 -0.6050 2189TIP3 H263142 3.497 9.442 1.107 -0.7062 -0.1582 -0.4723 2190TIP3 OH263143 3.719 8.153 10.187 -0.4252 -0.1145 0.4613 2190TIP3 H163144 3.747 8.207 10.261 0.5930 -0.2546 0.2017 2190TIP3 H263145 3.739 8.063 10.215 0.1700 -0.1528 -0.0528 2191TIP3 OH263146 8.336 5.695 10.096 -0.5045 0.1117 -0.0518 2191TIP3 H163147 8.318 5.707 10.189 1.4626 1.0355 0.2622 2191TIP3 H263148 8.367 5.605 10.090 -0.7103 0.0229 0.1747 2192TIP3 OH263149 3.771 2.895 0.058 -0.0609 -0.3641 -0.2167 2192TIP3 H163150 3.702 2.941 0.010 0.3211 0.2764 -0.1468 2192TIP3 H263151 3.735 2.884 0.147 -0.4647 -0.9013 -0.4358 2193TIP3 OH263152 2.210 11.757 10.756 0.2538 -1.0206 0.0968 2193TIP3 H163153 2.242 11.833 10.804 -0.7564 -0.1707 -0.5525 2193TIP3 H263154 2.289 11.718 10.718 0.6607 0.4202 -0.5938 2194TIP3 OH263155 6.058 10.427 1.036 0.0585 -0.0533 0.2197 2194TIP3 H163156 6.130 10.371 1.006 1.1004 1.1516 0.4032 2194TIP3 H263157 6.097 10.514 1.043 -1.3762 0.5799 0.5335 2195TIP3 OH263158 10.116 9.951 10.225 0.2297 0.0757 0.1585 2195TIP3 H163159 10.067 9.907 10.294 -0.9953 0.9845 -0.0784 2195TIP3 H263160 10.139 9.882 10.163 -2.4934 -0.1823 -0.7027 2196TIP3 OH263161 3.434 2.218 0.696 0.6461 -0.0258 -0.2180 2196TIP3 H163162 3.386 2.280 0.751 2.3783 1.1666 0.0207 2196TIP3 H263163 3.407 2.240 0.607 0.7990 0.6833 -0.0967 2197TIP3 OH263164 3.473 11.539 9.605 -0.3464 -0.2253 -0.1529 2197TIP3 H163165 3.485 11.476 9.534 0.3095 1.0130 -1.1980 2197TIP3 H263166 3.503 11.494 9.684 3.4357 -0.1444 -1.3531 2198TIP3 OH263167 9.719 2.172 11.605 0.0447 0.2344 0.0776 2198TIP3 H163168 9.642 2.224 11.630 0.3757 2.1144 -2.3867 2198TIP3 H263169 9.793 2.230 11.626 0.5562 -0.0942 -0.7959 2199TIP3 OH263170 8.045 1.641 2.474 -0.2871 0.0948 0.1061 2199TIP3 H163171 8.122 1.636 2.418 0.3064 0.0365 0.9016 2199TIP3 H263172 8.074 1.602 2.557 -1.5680 -1.1361 -0.0041 2200TIP3 OH263173 1.854 6.052 10.048 0.3560 0.1933 -0.3301 2200TIP3 H163174 1.783 6.087 10.103 0.1164 -1.6342 0.6094 2200TIP3 H263175 1.905 5.997 10.108 -0.5891 -2.8454 -2.0997 2201TIP3 OH263176 2.713 9.908 12.200 0.1797 -0.3306 -0.0944 2201TIP3 H163177 2.624 9.915 12.167 0.6417 0.3571 -1.2620 2201TIP3 H263178 2.764 9.968 12.146 1.5938 -1.6560 -0.3405 2202TIP3 OH263179 10.871 8.038 0.839 0.4153 0.0132 0.1891 2202TIP3 H163180 10.817 8.024 0.917 -1.3210 0.2952 -0.9204 2202TIP3 H263181 10.844 7.970 0.778 1.6297 -0.0883 -0.2704 2203TIP3 OH263182 10.039 10.211 10.206 0.4021 -0.2976 0.3328 2203TIP3 H163183 10.082 10.272 10.267 -0.7328 0.2663 0.5963 2203TIP3 H263184 10.070 10.124 10.233 1.3665 0.0836 0.5068 2204TIP3 OH263185 0.210 3.355 11.424 -0.0728 0.6131 -0.2673 2204TIP3 H163186 0.245 3.312 11.346 3.7562 0.4399 1.3041 2204TIP3 H263187 0.209 3.448 11.402 2.8268 0.7896 -0.1078 2205TIP3 OH263188 1.707 9.106 2.176 -0.2925 0.0620 -0.0123 2205TIP3 H163189 1.649 9.081 2.104 0.7352 -0.2505 -0.7516 2205TIP3 H263190 1.652 9.100 2.254 -2.0118 2.3604 -0.9324 2206TIP3 OH263191 0.434 4.920 1.121 -0.2436 -0.6635 0.1250 2206TIP3 H163192 0.403 4.963 1.041 -0.8210 -1.2877 0.0061 2206TIP3 H263193 0.460 4.833 1.092 1.9985 -0.0662 0.1545 2207TIP3 OH263194 8.637 1.715 10.546 0.0500 -0.2430 0.0843 2207TIP3 H163195 8.601 1.727 10.458 0.6469 1.8982 0.0793 2207TIP3 H263196 8.621 1.623 10.566 -0.2846 -0.7305 -2.1755 2208TIP3 OH263197 8.882 5.884 3.776 0.6502 -0.0597 -0.0528 2208TIP3 H163198 8.929 5.817 3.727 0.0575 -2.1159 2.0106 2208TIP3 H263199 8.817 5.835 3.827 -1.5435 2.3478 -0.3339 2209TIP3 OH263200 8.879 11.636 0.366 -0.0752 -0.3546 -0.2926 2209TIP3 H163201 8.792 11.653 0.401 -0.1138 -1.7744 0.3970 2209TIP3 H263202 8.938 11.681 0.427 -0.2672 -0.6003 0.0803 2210TIP3 OH263203 0.443 11.717 12.560 0.4995 -0.3964 -0.7447 2210TIP3 H163204 0.490 11.789 12.601 1.1122 -0.5156 -1.2104 2210TIP3 H263205 0.358 11.715 12.603 0.3131 0.8734 -1.0349 2211TIP3 OH263206 3.970 5.549 0.464 0.0708 0.2608 -0.2262 2211TIP3 H163207 3.989 5.569 0.372 -1.3468 1.0303 -0.3785 2211TIP3 H263208 3.908 5.617 0.491 1.1345 0.5853 1.5784 2212TIP3 OH263209 4.617 6.129 9.531 -0.1316 -0.2768 -0.2726 2212TIP3 H163210 4.536 6.089 9.499 -0.6061 -0.5139 1.1570 2212TIP3 H263211 4.659 6.164 9.453 -0.7269 -1.7389 -1.2912 2213TIP3 OH263212 0.434 10.547 11.622 -0.0947 0.1958 -0.3386 2213TIP3 H163213 0.452 10.482 11.554 -1.7621 -1.1940 0.4838 2213TIP3 H263214 0.372 10.607 11.581 -0.3385 -0.0696 -0.3595 2214TIP3 OH263215 11.794 10.498 9.567 0.4474 -0.6941 0.2249 2214TIP3 H163216 11.723 10.520 9.628 2.1276 1.1822 1.6425 2214TIP3 H263217 11.839 10.581 9.550 1.3435 -1.5420 -1.9313 2215TIP3 OH263218 10.015 5.727 2.293 0.0811 0.1644 0.2798 2215TIP3 H163219 10.081 5.682 2.345 1.0455 0.5977 -0.5340 2215TIP3 H263220 9.977 5.659 2.238 0.2404 0.0178 0.3527 2216TIP3 OH263221 2.942 9.757 12.202 0.1297 0.4404 0.4492 2216TIP3 H163222 2.907 9.672 12.176 1.4024 0.0418 0.0171 2216TIP3 H263223 2.864 9.813 12.207 -0.5039 -0.2033 -1.3337 2217TIP3 OH263224 10.348 5.619 4.447 0.4349 0.0072 0.6913 2217TIP3 H163225 10.425 5.657 4.405 0.2108 -0.4775 -0.2055 2217TIP3 H263226 10.274 5.668 4.411 0.0274 -2.0418 -1.5288 2218TIP3 OH263227 10.862 9.802 12.929 -0.0302 0.4075 -0.5211 2218TIP3 H163228 10.902 9.764 12.851 -1.4963 -3.1269 0.2265 2218TIP3 H263229 10.779 9.839 12.898 -0.6324 -1.0300 -0.7129 2219TIP3 OH263230 3.737 10.394 12.057 -0.4960 -0.0587 0.5382 2219TIP3 H163231 3.769 10.303 12.063 -0.8668 -0.4451 -2.0525 2219TIP3 H263232 3.816 10.447 12.066 -0.4967 -0.3837 4.3084 2220TIP3 OH263233 6.575 1.242 4.982 -0.3208 0.1507 -0.2879 2220TIP3 H163234 6.603 1.192 5.059 2.4249 -0.5334 -1.6409 2220TIP3 H263235 6.508 1.188 4.941 -2.1666 0.7205 1.7353 2221TIP3 OH263236 9.155 1.547 12.747 -0.2117 -0.1401 -0.4954 2221TIP3 H163237 9.238 1.588 12.773 -0.3307 -1.4122 2.1309 2221TIP3 H263238 9.179 1.489 12.675 0.8968 0.5864 -0.7413 2222TIP3 OH263239 2.479 6.044 1.280 -0.3804 -0.1396 -0.0863 2222TIP3 H163240 2.384 6.039 1.275 -0.5209 2.1595 -0.8118 2222TIP3 H263241 2.510 6.007 1.198 -0.6709 -0.4969 -0.0331 2223TIP3 OH263242 5.183 1.596 9.528 0.1522 -0.1198 -0.4541 2223TIP3 H163243 5.278 1.602 9.517 0.1042 0.4117 -0.5882 2223TIP3 H263244 5.168 1.611 9.621 0.1284 0.7465 -0.5886 2224TIP3 OH263245 5.631 6.999 1.292 0.1692 -0.4710 -0.2262 2224TIP3 H163246 5.595 7.075 1.246 -1.6699 -0.5280 1.0063 2224TIP3 H263247 5.598 7.008 1.381 1.5373 -1.7102 0.4371 2225TIP3 OH263248 1.138 5.826 12.339 0.2994 -0.4474 -0.0016 2225TIP3 H163249 1.094 5.911 12.332 -0.6869 -0.9591 -0.3417 2225TIP3 H263250 1.209 5.830 12.275 -0.3925 -0.2512 -0.7753 2226TIP3 OH263251 2.176 7.196 3.777 0.2123 -0.0184 -0.3472 2226TIP3 H163252 2.192 7.280 3.733 0.6869 0.2108 0.2382 2226TIP3 H263253 2.254 7.144 3.758 1.3765 0.7849 1.7886 2227TIP3 OH263254 11.200 3.923 12.564 0.0635 -0.5536 0.5569 2227TIP3 H163255 11.248 3.917 12.482 -1.6498 2.4448 -0.7964 2227TIP3 H263256 11.233 4.002 12.606 -2.5212 0.7796 0.2745 2228TIP3 OH263257 4.852 8.425 8.202 -0.2906 0.5458 -0.1343 2228TIP3 H163258 4.853 8.520 8.217 0.4653 0.5795 -0.3866 2228TIP3 H263259 4.902 8.413 8.122 1.9246 -0.3033 1.2886 2229TIP3 OH263260 0.931 6.760 0.259 -0.6934 -0.4849 0.3969 2229TIP3 H163261 0.917 6.755 0.164 -0.7732 -1.0398 0.4362 2229TIP3 H263262 0.968 6.847 0.273 1.2485 -1.1352 -0.3955 2230TIP3 OH263263 8.934 4.630 1.657 0.1268 -0.3874 0.0060 2230TIP3 H163264 8.927 4.617 1.562 -0.3163 -0.2313 0.0145 2230TIP3 H263265 9.027 4.649 1.671 0.2542 -0.7191 -0.3563 2231TIP3 OH263266 7.164 1.931 8.878 -0.0476 0.5600 0.5527 2231TIP3 H163267 7.169 1.940 8.783 -1.3842 -0.0808 0.4108 2231TIP3 H263268 7.121 2.012 8.908 2.2125 1.7370 0.8594 2232TIP3 OH263269 11.053 3.033 1.898 -0.1843 -0.4728 -0.1192 2232TIP3 H163270 11.042 2.966 1.965 1.7805 -1.4020 -0.6823 2232TIP3 H263271 11.101 3.104 1.943 0.4425 -0.7634 -0.3224 2233TIP3 OH263272 4.230 11.763 10.089 0.9877 -0.1936 0.0377 2233TIP3 H163273 4.266 11.818 10.159 -0.1895 -0.4334 0.8541 2233TIP3 H263274 4.219 11.677 10.129 0.5793 -0.4092 -0.5234 2234TIP3 OH263275 1.148 5.517 2.067 0.0768 -0.2319 0.2707 2234TIP3 H163276 1.188 5.490 1.984 -0.3450 0.8451 -0.2997 2234TIP3 H263277 1.110 5.437 2.102 -0.1910 -0.6084 -0.8319 2235TIP3 OH263278 2.465 2.384 11.223 1.1009 0.9210 0.0332 2235TIP3 H163279 2.403 2.343 11.162 1.1622 1.3991 -0.3554 2235TIP3 H263280 2.412 2.446 11.273 0.6593 -0.7575 1.7737 2236TIP3 OH263281 8.745 7.766 12.980 0.6948 -0.0326 0.2339 2236TIP3 H163282 8.780 7.795 12.896 1.0976 0.4757 0.5712 2236TIP3 H263283 8.759 7.840 13.039 1.1104 -0.6573 0.9429 2237TIP3 OH263284 4.464 8.932 3.912 0.3226 0.1828 0.0638 2237TIP3 H163285 4.395 8.980 3.958 -1.1151 -2.3598 0.8029 2237TIP3 H263286 4.544 8.955 3.958 0.2920 4.1454 -1.5456 2238TIP3 OH263287 2.801 9.361 10.522 -0.0198 -0.0227 0.1815 2238TIP3 H163288 2.761 9.390 10.440 0.4910 0.3935 0.0688 2238TIP3 H263289 2.815 9.442 10.572 -2.0715 -0.4267 1.5222 2239TIP3 OH263290 8.173 10.158 2.501 0.1861 -0.6713 -0.1951 2239TIP3 H163291 8.162 10.237 2.448 0.3702 -0.8953 -0.5732 2239TIP3 H263292 8.263 10.162 2.532 0.1220 -0.6146 -0.0156 2240TIP3 OH263293 7.523 11.868 8.330 -0.4319 -0.1756 -0.3004 2240TIP3 H163294 7.613 11.845 8.353 -0.7443 -2.5593 -1.1304 2240TIP3 H263295 7.499 11.805 8.261 -2.0750 1.6937 -1.5405 2241TIP3 OH263296 6.372 3.314 2.954 -1.0371 0.4526 0.9112 2241TIP3 H163297 6.443 3.377 2.968 -1.9000 1.4332 0.9608 2241TIP3 H263298 6.332 3.304 3.041 -0.4800 -0.7174 1.0574 2242TIP3 OH263299 4.127 11.124 9.917 -0.6014 0.4096 0.8293 2242TIP3 H163300 4.147 11.052 9.977 0.0057 0.3253 0.5281 2242TIP3 H263301 4.078 11.187 9.970 -0.0800 0.3291 1.4067 2243TIP3 OH263302 9.952 8.348 2.036 0.3695 0.2419 0.3933 2243TIP3 H163303 9.939 8.260 2.071 -1.5101 -0.9889 -2.9191 2243TIP3 H263304 9.867 8.373 2.001 1.7059 1.6997 -2.1416 2244TIP3 OH263305 0.401 7.703 3.691 0.5169 -0.0177 0.0507 2244TIP3 H163306 0.475 7.763 3.693 0.3426 0.1894 1.3212 2244TIP3 H263307 0.440 7.616 3.691 0.7614 0.0916 0.0248 2245TIP3 OH263308 6.570 0.185 3.748 -0.2000 0.1433 -0.0140 2245TIP3 H163309 6.646 0.127 3.749 -0.1247 0.2439 0.4329 2245TIP3 H263310 6.495 0.126 3.754 -0.1145 0.1027 0.7156 2246TIP3 OH263311 4.360 7.655 12.188 -0.2333 -0.1040 0.2524 2246TIP3 H163312 4.330 7.715 12.120 1.4894 3.4552 2.3093 2246TIP3 H263313 4.283 7.641 12.243 -1.0173 -1.0712 -1.0272 2247TIP3 OH263314 0.187 9.473 3.439 -0.3801 0.3138 0.1274 2247TIP3 H163315 0.217 9.435 3.521 -0.9600 0.3865 0.3753 2247TIP3 H263316 0.141 9.402 3.395 0.8968 -0.0711 -0.6710 2248TIP3 OH263317 0.896 6.731 1.919 0.0064 -0.3578 0.4775 2248TIP3 H163318 0.946 6.770 1.991 1.9927 0.8781 -1.4305 2248TIP3 H263319 0.955 6.665 1.882 0.0723 0.7213 -1.4825 2249TIP3 OH263320 11.105 6.497 0.114 -0.2940 -0.1576 -0.5831 2249TIP3 H163321 11.108 6.534 0.202 2.3021 -1.2964 -0.1256 2249TIP3 H263322 11.101 6.573 0.056 1.4631 0.7554 0.4293 2250TIP3 OH263323 2.618 2.513 0.565 0.6219 0.0354 0.1339 2250TIP3 H163324 2.693 2.551 0.610 -0.6708 0.9598 1.6683 2250TIP3 H263325 2.607 2.426 0.604 1.0081 -0.1753 -0.2290 2251TIP3 OH263326 6.311 8.052 4.458 -0.1059 0.2747 -0.7058 2251TIP3 H163327 6.381 7.993 4.430 -1.2287 -0.9572 -1.0794 2251TIP3 H263328 6.323 8.061 4.552 1.8392 1.8984 -1.0505 2252TIP3 OH263329 4.157 0.844 11.798 -0.0591 -0.3846 0.4867 2252TIP3 H163330 4.072 0.883 11.777 -0.0985 -0.6806 0.0693 2252TIP3 H263331 4.180 0.880 11.883 -0.8446 -0.6948 0.8415 2253TIP3 OH263332 4.494 3.102 0.994 0.2308 0.3947 0.1204 2253TIP3 H163333 4.551 3.037 1.036 0.0444 -0.0696 -0.3254 2253TIP3 H263334 4.406 3.064 1.002 -0.1800 1.5833 1.7282 2254TIP3 OH263335 1.917 8.613 10.332 -0.0434 0.3111 -0.5617 2254TIP3 H163336 1.928 8.546 10.265 -0.4790 -0.3847 0.0418 2254TIP3 H263337 1.998 8.609 10.382 -0.6177 -0.7858 0.3435 2255TIP3 OH263338 4.126 2.178 3.551 -0.5693 0.6707 -0.3061 2255TIP3 H163339 4.178 2.221 3.483 -1.1113 0.3221 -0.9515 2255TIP3 H263340 4.092 2.250 3.604 1.7814 0.8725 1.0789 2256TIP3 OH263341 1.193 10.002 0.026 0.2331 0.8901 -0.0653 2256TIP3 H163342 1.098 10.017 0.026 0.5562 3.5486 0.5429 2256TIP3 H263343 1.204 9.917 0.068 -1.9533 -0.6223 -2.2681 2257TIP3 OH263344 8.584 10.001 0.236 -0.6421 -0.1610 0.6461 2257TIP3 H163345 8.650 9.938 0.207 -0.3787 0.1925 0.4720 2257TIP3 H263346 8.503 9.950 0.238 -0.4918 -0.4317 0.1968 2258TIP3 OH263347 11.242 4.863 3.630 0.5509 -0.4076 0.0647 2258TIP3 H163348 11.283 4.789 3.674 0.6474 -0.8526 -0.7600 2258TIP3 H263349 11.297 4.938 3.652 1.0222 -0.7589 0.0884 2259TIP3 OH263350 3.844 0.712 9.355 -0.0262 0.4382 -0.3848 2259TIP3 H163351 3.772 0.661 9.319 1.1788 -1.3549 -0.3513 2259TIP3 H263352 3.804 0.767 9.422 -1.7430 1.3304 -2.0453 2260TIP3 OH263353 11.857 8.107 1.123 0.3753 -0.0784 0.1939 2260TIP3 H163354 11.883 8.015 1.127 -0.0030 -0.2780 -1.4028 2260TIP3 H263355 11.827 8.120 1.033 2.4989 2.1486 -0.3224 2261TIP3 OH263356 8.782 1.391 12.728 0.0414 0.0847 -0.4617 2261TIP3 H163357 8.760 1.370 12.818 1.1093 -1.1198 -0.4554 2261TIP3 H263358 8.699 1.420 12.689 -0.7366 -0.7545 0.5128 2262TIP3 OH263359 7.690 2.167 2.107 -0.1057 0.2912 0.0868 2262TIP3 H163360 7.782 2.146 2.124 -0.0553 1.1494 0.9865 2262TIP3 H263361 7.689 2.198 2.016 0.1443 -1.5866 -0.5892 2263TIP3 OH263362 4.676 3.478 11.873 0.4593 0.0518 0.5220 2263TIP3 H163363 4.641 3.548 11.928 1.3873 -0.3447 1.6482 2263TIP3 H263364 4.770 3.478 11.891 0.7276 -0.3583 -0.7745 2264TIP3 OH263365 1.467 10.095 3.215 -0.0579 0.2389 0.2619 2264TIP3 H163366 1.553 10.073 3.179 -0.9053 -2.6693 -0.2341 2264TIP3 H263367 1.456 10.035 3.288 -1.0504 1.6821 1.3387 2265TIP3 OH263368 11.202 3.263 12.636 0.4863 -0.4496 -0.2724 2265TIP3 H163369 11.205 3.345 12.687 1.2438 -0.4440 -0.3138 2265TIP3 H263370 11.227 3.195 12.699 0.5231 -0.5632 -0.4109 2266TIP3 OH263371 1.780 1.769 3.165 -0.0423 0.0160 0.1178 2266TIP3 H163372 1.715 1.838 3.178 1.6762 1.6578 0.4975 2266TIP3 H263373 1.794 1.768 3.070 0.1492 0.4125 0.1400 2267TIP3 OH263374 1.863 10.122 1.337 0.1847 -0.2716 0.1087 2267TIP3 H163375 1.938 10.162 1.292 -1.3533 1.1019 -1.3899 2267TIP3 H263376 1.846 10.179 1.411 0.5023 -0.4855 0.3480 2268TIP3 OH263377 11.635 11.050 1.619 -0.1919 -0.2917 0.4179 2268TIP3 H163378 11.689 11.078 1.692 1.3257 -0.9380 -0.4085 2268TIP3 H263379 11.697 11.032 1.548 -1.2088 -3.4693 0.1607 2269TIP3 OH263380 11.089 8.057 2.482 0.1889 -0.5811 -0.4967 2269TIP3 H163381 11.118 8.095 2.399 0.2061 -1.5135 -0.9216 2269TIP3 H263382 11.163 8.072 2.542 1.1158 -1.9084 -1.2613 2270TIP3 OH263383 8.436 9.588 1.500 0.0893 0.0584 0.0070 2270TIP3 H163384 8.439 9.655 1.432 -0.7764 -0.9540 -1.0935 2270TIP3 H263385 8.479 9.627 1.575 0.8845 1.3106 -1.0549 2271TIP3 OH263386 1.528 3.805 0.830 -0.5863 -0.1678 -0.6417 2271TIP3 H163387 1.556 3.721 0.793 -2.1811 -0.8780 -0.2948 2271TIP3 H263388 1.500 3.784 0.919 -0.5134 0.8306 -0.3745 2272TIP3 OH263389 6.933 6.116 3.724 -0.2337 0.4251 0.2191 2272TIP3 H163390 7.016 6.086 3.687 -0.2310 -0.0888 0.6304 2272TIP3 H263391 6.951 6.130 3.817 -1.1031 -1.7092 0.7577 2273TIP3 OH263392 10.986 4.850 3.573 0.0494 0.5512 0.6806 2273TIP3 H163393 10.968 4.760 3.547 -0.5473 0.4118 1.5402 2273TIP3 H263394 11.080 4.850 3.592 0.7196 0.8797 -2.2259 2274TIP3 OH263395 4.023 7.159 12.408 -0.0411 0.2082 0.2639 2274TIP3 H163396 3.962 7.088 12.426 -0.0483 0.4174 1.1025 2274TIP3 H263397 4.081 7.124 12.340 -1.5879 0.3016 -1.1610 2275TIP3 OH263398 7.975 11.506 0.909 -0.1746 -0.5874 0.2041 2275TIP3 H163399 7.966 11.448 0.985 3.0627 -1.2089 0.2523 2275TIP3 H263400 7.952 11.593 0.943 -1.7303 -1.2737 1.0407 2276TIP3 OH263401 7.932 10.516 9.021 -1.0495 -0.3388 0.7186 2276TIP3 H163402 7.952 10.430 9.059 -1.6590 -0.5672 0.5429 2276TIP3 H263403 7.841 10.508 8.993 -1.0313 0.2896 0.4787 2277TIP3 OH263404 11.782 11.114 2.491 -0.2818 0.7942 -0.2004 2277TIP3 H163405 11.775 11.161 2.575 0.0709 1.5383 -0.5733 2277TIP3 H263406 11.701 11.065 2.484 -0.3657 0.8231 0.5252 2278TIP3 OH263407 11.706 8.791 9.976 0.3637 -0.2953 0.1536 2278TIP3 H163408 11.771 8.838 9.923 -0.0613 -3.0435 -3.1481 2278TIP3 H263409 11.757 8.747 10.043 1.3442 0.9395 0.2483 2279TIP3 OH263410 10.229 5.912 11.126 -0.0650 0.0709 0.0541 2279TIP3 H163411 10.290 5.932 11.054 0.0976 -1.0909 -0.1440 2279TIP3 H263412 10.158 5.976 11.115 -0.1223 -0.1927 -1.2423 2280TIP3 OH263413 2.032 0.236 12.041 0.1502 -0.0124 0.4430 2280TIP3 H163414 2.013 0.241 11.947 3.3266 1.7182 -0.2596 2280TIP3 H263415 2.017 0.325 12.073 0.5323 -0.2337 1.2640 2281TIP3 OH263416 2.163 10.697 0.533 -0.8981 -0.1695 -0.2841 2281TIP3 H163417 2.170 10.644 0.453 -0.0090 -2.2845 1.1294 2281TIP3 H263418 2.234 10.760 0.526 0.1668 -1.3427 -0.4928 2282TIP3 OH263419 10.321 1.947 1.122 0.0963 -0.4994 0.0938 2282TIP3 H163420 10.255 1.967 1.056 -0.4252 -0.9945 0.4619 2282TIP3 H263421 10.290 1.868 1.165 1.2102 -1.0631 -0.0983 2283TIP3 OH263422 8.164 3.250 3.657 0.2905 -0.4039 -0.0815 2283TIP3 H163423 8.227 3.221 3.723 -0.7377 -1.0106 0.6605 2283TIP3 H263424 8.078 3.239 3.698 -0.2623 2.6741 -0.1284 2284TIP3 OH263425 8.651 5.476 5.065 -0.4020 0.2309 0.2255 2284TIP3 H163426 8.718 5.529 5.022 0.0390 0.1375 0.7785 2284TIP3 H263427 8.569 5.502 5.024 0.0843 -0.4517 -1.2742 2285TIP3 OH263428 2.786 11.296 1.395 -0.5001 -0.0213 -0.0246 2285TIP3 H163429 2.791 11.389 1.371 -0.5854 0.0149 0.0961 2285TIP3 H263430 2.862 11.281 1.450 -1.1065 0.2577 0.8996 2286TIP3 OH263431 0.738 10.209 5.077 -0.2043 0.4860 -0.1215 2286TIP3 H163432 0.790 10.135 5.111 -1.4632 -0.4364 -0.1334 2286TIP3 H263433 0.772 10.285 5.123 0.0914 -0.3278 1.0579 2287TIP3 OH263434 3.342 3.744 0.177 -0.0456 -0.2618 -0.4360 2287TIP3 H163435 3.410 3.731 0.111 -0.7724 -4.4232 -0.6420 2287TIP3 H263436 3.389 3.738 0.261 0.0919 -1.5518 -0.5864 2288TIP3 OH263437 8.362 1.291 1.602 -0.7412 -0.8400 0.2069 2288TIP3 H163438 8.433 1.240 1.565 -1.2522 0.0528 -2.1756 2288TIP3 H263439 8.283 1.242 1.580 -1.0817 -0.1574 -0.1140 2289TIP3 OH263440 11.387 10.894 0.796 0.2848 -0.8054 0.0602 2289TIP3 H163441 11.395 10.987 0.817 -0.2174 -0.4889 -1.1070 2289TIP3 H263442 11.386 10.890 0.701 -1.6314 -1.8216 0.0718 2290TIP3 OH263443 3.845 4.342 2.361 -0.0816 0.3713 0.0323 2290TIP3 H163444 3.839 4.344 2.265 0.0359 -1.6850 -0.0653 2290TIP3 H263445 3.843 4.434 2.387 -1.1664 0.9463 -1.8708 2291TIP3 OH263446 3.708 1.496 0.356 -0.2917 0.9242 -0.0369 2291TIP3 H163447 3.722 1.590 0.367 -1.1730 1.0832 -0.2504 2291TIP3 H263448 3.771 1.455 0.416 -1.4171 1.6790 1.7124 2292TIP3 OH263449 2.844 10.904 9.945 0.2529 0.0518 -0.0990 2292TIP3 H163450 2.851 10.951 9.862 0.2069 0.7463 0.2824 2292TIP3 H263451 2.753 10.916 9.972 -0.6806 -2.8759 -1.4888 2293TIP3 OH263452 6.566 3.549 12.648 -0.1919 -0.5342 0.2577 2293TIP3 H163453 6.528 3.591 12.571 -0.4697 -0.1041 0.6258 2293TIP3 H263454 6.661 3.551 12.632 -0.3082 -1.9515 -0.8308 2294TIP3 OH263455 3.562 11.543 2.008 -0.3372 -0.1068 0.0391 2294TIP3 H163456 3.573 11.455 2.042 1.1358 0.1262 0.2212 2294TIP3 H263457 3.632 11.594 2.050 0.0173 0.7223 -1.4794 2295TIP3 OH263458 8.500 3.424 12.812 0.5559 0.2747 -0.2920 2295TIP3 H163459 8.473 3.373 12.889 -2.9573 -2.5360 -2.9792 2295TIP3 H263460 8.582 3.383 12.784 0.5424 -0.3391 0.5179 2296TIP3 OH263461 0.180 1.460 3.975 0.4680 0.0951 0.1990 2296TIP3 H163462 0.180 1.385 3.916 -0.5264 -0.3332 0.7110 2296TIP3 H263463 0.273 1.480 3.989 0.7792 -1.3770 0.4590 2297TIP3 OH263464 4.653 8.114 11.324 -0.0618 0.9910 -0.4966 2297TIP3 H163465 4.713 8.188 11.317 -0.4324 1.3046 -0.3962 2297TIP3 H263466 4.646 8.098 11.418 0.8979 0.0924 -0.5559 2298TIP3 OH263467 1.259 9.392 2.891 -0.1738 -0.6648 0.1762 2298TIP3 H163468 1.308 9.315 2.919 -0.8165 -0.4595 1.9411 2298TIP3 H263469 1.228 9.369 2.803 0.0101 -2.2369 0.4978 2299TIP3 OH263470 9.378 8.880 2.771 0.3985 -0.5633 0.1967 2299TIP3 H163471 9.299 8.856 2.722 -1.2895 -0.7304 2.8175 2299TIP3 H263472 9.412 8.956 2.724 -0.2593 -1.5342 -2.0234 2300TIP3 OH263473 5.617 4.234 12.745 -0.3476 0.4293 0.4753 2300TIP3 H163474 5.586 4.174 12.677 -2.4414 0.9408 0.9029 2300TIP3 H263475 5.662 4.178 12.808 0.1373 -0.2772 -0.4726 2301TIP3 OH263476 5.672 6.583 0.143 0.2786 0.3380 0.3657 2301TIP3 H163477 5.686 6.523 0.217 -0.0951 1.7494 1.6483 2301TIP3 H263478 5.583 6.616 0.156 0.0620 0.3045 -0.9645 2302TIP3 OH263479 4.457 6.356 0.515 -0.2801 -0.2890 0.1458 2302TIP3 H163480 4.413 6.279 0.480 -1.6397 0.1933 0.7142 2302TIP3 H263481 4.503 6.324 0.593 -0.4832 -0.6089 0.1349 2303TIP3 OH263482 1.588 9.442 5.156 0.0151 -0.3193 0.3419 2303TIP3 H163483 1.613 9.396 5.076 1.5504 0.7850 0.1314 2303TIP3 H263484 1.563 9.373 5.217 -1.2430 -1.1684 -1.0919 2304TIP3 OH263485 6.130 3.473 0.022 0.7091 0.0901 -0.2594 2304TIP3 H163486 6.173 3.518 0.095 -1.6207 1.2783 0.5012 2304TIP3 H263487 6.087 3.398 0.062 1.7778 -0.9307 -0.9577 2305TIP3 OH263488 3.756 10.771 1.716 -0.0238 0.3453 -0.9587 2305TIP3 H163489 3.823 10.834 1.741 -1.1054 1.0051 0.4521 2305TIP3 H263490 3.797 10.717 1.648 0.3456 3.7518 -3.7368 2306TIP3 OH263491 10.973 0.173 11.922 -0.9265 0.6421 -0.4457 2306TIP3 H163492 10.886 0.134 11.928 -0.9254 0.4136 -1.6926 2306TIP3 H263493 10.957 0.267 11.911 -1.0626 0.5258 -1.3753 2307TIP3 OH263494 2.256 0.672 8.767 0.4402 -0.1638 0.5000 2307TIP3 H163495 2.279 0.594 8.818 1.1161 -1.4018 -1.5665 2307TIP3 H263496 2.322 0.737 8.791 1.1880 -0.9620 0.6369 2308TIP3 OH263497 11.570 10.808 1.860 0.1373 0.5088 -0.4128 2308TIP3 H163498 11.623 10.849 1.929 2.6778 -1.8499 -0.8351 2308TIP3 H263499 11.612 10.835 1.779 -1.0023 0.7879 -0.9254 2309TIP3 OH263500 5.780 11.509 10.551 -0.2926 0.0334 -0.1880 2309TIP3 H163501 5.771 11.590 10.600 -0.0625 -0.9790 1.6358 2309TIP3 H263502 5.696 11.464 10.563 0.7423 -1.5308 1.8707 2310TIP3 OH263503 10.617 3.354 2.550 0.0567 0.5228 -0.0962 2310TIP3 H163504 10.604 3.307 2.633 2.2220 -0.0303 -0.0090 2310TIP3 H263505 10.704 3.394 2.559 0.1001 0.9134 -1.8936 2311TIP3 OH263506 0.299 4.063 12.782 0.1219 -0.5232 -0.0836 2311TIP3 H163507 0.227 4.023 12.734 0.9344 -0.1375 -1.7031 2311TIP3 H263508 0.355 3.989 12.807 -0.0293 -0.6950 -0.2468 2312TIP3 OH263509 0.090 11.238 12.325 0.0911 0.0994 -0.4015 2312TIP3 H163510 0.160 11.194 12.374 0.9624 -0.3178 -1.9632 2312TIP3 H263511 0.136 11.298 12.266 -0.9103 0.2931 -1.0085 2313TIP3 OH263512 8.088 4.160 1.533 -0.2852 0.2924 0.5344 2313TIP3 H163513 8.088 4.071 1.496 -1.2026 0.5901 -0.2282 2313TIP3 H263514 8.092 4.146 1.628 1.5838 -0.4974 0.3747 2314TIP3 OH263515 11.529 8.159 1.163 -0.1214 -0.2327 -0.4532 2314TIP3 H163516 11.558 8.168 1.072 -1.8980 -2.1136 -1.2665 2314TIP3 H263517 11.577 8.083 1.195 2.0823 1.5991 0.9614 2315TIP3 OH263518 5.167 6.649 9.862 0.8855 0.2677 -1.0206 2315TIP3 H163519 5.119 6.575 9.899 0.3966 0.1497 -1.8679 2315TIP3 H263520 5.185 6.705 9.937 -0.1342 0.0604 -0.5973 2316TIP3 OH263521 8.212 0.199 9.040 -0.0148 -0.4808 -0.2284 2316TIP3 H163522 8.155 0.200 8.963 0.5681 0.6484 -0.6592 2316TIP3 H263523 8.152 0.194 9.114 -0.6298 -0.3045 -0.7086 2317TIP3 OH263524 7.268 10.915 11.999 -0.0842 0.1781 -0.4399 2317TIP3 H163525 7.177 10.946 12.007 0.0639 0.6263 -0.4571 2317TIP3 H263526 7.270 10.866 11.918 -0.3011 0.2088 -0.4635 2318TIP3 OH263527 9.407 3.585 9.997 0.2062 -0.3708 0.3775 2318TIP3 H163528 9.321 3.561 9.962 -0.0344 0.9691 -0.0453 2318TIP3 H263529 9.469 3.555 9.931 -0.0443 -0.2596 0.0870 2319TIP3 OH263530 9.984 6.289 12.971 -0.2532 -0.3092 0.0157 2319TIP3 H163531 9.897 6.328 12.962 0.6439 1.8225 0.0749 2319TIP3 H263532 10.044 6.357 12.943 1.4617 -1.4681 0.6969 2320TIP3 OH263533 3.710 5.271 9.815 -0.1825 -0.4570 0.5299 2320TIP3 H163534 3.737 5.282 9.723 -0.2021 0.3142 0.6151 2320TIP3 H263535 3.637 5.331 9.826 0.1058 -0.2226 1.1774 2321TIP3 OH263536 8.165 10.251 0.453 0.8783 -0.3670 -0.2409 2321TIP3 H163537 8.146 10.287 0.540 1.7923 0.1865 -0.2619 2321TIP3 H263538 8.117 10.308 0.393 -0.8069 -1.5115 -0.0480 2322TIP3 OH263539 5.504 10.350 0.830 0.5577 -0.8764 -0.0882 2322TIP3 H163540 5.429 10.409 0.838 1.9881 0.9653 0.4282 2322TIP3 H263541 5.579 10.402 0.859 2.2127 -2.2804 -1.5677 2323TIP3 OH263542 3.064 5.867 7.987 0.0833 -0.1705 0.2957 2323TIP3 H163543 3.009 5.904 8.057 -0.8352 0.6538 -0.8315 2323TIP3 H263544 3.032 5.778 7.975 1.4742 -1.0030 2.1563 2324TIP3 OH263545 0.015 3.321 9.565 -0.2312 0.4751 0.2117 2324TIP3 H163546 -0.002 3.345 9.656 -0.8466 -1.7648 0.7411 2324TIP3 H263547 0.106 3.345 9.550 -0.3810 1.6986 1.0983 2325TIP3 OH263548 6.768 7.836 4.163 -0.6027 0.0617 -0.1291 2325TIP3 H163549 6.805 7.904 4.106 0.2108 -1.2229 -1.1817 2325TIP3 H263550 6.743 7.766 4.103 -0.4336 -1.0167 1.0329 2326TIP3 OH263551 1.271 1.625 10.382 -0.0745 -0.0019 -0.1959 2326TIP3 H163552 1.197 1.596 10.435 -0.8774 -0.5511 -1.5509 2326TIP3 H263553 1.295 1.710 10.418 -1.1749 0.0478 0.4645 2327TIP3 OH263554 10.234 8.140 9.144 -0.9151 -0.2972 -0.6119 2327TIP3 H163555 10.194 8.099 9.067 -0.1311 -0.8080 -0.7688 2327TIP3 H263556 10.282 8.068 9.187 -2.8331 -0.4452 1.4138 2328TIP3 OH263557 9.120 9.241 1.474 0.2041 0.2112 -0.2014 2328TIP3 H163558 9.133 9.192 1.393 0.0210 -1.1500 0.5464 2328TIP3 H263559 9.207 9.244 1.514 -0.3117 -2.8988 1.5319 2329TIP3 OH263560 1.684 2.108 9.597 -1.0938 -0.6316 -0.0738 2329TIP3 H163561 1.593 2.130 9.618 -1.7509 -0.1379 -2.9859 2329TIP3 H263562 1.683 2.014 9.578 -0.9369 -0.6912 0.2170 2330TIP3 OH263563 11.380 8.632 10.992 0.4760 -0.3373 0.3100 2330TIP3 H163564 11.373 8.633 10.896 0.8690 0.2256 0.2798 2330TIP3 H263565 11.445 8.700 11.012 -0.5646 0.4808 1.0520 2331TIP3 OH263566 9.058 6.131 0.149 -0.1944 0.2082 0.6614 2331TIP3 H163567 8.970 6.170 0.152 -0.0167 1.0216 6.4299 2331TIP3 H263568 9.043 6.038 0.162 -0.2673 0.3158 1.4040 2332TIP3 OH263569 4.278 4.683 11.229 -0.3032 0.6642 -0.3569 2332TIP3 H163570 4.222 4.701 11.304 -0.5579 1.0351 -0.6345 2332TIP3 H263571 4.234 4.723 11.155 -0.5957 -0.6124 -0.9046 2333TIP3 OH263572 5.777 0.846 9.495 0.0797 -0.0571 0.0508 2333TIP3 H163573 5.850 0.789 9.521 0.0952 0.1048 0.3655 2333TIP3 H263574 5.811 0.898 9.423 -0.1591 -0.9526 -0.7314 2334TIP3 OH263575 6.641 11.436 10.137 0.2197 -0.1858 0.2237 2334TIP3 H163576 6.688 11.519 10.134 -0.6367 0.2903 -1.7733 2334TIP3 H263577 6.654 11.398 10.049 0.3134 -2.0140 0.9807 2335TIP3 OH263578 6.495 6.746 9.069 -0.2333 0.0848 -0.6465 2335TIP3 H163579 6.472 6.744 9.162 -0.4180 1.6099 -0.6292 2335TIP3 H263580 6.582 6.786 9.066 0.7692 -2.0011 -1.0054 2336TIP3 OH263581 7.392 8.206 0.517 -0.2739 0.4477 0.4992 2336TIP3 H163582 7.480 8.230 0.487 -1.0336 0.6192 -1.8497 2336TIP3 H263583 7.405 8.169 0.604 1.9157 1.9459 0.8964 2337TIP3 OH263584 2.701 3.732 9.967 0.0951 -0.2069 -0.6228 2337TIP3 H163585 2.657 3.661 10.014 -1.8123 0.7209 -0.9185 2337TIP3 H263586 2.767 3.765 10.028 -1.3235 0.0085 0.8319 2338TIP3 OH263587 11.340 10.146 0.261 0.0164 0.1124 0.3852 2338TIP3 H163588 11.246 10.135 0.250 -0.0060 -0.6187 1.1840 2338TIP3 H263589 11.367 10.201 0.188 -1.3205 1.9213 1.1701 2339TIP3 OH263590 2.257 0.024 3.254 0.3208 -0.2483 0.1491 2339TIP3 H163591 2.352 0.018 3.269 0.3553 1.3469 0.8051 2339TIP3 H263592 2.218 -0.005 3.336 0.2310 -1.0171 -0.1616 2340TIP3 OH263593 4.468 10.920 9.928 -0.0683 1.0886 0.0904 2340TIP3 H163594 4.415 10.871 9.865 0.0568 1.4236 -0.2766 2340TIP3 H263595 4.527 10.854 9.965 0.0927 0.9622 -0.3912 2341TIP3 OH263596 6.516 0.339 0.961 -0.3277 0.6564 -0.6323 2341TIP3 H163597 6.443 0.369 1.015 0.0616 -1.3551 1.1712 2341TIP3 H263598 6.563 0.419 0.937 -1.3069 1.7452 0.8847 2342TIP3 OH263599 4.949 4.044 1.857 0.1275 0.6690 -0.3111 2342TIP3 H163600 4.951 3.949 1.847 2.4580 0.4281 1.5689 2342TIP3 H263601 4.930 4.058 1.949 -1.1881 2.1026 -0.7545 2343TIP3 OH263602 3.610 6.169 12.438 0.5674 -0.1644 0.5572 2343TIP3 H163603 3.643 6.109 12.371 0.0937 -0.9130 0.9921 2343TIP3 H263604 3.517 6.178 12.419 -0.0124 -1.9757 2.2912 2344TIP3 OH263605 8.297 1.970 3.689 -0.0994 0.1932 0.4481 2344TIP3 H163606 8.300 1.885 3.733 -1.5779 -0.3990 -0.5254 2344TIP3 H263607 8.331 1.954 3.601 -1.7675 0.2412 -0.2391 2345TIP3 OH263608 5.474 0.516 10.273 -0.3856 0.0044 0.1491 2345TIP3 H163609 5.476 0.498 10.367 1.2742 -1.1501 -0.0500 2345TIP3 H263610 5.462 0.611 10.267 0.0892 0.1767 1.5426 2346TIP3 OH263611 10.288 5.779 11.787 0.3173 0.2184 0.4103 2346TIP3 H163612 10.291 5.875 11.788 2.9116 0.2153 0.2265 2346TIP3 H263613 10.246 5.756 11.870 -1.0095 1.4875 0.1307 2347TIP3 OH263614 4.079 9.497 0.238 0.3860 0.4767 -0.4086 2347TIP3 H163615 4.126 9.448 0.306 -1.3262 1.0858 1.3122 2347TIP3 H263616 3.987 9.476 0.253 -0.1286 1.5588 -1.8168 2348TIP3 OH263617 6.874 3.938 1.194 0.2080 0.2716 -0.3370 2348TIP3 H163618 6.903 3.953 1.284 1.6084 -1.0643 -0.5141 2348TIP3 H263619 6.800 3.878 1.202 0.9326 -0.6089 -0.0997 2349TIP3 OH263620 11.795 2.871 3.793 0.1731 -0.1185 -0.2097 2349TIP3 H163621 11.706 2.839 3.778 0.0351 1.0250 -2.2242 2349TIP3 H263622 11.791 2.964 3.771 2.0898 -0.2799 -1.4710 2350TIP3 OH263623 2.448 1.054 0.107 0.1899 -0.6218 -0.4752 2350TIP3 H163624 2.381 1.072 0.041 0.5925 -0.4483 -0.8447 2350TIP3 H263625 2.426 1.112 0.180 0.0126 -0.4723 -0.6470 2351TIP3 OH263626 10.532 4.481 8.371 0.3628 -0.4707 -0.3231 2351TIP3 H163627 10.611 4.439 8.338 0.8214 0.2611 -0.1686 2351TIP3 H263628 10.543 4.573 8.350 -0.5097 -0.3746 -0.4123 2352TIP3 OH263629 0.132 9.199 10.941 -0.5111 0.1583 -0.3916 2352TIP3 H163630 0.215 9.211 10.896 -0.1766 1.3995 0.4980 2352TIP3 H263631 0.119 9.105 10.944 2.2750 -0.2836 1.8765 2353TIP3 OH263632 1.326 0.776 4.529 -0.2356 0.0069 0.1186 2353TIP3 H163633 1.274 0.721 4.587 0.5818 0.1713 1.0446 2353TIP3 H263634 1.262 0.828 4.481 -0.9732 -0.9707 0.0228 2354TIP3 OH263635 0.022 1.622 10.810 -0.5989 0.1613 -0.1707 2354TIP3 H163636 -0.053 1.681 10.820 -0.8840 -0.0236 -1.1230 2354TIP3 H263637 0.046 1.629 10.717 0.3135 -0.0876 0.0327 2355TIP3 OH263638 9.971 6.170 10.899 -0.2012 0.0086 -0.3175 2355TIP3 H163639 10.052 6.205 10.863 -1.0881 1.9386 -0.5414 2355TIP3 H263640 9.933 6.242 10.948 -0.5546 -1.6456 1.9820 2356TIP3 OH263641 1.469 9.688 11.677 -0.8207 -0.6011 -0.0975 2356TIP3 H163642 1.494 9.771 11.637 2.0005 -0.7418 1.1729 2356TIP3 H263643 1.390 9.709 11.727 1.3655 2.1603 2.5488 2357TIP3 OH263644 3.874 6.256 7.996 -0.0725 -0.2978 -0.5779 2357TIP3 H163645 3.838 6.270 8.083 0.1285 -1.4918 -0.2885 2357TIP3 H263646 3.809 6.295 7.937 -0.2148 0.4965 0.1029 2358TIP3 OH263647 1.115 11.501 9.341 -0.7134 0.1885 0.2254 2358TIP3 H163648 1.123 11.496 9.436 -0.2856 0.0583 0.1869 2358TIP3 H263649 1.172 11.430 9.308 0.9638 1.6483 -0.1824 2359TIP3 OH263650 9.121 11.742 4.373 -0.1692 0.0773 0.3763 2359TIP3 H163651 9.038 11.736 4.420 -0.2511 0.2443 0.2513 2359TIP3 H263652 9.117 11.825 4.327 0.6060 0.7207 1.4198 2360TIP3 OH263653 9.994 11.518 9.081 0.1602 0.0843 0.1418 2360TIP3 H163654 9.961 11.518 9.171 0.5191 -1.1004 0.2808 2360TIP3 H263655 10.085 11.491 9.088 0.7117 1.6640 -0.4241 2361TIP3 OH263656 8.271 7.239 0.271 0.5038 0.1120 -0.8044 2361TIP3 H163657 8.284 7.224 0.177 1.1984 3.7661 -1.4097 2361TIP3 H263658 8.206 7.308 0.276 -1.6940 -1.9382 1.6024 2362TIP3 OH263659 6.951 10.717 3.653 -0.5605 0.0288 -0.1672 2362TIP3 H163660 6.990 10.645 3.702 0.6231 -0.1446 -1.3022 2362TIP3 H263661 6.972 10.698 3.562 0.4137 2.1698 -0.4530 2363TIP3 OH263662 5.783 9.159 10.068 0.2836 -0.0503 -0.1130 2363TIP3 H163663 5.830 9.243 10.061 -1.8429 1.1584 -1.0666 2363TIP3 H263664 5.750 9.158 10.158 2.3168 -1.0833 0.6844 2364TIP3 OH263665 8.165 1.410 0.419 -0.5890 0.2945 0.2020 2364TIP3 H163666 8.169 1.502 0.445 0.8796 0.3653 -0.1519 2364TIP3 H263667 8.235 1.368 0.470 0.6714 -0.0385 -1.6892 2365TIP3 OH263668 9.565 9.728 1.671 0.3464 0.1617 0.3602 2365TIP3 H163669 9.514 9.692 1.743 -0.3943 -2.8422 -1.4858 2365TIP3 H263670 9.544 9.822 1.671 -1.1248 -0.0876 2.7689 2366TIP3 OH263671 3.230 6.731 1.197 -0.5710 0.0113 0.2394 2366TIP3 H163672 3.190 6.644 1.206 2.2444 -1.7473 -2.1891 2366TIP3 H263673 3.224 6.750 1.104 -0.7909 2.3127 0.6761 2367TIP3 OH263674 3.695 7.873 12.041 0.3327 0.1716 0.5051 2367TIP3 H163675 3.643 7.909 11.969 1.1133 -0.2392 -0.2759 2367TIP3 H263676 3.785 7.898 12.021 0.5984 -0.2144 1.1840 2368TIP3 OH263677 1.941 1.674 1.936 0.2875 -0.4264 -0.1149 2368TIP3 H163678 2.035 1.664 1.916 0.6698 0.3423 1.2240 2368TIP3 H263679 1.902 1.699 1.852 0.9788 -2.4333 -1.1020 2369TIP3 OH263680 1.402 2.094 2.608 0.6738 0.5270 0.1933 2369TIP3 H163681 1.354 2.013 2.626 1.1424 -0.0496 -1.0457 2369TIP3 H263682 1.345 2.163 2.641 0.1373 -0.2793 1.0270 2370TIP3 OH263683 8.813 6.661 11.517 0.2225 0.4277 -0.1248 2370TIP3 H163684 8.751 6.613 11.463 -0.7591 0.6541 0.7592 2370TIP3 H263685 8.871 6.594 11.553 0.0655 0.1300 -0.4249 2371TIP3 OH263686 10.690 4.363 12.383 -0.5864 -0.4048 0.0362 2371TIP3 H163687 10.669 4.407 12.465 1.9109 -2.4639 1.9766 2371TIP3 H263688 10.617 4.304 12.367 -0.7244 -0.5709 1.2354 2372TIP3 OH263689 0.904 0.003 11.278 0.1780 -0.5205 0.1839 2372TIP3 H163690 0.970 0.071 11.263 -1.2172 0.2841 -3.6115 2372TIP3 H263691 0.833 0.049 11.322 0.4540 -0.2857 0.3890 2373TIP3 OH263692 9.924 5.993 1.697 -0.1153 0.4628 -0.0752 2373TIP3 H163693 9.896 5.949 1.617 3.1403 -0.2910 -0.9626 2373TIP3 H263694 10.008 6.034 1.674 0.6510 0.7214 2.7831 2374TIP3 OH263695 8.400 11.162 2.186 0.2030 0.5067 0.0245 2374TIP3 H163696 8.417 11.255 2.205 -0.6844 0.9458 -1.1915 2374TIP3 H263697 8.440 11.148 2.100 -0.9326 0.1831 -0.4773 2375TIP3 OH263698 2.974 10.915 10.204 -0.5309 0.0700 -0.3732 2375TIP3 H163699 2.955 10.873 10.120 -0.8532 -0.0018 -0.2637 2375TIP3 H263700 2.911 10.987 10.210 -1.4289 -0.7773 0.4442 2376TIP3 OH263701 3.743 0.875 2.781 -0.2112 -0.3337 -0.7855 2376TIP3 H163702 3.705 0.817 2.848 1.5643 -0.5940 0.0597 2376TIP3 H263703 3.742 0.822 2.701 -0.7698 -0.6609 -0.5694 2377TIP3 OH263704 9.173 0.026 8.655 0.0972 -0.3041 0.1321 2377TIP3 H163705 9.116 -0.048 8.676 -1.0626 0.6871 0.5575 2377TIP3 H263706 9.118 0.084 8.603 0.5982 0.8399 0.8518 2378TIP3 OH263707 3.524 6.606 1.709 0.1753 -0.4434 0.5278 2378TIP3 H163708 3.570 6.640 1.632 1.2107 -1.1465 0.8086 2378TIP3 H263709 3.457 6.671 1.728 1.3117 0.8349 0.3286 2379TIP3 OH263710 4.992 11.328 12.516 0.3374 0.6095 -0.1260 2379TIP3 H163711 5.003 11.253 12.574 -0.4917 0.6816 0.1435 2379TIP3 H263712 4.911 11.369 12.546 -0.0917 0.6659 -1.3151 2380TIP3 OH263713 7.743 8.491 2.981 -0.6519 0.2493 0.4990 2380TIP3 H163714 7.712 8.581 2.967 0.2328 0.4608 -0.1100 2380TIP3 H263715 7.838 8.498 2.983 -0.4659 -0.9455 -1.6142 2381TIP3 OH263716 2.762 3.126 11.716 -0.0467 -0.6335 -0.6692 2381TIP3 H163717 2.737 3.035 11.736 0.6884 -0.8870 -0.8612 2381TIP3 H263718 2.713 3.179 11.778 1.1095 -1.3080 0.8759 2382TIP3 OH263719 11.826 2.452 3.501 0.0203 0.5513 -0.3743 2382TIP3 H163720 11.808 2.444 3.595 -2.4612 1.2747 -0.7255 2382TIP3 H263721 11.915 2.489 3.497 0.2630 0.3315 1.6565 2383TIP3 OH263722 0.606 10.070 8.588 -0.1208 0.0527 0.5343 2383TIP3 H163723 0.569 10.158 8.581 2.2722 1.1862 1.0027 2383TIP3 H263724 0.598 10.033 8.501 0.2474 1.3685 -0.0860 2384TIP3 OH263725 3.134 8.893 2.172 -0.0155 -0.0094 0.0918 2384TIP3 H163726 3.153 8.848 2.255 -1.3040 0.4442 0.6712 2384TIP3 H263727 3.056 8.847 2.138 -1.4031 1.7558 0.7297 2385TIP3 OH263728 0.337 6.832 0.273 0.0862 0.4701 -0.3345 2385TIP3 H163729 0.247 6.817 0.300 0.5555 -1.1713 0.4819 2385TIP3 H263730 0.389 6.781 0.335 1.6347 1.9717 -0.3265 2386TIP3 OH263731 9.278 4.202 4.533 0.4963 0.1863 0.2026 2386TIP3 H163732 9.348 4.160 4.483 -0.9652 1.3944 -3.1379 2386TIP3 H263733 9.312 4.290 4.552 0.2493 0.4694 -0.6345 2387TIP3 OH263734 2.137 0.994 10.526 -0.3413 0.5252 -0.0691 2387TIP3 H163735 2.151 1.060 10.594 2.0710 -0.4940 0.5067 2387TIP3 H263736 2.091 0.923 10.571 0.6694 0.1316 0.3815 2388TIP3 OH263737 9.123 4.620 7.922 0.5272 0.0744 0.5734 2388TIP3 H163738 9.029 4.613 7.934 0.3579 1.2235 0.0733 2388TIP3 H263739 9.159 4.545 7.969 -0.4954 0.7413 2.5622 2389TIP3 OH263740 11.064 4.832 3.184 0.3705 0.2203 0.1015 2389TIP3 H163741 11.061 4.835 3.088 2.4648 0.6112 -0.0000 2389TIP3 H263742 11.140 4.885 3.207 -0.8809 1.2447 2.0803 2390TIP3 OH263743 11.034 1.403 11.040 0.4403 0.0168 -0.0360 2390TIP3 H163744 11.127 1.383 11.045 0.4531 -0.4134 -1.6015 2390TIP3 H263745 10.991 1.333 11.089 0.8570 -0.6011 -0.5425 2391TIP3 OH263746 2.727 4.974 1.206 0.1666 -0.3180 0.6214 2391TIP3 H163747 2.714 5.069 1.203 2.0056 -0.0207 0.2787 2391TIP3 H263748 2.650 4.940 1.250 -0.9245 1.2581 0.0237 2392TIP3 OH263749 9.715 9.581 4.759 -0.4953 -0.6050 -0.1373 2392TIP3 H163750 9.628 9.555 4.728 -0.4213 -2.2443 0.9209 2392TIP3 H263751 9.730 9.528 4.837 -0.3408 2.7760 2.3667 2393TIP3 OH263752 2.191 1.600 12.672 0.4446 0.0804 -0.1502 2393TIP3 H163753 2.197 1.655 12.750 -0.0625 -0.4113 0.2421 2393TIP3 H263754 2.187 1.511 12.705 0.3954 -0.1437 -0.7432 2394TIP3 OH263755 8.087 3.566 11.018 -0.0172 0.1845 -0.2779 2394TIP3 H163756 8.017 3.624 11.049 -0.8761 -1.0335 0.1454 2394TIP3 H263757 8.134 3.542 11.098 0.8961 0.9630 -0.5557 2395TIP3 OH263758 9.038 8.172 1.835 0.3218 0.3573 0.0873 2395TIP3 H163759 8.947 8.169 1.805 -0.1273 -0.1080 1.4407 2395TIP3 H263760 9.066 8.262 1.816 -0.0358 0.1992 -1.3533 2396TIP3 OH263761 2.934 10.609 12.552 -0.0697 -0.0884 -0.0961 2396TIP3 H163762 2.883 10.546 12.501 2.1231 0.2589 -2.9946 2396TIP3 H263763 2.872 10.680 12.571 -1.4907 -1.1617 -0.5419 2397TIP3 OH263764 8.016 9.957 2.391 -0.2164 -0.2887 0.6403 2397TIP3 H163765 8.081 9.887 2.396 -0.8251 -0.9814 -0.7451 2397TIP3 H263766 8.055 10.029 2.441 0.8682 -1.2578 1.2375 2398TIP3 OH263767 6.729 8.232 10.398 0.2840 -0.4366 -0.3098 2398TIP3 H163768 6.687 8.317 10.383 -0.5973 -0.8696 -0.3387 2398TIP3 H263769 6.794 8.249 10.466 0.6050 0.4055 -0.8135 2399TIP3 OH263770 10.854 9.492 11.540 -0.1340 -0.8871 -0.2686 2399TIP3 H163771 10.794 9.449 11.601 -0.3044 -1.7092 -1.0069 2399TIP3 H263772 10.923 9.529 11.596 -1.7048 0.7915 0.6884 2400TIP3 OH263773 2.457 6.504 12.566 -0.4066 0.0211 -0.3413 2400TIP3 H163774 2.471 6.541 12.653 1.2815 -0.5872 -0.3254 2400TIP3 H263775 2.442 6.580 12.510 -3.7869 0.3623 0.7563 2401TIP3 OH263776 7.568 0.720 9.737 -0.2554 -0.5670 0.5417 2401TIP3 H163777 7.625 0.741 9.663 -2.2988 0.1178 -0.9059 2401TIP3 H263778 7.629 0.702 9.809 1.7738 0.8317 -0.7156 2402TIP3 OH263779 1.750 9.641 0.321 -0.2894 0.3095 -0.0906 2402TIP3 H163780 1.655 9.642 0.325 -0.3996 2.6935 -1.1890 2402TIP3 H263781 1.776 9.715 0.376 0.8673 0.1703 -0.4263 2403TIP3 OH263782 11.772 5.830 9.274 -0.3933 0.5375 -0.0053 2403TIP3 H163783 11.762 5.754 9.331 -0.0255 1.4108 1.2389 2403TIP3 H263784 11.769 5.905 9.332 -1.5818 1.5543 -1.3042 2404TIP3 OH263785 8.702 8.541 12.119 -0.4517 -0.1471 0.7358 2404TIP3 H163786 8.763 8.472 12.093 -0.6989 0.0671 -0.4737 2404TIP3 H263787 8.699 8.536 12.214 -1.2679 -2.5222 0.6427 2405TIP3 OH263788 11.859 11.745 0.405 -0.4366 -0.3543 -0.1283 2405TIP3 H163789 11.856 11.651 0.386 -2.3492 -0.5579 0.9586 2405TIP3 H263790 11.829 11.752 0.495 1.8716 1.1535 0.6206 2406TIP3 OH263791 4.945 6.664 11.193 0.2317 0.0277 0.3294 2406TIP3 H163792 4.894 6.704 11.123 0.8012 0.3492 0.0905 2406TIP3 H263793 4.936 6.725 11.266 -0.1774 -0.1948 0.4692 2407TIP3 OH263794 8.514 10.284 4.351 0.2011 -0.1574 -0.2364 2407TIP3 H163795 8.505 10.326 4.437 0.7525 -0.3232 -0.0894 2407TIP3 H263796 8.440 10.316 4.300 0.1270 0.3082 0.1572 2408TIP3 OH263797 0.140 8.990 8.938 0.1387 0.3228 -0.4498 2408TIP3 H163798 0.214 9.051 8.927 -0.9112 1.5429 -1.0880 2408TIP3 H263799 0.117 8.965 8.849 -0.5450 0.3739 -0.2917 2409TIP3 OH263800 1.958 3.119 2.674 0.3735 -0.0742 -0.3657 2409TIP3 H163801 1.867 3.122 2.703 0.0178 -0.7252 -1.3270 2409TIP3 H263802 1.953 3.084 2.585 1.3894 1.7383 -1.1984 2410TIP3 OH263803 0.936 9.264 1.733 -0.3001 0.3397 -0.2439 2410TIP3 H163804 1.009 9.326 1.741 -1.3056 1.7385 -1.5488 2410TIP3 H263805 0.875 9.306 1.673 -1.0779 -1.8878 -1.0989 2411TIP3 OH263806 6.975 3.941 2.361 -0.2732 -0.0125 0.0267 2411TIP3 H163807 7.066 3.945 2.330 0.1885 1.8342 1.4555 2411TIP3 H263808 6.924 3.919 2.283 1.3472 -0.8945 -0.8529 2412TIP3 OH263809 7.830 2.990 3.918 0.2644 -0.2216 0.5078 2412TIP3 H163810 7.833 2.974 4.012 -0.5982 0.3797 0.6512 2412TIP3 H263811 7.745 2.956 3.891 0.2287 0.2023 0.0719 2413TIP3 OH263812 5.781 5.378 2.278 0.2280 -0.4323 0.3019 2413TIP3 H163813 5.863 5.417 2.248 -0.5350 1.2689 0.3338 2413TIP3 H263814 5.782 5.389 2.373 0.8843 -2.3306 0.5637 2414TIP3 OH263815 6.507 10.896 1.698 -0.4125 -0.3352 -0.3646 2414TIP3 H163816 6.550 10.818 1.733 -1.1187 -0.5938 -0.0583 2414TIP3 H263817 6.578 10.945 1.657 -0.0926 -1.5652 -1.3566 2415TIP3 OH263818 10.700 7.990 1.024 -0.0583 0.2267 -0.4357 2415TIP3 H163819 10.714 8.061 1.087 0.8357 -0.3105 -0.0157 2415TIP3 H263820 10.628 7.939 1.062 0.7848 -0.3687 0.4228 2416TIP3 OH263821 9.102 9.279 9.246 0.0525 0.6959 0.0120 2416TIP3 H163822 9.151 9.206 9.282 0.5822 0.0839 -1.8094 2416TIP3 H263823 9.141 9.357 9.285 1.2226 0.1171 0.0471 2417TIP3 OH263824 3.842 0.378 12.706 0.6739 -0.0524 -0.3753 2417TIP3 H163825 3.757 0.359 12.668 0.1632 0.6425 0.3831 2417TIP3 H263826 3.887 0.432 12.640 -0.3539 1.4898 0.1260 2418TIP3 OH263827 6.412 0.178 10.253 0.3853 -0.0900 -0.1896 2418TIP3 H163828 6.419 0.241 10.325 -0.2880 -0.4274 0.1849 2418TIP3 H263829 6.384 0.097 10.295 0.7790 -0.5161 -0.7318 2419TIP3 OH263830 6.493 1.978 12.419 -0.1185 -0.8115 -0.0555 2419TIP3 H163831 6.401 2.000 12.405 0.4443 0.4317 -2.2443 2419TIP3 H263832 6.535 2.061 12.441 0.5379 -1.3548 0.8485 2420TIP3 OH263833 1.376 4.490 3.395 0.0684 -0.3860 0.1318 2420TIP3 H163834 1.427 4.425 3.346 0.3419 -0.8381 1.0074 2420TIP3 H263835 1.428 4.508 3.473 -0.0588 0.8173 -0.0445 2421TIP3 OH263836 10.969 1.392 2.819 0.1839 -0.3064 0.6384 2421TIP3 H163837 10.883 1.360 2.791 -0.5257 0.3323 2.0234 2421TIP3 H263838 11.019 1.401 2.737 -0.7089 -1.6500 -0.0918 2422TIP3 OH263839 9.981 8.804 11.329 -0.3390 0.6641 0.2628 2422TIP3 H163840 9.951 8.827 11.417 -1.6915 -1.7668 0.5182 2422TIP3 H263841 10.077 8.810 11.334 -0.4025 0.8194 1.8025 2423TIP3 OH263842 5.133 7.158 11.642 -0.1771 0.2962 -0.1650 2423TIP3 H163843 5.172 7.207 11.569 0.3271 1.1782 0.6616 2423TIP3 H263844 5.208 7.129 11.693 -0.4922 -1.1145 -0.4766 2424TIP3 OH263845 10.962 8.906 12.727 0.3420 -0.3177 -0.0869 2424TIP3 H163846 10.899 8.978 12.727 1.3290 0.6046 -1.9286 2424TIP3 H263847 10.909 8.827 12.735 -1.0760 0.4390 -1.5763 2425TIP3 OH263848 2.135 9.948 12.779 -0.8467 -0.7871 0.1731 2425TIP3 H163849 2.053 9.904 12.756 -1.2307 -0.1943 0.3824 2425TIP3 H263850 2.166 9.986 12.696 -1.1916 -0.3513 0.2395 2426TIP3 OH263851 4.028 5.346 2.264 -0.2805 0.3229 0.3398 2426TIP3 H163852 4.080 5.413 2.220 -0.2790 -0.6412 -1.1720 2426TIP3 H263853 3.949 5.338 2.211 -2.6446 2.5438 3.1823 2427TIP3 OH263854 2.633 3.569 9.624 0.3001 -0.1054 0.0068 2427TIP3 H163855 2.726 3.588 9.640 0.6053 -0.8377 -0.8247 2427TIP3 H263856 2.615 3.494 9.681 0.1635 0.1371 0.2896 2428TIP3 OH263857 5.187 4.010 4.299 -0.0718 0.0881 -1.0615 2428TIP3 H163858 5.240 4.088 4.284 -0.7700 0.4175 -1.9353 2428TIP3 H263859 5.133 4.031 4.375 -2.9065 1.9711 -3.3960 2429TIP3 OH263860 8.642 6.102 12.561 -0.5081 0.1669 -0.1282 2429TIP3 H163861 8.604 6.172 12.614 0.3126 0.5161 0.0009 2429TIP3 H263862 8.684 6.148 12.487 2.5850 0.1100 1.4426 2430TIP3 OH263863 9.320 1.587 0.123 0.2474 -0.4025 -0.3311 2430TIP3 H163864 9.379 1.526 0.078 1.7612 1.4582 -1.0361 2430TIP3 H263865 9.344 1.580 0.215 2.9746 1.5625 -0.7541 2431TIP3 OH263866 8.175 3.482 12.996 -0.5841 0.2047 0.6507 2431TIP3 H163867 8.113 3.507 12.928 2.5427 1.4190 -1.9577 2431TIP3 H263868 8.219 3.564 13.020 1.7289 -0.9345 0.5297 2432TIP3 OH263869 7.734 0.346 12.813 -0.5525 -0.0376 0.0268 2432TIP3 H163870 7.755 0.433 12.846 0.0667 -0.3591 0.4897 2432TIP3 H263871 7.783 0.338 12.731 0.0562 -0.2610 0.4066 2433TIP3 OH263872 4.224 9.017 12.495 -0.0367 0.4019 0.4486 2433TIP3 H163873 4.139 8.981 12.469 -0.4807 2.0577 -0.5499 2433TIP3 H263874 4.267 8.946 12.542 -1.4243 -0.9244 -0.2108 2434TIP3 OH263875 5.780 2.851 12.625 0.0191 0.2120 -0.4138 2434TIP3 H163876 5.721 2.854 12.549 -0.8931 1.1824 0.3044 2434TIP3 H263877 5.738 2.788 12.684 0.6254 -0.3925 -0.6124 2435TIP3 OH263878 9.244 6.233 11.988 0.2145 0.3351 0.2402 2435TIP3 H163879 9.322 6.251 11.936 -0.4428 1.8641 -0.2716 2435TIP3 H263880 9.226 6.140 11.973 2.4400 -0.2977 1.1105 2436TIP3 OH263881 8.239 1.097 3.258 -0.3312 0.3584 -0.5679 2436TIP3 H163882 8.318 1.052 3.227 0.7949 0.1299 2.3100 2436TIP3 H263883 8.272 1.163 3.319 -2.3585 -0.5478 1.6653 2437TIP3 OH263884 3.718 6.767 11.626 0.5417 -0.2548 0.8879 2437TIP3 H163885 3.643 6.712 11.600 0.4428 -0.6249 1.9021 2437TIP3 H263886 3.788 6.741 11.567 0.2792 -0.9538 0.8725 2438TIP3 OH263887 4.782 1.291 7.395 0.4274 -0.1772 0.1588 2438TIP3 H163888 4.869 1.292 7.433 0.8371 -0.2487 -0.7408 2438TIP3 H263889 4.724 1.266 7.467 1.2666 -1.1262 0.5251 2439TIP3 OH263890 6.597 8.744 11.124 -0.0971 0.2454 0.1033 2439TIP3 H163891 6.660 8.723 11.192 0.3208 0.2523 -0.2776 2439TIP3 H263892 6.601 8.839 11.116 -1.3297 0.4211 1.1938 2440TIP3 OH263893 9.668 6.115 2.984 -0.6757 -0.7346 0.0395 2440TIP3 H163894 9.659 6.184 2.919 -1.9881 -1.7511 -0.9080 2440TIP3 H263895 9.735 6.057 2.948 1.3012 0.5641 1.3858 2441TIP3 OH263896 6.220 1.024 12.204 -0.1463 -0.3183 -0.0576 2441TIP3 H163897 6.261 1.108 12.225 0.6523 -0.8260 0.4661 2441TIP3 H263898 6.261 0.962 12.264 -0.4297 -1.1558 -0.7177 2442TIP3 OH263899 4.015 6.705 3.370 0.1066 -0.1545 0.2205 2442TIP3 H163900 4.074 6.780 3.360 -0.4851 0.6115 2.1051 2442TIP3 H263901 4.074 6.629 3.371 0.8878 0.4333 0.1763 2443TIP3 OH263902 2.609 2.720 4.034 -0.2677 0.4413 0.4544 2443TIP3 H163903 2.583 2.686 3.948 0.5545 1.4620 -0.2325 2443TIP3 H263904 2.548 2.792 4.050 -0.3644 0.3079 0.6758 2444TIP3 OH263905 2.242 4.796 10.927 0.1575 0.4696 0.1128 2444TIP3 H163906 2.230 4.714 10.879 -0.2971 0.4138 0.3236 2444TIP3 H263907 2.278 4.770 11.011 1.4155 0.6032 -0.3579 2445TIP3 OH263908 0.143 9.235 3.069 0.5255 0.0200 -0.4094 2445TIP3 H163909 0.233 9.229 3.036 1.1213 0.3131 1.1070 2445TIP3 H263910 0.114 9.144 3.076 1.0167 -0.1117 -0.0717 2446TIP3 OH263911 1.462 9.946 0.334 0.6521 0.3890 0.0773 2446TIP3 H163912 1.373 9.981 0.337 0.2290 -0.0669 -3.3320 2446TIP3 H263913 1.451 9.857 0.299 2.4742 0.7726 -1.6826 2447TIP3 OH263914 5.591 0.513 11.511 0.7712 0.1191 -0.4953 2447TIP3 H163915 5.520 0.453 11.488 0.6498 -0.2456 0.7589 2447TIP3 H263916 5.635 0.472 11.585 1.4681 0.9803 -0.4096 2448TIP3 OH263917 10.619 5.501 10.261 0.3158 0.5449 0.0701 2448TIP3 H163918 10.561 5.440 10.215 -0.2758 0.1765 1.2649 2448TIP3 H263919 10.581 5.587 10.245 0.7499 0.5449 -1.0363 2449TIP3 OH263920 5.615 5.683 11.100 -0.6043 -0.4999 -0.0775 2449TIP3 H163921 5.597 5.593 11.127 1.8382 -0.4321 2.2004 2449TIP3 H263922 5.606 5.735 11.180 -2.4184 1.4454 -1.4363 2450TIP3 OH263923 4.433 8.349 2.938 -0.5584 -0.7851 0.3762 2450TIP3 H163924 4.385 8.340 3.021 0.0807 -0.5252 0.7878 2450TIP3 H263925 4.375 8.398 2.881 -0.7060 -0.3010 0.9354 2451TIP3 OH263926 7.462 11.785 9.927 -0.2671 0.1890 -0.1626 2451TIP3 H163927 7.392 11.846 9.904 -0.9151 -0.0754 1.0490 2451TIP3 H263928 7.429 11.699 9.898 0.5495 0.3373 -1.6638 2452TIP3 OH263929 8.598 8.926 2.363 -0.4690 0.4338 -0.0615 2452TIP3 H163930 8.665 8.861 2.342 -0.2812 0.3341 0.8034 2452TIP3 H263931 8.542 8.928 2.285 0.7426 0.7938 -0.9598 2453TIP3 OH263932 9.059 6.150 2.571 -0.2302 -0.0700 -0.5226 2453TIP3 H163933 8.979 6.164 2.621 1.0496 2.1100 1.1249 2453TIP3 H263934 9.103 6.077 2.614 -0.1988 0.3416 0.1569 2454TIP3 OH263935 1.418 5.637 9.693 -0.0551 -0.1838 -0.4981 2454TIP3 H163936 1.392 5.547 9.714 -0.8152 0.1404 0.0201 2454TIP3 H263937 1.371 5.691 9.757 -0.4566 0.6689 -1.4885 2455TIP3 OH263938 8.987 8.826 12.571 0.4292 -0.0467 0.1485 2455TIP3 H163939 8.913 8.832 12.510 0.4509 -1.1125 0.0024 2455TIP3 H263940 8.992 8.913 12.611 0.2497 0.6104 -1.1737 2456TIP3 OH263941 10.724 4.493 3.356 0.1607 0.5619 -0.0773 2456TIP3 H163942 10.679 4.578 3.360 -1.9246 -0.4999 2.1984 2456TIP3 H263943 10.796 4.502 3.418 -0.2616 0.6032 0.4199 2457TIP3 OH263944 0.240 7.932 8.740 -0.9264 0.0559 0.2449 2457TIP3 H163945 0.249 7.955 8.647 -0.7110 -2.1829 -0.3517 2457TIP3 H263946 0.330 7.935 8.773 -0.9048 0.0977 0.1833 2458TIP3 OH263947 1.854 10.130 7.823 0.7653 0.1283 -0.3977 2458TIP3 H163948 1.923 10.126 7.757 0.5211 0.4816 -0.6751 2458TIP3 H263949 1.814 10.216 7.811 -0.3994 -0.4636 -0.9314 2459TIP3 OH263950 3.242 6.728 10.512 -0.2460 -0.0567 -0.5518 2459TIP3 H163951 3.180 6.657 10.528 1.3481 -1.5691 -0.7567 2459TIP3 H263952 3.269 6.717 10.421 0.8823 0.0787 -0.2522 2460TIP3 OH263953 8.515 5.106 4.254 -0.2862 -0.1838 0.5911 2460TIP3 H163954 8.443 5.168 4.241 0.0703 -0.0870 -1.2680 2460TIP3 H263955 8.570 5.146 4.322 -1.5221 0.1368 1.4283 2461TIP3 OH263956 9.975 4.955 9.944 -0.5031 -0.8682 -0.2215 2461TIP3 H163957 10.033 5.007 10.000 -0.5931 -1.8171 0.7898 2461TIP3 H263958 9.890 4.997 9.951 -0.2613 -0.2952 -0.5973 2462TIP3 OH263959 11.497 6.005 2.348 -0.1402 0.5262 0.2407 2462TIP3 H163960 11.411 6.047 2.350 -0.2841 0.3248 -1.0136 2462TIP3 H263961 11.503 5.966 2.261 1.9880 2.1582 -0.4521 2463TIP3 OH263962 0.241 11.217 2.479 0.1053 0.5034 -0.1053 2463TIP3 H163963 0.207 11.306 2.478 -0.3831 0.3173 -0.7178 2463TIP3 H263964 0.189 11.170 2.414 -0.1682 -0.4256 0.7554 2464TIP3 OH263965 10.736 11.767 10.605 -0.1467 -0.0225 -0.2746 2464TIP3 H163966 10.778 11.709 10.542 -0.3961 -1.7008 1.0241 2464TIP3 H263967 10.806 11.822 10.639 0.0454 0.6597 -1.7219 2465TIP3 OH263968 2.001 6.385 1.272 -0.1918 -0.4293 0.1939 2465TIP3 H163969 1.978 6.420 1.358 -1.0781 -2.4295 0.8500 2465TIP3 H263970 1.944 6.431 1.211 -1.0835 -0.4687 0.9699 2466TIP3 OH263971 8.480 6.679 1.593 -0.1791 0.6490 -0.3605 2466TIP3 H163972 8.567 6.645 1.568 -0.6232 -0.4775 -0.4486 2466TIP3 H263973 8.458 6.631 1.673 -0.3670 1.5399 0.1272 2467TIP3 OH263974 1.125 7.512 12.800 -0.5917 -0.3439 -0.3274 2467TIP3 H163975 1.110 7.596 12.843 -1.8772 -1.2680 1.1220 2467TIP3 H263976 1.061 7.509 12.729 1.0879 0.8948 -1.9980 2468TIP3 OH263977 8.178 2.657 8.244 -0.4084 -0.1803 -0.1422 2468TIP3 H163978 8.164 2.601 8.168 1.1117 -0.4528 -0.2542 2468TIP3 H263979 8.141 2.742 8.219 1.3946 0.1828 -1.8239 2469TIP3 OH263980 6.036 4.218 9.635 0.0804 0.5427 -0.1465 2469TIP3 H163981 6.049 4.313 9.630 -3.6662 1.1901 -0.2684 2469TIP3 H263982 5.979 4.197 9.561 0.3013 -1.7302 0.2398 2470TIP3 OH263983 6.222 9.033 2.358 -0.6899 0.1180 0.1808 2470TIP3 H163984 6.201 9.000 2.445 -0.3392 0.8425 0.5424 2470TIP3 H263985 6.212 9.128 2.364 -0.4151 0.1998 -0.4937 2471TIP3 OH263986 4.163 2.798 2.310 0.1107 0.2058 -0.0367 2471TIP3 H163987 4.216 2.746 2.249 0.3868 0.2962 0.1232 2471TIP3 H263988 4.225 2.859 2.349 0.0532 -0.2416 0.7796 2472TIP3 OH263989 0.062 7.880 9.595 -0.1490 0.0666 0.2586 2472TIP3 H163990 0.149 7.846 9.617 -0.1712 0.4131 0.8955 2472TIP3 H263991 0.012 7.873 9.676 -0.4905 0.5685 0.0970 2473TIP3 OH263992 3.336 9.649 10.392 -0.1673 0.5316 0.2769 2473TIP3 H163993 3.380 9.707 10.331 -0.9243 2.3325 1.3532 2473TIP3 H263994 3.401 9.633 10.461 -0.5427 1.6549 0.9148 2474TIP3 OH263995 0.744 3.579 4.213 0.0645 0.3536 0.3467 2474TIP3 H163996 0.692 3.552 4.288 0.4003 -0.4424 0.3062 2474TIP3 H263997 0.833 3.548 4.233 0.0453 -0.3765 -0.6153 2475TIP3 OH263998 3.246 3.099 0.956 0.3012 1.0949 -0.0545 2475TIP3 H163999 3.329 3.072 0.996 0.1498 -0.0495 -0.4827 2475TIP3 H264000 3.270 3.124 0.866 0.1943 0.8215 -0.1599 2476TIP3 OH264001 8.958 7.801 0.241 -0.0949 -0.4130 0.4867 2476TIP3 H164002 8.890 7.855 0.199 -0.4380 -0.1145 1.4025 2476TIP3 H264003 9.037 7.817 0.189 -1.1235 -2.2517 -1.7981 2477TIP3 OH264004 4.682 4.015 1.612 0.0143 -0.0250 -0.3914 2477TIP3 H164005 4.624 4.046 1.681 0.9059 2.1533 -0.5421 2477TIP3 H264006 4.632 4.027 1.531 0.6103 1.9008 -0.5263 2478TIP3 OH264007 5.648 6.201 9.093 0.0581 -0.3036 -0.5005 2478TIP3 H164008 5.614 6.132 9.150 0.7383 1.2755 1.9885 2478TIP3 H264009 5.734 6.223 9.130 1.4559 -0.4708 -3.3412 2479TIP3 OH264010 6.859 3.921 9.900 -0.2223 0.0045 0.8038 2479TIP3 H164011 6.854 3.840 9.950 -2.1100 -0.5232 -0.1489 2479TIP3 H264012 6.789 3.976 9.934 0.2987 0.7817 0.6559 2480TIP3 OH264013 0.898 1.621 1.124 -0.0096 0.3840 0.4395 2480TIP3 H164014 0.845 1.635 1.046 -2.4904 -0.7264 1.7932 2480TIP3 H264015 0.877 1.695 1.181 -0.7183 -0.4102 1.2568 2481TIP3 OH264016 7.251 10.647 8.312 -0.1431 -0.3367 -0.5192 2481TIP3 H164017 7.209 10.601 8.385 0.5869 -1.7492 -0.9445 2481TIP3 H264018 7.179 10.673 8.255 -0.5470 -4.0020 -2.0030 2482TIP3 OH264019 7.905 1.831 4.251 0.3258 0.2680 -0.0076 2482TIP3 H164020 7.909 1.902 4.187 2.8392 0.1128 -0.1037 2482TIP3 H264021 7.818 1.794 4.240 0.5776 0.3867 -3.1792 2483TIP3 OH264022 11.116 9.974 4.376 -0.3813 0.0362 -0.5103 2483TIP3 H164023 11.176 10.017 4.315 0.4390 -0.1446 0.1431 2483TIP3 H264024 11.170 9.909 4.421 -1.6401 -1.9187 -1.6645 2484TIP3 OH264025 7.659 8.725 2.891 -0.0343 0.1146 0.3661 2484TIP3 H164026 7.654 8.821 2.883 1.5205 0.4449 2.4134 2484TIP3 H264027 7.576 8.701 2.931 0.2856 0.8955 1.5770 2485TIP3 OH264028 3.931 0.936 12.534 0.1094 0.3862 -0.4544 2485TIP3 H164029 3.967 0.935 12.622 -0.2483 0.7519 -0.3031 2485TIP3 H264030 3.951 0.849 12.498 0.6287 0.3873 -0.1670 2486TIP3 OH264031 1.387 3.539 3.396 -0.0730 0.3228 0.4770 2486TIP3 H164032 1.479 3.548 3.418 -0.0034 0.2840 0.2003 2486TIP3 H264033 1.363 3.451 3.428 0.3168 -0.1918 -0.6102 2487TIP3 OH264034 4.795 7.029 1.286 0.2045 0.0136 0.2101 2487TIP3 H164035 4.867 7.052 1.345 1.0613 -1.2187 -0.3169 2487TIP3 H264036 4.716 7.049 1.337 0.8984 1.1200 0.9037 2488TIP3 OH264037 9.623 3.768 1.331 0.8607 0.1175 0.1821 2488TIP3 H164038 9.674 3.721 1.264 1.4744 1.3156 -0.2066 2488TIP3 H264039 9.565 3.825 1.282 -1.0590 -1.3325 0.6084 2489TIP3 OH264040 4.163 3.004 12.871 -0.0304 0.4800 0.2749 2489TIP3 H164041 4.149 2.980 12.780 -1.2032 -0.3392 0.6542 2489TIP3 H264042 4.250 2.970 12.892 -0.1915 -0.2650 -0.2358 2490TIP3 OH264043 11.300 10.893 10.285 -0.2905 0.4683 -0.1519 2490TIP3 H164044 11.368 10.920 10.347 -1.5676 2.7311 0.3793 2490TIP3 H264045 11.277 10.804 10.312 1.8167 -0.0336 0.1763 2491TIP3 OH264046 0.655 2.957 4.265 -0.1535 -0.0240 0.9772 2491TIP3 H164047 0.627 2.954 4.357 1.6325 -1.3426 1.5263 2491TIP3 H264048 0.573 2.959 4.215 -1.2967 -2.8212 2.5051 2492TIP3 OH264049 5.363 8.218 12.186 0.2932 -0.2841 0.3637 2492TIP3 H164050 5.316 8.261 12.257 -1.8829 0.1734 -1.2452 2492TIP3 H264051 5.414 8.287 12.145 -0.2079 -0.0439 0.1332 2493TIP3 OH264052 4.158 1.103 0.841 0.2872 -0.2678 -0.1757 2493TIP3 H164053 4.139 1.188 0.878 1.2247 -0.5584 1.0227 2493TIP3 H264054 4.188 1.050 0.915 0.3025 -1.4559 -0.9981 2494TIP3 OH264055 3.439 8.808 1.841 -0.4290 -0.1031 -0.0959 2494TIP3 H164056 3.440 8.732 1.784 -2.1851 -1.1125 1.1255 2494TIP3 H264057 3.440 8.883 1.782 -0.5159 -1.0837 -1.3740 2495TIP3 OH264058 10.998 4.170 10.794 0.2585 0.3334 0.2303 2495TIP3 H164059 10.951 4.108 10.850 -0.6825 -0.8615 -1.7647 2495TIP3 H264060 10.936 4.242 10.782 -0.1937 -0.1611 -0.5209 2496TIP3 OH264061 11.744 9.768 2.462 0.0344 -0.1921 0.0756 2496TIP3 H164062 11.770 9.725 2.381 -0.7161 0.0088 -0.2888 2496TIP3 H264063 11.805 9.735 2.528 1.0283 0.0861 -0.6815 2497TIP3 OH264064 5.012 1.323 9.722 -0.2768 -0.2562 0.1935 2497TIP3 H164065 5.035 1.237 9.759 -0.9887 -1.2593 -1.5584 2497TIP3 H264066 4.916 1.326 9.726 -0.3650 -0.3057 -1.2647 2498TIP3 OH264067 10.919 10.737 11.436 -0.2856 -0.0338 0.3983 2498TIP3 H164068 10.824 10.730 11.437 -0.3687 0.3991 2.9104 2498TIP3 H264069 10.943 10.747 11.528 2.3192 -1.8189 0.0392 2499TIP3 OH264070 4.472 0.952 10.450 -0.1800 0.0408 0.0777 2499TIP3 H164071 4.511 0.883 10.503 -1.6795 -1.0012 -0.1195 2499TIP3 H264072 4.547 1.004 10.420 0.8951 -0.8499 1.1080 2500TIP3 OH264073 1.352 8.614 2.354 0.0831 -0.0718 -0.6399 2500TIP3 H164074 1.350 8.684 2.420 0.1835 1.7921 -2.4893 2500TIP3 H264075 1.418 8.553 2.386 0.8071 1.2630 0.5418 2501TIP3 OH264076 10.346 0.342 3.757 -0.2721 -0.8304 -0.1384 2501TIP3 H164077 10.416 0.294 3.713 0.4377 0.8309 -0.9143 2501TIP3 H264078 10.271 0.283 3.755 0.1592 -1.3690 -2.3136 2502TIP3 OH264079 8.914 0.673 0.329 -0.0387 -0.3446 -0.0464 2502TIP3 H164080 8.845 0.719 0.378 0.1303 -0.1050 -0.0296 2502TIP3 H264081 8.895 0.692 0.238 0.8196 0.9048 0.0173 2503TIP3 OH264082 11.777 0.165 0.592 0.1487 -0.5089 -0.4914 2503TIP3 H164083 11.868 0.162 0.564 -0.5074 1.8115 -3.4647 2503TIP3 H264084 11.776 0.230 0.663 0.9914 -2.0101 0.9759 2504TIP3 OH264085 9.242 10.360 1.415 0.0148 -0.0603 0.2677 2504TIP3 H164086 9.270 10.446 1.386 -2.3652 0.7128 -0.0139 2504TIP3 H264087 9.266 10.301 1.344 1.2731 0.4363 0.2689 2505TIP3 OH264088 10.554 7.092 11.323 -0.1162 -0.1646 0.3234 2505TIP3 H164089 10.616 7.157 11.353 -0.2445 -0.0950 0.4385 2505TIP3 H264090 10.488 7.142 11.275 0.1877 -0.2949 -0.2413 2506TIP3 OH264091 1.073 11.014 4.279 0.3401 0.0597 -0.1769 2506TIP3 H164092 1.149 11.066 4.305 1.3833 -1.5640 0.1494 2506TIP3 H264093 1.009 11.028 4.349 0.8040 0.4864 0.1708 2507TIP3 OH264094 1.552 7.343 1.291 -0.1236 -0.0213 0.6125 2507TIP3 H164095 1.474 7.398 1.299 1.6062 2.5213 1.0543 2507TIP3 H264096 1.591 7.367 1.208 -1.4092 -3.6867 -1.2657 2508TIP3 OH264097 10.202 5.878 9.494 -1.1014 -0.4144 0.2388 2508TIP3 H164098 10.253 5.840 9.567 0.6470 -0.7961 -1.1163 2508TIP3 H264099 10.115 5.840 9.504 -0.9888 -0.2850 2.2471 2509TIP3 OH264100 1.490 6.506 2.968 0.4783 -0.0336 -0.6888 2509TIP3 H164101 1.584 6.522 2.974 0.6656 -1.4401 0.7822 2509TIP3 H264102 1.472 6.507 2.874 2.3919 -1.8599 -1.1584 2510TIP3 OH264103 1.551 3.807 9.022 -0.0079 -0.2295 0.0079 2510TIP3 H164104 1.571 3.810 9.116 2.6357 -2.2439 -0.3730 2510TIP3 H264105 1.561 3.897 8.992 0.0401 0.2839 1.4716 2511TIP3 OH264106 7.438 5.771 8.396 -0.1978 -0.4674 0.4943 2511TIP3 H164107 7.370 5.753 8.331 -1.2859 -3.0313 2.1880 2511TIP3 H264108 7.489 5.842 8.358 -1.5021 -1.0202 -2.5794 2512TIP3 OH264109 8.579 4.105 10.560 0.5997 0.0605 -0.2352 2512TIP3 H164110 8.535 4.134 10.480 0.1225 -1.0790 -0.4009 2512TIP3 H264111 8.645 4.172 10.576 -0.0369 0.8984 -0.9564 2513TIP3 OH264112 6.282 7.741 1.669 -0.0405 -0.2102 0.2419 2513TIP3 H164113 6.341 7.667 1.654 -0.7759 -0.6291 -0.7117 2513TIP3 H264114 6.216 7.707 1.729 0.8247 0.3438 1.5347 2514TIP3 OH264115 3.626 5.414 9.269 0.7330 -0.4149 0.2262 2514TIP3 H164116 3.717 5.426 9.296 0.1357 1.2447 1.6673 2514TIP3 H264117 3.592 5.503 9.258 -0.6727 -1.0061 -0.4967 2515TIP3 OH264118 0.848 10.066 10.234 0.6232 0.0411 0.0292 2515TIP3 H164119 0.933 10.043 10.271 0.2909 0.1455 0.8592 2515TIP3 H264120 0.790 10.076 10.309 0.1525 1.1164 -0.4618 2516TIP3 OH264121 2.878 6.493 10.218 -0.1205 -0.0821 0.0513 2516TIP3 H164122 2.813 6.430 10.186 -2.0708 1.2069 1.2503 2516TIP3 H264123 2.829 6.574 10.230 1.6462 0.8643 1.4020 2517TIP3 OH264124 4.246 5.185 11.984 -0.6812 0.6250 0.0413 2517TIP3 H164125 4.152 5.199 11.983 -0.7988 0.9214 -4.6965 2517TIP3 H264126 4.256 5.090 11.995 -1.7656 0.2260 -1.9029 2518TIP3 OH264127 0.151 6.050 10.585 0.3923 0.2725 -0.0678 2518TIP3 H164128 0.061 6.031 10.613 -0.1786 0.4057 -1.6513 2518TIP3 H264129 0.178 6.124 10.638 -0.6197 0.5261 0.1182 2519TIP3 OH264130 4.553 8.739 2.141 -0.4858 0.5144 0.2019 2519TIP3 H164131 4.647 8.753 2.152 -0.5658 2.3976 -0.9711 2519TIP3 H264132 4.518 8.826 2.118 -2.2462 -0.4333 -0.9800 2520TIP3 OH264133 1.980 7.093 2.337 0.2197 -0.0496 -0.8129 2520TIP3 H164134 1.972 7.066 2.429 4.1703 -1.4595 -0.7154 2520TIP3 H264135 2.057 7.150 2.336 -0.6078 1.1395 -3.1039 2521TIP3 OH264136 0.325 9.687 12.568 0.5936 -0.1843 -0.1466 2521TIP3 H164137 0.297 9.777 12.577 -1.1371 -0.7122 0.0426 2521TIP3 H264138 0.415 9.693 12.536 0.5568 1.5874 -0.0003 2522TIP3 OH264139 8.790 0.716 0.734 -0.3588 0.2183 -0.0927 2522TIP3 H164140 8.763 0.721 0.643 1.5911 0.2850 -0.7078 2522TIP3 H264141 8.768 0.801 0.771 -1.7007 -0.0204 -0.3219 2523TIP3 OH264142 0.821 3.852 12.092 0.5625 -0.1565 -0.5329 2523TIP3 H164143 0.797 3.761 12.072 -0.5769 0.3048 -1.3603 2523TIP3 H264144 0.917 3.853 12.086 0.6296 -1.4144 0.0073 2524TIP3 OH264145 8.051 0.385 12.666 -0.4053 0.2347 0.2127 2524TIP3 H164146 8.063 0.459 12.606 0.4202 0.4776 0.6716 2524TIP3 H264147 8.104 0.315 12.629 -0.0733 0.3149 0.5357 2525TIP3 OH264148 1.217 10.454 10.941 0.1315 -0.1910 -0.4188 2525TIP3 H164149 1.234 10.391 10.871 -1.1944 -0.1119 -0.8217 2525TIP3 H264150 1.299 10.456 10.990 0.6001 -1.3365 -1.1016 2526TIP3 OH264151 8.965 4.994 2.137 -0.0513 0.6490 0.2943 2526TIP3 H164152 8.922 4.918 2.177 0.0104 0.7363 0.5306 2526TIP3 H264153 9.059 4.979 2.154 -0.0195 0.6500 0.1168 2527TIP3 OH264154 8.620 2.029 9.345 0.2681 -0.2491 -0.0639 2527TIP3 H164155 8.579 2.012 9.260 2.1724 -1.9537 -0.7096 2527TIP3 H264156 8.625 1.943 9.387 1.1809 0.2520 0.9045 2528TIP3 OH264157 0.445 9.169 0.561 0.0489 -0.0610 0.4514 2528TIP3 H164158 0.449 9.104 0.491 -0.0769 1.5158 -1.0699 2528TIP3 H264159 0.536 9.182 0.588 0.0742 -0.8404 0.7789 2529TIP3 OH264160 0.681 11.102 8.558 0.0044 -0.3371 0.0273 2529TIP3 H164161 0.658 11.098 8.465 -0.9791 0.5091 0.2217 2529TIP3 H264162 0.624 11.169 8.594 -0.3624 -1.3875 1.4737 2530TIP3 OH264163 3.943 11.888 12.414 -0.4884 -0.3760 -0.1381 2530TIP3 H164164 3.849 11.903 12.425 -0.3858 -0.7005 1.2843 2530TIP3 H264165 3.951 11.795 12.394 -0.5449 -0.1020 -1.5544 2531TIP3 OH264166 2.650 10.121 10.074 -0.9192 -0.4197 -0.3547 2531TIP3 H164167 2.677 10.079 10.156 -0.2462 0.2216 -0.2436 2531TIP3 H264168 2.662 10.214 10.089 2.0937 -0.3925 -2.1708 2532TIP3 OH264169 5.224 8.925 12.181 0.7936 0.0585 0.5069 2532TIP3 H164170 5.233 8.984 12.106 0.1561 1.1370 1.2505 2532TIP3 H264171 5.131 8.926 12.201 0.5244 -2.3705 -0.3423 2533TIP3 OH264172 5.675 7.618 2.752 0.5228 -0.0001 -0.0947 2533TIP3 H164173 5.770 7.612 2.766 0.5430 1.0678 0.3864 2533TIP3 H264174 5.640 7.537 2.789 1.1646 0.0713 0.7076 2534TIP3 OH264175 2.199 9.879 2.903 -0.0920 -0.5707 -0.6270 2534TIP3 H164176 2.211 9.973 2.906 0.2194 -0.6151 2.3163 2534TIP3 H264177 2.203 9.857 2.810 1.4896 2.0772 -1.2791 2535TIP3 OH264178 7.066 1.681 0.975 0.1205 0.1625 -0.2713 2535TIP3 H164179 7.138 1.690 1.037 0.8075 -0.1148 -1.0121 2535TIP3 H264180 6.988 1.709 1.024 0.2217 -2.3266 1.5111 2536TIP3 OH264181 8.230 7.993 1.823 0.7105 0.0792 -0.4821 2536TIP3 H164182 8.301 8.006 1.760 1.3158 -1.8110 -0.2662 2536TIP3 H264183 8.206 8.081 1.851 0.6443 0.9494 -3.0782 2537TIP3 OH264184 3.898 2.936 2.281 -0.2097 0.2340 -0.3462 2537TIP3 H164185 3.906 3.008 2.218 0.5904 -0.9849 -1.7002 2537TIP3 H264186 3.988 2.907 2.295 -0.6045 -1.4300 -0.9717 2538TIP3 OH264187 0.038 9.678 3.592 0.0832 0.5659 -0.2888 2538TIP3 H164188 0.083 9.638 3.518 1.1522 -3.8304 2.3323 2538TIP3 H264189 0.108 9.721 3.642 -0.1217 1.0348 -0.4046 2539TIP3 OH264190 11.196 1.592 3.279 -0.1327 0.1865 0.0592 2539TIP3 H164191 11.152 1.561 3.200 1.9421 -1.3836 -0.5444 2539TIP3 H264192 11.138 1.660 3.313 -2.1012 -0.5383 -1.6537 2540TIP3 OH264193 8.933 7.470 2.172 -0.2443 -0.7178 0.3759 2540TIP3 H164194 9.016 7.518 2.162 0.1588 -1.3030 0.8097 2540TIP3 H264195 8.885 7.489 2.092 0.5256 -0.7619 -0.1134 2541TIP3 OH264196 9.960 11.452 4.004 -0.0629 -0.1937 0.0531 2541TIP3 H164197 9.986 11.542 4.020 1.0083 -0.4756 -0.0612 2541TIP3 H264198 9.988 11.434 3.915 1.3393 -1.1802 0.6581 2542TIP3 OH264199 0.085 1.723 1.439 -0.4717 0.0034 0.0828 2542TIP3 H164200 0.110 1.634 1.466 -1.9355 -0.3753 0.2776 2542TIP3 H264201 0.115 1.779 1.510 -1.3430 -0.5898 0.9284 2543TIP3 OH264202 10.267 4.878 3.133 -0.3289 1.1559 -0.0670 2543TIP3 H164203 10.244 4.793 3.097 0.1771 1.3939 -0.9940 2543TIP3 H264204 10.199 4.897 3.197 -2.0888 1.3060 -1.8794 2544TIP3 OH264205 0.518 5.181 1.217 0.2212 0.3450 0.3569 2544TIP3 H164206 0.531 5.176 1.311 -2.8994 -1.0129 0.8340 2544TIP3 H264207 0.529 5.091 1.186 -3.8032 -0.3583 0.3926 2545TIP3 OH264208 3.327 11.230 12.375 -0.0576 0.4441 -0.1664 2545TIP3 H164209 3.328 11.298 12.442 3.6130 1.7055 -1.2744 2545TIP3 H264210 3.239 11.236 12.337 -0.7784 2.6580 1.6210 2546TIP3 OH264211 2.527 9.669 4.161 0.0494 -0.1243 -0.3855 2546TIP3 H164212 2.583 9.619 4.221 0.1644 1.4099 0.8473 2546TIP3 H264213 2.579 9.745 4.136 -0.8967 0.5121 -0.4774 2547TIP3 OH264214 11.476 7.602 10.002 -0.3801 0.7568 -0.3374 2547TIP3 H164215 11.394 7.647 10.021 -1.1251 -0.6253 -0.1363 2547TIP3 H264216 11.470 7.521 10.052 0.2849 -0.2304 -1.8039 2548TIP3 OH264217 3.028 2.236 3.139 -0.3978 -0.0679 -0.3496 2548TIP3 H164218 2.997 2.252 3.050 0.3756 3.0387 -0.1884 2548TIP3 H264219 3.113 2.194 3.127 -1.0408 -1.2252 -0.9992 2549TIP3 OH264220 1.700 3.596 8.900 0.8552 0.5940 -0.0548 2549TIP3 H164221 1.643 3.663 8.939 -0.1960 -0.2746 -0.0314 2549TIP3 H264222 1.677 3.598 8.807 0.6315 0.1064 -0.0132 2550TIP3 OH264223 0.643 11.871 2.643 -0.5995 0.1890 -0.1891 2550TIP3 H164224 0.692 11.920 2.577 0.9795 1.1306 1.6035 2550TIP3 H264225 0.619 11.789 2.598 -0.7038 1.2956 -2.2940 2551TIP3 OH264226 6.255 10.348 2.172 0.2601 0.1762 0.2882 2551TIP3 H164227 6.219 10.319 2.256 0.4063 -0.4299 0.1471 2551TIP3 H264228 6.336 10.393 2.196 -0.4524 1.3678 0.5887 2552TIP3 OH264229 3.863 11.216 4.408 0.2354 -0.0889 -0.4469 2552TIP3 H164230 3.880 11.159 4.483 -0.6034 1.3796 0.9222 2552TIP3 H264231 3.927 11.287 4.418 -0.8260 0.8640 -0.2733 2553TIP3 OH264232 9.504 7.434 4.152 0.5334 0.1652 -0.5063 2553TIP3 H164233 9.437 7.407 4.090 1.7397 -0.8853 -1.4262 2553TIP3 H264234 9.489 7.379 4.229 1.7871 -1.9024 -1.6427 2554TIP3 OH264235 8.274 11.445 2.532 0.4534 -0.5855 0.3767 2554TIP3 H164236 8.182 11.425 2.514 -0.2742 1.5037 1.3896 2554TIP3 H264237 8.303 11.495 2.455 0.1540 0.3088 0.8222 2555TIP3 OH264238 1.269 7.900 2.045 0.4433 -0.3107 -0.6364 2555TIP3 H164239 1.218 7.835 2.094 2.0667 -1.1941 -0.0552 2555TIP3 H264240 1.290 7.968 2.109 -2.7736 1.8661 -1.6269 2556TIP3 OH264241 6.498 1.981 11.212 -0.0489 -0.7648 -0.0455 2556TIP3 H164242 6.408 1.997 11.241 0.2719 -0.6538 0.9378 2556TIP3 H264243 6.488 1.939 11.127 -1.0973 -2.3711 0.8044 2557TIP3 OH264244 4.995 6.359 2.498 -0.0798 -0.2400 0.2429 2557TIP3 H164245 5.039 6.391 2.419 1.2553 -0.2821 0.9330 2557TIP3 H264246 4.958 6.274 2.472 -1.8778 0.8657 -1.0195 2558TIP3 OH264247 10.293 2.909 11.706 0.1295 -0.0362 0.0278 2558TIP3 H164248 10.362 2.846 11.724 0.2698 -0.0237 -0.4772 2558TIP3 H264249 10.317 2.951 11.624 1.4309 2.5832 1.5950 2559TIP3 OH264250 10.111 8.022 8.937 -0.4700 0.6334 0.4354 2559TIP3 H164251 10.154 7.952 8.886 -1.9690 -0.8772 1.1461 2559TIP3 H264252 10.063 8.073 8.873 -0.4390 0.1886 0.0520 2560TIP3 OH264253 11.147 6.933 8.478 0.2078 -0.3868 0.2059 2560TIP3 H164254 11.061 6.896 8.455 0.1399 -0.5557 0.7297 2560TIP3 H264255 11.209 6.862 8.463 0.5496 0.2985 -2.0962 2561TIP3 OH264256 6.802 7.436 1.691 -0.5052 0.5604 -0.1382 2561TIP3 H164257 6.740 7.490 1.643 -1.7545 -0.3147 0.4285 2561TIP3 H264258 6.788 7.457 1.783 -0.6213 -0.3009 0.0546 2562TIP3 OH264259 9.328 4.535 12.285 0.4152 0.0546 0.3513 2562TIP3 H164260 9.291 4.470 12.224 -0.5777 0.5184 0.4398 2562TIP3 H264261 9.290 4.512 12.370 0.2057 0.6349 0.4152 2563TIP3 OH264262 3.652 1.127 2.751 -0.0333 0.1550 0.3775 2563TIP3 H164263 3.590 1.125 2.824 0.3830 -0.0604 0.7267 2563TIP3 H264264 3.671 1.036 2.733 -0.7093 0.1778 -0.5022 2564TIP3 OH264265 7.865 1.444 3.004 -0.7500 0.3079 0.3605 2564TIP3 H164266 7.901 1.358 3.022 1.5565 1.1801 0.2780 2564TIP3 H264267 7.805 1.430 2.930 0.6870 -1.0205 -0.6193 2565TIP3 OH264268 5.000 9.271 0.619 -0.2212 -0.1899 0.2077 2565TIP3 H164269 5.027 9.353 0.578 -0.4405 0.2218 0.8735 2565TIP3 H264270 4.919 9.248 0.574 -0.9109 0.6987 0.9665 2566TIP3 OH264271 9.149 4.026 8.181 0.2056 -0.3001 0.7697 2566TIP3 H164272 9.226 3.974 8.156 -0.6542 -1.5717 0.6970 2566TIP3 H264273 9.186 4.100 8.229 1.5694 -0.1506 -0.4381 2567TIP3 OH264274 5.923 -0.003 1.611 0.0073 0.5946 -0.3493 2567TIP3 H164275 5.944 0.082 1.648 -0.0093 -0.0032 1.1160 2567TIP3 H264276 5.833 0.006 1.578 -0.5136 0.7710 1.0576 2568TIP3 OH264277 10.900 4.724 2.300 0.2811 0.1334 0.3476 2568TIP3 H164278 10.870 4.774 2.224 1.6463 -1.4268 -1.3093 2568TIP3 H264279 10.976 4.773 2.332 0.2837 0.2964 0.0990 2569TIP3 OH264280 5.700 11.743 9.792 -0.2201 0.1683 -0.1181 2569TIP3 H164281 5.745 11.733 9.709 -3.0892 -1.0802 -1.6755 2569TIP3 H264282 5.697 11.655 9.830 -1.2794 0.2091 -0.0623 2570TIP3 OH264283 10.977 8.956 11.327 -0.4055 0.0939 -0.4670 2570TIP3 H164284 11.007 8.908 11.249 1.5990 -0.6503 0.7057 2570TIP3 H264285 10.932 8.891 11.379 0.1595 0.0590 -0.0141 2571TIP3 OH264286 11.224 8.025 0.106 0.4388 0.2828 -0.2685 2571TIP3 H164287 11.260 8.107 0.139 0.1187 0.4665 -0.3644 2571TIP3 H264288 11.161 7.998 0.173 1.1691 -0.3420 0.1799 2572TIP3 OH264289 5.765 2.816 11.491 -0.0951 0.0779 0.1506 2572TIP3 H164290 5.725 2.896 11.524 0.0109 0.7053 -1.1813 2572TIP3 H264291 5.843 2.803 11.545 -1.1213 -0.2105 1.6331 2573TIP3 OH264292 0.246 11.851 11.656 -0.0237 -0.5940 -0.3051 2573TIP3 H164293 0.235 11.935 11.701 -1.4783 -1.5586 1.2662 2573TIP3 H264294 0.215 11.867 11.567 0.3950 0.7026 -0.2428 2574TIP3 OH264295 6.880 5.165 0.191 -0.1964 -0.1090 -0.1944 2574TIP3 H164296 6.973 5.143 0.195 -0.0299 0.6964 0.8372 2574TIP3 H264297 6.836 5.081 0.203 0.3852 -0.4878 -0.6073 2575TIP3 OH264298 1.258 6.109 9.411 -0.4495 0.2416 0.5550 2575TIP3 H164299 1.181 6.064 9.377 0.0680 0.0720 -0.4148 2575TIP3 H264300 1.297 6.047 9.473 0.9209 -1.2164 -1.6237 2576TIP3 OH264301 10.406 8.974 0.456 0.2446 0.2903 -0.6023 2576TIP3 H164302 10.434 9.051 0.406 -0.0469 -0.2051 -1.5583 2576TIP3 H264303 10.327 8.944 0.410 -0.1040 -0.1091 0.2407 2577TIP3 OH264304 8.966 11.440 1.505 0.2186 -0.5207 0.2496 2577TIP3 H164305 8.897 11.373 1.498 0.3766 -0.6698 0.0894 2577TIP3 H264306 9.047 11.390 1.511 0.1726 -0.4250 2.9203 2578TIP3 OH264307 3.349 7.187 4.054 -0.5386 0.4420 -0.3146 2578TIP3 H164308 3.420 7.249 4.071 -0.5672 0.0757 1.2938 2578TIP3 H264309 3.276 7.241 4.025 -0.6353 1.2338 1.2669 2579TIP3 OH264310 5.559 8.331 8.713 -0.2360 0.2379 -0.2786 2579TIP3 H164311 5.608 8.319 8.794 0.1245 0.2839 -0.4833 2579TIP3 H264312 5.546 8.426 8.707 1.5379 0.4788 -1.2803 2580TIP3 OH264313 10.102 1.970 3.753 0.1664 -0.0714 0.7976 2580TIP3 H164314 10.190 2.007 3.761 0.0506 0.3468 0.2349 2580TIP3 H264315 10.115 1.882 3.720 0.3197 0.5116 -0.7716 2581TIP3 OH264316 9.010 11.801 11.338 -0.4820 0.5252 0.6776 2581TIP3 H164317 8.942 11.847 11.387 -0.6198 0.9468 0.1044 2581TIP3 H264318 8.984 11.810 11.246 -0.1951 -0.1981 0.5191 2582TIP3 OH264319 0.975 7.644 10.536 -0.2607 -0.2079 0.1463 2582TIP3 H164320 1.018 7.699 10.602 -0.4200 -2.3101 2.1446 2582TIP3 H264321 0.941 7.705 10.472 2.1162 1.8138 0.6580 2583TIP3 OH264322 4.769 8.617 11.276 0.4050 -0.3524 -0.0975 2583TIP3 H164323 4.835 8.624 11.345 -0.6184 -0.7418 0.9732 2583TIP3 H264324 4.767 8.703 11.235 1.1027 -0.1399 0.3053 2584TIP3 OH264325 0.868 5.763 3.275 0.1986 0.8679 -0.0526 2584TIP3 H164326 0.870 5.699 3.204 -0.1059 -1.4654 1.9288 2584TIP3 H264327 0.918 5.837 3.241 1.5387 -0.8363 -2.0613 2585TIP3 OH264328 5.639 7.509 9.558 -1.0414 -0.0440 -0.0088 2585TIP3 H164329 5.603 7.597 9.565 -0.6531 0.2754 -1.6004 2585TIP3 H264330 5.732 7.522 9.538 -0.6221 -0.8487 1.2498 2586TIP3 OH264331 8.946 2.514 11.590 -0.6698 0.2427 0.4523 2586TIP3 H164332 8.927 2.594 11.640 0.4721 2.1857 -2.0013 2586TIP3 H264333 8.863 2.491 11.550 -1.0606 0.0282 1.3532 2587TIP3 OH264334 10.276 11.623 2.253 -0.1679 0.8387 -0.1507 2587TIP3 H164335 10.285 11.677 2.174 -2.1998 2.0869 0.3941 2587TIP3 H264336 10.241 11.540 2.221 -1.3129 1.4556 -0.5787 2588TIP3 OH264337 10.997 0.342 1.740 0.0960 0.3792 0.1569 2588TIP3 H164338 11.001 0.413 1.805 -0.4497 -0.2109 0.8552 2588TIP3 H264339 11.074 0.288 1.759 -0.0124 0.2591 0.2547 2589TIP3 OH264340 4.586 3.138 3.024 0.1153 -0.4691 -0.6576 2589TIP3 H164341 4.565 3.046 3.005 0.8073 -1.0421 1.0877 2589TIP3 H264342 4.662 3.133 3.082 -0.6068 1.1585 0.4945 2590TIP3 OH264343 1.001 0.498 1.599 0.7367 -0.0244 0.4409 2590TIP3 H164344 0.915 0.528 1.627 0.9775 -1.2960 2.8353 2590TIP3 H264345 1.006 0.521 1.506 -2.0179 0.3780 0.3191 2591TIP3 OH264346 6.599 2.901 9.183 -0.0629 -0.5682 0.2784 2591TIP3 H164347 6.682 2.921 9.139 -0.1934 -0.2754 0.1592 2591TIP3 H264348 6.535 2.956 9.137 -0.0052 0.6872 1.6340 2592TIP3 OH264349 3.487 1.888 12.529 0.4752 0.2961 -0.2323 2592TIP3 H164350 3.524 1.848 12.450 0.9745 -1.4530 0.8283 2592TIP3 H264351 3.562 1.900 12.587 0.0619 1.2359 0.1333 2593TIP3 OH264352 9.809 10.792 9.495 -0.1152 -0.1737 -0.5057 2593TIP3 H164353 9.775 10.797 9.585 1.5458 1.0012 0.1144 2593TIP3 H264354 9.801 10.699 9.472 -0.5313 -0.5102 0.8817 2594TIP3 OH264355 9.164 0.624 11.906 -0.2514 -0.3104 0.0567 2594TIP3 H164356 9.103 0.553 11.926 -1.1028 0.6027 0.7937 2594TIP3 H264357 9.165 0.679 11.985 1.8142 -0.4860 0.2028 2595TIP3 OH264358 3.274 1.224 0.159 -0.1906 -0.4885 -0.8943 2595TIP3 H164359 3.361 1.253 0.186 0.3520 -2.8090 0.1121 2595TIP3 H264360 3.214 1.271 0.217 0.5988 -0.8995 0.2955 2596TIP3 OH264361 11.328 1.876 3.161 0.9775 -0.2216 0.3013 2596TIP3 H164362 11.391 1.865 3.232 1.3842 1.8737 0.3185 2596TIP3 H264363 11.374 1.929 3.096 -0.7480 1.4530 0.3549 2597TIP3 OH264364 9.020 8.925 4.164 0.7628 -0.4189 -0.8800 2597TIP3 H164365 9.029 8.966 4.249 -0.0953 0.3625 -1.1467 2597TIP3 H264366 8.940 8.873 4.171 -1.2503 2.2692 -2.1693 2598TIP3 OH264367 5.283 0.928 2.058 0.4310 -0.1825 -1.0216 2598TIP3 H164368 5.235 0.915 1.977 -0.3439 1.0386 -0.7803 2598TIP3 H264369 5.318 0.842 2.079 -2.6668 -1.4656 -0.5708 2599TIP3 OH264370 6.097 3.265 2.345 -0.2931 -0.2840 0.2186 2599TIP3 H164371 6.110 3.251 2.251 1.0565 2.1108 -0.0578 2599TIP3 H264372 6.019 3.322 2.350 0.8593 1.3589 0.3128 2600TIP3 OH264373 5.919 2.303 1.747 -0.0003 0.1945 0.4699 2600TIP3 H164374 5.866 2.326 1.671 -0.2424 -1.1963 0.1820 2600TIP3 H264375 5.854 2.286 1.817 0.1927 0.9445 0.8332 2601TIP3 OH264376 8.648 10.327 10.140 -0.0445 -0.6693 0.5553 2601TIP3 H164377 8.573 10.376 10.108 0.8161 -0.2718 -0.9977 2601TIP3 H264378 8.721 10.389 10.135 0.6832 -1.4993 0.4920 2602TIP3 OH264379 6.570 0.165 2.279 -0.3092 0.3936 -0.5165 2602TIP3 H164380 6.568 0.139 2.371 1.3218 -0.7078 -0.7476 2602TIP3 H264381 6.575 0.260 2.281 2.0722 0.3254 0.6615 2603TIP3 OH264382 8.448 9.656 3.713 0.2868 0.5151 -0.2469 2603TIP3 H164383 8.400 9.602 3.650 0.6369 -0.2510 0.1265 2603TIP3 H264384 8.462 9.598 3.788 -0.2322 1.4481 0.5988 2604TIP3 OH264385 4.178 7.398 10.954 -0.4076 0.0127 -0.1786 2604TIP3 H164386 4.124 7.474 10.977 0.6006 1.0819 -1.2650 2604TIP3 H264387 4.187 7.350 11.036 -2.7008 -0.0179 0.1198 2605TIP3 OH264388 1.049 6.621 10.199 -0.5550 0.1603 -0.1877 2605TIP3 H164389 1.034 6.535 10.159 -0.5306 0.2587 -0.4125 2605TIP3 H264390 1.052 6.681 10.124 -0.2426 0.3093 -0.0557 2606TIP3 OH264391 4.205 10.713 1.121 -0.6339 0.5447 0.1957 2606TIP3 H164392 4.294 10.678 1.121 -0.2262 1.2251 -3.4808 2606TIP3 H264393 4.215 10.806 1.138 -0.6825 0.5395 0.2525 2607TIP3 OH264394 6.344 0.674 10.278 -0.4408 0.4083 0.2365 2607TIP3 H164395 6.390 0.642 10.201 0.4187 0.6733 0.6168 2607TIP3 H264396 6.276 0.732 10.244 0.5875 1.3404 -0.3003 2608TIP3 OH264397 4.481 3.030 4.142 0.6097 -0.8375 0.0496 2608TIP3 H164398 4.519 2.952 4.183 -0.3700 -1.9066 -0.9858 2608TIP3 H264399 4.537 3.047 4.066 1.7186 0.4206 1.1055 2609TIP3 OH264400 0.242 2.951 8.285 -0.5004 -0.5982 0.2387 2609TIP3 H164401 0.295 2.874 8.306 -0.3139 -1.1343 -1.9123 2609TIP3 H264402 0.252 2.961 8.190 -1.4329 1.4183 0.3122 2610TIP3 OH264403 11.188 0.946 1.410 -0.4323 0.1875 0.9984 2610TIP3 H164404 11.232 0.862 1.421 0.7384 0.4846 -0.9307 2610TIP3 H264405 11.095 0.925 1.402 -0.1655 -0.9059 0.6662 2611TIP3 OH264406 6.348 9.748 11.179 -0.2599 -0.5239 0.0753 2611TIP3 H164407 6.393 9.826 11.146 -0.8812 -0.8561 -1.6523 2611TIP3 H264408 6.255 9.769 11.173 -0.4308 -1.3604 -0.3384 2612TIP3 OH264409 10.088 11.702 0.402 -0.1295 -0.5059 0.3441 2612TIP3 H164410 10.013 11.646 0.422 -1.2330 0.8420 0.1867 2612TIP3 H264411 10.160 11.664 0.452 -0.4634 -2.8347 -0.8162 2613TIP3 OH264412 4.648 5.310 4.197 0.1436 0.4114 -0.0643 2613TIP3 H164413 4.584 5.336 4.131 -1.7891 -0.7920 1.2208 2613TIP3 H264414 4.731 5.301 4.149 -1.0014 0.4376 -2.1293 2614TIP3 OH264415 6.215 2.900 4.893 0.3241 0.4151 0.7910 2614TIP3 H164416 6.140 2.900 4.953 0.2450 -2.5383 0.8472 2614TIP3 H264417 6.291 2.884 4.950 0.5836 0.1617 0.3799 2615TIP3 OH264418 4.829 3.271 2.128 -0.4471 0.0060 -0.0501 2615TIP3 H164419 4.757 3.267 2.191 -0.9761 1.0197 -0.5756 2615TIP3 H264420 4.786 3.281 2.043 0.1530 -3.3283 -0.8926 2616TIP3 OH264421 9.177 10.685 12.314 0.0824 -0.0103 -0.5549 2616TIP3 H164422 9.087 10.716 12.316 -0.3223 -0.9449 -2.2663 2616TIP3 H264423 9.220 10.741 12.250 0.5726 0.0668 -0.1617 2617TIP3 OH264424 2.423 10.467 2.503 0.2275 0.5902 -0.1391 2617TIP3 H164425 2.382 10.527 2.565 -1.1460 0.3073 -0.7347 2617TIP3 H264426 2.437 10.387 2.553 -2.0510 -0.0799 -0.4585 2618TIP3 OH264427 8.504 2.294 9.989 -0.2943 0.2025 -0.2281 2618TIP3 H164428 8.600 2.290 9.994 -0.2625 0.5328 -0.5343 2618TIP3 H264429 8.483 2.384 10.015 -0.3907 0.6881 -1.8597 2619TIP3 OH264430 5.105 0.225 2.525 0.4700 0.2594 -0.4594 2619TIP3 H164431 5.171 0.278 2.570 -0.5145 -0.3485 1.8122 2619TIP3 H264432 5.029 0.283 2.519 0.2609 -0.0117 -0.4124 2620TIP3 OH264433 11.313 9.757 9.222 0.0394 -0.0820 0.6456 2620TIP3 H164434 11.281 9.718 9.304 0.0041 1.6738 1.5248 2620TIP3 H264435 11.384 9.815 9.249 0.2726 0.2576 -0.6256 2621TIP3 OH264436 10.719 2.204 11.692 0.6672 0.0659 -0.3360 2621TIP3 H164437 10.686 2.254 11.767 0.1580 -0.5269 -0.1549 2621TIP3 H264438 10.718 2.266 11.619 -1.0674 0.0276 -0.3933 2622TIP3 OH264439 4.383 7.872 0.974 0.0740 -0.1463 0.9479 2622TIP3 H164440 4.367 7.905 0.885 -0.1282 -0.9588 0.6742 2622TIP3 H264441 4.478 7.867 0.981 0.0851 -1.7228 0.1342 2623TIP3 OH264442 7.523 10.573 0.620 -0.4604 -0.5542 0.8513 2623TIP3 H164443 7.533 10.663 0.589 -0.6823 -0.8657 -0.1660 2623TIP3 H264444 7.541 10.577 0.714 -0.1332 0.4899 0.7490 2624TIP3 OH264445 7.395 6.948 2.285 0.5618 -0.6181 0.5447 2624TIP3 H164446 7.438 6.863 2.293 -0.1315 -1.0901 -0.4724 2624TIP3 H264447 7.347 6.942 2.202 0.7808 0.8897 0.2864 2625TIP3 OH264448 9.572 9.135 1.896 -0.2797 -0.1106 0.0400 2625TIP3 H164449 9.596 9.228 1.897 -0.9256 0.0617 1.6925 2625TIP3 H264450 9.655 9.089 1.907 0.0510 0.2497 -0.8260 2626TIP3 OH264451 11.377 7.926 12.448 -0.6302 -0.5829 0.2856 2626TIP3 H164452 11.305 7.960 12.501 -0.4368 0.3933 -0.0610 2626TIP3 H264453 11.339 7.915 12.361 -0.0841 1.0673 -0.1964 2627TIP3 OH264454 0.624 1.807 10.663 0.6977 0.4690 -0.1558 2627TIP3 H164455 0.685 1.872 10.698 -0.0920 1.2181 -0.1347 2627TIP3 H264456 0.595 1.845 10.580 -1.1044 0.9892 0.6787 2628TIP3 OH264457 4.941 1.361 1.073 0.5028 -0.8945 0.1088 2628TIP3 H164458 4.969 1.276 1.039 -1.1015 -1.1857 -0.5611 2628TIP3 H264459 4.910 1.409 0.996 0.9930 0.1485 0.5433 2629TIP3 OH264460 9.341 8.528 0.957 0.0676 -0.7894 0.0165 2629TIP3 H164461 9.437 8.527 0.963 0.0262 0.0517 1.1568 2629TIP3 H264462 9.317 8.436 0.948 0.9685 -1.0480 0.1266 2630TIP3 OH264463 11.611 6.620 9.727 -0.3501 0.2203 0.2616 2630TIP3 H164464 11.527 6.582 9.701 -0.3935 0.3302 0.2415 2630TIP3 H264465 11.673 6.548 9.722 0.1830 0.7565 -2.5662 2631TIP3 OH264466 7.352 6.386 0.137 0.5741 -0.1698 -0.0729 2631TIP3 H164467 7.362 6.454 0.204 -1.7879 -0.2701 0.4681 2631TIP3 H264468 7.427 6.328 0.150 0.3639 -0.0049 2.3370 2632TIP3 OH264469 5.447 2.381 0.341 0.2864 0.5086 -0.4641 2632TIP3 H164470 5.488 2.422 0.417 0.5952 0.3377 -0.5366 2632TIP3 H264471 5.493 2.418 0.266 1.4152 -0.8503 -0.4942 2633TIP3 OH264472 6.226 4.994 8.870 0.5710 -0.1871 -0.4257 2633TIP3 H164473 6.165 5.067 8.879 0.4725 -0.0371 -2.0271 2633TIP3 H264474 6.233 4.958 8.958 0.0991 1.3271 0.2694 2634TIP3 OH264475 9.449 10.152 9.724 1.1931 0.2058 0.8209 2634TIP3 H164476 9.417 10.232 9.766 0.9842 1.8444 -2.1978 2634TIP3 H264477 9.375 10.121 9.671 1.0354 -2.4714 2.4040 2635TIP3 OH264478 6.082 6.332 0.803 0.1684 1.0194 -0.2138 2635TIP3 H164479 6.090 6.244 0.766 -1.0791 0.3765 0.9382 2635TIP3 H264480 6.138 6.331 0.881 -1.8757 0.2565 1.3730 2636TIP3 OH264481 7.210 5.914 4.152 0.7207 0.5522 -0.1578 2636TIP3 H164482 7.254 5.941 4.233 0.1669 -1.4489 0.8741 2636TIP3 H264483 7.144 5.851 4.180 -0.6861 1.0977 -2.0178 2637TIP3 OH264484 6.452 10.919 1.093 -0.4204 -0.0325 -0.0607 2637TIP3 H164485 6.454 10.832 1.133 -0.9873 0.2986 0.7142 2637TIP3 H264486 6.537 10.958 1.113 -1.6067 1.1650 3.2608 2638TIP3 OH264487 3.887 7.195 9.082 0.0394 0.2006 -0.1549 2638TIP3 H164488 3.822 7.145 9.132 0.3834 -0.9426 -0.7966 2638TIP3 H264489 3.909 7.269 9.139 1.1793 -1.5796 1.9076 2639TIP3 OH264490 10.324 8.991 0.966 -0.4660 -0.0354 0.0567 2639TIP3 H164491 10.305 9.084 0.960 1.6645 0.4660 0.3499 2639TIP3 H264492 10.299 8.956 0.880 0.6558 1.2235 -0.8317 2640TIP3 OH264493 1.597 5.208 9.181 -0.3987 0.5617 -0.4441 2640TIP3 H164494 1.592 5.145 9.253 0.0237 -1.4965 -2.1002 2640TIP3 H264495 1.508 5.244 9.174 -0.6722 0.1024 0.5026 2641TIP3 OH264496 0.851 1.858 4.597 0.4295 -0.3677 0.0534 2641TIP3 H164497 0.773 1.804 4.580 -0.2625 0.7324 -0.3810 2641TIP3 H264498 0.823 1.947 4.577 2.1043 -0.0611 -1.0863 2642TIP3 OH264499 4.179 8.357 4.113 0.1540 -0.0325 0.2371 2642TIP3 H164500 4.190 8.407 4.194 -1.8240 -0.0033 0.5298 2642TIP3 H264501 4.128 8.280 4.139 -0.4506 -0.0633 -0.9651 2643TIP3 OH264502 5.673 6.477 3.029 0.1912 -0.0870 0.2604 2643TIP3 H164503 5.679 6.394 2.981 1.0426 -0.3886 0.8652 2643TIP3 H264504 5.583 6.481 3.059 0.3116 -1.1298 0.8078 2644TIP3 OH264505 9.113 1.558 4.180 0.3586 0.1161 -0.3306 2644TIP3 H164506 9.134 1.597 4.265 2.1800 -1.8672 0.2077 2644TIP3 H264507 9.017 1.552 4.179 0.0754 3.0868 0.1651 2645TIP3 OH264508 3.856 5.462 11.969 -0.3907 0.0005 -0.8525 2645TIP3 H164509 3.884 5.526 11.903 -0.1042 -1.2503 -1.9913 2645TIP3 H264510 3.926 5.397 11.969 -1.4329 -1.1442 -0.8945 2646TIP3 OH264511 6.950 4.829 10.405 0.0757 0.1728 -0.0256 2646TIP3 H164512 7.014 4.802 10.471 0.1656 0.5863 0.0560 2646TIP3 H264513 7.003 4.857 10.330 -0.0029 0.7470 0.1308 2647TIP3 OH264514 9.761 2.670 0.892 -0.0009 0.5292 -0.0245 2647TIP3 H164515 9.819 2.593 0.892 -0.3438 0.2477 1.2341 2647TIP3 H264516 9.805 2.733 0.950 -0.4766 0.6754 0.1859 2648TIP3 OH264517 1.483 6.556 2.380 0.3049 -0.0005 0.5406 2648TIP3 H164518 1.548 6.497 2.343 -0.2424 -0.8284 0.8741 2648TIP3 H264519 1.504 6.641 2.342 0.1798 -0.6715 -1.1254 2649TIP3 OH264520 9.495 1.843 1.946 -0.4829 -0.3745 0.3130 2649TIP3 H164521 9.461 1.754 1.938 0.6295 -0.7567 -0.4130 2649TIP3 H264522 9.541 1.858 1.864 1.4895 -0.0812 1.4164 2650TIP3 OH264523 5.140 9.308 0.097 -0.5956 -0.5135 -0.2452 2650TIP3 H164524 5.185 9.250 0.158 0.8378 0.5867 -0.2228 2650TIP3 H264525 5.049 9.277 0.097 -0.0361 -2.2506 0.3430 2651TIP3 OH264526 2.550 1.074 3.201 0.1818 0.1169 0.3499 2651TIP3 H164527 2.506 1.140 3.147 1.8378 -0.5241 -1.9753 2651TIP3 H264528 2.502 0.993 3.183 -0.5974 0.2856 1.6002 2652TIP3 OH264529 11.326 3.237 1.016 -0.4161 0.4969 0.3372 2652TIP3 H164530 11.393 3.178 0.982 -3.8038 -3.8535 0.3119 2652TIP3 H264531 11.342 3.240 1.110 -0.0162 -0.2094 0.2937 2653TIP3 OH264532 2.618 1.311 2.634 -0.5684 0.5975 0.6762 2653TIP3 H164533 2.534 1.270 2.611 -0.3126 0.0413 0.7117 2653TIP3 H264534 2.684 1.256 2.591 -0.3180 2.4869 -1.5188 2654TIP3 OH264535 3.546 9.618 7.921 -0.4088 0.1389 -0.7035 2654TIP3 H164536 3.467 9.665 7.894 -1.2428 -0.6695 0.2049 2654TIP3 H264537 3.536 9.531 7.882 -0.6362 -0.3865 0.4754 2655TIP3 OH264538 0.936 5.036 10.268 0.2472 0.5295 0.1564 2655TIP3 H164539 1.002 5.018 10.335 0.0733 -0.4178 0.0901 2655TIP3 H264540 0.859 5.065 10.317 0.3561 0.5538 0.3126 2656TIP3 OH264541 10.333 2.606 2.950 0.3156 -0.2566 0.0565 2656TIP3 H164542 10.365 2.692 2.920 0.8570 0.3366 2.1752 2656TIP3 H264543 10.241 2.604 2.925 -0.1639 1.7037 1.4484 2657TIP3 OH264544 9.257 4.738 3.239 -0.1539 0.0410 -0.3921 2657TIP3 H164545 9.224 4.664 3.291 2.4351 -0.7301 0.3288 2657TIP3 H264546 9.311 4.697 3.172 1.1027 1.2361 -0.1620 2658TIP3 OH264547 3.452 7.232 12.382 -0.3104 0.3264 0.2230 2658TIP3 H164548 3.505 7.298 12.338 -0.4565 0.0561 -0.3678 2658TIP3 H264549 3.443 7.264 12.472 1.2485 0.1390 0.4739 2659TIP3 OH264550 10.546 3.831 1.113 -0.3397 0.2122 -0.2828 2659TIP3 H164551 10.509 3.874 1.190 -0.1306 -2.0404 1.1545 2659TIP3 H264552 10.516 3.741 1.119 0.8927 -0.3662 -2.0731 2660TIP3 OH264553 11.849 11.149 1.810 -0.3070 -0.5335 0.0152 2660TIP3 H164554 11.913 11.215 1.836 -0.5858 -0.7126 1.2211 2660TIP3 H264555 11.895 11.095 1.746 0.6964 -0.5631 0.7347 2661TIP3 OH264556 11.113 7.096 4.775 -0.1993 -0.0308 -0.2501 2661TIP3 H164557 11.106 7.138 4.861 1.0264 -1.8733 0.8240 2661TIP3 H264558 11.074 7.159 4.714 -1.0228 1.3775 1.6254 2662TIP3 OH264559 11.109 8.207 3.093 0.1320 -0.1281 -0.1870 2662TIP3 H164560 11.132 8.150 3.020 -0.2323 -1.4699 0.7199 2662TIP3 H264561 11.013 8.212 3.091 0.1903 1.1503 -0.7554 2663TIP3 OH264562 2.145 8.118 1.800 -0.7543 -0.3431 -0.3918 2663TIP3 H164563 2.071 8.163 1.760 -1.0789 -1.3824 -1.0156 2663TIP3 H264564 2.107 8.038 1.837 -0.6088 0.8399 2.6609 2664TIP3 OH264565 1.350 11.351 0.730 0.9375 0.3884 0.2263 2664TIP3 H164566 1.349 11.272 0.676 -0.3934 -0.2722 1.1823 2664TIP3 H264567 1.305 11.417 0.677 0.2421 -0.0649 0.2404 2665TIP3 OH264568 9.487 5.709 1.492 -0.3003 -0.4392 0.9218 2665TIP3 H164569 9.518 5.621 1.471 0.4012 0.1870 -0.8285 2665TIP3 H264570 9.507 5.719 1.585 -0.4639 -2.1314 1.1797 2666TIP3 OH264571 2.040 1.199 12.101 -0.3250 0.5614 -0.3300 2666TIP3 H164572 2.080 1.131 12.156 -1.7891 -0.4454 -0.4425 2666TIP3 H264573 2.104 1.270 12.100 1.0871 -0.6497 0.1294 2667TIP3 OH264574 1.336 5.947 2.880 -0.1051 0.4028 0.5200 2667TIP3 H164575 1.430 5.944 2.864 -0.1676 1.7561 -0.2930 2667TIP3 H264576 1.328 5.977 2.971 0.2374 -0.2100 0.7573 2668TIP3 OH264577 8.769 3.011 12.947 0.2793 0.3296 -0.3344 2668TIP3 H164578 8.761 2.954 12.870 0.7570 0.5390 -0.5411 2668TIP3 H264579 8.703 2.977 13.008 0.1150 -0.0402 -0.7063 2669TIP3 OH264580 5.180 6.509 7.972 -0.0415 0.3062 -0.1397 2669TIP3 H164581 5.238 6.475 7.904 -0.9029 -0.5951 -0.4310 2669TIP3 H264582 5.189 6.604 7.965 0.4461 0.2034 -1.0128 2670TIP3 OH264583 5.984 5.995 10.425 -0.0287 -0.4424 0.2333 2670TIP3 H164584 5.980 6.069 10.363 1.0224 -1.8284 -1.5927 2670TIP3 H264585 6.066 6.009 10.472 -0.0593 -0.1994 0.2178 2671TIP3 OH264586 11.257 4.813 9.623 -0.2994 -0.2022 0.5300 2671TIP3 H164587 11.204 4.873 9.676 0.7220 -0.2297 1.6344 2671TIP3 H264588 11.348 4.837 9.643 0.1358 -0.0734 -1.4146 2672TIP3 OH264589 9.425 8.416 8.492 0.4289 -0.6981 -0.5684 2672TIP3 H164590 9.470 8.469 8.427 0.4607 -1.1206 -0.8926 2672TIP3 H264591 9.344 8.464 8.510 1.1727 0.2570 0.2984 2673TIP3 OH264592 2.321 11.017 10.954 0.0513 -0.0211 -0.1711 2673TIP3 H164593 2.277 11.052 10.876 0.3627 -0.4953 -0.5707 2673TIP3 H264594 2.385 11.084 10.977 -2.5130 1.9150 1.9637 2674TIP3 OH264595 9.363 6.162 11.336 -0.3758 -0.1181 0.0675 2674TIP3 H164596 9.344 6.131 11.247 0.4504 -2.6862 0.6864 2674TIP3 H264597 9.314 6.102 11.393 0.8001 0.1242 1.3843 2675TIP3 OH264598 1.549 8.775 0.132 0.4233 0.8413 0.2859 2675TIP3 H164599 1.485 8.735 0.074 0.6851 0.0690 0.5157 2675TIP3 H264600 1.515 8.863 0.149 0.2728 1.0255 -0.9112 2676TIP3 OH264601 9.223 2.691 11.521 -0.3868 0.6910 0.0159 2676TIP3 H164602 9.250 2.770 11.567 0.7677 0.1833 0.2379 2676TIP3 H264603 9.148 2.659 11.571 0.8677 0.1268 1.6080 2677TIP3 OH264604 0.470 2.826 7.552 0.2789 0.2468 -0.6197 2677TIP3 H164605 0.507 2.786 7.473 1.3368 -0.6855 0.3035 2677TIP3 H264606 0.399 2.767 7.578 -0.7861 1.1257 -1.4404 2678TIP3 OH264607 11.731 9.023 12.264 -0.1861 -0.1267 0.2197 2678TIP3 H164608 11.795 9.094 12.261 -0.6109 0.3718 2.0886 2678TIP3 H264609 11.661 9.052 12.206 0.3732 0.2244 -0.2931 2679TIP3 OH264610 0.298 2.578 1.858 -1.1083 0.3131 -0.0771 2679TIP3 H164611 0.255 2.587 1.773 -2.2508 0.8508 0.5277 2679TIP3 H264612 0.226 2.579 1.921 -0.3164 -0.6345 0.8706 2680TIP3 OH264613 10.157 11.041 2.710 0.6398 0.5102 0.1714 2680TIP3 H164614 10.081 11.067 2.658 0.8663 1.1855 0.1711 2680TIP3 H264615 10.156 10.945 2.708 1.3196 0.4792 -2.1207 2681TIP3 OH264616 2.510 11.651 2.562 -0.2431 0.4117 0.6742 2681TIP3 H164617 2.500 11.745 2.580 2.3266 0.9284 -0.1750 2681TIP3 H264618 2.596 11.629 2.596 0.5283 -0.8890 -1.8480 2682TIP3 OH264619 0.515 9.592 1.825 -0.4503 -0.5811 0.0961 2682TIP3 H164620 0.515 9.600 1.920 -0.6720 3.6683 -0.0460 2682TIP3 H264621 0.428 9.558 1.804 -1.8669 1.8945 1.4352 2683TIP3 OH264622 5.016 9.801 12.610 0.6878 -0.3653 0.1112 2683TIP3 H164623 5.004 9.840 12.523 -0.5425 -1.2030 -0.1348 2683TIP3 H264624 4.928 9.774 12.636 1.0490 -0.1899 1.6092 2684TIP3 OH264625 3.249 5.255 10.389 0.0659 -0.1775 -0.1347 2684TIP3 H164626 3.237 5.183 10.327 -0.6751 1.1108 -1.5556 2684TIP3 H264627 3.200 5.328 10.351 -1.6795 0.3023 2.6925 2685TIP3 OH264628 7.883 9.603 1.866 -0.1071 -0.0475 -0.1093 2685TIP3 H164629 7.808 9.644 1.822 -0.8246 0.4730 1.5135 2685TIP3 H264630 7.865 9.509 1.862 -0.5300 0.0398 -0.3137 2686TIP3 OH264631 10.194 2.673 0.651 -0.1120 0.2384 0.5497 2686TIP3 H164632 10.137 2.608 0.693 0.7012 1.6902 4.3272 2686TIP3 H264633 10.137 2.749 0.638 0.0893 0.4540 0.9142 2687TIP3 OH264634 11.656 11.068 10.867 0.1432 0.1242 -0.3503 2687TIP3 H164635 11.572 11.096 10.831 0.1660 -0.2644 -0.7075 2687TIP3 H264636 11.702 11.150 10.885 -0.3264 0.3411 -0.1114 2688TIP3 OH264637 3.719 1.437 2.281 -0.3439 0.0514 -0.2332 2688TIP3 H164638 3.652 1.505 2.283 -0.9853 -0.5073 -1.5185 2688TIP3 H264639 3.688 1.375 2.215 -0.5466 -2.3045 1.9564 2689TIP3 OH264640 5.467 8.287 3.349 -0.2792 0.2791 0.4494 2689TIP3 H164641 5.532 8.230 3.308 -0.9190 -0.4592 0.4257 2689TIP3 H264642 5.451 8.247 3.435 -1.3037 -0.0386 0.1267 2690TIP3 OH264643 5.261 5.986 12.796 0.2303 0.1275 -0.1788 2690TIP3 H164644 5.310 6.049 12.848 -0.5880 -0.6328 1.5953 2690TIP3 H264645 5.197 5.949 12.857 -0.8584 -0.7260 -1.7696 2691TIP3 OH264646 10.377 11.795 10.218 -0.6605 -0.3570 -0.0417 2691TIP3 H164647 10.409 11.848 10.291 -1.2597 -0.2433 0.1423 2691TIP3 H264648 10.433 11.718 10.217 0.3547 0.3482 -0.4234 2692TIP3 OH264649 4.674 5.552 3.293 -0.8115 0.3719 -0.6010 2692TIP3 H164650 4.682 5.625 3.232 -0.4110 -0.5144 -1.6597 2692TIP3 H264651 4.764 5.529 3.316 -0.9584 0.6745 0.3198 2693TIP3 OH264652 7.677 9.560 3.233 0.1918 0.6603 0.2277 2693TIP3 H164653 7.724 9.491 3.279 1.6402 0.9334 -0.7687 2693TIP3 H264654 7.624 9.603 3.300 1.3268 0.2969 1.3847 2694TIP3 OH264655 9.234 8.772 1.060 0.5290 0.0430 0.0564 2694TIP3 H164656 9.184 8.732 1.131 -2.0784 -0.3167 -1.8316 2694TIP3 H264657 9.255 8.698 1.001 -0.2106 0.7486 -1.1305 2695TIP3 OH264658 10.474 3.373 3.571 -0.0602 0.1290 -0.8942 2695TIP3 H164659 10.398 3.389 3.516 -1.4753 0.4424 1.0622 2695TIP3 H264660 10.461 3.429 3.648 0.9635 -1.5316 0.5625 2696TIP3 OH264661 11.517 1.261 10.871 -0.4151 0.2715 -0.2047 2696TIP3 H164662 11.486 1.270 10.781 -0.3970 1.9025 -0.0927 2696TIP3 H264663 11.437 1.262 10.924 -0.4518 -1.1283 -0.2080 2697TIP3 OH264664 1.858 0.284 11.797 0.0207 -0.0565 0.5436 2697TIP3 H164665 1.870 0.372 11.832 1.5500 -0.7616 1.8989 2697TIP3 H264666 1.866 0.295 11.702 1.9060 1.0438 0.7835 2698TIP3 OH264667 7.730 6.078 2.700 -0.7564 -0.0443 -0.2033 2698TIP3 H164668 7.728 6.146 2.768 2.5388 1.4200 -1.3658 2698TIP3 H264669 7.687 6.118 2.625 1.5118 1.0518 -1.0084 2699TIP3 OH264670 3.048 9.413 11.592 -0.1476 0.0696 -0.3948 2699TIP3 H164671 3.026 9.350 11.524 0.4238 -1.9065 1.1379 2699TIP3 H264672 3.116 9.371 11.644 2.4561 3.1875 -0.9611 2700TIP3 OH264673 8.394 6.896 10.503 0.2459 -0.2866 -0.9753 2700TIP3 H164674 8.473 6.849 10.531 0.4567 -0.1245 -1.3047 2700TIP3 H264675 8.327 6.867 10.565 0.8410 0.5079 0.0816 2701TIP3 OH264676 0.076 9.441 9.664 -0.0340 0.5070 0.2126 2701TIP3 H164677 0.047 9.473 9.749 -0.6318 1.7046 -0.4147 2701TIP3 H264678 0.172 9.440 9.669 -0.0351 1.5306 0.5721 2702TIP3 OH264679 10.295 5.109 9.440 0.5087 -0.0956 0.0413 2702TIP3 H164680 10.282 5.148 9.526 1.2061 1.0061 -0.3300 2702TIP3 H264681 10.325 5.020 9.459 0.1587 -0.0379 0.9270 2703TIP3 OH264682 1.221 1.889 1.357 -0.0932 -0.4023 0.6483 2703TIP3 H164683 1.180 1.962 1.311 0.7338 -0.4816 -0.2610 2703TIP3 H264684 1.150 1.849 1.408 -1.0807 -0.3541 -0.6337 2704TIP3 OH264685 10.316 2.092 9.450 0.4174 0.0413 -0.2061 2704TIP3 H164686 10.403 2.082 9.409 0.3422 1.2656 -0.7110 2704TIP3 H264687 10.316 2.028 9.521 1.3104 -0.7659 -0.8909 2705TIP3 OH264688 11.755 0.438 3.306 0.4222 0.1513 0.0532 2705TIP3 H164689 11.660 0.430 3.304 0.4212 -1.4588 2.3625 2705TIP3 H264690 11.787 0.369 3.247 0.1129 -1.5818 1.7985 2706TIP3 OH264691 9.257 5.038 9.083 0.2972 -0.1404 0.0454 2706TIP3 H164692 9.162 5.029 9.078 0.3404 0.1312 -2.6066 2706TIP3 H264693 9.271 5.132 9.096 0.1820 -0.0042 -0.7361 2707TIP3 OH264694 8.867 6.824 10.110 -0.5346 0.4810 0.2274 2707TIP3 H164695 8.888 6.739 10.072 -2.7613 -0.0215 -0.0274 2707TIP3 H264696 8.934 6.883 10.076 -0.3843 -0.6750 -1.6050 2708TIP3 OH264697 4.552 5.556 10.541 -0.1014 0.2295 0.0729 2708TIP3 H164698 4.594 5.480 10.502 0.8539 0.3938 0.7304 2708TIP3 H264699 4.559 5.541 10.635 -0.7749 0.6716 0.1979 2709TIP3 OH264700 8.430 10.428 2.195 0.3952 0.0607 0.1889 2709TIP3 H164701 8.501 10.377 2.235 0.0671 1.2316 2.4876 2709TIP3 H264702 8.473 10.483 2.130 1.3539 -0.4208 0.4006 2710TIP3 OH264703 1.056 6.847 9.035 -1.0544 -0.4023 -0.0302 2710TIP3 H164704 1.019 6.884 8.954 -0.3238 0.1754 -0.1105 2710TIP3 H264705 1.151 6.848 9.020 -0.9616 -1.1407 0.4810 2711TIP3 OH264706 2.083 7.293 12.283 0.1511 -0.0027 0.5236 2711TIP3 H164707 1.998 7.282 12.326 0.1674 -0.0698 0.5387 2711TIP3 H264708 2.141 7.233 12.329 0.2188 0.0797 0.5448 2712TIP3 OH264709 1.472 2.073 8.728 -0.2174 0.1328 0.1142 2712TIP3 H164710 1.475 2.132 8.653 0.8958 0.2206 0.2097 2712TIP3 H264711 1.535 2.004 8.706 -3.9703 -3.1657 -1.7020 2713TIP3 OH264712 4.551 7.185 12.027 -0.4050 0.1748 1.2565 2713TIP3 H164713 4.477 7.187 11.967 0.8883 0.8279 -0.4009 2713TIP3 H264714 4.559 7.094 12.054 -0.4008 -0.3513 -0.4152 2714TIP3 OH264715 5.014 7.198 2.075 -0.0921 0.5226 0.0483 2714TIP3 H164716 4.972 7.115 2.053 -1.2590 1.0606 0.2085 2714TIP3 H264717 5.083 7.207 2.009 1.1540 -1.3485 0.9928 2715TIP3 OH264718 3.968 10.445 8.515 0.1081 0.7533 -0.2833 2715TIP3 H164719 4.054 10.486 8.514 1.6607 -2.2471 -0.0844 2715TIP3 H264720 3.956 10.415 8.605 -1.6298 1.9224 -0.0610 2716TIP3 OH264721 1.772 9.945 1.044 0.0783 0.0434 0.3288 2716TIP3 H164722 1.735 9.949 1.133 -1.2641 -0.4134 -0.1754 2716TIP3 H264723 1.729 10.017 0.997 2.7943 2.0577 0.6963 2717TIP3 OH264724 11.470 7.408 2.215 0.7626 0.3107 0.0292 2717TIP3 H164725 11.536 7.348 2.182 1.4471 0.4546 1.0780 2717TIP3 H264726 11.396 7.397 2.156 0.2047 -2.8236 1.1110 2718TIP3 OH264727 8.431 0.313 3.628 -0.5746 0.2945 -0.3207 2718TIP3 H164728 8.505 0.314 3.568 -1.1993 2.8533 -1.1848 2718TIP3 H264729 8.389 0.228 3.614 0.3899 0.0742 -2.1021 2719TIP3 OH264730 4.486 5.415 2.164 0.9684 -0.6139 0.5810 2719TIP3 H164731 4.565 5.421 2.110 0.3516 1.1766 -0.2009 2719TIP3 H264732 4.432 5.348 2.122 0.8242 0.2333 -0.6280 2720TIP3 OH264733 9.832 4.065 10.914 -0.5487 0.0385 -0.3690 2720TIP3 H164734 9.850 4.132 10.848 0.6409 -0.3383 -0.4429 2720TIP3 H264735 9.795 4.114 10.988 -0.5568 0.6497 -0.7724 2721TIP3 OH264736 7.009 10.182 1.840 0.4505 -0.1828 0.1313 2721TIP3 H164737 7.048 10.263 1.873 3.0302 -1.5372 0.6435 2721TIP3 H264738 7.065 10.157 1.766 1.2865 -2.7343 1.5202 2722TIP3 OH264739 11.751 0.387 11.338 -0.3472 0.4838 0.3437 2722TIP3 H164740 11.798 0.455 11.290 0.5428 0.3487 1.0129 2722TIP3 H264741 11.727 0.322 11.271 0.0128 0.7776 -0.0714 2723TIP3 OH264742 9.650 2.425 8.834 0.0063 -0.6234 0.3966 2723TIP3 H164743 9.622 2.371 8.760 -0.0526 0.3071 -0.2892 2723TIP3 H264744 9.691 2.364 8.895 -1.4908 -1.6695 0.3899 2724TIP3 OH264745 0.637 2.756 2.805 -1.0399 -0.3382 0.0893 2724TIP3 H164746 0.654 2.664 2.783 2.4649 0.1105 0.2500 2724TIP3 H264747 0.614 2.754 2.898 1.3396 -1.0030 0.7489 2725TIP3 OH264748 5.472 5.547 2.496 0.1762 0.1810 -0.5105 2725TIP3 H164749 5.549 5.558 2.439 0.9179 -2.4949 -0.1553 2725TIP3 H264750 5.398 5.543 2.436 0.2855 2.5467 -0.8761 2726TIP3 OH264751 0.751 9.404 0.017 0.2498 -0.4312 -0.3627 2726TIP3 H164752 0.748 9.323 -0.034 1.7251 0.1407 -1.4239 2726TIP3 H264753 0.843 9.413 0.043 0.6148 1.9797 -2.1335 2727TIP3 OH264754 11.692 1.423 9.101 0.3431 0.1837 -0.6968 2727TIP3 H164755 11.696 1.409 9.196 0.4492 0.5608 -0.6449 2727TIP3 H264756 11.606 1.462 9.086 -0.1349 -0.9046 -0.8958 2728TIP3 OH264757 2.896 11.728 9.767 -0.0527 0.6722 -0.2650 2728TIP3 H164758 2.833 11.762 9.704 0.0968 0.1713 -0.6928 2728TIP3 H264759 2.895 11.633 9.754 0.0274 0.5664 0.4434 2729TIP3 OH264760 6.241 9.110 12.611 -0.8457 -0.0846 -0.2085 2729TIP3 H164761 6.251 9.201 12.581 3.5039 -0.6046 -0.9338 2729TIP3 H264762 6.290 9.106 12.693 -0.7176 -1.8247 -0.3311 2730TIP3 OH264763 9.099 11.300 3.588 0.6675 0.1168 -0.2033 2730TIP3 H164764 9.074 11.243 3.515 0.5678 -1.4155 0.9837 2730TIP3 H264765 9.018 11.342 3.614 0.3700 -0.6410 0.1133 2731TIP3 OH264766 0.982 9.711 10.998 -0.6803 0.2942 0.4578 2731TIP3 H164767 0.956 9.801 10.982 -0.0917 0.7452 1.9006 2731TIP3 H264768 0.902 9.660 10.989 -0.7853 0.7411 -1.6980 2732TIP3 OH264769 3.289 5.513 12.096 -0.5738 -0.0008 0.0991 2732TIP3 H164770 3.306 5.600 12.133 -2.6410 1.8148 -2.7927 2732TIP3 H264771 3.359 5.500 12.032 -2.1025 1.2345 -1.9492 2733TIP3 OH264772 10.059 1.503 11.986 0.2080 0.4194 0.3021 2733TIP3 H164773 9.994 1.525 11.919 -0.7611 0.4043 1.2130 2733TIP3 H264774 10.008 1.466 12.058 1.1282 1.1912 1.3842 2734TIP3 OH264775 9.426 11.621 2.464 0.2104 -0.4978 -0.2219 2734TIP3 H164776 9.479 11.681 2.411 -0.3416 -2.4608 -3.2473 2734TIP3 H264777 9.336 11.646 2.446 0.0142 -0.4561 0.7725 2735TIP3 OH264778 0.741 6.281 9.465 -0.0663 -0.4407 -0.9720 2735TIP3 H164779 0.652 6.251 9.445 -0.2858 -0.5431 0.1210 2735TIP3 H264780 0.732 6.329 9.547 0.9270 -0.6504 -0.7319 2736TIP3 OH264781 8.047 2.764 12.976 0.5409 0.3435 -0.7048 2736TIP3 H164782 8.047 2.855 12.947 -0.3056 0.6001 0.0823 2736TIP3 H264783 7.956 2.735 12.965 0.9600 -0.6883 -1.7727 2737TIP3 OH264784 0.067 9.938 0.201 0.2341 -0.0418 -0.5678 2737TIP3 H164785 0.074 10.032 0.219 -1.7597 -0.2909 2.2016 2737TIP3 H264786 0.157 9.907 0.198 0.9385 1.9198 -1.5058 2738TIP3 OH264787 11.020 0.792 9.432 -0.2934 -0.8342 0.1968 2738TIP3 H164788 11.026 0.858 9.502 -1.6676 -1.9422 1.4252 2738TIP3 H264789 11.106 0.794 9.390 -0.3328 1.8340 0.0722 2739TIP3 OH264790 2.539 10.466 9.173 0.0103 -0.1313 0.0258 2739TIP3 H164791 2.540 10.561 9.170 -0.9755 -0.1338 -1.5483 2739TIP3 H264792 2.631 10.441 9.164 0.4799 0.6420 2.0556 2740TIP3 OH264793 9.678 2.589 9.306 -0.4043 -0.2069 -0.4870 2740TIP3 H164794 9.654 2.569 9.216 -2.5767 0.5830 -0.1395 2740TIP3 H264795 9.603 2.560 9.358 0.0316 0.9740 0.8719 2741TIP3 OH264796 11.155 10.376 9.491 0.0674 0.2885 -0.1298 2741TIP3 H164797 11.194 10.458 9.459 1.1976 -0.3317 -0.4073 2741TIP3 H264798 11.230 10.318 9.506 -0.5896 -0.2068 1.5162 2742TIP3 OH264799 1.148 9.732 3.278 0.7535 0.5565 0.2244 2742TIP3 H164800 1.062 9.752 3.242 1.1803 0.1330 -1.0840 2742TIP3 H264801 1.207 9.731 3.202 1.5162 -1.3620 0.7613 2743TIP3 OH264802 9.157 8.875 11.059 -0.5163 0.4293 -0.1868 2743TIP3 H164803 9.068 8.877 11.024 -0.9410 3.1435 0.7834 2743TIP3 H264804 9.213 8.895 10.984 -0.8670 0.3430 -0.4706 2744TIP3 OH264805 5.529 8.214 2.701 0.0436 -0.0961 0.3443 2744TIP3 H164806 5.433 8.213 2.707 -0.1140 0.0527 -1.5941 2744TIP3 H264807 5.556 8.125 2.724 -0.6573 -0.4788 -0.2937 2745TIP3 OH264808 7.191 7.563 3.333 -0.0803 -0.5154 -0.6376 2745TIP3 H164809 7.234 7.619 3.268 -0.2161 -0.5812 -0.7817 2745TIP3 H264810 7.178 7.621 3.409 -0.4351 -0.2890 -0.8730 2746TIP3 OH264811 11.158 0.888 -0.003 0.0741 -0.2155 0.4976 2746TIP3 H164812 11.093 0.942 0.041 0.4900 -0.2794 1.2057 2746TIP3 H264813 11.224 0.870 0.064 1.2196 0.4963 -0.3998 2747TIP3 OH264814 5.348 7.970 12.419 0.6000 -0.2138 0.4232 2747TIP3 H164815 5.401 7.909 12.368 -0.1540 -1.6032 1.2577 2747TIP3 H264816 5.341 7.930 12.506 -2.7050 -0.6608 0.0680 2748TIP3 OH264817 11.705 11.338 2.294 -0.3097 0.2546 -0.0312 2748TIP3 H164818 11.635 11.343 2.229 0.0724 0.1494 -0.4629 2748TIP3 H264819 11.677 11.271 2.356 -1.3023 1.3012 0.6912 2749TIP3 OH264820 1.584 11.555 9.472 -0.5475 0.5897 -0.6890 2749TIP3 H164821 1.612 11.630 9.420 2.3282 -0.6748 -1.1555 2749TIP3 H264822 1.632 11.564 9.554 0.5515 -1.1541 -1.0944 2750TIP3 OH264823 5.616 6.851 2.662 -0.0219 -0.2193 0.2898 2750TIP3 H164824 5.666 6.771 2.680 0.7810 -0.1860 -1.5164 2750TIP3 H264825 5.620 6.860 2.567 3.0525 3.8699 0.5157 2751TIP3 OH264826 0.259 10.788 11.575 -0.0833 0.2113 -0.0361 2751TIP3 H164827 0.302 10.831 11.501 0.1096 -0.6375 -0.4256 2751TIP3 H264828 0.246 10.858 11.639 2.5139 0.3662 0.4186 2752TIP3 OH264829 4.226 8.062 8.417 0.1632 -0.5936 -0.2947 2752TIP3 H164830 4.279 8.015 8.354 0.4649 1.1095 -1.3832 2752TIP3 H264831 4.267 8.044 8.502 1.7833 -0.2687 -0.9736 2753TIP3 OH264832 0.730 6.919 12.561 -0.1896 0.5019 0.4360 2753TIP3 H164833 0.778 6.935 12.480 0.0692 -0.6607 0.3541 2753TIP3 H264834 0.792 6.875 12.618 -0.9862 -0.5285 0.5330 2754TIP3 OH264835 9.181 5.032 4.307 0.7452 -0.1283 0.1919 2754TIP3 H164836 9.222 4.948 4.285 2.1138 0.0967 1.7270 2754TIP3 H264837 9.094 5.008 4.340 -0.1441 -0.6751 -2.2583 2755TIP3 OH264838 9.492 2.308 11.665 0.1592 0.1043 -0.1603 2755TIP3 H164839 9.459 2.325 11.753 -1.6670 0.5631 -0.8947 2755TIP3 H264840 9.463 2.383 11.613 1.6690 0.1103 -1.0736 2756TIP3 OH264841 0.878 11.145 0.069 -0.7468 -0.0698 0.2432 2756TIP3 H164842 0.786 11.171 0.061 -0.2051 1.4095 -2.8903 2756TIP3 H264843 0.884 11.065 0.016 0.0944 1.0799 -1.5063 2757TIP3 OH264844 9.428 5.066 9.891 -0.1245 0.4001 -0.5877 2757TIP3 H164845 9.393 5.037 9.807 1.3594 -0.2368 -1.0172 2757TIP3 H264846 9.483 5.142 9.869 -0.5493 0.8732 -0.0450 2758TIP3 OH264847 4.498 3.064 8.965 0.1101 0.3258 -0.2237 2758TIP3 H164848 4.505 3.028 9.054 0.0859 -1.1255 -0.7781 2758TIP3 H264849 4.541 3.149 8.970 -0.1857 0.4071 1.2590 2759TIP3 OH264850 6.863 4.191 2.491 0.3157 0.7206 0.0185 2759TIP3 H164851 6.776 4.163 2.463 -0.7416 2.1069 1.6715 2759TIP3 H264852 6.920 4.119 2.467 -1.6681 -1.2662 0.8449 2760TIP3 OH264853 10.400 9.200 8.678 0.2043 -0.3865 -0.2443 2760TIP3 H164854 10.396 9.142 8.601 -0.2277 -0.6918 -0.0002 2760TIP3 H264855 10.441 9.280 8.645 -3.1311 0.8972 -1.7283 2761TIP3 OH264856 10.223 11.764 3.047 -0.7299 0.4155 0.1978 2761TIP3 H164857 10.307 11.806 3.029 -0.6224 0.4910 0.8338 2761TIP3 H264858 10.245 11.675 3.073 -1.0619 -0.6798 -2.9203 2762TIP3 OH264859 10.785 2.313 11.185 0.7458 0.3269 0.0527 2762TIP3 H164860 10.824 2.316 11.097 1.5495 1.3983 0.4341 2762TIP3 H264861 10.741 2.397 11.194 1.5298 0.6425 1.0550 2763TIP3 OH264862 7.704 8.015 1.255 0.0848 0.0103 0.9280 2763TIP3 H164863 7.701 7.920 1.270 -1.8531 -0.1991 -0.4617 2763TIP3 H264864 7.794 8.031 1.227 0.1568 -1.6354 0.0595 2764TIP3 OH264865 3.228 7.647 8.381 -0.0602 0.1378 -0.0680 2764TIP3 H164866 3.226 7.590 8.304 1.0268 1.6847 -1.2895 2764TIP3 H264867 3.299 7.708 8.365 -0.2723 0.9754 1.8528 2765TIP3 OH264868 9.507 7.906 1.034 -0.1838 0.0312 -0.3389 2765TIP3 H164869 9.555 7.868 1.107 0.3032 1.0945 -0.0795 2765TIP3 H264870 9.458 7.833 0.996 -0.6547 -0.4887 1.2127 2766TIP3 OH264871 7.270 7.905 1.286 0.3390 0.4484 0.1128 2766TIP3 H164872 7.182 7.887 1.253 0.3595 1.0330 -0.2714 2766TIP3 H264873 7.282 7.843 1.358 -1.5883 2.3376 2.2431 2767TIP3 OH264874 9.826 7.942 2.321 -0.1869 -0.3313 0.0565 2767TIP3 H164875 9.791 7.854 2.332 -0.7521 0.0361 1.2909 2767TIP3 H264876 9.912 7.940 2.364 0.7840 -0.8471 -1.7828 2768TIP3 OH264877 7.813 6.703 0.572 0.7419 -0.0218 0.0741 2768TIP3 H164878 7.894 6.752 0.558 0.4337 1.0681 1.7905 2768TIP3 H264879 7.829 6.618 0.531 3.6378 -0.6775 2.1976 2769TIP3 OH264880 0.766 4.680 8.255 0.4374 -0.0484 0.7950 2769TIP3 H164881 0.699 4.711 8.194 1.8218 -0.1584 -0.8315 2769TIP3 H264882 0.716 4.654 8.333 -1.6806 -2.1909 -1.1263 2770TIP3 OH264883 5.584 3.948 3.648 -0.9267 0.1530 0.1486 2770TIP3 H164884 5.576 3.875 3.709 0.4578 -0.4362 -0.3410 2770TIP3 H264885 5.539 3.918 3.569 -1.8958 0.5458 0.5357 2771TIP3 OH264886 3.182 4.485 1.184 -0.5511 -0.4629 -0.0337 2771TIP3 H164887 3.185 4.553 1.251 -0.4123 -0.9352 0.4375 2771TIP3 H264888 3.089 4.477 1.163 -0.7175 -1.0750 0.8846 2772TIP3 OH264889 8.681 5.288 9.987 0.7818 -0.2395 0.5930 2772TIP3 H164890 8.592 5.253 9.984 1.3003 -1.5886 -2.3001 2772TIP3 H264891 8.737 5.210 9.988 1.9135 0.4700 -1.5046 2773TIP3 OH264892 10.924 8.533 1.766 0.7078 -0.3828 -0.1046 2773TIP3 H164893 10.886 8.446 1.780 0.1624 -0.0476 0.6235 2773TIP3 H264894 10.876 8.569 1.691 1.7500 -1.1525 -1.1597 2774TIP3 OH264895 5.279 5.703 3.741 0.2035 0.2267 0.5216 2774TIP3 H164896 5.227 5.767 3.789 -0.4703 0.6712 -0.7399 2774TIP3 H264897 5.258 5.720 3.649 0.9093 -1.0387 0.1030 2775TIP3 OH264898 4.705 1.166 8.933 -0.2986 0.0199 -0.2681 2775TIP3 H164899 4.763 1.157 9.008 -1.1645 1.1584 0.5543 2775TIP3 H264900 4.618 1.175 8.970 -0.9621 -1.0356 -1.4681 2776TIP3 OH264901 8.659 10.081 4.551 -0.1764 0.4536 -0.8325 2776TIP3 H164902 8.644 10.175 4.562 1.8268 0.7086 0.4133 2776TIP3 H264903 8.579 10.040 4.582 -1.1003 1.7381 -1.4376 2777TIP3 OH264904 10.862 10.372 2.694 -0.2988 0.2606 -0.3447 2777TIP3 H164905 10.911 10.431 2.636 3.1179 0.1158 2.1012 2777TIP3 H264906 10.808 10.429 2.748 1.8021 1.1432 0.9421 2778TIP3 OH264907 1.213 1.948 11.905 -0.7689 0.0682 -0.1535 2778TIP3 H164908 1.293 1.900 11.883 1.2078 2.8381 0.4722 2778TIP3 H264909 1.186 1.913 11.990 1.5256 0.9966 1.0405 2779TIP3 OH264910 1.074 10.518 0.214 0.0745 -0.1032 -0.0330 2779TIP3 H164911 1.101 10.609 0.197 0.8055 -0.4073 -0.5463 2779TIP3 H264912 1.134 10.465 0.162 -0.3550 -0.8894 0.2549 2780TIP3 OH264913 10.223 5.992 2.560 -0.0599 0.3844 -0.5138 2780TIP3 H164914 10.224 5.978 2.655 -2.3277 0.9532 -0.3525 2780TIP3 H264915 10.130 5.992 2.537 0.4518 0.0760 -2.7808 2781TIP3 OH264916 9.820 1.217 9.458 0.0856 0.3499 0.3708 2781TIP3 H164917 9.835 1.125 9.437 0.9320 0.4441 0.5590 2781TIP3 H264918 9.889 1.239 9.520 -1.3744 0.5288 2.0216 2782TIP3 OH264919 3.038 9.910 9.528 -0.1095 -0.1863 0.0862 2782TIP3 H164920 3.068 9.881 9.442 -0.5041 -0.5848 0.0829 2782TIP3 H264921 2.948 9.879 9.534 -1.0264 2.1479 -0.4682 2783TIP3 OH264922 7.144 9.415 3.361 -0.0408 0.3899 0.5174 2783TIP3 H164923 7.141 9.500 3.404 0.7656 0.3209 0.7248 2783TIP3 H264924 7.059 9.406 3.319 0.3557 1.9461 -0.7375 2784TIP3 OH264925 8.371 5.248 2.988 0.2782 -0.3661 0.4635 2784TIP3 H164926 8.463 5.225 2.972 0.8165 2.1463 -0.4676 2784TIP3 H264927 8.374 5.309 3.061 -0.5796 0.2582 -0.0164 2785TIP3 OH264928 9.634 3.643 2.094 0.6482 0.0129 -0.0177 2785TIP3 H164929 9.651 3.725 2.047 -0.0325 -0.3067 -0.8629 2785TIP3 H264930 9.603 3.583 2.026 1.8453 -1.1817 0.4519 2786TIP3 OH264931 6.440 5.318 8.890 -0.2835 -0.3745 -0.0437 2786TIP3 H164932 6.402 5.276 8.967 1.1291 -0.9969 0.3565 2786TIP3 H264933 6.409 5.266 8.816 -1.1139 -0.1782 0.1658 2787TIP3 OH264934 4.308 8.678 2.583 0.3900 -0.0258 0.2960 2787TIP3 H164935 4.290 8.741 2.653 0.6605 0.2116 0.1559 2787TIP3 H264936 4.293 8.727 2.502 0.3410 -0.2211 0.1862 2788TIP3 OH264937 3.926 10.240 0.361 -0.5847 -0.0549 0.2061 2788TIP3 H164938 3.889 10.183 0.429 -1.8221 -2.4138 -2.2512 2788TIP3 H264939 3.869 10.317 0.360 -0.2752 0.2425 2.0566 2789TIP3 OH264940 1.736 2.527 2.797 -0.8081 -0.2540 0.8556 2789TIP3 H164941 1.736 2.457 2.732 0.0831 0.7185 -0.2341 2789TIP3 H264942 1.823 2.568 2.789 -1.6101 1.5324 0.8258 2790TIP3 OH264943 5.615 2.810 2.728 0.0580 0.9383 0.3070 2790TIP3 H164944 5.648 2.780 2.813 2.8437 1.0480 -0.6483 2790TIP3 H264945 5.544 2.749 2.708 0.3132 -0.0087 2.0353 2791TIP3 OH264946 10.697 6.254 4.775 0.1473 -0.3491 0.4482 2791TIP3 H164947 10.728 6.301 4.853 0.4425 -0.6129 0.4888 2791TIP3 H264948 10.773 6.251 4.716 1.2514 -3.7355 1.7966 2792TIP3 OH264949 8.529 10.860 1.665 -0.1721 -0.1170 0.3901 2792TIP3 H164950 8.442 10.820 1.656 0.7362 -2.2604 0.6283 2792TIP3 H264951 8.532 10.891 1.756 -0.1104 -1.5208 0.8837 2793TIP3 OH264952 1.365 0.426 3.329 -0.0270 0.8889 0.1151 2793TIP3 H164953 1.363 0.353 3.390 -1.3168 1.0275 0.2701 2793TIP3 H264954 1.424 0.398 3.259 1.9756 0.9835 1.7082 2794TIP3 OH264955 3.652 7.263 10.725 -0.4788 -0.3652 -0.1691 2794TIP3 H164956 3.563 7.296 10.728 -1.7049 -3.4233 1.0623 2794TIP3 H264957 3.660 7.224 10.638 0.2537 1.2089 -0.8483 2795TIP3 OH264958 7.434 9.036 8.709 -0.7939 0.0942 -0.4017 2795TIP3 H164959 7.494 9.107 8.687 1.4803 -1.6970 -0.2748 2795TIP3 H264960 7.490 8.963 8.733 -3.0534 -1.1805 1.4818 2796TIP3 OH264961 11.630 7.040 12.487 -0.3230 -0.3991 0.4553 2796TIP3 H164962 11.566 7.107 12.511 -1.7704 -1.2430 -0.8707 2796TIP3 H264963 11.616 7.027 12.393 2.3654 -0.0613 -0.0595 2797TIP3 OH264964 2.937 6.288 0.273 0.2613 0.1337 -0.2973 2797TIP3 H164965 2.929 6.361 0.212 1.9323 -1.1991 -2.2365 2797TIP3 H264966 2.857 6.237 0.261 -0.4722 1.0666 0.3787 2798TIP3 OH264967 6.962 10.376 11.878 -0.4801 -0.0802 0.1244 2798TIP3 H164968 7.044 10.418 11.904 -1.4001 1.6646 0.3493 2798TIP3 H264969 6.984 10.283 11.872 1.8671 0.4836 -1.2641 2799TIP3 OH264970 1.221 8.815 11.628 -0.0689 -0.1385 -0.0611 2799TIP3 H164971 1.234 8.907 11.604 -1.3938 0.3515 0.9546 2799TIP3 H264972 1.301 8.791 11.674 -0.5064 1.1793 1.4945 2800TIP3 OH264973 8.000 5.857 3.594 0.6574 0.2946 -0.0298 2800TIP3 H164974 8.087 5.817 3.598 0.8470 0.6677 -0.3227 2800TIP3 H264975 7.942 5.795 3.639 1.1941 0.3527 0.7688 2801TIP3 OH264976 1.031 2.739 12.239 0.1698 -0.4959 -0.3099 2801TIP3 H164977 0.967 2.669 12.231 1.1068 -1.6202 1.3866 2801TIP3 H264978 0.988 2.804 12.294 -1.1668 0.9532 -2.8553 2802TIP3 OH264979 9.214 2.065 3.531 -0.2174 0.3184 0.2726 2802TIP3 H164980 9.163 1.990 3.499 -0.5701 0.0800 1.3594 2802TIP3 H264981 9.156 2.140 3.520 -1.1622 -0.0535 2.2014 2803TIP3 OH264982 9.874 5.900 8.639 -0.2303 -0.2271 -0.4571 2803TIP3 H164983 9.854 5.988 8.605 2.9668 1.1882 0.9369 2803TIP3 H264984 9.789 5.866 8.667 -1.4725 2.8677 -0.0334 2804TIP3 OH264985 8.033 8.353 2.139 0.3388 0.6933 0.1185 2804TIP3 H164986 7.942 8.382 2.136 0.4514 1.0157 -1.9451 2804TIP3 H264987 8.078 8.420 2.190 -0.3762 1.1499 0.1645 2805TIP3 OH264988 7.603 8.834 8.785 -0.0540 0.0013 0.4486 2805TIP3 H164989 7.551 8.814 8.862 -1.5402 2.2405 0.1223 2805TIP3 H264990 7.579 8.766 8.722 -1.5105 0.1700 0.7970 2806TIP3 OH264991 11.276 10.925 1.793 0.2961 -0.3620 -0.3647 2806TIP3 H164992 11.360 10.899 1.832 -0.0619 0.0902 0.7498 2806TIP3 H264993 11.238 10.986 1.856 -0.5621 -0.0190 -1.1881 2807TIP3 OH264994 1.316 2.549 1.876 0.2633 0.6122 -0.0219 2807TIP3 H164995 1.338 2.620 1.937 -0.0372 -0.9892 2.0488 2807TIP3 H264996 1.386 2.485 1.887 -0.7948 -0.5649 0.0777 2808TIP3 OH264997 8.644 2.954 9.171 -0.0565 0.5101 -0.0956 2808TIP3 H164998 8.663 3.021 9.105 1.0094 -1.3097 -1.7643 2808TIP3 H264999 8.683 2.987 9.252 -0.5788 2.3941 -0.5731 2809TIP3 OH265000 0.542 7.027 8.615 -0.2941 -0.1477 0.2115 2809TIP3 H165001 0.530 6.932 8.615 0.3598 -0.2304 0.5347 2809TIP3 H265002 0.476 7.059 8.553 -1.3370 -0.6947 1.0127 2810TIP3 OH265003 5.605 4.257 8.848 -0.1322 -0.2166 -0.3752 2810TIP3 H165004 5.667 4.195 8.810 0.9596 -0.2038 1.2792 2810TIP3 H265005 5.659 4.332 8.874 -0.8479 -0.1100 0.9016 2811TIP3 OH265006 7.894 5.631 4.403 -0.2921 -0.6621 -0.5953 2811TIP3 H165007 7.940 5.547 4.413 -2.8136 -2.2226 -1.0480 2811TIP3 H265008 7.945 5.692 4.455 1.9531 -2.3358 -0.6473 2812TIP3 OH265009 0.604 5.987 9.010 -0.3348 -0.2640 0.1759 2812TIP3 H165010 0.540 5.952 8.947 -1.6354 2.1155 0.0703 2812TIP3 H265011 0.620 6.076 8.981 2.2542 -0.4232 0.8829 2813TIP3 OH265012 10.973 9.211 11.347 0.4437 0.2752 -0.0482 2813TIP3 H165013 10.991 9.118 11.338 -2.1585 -0.1501 -2.2327 2813TIP3 H265014 10.894 9.215 11.402 0.2411 1.1460 -0.3797 2814TIP3 OH265015 9.021 10.414 0.378 0.6434 0.3502 -0.6724 2814TIP3 H165016 9.025 10.446 0.468 -0.7219 -1.4143 0.0626 2814TIP3 H265017 9.110 10.386 0.359 1.0783 1.2830 -0.1058 2815TIP3 OH265018 3.025 4.844 12.855 0.7136 0.2572 -0.5516 2815TIP3 H165019 2.999 4.839 12.763 -0.8144 0.0289 -0.1318 2815TIP3 H265020 2.960 4.902 12.896 0.7257 -0.5042 0.5973 2816TIP3 OH265021 4.741 0.002 11.616 -0.4683 -0.1665 -0.0068 2816TIP3 H165022 4.750 0.051 11.534 -1.5644 -2.3147 -1.4758 2816TIP3 H265023 4.827 0.011 11.658 0.8417 -0.6879 -2.3915 2817TIP3 OH265024 1.925 5.082 0.193 0.3908 -0.5459 0.6254 2817TIP3 H165025 1.949 5.030 0.270 1.3926 1.6333 1.8626 2817TIP3 H265026 1.846 5.129 0.219 1.0777 0.6665 0.5665 2818TIP3 OH265027 5.856 5.575 2.840 0.0219 -0.2841 -0.2270 2818TIP3 H165028 5.776 5.627 2.833 1.0202 1.4337 0.4208 2818TIP3 H265029 5.913 5.627 2.897 1.7393 -1.2904 -0.9635 2819TIP3 OH265030 11.731 7.560 1.716 -0.6651 0.6133 -0.1507 2819TIP3 H165031 11.646 7.520 1.704 -1.2158 1.4784 0.6531 2819TIP3 H265032 11.733 7.585 1.809 1.1301 -0.8854 0.2802 2820TIP3 OH265033 8.665 8.455 10.675 -0.4695 -0.0472 -0.1999 2820TIP3 H165034 8.681 8.531 10.619 -1.7392 -0.0104 -0.5487 2820TIP3 H265035 8.715 8.384 10.635 1.2025 0.7132 0.4528 2821TIP3 OH265036 11.346 7.491 12.673 0.2605 0.8304 -0.3297 2821TIP3 H165037 11.403 7.420 12.644 0.0637 0.2626 0.6255 2821TIP3 H265038 11.389 7.526 12.751 0.6296 2.1306 -1.0845 2822TIP3 OH265039 8.733 11.836 12.608 0.5008 0.2108 -0.1295 2822TIP3 H165040 8.749 11.768 12.543 1.0955 -0.1856 0.4330 2822TIP3 H265041 8.818 11.852 12.649 -0.0738 -0.2998 1.2961 2823TIP3 OH265042 3.642 6.154 2.074 0.4669 -0.8678 -0.1248 2823TIP3 H165043 3.649 6.058 2.076 0.2969 -0.8911 -0.5659 2823TIP3 H265044 3.655 6.177 1.982 -0.4555 -0.5393 -0.1841 2824TIP3 OH265045 1.490 6.847 8.839 0.0829 0.3497 -0.6719 2824TIP3 H165046 1.522 6.923 8.790 -1.6354 0.9374 -0.9518 2824TIP3 H265047 1.440 6.796 8.774 1.0180 -0.9137 -0.4316 2825TIP3 OH265048 5.809 4.862 1.394 0.0550 0.1878 0.1521 2825TIP3 H165049 5.833 4.782 1.440 2.5950 0.0100 -1.3110 2825TIP3 H265050 5.728 4.890 1.436 -1.9923 -4.0471 -0.3679 2826TIP3 OH265051 6.402 0.801 11.153 -0.0082 0.3607 -0.0132 2826TIP3 H165052 6.328 0.823 11.096 -0.7062 -0.9895 0.3126 2826TIP3 H265053 6.479 0.828 11.105 -0.7043 1.6380 -0.4534 2827TIP3 OH265054 1.477 2.582 9.932 0.2355 -0.2663 0.2941 2827TIP3 H165055 1.385 2.607 9.936 0.3110 1.0511 -2.8801 2827TIP3 H265056 1.487 2.540 9.847 2.7085 0.4063 0.1566 2828TIP3 OH265057 9.451 3.182 9.753 0.0034 -0.0412 0.2081 2828TIP3 H165058 9.433 3.117 9.821 -3.0328 -0.1381 -0.5481 2828TIP3 H265059 9.451 3.133 9.671 -2.4358 0.7884 -0.3872 2829TIP3 OH265060 2.786 4.462 0.626 -0.0265 0.0847 -0.0126 2829TIP3 H165061 2.718 4.397 0.639 -1.5582 1.8024 1.1695 2829TIP3 H265062 2.866 4.412 0.613 -0.9199 -2.0421 1.9978 2830TIP3 OH265063 0.618 8.213 2.047 0.3761 0.5128 -0.0663 2830TIP3 H165064 0.631 8.283 2.111 -0.5034 0.5189 0.1228 2830TIP3 H265065 0.703 8.170 2.040 0.5650 0.7231 0.8630 2831TIP3 OH265066 10.619 7.276 0.185 0.1890 -0.3011 -0.3157 2831TIP3 H165067 10.699 7.224 0.186 1.4317 1.3688 -2.6335 2831TIP3 H265068 10.622 7.322 0.101 -0.9274 3.2010 1.3589 2832TIP3 OH265069 4.303 5.960 2.752 0.2282 0.3538 -0.7838 2832TIP3 H165070 4.225 6.004 2.786 0.5092 0.9802 -0.9492 2832TIP3 H265071 4.373 6.024 2.758 0.7212 -0.1771 -0.7236 2833TIP3 OH265072 6.697 7.390 2.180 -0.3689 0.0173 -0.2805 2833TIP3 H165073 6.657 7.304 2.165 0.4626 -0.2607 -0.9538 2833TIP3 H265074 6.651 7.424 2.257 0.2530 -1.6337 0.8742 2834TIP3 OH265075 1.708 0.331 9.892 0.2395 0.1252 0.6228 2834TIP3 H165076 1.685 0.421 9.868 -0.6062 0.5844 2.8859 2834TIP3 H265077 1.626 0.282 9.884 0.6839 -0.4690 -0.5373 2835TIP3 OH265078 3.375 10.575 11.480 0.2003 -0.3730 0.2843 2835TIP3 H165079 3.350 10.570 11.572 -0.5244 -0.3243 0.0948 2835TIP3 H265080 3.325 10.506 11.437 -0.0172 0.0701 -0.1908 2836TIP3 OH265081 2.394 7.781 0.302 0.4082 0.3077 -0.1344 2836TIP3 H165082 2.419 7.690 0.317 -1.2995 -0.2027 -0.1677 2836TIP3 H265083 2.394 7.821 0.389 1.1349 0.2809 -0.1164 2837TIP3 OH265084 1.031 4.964 9.742 -0.0779 0.2614 0.3945 2837TIP3 H165085 0.957 4.907 9.721 0.2962 -0.7508 1.6539 2837TIP3 H265086 1.023 4.980 9.836 1.3149 0.0681 0.5706 2838TIP3 OH265087 5.791 10.919 1.840 -0.3090 0.0054 -0.4524 2838TIP3 H165088 5.706 10.962 1.840 -1.0137 -1.0628 -3.9932 2838TIP3 H265089 5.846 10.973 1.897 -2.4229 2.7070 -0.7905 2839TIP3 OH265090 3.805 7.337 1.428 1.0578 0.2152 0.1048 2839TIP3 H165091 3.742 7.391 1.477 -0.7126 -0.7242 -1.0636 2839TIP3 H265092 3.800 7.251 1.470 1.4173 0.0767 -0.1392 2840TIP3 OH265093 1.482 10.509 2.489 -0.6957 0.9681 -0.2053 2840TIP3 H165094 1.543 10.566 2.536 0.7767 0.0898 -0.9707 2840TIP3 H265095 1.467 10.553 2.406 -1.0337 1.1227 -0.0660 2841TIP3 OH265096 3.469 1.076 1.777 -0.5152 -0.4728 0.3384 2841TIP3 H165097 3.496 1.168 1.782 1.1034 -0.9222 0.7191 2841TIP3 H265098 3.482 1.043 1.866 -1.6206 -0.9507 0.3386 2842TIP3 OH265099 8.130 3.528 11.743 -0.4675 -0.0381 0.4125 2842TIP3 H165100 8.064 3.598 11.742 0.6019 1.0074 1.0468 2842TIP3 H265101 8.092 3.460 11.800 -0.4949 1.0729 1.7650 2843TIP3 OH265102 10.179 0.646 10.117 0.0457 0.1773 0.3157 2843TIP3 H165103 10.109 0.662 10.054 -1.8202 -1.2395 1.9282 2843TIP3 H265104 10.257 0.633 10.062 -1.0992 0.8087 -1.5763 2844TIP3 OH265105 0.227 0.826 3.769 0.7832 0.0005 -0.4010 2844TIP3 H165106 0.190 0.869 3.692 0.5564 0.8765 0.1731 2844TIP3 H265107 0.226 0.733 3.748 -3.6800 -0.3250 0.3013 2845TIP3 OH265108 5.587 7.680 9.903 0.3931 0.3578 -0.5150 2845TIP3 H165109 5.636 7.717 9.830 -0.2980 1.7080 -0.3213 2845TIP3 H265110 5.585 7.749 9.968 -1.6791 0.3222 -0.4875 2846TIP3 OH265111 6.350 10.527 9.023 0.3688 0.2168 0.0804 2846TIP3 H165112 6.269 10.485 9.052 -0.2810 -0.4322 -2.4004 2846TIP3 H265113 6.414 10.455 9.019 0.5924 0.3975 0.3768 2847TIP3 OH265114 5.205 8.968 3.462 -0.1707 0.1566 -0.1497 2847TIP3 H165115 5.189 8.961 3.368 2.0248 2.2859 -0.7892 2847TIP3 H265116 5.156 9.046 3.489 -0.8626 -0.4875 0.5566 2848TIP3 OH265117 10.197 4.688 11.965 0.1385 0.8401 -0.0405 2848TIP3 H165118 10.251 4.719 11.892 -1.7353 0.2317 -1.7905 2848TIP3 H265119 10.144 4.764 11.990 -0.2479 0.6590 -0.3036 2849TIP3 OH265120 7.980 0.575 11.416 -0.1183 0.5488 -0.0720 2849TIP3 H165121 7.934 0.566 11.500 0.1415 0.3082 0.0461 2849TIP3 H265122 7.964 0.666 11.390 -0.3154 0.5863 0.1715 2850TIP3 OH265123 1.390 8.057 9.535 0.4183 -0.0266 0.4723 2850TIP3 H165124 1.327 8.129 9.533 0.5207 0.0545 -0.7873 2850TIP3 H265125 1.447 8.077 9.610 1.2861 1.9449 -0.6248 2851TIP3 OH265126 1.037 0.904 1.970 0.3091 -0.2225 -0.4874 2851TIP3 H165127 1.109 0.930 2.027 0.1748 -0.0096 -0.4157 2851TIP3 H265128 1.077 0.894 1.884 0.7754 -1.7615 -0.1344 2852TIP3 OH265129 9.954 11.756 3.051 0.5083 0.5896 0.6226 2852TIP3 H165130 10.049 11.760 3.045 0.5805 -0.6023 0.7965 2852TIP3 H265131 9.929 11.683 2.995 -0.4785 1.9972 -0.8664 2853TIP3 OH265132 10.729 3.020 12.025 -0.4708 0.2242 0.0277 2853TIP3 H165133 10.756 2.950 12.085 0.4380 0.4107 -0.1502 2853TIP3 H265134 10.806 3.037 11.971 -1.1099 0.4302 -0.8484 2854TIP3 OH265135 4.963 1.999 3.917 -0.4177 -0.1763 0.0070 2854TIP3 H165136 5.009 1.992 3.833 0.8729 -0.4110 0.7118 2854TIP3 H265137 4.872 2.019 3.893 -0.0774 -0.2674 -1.4397 2855TIP3 OH265138 4.108 4.114 3.246 -0.2563 -0.2133 -0.4218 2855TIP3 H165139 4.130 4.070 3.328 -1.3344 -0.2500 -0.1377 2855TIP3 H265140 4.057 4.049 3.197 -0.9717 0.3453 -0.4369 2856TIP3 OH265141 6.488 10.669 1.206 0.1560 0.2025 0.4009 2856TIP3 H165142 6.570 10.679 1.255 1.4903 -0.5122 -1.5595 2856TIP3 H265143 6.429 10.624 1.266 1.8892 -1.1157 1.1974 2857TIP3 OH265144 5.220 0.389 2.801 -0.3861 -0.4872 -0.3098 2857TIP3 H165145 5.199 0.454 2.868 0.3284 -0.1108 -0.4357 2857TIP3 H265146 5.246 0.441 2.725 -2.0622 -0.8999 -1.1981 2858TIP3 OH265147 1.323 9.936 3.698 -0.2614 0.2111 0.2259 2858TIP3 H165148 1.259 9.878 3.656 0.5950 -0.7764 0.2344 2858TIP3 H265149 1.270 9.999 3.746 -1.2415 0.1810 -0.7666 2859TIP3 OH265150 2.813 8.941 3.075 -0.0823 -0.1403 -0.8763 2859TIP3 H165151 2.852 8.874 3.130 0.1886 0.5350 -0.2230 2859TIP3 H265152 2.888 8.986 3.035 -0.2523 -0.1055 -1.1575 2860TIP3 OH265153 10.637 8.650 9.539 -0.0430 0.1015 0.5069 2860TIP3 H165154 10.610 8.740 9.521 -1.9938 -0.3478 0.9125 2860TIP3 H265155 10.643 8.645 9.634 -0.1110 -0.2198 0.4960 2861TIP3 OH265156 11.392 8.168 11.219 -0.1988 -0.1274 0.6822 2861TIP3 H165157 11.467 8.111 11.233 1.1863 1.6701 0.9576 2861TIP3 H265158 11.327 8.112 11.176 1.8438 -1.3858 -0.9516 2862TIP3 OH265159 1.774 3.532 10.764 0.5364 -0.1642 -0.2273 2862TIP3 H165160 1.750 3.441 10.747 -0.7320 -0.0181 0.6621 2862TIP3 H265161 1.755 3.578 10.682 4.3682 -1.1894 -1.9247 2863TIP3 OH265162 5.092 6.004 11.464 -0.1946 0.1448 -0.1690 2863TIP3 H165163 5.157 6.073 11.478 -0.8549 0.3847 2.0789 2863TIP3 H265164 5.071 5.973 11.552 -2.0728 -0.9067 -0.9384 2864TIP3 OH265165 11.849 8.499 12.687 -0.6014 -0.0639 0.8316 2864TIP3 H165166 11.759 8.472 12.708 -0.3678 0.6199 2.9207 2864TIP3 H265167 11.838 8.564 12.617 -1.8749 0.9065 1.8611 2865TIP3 OH265168 3.357 3.007 11.886 -0.2047 0.5776 -0.0925 2865TIP3 H165169 3.355 2.931 11.827 -0.1639 0.0380 0.5845 2865TIP3 H265170 3.357 2.969 11.974 -0.9576 1.3857 0.2714 2866TIP3 OH265171 9.168 10.801 4.035 -0.2125 -0.0947 0.1267 2866TIP3 H165172 9.259 10.826 4.022 -0.4745 -0.2852 -2.5570 2866TIP3 H265173 9.162 10.711 4.003 -1.6273 0.4354 -1.2119 2867TIP3 OH265174 0.420 5.040 10.835 0.1215 0.3123 0.0704 2867TIP3 H165175 0.430 5.011 10.744 2.1726 1.7612 -0.2291 2867TIP3 H265176 0.401 4.959 10.884 0.3881 -0.6976 -1.4213 2868TIP3 OH265177 10.853 10.809 4.742 0.5711 -0.1533 0.2689 2868TIP3 H165178 10.767 10.793 4.702 -0.8359 2.4146 2.0489 2868TIP3 H265179 10.852 10.759 4.823 1.3094 -1.0925 -0.2704 2869TIP3 OH265180 10.680 4.389 11.971 0.0302 -1.0479 -0.2977 2869TIP3 H165181 10.613 4.349 11.915 1.5198 -0.5021 -2.6220 2869TIP3 H265182 10.763 4.373 11.924 1.3250 -0.1545 1.5673 2870TIP3 OH265183 2.969 4.278 3.976 0.2154 0.1405 -0.7017 2870TIP3 H165184 2.919 4.290 3.895 -1.1834 -0.9638 -0.0394 2870TIP3 H265185 2.908 4.304 4.045 1.5567 1.5631 0.0040 2871TIP3 OH265186 9.608 5.827 2.061 -0.1429 -0.2893 1.1948 2871TIP3 H165187 9.699 5.854 2.064 -0.0329 -0.6035 0.8461 2871TIP3 H265188 9.606 5.743 2.108 -0.4404 0.2117 2.0858 2872TIP3 OH265189 2.921 3.041 3.832 -0.4807 0.4168 0.1997 2872TIP3 H165190 2.838 3.065 3.792 -1.5110 -1.5218 1.0842 2872TIP3 H265191 2.900 3.017 3.922 0.8750 -0.9279 0.2091 2873TIP3 OH265192 4.565 6.897 0.270 -0.8480 -0.1408 -0.7847 2873TIP3 H165193 4.492 6.836 0.285 -2.0734 0.7243 -2.8232 2873TIP3 H265194 4.606 6.906 0.356 -1.1440 -3.1215 -0.2248 2874TIP3 OH265195 9.049 1.588 9.729 0.4966 0.1339 -0.3064 2874TIP3 H165196 9.133 1.544 9.738 1.4297 2.0631 1.1914 2874TIP3 H265197 9.064 1.655 9.662 0.3278 0.7908 0.2930 2875TIP3 OH265198 10.248 7.234 9.425 0.4681 -0.3105 0.2243 2875TIP3 H165199 10.214 7.150 9.394 -1.4865 1.0175 -1.4558 2875TIP3 H265200 10.171 7.282 9.456 1.2063 1.6337 -0.7842 2876TIP3 OH265201 7.651 3.293 1.325 -0.4974 -0.8043 -0.4979 2876TIP3 H165202 7.702 3.371 1.307 -1.5139 0.3032 1.2029 2876TIP3 H265203 7.689 3.256 1.404 -2.5627 0.3503 1.1215 2877TIP3 OH265204 0.517 9.707 11.269 0.5346 -0.3022 -1.2364 2877TIP3 H165205 0.587 9.763 11.301 -1.1949 0.3403 1.8040 2877TIP3 H265206 0.538 9.620 11.305 -2.0540 0.6537 3.3884 2878TIP3 OH265207 10.928 2.983 8.318 0.7609 0.2787 0.0838 2878TIP3 H165208 10.909 3.077 8.307 -3.1441 -0.4549 -0.9148 2878TIP3 H265209 11.014 2.971 8.277 1.9673 3.5319 1.2901 2879TIP3 OH265210 1.278 0.904 2.137 0.4855 0.0867 -0.3166 2879TIP3 H165211 1.279 0.838 2.206 2.2882 -0.3100 -0.6479 2879TIP3 H265212 1.366 0.898 2.098 -0.4990 0.1361 -2.7672 2880TIP3 OH265213 4.777 5.706 12.493 -0.2051 0.1386 -0.1491 2880TIP3 H165214 4.799 5.793 12.527 0.4782 -0.4837 1.0983 2880TIP3 H265215 4.861 5.670 12.464 -0.4884 -0.0936 -0.6829 2881TIP3 OH265216 7.879 2.287 8.755 0.0405 -0.2112 0.2971 2881TIP3 H165217 7.967 2.251 8.750 0.4724 0.9927 -2.0849 2881TIP3 H265218 7.861 2.320 8.667 -2.1297 1.1223 1.1508 2882TIP3 OH265219 7.399 2.521 11.927 0.1307 0.9117 -0.5840 2882TIP3 H165220 7.317 2.569 11.935 0.6708 1.7808 -0.1844 2882TIP3 H265221 7.413 2.482 12.013 -1.8781 -2.6732 -1.6392 2883TIP3 OH265222 10.616 11.153 9.732 -0.1051 -0.0505 0.4569 2883TIP3 H165223 10.661 11.068 9.738 1.2801 0.5259 -1.0464 2883TIP3 H265224 10.684 11.218 9.745 -0.8264 0.8570 -0.1386 2884TIP3 OH265225 8.779 4.903 9.782 -0.0300 0.6622 0.4130 2884TIP3 H165226 8.863 4.861 9.759 -0.5277 0.6919 -1.6721 2884TIP3 H265227 8.803 4.970 9.846 1.0612 -1.4676 2.4027 2885TIP3 OH265228 6.467 10.478 2.275 -0.1595 0.0924 -0.4210 2885TIP3 H165229 6.555 10.457 2.245 0.6762 1.5018 0.9347 2885TIP3 H265230 6.477 10.500 2.368 -1.5538 2.3703 -0.7274 2886TIP3 OH265231 7.739 4.017 1.224 -0.1693 -0.5970 0.3088 2886TIP3 H165232 7.814 4.008 1.164 2.1073 2.2082 2.4561 2886TIP3 H265233 7.687 4.088 1.186 0.9507 0.7646 1.1919 2887TIP3 OH265234 4.918 6.971 9.665 0.4502 0.0404 0.1628 2887TIP3 H165235 4.874 6.946 9.584 0.5392 -0.2929 0.2127 2887TIP3 H265236 5.002 6.924 9.662 -0.1436 -1.1307 1.1085 2888TIP3 OH265237 6.163 10.710 2.987 0.1304 -0.2731 -0.5173 2888TIP3 H165238 6.114 10.734 2.908 -0.4126 -0.3692 -0.2129 2888TIP3 H265239 6.254 10.710 2.959 -0.1344 -1.4966 -1.4759 2889TIP3 OH265240 3.368 10.845 11.070 0.8334 -0.1607 -0.0165 2889TIP3 H165241 3.422 10.889 11.005 1.2195 -1.0371 -0.3090 2889TIP3 H265242 3.424 10.840 11.148 0.7397 -0.0132 0.0604 2890TIP3 OH265243 3.139 6.624 0.174 0.0720 -0.1738 0.3640 2890TIP3 H165244 3.049 6.593 0.163 -1.1942 2.0232 3.2649 2890TIP3 H265245 3.136 6.716 0.150 0.9043 0.5373 2.7339 2891TIP3 OH265246 9.145 11.591 3.800 -0.3428 0.4020 0.1159 2891TIP3 H165247 9.232 11.596 3.760 -1.2091 1.3516 -1.7766 2891TIP3 H265248 9.160 11.616 3.892 1.1244 2.4900 -0.6130 2892TIP3 OH265249 6.197 2.391 1.749 -1.4193 0.2453 0.1146 2892TIP3 H165250 6.197 2.431 1.663 -0.6011 -1.7163 -0.8734 2892TIP3 H265251 6.105 2.370 1.766 -1.4769 -0.2496 -0.7549 2893TIP3 OH265252 7.107 0.886 4.652 -0.1703 0.3327 0.3010 2893TIP3 H165253 7.084 0.795 4.633 -0.4442 0.4086 0.2624 2893TIP3 H265254 7.105 0.892 4.747 0.9907 0.0062 0.3526 2894TIP3 OH265255 7.909 10.203 2.633 0.0244 -0.1642 0.8143 2894TIP3 H165256 7.944 10.114 2.637 0.3181 -0.0775 0.2570 2894TIP3 H265257 7.962 10.253 2.696 1.1449 0.0422 -0.2584 2895TIP3 OH265258 1.327 5.379 1.877 -0.2542 -0.4319 0.2367 2895TIP3 H165259 1.388 5.412 1.942 -1.2072 1.4635 0.2148 2895TIP3 H265260 1.359 5.413 1.794 0.0384 -1.4970 -0.1077 2896TIP3 OH265261 0.403 5.194 10.410 0.0090 0.2135 0.2644 2896TIP3 H165262 0.381 5.216 10.501 -0.8167 -2.3943 0.7806 2896TIP3 H265263 0.323 5.157 10.374 0.4427 0.8424 -1.4566 2897TIP3 OH265264 5.332 9.946 4.073 0.2647 -0.0696 0.0469 2897TIP3 H165265 5.281 9.943 4.154 -1.9381 3.9813 -0.8740 2897TIP3 H265266 5.308 9.866 4.027 -1.2758 -0.7548 1.8829 2898TIP3 OH265267 8.965 11.266 11.409 -0.5853 0.2587 -0.1980 2898TIP3 H165268 9.016 11.334 11.364 -0.7876 0.4900 -0.0832 2898TIP3 H265269 8.973 11.288 11.501 -0.5339 0.0414 -0.1511 2899TIP3 OH265270 10.535 9.988 0.149 0.1927 0.0222 -0.3220 2899TIP3 H165271 10.600 9.918 0.151 1.2416 0.9812 0.8991 2899TIP3 H265272 10.585 10.068 0.163 -0.7455 1.2436 -3.1311 2900TIP3 OH265273 1.309 3.710 9.124 -0.2126 -0.7721 -0.3778 2900TIP3 H165274 1.347 3.793 9.152 -0.2926 0.4750 -3.5648 2900TIP3 H265275 1.384 3.657 9.096 -0.4015 -0.1779 -2.1053 2901TIP3 OH265276 0.509 0.868 4.072 0.0474 -0.1693 -0.4400 2901TIP3 H165277 0.527 0.897 4.162 -0.1330 -0.0133 -0.4525 2901TIP3 H265278 0.579 0.806 4.052 -0.0159 -0.3488 -0.1220 2902TIP3 OH265279 4.659 2.680 4.201 0.2142 -0.0290 0.2397 2902TIP3 H165280 4.613 2.601 4.228 1.6321 -0.8069 0.5163 2902TIP3 H265281 4.634 2.746 4.266 -0.9487 -0.2512 0.0329 2903TIP3 OH265282 6.150 3.507 10.514 0.2659 -0.3569 0.6000 2903TIP3 H165283 6.223 3.446 10.523 0.5753 0.0716 1.0379 2903TIP3 H265284 6.129 3.532 10.604 -1.5665 -1.7945 0.6439 2904TIP3 OH265285 1.330 4.090 9.945 -0.2092 -0.0081 0.0808 2904TIP3 H165286 1.387 4.112 10.019 0.1658 -1.6121 0.2861 2904TIP3 H265287 1.311 4.175 9.905 1.0219 0.7191 0.9520 2905TIP3 OH265288 10.261 11.311 3.923 0.0261 0.5741 0.9787 2905TIP3 H165289 10.354 11.330 3.932 -0.1664 1.4988 1.1189 2905TIP3 H265290 10.217 11.395 3.937 -0.6689 0.8008 -1.8966 2906TIP3 OH265291 6.214 0.658 9.115 0.5768 0.4145 0.3749 2906TIP3 H165292 6.145 0.663 9.049 1.5827 -1.6418 -0.9547 2906TIP3 H265293 6.265 0.737 9.102 -0.4985 1.1029 0.1912 2907TIP3 OH265294 0.137 1.973 3.047 -0.1646 0.0697 -0.4982 2907TIP3 H165295 0.135 2.038 3.117 -1.2638 -0.9379 0.4465 2907TIP3 H265296 0.209 1.915 3.071 0.9789 1.0364 -1.4727 2908TIP3 OH265297 9.269 4.881 0.985 0.3967 0.2191 -0.1054 2908TIP3 H165298 9.232 4.907 0.901 1.1377 0.4758 -0.3639 2908TIP3 H265299 9.336 4.947 1.003 0.0833 0.3072 0.8072 2909TIP3 OH265300 9.803 5.712 1.541 -0.0840 0.7479 0.5006 2909TIP3 H165301 9.781 5.635 1.489 1.0786 1.5345 -1.2751 2909TIP3 H265302 9.896 5.700 1.562 0.1643 1.7583 0.0101 2910TIP3 OH265303 0.280 2.489 9.011 0.0133 0.1214 0.3228 2910TIP3 H165304 0.327 2.544 8.949 0.6995 -1.3219 -0.4759 2910TIP3 H265305 0.348 2.455 9.069 -0.8186 3.3274 3.5491 2911TIP3 OH265306 5.973 6.068 2.560 -0.3257 -0.2095 0.0817 2911TIP3 H165307 6.004 6.154 2.591 -0.0050 -0.7048 1.1720 2911TIP3 H265308 6.006 6.006 2.625 -0.6871 -1.1469 -0.6172 2912TIP3 OH265309 10.525 2.161 9.684 -0.0656 0.1413 -0.5521 2912TIP3 H165310 10.595 2.211 9.642 -1.1371 2.6249 0.3727 2912TIP3 H265311 10.447 2.216 9.673 -1.4393 -1.5859 0.1639 2913TIP3 OH265312 8.322 9.808 11.670 -0.1229 0.0505 0.8564 2913TIP3 H165313 8.273 9.767 11.599 1.7612 1.5824 -1.4873 2913TIP3 H265314 8.267 9.881 11.698 -1.3986 -1.2309 1.8825 2914TIP3 OH265315 2.073 5.381 9.177 -0.5203 -0.0829 -0.9071 2914TIP3 H165316 2.094 5.458 9.124 1.2635 -0.0798 -0.2431 2914TIP3 H265317 2.156 5.356 9.218 -0.9843 -2.5992 -1.3741 2915TIP3 OH265318 8.350 6.137 1.031 0.1752 -0.6979 0.3685 2915TIP3 H165319 8.297 6.213 1.005 -0.3471 -0.9199 0.7614 2915TIP3 H265320 8.325 6.121 1.122 0.8287 -0.8872 0.5196 2916TIP3 OH265321 2.020 4.787 2.358 0.6993 0.1863 -0.0035 2916TIP3 H165322 1.969 4.852 2.407 0.9024 -0.9156 1.7632 2916TIP3 H265323 1.956 4.720 2.335 0.5580 0.8158 -1.5184 2917TIP3 OH265324 8.488 0.369 12.031 -0.0754 0.0555 -0.0624 2917TIP3 H165325 8.401 0.332 12.046 -0.5123 0.5137 -1.3071 2917TIP3 H265326 8.542 0.330 12.099 -1.5456 0.8850 1.6729 2918TIP3 OH265327 0.249 9.803 3.727 -0.5618 0.3759 0.1473 2918TIP3 H165328 0.275 9.818 3.817 0.7881 -0.2612 -0.1106 2918TIP3 H265329 0.329 9.815 3.676 -1.0093 -0.5445 -0.8206 2919TIP3 OH265330 6.163 6.435 3.430 0.5947 0.0113 -0.0295 2919TIP3 H165331 6.143 6.497 3.360 2.3740 1.4026 0.6286 2919TIP3 H265332 6.105 6.461 3.502 -0.2016 -0.4983 -0.4743 2920TIP3 OH265333 6.880 6.695 9.579 -0.3906 0.5108 -0.2173 2920TIP3 H165334 6.794 6.718 9.542 -0.4276 -0.6716 -0.9197 2920TIP3 H265335 6.942 6.745 9.527 -0.6288 0.9890 -0.0422 2921TIP3 OH265336 6.729 8.445 1.718 0.3288 0.6934 0.4300 2921TIP3 H165337 6.713 8.525 1.767 -0.2978 0.2439 0.9809 2921TIP3 H265338 6.732 8.376 1.785 -0.3158 0.1040 -0.1276 2922TIP3 OH265339 2.028 6.153 1.714 0.5509 -0.3000 -0.1010 2922TIP3 H165340 2.084 6.176 1.788 0.9871 0.7085 -0.7209 2922TIP3 H265341 2.060 6.207 1.642 -0.5496 -0.4791 -0.7495 2923TIP3 OH265342 2.917 2.142 3.397 0.0853 0.0183 0.4026 2923TIP3 H165343 2.877 2.180 3.319 -1.1563 -0.9095 0.5585 2923TIP3 H265344 3.000 2.106 3.367 -0.7597 -1.0717 -0.6845 2924TIP3 OH265345 8.121 5.150 0.312 0.1326 0.0058 -0.3615 2924TIP3 H165346 8.059 5.188 0.250 0.1596 0.5261 -0.0723 2924TIP3 H265347 8.091 5.060 0.323 -1.2587 0.5591 0.6389 2925TIP3 OH265348 11.668 6.914 1.790 -0.5415 -0.4539 0.0149 2925TIP3 H165349 11.747 6.956 1.825 -0.1746 -0.0331 -1.2520 2925TIP3 H265350 11.688 6.900 1.697 -2.5567 1.1641 -0.7347 2926TIP3 OH265351 1.140 6.418 0.760 -0.3263 -0.1427 0.2566 2926TIP3 H165352 1.130 6.513 0.761 0.9073 0.0160 1.3010 2926TIP3 H265353 1.154 6.396 0.668 -0.4008 0.7235 0.0306 2927TIP3 OH265354 6.313 0.384 12.439 0.4533 -0.2128 -0.2763 2927TIP3 H165355 6.344 0.420 12.522 2.3043 -1.3399 -0.4221 2927TIP3 H265356 6.374 0.419 12.373 -0.5185 0.0441 -1.0552 2928TIP3 OH265357 7.500 10.784 9.753 -0.5243 0.4675 -0.5427 2928TIP3 H165358 7.496 10.736 9.670 1.3093 1.2809 -1.1453 2928TIP3 H265359 7.512 10.875 9.727 -1.1029 0.8939 0.6246 2929TIP3 OH265360 2.293 3.582 3.730 -0.1330 -0.1769 -0.1581 2929TIP3 H165361 2.355 3.627 3.674 -1.1374 1.6736 0.1393 2929TIP3 H265362 2.246 3.652 3.776 -1.0703 -1.5565 1.1062 2930TIP3 OH265363 10.713 2.450 4.340 -0.4903 -0.1518 -0.3582 2930TIP3 H165364 10.761 2.408 4.269 -0.3061 -0.3165 -0.1362 2930TIP3 H265365 10.774 2.514 4.376 -0.2054 -0.7970 0.3316 2931TIP3 OH265366 5.802 3.158 12.343 -0.2874 -0.3668 0.4710 2931TIP3 H165367 5.878 3.153 12.285 -1.6220 -0.7507 -1.3347 2931TIP3 H265368 5.837 3.140 12.430 1.8407 0.4588 -0.1485 2932TIP3 OH265369 11.228 6.080 4.160 0.3362 -0.6986 -0.2215 2932TIP3 H165370 11.145 6.047 4.195 -0.7689 -1.0413 -2.8568 2932TIP3 H265371 11.295 6.026 4.202 -1.0550 -2.8643 -0.5858 2933TIP3 OH265372 6.814 2.052 0.396 0.2006 0.8369 0.0947 2933TIP3 H165373 6.821 1.963 0.361 -0.7991 1.3026 -1.3825 2933TIP3 H265374 6.905 2.078 0.412 0.5085 -0.4062 0.4745 2934TIP3 OH265375 6.414 6.463 12.427 0.4736 -0.2139 -0.0097 2934TIP3 H165376 6.491 6.499 12.383 -0.4364 1.1943 -0.5561 2934TIP3 H265377 6.439 6.374 12.451 1.5230 -0.5647 -2.1212 2935TIP3 OH265378 1.150 4.241 7.994 0.2873 -0.3975 0.0867 2935TIP3 H165379 1.099 4.303 8.045 0.4382 -2.0988 2.5102 2935TIP3 H265380 1.234 4.284 7.980 0.0167 0.3667 0.7555 2936TIP3 OH265381 8.507 7.378 3.652 0.0955 -0.8406 0.2144 2936TIP3 H165382 8.561 7.378 3.731 0.0843 -0.1935 0.2208 2936TIP3 H265383 8.535 7.455 3.603 -2.0150 0.5268 1.0246 2937TIP3 OH265384 5.461 7.224 3.437 0.4987 0.3371 0.0190 2937TIP3 H165385 5.521 7.150 3.448 -1.2513 -0.9816 1.1681 2937TIP3 H265386 5.390 7.189 3.382 0.2681 1.5566 -0.4892 2938TIP3 OH265387 10.581 10.757 10.577 -0.3533 -0.1639 0.6868 2938TIP3 H165388 10.586 10.710 10.661 -0.6108 0.8088 1.2712 2938TIP3 H265389 10.635 10.835 10.591 1.9268 -1.3264 -1.0250 2939TIP3 OH265390 6.846 2.977 0.823 -0.0321 0.9052 0.0588 2939TIP3 H165391 6.797 2.978 0.741 0.8238 0.2019 -0.4806 2939TIP3 H265392 6.779 2.973 0.891 -0.8016 2.7820 -0.5284 2940TIP3 OH265393 5.227 7.415 0.376 -0.4233 0.5302 -0.3321 2940TIP3 H165394 5.168 7.479 0.336 -1.2290 0.7230 1.1183 2940TIP3 H265395 5.173 7.337 0.387 -0.4940 0.7750 1.2108 2941TIP3 OH265396 2.222 7.180 9.747 0.2849 0.1841 0.0256 2941TIP3 H165397 2.176 7.258 9.779 0.6147 0.2746 0.2807 2941TIP3 H265398 2.155 7.132 9.697 -0.7949 -0.9404 2.4079 2942TIP3 OH265399 6.317 0.487 11.328 -0.2746 0.2774 0.5032 2942TIP3 H165400 6.238 0.534 11.302 -0.7953 -1.0152 -0.3799 2942TIP3 H265401 6.353 0.538 11.400 -1.3970 1.4057 0.3050 2943TIP3 OH265402 2.807 1.584 9.302 -0.4022 -0.1013 -0.1894 2943TIP3 H165403 2.747 1.566 9.374 0.2829 1.5678 0.8689 2943TIP3 H265404 2.813 1.502 9.254 -2.4727 -0.6877 0.4424 2944TIP3 OH265405 0.664 0.771 1.033 0.0891 -0.1458 0.7057 2944TIP3 H165406 0.588 0.732 1.076 -0.4261 0.5904 0.4905 2944TIP3 H265407 0.739 0.721 1.065 -0.5942 -1.7121 -0.0451 2945TIP3 OH265408 4.452 0.502 2.489 -0.2996 0.9922 0.1074 2945TIP3 H165409 4.482 0.413 2.467 -1.4747 0.8676 -1.1553 2945TIP3 H265410 4.518 0.535 2.550 -0.9503 -1.5301 2.3660 2946TIP3 OH265411 1.692 1.317 9.743 -0.0164 -0.2377 0.0341 2946TIP3 H165412 1.609 1.359 9.720 0.7242 0.8292 -0.8302 2946TIP3 H265413 1.722 1.364 9.820 1.2521 1.5616 -1.4525 2947TIP3 OH265414 1.818 10.314 10.015 -0.7284 -0.1245 0.0774 2947TIP3 H165415 1.795 10.396 9.971 1.3001 -0.1203 -1.0709 2947TIP3 H265416 1.775 10.246 9.963 -1.1621 0.0925 0.1440 2948TIP3 OH265417 2.116 4.283 10.203 0.0875 0.4855 0.4059 2948TIP3 H165418 2.201 4.263 10.165 -1.2052 -2.1417 -1.4079 2948TIP3 H265419 2.099 4.212 10.265 -1.6920 -0.3973 -0.9876 2949TIP3 OH265420 4.077 5.254 12.807 -0.0220 -0.4469 -0.1426 2949TIP3 H165421 4.067 5.168 12.765 -1.1413 -0.3078 -0.1870 2949TIP3 H265422 3.996 5.300 12.786 0.1327 0.2479 0.7572 2950TIP3 OH265423 0.638 7.956 0.308 0.1271 -0.3933 -0.1554 2950TIP3 H165424 0.723 7.913 0.314 0.0659 -0.6058 -0.7961 2950TIP3 H265425 0.637 7.998 0.222 1.1466 2.9734 1.3349 2951TIP3 OH265426 11.693 9.687 1.191 0.7531 0.0619 -0.1697 2951TIP3 H165427 11.640 9.613 1.160 0.5528 -0.2993 0.9895 2951TIP3 H265428 11.731 9.657 1.273 4.2829 -0.3545 -1.8098 2952TIP3 OH265429 11.051 2.375 12.645 0.2265 -0.3498 0.2761 2952TIP3 H165430 11.098 2.341 12.721 -0.2128 0.2838 0.8419 2952TIP3 H265431 10.999 2.301 12.614 0.2162 -0.5375 0.7398 2953TIP3 OH265432 6.686 0.114 10.088 0.3211 -0.6530 -0.3625 2953TIP3 H165433 6.745 0.170 10.138 0.1144 -0.2413 -0.5679 2953TIP3 H265434 6.606 0.109 10.141 0.0347 -0.0692 -0.7137 2954TIP3 OH265435 5.946 3.289 9.908 -0.4522 0.8053 0.2816 2954TIP3 H165436 5.959 3.331 9.823 -1.1556 -0.3166 -0.3999 2954TIP3 H265437 5.853 3.302 9.928 -1.0319 -1.5467 -0.6037 2955TIP3 OH265438 8.386 3.697 9.212 -0.1727 -0.1053 -0.2102 2955TIP3 H165439 8.296 3.727 9.198 0.6351 2.2588 -0.7526 2955TIP3 H265440 8.425 3.695 9.125 0.4705 -0.5189 0.0798 2956TIP3 OH265441 5.080 11.534 9.156 -0.0186 -0.7469 -0.3277 2956TIP3 H165442 5.160 11.555 9.203 0.0641 -2.3118 0.3026 2956TIP3 H265443 5.010 11.552 9.219 -0.0758 -0.4561 -0.4771 2957TIP3 OH265444 0.460 2.759 11.441 0.0871 -0.2734 0.8789 2957TIP3 H165445 0.482 2.709 11.520 -2.7604 -0.6908 1.5157 2957TIP3 H265446 0.420 2.696 11.382 2.3609 -0.0191 -1.1311 2958TIP3 OH265447 2.426 7.798 11.132 -0.1829 -0.2449 0.6240 2958TIP3 H165448 2.420 7.706 11.155 1.3004 -0.7818 -0.9079 2958TIP3 H265449 2.520 7.817 11.131 -0.2402 0.3833 -2.1271 2959TIP3 OH265450 11.325 7.788 4.754 -0.4375 -0.0047 -0.3827 2959TIP3 H165451 11.308 7.867 4.703 1.5934 -0.2128 -1.4881 2959TIP3 H265452 11.373 7.818 4.831 -3.5660 0.3182 1.6004 2960TIP3 OH265453 7.152 8.567 0.562 -0.3028 0.1636 -0.4385 2960TIP3 H165454 7.218 8.627 0.528 0.0093 0.6871 1.0239 2960TIP3 H265455 7.093 8.622 0.613 0.1525 -0.7733 1.1831 2961TIP3 OH265456 2.459 11.610 3.635 0.3101 -0.2626 0.2809 2961TIP3 H165457 2.521 11.637 3.703 -0.1343 0.0368 0.5753 2961TIP3 H265458 2.508 11.617 3.553 0.6424 0.0508 0.5055 2962TIP3 OH265459 9.889 7.799 8.480 -0.0514 -0.4049 0.3003 2962TIP3 H165460 9.920 7.849 8.403 -0.6150 -1.2477 -0.4895 2962TIP3 H265461 9.798 7.777 8.459 -0.9341 1.2157 2.1774 2963TIP3 OH265462 6.663 5.507 2.203 -0.0987 -0.0872 0.4105 2963TIP3 H165463 6.616 5.520 2.285 0.0769 -0.4645 0.5712 2963TIP3 H265464 6.651 5.415 2.182 0.2600 -0.1028 0.2633 2964TIP3 OH265465 8.907 7.544 2.891 0.4142 0.5795 -0.0630 2964TIP3 H165466 8.910 7.639 2.877 0.0588 0.7540 0.9426 2964TIP3 H265467 8.837 7.532 2.956 1.1528 -0.2687 0.6010 2965TIP3 OH265468 11.610 7.504 0.180 0.2040 -0.1809 -0.3295 2965TIP3 H165469 11.599 7.446 0.254 1.4199 1.1750 0.9823 2965TIP3 H265470 11.531 7.492 0.127 -0.9287 -0.8046 1.4423 2966TIP3 OH265471 2.783 10.689 11.311 0.4816 -0.2573 0.0638 2966TIP3 H165472 2.761 10.597 11.292 -0.9977 0.3144 -1.1785 2966TIP3 H265473 2.790 10.730 11.225 -0.3606 1.1186 0.6289 2967TIP3 OH265474 11.762 4.320 12.275 0.8859 0.1857 -0.2463 2967TIP3 H165475 11.797 4.394 12.323 1.2379 -0.0772 -0.0937 2967TIP3 H265476 11.731 4.357 12.192 0.2805 0.6370 0.1722 2968TIP3 OH265477 0.493 8.344 0.074 -0.3426 0.1888 -0.7459 2968TIP3 H165478 0.427 8.410 0.053 -0.7423 -0.0875 -0.3661 2968TIP3 H265479 0.494 8.341 0.170 -0.2128 -0.2403 -0.7586 2969TIP3 OH265480 2.577 11.320 0.136 0.3529 -0.2806 0.2600 2969TIP3 H165481 2.631 11.394 0.162 0.3785 -0.8202 1.8434 2969TIP3 H265482 2.535 11.291 0.217 -1.6713 -0.4084 -0.7686 2970TIP3 OH265483 11.072 7.774 3.630 -0.0330 0.5106 -0.3446 2970TIP3 H165484 11.001 7.807 3.576 0.9679 0.6188 -1.6375 2970TIP3 H265485 11.120 7.714 3.573 2.0468 1.9096 -0.1795 2971TIP3 OH265486 7.696 11.345 10.400 -0.2873 -0.0560 0.1567 2971TIP3 H165487 7.631 11.278 10.379 -1.3533 0.6653 1.0593 2971TIP3 H265488 7.698 11.347 10.496 -2.0608 2.8337 0.2227 2972TIP3 OH265489 7.647 2.781 12.494 0.4826 0.6147 0.6535 2972TIP3 H165490 7.707 2.775 12.568 -0.5546 1.5707 1.6184 2972TIP3 H265491 7.688 2.842 12.433 0.9562 0.4718 0.8278 2973TIP3 OH265492 11.464 3.224 8.284 0.3226 -0.4767 -0.0743 2973TIP3 H165493 11.551 3.263 8.289 -0.1873 0.9629 -1.5794 2973TIP3 H265494 11.458 3.191 8.194 -0.9416 0.1337 -0.2291 2974TIP3 OH265495 7.421 9.444 11.958 0.0417 -0.1011 -0.4878 2974TIP3 H165496 7.417 9.478 12.048 2.1900 0.4140 -0.5361 2974TIP3 H265497 7.445 9.352 11.968 1.3798 0.2209 -0.5213 2975TIP3 OH265498 1.676 5.020 11.596 -0.0857 0.7144 -0.2978 2975TIP3 H165499 1.676 5.116 11.603 0.3485 0.6743 0.2915 2975TIP3 H265500 1.584 4.995 11.605 -0.1469 1.0421 -0.0087 2976TIP3 OH265501 7.984 0.447 8.531 0.1515 0.1310 0.4480 2976TIP3 H165502 7.919 0.485 8.472 0.2611 -1.4634 -0.7604 2976TIP3 H265503 8.065 0.495 8.512 -0.3836 1.3784 1.1855 2977TIP3 OH265504 6.897 4.988 12.515 -0.4315 0.7321 0.4373 2977TIP3 H165505 6.947 4.968 12.594 1.6363 -1.7363 -1.3342 2977TIP3 H265506 6.962 5.017 12.452 -1.9723 2.1662 -0.5823 2978TIP3 OH265507 5.009 8.891 1.444 0.3966 0.2201 -0.3013 2978TIP3 H165508 5.088 8.941 1.425 0.6834 -1.0016 -2.6899 2978TIP3 H265509 4.964 8.883 1.360 -1.3238 -0.7008 0.6397 2979TIP3 OH265510 8.950 11.109 1.754 0.5664 0.4443 0.0476 2979TIP3 H165511 8.861 11.137 1.734 0.4317 0.5530 0.7762 2979TIP3 H265512 8.944 11.014 1.764 0.6632 0.3685 -0.5402 2980TIP3 OH265513 11.025 8.573 8.973 -0.9610 -0.1261 0.1030 2980TIP3 H165514 11.117 8.594 8.985 -1.0427 -0.4404 1.3611 2980TIP3 H265515 11.006 8.600 8.883 0.3925 -0.2272 -0.2322 2981TIP3 OH265516 10.507 2.597 9.881 0.3605 -0.5022 -0.0473 2981TIP3 H165517 10.493 2.561 9.794 -0.6677 -2.1420 0.7491 2981TIP3 H265518 10.500 2.521 9.940 0.0501 0.7151 1.5498 2982TIP3 OH265519 8.292 10.708 1.724 0.1114 -0.0519 0.9028 2982TIP3 H165520 8.263 10.714 1.633 0.7532 1.3591 0.7513 2982TIP3 H265521 8.252 10.628 1.758 -1.4025 0.2158 -0.1643 2983TIP3 OH265522 9.544 3.735 12.226 -0.1543 0.2465 0.2734 2983TIP3 H165523 9.492 3.658 12.247 2.5164 -1.6844 0.3000 2983TIP3 H265524 9.522 3.756 12.136 0.7922 -2.0804 -0.5511 2984TIP3 OH265525 0.651 7.506 11.349 -0.4501 0.1578 -0.5747 2984TIP3 H165526 0.581 7.441 11.355 -0.0709 -0.4246 -2.0673 2984TIP3 H265527 0.605 7.590 11.348 -0.8572 0.2672 4.2643 2985TIP3 OH265528 4.725 7.619 9.033 0.6352 0.5375 -0.3489 2985TIP3 H165529 4.639 7.650 9.006 0.5177 0.4587 -0.0694 2985TIP3 H265530 4.750 7.677 9.105 0.0887 -0.4794 0.6763 2986TIP3 OH265531 11.887 7.297 3.917 -0.0309 0.1818 -0.1350 2986TIP3 H165532 11.863 7.300 4.009 1.4722 0.6420 0.2612 2986TIP3 H265533 11.921 7.384 3.897 -1.5468 0.5188 -1.5003 2987TIP3 OH265534 6.412 3.533 4.244 -0.1666 -0.3193 0.1317 2987TIP3 H165535 6.496 3.549 4.287 -0.7344 1.4849 0.6446 2987TIP3 H265536 6.352 3.594 4.285 -0.7438 1.6437 -3.2249 2988TIP3 OH265537 5.364 8.531 7.965 -0.0786 0.9720 -0.1244 2988TIP3 H165538 5.443 8.480 7.981 -1.1380 -0.6017 0.2784 2988TIP3 H265539 5.380 8.615 8.009 0.3507 -0.2563 2.2126 2989TIP3 OH265540 3.012 9.248 9.477 0.9140 0.0161 0.2589 2989TIP3 H165541 3.005 9.190 9.553 1.8606 0.2860 0.5581 2989TIP3 H265542 2.928 9.238 9.432 -1.7578 3.3165 3.7723 2990TIP3 OH265543 7.188 0.812 -0.017 0.2835 0.4872 -0.1736 2990TIP3 H165544 7.131 0.862 0.042 -0.5972 -1.0017 0.2991 2990TIP3 H265545 7.276 0.824 0.019 -0.1194 0.4311 0.8673 2991TIP3 OH265546 8.993 11.029 10.722 0.5555 0.2792 -0.2558 2991TIP3 H165547 9.074 10.979 10.733 -0.1755 -0.6834 0.9780 2991TIP3 H265548 8.948 11.021 10.806 -0.3418 1.6978 -0.5628 2992TIP3 OH265549 4.770 6.263 8.854 0.2241 -0.4327 0.1951 2992TIP3 H165550 4.790 6.181 8.808 -0.4907 0.1411 -1.2331 2992TIP3 H265551 4.746 6.324 8.784 2.2812 1.5081 1.0497 2993TIP3 OH265552 9.396 6.787 9.641 0.1771 -0.0547 -0.6605 2993TIP3 H165553 9.428 6.697 9.653 1.9335 0.6106 0.1338 2993TIP3 H265554 9.349 6.806 9.722 -1.0011 -0.5511 -1.2159 2994TIP3 OH265555 7.272 5.389 3.396 0.4680 0.0221 0.0289 2994TIP3 H165556 7.339 5.442 3.351 -0.7724 1.1473 -0.5628 2994TIP3 H265557 7.208 5.453 3.427 -0.0431 -0.9826 1.1080 2995TIP3 OH265558 5.342 9.217 3.095 -0.2422 0.1690 -0.1763 2995TIP3 H165559 5.405 9.289 3.101 2.3502 -1.7072 -2.4148 2995TIP3 H265560 5.366 9.158 3.168 1.2105 -0.8808 -1.4282 2996TIP3 OH265561 0.681 11.146 11.769 0.0361 -0.1125 0.2307 2996TIP3 H165562 0.693 11.050 11.768 -0.5668 -0.4018 4.3890 2996TIP3 H265563 0.589 11.159 11.788 0.7770 1.0800 3.6050 2997TIP3 OH265564 11.152 7.265 10.432 -0.5131 0.0674 0.0340 2997TIP3 H165565 11.095 7.225 10.496 -1.4517 -1.3822 -1.6405 2997TIP3 H265566 11.209 7.194 10.402 0.4638 0.9045 -0.1619 2998TIP3 OH265567 4.293 11.300 12.724 -0.5787 0.0343 -0.2861 2998TIP3 H165568 4.207 11.291 12.682 -1.9756 1.1393 2.1643 2998TIP3 H265569 4.312 11.393 12.721 2.7221 -0.4166 -4.5471 2999TIP3 OH265570 10.627 3.720 3.734 -0.6146 0.2184 0.0953 2999TIP3 H165571 10.592 3.690 3.818 -1.6322 0.2965 -0.2851 2999TIP3 H265572 10.640 3.640 3.684 1.4993 0.0189 0.8425 3000TIP3 OH265573 1.398 0.120 2.223 -0.1820 -1.2810 0.1218 3000TIP3 H165574 1.453 0.053 2.182 0.9108 -1.3484 1.6203 3000TIP3 H265575 1.310 0.084 2.219 -0.1459 -1.2670 -2.1555 3001TIP3 OH265576 4.677 10.004 1.089 -0.1329 0.2145 0.0510 3001TIP3 H165577 4.626 9.946 1.033 -0.3335 -0.0189 0.4727 3001TIP3 H265578 4.735 10.050 1.029 -0.1498 -0.2364 -0.3153 3002TIP3 OH265579 0.747 0.316 1.684 -0.0684 0.2470 -0.3878 3002TIP3 H165580 0.798 0.345 1.760 0.5683 1.1557 -1.1377 3002TIP3 H265581 0.812 0.275 1.627 -0.2758 0.8469 -1.0693 3003TIP3 OH265582 2.218 7.981 2.124 0.4547 -0.0623 -0.5108 3003TIP3 H165583 2.259 8.032 2.054 -0.4691 0.1897 -0.8885 3003TIP3 H265584 2.132 7.958 2.089 0.5060 -1.1109 0.0128 3004TIP3 OH265585 3.843 2.801 9.033 0.8591 -0.3113 -0.2779 3004TIP3 H165586 3.873 2.865 8.969 1.0425 -1.3425 -1.2464 3004TIP3 H265587 3.887 2.827 9.115 -0.5423 1.9016 -0.1601 3005TIP3 OH265588 7.239 1.621 1.169 -0.6325 -0.6056 1.2347 3005TIP3 H165589 7.296 1.578 1.105 -0.5185 -0.3984 1.1977 3005TIP3 H265590 7.299 1.661 1.231 -0.7438 -0.7745 1.4532 3006TIP3 OH265591 11.034 10.273 3.120 0.4760 0.1045 -0.2045 3006TIP3 H165592 11.082 10.200 3.080 0.3600 -0.1882 0.1840 3006TIP3 H265593 11.098 10.344 3.126 1.3474 -0.7696 1.7538 3007TIP3 OH265594 1.501 10.233 2.902 0.0711 -0.1521 -0.2002 3007TIP3 H165595 1.584 10.277 2.925 -0.4836 0.8807 -0.1099 3007TIP3 H265596 1.528 10.158 2.849 1.0724 0.1012 -0.0853 3008TIP3 OH265597 2.739 3.142 9.896 -0.2835 0.2205 0.1079 3008TIP3 H165598 2.817 3.179 9.855 -0.3532 1.4986 1.0719 3008TIP3 H265599 2.744 3.048 9.878 0.8187 0.4588 -0.9051 3009TIP3 OH265600 1.929 6.610 11.608 -0.4554 0.6264 0.3483 3009TIP3 H165601 2.010 6.562 11.628 -1.1579 -0.9420 -0.3997 3009TIP3 H265602 1.866 6.578 11.672 -0.7110 1.2422 0.4109 3010TIP3 OH265603 10.496 7.405 12.255 -0.1365 0.2282 -0.3718 3010TIP3 H165604 10.462 7.319 12.229 1.4565 -0.7418 0.5450 3010TIP3 H265605 10.445 7.429 12.332 -1.5487 0.8103 -1.4482 3011TIP3 OH265606 9.842 3.414 0.950 -0.0644 0.5467 -0.4502 3011TIP3 H165607 9.938 3.422 0.950 0.0034 0.1319 -1.8240 3011TIP3 H265608 9.826 3.321 0.932 -0.7569 0.2829 1.3205 3012TIP3 OH265609 6.049 5.939 9.769 -0.1701 -0.3617 -0.5284 3012TIP3 H165610 6.049 5.948 9.674 -0.0174 -2.3916 -0.7730 3012TIP3 H265611 5.966 5.894 9.788 -0.2182 0.0616 0.3114 3013TIP3 OH265612 9.081 2.329 4.021 0.3394 -0.2144 0.2776 3013TIP3 H165613 9.035 2.314 3.938 -0.8658 -0.8502 1.0399 3013TIP3 H265614 9.073 2.424 4.036 -0.1392 -0.2213 0.0736 3014TIP3 OH265615 7.966 5.935 12.653 -0.4235 0.3068 0.4365 3014TIP3 H165616 7.902 5.890 12.708 -0.3148 0.4182 0.6528 3014TIP3 H265617 8.051 5.915 12.693 -0.4039 0.9914 0.7340 3015TIP3 OH265618 0.894 4.028 1.808 0.1966 -0.5189 -0.4923 3015TIP3 H165619 0.915 4.115 1.773 2.0371 -0.7942 -0.1988 3015TIP3 H265620 0.903 3.970 1.732 1.4803 -0.7542 -0.1872 3016TIP3 OH265621 8.434 4.532 9.003 -0.1695 -0.0593 0.4192 3016TIP3 H165622 8.416 4.548 8.911 -1.0619 -0.9331 0.4217 3016TIP3 H265623 8.425 4.618 9.045 -2.1302 -0.0354 0.0336 3017TIP3 OH265624 5.552 6.737 0.348 0.5568 -0.0285 0.2124 3017TIP3 H165625 5.477 6.782 0.308 1.5468 0.3895 -1.2447 3017TIP3 H265626 5.513 6.679 0.413 -1.1667 -0.8520 -1.4723 3018TIP3 OH265627 9.440 7.161 9.138 0.5389 0.2594 0.1454 3018TIP3 H165628 9.408 7.206 9.060 -0.3465 0.1594 0.4419 3018TIP3 H265629 9.419 7.069 9.123 0.5217 0.2155 0.4336 3019TIP3 OH265630 0.318 9.518 0.510 0.2291 -0.3527 0.3517 3019TIP3 H165631 0.250 9.533 0.444 0.2720 1.0671 0.6061 3019TIP3 H265632 0.270 9.509 0.592 0.1704 -2.1857 0.1741 3020TIP3 OH265633 4.722 10.532 0.988 0.4449 0.4994 0.6971 3020TIP3 H165634 4.785 10.468 0.955 -0.4665 -0.5688 0.9367 3020TIP3 H265635 4.730 10.526 1.084 -0.4067 -0.0868 0.7478 3021TIP3 OH265636 10.119 4.055 9.111 0.5136 0.1560 -0.0492 3021TIP3 H165637 10.153 4.086 9.028 -2.5439 0.0085 -1.5008 3021TIP3 H265638 10.059 4.125 9.140 0.8145 -0.2062 1.5862 3022TIP3 OH265639 6.303 8.563 10.843 -0.0845 -0.0770 -0.4121 3022TIP3 H165640 6.262 8.587 10.927 -0.2047 1.8982 -0.9823 3022TIP3 H265641 6.395 8.548 10.865 0.0607 1.2321 -0.0180 3023TIP3 OH265642 11.607 11.079 11.586 -0.1864 0.6064 -0.2871 3023TIP3 H165643 11.702 11.074 11.577 -0.2433 -0.5955 -0.4627 3023TIP3 H265644 11.590 11.041 11.672 -0.5487 0.1171 -0.5685 3024TIP3 OH265645 5.641 1.768 2.273 0.6396 -0.0206 0.2452 3024TIP3 H165646 5.647 1.699 2.339 1.4371 -0.0269 0.1705 3024TIP3 H265647 5.663 1.849 2.319 0.4921 0.0745 0.1511 3025TIP3 OH265648 3.731 1.930 12.666 0.5500 0.9209 -0.2993 3025TIP3 H165649 3.764 1.855 12.716 -0.6867 -0.4253 -1.4149 3025TIP3 H265650 3.806 1.989 12.660 1.2514 0.3144 1.5606 3026TIP3 OH265651 11.787 9.958 10.388 0.0787 0.0846 0.3787 3026TIP3 H165652 11.815 10.048 10.368 -0.1686 -0.0219 -0.5173 3026TIP3 H265653 11.714 9.942 10.328 2.2369 -1.8592 -1.9888 3027TIP3 OH265654 9.077 1.523 8.911 -0.4177 -0.0151 0.6175 3027TIP3 H165655 9.090 1.560 8.998 -1.4808 -0.3715 0.9418 3027TIP3 H265656 9.148 1.560 8.858 -0.6983 1.4753 1.2375 3028TIP3 OH265657 5.611 2.187 10.920 0.0265 0.3526 -0.2902 3028TIP3 H165658 5.687 2.234 10.955 -0.6235 -0.4853 2.5019 3028TIP3 H265659 5.641 2.096 10.914 -1.0281 -0.2262 2.0743 3029TIP3 OH265660 2.450 0.480 11.588 -0.2497 -0.0039 0.5267 3029TIP3 H165661 2.457 0.476 11.683 -1.3183 -0.3735 0.6116 3029TIP3 H265662 2.440 0.389 11.561 0.9420 0.0163 -0.0366 3030TIP3 OH265663 6.919 1.909 3.979 -0.1204 -0.3594 0.1941 3030TIP3 H165664 6.895 1.995 4.013 0.6409 0.1809 -0.5872 3030TIP3 H265665 6.907 1.849 4.053 1.5708 0.7749 1.4631 3031TIP3 OH265666 7.048 2.442 4.735 0.8133 -0.3656 0.1331 3031TIP3 H165667 7.042 2.373 4.801 -1.2872 0.8789 1.3485 3031TIP3 H265668 7.003 2.516 4.774 1.6547 1.2263 -1.7603 3032TIP3 OH265669 10.539 1.071 9.452 -0.3644 0.0562 0.0396 3032TIP3 H165670 10.616 1.070 9.509 -1.9778 -0.0809 2.3428 3032TIP3 H265671 10.572 1.039 9.368 2.0353 -0.2508 1.0061 3033TIP3 OH265672 8.493 7.179 1.721 0.6787 -0.0244 -0.1048 3033TIP3 H165673 8.485 7.087 1.746 -0.6595 -0.1350 -0.7999 3033TIP3 H265674 8.433 7.225 1.780 0.7530 0.2951 -0.2757 3034TIP3 OH265675 11.188 2.885 12.813 0.0221 0.4495 0.2697 3034TIP3 H165676 11.153 2.806 12.770 1.1862 -0.1655 0.4084 3034TIP3 H265677 11.209 2.944 12.740 -0.4711 0.4775 0.1437 3035TIP3 OH265678 6.593 0.728 12.482 -0.1534 0.5129 0.0712 3035TIP3 H165679 6.626 0.779 12.408 -1.1147 0.3173 -0.5149 3035TIP3 H265680 6.572 0.793 12.549 -0.8161 0.8414 -0.4490 3036TIP3 OH265681 3.867 3.260 0.445 -0.2112 -0.5270 0.5880 3036TIP3 H165682 3.816 3.232 0.369 1.4844 -1.5076 -0.2441 3036TIP3 H265683 3.861 3.356 0.442 0.2528 -0.5058 -1.1198 3037TIP3 OH265684 2.097 9.018 4.424 -0.1290 0.1417 -0.0841 3037TIP3 H165685 2.192 9.026 4.431 -0.0692 -1.0395 0.5661 3037TIP3 H265686 2.063 9.080 4.488 0.1797 0.7737 -0.5123 3038TIP3 OH265687 9.390 11.773 1.047 0.0838 0.1075 0.0017 3038TIP3 H165688 9.296 11.787 1.031 0.0529 -1.6919 -1.8636 3038TIP3 H265689 9.393 11.716 1.124 -0.6444 -2.5122 -1.7441 3039TIP3 OH265690 1.613 2.418 11.867 0.4854 -0.0253 -0.0427 3039TIP3 H165691 1.655 2.337 11.838 0.2249 0.7019 -2.6413 3039TIP3 H265692 1.675 2.487 11.846 -0.4247 0.6990 -0.4315 3040TIP3 OH265693 1.690 9.300 9.155 -0.6429 0.0990 0.0772 3040TIP3 H165694 1.749 9.224 9.152 -0.2210 0.2372 2.8879 3040TIP3 H265695 1.749 9.375 9.157 -0.9324 0.3018 1.4776 3041TIP3 OH265696 4.310 10.057 1.850 0.7084 0.2504 0.1662 3041TIP3 H165697 4.362 9.998 1.795 1.5952 -0.0972 1.3316 3041TIP3 H265698 4.355 10.056 1.935 -0.2235 1.3138 0.6943 3042TIP3 OH265699 2.763 7.791 8.935 -0.3314 -0.3049 -0.1623 3042TIP3 H165700 2.795 7.749 8.855 -1.8217 1.3249 -1.7225 3042TIP3 H265701 2.820 7.758 9.004 1.6824 -1.0301 -2.0496 3043TIP3 OH265702 10.267 3.222 10.808 -0.4348 -0.0298 -0.2015 3043TIP3 H165703 10.174 3.229 10.786 -0.3640 1.1006 -0.1855 3043TIP3 H265704 10.273 3.144 10.863 -1.6133 0.6396 0.9397 3044TIP3 OH265705 6.204 5.841 10.243 0.5330 -0.0672 0.1386 3044TIP3 H165706 6.143 5.853 10.170 0.8676 -1.0141 -0.3168 3044TIP3 H265707 6.247 5.757 10.225 3.4857 1.4580 -0.6682 3045TIP3 OH265708 6.940 0.280 1.238 0.4932 0.1543 0.1503 3045TIP3 H165709 7.027 0.292 1.275 0.8056 -2.7627 0.6196 3045TIP3 H265710 6.889 0.241 1.309 -0.4512 -0.5004 -0.8515 3046TIP3 OH265711 2.402 6.126 2.757 -0.1921 -0.2441 -0.0246 3046TIP3 H165712 2.382 6.034 2.741 0.5461 -0.4118 -0.0479 3046TIP3 H265713 2.483 6.141 2.707 -0.2933 0.4067 0.0019 3047TIP3 OH265714 10.043 3.547 1.612 0.3716 -0.6931 -0.2878 3047TIP3 H165715 10.035 3.624 1.556 2.5225 -0.6924 -0.6879 3047TIP3 H265716 9.976 3.486 1.580 -0.3979 0.4402 -0.9005 3048TIP3 OH265717 4.407 1.391 2.169 0.3750 0.8494 -0.8939 3048TIP3 H165718 4.486 1.408 2.118 0.1358 -0.9475 -1.9590 3048TIP3 H265719 4.366 1.316 2.125 0.7345 -1.6149 2.6077 3049TIP3 OH265720 1.569 1.271 3.764 -0.2143 -0.3129 -0.5724 3049TIP3 H165721 1.488 1.290 3.812 -0.4304 -0.4033 -0.9021 3049TIP3 H265722 1.638 1.313 3.816 -0.4583 -0.3342 -0.2287 3050TIP3 OH265723 2.821 9.659 0.857 0.2235 0.3691 0.3182 3050TIP3 H165724 2.732 9.634 0.831 0.4045 0.5697 -0.5316 3050TIP3 H265725 2.826 9.637 0.950 -0.7114 0.3450 0.3744 3051TIP3 OH265726 7.287 7.380 12.665 -0.0722 -0.1009 0.0989 3051TIP3 H165727 7.279 7.290 12.635 1.0172 -0.2162 0.1015 3051TIP3 H265728 7.234 7.384 12.745 -0.0210 -0.7740 0.1693 3052TIP3 OH265729 5.043 11.297 12.880 0.3291 -0.0760 0.4329 3052TIP3 H165730 5.032 11.235 12.808 3.6616 -2.0091 1.4019 3052TIP3 H265731 4.958 11.299 12.923 -1.3170 -0.0562 -2.5339 3053TIP3 OH265732 11.102 7.775 10.959 -0.3788 -0.2000 0.4587 3053TIP3 H165733 11.124 7.768 10.866 -0.2582 -0.0210 0.4720 3053TIP3 H265734 11.039 7.705 10.974 -1.0482 0.3025 0.0499 3054TIP3 OH265735 0.030 1.110 1.276 0.2261 -0.3576 -0.0207 3054TIP3 H165736 0.120 1.078 1.277 -0.0591 -1.3005 -1.3587 3054TIP3 H265737 0.038 1.205 1.272 1.3491 -0.4130 -4.6365 3055TIP3 OH265738 8.843 5.441 11.114 0.0093 0.6948 0.2453 3055TIP3 H165739 8.777 5.467 11.049 0.2545 0.6506 -0.0222 3055TIP3 H265740 8.925 5.440 11.065 0.4685 2.2303 0.9175 3056TIP3 OH265741 8.144 9.473 9.044 0.2495 -0.3712 0.2827 3056TIP3 H165742 8.087 9.517 9.108 0.0833 -1.3179 0.8099 3056TIP3 H265743 8.129 9.379 9.060 1.3649 -0.6265 -0.1151 3057TIP3 OH265744 5.703 5.891 10.947 0.0142 0.3708 1.0050 3057TIP3 H165745 5.634 5.908 10.882 -0.4270 0.5823 1.5180 3057TIP3 H265746 5.680 5.807 10.985 -1.2253 1.4117 2.7150 3058TIP3 OH265747 3.701 2.294 2.324 -0.4604 -0.2184 -0.3376 3058TIP3 H165748 3.715 2.236 2.399 1.0467 -2.2450 -2.0837 3058TIP3 H265749 3.613 2.272 2.293 -0.7009 -0.0672 0.2111 3059TIP3 OH265750 1.551 10.621 0.618 0.2883 0.1633 -0.1943 3059TIP3 H165751 1.633 10.667 0.638 0.6819 -0.7244 0.2650 3059TIP3 H265752 1.492 10.648 0.688 -0.3620 2.1072 -1.4216 3060TIP3 OH265753 0.924 9.316 12.163 0.0566 -0.2262 0.0727 3060TIP3 H165754 0.916 9.227 12.128 -0.0899 -1.5826 3.1757 3060TIP3 H265755 0.835 9.338 12.191 0.1420 0.8165 -0.4437 3061TIP3 OH265756 8.146 5.520 3.418 0.0982 0.1028 -0.1844 3061TIP3 H165757 8.077 5.472 3.371 2.2468 -3.5166 -0.0553 3061TIP3 H265758 8.116 5.522 3.509 -0.9087 0.8340 -0.5135 3062TIP3 OH265759 1.560 11.057 9.865 0.0998 0.1901 -0.2637 3062TIP3 H165760 1.498 11.111 9.913 -1.3866 -0.7841 -1.0208 3062TIP3 H265761 1.633 11.045 9.925 -0.7097 0.8686 0.8878 3063TIP3 OH265762 6.410 7.734 1.308 0.0476 0.3230 -0.2633 3063TIP3 H165763 6.468 7.670 1.266 1.3132 1.6666 -0.6263 3063TIP3 H265764 6.467 7.783 1.367 -0.9389 1.0257 0.1275 3064TIP3 OH265765 2.363 5.900 11.129 0.3848 0.5117 0.0477 3064TIP3 H165766 2.400 5.826 11.079 0.0740 0.4536 -0.0976 3064TIP3 H265767 2.427 5.915 11.199 0.4589 0.1124 0.0726 3065TIP3 OH265768 3.480 0.293 8.693 0.4197 -0.1199 -0.0199 3065TIP3 H165769 3.411 0.227 8.680 -0.3279 0.6023 0.2072 3065TIP3 H265770 3.444 0.372 8.654 1.4914 0.0630 -0.6772 3066TIP3 OH265771 6.261 1.964 0.702 0.1478 -0.2011 0.0453 3066TIP3 H165772 6.250 1.929 0.614 -2.2154 -0.1947 0.2703 3066TIP3 H265773 6.299 2.051 0.689 0.0109 -0.2815 -0.9408 3067TIP3 OH265774 9.279 11.799 11.342 0.2715 -0.2683 -0.0094 3067TIP3 H165775 9.312 11.784 11.430 -0.2995 1.9929 0.6569 3067TIP3 H265776 9.184 11.807 11.353 0.0964 -0.8395 -0.9823 3068TIP3 OH265777 0.581 11.123 2.294 -0.2362 -0.0345 -0.4169 3068TIP3 H165778 0.503 11.178 2.287 0.3006 0.6320 -1.5430 3068TIP3 H265779 0.577 11.065 2.218 0.6457 0.4248 -0.8432 3069TIP3 OH265780 6.728 10.896 1.224 0.2675 -0.9273 0.0442 3069TIP3 H165781 6.799 10.833 1.212 0.6613 -0.5016 0.0832 3069TIP3 H265782 6.686 10.870 1.306 0.7714 -0.8220 0.3457 3070TIP3 OH265783 0.711 9.253 12.733 0.5530 0.2131 -0.0594 3070TIP3 H165784 0.628 9.244 12.780 0.0999 1.9322 -0.4473 3070TIP3 H265785 0.776 9.214 12.791 -0.3090 0.2443 0.9526 3071TIP3 OH265786 4.426 6.326 1.463 1.1279 -0.0822 -0.4097 3071TIP3 H165787 4.386 6.239 1.467 1.3322 -0.1493 0.3641 3071TIP3 H265788 4.488 6.328 1.536 0.6346 0.9453 0.0202 3072TIP3 OH265789 11.373 6.907 2.333 -0.1382 0.2270 0.0311 3072TIP3 H165790 11.454 6.947 2.301 -0.0186 1.8745 2.1789 3072TIP3 H265791 11.313 6.980 2.346 -1.7350 -0.8828 -0.7492 3073TIP3 OH265792 3.090 5.516 2.097 -0.4051 0.0120 0.4697 3073TIP3 H165793 3.061 5.604 2.075 0.3824 -0.2453 -1.9077 3073TIP3 H265794 3.015 5.460 2.076 0.0556 -0.1402 -0.8979 3074TIP3 OH265795 5.660 0.095 11.568 0.0802 -0.5217 0.7059 3074TIP3 H165796 5.599 0.159 11.530 -0.6722 -0.9668 1.1441 3074TIP3 H265797 5.706 0.059 11.492 -1.7423 -1.7468 0.1162 3075TIP3 OH265798 1.000 1.258 9.263 -0.2427 -0.4981 0.1954 3075TIP3 H165799 1.048 1.333 9.228 -1.8089 0.2309 -0.5133 3075TIP3 H265800 0.959 1.291 9.343 -1.7625 -0.2585 -0.6530 3076TIP3 OH265801 9.762 3.213 10.428 0.0569 0.1755 -0.8302 3076TIP3 H165802 9.674 3.238 10.457 -0.1869 -0.8762 -0.6017 3076TIP3 H265803 9.803 3.295 10.402 -0.7934 0.7588 -0.3940 3077TIP3 OH265804 6.383 11.136 1.633 0.3118 0.2585 -0.4700 3077TIP3 H165805 6.471 11.170 1.621 0.3511 0.9242 1.3419 3077TIP3 H265806 6.395 11.055 1.682 -0.0859 0.6848 0.3673 3078TIP3 OH265807 10.961 10.850 3.969 -0.5253 0.0608 0.2526 3078TIP3 H165808 10.932 10.900 3.893 -2.0703 1.2375 1.5549 3078TIP3 H265809 11.055 10.837 3.955 -0.4625 1.6664 -1.0580 3079TIP3 OH265810 4.366 7.900 9.165 -0.4774 0.1613 0.3496 3079TIP3 H165811 4.398 7.823 9.211 1.1778 1.3999 1.3881 3079TIP3 H265812 4.283 7.920 9.207 -0.1601 -0.1570 1.1520 3080TIP3 OH265813 9.530 11.491 10.636 -0.4370 0.0729 0.7027 3080TIP3 H165814 9.496 11.496 10.547 1.6218 0.6024 -0.1049 3080TIP3 H265815 9.538 11.397 10.653 1.2138 -0.0773 -0.5715 3081TIP3 OH265816 9.828 0.658 0.477 0.0809 0.1556 -0.0612 3081TIP3 H165817 9.907 0.668 0.530 -1.0522 0.1932 1.7544 3081TIP3 H265818 9.847 0.701 0.394 1.7209 0.7241 0.5842 3082TIP3 OH265819 8.771 5.705 11.304 0.3427 0.7039 0.4113 3082TIP3 H165820 8.807 5.617 11.319 0.5381 0.4500 -1.3463 3082TIP3 H265821 8.682 5.689 11.274 0.5481 1.0823 -0.4035 3083TIP3 OH265822 8.142 1.853 12.911 -0.6992 0.0165 -0.5249 3083TIP3 H165823 8.109 1.936 12.877 -1.9082 0.1378 0.8213 3083TIP3 H265824 8.086 1.834 12.987 2.3004 0.2200 1.9486 3084TIP3 OH265825 5.933 10.585 1.759 0.2909 0.1462 -0.3813 3084TIP3 H165826 5.866 10.600 1.692 -0.0797 -1.2944 -0.3653 3084TIP3 H265827 6.002 10.649 1.738 -0.5390 0.8359 -1.1271 3085TIP3 OH265828 2.021 8.555 8.806 -0.2011 -0.1018 -0.2334 3085TIP3 H165829 1.942 8.544 8.859 -0.4989 -2.7367 -1.0957 3085TIP3 H265830 2.010 8.641 8.765 -2.1179 0.0337 0.4665 3086TIP3 OH265831 10.702 9.023 0.972 -0.2585 -0.3059 0.5309 3086TIP3 H165832 10.678 8.993 0.885 -2.4894 1.0571 0.6004 3086TIP3 H265833 10.651 8.969 1.031 0.8785 -0.9002 0.9996 3087TIP3 OH265834 4.855 6.305 12.917 -0.1629 -0.0087 0.3768 3087TIP3 H165835 4.940 6.333 12.951 -0.5475 0.6752 0.8071 3087TIP3 H265836 4.843 6.358 12.837 -0.0614 -0.3106 0.1594 3088TIP3 OH265837 0.663 4.174 4.726 -0.2024 -0.3563 0.1659 3088TIP3 H165838 0.708 4.244 4.774 -1.1824 -0.2442 0.9519 3088TIP3 H265839 0.603 4.221 4.668 0.6239 -0.5083 -0.8477 3089TIP3 OH265840 6.142 1.396 0.683 0.6727 -0.2851 -0.2291 3089TIP3 H165841 6.171 1.484 0.661 1.6738 -0.6337 -0.3647 3089TIP3 H265842 6.167 1.384 0.774 -2.4855 0.7560 0.9154 3090TIP3 OH265843 9.830 2.803 9.222 -0.1973 0.1867 -0.3683 3090TIP3 H165844 9.789 2.884 9.252 -0.4163 0.2867 -0.9206 3090TIP3 H265845 9.797 2.736 9.282 2.4130 0.9216 2.1307 3091TIP3 OH265846 2.855 8.227 3.731 -0.2457 -0.1368 0.4594 3091TIP3 H165847 2.885 8.184 3.651 -2.3916 0.7408 -0.9208 3091TIP3 H265848 2.922 8.207 3.796 1.9144 -0.3937 -1.6928 3092TIP3 OH265849 1.112 3.982 9.390 -0.0580 -0.3928 0.7361 3092TIP3 H165850 1.171 3.962 9.463 -0.8246 -1.6439 1.0340 3092TIP3 H265851 1.102 3.899 9.344 0.7031 0.4497 -1.0462 3093TIP3 OH265852 3.386 6.947 10.600 0.1421 -0.5333 0.1453 3093TIP3 H165853 3.392 7.037 10.568 0.3260 -0.2302 1.0086 3093TIP3 H265854 3.360 6.896 10.523 -0.4025 0.3211 -0.2529 3094TIP3 OH265855 4.928 7.671 2.524 0.3858 0.5271 0.0482 3094TIP3 H165856 4.848 7.712 2.492 0.4200 0.3854 -0.2216 3094TIP3 H265857 4.983 7.661 2.445 1.3209 2.0808 0.4596 3095TIP3 OH265858 1.418 9.990 10.351 0.2908 0.8906 0.5311 3095TIP3 H165859 1.373 9.999 10.435 0.6290 0.6982 0.7351 3095TIP3 H265860 1.387 9.907 10.316 -1.6823 2.0349 -0.6570 3096TIP3 OH265861 11.660 6.231 3.311 -1.0356 0.4745 -0.1389 3096TIP3 H165862 11.741 6.203 3.267 -0.8591 -0.5471 0.7872 3096TIP3 H265863 11.680 6.227 3.404 -1.9788 0.7820 0.0926 3097TIP3 OH265864 4.635 9.285 11.437 -0.2940 -0.0293 0.6790 3097TIP3 H165865 4.710 9.236 11.470 -0.1242 1.1665 2.1740 3097TIP3 H265866 4.566 9.269 11.500 0.5868 3.8350 2.9806 3098TIP3 OH265867 2.134 4.245 0.156 0.4672 0.4630 0.4033 3098TIP3 H165868 2.219 4.200 0.157 0.3004 0.0225 -1.5333 3098TIP3 H265869 2.080 4.195 0.218 1.8447 1.3363 2.4245 3099TIP3 OH265870 6.624 6.779 1.436 0.2026 0.5962 0.8127 3099TIP3 H165871 6.677 6.806 1.511 -1.3110 -1.5056 2.7503 3099TIP3 H265872 6.658 6.831 1.363 2.9089 1.4714 2.5544 3100TIP3 OH265873 5.979 1.859 11.984 -0.2192 -0.0316 0.0954 3100TIP3 H165874 5.949 1.888 11.898 0.6834 -0.3140 -0.3303 3100TIP3 H265875 5.907 1.806 12.018 -0.1987 -0.7654 -0.9368 3101TIP3 OH265876 3.066 2.693 12.775 0.7785 0.1416 0.0988 3101TIP3 H165877 3.025 2.616 12.735 -0.5840 0.9309 -0.0656 3101TIP3 H265878 3.098 2.662 12.859 -2.3339 -0.0127 1.3603 3102TIP3 OH265879 5.877 6.400 12.672 -0.2274 -0.2218 -0.6857 3102TIP3 H165880 5.892 6.309 12.643 -1.2204 -0.9924 1.0761 3102TIP3 H265881 5.791 6.398 12.713 0.2553 1.2497 0.4869 3103TIP3 OH265882 3.117 11.822 10.362 0.6033 -0.3481 -0.2169 3103TIP3 H165883 3.077 11.874 10.432 -0.6840 -2.2400 0.5340 3103TIP3 H265884 3.148 11.887 10.299 2.0133 1.4524 2.1534 3104TIP3 OH265885 1.261 5.759 12.608 -0.2237 -0.4496 0.0080 3104TIP3 H165886 1.299 5.672 12.620 0.7551 -0.6142 -3.3159 3104TIP3 H265887 1.235 5.762 12.515 -1.6505 2.2836 0.3642 3105TIP3 OH265888 0.573 1.161 2.501 -0.0518 -0.0174 -0.1163 3105TIP3 H165889 0.504 1.218 2.467 -0.2510 -0.9479 -1.3493 3105TIP3 H265890 0.590 1.099 2.430 0.3769 -1.2967 1.0667 3106TIP3 OH265891 9.351 7.676 4.106 0.4442 0.4540 0.3533 3106TIP3 H165892 9.320 7.602 4.158 -0.3506 1.3615 1.2189 3106TIP3 H265893 9.429 7.643 4.061 1.3807 -0.3139 2.3710 3107TIP3 OH265894 6.517 3.274 4.234 0.1869 -0.4140 -0.3841 3107TIP3 H165895 6.483 3.266 4.323 -1.0289 1.5877 -0.6045 3107TIP3 H265896 6.509 3.367 4.213 -0.3508 -0.9307 -2.8874 3108TIP3 OH265897 6.892 4.627 4.241 0.3736 0.1876 -0.4921 3108TIP3 H165898 6.852 4.681 4.309 -1.8882 -0.3926 -1.2769 3108TIP3 H265899 6.935 4.690 4.183 0.4407 0.8572 0.2641 3109TIP3 OH265900 5.531 4.012 8.339 -0.2272 -0.0404 0.1833 3109TIP3 H165901 5.605 3.954 8.322 -0.1416 1.0274 -4.0437 3109TIP3 H265902 5.454 3.959 8.317 -0.2927 0.5704 -1.1734 3110TIP3 OH265903 9.357 2.528 12.182 0.0143 -0.1621 0.1900 3110TIP3 H165904 9.404 2.562 12.258 0.2698 -0.6567 0.2588 3110TIP3 H265905 9.337 2.437 12.205 -1.3129 0.1353 0.3273 3111TIP3 OH265906 4.774 6.360 10.496 0.1140 -0.3948 0.6240 3111TIP3 H165907 4.795 6.412 10.419 -0.2908 0.3881 1.0222 3111TIP3 H265908 4.857 6.322 10.524 0.1779 -1.0822 -0.4662 3112TIP3 OH265909 5.054 11.087 0.163 -0.4533 -0.2086 -0.6319 3112TIP3 H165910 5.045 11.182 0.178 0.0722 0.0934 -2.0874 3112TIP3 H265911 5.143 11.068 0.191 -0.6934 -0.3653 0.0460 3113TIP3 OH265912 11.352 0.068 12.790 -0.7075 0.2811 0.1873 3113TIP3 H165913 11.264 0.102 12.778 -0.2086 1.9834 1.0466 3113TIP3 H265914 11.346 0.009 12.865 -1.0445 0.6946 0.4883 3114TIP3 OH265915 4.820 6.418 8.631 0.8814 0.4800 -0.1858 3114TIP3 H165916 4.735 6.461 8.644 0.5885 -0.2466 0.3747 3114TIP3 H265917 4.884 6.489 8.637 0.5275 0.6571 2.2430 3115TIP3 OH265918 9.839 8.523 10.186 -0.2146 -0.8981 -0.5093 3115TIP3 H165919 9.931 8.499 10.190 0.4043 1.1859 -0.9871 3115TIP3 H265920 9.808 8.485 10.104 0.2145 -1.5696 -0.3678 3116TIP3 OH265921 10.678 8.056 3.933 -0.4087 -0.0080 0.4513 3116TIP3 H165922 10.656 8.079 4.023 -1.0917 1.5013 -0.0661 3116TIP3 H265923 10.713 7.968 3.939 0.7958 0.5328 2.3713 3117TIP3 OH265924 7.995 9.972 3.319 0.6942 0.6976 -0.5871 3117TIP3 H165925 7.971 9.899 3.261 0.9598 0.4956 -0.4428 3117TIP3 H265926 7.953 10.049 3.279 -1.1302 0.2032 0.2362 3118TIP3 OH265927 7.461 7.188 9.324 0.3668 0.2921 -0.6504 3118TIP3 H165928 7.513 7.268 9.310 -0.8362 0.9762 -1.3840 3118TIP3 H265929 7.412 7.205 9.404 0.2551 0.2099 -0.7007 3119TIP3 OH265930 2.198 4.839 8.610 0.0468 0.3907 -0.0344 3119TIP3 H165931 2.167 4.914 8.560 -0.8922 -0.0920 -0.1991 3119TIP3 H265932 2.242 4.784 8.546 1.6445 1.2576 0.2664 3120TIP3 OH265933 9.556 11.688 12.084 0.1664 -0.0773 0.2996 3120TIP3 H165934 9.620 11.659 12.148 -0.2206 0.7418 1.0784 3120TIP3 H265935 9.478 11.710 12.136 -0.1278 0.6629 -0.4337 3121TIP3 OH265936 0.903 10.244 12.310 0.3210 -0.7941 0.2567 3121TIP3 H165937 0.985 10.242 12.358 0.1129 -1.5798 0.6034 3121TIP3 H265938 0.846 10.300 12.362 0.7144 -0.0222 -0.1294 3122TIP3 OH265939 11.082 0.171 0.492 0.1027 0.1367 -0.0230 3122TIP3 H165940 11.033 0.183 0.573 1.4525 -0.9617 0.9945 3122TIP3 H265941 11.014 0.163 0.424 -1.0740 0.1544 1.1106 3123TIP3 OH265942 5.319 11.440 10.667 -0.0598 0.4512 0.8247 3123TIP3 H165943 5.314 11.521 10.718 -0.7693 0.8053 0.2151 3123TIP3 H265944 5.247 11.386 10.699 0.7574 -0.1936 1.6290 3124TIP3 OH265945 2.183 7.630 11.745 0.2484 -0.4652 -0.1314 3124TIP3 H165946 2.207 7.565 11.811 -1.6544 -0.9875 0.1065 3124TIP3 H265947 2.111 7.679 11.785 -0.7220 -0.5721 -1.6795 3125TIP3 OH265948 0.965 1.712 3.759 0.0816 -0.1652 0.6639 3125TIP3 H165949 0.890 1.652 3.755 -0.6618 0.7886 0.0473 3125TIP3 H265950 0.927 1.798 3.775 1.0731 0.2811 0.7054 3126TIP3 OH265951 7.827 5.654 0.011 0.1414 0.3270 -1.0467 3126TIP3 H165952 7.809 5.731 0.065 -0.6727 1.1813 -2.4734 3126TIP3 H265953 7.918 5.667 -0.019 -0.4919 1.6386 -2.5927 3127TIP3 OH265954 8.610 10.864 11.024 0.5605 0.3593 0.0134 3127TIP3 H165955 8.523 10.893 11.049 1.0931 2.0240 0.0629 3127TIP3 H265956 8.625 10.786 11.077 -1.7151 -1.3043 -1.5936 3128TIP3 OH265957 5.450 6.404 12.037 0.3889 0.7447 -0.1161 3128TIP3 H165958 5.512 6.344 12.078 -0.3607 0.9050 1.2894 3128TIP3 H265959 5.499 6.486 12.028 1.3850 0.0240 -1.9561 3129TIP3 OH265960 1.894 11.486 4.938 0.1158 0.1840 0.1959 3129TIP3 H165961 1.923 11.420 4.876 -1.5167 -0.0688 -0.3217 3129TIP3 H265962 1.838 11.544 4.887 0.2741 1.0762 1.0098 3130TIP3 OH265963 2.439 4.907 12.409 0.6720 0.3239 -0.6912 3130TIP3 H165964 2.478 4.911 12.497 1.3892 1.8631 -1.0448 3130TIP3 H265965 2.368 4.971 12.411 0.5061 0.1602 -1.1599 3131TIP3 OH265966 5.949 9.898 2.404 -0.1719 -0.3696 -0.0994 3131TIP3 H165967 5.985 9.890 2.492 1.4051 -0.9266 -0.7597 3131TIP3 H265968 5.913 9.811 2.384 -2.0453 0.2066 0.5892 3132TIP3 OH265969 0.449 11.719 0.460 -0.2463 -0.4796 0.1201 3132TIP3 H165970 0.472 11.763 0.378 -1.6578 0.7357 0.3386 3132TIP3 H265971 0.516 11.651 0.471 1.9027 1.4747 -0.3403 3133TIP3 OH265972 1.425 5.368 0.565 -0.6168 -0.9690 0.0380 3133TIP3 H165973 1.474 5.351 0.646 -0.4422 -0.7951 -0.0314 3133TIP3 H265974 1.371 5.443 0.586 -0.6243 -0.9683 0.0159 3134TIP3 OH265975 5.998 7.006 9.193 0.4227 0.0975 0.1200 3134TIP3 H165976 5.980 7.032 9.284 1.2662 1.9944 -0.2012 3134TIP3 H265977 5.916 6.967 9.163 -0.3085 0.6427 1.2966 3135TIP3 OH265978 11.484 2.947 9.479 0.0020 0.2854 0.3848 3135TIP3 H165979 11.416 2.907 9.425 1.6259 -2.9976 0.5257 3135TIP3 H265980 11.437 2.984 9.554 -1.7842 0.0461 -0.5726 3136TIP3 OH265981 0.126 0.159 2.001 0.2536 0.1459 -0.6264 3136TIP3 H165982 0.194 0.222 2.027 -1.0818 1.3254 0.1440 3136TIP3 H265983 0.081 0.138 2.082 0.9283 -2.2009 -0.7904 3137TIP3 OH265984 6.133 1.435 1.706 -0.1097 -0.0811 -0.1359 3137TIP3 H165985 6.103 1.497 1.772 0.4500 1.6289 -1.4171 3137TIP3 H265986 6.169 1.362 1.757 1.3895 1.6834 1.5108 3138TIP3 OH265987 10.229 5.747 9.730 0.0735 0.1782 0.3558 3138TIP3 H165988 10.161 5.771 9.793 1.2300 -1.3906 2.3326 3138TIP3 H265989 10.196 5.667 9.689 -0.7046 1.2288 -1.1776 3139TIP3 OH265990 10.494 0.708 3.448 0.2468 -0.0164 0.9753 3139TIP3 H165991 10.497 0.800 3.473 -1.0571 -0.1048 1.5129 3139TIP3 H265992 10.402 0.683 3.459 0.2984 -1.0002 -0.5251 3140TIP3 OH265993 2.884 3.234 12.644 -0.0410 0.0221 -0.2844 3140TIP3 H165994 2.846 3.298 12.584 -0.2856 0.7248 0.6023 3140TIP3 H265995 2.815 3.215 12.707 -0.0658 -1.3383 -0.6878 3141TIP3 OH265996 6.705 8.974 12.772 -0.2032 0.2570 -0.4578 3141TIP3 H165997 6.657 8.905 12.818 0.6895 -0.4666 -0.5822 3141TIP3 H265998 6.639 9.040 12.752 -0.9355 -0.2206 0.3181 3142TIP3 OH265999 0.869 9.731 1.268 -0.2963 0.2987 -0.0908 3142TIP3 H166000 0.902 9.701 1.183 -1.6374 1.1026 -0.9153 3142TIP3 H266001 0.949 9.747 1.319 0.5350 -0.2518 -1.1600 3143TIP3 OH266002 6.611 2.818 12.429 0.0267 0.0689 0.0784 3143TIP3 H166003 6.552 2.889 12.451 -0.0949 -0.4030 1.3478 3143TIP3 H266004 6.557 2.739 12.435 0.5049 -0.2629 0.1282 3144TIP3 OH266005 9.924 7.624 11.658 -0.4597 -0.0154 -0.1143 3144TIP3 H166006 9.903 7.658 11.744 -0.7587 -1.4275 0.3956 3144TIP3 H266007 9.879 7.540 11.653 1.0591 -0.8310 -0.9103 3145TIP3 OH266008 4.730 9.763 9.873 -0.1257 -0.1551 -0.0121 3145TIP3 H166009 4.760 9.672 9.869 1.8709 0.4082 0.7917 3145TIP3 H266010 4.799 9.813 9.829 -1.0661 1.0007 -0.2023 3146TIP3 OH266011 2.771 4.527 12.354 -0.3472 0.4643 0.6959 3146TIP3 H166012 2.835 4.480 12.408 1.3795 -0.1985 -1.7215 3146TIP3 H266013 2.719 4.458 12.313 0.9210 0.6393 -1.3691 3147TIP3 OH266014 4.381 1.528 12.149 -0.1758 -0.3823 -0.1644 3147TIP3 H166015 4.472 1.534 12.180 0.0434 -1.3287 -0.5905 3147TIP3 H266016 4.332 1.586 12.207 0.3673 -1.4295 1.4121 3148TIP3 OH266017 8.209 2.751 4.059 0.2782 0.2136 -0.6159 3148TIP3 H166018 8.243 2.695 3.990 0.5476 0.7419 -0.9116 3148TIP3 H266019 8.259 2.832 4.052 0.9993 -0.0761 0.8237 3149TIP3 OH266020 10.691 2.165 12.586 0.4854 0.1433 -0.3815 3149TIP3 H166021 10.617 2.195 12.638 0.2737 -0.4773 -0.3229 3149TIP3 H266022 10.764 2.159 12.648 0.3662 -0.0919 -0.2657 3150TIP3 OH266023 7.858 3.833 10.230 0.0642 0.4132 -0.3736 3150TIP3 H166024 7.829 3.924 10.234 0.6126 0.5548 0.7659 3150TIP3 H266025 7.937 3.831 10.284 -2.1339 -1.5221 3.2008 3151TIP3 OH266026 9.505 -0.018 3.676 -0.0368 0.1418 -0.1527 3151TIP3 H166027 9.443 0.034 3.727 -1.4077 0.9410 -2.4978 3151TIP3 H266028 9.583 0.037 3.669 -0.0506 0.2616 0.5560 3152TIP3 OH266029 9.686 1.704 11.078 0.8945 -0.2261 0.2629 3152TIP3 H166030 9.651 1.629 11.126 -1.3152 0.4899 -0.0771 3152TIP3 H266031 9.767 1.672 11.037 1.8602 -1.3795 2.8919 3153TIP3 OH266032 10.031 8.242 8.756 -0.1043 -0.6789 -0.1264 3153TIP3 H166033 10.061 8.309 8.695 0.7991 -0.3807 0.6254 3153TIP3 H266034 9.956 8.282 8.800 -1.0530 -1.0656 -1.3305 3154TIP3 OH266035 7.293 5.152 2.252 -0.3049 -0.4508 -0.3108 3154TIP3 H166036 7.248 5.073 2.222 -2.4329 1.0701 -1.3436 3154TIP3 H266037 7.223 5.212 2.278 1.1945 1.5046 -0.5459 3155TIP3 OH266038 4.935 4.397 4.172 -0.9049 -0.3412 0.2914 3155TIP3 H166039 4.922 4.329 4.106 0.6754 0.0370 -0.4710 3155TIP3 H266040 4.893 4.363 4.251 -0.7784 -1.8840 -0.2690 3156TIP3 OH266041 3.562 4.292 3.819 0.6772 0.0154 -0.1201 3156TIP3 H166042 3.498 4.361 3.835 0.4899 -0.2901 0.4673 3156TIP3 H266043 3.645 4.339 3.806 0.8919 0.3108 1.9418 3157TIP3 OH266044 11.783 8.450 9.283 0.7166 -0.2623 -0.4108 3157TIP3 H166045 11.723 8.438 9.356 -1.7819 1.9189 -1.9410 3157TIP3 H266046 11.803 8.361 9.254 -0.6512 -1.0903 0.9997 3158TIP3 OH266047 10.276 8.056 11.067 -0.5114 -0.0724 0.3504 3158TIP3 H166048 10.270 8.070 10.972 1.5782 0.4041 0.2411 3158TIP3 H266049 10.370 8.052 11.085 -0.8392 0.6295 2.5209 3159TIP3 OH266050 8.640 5.172 4.469 0.1685 -0.2952 0.1635 3159TIP3 H166051 8.688 5.124 4.537 0.6552 -0.9476 -0.6305 3159TIP3 H266052 8.572 5.219 4.517 0.3017 -0.9964 1.0687 3160TIP3 OH266053 9.398 0.493 4.633 0.0591 -0.0166 0.2504 3160TIP3 H166054 9.317 0.474 4.585 -0.2918 -0.0255 0.8269 3160TIP3 H266055 9.374 0.564 4.693 0.6886 0.5164 -0.1162 3161TIP3 OH266056 1.636 6.373 12.138 -0.2624 0.6104 -0.6626 3161TIP3 H166057 1.726 6.398 12.156 0.3582 -1.9800 0.3509 3161TIP3 H266058 1.613 6.418 12.057 3.0052 -1.0011 -2.6343 3162TIP3 OH266059 9.138 0.085 12.625 -1.0446 0.2821 -0.1907 3162TIP3 H166060 9.121 -0.009 12.615 0.0055 0.0221 0.3690 3162TIP3 H266061 9.115 0.122 12.540 0.6212 -0.8145 -1.1838 3163TIP3 OH266062 8.579 10.267 9.760 -0.2104 0.1216 0.1657 3163TIP3 H166063 8.621 10.259 9.846 -0.1319 -0.2832 0.0930 3163TIP3 H266064 8.486 10.259 9.777 -0.4487 2.8135 0.5630 3164TIP3 OH266065 1.139 0.454 1.116 -0.0165 -0.2082 -0.4893 3164TIP3 H166066 1.177 0.478 1.200 -0.3552 -0.1275 -0.3571 3164TIP3 H266067 1.091 0.373 1.134 0.8813 -0.8447 -0.8670 3165TIP3 OH266068 6.196 5.151 12.447 -0.1995 0.1712 0.1169 3165TIP3 H166069 6.288 5.132 12.427 -0.6755 0.0146 -2.1291 3165TIP3 H266070 6.148 5.074 12.416 -1.2216 0.8663 -0.0837 3166TIP3 OH266071 2.334 3.527 2.500 0.5183 0.0279 -0.0448 3166TIP3 H166072 2.368 3.449 2.455 1.6584 0.7811 -0.5302 3166TIP3 H266073 2.244 3.504 2.523 -0.3454 -0.2460 -3.1819 3167TIP3 OH266074 6.469 0.559 5.047 0.9702 -0.1584 -0.4429 3167TIP3 H166075 6.386 0.514 5.035 -1.0127 2.5541 1.8278 3167TIP3 H266076 6.512 0.512 5.119 -0.5072 0.7264 1.0750 3168TIP3 OH266077 8.339 6.333 8.896 -0.5497 0.0336 0.1247 3168TIP3 H166078 8.425 6.302 8.865 -0.2991 1.1229 -0.2945 3168TIP3 H266079 8.338 6.308 8.988 1.0412 1.6757 0.6446 3169TIP3 OH266080 6.441 4.686 1.389 -0.3939 0.4473 0.1235 3169TIP3 H166081 6.424 4.750 1.321 1.5178 1.1304 0.2195 3169TIP3 H266082 6.442 4.602 1.343 4.4915 1.1268 -1.6619 3170TIP3 OH266083 11.850 8.715 9.475 -0.5406 -0.2915 0.2268 3170TIP3 H166084 11.920 8.672 9.427 -0.0443 0.7952 -0.0448 3170TIP3 H266085 11.790 8.747 9.408 -1.2888 -1.1672 0.4546 3171TIP3 OH266086 9.864 8.682 2.243 0.2490 -0.8811 0.3244 3171TIP3 H166087 9.833 8.593 2.258 -0.2531 -0.5348 1.4891 3171TIP3 H266088 9.785 8.731 2.220 0.8519 -1.1940 -2.9131 3172TIP3 OH266089 3.738 9.395 11.528 0.2107 -0.6775 0.2106 3172TIP3 H166090 3.660 9.447 11.511 0.6542 -0.1814 -0.3312 3172TIP3 H266091 3.716 9.308 11.495 0.5233 -0.0985 -1.6332 3173TIP3 OH266092 11.318 8.214 0.288 0.2744 1.0991 0.2459 3173TIP3 H166093 11.276 8.227 0.373 0.4882 -2.3138 1.0481 3173TIP3 H266094 11.395 8.160 0.308 1.2106 1.4994 -1.9661 3174TIP3 OH266095 0.065 10.361 12.734 -0.3889 0.0203 0.0433 3174TIP3 H166096 0.154 10.331 12.754 -0.1020 0.5283 -0.4525 3174TIP3 H266097 0.044 10.320 12.650 -0.6590 -0.1650 0.1981 3175TIP3 OH266098 4.944 10.228 10.365 0.0896 0.2600 -0.0865 3175TIP3 H166099 4.875 10.294 10.363 -1.1193 -0.9583 0.4216 3175TIP3 H266100 4.976 10.224 10.275 -1.0596 0.2617 -0.5056 3176TIP3 OH266101 2.598 5.928 10.531 -0.0294 -0.8841 0.0107 3176TIP3 H166102 2.544 5.975 10.467 0.5673 0.3371 0.3855 3176TIP3 H266103 2.569 5.960 10.616 2.7888 1.6057 0.1847 3177TIP3 OH266104 7.846 6.976 11.185 -0.0143 0.1680 0.0811 3177TIP3 H166105 7.775 7.016 11.134 -0.4383 0.1955 0.6891 3177TIP3 H266106 7.863 7.038 11.256 0.7584 0.2543 -0.1674 3178TIP3 OH266107 4.750 6.606 12.222 -0.8505 -0.2023 -0.5641 3178TIP3 H166108 4.805 6.682 12.241 -1.1877 0.0937 -0.7452 3178TIP3 H266109 4.705 6.629 12.141 -2.4121 0.2357 0.3839 3179TIP3 OH266110 4.834 9.997 10.082 -0.3733 -0.2471 0.1390 3179TIP3 H166111 4.919 9.953 10.076 0.7598 1.7239 0.6491 3179TIP3 H266112 4.838 10.066 10.016 -1.4348 0.1372 0.4556 3180TIP3 OH266113 1.217 3.089 2.051 -0.1120 -0.1764 -0.3324 3180TIP3 H166114 1.145 3.038 2.088 -0.4212 0.4841 -0.0118 3180TIP3 H266115 1.288 3.026 2.040 -0.0804 -0.4425 1.1851 3181TIP3 OH266116 3.518 11.837 12.846 0.1408 -0.1670 -0.5219 3181TIP3 H166117 3.598 11.783 12.850 0.2526 0.0719 0.7789 3181TIP3 H266118 3.540 11.916 12.895 -0.4008 0.5818 -1.4667 3182TIP3 OH266119 9.768 11.431 11.008 0.3690 0.3830 -0.4080 3182TIP3 H166120 9.794 11.456 11.097 -0.0087 1.8968 -0.6856 3182TIP3 H266121 9.850 11.432 10.958 0.1661 3.4750 -0.9063 3183TIP3 OH266122 3.945 2.266 8.136 -0.5426 0.0980 -0.4403 3183TIP3 H166123 4.001 2.295 8.065 -1.8925 0.1692 -1.5248 3183TIP3 H266124 3.995 2.285 8.216 0.5738 0.9699 -1.3136 3184TIP3 OH266125 2.970 7.235 11.837 0.0846 1.2330 0.3683 3184TIP3 H166126 2.966 7.145 11.807 1.4476 0.5205 2.1468 3184TIP3 H266127 2.987 7.286 11.758 -0.0347 -0.1412 -0.5678 3185TIP3 OH266128 6.334 1.980 1.198 0.0079 -0.1178 0.1668 3185TIP3 H166129 6.264 2.043 1.182 -1.1428 -1.8096 -2.0016 3185TIP3 H266130 6.412 2.033 1.213 -1.2560 1.7961 0.2867 3186TIP3 OH266131 10.678 6.285 11.079 -0.3060 0.0749 -0.0365 3186TIP3 H166132 10.732 6.240 11.014 -1.5690 1.5904 -2.2719 3186TIP3 H266133 10.600 6.230 11.087 -0.5910 0.3883 -0.5961 3187TIP3 OH266134 1.261 9.474 0.252 0.2141 -0.1657 -0.2943 3187TIP3 H166135 1.290 9.402 0.196 0.6588 -0.9053 0.8622 3187TIP3 H266136 1.210 9.433 0.321 -0.1988 0.7166 -0.0612 3188TIP3 OH266137 10.286 3.261 2.543 0.3043 -0.3369 -0.0450 3188TIP3 H166138 10.194 3.280 2.525 0.3897 0.2094 0.0612 3188TIP3 H266139 10.286 3.220 2.629 0.3788 2.2095 1.2737 3189TIP3 OH266140 4.520 8.539 8.891 -0.1641 0.3162 -0.4039 3189TIP3 H166141 4.450 8.587 8.935 -1.2670 0.0149 -1.7450 3189TIP3 H266142 4.598 8.593 8.903 -1.0143 1.5924 -0.4352 3190TIP3 OH266143 6.827 2.731 8.541 0.4624 -0.3071 0.0812 3190TIP3 H166144 6.820 2.672 8.466 -1.7489 -0.3491 0.2433 3190TIP3 H266145 6.833 2.673 8.617 0.3663 -0.2964 0.0973 3191TIP3 OH266146 10.786 3.576 4.045 0.5815 -0.2058 0.2136 3191TIP3 H166147 10.848 3.649 4.045 0.8585 -0.4339 -0.5039 3191TIP3 H266148 10.734 3.589 4.124 0.3651 0.9958 -0.1054 3192TIP3 OH266149 4.140 5.445 9.629 -0.1413 0.0571 -0.4187 3192TIP3 H166150 4.220 5.448 9.680 0.0377 -0.2854 -0.6808 3192TIP3 H266151 4.162 5.395 9.550 -1.2146 -2.1406 0.5873 3193TIP3 OH266152 3.645 8.379 8.809 -0.3440 -0.3548 0.3503 3193TIP3 H166153 3.629 8.297 8.856 1.6760 -0.2476 1.3233 3193TIP3 H266154 3.731 8.407 8.839 0.1115 0.8176 -1.8945 3194TIP3 OH266155 5.347 3.052 0.763 -0.1954 -0.0463 -0.3765 3194TIP3 H166156 5.295 3.051 0.843 -0.2845 -3.0900 -0.3367 3194TIP3 H266157 5.438 3.044 0.793 -0.1489 -0.1908 -0.5566 3195TIP3 OH266158 5.438 6.944 8.918 -0.3732 -0.1589 1.0910 3195TIP3 H166159 5.405 7.010 8.979 3.7146 1.5105 1.8173 3195TIP3 H266160 5.512 6.986 8.874 -0.0104 -3.0175 -1.3555 3196TIP3 OH266161 9.238 6.824 10.390 0.2323 0.2743 -0.4613 3196TIP3 H166162 9.308 6.851 10.330 -0.0056 -2.4189 -2.1479 3196TIP3 H266163 9.283 6.793 10.468 0.9332 -0.9638 -1.3336 3197TIP3 OH266164 9.804 5.316 3.563 0.0892 -0.3340 -0.3440 3197TIP3 H166165 9.841 5.242 3.610 -1.1576 -0.2731 0.7525 3197TIP3 H266166 9.849 5.315 3.478 -0.6736 -2.9848 -0.7912 3198TIP3 OH266167 5.658 6.446 2.162 0.1586 -0.1987 -0.1366 3198TIP3 H166168 5.717 6.386 2.208 1.3619 1.7803 1.0396 3198TIP3 H266169 5.639 6.515 2.226 -1.2922 0.6179 -1.3769 3199TIP3 OH266170 11.259 10.931 4.756 0.3212 0.4798 0.2226 3199TIP3 H166171 11.245 10.866 4.825 -0.0525 -1.1954 -1.3209 3199TIP3 H266172 11.350 10.919 4.729 0.3046 0.7269 0.0517 3200TIP3 OH266173 1.010 7.528 10.145 0.1180 0.5740 0.4048 3200TIP3 H166174 1.056 7.472 10.082 -0.4360 -0.0659 0.5596 3200TIP3 H266175 1.076 7.548 10.212 0.9268 1.8678 -0.7337 3201TIP3 OH266176 5.313 3.304 12.219 -0.4387 0.9317 0.4303 3201TIP3 H166177 5.278 3.271 12.135 -0.5480 1.0242 0.4396 3201TIP3 H266178 5.333 3.224 12.268 -0.6295 0.8774 0.4221 3202TIP3 OH266179 4.347 8.198 1.469 -0.3348 0.5147 0.2194 3202TIP3 H166180 4.387 8.210 1.555 0.4254 1.2432 -0.2138 3202TIP3 H266181 4.421 8.182 1.410 -0.7133 1.3833 -0.5183 3203TIP3 OH266182 9.964 8.280 3.193 -0.1702 0.1708 -0.0893 3203TIP3 H166183 9.880 8.269 3.237 -0.1515 -1.2401 -0.3406 3203TIP3 H266184 9.972 8.201 3.139 1.8864 -0.3688 0.9077 3204TIP3 OH266185 1.388 11.238 3.896 0.1291 0.0041 0.2255 3204TIP3 H166186 1.319 11.278 3.843 0.8139 0.2941 -0.4780 3204TIP3 H266187 1.444 11.192 3.832 0.5355 -0.3008 0.7872 3205TIP3 OH266188 2.373 10.920 10.569 0.6292 0.1468 -0.4059 3205TIP3 H166189 2.378 10.833 10.608 -1.8459 0.1817 0.1715 3205TIP3 H266190 2.464 10.944 10.551 1.3320 -2.8402 -1.3184 3206TIP3 OH266191 4.428 9.858 12.841 -0.0689 0.1698 -0.1638 3206TIP3 H166192 4.498 9.795 12.859 0.2375 0.6894 0.5169 3206TIP3 H266193 4.426 9.914 12.919 -0.9503 0.4329 -0.3658 3207TIP3 OH266194 10.296 2.316 8.845 -0.7163 -0.2198 -0.1138 3207TIP3 H166195 10.271 2.380 8.912 -1.6480 -1.3221 0.6153 3207TIP3 H266196 10.388 2.297 8.864 -0.3313 1.1045 -0.5270 3208TIP3 OH266197 8.388 4.386 0.592 0.8016 0.7401 -0.5406 3208TIP3 H166198 8.454 4.406 0.525 2.4884 2.4688 1.5228 3208TIP3 H266199 8.436 4.338 0.659 -1.2693 -2.6500 -1.2374 3209TIP3 OH266200 11.280 2.953 2.319 -0.3760 0.1224 -0.3033 3209TIP3 H166201 11.186 2.964 2.306 -0.3201 0.5595 -0.3706 3209TIP3 H266202 11.304 3.022 2.382 -0.4108 -1.1113 1.1003 3210TIP3 OH266203 11.189 9.233 0.194 -0.1605 -0.1586 0.5639 3210TIP3 H166204 11.171 9.253 0.286 0.6868 0.3208 0.6302 3210TIP3 H266205 11.234 9.149 0.196 0.0398 -0.0513 0.6073 3211TIP3 OH266206 1.719 3.013 11.768 0.1185 0.2135 -0.2189 3211TIP3 H166207 1.676 2.973 11.844 2.3674 0.1018 1.0780 3211TIP3 H266208 1.705 2.951 11.696 -0.7457 -0.4315 0.4892 3212TIP3 OH266209 5.252 7.611 12.189 -0.0061 0.4458 -0.0461 3212TIP3 H166210 5.336 7.657 12.199 -0.1794 1.8397 -3.7370 3212TIP3 H266211 5.186 7.679 12.202 -0.5036 -0.0521 0.0855 3213TIP3 OH266212 3.980 6.516 9.043 0.3099 0.3510 -0.1844 3213TIP3 H166213 3.936 6.522 8.958 1.2475 0.5336 -0.6723 3213TIP3 H266214 3.910 6.532 9.107 -0.2980 0.8303 -0.9353 3214TIP3 OH266215 5.575 6.530 2.708 -0.2825 0.5200 -0.3349 3214TIP3 H166216 5.670 6.537 2.705 -0.2334 -0.3967 -1.3306 3214TIP3 H266217 5.546 6.567 2.625 -0.8673 1.6187 0.3375 3215TIP3 OH266218 0.376 11.083 2.669 -0.5536 0.1551 -0.3988 3215TIP3 H166219 0.378 11.005 2.614 -2.9630 0.2095 -0.6786 3215TIP3 H266220 0.331 11.149 2.615 -0.5247 1.0373 0.6281 3216TIP3 OH266221 5.222 6.137 0.367 -0.1271 0.1055 -0.0209 3216TIP3 H166222 5.131 6.106 0.363 -0.3386 0.7889 -0.8624 3216TIP3 H266223 5.242 6.140 0.460 -0.5979 -1.1007 0.1417 3217TIP3 OH266224 1.862 3.222 11.346 0.4509 -0.2520 0.0155 3217TIP3 H166225 1.927 3.168 11.302 0.8496 2.0351 -2.4767 3217TIP3 H266226 1.789 3.227 11.284 0.8540 2.7846 -0.3496 3218TIP3 OH266227 1.057 0.745 3.241 0.1996 0.1593 -0.8216 3218TIP3 H166228 1.067 0.683 3.313 -1.0145 1.6600 0.7221 3218TIP3 H266229 1.143 0.789 3.235 0.4012 -0.1860 -0.4906 3219TIP3 OH266230 3.593 5.630 2.936 -0.2426 -0.3631 0.5367 3219TIP3 H166231 3.513 5.620 2.885 0.0654 -0.1721 0.0028 3219TIP3 H266232 3.565 5.672 3.017 -0.8062 -1.0691 0.7234 3220TIP3 OH266233 9.452 8.257 11.396 0.2163 -0.2910 -0.1370 3220TIP3 H166234 9.538 8.263 11.436 -0.3552 -0.5732 1.1672 3220TIP3 H266235 9.397 8.314 11.450 -0.5512 -0.5957 -0.5870 3221TIP3 OH266236 4.062 9.887 12.964 0.4022 0.3094 0.2207 3221TIP3 H166237 3.993 9.936 13.010 0.2619 -0.0807 0.4371 3221TIP3 H266238 4.123 9.954 12.934 -0.0488 0.6575 0.0688 3222TIP3 OH266239 2.903 3.144 8.843 -0.0593 -0.4548 -0.1186 3222TIP3 H166240 2.876 3.053 8.849 -4.1692 0.5504 -0.1471 3222TIP3 H266241 2.902 3.176 8.933 0.8119 -0.2425 -0.1697 3223TIP3 OH266242 5.570 7.032 12.610 0.0567 0.0832 0.3796 3223TIP3 H166243 5.512 7.107 12.597 -0.8314 -0.3703 1.5494 3223TIP3 H266244 5.582 7.026 12.705 1.5543 -0.2027 0.2064 3224TIP3 OH266245 11.044 6.341 11.017 -0.1984 -0.7219 -0.2292 3224TIP3 H166246 11.015 6.316 10.929 2.3044 -1.1755 -1.0116 3224TIP3 H266247 10.976 6.401 11.048 -1.0450 -0.3528 -2.5762 3225TIP3 OH266248 7.033 10.294 10.205 -0.3401 0.7904 -0.2474 3225TIP3 H166249 6.956 10.295 10.148 -0.4140 1.1326 -0.1459 3225TIP3 H266250 7.107 10.310 10.146 -0.1997 -0.7805 -0.5423 3226TIP3 OH266251 11.128 0.583 11.139 1.0328 0.1472 0.5386 3226TIP3 H166252 11.076 0.589 11.059 1.4037 0.7865 0.3303 3226TIP3 H266253 11.193 0.515 11.121 0.8131 -0.0413 0.4685 3227TIP3 OH266254 3.184 10.638 9.052 0.1627 0.6523 -0.1589 3227TIP3 H166255 3.262 10.645 8.996 0.6569 -0.9310 0.2780 3227TIP3 H266256 3.111 10.636 8.991 0.7052 -1.2925 -0.8103 3228TIP3 OH266257 1.683 5.504 10.879 0.1999 0.9077 -0.5099 3228TIP3 H166258 1.621 5.450 10.927 2.0655 -1.7307 -0.7952 3228TIP3 H266259 1.742 5.539 10.946 2.4100 -2.2449 -0.5616 3229TIP3 OH266260 10.602 6.167 12.972 0.5627 -0.3879 -0.6083 3229TIP3 H166261 10.562 6.165 13.059 -0.0148 -0.7613 -0.8774 3229TIP3 H266262 10.696 6.155 12.989 0.6722 1.1649 0.0687 3230TIP3 OH266263 2.400 8.502 11.490 0.2953 0.3220 -0.4492 3230TIP3 H166264 2.404 8.417 11.533 -1.6735 -0.0397 -0.8754 3230TIP3 H266265 2.312 8.506 11.453 0.6208 2.2159 -1.1432 3231TIP3 OH266266 5.006 11.236 9.716 -0.4549 -0.1664 0.1508 3231TIP3 H166267 4.928 11.196 9.754 0.7707 -2.2559 0.6166 3231TIP3 H266268 5.060 11.262 9.791 1.0289 -2.3883 -0.0540 3232TIP3 OH266269 1.046 1.735 1.486 -0.3610 0.3456 0.6961 3232TIP3 H166270 1.028 1.656 1.537 -0.5877 0.0653 0.1793 3232TIP3 H266271 1.045 1.806 1.551 -1.0774 0.0459 1.0200 3233TIP3 OH266272 6.233 8.333 2.068 -0.0571 0.5736 0.1151 3233TIP3 H166273 6.205 8.366 2.153 -1.0657 -1.9538 0.8558 3233TIP3 H266274 6.301 8.268 2.089 -0.2106 0.0199 -1.0153 3234TIP3 OH266275 2.179 3.110 12.439 0.3089 0.0587 0.0745 3234TIP3 H166276 2.095 3.156 12.446 0.1891 -0.3476 2.1170 3234TIP3 H266277 2.237 3.171 12.394 -0.8907 0.6119 -0.7734 3235TIP3 OH266278 3.631 4.694 3.804 0.2812 -0.4313 -0.0528 3235TIP3 H166279 3.724 4.694 3.778 0.1644 -2.9815 -0.7691 3235TIP3 H266280 3.632 4.725 3.894 1.6968 0.6333 -0.3972 3236TIP3 OH266281 8.014 1.803 8.168 0.4725 -0.2833 -0.1045 3236TIP3 H166282 8.053 1.830 8.085 1.2662 -0.8838 0.0592 3236TIP3 H266283 7.967 1.880 8.199 -0.8232 -0.3686 -1.6625 3237TIP3 OH266284 6.608 4.183 1.928 0.0577 -0.2821 0.0759 3237TIP3 H166285 6.607 4.278 1.912 -0.3090 -0.1830 0.6536 3237TIP3 H266286 6.700 4.163 1.946 0.1581 -0.0550 -0.1809 3238TIP3 OH266287 2.894 8.681 8.377 -0.1208 0.6253 -0.1855 3238TIP3 H166288 2.929 8.760 8.337 -0.3440 0.8122 -0.0113 3238TIP3 H266289 2.851 8.634 8.305 -0.4729 0.9332 -0.1787 3239TIP3 OH266290 8.693 8.091 11.228 0.1912 0.2924 -0.2087 3239TIP3 H166291 8.722 8.095 11.319 -1.6792 -3.6835 0.8249 3239TIP3 H266292 8.623 8.155 11.222 -0.8290 -0.5418 1.7806 3240TIP3 OH266293 1.121 10.721 10.929 -0.1904 0.0265 -0.1537 3240TIP3 H166294 1.061 10.716 10.854 -0.8439 0.6145 0.3266 3240TIP3 H266295 1.142 10.629 10.948 2.7404 -0.1544 -3.2137 3241TIP3 OH266296 10.971 8.715 10.397 0.2473 0.6267 -0.6789 3241TIP3 H166297 10.913 8.787 10.372 0.7384 1.4145 0.3959 3241TIP3 H266298 10.925 8.637 10.367 -0.3999 1.3559 -1.6771 3242TIP3 OH266299 5.828 4.454 0.975 0.4975 0.1226 0.2539 3242TIP3 H166300 5.923 4.456 0.972 0.5088 -0.6391 -2.5846 3242TIP3 H266301 5.802 4.408 0.895 -2.2929 2.0177 -0.0775 3243TIP3 OH266302 5.808 8.214 1.647 0.1000 -0.0516 -0.1914 3243TIP3 H166303 5.883 8.171 1.688 0.8210 0.9783 -0.3918 3243TIP3 H266304 5.783 8.284 1.707 -0.9513 -0.6104 0.0513 3244TIP3 OH266305 11.247 6.108 2.370 0.7340 0.2876 0.0495 3244TIP3 H166306 11.190 6.124 2.295 0.2232 -1.2624 0.0579 3244TIP3 H266307 11.291 6.191 2.386 0.0099 0.9479 -1.2579 3245TIP3 OH266308 7.683 5.292 9.075 0.2695 0.1214 -0.7903 3245TIP3 H166309 7.747 5.237 9.031 0.8731 0.7721 -0.7418 3245TIP3 H266310 7.599 5.268 9.036 0.5049 -0.8864 -0.7107 3246TIP3 OH266311 5.902 2.349 8.675 0.1926 -0.1385 0.4150 3246TIP3 H166312 5.887 2.430 8.626 -0.8305 -0.7381 -0.3014 3246TIP3 H266313 5.898 2.375 8.767 2.4650 1.0706 0.2438 3247TIP3 OH266314 9.232 8.784 1.355 0.0230 -0.4590 -0.3941 3247TIP3 H166315 9.315 8.758 1.395 -0.0436 -0.6527 -0.3825 3247TIP3 H266316 9.254 8.863 1.306 0.0303 -0.0201 0.2988 3248TIP3 OH266317 5.327 10.631 9.573 0.6093 0.0633 -0.1654 3248TIP3 H166318 5.358 10.562 9.631 1.6037 0.9730 0.4287 3248TIP3 H266319 5.405 10.684 9.554 0.2369 0.0292 -2.0180 3249TIP3 OH266320 6.750 7.302 9.506 -0.1943 0.3621 0.5774 3249TIP3 H166321 6.774 7.210 9.523 -1.8007 -0.3042 -0.5030 3249TIP3 H266322 6.833 7.345 9.488 0.5453 -1.0112 0.5411 3250TIP3 OH266323 1.272 11.021 11.901 -0.6225 -0.0908 -0.4424 3250TIP3 H166324 1.258 11.073 11.822 -0.0968 -1.8066 -1.7313 3250TIP3 H266325 1.201 10.957 11.899 -0.9369 0.1988 0.8156 3251TIP3 OH266326 2.061 7.476 1.389 -0.0543 -0.3239 0.0485 3251TIP3 H166327 2.012 7.551 1.421 0.1470 0.6670 -1.8401 3251TIP3 H266328 2.141 7.513 1.352 -0.2801 -1.3510 -1.5847 3252TIP3 OH266329 1.189 5.777 8.369 0.1951 -0.4416 0.2754 3252TIP3 H166330 1.276 5.747 8.393 0.8239 2.2610 1.7593 3252TIP3 H266331 1.130 5.721 8.419 1.1722 -0.9473 0.8913 3253TIP3 OH266332 5.708 10.541 9.067 0.1112 0.1834 -0.0760 3253TIP3 H166333 5.716 10.619 9.011 -0.5601 0.1553 -0.2134 3253TIP3 H266334 5.687 10.470 9.006 -1.8634 0.3776 0.3335 3254TIP3 OH266335 1.520 11.488 1.529 -0.5055 -0.3304 0.3953 3254TIP3 H166336 1.496 11.577 1.506 0.6981 -0.1108 -0.0682 3254TIP3 H266337 1.453 11.433 1.487 -0.5431 0.2775 -0.3521 3255TIP3 OH266338 3.170 10.465 8.210 0.1274 0.1486 -0.0260 3255TIP3 H166339 3.075 10.469 8.195 0.1841 -1.2016 -0.8638 3255TIP3 H266340 3.202 10.552 8.184 -0.9069 0.7447 0.6048 3256TIP3 OH266341 5.898 6.134 10.688 0.2720 0.0364 -0.2366 3256TIP3 H166342 5.807 6.161 10.689 0.2288 -0.0297 1.4548 3256TIP3 H266343 5.913 6.100 10.600 -1.5922 -0.7794 -0.2839 3257TIP3 OH266344 1.951 0.730 3.414 0.0551 0.2607 0.0322 3257TIP3 H166345 1.952 0.746 3.320 0.4230 -0.3910 -0.0810 3257TIP3 H266346 1.969 0.815 3.453 -1.3249 0.7974 -0.4405 3258TIP3 OH266347 4.786 2.071 2.375 0.3751 0.0331 1.0269 3258TIP3 H166348 4.814 2.113 2.294 -1.7877 0.6784 0.5526 3258TIP3 H266349 4.821 1.982 2.369 -0.4250 -0.2080 -1.0384 3259TIP3 OH266350 8.890 2.617 1.027 -0.7855 0.2957 0.2285 3259TIP3 H166351 8.824 2.552 1.049 -0.5309 0.1511 0.5793 3259TIP3 H266352 8.955 2.569 0.975 1.0620 -0.5737 3.1351 3260TIP3 OH266353 7.012 2.503 9.519 -0.3761 0.5544 -0.2923 3260TIP3 H166354 7.087 2.518 9.576 0.3401 -0.3357 -0.9827 3260TIP3 H266355 6.954 2.447 9.571 0.1549 -0.0423 -0.3316 3261TIP3 OH266356 0.071 2.348 4.635 0.6214 -0.6581 -0.8392 3261TIP3 H166357 -0.019 2.354 4.602 0.8242 -2.9868 -2.0221 3261TIP3 H266358 0.097 2.439 4.651 -1.5148 0.1465 -1.5933 3262TIP3 OH266359 6.778 1.929 11.333 -0.3753 -0.1516 0.9748 3262TIP3 H166360 6.735 1.843 11.339 0.8766 -0.9204 -0.3265 3262TIP3 H266361 6.751 1.963 11.248 -0.4646 0.5184 1.2712 3263TIP3 OH266362 6.251 3.973 12.009 -0.1090 0.0582 -0.2971 3263TIP3 H166363 6.195 4.006 12.079 -0.0709 -4.3553 2.1482 3263TIP3 H266364 6.190 3.943 11.941 -0.1769 3.1256 -1.7735 3264TIP3 OH266365 9.496 10.317 9.467 -0.0585 0.1918 0.3004 3264TIP3 H166366 9.421 10.370 9.494 -0.5896 -0.6132 0.4443 3264TIP3 H266367 9.458 10.234 9.437 0.8486 -0.7804 1.7192 3265TIP3 OH266368 3.690 7.715 2.971 -0.1250 0.4914 -0.1390 3265TIP3 H166369 3.767 7.674 2.931 -0.5279 -1.5826 1.0368 3265TIP3 H266370 3.720 7.741 3.059 -0.3668 1.0684 -0.2280 3266TIP3 OH266371 10.764 7.792 3.894 -0.1901 -0.3362 -0.1073 3266TIP3 H166372 10.808 7.750 3.820 0.1989 0.3890 -0.2955 3266TIP3 H266373 10.678 7.751 3.898 -0.9690 0.9397 -2.1816 3267TIP3 OH266374 5.173 9.334 8.663 0.0457 0.5911 -0.5700 3267TIP3 H166375 5.214 9.341 8.750 1.0119 -0.0102 -0.9567 3267TIP3 H266376 5.216 9.402 8.611 2.0536 -1.2939 -1.5212 3268TIP3 OH266377 4.319 11.297 0.654 0.6973 -0.5129 -0.5487 3268TIP3 H166378 4.327 11.271 0.746 0.1214 -0.3326 -0.4403 3268TIP3 H266379 4.298 11.216 0.608 -2.4526 -0.1308 -0.0230 3269TIP3 OH266380 2.109 3.102 11.758 0.6839 -0.2609 0.3189 3269TIP3 H166381 2.152 3.055 11.687 -1.2676 -0.5498 -0.7335 3269TIP3 H266382 2.151 3.069 11.838 1.5911 -1.3521 -0.5785 3270TIP3 OH266383 2.575 3.524 4.195 -0.2931 0.3784 0.2403 3270TIP3 H166384 2.548 3.432 4.196 -2.8758 1.0718 0.1944 3270TIP3 H266385 2.530 3.564 4.269 -0.1170 1.8371 -0.3904 3271TIP3 OH266386 3.096 10.081 11.509 0.1030 0.4498 0.0749 3271TIP3 H166387 3.065 10.047 11.593 -0.8818 -1.2009 -0.8931 3271TIP3 H266388 3.023 10.132 11.475 -0.0450 -0.0446 -0.3759 3272TIP3 OH266389 8.899 3.285 10.042 0.2552 0.3213 0.1077 3272TIP3 H166390 8.942 3.351 10.098 -0.0510 -1.0786 2.1213 3272TIP3 H266391 8.972 3.235 10.005 0.5170 -0.9778 2.1759 3273TIP3 OH266392 6.230 3.007 12.794 -0.2588 -0.5654 -0.2437 3273TIP3 H166393 6.262 2.918 12.779 -1.5401 -1.0423 -0.3319 3273TIP3 H266394 6.135 2.998 12.793 -0.4177 0.5824 1.0637 3274TIP3 OH266395 3.299 10.266 8.041 -0.2636 -0.5583 0.4203 3274TIP3 H166396 3.356 10.341 8.025 -1.7801 0.5386 -0.1072 3274TIP3 H266397 3.247 10.291 8.117 -1.3429 -0.7119 -0.2439 3275TIP3 OH266398 7.172 4.226 2.095 0.0848 -0.2396 0.0468 3275TIP3 H166399 7.217 4.146 2.067 0.0834 -0.2309 0.0193 3275TIP3 H266400 7.167 4.280 2.016 2.1514 0.7751 0.5508 3276TIP3 OH266401 4.908 2.585 0.793 -0.5411 0.5172 0.7445 3276TIP3 H166402 4.906 2.644 0.868 0.4088 0.5873 0.7272 3276TIP3 H266403 4.997 2.593 0.759 -1.3384 1.5771 -1.2712 3277TIP3 OH266404 2.121 3.010 8.446 -0.4877 -0.3038 -0.0042 3277TIP3 H166405 2.066 3.043 8.375 -1.7462 -1.6957 0.2808 3277TIP3 H266406 2.083 2.926 8.469 -1.2943 0.8340 3.5432 3278TIP3 OH266407 7.732 6.701 12.891 0.3999 -0.1719 0.1952 3278TIP3 H166408 7.733 6.606 12.903 1.7784 -0.1669 0.2889 3278TIP3 H266409 7.705 6.736 12.976 0.8396 -0.4574 0.4577 3279TIP3 OH266410 4.928 11.571 8.518 0.4747 1.0203 0.5797 3279TIP3 H166411 4.915 11.650 8.466 0.5988 1.1668 0.7690 3279TIP3 H266412 4.960 11.603 8.603 -1.9336 0.9846 1.5876 3280TIP3 OH266413 5.327 3.818 1.443 0.4079 0.0934 -0.0640 3280TIP3 H166414 5.263 3.833 1.512 -2.3676 -0.7231 -2.2680 3280TIP3 H266415 5.343 3.723 1.444 1.4215 0.2568 0.3049 3281TIP3 OH266416 7.748 1.377 3.322 0.3499 -0.4068 -0.5651 3281TIP3 H166417 7.739 1.472 3.315 -1.5707 -0.5595 -0.7253 3281TIP3 H266418 7.835 1.364 3.360 1.3334 1.3336 -1.9975 3282TIP3 OH266419 1.295 1.879 3.547 -0.3701 0.0168 -0.1809 3282TIP3 H166420 1.264 1.888 3.637 -1.4994 0.8002 -0.6187 3282TIP3 H266421 1.326 1.966 3.524 2.2990 -0.7485 0.2450 3283TIP3 OH266422 8.740 4.152 3.559 0.1588 0.0467 -0.7306 3283TIP3 H166423 8.811 4.188 3.506 0.0923 0.1879 -0.7232 3283TIP3 H266424 8.692 4.229 3.590 1.3525 0.1219 1.1758 3284TIP3 OH266425 4.950 2.803 10.249 -0.1946 0.4041 0.0440 3284TIP3 H166426 4.958 2.899 10.249 -1.2389 0.5115 0.1540 3284TIP3 H266427 4.877 2.786 10.309 -0.5320 -0.4107 -0.5853 3285TIP3 OH266428 4.259 3.223 8.947 0.1579 -0.1898 -0.5490 3285TIP3 H166429 4.311 3.289 8.900 1.3962 1.0129 2.2911 3285TIP3 H266430 4.316 3.147 8.952 0.8569 0.3769 0.6539 3286TIP3 OH266431 7.205 0.440 2.876 -0.0785 -0.5533 -0.7056 3286TIP3 H166432 7.283 0.436 2.931 -0.0189 0.6253 -0.6698 3286TIP3 H266433 7.225 0.508 2.812 -1.2409 0.1122 -0.4006 3287TIP3 OH266434 2.459 2.689 0.875 -0.1034 -0.8161 -0.0135 3287TIP3 H166435 2.387 2.661 0.818 -0.4978 -0.3254 0.2410 3287TIP3 H266436 2.420 2.756 0.932 0.5430 -0.5791 0.1529 3288TIP3 OH266437 6.840 6.012 3.328 0.1724 0.1598 0.1464 3288TIP3 H166438 6.791 5.971 3.257 0.8384 0.4159 -0.4659 3288TIP3 H266439 6.832 6.106 3.312 0.2182 0.2215 0.4848 3289TIP3 OH266440 10.195 5.569 11.613 -0.0866 0.0974 0.4386 3289TIP3 H166441 10.165 5.521 11.691 -1.5124 -0.5131 -0.4509 3289TIP3 H266442 10.188 5.661 11.638 -0.3045 -0.0914 1.1135 3290TIP3 OH266443 7.196 2.003 1.889 0.0513 -0.0918 0.3222 3290TIP3 H166444 7.225 1.936 1.951 0.0110 -1.0659 -0.6857 3290TIP3 H266445 7.276 2.037 1.850 0.0690 0.4335 0.7980 3291TIP3 OH266446 6.857 0.135 8.057 0.0929 0.0789 0.7451 3291TIP3 H166447 6.838 0.044 8.079 0.9919 -0.4553 -0.5717 3291TIP3 H266448 6.800 0.154 7.983 -1.3586 1.1801 2.0715 3292TIP3 OH266449 1.843 7.613 10.540 0.4636 0.1650 -0.1796 3292TIP3 H166450 1.813 7.548 10.476 -0.5904 0.5130 -0.0709 3292TIP3 H266451 1.915 7.571 10.585 -0.7742 -1.3235 0.5226 3293TIP3 OH266452 6.868 5.671 10.792 0.6541 -0.4210 0.2744 3293TIP3 H166453 6.859 5.760 10.757 0.9217 -0.3856 0.2930 3293TIP3 H266454 6.838 5.614 10.722 -0.3522 -0.2786 0.5758 3294TIP3 OH266455 7.444 1.637 10.040 -0.3714 0.2300 0.1776 3294TIP3 H166456 7.410 1.559 9.995 -1.1445 0.8075 -0.2556 3294TIP3 H266457 7.402 1.710 9.996 -0.9879 0.8289 1.7105 3295TIP3 OH266458 7.241 1.523 1.914 0.2227 -0.0037 0.1679 3295TIP3 H166459 7.202 1.571 1.987 2.8323 0.5818 1.2712 3295TIP3 H266460 7.286 1.591 1.862 -1.0204 -0.5029 -1.6601 3296TIP3 OH266461 6.190 2.542 8.645 0.9513 0.1058 -0.6347 3296TIP3 H166462 6.155 2.490 8.573 -1.7056 -0.6724 1.0890 3296TIP3 H266463 6.242 2.479 8.696 1.0552 0.1348 -0.7044 3297TIP3 OH266464 0.201 2.111 4.493 0.2769 -0.4048 0.4439 3297TIP3 H166465 0.172 2.075 4.576 1.8434 1.1037 1.7264 3297TIP3 H266466 0.202 2.206 4.507 -2.2711 0.1638 -2.3063 3298TIP3 OH266467 6.855 8.415 2.061 0.1567 0.1879 0.4498 3298TIP3 H166468 6.892 8.356 2.126 -1.0215 -1.5187 -0.3698 3298TIP3 H266469 6.929 8.437 2.004 0.8899 0.6153 1.5307 3299TIP3 OH266470 1.683 9.356 0.433 0.0672 0.1006 0.5746 3299TIP3 H166471 1.691 9.349 0.338 0.4267 1.6124 0.4716 3299TIP3 H266472 1.699 9.448 0.452 -0.1051 -0.1548 2.1009 3300TIP3 OH266473 8.213 5.468 0.274 -0.0501 -0.0044 -0.0750 3300TIP3 H166474 8.127 5.429 0.287 -0.2716 1.0928 2.1684 3300TIP3 H266475 8.275 5.397 0.291 -0.4876 -0.0566 1.4667 3301TIP3 OH266476 3.483 5.184 3.867 -0.3808 -0.2740 0.5436 3301TIP3 H166477 3.395 5.178 3.904 0.1467 0.8367 2.0801 3301TIP3 H266478 3.473 5.155 3.776 -2.4388 0.3891 0.5076 3302TIP3 OH266479 2.779 0.750 0.187 0.3178 0.2369 -0.2181 3302TIP3 H166480 2.797 0.782 0.275 -0.7250 -0.1947 0.1700 3302TIP3 H266481 2.858 0.769 0.138 -0.3318 3.7699 -0.1393 3303TIP3 OH266482 0.029 7.631 2.715 -0.6327 0.5839 -0.4178 3303TIP3 H166483 -0.002 7.720 2.728 1.5614 1.2653 0.5548 3303TIP3 H266484 0.070 7.632 2.629 -0.6610 0.4960 -0.4325 3304TIP3 OH266485 6.222 8.452 12.570 0.7022 0.4874 0.6976 3304TIP3 H166486 6.307 8.486 12.598 1.7154 -1.4382 0.1722 3304TIP3 H266487 6.242 8.397 12.494 -1.1002 0.4108 0.2342 3305TIP3 OH266488 11.219 5.638 4.185 0.3615 -0.5705 -0.2988 3305TIP3 H166489 11.262 5.619 4.102 0.3393 1.1917 -0.7598 3305TIP3 H266490 11.128 5.614 4.171 -0.4694 2.8800 -2.1210 3306TIP3 OH266491 4.499 0.383 8.532 -0.0053 -0.5780 0.2098 3306TIP3 H166492 4.504 0.308 8.591 0.2296 -1.7758 -1.2655 3306TIP3 H266493 4.476 0.345 8.447 1.1849 0.8829 -0.8290 3307TIP3 OH266494 1.944 8.146 1.106 0.2972 0.2767 -0.3682 3307TIP3 H166495 1.935 8.240 1.120 1.1816 0.5007 -1.1737 3307TIP3 H266496 1.993 8.114 1.182 1.5145 0.7805 -0.9134 3308TIP3 OH266497 7.432 8.639 2.997 -0.6062 -0.3037 -0.2023 3308TIP3 H166498 7.352 8.686 2.972 -0.3009 -0.5182 -1.6823 3308TIP3 H266499 7.463 8.685 3.075 -0.8479 1.3355 -1.0262 3309TIP3 OH266500 6.362 5.862 1.555 0.4342 0.3982 -0.1339 3309TIP3 H166501 6.268 5.847 1.565 0.5989 -0.1537 0.7195 3309TIP3 H266502 6.401 5.776 1.572 1.2217 1.0563 1.5638 3310TIP3 OH266503 2.412 2.452 0.254 0.3116 -0.2115 0.3017 3310TIP3 H166504 2.354 2.383 0.286 -0.1088 -0.4821 -0.9690 3310TIP3 H266505 2.499 2.425 0.283 -0.0034 -0.6095 0.9024 3311TIP3 OH266506 0.594 1.026 9.462 -0.4748 0.1393 0.3166 3311TIP3 H166507 0.551 0.944 9.486 -1.2239 0.3041 -0.4433 3311TIP3 H266508 0.541 1.062 9.391 1.9756 -0.6646 -2.1031 3312TIP3 OH266509 10.709 2.861 12.612 -0.0682 -0.2116 -0.3971 3312TIP3 H166510 10.636 2.813 12.573 -1.2490 0.8688 0.4210 3312TIP3 H266511 10.723 2.821 12.697 -0.0605 -0.0713 -0.3310 3313TIP3 OH266512 0.188 5.658 11.319 -0.6433 0.3758 -0.2874 3313TIP3 H166513 0.269 5.608 11.329 -0.7667 0.2449 0.0476 3313TIP3 H266514 0.217 5.742 11.283 -0.2707 0.6028 0.5158 3314TIP3 OH266515 6.946 9.506 9.222 0.2206 -0.5706 0.1138 3314TIP3 H166516 6.865 9.454 9.223 -2.5781 3.3112 0.4193 3314TIP3 H266517 6.930 9.572 9.153 3.0434 0.5081 0.3865 3315TIP3 OH266518 3.912 4.444 7.669 -0.0736 0.6306 0.1674 3315TIP3 H166519 3.959 4.385 7.728 -0.8158 0.2532 0.4060 3315TIP3 H266520 3.880 4.387 7.599 -2.7796 0.2301 1.5705 3316TIP3 OH266521 3.018 2.098 8.097 0.0576 -0.1361 -0.2428 3316TIP3 H166522 3.069 2.115 8.018 -0.4812 -1.0238 -0.7956 3316TIP3 H266523 2.931 2.134 8.079 -0.8816 -2.6612 -1.1502 3317TIP3 OH266524 8.655 2.637 12.323 0.6123 0.4836 -0.0586 3317TIP3 H166525 8.606 2.656 12.243 -0.0012 -0.7349 0.0077 3317TIP3 H266526 8.591 2.597 12.382 1.5301 -0.5899 0.2531 3318TIP3 OH266527 0.959 9.509 2.259 0.0184 0.3410 0.2554 3318TIP3 H166528 0.881 9.472 2.218 0.7784 -1.1601 0.1185 3318TIP3 H266529 0.929 9.593 2.295 -0.6368 1.9436 -3.5454 3319TIP3 OH266530 6.208 8.729 11.579 0.0186 -0.1787 -0.1761 3319TIP3 H166531 6.134 8.739 11.639 -0.0356 1.0715 -0.4274 3319TIP3 H266532 6.286 8.738 11.635 0.0056 -1.3814 0.0690 3320TIP3 OH266533 2.028 3.616 10.710 -0.2274 0.0196 0.4188 3320TIP3 H166534 2.073 3.540 10.748 0.6246 1.2436 1.9594 3320TIP3 H266535 1.939 3.610 10.745 -0.0283 -0.0356 0.9390 3321TIP3 OH266536 9.232 11.773 2.984 0.0006 -0.3412 0.1512 3321TIP3 H166537 9.168 11.704 3.000 -0.3792 -0.4225 -1.4736 3321TIP3 H266538 9.226 11.831 3.060 -1.0964 -1.0366 0.6050 3322TIP3 OH266539 7.526 9.649 0.535 -0.1003 0.6889 -0.1800 3322TIP3 H166540 7.467 9.618 0.466 0.4893 1.6964 -1.1812 3322TIP3 H266541 7.470 9.663 0.610 -0.8817 0.2263 -0.6624 3323TIP3 OH266542 4.306 9.724 10.075 -0.3350 -0.0439 -0.1294 3323TIP3 H166543 4.310 9.733 9.980 2.8072 -0.7546 -0.1555 3323TIP3 H266544 4.362 9.794 10.109 -0.5731 -0.4411 1.1491 3324TIP3 OH266545 0.231 8.914 0.170 -0.0762 -0.3647 -0.4699 3324TIP3 H166546 0.268 8.960 0.246 0.1605 -0.5091 -0.4977 3324TIP3 H266547 0.160 8.971 0.140 -1.2927 -1.0915 0.8708 3325TIP3 OH266548 3.607 4.905 8.246 0.1907 0.0719 0.1827 3325TIP3 H166549 3.639 4.994 8.234 1.0892 -0.2763 -0.1187 3325TIP3 H266550 3.635 4.881 8.334 -0.2528 0.1656 0.3507 3326TIP3 OH266551 7.360 8.312 12.356 0.1909 0.1522 -0.1274 3326TIP3 H166552 7.379 8.323 12.262 0.3511 -0.5302 -0.1797 3326TIP3 H266553 7.353 8.401 12.389 -0.6373 0.4149 -0.9431 3327TIP3 OH266554 9.474 9.310 4.540 -0.6114 0.2277 -0.0184 3327TIP3 H166555 9.441 9.393 4.576 3.0371 2.2715 -0.7956 3327TIP3 H266556 9.397 9.266 4.506 -2.9575 2.5598 1.8060 3328TIP3 OH266557 2.188 1.818 3.992 -0.2878 -0.7258 0.1609 3328TIP3 H166558 2.250 1.747 3.973 0.3982 0.0914 -0.7813 3328TIP3 H266559 2.243 1.891 4.018 -0.8231 0.0537 -0.8126 3329TIP3 OH266560 1.526 9.109 0.449 -0.4674 0.3941 -0.5769 3329TIP3 H166561 1.588 9.181 0.457 0.1097 0.2119 -2.8394 3329TIP3 H266562 1.515 9.077 0.539 0.8257 1.9805 0.1957 3330TIP3 OH266563 10.523 0.178 3.649 -0.6826 -0.1074 0.3934 3330TIP3 H166564 10.569 0.094 3.656 -0.1042 0.0572 -1.0726 3330TIP3 H266565 10.592 0.244 3.659 -0.2750 0.1474 -2.9744 3331TIP3 OH266566 1.075 3.207 0.312 0.1209 0.1353 -0.5187 3331TIP3 H166567 1.034 3.284 0.353 -0.0194 -0.0990 -0.2159 3331TIP3 H266568 1.011 3.179 0.246 0.3253 0.4827 -0.8738 3332TIP3 OH266569 5.127 11.188 1.332 -0.3429 -0.3045 0.7109 3332TIP3 H166570 5.066 11.232 1.272 0.4944 1.0687 0.8145 3332TIP3 H266571 5.078 11.177 1.413 -0.7484 -0.0321 0.5058 3333TIP3 OH266572 11.803 0.651 0.863 0.0005 0.1823 1.0386 3333TIP3 H166573 11.856 0.646 0.783 0.0839 0.8646 1.0401 3333TIP3 H266574 11.715 0.672 0.831 0.5274 3.1464 1.2134 3334TIP3 OH266575 1.134 6.720 11.290 0.2796 0.3355 0.4407 3334TIP3 H166576 1.049 6.687 11.318 -0.1226 -1.0700 -2.1220 3334TIP3 H266577 1.139 6.808 11.327 -1.6115 -0.1013 1.8806 3335TIP3 OH266578 5.851 10.424 9.251 -0.4211 0.1566 -0.6452 3335TIP3 H166579 5.773 10.417 9.306 -0.6500 1.4413 -0.7704 3335TIP3 H266580 5.826 10.484 9.181 0.2126 -0.6101 -1.5394 3336TIP3 OH266581 3.506 10.735 2.974 0.1234 -0.3676 -0.4800 3336TIP3 H166582 3.505 10.830 2.986 2.4602 -0.1687 -1.5192 3336TIP3 H266583 3.595 10.709 2.994 -0.0554 -2.1296 -1.7691 3337TIP3 OH266584 11.370 4.987 4.492 0.4805 -0.2406 0.0428 3337TIP3 H166585 11.443 4.966 4.549 2.6462 -2.2750 -3.1136 3337TIP3 H266586 11.317 4.907 4.491 -0.2186 0.2103 0.1361 3338TIP3 OH266587 7.391 0.726 0.879 0.1174 -0.0607 0.4416 3338TIP3 H166588 7.310 0.676 0.886 -0.2533 0.5668 0.7189 3338TIP3 H266589 7.368 0.814 0.909 0.4349 0.6243 -1.2209 3339TIP3 OH266590 6.293 3.583 3.278 0.0930 -0.2505 -0.0872 3339TIP3 H166591 6.350 3.536 3.218 -0.4831 -1.3657 0.2028 3339TIP3 H266592 6.225 3.520 3.300 0.2611 0.1359 1.6876 3340TIP3 OH266593 3.556 5.736 0.744 -0.6016 0.2573 0.3231 3340TIP3 H166594 3.537 5.826 0.770 0.0293 0.4125 0.2515 3340TIP3 H266595 3.541 5.684 0.823 -0.0570 0.5495 0.6262 3341TIP3 OH266596 4.848 7.131 11.459 0.9248 0.0958 -0.0247 3341TIP3 H166597 4.908 7.057 11.463 0.3694 -0.3288 0.8289 3341TIP3 H266598 4.896 7.203 11.501 1.2617 0.0719 -0.3704 3342TIP3 OH266599 9.016 6.100 8.521 0.2210 0.2936 -0.1266 3342TIP3 H166600 8.926 6.130 8.531 0.4970 0.7175 1.3237 3342TIP3 H266601 9.035 6.110 8.428 -0.1193 3.4007 0.0556 3343TIP3 OH266602 7.709 5.437 2.544 0.4239 -0.3965 0.1465 3343TIP3 H166603 7.706 5.344 2.524 -5.1067 -0.8077 1.2613 3343TIP3 H266604 7.731 5.442 2.637 -0.1115 -0.6572 0.2858 3344TIP3 OH266605 8.337 10.341 10.644 -0.3512 -0.1526 -0.1201 3344TIP3 H166606 8.359 10.314 10.732 -2.3427 -0.8336 0.2268 3344TIP3 H266607 8.330 10.259 10.594 1.7549 0.2698 -1.2165 3345TIP3 OH266608 10.997 11.243 1.276 -0.0130 0.3523 -0.4093 3345TIP3 H166609 11.063 11.232 1.207 -0.4173 0.4656 -0.8155 3345TIP3 H266610 10.996 11.159 1.322 1.3361 0.7473 0.4338 3346TIP3 OH266611 4.649 0.349 12.133 0.7244 0.2857 -0.0782 3346TIP3 H166612 4.720 0.302 12.176 -0.6041 -0.9536 0.8456 3346TIP3 H266613 4.605 0.283 12.080 0.6044 1.1743 -1.1116 3347TIP3 OH266614 8.849 3.665 2.453 -0.2301 0.0070 -0.0357 3347TIP3 H166615 8.863 3.583 2.501 0.3479 -0.3015 -0.7026 3347TIP3 H266616 8.813 3.637 2.369 -1.1400 0.5321 0.1708 3348TIP3 OH266617 10.074 8.953 12.181 0.4459 -0.3498 -0.5604 3348TIP3 H166618 10.113 8.997 12.256 2.1002 -2.5452 -0.0539 3348TIP3 H266619 10.118 8.991 12.105 0.4900 0.1894 -0.2705 3349TIP3 OH266620 1.196 0.610 10.708 0.7748 0.4628 -0.1233 3349TIP3 H166621 1.167 0.701 10.715 -0.4506 0.2858 -2.0752 3349TIP3 H266622 1.117 0.561 10.686 1.6664 -0.8599 -0.5023 3350TIP3 OH266623 8.847 0.105 10.088 -0.9087 0.3180 0.3807 3350TIP3 H166624 8.830 0.013 10.070 -1.9720 0.2336 1.6490 3350TIP3 H266625 8.811 0.151 10.012 2.0343 -0.3924 -1.5783 3351TIP3 OH266626 8.793 9.515 1.366 0.5997 -0.3622 0.4981 3351TIP3 H166627 8.815 9.457 1.294 1.0539 -0.2661 0.5605 3351TIP3 H266628 8.817 9.466 1.445 2.8756 0.6565 0.5158 3352TIP3 OH266629 2.097 9.326 0.468 0.2367 -0.0018 -0.1820 3352TIP3 H166630 2.076 9.322 0.561 -3.3662 0.1320 -0.8240 3352TIP3 H266631 2.050 9.403 0.436 0.3949 -0.7091 -2.3202 3353TIP3 OH266632 9.742 4.230 -0.019 0.6436 0.2808 0.1253 3353TIP3 H166633 9.813 4.176 0.015 0.0463 -1.4269 -1.1935 3353TIP3 H266634 9.733 4.300 0.045 3.7642 0.8295 0.1235 3354TIP3 OH266635 9.915 0.198 10.813 0.0930 -0.0046 0.4470 3354TIP3 H166636 9.874 0.172 10.731 -1.3413 1.4266 0.6612 3354TIP3 H266637 9.846 0.190 10.878 0.2522 1.9433 0.9183 3355TIP3 OH266638 5.925 0.509 9.874 0.0322 -0.4396 -0.4951 3355TIP3 H166639 5.987 0.565 9.827 1.5850 0.5441 2.4196 3355TIP3 H266640 5.959 0.421 9.865 1.2561 -0.0498 0.0966 3356TIP3 OH266641 4.535 4.383 3.019 0.2065 0.0943 -0.2228 3356TIP3 H166642 4.440 4.389 3.027 -0.0518 -2.1677 -0.9253 3356TIP3 H266643 4.567 4.468 3.050 -2.0120 0.8480 0.1857 3357TIP3 OH266644 5.606 8.930 4.085 -0.2006 0.2684 -0.5648 3357TIP3 H166645 5.668 8.881 4.031 0.5476 1.5911 -0.9344 3357TIP3 H266646 5.583 8.869 4.156 -0.1291 -0.9853 -1.5767 3358TIP3 OH266647 10.364 8.832 11.093 0.0333 0.1056 -0.1114 3358TIP3 H166648 10.405 8.746 11.082 -2.5521 -1.2559 0.1075 3358TIP3 H266649 10.336 8.834 11.184 0.4912 1.4427 0.0288 3359TIP3 OH266650 4.527 5.189 0.828 0.0429 -0.2206 0.2689 3359TIP3 H166651 4.572 5.216 0.907 -1.1376 0.6408 0.6656 3359TIP3 H266652 4.587 5.212 0.757 0.8376 -0.4348 0.8578 3360TIP3 OH266653 10.942 9.548 12.441 -0.1616 1.0487 -0.1876 3360TIP3 H166654 11.032 9.516 12.440 -0.3401 0.4319 1.0633 3360TIP3 H266655 10.889 9.470 12.425 -0.4580 1.7224 -2.9311 3361TIP3 OH266656 7.957 10.024 4.408 0.4681 0.0050 0.2156 3361TIP3 H166657 7.918 10.064 4.485 2.6253 -0.8229 1.8415 3361TIP3 H266658 7.917 9.937 4.402 -1.6488 1.0055 -1.2522 3362TIP3 OH266659 0.159 10.716 8.969 -0.0468 -0.2676 -0.0655 3362TIP3 H166660 0.113 10.705 8.886 -1.2554 -0.6754 0.6446 3362TIP3 H266661 0.159 10.629 9.009 -1.2996 0.3156 1.2825 3363TIP3 OH266662 2.535 6.684 0.860 0.4580 -0.5992 0.5013 3363TIP3 H166663 2.606 6.631 0.897 0.3967 -1.3171 -0.3642 3363TIP3 H266664 2.559 6.695 0.768 1.2821 2.2775 0.9710 3364TIP3 OH266665 11.577 1.209 12.543 0.2079 0.2462 -0.3620 3364TIP3 H166666 11.519 1.133 12.545 -0.0486 0.4199 -0.9675 3364TIP3 H266667 11.555 1.254 12.461 0.2979 1.0151 0.0307 3365TIP3 OH266668 1.673 10.496 9.014 0.6861 0.3082 0.2387 3365TIP3 H166669 1.673 10.401 9.028 -0.0351 0.0432 -1.2368 3365TIP3 H266670 1.717 10.532 9.090 0.2209 -1.1538 1.2513 3366TIP3 OH266671 10.985 5.347 3.389 0.1850 0.3714 0.3288 3366TIP3 H166672 10.922 5.379 3.324 -0.3018 -1.1803 -0.0023 3366TIP3 H266673 10.931 5.324 3.465 0.3428 -0.9253 0.0626 3367TIP3 OH266674 3.677 4.019 2.144 0.5795 0.3504 -0.0028 3367TIP3 H166675 3.767 3.996 2.164 0.9169 1.3923 -0.2538 3367TIP3 H266676 3.683 4.080 2.071 -0.4160 -0.5759 -0.8914 3368TIP3 OH266677 4.742 10.343 12.243 -0.9229 0.6152 -0.1172 3368TIP3 H166678 4.669 10.399 12.271 -1.1418 0.3429 -0.1366 3368TIP3 H266679 4.703 10.256 12.236 -0.6111 0.4835 -0.2030 3369TIP3 OH266680 3.392 5.841 11.293 -0.3591 -0.5527 0.3910 3369TIP3 H166681 3.386 5.906 11.363 0.0180 1.2753 -1.1806 3369TIP3 H266682 3.485 5.817 11.289 -0.6422 -1.9806 1.5981 3370TIP3 OH266683 10.612 2.901 1.997 0.1708 0.5251 0.2448 3370TIP3 H166684 10.681 2.954 2.037 -0.3635 0.3512 1.4450 3370TIP3 H266685 10.538 2.961 1.988 0.0848 0.3965 0.0850 3371TIP3 OH266686 2.424 3.450 1.683 0.0124 -0.1561 0.5801 3371TIP3 H166687 2.400 3.508 1.755 1.6776 0.4896 0.6485 3371TIP3 H266688 2.500 3.492 1.643 0.2496 -1.4708 -0.3993 3372TIP3 OH266689 4.203 4.148 12.069 -0.0965 0.0570 0.0207 3372TIP3 H166690 4.187 4.059 12.101 -1.4246 0.4321 0.4943 3372TIP3 H266691 4.115 4.186 12.062 0.4171 1.1186 -0.7948 3373TIP3 OH266692 9.892 8.887 1.328 -0.2141 0.2066 0.0288 3373TIP3 H166693 9.818 8.941 1.301 0.4131 1.1542 0.1891 3373TIP3 H266694 9.969 8.942 1.314 0.7388 -1.5556 -2.3627 3374TIP3 OH266695 5.214 9.685 0.796 0.6217 0.3254 0.3339 3374TIP3 H166696 5.211 9.606 0.849 1.2732 0.0844 0.0186 3374TIP3 H266697 5.128 9.726 0.809 1.1352 0.8622 2.4678 3375TIP3 OH266698 3.101 8.036 11.174 -0.6591 -0.4019 -0.3265 3375TIP3 H166699 3.179 7.982 11.178 0.1420 0.7969 1.1450 3375TIP3 H266700 3.097 8.080 11.259 0.0735 3.6177 -2.1081 3376TIP3 OH266701 7.186 9.002 11.988 0.1211 -0.1617 0.5439 3376TIP3 H166702 7.216 8.971 11.903 0.8373 -0.4434 0.8863 3376TIP3 H266703 7.207 8.931 12.048 -1.4982 -0.4807 0.7716 3377TIP3 OH266704 9.817 10.851 2.184 0.5420 0.3288 -0.4395 3377TIP3 H166705 9.734 10.812 2.157 0.9019 0.9726 -2.7006 3377TIP3 H266706 9.824 10.931 2.131 1.8526 1.1513 0.9010 3378TIP3 OH266707 0.089 5.557 11.054 -0.2033 -0.6003 -0.1449 3378TIP3 H166708 0.127 5.643 11.073 -0.0462 0.0481 -2.8913 3378TIP3 H266709 0.101 5.507 11.134 2.9634 0.8184 0.4290 3379TIP3 OH266710 8.647 9.009 1.845 0.2528 -0.2510 -0.3980 3379TIP3 H166711 8.582 9.080 1.845 -0.0794 -0.5476 -0.9071 3379TIP3 H266712 8.660 8.990 1.752 -0.0414 -1.1988 -0.2532 3380TIP3 OH266713 0.686 4.001 8.723 -0.0916 -0.1731 0.3952 3380TIP3 H166714 0.610 3.977 8.776 -0.7134 -1.4257 -1.0046 3380TIP3 H266715 0.695 3.931 8.660 -0.1441 1.8409 -1.9998 3381TIP3 OH266716 1.784 2.403 11.253 -0.0466 0.2432 -1.0477 3381TIP3 H166717 1.791 2.378 11.161 -0.1118 -0.9234 -0.7489 3381TIP3 H266718 1.717 2.345 11.289 1.4083 -0.7454 0.1975 3382TIP3 OH266719 5.553 10.005 12.126 -0.1524 -0.7227 -0.2990 3382TIP3 H166720 5.611 9.950 12.073 -2.0535 -1.2366 -1.9973 3382TIP3 H266721 5.519 10.070 12.064 -0.0494 0.6699 1.0581 3383TIP3 OH266722 10.412 9.749 10.916 -0.5078 0.1475 0.1500 3383TIP3 H166723 10.393 9.688 10.844 -0.4132 -0.1237 0.3527 3383TIP3 H266724 10.476 9.703 10.970 0.8581 1.1113 -0.5906 3384TIP3 OH266725 5.660 4.965 10.448 -0.4353 0.8340 0.2988 3384TIP3 H166726 5.750 4.934 10.452 -1.1116 -1.1730 0.7725 3384TIP3 H266727 5.629 4.938 10.362 0.0870 3.6847 -0.9094 3385TIP3 OH266728 11.224 1.193 0.182 0.1384 -0.3570 -0.1397 3385TIP3 H166729 11.205 1.135 0.256 -0.0425 -0.9151 -0.6109 3385TIP3 H266730 11.156 1.260 0.186 -0.0811 -0.5834 -0.0026 3386TIP3 OH266731 3.566 6.243 3.341 0.0496 0.1067 0.0254 3386TIP3 H166732 3.580 6.252 3.247 0.1023 -0.7846 -0.0628 3386TIP3 H266733 3.621 6.311 3.380 1.5826 -0.7720 -0.5069 3387TIP3 OH266734 5.802 9.209 11.759 0.5444 -0.5125 0.0949 3387TIP3 H166735 5.759 9.162 11.830 -0.3531 0.2429 0.0655 3387TIP3 H266736 5.733 9.225 11.695 0.9903 0.2355 -0.2144 3388TIP3 OH266737 10.465 10.153 2.185 0.1075 0.3890 -0.1946 3388TIP3 H166738 10.441 10.062 2.169 2.1975 -0.9351 3.1715 3388TIP3 H266739 10.560 10.155 2.178 0.2507 1.8837 1.3345 3389TIP3 OH266740 7.093 11.691 4.907 0.5822 -0.2542 0.1508 3389TIP3 H166741 7.068 11.600 4.891 0.1897 0.1195 -1.5457 3389TIP3 H266742 7.011 11.734 4.932 0.5829 -0.1624 -0.0063 3390TIP3 OH266743 3.113 1.800 11.516 0.0515 0.1316 -0.1644 3390TIP3 H166744 3.075 1.872 11.565 -0.2038 -0.6635 0.8489 3390TIP3 H266745 3.057 1.791 11.439 0.0229 0.9408 -0.2400 3391TIP3 OH266746 10.257 8.109 3.861 -0.1209 -0.0362 0.1426 3391TIP3 H166747 10.272 8.040 3.795 -1.2800 -1.5101 1.3383 3391TIP3 H266748 10.234 8.061 3.940 -0.7935 1.7542 1.0802 3392TIP3 OH266749 0.498 9.370 9.784 -0.7829 -0.5913 -0.0718 3392TIP3 H166750 0.404 9.365 9.802 -0.5758 -0.0215 1.3871 3392TIP3 H266751 0.517 9.296 9.727 -1.9003 -1.4511 0.6456 3393TIP3 OH266752 10.498 4.020 10.456 0.3464 -0.2286 0.2676 3393TIP3 H166753 10.410 4.049 10.478 0.7820 2.0182 -0.6791 3393TIP3 H266754 10.486 3.959 10.383 -0.3279 3.6682 -3.2289 3394TIP3 OH266755 9.762 0.100 3.428 -0.2338 0.2117 -0.2250 3394TIP3 H166756 9.834 0.052 3.387 0.6308 0.8105 0.5463 3394TIP3 H266757 9.703 0.121 3.356 0.2221 -0.5232 -0.8314 3395TIP3 OH266758 10.445 3.847 9.921 -0.0749 0.3907 -0.4795 3395TIP3 H166759 10.520 3.885 9.875 0.8953 -1.7788 -0.8330 3395TIP3 H266760 10.460 3.869 10.013 0.8630 0.2515 -0.5818 3396TIP3 OH266761 8.940 5.553 0.937 0.8244 -0.1360 0.1883 3396TIP3 H166762 8.918 5.646 0.929 0.5484 -0.2334 -0.2549 3396TIP3 H266763 9.020 5.551 0.990 0.0337 0.2604 1.4265 3397TIP3 OH266764 10.652 8.383 12.736 -0.4526 -0.2424 0.3353 3397TIP3 H166765 10.679 8.389 12.828 0.1959 1.5352 0.0551 3397TIP3 H266766 10.733 8.398 12.686 -0.3976 -2.9637 -0.6085 3398TIP3 OH266767 4.472 11.740 11.556 0.1554 0.4312 -0.6677 3398TIP3 H166768 4.519 11.659 11.574 -1.7208 -0.5169 0.2314 3398TIP3 H266769 4.532 11.790 11.501 2.6034 -0.2653 1.1532 3399TIP3 OH266770 7.822 7.472 2.191 -0.0717 0.1022 -0.3338 3399TIP3 H166771 7.734 7.507 2.177 0.3158 1.3562 0.2377 3399TIP3 H266772 7.808 7.395 2.247 -1.0557 -1.5661 -2.7012 3400TIP3 OH266773 3.516 9.015 11.463 -0.1391 -0.2469 0.0356 3400TIP3 H166774 3.454 9.005 11.534 0.9151 -0.8609 0.9015 3400TIP3 H266775 3.503 9.104 11.431 -0.4969 0.1001 1.1298 3401TIP3 OH266776 1.392 1.394 3.979 0.5460 -0.5854 -0.3750 3401TIP3 H166777 1.308 1.357 4.003 0.8023 -0.1495 1.3046 3401TIP3 H266778 1.372 1.483 3.949 0.4352 -0.3587 0.3619 3402TIP3 OH266779 4.578 9.052 0.412 0.1133 -0.5624 0.3024 3402TIP3 H166780 4.615 8.964 0.419 0.7777 -0.3466 -0.3790 3402TIP3 H266781 4.488 9.042 0.442 -0.0035 -1.6056 -0.3443 3403TIP3 OH266782 5.301 11.596 1.748 -0.2450 -0.1321 0.3185 3403TIP3 H166783 5.317 11.505 1.726 -1.7516 -0.5126 0.6793 3403TIP3 H266784 5.357 11.612 1.824 -0.0819 -0.8004 0.3456 3404TIP3 OH266785 4.302 1.617 12.765 0.5628 -0.5138 -0.1640 3404TIP3 H166786 4.318 1.609 12.859 -0.6041 0.5144 0.1582 3404TIP3 H266787 4.229 1.557 12.748 -0.5734 0.7578 0.0190 3405TIP3 OH266788 2.369 8.492 4.027 0.5499 0.4286 -0.1916 3405TIP3 H166789 2.370 8.588 4.029 1.2786 0.4864 -2.0140 3405TIP3 H266790 2.291 8.469 3.976 0.9227 0.0802 -0.6107 3406TIP3 OH266791 4.350 8.044 11.891 0.3452 0.0336 0.2295 3406TIP3 H166792 4.427 8.001 11.929 -1.0296 -3.0778 -0.2568 3406TIP3 H266793 4.294 8.063 11.966 0.4417 -0.1119 0.3387 3407TIP3 OH266794 3.068 10.560 11.622 0.9783 -0.1960 -1.0324 3407TIP3 H166795 3.150 10.526 11.658 0.0468 -2.9770 -1.2931 3407TIP3 H266796 3.081 10.560 11.527 1.1558 0.8272 -1.0246 3408TIP3 OH266797 0.774 5.168 9.099 -0.2326 -0.4420 0.1468 3408TIP3 H166798 0.690 5.177 9.054 0.6705 0.5299 -1.4113 3408TIP3 H266799 0.754 5.190 9.190 -1.5365 0.5289 -0.3343 3409TIP3 OH266800 2.497 10.087 1.520 0.4514 0.1358 -0.0925 3409TIP3 H166801 2.478 10.112 1.430 0.5773 0.4336 -0.0390 3409TIP3 H266802 2.589 10.109 1.533 0.7413 -0.9731 -0.2387 3410TIP3 OH266803 3.411 11.271 4.110 -0.7372 0.0472 1.1181 3410TIP3 H166804 3.496 11.255 4.151 -0.6356 -0.3730 0.7502 3410TIP3 H266805 3.353 11.296 4.183 -0.3114 0.2968 1.3740 3411TIP3 OH266806 4.109 5.437 13.026 -0.2686 -0.1240 -0.3756 3411TIP3 H166807 4.196 5.468 12.999 0.1448 -1.2564 -0.4004 3411TIP3 H266808 4.076 5.388 12.951 -2.0717 2.3824 -1.3693 3412TIP3 OH266809 2.199 10.321 3.983 -0.5367 -0.2825 -0.0668 3412TIP3 H166810 2.164 10.371 4.057 -0.7897 -0.1863 -0.2506 3412TIP3 H266811 2.155 10.358 3.907 -0.4602 -0.5501 -0.2395 3413TIP3 OH266812 7.904 1.057 8.758 0.2377 -0.0042 0.1198 3413TIP3 H166813 7.821 1.022 8.791 0.3675 -0.5784 -0.1541 3413TIP3 H266814 7.951 1.084 8.836 -0.0441 -0.0358 0.3035 3414TIP3 OH266815 11.281 3.831 0.932 -0.0595 -0.1180 -0.1865 3414TIP3 H166816 11.248 3.852 0.845 1.5152 -2.5438 -1.4709 3414TIP3 H266817 11.205 3.797 0.979 -0.7335 0.3250 -0.9328 3415TIP3 OH266818 0.934 3.322 3.713 -0.1634 -0.1162 0.0391 3415TIP3 H166819 0.983 3.345 3.792 -0.2282 -0.4875 0.1856 3415TIP3 H266820 0.973 3.239 3.684 -0.2661 -0.0775 -0.2145 3416TIP3 OH266821 2.534 9.496 2.261 0.6148 0.2942 0.4023 3416TIP3 H166822 2.563 9.482 2.351 -0.8401 1.1010 1.0261 3416TIP3 H266823 2.441 9.474 2.261 0.7092 -0.2348 -1.0518 3417TIP3 OH266824 0.835 9.907 2.596 -0.3425 0.2929 0.0198 3417TIP3 H166825 0.785 9.974 2.642 -1.8880 0.6791 -2.0691 3417TIP3 H266826 0.768 9.848 2.561 0.8321 -0.6956 -0.6336 3418TIP3 OH266827 9.833 1.372 9.229 -0.4323 0.1676 0.6734 3418TIP3 H166828 9.845 1.312 9.302 -0.6238 -4.1643 -2.4762 3418TIP3 H266829 9.745 1.354 9.197 0.8251 -0.8432 -2.6275 3419TIP3 OH266830 6.872 4.162 0.835 -0.1576 0.0236 -0.1755 3419TIP3 H166831 6.858 4.255 0.853 1.9735 0.3580 0.0464 3419TIP3 H266832 6.906 4.127 0.918 -1.4770 -1.1139 -0.0821 3420TIP3 OH266833 7.371 0.983 5.000 -0.5774 0.4265 0.0323 3420TIP3 H166834 7.459 1.015 4.982 -1.0827 0.6254 -2.5625 3420TIP3 H266835 7.381 0.889 5.011 0.0675 0.5799 0.8573 3421TIP3 OH266836 8.323 10.251 1.521 -0.0169 -0.1239 -0.1429 3421TIP3 H166837 8.347 10.162 1.495 0.0841 -0.1056 -0.1137 3421TIP3 H266838 8.233 10.244 1.551 0.5439 -0.5658 1.5625 3422TIP3 OH266839 8.397 1.247 3.467 -0.8575 -0.0452 0.4089 3422TIP3 H166840 8.329 1.195 3.510 -1.4647 -0.3802 -0.8965 3422TIP3 H266841 8.467 1.254 3.532 -2.1405 0.3473 1.8152 3423TIP3 OH266842 3.129 7.475 1.964 0.6551 0.5196 0.1825 3423TIP3 H166843 3.145 7.418 2.039 -1.4616 1.5123 1.4753 3423TIP3 H266844 3.169 7.559 1.988 0.7344 0.5931 -0.1908 3424TIP3 OH266845 9.217 4.645 0.860 -0.3927 -0.1625 0.0716 3424TIP3 H166846 9.154 4.711 0.831 -0.7284 -0.2734 0.5440 3424TIP3 H266847 9.286 4.696 0.903 1.1584 0.2207 -2.6093 3425TIP3 OH266848 8.913 2.782 11.654 0.0090 0.6048 0.0900 3425TIP3 H166849 8.879 2.817 11.572 0.7991 0.2913 -0.3853 3425TIP3 H266850 8.941 2.859 11.704 0.8247 0.7182 -0.5313 3426TIP3 OH266851 11.779 4.726 11.726 -0.3556 -0.4630 -0.0167 3426TIP3 H166852 11.805 4.639 11.755 -0.0185 0.1785 1.7311 3426TIP3 H266853 11.687 4.733 11.751 0.4672 0.8695 3.0958 3427TIP3 OH266854 9.311 3.064 0.787 0.1968 -0.3634 0.5864 3427TIP3 H166855 9.220 3.042 0.772 0.7328 -1.1427 -2.0452 3427TIP3 H266856 9.331 3.129 0.720 1.8224 -0.9709 0.4356 3428TIP3 OH266857 8.928 0.833 10.165 0.0295 -0.3106 0.5990 3428TIP3 H166858 8.885 0.918 10.172 -1.1300 -0.8322 0.0865 3428TIP3 H266859 8.871 0.773 10.213 0.1339 -1.0402 -0.1670 3429TIP3 OH266860 10.589 6.385 11.371 0.2641 0.7185 -0.0420 3429TIP3 H166861 10.621 6.474 11.385 -1.1001 1.0622 1.1971 3429TIP3 H266862 10.586 6.375 11.276 3.7146 0.7090 -0.2735 3430TIP3 OH266863 4.439 0.892 1.807 -0.4935 -0.0207 -0.1388 3430TIP3 H166864 4.430 0.805 1.768 -0.0094 -0.2930 0.3401 3430TIP3 H266865 4.432 0.877 1.901 1.4036 0.1903 0.0760 3431TIP3 OH266866 3.034 7.493 12.970 -0.1666 -0.3658 -0.2102 3431TIP3 H166867 3.049 7.480 13.064 0.4030 -0.0228 -0.2477 3431TIP3 H266868 2.963 7.433 12.949 -1.4773 0.7698 0.7893 3432TIP3 OH266869 9.798 2.113 9.691 -0.0959 0.1281 -0.2815 3432TIP3 H166870 9.762 2.201 9.694 2.2608 1.1000 2.1086 3432TIP3 H266871 9.887 2.121 9.725 0.4911 -3.0534 -0.7417 3433TIP3 OH266872 7.841 7.495 9.064 -0.3934 -0.1262 -0.5755 3433TIP3 H166873 7.928 7.533 9.071 -0.7947 0.6002 0.6544 3433TIP3 H266874 7.856 7.401 9.071 0.1571 0.0651 1.3045 3434TIP3 OH266875 5.104 10.750 0.740 0.3953 0.4274 -0.5594 3434TIP3 H166876 5.126 10.823 0.798 -0.4978 2.2246 -2.3480 3434TIP3 H266877 5.022 10.777 0.697 -0.3073 -1.9140 -0.8491 3435TIP3 OH266878 3.979 6.561 10.620 -0.5969 0.2793 0.1277 3435TIP3 H166879 4.003 6.535 10.531 -0.9917 0.8576 -0.1554 3435TIP3 H266880 3.884 6.575 10.616 -0.6503 0.1072 0.6951 3436TIP3 OH266881 1.237 4.255 10.658 0.3570 -0.5637 -0.2098 3436TIP3 H166882 1.245 4.253 10.753 -2.0653 -2.7693 0.0718 3436TIP3 H266883 1.176 4.326 10.640 0.3782 -0.5090 -0.0634 3437TIP3 OH266884 5.105 10.963 1.665 -0.1997 -0.3069 0.1299 3437TIP3 H166885 5.099 10.883 1.612 -0.0799 -0.5495 0.4716 3437TIP3 H266886 5.050 10.944 1.742 0.2293 -0.2593 0.4546 3438TIP3 OH266887 8.696 1.334 2.148 0.0394 0.3582 0.2348 3438TIP3 H166888 8.722 1.258 2.097 0.2622 -0.9085 2.1241 3438TIP3 H266889 8.719 1.409 2.094 -2.4617 -0.8599 -2.8263 3439TIP3 OH266890 10.107 6.806 0.147 0.2326 -0.2137 -0.2127 3439TIP3 H166891 10.131 6.893 0.116 -0.9600 -0.5009 -2.1020 3439TIP3 H266892 10.191 6.762 0.162 0.9187 0.3132 -2.1401 3440TIP3 OH266893 9.556 2.770 1.216 0.5167 0.4860 -0.4210 3440TIP3 H166894 9.648 2.744 1.214 0.4627 0.1582 0.6776 3440TIP3 H266895 9.545 2.811 1.302 -0.4592 0.1193 -0.3590 3441TIP3 OH266896 8.691 10.275 2.594 -0.3587 -0.2385 -0.1085 3441TIP3 H166897 8.725 10.295 2.681 -0.6693 1.5809 -0.3584 3441TIP3 H266898 8.765 10.234 2.548 0.0003 -0.6358 0.8048 3442TIP3 OH266899 11.820 2.726 11.570 0.9341 -0.4329 -0.3159 3442TIP3 H166900 11.879 2.798 11.548 1.6297 -0.8051 0.2799 3442TIP3 H266901 11.873 2.647 11.558 0.3563 -0.8131 -0.4030 3443TIP3 OH266902 11.139 10.733 1.611 -0.6703 -0.5008 0.0602 3443TIP3 H166903 11.178 10.797 1.669 -0.5576 0.8025 -1.4029 3443TIP3 H266904 11.058 10.707 1.655 0.0160 -0.4875 1.3666 3444TIP3 OH266905 4.788 7.623 3.354 0.3070 -0.3037 0.0495 3444TIP3 H166906 4.846 7.587 3.287 -1.3771 -0.6430 -1.2935 3444TIP3 H266907 4.844 7.633 3.431 1.9380 -1.3802 -0.9281 3445TIP3 OH266908 3.104 7.646 11.378 0.0144 0.2794 0.5050 3445TIP3 H166909 3.030 7.650 11.318 1.2386 -0.1398 -1.1088 3445TIP3 H266910 3.085 7.712 11.444 -1.5435 0.5337 -0.1596 3446TIP3 OH266911 1.301 10.393 12.324 -0.1269 0.6599 0.5389 3446TIP3 H166912 1.396 10.388 12.317 -0.1442 0.9146 0.0857 3446TIP3 H266913 1.280 10.485 12.309 -0.5068 0.4635 -0.1789 3447TIP3 OH266914 10.617 4.679 10.477 -0.1134 -0.0223 -0.6614 3447TIP3 H166915 10.642 4.747 10.540 0.4064 -0.3047 -0.5577 3447TIP3 H266916 10.686 4.613 10.484 -0.6838 -0.6327 -0.6595 3448TIP3 OH266917 6.467 10.724 11.303 -0.2506 -0.4140 -0.3939 3448TIP3 H166918 6.488 10.676 11.383 0.8920 1.8725 0.7739 3448TIP3 H266919 6.371 10.721 11.297 -0.5855 1.3161 2.4304 3449TIP3 OH266920 4.423 9.465 1.255 0.3266 -0.7250 -0.0484 3449TIP3 H166921 4.333 9.456 1.224 0.0311 -0.2046 0.6365 3449TIP3 H266922 4.447 9.378 1.285 0.9004 -1.4702 -2.4114 3450TIP3 OH266923 3.211 9.266 12.004 -0.3159 -0.5253 0.1117 3450TIP3 H166924 3.219 9.211 11.927 -1.1114 -0.7723 0.1972 3450TIP3 H266925 3.255 9.217 12.074 1.2993 0.1567 -0.3906 3451TIP3 OH266926 7.767 6.321 1.832 0.1775 -0.1709 0.1669 3451TIP3 H166927 7.845 6.266 1.823 0.0659 -0.3213 0.1056 3451TIP3 H266928 7.772 6.382 1.757 0.1320 -0.3107 0.0496 3452TIP3 OH266929 8.183 11.830 11.184 -0.1052 -0.2285 -0.3622 3452TIP3 H166930 8.156 11.797 11.099 0.6284 -1.9886 0.0492 3452TIP3 H266931 8.143 11.769 11.247 -0.5251 0.9606 0.5711 3453TIP3 OH266932 1.033 7.378 10.559 -0.4466 0.6507 -0.5194 3453TIP3 H166933 0.967 7.447 10.549 1.3764 2.2887 -1.9384 3453TIP3 H266934 1.070 7.394 10.646 -1.2895 0.2573 -0.0711 3454TIP3 OH266935 11.729 6.247 3.559 0.1973 -0.1109 0.3285 3454TIP3 H166936 11.727 6.245 3.654 1.8852 3.3177 0.5740 3454TIP3 H266937 11.778 6.326 3.537 0.3903 -1.0643 -3.4160 3455TIP3 OH266938 9.821 8.633 12.670 -0.0356 -0.1277 -0.0613 3455TIP3 H166939 9.851 8.685 12.744 -0.7327 -1.7168 1.3916 3455TIP3 H266940 9.761 8.692 12.623 -2.4610 -0.1626 2.6951 3456TIP3 OH266941 11.260 0.623 12.052 0.0564 -0.7142 0.3515 3456TIP3 H166942 11.308 0.568 11.990 -0.9801 -0.6745 -0.5091 3456TIP3 H266943 11.235 0.563 12.123 1.8426 -0.6141 1.1033 3457TIP3 OH266944 11.290 3.827 4.133 0.7519 0.1655 0.1543 3457TIP3 H166945 11.327 3.779 4.207 -0.7459 1.0181 1.5273 3457TIP3 H266946 11.341 3.907 4.127 0.5956 0.2931 0.5434 3458TIP3 OH266947 11.235 0.993 4.349 0.2622 -0.2589 0.2371 3458TIP3 H166948 11.141 0.974 4.353 0.0892 0.6990 1.2346 3458TIP3 H266949 11.239 1.086 4.328 0.9101 0.2549 2.3787 3459TIP3 OH266950 9.786 3.040 3.931 0.5330 -0.0575 0.5182 3459TIP3 H166951 9.743 2.993 3.859 2.8493 -0.5201 -0.6625 3459TIP3 H266952 9.727 3.113 3.950 -0.8398 -0.7326 -0.8687 3460TIP3 OH266953 9.922 6.129 4.173 -0.1584 0.1538 1.4419 3460TIP3 H166954 9.970 6.189 4.230 -2.0612 1.7319 1.5288 3460TIP3 H266955 9.839 6.175 4.156 -0.3778 -1.0523 -1.1557 3461TIP3 OH266956 4.144 3.887 2.731 -0.6772 0.1336 -0.0878 3461TIP3 H166957 4.193 3.811 2.761 0.3443 1.6730 2.4426 3461TIP3 H266958 4.206 3.959 2.736 -2.3245 1.6036 0.1624 3462TIP3 OH266959 11.272 2.561 3.545 0.1752 0.3436 0.3344 3462TIP3 H166960 11.349 2.506 3.561 -3.2021 -4.3877 2.8304 3462TIP3 H266961 11.278 2.631 3.609 2.4154 0.2385 0.3135 3463TIP3 OH266962 9.828 11.352 10.058 -0.4233 0.2084 0.2979 3463TIP3 H166963 9.756 11.289 10.052 -0.3493 0.0081 1.3208 3463TIP3 H266964 9.877 11.340 9.977 -0.7347 -0.6586 0.2275 3464TIP3 OH266965 0.214 2.122 2.562 -0.2657 0.3654 0.1281 3464TIP3 H166966 0.267 2.070 2.501 0.7343 -0.3238 1.5360 3464TIP3 H266967 0.200 2.064 2.637 -2.0936 0.9344 0.2818 3465TIP3 OH266968 11.592 0.815 3.497 -0.0730 0.1717 -0.1297 3465TIP3 H166969 11.583 0.840 3.405 -0.7368 -0.9737 -0.3918 3465TIP3 H266970 11.563 0.724 3.500 1.5278 -0.3335 0.9360 3466TIP3 OH266971 8.538 11.128 11.194 -0.6277 0.4005 -0.1046 3466TIP3 H166972 8.548 11.216 11.156 -0.4617 -0.6854 -2.7810 3466TIP3 H266973 8.445 11.107 11.182 -0.6353 0.1200 0.3975 3467TIP3 OH266974 4.452 6.910 4.823 0.2416 0.2743 -0.1709 3467TIP3 H166975 4.501 6.841 4.779 -0.7655 0.3786 -1.5403 3467TIP3 H266976 4.468 6.988 4.770 -0.8257 0.4566 -0.2538 3468TIP3 OH266977 3.049 11.221 12.273 -0.1296 -0.2980 -0.3517 3468TIP3 H166978 3.037 11.309 12.236 -0.0293 0.7957 2.0131 3468TIP3 H266979 3.088 11.170 12.203 2.6655 2.3770 -0.9513 3469TIP3 OH266980 2.027 5.498 10.964 0.1756 0.4970 0.1279 3469TIP3 H166981 2.104 5.534 11.007 -0.7309 2.6031 0.0953 3469TIP3 H266982 2.056 5.477 10.876 1.6670 -2.4623 1.1922 3470TIP3 OH266983 1.276 5.136 2.144 -0.0862 -0.7093 -0.0191 3470TIP3 H166984 1.341 5.148 2.076 -0.9294 2.7466 -0.4093 3470TIP3 H266985 1.194 5.120 2.097 -0.1149 -1.6825 0.3394 3471TIP3 OH266986 7.403 8.783 12.379 -0.0545 0.4637 0.2208 3471TIP3 H166987 7.331 8.765 12.439 0.4836 -1.1681 0.4328 3471TIP3 H266988 7.478 8.737 12.417 0.2918 -0.7128 -1.7468 3472TIP3 OH266989 4.154 7.858 0.662 0.0819 0.1851 0.0090 3472TIP3 H166990 4.064 7.879 0.686 0.2896 -0.3551 1.3637 3472TIP3 H266991 4.207 7.925 0.704 0.2153 2.1244 -2.9755 3473TIP3 OH266992 0.714 5.107 9.991 0.0878 -0.6147 -0.4234 3473TIP3 H166993 0.783 5.041 9.994 0.0067 -0.6553 0.8030 3473TIP3 H266994 0.655 5.085 10.062 0.0462 0.7541 0.0074 3474TIP3 OH266995 8.928 0.433 0.481 -0.2011 0.3458 -0.6163 3474TIP3 H166996 9.004 0.398 0.434 -0.5588 1.9103 -2.4735 3474TIP3 H266997 8.928 0.526 0.460 -1.5445 0.7453 0.9492 3475TIP3 OH266998 1.259 9.170 0.533 0.1839 -0.7289 0.1726 3475TIP3 H166999 1.328 9.115 0.495 -0.6799 -1.5734 -0.2141 3475TIP3 H267000 1.220 9.214 0.458 -1.6352 -2.5205 -0.0018 3476TIP3 OH267001 3.710 2.169 3.578 0.7414 -0.5553 0.0062 3476TIP3 H167002 3.788 2.167 3.634 -0.7032 -0.8553 2.1423 3476TIP3 H267003 3.726 2.101 3.513 1.6625 -1.6011 1.2632 3477TIP3 OH267004 7.589 6.782 1.482 0.0046 0.5049 0.4045 3477TIP3 H167005 7.518 6.820 1.431 -0.1602 -0.4838 -0.1093 3477TIP3 H267006 7.667 6.796 1.428 0.0250 0.5726 0.4514 3478TIP3 OH267007 5.588 6.639 12.014 -0.0398 -0.2906 -0.1531 3478TIP3 H167008 5.605 6.719 11.965 0.4767 -0.8539 -0.9038 3478TIP3 H267009 5.524 6.665 12.081 -0.5540 0.5484 -0.9508 3479TIP3 OH267010 7.909 4.513 4.302 0.5088 -0.1854 0.2091 3479TIP3 H167011 7.890 4.421 4.284 -1.8160 0.1430 0.6271 3479TIP3 H267012 7.855 4.561 4.239 0.9455 0.9021 0.6363 3480TIP3 OH267013 0.212 11.199 11.086 0.3416 -0.4635 0.9526 3480TIP3 H167014 0.182 11.153 11.164 -0.9414 1.8857 1.9406 3480TIP3 H267015 0.258 11.276 11.120 -1.8541 1.6180 -0.5087 3481TIP3 OH267016 6.715 8.865 2.143 -0.7714 -0.2483 0.0375 3481TIP3 H167017 6.703 8.774 2.169 0.6567 -0.3417 0.4718 3481TIP3 H267018 6.631 8.906 2.162 -1.1886 -1.3038 0.5828 3482TIP3 OH267019 6.824 1.745 8.594 0.0343 0.4325 -0.0846 3482TIP3 H167020 6.759 1.816 8.591 -0.4029 0.0093 -1.0376 3482TIP3 H267021 6.845 1.728 8.502 0.6715 -0.1923 0.1672 3483TIP3 OH267022 9.710 0.706 8.965 0.0644 0.2192 0.4911 3483TIP3 H167023 9.671 0.792 8.950 2.4214 1.4127 0.6152 3483TIP3 H267024 9.721 0.670 8.877 1.5786 1.3089 0.1865 3484TIP3 OH267025 11.502 10.470 1.203 0.4471 -0.2802 -0.2598 3484TIP3 H167026 11.542 10.383 1.209 1.0916 -0.1707 -2.2553 3484TIP3 H267027 11.504 10.491 1.110 -2.3027 0.6849 -0.1833 3485TIP3 OH267028 6.864 4.566 3.316 -0.0065 -0.2602 -0.5200 3485TIP3 H167029 6.951 4.577 3.354 0.5041 -1.2356 -1.3786 3485TIP3 H267030 6.872 4.603 3.228 0.3561 -2.8009 -1.6289 3486TIP3 OH267031 3.591 10.608 11.084 -0.0251 0.2375 0.0484 3486TIP3 H167032 3.584 10.515 11.107 1.3602 -0.5508 -2.3590 3486TIP3 H267033 3.581 10.654 11.168 0.9030 -2.1413 1.5837 3487TIP3 OH267034 8.539 5.483 0.492 -0.3380 0.0193 -0.2261 3487TIP3 H167035 8.573 5.428 0.563 -0.0674 0.3446 -0.1031 3487TIP3 H267036 8.598 5.558 0.490 -1.8348 1.2891 0.9153 3488TIP3 OH267037 6.296 0.738 10.683 -0.2354 -0.4447 -0.1784 3488TIP3 H167038 6.216 0.748 10.631 -0.0665 0.9663 -0.2111 3488TIP3 H267039 6.278 0.785 10.764 0.5149 -0.1909 -0.1451 3489TIP3 OH267040 10.676 5.499 9.687 -0.4023 0.1525 -0.2278 3489TIP3 H167041 10.693 5.578 9.739 -1.3776 0.7636 -0.7905 3489TIP3 H267042 10.761 5.456 9.679 -0.2926 -0.2664 2.3170 3490TIP3 OH267043 11.794 4.529 1.444 0.6216 -0.4059 -0.0254 3490TIP3 H167044 11.839 4.613 1.450 -0.3065 0.1266 -0.4080 3490TIP3 H267045 11.813 4.487 1.528 -0.8685 1.1985 1.1895 3491TIP3 OH267046 11.804 8.464 12.267 -0.5201 0.6492 0.4808 3491TIP3 H167047 11.882 8.496 12.312 -1.2978 1.1351 1.5229 3491TIP3 H267048 11.774 8.538 12.214 -2.9618 2.2566 3.7400 3492TIP3 OH267049 5.545 7.481 1.734 0.4359 -0.0455 -0.1218 3492TIP3 H167050 5.477 7.546 1.715 1.0072 0.4204 -0.6009 3492TIP3 H267051 5.622 7.533 1.758 0.5622 -0.5704 0.6717 3493TIP3 OH267052 3.414 10.288 10.869 0.1004 -0.1836 -0.0746 3493TIP3 H167053 3.350 10.218 10.855 0.3552 -0.1769 -1.3598 3493TIP3 H267054 3.430 10.324 10.782 -1.0761 2.4459 0.7006 3494TIP3 OH267055 4.803 5.459 9.051 -0.1308 -0.1568 0.4177 3494TIP3 H167056 4.752 5.485 9.128 -0.6267 -0.1082 0.0773 3494TIP3 H267057 4.790 5.531 8.989 1.4885 0.5490 0.8270 3495TIP3 OH267058 2.115 6.366 0.919 -0.4411 0.5236 0.4248 3495TIP3 H167059 2.130 6.281 0.961 -0.7491 0.3583 0.1965 3495TIP3 H267060 2.168 6.427 0.971 -0.4230 0.2372 0.7484 3496TIP3 OH267061 10.300 9.022 1.349 -0.0963 -0.0532 0.0316 3496TIP3 H167062 10.357 9.040 1.273 0.8275 -1.3061 0.3872 3496TIP3 H267063 10.317 8.930 1.369 -0.6688 0.1472 1.4908 3497TIP3 OH267064 6.350 5.061 0.383 0.0964 0.2584 0.5254 3497TIP3 H167065 6.353 5.155 0.367 -0.1724 0.0114 -1.1722 3497TIP3 H267066 6.286 5.028 0.320 1.9117 -1.3534 -0.5653 3498TIP3 OH267067 10.969 5.999 1.779 -0.0700 -0.5165 -0.0416 3498TIP3 H167068 10.979 6.073 1.839 1.4198 -0.7157 -0.0003 3498TIP3 H267069 11.022 6.023 1.703 -0.2854 -1.1672 -0.4014 3499TIP3 OH267070 0.827 10.054 3.675 0.7566 -0.0236 -0.8006 3499TIP3 H167071 0.755 10.117 3.667 -1.1778 -2.0581 -0.5264 3499TIP3 H267072 0.848 10.054 3.769 0.5146 -0.0145 -0.7446 3500TIP3 OH267073 11.140 8.857 13.023 -0.4457 0.4585 -0.0944 3500TIP3 H167074 11.163 8.901 12.942 0.8839 -0.3177 -0.1773 3500TIP3 H267075 11.218 8.806 13.045 -1.5890 -1.1533 0.4393 3501TIP3 OH267076 3.990 9.713 2.813 -0.0298 -0.3046 -0.1928 3501TIP3 H167077 4.079 9.680 2.801 0.1360 -0.0960 0.4248 3501TIP3 H267078 3.998 9.807 2.802 -0.0986 -0.2446 0.2488 3502TIP3 OH267079 1.700 9.359 10.055 -0.3521 0.2761 0.3790 3502TIP3 H167080 1.683 9.386 10.145 -2.7233 -3.7520 1.3647 3502TIP3 H267081 1.782 9.310 10.059 -0.9072 -0.6560 0.5727 3503TIP3 OH267082 3.351 9.838 8.571 -0.7851 1.1013 -0.0836 3503TIP3 H167083 3.258 9.861 8.565 -1.0357 0.7578 1.8926 3503TIP3 H267084 3.365 9.817 8.663 1.1871 0.7856 -0.4083 3504TIP3 OH267085 3.592 11.753 9.527 0.2302 -1.1270 -0.1541 3504TIP3 H167086 3.556 11.766 9.440 -1.2039 0.7427 0.6509 3504TIP3 H267087 3.542 11.681 9.564 -3.2751 1.6826 1.1031 3505TIP3 OH267088 1.439 11.020 11.508 -0.1937 0.0666 -0.0097 3505TIP3 H167089 1.457 11.089 11.572 1.5230 -2.8841 3.0579 3505TIP3 H267090 1.519 11.013 11.457 -0.0303 -0.1781 0.2737 3506TIP3 OH267091 11.015 0.116 3.380 -0.2337 -0.3545 -0.8552 3506TIP3 H167092 11.029 0.176 3.454 2.1768 0.5604 -1.9433 3506TIP3 H267093 10.962 0.167 3.318 0.2436 -0.0156 -0.9915 3507TIP3 OH267094 9.127 8.548 3.308 0.2927 0.2020 0.0070 3507TIP3 H167095 9.057 8.606 3.278 0.9017 0.3405 -1.2506 3507TIP3 H267096 9.106 8.463 3.269 -0.8768 -0.6214 2.2597 3508TIP3 OH267097 5.502 11.393 2.331 -0.0258 -0.7853 -0.5015 3508TIP3 H167098 5.525 11.303 2.305 -0.2514 -0.1624 -3.0921 3508TIP3 H267099 5.413 11.386 2.366 0.1941 -1.6445 -0.0681 3509TIP3 OH267100 0.276 9.604 4.317 -0.1840 -0.0098 -0.1483 3509TIP3 H167101 0.228 9.588 4.236 -1.6099 0.1061 0.6442 3509TIP3 H267102 0.244 9.537 4.378 0.3823 0.3100 0.5175 3510TIP3 OH267103 1.128 6.900 2.737 -0.2137 0.0524 0.1284 3510TIP3 H167104 1.032 6.901 2.734 -0.2416 -1.4510 -0.7291 3510TIP3 H267105 1.149 6.914 2.829 -1.2048 1.5437 0.1601 3511TIP3 OH267106 0.805 8.692 2.335 -0.1067 -0.7258 0.1756 3511TIP3 H167107 0.732 8.724 2.388 -1.5134 -4.9448 1.1120 3511TIP3 H267108 0.884 8.719 2.383 -1.1545 0.1996 1.4413 3512TIP3 OH267109 11.333 2.977 9.703 0.0281 0.0230 0.1942 3512TIP3 H167110 11.324 2.924 9.783 -0.6622 -1.2891 -0.7246 3512TIP3 H267111 11.293 3.061 9.726 1.3740 0.2733 1.7661 3513TIP3 OH267112 4.572 10.943 0.980 0.0110 -0.2916 0.7926 3513TIP3 H167113 4.650 10.907 0.939 0.1775 0.5174 0.3862 3513TIP3 H267114 4.604 11.012 1.038 -0.5073 1.3778 -0.8197 3514TIP3 OH267115 6.660 5.720 1.200 0.2057 -0.4208 -0.3896 3514TIP3 H167116 6.580 5.687 1.241 0.6650 -2.4624 -0.9931 3514TIP3 H267117 6.664 5.812 1.226 -1.3727 -0.7193 1.1525 3515TIP3 OH267118 9.706 10.433 10.173 0.5148 -0.1891 0.1571 3515TIP3 H167119 9.731 10.447 10.264 -2.0417 -0.8308 1.0446 3515TIP3 H267120 9.619 10.474 10.165 0.6493 -0.1989 -1.9802 3516TIP3 OH267121 2.424 4.681 3.552 0.2028 -0.3722 -0.5156 3516TIP3 H167122 2.389 4.769 3.562 -0.9230 -0.9578 1.0778 3516TIP3 H267123 2.386 4.650 3.469 -2.5371 -0.6841 0.7532 3517TIP3 OH267124 4.949 11.638 8.798 -0.2440 0.0856 -0.1554 3517TIP3 H167125 4.997 11.558 8.820 0.4736 0.6467 0.3547 3517TIP3 H267126 4.881 11.645 8.865 0.1271 0.2608 0.2064 3518TIP3 OH267127 9.515 3.560 9.736 0.1176 0.0078 0.3444 3518TIP3 H167128 9.444 3.517 9.689 -0.2211 -1.6555 2.2465 3518TIP3 H267129 9.585 3.495 9.739 1.1821 1.0954 -0.2237 3519TIP3 OH267130 1.725 1.662 0.486 0.0569 0.0301 0.4243 3519TIP3 H167131 1.758 1.738 0.437 -1.9722 -0.7605 -2.3855 3519TIP3 H267132 1.668 1.700 0.552 -0.3945 1.0157 -0.4970 3520TIP3 OH267133 11.445 0.410 12.265 0.0174 -0.1250 0.3969 3520TIP3 H167134 11.405 0.336 12.219 1.7221 -0.1858 -1.1277 3520TIP3 H267135 11.484 0.371 12.343 0.2284 -0.7100 0.0076 3521TIP3 OH267136 9.911 4.085 12.422 0.3079 0.3283 0.5412 3521TIP3 H167137 9.912 4.063 12.515 2.9240 0.2574 0.5783 3521TIP3 H267138 9.938 4.177 12.419 1.8368 -0.1048 -0.1598 3522TIP3 OH267139 3.614 8.321 1.122 -0.0081 0.8476 -0.4336 3522TIP3 H167140 3.596 8.415 1.112 -0.5185 0.7523 -0.4085 3522TIP3 H267141 3.704 8.311 1.091 -0.2782 1.1802 -1.3641 3523TIP3 OH267142 4.872 6.651 4.728 0.3733 -0.4127 0.1695 3523TIP3 H167143 4.959 6.647 4.766 0.3285 -1.6890 0.1865 3523TIP3 H267144 4.832 6.566 4.748 -0.6320 -0.1051 -0.4013 3524TIP3 OH267145 6.704 8.240 10.811 -0.3819 0.4312 -0.6460 3524TIP3 H167146 6.704 8.312 10.874 1.0239 -0.1627 0.0864 3524TIP3 H267147 6.614 8.207 10.810 -1.0026 2.0514 -0.8528 3525TIP3 OH267148 1.145 4.014 2.310 0.1186 0.5164 -0.8470 3525TIP3 H167149 1.114 3.928 2.338 0.8456 0.5145 0.0193 3525TIP3 H267150 1.102 4.075 2.370 0.9412 0.5943 -0.3128 3526TIP3 OH267151 0.415 5.785 10.351 -0.0039 -0.0301 -0.5254 3526TIP3 H167152 0.485 5.835 10.393 0.5653 -1.9961 1.0301 3526TIP3 H267153 0.356 5.852 10.316 0.8250 1.7244 1.2054 3527TIP3 OH267154 6.374 6.028 10.296 0.1508 -0.3756 -0.3622 3527TIP3 H167155 6.318 5.952 10.281 1.4765 -1.2045 -1.2230 3527TIP3 H267156 6.452 6.012 10.243 1.9842 -0.0414 2.0885 3528TIP3 OH267157 1.325 4.370 3.781 0.1497 0.2794 -0.2668 3528TIP3 H167158 1.295 4.317 3.707 0.2797 1.3733 -1.1463 3528TIP3 H267159 1.342 4.307 3.851 -0.8536 -0.6976 -0.8692 3529TIP3 OH267160 9.620 5.211 9.670 0.0593 0.7225 -0.3410 3529TIP3 H167161 9.544 5.238 9.619 -0.1089 1.0956 0.1025 3529TIP3 H267162 9.660 5.141 9.618 -0.7097 0.3686 -0.4669 3530TIP3 OH267163 0.468 8.607 5.326 0.3170 0.1033 0.0068 3530TIP3 H167164 0.425 8.583 5.409 -1.1936 0.2825 -0.6818 3530TIP3 H267165 0.434 8.543 5.263 -0.7588 1.6252 -1.0435 3531TIP3 OH267166 7.646 4.897 1.890 -0.3106 -0.5144 0.2558 3531TIP3 H167167 7.604 4.901 1.804 0.3311 2.3341 -0.0344 3531TIP3 H267168 7.576 4.871 1.950 -0.9935 -1.6085 -0.9572 3532TIP3 OH267169 2.944 7.491 10.404 -0.1857 -0.4037 -0.1334 3532TIP3 H167170 2.868 7.550 10.408 -0.7249 -1.1563 1.1604 3532TIP3 H267171 2.985 7.512 10.320 -0.1614 2.0520 0.3979 3533TIP3 OH267172 7.660 2.873 9.696 -0.0544 0.1866 0.5048 3533TIP3 H167173 7.595 2.810 9.664 -0.3661 0.9600 -0.4762 3533TIP3 H267174 7.713 2.825 9.759 -0.5409 -0.9318 0.0790 3534TIP3 OH267175 4.684 9.857 4.376 0.4008 0.5622 0.1002 3534TIP3 H167176 4.756 9.795 4.366 -0.3581 -0.4344 0.6657 3534TIP3 H267177 4.638 9.827 4.454 -1.6649 0.1222 -1.2208 3535TIP3 OH267178 0.777 10.378 3.582 -0.0883 -0.0722 0.5439 3535TIP3 H167179 0.751 10.450 3.638 0.5511 -0.5229 1.4352 3535TIP3 H267180 0.701 10.319 3.583 -1.1208 1.1192 -1.1830 3536TIP3 OH267181 5.128 3.107 1.617 0.5513 -0.7418 0.1304 3536TIP3 H167182 5.086 3.122 1.533 0.2674 0.2734 0.4428 3536TIP3 H267183 5.210 3.155 1.613 1.1700 -1.7786 -0.0480 3537TIP3 OH267184 6.155 8.434 10.399 0.2948 -0.4989 0.2452 3537TIP3 H167185 6.173 8.527 10.381 -1.4264 0.2323 1.8510 3537TIP3 H267186 6.068 8.419 10.362 0.4336 -1.3993 0.2613 3538TIP3 OH267187 10.711 5.363 10.722 0.2475 0.0379 -0.3985 3538TIP3 H167188 10.788 5.370 10.778 0.7953 -0.4266 -1.0761 3538TIP3 H267189 10.725 5.282 10.672 -0.9144 -0.3109 -0.1805 3539TIP3 OH267190 1.856 1.760 12.040 0.2272 -0.0014 0.0116 3539TIP3 H167191 1.817 1.832 12.090 2.5891 1.6636 -0.3759 3539TIP3 H267192 1.854 1.790 11.949 1.8221 -0.0815 -0.0809 3540TIP3 OH267193 3.227 10.769 9.536 0.3047 0.5144 0.0298 3540TIP3 H167194 3.220 10.674 9.526 0.0841 0.6231 -0.9045 3540TIP3 H267195 3.163 10.805 9.474 1.1851 1.2887 -0.4573 3541TIP3 OH267196 10.492 5.024 3.222 0.7003 -0.4004 -0.3453 3541TIP3 H167197 10.413 4.975 3.200 -0.2311 1.4055 -1.2870 3541TIP3 H267198 10.485 5.041 3.316 -0.1076 -0.1378 -0.4477 3542TIP3 OH267199 8.597 5.849 12.397 0.1289 -0.4554 0.1255 3542TIP3 H167200 8.514 5.810 12.426 0.1848 -0.0705 0.8235 3542TIP3 H267201 8.600 5.934 12.441 0.2365 0.1420 -1.0015 3543TIP3 OH267202 5.212 8.783 3.672 -0.5642 0.0910 0.3835 3543TIP3 H167203 5.222 8.837 3.750 0.3091 -0.1948 0.4879 3543TIP3 H267204 5.198 8.845 3.601 -3.1706 0.2855 0.9874 3544TIP3 OH267205 11.116 4.141 3.533 -0.0540 0.1513 0.4832 3544TIP3 H167206 11.191 4.192 3.505 0.5043 -0.8143 0.1755 3544TIP3 H267207 11.107 4.160 3.627 0.7359 0.0686 0.5777 3545TIP3 OH267208 0.613 2.550 12.380 0.0163 -0.2859 -0.1299 3545TIP3 H167209 0.642 2.460 12.392 -1.1008 -0.4911 1.3018 3545TIP3 H267210 0.671 2.601 12.436 0.8824 -0.0253 -1.2112 3546TIP3 OH267211 8.089 4.021 10.420 -0.0144 -0.0026 -0.4120 3546TIP3 H167212 8.041 4.026 10.503 -0.0959 0.4619 -0.4866 3546TIP3 H267213 8.079 4.108 10.381 5.3784 2.1257 2.0040 3547TIP3 OH267214 7.374 9.060 3.232 -0.5451 0.5398 -0.4874 3547TIP3 H167215 7.332 9.064 3.146 3.3965 -0.7389 -2.7796 3547TIP3 H267216 7.406 9.149 3.247 -1.0445 0.7126 -0.4247 3548TIP3 OH267217 6.606 9.226 2.395 0.3113 0.4088 0.2139 3548TIP3 H167218 6.623 9.132 2.399 -1.7882 -0.1017 -1.3915 3548TIP3 H267219 6.616 9.256 2.486 0.9654 -1.3457 0.7579 3549TIP3 OH267220 4.354 10.416 0.882 0.3268 0.8101 0.1307 3549TIP3 H167221 4.378 10.405 0.975 0.0354 -0.1962 0.0939 3549TIP3 H267222 4.398 10.344 0.838 -0.7865 0.3791 -0.2966 3550TIP3 OH267223 8.767 1.820 8.979 -0.2924 0.3842 0.0240 3550TIP3 H167224 8.846 1.791 9.026 0.0040 0.2050 -0.5802 3550TIP3 H267225 8.788 1.807 8.887 -1.1927 -0.0709 -0.1210 3551TIP3 OH267226 3.988 4.293 1.997 -0.2924 0.1171 -0.4842 3551TIP3 H167227 4.018 4.352 1.928 -0.2248 -1.3175 -1.7264 3551TIP3 H267228 3.909 4.335 2.031 -0.1226 1.0307 -1.1733 3552TIP3 OH267229 6.963 1.550 3.621 -0.4094 -0.9430 0.0401 3552TIP3 H167230 6.957 1.643 3.602 1.0920 -1.4180 -3.6199 3552TIP3 H267231 7.025 1.544 3.694 -2.1622 0.9028 1.8010 3553TIP3 OH267232 4.027 9.202 10.491 0.4361 -0.4684 -0.2630 3553TIP3 H167233 3.962 9.152 10.442 -2.6635 1.7117 1.2700 3553TIP3 H267234 4.064 9.262 10.426 -0.9232 -0.0889 -0.7143 3554TIP3 OH267235 3.841 0.546 3.752 -0.0851 -0.6319 -0.2700 3554TIP3 H167236 3.933 0.554 3.726 0.3527 -1.7224 0.8417 3554TIP3 H267237 3.843 0.489 3.829 -1.6268 -0.0258 0.2433 3555TIP3 OH267238 11.479 6.703 4.954 0.0760 0.2771 -0.0894 3555TIP3 H167239 11.434 6.721 4.872 0.3487 -1.3631 -0.6392 3555TIP3 H267240 11.552 6.764 4.956 -0.1468 0.5761 -0.8841 3556TIP3 OH267241 7.683 2.657 11.382 -0.2498 -0.2484 -0.3458 3556TIP3 H167242 7.598 2.698 11.399 0.1679 0.9902 -1.1118 3556TIP3 H267243 7.726 2.716 11.320 1.2522 -0.7567 0.1746 3557TIP3 OH267244 8.524 1.678 12.355 0.1664 -0.2467 0.0019 3557TIP3 H167245 8.594 1.732 12.318 0.1656 -0.1946 0.0769 3557TIP3 H267246 8.517 1.707 12.446 1.2450 -1.4526 0.5025 3558TIP3 OH267247 10.197 1.908 2.504 0.1778 -0.0552 0.6247 3558TIP3 H167248 10.181 1.980 2.443 0.5602 0.9858 1.7175 3558TIP3 H267249 10.289 1.885 2.491 -0.4322 -1.7657 -1.1600 3559TIP3 OH267250 6.271 1.450 4.354 0.2824 -0.2419 0.1837 3559TIP3 H167251 6.271 1.399 4.434 0.5015 0.9905 1.0006 3559TIP3 H267252 6.361 1.481 4.346 0.1842 -0.0922 -0.3647 3560TIP3 OH267253 4.625 4.637 1.123 0.3720 0.2312 -0.3411 3560TIP3 H167254 4.701 4.608 1.072 0.3542 -0.6177 0.0987 3560TIP3 H267255 4.550 4.600 1.076 0.2766 0.5027 -0.3999 3561TIP3 OH267256 2.697 7.718 1.761 -0.2026 0.5806 0.4214 3561TIP3 H167257 2.638 7.726 1.835 -0.9596 1.8761 -0.2743 3561TIP3 H267258 2.678 7.632 1.723 -1.2453 0.7472 0.5432 3562TIP3 OH267259 8.262 4.517 2.934 0.2204 -0.3802 -0.3584 3562TIP3 H167260 8.251 4.452 2.864 -1.2672 -0.6447 0.0919 3562TIP3 H267261 8.222 4.596 2.899 2.3290 0.4695 -1.0437 3563TIP3 OH267262 1.774 11.215 4.002 -0.1294 -0.0987 -0.1070 3563TIP3 H167263 1.833 11.154 4.047 0.0157 0.6063 0.6795 3563TIP3 H267264 1.701 11.227 4.063 -0.1086 0.5793 -0.2063 3564TIP3 OH267265 1.209 4.870 11.206 0.4993 0.0326 0.4388 3564TIP3 H167266 1.274 4.864 11.276 0.0419 -0.4064 0.8383 3564TIP3 H267267 1.164 4.953 11.223 0.6827 0.1372 0.4091 3565TIP3 OH267268 5.964 8.106 3.180 0.1474 -0.2365 -0.2690 3565TIP3 H167269 5.970 8.119 3.085 -2.7570 1.4435 -0.3264 3565TIP3 H267270 5.900 8.036 3.190 -0.8171 0.7347 0.4556 3566TIP3 OH267271 6.777 9.787 2.553 0.5833 0.1596 0.1541 3566TIP3 H167272 6.774 9.881 2.537 0.3016 0.0844 -0.2478 3566TIP3 H267273 6.710 9.750 2.495 -0.4525 -0.1211 1.4761 3567TIP3 OH267274 4.666 8.739 10.378 -0.0901 -0.0759 -0.1081 3567TIP3 H167275 4.622 8.697 10.304 2.1690 1.6403 -2.6164 3567TIP3 H267276 4.618 8.822 10.390 -0.0714 -0.0719 -0.0589 3568TIP3 OH267277 7.572 0.978 4.137 -0.8779 -0.1481 0.2690 3568TIP3 H167278 7.531 0.893 4.157 -0.0950 -0.0951 2.2359 3568TIP3 H267279 7.501 1.041 4.146 -1.0008 -0.3677 0.8804 3569TIP3 OH267280 5.327 8.598 10.894 -0.0615 -0.3057 -0.1541 3569TIP3 H167281 5.322 8.663 10.824 -0.6375 -1.7325 -1.4885 3569TIP3 H267282 5.357 8.647 10.970 0.1080 1.3919 -1.2698 3570TIP3 OH267283 9.508 0.722 2.823 0.0573 0.3016 -0.3817 3570TIP3 H167284 9.419 0.700 2.852 0.9619 -1.6077 1.1901 3570TIP3 H267285 9.562 0.651 2.858 2.4449 2.2999 0.2185 3571TIP3 OH267286 0.179 0.381 2.122 -0.7176 -0.3837 -0.3834 3571TIP3 H167287 0.091 0.395 2.085 -0.8207 -0.0868 -0.0337 3571TIP3 H267288 0.210 0.470 2.140 -0.5653 -0.5191 0.0040 3572TIP3 OH267289 6.954 9.058 9.631 0.3292 0.0201 0.8403 3572TIP3 H167290 6.963 9.148 9.661 -1.3013 0.8516 -0.9796 3572TIP3 H267291 7.041 9.020 9.643 1.0798 1.8540 1.5628 3573TIP3 OH267292 1.970 11.567 0.974 0.1784 -0.1490 0.5042 3573TIP3 H167293 1.986 11.661 0.975 3.6065 -0.5903 1.3670 3573TIP3 H267294 1.929 11.548 1.059 -1.4107 0.6304 -0.0636 3574TIP3 OH267295 6.146 1.729 12.176 0.6377 0.6804 -0.4071 3574TIP3 H167296 6.101 1.680 12.245 0.5329 1.1724 -0.1193 3574TIP3 H267297 6.076 1.774 12.129 0.8458 2.0035 0.4744 3575TIP3 OH267298 10.274 6.269 4.578 -0.4119 0.2268 0.6948 3575TIP3 H167299 10.333 6.340 4.555 -0.7488 0.0120 -0.9073 3575TIP3 H267300 10.322 6.218 4.643 0.9809 0.3044 -0.2380 3576TIP3 OH267301 8.236 8.151 12.974 -0.0022 0.0796 -0.0534 3576TIP3 H167302 8.291 8.076 12.994 1.9204 1.8162 1.6938 3576TIP3 H267303 8.185 8.166 13.053 0.8955 1.5540 0.2995 3577TIP3 OH267304 7.660 1.002 0.925 -0.2674 0.2969 0.8021 3577TIP3 H167305 7.689 0.953 1.002 -1.9941 -2.0592 0.0686 3577TIP3 H267306 7.727 0.985 0.859 0.1927 0.6736 1.1651 3578TIP3 OH267307 7.703 2.860 1.934 0.4035 -0.1266 -0.0688 3578TIP3 H167308 7.674 2.849 1.843 2.3670 0.5443 -0.8437 3578TIP3 H267309 7.686 2.952 1.953 1.1597 0.0566 -0.2335 3579TIP3 OH267310 2.312 3.984 1.427 0.3447 -0.2019 -0.0502 3579TIP3 H167311 2.400 4.006 1.398 0.5581 1.7395 1.7587 3579TIP3 H267312 2.258 3.986 1.348 1.9750 -2.1152 -1.2933 3580TIP3 OH267313 7.417 6.003 3.265 0.2675 -0.2072 0.9378 3580TIP3 H167314 7.471 6.074 3.299 0.2133 0.5286 -0.4509 3580TIP3 H267315 7.479 5.943 3.224 0.0451 1.1431 -1.5672 3581TIP3 OH267316 4.695 10.617 0.737 -0.1136 -0.2988 0.8252 3581TIP3 H167317 4.702 10.574 0.822 -0.9939 0.2890 1.2149 3581TIP3 H267318 4.706 10.710 0.756 1.1723 -0.2708 0.0762 3582TIP3 OH267319 0.247 10.081 2.547 -0.4435 -0.3764 0.2117 3582TIP3 H167320 0.307 10.154 2.565 -1.1011 -0.0710 1.2844 3582TIP3 H267321 0.303 10.011 2.514 1.0269 -1.1228 3.8355 3583TIP3 OH267322 6.303 10.671 1.447 -0.7498 0.0081 0.0506 3583TIP3 H167323 6.225 10.623 1.474 -0.2421 -0.2402 1.1320 3583TIP3 H267324 6.369 10.650 1.514 -0.1866 1.3362 -0.0500 3584TIP3 OH267325 9.735 11.087 10.278 0.7457 -0.3664 0.9529 3584TIP3 H167326 9.826 11.059 10.285 1.2243 1.2136 1.5864 3584TIP3 H267327 9.740 11.180 10.258 -0.7121 -1.0471 -3.9198 3585TIP3 OH267328 0.031 11.027 3.556 0.2374 0.1170 0.3422 3585TIP3 H167329 0.013 11.074 3.475 -1.5764 2.6534 2.0531 3585TIP3 H267330 -0.014 10.943 3.546 -1.0862 0.9220 -0.7966 3586TIP3 OH267331 11.493 5.504 1.705 0.5898 -0.0010 -0.4834 3586TIP3 H167332 11.486 5.585 1.756 -1.2288 -0.3786 -0.0780 3586TIP3 H267333 11.452 5.524 1.621 2.0381 0.0952 -1.2023 3587TIP3 OH267334 8.078 2.125 8.836 0.0890 -0.0984 -0.0465 3587TIP3 H167335 8.051 2.038 8.863 -0.1485 -0.0009 0.0390 3587TIP3 H267336 8.132 2.157 8.909 -0.4683 0.1260 0.2767 3588TIP3 OH267337 10.171 11.283 3.089 -0.2561 0.1461 -0.0300 3588TIP3 H167338 10.111 11.270 3.163 -0.9067 -1.2434 -0.7530 3588TIP3 H267339 10.180 11.195 3.051 0.2120 0.7980 -1.4768 3589TIP3 OH267340 11.054 1.045 8.602 0.1982 0.0575 0.0499 3589TIP3 H167341 10.997 1.119 8.580 2.5732 1.3659 -2.3565 3589TIP3 H267342 11.003 0.968 8.580 -1.2933 1.0803 -0.2364 3590TIP3 OH267343 3.273 6.706 9.646 -0.1231 0.6662 0.1653 3590TIP3 H167344 3.216 6.629 9.638 -0.3441 0.9858 -2.0440 3590TIP3 H267345 3.351 6.684 9.596 0.8513 1.0244 1.4692 3591TIP3 OH267346 0.544 10.121 11.106 0.1302 -0.4787 0.9190 3591TIP3 H167347 0.513 10.089 11.021 0.4344 0.9331 0.2431 3591TIP3 H267348 0.465 10.137 11.156 -0.1309 -0.0409 0.3884 3592TIP3 OH267349 10.677 9.428 3.867 0.4356 -0.2009 -0.3759 3592TIP3 H167350 10.663 9.405 3.775 0.7375 3.6561 -1.5509 3592TIP3 H267351 10.590 9.455 3.898 0.8096 1.0339 -0.3723 3593TIP3 OH267352 4.051 6.135 3.321 0.4284 -0.0479 0.2488 3593TIP3 H167353 4.013 6.212 3.364 -0.2613 0.6234 -1.5084 3593TIP3 H267354 4.122 6.170 3.267 0.9607 -0.8256 0.4297 3594TIP3 OH267355 0.513 1.630 12.054 0.4717 0.3491 0.1953 3594TIP3 H167356 0.448 1.560 12.059 1.4275 -0.5600 0.4848 3594TIP3 H267357 0.529 1.641 11.960 0.5680 -0.0687 0.1606 3595TIP3 OH267358 1.118 1.042 2.362 -0.1273 0.7959 -0.4169 3595TIP3 H167359 1.174 1.120 2.369 1.3989 -0.2172 -0.7477 3595TIP3 H267360 1.139 1.006 2.276 0.8737 -1.1592 0.5645 3596TIP3 OH267361 9.479 9.665 3.031 -0.3280 0.5659 -0.1769 3596TIP3 H167362 9.503 9.734 2.969 0.7970 -0.7728 -1.3154 3596TIP3 H267363 9.393 9.690 3.064 -0.4182 1.9302 -1.3733 3597TIP3 OH267364 4.198 3.553 2.838 0.2034 -0.3626 -0.3555 3597TIP3 H167365 4.234 3.465 2.851 2.2670 0.5471 0.4278 3597TIP3 H267366 4.115 3.552 2.887 1.7742 -0.9208 2.4977 3598TIP3 OH267367 6.199 11.900 9.922 1.0490 0.1529 0.2981 3598TIP3 H167368 6.229 11.961 9.855 0.0320 -0.9508 -1.2306 3598TIP3 H267369 6.242 11.817 9.900 -0.5187 -0.6190 0.0230 3599TIP3 OH267370 2.945 9.782 9.925 -0.0961 -0.1272 0.2755 3599TIP3 H167371 2.947 9.823 10.012 -0.1924 -0.8428 0.6218 3599TIP3 H267372 3.006 9.834 9.873 0.8801 -0.4127 1.1012 3600TIP3 OH267373 0.340 10.388 0.575 -0.1385 -0.3990 0.1892 3600TIP3 H167374 0.281 10.437 0.518 2.9727 1.9410 -1.3577 3600TIP3 H267375 0.309 10.406 0.664 -1.4781 1.0733 -0.5329 3601TIP3 OH267376 8.166 2.572 2.002 -0.1918 0.0430 0.2156 3601TIP3 H167377 8.115 2.620 1.936 -0.4570 0.4259 0.6909 3601TIP3 H267378 8.166 2.630 2.079 0.1568 -0.3759 0.5344 3602TIP3 OH267379 9.701 7.271 8.857 0.3820 -0.3453 0.1504 3602TIP3 H167380 9.717 7.348 8.803 1.0885 -0.0246 0.8043 3602TIP3 H267381 9.611 7.281 8.888 0.6102 0.4371 0.5828 3603TIP3 OH267382 3.589 4.125 10.173 0.5606 -0.2506 -0.1009 3603TIP3 H167383 3.676 4.085 10.185 -0.0372 -1.5734 -0.0009 3603TIP3 H267384 3.529 4.050 10.172 -0.9815 0.7454 3.3690 3604TIP3 OH267385 11.067 10.045 11.992 -0.2682 0.4087 -0.4056 3604TIP3 H167386 11.051 9.979 11.924 -1.6176 0.5734 -0.2771 3604TIP3 H267387 11.017 10.013 12.068 0.3346 0.7890 0.1593 3605TIP3 OH267388 7.278 7.298 9.504 -0.3327 0.3184 -0.0069 3605TIP3 H167389 7.332 7.371 9.472 0.4017 -1.0229 -2.0316 3605TIP3 H267390 7.195 7.339 9.530 0.4662 2.0007 0.0000 3606TIP3 OH267391 8.658 6.970 1.521 -0.2746 -0.3369 0.1815 3606TIP3 H167392 8.645 7.015 1.604 1.5506 1.8813 -0.6381 3606TIP3 H267393 8.745 6.931 1.529 0.5764 1.1671 -1.1590 3607TIP3 OH267394 7.483 11.817 2.366 -0.3873 -0.0802 -0.0283 3607TIP3 H167395 7.556 11.868 2.331 0.5023 -0.3224 1.4011 3607TIP3 H267396 7.464 11.753 2.297 -0.1613 0.8396 -0.9803 3608TIP3 OH267397 4.359 6.759 0.742 0.9385 0.0552 0.0420 3608TIP3 H167398 4.294 6.689 0.744 0.6177 0.3721 1.2787 3608TIP3 H267399 4.436 6.722 0.784 0.9515 0.2548 0.1973 3609TIP3 OH267400 8.306 5.222 12.384 -0.0694 0.0952 0.3536 3609TIP3 H167401 8.367 5.292 12.361 0.2851 -0.2766 0.1286 3609TIP3 H267402 8.248 5.216 12.308 0.2448 -0.2175 0.1337 3610TIP3 OH267403 6.639 10.379 12.557 -0.3659 0.4148 0.2544 3610TIP3 H167404 6.727 10.374 12.594 0.1022 2.0131 -0.5699 3610TIP3 H267405 6.595 10.446 12.609 -0.5415 0.8085 -0.3890 3611TIP3 OH267406 6.987 4.895 9.719 -0.3052 -0.0662 -0.4784 3611TIP3 H167407 7.062 4.899 9.778 -1.9583 -1.1716 1.8751 3611TIP3 H267408 7.020 4.925 9.635 2.1486 1.9011 1.0549 3612TIP3 OH267409 0.595 10.910 11.595 -0.1288 -0.4056 0.3206 3612TIP3 H167410 0.506 10.890 11.567 -0.5732 0.2974 1.1892 3612TIP3 H267411 0.645 10.917 11.513 -1.3240 1.3073 -0.3167 3613TIP3 OH267412 7.934 6.730 1.413 -0.7210 0.3945 -0.0622 3613TIP3 H167413 7.902 6.793 1.349 -0.0985 1.4220 0.6113 3613TIP3 H267414 7.985 6.782 1.475 1.1567 -0.9987 -0.3646 3614TIP3 OH267415 10.191 7.875 2.894 -0.1206 0.1853 0.6211 3614TIP3 H167416 10.248 7.916 2.960 -1.5249 -0.5417 2.3791 3614TIP3 H267417 10.132 7.819 2.945 -0.6085 -1.2279 -1.3726 3615TIP3 OH267418 7.616 8.188 11.040 0.3054 -0.4496 0.1889 3615TIP3 H167419 7.621 8.148 11.127 -1.5297 -0.2522 0.4198 3615TIP3 H267420 7.631 8.115 10.980 -0.1821 -0.9403 0.6441 3616TIP3 OH267421 7.162 6.932 1.837 0.3281 0.2017 -0.1726 3616TIP3 H167422 7.180 7.011 1.787 2.4303 -1.7229 -2.7434 3616TIP3 H267423 7.097 6.885 1.785 0.3211 -0.4941 0.4496 3617TIP3 OH267424 9.157 9.439 12.389 0.1392 -0.4668 -1.0897 3617TIP3 H167425 9.196 9.438 12.301 -0.8114 -1.5506 -1.5300 3617TIP3 H267426 9.064 9.456 12.373 0.3115 1.6754 -0.0933 3618TIP3 OH267427 2.558 5.515 3.361 -0.2742 0.2805 -0.7966 3618TIP3 H167428 2.538 5.437 3.413 -0.7759 0.2211 -1.0696 3618TIP3 H267429 2.622 5.485 3.296 1.3264 0.6442 0.5540 3619TIP3 OH267430 5.161 6.442 10.932 0.1899 -0.6739 -0.6046 3619TIP3 H167431 5.235 6.385 10.954 -0.8707 -1.4726 1.0658 3619TIP3 H267432 5.128 6.473 11.016 -0.2907 1.1268 -1.4075 3620TIP3 OH267433 4.414 10.167 0.271 0.7266 1.1056 -0.0493 3620TIP3 H167434 4.318 10.167 0.267 0.7133 0.4636 0.2355 3620TIP3 H267435 4.437 10.259 0.280 0.1466 1.2916 -0.3893 3621TIP3 OH267436 1.546 11.529 5.021 -0.0566 0.3426 -0.0886 3621TIP3 H167437 1.595 11.455 5.057 -0.6670 -1.6502 -3.0148 3621TIP3 H267438 1.591 11.550 4.939 1.0982 4.4526 1.3620 3622TIP3 OH267439 4.475 1.373 8.418 0.5631 -0.0725 0.9059 3622TIP3 H167440 4.410 1.306 8.440 -0.1404 0.1579 -0.4235 3622TIP3 H267441 4.448 1.407 8.334 2.8509 -0.5177 -0.1078 3623TIP3 OH267442 10.862 0.447 12.930 0.0872 -0.5109 0.2789 3623TIP3 H167443 10.919 0.403 12.993 0.8502 -0.4196 -0.3456 3623TIP3 H267444 10.807 0.378 12.895 1.3390 -1.0117 -0.7628 3624TIP3 OH267445 5.120 3.013 2.137 0.0463 0.0781 0.2378 3624TIP3 H167446 5.127 2.928 2.181 -1.1522 -0.7831 -1.1475 3624TIP3 H267447 5.069 3.067 2.198 0.4267 -0.3357 0.9305 3625TIP3 OH267448 11.556 5.073 3.984 0.0061 -0.1384 -0.3717 3625TIP3 H167449 11.629 5.096 4.041 1.7963 1.6002 -3.1143 3625TIP3 H267450 11.576 4.984 3.954 0.3257 -0.1526 -0.1116 3626TIP3 OH267451 2.801 3.486 3.488 0.0035 -0.1667 -0.4463 3626TIP3 H167452 2.848 3.566 3.466 0.3258 0.3725 1.8993 3626TIP3 H267453 2.761 3.504 3.573 -1.4853 -1.8680 -0.7141 3627TIP3 OH267454 9.466 4.382 0.240 0.0519 -0.4764 -0.0697 3627TIP3 H167455 9.463 4.392 0.145 -0.3714 -0.0646 -0.0211 3627TIP3 H267456 9.485 4.289 0.254 -0.0924 -0.5839 -0.5569 3628TIP3 OH267457 10.848 11.147 2.596 -0.0977 0.0596 0.2790 3628TIP3 H167458 10.936 11.184 2.586 -0.2167 0.2871 0.0716 3628TIP3 H267459 10.814 11.141 2.507 -0.6375 0.8109 0.4261 3629TIP3 OH267460 10.063 11.471 0.114 0.2863 0.0867 0.1819 3629TIP3 H167461 10.078 11.393 0.060 -0.6501 0.1970 -0.2461 3629TIP3 H267462 10.111 11.541 0.069 -0.1888 0.1000 -0.3043 3630TIP3 OH267463 1.467 3.950 11.126 0.1967 -0.0235 -0.4200 3630TIP3 H167464 1.398 3.966 11.191 1.2001 1.6977 0.3138 3630TIP3 H267465 1.421 3.945 11.043 -0.9608 -0.5316 0.2314 3631TIP3 OH267466 10.887 0.750 10.330 -0.5324 -0.1064 -0.3907 3631TIP3 H167467 10.974 0.725 10.361 -1.1100 -1.0858 0.5311 3631TIP3 H267468 10.838 0.667 10.327 -0.7678 0.0309 -3.2213 3632TIP3 OH267469 0.369 1.431 9.582 -0.0607 0.0251 -0.2080 3632TIP3 H167470 0.345 1.356 9.527 -1.2864 0.4605 -0.3025 3632TIP3 H267471 0.464 1.430 9.584 -0.0314 -2.0702 0.5188 3633TIP3 OH267472 5.875 3.008 0.615 0.0060 0.1211 0.1631 3633TIP3 H167473 5.965 3.019 0.648 -0.5569 0.9124 1.5114 3633TIP3 H267474 5.875 2.922 0.574 1.2440 -0.1230 0.6198 3634TIP3 OH267475 5.518 7.687 12.007 -0.3108 -0.3183 -0.0837 3634TIP3 H167476 5.460 7.626 11.961 -1.6235 0.3752 0.5884 3634TIP3 H267477 5.535 7.756 11.943 0.9020 -1.1853 -0.7336 3635TIP3 OH267478 5.635 2.355 11.598 -0.2246 0.0630 -0.2702 3635TIP3 H167479 5.703 2.422 11.601 1.5641 -1.6087 -1.3459 3635TIP3 H267480 5.644 2.307 11.681 0.0989 -0.3398 -0.5386 3636TIP3 OH267481 10.553 0.166 0.215 0.3039 -0.1382 0.0280 3636TIP3 H167482 10.594 0.131 0.294 1.4855 0.7997 -0.1510 3636TIP3 H267483 10.459 0.162 0.233 0.5496 -0.0807 1.4101 3637TIP3 OH267484 0.401 1.243 10.860 0.0689 -0.2245 0.7131 3637TIP3 H167485 0.427 1.319 10.910 0.9279 1.5676 -2.2058 3637TIP3 H267486 0.468 1.177 10.877 -1.3826 -0.9852 4.3078 3638TIP3 OH267487 7.272 0.762 12.192 -0.2803 -0.3475 1.0619 3638TIP3 H167488 7.233 0.836 12.146 0.0169 -0.3088 0.8667 3638TIP3 H267489 7.360 0.791 12.215 -0.0684 -0.7277 0.7543 3639TIP3 OH267490 3.917 4.897 1.285 0.6136 0.4803 0.3714 3639TIP3 H167491 3.904 4.835 1.213 -1.6910 -0.9613 1.8838 3639TIP3 H267492 3.923 4.982 1.242 0.7828 -0.4547 -1.5955 3640TIP3 OH267493 9.449 9.508 2.028 0.5508 -0.0845 0.3171 3640TIP3 H167494 9.532 9.461 2.027 -0.1416 -1.3269 0.0437 3640TIP3 H267495 9.473 9.598 2.005 1.6668 -0.6944 -1.0665 3641TIP3 OH267496 4.985 9.478 1.757 0.1840 -0.1418 0.6528 3641TIP3 H167497 5.042 9.416 1.710 -1.8023 -0.7834 -1.0719 3641TIP3 H267498 4.901 9.432 1.763 -0.7572 1.5936 1.2049 3642TIP3 OH267499 10.573 11.669 2.118 -0.1015 0.3301 -0.4602 3642TIP3 H167500 10.483 11.701 2.111 -0.1691 0.0566 -0.8350 3642TIP3 H267501 10.571 11.582 2.078 -0.8184 -1.9133 3.7471 3643TIP3 OH267502 8.160 7.028 2.264 0.6916 -0.0992 -0.3879 3643TIP3 H167503 8.241 7.013 2.216 2.0837 -0.1350 1.8475 3643TIP3 H267504 8.179 7.001 2.354 -1.4547 0.9212 0.4556 3644TIP3 OH267505 2.774 0.628 3.183 -0.0722 0.3082 -0.0705 3644TIP3 H167506 2.680 0.620 3.169 0.1180 0.7699 -1.7887 3644TIP3 H267507 2.783 0.700 3.246 -0.8647 0.0864 0.3112 3645TIP3 OH267508 4.370 6.346 1.873 0.2062 0.0605 0.3498 3645TIP3 H167509 4.405 6.259 1.892 0.5697 0.1795 0.2346 3645TIP3 H267510 4.428 6.406 1.920 -0.0092 0.2457 0.3835 3646TIP3 OH267511 3.371 3.812 0.683 -1.0522 -0.1141 0.6796 3646TIP3 H167512 3.447 3.811 0.741 0.0365 2.2483 -0.5332 3646TIP3 H267513 3.331 3.898 0.698 -0.7530 0.5808 -1.9083 3647TIP3 OH267514 8.667 7.323 11.993 -0.1464 0.0807 0.2902 3647TIP3 H167515 8.761 7.307 11.998 -0.3014 -0.4450 2.4950 3647TIP3 H267516 8.656 7.413 12.023 -0.4207 -0.1330 0.8286 3648TIP3 OH267517 3.673 3.285 3.669 0.3067 -0.5364 -0.4681 3648TIP3 H167518 3.656 3.379 3.659 0.2490 -0.4665 0.2412 3648TIP3 H267519 3.627 3.245 3.595 0.5182 0.0097 -0.9027 3649TIP3 OH267520 6.758 8.314 0.868 -0.5327 -0.7092 -0.2005 3649TIP3 H167521 6.821 8.276 0.807 -0.1678 0.0144 -0.2834 3649TIP3 H267522 6.701 8.368 0.813 0.9358 1.4610 0.2731 3650TIP3 OH267523 4.225 8.503 1.801 -0.2502 -0.1036 -0.1560 3650TIP3 H167524 4.213 8.460 1.885 -2.3862 1.2856 0.3408 3650TIP3 H267525 4.136 8.527 1.774 0.5404 0.9808 -1.9957 3651TIP3 OH267526 11.072 7.924 3.863 0.2005 0.0154 0.0854 3651TIP3 H167527 11.097 7.878 3.783 -1.2436 -0.8371 0.0931 3651TIP3 H267528 11.150 7.921 3.918 0.7987 -0.5402 -0.7722 3652TIP3 OH267529 0.258 8.026 8.486 -0.6332 0.2167 0.2452 3652TIP3 H167530 0.235 8.116 8.512 0.6389 0.6368 -0.0078 3652TIP3 H267531 0.229 8.019 8.395 1.3854 1.2326 -0.5542 3653TIP3 OH267532 6.335 3.946 9.557 0.4769 0.0056 -0.0149 3653TIP3 H167533 6.350 4.030 9.601 -0.9962 -0.5637 1.7197 3653TIP3 H267534 6.240 3.943 9.544 0.5203 -1.3439 -0.1343 3654TIP3 OH267535 5.410 0.576 11.829 -0.4294 0.2720 -0.7440 3654TIP3 H167536 5.412 0.658 11.778 -0.9902 0.2778 -0.7542 3654TIP3 H267537 5.350 0.594 11.901 -0.2453 -0.0030 -0.5206 3655TIP3 OH267538 9.109 5.477 8.096 -0.2211 0.0041 0.5531 3655TIP3 H167539 9.047 5.414 8.132 -0.7974 1.6000 2.5362 3655TIP3 H267540 9.062 5.561 8.099 0.9890 0.7603 -0.7354 3656TIP3 OH267541 11.374 11.337 10.478 1.0721 -0.0024 -0.1983 3656TIP3 H167542 11.297 11.281 10.471 0.3164 0.4991 2.6819 3656TIP3 H267543 11.345 11.423 10.451 0.9445 -0.0560 -0.2293 3657TIP3 OH267544 11.205 9.742 12.292 0.0569 0.1386 -0.1500 3657TIP3 H167545 11.277 9.805 12.299 -0.3074 0.6128 -0.6481 3657TIP3 H267546 11.134 9.780 12.344 -0.3734 0.4486 -0.9481 3658TIP3 OH267547 0.825 7.916 7.923 -0.0910 -0.3896 0.3418 3658TIP3 H167548 0.762 7.847 7.943 -1.2373 0.4355 -0.2939 3658TIP3 H267549 0.818 7.976 7.997 -2.2271 1.1830 -1.0218 3659TIP3 OH267550 4.216 5.302 12.379 0.5486 0.6986 -0.0024 3659TIP3 H167551 4.150 5.242 12.345 0.8517 -0.0502 0.6754 3659TIP3 H267552 4.217 5.375 12.318 -0.0902 0.1785 -0.6486 3660TIP3 OH267553 10.861 1.872 4.751 0.4255 -0.0499 0.3190 3660TIP3 H167554 10.881 1.962 4.776 0.2504 0.5724 -1.6403 3660TIP3 H267555 10.946 1.830 4.740 0.5313 0.2525 -0.0278 3661TIP3 OH267556 1.967 11.159 11.037 0.5572 -0.2909 -0.7596 3661TIP3 H167557 2.029 11.196 11.101 1.1317 -2.5196 0.0660 3661TIP3 H267558 1.883 11.159 11.082 0.6052 -0.2605 -0.6696 3662TIP3 OH267559 8.723 9.593 11.929 0.3359 -0.3335 -0.0622 3662TIP3 H167560 8.742 9.677 11.970 3.4441 0.5821 -2.9772 3662TIP3 H267561 8.632 9.600 11.900 -0.4173 0.7600 2.2961 3663TIP3 OH267562 11.333 0.049 3.758 -0.3462 -0.6966 0.3866 3663TIP3 H167563 11.359 0.124 3.705 -0.4909 0.0366 1.3362 3663TIP3 H267564 11.363 -0.027 3.708 0.0007 -0.0060 -0.4790 3664TIP3 OH267565 3.842 5.337 10.073 0.2826 0.1462 -0.6746 3664TIP3 H167566 3.806 5.322 9.986 0.1186 -1.9712 -0.2987 3664TIP3 H267567 3.779 5.296 10.133 1.0377 0.4122 0.3346 3665TIP3 OH267568 11.141 0.436 10.627 -0.0049 -0.2151 0.7347 3665TIP3 H167569 11.202 0.394 10.567 -0.9369 1.1763 -1.3177 3665TIP3 H267570 11.184 0.518 10.651 -0.9268 0.7343 -0.6593 3666TIP3 OH267571 6.926 3.852 1.885 -0.2323 0.2293 -0.2579 3666TIP3 H167572 6.904 3.773 1.835 -0.9711 1.0469 -1.2824 3666TIP3 H267573 7.018 3.869 1.865 -0.6402 0.8062 -1.7578 3667TIP3 OH267574 7.329 0.783 2.447 0.0391 -0.7351 -0.0467 3667TIP3 H167575 7.340 0.875 2.471 2.0019 -0.9681 0.1077 3667TIP3 H267576 7.413 0.758 2.410 -0.3798 -2.5461 0.1562 3668TIP3 OH267577 1.937 6.926 2.801 0.2499 0.6423 0.2798 3668TIP3 H167578 1.934 6.994 2.734 -0.9765 1.2862 0.9521 3668TIP3 H267579 1.888 6.962 2.875 -0.2857 -0.8879 0.7244 3669TIP3 OH267580 4.095 0.249 12.426 -0.8781 0.3628 0.4408 3669TIP3 H167581 4.146 0.272 12.504 0.8701 0.1700 -0.5719 3669TIP3 H267582 4.073 0.157 12.438 1.6774 -0.4667 -0.3706 3670TIP3 OH267583 3.636 10.221 12.316 -0.6116 0.0451 -0.3488 3670TIP3 H167584 3.679 10.210 12.232 -0.3441 1.3005 -0.3950 3670TIP3 H267585 3.702 10.261 12.372 -1.4797 1.3437 -0.2198 3671TIP3 OH267586 4.242 8.458 2.734 0.4517 -0.0299 -0.3627 3671TIP3 H167587 4.225 8.408 2.654 -0.5959 0.5491 -0.5291 3671TIP3 H267588 4.303 8.527 2.707 1.5577 -0.9303 -0.2292 3672TIP3 OH267589 0.741 6.045 0.305 0.1627 0.3878 0.5887 3672TIP3 H167590 0.757 6.138 0.288 -0.6802 0.2563 -1.1550 3672TIP3 H267591 0.806 6.000 0.252 -1.9082 -0.0311 -1.7631 3673TIP3 OH267592 4.534 10.143 9.701 -0.4357 0.3381 0.0798 3673TIP3 H167593 4.513 10.054 9.672 -0.7862 0.8751 -1.4227 3673TIP3 H267594 4.605 10.132 9.764 0.5284 -0.9241 -1.1640 3674TIP3 OH267595 4.486 1.219 0.233 -0.2204 0.0794 -0.1248 3674TIP3 H167596 4.579 1.203 0.216 -0.0283 0.4827 0.4993 3674TIP3 H267597 4.449 1.133 0.252 0.3158 0.0674 0.9473 3675TIP3 OH267598 10.526 2.763 11.236 -0.2445 -0.2622 -0.5205 3675TIP3 H167599 10.438 2.789 11.262 -0.7070 -1.1304 -1.2085 3675TIP3 H267600 10.583 2.807 11.300 -1.2720 -1.2816 1.1931 3676TIP3 OH267601 1.295 9.249 11.337 -0.4902 -0.5662 0.0053 3676TIP3 H167602 1.251 9.328 11.367 -0.4181 -0.7299 0.5478 3676TIP3 H267603 1.351 9.279 11.265 -1.3976 -0.3385 -0.6187 3677TIP3 OH267604 2.413 7.794 8.763 -0.0848 0.1131 -0.3208 3677TIP3 H167605 2.442 7.843 8.840 -0.3173 0.8552 -0.6961 3677TIP3 H267606 2.484 7.732 8.746 0.4291 0.6373 -0.1103 3678TIP3 OH267607 5.595 2.332 11.860 0.1020 -0.4217 -0.6979 3678TIP3 H167608 5.532 2.279 11.909 -1.6937 1.9014 -0.2786 3678TIP3 H267609 5.635 2.389 11.926 1.8346 -1.0842 -1.1468 3679TIP3 OH267610 11.609 1.421 4.271 -0.9530 0.0893 -0.0554 3679TIP3 H167611 11.632 1.359 4.340 -2.5693 -1.0097 -0.4313 3679TIP3 H267612 11.645 1.383 4.191 -0.0854 0.7646 0.0020 3680TIP3 OH267613 9.661 11.313 9.721 0.1437 -0.3404 -0.5242 3680TIP3 H167614 9.631 11.402 9.742 -2.7883 -1.0696 -1.2119 3680TIP3 H267615 9.644 11.263 9.800 1.3456 -0.4092 -0.3007 3681TIP3 OH267616 7.852 0.478 2.533 -0.3022 -0.1497 0.2265 3681TIP3 H167617 7.892 0.488 2.620 0.7390 -1.3267 -0.0827 3681TIP3 H267618 7.926 0.489 2.473 -1.0295 0.7224 -0.5296 3682TIP3 OH267619 0.878 7.292 12.478 0.0752 0.6052 0.8423 3682TIP3 H167620 0.802 7.239 12.500 0.5488 -1.0251 -1.0823 3682TIP3 H267621 0.933 7.290 12.557 -0.1181 -1.5058 0.9841 3683TIP3 OH267622 10.940 2.145 2.637 0.5444 0.2465 -0.2285 3683TIP3 H167623 11.035 2.148 2.641 0.7632 -2.1598 -1.5178 3683TIP3 H267624 10.918 2.193 2.557 0.6567 0.9041 0.1321 3684TIP3 OH267625 7.246 7.077 12.932 -0.5101 0.5127 -0.0902 3684TIP3 H167626 7.212 7.133 12.863 -0.0540 0.4561 -0.3712 3684TIP3 H267627 7.201 6.993 12.920 -2.0407 1.1274 1.0373 3685TIP3 OH267628 1.684 8.348 2.215 -0.6961 0.1397 0.0824 3685TIP3 H167629 1.758 8.291 2.194 -1.1192 -0.7824 0.9940 3685TIP3 H267630 1.691 8.420 2.153 -0.4972 -1.2141 -1.5418 3686TIP3 OH267631 2.288 2.463 8.014 -0.3772 -0.0260 0.0018 3686TIP3 H167632 2.313 2.383 8.059 -0.2574 0.5027 0.9093 3686TIP3 H267633 2.207 2.490 8.056 0.8276 1.6083 1.4201 3687TIP3 OH267634 4.234 3.108 0.201 0.2010 0.0739 0.1168 3687TIP3 H167635 4.191 3.175 0.254 -0.7129 -0.1659 -0.3058 3687TIP3 H267636 4.291 3.061 0.262 -1.1502 -0.4718 0.9876 3688TIP3 OH267637 9.562 0.245 4.372 -0.2816 0.2211 0.2134 3688TIP3 H167638 9.529 0.238 4.283 1.6873 -0.6510 -0.4967 3688TIP3 H267639 9.560 0.339 4.390 0.6444 0.5717 -1.3130 3689TIP3 OH267640 10.995 6.366 2.192 -0.1486 0.0002 0.3093 3689TIP3 H167641 10.978 6.361 2.286 1.7147 -0.5053 0.6628 3689TIP3 H267642 10.909 6.359 2.151 -0.8493 -1.5030 1.9355 3690TIP3 OH267643 5.897 8.605 1.828 -0.1494 -0.0231 0.2168 3690TIP3 H167644 5.833 8.542 1.862 0.4476 -1.8255 -1.8034 3690TIP3 H267645 5.923 8.656 1.905 -2.2334 -0.7973 1.5322 3691TIP3 OH267646 6.890 0.131 3.549 -0.2264 0.3544 -0.1985 3691TIP3 H167647 6.876 0.198 3.616 0.0167 0.4518 -0.2448 3691TIP3 H267648 6.802 0.107 3.521 -0.4932 -1.6015 2.0306 3692TIP3 OH267649 8.430 4.915 2.287 -0.6440 0.3457 0.1643 3692TIP3 H167650 8.467 4.857 2.221 0.3545 0.1478 0.8880 3692TIP3 H267651 8.336 4.895 2.285 -0.3661 -1.0525 0.1713 3693TIP3 OH267652 7.603 3.089 12.121 0.2025 -0.3184 0.4739 3693TIP3 H167653 7.576 3.180 12.110 0.5494 -0.0405 1.7509 3693TIP3 H267654 7.662 3.073 12.047 2.0134 1.2677 1.4812 3694TIP3 OH267655 3.078 2.941 0.558 0.5731 0.4518 0.0492 3694TIP3 H167656 3.109 2.997 0.630 -0.1037 1.4221 -0.3921 3694TIP3 H267657 2.991 2.975 0.538 0.8189 0.3041 -1.3415 3695TIP3 OH267658 9.890 1.868 4.880 -0.0064 0.4870 -0.3398 3695TIP3 H167659 9.862 1.919 4.805 0.6297 -1.5670 -2.0622 3695TIP3 H267660 9.808 1.832 4.916 -0.4506 2.4835 0.8305 3696TIP3 OH267661 4.762 9.239 4.477 -0.2552 0.5516 0.1551 3696TIP3 H167662 4.789 9.289 4.555 -1.1086 -2.6692 2.7167 3696TIP3 H267663 4.844 9.217 4.434 0.3289 1.3426 0.8162 3697TIP3 OH267664 10.138 9.850 11.529 0.2784 -0.3250 0.0538 3697TIP3 H167665 10.105 9.931 11.490 -2.9204 -1.5663 -0.1914 3697TIP3 H267666 10.111 9.781 11.468 0.9349 -1.7472 1.3015 3698TIP3 OH267667 11.768 2.406 1.850 -0.3097 0.4708 -0.5389 3698TIP3 H167668 11.753 2.433 1.941 1.5680 -0.0215 -0.0417 3698TIP3 H267669 11.697 2.343 1.833 -0.1546 -0.1620 0.9270 3699TIP3 OH267670 8.981 11.215 9.554 -0.0613 -0.5011 -0.6789 3699TIP3 H167671 8.930 11.195 9.633 -0.3328 0.8589 -0.4720 3699TIP3 H267672 9.072 11.218 9.584 -0.2428 0.9059 -0.1886 3700TIP3 OH267673 0.218 10.365 0.965 -0.0486 0.5577 0.2697 3700TIP3 H167674 0.243 10.344 1.055 1.0073 1.0338 0.1017 3700TIP3 H267675 0.122 10.373 0.968 -0.2853 -1.6448 0.8756 3701TIP3 OH267676 4.408 2.887 3.275 -0.3057 -0.3104 0.3291 3701TIP3 H167677 4.405 2.912 3.182 0.3172 -0.7232 0.1897 3701TIP3 H267678 4.394 2.793 3.275 -0.7391 -0.2520 0.6995 3702TIP3 OH267679 1.089 0.166 11.117 0.3167 -0.6647 -0.9244 3702TIP3 H167680 1.146 0.090 11.105 -0.3411 -1.5165 1.0302 3702TIP3 H267681 1.118 0.206 11.198 -2.1383 -1.4457 0.4471 3703TIP3 OH267682 3.790 4.247 10.677 0.2971 0.8194 -0.1948 3703TIP3 H167683 3.782 4.293 10.761 0.5366 0.5653 -0.0316 3703TIP3 H267684 3.882 4.221 10.673 -0.4583 -2.6043 1.2604 3704TIP3 OH267685 6.555 1.060 3.259 -0.9088 0.5900 0.1198 3704TIP3 H167686 6.560 1.155 3.273 -1.8070 0.4504 1.6408 3704TIP3 H267687 6.608 1.023 3.330 -0.1991 -0.0388 -0.7310 3705TIP3 OH267688 6.892 9.820 2.809 0.0684 -0.4606 0.1099 3705TIP3 H167689 6.863 9.799 2.720 -0.4251 1.0267 -0.1084 3705TIP3 H267690 6.952 9.894 2.797 -0.0512 -0.2149 1.0197 3706TIP3 OH267691 1.794 10.912 0.266 0.0989 0.2372 0.3700 3706TIP3 H167692 1.732 10.950 0.203 1.9850 1.2268 -0.9952 3706TIP3 H267693 1.771 10.819 0.269 -0.2799 0.2106 -1.5868 3707TIP3 OH267694 7.652 8.752 11.176 0.1416 0.1038 0.1945 3707TIP3 H167695 7.628 8.672 11.221 -0.0437 0.2560 0.3678 3707TIP3 H267696 7.658 8.727 11.084 0.6310 -0.2311 0.3187 3708TIP3 OH267697 6.805 11.252 12.916 0.6032 0.1096 -0.1192 3708TIP3 H167698 6.779 11.307 12.843 1.5939 0.6969 -0.0510 3708TIP3 H267699 6.738 11.267 12.983 1.2274 1.7999 0.1668 3709TIP3 OH267700 1.954 4.145 2.914 -0.4847 0.1151 0.3136 3709TIP3 H167701 2.024 4.178 2.857 0.3309 -0.4656 0.9590 3709TIP3 H267702 1.882 4.207 2.901 -0.4958 -0.2320 -1.6896 3710TIP3 OH267703 9.336 5.549 11.931 0.8022 0.4894 -0.2892 3710TIP3 H167704 9.380 5.508 12.005 1.5082 0.8845 -0.4829 3710TIP3 H267705 9.319 5.639 11.960 1.2962 0.7165 -0.6926 3711TIP3 OH267706 10.731 11.168 0.487 0.5043 0.0306 -0.0919 3711TIP3 H167707 10.714 11.115 0.409 2.1408 -0.3116 -0.2532 3711TIP3 H267708 10.645 11.179 0.528 -0.0804 -1.6088 -0.7898 3712TIP3 OH267709 10.004 7.405 12.780 0.6596 -0.2028 -0.2292 3712TIP3 H167710 9.986 7.316 12.810 0.7226 -0.0677 0.2150 3712TIP3 H267711 9.948 7.416 12.702 -0.8143 0.0339 0.8221 3713TIP3 OH267712 5.515 6.613 10.418 -0.1051 -0.0250 0.1927 3713TIP3 H167713 5.435 6.562 10.409 -0.8149 1.0377 0.3285 3713TIP3 H267714 5.548 6.622 10.328 -0.7208 0.4364 0.0069 3714TIP3 OH267715 10.201 3.060 0.853 0.0415 0.1469 -0.1140 3714TIP3 H167716 10.274 3.111 0.817 -0.0640 0.9086 0.7199 3714TIP3 H267717 10.225 2.969 0.835 2.7719 0.1117 2.8148 3715TIP3 OH267718 0.304 10.151 11.260 -0.2039 -0.3905 -0.1886 3715TIP3 H167719 0.322 10.062 11.230 -0.4272 -0.9535 1.2333 3715TIP3 H267720 0.278 10.198 11.181 -0.5892 -1.7221 -0.8950 3716TIP3 OH267721 6.426 11.451 9.455 0.6176 -0.4297 -0.0981 3716TIP3 H167722 6.383 11.536 9.461 1.9304 0.4356 -1.9228 3716TIP3 H267723 6.369 11.392 9.504 -0.9584 1.2559 0.2153 3717TIP3 OH267724 3.477 11.016 8.824 0.2590 0.4283 -0.1058 3717TIP3 H167725 3.466 10.946 8.760 -0.7337 -0.0549 0.5701 3717TIP3 H267726 3.549 10.986 8.880 -0.0618 0.0188 0.0888 3718TIP3 OH267727 5.720 5.144 12.830 -0.2551 0.0789 0.0562 3718TIP3 H167728 5.672 5.203 12.771 0.2025 2.2288 1.6859 3718TIP3 H267729 5.809 5.179 12.831 -0.0306 -0.4832 1.2834 3719TIP3 OH267730 2.073 9.157 0.231 0.4131 -1.0075 -0.5270 3719TIP3 H167731 2.004 9.095 0.255 -1.9592 1.4057 -0.5760 3719TIP3 H267732 2.091 9.205 0.312 -0.2992 0.4369 -1.1777 3720TIP3 OH267733 7.137 2.584 1.268 0.2327 -0.2481 0.2899 3720TIP3 H167734 7.091 2.667 1.252 -0.3434 -0.4575 0.8156 3720TIP3 H267735 7.140 2.542 1.182 -0.9022 -0.3990 0.3133 3721TIP3 OH267736 2.288 8.846 0.401 -0.6446 0.0616 0.3658 3721TIP3 H167737 2.351 8.875 0.466 0.3297 -2.3665 0.6259 3721TIP3 H267738 2.208 8.896 0.420 0.5734 1.7196 1.3277 3722TIP3 OH267739 2.406 0.696 1.791 -0.1195 -0.2103 -0.0432 3722TIP3 H167740 2.464 0.685 1.715 -1.7151 0.0225 -1.3482 3722TIP3 H267741 2.443 0.771 1.838 -0.9803 1.9262 -2.5195 3723TIP3 OH267742 4.854 9.035 8.559 0.5083 0.8986 -0.0833 3723TIP3 H167743 4.926 9.015 8.617 1.6861 1.0046 -1.4514 3723TIP3 H267744 4.810 8.951 8.545 -0.0954 0.9554 1.2950 3724TIP3 OH267745 4.483 10.056 0.015 -0.7954 0.1938 0.0806 3724TIP3 H167746 4.575 10.032 0.025 -0.7519 0.1379 -0.4064 3724TIP3 H267747 4.457 10.092 0.100 -0.0003 1.3332 -0.1432 3725TIP3 OH267748 8.778 1.497 11.684 0.1769 -0.2127 -0.5502 3725TIP3 H167749 8.747 1.582 11.713 -0.4861 -0.5050 -0.3879 3725TIP3 H267750 8.822 1.514 11.601 1.4985 0.5319 0.2526 3726TIP3 OH267751 4.469 11.685 11.263 0.1461 0.0828 0.4393 3726TIP3 H167752 4.500 11.767 11.301 0.7262 -0.0187 0.2038 3726TIP3 H267753 4.548 11.645 11.225 0.2146 -1.3981 2.0328 3727TIP3 OH267754 4.114 11.670 4.009 0.6975 -0.5767 0.1392 3727TIP3 H167755 4.205 11.643 4.020 1.3009 1.7515 1.5371 3727TIP3 H267756 4.112 11.715 3.924 1.0609 0.0742 0.4697 3728TIP3 OH267757 10.214 0.935 1.205 -0.3926 0.1578 0.5421 3728TIP3 H167758 10.149 0.994 1.240 1.1992 1.8550 0.7897 3728TIP3 H267759 10.219 0.957 1.111 0.0316 0.2761 0.5875 3729TIP3 OH267760 6.063 5.133 10.334 -0.0701 -0.1358 0.2161 3729TIP3 H167761 6.101 5.155 10.419 -1.0299 1.0446 0.3773 3729TIP3 H267762 6.029 5.044 10.345 0.1080 -0.1192 0.9742 3730TIP3 OH267763 3.824 7.474 3.518 0.0681 -0.3225 0.0857 3730TIP3 H167764 3.874 7.436 3.446 -0.8712 0.6766 -1.1349 3730TIP3 H267765 3.740 7.428 3.516 -0.0494 -0.1262 0.3837 3731TIP3 OH267766 4.070 6.928 8.944 -0.0802 -0.2501 0.1450 3731TIP3 H167767 3.976 6.917 8.933 0.1467 -1.1323 -1.0351 3731TIP3 H267768 4.083 6.923 9.039 -1.0878 -1.3148 0.2556 3732TIP3 OH267769 11.349 2.127 0.280 -0.1240 -0.5602 0.7776 3732TIP3 H167770 11.423 2.122 0.221 -0.0787 0.6407 0.7136 3732TIP3 H267771 11.382 2.094 0.363 0.5122 0.0516 0.7739 3733TIP3 OH267772 7.320 7.716 4.718 -0.1802 0.4881 0.3371 3733TIP3 H167773 7.358 7.643 4.767 0.7081 0.2657 -0.6389 3733TIP3 H267774 7.229 7.721 4.749 -0.1964 -0.8849 0.5874 3734TIP3 OH267775 8.528 4.103 9.189 0.3537 -0.4776 0.1343 3734TIP3 H167776 8.474 4.073 9.261 0.6510 0.2499 0.6760 3734TIP3 H267777 8.485 4.067 9.111 0.1112 -1.3861 0.6689 3735TIP3 OH267778 11.743 5.265 11.730 -0.2118 0.2105 -0.3723 3735TIP3 H167779 11.715 5.179 11.762 0.1589 0.6058 1.0937 3735TIP3 H267780 11.680 5.287 11.661 -0.4941 -1.0899 -0.5513 3736TIP3 OH267781 5.797 8.711 4.508 -0.2468 0.5669 -0.5100 3736TIP3 H167782 5.757 8.755 4.583 0.1128 -0.3995 0.2567 3736TIP3 H267783 5.877 8.762 4.491 0.0952 0.3106 0.2810 3737TIP3 OH267784 11.240 3.927 0.671 0.2284 -0.2955 -0.2615 3737TIP3 H167785 11.186 3.983 0.615 -0.1338 -0.7940 -0.4183 3737TIP3 H267786 11.330 3.951 0.648 0.1431 2.0522 1.5080 3738TIP3 OH267787 2.633 3.227 4.861 0.1207 -0.5510 -0.1490 3738TIP3 H167788 2.670 3.308 4.826 0.1333 -0.5096 -0.0412 3738TIP3 H267789 2.706 3.184 4.905 -0.2722 0.2573 1.3892 3739TIP3 OH267790 0.447 10.834 4.121 0.3481 0.4078 -0.2111 3739TIP3 H167791 0.356 10.862 4.130 0.1018 -0.2354 -0.6221 3739TIP3 H267792 0.479 10.880 4.043 -0.3816 -1.1988 -1.5366 3740TIP3 OH267793 4.869 6.807 11.945 0.0988 -0.1186 0.3319 3740TIP3 H167794 4.883 6.713 11.956 -0.5314 -0.1901 0.6065 3740TIP3 H267795 4.925 6.831 11.871 1.0358 -0.5087 0.8941 3741TIP3 OH267796 0.441 10.423 11.364 -0.1974 0.4984 0.2445 3741TIP3 H167797 0.485 10.486 11.307 -0.3965 -0.0615 -0.5456 3741TIP3 H267798 0.388 10.370 11.305 0.3589 -0.7465 0.8183 3742TIP3 OH267799 3.155 1.424 1.029 -0.7121 -0.3153 0.0655 3742TIP3 H167800 3.150 1.502 1.085 -1.1106 0.1491 -0.6117 3742TIP3 H267801 3.248 1.401 1.029 -0.4400 0.7266 -0.4891 3743TIP3 OH267802 0.689 4.712 11.024 -0.3337 -0.2650 0.4704 3743TIP3 H167803 0.739 4.784 11.063 -2.3029 0.1749 2.3922 3743TIP3 H267804 0.652 4.749 10.944 -0.5737 0.6076 0.9695 3744TIP3 OH267805 4.694 11.857 12.377 -0.5549 0.3585 -0.0382 3744TIP3 H167806 4.656 11.939 12.408 0.3272 1.1148 -0.8789 3744TIP3 H267807 4.624 11.816 12.327 -1.0550 0.5102 0.5185 3745TIP3 OH267808 4.511 6.980 9.296 0.7387 0.5380 -0.3550 3745TIP3 H167809 4.560 6.957 9.375 0.5466 2.2133 0.2876 3745TIP3 H267810 4.572 6.962 9.224 0.7854 -1.3704 0.1016 3746TIP3 OH267811 3.577 2.370 3.468 -0.3211 -0.6668 0.7802 3746TIP3 H167812 3.635 2.302 3.500 -2.2748 -2.5220 0.6476 3746TIP3 H267813 3.625 2.451 3.480 1.7699 -1.9775 1.7706 3747TIP3 OH267814 5.483 4.204 3.232 -0.4423 -0.2699 0.4449 3747TIP3 H167815 5.498 4.250 3.315 -1.7312 1.4131 -0.1885 3747TIP3 H267816 5.537 4.251 3.168 -0.7269 -0.4978 0.0321 3748TIP3 OH267817 7.478 0.224 1.404 -0.3214 0.3113 -0.0101 3748TIP3 H167818 7.477 0.161 1.476 -1.5424 -1.4291 -1.4423 3748TIP3 H267819 7.423 0.183 1.337 -0.3222 2.4786 -1.4101 3749TIP3 OH267820 10.156 9.309 0.206 0.6338 0.0920 0.4770 3749TIP3 H167821 10.183 9.401 0.210 -0.0684 0.2713 1.1846 3749TIP3 H267822 10.061 9.311 0.219 0.8853 -0.9032 2.9926 3750TIP3 OH267823 7.793 3.938 12.012 0.7365 0.7418 0.3430 3750TIP3 H167824 7.878 3.965 11.976 0.1166 1.1336 -0.8545 3750TIP3 H267825 7.801 3.956 12.106 3.0315 -1.9837 0.8081 3751TIP3 OH267826 1.868 4.582 11.988 -0.2689 0.3086 1.0152 3751TIP3 H167827 1.821 4.660 11.960 -0.0901 0.8755 2.2560 3751TIP3 H267828 1.949 4.614 12.028 1.6020 -0.6702 -1.6940 3752TIP3 OH267829 9.603 0.782 10.643 0.0053 -0.1239 0.7408 3752TIP3 H167830 9.559 0.796 10.559 2.2760 -0.7701 -0.6369 3752TIP3 H267831 9.631 0.870 10.670 0.2915 -0.0523 0.2177 3753TIP3 OH267832 3.524 9.631 10.168 -0.0398 0.2677 0.4074 3753TIP3 H167833 3.541 9.539 10.148 -1.5797 -0.1458 0.8446 3753TIP3 H267834 3.608 9.674 10.155 0.5071 -1.0412 -0.6981 3754TIP3 OH267835 0.601 8.063 0.902 -0.6912 -0.0283 0.0028 3754TIP3 H167836 0.512 8.099 0.899 -0.6172 0.1153 -0.4596 3754TIP3 H267837 0.593 7.976 0.864 -0.9249 -0.6371 1.3851 3755TIP3 OH267838 10.196 5.517 9.594 -0.2626 -0.4095 0.2304 3755TIP3 H167839 10.166 5.527 9.504 1.6259 2.5866 -0.2370 3755TIP3 H267840 10.289 5.540 9.591 -0.5241 1.7137 3.1604 3756TIP3 OH267841 3.329 10.575 4.448 -0.4013 -0.2614 -0.3391 3756TIP3 H167842 3.402 10.629 4.419 0.4884 -1.3646 -0.2557 3756TIP3 H267843 3.361 10.534 4.529 -1.1398 -0.6991 -0.2594 3757TIP3 OH267844 0.124 10.672 12.071 -0.1106 -0.0332 -0.5073 3757TIP3 H167845 0.215 10.648 12.086 0.1282 0.1633 -1.5804 3757TIP3 H267846 0.074 10.605 12.119 0.5890 -0.2741 -0.1000 3758TIP3 OH267847 5.259 5.561 10.503 0.0520 -0.0060 -0.1498 3758TIP3 H167848 5.221 5.614 10.572 1.2209 1.8248 -0.8387 3758TIP3 H267849 5.329 5.511 10.547 0.1339 0.3947 0.1787 3759TIP3 OH267850 9.988 10.305 11.081 -0.2730 0.1199 -0.8783 3759TIP3 H167851 9.988 10.367 11.009 -1.8939 2.2621 0.8314 3759TIP3 H267852 9.919 10.243 11.060 -0.9707 0.9363 -1.0383 3760TIP3 OH267853 0.940 10.288 0.877 -0.0596 -0.2485 -0.4072 3760TIP3 H167854 1.020 10.239 0.859 -0.0392 0.0715 -1.2279 3760TIP3 H267855 0.887 10.230 0.932 0.4079 -0.7596 -0.4982 3761TIP3 OH267856 3.649 0.970 10.060 -0.0690 0.0953 -0.7145 3761TIP3 H167857 3.741 0.951 10.037 0.0676 0.3352 -0.3764 3761TIP3 H267858 3.606 0.885 10.055 0.8377 -0.6664 2.1456 3762TIP3 OH267859 1.054 7.107 9.136 0.1821 0.1555 0.1144 3762TIP3 H167860 0.996 7.054 9.080 -0.4903 2.0738 -1.1200 3762TIP3 H267861 1.045 7.068 9.223 1.7189 -3.3472 -1.0948 3763TIP3 OH267862 2.716 7.591 9.880 0.3101 0.0310 -0.1749 3763TIP3 H167863 2.759 7.582 9.965 0.2966 0.5463 -0.1094 3763TIP3 H267864 2.777 7.553 9.818 0.1877 -0.6342 0.0961 3764TIP3 OH267865 9.967 7.050 1.014 0.1389 0.3166 0.4069 3764TIP3 H167866 9.892 6.991 1.002 -0.6129 1.3793 -0.3014 3764TIP3 H267867 10.037 6.993 1.045 -1.1790 -0.5940 1.8831 3765TIP3 OH267868 6.183 7.640 2.088 -0.0470 -0.0380 -0.0499 3765TIP3 H167869 6.134 7.600 2.160 0.6975 -0.6348 0.1391 3765TIP3 H267870 6.259 7.680 2.129 0.9313 -1.2725 -0.6002 3766TIP3 OH267871 6.376 5.889 2.522 0.4873 0.1818 0.1689 3766TIP3 H167872 6.396 5.877 2.429 -0.4824 0.7131 -0.1202 3766TIP3 H267873 6.435 5.960 2.550 0.0538 0.7477 -0.3140 3767TIP3 OH267874 8.874 0.962 9.318 0.0871 0.2411 0.3321 3767TIP3 H167875 8.970 0.959 9.314 0.1343 -1.5647 1.3488 3767TIP3 H267876 8.855 0.988 9.409 -0.3999 0.9247 0.0411 3768TIP3 OH267877 4.433 7.611 3.287 0.2045 -0.1090 0.0012 3768TIP3 H167878 4.482 7.693 3.294 2.9309 -1.4231 -1.8894 3768TIP3 H267879 4.442 7.570 3.373 -0.8969 1.3333 0.8585 3769TIP3 OH267880 3.630 8.094 4.471 0.1322 0.4192 0.3459 3769TIP3 H167881 3.715 8.115 4.433 0.7829 -1.8860 0.4133 3769TIP3 H267882 3.605 8.173 4.519 0.1279 2.8288 -3.2199 3770TIP3 OH267883 9.718 5.456 12.491 -0.0017 0.4708 -0.4704 3770TIP3 H167884 9.660 5.528 12.466 0.0208 0.3067 -1.0058 3770TIP3 H267885 9.661 5.379 12.492 -0.4828 0.7754 2.0522 3771TIP3 OH267886 4.948 6.948 3.754 0.5005 -0.3314 0.4836 3771TIP3 H167887 4.993 6.972 3.835 1.2136 -0.0311 0.0066 3771TIP3 H267888 4.981 7.010 3.689 -1.8631 1.0200 0.4647 3772TIP3 OH267889 3.759 7.068 9.701 0.1104 0.5164 -0.1845 3772TIP3 H167890 3.842 7.113 9.720 1.0315 -1.8928 2.1471 3772TIP3 H267891 3.697 7.104 9.764 -0.1531 1.0470 -0.7374 3773TIP3 OH267892 3.934 0.057 4.564 -0.0860 -0.3938 -0.6173 3773TIP3 H167893 3.942 0.063 4.659 -1.7947 0.3006 -0.4867 3773TIP3 H267894 3.924 0.147 4.535 -0.5751 -0.6784 -1.3616 3774TIP3 OH267895 3.513 8.714 2.256 0.0016 -0.0971 0.0725 3774TIP3 H167896 3.510 8.781 2.187 -2.5511 1.2241 1.3468 3774TIP3 H267897 3.582 8.745 2.315 -0.4618 0.8864 0.1244 3775TIP3 OH267898 8.860 8.715 4.203 0.0937 0.1697 -0.0768 3775TIP3 H167899 8.823 8.628 4.189 0.9678 0.1620 -3.2438 3775TIP3 H267900 8.939 8.699 4.255 -0.6235 -0.6802 0.7969 3776TIP3 OH267901 5.207 1.686 10.163 0.4570 -0.3422 0.1947 3776TIP3 H167902 5.274 1.685 10.094 -1.4872 1.8811 -1.9480 3776TIP3 H267903 5.208 1.777 10.194 -0.5225 -0.6698 1.2045 3777TIP3 OH267904 1.523 11.318 4.110 -0.2002 0.2488 0.4174 3777TIP3 H167905 1.490 11.285 4.026 0.6931 1.7956 -0.5746 3777TIP3 H267906 1.444 11.342 4.159 -0.6926 1.5968 -0.9598 3778TIP3 OH267907 0.598 1.365 11.644 -0.3587 -0.3142 -0.2540 3778TIP3 H167908 0.556 1.451 11.642 -1.5317 -0.8411 0.8609 3778TIP3 H267909 0.534 1.306 11.604 0.9621 -0.5136 -2.2823 3779TIP3 OH267910 8.854 4.783 11.687 0.0401 0.1016 -0.3283 3779TIP3 H167911 8.931 4.780 11.631 -0.9477 2.5633 -2.0099 3779TIP3 H267912 8.782 4.758 11.630 -0.5864 -1.0563 0.9135 3780TIP3 OH267913 0.949 1.291 10.160 0.3978 -0.4621 -0.1039 3780TIP3 H167914 0.883 1.336 10.212 0.5476 0.5195 -0.7349 3780TIP3 H267915 0.899 1.235 10.100 0.2113 -1.1170 0.6411 3781TIP3 OH267916 2.676 4.807 9.677 -0.4275 0.5172 -0.3407 3781TIP3 H167917 2.732 4.869 9.724 2.6758 -0.9584 -1.7720 3781TIP3 H267918 2.712 4.805 9.588 -3.9562 0.7220 -1.9384 3782TIP3 OH267919 11.423 7.961 10.469 -0.7533 -0.4552 1.0808 3782TIP3 H167920 11.367 7.897 10.513 -0.7875 -0.9613 0.3093 3782TIP3 H267921 11.489 7.984 10.535 -1.7015 -0.0267 1.9272 3783TIP3 OH267922 11.338 5.898 3.267 0.0473 -0.1700 -0.2060 3783TIP3 H167923 11.267 5.836 3.282 -0.6507 0.5583 -0.4281 3783TIP3 H267924 11.351 5.896 3.172 -0.6861 0.7614 -0.3460 3784TIP3 OH267925 11.155 4.525 2.791 -0.0440 -0.7017 -0.2782 3784TIP3 H167926 11.164 4.517 2.886 1.7307 0.9766 -0.2457 3784TIP3 H267927 11.206 4.603 2.769 2.2616 -2.7932 -2.9740 3785TIP3 OH267928 6.770 9.565 3.539 0.0348 0.0255 0.2197 3785TIP3 H167929 6.802 9.565 3.629 -0.8199 -0.3940 0.5354 3785TIP3 H267930 6.840 9.607 3.489 0.4917 0.3281 1.0850 3786TIP3 OH267931 10.181 10.121 4.187 -0.2600 0.1377 0.2005 3786TIP3 H167932 10.219 10.100 4.272 0.5548 -0.9334 -0.4138 3786TIP3 H267933 10.088 10.104 4.197 -0.0222 -0.9622 0.5908 3787TIP3 OH267934 6.483 1.884 2.228 -0.7318 0.6629 0.1859 3787TIP3 H167935 6.534 1.890 2.147 -1.2362 -1.5735 -0.3743 3787TIP3 H267936 6.401 1.929 2.208 -0.4126 1.0916 -0.1651 3788TIP3 OH267937 8.630 6.656 1.356 0.2212 -0.0569 0.1419 3788TIP3 H167938 8.560 6.653 1.291 -0.5736 -2.3797 1.0249 3788TIP3 H267939 8.711 6.658 1.304 -0.4181 2.1256 -0.8814 3789TIP3 OH267940 5.217 9.281 10.181 -0.0727 0.0697 0.2726 3789TIP3 H167941 5.182 9.326 10.257 1.4479 0.8149 0.5543 3789TIP3 H267942 5.258 9.202 10.216 0.1606 0.1427 0.1651 3790TIP3 OH267943 7.554 4.526 12.940 0.4407 0.3549 -0.5321 3790TIP3 H167944 7.494 4.593 12.972 -0.1337 0.0078 -0.8723 3790TIP3 H267945 7.509 4.487 12.866 0.2049 -1.2866 0.4390 3791TIP3 OH267946 7.684 11.322 12.832 -0.0891 -0.2279 -0.5203 3791TIP3 H167947 7.637 11.380 12.772 -0.6877 0.6901 0.7862 3791TIP3 H267948 7.769 11.308 12.790 0.1652 1.7941 -0.7732 3792TIP3 OH267949 4.670 2.381 2.309 0.1061 -0.1020 -0.3961 3792TIP3 H167950 4.651 2.425 2.226 0.3880 0.6044 -0.0929 3792TIP3 H267951 4.588 2.338 2.332 -0.6843 1.5585 0.0762 3793TIP3 OH267952 2.667 2.811 12.428 -0.1852 0.2941 -0.6789 3793TIP3 H167953 2.594 2.816 12.489 -0.1457 -1.0070 -0.4985 3793TIP3 H267954 2.740 2.777 12.480 0.2583 0.5758 -1.1065 3794TIP3 OH267955 10.336 8.316 0.586 -0.0225 0.0019 -0.2052 3794TIP3 H167956 10.273 8.387 0.584 1.7780 1.7897 1.4819 3794TIP3 H267957 10.421 8.359 0.583 1.1492 -2.1173 0.1428 3795TIP3 OH267958 11.758 7.735 1.941 0.6617 -0.0449 0.6719 3795TIP3 H167959 11.835 7.789 1.924 0.5330 0.0225 0.2751 3795TIP3 H267960 11.687 7.781 1.897 0.5203 -0.4474 0.4755 3796TIP3 OH267961 11.329 8.406 2.115 -0.3591 0.1438 -0.5856 3796TIP3 H167962 11.274 8.441 2.045 -0.9036 0.4344 -0.0269 3796TIP3 H267963 11.331 8.476 2.181 2.0628 0.8389 -1.2830 3797TIP3 OH267964 2.276 5.215 2.986 0.7834 0.0733 0.2578 3797TIP3 H167965 2.355 5.255 3.023 0.9613 -0.6193 0.6482 3797TIP3 H267966 2.304 5.179 2.902 0.3494 1.7607 -0.6720 3798TIP3 OH267967 8.782 10.155 12.236 -0.4940 -0.3400 -0.6158 3798TIP3 H167968 8.790 10.135 12.143 -0.3233 -0.6458 -0.5354 3798TIP3 H267969 8.868 10.134 12.273 0.1143 1.7023 -0.7493 3799TIP3 OH267970 2.324 10.562 0.324 0.0392 -0.1916 -0.2845 3799TIP3 H167971 2.376 10.640 0.304 -0.4076 0.4075 0.8314 3799TIP3 H267972 2.389 10.493 0.336 0.6347 0.6174 1.4216 3800TIP3 OH267973 3.199 3.025 1.638 -0.0667 -0.2604 -0.0526 3800TIP3 H167974 3.270 3.048 1.697 -1.3358 -0.7864 1.7502 3800TIP3 H267975 3.134 2.981 1.693 -0.9737 -1.4988 -1.9789 3801TIP3 OH267976 1.197 9.393 2.331 0.1522 -0.3249 -0.4639 3801TIP3 H167977 1.215 9.318 2.275 0.6553 0.6154 -1.6149 3801TIP3 H267978 1.112 9.426 2.299 0.3455 0.0945 -0.5573 3802TIP3 OH267979 6.166 2.165 1.082 -0.4654 -0.2766 0.1888 3802TIP3 H167980 6.198 2.196 0.998 0.8628 -0.2552 0.6735 3802TIP3 H267981 6.092 2.222 1.102 1.0280 1.6975 0.3876 3803TIP3 OH267982 11.476 3.397 8.961 -0.0823 0.5772 -0.4237 3803TIP3 H167983 11.523 3.341 9.023 1.5353 2.8304 0.5318 3803TIP3 H267984 11.384 3.391 8.990 0.3860 0.2307 1.1044 3804TIP3 OH267985 2.669 3.821 10.910 0.3236 -0.1468 -0.1320 3804TIP3 H167986 2.743 3.826 10.850 0.7879 -0.6525 0.3866 3804TIP3 H267987 2.690 3.748 10.969 -0.3148 0.0678 0.3783 3805TIP3 OH267988 2.621 2.842 10.573 -0.3469 0.0857 0.7890 3805TIP3 H167989 2.565 2.882 10.507 1.6778 0.4610 -0.7985 3805TIP3 H267990 2.669 2.916 10.612 1.0022 -0.4316 0.1736 3806TIP3 OH267991 2.578 7.751 4.730 0.2337 -0.2442 -0.0033 3806TIP3 H167992 2.539 7.804 4.799 0.4529 0.4173 -0.3773 3806TIP3 H267993 2.653 7.708 4.772 -0.4353 -0.9281 0.5174 3807TIP3 OH267994 6.635 6.286 8.385 0.4864 -0.1949 0.1800 3807TIP3 H167995 6.707 6.296 8.448 1.8073 -0.9263 -1.1379 3807TIP3 H267996 6.642 6.196 8.354 -0.3121 0.0521 -0.7800 3808TIP3 OH267997 2.234 10.114 12.153 0.2349 -0.3553 -0.3750 3808TIP3 H167998 2.156 10.126 12.099 0.3829 -2.9910 -1.3342 3808TIP3 H267999 2.208 10.142 12.241 -1.9942 -1.6204 -0.5683 3809TIP3 OH268000 0.602 7.456 3.491 -0.1714 0.2303 -0.0889 3809TIP3 H168001 0.565 7.471 3.578 0.7499 -0.0155 0.3576 3809TIP3 H268002 0.557 7.378 3.459 0.5983 -0.6032 0.8263 3810TIP3 OH268003 5.100 1.728 0.712 0.6261 0.6719 -0.0644 3810TIP3 H168004 5.112 1.823 0.706 1.9411 0.6022 0.9437 3810TIP3 H268005 5.060 1.715 0.798 -0.0403 0.3425 -0.4203 3811TIP3 OH268006 9.702 7.726 3.239 0.3524 -0.4878 0.2845 3811TIP3 H168007 9.791 7.758 3.254 0.9233 -1.6354 -0.5162 3811TIP3 H268008 9.705 7.633 3.259 -0.4010 -0.7596 -0.7358 3812TIP3 OH268009 7.412 1.076 10.884 0.3592 0.2497 -0.1543 3812TIP3 H168010 7.359 1.100 10.809 0.0303 2.3537 0.6857 3812TIP3 H268011 7.372 0.995 10.917 -0.0522 -0.1862 -1.6549 3813TIP3 OH268012 7.157 0.485 0.120 -0.5362 0.3704 -0.1713 3813TIP3 H168013 7.150 0.571 0.080 2.6916 1.3201 1.0042 3813TIP3 H268014 7.153 0.501 0.214 1.5530 -0.5099 0.1177 3814TIP3 OH268015 10.235 0.876 4.901 -0.1374 0.3752 -0.2837 3814TIP3 H168016 10.285 0.827 4.967 0.3508 2.6168 1.1078 3814TIP3 H268017 10.147 0.883 4.938 -0.1069 0.8493 -0.2949 3815TIP3 OH268018 9.255 11.254 9.614 0.0903 -0.5091 0.6004 3815TIP3 H168019 9.248 11.315 9.541 1.2386 0.5552 1.3475 3815TIP3 H268020 9.333 11.201 9.594 0.8600 0.2925 1.3952 3816TIP3 OH268021 3.820 1.513 11.534 -0.5764 0.1112 0.8961 3816TIP3 H168022 3.766 1.590 11.554 -0.3268 0.8335 -0.9999 3816TIP3 H268023 3.909 1.541 11.554 -0.1504 1.3070 -2.0602 3817TIP3 OH268024 6.212 1.251 9.777 0.1998 -0.6738 0.4604 3817TIP3 H168025 6.281 1.222 9.837 -0.0489 -2.0971 0.0883 3817TIP3 H268026 6.132 1.216 9.813 -0.1295 -0.3855 0.0222 3818TIP3 OH268027 7.773 10.068 1.142 0.0851 -0.3111 -0.1379 3818TIP3 H168028 7.858 10.098 1.173 0.6266 -0.2692 -1.5728 3818TIP3 H268029 7.785 9.975 1.123 -0.9846 -1.0042 2.2149 3819TIP3 OH268030 5.405 6.116 11.323 0.5750 0.3242 0.1939 3819TIP3 H168031 5.349 6.162 11.385 1.1893 0.8971 0.3398 3819TIP3 H268032 5.485 6.170 11.318 0.7644 -0.0124 -0.6603 3820TIP3 OH268033 7.840 0.056 9.453 0.0304 -0.1874 -0.2515 3820TIP3 H168034 7.894 0.093 9.383 0.4177 1.1687 0.7202 3820TIP3 H268035 7.759 0.031 9.410 0.5276 -0.0279 -1.3079 3821TIP3 OH268036 6.625 0.408 1.513 0.2175 -0.0034 0.5222 3821TIP3 H168037 6.659 0.335 1.566 0.7198 -1.0549 -1.1737 3821TIP3 H268038 6.568 0.365 1.449 0.1116 1.1768 -0.1867 3822TIP3 OH268039 11.543 9.725 11.294 -0.3543 0.2576 -0.4650 3822TIP3 H168040 11.539 9.661 11.366 0.4036 2.1788 1.4054 3822TIP3 H268041 11.614 9.784 11.319 -0.5738 1.4499 -2.4578 3823TIP3 OH268042 10.243 4.560 11.305 0.4064 -0.6855 0.2557 3823TIP3 H168043 10.298 4.609 11.244 1.3798 -1.5311 0.4290 3823TIP3 H268044 10.154 4.585 11.282 0.7809 -0.5009 -1.0923 3824TIP3 OH268045 8.959 7.053 9.477 0.1223 -0.2286 0.1931 3824TIP3 H168046 8.878 7.077 9.521 -0.4431 -0.6312 -0.5914 3824TIP3 H268047 8.938 6.972 9.431 -0.0317 1.2338 -2.5764 3825TIP3 OH268048 8.922 10.658 10.361 -0.1271 -0.3338 -0.1495 3825TIP3 H168049 8.979 10.595 10.316 0.0045 -0.8143 0.6662 3825TIP3 H268050 8.886 10.608 10.434 0.6312 0.7653 1.0179 3826TIP3 OH268051 5.485 5.324 1.453 0.1962 0.0617 0.0579 3826TIP3 H168052 5.425 5.255 1.426 1.6286 -1.0386 -0.4528 3826TIP3 H268053 5.563 5.311 1.399 1.7171 0.1553 2.1050 3827TIP3 OH268054 8.330 1.704 11.575 -0.6312 -0.4297 -0.0637 3827TIP3 H168055 8.373 1.738 11.653 -1.2353 -1.7008 0.8611 3827TIP3 H268056 8.237 1.724 11.588 -0.7915 -1.0511 -0.2369 3828TIP3 OH268057 3.722 1.127 8.302 -0.2207 -0.0295 0.2339 3828TIP3 H168058 3.640 1.132 8.350 -0.4289 1.9473 -0.2409 3828TIP3 H268059 3.726 1.209 8.251 1.7247 -0.3609 -0.2547 3829TIP3 OH268060 1.824 0.244 2.805 0.1334 0.1850 -0.6400 3829TIP3 H168061 1.875 0.292 2.871 -0.2879 -0.0016 -0.1721 3829TIP3 H268062 1.889 0.196 2.754 0.3556 -0.8630 0.6057 3830TIP3 OH268063 0.341 6.614 11.588 -0.8189 -0.0240 -0.1362 3830TIP3 H168064 0.335 6.658 11.673 -1.1418 1.7531 -1.0247 3830TIP3 H268065 0.250 6.604 11.560 -0.7535 -1.4303 0.1127 3831TIP3 OH268066 0.358 0.954 12.092 0.0836 0.0748 -0.2925 3831TIP3 H168067 0.381 1.042 12.119 -1.8127 0.2070 1.0344 3831TIP3 H268068 0.429 0.928 12.034 1.1625 2.1005 0.0334 3832TIP3 OH268069 7.408 6.039 8.990 -0.2270 -0.1181 0.0100 3832TIP3 H168070 7.334 6.061 8.934 0.6561 0.7375 -0.8601 3832TIP3 H268071 7.480 6.023 8.929 0.5592 0.0626 0.8732 3833TIP3 OH268072 9.121 7.370 2.380 -0.2209 0.1132 -0.3131 3833TIP3 H168073 9.071 7.426 2.322 -0.5237 1.1143 0.8588 3833TIP3 H268074 9.086 7.388 2.467 0.8048 -0.6736 0.2931 3834TIP3 OH268075 5.668 7.631 11.039 -0.5200 -0.3073 0.0271 3834TIP3 H168076 5.730 7.566 11.008 0.4984 0.1901 0.9377 3834TIP3 H268077 5.590 7.618 10.985 0.1643 -1.3281 -0.7522 3835TIP3 OH268078 8.257 3.898 1.612 -0.5218 0.2571 0.0323 3835TIP3 H168079 8.311 3.960 1.661 0.0434 0.5972 -0.9950 3835TIP3 H268080 8.308 3.817 1.612 0.4423 0.8260 -1.6953 3836TIP3 OH268081 8.478 1.817 2.348 -0.0847 0.0416 -0.2509 3836TIP3 H168082 8.500 1.891 2.405 0.4266 1.2358 -1.9372 3836TIP3 H268083 8.555 1.761 2.351 -1.0963 -1.3920 2.3672 3837TIP3 OH268084 0.223 2.668 12.169 -0.6897 0.2886 -0.2545 3837TIP3 H168085 0.271 2.624 12.099 0.0750 -1.9615 1.5503 3837TIP3 H268086 0.258 2.757 12.169 0.7438 -0.2304 -1.4518 3838TIP3 OH268087 0.718 7.707 3.469 0.2857 -0.1046 -0.2646 3838TIP3 H168088 0.677 7.623 3.489 0.9569 -0.4402 -0.2437 3838TIP3 H268089 0.703 7.760 3.547 0.0685 -0.2928 -0.1770 3839TIP3 OH268090 7.539 11.690 0.102 0.4261 -0.0843 -0.0082 3839TIP3 H168091 7.625 11.661 0.132 -0.3151 -0.7080 1.6512 3839TIP3 H268092 7.541 11.679 0.007 1.7168 -1.3562 0.1309 3840TIP3 OH268093 9.803 8.148 3.750 0.4580 -0.1510 -0.3089 3840TIP3 H168094 9.817 8.096 3.829 -1.8126 -0.3543 0.0553 3840TIP3 H268095 9.708 8.143 3.735 0.6224 1.1443 -2.1838 3841TIP3 OH268096 6.316 1.312 2.920 -0.5103 -0.4742 0.1290 3841TIP3 H168097 6.301 1.322 2.826 0.1070 -2.1043 -0.1741 3841TIP3 H268098 6.401 1.354 2.934 -1.5409 1.6739 0.4001 3842TIP3 OH268099 0.566 10.253 1.209 0.2155 -0.1518 0.0213 3842TIP3 H168100 0.512 10.180 1.180 0.8876 -0.3264 -0.8239 3842TIP3 H268101 0.523 10.285 1.288 -0.5718 -0.9023 -0.0941 3843TIP3 OH268102 2.620 0.323 1.104 0.1041 0.4402 0.1260 3843TIP3 H168103 2.604 0.246 1.159 -0.4198 -0.2807 -0.9925 3843TIP3 H268104 2.534 0.362 1.091 -0.0579 -0.3900 -1.5599 3844TIP3 OH268105 6.280 2.546 0.871 -0.3236 0.3115 0.0948 3844TIP3 H168106 6.353 2.541 0.933 0.6636 0.2799 -1.0286 3844TIP3 H268107 6.218 2.479 0.900 -0.7715 1.5285 2.1217 3845TIP3 OH268108 1.479 0.147 9.864 0.2145 -0.2758 -0.3398 3845TIP3 H168109 1.447 0.127 9.952 1.0061 0.2107 0.0684 3845TIP3 H268110 1.400 0.166 9.813 -0.2057 0.0852 0.4361 3846TIP3 OH268111 5.778 8.719 1.145 -0.7228 -0.2603 0.2683 3846TIP3 H168112 5.757 8.626 1.146 -0.7012 -0.2694 1.7669 3846TIP3 H268113 5.712 8.760 1.200 -0.2808 0.5086 0.2432 3847TIP3 OH268114 10.548 7.956 5.304 -0.2077 -0.0071 -0.4988 3847TIP3 H168115 10.500 7.951 5.387 2.2687 -2.2183 0.9527 3847TIP3 H268116 10.484 7.934 5.237 -1.7009 -0.6898 1.0942 3848TIP3 OH268117 8.947 7.145 1.607 0.2713 -0.0192 0.1575 3848TIP3 H168118 8.957 7.150 1.512 0.0676 0.7732 0.1701 3848TIP3 H268119 8.926 7.234 1.634 -0.9475 -0.4797 0.8126 3849TIP3 OH268120 9.892 4.656 10.940 0.0914 0.0423 0.2496 3849TIP3 H168121 9.980 4.685 10.914 0.4935 -1.0387 0.3569 3849TIP3 H268122 9.864 4.722 11.004 0.9108 0.2911 0.3759 3850TIP3 OH268123 10.549 5.604 8.851 -0.2178 0.7252 -0.7955 3850TIP3 H168124 10.454 5.605 8.865 -0.5343 -0.9806 -2.4031 3850TIP3 H268125 10.559 5.622 8.757 0.9470 -0.4839 -0.9332 3851TIP3 OH268126 1.768 6.554 12.468 0.0404 -0.3986 0.4836 3851TIP3 H168127 1.698 6.606 12.509 -0.7098 0.9846 -2.2357 3851TIP3 H268128 1.733 6.465 12.466 -1.0474 0.0019 0.5056 3852TIP3 OH268129 5.683 5.995 10.549 -0.4487 -0.4015 0.1629 3852TIP3 H168130 5.630 6.012 10.627 -0.4082 -0.3808 0.1861 3852TIP3 H268131 5.623 6.007 10.475 -0.6092 -0.8941 0.2090 3853TIP3 OH268132 1.829 9.212 2.572 -0.0534 0.1372 -0.1575 3853TIP3 H168133 1.822 9.118 2.586 -2.3247 0.0432 -1.4133 3853TIP3 H268134 1.906 9.223 2.516 0.1400 -0.9715 -0.1270 3854TIP3 OH268135 11.733 0.878 0.499 -0.3802 0.1632 0.2405 3854TIP3 H168136 11.658 0.927 0.535 -0.8794 -0.0749 -0.4602 3854TIP3 H268137 11.806 0.901 0.557 -1.0102 0.3347 0.9905 3855TIP3 OH268138 0.741 7.281 8.448 0.8102 -0.1202 0.1392 3855TIP3 H168139 0.646 7.270 8.442 0.8011 -0.2152 0.4600 3855TIP3 H268140 0.774 7.254 8.362 0.8089 -2.8404 0.9223 3856TIP3 OH268141 3.725 8.658 3.274 0.2095 -0.6069 0.1637 3856TIP3 H168142 3.638 8.676 3.308 -0.0640 0.8982 -1.1956 3856TIP3 H268143 3.710 8.594 3.204 -0.3191 1.8567 -2.1437 3857TIP3 OH268144 9.140 1.156 11.678 0.4618 0.2530 -0.0737 3857TIP3 H168145 9.129 1.143 11.583 -1.3840 -0.6534 0.2080 3857TIP3 H268146 9.152 1.250 11.688 0.1205 0.4350 -1.1826 3858TIP3 OH268147 8.756 8.524 0.804 -0.0057 0.1796 0.0642 3858TIP3 H168148 8.789 8.608 0.837 -0.9285 1.6938 -2.5340 3858TIP3 H268149 8.724 8.479 0.881 1.3070 1.8500 1.6766 3859TIP3 OH268150 4.043 1.380 10.685 0.0614 0.2055 -0.2795 3859TIP3 H168151 4.098 1.447 10.724 -0.3483 0.4539 -0.1226 3859TIP3 H268152 3.954 1.413 10.695 -0.0954 -0.0575 -0.7941 3860TIP3 OH268153 7.437 2.088 12.864 -0.5462 -0.2254 -0.0903 3860TIP3 H168154 7.481 2.006 12.844 -1.0870 -0.8940 1.3672 3860TIP3 H268155 7.422 2.128 12.778 1.4828 -0.6899 -0.7241 3861TIP3 OH268156 7.246 9.008 0.753 0.3252 -0.5872 0.4314 3861TIP3 H168157 7.262 8.918 0.784 1.0045 -0.5578 0.1661 3861TIP3 H268158 7.271 9.063 0.827 1.7659 -0.5265 -0.0783 3862TIP3 OH268159 5.549 5.105 0.410 -0.3138 0.1187 0.6332 3862TIP3 H168160 5.519 5.014 0.416 -1.6928 0.5750 1.2815 3862TIP3 H268161 5.566 5.118 0.317 -1.0652 -0.5354 0.3859 3863TIP3 OH268162 9.590 3.489 8.786 -0.0795 -0.0944 0.0416 3863TIP3 H168163 9.595 3.394 8.783 -0.2536 -0.1036 0.0549 3863TIP3 H268164 9.535 3.508 8.861 -0.3314 0.0084 -0.1683 3864TIP3 OH268165 10.919 1.230 9.174 0.8413 -0.2254 0.2726 3864TIP3 H168166 10.910 1.271 9.260 0.1546 -0.1979 0.1908 3864TIP3 H268167 10.904 1.137 9.190 -2.9185 0.1456 -0.3297 3865TIP3 OH268168 10.768 6.443 13.005 -0.0500 0.2243 -0.0052 3865TIP3 H168169 10.725 6.399 12.931 -0.2325 2.0884 -1.0882 3865TIP3 H268170 10.859 6.453 12.977 0.6469 -1.7691 1.3648 3866TIP3 OH268171 6.673 3.886 10.420 0.1009 0.0534 -0.3006 3866TIP3 H168172 6.615 3.956 10.450 -2.0145 -0.8323 -2.0062 3866TIP3 H268173 6.735 3.872 10.492 -1.5049 1.4046 1.4304 3867TIP3 OH268174 9.372 1.768 12.271 -0.0351 -0.3602 0.3069 3867TIP3 H168175 9.385 1.800 12.360 -0.0872 -0.4179 0.3363 3867TIP3 H268176 9.289 1.720 12.275 0.9665 -2.1459 0.7358 3868TIP3 OH268177 4.758 1.586 2.817 0.5770 -0.3248 0.1819 3868TIP3 H168178 4.783 1.647 2.885 -0.3132 -1.4958 1.6242 3868TIP3 H268179 4.662 1.583 2.821 0.5614 -1.1255 -0.4571 3869TIP3 OH268180 1.072 2.644 8.830 0.1325 -0.0012 -0.1279 3869TIP3 H168181 1.146 2.595 8.866 -1.2276 -1.1358 1.2345 3869TIP3 H268182 1.098 2.664 8.740 0.9672 -2.8444 -0.6197 3870TIP3 OH268183 11.317 4.579 3.017 -0.1435 0.0171 0.1109 3870TIP3 H168184 11.380 4.508 3.009 -0.8692 -0.6369 0.0915 3870TIP3 H268185 11.346 4.645 2.953 0.4578 -0.3150 0.0402 3871TIP3 OH268186 7.276 1.294 2.980 -0.0735 -0.0646 -0.1464 3871TIP3 H168187 7.291 1.209 2.938 -0.2887 -0.0581 -0.2374 3871TIP3 H268188 7.344 1.300 3.047 -0.8031 -0.8505 0.6899 3872TIP3 OH268189 1.502 3.214 0.457 0.2646 -0.3427 0.4588 3872TIP3 H168190 1.517 3.139 0.515 1.0927 -0.5227 0.0230 3872TIP3 H268191 1.491 3.288 0.516 -1.1326 -0.8799 0.9239 3873TIP3 OH268192 3.254 10.705 12.167 -0.1596 -0.1877 -0.0452 3873TIP3 H168193 3.298 10.686 12.084 1.4852 1.4167 0.3921 3873TIP3 H268194 3.325 10.728 12.227 -1.3688 -0.6816 1.6461 3874TIP3 OH268195 6.043 9.715 11.812 0.2024 -0.0361 0.5386 3874TIP3 H168196 6.135 9.742 11.817 -0.1522 1.1769 0.7731 3874TIP3 H268197 6.017 9.701 11.903 0.2965 -0.9064 0.4366 3875TIP3 OH268198 2.905 5.551 0.160 0.1341 -0.2777 0.2358 3875TIP3 H168199 2.873 5.640 0.143 0.5590 -0.2399 -0.4181 3875TIP3 H268200 2.978 5.563 0.220 -1.1106 -0.3751 1.8215 3876TIP3 OH268201 11.705 7.022 3.379 0.2891 -0.3612 -0.9034 3876TIP3 H168202 11.645 7.041 3.307 -0.0979 -0.5588 -0.6380 3876TIP3 H268203 11.650 7.022 3.457 0.7935 0.3633 -0.5388 3877TIP3 OH268204 5.847 3.706 3.054 -0.1569 -0.8879 0.4517 3877TIP3 H168205 5.844 3.684 3.147 -2.0421 1.6593 1.1293 3877TIP3 H268206 5.779 3.652 3.014 -1.4113 0.0999 1.1678 3878TIP3 OH268207 3.271 10.025 4.550 -0.0490 0.3116 -0.1175 3878TIP3 H168208 3.298 10.116 4.544 0.5475 0.1608 0.1939 3878TIP3 H268209 3.203 10.015 4.483 -1.1894 1.3509 0.8464 3879TIP3 OH268210 9.514 0.324 4.955 0.1252 0.1050 0.5536 3879TIP3 H168211 9.419 0.337 4.954 -0.6127 -3.0390 4.2685 3879TIP3 H268212 9.543 0.367 5.035 1.2902 -1.2638 0.9123 3880TIP3 OH268213 3.333 6.748 4.712 -0.4560 0.3652 -0.1950 3880TIP3 H168214 3.415 6.709 4.741 0.2345 2.3881 0.7518 3880TIP3 H268215 3.289 6.678 4.663 1.5522 -0.9390 -0.2463 3881TIP3 OH268216 10.899 7.801 2.296 -0.6733 -0.1256 0.4304 3881TIP3 H168217 10.865 7.864 2.234 0.7525 -1.5757 -1.9617 3881TIP3 H268218 10.989 7.830 2.314 0.1790 -1.6480 -1.0990 3882TIP3 OH268219 5.033 8.104 12.863 -0.4272 0.7073 0.2534 3882TIP3 H168220 5.049 8.071 12.774 -1.1126 0.3765 0.2392 3882TIP3 H268221 4.941 8.132 12.861 -0.9677 -0.8445 1.2992 3883TIP3 OH268222 8.886 8.861 12.105 0.2192 -0.4521 -0.8958 3883TIP3 H168223 8.950 8.865 12.033 0.8351 0.1483 -0.3385 3883TIP3 H268224 8.806 8.830 12.065 -0.0366 1.7928 -2.2792 3884TIP3 OH268225 5.352 8.754 11.120 0.7560 -0.1204 -0.0926 3884TIP3 H168226 5.276 8.807 11.142 -0.1123 -1.3896 0.0507 3884TIP3 H268227 5.397 8.741 11.204 -0.9799 -2.5352 0.5728 3885TIP3 OH268228 0.897 9.525 2.707 0.6103 -0.7549 -0.4142 3885TIP3 H168229 0.978 9.576 2.705 0.1628 -0.0069 -2.3930 3885TIP3 H268230 0.926 9.434 2.700 1.3084 -0.5207 -0.7131 3886TIP3 OH268231 2.630 4.261 12.344 0.0683 -0.3118 -0.3627 3886TIP3 H168232 2.682 4.243 12.422 -0.4333 -0.3670 -0.0373 3886TIP3 H268233 2.565 4.191 12.341 -0.7894 0.4468 -0.0599 3887TIP3 OH268234 2.514 2.993 3.321 0.1335 -0.0898 -0.0992 3887TIP3 H168235 2.587 2.958 3.271 -0.1872 -0.8796 -0.0379 3887TIP3 H268236 2.540 2.982 3.413 -0.7897 -2.0786 -0.0285 3888TIP3 OH268237 8.783 5.712 4.216 0.4530 -0.2684 -0.3709 3888TIP3 H168238 8.731 5.700 4.295 0.3508 -0.6900 -0.5004 3888TIP3 H268239 8.727 5.762 4.157 0.3954 -0.2587 -0.3068 3889TIP3 OH268240 6.383 4.725 1.857 -0.3969 0.0313 -0.1530 3889TIP3 H168241 6.422 4.653 1.906 1.8756 0.8099 -0.6759 3889TIP3 H268242 6.358 4.687 1.773 0.8116 -0.1904 -0.4326 3890TIP3 OH268243 2.334 10.480 11.955 -0.1044 0.2042 0.0377 3890TIP3 H168244 2.380 10.470 11.871 -1.4714 0.8295 -0.8161 3890TIP3 H268245 2.262 10.417 11.950 0.2215 -0.2716 1.0689 3891TIP3 OH268246 11.391 11.105 12.083 -0.2258 -0.2880 0.0439 3891TIP3 H168247 11.389 11.016 12.049 -1.7487 -1.0253 1.9316 3891TIP3 H268248 11.382 11.160 12.005 -0.5483 -1.7968 -1.0244 3892TIP3 OH268249 6.012 3.169 11.340 0.7079 -0.1239 0.5029 3892TIP3 H168250 6.037 3.204 11.254 -0.7343 0.5251 0.3182 3892TIP3 H268251 5.958 3.092 11.319 -3.3355 2.4034 0.5572 3893TIP3 OH268252 7.463 3.931 4.505 0.1999 -0.1159 0.4878 3893TIP3 H168253 7.542 3.877 4.501 0.1303 -0.1540 -0.6259 3893TIP3 H268254 7.419 3.904 4.585 -0.2646 -2.3249 -0.4415 3894TIP3 OH268255 8.105 5.509 4.176 -0.1546 -0.3946 -0.0340 3894TIP3 H168256 8.171 5.577 4.192 -0.0023 -0.1989 -1.3689 3894TIP3 H268257 8.104 5.457 4.256 3.7448 -2.2299 -0.9063 3895TIP3 OH268258 7.329 7.095 10.975 0.0592 -0.5084 0.5056 3895TIP3 H168259 7.281 7.109 11.056 -2.8025 -0.9456 -1.0088 3895TIP3 H268260 7.370 7.009 10.985 -2.0502 -1.5326 0.7052 3896TIP3 OH268261 6.387 6.301 2.824 -0.1450 -0.0483 -0.0419 3896TIP3 H168262 6.479 6.293 2.847 0.0816 1.0765 -0.4714 3896TIP3 H268263 6.342 6.312 2.907 0.1615 -0.1874 0.1436 3897TIP3 OH268264 2.943 9.210 3.259 -0.2185 0.1982 0.4625 3897TIP3 H168265 2.997 9.140 3.222 -2.3019 -0.9797 -0.5299 3897TIP3 H268266 2.994 9.289 3.245 0.4977 -0.6097 -2.1481 3898TIP3 OH268267 8.307 3.763 9.769 0.2898 -0.1700 0.1522 3898TIP3 H168268 8.261 3.754 9.685 1.1402 1.1755 -0.4874 3898TIP3 H268269 8.266 3.697 9.825 -2.9312 1.3810 -0.1361 3899TIP3 OH268270 2.760 6.075 9.100 0.0678 -0.1428 -0.3849 3899TIP3 H168271 2.725 6.140 9.161 0.2434 -0.0332 -0.3985 3899TIP3 H268272 2.752 5.992 9.146 -0.9653 -0.2279 -0.7094 3900TIP3 OH268273 1.915 10.965 8.957 -0.4382 0.3231 -0.0050 3900TIP3 H168274 1.869 10.920 8.886 -0.5381 0.1335 0.1762 3900TIP3 H268275 1.854 11.033 8.986 -0.2820 0.5810 -0.2889 3901TIP3 OH268276 7.333 2.349 9.523 0.2415 0.7309 0.4721 3901TIP3 H168277 7.275 2.351 9.600 0.7801 0.3326 0.8906 3901TIP3 H268278 7.383 2.268 9.532 -3.5131 -2.4774 -3.1531 3902TIP3 OH268279 8.184 9.484 2.494 -0.3266 -0.6017 -0.4307 3902TIP3 H168280 8.188 9.565 2.442 0.1855 -0.2940 0.0736 3902TIP3 H268281 8.141 9.421 2.437 -0.6434 0.0020 -0.8719 3903TIP3 OH268282 11.794 6.323 8.168 0.0964 -0.0607 0.1863 3903TIP3 H168283 11.704 6.294 8.181 0.2378 -0.2626 0.7197 3903TIP3 H268284 11.847 6.255 8.208 0.4786 0.2173 0.1555 3904TIP3 OH268285 8.804 3.199 1.480 0.3964 -0.3462 1.0007 3904TIP3 H168286 8.838 3.151 1.405 -0.0267 -0.2537 0.7459 3904TIP3 H268287 8.713 3.168 1.489 0.5174 -0.5404 1.6214 3905TIP3 OH268288 4.016 3.552 1.929 -0.0734 0.1486 0.1184 3905TIP3 H168289 4.020 3.475 1.986 1.3441 0.1844 0.1087 3905TIP3 H268290 4.069 3.618 1.974 0.6129 0.3606 -0.9617 3906TIP3 OH268291 8.015 9.670 0.278 0.1351 -0.0987 -0.2246 3906TIP3 H168292 8.037 9.761 0.295 0.6059 -0.2011 -0.2732 3906TIP3 H268293 7.921 9.665 0.294 0.4022 -0.0214 1.6857 3907TIP3 OH268294 5.342 5.311 0.129 0.4229 0.4529 -0.1085 3907TIP3 H168295 5.388 5.360 0.196 1.5258 0.3696 -0.7749 3907TIP3 H268296 5.270 5.367 0.103 1.5479 1.6579 -0.7244 3908TIP3 OH268297 10.822 8.449 12.489 0.1185 -0.7927 -0.5207 3908TIP3 H168298 10.835 8.401 12.407 -0.1414 -0.0850 -0.9814 3908TIP3 H268299 10.905 8.438 12.536 0.5034 -0.6760 -1.1537 3909TIP3 OH268300 9.548 0.058 12.805 -0.4039 0.1783 0.3519 3909TIP3 H168301 9.483 0.070 12.874 0.6925 1.0082 1.2771 3909TIP3 H268302 9.622 0.015 12.848 0.2615 0.6078 -0.3244 3910TIP3 OH268303 2.396 6.228 3.027 0.4357 -0.1575 0.1096 3910TIP3 H168304 2.330 6.292 3.001 0.1169 -0.4251 0.2578 3910TIP3 H268305 2.399 6.167 2.954 0.0677 -0.4952 0.3708 3911TIP3 OH268306 5.304 5.318 9.183 0.3426 -0.1837 0.2954 3911TIP3 H168307 5.231 5.378 9.200 1.7121 2.3174 -1.9622 3911TIP3 H268308 5.369 5.341 9.250 0.2629 -0.2009 0.3787 3912TIP3 OH268309 8.106 6.160 2.423 0.0794 0.3764 0.0492 3912TIP3 H168310 8.057 6.089 2.464 -0.0603 0.3633 -0.1432 3912TIP3 H268311 8.105 6.140 2.330 1.6650 -0.3814 0.1657 3913TIP3 OH268312 5.730 11.223 9.993 -0.5134 -0.0101 -0.4244 3913TIP3 H168313 5.686 11.215 10.078 -0.6603 -0.6414 -0.5587 3913TIP3 H268314 5.693 11.303 9.955 -0.9471 -0.0964 -0.1885 3914TIP3 OH268315 0.129 9.071 0.661 0.3120 0.5844 -0.3638 3914TIP3 H168316 0.060 9.046 0.721 1.1885 0.5964 0.6798 3914TIP3 H268317 0.192 9.120 0.715 1.1251 0.5807 -1.2737 3915TIP3 OH268318 2.452 4.756 3.057 -0.1367 0.0253 0.5192 3915TIP3 H168319 2.366 4.737 3.020 -0.1694 -1.0410 1.1063 3915TIP3 H268320 2.437 4.827 3.119 -0.9287 -1.2149 1.8221 3916TIP3 OH268321 7.891 0.544 0.495 -0.7032 -0.2962 0.3946 3916TIP3 H168322 7.932 0.612 0.441 -0.1921 -3.2262 -3.3508 3916TIP3 H268323 7.798 0.548 0.471 -0.9528 0.0677 1.3894 3917TIP3 OH268324 7.426 10.216 9.786 0.2866 0.4200 -0.2388 3917TIP3 H168325 7.362 10.277 9.750 1.3614 1.4976 -0.3936 3917TIP3 H268326 7.386 10.130 9.774 -1.7427 1.1266 0.9940 3918TIP3 OH268327 9.263 8.159 9.169 -0.1514 0.1487 0.6779 3918TIP3 H168328 9.257 8.232 9.230 1.1050 -0.2581 1.3273 3918TIP3 H268329 9.179 8.113 9.177 -0.5571 0.9372 1.0091 3919TIP3 OH268330 5.020 6.155 1.123 -0.1342 0.1935 -0.4064 3919TIP3 H168331 4.963 6.086 1.090 1.3847 -0.5082 -1.6722 3919TIP3 H268332 5.077 6.177 1.050 0.9781 1.1394 0.6949 3920TIP3 OH268333 0.844 5.648 2.633 0.1447 -0.3268 0.3330 3920TIP3 H168334 0.805 5.596 2.703 -2.4976 -0.6681 -1.2350 3920TIP3 H268335 0.909 5.590 2.593 -0.0894 -1.0284 0.9555 3921TIP3 OH268336 7.450 3.593 1.591 -0.4360 0.2498 -0.3332 3921TIP3 H168337 7.468 3.505 1.624 -0.2847 -0.6408 -2.6288 3921TIP3 H268338 7.367 3.585 1.544 -1.3869 1.8145 0.9477 3922TIP3 OH268339 3.480 9.906 4.690 0.0212 -0.4110 -0.7942 3922TIP3 H168340 3.407 9.963 4.664 1.2086 1.2716 -0.6001 3922TIP3 H268341 3.460 9.880 4.780 -0.1192 0.4004 -0.5875 3923TIP3 OH268342 3.172 8.742 7.983 -0.1246 -0.2404 0.1968 3923TIP3 H168343 3.227 8.778 7.914 -0.9673 2.0314 0.6118 3923TIP3 H268344 3.085 8.780 7.966 -0.5928 -0.5016 1.8665 3924TIP3 OH268345 9.779 1.018 9.866 0.0844 -0.5464 -0.0594 3924TIP3 H168346 9.740 0.967 9.937 0.5420 -1.0875 -0.1907 3924TIP3 H268347 9.873 1.007 9.877 0.2870 1.7398 0.9830 3925TIP3 OH268348 9.745 2.272 0.861 0.0888 -0.4057 0.0842 3925TIP3 H168349 9.653 2.285 0.837 0.2477 1.9430 0.4186 3925TIP3 H268350 9.746 2.283 0.956 0.8220 0.6465 -0.0263 3926TIP3 OH268351 2.978 10.130 2.043 0.2251 -0.0873 0.5823 3926TIP3 H168352 3.005 10.207 1.993 0.2683 -0.7376 -0.4160 3926TIP3 H268353 3.055 10.073 2.042 -0.5297 -1.1093 -0.6093 3927TIP3 OH268354 10.299 11.092 4.117 -0.2858 0.0496 -0.1809 3927TIP3 H168355 10.315 11.115 4.026 2.4228 0.4326 0.3051 3927TIP3 H268356 10.325 11.169 4.167 -1.4982 -0.2360 0.9637 3928TIP3 OH268357 0.460 7.207 0.725 -0.3798 0.2964 0.3176 3928TIP3 H168358 0.499 7.134 0.774 -1.3927 -0.9142 -0.6130 3928TIP3 H268359 0.410 7.165 0.655 0.7576 1.9471 -1.6034 3929TIP3 OH268360 10.860 5.353 10.237 -0.0542 -0.2002 0.3512 3929TIP3 H168361 10.816 5.291 10.178 -0.0826 0.0878 0.0678 3929TIP3 H268362 10.789 5.402 10.279 -0.1007 -1.3398 1.6776 3930TIP3 OH268363 7.683 8.223 3.435 -0.1716 0.5142 -0.2525 3930TIP3 H168364 7.663 8.238 3.342 -2.6128 -0.0533 0.1015 3930TIP3 H268365 7.747 8.152 3.435 -0.4530 0.2438 -1.5017 3931TIP3 OH268366 8.498 0.836 3.484 -0.0284 -0.2441 -0.4146 3931TIP3 H168367 8.536 0.918 3.515 -1.4234 -0.0174 0.8045 3931TIP3 H268368 8.574 0.784 3.456 0.8115 1.8636 -2.3878 3932TIP3 OH268369 2.938 2.395 8.951 0.0359 -0.0616 -0.1023 3932TIP3 H168370 2.929 2.390 9.046 1.2084 -0.2125 0.0156 3932TIP3 H268371 2.874 2.331 8.918 0.0071 -0.4083 0.6048 3933TIP3 OH268372 0.982 5.521 9.065 -0.0778 0.0815 -0.3909 3933TIP3 H168373 1.025 5.454 9.011 -1.8260 -0.7341 -0.8404 3933TIP3 H268374 1.030 5.519 9.147 -0.8597 -2.7125 0.1087 3934TIP3 OH268375 6.660 6.275 3.821 -0.3048 0.5503 0.9406 3934TIP3 H168376 6.746 6.257 3.859 -0.3281 1.5382 1.4941 3934TIP3 H268377 6.600 6.221 3.873 0.0331 -0.7238 0.0705 3935TIP3 OH268378 0.056 3.964 1.393 -0.5690 0.2228 0.3469 3935TIP3 H168379 0.102 4.043 1.364 -0.2396 0.5348 1.6526 3935TIP3 H268380 0.002 3.939 1.318 -0.4070 1.4782 -0.2181 3936TIP3 OH268381 4.338 1.701 1.155 0.3515 0.1597 -0.2085 3936TIP3 H168382 4.322 1.767 1.222 1.2304 2.4260 -2.0761 3936TIP3 H268383 4.269 1.717 1.090 1.8071 0.7577 -1.6932 3937TIP3 OH268384 10.314 7.252 0.311 0.3978 -0.4130 -0.4247 3937TIP3 H168385 10.394 7.216 0.274 0.8785 1.1539 -0.9878 3937TIP3 H268386 10.339 7.284 0.397 0.2393 -0.4277 -0.3714 3938TIP3 OH268387 11.856 8.719 12.536 0.6110 -0.0101 -0.2106 3938TIP3 H168388 11.892 8.804 12.563 -1.5665 0.3846 1.7182 3938TIP3 H268389 11.767 8.739 12.507 -0.0213 -1.6309 0.5254 3939TIP3 OH268390 8.938 1.154 12.751 0.1713 0.1695 0.0949 3939TIP3 H168391 8.884 1.090 12.706 0.8343 1.3002 -2.4534 3939TIP3 H268392 8.878 1.225 12.773 -0.1463 -0.3730 1.0519 3940TIP3 OH268393 4.027 0.597 8.119 -0.2866 0.2106 -0.0397 3940TIP3 H168394 4.064 0.548 8.046 -0.5594 -1.0425 0.6491 3940TIP3 H268395 3.954 0.646 8.080 0.8331 1.1612 -1.0003 3941TIP3 OH268396 1.844 2.310 0.472 -0.1173 -0.6521 0.4502 3941TIP3 H168397 1.815 2.234 0.522 1.2940 0.4461 3.1519 3941TIP3 H268398 1.849 2.279 0.381 -1.0975 -3.2837 1.2082 3942TIP3 OH268399 9.284 9.449 8.925 -0.0878 0.0380 -0.0997 3942TIP3 H168400 9.212 9.459 8.987 0.3175 -1.1015 0.5838 3942TIP3 H268401 9.363 9.466 8.976 0.2315 -0.6356 -0.3567 3943TIP3 OH268402 3.640 1.817 12.991 0.1168 -0.4883 0.5027 3943TIP3 H168403 3.607 1.893 12.943 -0.6170 -0.7743 0.5474 3943TIP3 H268404 3.680 1.854 13.069 1.2561 -0.0263 -0.2751 3944TIP3 OH268405 3.541 2.218 1.375 0.3965 -0.1715 0.4659 3944TIP3 H168406 3.529 2.213 1.280 1.0853 0.7726 0.3190 3944TIP3 H268407 3.625 2.262 1.386 -1.1251 2.7012 1.5136 3945TIP3 OH268408 10.241 6.130 3.790 -0.0140 -0.1131 0.3425 3945TIP3 H168409 10.164 6.170 3.831 0.5969 1.8864 -0.3448 3945TIP3 H268410 10.245 6.169 3.703 2.7281 1.2120 0.9478 3946TIP3 OH268411 10.567 5.145 10.963 0.3610 0.6268 0.1712 3946TIP3 H168412 10.595 5.155 11.054 -0.2487 1.4995 0.2693 3946TIP3 H268413 10.488 5.091 10.969 0.9129 -0.2071 0.0595 3947TIP3 OH268414 9.474 3.505 3.253 0.2175 -0.1412 -0.3448 3947TIP3 H168415 9.485 3.600 3.247 1.1014 -0.2070 0.0529 3947TIP3 H268416 9.385 3.493 3.286 -1.5118 0.4454 -4.2524 3948TIP3 OH268417 11.275 4.946 10.275 0.3929 -0.3491 0.2945 3948TIP3 H168418 11.247 4.858 10.302 0.5805 -0.4081 0.3015 3948TIP3 H268419 11.193 4.994 10.262 0.2513 0.3888 3.2162 3949TIP3 OH268420 4.992 10.078 11.029 0.1329 -0.9915 -0.2479 3949TIP3 H168421 4.902 10.085 11.059 -0.7764 -1.5037 -2.6403 3949TIP3 H268422 4.995 9.996 10.980 1.1011 0.3471 -2.5927 3950TIP3 OH268423 10.416 10.606 9.665 -0.1987 0.2290 -0.0399 3950TIP3 H168424 10.351 10.601 9.735 -0.0958 1.0770 0.1363 3950TIP3 H268425 10.390 10.540 9.602 0.2612 -1.2520 1.2691 3951TIP3 OH268426 9.066 3.054 12.844 0.3013 -0.0225 0.8987 3951TIP3 H168427 9.038 3.137 12.805 0.2662 -0.0305 0.9067 3951TIP3 H268428 9.091 3.078 12.934 2.0006 0.3036 0.3794 3952TIP3 OH268429 3.249 9.787 2.765 -0.1516 0.1734 0.0528 3952TIP3 H168430 3.235 9.695 2.787 -1.5104 0.3332 -0.0570 3952TIP3 H268431 3.309 9.819 2.832 -2.0856 -0.0264 1.9832 3953TIP3 OH268432 7.626 8.306 2.819 0.0676 0.5831 -0.0431 3953TIP3 H168433 7.643 8.371 2.887 -0.5288 -0.6270 1.3048 3953TIP3 H268434 7.536 8.324 2.790 -1.0601 -1.1415 2.1277 3954TIP3 OH268435 7.914 11.137 4.119 -0.0900 0.4372 -0.1746 3954TIP3 H168436 7.837 11.183 4.085 -0.9462 -0.5793 0.3183 3954TIP3 H268437 7.986 11.200 4.110 -0.9095 1.2942 -0.9436 3955TIP3 OH268438 10.878 2.280 9.880 0.3200 -0.2888 -0.1389 3955TIP3 H168439 10.855 2.365 9.843 -0.7956 0.4247 2.0444 3955TIP3 H268440 10.804 2.257 9.937 0.9870 -2.3205 -0.0100 3956TIP3 OH268441 0.982 11.104 5.127 -0.4383 -0.1206 -0.0692 3956TIP3 H168442 0.993 11.075 5.218 -1.0451 0.9194 0.3459 3956TIP3 H268443 0.929 11.183 5.133 0.8217 0.8478 -1.2228 3957TIP3 OH268444 11.174 10.993 12.637 0.3762 -0.3330 -0.0835 3957TIP3 H168445 11.093 11.008 12.589 1.7924 -0.2846 -2.6663 3957TIP3 H268446 11.172 10.901 12.661 -1.7779 0.3221 2.7594 3958TIP3 OH268447 1.171 8.258 9.790 0.0455 0.0768 0.0978 3958TIP3 H168448 1.249 8.228 9.837 1.1547 2.6273 0.0648 3958TIP3 H268449 1.099 8.246 9.851 0.3695 -2.4737 0.0808 3959TIP3 OH268450 5.507 9.480 0.970 -0.3026 0.0044 0.1645 3959TIP3 H168451 5.475 9.444 0.887 1.4252 -1.4099 0.0454 3959TIP3 H268452 5.563 9.553 0.945 2.9506 -2.4514 -0.2769 3960TIP3 OH268453 6.227 0.235 1.828 -0.7235 0.8598 0.4995 3960TIP3 H168454 6.232 0.140 1.841 2.5637 1.0859 1.8942 3960TIP3 H268455 6.219 0.270 1.916 1.1125 1.8981 0.3075 3961TIP3 OH268456 2.118 3.304 2.020 0.1578 0.6349 -0.0264 3961TIP3 H168457 2.115 3.364 1.946 -0.6697 0.4308 -0.1740 3961TIP3 H268458 2.119 3.360 2.097 -0.4444 0.8438 -0.1662 3962TIP3 OH268459 5.645 5.092 3.496 0.2215 -0.0355 -0.0292 3962TIP3 H168460 5.579 5.036 3.455 1.6574 -1.0113 -1.1071 3962TIP3 H268461 5.594 5.150 3.554 -1.4504 -1.4860 0.0541 3963TIP3 OH268462 1.836 3.721 0.162 0.3755 1.1461 0.2000 3963TIP3 H168463 1.769 3.656 0.141 1.4110 -0.7806 2.4455 3963TIP3 H268464 1.786 3.798 0.189 -0.8920 0.6175 -0.5030 3964TIP3 OH268465 9.892 1.103 11.913 -0.2737 0.2583 0.1271 3964TIP3 H168466 9.798 1.087 11.917 -0.2221 -0.4532 -0.9296 3964TIP3 H268467 9.931 1.023 11.949 -0.0749 0.9308 1.4285 3965TIP3 OH268468 3.961 8.062 9.955 -0.2651 0.4043 -0.2092 3965TIP3 H168469 4.012 8.017 10.022 -0.6260 1.0987 0.5406 3965TIP3 H268470 3.870 8.051 9.981 -0.6483 -1.8452 -2.1713 3966TIP3 OH268471 5.100 4.344 11.992 -0.0015 0.4393 -0.0788 3966TIP3 H168472 5.169 4.301 11.942 0.4969 0.7620 0.3170 3966TIP3 H268473 5.020 4.300 11.966 0.3166 0.2681 -0.7793 3967TIP3 OH268474 11.437 0.699 2.599 -0.1527 0.1569 0.6332 3967TIP3 H168475 11.354 0.658 2.626 -1.3445 0.0422 -2.7495 3967TIP3 H268476 11.416 0.792 2.589 0.4186 0.3000 0.7382 3968TIP3 OH268477 1.456 5.840 11.364 -0.4325 1.2092 -0.2920 3968TIP3 H168478 1.539 5.851 11.317 0.0098 0.4818 0.2962 3968TIP3 H268479 1.414 5.765 11.321 0.1726 0.2612 0.7162 3969TIP3 OH268480 9.674 10.701 1.573 -0.8688 0.1651 -0.3941 3969TIP3 H168481 9.605 10.670 1.632 -1.1049 -0.0466 -0.7784 3969TIP3 H268482 9.738 10.630 1.572 -0.9626 0.0809 -0.5469 3970TIP3 OH268483 8.387 8.376 11.833 0.1021 -0.3896 -0.7129 3970TIP3 H168484 8.420 8.355 11.921 -0.8340 1.8534 0.2330 3970TIP3 H268485 8.457 8.428 11.794 -0.2811 0.2460 -0.5555 3971TIP3 OH268486 0.664 5.230 0.940 0.2221 0.0125 -0.0264 3971TIP3 H168487 0.679 5.304 0.998 -0.4339 0.0976 0.0431 3971TIP3 H268488 0.592 5.258 0.884 0.7715 -0.1095 -0.8205 3972TIP3 OH268489 4.592 7.197 0.762 0.4781 -0.3716 0.1921 3972TIP3 H168490 4.512 7.145 0.754 -0.2890 0.8588 -0.5933 3972TIP3 H268491 4.561 7.285 0.782 1.5299 0.4221 -1.4245 3973TIP3 OH268492 6.557 1.179 1.143 -0.3558 -1.2442 0.0634 3973TIP3 H168493 6.502 1.257 1.134 -0.3216 -1.1981 0.2581 3973TIP3 H268494 6.589 1.162 1.054 0.6931 -0.2699 0.2334 3974TIP3 OH268495 6.661 0.250 10.976 -0.6655 -0.1213 -0.5917 3974TIP3 H168496 6.580 0.283 11.013 -1.3871 -0.5725 -1.7201 3974TIP3 H268497 6.634 0.180 10.916 0.4803 0.1766 -1.4988 3975TIP3 OH268498 11.627 10.279 4.598 -0.7561 0.5583 -0.0665 3975TIP3 H168499 11.544 10.257 4.640 -0.5831 0.5020 0.2444 3975TIP3 H268500 11.690 10.217 4.634 -0.1553 1.8606 1.1925 3976TIP3 OH268501 1.302 11.163 3.238 0.0190 0.1557 0.3904 3976TIP3 H168502 1.217 11.118 3.240 -0.4439 0.8883 -1.3339 3976TIP3 H268503 1.302 11.217 3.317 -0.9148 -0.2340 0.6696 3977TIP3 OH268504 1.565 0.662 0.383 -0.0084 -0.2830 -0.2707 3977TIP3 H168505 1.500 0.718 0.339 -0.7582 -1.2586 -0.4479 3977TIP3 H268506 1.515 0.618 0.452 0.6479 -0.4815 0.0823 3978TIP3 OH268507 0.119 0.727 3.290 0.2650 -0.5147 0.4305 3978TIP3 H168508 0.060 0.720 3.364 -1.1840 -0.4090 -0.6712 3978TIP3 H268509 0.061 0.737 3.214 1.7165 0.4470 -0.5980 3979TIP3 OH268510 11.162 4.060 9.903 0.4437 0.1254 0.0426 3979TIP3 H168511 11.139 4.121 9.973 0.1530 1.5107 -1.2087 3979TIP3 H268512 11.250 4.085 9.877 0.6679 -0.5836 0.1131 3980TIP3 OH268513 8.610 2.615 4.011 -0.0665 -0.1843 -0.4717 3980TIP3 H168514 8.654 2.698 4.029 -1.1031 0.4414 -0.6705 3980TIP3 H268515 8.662 2.549 4.055 2.4200 0.1673 -2.6595 3981TIP3 OH268516 11.860 5.302 0.807 -0.0778 0.0255 0.0999 3981TIP3 H168517 11.885 5.346 0.726 -0.8841 -1.4489 -0.9980 3981TIP3 H268518 11.916 5.225 0.812 -0.3335 -0.1305 0.7205 3982TIP3 OH268519 2.081 3.100 1.045 0.5216 0.0004 -0.5544 3982TIP3 H168520 2.034 3.182 1.027 0.0443 0.0822 0.8556 3982TIP3 H268521 2.013 3.033 1.042 0.4175 0.0161 0.7521 3983TIP3 OH268522 7.850 2.388 9.855 0.2722 0.2592 -0.2038 3983TIP3 H168523 7.902 2.373 9.935 1.4433 1.0648 -0.7745 3983TIP3 H268524 7.835 2.301 9.819 -3.1305 -0.5119 2.5424 3984TIP3 OH268525 7.163 10.192 3.357 -0.6436 -0.0502 0.0089 3984TIP3 H168526 7.195 10.162 3.442 -1.2044 -0.2350 0.1649 3984TIP3 H268527 7.237 10.237 3.317 -0.2029 -0.4624 0.3538 3985TIP3 OH268528 5.555 1.933 9.220 -0.5212 -0.4098 0.3995 3985TIP3 H168529 5.584 2.005 9.275 0.0726 -0.7877 0.5932 3985TIP3 H268530 5.541 1.973 9.134 -1.8755 0.2645 0.9101 3986TIP3 OH268531 0.330 3.628 9.535 -0.2412 -0.3522 -0.3811 3986TIP3 H168532 0.290 3.541 9.538 -1.6666 0.1583 -2.3512 3986TIP3 H268533 0.296 3.673 9.613 0.6090 -1.5540 0.7210 3987TIP3 OH268534 2.740 8.871 12.720 0.5702 -0.1808 -0.3162 3987TIP3 H168535 2.835 8.871 12.709 0.5474 0.3013 -0.5543 3987TIP3 H268536 2.723 8.806 12.788 1.0816 -0.1760 -0.1820 3988TIP3 OH268537 10.596 8.944 9.549 0.8004 0.8423 -0.1491 3988TIP3 H168538 10.558 8.946 9.637 -0.9246 0.2098 -0.8353 3988TIP3 H268539 10.690 8.934 9.564 0.2955 -3.0287 1.6716 3989TIP3 OH268540 10.681 3.126 3.371 0.1548 0.2035 0.0640 3989TIP3 H168541 10.764 3.157 3.409 0.1104 1.0715 -0.5094 3989TIP3 H268542 10.708 3.067 3.300 0.2572 -0.3164 0.5271 3990TIP3 OH268543 4.770 10.119 1.646 0.0857 0.3397 -0.3733 3990TIP3 H168544 4.695 10.139 1.589 -0.0852 -1.1312 -0.6851 3990TIP3 H268545 4.829 10.067 1.592 -0.0109 -0.9583 0.7320 3991TIP3 OH268546 11.732 3.099 2.304 0.1379 -0.0804 -0.0596 3991TIP3 H168547 11.680 3.043 2.246 2.0710 -2.0087 -0.0378 3991TIP3 H268548 11.822 3.084 2.278 0.8317 2.1202 0.8191 3992TIP3 OH268549 6.916 0.605 1.215 -0.0230 0.0299 -0.1629 3992TIP3 H168550 6.897 0.513 1.231 0.2169 -0.2471 -1.3842 3992TIP3 H268551 6.837 0.651 1.245 -0.5027 -0.6521 -0.3431 3993TIP3 OH268552 2.750 2.596 9.498 0.0452 -0.1917 0.1065 3993TIP3 H168553 2.702 2.678 9.483 -1.5298 -0.6850 1.9630 3993TIP3 H268554 2.682 2.530 9.505 1.1986 -1.4018 0.2174 3994TIP3 OH268555 11.225 5.840 2.244 -0.4918 0.0234 -0.0171 3994TIP3 H168556 11.219 5.921 2.194 2.5412 -0.3831 -1.2501 3994TIP3 H268557 11.256 5.868 2.331 -0.8281 0.2944 0.0172 3995TIP3 OH268558 5.689 8.540 0.269 -0.1117 0.0905 0.4167 3995TIP3 H168559 5.750 8.613 0.257 1.2523 -1.0763 -0.0294 3995TIP3 H268560 5.626 8.551 0.198 0.6927 0.2635 -0.2977 3996TIP3 OH268561 4.007 5.996 12.808 -0.5784 0.1200 0.2416 3996TIP3 H168562 3.962 6.017 12.727 -0.5600 -2.6737 -0.6006 3996TIP3 H268563 4.073 6.065 12.818 -0.9984 0.8708 -1.7638 3997TIP3 OH268564 9.625 10.567 2.594 -0.2461 -0.3530 0.0909 3997TIP3 H168565 9.719 10.569 2.612 -0.5597 2.9044 2.2802 3997TIP3 H268566 9.610 10.640 2.534 -1.4976 -0.0249 0.7648 3998TIP3 OH268567 1.029 0.218 3.665 0.4503 0.1970 -0.1974 3998TIP3 H168568 0.977 0.241 3.587 2.7018 -0.3798 -1.9810 3998TIP3 H268569 0.987 0.265 3.737 -1.4816 1.1040 -1.8262 3999TIP3 OH268570 0.630 2.060 10.517 -0.3731 0.0578 0.1486 3999TIP3 H168571 0.725 2.050 10.526 -0.4733 -0.9106 0.2055 3999TIP3 H268572 0.608 2.128 10.581 0.2013 -0.1312 0.5619 4000TIP3 OH268573 3.118 8.431 9.687 -0.6003 0.0464 -0.0016 4000TIP3 H168574 3.190 8.392 9.737 -0.2093 -1.7236 -1.7966 4000TIP3 H268575 3.162 8.485 9.621 -0.9285 -0.3307 -0.5379 4001TIP3 OH268576 8.196 7.024 1.262 0.5783 0.3996 -0.4210 4001TIP3 H168577 8.272 7.031 1.319 -0.2120 1.7638 0.5258 4001TIP3 H268578 8.121 7.020 1.322 -0.0840 -2.6265 -1.2350 4002TIP3 OH268579 10.335 8.705 9.541 -0.3793 -0.1882 0.3447 4002TIP3 H168580 10.393 8.760 9.593 0.1159 -1.2566 0.9586 4002TIP3 H268581 10.270 8.673 9.603 -0.7812 -0.1272 -0.0441 4003TIP3 OH268582 0.585 0.857 3.781 0.4957 -0.0822 0.6886 4003TIP3 H168583 0.545 0.886 3.699 -0.4770 -3.0674 -0.0180 4003TIP3 H268584 0.525 0.891 3.849 -0.7425 -0.6536 -0.0833 4004TIP3 OH268585 2.287 0.829 3.505 -0.1964 0.4001 -0.0426 4004TIP3 H168586 2.272 0.908 3.453 -0.9902 0.2952 0.0022 4004TIP3 H268587 2.242 0.845 3.588 2.6724 1.3480 1.4456 4005TIP3 OH268588 7.125 2.053 12.418 0.5121 0.6388 -0.0414 4005TIP3 H168589 7.194 1.987 12.424 -1.2234 -1.1675 1.5731 4005TIP3 H268590 7.052 2.016 12.467 -1.3640 2.8032 -1.0042 4006TIP3 OH268591 7.863 0.199 4.301 0.2065 -0.0437 -0.3512 4006TIP3 H168592 7.835 0.224 4.389 -1.8168 -0.1814 -0.9019 4006TIP3 H268593 7.853 0.279 4.249 3.0836 0.5386 -0.1670 4007TIP3 OH268594 8.033 9.923 0.411 -0.1564 -0.7527 0.5936 4007TIP3 H168595 8.067 10.011 0.395 -0.4624 -1.0759 -2.5331 4007TIP3 H268596 7.945 9.938 0.446 -0.1802 0.2230 0.1769 4008TIP3 OH268597 7.669 0.638 10.579 -0.6368 0.1537 -0.1174 4008TIP3 H168598 7.759 0.668 10.589 -0.9874 1.0904 0.3310 4008TIP3 H268599 7.627 0.706 10.527 -0.9254 -0.6266 -0.9418 4009TIP3 OH268600 10.915 5.680 2.088 -0.1224 0.0691 0.4561 4009TIP3 H168601 10.906 5.756 2.146 0.3198 -0.0699 0.7129 4009TIP3 H268602 10.870 5.609 2.133 1.3607 -0.3911 1.3052 4010TIP3 OH268603 9.194 9.459 1.133 0.4578 -0.9002 -0.0498 4010TIP3 H168604 9.148 9.377 1.151 0.0034 -0.5737 0.3153 4010TIP3 H268605 9.127 9.526 1.142 0.6545 -0.5527 -1.1057 4011TIP3 OH268606 4.810 6.284 9.926 0.0751 0.4796 0.6585 4011TIP3 H168607 4.904 6.297 9.918 0.2013 -1.0105 -0.6512 4011TIP3 H268608 4.799 6.231 10.006 0.5744 -1.1513 -0.3065 4012TIP3 OH268609 11.159 4.686 0.112 0.1695 0.2000 -0.0061 4012TIP3 H168610 11.246 4.723 0.128 -0.4724 1.7624 0.0776 4012TIP3 H268611 11.170 4.591 0.123 1.0587 0.6136 3.8931 4013TIP3 OH268612 4.844 8.856 9.176 0.1455 -0.6016 0.5291 4013TIP3 H168613 4.792 8.860 9.256 -2.6029 -2.1720 -1.0481 4013TIP3 H268614 4.927 8.817 9.203 -0.1214 0.2468 2.8107 4014TIP3 OH268615 5.459 3.103 9.110 0.6547 0.3865 0.0447 4014TIP3 H168616 5.547 3.101 9.148 0.5517 -0.0624 0.2580 4014TIP3 H268617 5.473 3.139 9.022 1.0507 0.3130 0.0727 4015TIP3 OH268618 6.269 10.509 0.776 -0.3476 0.1637 -0.0586 4015TIP3 H168619 6.229 10.492 0.691 -1.2574 1.0120 0.1628 4015TIP3 H268620 6.222 10.586 0.809 0.6861 0.4725 0.7600 4016TIP3 OH268621 1.107 6.244 3.330 0.3491 -0.1116 0.2417 4016TIP3 H168622 1.200 6.234 3.349 0.4765 -1.4970 -0.9064 4016TIP3 H268623 1.105 6.270 3.238 -0.3785 1.2860 0.6248 4017TIP3 OH268624 9.701 8.709 8.964 0.6031 0.3877 -0.1116 4017TIP3 H168625 9.646 8.671 8.896 3.9630 -4.1573 -0.7698 4017TIP3 H268626 9.652 8.694 9.045 -0.7700 0.0219 -0.9781 4018TIP3 OH268627 6.085 7.019 11.458 -0.2149 0.1874 -0.2772 4018TIP3 H168628 6.028 6.953 11.418 -0.8139 0.9812 -0.7636 4018TIP3 H268629 6.089 7.089 11.393 1.6632 -0.0116 -0.4548 4019TIP3 OH268630 9.825 2.405 9.703 0.4959 -0.3097 -0.7694 4019TIP3 H168631 9.795 2.494 9.683 -0.2582 -0.6661 -1.2718 4019TIP3 H268632 9.887 2.416 9.775 0.4192 0.6252 -0.8372 4020TIP3 OH268633 7.051 5.844 11.926 -0.4585 0.1688 -0.3776 4020TIP3 H168634 7.108 5.920 11.930 -1.2092 0.6819 1.0072 4020TIP3 H268635 6.985 5.867 11.860 -0.8656 0.8600 0.2634 4021TIP3 OH268636 1.028 5.943 9.161 -0.0755 -0.1295 -0.2645 4021TIP3 H168637 0.969 6.019 9.168 0.7790 0.4262 3.5323 4021TIP3 H268638 1.080 5.960 9.083 -2.4729 1.1689 -1.7226 4022TIP3 OH268639 2.679 4.540 2.580 0.1964 0.0344 -0.1495 4022TIP3 H168640 2.758 4.490 2.597 1.1083 0.6727 -2.2131 4022TIP3 H268641 2.610 4.474 2.573 1.3089 -1.0225 -2.4506 4023TIP3 OH268642 11.424 11.190 8.985 -0.1143 -0.4363 0.0011 4023TIP3 H168643 11.380 11.262 8.940 -0.7439 1.8371 3.7721 4023TIP3 H268644 11.517 11.203 8.968 -0.2149 1.4024 0.6992 4024TIP3 OH268645 6.802 4.207 10.927 -0.1280 -0.7378 0.5617 4024TIP3 H168646 6.710 4.186 10.915 0.1489 -2.5430 1.2593 4024TIP3 H268647 6.806 4.302 10.925 -1.6429 -0.6512 -1.8610 4025TIP3 OH268648 0.529 2.799 3.682 -0.8455 -0.0942 0.6020 4025TIP3 H168649 0.513 2.797 3.587 1.0373 1.8698 0.1552 4025TIP3 H268650 0.478 2.873 3.713 0.2562 0.6341 0.7125 4026TIP3 OH268651 9.608 8.422 0.979 -0.2771 -0.4586 -0.3656 4026TIP3 H168652 9.684 8.443 0.923 -0.2421 0.3806 -0.0240 4026TIP3 H268653 9.596 8.328 0.969 3.7640 -1.6481 3.1917 4027TIP3 OH268654 2.564 11.374 9.825 0.1074 0.1344 -0.5100 4027TIP3 H168655 2.633 11.425 9.867 1.4253 -1.5690 -0.4982 4027TIP3 H268656 2.540 11.425 9.747 1.6689 0.5806 -0.7253 4028TIP3 OH268657 3.161 7.541 8.617 -0.0131 -0.5882 -0.2387 4028TIP3 H168658 3.203 7.593 8.548 -0.4325 1.7191 1.1538 4028TIP3 H268659 3.073 7.524 8.583 0.0670 -0.2348 -0.6385 4029TIP3 OH268660 0.424 7.392 11.633 -0.0775 -0.0267 0.4332 4029TIP3 H168661 0.491 7.352 11.688 1.9695 1.2375 -0.9964 4029TIP3 H268662 0.425 7.485 11.657 -0.2627 0.2622 -0.6114 4030TIP3 OH268663 10.262 5.334 0.675 -0.4801 0.3739 -0.2164 4030TIP3 H168664 10.312 5.325 0.756 -0.9538 0.5803 0.1062 4030TIP3 H268665 10.171 5.320 0.702 -0.6702 0.7443 -0.6561 4031TIP3 OH268666 10.291 9.025 3.722 -0.4388 0.5252 -0.3615 4031TIP3 H168667 10.286 9.071 3.638 1.6900 0.2364 -0.7015 4031TIP3 H268668 10.348 8.950 3.705 -1.0923 -0.3262 1.0258 4032TIP3 OH268669 0.277 5.535 1.550 -0.7619 0.7023 -0.2297 4032TIP3 H168670 0.300 5.570 1.637 1.4697 1.0392 -0.8977 4032TIP3 H268671 0.206 5.591 1.520 -3.1610 -0.7529 2.2043 4033TIP3 OH268672 10.772 7.401 3.463 0.2808 -0.3481 -0.3378 4033TIP3 H168673 10.787 7.461 3.390 -0.5614 -1.3910 -1.4207 4033TIP3 H268674 10.722 7.452 3.526 -0.2083 0.1778 -1.1308 4034TIP3 OH268675 2.833 10.671 1.207 0.4061 -0.3904 0.7538 4034TIP3 H168676 2.880 10.662 1.124 0.9976 -2.0310 1.2225 4034TIP3 H268677 2.893 10.636 1.273 -1.0384 -1.6155 1.5010 4035TIP3 OH268678 1.982 2.222 11.346 -0.0924 0.5064 -0.2726 4035TIP3 H168679 1.925 2.268 11.284 -0.1765 0.9386 0.1155 4035TIP3 H268680 1.981 2.277 11.424 -0.9134 -0.6101 0.5346 4036TIP3 OH268681 1.215 8.276 3.267 -0.0907 -0.5167 0.3095 4036TIP3 H168682 1.265 8.204 3.306 -0.5488 -0.4766 0.9839 4036TIP3 H268683 1.124 8.245 3.269 -0.5830 0.8268 2.4160 4037TIP3 OH268684 0.946 6.256 0.306 0.0176 0.3132 0.0089 4037TIP3 H168685 0.947 6.320 0.378 -0.8132 2.5638 -1.8480 4037TIP3 H268686 0.946 6.309 0.227 -0.5125 -2.0436 -1.6839 4038TIP3 OH268687 9.111 1.983 12.628 0.2724 -0.1465 -0.1935 4038TIP3 H168688 9.050 1.912 12.608 0.5765 -0.6286 0.5550 4038TIP3 H268689 9.171 1.946 12.693 0.6104 0.7061 -0.0039 4039TIP3 OH268690 11.521 5.087 0.748 0.1195 -0.6732 -0.5082 4039TIP3 H168691 11.431 5.072 0.717 0.1612 0.7712 -1.4466 4039TIP3 H268692 11.576 5.065 0.673 0.7006 -2.7715 0.4495 4040TIP3 OH268693 9.347 4.725 3.556 0.4888 0.1213 -1.1070 4040TIP3 H168694 9.380 4.813 3.574 1.9224 0.0226 -2.9540 4040TIP3 H268695 9.288 4.736 3.481 1.9185 -0.6543 -2.4042 4041TIP3 OH268696 5.721 7.680 0.710 -0.4850 0.3573 -0.2768 4041TIP3 H168697 5.783 7.672 0.638 -0.4267 0.4462 -0.2358 4041TIP3 H268698 5.691 7.590 0.726 -0.8188 0.3912 -0.6916 4042TIP3 OH268699 6.054 6.573 12.545 0.4950 0.0876 0.3977 4042TIP3 H168700 5.978 6.534 12.587 0.1178 1.0996 0.6809 4042TIP3 H268701 6.080 6.510 12.478 -0.7647 -0.1451 0.1131 4043TIP3 OH268702 1.222 10.884 0.223 0.2202 -0.0770 -0.2284 4043TIP3 H168703 1.292 10.831 0.260 -1.5230 -0.5272 2.7736 4043TIP3 H268704 1.188 10.832 0.150 1.8183 -0.6782 -0.5726 4044TIP3 OH268705 4.842 6.091 10.166 -0.3946 0.2328 0.0100 4044TIP3 H168706 4.778 6.062 10.231 -0.3784 1.8060 0.7812 4044TIP3 H268707 4.926 6.088 10.212 -0.3163 0.8946 -0.0711 4045TIP3 OH268708 3.337 8.834 2.847 -0.2605 0.0574 -0.2674 4045TIP3 H168709 3.264 8.892 2.869 2.0744 2.7146 1.1102 4045TIP3 H268710 3.352 8.848 2.754 -1.1189 -0.1084 -0.4416 4046TIP3 OH268711 10.943 2.881 10.066 -0.4633 -0.6463 -0.1648 4046TIP3 H168712 10.938 2.976 10.081 -0.3890 -0.8752 1.5133 4046TIP3 H268713 10.857 2.858 10.032 -0.2718 0.1132 -1.1928 4047TIP3 OH268714 10.055 9.132 0.413 0.3268 0.2289 -0.4699 4047TIP3 H168715 10.121 9.070 0.383 -0.6522 -0.6393 -0.9401 4047TIP3 H268716 10.069 9.210 0.360 2.2385 0.8293 0.8530 4048TIP3 OH268717 1.066 7.804 1.110 0.0528 -0.5968 -0.8524 4048TIP3 H168718 0.994 7.797 1.047 1.3226 -1.8358 -2.2378 4048TIP3 H268719 1.134 7.746 1.075 2.2020 1.3929 -0.2044 4049TIP3 OH268720 1.190 2.509 11.285 0.2508 0.1422 -0.5628 4049TIP3 H168721 1.129 2.437 11.303 -1.8735 1.3465 -2.4004 4049TIP3 H268722 1.227 2.488 11.199 2.0505 -0.2546 0.2590 4050TIP3 OH268723 5.025 11.416 9.494 -0.4223 -0.2943 -0.3322 4050TIP3 H168724 5.029 11.374 9.580 -0.1339 -0.6410 -0.5114 4050TIP3 H268725 5.115 11.412 9.461 -0.4377 0.2548 -0.4557 4051TIP3 OH268726 8.845 11.846 1.034 -0.4051 -0.2868 0.0153 4051TIP3 H168727 8.849 11.817 1.125 -2.0628 -1.5875 -0.2736 4051TIP3 H268728 8.778 11.791 0.994 -1.6068 2.0043 -1.3546 4052TIP3 OH268729 7.001 5.915 10.668 0.0920 -0.0906 -0.7202 4052TIP3 H168730 6.915 5.953 10.687 1.2705 2.9879 -0.8865 4052TIP3 H268731 7.059 5.954 10.733 1.6155 -1.0042 -1.4711 4053TIP3 OH268732 7.688 0.265 12.222 0.1960 0.0277 0.1315 4053TIP3 H168733 7.627 0.336 12.243 2.0208 2.3332 -1.8252 4053TIP3 H268734 7.665 0.240 12.132 -0.4974 -2.0423 0.8252 4054TIP3 OH268735 0.863 7.279 4.347 0.0621 0.6015 0.5486 4054TIP3 H168736 0.836 7.187 4.348 0.8882 0.2139 -2.5591 4054TIP3 H268737 0.911 7.290 4.429 -2.6528 -0.7839 2.5070 4055TIP3 OH268738 1.314 9.126 8.836 -0.8867 0.2020 -0.1373 4055TIP3 H168739 1.334 9.126 8.743 2.1248 2.8968 0.3578 4055TIP3 H268740 1.366 9.054 8.871 -0.7621 0.2018 -0.3201 4056TIP3 OH268741 5.186 8.390 3.870 -0.2768 -0.5999 -0.0090 4056TIP3 H168742 5.122 8.457 3.845 -0.9083 -1.7314 -1.5347 4056TIP3 H268743 5.140 8.336 3.934 0.5598 0.9104 1.9997 4057TIP3 OH268744 0.334 8.450 5.137 0.3595 0.0621 0.1533 4057TIP3 H168745 0.257 8.506 5.143 0.1781 -0.2667 1.1058 4057TIP3 H268746 0.330 8.412 5.050 -0.0270 0.7959 -0.1544 4058TIP3 OH268747 5.383 2.727 9.977 0.2961 0.6888 0.7498 4058TIP3 H168748 5.449 2.729 9.909 -1.9081 -0.8337 -1.6256 4058TIP3 H268749 5.324 2.656 9.951 -1.3811 0.8915 3.5857 4059TIP3 OH268750 2.071 8.044 3.303 0.6221 -0.1584 0.0456 4059TIP3 H168751 2.162 8.057 3.329 0.0527 1.0266 1.5854 4059TIP3 H268752 2.044 7.964 3.348 0.9483 -0.6134 -0.5607 4060TIP3 OH268753 9.280 0.832 10.473 -0.0789 0.1988 -0.1192 4060TIP3 H168754 9.270 0.772 10.399 -0.2771 0.2224 -0.1121 4060TIP3 H268755 9.365 0.873 10.460 0.4616 -0.7359 0.3426 4061TIP3 OH268756 2.383 8.986 2.765 0.0352 0.2205 0.4951 4061TIP3 H168757 2.343 9.057 2.714 -1.1460 0.6828 1.9857 4061TIP3 H268758 2.417 9.029 2.843 0.9030 -0.6208 0.5916 4062TIP3 OH268759 10.451 9.526 4.004 -0.1106 0.0041 0.5723 4062TIP3 H168760 10.490 9.613 4.015 0.3501 -0.2370 0.8421 4062TIP3 H268761 10.365 9.533 4.045 -0.4053 0.5656 -0.1059 4063TIP3 OH268762 0.289 4.062 3.728 -0.4435 0.1744 0.5071 4063TIP3 H168763 0.372 4.093 3.692 -1.7486 2.0064 -1.1854 4063TIP3 H268764 0.310 4.033 3.817 2.3007 -1.2044 -0.4786 4064TIP3 OH268765 10.343 7.768 12.483 0.5515 -0.1391 -0.0966 4064TIP3 H168766 10.321 7.831 12.552 1.5752 1.4676 -1.2019 4064TIP3 H268767 10.264 7.713 12.476 -0.2358 0.7731 1.1228 4065TIP3 OH268768 1.487 4.362 9.447 -0.2776 0.4653 -0.3665 4065TIP3 H168769 1.434 4.312 9.385 1.0040 0.1255 -1.2273 4065TIP3 H268770 1.541 4.419 9.392 0.5737 0.4705 0.4548 4066TIP3 OH268771 8.556 7.881 12.313 0.3910 -0.3233 0.4543 4066TIP3 H168772 8.574 7.873 12.406 -1.8214 1.2288 1.0883 4066TIP3 H268773 8.493 7.812 12.295 -0.4709 0.4327 0.5160 4067TIP3 OH268774 8.460 2.693 12.143 -0.4463 -0.0144 -0.0415 4067TIP3 H168775 8.469 2.662 12.054 1.6243 0.0602 0.1047 4067TIP3 H268776 8.370 2.671 12.167 -0.1571 -2.7036 -1.1187 4068TIP3 OH268777 10.854 9.927 0.319 0.3618 0.4997 0.2601 4068TIP3 H168778 10.819 9.840 0.298 -0.6604 0.6070 1.3916 4068TIP3 H268779 10.786 9.967 0.374 1.3002 1.5905 0.6545 4069TIP3 OH268780 6.460 7.038 10.425 -0.1331 -0.2732 0.1719 4069TIP3 H168781 6.453 6.975 10.353 -1.3539 0.8980 -0.7682 4069TIP3 H268782 6.555 7.049 10.438 0.1003 -2.0428 0.1576 4070TIP3 OH268783 7.696 8.499 11.059 0.0633 -0.2213 0.6615 4070TIP3 H168784 7.700 8.419 11.113 1.8156 -0.3657 0.3610 4070TIP3 H268785 7.769 8.490 10.998 1.3347 2.3430 1.6681 4071TIP3 OH268786 2.169 7.183 12.053 0.5506 -0.2855 0.2376 4071TIP3 H168787 2.253 7.227 12.049 1.1034 -1.3681 -1.7403 4071TIP3 H268788 2.115 7.237 12.110 1.6717 2.0378 -0.8004 4072TIP3 OH268789 5.754 0.633 12.222 -0.1407 0.1762 -0.5369 4072TIP3 H168790 5.849 0.632 12.210 -0.1908 -2.9506 -1.6185 4072TIP3 H268791 5.740 0.693 12.295 2.4802 1.8926 -1.2644 4073TIP3 OH268792 3.171 1.414 10.553 0.0837 -0.4349 -0.0076 4073TIP3 H168793 3.233 1.374 10.492 0.6294 1.7839 -1.0158 4073TIP3 H268794 3.226 1.462 10.615 -0.5862 0.6245 -0.2188 4074TIP3 OH268795 9.037 0.021 11.716 0.2870 -0.2572 0.4536 4074TIP3 H168796 9.041 0.102 11.666 -0.7835 -0.2564 0.3288 4074TIP3 H268797 9.111 0.026 11.777 0.3198 0.7450 0.3502 4075TIP3 OH268798 10.837 0.141 9.837 -0.1408 0.5321 -0.7244 4075TIP3 H168799 10.807 0.051 9.826 -1.1283 0.7788 -0.1800 4075TIP3 H268800 10.792 0.172 9.915 0.3845 1.4228 -0.7599 4076TIP3 OH268801 3.621 7.897 0.685 0.8492 -0.7673 1.2104 4076TIP3 H168802 3.622 7.987 0.652 -1.2768 -1.3998 -0.8966 4076TIP3 H268803 3.567 7.900 0.764 -0.1192 -0.3164 0.5551 4077TIP3 OH268804 8.293 5.079 1.114 -0.5721 -0.0846 -0.4400 4077TIP3 H168805 8.316 5.001 1.165 -1.4429 -0.4836 -0.6414 4077TIP3 H268806 8.346 5.071 1.034 -1.1269 -0.8054 -0.7414 4078TIP3 OH268807 7.966 1.388 9.585 -0.0117 0.0750 0.4018 4078TIP3 H168808 8.028 1.454 9.616 -0.3886 0.2243 0.8463 4078TIP3 H268809 7.943 1.417 9.496 0.5387 0.0238 0.2354 4079TIP3 OH268810 2.209 3.558 4.123 0.2303 0.5974 -0.0076 4079TIP3 H168811 2.118 3.585 4.120 0.0187 -0.1808 -2.2043 4079TIP3 H268812 2.258 3.640 4.135 -0.7416 0.8788 2.6094 4080TIP3 OH268813 1.300 3.621 1.473 0.2927 -0.1336 -0.1252 4080TIP3 H168814 1.341 3.538 1.496 -0.5413 -0.6534 -0.4612 4080TIP3 H268815 1.299 3.621 1.377 -0.7096 -0.2543 -0.1245 4081TIP3 OH268816 8.810 1.825 4.437 -0.0017 0.0971 0.1804 4081TIP3 H168817 8.778 1.915 4.437 1.7285 0.7522 0.9490 4081TIP3 H268818 8.905 1.833 4.427 0.3519 -1.5538 1.6593 4082TIP3 OH268819 8.938 6.653 2.632 0.2796 -0.1994 0.0349 4082TIP3 H168820 9.000 6.648 2.705 1.0860 -2.9738 -0.7279 4082TIP3 H268821 8.863 6.600 2.660 0.0425 -0.2324 -0.6477 4083TIP3 OH268822 2.418 7.554 11.229 0.1898 0.5250 -0.4875 4083TIP3 H168823 2.387 7.475 11.185 0.2503 -0.4908 1.1796 4083TIP3 H268824 2.376 7.550 11.316 0.5281 2.1161 -0.2294 4084TIP3 OH268825 3.517 7.287 1.825 0.0188 0.3787 -0.1036 4084TIP3 H168826 3.573 7.312 1.752 -1.2368 0.8071 -0.9577 4084TIP3 H268827 3.431 7.323 1.803 -0.8166 -0.9948 0.7207 4085TIP3 OH268828 7.211 2.023 2.182 0.4159 -0.2822 -0.6514 4085TIP3 H168829 7.279 2.083 2.214 0.9398 -0.6737 -0.9974 4085TIP3 H268830 7.139 2.080 2.155 0.1812 0.0859 0.6691 4086TIP3 OH268831 1.894 6.708 2.070 1.1473 -0.2716 -0.1627 4086TIP3 H168832 1.816 6.756 2.095 -0.3129 -2.5373 -0.1289 4086TIP3 H268833 1.894 6.631 2.127 2.6672 -0.9996 -1.0947 4087TIP3 OH268834 10.004 11.709 2.715 0.5721 -0.0532 0.4963 4087TIP3 H168835 10.081 11.664 2.749 1.0501 -0.9789 -1.6534 4087TIP3 H268836 10.008 11.697 2.620 -3.2584 -1.9225 0.3720 4088TIP3 OH268837 5.974 8.717 12.444 -0.2530 0.3102 0.2321 4088TIP3 H168838 5.900 8.681 12.394 0.9449 -1.5684 -0.3159 4088TIP3 H268839 6.024 8.768 12.381 0.5830 -1.0430 -0.2640 4089TIP3 OH268840 8.812 1.887 9.649 -0.3325 -0.1562 0.0643 4089TIP3 H168841 8.779 1.825 9.584 2.2407 -1.9620 0.3272 4089TIP3 H268842 8.807 1.840 9.732 0.2946 0.5157 0.4990 4090TIP3 OH268843 5.136 1.790 10.650 0.7935 0.0993 -0.0619 4090TIP3 H168844 5.065 1.784 10.587 2.3840 -0.5647 -1.8744 4090TIP3 H268845 5.100 1.750 10.730 -1.3372 1.1959 -0.3970 4091TIP3 OH268846 10.009 0.930 9.636 0.0071 -0.0229 0.2000 4091TIP3 H168847 9.951 0.876 9.581 0.4485 0.1976 -0.4840 4091TIP3 H268848 10.021 0.877 9.715 -0.3701 -0.4928 -0.0459 4092TIP3 OH268849 2.853 4.689 2.980 -0.7410 0.2316 -0.1211 4092TIP3 H168850 2.781 4.696 2.917 0.9159 0.5515 -2.1137 4092TIP3 H268851 2.892 4.777 2.982 0.3871 -0.2534 -0.1206 4093TIP3 OH268852 1.066 9.945 2.741 -0.1477 -0.7008 -0.1579 4093TIP3 H168853 0.974 9.937 2.718 -0.5028 0.6398 0.6509 4093TIP3 H268854 1.113 9.904 2.669 -1.2994 0.7314 -1.8065 4094TIP3 OH268855 11.510 8.856 0.468 0.1824 0.4242 -0.9221 4094TIP3 H168856 11.545 8.927 0.414 0.9144 1.3238 0.6861 4094TIP3 H268857 11.417 8.877 0.476 -0.1385 -0.2089 -2.5211 4095TIP3 OH268858 8.118 0.242 4.214 -0.2010 0.5215 -0.0483 4095TIP3 H168859 8.137 0.256 4.307 0.3170 -0.7538 0.0571 4095TIP3 H268860 8.023 0.235 4.210 -0.2536 0.9400 0.3315 4096TIP3 OH268861 5.277 5.922 9.469 -0.5410 0.1735 -0.3498 4096TIP3 H168862 5.181 5.920 9.469 -0.6226 2.1103 0.5244 4096TIP3 H268863 5.302 5.832 9.447 -2.5385 -0.7032 0.6681 4097TIP3 OH268864 9.853 4.550 3.885 -0.0594 0.7938 -0.2099 4097TIP3 H168865 9.778 4.600 3.853 -1.4777 -1.2865 -0.4063 4097TIP3 H268866 9.920 4.562 3.818 -1.4111 0.1090 -1.7738 4098TIP3 OH268867 5.464 9.553 3.581 -0.3590 0.9163 -0.4071 4098TIP3 H168868 5.441 9.467 3.617 -0.6651 0.6722 -1.1747 4098TIP3 H268869 5.479 9.608 3.658 -0.3121 0.2174 0.0933 4099TIP3 OH268870 1.421 11.856 3.785 -0.2743 0.0082 -0.4034 4099TIP3 H168871 1.415 11.822 3.696 -1.8428 0.2197 -0.4093 4099TIP3 H268872 1.351 11.811 3.833 1.2239 -0.9038 1.0133 4100TIP3 OH268873 1.137 9.564 9.928 0.0631 0.0650 -0.4387 4100TIP3 H168874 1.041 9.572 9.933 0.2484 2.0123 1.8222 4100TIP3 H268875 1.156 9.481 9.972 -0.5468 0.1970 0.1028 4101TIP3 OH268876 4.216 1.211 11.895 -1.1483 0.0084 -0.6502 4101TIP3 H168877 4.172 1.138 11.940 -2.2232 0.8234 -0.3178 4101TIP3 H268878 4.152 1.240 11.829 -0.4226 0.1696 -1.3046 4102TIP3 OH268879 11.543 8.543 0.642 0.3110 -0.3775 -0.8637 4102TIP3 H168880 11.546 8.634 0.671 -2.1812 -0.3948 -0.2980 4102TIP3 H268881 11.623 8.531 0.592 0.8066 2.0554 -0.7854 4103TIP3 OH268882 6.672 3.975 11.868 0.6151 -0.2199 -0.4558 4103TIP3 H168883 6.736 3.954 11.801 2.0828 -0.9334 1.1021 4103TIP3 H268884 6.630 3.891 11.889 0.5895 -0.1082 -0.0518 4104TIP3 OH268885 2.966 1.160 3.988 -0.4665 -0.4666 -0.4011 4104TIP3 H168886 3.053 1.130 4.015 0.2019 -0.4430 -2.3420 4104TIP3 H268887 2.905 1.106 4.038 0.6032 0.2200 1.7766 4105TIP3 OH268888 1.572 1.565 1.838 0.2784 -0.2474 -0.1621 4105TIP3 H168889 1.630 1.624 1.790 -0.0101 -0.2539 -0.5315 4105TIP3 H268890 1.496 1.555 1.780 -0.9495 1.2718 1.1297 4106TIP3 OH268891 5.975 3.196 0.087 -0.2790 -0.4253 -0.0728 4106TIP3 H168892 5.880 3.192 0.074 -0.1355 -1.2359 -1.0559 4106TIP3 H268893 6.011 3.193 -0.002 0.6139 2.8294 0.0627 4107TIP3 OH268894 3.141 4.602 11.624 -0.1925 -0.4698 -0.0927 4107TIP3 H168895 3.093 4.673 11.667 -0.7363 -1.0343 0.2452 4107TIP3 H268896 3.135 4.622 11.530 -2.4184 -1.3403 -0.1705 4108TIP3 OH268897 5.859 11.915 1.059 0.4642 -0.1395 0.1777 4108TIP3 H168898 5.903 11.832 1.037 -0.2302 -0.8036 1.1728 4108TIP3 H268899 5.874 11.925 1.153 -1.6446 -0.5045 0.6046 4109TIP3 OH268900 4.591 6.601 9.043 0.2583 0.0716 -0.3119 4109TIP3 H168901 4.561 6.623 9.131 -1.3165 -0.9484 -0.5448 4109TIP3 H268902 4.675 6.557 9.057 0.1052 0.0623 0.6716 4110TIP3 OH268903 8.913 6.524 4.264 0.0592 0.1904 0.0056 4110TIP3 H168904 8.925 6.617 4.283 0.7889 0.3461 -1.1303 4110TIP3 H268905 8.829 6.519 4.220 0.1836 0.3608 -0.2502 4111TIP3 OH268906 6.720 1.066 4.344 0.0592 0.0907 0.1637 4111TIP3 H168907 6.743 1.155 4.372 -0.5397 0.2474 0.1827 4111TIP3 H268908 6.778 1.009 4.394 -1.1105 0.3457 1.9074 4112TIP3 OH268909 8.502 4.838 10.610 0.3039 -0.5477 -0.0051 4112TIP3 H168910 8.488 4.872 10.522 0.3543 1.7818 0.8220 4112TIP3 H268911 8.595 4.854 10.627 0.0077 0.2236 0.9316 4113TIP3 OH268912 1.108 11.809 8.784 -0.0588 -0.2943 -0.6380 4113TIP3 H168913 1.057 11.846 8.711 -1.8727 -0.5179 0.4496 4113TIP3 H268914 1.159 11.883 8.817 -1.1155 0.4337 -0.5872 4114TIP3 OH268915 7.155 3.774 1.539 -0.5831 0.0130 0.0629 4114TIP3 H168916 7.227 3.832 1.516 -1.0636 0.3582 -0.5909 4114TIP3 H268917 7.185 3.687 1.514 -0.2531 0.1078 0.1227 4115TIP3 OH268918 6.348 8.205 9.533 -0.0590 0.0138 0.5854 4115TIP3 H168919 6.345 8.287 9.582 -1.6725 -1.0876 2.5088 4115TIP3 H268920 6.317 8.139 9.595 -1.9496 -1.5502 -1.8294 4116TIP3 OH268921 5.851 6.479 9.619 -0.3605 0.2703 0.2120 4116TIP3 H168922 5.885 6.566 9.602 -0.0600 0.2673 0.7814 4116TIP3 H268923 5.927 6.428 9.648 0.2700 -1.1764 -3.4733 4117TIP3 OH268924 3.064 9.134 1.445 0.4422 -0.1163 0.5594 4117TIP3 H168925 3.134 9.176 1.496 0.5166 3.3125 -2.0223 4117TIP3 H268926 3.106 9.108 1.364 -0.8238 0.1100 -0.1947 4118TIP3 OH268927 8.698 7.883 3.797 0.3130 0.0656 -0.0018 4118TIP3 H168928 8.783 7.843 3.779 -0.2700 -0.5959 -1.4298 4118TIP3 H268929 8.642 7.854 3.725 -0.9531 1.0161 0.5620 4119TIP3 OH268930 0.804 11.156 2.053 -0.2097 -0.4352 0.1172 4119TIP3 H168931 0.863 11.138 2.126 0.2566 -0.1278 -0.1809 4119TIP3 H268932 0.732 11.205 2.092 -1.6816 -3.1151 1.0197 4120TIP3 OH268933 1.317 0.478 8.826 0.6037 -0.3843 0.0803 4120TIP3 H168934 1.316 0.526 8.743 1.7781 -0.1209 0.2067 4120TIP3 H268935 1.333 0.545 8.892 -0.1111 -0.6253 0.5116 4121TIP3 OH268936 8.637 0.847 1.962 0.2042 -0.6470 -0.2230 4121TIP3 H168937 8.666 0.762 1.928 2.4417 1.0889 -3.1275 4121TIP3 H268938 8.572 0.876 1.898 -0.6082 -0.1819 0.8017 4122TIP3 OH268939 4.107 9.488 0.572 0.7491 0.0108 -0.0545 4122TIP3 H168940 4.129 9.466 0.662 2.2674 -2.8910 -1.0216 4122TIP3 H268941 4.174 9.445 0.519 -0.5718 0.8954 -2.6287 4123TIP3 OH268942 -0.034 5.896 11.927 0.9211 0.4705 -0.3994 4123TIP3 H168943 0.039 5.927 11.980 0.2478 2.0080 -0.2960 4123TIP3 H268944 0.006 5.853 11.852 1.9129 0.4457 0.1388 4124TIP3 OH268945 3.738 3.814 11.320 -0.8048 0.1186 0.3799 4124TIP3 H168946 3.719 3.741 11.379 -1.4500 -0.6062 -0.6692 4124TIP3 H268947 3.834 3.818 11.317 -0.7655 -0.1475 1.0836 4125TIP3 OH268948 0.306 3.159 4.230 0.1960 0.0823 -0.3440 4125TIP3 H168949 0.359 3.183 4.305 -0.3525 0.1653 0.0200 4125TIP3 H268950 0.240 3.099 4.264 1.2095 -1.5558 -1.1370 4126TIP3 OH268951 3.014 6.272 1.648 0.1164 -0.4968 0.6058 4126TIP3 H168952 2.945 6.316 1.698 1.5098 0.5249 1.7507 4126TIP3 H268953 3.001 6.300 1.558 0.9834 2.5123 1.2756 4127TIP3 OH268954 10.139 1.485 8.319 -0.2286 -0.0220 -0.1976 4127TIP3 H168955 10.138 1.448 8.407 -0.2178 -0.7991 -0.5184 4127TIP3 H268956 10.231 1.504 8.302 0.0664 -1.7890 -0.8094 4128TIP3 OH268957 4.359 6.440 10.616 0.7947 -0.0408 -0.3361 4128TIP3 H168958 4.347 6.470 10.526 -1.5036 0.2237 -0.0243 4128TIP3 H268959 4.439 6.482 10.646 1.8973 -0.5760 -2.4041 4129TIP3 OH268960 4.766 4.739 3.082 -0.6819 -0.4057 -0.0278 4129TIP3 H168961 4.740 4.820 3.126 -0.7678 -0.4527 0.0076 4129TIP3 H268962 4.684 4.694 3.064 -0.6460 -0.4007 -0.2106 4130TIP3 OH268963 5.328 5.732 11.930 -0.3894 0.1775 -0.0271 4130TIP3 H168964 5.328 5.719 11.835 -1.0499 0.3593 -0.0533 4130TIP3 H268965 5.388 5.665 11.964 1.8844 1.7021 -0.7839 4131TIP3 OH268966 7.911 1.060 3.260 -0.0686 -0.0512 0.1827 4131TIP3 H168967 7.944 1.150 3.259 0.2987 -0.1683 -1.2234 4131TIP3 H268968 7.958 1.017 3.188 0.2388 -1.5532 1.2394 4132TIP3 OH268969 10.445 1.482 1.368 0.2278 -0.0463 0.1465 4132TIP3 H168970 10.401 1.421 1.428 -2.0425 -2.0458 -3.2484 4132TIP3 H268971 10.379 1.550 1.352 0.3722 -0.1527 -0.9298 4133TIP3 OH268972 6.357 4.709 3.299 0.1756 0.0542 -1.3899 4133TIP3 H168973 6.318 4.796 3.297 -0.2686 -0.1352 -1.1728 4133TIP3 H268974 6.284 4.651 3.322 0.4430 -0.3858 -1.6358 4134TIP3 OH268975 5.312 7.101 10.235 -0.0225 -0.1613 0.1877 4134TIP3 H168976 5.388 7.097 10.177 0.7529 1.9958 0.9400 4134TIP3 H268977 5.256 7.168 10.196 -0.1218 0.3664 1.2162 4135TIP3 OH268978 5.301 1.249 2.087 0.3953 0.6755 -0.1966 4135TIP3 H168979 5.206 1.260 2.088 0.4293 0.9703 0.8259 4135TIP3 H268980 5.335 1.333 2.056 0.2733 -0.0484 -2.4413 4136TIP3 OH268981 10.427 9.605 12.876 0.0666 0.6364 -0.3653 4136TIP3 H168982 10.439 9.625 12.969 -0.2682 3.5864 -0.8607 4136TIP3 H268983 10.335 9.580 12.868 0.2945 -0.4519 0.1688 4137TIP3 OH268984 1.500 0.949 2.566 0.1533 0.0132 -0.4844 4137TIP3 H168985 1.480 0.908 2.482 0.6460 -1.6242 0.1734 4137TIP3 H268986 1.417 0.952 2.612 0.1943 -0.6815 -0.3582 4138TIP3 OH268987 5.701 4.899 7.974 0.2603 0.2893 -0.4392 4138TIP3 H168988 5.697 4.804 7.965 -0.8336 0.3010 -0.2319 4138TIP3 H268989 5.644 4.932 7.904 2.8163 0.9359 -2.3697 4139TIP3 OH268990 4.878 1.100 1.329 -0.0403 -0.8283 0.3093 4139TIP3 H168991 4.840 1.167 1.385 0.8011 0.3712 -0.5241 4139TIP3 H268992 4.814 1.028 1.332 -1.2044 0.1814 0.8226 4140TIP3 OH268993 11.748 5.737 0.985 0.5494 -0.1869 0.0179 4140TIP3 H168994 11.822 5.676 0.984 2.4675 1.8825 -3.0696 4140TIP3 H268995 11.788 5.824 0.976 -2.1009 1.5702 2.9324 4141TIP3 OH268996 1.541 7.590 10.460 -0.2213 0.4416 0.0259 4141TIP3 H168997 1.482 7.648 10.412 0.8727 2.1715 0.6560 4141TIP3 H268998 1.577 7.645 10.529 -0.1260 -1.3944 1.5026 4142TIP3 OH268999 3.462 10.051 0.553 -0.5555 0.2128 0.7229 4142TIP3 H169000 3.449 10.141 0.522 0.7098 0.3154 0.4360 4142TIP3 H269001 3.437 9.996 0.478 -1.2662 0.3131 0.8762 4143TIP3 OH269002 2.782 7.597 0.833 0.5244 -0.4043 -0.6353 4143TIP3 H169003 2.764 7.522 0.889 0.6335 1.0908 1.4822 4143TIP3 H269004 2.698 7.617 0.792 0.4137 -1.4094 -0.9380 4144TIP3 OH269005 11.789 9.192 11.341 0.2552 0.4487 0.0056 4144TIP3 H169006 11.703 9.209 11.303 0.3738 2.2253 0.4257 4144TIP3 H269007 11.812 9.274 11.385 0.7809 -1.0233 2.6802 4145TIP3 OH269008 7.552 8.668 2.218 0.2346 0.5140 0.5688 4145TIP3 H169009 7.458 8.660 2.199 -0.0920 0.9417 1.8820 4145TIP3 H269010 7.576 8.583 2.257 0.6785 -0.0113 -0.7845 4146TIP3 OH269011 8.301 3.184 3.898 -0.5331 -0.5271 -0.0932 4146TIP3 H169012 8.385 3.172 3.944 -0.4454 -0.4765 -0.2404 4146TIP3 H269013 8.243 3.221 3.965 -0.7878 -1.6944 0.3543 4147TIP3 OH269014 5.943 7.730 0.472 -0.4998 0.1483 0.1301 4147TIP3 H169015 5.900 7.804 0.516 0.4615 1.4764 -1.0870 4147TIP3 H269016 6.000 7.770 0.407 1.7811 -1.5986 0.9362 4148TIP3 OH269017 7.823 1.426 0.668 -0.3340 -0.7809 0.1463 4148TIP3 H169018 7.892 1.362 0.651 -0.3693 -0.8037 0.0897 4148TIP3 H269019 7.759 1.379 0.722 0.6552 -0.1841 1.9292 4149TIP3 OH269020 10.012 7.461 11.086 -0.2834 -0.5438 0.2090 4149TIP3 H169021 9.953 7.448 11.160 1.5743 -0.3036 1.8285 4149TIP3 H269022 10.022 7.556 11.080 0.7122 -0.5963 0.6707 4150TIP3 OH269023 5.862 5.195 10.859 -0.1336 0.1158 0.6996 4150TIP3 H169024 5.792 5.132 10.877 -0.9442 1.1529 1.3056 4150TIP3 H269025 5.918 5.192 10.937 0.3877 -0.5434 0.3138 4151TIP3 OH269026 6.927 7.987 1.410 -0.1209 0.2306 -0.2951 4151TIP3 H169027 7.006 8.032 1.440 -0.1574 0.5237 -0.6350 4151TIP3 H269028 6.960 7.920 1.349 -0.0175 -0.5874 0.6363 4152TIP3 OH269029 9.847 3.057 8.187 -0.3068 0.0073 0.6299 4152TIP3 H169030 9.917 3.115 8.156 -1.8666 1.7783 0.2112 4152TIP3 H269031 9.855 3.057 8.282 -0.4198 1.1292 0.6482 4153TIP3 OH269032 6.112 0.390 8.083 0.1992 -0.0107 -0.1545 4153TIP3 H169033 6.040 0.345 8.125 -0.0910 -0.4673 -1.1065 4153TIP3 H269034 6.187 0.332 8.094 1.0507 1.5065 2.8865 4154TIP3 OH269035 2.095 7.546 3.365 -0.4924 -0.1339 -0.0014 4154TIP3 H169036 2.069 7.460 3.331 3.3838 -0.9876 -1.3184 4154TIP3 H269037 2.055 7.609 3.305 -1.5103 -1.1072 -0.3793 4155TIP3 OH269038 6.537 8.133 5.267 0.3607 0.2551 -0.2667 4155TIP3 H169039 6.587 8.170 5.194 -0.3404 0.2746 -0.7443 4155TIP3 H269040 6.588 8.056 5.295 0.5039 0.1011 -0.9409 4156TIP3 OH269041 8.141 9.737 1.769 -0.0575 -0.2883 -0.5470 4156TIP3 H169042 8.052 9.701 1.763 0.2544 -0.8720 -4.0675 4156TIP3 H269043 8.198 9.661 1.773 0.3513 0.0348 -0.1078 4157TIP3 OH269044 4.952 5.627 2.651 0.7086 -0.6293 0.2269 4157TIP3 H169045 4.906 5.565 2.708 0.9651 -1.0918 -0.0683 4157TIP3 H269046 5.010 5.573 2.598 -0.3420 -0.3559 -1.2935 4158TIP3 OH269047 5.430 9.409 1.259 -0.6303 0.0438 -0.1768 4158TIP3 H169048 5.387 9.324 1.261 2.2004 -1.6216 -2.3785 4158TIP3 H269049 5.447 9.425 1.166 1.7401 1.4289 0.4029 4159TIP3 OH269050 4.436 11.179 10.279 0.3038 0.6170 0.0011 4159TIP3 H169051 4.433 11.194 10.185 -0.2512 1.0005 0.0716 4159TIP3 H269052 4.520 11.136 10.295 -0.0364 -0.3788 -0.7919 4160TIP3 OH269053 0.144 2.907 10.408 -0.3691 -0.2499 -0.3248 4160TIP3 H169054 0.145 2.812 10.418 -1.8034 -0.2731 -0.0712 4160TIP3 H269055 0.234 2.930 10.385 0.3275 -1.5087 0.9768 4161TIP3 OH269056 2.809 9.687 3.987 0.3267 0.2890 0.2032 4161TIP3 H169057 2.833 9.739 4.063 1.2452 0.1447 0.0221 4161TIP3 H269058 2.890 9.678 3.937 -0.0974 -0.2520 -0.4078 4162TIP3 OH269059 3.911 0.906 0.115 -0.5099 0.5298 0.0418 4162TIP3 H169060 3.846 0.975 0.115 -0.5731 0.4805 -0.8506 4162TIP3 H269061 3.989 0.946 0.154 -0.5517 1.1022 -0.4445 4163TIP3 OH269062 1.511 4.305 3.275 -0.2944 -0.1947 0.6276 4163TIP3 H169063 1.600 4.299 3.310 -0.2216 1.5077 0.8444 4163TIP3 H269064 1.516 4.266 3.188 0.0799 -2.3196 1.5248 4164TIP3 OH269065 11.661 8.371 11.593 -0.0309 -0.0908 0.6971 4164TIP3 H169066 11.617 8.313 11.532 -0.9035 -0.4866 1.6869 4164TIP3 H269067 11.608 8.451 11.593 1.1695 0.7551 -0.6699 4165TIP3 OH269068 4.816 9.721 8.260 -0.4454 -0.3771 -0.9214 4165TIP3 H169069 4.743 9.764 8.304 -0.1585 0.0354 -0.8459 4165TIP3 H269070 4.858 9.791 8.209 0.0279 -0.5665 -0.7896 4166TIP3 OH269071 3.172 1.874 3.283 -0.7783 -0.2025 0.0445 4166TIP3 H169072 3.163 1.817 3.360 -0.3720 -1.2808 -0.6912 4166TIP3 H269073 3.128 1.827 3.213 -2.0249 1.2337 -0.1899 4167TIP3 OH269074 9.485 3.370 10.450 -0.1021 -0.0701 -0.3499 4167TIP3 H169075 9.417 3.414 10.399 -0.2839 -1.2696 -1.1847 4167TIP3 H269076 9.545 3.440 10.475 -0.9604 0.8159 -0.6784 4168TIP3 OH269077 3.719 9.005 8.921 -0.2668 -0.2028 0.2388 4168TIP3 H169078 3.774 9.082 8.906 0.2095 -1.0328 -2.9314 4168TIP3 H269079 3.677 9.023 9.006 1.7943 2.2894 0.8879 4169TIP3 OH269080 7.565 1.743 9.294 -0.3107 0.3564 0.4068 4169TIP3 H169081 7.486 1.788 9.265 -0.1807 -0.7628 -1.8205 4169TIP3 H269082 7.554 1.653 9.266 -0.1558 -0.9301 3.9707 4170TIP3 OH269083 5.659 2.181 2.304 -0.7491 0.7019 -0.7510 4170TIP3 H169084 5.625 2.270 2.301 -0.2849 0.9501 0.5310 4170TIP3 H269085 5.630 2.147 2.389 -0.1053 -0.0275 -0.8117 4171TIP3 OH269086 6.721 3.553 1.918 0.5482 -0.2241 0.8092 4171TIP3 H169087 6.716 3.544 1.823 -0.4817 -0.2076 0.8543 4171TIP3 H269088 6.796 3.499 1.943 -0.0241 -1.3879 0.1240 4172TIP3 OH269089 9.681 10.380 12.366 0.1806 0.0365 0.1748 4172TIP3 H169090 9.753 10.339 12.318 -1.0323 -0.8188 -0.9987 4172TIP3 H269091 9.649 10.449 12.309 -0.3106 0.0094 0.4032 4173TIP3 OH269092 7.201 2.297 3.875 -0.0982 0.1106 -0.0491 4173TIP3 H169093 7.159 2.230 3.821 0.6571 -1.2684 1.0093 4173TIP3 H269094 7.128 2.345 3.914 -0.6591 -0.2524 -0.6245 4174TIP3 OH269095 2.680 6.374 10.970 -0.5414 -0.0163 0.3863 4174TIP3 H169096 2.729 6.292 10.975 -0.2035 0.2448 1.9088 4174TIP3 H269097 2.683 6.398 10.878 -2.4183 -2.7523 -0.4996 4175TIP3 OH269098 2.615 0.412 10.121 -0.1931 0.4533 0.3823 4175TIP3 H169099 2.535 0.367 10.148 -0.7726 -0.0045 -1.8763 4175TIP3 H269100 2.603 0.502 10.152 -2.6765 0.9796 -1.7676 4176TIP3 OH269101 5.342 3.908 7.751 0.6358 0.4479 -0.3785 4176TIP3 H169102 5.362 4.001 7.744 1.2823 0.5004 1.6605 4176TIP3 H269103 5.364 3.873 7.664 2.4887 1.8052 -0.5180 4177TIP3 OH269104 1.438 3.062 11.193 -0.3313 -0.3424 0.3493 4177TIP3 H169105 1.514 3.119 11.201 0.7116 -1.4544 -1.0117 4177TIP3 H269106 1.363 3.119 11.209 0.7022 1.2108 -0.1294 4178TIP3 OH269107 8.455 1.043 12.230 -0.5596 -0.5542 -0.3839 4178TIP3 H169108 8.498 1.069 12.312 0.9688 -4.5853 0.3267 4178TIP3 H269109 8.528 1.025 12.170 -1.5174 -1.2989 -1.3678 4179TIP3 OH269110 8.581 9.134 12.260 -0.2331 0.0047 -0.0353 4179TIP3 H169111 8.677 9.140 12.251 -0.2219 -1.2434 -1.0394 4179TIP3 H269112 8.559 9.201 12.324 1.4203 -0.2715 0.8889 4180TIP3 OH269113 7.846 8.976 2.675 0.3576 -0.0984 -0.0925 4180TIP3 H169114 7.908 8.995 2.605 0.8412 -0.8616 0.1191 4180TIP3 H269115 7.816 9.062 2.704 2.0855 0.3533 0.4814 4181TIP3 OH269116 8.952 6.832 8.952 0.7175 0.1680 0.4731 4181TIP3 H169117 9.037 6.840 8.995 0.7731 1.3690 0.1752 4181TIP3 H269118 8.940 6.915 8.907 0.3109 -0.7652 -1.2113 4182TIP3 OH269119 7.246 7.202 0.382 -0.0698 -0.1657 -0.2000 4182TIP3 H169120 7.273 7.154 0.303 -0.2537 0.5653 -0.7220 4182TIP3 H269121 7.291 7.286 0.376 -0.3275 0.0148 0.3188 4183TIP3 OH269122 11.906 6.572 11.058 -0.1393 0.4956 0.0108 4183TIP3 H169123 11.838 6.541 11.118 0.7139 0.3521 0.9252 4183TIP3 H269124 11.895 6.667 11.058 -0.0226 0.5138 0.5575 4184TIP3 OH269125 1.088 4.799 10.424 -0.6257 0.3404 0.1771 4184TIP3 H169126 1.130 4.759 10.348 -2.3464 -0.8743 -0.1858 4184TIP3 H269127 1.125 4.888 10.428 1.3385 -0.4059 -0.5514 4185TIP3 OH269128 8.644 9.714 12.513 -0.1097 -0.7037 0.5919 4185TIP3 H169129 8.552 9.712 12.484 0.5022 -1.3079 -1.4336 4185TIP3 H269130 8.677 9.797 12.481 -0.4457 0.5817 3.2368 4186TIP3 OH269131 4.149 5.322 2.700 -0.1110 0.0780 -0.1645 4186TIP3 H169132 4.223 5.293 2.754 0.3329 0.0412 -0.7747 4186TIP3 H269133 4.189 5.347 2.617 -0.7662 0.2700 -0.4300 4187TIP3 OH269134 10.574 10.188 12.523 0.0647 0.4062 -0.2459 4187TIP3 H169135 10.576 10.098 12.556 -0.4179 0.5357 0.1556 4187TIP3 H269136 10.489 10.196 12.480 -0.3162 0.9553 0.5776 4188TIP3 OH269137 5.705 9.577 11.209 -0.3652 -0.2283 -0.0300 4188TIP3 H169138 5.700 9.621 11.294 -1.2802 -0.1297 -0.1269 4188TIP3 H269139 5.796 9.586 11.183 -0.5702 1.8145 -0.1597 4189TIP3 OH269140 10.244 10.476 9.891 -0.5201 -0.1637 0.6134 4189TIP3 H169141 10.197 10.429 9.960 -0.5139 0.5772 1.1352 4189TIP3 H269142 10.336 10.470 9.916 -0.6725 2.0326 1.9382 4190TIP3 OH269143 4.158 8.311 10.334 -0.0120 0.1276 0.5191 4190TIP3 H169144 4.119 8.311 10.247 0.1857 -1.3280 0.4116 4190TIP3 H269145 4.139 8.224 10.369 1.3783 0.0844 1.2454 4191TIP3 OH269146 4.125 4.514 3.567 -0.3792 0.3993 -0.3282 4191TIP3 H169147 4.060 4.581 3.545 -0.2302 0.8972 0.6743 4191TIP3 H269148 4.074 4.445 3.608 -0.2484 1.0147 0.9332 4192TIP3 OH269149 3.248 7.788 0.377 0.6516 -0.6621 -0.1714 4192TIP3 H169150 3.336 7.821 0.392 0.5139 -0.0429 -0.6889 4192TIP3 H269151 3.190 7.860 0.402 0.2623 -1.2818 0.7526 4193TIP3 OH269152 8.337 2.579 3.700 -0.3428 0.2860 -0.0659 4193TIP3 H169153 8.242 2.588 3.709 -0.0350 3.5572 1.6091 4193TIP3 H269154 8.370 2.600 3.788 1.9590 1.3358 -1.1162 4194TIP3 OH269155 10.483 4.046 2.972 -0.6312 -0.3607 0.2333 4194TIP3 H169156 10.527 4.118 3.019 0.6614 -0.9976 0.0484 4194TIP3 H269157 10.461 4.084 2.887 1.9786 -0.7077 -0.7049 4195TIP3 OH269158 1.815 2.631 8.311 -0.1042 -0.2072 0.1558 4195TIP3 H169159 1.727 2.608 8.282 -1.0717 0.2802 2.5039 4195TIP3 H269160 1.807 2.719 8.347 1.1863 -0.3818 0.9710 4196TIP3 OH269161 6.797 3.451 3.139 -0.0753 -0.0671 0.3083 4196TIP3 H169162 6.851 3.402 3.077 -0.8367 -1.7687 0.9321 4196TIP3 H269163 6.855 3.469 3.213 0.1868 -0.0839 0.1093 4197TIP3 OH269164 0.719 6.230 10.222 -0.5482 0.2766 -0.3653 4197TIP3 H169165 0.636 6.202 10.261 -0.3780 -0.7504 -0.7021 4197TIP3 H269166 0.719 6.190 10.135 -0.4584 1.6709 -1.0347 4198TIP3 OH269167 4.524 9.890 0.408 -0.1834 -0.0202 0.3762 4198TIP3 H169168 4.574 9.970 0.393 -0.1919 0.0363 0.6510 4198TIP3 H269169 4.437 9.911 0.374 0.1044 -0.2909 -0.5750 4199TIP3 OH269170 8.504 2.088 11.974 0.0510 0.0682 -0.1771 4199TIP3 H169171 8.505 2.112 11.881 2.0729 0.4058 -0.1264 4199TIP3 H269172 8.526 1.995 11.975 0.3752 0.1449 -0.0329 4200TIP3 OH269173 2.789 6.957 4.250 0.2965 0.4961 -0.2037 4200TIP3 H169174 2.817 6.885 4.194 3.1811 0.2063 1.3851 4200TIP3 H269175 2.869 7.008 4.265 -1.4565 3.6108 -0.5887 4201TIP3 OH269176 2.462 9.060 0.942 -0.5306 -0.4017 -0.3467 4201TIP3 H169177 2.549 9.085 0.971 -0.3483 0.5713 -1.6427 4201TIP3 H269178 2.423 9.016 1.018 0.3637 0.8792 0.8961 4202TIP3 OH269179 2.474 0.366 1.763 -0.1927 -0.5173 -0.0674 4202TIP3 H169180 2.470 0.436 1.698 -1.1976 -0.0612 0.4773 4202TIP3 H269181 2.425 0.399 1.838 -1.0508 -1.9658 0.0424 4203TIP3 OH269182 6.828 2.478 12.351 0.1244 -0.1819 0.2483 4203TIP3 H169183 6.766 2.448 12.285 0.9466 0.4859 -0.8499 4203TIP3 H269184 6.888 2.405 12.364 0.2677 -0.1329 -0.1328 4204TIP3 OH269185 10.055 8.711 3.544 0.0960 -1.0988 0.3613 4204TIP3 H169186 9.984 8.775 3.536 -0.2751 -1.3929 1.1497 4204TIP3 H269187 10.024 8.635 3.495 0.5418 -0.6915 -0.5846 4205TIP3 OH269188 1.297 6.172 10.143 0.1570 0.1675 -0.0734 4205TIP3 H169189 1.356 6.147 10.214 0.0910 0.5458 0.1194 4205TIP3 H269190 1.338 6.249 10.103 -0.8042 1.1859 0.8457 4206TIP3 OH269191 3.005 0.756 0.618 -0.3329 -0.0602 -0.1245 4206TIP3 H169192 3.089 0.749 0.664 0.8393 -1.9917 -2.3802 4206TIP3 H269193 2.948 0.694 0.664 -0.3040 0.6132 0.8638 4207TIP3 OH269194 6.466 2.316 0.657 -0.2572 0.7504 0.1548 4207TIP3 H169195 6.489 2.237 0.705 -2.0659 0.2731 0.3000 4207TIP3 H269196 6.549 2.363 0.646 1.1025 -1.7216 -1.0044 4208TIP3 OH269197 4.887 0.139 10.048 -0.1654 0.2792 -0.4379 4208TIP3 H169198 4.905 0.230 10.024 1.3005 0.3296 0.6648 4208TIP3 H269199 4.941 0.087 9.988 1.9425 0.3361 1.2614 4209TIP3 OH269200 11.882 4.894 0.057 -0.0331 -0.2967 -0.4450 4209TIP3 H169201 11.851 4.838 0.127 1.6834 -0.1951 0.4750 4209TIP3 H269202 11.916 4.972 0.103 1.1775 -0.2597 -1.3520 4210TIP3 OH269203 5.898 8.956 3.261 0.0846 -0.1693 0.0515 4210TIP3 H169204 5.869 8.868 3.239 0.4673 -0.1688 -0.4817 4210TIP3 H269205 5.817 9.004 3.282 -0.0634 -0.8354 1.0931 4211TIP3 OH269206 0.051 6.928 10.820 -0.0947 -0.3261 -0.3986 4211TIP3 H169207 0.008 7.004 10.859 1.0943 0.6256 -0.9015 4211TIP3 H269208 0.138 6.925 10.860 0.4970 -0.3820 -1.6313 4212TIP3 OH269209 6.863 6.394 1.873 0.1238 -0.3531 -0.0372 4212TIP3 H169210 6.912 6.406 1.954 -1.5595 -1.3728 1.1983 4212TIP3 H269211 6.821 6.308 1.883 -1.2308 0.1101 -1.3740 4213TIP3 OH269212 9.835 5.415 0.404 -0.4491 0.1565 -0.6181 4213TIP3 H169213 9.911 5.368 0.371 0.1158 1.7791 -1.7657 4213TIP3 H269214 9.789 5.444 0.325 -1.9824 -0.3340 0.0548 4214TIP3 OH269215 7.435 2.413 7.998 0.1111 -0.7681 0.4071 4214TIP3 H169216 7.506 2.476 8.012 -1.1420 0.8906 -0.3879 4214TIP3 H269217 7.478 2.328 8.002 2.0241 0.1492 0.6621 4215TIP3 OH269218 0.206 11.795 1.305 -0.5345 0.7083 -0.2542 4215TIP3 H169219 0.179 11.852 1.377 -1.5572 -0.7077 0.5441 4215TIP3 H269220 0.163 11.711 1.324 1.8471 -0.7039 -0.7166 4216TIP3 OH269221 11.051 9.835 8.793 0.1073 -0.0547 -0.1259 4216TIP3 H169222 11.118 9.872 8.734 -0.8697 1.0729 -0.5700 4216TIP3 H269223 11.102 9.788 8.860 1.3012 -0.0313 -0.9755 4217TIP3 OH269224 6.167 11.418 3.849 0.1417 -0.0253 -0.0617 4217TIP3 H169225 6.109 11.366 3.905 1.4616 -0.1811 1.2185 4217TIP3 H269226 6.160 11.507 3.883 1.3607 -0.2146 0.7729 4218TIP3 OH269227 3.018 0.487 0.832 -0.6452 0.6693 0.0310 4218TIP3 H169228 2.968 0.427 0.888 -0.0715 1.3719 1.3520 4218TIP3 H269229 3.002 0.573 0.871 -1.2320 1.3672 -1.6606 4219TIP3 OH269230 3.491 7.627 11.331 -0.2173 -0.2833 -0.4593 4219TIP3 H169231 3.489 7.540 11.370 -0.6241 0.9266 2.4852 4219TIP3 H269232 3.578 7.660 11.351 -0.3594 0.2999 -0.7780 4220TIP3 OH269233 11.565 7.865 1.781 0.2252 -0.1568 -0.1596 4220TIP3 H169234 11.516 7.946 1.785 -0.6329 -0.7061 1.0186 4220TIP3 H269235 11.605 7.865 1.694 -2.2326 0.0936 -1.3614 4221TIP3 OH269236 10.098 6.825 9.073 0.3607 0.6562 0.2544 4221TIP3 H169237 10.168 6.811 9.137 2.1077 3.0500 -0.9611 4221TIP3 H269238 10.123 6.906 9.028 -2.2261 0.5506 -1.5792 4222TIP3 OH269239 0.036 6.303 12.246 0.0036 -0.2741 -0.0163 4222TIP3 H169240 0.119 6.284 12.288 0.4861 0.0605 -0.8032 4222TIP3 H269241 0.019 6.227 12.190 -0.9323 -0.9994 1.1755 4223TIP3 OH269242 0.537 1.499 0.834 -0.3389 0.5114 0.3020 4223TIP3 H169243 0.517 1.429 0.772 -1.3396 1.4661 -0.5045 4223TIP3 H269244 0.542 1.578 0.780 -4.0244 1.8864 1.6382 4224TIP3 OH269245 3.686 4.071 11.266 0.2481 0.7777 0.4486 4224TIP3 H169246 3.621 4.127 11.307 0.8033 1.3691 0.5498 4224TIP3 H269247 3.656 3.982 11.282 -1.5855 1.0227 -1.2088 4225TIP3 OH269248 9.921 8.368 4.121 0.1882 0.2979 0.1064 4225TIP3 H169249 9.852 8.414 4.073 1.0867 0.4309 -1.0949 4225TIP3 H269250 9.996 8.368 4.062 1.4299 0.6645 1.6172 4226TIP3 OH269251 3.008 9.194 1.887 0.1635 -0.5250 -0.4008 4226TIP3 H169252 2.941 9.218 1.823 -0.2291 0.8370 0.4708 4226TIP3 H269253 2.958 9.162 1.962 0.3143 2.0259 0.8980 4227TIP3 OH269254 9.424 5.507 12.946 -0.0129 -0.4841 -0.4145 4227TIP3 H169255 9.415 5.538 13.036 1.3740 1.5742 -0.9108 4227TIP3 H269256 9.454 5.416 12.954 1.0353 -0.0365 1.2349 4228TIP3 OH269257 0.783 10.678 11.008 0.3210 0.9255 -0.2360 4228TIP3 H169258 0.795 10.745 10.940 0.5482 1.5131 0.3694 4228TIP3 H269259 0.845 10.609 10.985 0.5845 1.2417 -0.4785 4229TIP3 OH269260 10.901 9.336 12.756 -0.0807 0.2358 -0.0290 4229TIP3 H169261 10.849 9.384 12.820 0.2603 -1.2166 1.4285 4229TIP3 H269262 10.992 9.351 12.782 0.0753 -0.2287 -0.2835 4230TIP3 OH269263 5.099 8.662 9.736 1.1376 0.2490 0.3132 4230TIP3 H169264 5.015 8.683 9.696 0.1935 -0.6405 1.7193 4230TIP3 H269265 5.136 8.593 9.681 -0.0425 -0.8181 0.8000 4231TIP3 OH269266 3.169 5.083 10.932 0.6587 0.0554 -0.1764 4231TIP3 H169267 3.197 5.171 10.957 -1.5472 0.5533 0.7616 4231TIP3 H269268 3.129 5.094 10.846 -1.9599 0.5542 1.0119 4232TIP3 OH269269 3.594 1.221 10.722 -0.2139 -0.3309 0.8314 4232TIP3 H169270 3.657 1.219 10.794 0.4593 -1.0908 0.2521 4232TIP3 H269271 3.525 1.160 10.748 1.5273 -3.0125 -0.4165 4233TIP3 OH269272 3.768 1.519 1.215 -0.6805 0.1722 0.0588 4233TIP3 H169273 3.822 1.504 1.293 0.2780 2.4609 -0.0974 4233TIP3 H269274 3.827 1.562 1.153 -1.5973 -1.0204 -1.7290 4234TIP3 OH269275 5.596 7.732 1.585 0.2942 -0.0675 -0.2541 4234TIP3 H169276 5.688 7.711 1.571 0.2915 -0.9700 0.9290 4234TIP3 H269277 5.587 7.822 1.554 1.6231 0.1237 -0.1448 4235TIP3 OH269278 5.655 7.188 2.016 -0.5911 -0.1344 -0.5735 4235TIP3 H169279 5.692 7.110 2.057 0.8172 1.0518 0.5376 4235TIP3 H269280 5.726 7.224 1.964 -0.6185 1.3288 0.3325 4236TIP3 OH269281 3.338 4.459 12.097 -0.3440 0.4934 0.2417 4236TIP3 H169282 3.355 4.458 12.003 -1.6268 1.6343 -0.0237 4236TIP3 H269283 3.312 4.549 12.117 -1.1324 0.0242 1.4907 4237TIP3 OH269284 9.738 2.172 1.472 -0.3476 0.0561 -0.0168 4237TIP3 H169285 9.768 2.254 1.432 -1.1549 0.4887 0.2412 4237TIP3 H269286 9.713 2.195 1.561 0.3170 -0.6709 0.3715 4238TIP3 OH269287 0.894 0.747 11.924 0.4534 0.0338 0.2118 4238TIP3 H169288 0.840 0.732 11.847 -0.6669 -0.4893 1.0703 4238TIP3 H269289 0.980 0.770 11.889 -0.0851 0.0273 -1.1826 4239TIP3 OH269290 3.218 3.976 4.096 -0.0795 0.0720 -0.1215 4239TIP3 H169291 3.238 4.069 4.082 1.0936 0.0767 1.3589 4239TIP3 H269292 3.301 3.931 4.081 -0.6952 -0.7981 -1.0504 4240TIP3 OH269293 5.503 5.916 9.871 1.0279 0.4989 0.1759 4240TIP3 H169294 5.515 5.900 9.965 0.4932 0.5935 0.2642 4240TIP3 H269295 5.577 5.871 9.829 0.4620 -0.8177 0.5380 4241TIP3 OH269296 4.982 2.388 1.085 -0.4555 0.7416 -0.0853 4241TIP3 H169297 5.006 2.475 1.052 -0.0397 0.0900 -1.5430 4241TIP3 H269298 5.007 2.327 1.016 -2.0223 -0.4313 0.3154 4242TIP3 OH269299 8.030 9.687 10.440 0.5493 -0.0388 0.0663 4242TIP3 H169300 7.936 9.684 10.456 0.8018 -0.0300 1.6625 4242TIP3 H269301 8.039 9.738 10.359 -0.7191 1.8538 1.0311 4243TIP3 OH269302 3.540 0.189 13.018 -0.4748 0.3237 -0.3886 4243TIP3 H169303 3.578 0.276 13.002 -2.9348 1.3348 -1.1254 4243TIP3 H269304 3.447 0.200 13.001 -1.0013 -2.2677 0.4367 4244TIP3 OH269305 6.975 3.363 1.234 0.2053 -0.2342 0.4833 4244TIP3 H169306 6.911 3.418 1.279 0.0103 -0.4628 0.4856 4244TIP3 H269307 6.995 3.294 1.297 -0.8970 -1.1916 -0.1815 4245TIP3 OH269308 0.812 4.287 9.467 0.1052 0.9224 0.1549 4245TIP3 H169309 0.857 4.289 9.552 -0.7863 -0.1383 0.6625 4245TIP3 H269310 0.840 4.369 9.424 1.7774 0.7438 0.8167 4246TIP3 OH269311 11.645 9.244 4.377 0.1272 0.2774 -0.1346 4246TIP3 H169312 11.669 9.246 4.470 -0.5056 -0.9089 0.0703 4246TIP3 H269313 11.622 9.335 4.356 -1.1539 0.3086 1.2604 4247TIP3 OH269314 7.438 9.860 9.587 0.5444 -0.3540 -0.3370 4247TIP3 H169315 7.452 9.810 9.668 0.8754 -0.5265 -0.4974 4247TIP3 H269316 7.351 9.833 9.557 0.5526 -0.5286 -0.2080 4248TIP3 OH269317 0.119 1.025 9.140 0.3591 -0.5302 0.5972 4248TIP3 H169318 0.066 1.044 9.063 -0.1171 1.5495 1.3704 4248TIP3 H269319 0.101 0.933 9.159 -0.2202 -0.8390 -1.2014 4249TIP3 OH269320 9.855 5.536 5.137 -0.5910 -0.1287 0.3086 4249TIP3 H169321 9.866 5.448 5.102 -0.3915 0.1308 -0.2989 4249TIP3 H269322 9.876 5.528 5.230 -0.8362 -0.7730 0.3092 4250TIP3 OH269323 11.274 0.818 2.851 -0.1809 -0.2843 0.4237 4250TIP3 H169324 11.261 0.723 2.851 -0.5579 -0.2342 0.4114 4250TIP3 H269325 11.301 0.839 2.762 -1.0997 -0.2517 0.1392 4251TIP3 OH269326 9.724 9.437 11.716 -0.1215 -0.3880 -0.2513 4251TIP3 H169327 9.691 9.357 11.676 -0.8513 0.5953 -1.6885 4251TIP3 H269328 9.654 9.466 11.774 -0.7721 0.3479 -1.3799 4252TIP3 OH269329 7.473 4.575 2.462 -0.7134 -0.4552 -0.2718 4252TIP3 H169330 7.463 4.517 2.386 -1.4101 -2.3108 1.1642 4252TIP3 H269331 7.481 4.663 2.424 1.8953 -1.5494 -2.6515 4253TIP3 OH269332 4.195 6.928 0.232 0.0248 0.0510 0.2821 4253TIP3 H169333 4.144 6.860 0.188 0.3498 1.0414 -1.7833 4253TIP3 H269334 4.220 6.890 0.316 -0.9979 -1.8200 -0.2153 4254TIP3 OH269335 11.415 0.559 2.380 -0.1417 -0.7504 0.7699 4254TIP3 H169336 11.434 0.625 2.447 -1.0524 -1.0993 1.3849 4254TIP3 H269337 11.451 0.478 2.416 1.3433 -0.5404 -0.1659 4255TIP3 OH269338 2.629 3.964 12.568 0.1270 0.0332 -0.3384 4255TIP3 H169339 2.667 3.900 12.507 -2.4143 -0.8351 -1.1294 4255TIP3 H269340 2.673 4.046 12.546 1.8774 -0.9768 -0.8298 4256TIP3 OH269341 10.457 7.950 2.494 0.6399 0.6087 0.5140 4256TIP3 H169342 10.413 7.953 2.409 0.6019 2.5017 0.5643 4256TIP3 H269343 10.458 7.857 2.517 1.4260 -0.0513 -1.9454 4257TIP3 OH269344 8.376 1.286 10.911 0.2447 -0.5943 0.2590 4257TIP3 H169345 8.470 1.282 10.926 0.5239 -1.0116 -1.4847 4257TIP3 H269346 8.366 1.291 10.816 -1.4821 -0.0705 0.4330 4258TIP3 OH269347 3.833 3.851 4.463 -0.7153 -0.1602 -0.5214 4258TIP3 H169348 3.809 3.786 4.529 -0.5006 0.1242 -0.1627 4258TIP3 H269349 3.817 3.935 4.505 -0.1713 0.0235 -0.6742 4259TIP3 OH269350 7.805 4.134 2.758 0.3565 0.5324 0.5911 4259TIP3 H169351 7.771 4.076 2.826 0.2639 -1.1135 -0.8064 4259TIP3 H269352 7.728 4.178 2.723 0.0805 -0.4384 -0.0670 4260TIP3 OH269353 4.278 10.570 12.207 -0.0902 -0.1685 -0.2761 4260TIP3 H169354 4.264 10.565 12.302 1.2902 1.6977 0.0925 4260TIP3 H269355 4.194 10.545 12.169 -1.3112 0.9953 1.4990 4261TIP3 OH269356 1.779 6.444 1.965 -0.3861 0.1915 0.2014 4261TIP3 H169357 1.693 6.485 1.956 0.1681 1.5014 0.5872 4261TIP3 H269358 1.781 6.412 2.055 -0.8139 -0.6989 -0.0954 4262TIP3 OH269359 9.194 11.498 9.466 -0.2271 -0.1499 0.5551 4262TIP3 H169360 9.198 11.575 9.410 2.5050 -0.9543 -0.5145 4262TIP3 H269361 9.241 11.524 9.545 0.3427 -0.5694 0.3603 4263TIP3 OH269362 9.927 9.000 2.929 0.0593 -0.1174 -0.3079 4263TIP3 H169363 9.932 8.906 2.910 0.3540 -0.0017 -0.8345 4263TIP3 H269364 9.862 9.034 2.868 -0.5107 -0.0812 0.3130 4264TIP3 OH269365 4.104 5.759 1.412 -0.1061 -0.4519 -0.2951 4264TIP3 H169366 4.061 5.809 1.344 -0.1281 0.4231 0.3478 4264TIP3 H269367 4.190 5.737 1.375 0.2206 0.7604 -0.2888 4265TIP3 OH269368 8.589 9.562 0.138 -0.4094 -0.2542 -0.2557 4265TIP3 H169369 8.659 9.614 0.098 -0.5520 -0.6130 -0.9966 4265TIP3 H269370 8.543 9.623 0.195 0.8497 -0.1474 0.6748 4266TIP3 OH269371 9.195 5.777 4.321 -0.2392 0.0200 -0.1715 4266TIP3 H169372 9.237 5.691 4.316 -1.1448 -0.3907 -1.2345 4266TIP3 H269373 9.160 5.782 4.410 2.6632 0.7205 1.0484 4267TIP3 OH269374 9.491 4.755 2.515 -0.4583 0.4423 -0.2408 4267TIP3 H169375 9.447 4.839 2.520 -1.1816 0.0723 -0.3491 4267TIP3 H269376 9.494 4.734 2.422 0.6385 0.8141 -0.3120 4268TIP3 OH269377 10.150 10.846 1.139 -0.2606 0.2822 -0.0264 4268TIP3 H169378 10.087 10.809 1.077 -2.0211 0.7611 1.3886 4268TIP3 H269379 10.228 10.863 1.087 -1.0135 -1.0762 -1.6926 4269TIP3 OH269380 9.620 5.923 8.219 0.6624 -0.7467 -0.1676 4269TIP3 H169381 9.706 5.949 8.187 0.3238 -1.1981 -1.4757 4269TIP3 H269382 9.570 6.005 8.221 1.1872 -0.4284 0.8924 4270TIP3 OH269383 6.014 7.569 0.719 0.7476 -0.0374 -0.1585 4270TIP3 H169384 6.029 7.664 0.713 -1.0793 0.4220 1.5087 4270TIP3 H269385 6.063 7.542 0.797 3.3221 -1.0389 -1.9684 4271TIP3 OH269386 8.166 10.364 11.697 -0.3928 0.2959 -0.0645 4271TIP3 H169387 8.146 10.394 11.785 0.0419 -1.2823 0.6233 4271TIP3 H269388 8.103 10.294 11.681 0.9648 -0.9869 -0.0500 4272TIP3 OH269389 9.621 9.314 0.054 -0.3534 0.7311 -0.2150 4272TIP3 H169390 9.712 9.303 0.024 -0.4129 -0.7775 0.1184 4272TIP3 H269391 9.587 9.226 0.062 -0.9369 1.1027 2.4697 4273TIP3 OH269392 10.206 10.951 11.658 0.0595 0.1470 0.4235 4273TIP3 H169393 10.168 11.037 11.675 0.4600 0.3533 0.2911 4273TIP3 H269394 10.161 10.919 11.580 1.3500 1.1551 -0.7911 4274TIP3 OH269395 10.447 9.818 9.635 0.2923 -0.3330 -0.5400 4274TIP3 H169396 10.458 9.885 9.703 -1.7620 0.2196 -0.6706 4274TIP3 H269397 10.352 9.801 9.634 0.3990 -1.0463 -2.5716 4275TIP3 OH269398 4.938 1.877 13.006 -0.1834 1.0164 0.4609 4275TIP3 H169399 4.972 1.960 13.041 -0.6734 0.9101 1.2050 4275TIP3 H269400 5.015 1.823 12.992 0.0529 1.2198 0.9732 4276TIP3 OH269401 1.633 0.327 10.801 -0.1718 -0.3982 0.3779 4276TIP3 H169402 1.546 0.332 10.761 -0.4468 1.2831 1.0759 4276TIP3 H269403 1.649 0.416 10.834 0.0047 -1.6266 3.9891 4277TIP3 OH269404 7.505 2.895 1.147 0.2599 0.2463 0.0394 4277TIP3 H169405 7.553 2.813 1.135 0.4145 0.3289 0.0870 4277TIP3 H269406 7.561 2.961 1.107 -0.1501 0.2452 -0.5564 4278TIP3 OH269407 4.573 2.375 7.851 -0.4628 0.3604 -0.1486 4278TIP3 H169408 4.636 2.413 7.912 -1.6612 0.6117 0.9948 4278TIP3 H269409 4.523 2.451 7.819 0.0170 0.2048 -1.2919 4279TIP3 OH269410 5.100 5.656 9.257 0.0952 -0.3224 -0.5188 4279TIP3 H169411 5.035 5.681 9.322 -1.6514 2.9008 -3.2035 4279TIP3 H269412 5.057 5.587 9.205 0.2461 -0.6419 -0.2278 4280TIP3 OH269413 8.031 0.399 12.292 -0.4530 -0.3605 0.4834 4280TIP3 H169414 8.038 0.306 12.311 1.0234 -0.6201 -1.1399 4280TIP3 H269415 8.048 0.442 12.376 -1.6928 -1.5263 1.3663 4281TIP3 OH269416 6.369 9.880 3.099 0.2109 -0.0184 0.2083 4281TIP3 H169417 6.379 9.814 3.030 -0.6158 -0.8171 0.8298 4281TIP3 H269418 6.418 9.844 3.173 0.1574 0.2925 0.3944 4282TIP3 OH269419 1.277 2.839 9.327 -0.2884 0.6823 0.8309 4282TIP3 H169420 1.346 2.893 9.289 1.2542 -1.1266 0.9150 4282TIP3 H269421 1.288 2.753 9.286 -2.1927 0.1944 1.2305 4283TIP3 OH269422 2.808 6.383 1.768 0.2035 0.1708 0.3644 4283TIP3 H169423 2.813 6.463 1.715 -0.4693 -1.2139 -1.9229 4283TIP3 H269424 2.718 6.380 1.798 0.0970 0.0303 0.0345 4284TIP3 OH269425 5.819 5.111 8.141 0.0410 0.3306 0.1575 4284TIP3 H169426 5.856 5.172 8.076 0.6150 -0.6010 -0.4174 4284TIP3 H269427 5.764 5.052 8.090 -1.1207 0.8028 0.8155 4285TIP3 OH269428 10.475 4.214 11.862 -0.6144 -0.5846 -0.4621 4285TIP3 H169429 10.424 4.278 11.911 -0.6363 -0.5330 -0.5521 4285TIP3 H269430 10.460 4.131 11.908 0.1602 -0.3617 0.2123 4286TIP3 OH269431 2.949 8.034 3.532 -0.2208 0.4507 -0.2928 4286TIP3 H169432 3.034 8.061 3.565 -0.0742 -1.6088 1.1957 4286TIP3 H269433 2.964 7.949 3.492 -1.7396 -0.5490 1.1129 4287TIP3 OH269434 6.895 3.505 12.279 0.1807 0.8654 -0.8128 4287TIP3 H169435 6.852 3.590 12.265 0.7106 1.1507 -0.7536 4287TIP3 H269436 6.978 3.527 12.320 -0.9409 0.1015 2.1057 4288TIP3 OH269437 6.023 7.566 10.863 0.1849 -0.1305 -0.0413 4288TIP3 H169438 5.969 7.642 10.842 0.9720 0.3122 -0.5559 4288TIP3 H269439 5.986 7.495 10.811 -0.9281 -0.2627 0.9028 4289TIP3 OH269440 8.136 0.021 3.252 -0.6133 -0.1269 0.0386 4289TIP3 H169441 8.174 0.108 3.241 -0.0491 -0.2921 0.5963 4289TIP3 H269442 8.059 0.036 3.307 -0.4339 0.0098 0.2586 4290TIP3 OH269443 1.392 9.867 11.434 0.4316 0.1837 -0.1186 4290TIP3 H169444 1.303 9.899 11.449 0.2600 -0.7861 1.1056 4290TIP3 H269445 1.389 9.827 11.347 -0.6140 -0.6965 0.2919 4291TIP3 OH269446 7.922 1.943 2.387 -0.1968 0.0200 0.6411 4291TIP3 H169447 7.869 1.917 2.312 -0.0562 1.4686 0.0022 4291TIP3 H269448 8.005 1.896 2.375 0.3092 1.2129 -0.8587 4292TIP3 OH269449 3.584 3.812 12.149 -0.2670 -0.2624 0.4537 4292TIP3 H169450 3.543 3.861 12.077 0.2615 0.3549 0.5612 4292TIP3 H269451 3.515 3.754 12.181 -1.3211 1.2963 1.1445 4293TIP3 OH269452 8.136 10.473 1.395 -0.7039 -0.5606 -0.0088 4293TIP3 H169453 8.115 10.427 1.477 -0.7269 -0.2254 0.1736 4293TIP3 H269454 8.180 10.553 1.423 -3.0723 0.9031 -0.1708 4294TIP3 OH269455 10.140 9.723 12.210 -0.1195 0.6304 0.3088 4294TIP3 H169456 10.234 9.719 12.227 -0.2570 1.2760 1.3291 4294TIP3 H269457 10.100 9.681 12.287 -0.7480 2.9065 1.3069 4295TIP3 OH269458 0.843 7.713 10.271 0.3034 0.0070 0.1517 4295TIP3 H169459 0.755 7.747 10.249 0.4473 0.5484 0.3884 4295TIP3 H269460 0.854 7.638 10.213 0.2479 0.7797 -0.8977 4296TIP3 OH269461 1.465 6.760 1.503 0.6618 0.5634 0.4867 4296TIP3 H169462 1.495 6.673 1.528 -1.5821 -0.7119 -0.9370 4296TIP3 H269463 1.489 6.816 1.577 0.1396 -1.7074 2.4924 4297TIP3 OH269464 11.294 5.679 8.755 -0.1571 -0.0987 0.1922 4297TIP3 H169465 11.329 5.592 8.774 1.3121 -0.4846 -3.4146 4297TIP3 H269466 11.218 5.663 8.699 -0.5020 0.9301 0.3362 4298TIP3 OH269467 10.823 6.134 9.763 -0.1438 0.1968 -0.3350 4298TIP3 H169468 10.735 6.101 9.780 -0.0600 0.0143 -0.2527 4298TIP3 H269469 10.810 6.217 9.717 -0.4832 2.2155 3.0725 4299TIP3 OH269470 8.124 1.349 8.452 -0.1407 -0.6755 0.6456 4299TIP3 H169471 8.063 1.344 8.378 -0.1507 -0.2653 0.6250 4299TIP3 H269472 8.141 1.258 8.474 0.5285 -0.8295 -0.4156 4300TIP3 OH269473 7.231 2.498 2.205 0.6480 0.4290 0.5489 4300TIP3 H169474 7.295 2.436 2.172 -2.8214 -2.7951 -0.7202 4300TIP3 H269475 7.203 2.548 2.128 0.4303 0.6641 0.7768 4301TIP3 OH269476 3.581 2.623 3.721 -0.3889 -0.1478 0.1658 4301TIP3 H169477 3.492 2.601 3.749 -1.1860 0.1548 -1.9438 4301TIP3 H269478 3.577 2.717 3.703 -0.3908 -0.5686 -2.3457 4302TIP3 OH269479 6.380 -0.037 2.219 -0.8466 0.0642 -0.4597 4302TIP3 H169480 6.300 0.004 2.184 -0.8770 1.0285 0.6711 4302TIP3 H269481 6.434 0.037 2.247 -0.7574 -0.6486 1.3438 4303TIP3 OH269482 4.680 3.021 0.567 -0.1805 0.2722 -0.4703 4303TIP3 H169483 4.623 3.059 0.634 0.2996 -0.1255 0.1839 4303TIP3 H269484 4.721 3.097 0.525 -1.9679 0.6289 -1.7058 4304TIP3 OH269485 7.099 0.725 8.568 0.7079 -0.1525 -0.2132 4304TIP3 H169486 7.158 0.661 8.529 0.7181 0.0562 -0.5405 4304TIP3 H269487 7.143 0.809 8.556 0.0354 0.0894 -1.0662 4305TIP3 OH269488 4.793 6.894 9.001 0.4238 -0.1810 0.3731 4305TIP3 H169489 4.802 6.840 9.079 -1.0133 -1.2945 -0.1891 4305TIP3 H269490 4.842 6.974 9.021 -0.1636 -0.3076 2.5249 4306TIP3 OH269491 2.806 9.319 0.781 0.2604 -0.2566 -0.5950 4306TIP3 H169492 2.733 9.382 0.786 1.2140 0.8398 0.1167 4306TIP3 H269493 2.817 9.303 0.687 0.1631 0.8701 -0.8222 4307TIP3 OH269494 1.970 11.231 12.878 0.4128 -0.8070 0.8849 4307TIP3 H169495 1.920 11.167 12.929 -2.8871 -0.0226 -1.0703 4307TIP3 H269496 1.952 11.315 12.921 0.8739 -0.6155 0.7089 4308TIP3 OH269497 10.584 6.081 9.296 0.1478 0.0397 -0.6366 4308TIP3 H169498 10.543 6.083 9.210 -0.5122 1.9879 -0.3379 4308TIP3 H269499 10.651 6.150 9.292 0.5642 -0.2988 0.1913 4309TIP3 OH269500 7.608 1.538 2.123 0.1018 -0.1730 0.1565 4309TIP3 H169501 7.591 1.483 2.199 0.0362 0.4006 0.5577 4309TIP3 H269502 7.695 1.573 2.137 -0.2699 0.6590 0.4164 4310TIP3 OH269503 6.285 7.885 9.271 -0.1311 0.1699 -0.5145 4310TIP3 H169504 6.343 7.858 9.342 0.5047 -0.6323 -1.3089 4310TIP3 H269505 6.263 7.976 9.291 -0.0431 -0.0747 0.7466 4311TIP3 OH269506 10.413 2.670 8.787 0.0267 -0.1372 -0.2827 4311TIP3 H169507 10.323 2.661 8.757 0.3811 -0.0555 -1.4139 4311TIP3 H269508 10.406 2.677 8.882 -0.9266 -3.6428 0.0377 4312TIP3 OH269509 8.553 1.830 12.035 -0.7006 0.5977 -0.5743 4312TIP3 H169510 8.595 1.834 12.120 -0.4413 1.8322 -0.7455 4312TIP3 H269511 8.531 1.738 12.024 -1.3681 0.5170 1.1231 4313TIP3 OH269512 2.650 4.000 10.306 -0.5642 0.3306 -0.4770 4313TIP3 H169513 2.691 4.022 10.222 -0.9303 -0.3828 -0.8424 4313TIP3 H269514 2.722 4.006 10.369 -0.1113 0.0831 -0.9601 4314TIP3 OH269515 4.719 2.139 8.579 0.5769 -0.3117 0.3450 4314TIP3 H169516 4.729 2.211 8.517 -2.1829 -0.0238 0.1207 4314TIP3 H269517 4.714 2.061 8.525 2.2276 -0.5926 0.5208 4315TIP3 OH269518 5.556 9.316 3.814 -0.1179 -0.2559 1.0446 4315TIP3 H169519 5.510 9.354 3.889 -1.4015 -0.4285 0.3765 4315TIP3 H269520 5.543 9.222 3.823 -1.4503 -0.2028 -0.1014 4316TIP3 OH269521 11.190 7.632 11.728 -0.3788 0.5339 -0.3982 4316TIP3 H169522 11.166 7.689 11.801 -1.7468 -1.3989 0.7834 4316TIP3 H269523 11.272 7.590 11.757 0.6635 1.8615 -1.2952 4317TIP3 OH269524 7.636 0.188 1.890 0.2971 -0.2153 0.0898 4317TIP3 H169525 7.608 0.104 1.927 0.3072 0.3047 1.3128 4317TIP3 H269526 7.726 0.172 1.861 -0.3254 -1.1553 -1.4612 4318TIP3 OH269527 2.352 5.407 3.959 0.1970 -0.4383 0.1970 4318TIP3 H169528 2.407 5.410 3.880 1.5464 1.5017 1.1372 4318TIP3 H269529 2.378 5.325 4.002 2.2865 0.3129 0.4963 4319TIP3 OH269530 11.319 5.377 12.182 0.3532 -0.1894 -0.6608 4319TIP3 H169531 11.379 5.451 12.190 -0.0478 0.2902 -1.8469 4319TIP3 H269532 11.277 5.389 12.097 -2.6350 0.4172 0.7558 4320TIP3 OH269533 5.998 3.276 0.941 0.7030 -0.4131 -0.3982 4320TIP3 H169534 6.030 3.365 0.960 1.1412 -0.3238 -1.4745 4320TIP3 H269535 6.061 3.218 0.984 0.1612 -0.2171 0.6985 4321TIP3 OH269536 6.479 5.864 10.036 0.3000 -0.3634 -0.1957 4321TIP3 H169537 6.410 5.863 9.970 0.2822 -2.7561 -0.2349 4321TIP3 H269538 6.459 5.789 10.092 3.1454 -1.4782 -0.5234 4322TIP3 OH269539 1.357 1.622 11.010 0.4052 0.2830 0.1163 4322TIP3 H169540 1.321 1.605 11.097 0.3320 -0.9295 -0.1374 4322TIP3 H269541 1.452 1.617 11.022 0.4006 0.2984 0.1592 4323TIP3 OH269542 4.869 11.057 12.137 -0.3476 -0.4684 -0.5608 4323TIP3 H169543 4.896 10.993 12.072 -0.8305 -0.4990 -0.7340 4323TIP3 H269544 4.806 11.011 12.192 1.5368 -1.0896 1.2132 4324TIP3 OH269545 2.662 6.815 0.619 0.2229 -0.0921 0.3384 4324TIP3 H169546 2.673 6.793 0.527 -0.1038 -1.3907 0.5869 4324TIP3 H269547 2.623 6.903 0.619 -1.3419 -0.7406 -0.8021 4325TIP3 OH269548 10.067 6.938 11.273 -0.4598 -0.3168 -0.2749 4325TIP3 H169549 10.016 7.006 11.229 1.3093 0.1553 -1.7494 4325TIP3 H269550 10.074 6.968 11.364 -4.1306 -1.2618 0.4719 4326TIP3 OH269551 5.839 2.575 12.258 0.1882 0.4038 0.4070 4326TIP3 H169552 5.856 2.612 12.171 -0.7182 1.0194 0.4833 4326TIP3 H269553 5.925 2.574 12.300 0.6436 0.0603 -0.5051 4327TIP3 OH269554 3.692 2.454 12.239 0.7103 0.2753 -0.4662 4327TIP3 H169555 3.758 2.457 12.308 -2.1727 -1.3969 2.6345 4327TIP3 H269556 3.626 2.518 12.266 -1.2662 -1.5641 -0.6573 4328TIP3 OH269557 4.277 2.643 9.152 -0.3433 -0.2970 -0.1611 4328TIP3 H169558 4.184 2.623 9.168 -0.9372 2.7547 0.8894 4328TIP3 H269559 4.276 2.725 9.103 1.8368 -0.8609 -1.2737 4329TIP3 OH269560 2.417 10.925 9.610 -0.2043 -0.1988 0.2615 4329TIP3 H169561 2.391 10.853 9.666 -0.5949 0.9614 1.6213 4329TIP3 H269562 2.343 10.938 9.551 -0.7092 -0.0160 0.9338 4330TIP3 OH269563 10.975 8.457 3.526 -0.3900 -0.6427 0.0556 4330TIP3 H169564 11.045 8.487 3.467 -0.6408 0.4891 0.3185 4330TIP3 H269565 10.947 8.374 3.488 0.3594 -0.5799 -0.6764 4331TIP3 OH269566 10.775 2.973 3.152 -0.2861 0.0764 0.3456 4331TIP3 H169567 10.797 2.905 3.215 -0.4128 1.4391 1.9164 4331TIP3 H269568 10.823 2.949 3.073 -0.2691 -1.7729 0.8758 4332TIP3 OH269569 7.333 6.614 10.137 -0.4710 -0.6254 -0.2085 4332TIP3 H169570 7.275 6.579 10.069 -1.5835 0.3479 0.2043 4332TIP3 H269571 7.310 6.564 10.216 0.0229 -0.9724 -0.2763 4333TIP3 OH269572 7.160 7.916 10.893 0.0329 0.3024 0.6108 4333TIP3 H169573 7.254 7.927 10.901 0.2145 -0.5779 -0.1901 4333TIP3 H269574 7.148 7.852 10.823 -1.1908 1.0729 0.0706 4334TIP3 OH269575 2.964 7.027 9.851 0.5089 -0.3506 -0.6662 4334TIP3 H169576 2.873 7.000 9.849 -0.0631 1.4148 -0.6537 4334TIP3 H269577 3.014 6.949 9.827 -0.9562 -1.4911 -0.1149 4335TIP3 OH269578 2.206 9.677 10.339 0.2556 0.3589 0.0444 4335TIP3 H169579 2.236 9.767 10.351 -0.2850 0.5047 0.3376 4335TIP3 H269580 2.260 9.643 10.267 0.7398 0.7840 0.1994 4336TIP3 OH269581 11.793 11.255 4.161 -0.1599 0.0681 -0.1929 4336TIP3 H169582 11.864 11.220 4.216 -0.0332 -0.6357 -0.7749 4336TIP3 H269583 11.713 11.236 4.210 0.0210 0.3844 0.2251 4337TIP3 OH269584 8.795 5.026 1.612 0.1277 0.1936 0.2326 4337TIP3 H169585 8.773 5.119 1.615 1.0567 0.4096 0.7869 4337TIP3 H269586 8.732 4.989 1.551 -0.2984 1.1777 0.0495 4338TIP3 OH269587 3.331 8.239 1.164 0.0342 -0.0406 0.0269 4338TIP3 H169588 3.306 8.220 1.254 -1.2482 -0.0139 -0.2963 4338TIP3 H269589 3.418 8.278 1.171 0.0394 -0.2210 1.2295 4339TIP3 OH269590 6.142 2.654 10.542 -0.3938 -0.1912 -0.3115 4339TIP3 H169591 6.219 2.607 10.512 -0.5680 -1.2313 0.8253 4339TIP3 H269592 6.175 2.740 10.568 0.0807 -0.0047 -1.4638 4340TIP3 OH269593 8.720 0.710 12.580 0.2468 0.1402 -1.0690 4340TIP3 H169594 8.744 0.788 12.629 1.6227 -1.3800 0.7931 4340TIP3 H269595 8.655 0.666 12.634 0.5938 -0.7659 -1.3719 4341TIP3 OH269596 6.971 3.996 10.917 -0.3244 -0.2851 0.0432 4341TIP3 H169597 6.916 4.073 10.931 1.4188 0.6305 2.7885 4341TIP3 H269598 6.995 4.000 10.824 -3.2835 0.2822 -0.7841 4342TIP3 OH269599 3.517 9.726 11.169 0.0385 0.0615 0.2347 4342TIP3 H169600 3.448 9.676 11.212 0.0111 -0.2526 -0.1689 4342TIP3 H269601 3.567 9.765 11.241 0.3798 -0.9646 0.5727 4343TIP3 OH269602 0.300 6.533 1.997 0.1262 0.0177 -0.0705 4343TIP3 H169603 0.315 6.537 1.902 0.7475 0.0393 0.0281 4343TIP3 H269604 0.325 6.444 2.021 -0.5183 -0.1505 -0.0057 4344TIP3 OH269605 10.668 1.917 11.703 -0.1921 -0.2371 -0.1816 4344TIP3 H169606 10.705 2.004 11.712 -0.6003 0.0707 -1.2918 4344TIP3 H269607 10.744 1.858 11.704 0.0709 0.0973 0.7536 4345TIP3 OH269608 1.476 2.025 4.500 0.0217 -0.2016 -0.2565 4345TIP3 H169609 1.423 1.949 4.521 2.0500 -1.6312 -0.0427 4345TIP3 H269610 1.538 2.033 4.572 0.1631 1.4013 -0.5033 4346TIP3 OH269611 6.506 11.373 8.217 0.5475 -0.1293 -0.1455 4346TIP3 H169612 6.591 11.343 8.186 -0.0501 0.1188 -2.1470 4346TIP3 H269613 6.469 11.297 8.261 1.6593 -0.3351 0.4670 4347TIP3 OH269614 7.779 5.265 0.146 0.1868 0.6317 0.2546 4347TIP3 H169615 7.687 5.247 0.167 0.0650 -0.9581 -1.4172 4347TIP3 H269616 7.778 5.287 0.053 1.4982 0.6585 0.2315 4348TIP3 OH269617 1.879 0.162 4.050 -0.0471 0.0278 0.1819 4348TIP3 H169618 1.800 0.197 4.009 0.8575 1.8614 -0.1089 4348TIP3 H269619 1.870 0.067 4.041 -1.5126 0.2350 -1.1699 4349TIP3 OH269620 3.607 5.911 8.512 0.0665 -0.1026 0.4090 4349TIP3 H169621 3.619 5.825 8.471 -1.0781 -0.6749 1.2184 4349TIP3 H269622 3.645 5.973 8.449 -0.3783 -1.0642 -0.8603 4350TIP3 OH269623 3.609 5.104 11.990 -0.0491 -0.1041 -0.5464 4350TIP3 H169624 3.532 5.070 11.945 -1.2047 -2.1511 2.5911 4350TIP3 H269625 3.607 5.198 11.975 -3.9294 0.1258 0.3357 4351TIP3 OH269626 8.369 11.081 4.150 0.9320 0.6183 -0.8418 4351TIP3 H169627 8.326 11.154 4.193 0.6906 1.7170 -2.8333 4351TIP3 H269628 8.400 11.025 4.222 -2.9145 0.2156 0.7306 4352TIP3 OH269629 6.442 10.429 4.243 -0.2145 -0.8397 0.3832 4352TIP3 H169630 6.483 10.492 4.184 -0.8382 -0.7638 0.0187 4352TIP3 H269631 6.419 10.480 4.321 -1.0040 -0.5282 -0.0376 4353TIP3 OH269632 0.222 7.165 0.569 -0.1440 -0.2173 -0.1139 4353TIP3 H169633 0.145 7.220 0.583 -0.3953 -0.6545 0.2441 4353TIP3 H269634 0.187 7.076 0.560 0.3277 -0.4547 0.2922 4354TIP3 OH269635 8.895 7.414 11.743 -0.0865 -0.1690 -0.8376 4354TIP3 H169636 8.980 7.432 11.784 -0.0430 -3.0222 0.5870 4354TIP3 H269637 8.903 7.325 11.710 -2.0941 -0.0015 -1.9440 4355TIP3 OH269638 0.199 5.926 0.911 -0.5353 -0.2566 0.0905 4355TIP3 H169639 0.195 5.955 0.820 -0.8052 -1.5161 -0.3129 4355TIP3 H269640 0.110 5.937 0.944 -0.5413 -0.2219 0.0622 4356TIP3 OH269641 0.605 7.492 1.442 -0.4226 -0.5663 -0.3543 4356TIP3 H169642 0.586 7.436 1.518 -2.4589 -0.2832 -0.6018 4356TIP3 H269643 0.663 7.560 1.477 -1.1885 -0.5260 0.9295 4357TIP3 OH269644 10.296 4.897 12.746 0.2459 0.7214 0.1795 4357TIP3 H169645 10.384 4.908 12.710 0.0123 -2.0593 -1.5496 4357TIP3 H269646 10.306 4.829 12.814 -0.6089 -0.0594 -0.4446 4358TIP3 OH269647 7.635 0.305 3.611 -0.4525 -0.6745 -0.0752 4358TIP3 H169648 7.703 0.310 3.679 -1.4082 0.8592 0.8210 4358TIP3 H269649 7.601 0.216 3.618 0.7497 -1.1346 0.1763 4359TIP3 OH269650 3.585 2.098 8.014 -0.3981 -0.8288 -0.1595 4359TIP3 H169651 3.603 2.187 7.983 0.3827 -1.3766 -1.3503 4359TIP3 H269652 3.539 2.056 7.941 -1.0291 -1.3286 0.5029 4360TIP3 OH269653 9.811 1.731 11.368 0.7560 -0.1646 -0.0804 4360TIP3 H169654 9.736 1.672 11.364 1.1509 -0.7565 1.0043 4360TIP3 H269655 9.851 1.725 11.281 -0.9223 0.8350 -0.9841 4361TIP3 OH269656 6.562 9.387 12.203 0.0053 -0.3629 -0.0489 4361TIP3 H169657 6.534 9.295 12.196 0.1085 -0.3793 -0.2487 4361TIP3 H269658 6.489 9.431 12.246 0.9962 -1.0505 2.5426 4362TIP3 OH269659 9.236 8.978 4.014 0.0879 -0.0939 -0.1315 4362TIP3 H169660 9.153 8.973 4.062 0.1706 -1.0745 -0.0725 4362TIP3 H269661 9.224 8.921 3.938 0.3922 0.4796 -0.6158 4363TIP3 OH269662 9.829 5.006 0.984 -0.1693 0.0799 -0.0865 4363TIP3 H169663 9.817 5.089 1.029 0.6098 0.5659 -0.7619 4363TIP3 H269664 9.863 5.029 0.897 -0.9777 -0.8740 -0.6853 4364TIP3 OH269665 11.828 6.553 2.695 0.1546 0.5098 0.0314 4364TIP3 H169666 11.817 6.511 2.781 0.3135 1.0249 0.3029 4364TIP3 H269667 11.920 6.537 2.672 0.0747 0.2462 -0.1142 4365TIP3 OH269668 4.934 -0.007 4.001 -0.1732 0.8918 -0.0733 4365TIP3 H169669 4.882 -0.006 4.082 -0.0562 1.2737 -0.0040 4365TIP3 H269670 4.905 0.070 3.953 -1.1584 0.0007 -0.9835 4366TIP3 OH269671 0.864 4.115 9.273 0.0027 -0.5649 -0.0699 4366TIP3 H169672 0.952 4.078 9.280 0.5696 0.8896 0.9203 4366TIP3 H269673 0.846 4.152 9.359 -1.2903 -0.1855 -0.4726 4367TIP3 OH269674 0.821 7.725 0.970 0.6359 0.2650 0.1060 4367TIP3 H169675 0.852 7.640 0.937 0.2639 -0.1158 0.7015 4367TIP3 H269676 0.764 7.758 0.901 -0.8246 -0.9207 0.6633 4368TIP3 OH269677 1.857 5.060 12.295 -0.1259 -0.0383 0.1463 4368TIP3 H169678 1.791 4.998 12.263 0.0739 0.1169 -0.6021 4368TIP3 H269679 1.834 5.143 12.253 0.6625 -0.0331 -0.2956 4369TIP3 OH269680 8.252 2.604 12.970 0.0198 0.1653 0.1946 4369TIP3 H169681 8.163 2.638 12.971 0.3880 1.1636 1.7191 4369TIP3 H269682 8.305 2.675 12.935 0.2034 -0.5550 -1.0603 4370TIP3 OH269683 0.792 2.034 12.710 0.1267 0.1678 0.1137 4370TIP3 H169684 0.747 2.088 12.775 -0.6908 1.0880 -1.1651 4370TIP3 H269685 0.868 2.087 12.683 1.4133 -0.9094 1.4646 4371TIP3 OH269686 5.883 3.654 12.674 -0.9637 0.4608 -0.1745 4371TIP3 H169687 5.972 3.661 12.709 -1.1957 -1.0826 0.7942 4371TIP3 H269688 5.829 3.703 12.736 -0.9371 0.4689 -0.1575 4372TIP3 OH269689 7.607 5.477 0.014 0.1326 -0.5076 -0.3334 4372TIP3 H169690 7.608 5.506 0.105 -0.1275 0.6046 -0.6786 4372TIP3 H269691 7.686 5.514 -0.025 0.4083 -1.2409 -0.4905 4373TIP3 OH269692 6.593 5.337 0.900 0.1556 0.0599 0.0123 4373TIP3 H169693 6.658 5.387 0.949 -0.1610 -0.3682 0.8908 4373TIP3 H269694 6.513 5.346 0.950 -0.6662 1.1604 -1.4333 4374TIP3 OH269695 7.796 3.497 1.904 -0.0964 -0.0259 -0.0490 4374TIP3 H169696 7.751 3.426 1.858 -1.5290 0.4482 0.5312 4374TIP3 H269697 7.770 3.485 1.996 0.3562 0.7213 0.1793 4375TIP3 OH269698 5.301 0.991 3.618 0.1601 -0.1258 -0.3515 4375TIP3 H169699 5.352 0.915 3.590 0.6206 -0.3720 1.1087 4375TIP3 H269700 5.356 1.066 3.595 0.0970 -0.2709 -0.9916 4376TIP3 OH269701 7.659 1.882 3.960 -0.0225 -0.4578 -0.1486 4376TIP3 H169702 7.738 1.936 3.959 -0.4631 0.2245 0.6419 4376TIP3 H269703 7.649 1.856 4.051 -0.8658 -0.3009 -0.1862 4377TIP3 OH269704 8.323 3.922 12.290 0.4519 -0.0634 -0.3727 4377TIP3 H169705 8.265 3.846 12.302 -0.2774 0.1893 -2.0490 4377TIP3 H269706 8.384 3.895 12.222 0.2687 0.7868 -0.8949 4378TIP3 OH269707 1.284 9.248 9.807 -0.4199 -0.3239 0.4539 4378TIP3 H169708 1.220 9.269 9.875 1.0588 0.6041 1.5992 4378TIP3 H269709 1.365 9.231 9.854 0.0358 -2.3107 -0.9188 4379TIP3 OH269710 1.099 2.233 10.342 -0.0952 -0.7143 -0.0073 4379TIP3 H169711 1.013 2.199 10.315 -0.5942 0.5580 -0.0988 4379TIP3 H269712 1.082 2.279 10.424 0.6542 -1.1073 0.3721 4380TIP3 OH269713 3.609 7.164 12.964 -0.2702 0.0229 -0.0320 4380TIP3 H169714 3.647 7.085 13.003 -0.1166 1.6381 3.4910 4380TIP3 H269715 3.520 7.138 12.941 -0.2609 -1.1765 1.1290 4381TIP3 OH269716 1.613 9.989 2.758 -0.0003 0.3091 -0.2108 4381TIP3 H169717 1.577 9.907 2.790 1.1630 -1.1532 -2.3314 4381TIP3 H269718 1.577 9.998 2.670 -0.9525 2.6841 0.3589 4382TIP3 OH269719 1.640 7.529 4.042 -0.2599 -0.3109 -0.8415 4382TIP3 H169720 1.629 7.438 4.018 -0.3649 -0.6282 0.3309 4382TIP3 H269721 1.578 7.576 3.986 -1.2318 -1.1205 -0.4785 4383TIP3 OH269722 8.647 9.076 10.401 -0.1197 0.2251 -0.0944 4383TIP3 H169723 8.615 8.990 10.428 -0.4446 0.7852 1.4348 4383TIP3 H269724 8.742 9.068 10.403 -0.1383 0.1629 1.0044 4384TIP3 OH269725 0.618 0.189 8.240 -0.2944 0.1264 -0.7047 4384TIP3 H169726 0.690 0.251 8.232 -1.1368 1.0871 -0.9242 4384TIP3 H269727 0.561 0.227 8.307 -0.7099 -0.5263 -0.6813 4385TIP3 OH269728 3.483 8.098 12.078 -0.1770 0.2935 0.7737 4385TIP3 H169729 3.423 8.087 12.152 -0.3347 -0.9475 0.4852 4385TIP3 H269730 3.494 8.009 12.043 -0.9069 0.9553 -1.3243 4386TIP3 OH269731 6.778 2.546 0.150 -0.1292 -0.3313 -0.5108 4386TIP3 H169732 6.688 2.554 0.181 0.1833 0.7163 0.2190 4386TIP3 H269733 6.830 2.585 0.221 0.8611 -0.5757 -1.0916 4387TIP3 OH269734 3.286 11.264 9.691 -0.1037 -0.1577 -0.0736 4387TIP3 H169735 3.329 11.218 9.763 0.2003 -0.8405 -0.6827 4387TIP3 H269736 3.243 11.339 9.733 -1.8914 -1.7899 1.1914 4388TIP3 OH269737 1.091 7.211 12.628 0.2190 0.3373 -0.6185 4388TIP3 H169738 1.108 7.182 12.718 1.4745 2.1658 -0.2160 4388TIP3 H269739 1.162 7.271 12.608 -1.1127 1.4949 -2.1432 4389TIP3 OH269740 6.933 2.357 11.533 0.0311 -0.0784 -0.0784 4389TIP3 H169741 7.005 2.393 11.482 -1.4368 1.7481 -0.9903 4389TIP3 H269742 6.929 2.266 11.507 2.6782 -0.5623 0.8552 4390TIP3 OH269743 9.772 0.821 10.338 0.2500 0.4578 -0.0691 4390TIP3 H169744 9.852 0.768 10.349 0.7491 1.0436 -0.7874 4390TIP3 H269745 9.803 0.911 10.338 -0.5525 0.7466 0.7395 4391TIP3 OH269746 2.920 7.393 2.437 0.6218 0.1902 -0.2673 4391TIP3 H169747 2.880 7.306 2.447 -1.4168 1.1827 0.8404 4391TIP3 H269748 2.987 7.380 2.370 -0.4503 -1.9751 -1.0395 4392TIP3 OH269749 8.084 0.937 3.670 -1.0026 -0.2454 -0.3491 4392TIP3 H169750 8.085 0.914 3.763 1.4219 -0.3470 -0.3310 4392TIP3 H269751 8.112 0.857 3.626 -0.8557 0.1889 -1.0499 4393TIP3 OH269752 9.620 8.388 10.385 0.3138 -0.6693 -0.1713 4393TIP3 H169753 9.596 8.427 10.470 -3.3410 -0.6153 -1.0358 4393TIP3 H269754 9.693 8.440 10.354 -0.2333 1.2955 1.5958 4394TIP3 OH269755 7.626 9.676 9.425 0.1593 0.3732 0.5950 4394TIP3 H169756 7.703 9.668 9.482 -1.0168 0.5771 2.2834 4394TIP3 H269757 7.584 9.758 9.453 -0.9436 0.0102 0.0601 4395TIP3 OH269758 3.995 8.949 11.924 -0.4114 -0.0323 0.1665 4395TIP3 H169759 4.035 8.952 11.837 0.5005 1.5337 0.6011 4395TIP3 H269760 3.902 8.969 11.908 -0.6194 -1.4867 -0.6125 4396TIP3 OH269761 8.556 10.306 10.825 -0.1759 0.0750 0.4017 4396TIP3 H169762 8.614 10.288 10.751 0.4456 1.1533 0.6011 4396TIP3 H269763 8.540 10.400 10.820 -2.5766 -0.2900 -0.1123 4397TIP3 OH269764 5.341 9.620 9.346 -0.7181 0.0216 0.0613 4397TIP3 H169765 5.353 9.573 9.428 -0.1423 1.1589 0.6505 4397TIP3 H269766 5.429 9.625 9.309 -0.5457 1.7260 0.6401 4398TIP3 OH269767 9.604 7.561 9.021 -0.7826 0.1298 0.3181 4398TIP3 H169768 9.625 7.620 9.093 1.7740 -1.1718 0.7590 4398TIP3 H269769 9.652 7.597 8.946 0.8535 -1.3103 0.6053 4399TIP3 OH269770 7.193 3.580 3.115 0.0400 0.6552 0.1520 4399TIP3 H169771 7.121 3.642 3.128 -1.3995 -0.9086 0.0329 4399TIP3 H269772 7.181 3.548 3.026 -0.8146 -1.6176 1.0046 4400TIP3 OH269773 0.135 9.141 12.201 -0.4295 0.1234 0.3134 4400TIP3 H169774 0.226 9.168 12.193 -0.2983 -0.7174 -1.5827 4400TIP3 H269775 0.121 9.080 12.129 -2.3182 -0.2854 0.9544 4401TIP3 OH269776 8.263 3.978 10.662 0.2692 -0.7374 0.3843 4401TIP3 H169777 8.168 3.969 10.673 0.4271 -2.0796 0.8843 4401TIP3 H269778 8.275 3.996 10.569 -0.5097 0.0447 0.4269 4402TIP3 OH269779 6.586 4.624 4.317 -0.6834 0.1179 0.1628 4402TIP3 H169780 6.610 4.600 4.406 -3.1206 -0.1642 0.8067 4402TIP3 H269781 6.627 4.709 4.303 0.1080 -0.0474 1.3810 4403TIP3 OH269782 8.146 4.393 0.827 -0.9037 0.1715 -0.0829 4403TIP3 H169783 8.188 4.449 0.761 1.3515 -0.9070 0.3475 4403TIP3 H269784 8.101 4.326 0.777 -2.1140 1.2771 -0.5532 4404TIP3 OH269785 9.784 4.398 3.584 0.0813 -0.1738 0.4020 4404TIP3 H169786 9.708 4.361 3.538 -1.1677 -1.4709 3.2321 4404TIP3 H269787 9.783 4.490 3.561 -0.6742 -0.6675 -1.7963 4405TIP3 OH269788 8.188 5.811 2.614 -0.4280 0.0662 0.2331 4405TIP3 H169789 8.100 5.831 2.584 -0.3354 -1.8538 -1.5216 4405TIP3 H269790 8.183 5.814 2.709 -1.7400 2.4005 0.1705 4406TIP3 OH269791 1.274 7.415 3.765 0.3365 0.1102 -0.6574 4406TIP3 H169792 1.333 7.374 3.828 -1.8019 -1.6931 0.3194 4406TIP3 H269793 1.264 7.350 3.696 0.1656 0.7616 -1.2546 4407TIP3 OH269794 2.603 8.517 3.628 -0.1605 0.2156 0.0668 4407TIP3 H169795 2.525 8.553 3.585 -0.2210 0.2347 0.1944 4407TIP3 H269796 2.653 8.477 3.556 -0.2566 0.2584 -0.0239 4408TIP3 OH269797 10.088 9.006 4.140 0.3814 0.0741 0.7206 4408TIP3 H169798 10.118 9.005 4.231 0.0318 -0.1310 0.8344 4408TIP3 H269799 10.168 9.022 4.089 0.4017 1.3661 1.1288 4409TIP3 OH269800 0.713 10.710 10.151 0.0810 0.4879 0.5263 4409TIP3 H169801 0.785 10.744 10.204 0.1110 0.7897 0.2921 4409TIP3 H269802 0.668 10.649 10.209 -0.2654 1.2859 1.1184 4410TIP3 OH269803 8.202 7.652 10.036 -0.1853 0.1406 0.3756 4410TIP3 H169804 8.182 7.699 10.117 1.1834 0.8656 0.3298 4410TIP3 H269805 8.141 7.687 9.971 -0.1779 0.7719 0.7081 4411TIP3 OH269806 7.222 11.625 9.808 0.0286 -0.1215 0.0898 4411TIP3 H169807 7.189 11.654 9.893 2.3501 1.2954 0.6352 4411TIP3 H269808 7.198 11.533 9.802 -0.9371 -0.0332 1.9065 4412TIP3 OH269809 4.358 11.375 2.646 0.1621 -0.6338 -0.7715 4412TIP3 H169810 4.360 11.450 2.706 -0.8928 -1.4113 0.2899 4412TIP3 H269811 4.449 11.364 2.618 0.9543 -0.9262 1.6194 4413TIP3 OH269812 2.838 2.711 2.980 0.0043 0.0173 0.3651 4413TIP3 H169813 2.908 2.651 3.005 1.2304 1.2509 -0.0380 4413TIP3 H269814 2.868 2.753 2.900 -1.3859 0.2744 -0.0585 4414TIP3 OH269815 9.431 4.323 1.588 -0.5153 0.3371 0.0578 4414TIP3 H169816 9.490 4.269 1.641 -0.8622 1.5508 1.7472 4414TIP3 H269817 9.474 4.330 1.503 0.8377 -0.3699 0.6627 4415TIP3 OH269818 1.870 3.737 3.486 -0.1353 0.4611 0.0045 4415TIP3 H169819 1.806 3.670 3.509 0.6382 -0.1017 0.5836 4415TIP3 H269820 1.831 3.783 3.412 -0.9579 -0.2256 -0.0075 4416TIP3 OH269821 1.601 3.107 8.824 -0.3230 -0.4736 -0.6509 4416TIP3 H169822 1.627 3.050 8.897 0.4617 -0.8823 -1.2423 4416TIP3 H269823 1.662 3.181 8.829 -0.9537 0.0379 -0.2553 4417TIP3 OH269824 1.957 5.056 11.697 0.0079 -0.4338 -0.0315 4417TIP3 H169825 1.869 5.048 11.658 -0.8496 -0.5434 1.8119 4417TIP3 H269826 1.987 4.966 11.706 -0.5839 -0.5347 1.1799 4418TIP3 OH269827 7.472 1.657 12.156 0.3391 0.3139 0.3536 4418TIP3 H169828 7.556 1.681 12.195 0.9635 -0.1846 -0.6429 4418TIP3 H269829 7.438 1.739 12.121 -0.3147 0.8089 2.0254 4419TIP3 OH269830 0.375 2.388 3.927 -0.1111 0.0078 -0.2925 4419TIP3 H169831 0.324 2.397 4.008 -0.9743 -2.2318 -0.5077 4419TIP3 H269832 0.330 2.444 3.864 -2.2994 -1.7060 -0.4093 4420TIP3 OH269833 6.399 4.909 0.824 0.5971 -0.0293 0.1502 4420TIP3 H169834 6.434 4.825 0.853 0.5408 -0.1134 -0.0219 4420TIP3 H269835 6.474 4.969 0.828 1.3515 -0.6857 -2.2651 4421TIP3 OH269836 1.850 9.652 12.944 0.3374 0.0402 -0.0453 4421TIP3 H169837 1.934 9.647 12.989 0.3079 0.9650 0.1379 4421TIP3 H269838 1.790 9.600 12.999 0.6467 -0.1026 0.1569 4422TIP3 OH269839 7.980 0.604 3.040 -0.5900 0.6087 0.9094 4422TIP3 H169840 7.928 0.636 3.113 -1.5487 -1.3178 1.1403 4422TIP3 H269841 7.951 0.513 3.028 -1.1921 1.1415 -2.5213 4423TIP3 OH269842 10.986 8.558 0.700 0.0684 0.4912 -0.0068 4423TIP3 H169843 11.071 8.603 0.697 -0.1532 1.0792 1.6252 4423TIP3 H269844 10.944 8.582 0.618 2.5662 -2.1602 -2.3022 4424TIP3 OH269845 11.779 3.670 0.092 -0.4546 0.2162 0.4010 4424TIP3 H169846 11.807 3.579 0.090 -2.1783 -0.3895 1.2507 4424TIP3 H269847 11.833 3.710 0.160 1.1131 0.1574 -0.7638 4425TIP3 OH269848 2.947 7.345 11.578 0.3550 0.3646 0.5310 4425TIP3 H169849 2.860 7.309 11.561 1.4474 -1.8539 -0.8305 4425TIP3 H269850 2.999 7.319 11.502 2.5198 0.5570 1.8621 4426TIP3 OH269851 6.723 4.095 12.477 -0.0199 0.2988 0.2967 4426TIP3 H169852 6.649 4.041 12.450 -0.0354 1.4163 -2.1609 4426TIP3 H269853 6.800 4.047 12.447 0.1233 0.3693 0.5458 4427TIP3 OH269854 9.869 9.499 12.133 -0.1371 0.0292 0.2391 4427TIP3 H169855 9.837 9.588 12.119 -0.9552 0.1935 2.7333 4427TIP3 H269856 9.794 9.452 12.169 1.3086 -0.6047 2.6294 4428TIP3 OH269857 0.155 1.144 2.381 0.2814 0.1599 0.5615 4428TIP3 H169858 0.139 1.107 2.295 1.3726 3.1123 -1.0406 4428TIP3 H269859 0.249 1.162 2.383 0.0783 1.2597 1.8607 4429TIP3 OH269860 2.950 8.890 11.306 -0.2081 0.2141 -0.2653 4429TIP3 H169861 2.935 8.977 11.270 -2.1977 -0.1905 -0.5267 4429TIP3 H269862 2.994 8.842 11.236 -0.3499 0.6132 -0.6325 4430TIP3 OH269863 11.172 10.554 0.239 -0.6329 -0.2122 -0.0008 4430TIP3 H169864 11.266 10.575 0.241 -0.7972 0.9095 -1.6167 4430TIP3 H269865 11.129 10.637 0.259 -1.3020 -0.8217 1.1555 4431TIP3 OH269866 4.044 2.968 2.763 0.3695 0.1405 0.4363 4431TIP3 H169867 4.040 2.989 2.670 1.4008 0.8890 0.5447 4431TIP3 H269868 3.998 2.884 2.771 -2.3563 1.4521 -0.2792 4432TIP3 OH269869 3.912 3.299 1.853 0.1804 -0.4627 0.0501 4432TIP3 H169870 3.913 3.394 1.841 -0.6751 -0.5894 -1.1803 4432TIP3 H269871 3.913 3.263 1.764 -0.8120 -1.5841 0.4702 4433TIP3 OH269872 1.999 5.462 0.086 -0.2270 -0.3462 0.4027 4433TIP3 H169873 2.061 5.534 0.095 -1.0046 0.2955 0.7032 4433TIP3 H269874 1.984 5.432 0.176 -0.5738 -0.3053 0.3589 4434TIP3 OH269875 11.240 11.253 2.664 -0.3618 0.6000 0.4216 4434TIP3 H169876 11.316 11.203 2.694 -1.0122 -1.4939 -1.1590 4434TIP3 H269877 11.233 11.232 2.571 -1.4517 2.7128 -0.0397 4435TIP3 OH269878 2.892 5.994 8.173 -0.5159 -0.1085 0.7771 4435TIP3 H169879 2.797 6.000 8.187 -0.6892 1.0076 -0.6730 4435TIP3 H269880 2.910 6.054 8.101 1.2030 -0.8426 0.5402 4436TIP3 OH269881 5.364 6.449 2.077 -0.3291 0.2832 -0.2952 4436TIP3 H169882 5.325 6.367 2.108 -1.2551 0.4161 -1.0743 4436TIP3 H269883 5.459 6.435 2.087 -0.4960 -0.6252 0.1971 4437TIP3 OH269884 0.394 6.882 0.001 0.4353 0.0595 0.3417 4437TIP3 H169885 0.322 6.827 0.030 -0.1151 1.4125 1.6969 4437TIP3 H269886 0.439 6.906 0.081 0.9526 1.1595 -0.2569 4438TIP3 OH269887 9.876 8.077 3.493 -0.5323 -0.8909 0.2566 4438TIP3 H169888 9.968 8.053 3.481 -0.3251 0.7453 -1.9431 4438TIP3 H269889 9.869 8.100 3.586 1.2225 -1.2420 0.5043 4439TIP3 OH269890 0.507 10.028 12.817 0.1342 -0.0686 0.0449 4439TIP3 H169891 0.445 9.956 12.828 1.2375 -1.0039 0.3820 4439TIP3 H269892 0.547 10.039 12.903 0.7263 0.2528 -0.2628 4440TIP3 OH269893 3.320 2.587 10.949 -0.3795 -0.7377 -0.2465 4440TIP3 H169894 3.371 2.607 11.027 -2.1856 -1.1750 1.1145 4440TIP3 H269895 3.273 2.507 10.972 -1.6650 -0.3547 -1.4270 4441TIP3 OH269896 3.138 9.798 3.411 -0.6049 -0.2661 0.1336 4441TIP3 H169897 3.156 9.788 3.317 -0.9212 1.7087 -0.1809 4441TIP3 H269898 3.044 9.817 3.415 -0.7216 -0.9562 0.9205 4442TIP3 OH269899 9.643 8.169 1.382 0.1562 -0.3832 -0.2720 4442TIP3 H169900 9.683 8.149 1.297 -0.4118 -1.1637 -0.3647 4442TIP3 H269901 9.713 8.153 1.445 0.6905 0.5389 -0.6028 4443TIP3 OH269902 5.759 5.418 8.793 0.2807 0.3920 0.2390 4443TIP3 H169903 5.814 5.458 8.725 0.2970 -1.6835 -1.0475 4443TIP3 H269904 5.670 5.446 8.771 0.3464 0.1897 -0.2848 4444TIP3 OH269905 0.168 3.120 12.867 -0.1144 -0.0804 0.2032 4444TIP3 H169906 0.096 3.132 12.805 -1.6779 1.5812 2.1626 4444TIP3 H269907 0.218 3.202 12.862 0.4921 -0.4405 0.2558 4445TIP3 OH269908 10.100 11.078 4.892 0.1727 0.3953 0.6699 4445TIP3 H169909 10.129 11.124 4.971 -0.4083 -0.2681 1.2854 4445TIP3 H269910 10.171 11.089 4.830 -0.0667 2.3715 0.6855 4446TIP3 OH269911 0.884 1.866 10.142 0.2097 -0.2736 -0.5482 4446TIP3 H169912 0.959 1.922 10.120 0.0967 -0.0416 -0.3563 4446TIP3 H269913 0.841 1.849 10.058 0.4774 -0.4111 -0.6594 4447TIP3 OH269914 9.366 7.355 3.923 -0.7339 0.0037 -0.4547 4447TIP3 H169915 9.287 7.395 3.886 -0.6192 0.2288 -0.4548 4447TIP3 H269916 9.335 7.275 3.965 -0.7996 -0.5412 -1.4987 4448TIP3 OH269917 0.246 3.763 9.757 -0.1440 0.6323 0.0954 4448TIP3 H169918 0.323 3.804 9.797 -0.3331 -0.4576 1.6775 4448TIP3 H269919 0.173 3.794 9.811 -0.5082 -0.2639 0.1224 4449TIP3 OH269920 10.778 8.587 3.081 -0.4390 0.7375 0.3845 4449TIP3 H169921 10.836 8.650 3.121 1.2774 0.3035 -1.2831 4449TIP3 H269922 10.723 8.638 3.022 0.7362 0.7667 -0.7281 4450TIP3 OH269923 1.489 6.403 11.292 -0.0615 0.0992 -0.3858 4450TIP3 H169924 1.399 6.389 11.321 0.0930 -1.0726 -0.4399 4450TIP3 H269925 1.495 6.498 11.278 -1.3483 0.1701 -0.5841 4451TIP3 OH269926 11.721 5.963 11.657 -0.3551 -0.2856 -0.4269 4451TIP3 H169927 11.732 6.033 11.721 1.3928 -0.3034 -0.6616 4451TIP3 H269928 11.773 5.991 11.581 -0.1154 -1.5528 -0.7496 4452TIP3 OH269929 1.807 11.453 8.599 0.0753 0.4876 -0.0423 4452TIP3 H169930 1.716 11.482 8.585 0.2860 0.8239 -0.8010 4452TIP3 H269931 1.818 11.380 8.537 0.2799 0.3530 0.1527 4453TIP3 OH269932 8.558 5.430 3.130 -0.1297 0.3076 0.0732 4453TIP3 H169933 8.631 5.452 3.188 0.2561 -0.6026 -0.0447 4453TIP3 H269934 8.482 5.427 3.188 0.0505 0.5382 0.3258 4454TIP3 OH269935 0.212 9.806 3.995 0.8288 0.5577 -0.4304 4454TIP3 H169936 0.128 9.825 3.953 2.4706 3.0915 -2.9162 4454TIP3 H269937 0.210 9.858 4.076 -1.1282 -1.8947 1.2347 4455TIP3 OH269938 7.796 7.126 11.649 0.2122 -0.6964 -0.1391 4455TIP3 H169939 7.701 7.122 11.636 0.4680 0.3653 -3.0632 4455TIP3 H269940 7.808 7.200 11.709 -0.7801 0.2065 -0.9987 4456TIP3 OH269941 0.321 0.803 10.480 -0.0964 0.1073 -0.1519 4456TIP3 H169942 0.313 0.850 10.563 -0.7855 1.1264 -0.7756 4456TIP3 H269943 0.404 0.833 10.444 0.2049 -0.3382 0.1509 4457TIP3 OH269944 10.119 1.540 10.938 -0.2288 -0.0821 0.5916 4457TIP3 H169945 10.079 1.514 10.855 1.9699 0.9892 -0.9053 4457TIP3 H269946 10.209 1.507 10.933 -0.1284 -0.2819 2.7321 4458TIP3 OH269947 3.643 10.487 11.406 0.1499 0.2229 -0.4722 4458TIP3 H169948 3.560 10.531 11.420 -0.0019 -0.3842 0.6706 4458TIP3 H269949 3.621 10.393 11.407 1.0303 -0.0090 1.4352 4459TIP3 OH269950 9.844 1.276 10.924 -0.1530 0.0961 -0.4993 4459TIP3 H169951 9.901 1.311 10.992 0.7078 1.8513 -2.0354 4459TIP3 H269952 9.857 1.181 10.928 0.1842 0.1858 1.4586 4460TIP3 OH269953 7.070 2.194 8.921 -0.8073 -0.5362 -0.2926 4460TIP3 H169954 7.088 2.228 9.008 -0.3182 -0.6919 -0.3294 4460TIP3 H269955 7.083 2.268 8.863 0.3240 -0.7732 -0.3792 4461TIP3 OH269956 4.691 5.923 12.784 -0.4545 -0.0103 0.2552 4461TIP3 H169957 4.786 5.918 12.799 -0.1338 1.2153 -1.1329 4461TIP3 H269958 4.683 5.974 12.703 -2.3116 -0.0590 0.3862 4462TIP3 OH269959 0.976 8.040 0.074 -0.4035 -0.0230 -0.1604 4462TIP3 H169960 0.953 8.122 0.118 -0.0978 -0.2639 0.4614 4462TIP3 H269961 0.949 8.053 -0.017 -1.7894 0.1961 0.2488 4463TIP3 OH269962 6.339 0.565 9.639 0.1386 -0.2669 0.4237 4463TIP3 H169963 6.431 0.544 9.654 -0.2063 -0.6995 2.1492 4463TIP3 H269964 6.297 0.479 9.630 -0.1999 -0.0865 0.2716 4464TIP3 OH269965 4.777 5.028 4.115 0.1319 0.3959 -0.4314 4464TIP3 H169966 4.864 5.068 4.115 -0.6870 2.3074 0.6118 4464TIP3 H269967 4.775 4.975 4.195 0.3974 0.1740 -0.5688 4465TIP3 OH269968 2.408 4.032 8.290 0.2642 -0.2228 0.0468 4465TIP3 H169969 2.377 3.969 8.225 1.1822 -0.9241 0.2737 4465TIP3 H269970 2.484 4.073 8.250 -0.7198 1.2755 -0.3822 4466TIP3 OH269971 3.646 7.918 8.161 -0.2963 0.1049 0.2579 4466TIP3 H169972 3.674 7.972 8.088 -2.4721 1.3916 0.2756 4466TIP3 H269973 3.591 7.850 8.121 -2.1392 1.2725 0.6844 4467TIP3 OH269974 6.529 8.648 10.612 -0.7662 0.1827 0.0573 4467TIP3 H169975 6.584 8.725 10.618 0.7412 -0.8980 0.9101 4467TIP3 H269976 6.480 8.647 10.695 -0.7034 0.1580 0.0943 4468TIP3 OH269977 10.767 7.693 8.481 -0.3794 -0.3328 0.0667 4468TIP3 H169978 10.805 7.718 8.396 -0.5285 -2.1438 -0.5777 4468TIP3 H269979 10.736 7.775 8.519 1.5255 0.8065 -0.7064 4469TIP3 OH269980 5.920 8.567 11.594 1.0898 0.5447 0.7033 4469TIP3 H169981 5.990 8.582 11.530 1.6699 1.8836 1.6117 4469TIP3 H269982 5.953 8.604 11.676 -0.6240 1.0783 1.1977 4470TIP3 OH269983 11.565 2.489 0.154 0.0862 0.1191 -0.0861 4470TIP3 H169984 11.538 2.524 0.069 -1.2977 0.8812 0.6251 4470TIP3 H269985 11.534 2.554 0.217 -1.4924 -1.7774 1.2194 4471TIP3 OH269986 11.235 9.541 9.599 0.6366 -0.2244 -0.6328 4471TIP3 H169987 11.304 9.485 9.565 -0.6999 -1.1505 -1.9202 4471TIP3 H269988 11.217 9.507 9.686 1.4476 -0.2758 -0.4755 4472TIP3 OH269989 10.612 6.047 3.488 0.6230 -0.0856 -0.0603 4472TIP3 H169990 10.551 5.982 3.454 -0.2407 -0.3408 1.8298 4472TIP3 H269991 10.684 5.995 3.524 1.2851 0.1512 -1.0272 4473TIP3 OH269992 10.375 6.546 12.035 -0.1905 0.6835 0.1421 4473TIP3 H169993 10.414 6.621 12.080 0.4332 -0.9634 2.5519 4473TIP3 H269994 10.309 6.513 12.096 -0.9674 -0.3046 -1.1819 4474TIP3 OH269995 11.694 8.345 10.624 -0.0691 -0.6539 0.1173 4474TIP3 H169996 11.658 8.360 10.712 -0.0726 0.5322 -0.0669 4474TIP3 H269997 11.748 8.267 10.634 -0.0436 -0.5193 1.1956 4475TIP3 OH269998 3.181 10.806 8.821 1.0764 -0.2252 -0.4337 4475TIP3 H169999 3.262 10.758 8.802 -0.2726 -2.0055 -2.1834 4475TIP3 H270000 3.169 10.864 8.746 0.8693 0.1962 -0.0730 4476TIP3 OH270001 1.760 11.637 10.399 0.0384 0.6476 -0.3368 4476TIP3 H170002 1.667 11.626 10.380 0.6655 -0.5275 -3.2615 4476TIP3 H270003 1.785 11.715 10.351 1.0817 -0.6222 -1.9492 4477TIP3 OH270004 0.100 0.065 12.679 0.0687 -0.4339 0.1136 4477TIP3 H170005 0.045 0.109 12.744 0.8196 -0.2971 0.6612 4477TIP3 H270006 0.093 0.122 12.602 0.4468 0.2717 0.5822 4478TIP3 OH270007 5.000 0.653 3.752 -0.2702 -0.0659 -0.0166 4478TIP3 H170008 4.971 0.685 3.837 -0.9406 -0.6794 -0.0022 4478TIP3 H270009 4.922 0.615 3.712 0.0487 0.1684 -0.8885 4479TIP3 OH270010 8.334 5.560 2.063 -0.8038 0.0289 0.2151 4479TIP3 H170011 8.409 5.576 2.121 -0.9694 2.2335 -0.0892 4479TIP3 H270012 8.261 5.545 2.122 -0.4508 -0.4519 0.5373 4480TIP3 OH270013 3.526 0.227 1.100 -0.1078 0.8381 0.2092 4480TIP3 H170014 3.516 0.160 1.167 0.2273 -0.8958 -1.4167 4480TIP3 H270015 3.444 0.276 1.102 -0.2731 0.5288 1.5517 4481TIP3 OH270016 6.257 5.994 10.999 -0.2842 0.3990 0.0819 4481TIP3 H170017 6.300 6.030 10.921 0.1311 -1.5627 -0.6503 4481TIP3 H270018 6.170 5.969 10.969 0.4239 -1.9070 -0.2765 4482TIP3 OH270019 10.375 9.032 12.632 -0.4189 0.3062 0.3526 4482TIP3 H170020 10.406 9.081 12.556 0.4330 0.6455 0.8924 4482TIP3 H270021 10.434 8.956 12.637 -2.2708 -1.3172 -0.9969 4483TIP3 OH270022 11.797 8.118 8.859 -0.5502 -0.0897 -0.3863 4483TIP3 H170023 11.798 8.156 8.772 1.5645 -0.1493 -0.4332 4483TIP3 H270024 11.802 8.193 8.918 1.6078 -0.1387 -0.4378 4484TIP3 OH270025 5.137 8.254 1.305 0.1266 -0.3324 -0.0569 4484TIP3 H170026 5.099 8.305 1.233 -1.7206 -0.0680 1.0566 4484TIP3 H270027 5.232 8.268 1.296 -0.1815 1.4246 -1.1621 4485TIP3 OH270028 8.285 4.634 10.767 -0.3100 -0.3302 -0.3024 4485TIP3 H170029 8.365 4.597 10.731 0.0617 -0.3454 0.5242 4485TIP3 H270030 8.238 4.560 10.804 -1.5691 -0.6126 -2.3086 4486TIP3 OH270031 0.874 11.103 8.234 -0.1343 -0.0529 0.5439 4486TIP3 H170032 0.855 11.059 8.152 0.2500 0.9341 -0.0988 4486TIP3 H270033 0.795 11.092 8.287 -0.9257 0.4977 -0.4919 4487TIP3 OH270034 11.127 9.217 0.477 -0.1648 -0.2172 -0.4274 4487TIP3 H170035 11.072 9.159 0.529 0.3426 -1.3256 -1.0920 4487TIP3 H270036 11.207 9.227 0.529 0.2261 -1.0951 -0.8317 4488TIP3 OH270037 2.807 10.343 9.233 -0.1842 0.0537 -0.1636 4488TIP3 H170038 2.849 10.426 9.255 -0.3161 -0.0021 0.3294 4488TIP3 H270039 2.814 10.336 9.138 0.4525 0.2956 -0.1364 4489TIP3 OH270040 0.635 4.561 3.370 0.1207 -0.1455 -0.5056 4489TIP3 H170041 0.608 4.644 3.332 0.1748 0.2969 0.3962 4489TIP3 H270042 0.731 4.565 3.372 0.3129 -1.3615 -2.9139 4490TIP3 OH270043 10.952 3.552 12.040 0.4373 -0.0976 0.2994 4490TIP3 H170044 10.962 3.638 11.999 -0.2805 0.3929 1.1179 4490TIP3 H270045 10.868 3.519 12.008 0.6322 -0.4225 0.1180 4491TIP3 OH270046 0.338 0.268 8.936 -0.4067 0.1490 0.4009 4491TIP3 H170047 0.338 0.175 8.958 1.6918 -0.1947 -0.7686 4491TIP3 H270048 0.400 0.307 8.997 -0.8397 0.6844 0.5038 4492TIP3 OH270049 5.155 7.639 0.212 -0.6207 0.4210 0.0616 4492TIP3 H170050 5.132 7.702 0.144 -0.9995 -0.5669 -0.7347 4492TIP3 H270051 5.244 7.664 0.239 -0.6407 1.0836 -0.4701 4493TIP3 OH270052 0.773 6.455 4.078 -0.6432 0.0962 0.1075 4493TIP3 H170053 0.709 6.457 4.006 -1.4944 0.7736 0.8662 4493TIP3 H270054 0.744 6.523 4.138 1.9507 1.8250 -0.4653 4494TIP3 OH270055 1.165 8.862 1.345 0.5079 0.4737 0.6105 4494TIP3 H170056 1.095 8.924 1.325 0.8863 0.5013 -0.7024 4494TIP3 H270057 1.235 8.883 1.283 1.6770 0.4284 1.8747 4495TIP3 OH270058 9.351 6.537 3.705 -0.1886 -0.2888 0.1270 4495TIP3 H170059 9.311 6.554 3.790 0.1499 -0.2504 0.2805 4495TIP3 H270060 9.309 6.599 3.645 -0.5633 -0.4479 0.2292 4496TIP3 OH270061 11.492 10.164 2.512 -0.3522 0.4180 -0.2453 4496TIP3 H170062 11.486 10.130 2.423 -0.3146 0.3643 -0.2276 4496TIP3 H270063 11.507 10.086 2.566 -0.3480 0.4534 -0.1952 4497TIP3 OH270064 2.571 0.567 10.872 0.4823 0.7249 -0.4874 4497TIP3 H170065 2.574 0.608 10.785 -3.7415 -0.6593 -1.5268 4497TIP3 H270066 2.533 0.635 10.928 1.6480 1.0443 -0.0485 4498TIP3 OH270067 5.504 1.185 3.563 -0.1079 -0.4167 -0.4180 4498TIP3 H170068 5.576 1.236 3.527 1.1048 -2.0412 -0.3906 4498TIP3 H270069 5.525 1.176 3.656 -1.0665 0.2242 -0.1178 4499TIP3 OH270070 5.566 6.970 3.486 0.0641 0.3831 0.0828 4499TIP3 H170071 5.475 6.942 3.484 -0.4668 1.7643 2.0279 4499TIP3 H270072 5.617 6.892 3.465 -1.5049 -0.7997 0.5836 4500TIP3 OH270073 11.222 10.227 12.099 0.1080 0.2519 0.0854 4500TIP3 H170074 11.163 10.155 12.075 -0.7345 1.0460 -0.2828 4500TIP3 H270075 11.234 10.276 12.018 -0.8810 1.6155 0.7233 4501TIP3 OH270076 2.388 9.591 3.753 -0.2694 -0.2454 -0.2743 4501TIP3 H170077 2.435 9.645 3.689 -0.7555 0.1339 -0.3101 4501TIP3 H270078 2.457 9.539 3.794 0.0249 -0.6608 -1.2546 4502TIP3 OH270079 8.401 6.978 10.085 0.0899 -0.5712 0.1863 4502TIP3 H170080 8.460 6.945 10.153 2.2374 3.0450 0.3188 4502TIP3 H270081 8.444 6.956 10.003 -0.5245 -1.4992 0.0956 4503TIP3 OH270082 10.476 9.124 10.521 -0.0859 -0.0908 -0.8426 4503TIP3 H170083 10.479 9.217 10.498 -0.0756 0.0420 -0.3250 4503TIP3 H270084 10.547 9.113 10.584 0.3183 -0.5883 -1.3724 4504TIP3 OH270085 0.736 2.131 4.526 -0.1125 0.2590 -0.3294 4504TIP3 H170086 0.799 2.170 4.465 0.3003 -1.1252 -0.8458 4504TIP3 H270087 0.736 2.189 4.602 1.1654 0.7358 -0.6727 4505TIP3 OH270088 0.923 9.798 3.689 0.7777 0.3283 -0.0627 4505TIP3 H170089 0.896 9.774 3.777 -2.9529 1.7726 -0.6510 4505TIP3 H270090 0.871 9.875 3.667 2.8863 1.1257 -2.9042 4506TIP3 OH270091 3.983 1.803 10.985 -0.0061 -0.5085 0.0933 4506TIP3 H170092 3.942 1.856 11.052 1.7018 2.0047 -0.7122 4506TIP3 H270093 3.962 1.846 10.902 0.5529 -1.6979 -0.7131 4507TIP3 OH270094 7.587 4.886 10.043 -0.4883 -0.0710 -0.5710 4507TIP3 H170095 7.657 4.895 9.978 0.1945 1.3287 0.3058 4507TIP3 H270096 7.556 4.796 10.033 -0.0123 -0.0762 -2.4196 4508TIP3 OH270097 2.958 3.940 11.438 -0.4848 0.1665 0.0154 4508TIP3 H170098 2.947 3.894 11.521 -0.7219 0.6857 0.2762 4508TIP3 H270099 2.906 3.889 11.376 0.4404 -0.7536 -0.0269 4509TIP3 OH270100 10.615 11.527 0.409 -0.0078 0.6117 -0.1251 4509TIP3 H170101 10.572 11.583 0.474 0.3164 -0.4455 1.0625 4509TIP3 H270102 10.703 11.512 0.444 0.3435 0.4092 -1.0620 4510TIP3 OH270103 1.785 10.558 9.892 -0.0836 -0.5705 -0.6155 4510TIP3 H170104 1.758 10.559 9.801 -0.4697 -0.6309 -0.5008 4510TIP3 H270105 1.730 10.623 9.935 -2.1016 -2.6645 0.1903 4511TIP3 OH270106 11.075 10.098 12.689 0.1241 -0.1201 -0.7278 4511TIP3 H170107 11.001 10.041 12.671 -0.7521 1.3372 -1.9789 4511TIP3 H270108 11.150 10.053 12.650 -0.3956 -0.8190 -0.9300 4512TIP3 OH270109 11.792 6.393 2.940 0.2457 -0.0983 0.4279 4512TIP3 H170110 11.848 6.384 3.017 0.1930 -1.6523 0.3129 4512TIP3 H270111 11.820 6.322 2.882 -0.1040 0.7007 -0.7519 4513TIP3 OH270112 9.308 7.371 1.117 -0.3339 0.3894 -0.0275 4513TIP3 H170113 9.369 7.425 1.167 -0.0975 0.6956 -0.6325 4513TIP3 H270114 9.356 7.348 1.038 -1.8059 2.7364 -1.7376 4514TIP3 OH270115 1.044 4.345 9.187 0.0230 -0.3779 -0.2885 4514TIP3 H170116 0.971 4.287 9.207 0.1036 -0.5237 -0.4148 4514TIP3 H270117 1.041 4.413 9.255 1.3397 -1.7939 1.2938 4515TIP3 OH270118 2.088 10.332 11.924 -0.8335 0.0884 0.0923 4515TIP3 H170119 2.075 10.372 11.838 0.4858 0.2101 -0.0772 4515TIP3 H270120 2.119 10.243 11.905 0.8546 0.5790 0.3911 4516TIP3 OH270121 2.408 11.193 3.334 0.0479 -0.0303 -0.3170 4516TIP3 H170122 2.470 11.257 3.369 0.1503 -0.3593 0.1083 4516TIP3 H270123 2.333 11.246 3.305 0.3910 0.3359 -0.5422 4517TIP3 OH270124 11.298 9.181 9.232 -0.5838 0.1225 -0.2048 4517TIP3 H170125 11.381 9.163 9.189 0.0202 2.7162 -0.2894 4517TIP3 H270126 11.276 9.270 9.206 -1.5112 0.8702 2.7204 4518TIP3 OH270127 10.838 3.219 1.749 -0.2527 -0.1646 0.6384 4518TIP3 H170128 10.908 3.172 1.793 0.0463 -0.3024 0.0264 4518TIP3 H270129 10.769 3.226 1.815 -0.4183 -1.7051 0.6776 4519TIP3 OH270130 11.424 5.812 0.860 -0.2913 -0.0791 0.6117 4519TIP3 H170131 11.421 5.908 0.849 -2.4115 -0.1081 0.4152 4519TIP3 H270132 11.410 5.798 0.953 0.0566 -0.2038 0.6461 4520TIP3 OH270133 3.810 1.235 11.891 -0.4596 -0.2371 -0.1847 4520TIP3 H170134 3.843 1.248 11.980 -1.2102 -1.2484 0.2650 4520TIP3 H270135 3.877 1.182 11.848 -0.5209 -0.5353 0.0789 4521TIP3 OH270136 2.647 0.376 2.369 -0.0161 0.0948 -0.5318 4521TIP3 H170137 2.670 0.468 2.352 -0.8535 0.0834 -1.8336 4521TIP3 H270138 2.600 0.348 2.291 0.2296 -1.4635 -0.1548 4522TIP3 OH270139 3.522 9.815 11.530 -0.7318 0.2945 -0.0536 4522TIP3 H170140 3.535 9.809 11.625 -3.2301 0.8531 0.3874 4522TIP3 H270141 3.446 9.872 11.520 -0.9667 -0.3309 -2.3844 4523TIP3 OH270142 5.067 8.110 4.442 -0.1756 -0.6485 -0.2486 4523TIP3 H170143 5.025 8.031 4.474 -0.4236 0.0093 1.0823 4523TIP3 H270144 5.006 8.146 4.378 -1.6495 0.2254 1.5600 4524TIP3 OH270145 6.372 8.273 12.821 -0.0284 0.1358 -0.0576 4524TIP3 H170146 6.289 8.296 12.862 -0.2273 2.9553 -1.8125 4524TIP3 H270147 6.423 8.232 12.891 -2.8511 -1.7852 1.0462 4525TIP3 OH270148 2.665 1.263 9.693 0.2029 0.5851 -0.3866 4525TIP3 H170149 2.625 1.328 9.635 0.9637 -1.7398 -3.7994 4525TIP3 H270150 2.729 1.312 9.744 -1.2271 2.9402 -0.6964 4526TIP3 OH270151 10.151 6.659 3.339 -0.3874 -0.1542 -0.4151 4526TIP3 H170152 10.135 6.567 3.319 4.1315 -1.4675 0.8647 4526TIP3 H270153 10.127 6.705 3.258 -2.2398 -2.4644 -1.2930 4527TIP3 OH270154 9.058 9.728 0.675 -0.0203 0.2639 0.1123 4527TIP3 H170155 9.105 9.670 0.734 0.1611 0.1369 -0.1520 4527TIP3 H270156 9.083 9.698 0.587 -2.1550 -1.1198 -0.0947 4528TIP3 OH270157 3.379 3.356 12.367 -0.2892 -0.8406 -0.0940 4528TIP3 H170158 3.285 3.363 12.382 -0.3075 -2.4421 0.8525 4528TIP3 H270159 3.417 3.356 12.455 0.7513 1.1406 -0.5000 4529TIP3 OH270160 3.718 8.934 9.213 -0.8027 0.4290 0.9793 4529TIP3 H170161 3.728 8.937 9.308 -0.8287 0.2775 0.9876 4529TIP3 H270162 3.771 8.858 9.186 0.4913 1.3851 0.7050 4530TIP3 OH270163 2.246 2.545 1.513 -0.2797 -0.0296 0.4731 4530TIP3 H170164 2.156 2.518 1.535 -0.6855 -0.1183 -1.1525 4530TIP3 H270165 2.256 2.629 1.557 -0.5190 -0.8021 2.0995 4531TIP3 OH270166 3.261 9.787 3.991 -0.0297 -0.0860 -0.1804 4531TIP3 H170167 3.275 9.786 3.896 -1.2924 0.1320 -0.3837 4531TIP3 H270168 3.300 9.705 4.022 1.2522 0.2773 -0.7343 4532TIP3 OH270169 0.259 9.256 12.538 -0.6631 -0.2187 -0.5351 4532TIP3 H170170 0.297 9.293 12.617 -2.4758 1.0735 -0.1806 4532TIP3 H270171 0.250 9.163 12.556 1.0533 -0.3299 -0.1443 4533TIP3 OH270172 4.449 6.400 0.209 0.2505 -0.5133 0.0943 4533TIP3 H170173 4.511 6.425 0.141 -0.7728 -1.2229 -1.1287 4533TIP3 H270174 4.477 6.312 0.236 -0.2686 -0.8903 -0.5536 4534TIP3 OH270175 0.263 6.065 9.935 0.0849 0.3164 0.3294 4534TIP3 H170176 0.204 6.132 9.902 0.2077 -0.2399 -1.0670 4534TIP3 H270177 0.350 6.095 9.908 0.0691 -0.8073 -1.1061 4535TIP3 OH270178 5.281 2.193 4.286 -0.0871 -0.3380 0.0930 4535TIP3 H170179 5.283 2.228 4.197 0.7114 1.0929 0.6578 4535TIP3 H270180 5.301 2.267 4.342 -0.4437 -1.2509 1.4792 4536TIP3 OH270181 1.886 10.491 12.743 0.0595 0.1573 -0.3913 4536TIP3 H170182 1.907 10.524 12.656 -0.0761 -1.2534 -0.9737 4536TIP3 H270183 1.874 10.570 12.796 1.0224 1.0237 -1.4243 4537TIP3 OH270184 5.725 1.578 9.640 -0.5807 -0.2106 -0.0428 4537TIP3 H170185 5.817 1.589 9.614 0.0417 -1.3936 1.4869 4537TIP3 H270186 5.702 1.661 9.681 -0.0275 -0.0697 -0.0045 4538TIP3 OH270187 8.255 6.421 0.143 -0.0010 -0.0290 -0.0880 4538TIP3 H170188 8.238 6.333 0.176 -1.1840 -0.0508 -0.7103 4538TIP3 H270189 8.206 6.479 0.201 1.5360 0.3334 0.9084 4539TIP3 OH270190 0.041 7.393 9.060 0.2536 0.1595 0.1714 4539TIP3 H170191 -0.014 7.364 9.133 -0.4891 0.2976 -0.3119 4539TIP3 H270192 0.040 7.318 8.999 1.5081 -0.2584 0.6357 4540TIP3 OH270193 2.130 1.659 12.046 0.3978 -0.4332 -0.1363 4540TIP3 H170194 2.186 1.720 12.094 0.1139 -1.8013 2.1105 4540TIP3 H270195 2.042 1.697 12.053 0.2817 -0.8616 0.9077 4541TIP3 OH270196 11.324 11.413 4.134 0.5356 0.6957 0.3114 4541TIP3 H170197 11.371 11.408 4.217 0.5191 -2.8389 0.2678 4541TIP3 H270198 11.240 11.370 4.151 -0.8544 2.7566 -0.8137 4542TIP3 OH270199 6.324 9.994 1.951 0.1822 0.3787 0.7408 4542TIP3 H170200 6.281 10.002 2.036 -0.6014 -1.3314 0.5663 4542TIP3 H270201 6.291 9.911 1.916 0.4595 1.0379 -1.2414 4543TIP3 OH270202 6.940 9.144 3.461 0.3035 0.2745 -0.5227 4543TIP3 H170203 6.965 9.226 3.418 -0.4675 0.5475 -0.4632 4543TIP3 H270204 7.014 9.085 3.445 1.7999 1.5859 1.1526 4544TIP3 OH270205 8.928 6.198 3.275 0.3571 0.2073 -0.2019 4544TIP3 H170206 8.973 6.114 3.285 -0.4928 -0.0774 1.4288 4544TIP3 H270207 8.989 6.251 3.223 1.3686 -1.0545 -0.3515 4545TIP3 OH270208 6.027 0.418 11.184 -0.2404 0.5978 0.1780 4545TIP3 H170209 6.002 0.344 11.240 -0.8908 0.3433 -0.4275 4545TIP3 H270210 5.974 0.491 11.215 -0.6012 0.4568 -0.1023 4546TIP3 OH270211 9.389 9.149 3.598 0.7888 0.0068 -0.5726 4546TIP3 H170212 9.446 9.073 3.612 -0.3643 -0.7047 0.4999 4546TIP3 H270213 9.405 9.205 3.674 0.0370 -0.2396 -0.2185 4547TIP3 OH270214 7.673 10.006 2.184 -0.4079 -0.2634 0.5597 4547TIP3 H170215 7.715 9.970 2.106 1.5283 1.0661 0.9050 4547TIP3 H270216 7.726 10.083 2.206 -1.1911 -0.3075 2.8964 4548TIP3 OH270217 1.080 5.256 9.212 -0.2105 0.0536 0.0320 4548TIP3 H170218 1.034 5.279 9.132 1.3131 0.0202 -0.8952 4548TIP3 H270219 1.091 5.339 9.259 1.8080 0.6699 -1.4191 4549TIP3 OH270220 3.511 10.564 9.146 0.5300 0.0102 0.5246 4549TIP3 H170221 3.429 10.530 9.183 0.2978 1.4032 1.3626 4549TIP3 H270222 3.578 10.504 9.178 0.0138 -0.2926 1.0752 4550TIP3 OH270223 5.087 0.815 11.833 -0.1484 0.1316 -0.2725 4550TIP3 H170224 5.009 0.865 11.808 -0.0326 0.5172 0.1329 4550TIP3 H270225 5.104 0.841 11.923 -0.4743 -1.1543 0.1673 4551TIP3 OH270226 0.059 0.588 3.020 -0.4856 0.1491 0.8910 4551TIP3 H170227 0.047 0.508 3.070 -0.9635 -1.0292 -1.0103 4551TIP3 H270228 0.098 0.559 2.937 -2.0324 1.6695 -0.4362 4552TIP3 OH270229 3.859 9.216 1.322 -0.3284 -0.6044 -0.3115 4552TIP3 H170230 3.927 9.163 1.362 0.5297 0.8897 0.2832 4552TIP3 H270231 3.779 9.194 1.371 0.3896 0.0230 1.1982 4553TIP3 OH270232 6.966 9.502 1.734 0.2912 0.3228 0.0834 4553TIP3 H170233 7.018 9.437 1.781 -0.1606 0.3416 0.6122 4553TIP3 H270234 6.941 9.566 1.800 -0.4040 0.3155 -0.1692 4554TIP3 OH270235 6.464 2.875 0.241 -0.4487 -0.1761 0.4657 4554TIP3 H170236 6.491 2.795 0.197 2.4465 0.8819 0.0886 4554TIP3 H270237 6.376 2.893 0.206 0.7435 -0.6118 -3.2180 4555TIP3 OH270238 1.701 0.751 1.400 -0.5620 -0.0860 0.2596 4555TIP3 H170239 1.659 0.726 1.483 -0.8107 -0.1258 0.1214 4555TIP3 H270240 1.715 0.668 1.354 -0.8457 -0.0246 0.0605 4556TIP3 OH270241 3.223 10.377 0.436 0.5254 -0.4563 0.2100 4556TIP3 H170242 3.153 10.419 0.485 0.8307 1.0907 -0.6213 4556TIP3 H270243 3.179 10.318 0.376 -0.0957 0.6514 -0.4435 4557TIP3 OH270244 5.844 5.442 3.166 -0.0511 0.0495 0.1977 4557TIP3 H170245 5.833 5.396 3.249 1.8952 -1.6492 -0.3894 4557TIP3 H270246 5.939 5.443 3.152 -0.2958 0.8073 -1.7140 4558TIP3 OH270247 2.319 11.516 11.727 0.2997 0.1896 0.6488 4558TIP3 H170248 2.280 11.505 11.813 1.1502 1.5279 1.2363 4558TIP3 H270249 2.401 11.563 11.743 1.9533 -2.0730 -0.5953 4559TIP3 OH270250 8.960 4.626 0.631 -0.0403 -0.0926 0.0875 4559TIP3 H170251 8.904 4.556 0.598 0.5230 -0.1295 -0.8115 4559TIP3 H270252 8.911 4.662 0.705 -0.5960 -1.0551 0.2109 4560TIP3 OH270253 2.113 7.892 2.625 0.0754 -0.1861 -0.0544 4560TIP3 H170254 2.018 7.881 2.618 0.3124 -2.1958 -0.7697 4560TIP3 H270255 2.130 7.885 2.719 -0.3450 -1.6556 -0.0535 4561TIP3 OH270256 9.007 1.117 9.891 -0.5996 0.2637 0.1451 4561TIP3 H170257 8.952 1.190 9.918 -0.3467 0.0758 1.2082 4561TIP3 H270258 9.057 1.094 9.969 -0.6749 -1.0522 -0.1644 4562TIP3 OH270259 4.682 0.365 11.182 -0.1520 0.4289 0.4976 4562TIP3 H170260 4.716 0.432 11.241 1.6374 0.4141 -0.4742 4562TIP3 H270261 4.759 0.316 11.152 -1.1663 -0.5538 -0.6509 4563TIP3 OH270262 6.738 0.487 3.148 0.2258 -0.6270 0.7920 4563TIP3 H170263 6.821 0.497 3.100 -0.6885 0.2881 -0.6863 4563TIP3 H270264 6.731 0.567 3.200 0.5727 -1.0156 1.4553 4564TIP3 OH270265 7.342 10.130 11.139 0.1785 -0.0395 0.2414 4564TIP3 H170266 7.386 10.120 11.055 -1.1213 1.8909 -0.7489 4564TIP3 H270267 7.249 10.140 11.117 -0.1906 0.5640 1.8934 4565TIP3 OH270268 4.582 1.797 0.380 -0.3943 0.4026 -0.2545 4565TIP3 H170269 4.595 1.760 0.293 0.2122 -0.6440 0.2646 4565TIP3 H270270 4.560 1.889 0.364 -2.3211 -0.2366 -1.5896 4566TIP3 OH270271 10.581 1.509 8.964 0.4174 0.5888 -0.3585 4566TIP3 H170272 10.524 1.477 8.893 -0.3818 -0.3949 0.6660 4566TIP3 H270273 10.615 1.429 9.003 0.2225 1.0813 0.8427 4567TIP3 OH270274 0.099 11.232 3.924 0.1426 0.4835 -0.2617 4567TIP3 H170275 0.126 11.295 3.858 0.6370 -0.9793 -1.5146 4567TIP3 H270276 0.176 11.222 3.980 1.2105 -1.2914 -1.9332 4568TIP3 OH270277 1.227 3.433 9.264 -0.0748 -0.5801 0.8133 4568TIP3 H170278 1.234 3.499 9.334 -1.3666 0.2088 0.2481 4568TIP3 H270279 1.317 3.406 9.248 0.6147 1.6318 0.5309 4569TIP3 OH270280 4.262 0.114 11.783 -0.2519 0.4572 0.5248 4569TIP3 H170281 4.233 0.205 11.783 -0.0849 0.5357 1.8783 4569TIP3 H270282 4.357 0.119 11.794 -0.4226 0.1389 2.6092 4570TIP3 OH270283 4.323 10.937 3.414 -0.3174 0.1030 0.0165 4570TIP3 H170284 4.290 10.870 3.353 1.2937 0.7330 -1.6596 4570TIP3 H270285 4.363 10.886 3.485 0.4618 -0.7511 -0.9903 4571TIP3 OH270286 9.234 11.118 8.882 -0.2460 -0.3114 -0.9296 4571TIP3 H170287 9.173 11.149 8.815 -0.6951 -1.3838 -1.0402 4571TIP3 H270288 9.177 11.093 8.955 0.1342 -0.4833 -0.6952 4572TIP3 OH270289 1.238 11.846 11.096 -0.3858 0.0443 -0.5120 4572TIP3 H170290 1.333 11.837 11.100 -0.4522 -1.0255 -0.8521 4572TIP3 H270291 1.205 11.760 11.122 -1.2938 0.7254 0.6974 4573TIP3 OH270292 0.693 8.372 4.922 -0.3540 0.2722 -0.2879 4573TIP3 H170293 0.690 8.312 4.997 1.7309 -2.2619 -2.0167 4573TIP3 H270294 0.683 8.314 4.846 -1.7330 2.6548 -2.0346 4574TIP3 OH270295 8.561 3.523 11.142 0.2797 0.2381 0.1431 4574TIP3 H170296 8.612 3.481 11.072 1.9945 -0.5949 1.8014 4574TIP3 H270297 8.625 3.574 11.191 -1.0539 1.5032 0.6243 4575TIP3 OH270298 9.034 8.685 11.547 0.3199 -0.0424 0.3209 4575TIP3 H170299 9.015 8.727 11.463 -0.9797 -0.7302 0.2445 4575TIP3 H270300 8.960 8.707 11.602 1.6262 1.2482 1.6668 4576TIP3 OH270301 11.873 9.858 1.052 -0.7372 -0.0577 -0.3355 4576TIP3 H170302 11.808 9.827 1.115 0.5321 -1.8525 0.1752 4576TIP3 H270303 11.934 9.785 1.043 -0.5158 0.3721 -3.1882 4577TIP3 OH270304 6.782 3.516 0.236 -0.3429 -0.0587 -0.0699 4577TIP3 H170305 6.854 3.468 0.276 -0.6940 -0.5177 0.0203 4577TIP3 H270306 6.805 3.608 0.247 0.0582 -0.1988 0.2724 4578TIP3 OH270307 8.632 3.399 10.006 -0.2405 0.2803 -0.5833 4578TIP3 H170308 8.565 3.331 10.013 -1.4133 1.5223 1.8564 4578TIP3 H270309 8.714 3.351 9.996 -0.8954 -1.6160 2.0053 4579TIP3 OH270310 8.624 9.978 0.561 0.2210 0.0582 0.2135 4579TIP3 H170311 8.652 9.937 0.480 0.4876 -2.1440 1.3526 4579TIP3 H270312 8.545 10.026 0.537 0.0153 -0.9434 -1.2530 4580TIP3 OH270313 8.059 8.939 0.363 -0.7831 -0.2531 -0.0926 4580TIP3 H170314 8.118 8.870 0.393 -1.8482 -1.2968 -0.3329 4580TIP3 H270315 7.988 8.893 0.318 -0.9365 1.0769 -1.2779 4581TIP3 OH270316 5.135 0.838 12.112 -0.5342 0.2288 0.2997 4581TIP3 H170317 5.062 0.819 12.170 0.2027 0.0555 1.2067 4581TIP3 H270318 5.198 0.885 12.168 -0.3680 1.2471 -0.7070 4582TIP3 OH270319 2.690 2.396 3.723 -0.0413 0.5081 0.1958 4582TIP3 H170320 2.606 2.436 3.746 0.4641 0.4161 2.5527 4582TIP3 H270321 2.749 2.471 3.710 0.4010 0.6411 2.5132 4583TIP3 OH270322 8.185 3.297 1.554 0.4533 0.1826 -0.4117 4583TIP3 H170323 8.230 3.310 1.471 -0.6123 -0.9490 -1.1812 4583TIP3 H270324 8.168 3.386 1.586 1.6670 0.6277 -0.9452 4584TIP3 OH270325 10.643 2.252 1.260 -0.3668 -0.6085 0.0656 4584TIP3 H170326 10.626 2.216 1.173 -0.6734 -0.0333 -0.1220 4584TIP3 H270327 10.585 2.202 1.318 -0.9360 -0.2910 -0.2189 4585TIP3 OH270328 8.322 5.692 10.372 0.3341 0.0278 -0.6765 4585TIP3 H170329 8.407 5.736 10.381 -0.1712 1.3042 -1.7541 4585TIP3 H270330 8.261 5.749 10.417 0.2732 -1.9082 1.9025 4586TIP3 OH270331 3.114 3.044 8.096 0.0262 -0.1088 -0.0839 4586TIP3 H170332 3.075 3.063 8.181 -1.2247 0.4796 -0.7681 4586TIP3 H270333 3.040 3.035 8.036 0.8888 -0.1686 -1.1907 4587TIP3 OH270334 8.939 6.660 3.386 0.2199 -0.9233 -0.2724 4587TIP3 H170335 8.883 6.590 3.352 -0.4714 -1.3102 1.5897 4587TIP3 H270336 8.894 6.740 3.361 0.0849 -1.1626 -0.8363 4588TIP3 OH270337 3.582 3.172 4.720 0.0836 0.0509 -0.3762 4588TIP3 H170338 3.570 3.264 4.696 -0.9271 -0.2289 -0.9868 4588TIP3 H270339 3.647 3.140 4.657 0.3873 0.3126 -0.2057 4589TIP3 OH270340 4.920 3.836 1.214 -0.0817 0.4509 0.1624 4589TIP3 H170341 4.852 3.799 1.270 -0.1540 0.3269 -0.0038 4589TIP3 H270342 4.901 3.930 1.212 1.6315 0.9211 2.6674 4590TIP3 OH270343 0.618 1.014 11.515 -0.6992 0.5783 0.3543 4590TIP3 H170344 0.684 1.024 11.583 -0.9415 0.9005 0.5419 4590TIP3 H270345 0.666 0.975 11.441 -0.4482 0.1864 0.7163 4591TIP3 OH270346 3.406 10.850 1.044 -0.1598 0.2567 -0.0280 4591TIP3 H170347 3.464 10.920 1.013 2.5926 -1.7137 0.3083 4591TIP3 H270348 3.320 10.873 1.009 1.1343 2.4556 -2.0561 4592TIP3 OH270349 8.312 4.220 3.525 1.0676 -0.2239 -0.4887 4592TIP3 H170350 8.310 4.185 3.436 -0.9074 0.3122 -0.6884 4592TIP3 H270351 8.241 4.174 3.570 1.5959 0.0222 0.6199 4593TIP3 OH270352 9.572 5.032 1.956 0.1143 -0.8588 0.4554 4593TIP3 H170353 9.511 5.105 1.966 -0.7324 -1.3333 -1.0258 4593TIP3 H270354 9.626 5.035 2.036 0.4274 1.6632 0.2330 4594TIP3 OH270355 7.655 4.987 10.776 -0.1136 -0.4406 0.1746 4594TIP3 H170356 7.614 4.998 10.862 0.3452 -1.1159 0.4988 4594TIP3 H270357 7.749 4.989 10.795 -0.0085 -0.3713 -0.3446 4595TIP3 OH270358 8.551 10.254 9.374 -0.2189 0.2363 0.2919 4595TIP3 H170359 8.465 10.212 9.371 -0.7351 0.9563 2.7922 4595TIP3 H270360 8.535 10.344 9.345 -0.1067 0.0934 -0.2145 4596TIP3 OH270361 7.896 2.821 0.810 -0.3571 0.7410 0.4208 4596TIP3 H170362 7.808 2.838 0.777 -0.2503 -1.0459 -0.9378 4596TIP3 H270363 7.948 2.896 0.781 -1.3745 1.7310 1.0969 4597TIP3 OH270364 7.886 6.175 9.764 -0.0560 0.1373 0.4194 4597TIP3 H170365 7.933 6.126 9.832 0.3574 -2.1637 -1.4343 4597TIP3 H270366 7.955 6.203 9.704 -0.6320 0.4323 -0.1059 4598TIP3 OH270367 3.274 4.556 10.236 0.4848 -0.2991 -0.2229 4598TIP3 H170368 3.285 4.461 10.239 0.2705 -0.3224 -0.1619 4598TIP3 H270369 3.189 4.570 10.194 0.9502 -0.1086 -1.1258 4599TIP3 OH270370 7.457 6.013 10.469 -0.0693 0.1332 0.2265 4599TIP3 H170371 7.534 5.958 10.454 -0.7677 -0.9702 0.5473 4599TIP3 H270372 7.481 6.067 10.543 0.2929 -0.4168 0.5215 4600TIP3 OH270373 9.846 6.218 0.436 0.2146 0.1010 0.5553 4600TIP3 H170374 9.902 6.179 0.369 0.4804 1.0044 0.2382 4600TIP3 H270375 9.760 6.227 0.394 -0.5039 -2.2229 1.3614 4601TIP3 OH270376 6.722 10.634 10.486 -0.3156 -0.4778 0.1005 4601TIP3 H170377 6.662 10.624 10.411 -0.6544 1.4246 0.0502 4601TIP3 H270378 6.805 10.659 10.446 0.1942 -1.8348 0.2552 4602TIP3 OH270379 6.438 9.969 0.684 0.5018 -0.0377 -0.4735 4602TIP3 H170380 6.505 9.947 0.620 0.2210 -2.2078 -0.0825 4602TIP3 H270381 6.355 9.955 0.639 0.2947 0.5732 -0.2975 4603TIP3 OH270382 5.285 11.474 3.862 0.1920 -0.3214 -0.0428 4603TIP3 H170383 5.253 11.534 3.794 0.1370 -0.8882 -0.5270 4603TIP3 H270384 5.206 11.432 3.895 0.3048 -0.7148 -0.2715 4604TIP3 OH270385 0.292 6.836 10.930 -0.2700 -0.0891 0.2074 4604TIP3 H170386 0.263 6.791 11.009 -0.8507 -1.3503 -0.6950 4604TIP3 H270387 0.376 6.875 10.954 -0.8413 0.2880 1.6838 4605TIP3 OH270388 7.046 8.652 2.278 -0.3299 0.0953 0.3468 4605TIP3 H170389 7.002 8.568 2.263 0.5997 -0.2370 -0.6424 4605TIP3 H270390 7.068 8.652 2.371 1.9359 -1.9417 -0.0912 4606TIP3 OH270391 9.474 7.558 2.668 0.0436 0.4267 -0.1849 4606TIP3 H170392 9.448 7.465 2.672 -0.4007 0.5817 1.3835 4606TIP3 H270393 9.418 7.595 2.601 1.4193 -0.7617 -2.0944 4607TIP3 OH270394 8.175 11.437 8.324 0.0088 0.3095 0.4048 4607TIP3 H170395 8.200 11.385 8.400 -0.7764 0.1467 0.5587 4607TIP3 H270396 8.186 11.378 8.249 2.6496 1.0480 0.1316 4608TIP3 OH270397 8.583 9.404 9.437 0.4297 0.2497 -0.2756 4608TIP3 H170398 8.518 9.334 9.434 0.4233 0.2926 -1.2355 4608TIP3 H270399 8.620 9.407 9.349 1.0771 0.8489 0.0060 4609TIP3 OH270400 10.286 1.789 1.970 -0.3136 -0.0968 -0.2256 4609TIP3 H170401 10.237 1.846 1.911 -1.2641 -0.7643 -0.1208 4609TIP3 H270402 10.290 1.837 2.052 -0.0384 0.3313 -0.4888 4610TIP3 OH270403 10.272 8.049 1.312 0.1005 -0.4508 0.1604 4610TIP3 H170404 10.185 8.090 1.317 0.2403 -0.1764 0.3581 4610TIP3 H270405 10.327 8.115 1.271 -0.0957 -1.1420 -1.2596 4611TIP3 OH270406 8.006 6.994 3.069 0.4543 -0.1937 0.4944 4611TIP3 H170407 8.031 7.022 2.981 1.2437 -1.7653 0.1689 4611TIP3 H270408 8.056 7.052 3.128 -2.3734 2.9554 0.0932 4612TIP3 OH270409 8.311 7.980 3.957 0.5415 -0.2172 -0.1239 4612TIP3 H170410 8.347 8.016 3.876 0.9486 -1.9956 -0.7982 4612TIP3 H270411 8.262 8.052 3.996 -1.3733 0.2110 -2.9569 4613TIP3 OH270412 0.868 10.894 4.761 -0.0481 0.5710 0.8581 4613TIP3 H170413 0.933 10.846 4.812 0.2434 -0.5477 -0.4849 4613TIP3 H270414 0.785 10.848 4.777 -0.2812 1.2080 1.5556 4614TIP3 OH270415 0.462 2.104 1.683 0.4003 -0.0828 -0.0465 4614TIP3 H170416 0.446 2.181 1.629 1.8433 -0.9909 -1.8761 4614TIP3 H270417 0.391 2.044 1.661 -1.0261 0.8342 1.7662 4615TIP3 OH270418 4.520 5.633 9.868 -0.0302 0.1268 0.0709 4615TIP3 H170419 4.481 5.546 9.856 -0.1404 0.1215 0.4535 4615TIP3 H270420 4.475 5.668 9.945 -0.8026 0.9723 -0.7370 4616TIP3 OH270421 0.844 6.525 2.823 -0.4846 0.4272 0.6665 4616TIP3 H170422 0.835 6.578 2.902 -2.3642 0.2976 0.5905 4616TIP3 H270423 0.867 6.587 2.754 0.3091 0.6680 1.1432 4617TIP3 OH270424 3.869 8.882 2.889 -0.7344 -0.0373 0.3278 4617TIP3 H170425 3.926 8.805 2.882 -0.8788 -0.2575 1.5242 4617TIP3 H270426 3.782 8.849 2.867 -0.4783 0.2562 -1.2919 4618TIP3 OH270427 9.744 9.894 9.106 -0.3328 0.3713 0.4313 4618TIP3 H170428 9.809 9.963 9.092 1.2843 -1.3625 -1.0118 4618TIP3 H270429 9.662 9.932 9.073 0.7181 1.3020 -1.2849 4619TIP3 OH270430 9.019 10.038 9.249 -0.2674 -0.1404 -0.0435 4619TIP3 H170431 9.066 10.051 9.167 0.1593 1.4440 0.3981 4619TIP3 H270432 9.044 10.114 9.302 0.0433 -1.4997 1.8294 4620TIP3 OH270433 4.983 3.345 4.113 -0.0298 0.5843 -0.0506 4620TIP3 H170434 4.888 3.342 4.127 0.1211 1.6368 1.3923 4620TIP3 H270435 5.007 3.436 4.132 1.1302 0.6071 -1.4708 4621TIP3 OH270436 3.982 11.026 2.816 -0.4167 0.1364 -0.3082 4621TIP3 H170437 3.960 10.945 2.772 -0.7153 0.6426 -1.1093 4621TIP3 H270438 3.897 11.064 2.841 -0.2509 -0.1997 0.8208 4622TIP3 OH270439 5.720 9.115 3.390 0.1589 -0.7725 0.2137 4622TIP3 H170440 5.762 9.180 3.446 -0.8217 0.0930 -0.0373 4622TIP3 H270441 5.674 9.057 3.451 2.6336 -2.5040 0.6078 4623TIP3 OH270442 10.207 3.747 9.626 -0.0431 0.6133 -0.3483 4623TIP3 H170443 10.131 3.779 9.576 -1.4027 0.1526 1.3115 4623TIP3 H270444 10.207 3.802 9.705 -2.0832 -2.7941 2.3192 4624TIP3 OH270445 5.323 7.195 0.841 -0.0379 -0.0479 -0.2162 4624TIP3 H170446 5.359 7.107 0.854 0.7359 0.1760 -0.7651 4624TIP3 H270447 5.231 7.180 0.821 0.2363 -0.7843 -0.9837 4625TIP3 OH270448 5.218 7.443 7.978 -0.0829 -0.2822 0.4842 4625TIP3 H170449 5.188 7.358 8.009 0.0040 -0.2293 0.7094 4625TIP3 H270450 5.153 7.505 8.009 -0.6963 -0.3897 -0.5478 4626TIP3 OH270451 5.532 2.178 11.430 -0.2289 -0.7282 0.4216 4626TIP3 H170452 5.552 2.239 11.501 -0.2795 0.1676 -0.3182 4626TIP3 H270453 5.614 2.132 11.414 -0.1422 -0.7297 0.8579 4627TIP3 OH270454 1.450 6.754 11.418 0.5052 -0.5470 -0.1140 4627TIP3 H170455 1.440 6.848 11.404 0.1833 -0.7108 -1.0710 4627TIP3 H270456 1.534 6.745 11.464 1.0647 0.1433 -0.9653 4628TIP3 OH270457 9.588 1.002 2.447 0.0213 -0.3741 0.1269 4628TIP3 H170458 9.601 0.915 2.486 0.4146 -0.3231 0.1127 4628TIP3 H270459 9.496 1.022 2.464 -0.3742 -1.2779 -0.8382 4629TIP3 OH270460 4.290 6.814 11.391 -0.5662 0.1013 -0.0476 4629TIP3 H170461 4.308 6.822 11.298 0.8572 -1.1940 0.0766 4629TIP3 H270462 4.220 6.749 11.397 -0.9701 0.5137 -0.2178 4630TIP3 OH270463 9.156 4.339 1.750 0.4406 0.1207 0.2230 4630TIP3 H170464 9.168 4.268 1.687 1.2618 2.0500 -1.9221 4630TIP3 H270465 9.245 4.370 1.768 0.0609 0.9808 0.6704 4631TIP3 OH270466 3.796 7.892 11.163 -0.5205 -0.2078 -0.0661 4631TIP3 H170467 3.706 7.892 11.131 -0.5433 1.9821 -0.1031 4631TIP3 H270468 3.848 7.863 11.088 -0.8422 2.3222 -1.3677 4632TIP3 OH270469 8.320 4.999 0.452 -0.5457 0.3154 0.2209 4632TIP3 H170470 8.348 4.950 0.374 -1.6568 0.1500 -0.0988 4632TIP3 H270471 8.286 5.082 0.417 0.6483 1.0371 0.7005 4633TIP3 OH270472 10.733 9.904 3.160 -0.4654 -0.1707 -0.1074 4633TIP3 H170473 10.752 9.840 3.092 -1.5430 -0.8793 0.2229 4633TIP3 H270474 10.755 9.988 3.121 1.9592 -0.7897 -0.1945 4634TIP3 OH270475 9.251 11.848 11.908 -0.8130 0.4379 -0.6770 4634TIP3 H170476 9.314 11.901 11.955 -1.3518 0.6510 -0.1867 4634TIP3 H270477 9.267 11.758 11.938 -0.6722 0.4780 -0.6346 4635TIP3 OH270478 8.772 0.492 10.357 -0.2310 -0.4985 -0.0318 4635TIP3 H170479 8.865 0.479 10.376 -0.0190 -1.2837 -1.4651 4635TIP3 H270480 8.733 0.405 10.368 -0.0320 -1.1374 -3.1708 4636TIP3 OH270481 7.026 4.987 2.504 0.1751 0.0433 0.1489 4636TIP3 H170482 6.958 5.002 2.569 -1.4278 1.4621 -1.7608 4636TIP3 H270483 7.002 4.904 2.463 0.4240 -0.1664 0.4174 4637TIP3 OH270484 9.407 9.783 1.253 -1.0099 0.7163 -0.2830 4637TIP3 H170485 9.477 9.737 1.208 -0.9382 -0.6054 1.1168 4637TIP3 H270486 9.331 9.772 1.196 -0.6460 0.0931 -0.6572 4638TIP3 OH270487 10.935 3.410 3.746 -0.3961 -0.0223 -0.1256 4638TIP3 H170488 10.850 3.441 3.714 -0.3207 -1.2304 -1.5745 4638TIP3 H270489 10.999 3.459 3.695 -0.2757 -2.2758 -2.3386 4639TIP3 OH270490 9.476 7.338 12.806 0.4467 0.2421 0.1163 4639TIP3 H170491 9.546 7.372 12.863 0.9045 0.7804 -0.7546 4639TIP3 H270492 9.514 7.260 12.766 0.1220 -0.1377 0.5459 4640TIP3 OH270493 1.578 10.325 3.592 -0.1766 -0.4623 -0.2138 4640TIP3 H170494 1.544 10.251 3.542 1.8552 -0.8504 -1.1019 4640TIP3 H270495 1.581 10.397 3.529 -2.4007 0.5415 0.7108 4641TIP3 OH270496 5.334 8.015 0.831 -0.3016 -0.3541 -0.0423 4641TIP3 H170497 5.416 7.969 0.848 0.2706 0.4517 -0.5733 4641TIP3 H270498 5.334 8.029 0.736 -0.1926 1.2496 0.1826 4642TIP3 OH270499 6.553 8.635 12.219 -0.0627 -0.2114 -0.1442 4642TIP3 H170500 6.645 8.660 12.208 -0.3725 2.0167 1.4843 4642TIP3 H270501 6.554 8.572 12.291 0.0450 1.6819 1.5917 4643TIP3 OH270502 1.859 9.966 0.237 -0.2866 -0.5875 0.5313 4643TIP3 H170503 1.799 9.992 0.167 -1.1569 1.0514 1.7818 4643TIP3 H270504 1.803 9.919 0.299 0.3954 -1.7107 0.3050 4644TIP3 OH270505 11.677 3.336 3.910 0.2838 0.0902 0.5689 4644TIP3 H170506 11.768 3.317 3.885 0.2890 -0.2760 0.8605 4644TIP3 H270507 11.655 3.268 3.974 0.3559 1.1562 1.7685 4645TIP3 OH270508 10.621 4.898 11.445 0.0584 0.7919 0.2695 4645TIP3 H170509 10.690 4.964 11.445 -0.1277 1.1860 -3.3769 4645TIP3 H270510 10.540 4.948 11.457 0.0541 1.0616 -0.7674 4646TIP3 OH270511 5.167 7.067 2.977 0.5852 0.1493 0.2524 4646TIP3 H170512 5.112 7.010 2.924 0.0483 0.8589 0.0272 4646TIP3 H270513 5.148 7.041 3.068 -2.3618 2.2158 0.4067 4647TIP3 OH270514 8.150 7.101 3.264 0.2564 0.7376 0.5001 4647TIP3 H170515 8.230 7.143 3.296 1.5192 0.4472 -2.0912 4647TIP3 H270516 8.136 7.028 3.325 2.6065 0.1317 0.3901 4648TIP3 OH270517 10.301 9.101 10.032 -0.2137 0.3958 -0.1271 4648TIP3 H170518 10.229 9.049 10.067 -0.0256 0.6101 0.5903 4648TIP3 H270519 10.288 9.188 10.068 1.1354 0.1239 1.0972 4649TIP3 OH270520 0.588 10.391 4.613 0.3609 0.5315 0.5369 4649TIP3 H170521 0.617 10.451 4.545 2.5204 -0.4604 0.4760 4649TIP3 H270522 0.579 10.307 4.568 2.3876 -0.2725 1.4897 4650TIP3 OH270523 7.178 11.206 0.855 0.3918 0.3099 0.1089 4650TIP3 H170524 7.167 11.157 0.773 1.8909 0.7233 -0.3893 4650TIP3 H270525 7.227 11.284 0.828 -0.0836 1.0037 1.2301 4651TIP3 OH270526 10.813 4.666 9.500 -0.3078 -0.1301 0.0607 4651TIP3 H170527 10.765 4.584 9.508 -0.6101 0.0031 -0.4147 4651TIP3 H270528 10.905 4.640 9.502 -0.3900 -0.3966 0.8348 4652TIP3 OH270529 2.067 10.887 11.006 0.3824 -0.4007 0.2462 4652TIP3 H170530 2.154 10.914 10.978 -0.3418 0.1364 -1.6249 4652TIP3 H270531 2.024 10.968 11.034 -0.1773 -0.3357 -0.7673 4653TIP3 OH270532 10.913 11.484 11.361 0.0168 -0.5466 0.4100 4653TIP3 H170533 10.845 11.551 11.358 -0.0068 -0.5839 -0.2074 4653TIP3 H270534 10.865 11.402 11.349 0.1255 -0.6099 0.4110 4654TIP3 OH270535 6.017 7.350 1.523 0.5244 0.0347 0.5780 4654TIP3 H170536 5.963 7.424 1.495 -2.2956 -1.4008 1.7898 4654TIP3 H270537 6.103 7.388 1.539 -0.0746 2.5152 -1.3886 4655TIP3 OH270538 9.989 4.138 11.630 -0.0988 0.1061 0.3135 4655TIP3 H170539 9.946 4.189 11.698 -0.5241 -0.9724 0.8777 4655TIP3 H270540 9.931 4.063 11.616 1.0809 -0.8472 0.3679 4656TIP3 OH270541 11.907 2.601 11.893 0.1371 0.4000 -0.0520 4656TIP3 H170542 11.928 2.515 11.927 -0.7046 0.7745 1.5402 4656TIP3 H270543 11.838 2.585 11.829 0.9536 -0.2248 -0.7904 4657TIP3 OH270544 5.306 8.619 9.082 0.0978 0.1427 -0.1327 4657TIP3 H170545 5.219 8.649 9.056 -0.2404 0.6012 1.4170 4657TIP3 H270546 5.348 8.698 9.116 1.9520 0.4378 -2.7973 4658TIP3 OH270547 11.674 8.563 3.277 0.0776 -0.6711 -0.4899 4658TIP3 H170548 11.768 8.552 3.263 -0.0143 -0.7329 -1.0739 4658TIP3 H270549 11.634 8.489 3.232 -0.2234 -0.9482 0.2227 4659TIP3 OH270550 7.628 11.843 9.304 0.0606 0.6337 0.0466 4659TIP3 H170551 7.617 11.806 9.217 0.8292 1.3010 -0.3552 4659TIP3 H270552 7.548 11.821 9.350 -0.8075 1.1616 -1.1589 4660TIP3 OH270553 0.604 3.530 0.059 0.4047 0.3872 0.3921 4660TIP3 H170554 0.545 3.495 0.126 -0.0681 0.9340 0.2747 4660TIP3 H270555 0.547 3.546 -0.017 0.6809 1.0387 0.3176 4661TIP3 OH270556 9.201 0.906 2.313 0.0805 0.3954 0.3122 4661TIP3 H170557 9.125 0.880 2.261 0.7146 0.7477 -0.8221 4661TIP3 H270558 9.276 0.866 2.268 0.7780 1.8070 0.1697 4662TIP3 OH270559 3.517 3.751 0.390 -0.2948 -0.2231 -0.4047 4662TIP3 H170560 3.494 3.844 0.386 -1.1195 -0.4089 -0.2554 4662TIP3 H270561 3.558 3.740 0.476 -0.0640 0.0333 -0.4823 4663TIP3 OH270562 8.885 8.010 11.765 0.1459 -0.0907 -0.4705 4663TIP3 H170563 8.860 7.918 11.760 2.8051 -0.9039 -0.0904 4663TIP3 H270564 8.914 8.022 11.855 0.5907 0.9119 -0.7362 4664TIP3 OH270565 1.115 4.060 8.550 0.4734 -0.1969 0.0842 4664TIP3 H170566 1.126 4.023 8.637 -1.0152 0.2619 0.5025 4664TIP3 H270567 1.179 4.131 8.545 2.5358 -1.9994 -0.2931 4665TIP3 OH270568 3.506 9.615 12.275 0.0692 0.0268 -0.3884 4665TIP3 H170569 3.424 9.636 12.320 0.0082 -0.5152 -0.2481 4665TIP3 H270570 3.567 9.683 12.303 -1.4430 3.0960 -3.7366 4666TIP3 OH270571 5.944 9.373 12.128 -0.1141 -0.1563 -0.4995 4666TIP3 H170572 5.956 9.363 12.033 -0.9542 1.6787 -0.8456 4666TIP3 H270573 5.996 9.303 12.166 1.7452 0.1781 -2.2552 4667TIP3 OH270574 4.047 3.214 8.242 0.1211 -0.3401 0.3345 4667TIP3 H170575 4.042 3.129 8.200 1.5505 -0.5289 0.4735 4667TIP3 H270576 3.972 3.217 8.301 -1.9229 -0.0989 -2.0882 4668TIP3 OH270577 8.653 2.942 10.290 -0.0850 0.2514 -0.4568 4668TIP3 H170578 8.738 2.906 10.312 -0.0976 -0.5888 -1.6983 4668TIP3 H270579 8.591 2.894 10.345 -0.1664 -2.1328 -2.4582 4669TIP3 OH270580 10.126 9.050 11.763 0.4364 -0.0031 -0.0890 4669TIP3 H170581 10.112 9.109 11.837 0.2949 1.3450 -1.1586 4669TIP3 H270582 10.149 8.966 11.803 0.4493 0.7202 1.4730 4670TIP3 OH270583 7.093 8.826 10.279 -0.5625 -0.2906 -0.4420 4670TIP3 H170584 7.069 8.733 10.276 0.1058 -0.5790 1.7083 4670TIP3 H270585 7.015 8.872 10.248 -0.4826 -1.5626 -2.7693 4671TIP3 OH270586 0.478 1.233 0.692 0.0006 -0.0961 0.2866 4671TIP3 H170587 0.418 1.206 0.762 -0.5750 4.1739 1.7449 4671TIP3 H270588 0.420 1.260 0.621 0.4583 -0.8802 -0.3979 4672TIP3 OH270589 1.708 7.380 1.064 -0.2232 0.3584 -0.2950 4672TIP3 H170590 1.777 7.332 1.109 1.4992 0.1792 -2.9016 4672TIP3 H270591 1.728 7.472 1.078 0.0034 0.3082 -0.2938 4673TIP3 OH270592 4.483 10.537 1.348 0.4347 -0.2808 0.3307 4673TIP3 H170593 4.464 10.631 1.351 2.5146 0.2637 -1.3870 4673TIP3 H270594 4.398 10.495 1.366 -0.7153 1.9021 0.3444 4674TIP3 OH270595 10.754 10.302 3.762 0.3416 0.2807 1.0410 4674TIP3 H170596 10.731 10.314 3.670 -0.7687 -1.7656 1.0075 4674TIP3 H270597 10.819 10.232 3.762 -1.2203 -1.2460 1.9176 4675TIP3 OH270598 1.053 5.581 8.536 0.0395 0.2054 0.3858 4675TIP3 H170599 1.054 5.489 8.510 1.7667 0.4532 -0.6081 4675TIP3 H270600 1.090 5.581 8.624 0.9006 -0.0047 0.0416 4676TIP3 OH270601 6.125 0.644 9.781 0.7967 0.1445 0.3191 4676TIP3 H170602 6.209 0.628 9.737 1.2276 0.6774 0.9304 4676TIP3 H270603 6.139 0.724 9.831 -0.2504 0.5500 -0.0006 4677TIP3 OH270604 3.913 4.349 1.032 -0.2677 -0.0540 -0.2021 4677TIP3 H170605 3.848 4.371 1.099 -0.0355 1.1831 -0.3690 4677TIP3 H270606 3.997 4.376 1.069 0.2753 -2.2051 0.2673 4678TIP3 OH270607 1.628 1.522 11.062 -0.1863 -0.0293 0.4728 4678TIP3 H170608 1.657 1.460 11.128 -1.4942 -0.6461 0.4941 4678TIP3 H270609 1.594 1.468 10.991 0.3106 0.6432 -0.2963 4679TIP3 OH270610 4.084 0.494 9.260 0.0151 0.7401 -0.3569 4679TIP3 H170611 4.079 0.429 9.330 -1.0093 1.7688 0.5486 4679TIP3 H270612 4.144 0.561 9.293 0.6523 0.5491 -1.0735 4680TIP3 OH270613 3.820 4.396 3.734 0.7975 0.2985 -0.4097 4680TIP3 H170614 3.867 4.477 3.754 1.0046 0.0107 0.2960 4680TIP3 H270615 3.889 4.329 3.730 0.7006 0.2416 -1.5614 4681TIP3 OH270616 7.341 11.599 10.287 -0.0872 0.3757 -0.0273 4681TIP3 H170617 7.394 11.618 10.365 -1.3608 -1.5114 1.3892 4681TIP3 H270618 7.401 11.551 10.229 0.4933 0.5925 0.3806 4682TIP3 OH270619 5.398 7.874 10.372 -0.1488 0.5155 0.3539 4682TIP3 H170620 5.379 7.951 10.424 0.8667 0.2831 1.1046 4682TIP3 H270621 5.459 7.904 10.305 0.7888 0.2393 1.0692 4683TIP3 OH270622 3.210 8.707 1.015 0.3288 0.3676 0.2228 4683TIP3 H170623 3.251 8.794 1.011 -2.1905 1.5791 -1.3889 4683TIP3 H270624 3.169 8.704 1.101 1.3985 0.2598 0.7465 4684TIP3 OH270625 10.515 2.711 3.311 0.0201 0.1342 0.0214 4684TIP3 H170626 10.552 2.754 3.388 -1.9770 0.6683 0.7348 4684TIP3 H270627 10.513 2.780 3.245 -0.5044 0.3391 0.2520 4685TIP3 OH270628 0.211 7.972 11.652 -0.2311 -0.1111 -0.4818 4685TIP3 H170629 0.225 8.054 11.700 -1.5956 -0.2524 0.2244 4685TIP3 H270630 0.209 7.905 11.720 -1.9344 -0.3517 -0.7183 4686TIP3 OH270631 8.653 3.776 10.876 -0.1514 -0.0729 0.4408 4686TIP3 H170632 8.583 3.841 10.875 2.4351 2.9685 -1.2562 4686TIP3 H270633 8.665 3.755 10.968 -1.9539 0.8087 0.9213 4687TIP3 OH270634 10.501 2.149 10.208 0.1183 -0.2032 -0.4044 4687TIP3 H170635 10.496 2.105 10.123 1.3511 0.0050 -0.5873 4687TIP3 H270636 10.409 2.165 10.231 -0.2422 -0.5118 -1.5533 4688TIP3 OH270637 5.032 8.477 10.439 0.2133 0.3835 0.5238 4688TIP3 H170638 4.999 8.388 10.450 -2.0288 0.4612 -3.6254 4688TIP3 H270639 4.969 8.532 10.487 0.0484 -0.0709 0.8353 4689TIP3 OH270640 0.931 6.651 10.445 -0.1674 0.4566 -0.4161 4689TIP3 H170641 0.991 6.660 10.371 1.0206 3.1190 0.7494 4689TIP3 H270642 0.857 6.708 10.423 -1.0390 -0.7187 -0.6308 4690TIP3 OH270643 7.448 0.277 4.423 -0.3891 -0.5090 0.1416 4690TIP3 H170644 7.389 0.273 4.497 -2.0974 -1.3799 -1.1958 4690TIP3 H270645 7.473 0.186 4.407 0.6058 -0.2447 0.1248 4691TIP3 OH270646 10.429 6.143 1.369 -0.4451 0.0818 0.0482 4691TIP3 H170647 10.412 6.053 1.398 2.9404 -0.1736 1.7765 4691TIP3 H270648 10.427 6.195 1.449 -0.7525 1.2798 -0.7075 4692TIP3 OH270649 7.352 3.035 8.557 0.2509 -0.0254 0.8495 4692TIP3 H170650 7.262 3.061 8.574 -0.3657 -1.5851 0.1400 4692TIP3 H270651 7.395 3.115 8.527 -1.2189 0.4944 0.0158 4693TIP3 OH270652 3.721 6.462 12.485 0.0388 -0.0732 0.2751 4693TIP3 H170653 3.657 6.392 12.494 -0.7224 0.8395 2.8193 4693TIP3 H270654 3.796 6.433 12.538 -0.2970 0.9785 1.3823 4694TIP3 OH270655 4.109 8.464 9.756 -0.1774 -0.5260 -0.0232 4694TIP3 H170656 4.042 8.520 9.795 0.0528 0.3942 -0.9163 4694TIP3 H270657 4.186 8.519 9.751 0.4470 -1.3440 0.2877 4695TIP3 OH270658 11.305 9.294 2.744 0.2624 -0.2327 0.0085 4695TIP3 H170659 11.243 9.363 2.770 0.5261 -0.4519 1.3104 4695TIP3 H270660 11.388 9.340 2.732 0.4765 -0.3118 1.0355 4696TIP3 OH270661 4.122 3.686 12.828 -0.2369 -0.1597 -0.2862 4696TIP3 H170662 4.164 3.600 12.836 -0.8980 -0.4383 0.3072 4696TIP3 H270663 4.182 3.737 12.772 0.1978 -0.9767 -0.5839 4697TIP3 OH270664 10.491 3.165 1.227 0.2307 -0.4111 -0.4013 4697TIP3 H170665 10.534 3.221 1.292 -0.1453 -0.8239 0.2201 4697TIP3 H270666 10.561 3.138 1.169 0.4526 0.5348 -0.5938 4698TIP3 OH270667 7.046 6.326 1.672 -0.1804 0.5837 0.0203 4698TIP3 H170668 7.114 6.392 1.682 -0.3401 0.6136 0.9419 4698TIP3 H270669 6.982 6.345 1.741 -0.9493 0.3408 -0.6031 4699TIP3 OH270670 5.194 9.236 9.232 -0.2090 0.2674 0.0456 4699TIP3 H170671 5.196 9.142 9.251 -2.1946 -0.1360 -1.3865 4699TIP3 H270672 5.156 9.276 9.311 -0.2189 -0.2596 0.3075 4700TIP3 OH270673 8.402 6.382 12.501 -0.1171 0.3378 0.1607 4700TIP3 H170674 8.458 6.339 12.566 0.1878 -0.2764 -0.4936 4700TIP3 H270675 8.336 6.428 12.553 -0.0998 -0.4459 0.9024 4701TIP3 OH270676 5.136 1.445 10.065 0.2938 0.0027 0.1080 4701TIP3 H170677 5.124 1.532 10.103 2.7986 0.5248 -0.1507 4701TIP3 H270678 5.125 1.384 10.138 -0.8368 0.5379 0.4108 4702TIP3 OH270679 9.916 8.731 3.222 -0.1755 -0.5146 -0.0664 4702TIP3 H170680 9.970 8.781 3.161 -0.8485 2.0956 1.3254 4702TIP3 H270681 9.827 8.761 3.207 -0.1630 1.8384 3.4228 4703TIP3 OH270682 5.101 9.757 12.224 0.1020 0.0923 -0.9555 4703TIP3 H170683 5.193 9.779 12.215 -0.0528 0.3667 -1.9956 4703TIP3 H270684 5.094 9.717 12.311 0.8464 1.8278 -0.0529 4704TIP3 OH270685 0.119 8.426 9.439 0.4847 0.1366 -0.7016 4704TIP3 H170686 0.176 8.351 9.422 1.7354 1.4816 -2.8362 4704TIP3 H270687 0.072 8.440 9.357 -0.2095 1.3146 -0.1379 4705TIP3 OH270688 6.244 4.738 9.710 -0.1382 -0.2171 0.5486 4705TIP3 H170689 6.277 4.760 9.797 -0.7147 -0.4219 0.8262 4705TIP3 H270690 6.279 4.651 9.692 0.8524 0.2579 0.1189 4706TIP3 OH270691 1.870 2.283 8.719 -0.0297 -0.4024 -0.1586 4706TIP3 H170692 1.872 2.354 8.655 -1.6460 -0.6921 -0.5735 4706TIP3 H270693 1.891 2.326 8.802 2.9089 -0.1708 -0.9336 4707TIP3 OH270694 4.575 2.392 4.150 0.1705 0.0620 -0.4479 4707TIP3 H170695 4.661 2.398 4.109 1.0882 0.6677 1.4560 4707TIP3 H270696 4.589 2.332 4.224 -0.7345 1.0852 0.5805 4708TIP3 OH270697 9.169 9.146 12.382 -0.3386 -0.2555 -0.1265 4708TIP3 H170698 9.113 9.121 12.456 1.3790 -0.8320 1.0537 4708TIP3 H270699 9.168 9.241 12.382 -3.2252 -0.1654 -1.7130 4709TIP3 OH270700 5.016 5.507 10.379 -0.5304 -0.0630 0.0932 4709TIP3 H170701 5.007 5.571 10.308 -2.6616 -0.5151 -0.1152 4709TIP3 H270702 5.109 5.509 10.402 -0.3915 2.5417 -0.4142 4710TIP3 OH270703 10.614 3.429 3.886 0.0908 -0.5056 -0.2197 4710TIP3 H170704 10.538 3.478 3.917 0.1372 -1.3428 1.3246 4710TIP3 H270705 10.687 3.463 3.937 0.5594 -0.4891 -0.8919 4711TIP3 OH270706 2.189 2.568 3.150 -0.1336 -0.5492 -0.5323 4711TIP3 H170707 2.154 2.644 3.195 -1.7670 -0.4958 -1.7858 4711TIP3 H270708 2.234 2.518 3.218 0.3955 1.1819 0.4339 4712TIP3 OH270709 2.409 8.736 1.547 -0.3265 0.1539 0.2196 4712TIP3 H170710 2.352 8.724 1.472 -0.5509 2.6852 -0.0964 4712TIP3 H270711 2.363 8.693 1.619 -0.7441 -1.1354 -0.7777 4713TIP3 OH270712 9.750 2.599 9.981 -0.9706 0.1039 -0.2442 4713TIP3 H170713 9.658 2.626 9.985 -1.0177 -0.1141 2.5513 4713TIP3 H270714 9.794 2.657 10.044 0.9627 0.5963 -1.9486 4714TIP3 OH270715 3.118 0.996 10.811 0.7132 0.0189 -0.2706 4714TIP3 H170716 3.041 1.042 10.778 -1.1454 -2.3081 0.5170 4714TIP3 H270717 3.131 0.924 10.750 1.0599 -0.7160 0.6544 4715TIP3 OH270718 7.618 10.053 12.347 0.2133 0.0090 -0.9055 4715TIP3 H170719 7.606 10.135 12.396 -0.8821 0.4428 -1.8720 4715TIP3 H270720 7.533 10.009 12.351 0.4176 -0.4602 -1.5074 4716TIP3 OH270721 3.097 6.890 0.169 0.1141 -0.5844 -0.5767 4716TIP3 H170722 3.052 6.955 0.224 -0.1285 -0.8340 -0.4748 4716TIP3 H270723 3.056 6.900 0.083 0.0617 -0.6174 -0.5557 4717TIP3 OH270724 10.498 11.582 11.458 0.2860 0.2614 0.0420 4717TIP3 H170725 10.568 11.647 11.454 -0.3241 0.8931 -1.2663 4717TIP3 H270726 10.540 11.500 11.433 0.5535 0.6698 -0.9286 4718TIP3 OH270727 1.875 4.626 12.434 0.3879 -0.0162 0.2979 4718TIP3 H170728 1.894 4.536 12.458 0.7575 0.0975 0.4370 4718TIP3 H270729 1.959 4.671 12.439 0.4182 0.0898 -0.8504 4719TIP3 OH270730 5.956 2.961 9.755 -0.3601 -0.4220 -0.1238 4719TIP3 H170731 6.022 2.904 9.716 1.5722 1.2732 0.4702 4719TIP3 H270732 6.006 3.015 9.817 -2.2139 1.3777 -0.1257 4720TIP3 OH270733 6.996 10.857 10.794 0.3595 -0.4907 -0.1715 4720TIP3 H170734 6.993 10.840 10.888 -0.3238 1.2384 0.1620 4720TIP3 H270735 6.909 10.893 10.774 0.6470 -0.4410 -1.3869 4721TIP3 OH270736 4.990 4.292 3.921 0.8852 -0.3340 -0.2397 4721TIP3 H170737 4.924 4.292 3.851 -1.0194 -1.4833 1.4469 4721TIP3 H270738 5.025 4.381 3.921 -1.1276 0.5149 -0.8066 4722TIP3 OH270739 2.741 7.380 8.762 0.0030 -0.3843 0.2638 4722TIP3 H170740 2.720 7.291 8.735 0.0316 -0.4831 0.5622 4722TIP3 H270741 2.772 7.371 8.852 2.1478 -0.3648 -0.4216 4723TIP3 OH270742 1.592 9.522 11.997 0.2130 -0.2414 0.1679 4723TIP3 H170743 1.659 9.568 12.048 0.3134 -0.8241 0.5638 4723TIP3 H270744 1.640 9.480 11.926 0.0008 1.0720 -0.7874 4724TIP3 OH270745 8.283 1.549 8.598 0.1803 0.2828 0.9796 4724TIP3 H170746 8.352 1.582 8.540 0.3039 1.9804 2.0097 4724TIP3 H270747 8.204 1.552 8.544 0.3246 1.6566 0.7855 4725TIP3 OH270748 8.382 11.313 0.113 -0.1538 -0.3804 -0.0047 4725TIP3 H170749 8.414 11.232 0.075 0.1360 0.1405 -0.9136 4725TIP3 H270750 8.385 11.376 0.041 0.0464 0.5477 0.7878 4726TIP3 OH270751 10.069 1.513 1.231 -0.1921 -0.1858 0.8667 4726TIP3 H170752 10.132 1.476 1.169 -0.2565 -0.2770 0.8542 4726TIP3 H270753 10.100 1.484 1.317 -0.2667 -0.3076 0.8537 4727TIP3 OH270754 10.359 6.377 2.987 -0.4200 0.4355 0.0766 4727TIP3 H170755 10.286 6.439 2.989 -0.7604 0.0352 1.0250 4727TIP3 H270756 10.360 6.340 3.075 0.4046 -0.1819 -0.1839 4728TIP3 OH270757 7.004 7.100 10.877 -0.1850 -0.3067 -0.0400 4728TIP3 H170758 7.084 7.149 10.896 0.3581 -1.7868 1.7309 4728TIP3 H270759 7.028 7.008 10.887 -2.1627 -0.7950 0.8028 4729TIP3 OH270760 8.423 4.896 10.018 0.1478 -0.1451 -0.0080 4729TIP3 H170761 8.383 4.826 9.965 0.5946 -0.7890 0.4828 4729TIP3 H270762 8.516 4.872 10.021 0.3711 0.6929 -0.1552 4730TIP3 OH270763 6.207 7.173 0.828 -0.3351 -0.3482 -0.0559 4730TIP3 H170764 6.199 7.269 0.833 0.9433 -0.1872 -0.7381 4730TIP3 H270765 6.127 7.145 0.784 -1.8069 0.1584 2.1473 4731TIP3 OH270766 8.683 5.473 0.988 -0.3790 -0.5738 -0.0081 4731TIP3 H170767 8.652 5.555 1.024 0.6767 -0.8972 1.7635 4731TIP3 H270768 8.770 5.493 0.954 -0.1633 -0.9152 0.3268 4732TIP3 OH270769 2.299 5.128 3.394 -0.2876 -0.3052 -0.7428 4732TIP3 H170770 2.245 5.196 3.355 0.6268 0.0541 -1.4094 4732TIP3 H270771 2.287 5.052 3.337 -0.4415 -0.3629 -0.6333 4733TIP3 OH270772 2.633 1.823 1.295 -0.1619 -0.1426 0.0418 4733TIP3 H170773 2.721 1.843 1.328 -0.2900 -1.5653 1.3373 4733TIP3 H270774 2.644 1.822 1.200 0.8945 1.0815 0.1152 4734TIP3 OH270775 8.030 3.532 12.763 -0.5993 -0.3771 0.2852 4734TIP3 H170776 8.125 3.530 12.770 -0.4444 -0.0387 -1.3828 4734TIP3 H270777 8.009 3.624 12.743 -1.0987 -0.8051 -1.2676 4735TIP3 OH270778 4.427 9.375 10.431 0.1263 -0.4385 0.0528 4735TIP3 H170779 4.401 9.388 10.522 0.6875 1.0129 0.0284 4735TIP3 H270780 4.381 9.442 10.382 1.4526 0.1699 -0.4166 4736TIP3 OH270781 10.648 2.551 11.136 -0.0555 -0.7882 0.3145 4736TIP3 H170782 10.583 2.495 11.093 -1.1272 -0.4627 1.4545 4736TIP3 H270783 10.598 2.627 11.166 1.0581 -0.0455 0.3110 4737TIP3 OH270784 0.758 7.686 1.565 -0.1040 0.1767 0.0835 4737TIP3 H170785 0.823 7.743 1.524 0.7856 -1.1222 -0.3763 4737TIP3 H270786 0.716 7.741 1.632 0.5705 1.4116 -0.4773 4738TIP3 OH270787 5.327 6.734 1.009 0.0620 -0.0593 -0.4477 4738TIP3 H170788 5.233 6.722 1.022 0.0384 -1.9111 -1.8905 4738TIP3 H270789 5.351 6.804 1.070 -2.3684 0.9938 -0.5790 4739TIP3 OH270790 3.194 1.887 2.272 -0.0731 0.2185 0.0016 4739TIP3 H170791 3.117 1.864 2.219 0.2003 0.7598 -0.6577 4739TIP3 H270792 3.205 1.981 2.257 -1.1181 0.8298 2.5403 4740TIP3 OH270793 3.298 6.497 11.365 -0.1747 0.4337 0.5430 4740TIP3 H170794 3.255 6.552 11.300 2.1053 2.5756 0.7009 4740TIP3 H270795 3.279 6.538 11.449 0.7790 0.4673 0.7539 4741TIP3 OH270796 0.970 2.667 8.375 -0.1255 -0.0550 -0.1098 4741TIP3 H170797 0.949 2.738 8.314 -0.5840 -0.6132 -0.6053 4741TIP3 H270798 1.034 2.613 8.328 -2.2361 -1.8185 -1.0889 4742TIP3 OH270799 0.821 9.246 2.476 0.5176 0.0529 0.8955 4742TIP3 H170800 0.830 9.331 2.433 0.9799 0.0836 1.0490 4742TIP3 H270801 0.854 9.261 2.565 0.3705 -0.2267 0.9981 4743TIP3 OH270802 10.491 5.812 1.030 0.2612 0.7788 0.3552 4743TIP3 H170803 10.451 5.749 0.969 -2.6235 0.9962 1.8431 4743TIP3 H270804 10.538 5.757 1.093 1.8942 0.4714 -1.0559 4744TIP3 OH270805 2.863 10.222 2.917 -0.0829 -0.5136 -0.2346 4744TIP3 H170806 2.920 10.145 2.927 -0.5475 -1.1194 -1.9706 4744TIP3 H270807 2.872 10.247 2.825 -1.3344 0.4039 -0.1330 4745TIP3 OH270808 1.054 1.560 3.488 -0.8414 -0.1617 0.4376 4745TIP3 H170809 1.129 1.584 3.434 0.0429 -2.1925 0.6765 4745TIP3 H270810 1.041 1.635 3.547 0.9196 0.2788 0.3057 4746TIP3 OH270811 1.305 2.115 10.556 0.0881 0.2303 0.1112 4746TIP3 H170812 1.300 2.203 10.518 1.0610 0.0527 -0.4692 4746TIP3 H270813 1.214 2.086 10.560 -0.4150 1.8267 1.7116 4747TIP3 OH270814 1.849 0.285 1.933 0.0932 -0.6452 0.0229 4747TIP3 H170815 1.833 0.270 2.027 -1.0130 -1.6606 -0.3035 4747TIP3 H270816 1.837 0.199 1.893 0.3749 -0.1839 -1.0839 4748TIP3 OH270817 5.887 2.130 0.287 -0.3937 -0.6070 0.4333 4748TIP3 H170818 5.969 2.163 0.250 -0.9915 0.9401 0.3895 4748TIP3 H270819 5.870 2.190 0.361 -1.6391 -0.7110 0.2398 4749TIP3 OH270820 6.400 8.502 9.143 -0.3471 0.3433 -0.5529 4749TIP3 H170821 6.388 8.497 9.238 -2.7944 -0.4643 -0.8308 4749TIP3 H270822 6.369 8.589 9.119 -1.3464 -0.0615 -0.7741 4750TIP3 OH270823 11.697 2.544 0.910 -0.3770 0.4210 -0.6210 4750TIP3 H170824 11.708 2.450 0.892 -1.7986 0.1546 -0.1978 4750TIP3 H270825 11.672 2.582 0.825 -0.4717 0.3054 -0.6451 4751TIP3 OH270826 6.684 8.510 2.700 0.3263 0.5202 -0.8350 4751TIP3 H170827 6.601 8.526 2.747 0.3045 -1.4613 -0.1288 4751TIP3 H270828 6.726 8.439 2.749 2.2979 1.2271 -1.4067 4752TIP3 OH270829 4.905 7.743 1.293 -0.0414 0.0206 0.0379 4752TIP3 H170830 4.966 7.811 1.264 1.1482 -0.8314 0.4459 4752TIP3 H270831 4.958 7.686 1.348 -1.1482 -0.9289 0.1531 4753TIP3 OH270832 6.937 8.875 12.346 -0.0902 -0.2167 -0.0126 4753TIP3 H170833 6.977 8.953 12.385 -2.2663 0.3829 1.2051 4753TIP3 H270834 6.944 8.890 12.252 3.2552 -0.6239 0.0323 4754TIP3 OH270835 3.980 6.552 1.345 -0.6723 0.3935 0.1759 4754TIP3 H170836 3.995 6.466 1.305 0.7216 -0.0408 1.5526 4754TIP3 H270837 3.918 6.595 1.285 1.3246 -0.1643 -2.4982 4755TIP3 OH270838 7.170 4.998 3.684 0.1893 -0.5252 -0.7296 4755TIP3 H170839 7.224 5.040 3.752 0.2539 0.5902 -1.4325 4755TIP3 H270840 7.187 4.905 3.694 -2.1717 -0.7641 2.8297 4756TIP3 OH270841 0.099 2.678 1.073 -0.2281 -0.3735 0.3658 4756TIP3 H170842 0.008 2.707 1.071 0.4883 2.2848 1.5231 4756TIP3 H270843 0.141 2.736 1.137 2.5315 -0.6899 -1.0025 4757TIP3 OH270844 6.543 7.491 1.881 -0.5846 0.3380 0.0309 4757TIP3 H170845 6.463 7.476 1.932 -0.6202 2.1106 0.5774 4757TIP3 H270846 6.583 7.567 1.923 1.9994 -1.1701 0.4788 4758TIP3 OH270847 8.246 0.588 4.281 -0.2768 0.4618 -0.0253 4758TIP3 H170848 8.304 0.541 4.340 -0.2235 -2.3643 -2.1345 4758TIP3 H270849 8.159 0.580 4.321 0.0843 0.7906 0.8648 4759TIP3 OH270850 8.213 7.931 9.785 -0.0145 -0.5437 0.7342 4759TIP3 H170851 8.215 8.024 9.763 0.9849 -1.1334 -2.0227 4759TIP3 H270852 8.275 7.922 9.857 0.1835 0.8645 0.7726 4760TIP3 OH270853 7.650 7.382 12.253 -0.2665 0.5911 -0.1440 4760TIP3 H170854 7.689 7.413 12.335 -0.4251 1.1621 -0.2816 4760TIP3 H270855 7.638 7.461 12.201 -1.7075 0.4465 -0.0743 4761TIP3 OH270856 7.761 11.315 0.487 -0.0075 -0.0101 -0.0877 4761TIP3 H170857 7.728 11.259 0.558 -1.9593 0.5344 -0.5208 4761TIP3 H270858 7.775 11.400 0.528 0.3768 -0.0940 -0.0348 4762TIP3 OH270859 6.694 2.225 4.430 0.2501 0.0719 0.5110 4762TIP3 H170860 6.634 2.171 4.481 -0.0671 0.9975 1.1596 4762TIP3 H270861 6.679 2.199 4.339 0.3288 -1.1189 0.8334 4763TIP3 OH270862 2.508 1.148 1.782 0.9836 0.3577 0.5989 4763TIP3 H170863 2.502 1.072 1.840 -0.0370 0.0153 0.0765 4763TIP3 H270864 2.419 1.184 1.780 0.8292 -0.0151 -1.2020 4764TIP3 OH270865 11.432 4.775 11.163 0.4591 -0.2497 -0.4234 4764TIP3 H170866 11.442 4.698 11.107 0.3440 -0.5846 0.0035 4764TIP3 H270867 11.338 4.784 11.176 0.4785 -0.1131 -0.3727 4765TIP3 OH270868 3.452 8.869 4.861 -0.6400 -0.0374 0.6813 4765TIP3 H170869 3.442 8.961 4.838 -0.7366 0.0727 1.1505 4765TIP3 H270870 3.363 8.839 4.877 -0.6904 -0.4268 -0.2490 4766TIP3 OH270871 9.725 9.494 1.635 0.0315 -0.0670 0.0013 4766TIP3 H170872 9.672 9.574 1.640 -0.6331 -0.5644 1.2631 4766TIP3 H270873 9.815 9.524 1.646 -0.1908 0.5364 0.2013 4767TIP3 OH270874 3.071 0.433 4.089 0.5793 -0.4544 0.0305 4767TIP3 H170875 3.109 0.351 4.060 0.2651 -1.3629 2.0208 4767TIP3 H270876 3.025 0.411 4.170 -0.2214 1.5225 0.1789 4768TIP3 OH270877 10.481 1.362 8.737 0.4322 0.3214 -0.3387 4768TIP3 H170878 10.572 1.351 8.710 1.1496 2.6988 0.8535 4768TIP3 H270879 10.467 1.294 8.803 2.1262 1.3271 1.1524 4769TIP3 OH270880 5.215 9.984 0.447 0.4796 -0.0909 -0.0791 4769TIP3 H170881 5.150 10.003 0.514 -1.4820 0.8627 -2.1223 4769TIP3 H270882 5.275 9.922 0.489 -1.1857 -0.2802 2.2194 4770TIP3 OH270883 6.233 1.350 8.417 0.1263 0.6577 -0.0266 4770TIP3 H170884 6.284 1.373 8.494 -2.3231 -0.8654 2.2033 4770TIP3 H270885 6.232 1.430 8.364 3.0960 1.3111 0.7120 4771TIP3 OH270886 3.729 8.284 9.931 -0.0117 0.3768 0.1347 4771TIP3 H170887 3.733 8.232 10.011 -1.3919 -1.7233 -1.0874 4771TIP3 H270888 3.757 8.372 9.958 1.8372 -0.8048 2.4041 4772TIP3 OH270889 0.730 11.373 2.336 0.2075 0.8771 0.0433 4772TIP3 H170890 0.675 11.445 2.304 -1.1020 0.0715 0.4061 4772TIP3 H270891 0.684 11.294 2.307 0.1569 0.1505 1.9971 4773TIP3 OH270892 9.443 7.867 11.753 -0.6282 0.3709 0.2444 4773TIP3 H170893 9.360 7.821 11.760 -0.2989 -0.1846 0.5859 4773TIP3 H270894 9.423 7.958 11.774 -1.2278 0.3254 -0.1238 4774TIP3 OH270895 1.023 4.768 3.681 0.4732 -0.5093 0.7990 4774TIP3 H170896 1.080 4.745 3.608 2.8121 -1.0271 2.6530 4774TIP3 H270897 0.971 4.689 3.697 -0.4758 -0.1986 -0.6008 4775TIP3 OH270898 10.935 8.678 2.806 -0.5051 0.0772 0.0307 4775TIP3 H170899 10.970 8.590 2.817 -1.1307 -0.1076 0.6343 4775TIP3 H270900 10.940 8.716 2.894 -1.1942 0.2758 -0.0102 4776TIP3 OH270901 6.026 7.017 0.672 -0.2581 0.4883 0.4498 4776TIP3 H170902 5.994 6.933 0.706 -0.9232 0.4013 -0.3632 4776TIP3 H270903 5.957 7.046 0.612 0.1324 1.4475 0.4588 4777TIP3 OH270904 10.985 0.001 9.175 -0.0802 -0.2108 -0.1175 4777TIP3 H170905 10.935 -0.066 9.222 -1.3709 1.0100 0.2973 4777TIP3 H270906 10.927 0.077 9.171 1.4920 1.0368 -0.2282 4778TIP3 OH270907 2.500 7.422 0.196 0.0251 0.1668 0.5328 4778TIP3 H170908 2.526 7.331 0.213 -1.9785 -0.3933 0.8619 4778TIP3 H270909 2.428 7.438 0.257 -0.3989 1.6195 -0.2964 4779TIP3 OH270910 5.352 2.149 2.330 -0.6592 0.0559 -0.1700 4779TIP3 H170911 5.335 2.060 2.362 -0.7117 -0.4981 -1.6815 4779TIP3 H270912 5.279 2.201 2.365 0.2680 -0.0914 2.1660 4780TIP3 OH270913 7.054 0.251 9.385 -0.3953 0.2462 -0.0795 4780TIP3 H170914 6.996 0.201 9.328 -1.0135 0.8448 0.0059 4780TIP3 H270915 7.039 0.343 9.361 0.4788 0.4215 -0.0161 4781TIP3 OH270916 8.481 7.887 4.973 0.3335 0.5986 0.1825 4781TIP3 H170917 8.405 7.945 4.970 -0.1493 -0.0511 -2.1979 4781TIP3 H270918 8.556 7.946 4.978 -0.2284 1.3383 0.0653 4782TIP3 OH270919 1.865 6.659 3.714 -0.2620 0.1864 0.5171 4782TIP3 H170920 1.897 6.570 3.702 -2.0413 -0.4467 0.2516 4782TIP3 H270921 1.846 6.690 3.626 -2.2725 -0.2142 0.7688 4783TIP3 OH270922 10.073 5.024 2.481 -0.4196 0.1894 -0.0322 4783TIP3 H170923 10.041 4.951 2.429 -1.5151 -0.5579 1.6230 4783TIP3 H270924 10.148 4.989 2.529 0.6108 0.8851 -1.0791 4784TIP3 OH270925 5.068 1.980 3.649 -0.0188 0.2893 -0.0057 4784TIP3 H170926 5.088 1.919 3.578 -0.2574 -0.2617 0.3952 4784TIP3 H270927 5.071 2.067 3.608 2.1219 0.1801 -0.1931 4785TIP3 OH270928 1.062 3.138 12.247 -0.7329 -0.4941 -0.3824 4785TIP3 H170929 1.038 3.162 12.158 0.6174 -1.6733 -1.1171 4785TIP3 H270930 0.999 3.070 12.271 -2.2939 1.1347 0.3345 4786TIP3 OH270931 2.833 8.578 1.799 -0.4492 0.0254 0.1427 4786TIP3 H170932 2.914 8.577 1.850 0.1963 0.0132 -0.8599 4786TIP3 H270933 2.847 8.643 1.731 0.3566 -2.7138 -2.5349 4787TIP3 OH270934 1.127 11.122 2.037 0.5529 -0.3258 0.5722 4787TIP3 H170935 1.098 11.068 1.963 -0.7944 2.0248 -0.7347 4787TIP3 H270936 1.062 11.106 2.105 0.3257 -0.5783 0.3017 4788TIP3 OH270937 2.047 1.156 10.710 -0.6062 0.5089 -0.0897 4788TIP3 H170938 2.022 1.227 10.651 -0.3232 -0.1742 -1.0453 4788TIP3 H270939 1.966 1.129 10.752 -0.5435 2.2417 1.2686 4789TIP3 OH270940 7.928 5.136 11.702 0.4124 0.0360 0.0075 4789TIP3 H170941 7.909 5.050 11.740 -0.6843 0.6000 0.8081 4789TIP3 H270942 7.991 5.118 11.632 0.3764 -1.3840 0.3040 4790TIP3 OH270943 6.613 6.472 9.290 -0.1661 -0.1832 0.8674 4790TIP3 H170944 6.694 6.435 9.255 -0.5043 0.6640 -0.9290 4790TIP3 H270945 6.627 6.473 9.385 0.3519 -3.6125 0.9556 4791TIP3 OH270946 3.679 1.316 3.254 0.5029 -0.0807 0.0452 4791TIP3 H170947 3.706 1.397 3.211 -1.6669 0.2674 -0.8008 4791TIP3 H270948 3.679 1.251 3.183 1.2099 -0.5933 0.4994 4792TIP3 OH270949 0.693 11.628 0.552 0.3103 -0.0369 0.1060 4792TIP3 H170950 0.776 11.598 0.515 -0.2230 -0.7784 -0.5532 4792TIP3 H270951 0.684 11.580 0.634 0.2345 -0.4688 -0.1477 4793TIP3 OH270952 10.648 0.987 9.216 -0.3157 0.3994 0.4294 4793TIP3 H170953 10.590 0.939 9.157 1.4179 -0.9930 -0.2002 4793TIP3 H270954 10.735 0.953 9.198 0.5859 1.6589 2.1232 4794TIP3 OH270955 1.754 7.842 9.991 -0.0263 -0.6408 -0.0868 4794TIP3 H170956 1.746 7.750 9.966 -0.4173 -0.9680 1.1566 4794TIP3 H270957 1.831 7.845 10.047 0.4213 -0.0678 -0.7278 4795TIP3 OH270958 9.986 4.634 1.414 -0.4093 0.2413 -0.6922 4795TIP3 H170959 9.943 4.690 1.349 -0.9547 -0.1945 -0.7127 4795TIP3 H270960 9.918 4.617 1.480 0.1744 0.7804 0.0640 4796TIP3 OH270961 0.793 0.558 11.020 0.9738 -0.4957 -0.3466 4796TIP3 H170962 0.766 0.650 11.026 3.4752 0.2423 0.9061 4796TIP3 H270963 0.856 0.557 10.948 0.1559 -1.5191 -1.0929 4797TIP3 OH270964 4.505 3.323 2.819 0.4793 0.3533 -0.3054 4797TIP3 H170965 4.588 3.351 2.780 0.4904 -0.6087 -0.9938 4797TIP3 H270966 4.530 3.269 2.894 0.4783 -0.0010 -0.5592 4798TIP3 OH270967 9.468 11.267 12.475 -0.5025 0.6423 -0.0271 4798TIP3 H170968 9.502 11.179 12.456 -1.5504 0.3397 -0.5637 4798TIP3 H270969 9.402 11.254 12.543 -0.4909 1.0516 0.0665 4799TIP3 OH270970 3.851 7.423 11.082 0.7069 -0.0455 0.0345 4799TIP3 H170971 3.833 7.428 10.988 1.0330 1.3154 0.0280 4799TIP3 H270972 3.918 7.489 11.098 -1.2147 1.6535 1.6313 4800TIP3 OH270973 3.193 6.148 1.804 0.0941 -0.6181 -0.2263 4800TIP3 H170974 3.124 6.191 1.755 0.7753 0.6944 -0.0765 4800TIP3 H270975 3.155 6.065 1.832 -1.7419 0.5036 0.7078 4801TIP3 OH270976 0.046 10.174 3.661 -0.1825 -0.4692 0.2162 4801TIP3 H170977 0.044 10.121 3.741 -2.4032 1.1662 1.3637 4801TIP3 H270978 -0.038 10.156 3.618 0.7134 -0.8340 -1.4612 4802TIP3 OH270979 3.458 8.330 0.164 -0.7200 0.0096 -1.0321 4802TIP3 H170980 3.387 8.286 0.210 -1.0748 4.0415 2.8846 4802TIP3 H270981 3.528 8.338 0.229 0.9066 1.5185 -2.8334 4803TIP3 OH270982 1.712 1.565 12.997 0.2925 -0.3248 -0.0439 4803TIP3 H170983 1.778 1.495 13.001 1.9977 1.2459 0.4181 4803TIP3 H270984 1.717 1.598 12.907 -0.5362 -0.7672 -0.2705 4804TIP3 OH270985 7.673 0.218 3.351 0.2049 0.0058 0.0081 4804TIP3 H170986 7.658 0.248 3.441 -0.4840 0.8806 -0.3751 4804TIP3 H270987 7.597 0.251 3.302 -0.3261 -1.9673 -0.5651 4805TIP3 OH270988 11.167 10.576 12.092 0.0740 0.3324 -0.2300 4805TIP3 H170989 11.115 10.512 12.139 1.0576 0.4424 1.0685 4805TIP3 H270990 11.105 10.644 12.067 -0.4633 0.3460 1.0788 4806TIP3 OH270991 11.842 5.589 11.421 -0.1682 0.4806 0.4856 4806TIP3 H170992 11.915 5.624 11.370 -1.4518 1.3436 -0.8618 4806TIP3 H270993 11.766 5.641 11.393 -1.6710 -1.6314 0.3791 4807TIP3 OH270994 1.990 3.333 12.875 -0.1667 -0.1801 -0.4122 4807TIP3 H170995 2.023 3.391 12.944 -0.6627 -0.2214 -0.1408 4807TIP3 H270996 1.897 3.325 12.892 0.0733 -2.0330 0.2722 4808TIP3 OH270997 8.656 6.443 10.127 0.2739 0.0641 -0.6085 4808TIP3 H170998 8.566 6.430 10.098 0.2480 0.8029 -0.8791 4808TIP3 H270999 8.684 6.357 10.160 -0.5386 -0.1552 -0.4838 4809TIP3 OH271000 6.027 8.711 11.796 -0.0019 -0.0492 -0.9894 4809TIP3 H171001 6.010 8.805 11.801 -1.3678 -0.2853 -0.7706 4809TIP3 H271002 6.003 8.677 11.882 1.5454 -0.4699 -0.6869 4810TIP3 OH271003 4.729 3.447 9.236 0.0077 -0.1843 0.5621 4810TIP3 H171004 4.791 3.408 9.175 -0.2972 2.9247 -2.0272 4810TIP3 H271005 4.783 3.487 9.304 0.7318 0.3216 -0.2886 4811TIP3 OH271006 7.509 6.276 9.823 -0.0399 0.2343 -0.0063 4811TIP3 H171007 7.516 6.181 9.837 -0.0614 0.3177 0.5768 4811TIP3 H271008 7.513 6.314 9.910 0.0455 0.7813 -0.2441 4812TIP3 OH271009 5.902 2.932 8.998 0.4298 -0.8677 0.8807 4812TIP3 H171010 5.997 2.941 8.985 0.4687 -0.4949 1.3945 4812TIP3 H271011 5.877 2.861 8.939 1.0168 -0.9236 0.6867 4813TIP3 OH271012 7.209 5.756 8.569 -0.0178 0.0810 -0.1645 4813TIP3 H171013 7.288 5.773 8.517 -0.4752 1.4927 -0.4369 4813TIP3 H271014 7.189 5.664 8.553 0.5097 0.1883 -1.5552 4814TIP3 OH271015 8.805 7.805 1.916 0.3962 0.1002 0.0678 4814TIP3 H171016 8.892 7.771 1.937 -0.2275 -0.4995 1.9420 4814TIP3 H271017 8.803 7.892 1.958 0.6788 0.8802 -1.4846 4815TIP3 OH271018 2.961 5.949 11.934 0.2945 -0.6327 0.5057 4815TIP3 H171019 2.872 5.946 11.970 0.4631 -1.1877 0.8951 4815TIP3 H271020 3.018 5.958 12.010 0.6091 -0.9735 0.3174 4816TIP3 OH271021 1.796 11.614 3.573 0.1962 0.0381 -0.5826 4816TIP3 H171022 1.729 11.682 3.583 -0.1605 0.1192 -3.0000 4816TIP3 H271023 1.762 11.540 3.625 -2.6292 -0.4551 -2.8341 4817TIP3 OH271024 1.164 6.585 3.014 0.0085 -0.4427 -0.2471 4817TIP3 H171025 1.152 6.532 2.936 1.4956 1.9013 -2.1916 4817TIP3 H271026 1.136 6.673 2.989 2.1354 0.7635 1.2161 4818TIP3 OH271027 8.126 11.433 1.149 -0.0164 -0.3607 0.0613 4818TIP3 H171028 8.083 11.517 1.137 -0.3467 -0.5545 -0.1270 4818TIP3 H271029 8.160 11.411 1.062 -1.7350 -1.4035 -0.3915 4819TIP3 OH271030 11.449 7.386 10.153 -0.1970 0.4900 0.1758 4819TIP3 H171031 11.525 7.339 10.189 1.1778 0.0949 -2.8918 4819TIP3 H271032 11.380 7.320 10.147 -0.2869 0.4428 1.4753 4820TIP3 OH271033 6.374 10.736 2.261 0.1123 -0.1005 -0.3952 4820TIP3 H171034 6.415 10.649 2.254 0.3192 0.1434 -2.5935 4820TIP3 H271035 6.280 10.718 2.258 0.1389 -0.2838 -0.1887 4821TIP3 OH271036 4.790 10.561 2.578 0.1946 -0.5481 0.0559 4821TIP3 H171037 4.856 10.506 2.536 -0.7036 -3.2801 1.9083 4821TIP3 H271038 4.714 10.556 2.520 0.3350 -0.6802 -0.1179 4822TIP3 OH271039 3.080 5.950 3.647 0.1293 -0.1142 -0.1099 4822TIP3 H171040 3.143 5.880 3.665 0.1611 0.3011 1.5897 4822TIP3 H271041 3.110 6.024 3.701 1.0010 1.8178 -2.9740 4823TIP3 OH271042 6.241 0.194 10.758 -0.3507 -0.3523 0.0609 4823TIP3 H171043 6.268 0.284 10.745 -1.0772 0.1331 1.6898 4823TIP3 H271044 6.197 0.193 10.843 0.0639 -2.3345 0.3245 4824TIP3 OH271045 8.674 10.644 0.536 0.3057 -0.0763 0.0679 4824TIP3 H171046 8.690 10.719 0.479 2.0125 -0.7367 -0.3832 4824TIP3 H271047 8.679 10.568 0.478 2.5369 -0.7976 1.0842 4825TIP3 OH271048 3.185 11.092 0.351 -0.1635 -0.2459 0.0155 4825TIP3 H171049 3.175 11.170 0.406 1.5370 -0.7504 1.1205 4825TIP3 H271050 3.097 11.056 0.345 -0.8528 1.3468 0.0937 4826TIP3 OH271051 6.429 11.611 3.760 -0.0297 0.9452 0.4758 4826TIP3 H171052 6.481 11.532 3.767 0.3120 1.2497 1.5108 4826TIP3 H271053 6.346 11.583 3.720 -0.4046 -0.1564 1.9878 4827TIP3 OH271054 10.153 2.434 8.600 -0.5870 0.0922 -0.1268 4827TIP3 H171055 10.142 2.515 8.650 -0.5257 1.1409 -1.7408 4827TIP3 H271056 10.246 2.430 8.580 -0.2475 -1.4024 1.5330 4828TIP3 OH271057 9.886 9.995 2.269 0.0151 0.2923 0.4165 4828TIP3 H171058 9.850 9.967 2.185 -2.3609 -0.1856 1.4986 4828TIP3 H271059 9.848 10.081 2.284 -0.1791 0.0624 1.3162 4829TIP3 OH271060 7.632 5.648 12.297 -0.2085 0.0375 0.4333 4829TIP3 H171061 7.671 5.565 12.268 -0.4603 0.1721 -0.2927 4829TIP3 H271062 7.538 5.635 12.290 -0.2556 0.3047 0.5493 4830TIP3 OH271063 7.464 3.954 0.929 0.5565 0.3095 -0.0307 4830TIP3 H171064 7.468 3.872 0.977 2.4226 -0.3459 -1.1578 4830TIP3 H271065 7.404 3.938 0.857 0.6958 0.0120 -0.0811 4831TIP3 OH271066 8.135 6.005 11.569 -0.0992 0.0916 -0.5540 4831TIP3 H171067 8.110 6.009 11.662 1.1477 -3.6002 0.0745 4831TIP3 H271068 8.060 6.042 11.523 -1.1035 1.2794 1.8231 4832TIP3 OH271069 2.055 10.142 12.966 -0.2920 0.5599 0.2389 4832TIP3 H171070 2.072 10.077 12.898 2.1815 1.3803 -0.0465 4832TIP3 H271071 2.048 10.225 12.919 -1.3826 0.7759 0.7647 4833TIP3 OH271072 2.639 8.377 1.255 -1.0678 -0.1979 -0.4383 4833TIP3 H171073 2.695 8.322 1.200 0.6806 -0.2856 1.2943 4833TIP3 H271074 2.645 8.337 1.342 -2.8715 0.5452 0.0610 4834TIP3 OH271075 0.135 9.818 10.442 -0.5978 -0.3240 -0.8379 4834TIP3 H171076 0.109 9.738 10.396 -2.0727 -0.3917 0.0502 4834TIP3 H271077 0.064 9.880 10.426 0.4512 0.7898 -1.3824 4835TIP3 OH271078 1.344 10.676 0.351 0.0373 0.0165 0.0325 4835TIP3 H171079 1.397 10.599 0.333 -0.3317 0.0847 -1.5443 4835TIP3 H271080 1.295 10.655 0.430 -0.1180 -1.4028 -0.4175 4836TIP3 OH271081 0.661 5.419 9.522 0.5629 0.8172 -0.1835 4836TIP3 H171082 0.727 5.458 9.466 -0.3462 1.5075 -0.8088 4836TIP3 H271083 0.676 5.458 9.609 2.0678 -0.3707 0.1275 4837TIP3 OH271084 0.814 10.223 1.115 0.1584 0.0976 -0.0257 4837TIP3 H171085 0.849 10.310 1.135 0.5159 -0.2997 1.1667 4837TIP3 H271086 0.733 10.219 1.165 1.3217 -1.1133 1.8656 4838TIP3 OH271087 4.103 9.977 10.148 0.1362 -0.6110 -0.4159 4838TIP3 H171088 4.122 9.885 10.169 0.9462 -0.4008 -0.1788 4838TIP3 H271089 4.176 10.003 10.092 0.8107 0.3707 0.8827 4839TIP3 OH271090 0.823 4.640 11.610 -0.0720 -0.1823 -0.0801 4839TIP3 H171091 0.776 4.592 11.543 -0.5658 -0.7367 0.6445 4839TIP3 H271092 0.856 4.573 11.670 1.0184 0.2426 -0.1619 4840TIP3 OH271093 8.665 1.825 0.879 -0.3288 0.2744 -0.0889 4840TIP3 H171094 8.701 1.843 0.965 0.9503 1.0631 -0.7633 4840TIP3 H271095 8.658 1.730 0.875 2.2770 0.0359 -0.1392 4841TIP3 OH271096 9.063 7.792 1.987 0.5729 -0.4587 -0.0361 4841TIP3 H171097 9.125 7.733 2.030 -0.3004 -0.9130 0.6347 4841TIP3 H271098 9.105 7.814 1.904 1.0110 -1.8847 -0.2253 4842TIP3 OH271099 5.612 7.084 4.283 0.1014 0.3564 0.3312 4842TIP3 H171100 5.549 7.023 4.321 -0.5677 0.0313 -1.2040 4842TIP3 H271101 5.665 7.030 4.224 0.1987 1.0667 -0.2414 4843TIP3 OH271102 9.753 10.015 11.397 -0.6151 0.3999 -0.1112 4843TIP3 H171103 9.665 9.978 11.412 -1.3492 2.1277 0.0398 4843TIP3 H271104 9.804 9.984 11.472 -0.9850 -0.8674 -0.3491 4844TIP3 OH271105 0.801 11.498 0.181 -0.7926 -0.2199 -0.1902 4844TIP3 H171106 0.861 11.555 0.133 0.5209 0.5173 2.2047 4844TIP3 H271107 0.745 11.557 0.231 -1.1640 -0.9719 0.3063 4845TIP3 OH271108 5.687 7.264 2.761 0.0482 -0.0620 0.4101 4845TIP3 H171109 5.668 7.182 2.806 -1.7252 0.0754 0.0122 4845TIP3 H271110 5.777 7.256 2.731 -0.4732 -2.4136 -0.7338 4846TIP3 OH271111 0.410 2.773 1.677 -0.4217 0.0159 0.2340 4846TIP3 H171112 0.420 2.706 1.745 -1.2173 1.4093 1.7885 4846TIP3 H271113 0.322 2.760 1.643 -0.9543 0.8900 1.2508 4847TIP3 OH271114 11.171 9.749 3.699 0.1443 -0.0638 0.1154 4847TIP3 H171115 11.244 9.757 3.759 0.3696 0.5582 -0.2318 4847TIP3 H271116 11.143 9.658 3.706 0.8334 -0.2537 0.3815 4848TIP3 OH271117 2.593 5.047 4.199 0.7702 -0.6084 0.5004 4848TIP3 H171118 2.570 4.960 4.166 0.1661 -0.3428 0.2064 4848TIP3 H271119 2.677 5.034 4.244 1.2833 -1.1254 -0.5500 4849TIP3 OH271120 0.541 11.037 8.995 0.3777 -0.8713 0.3436 4849TIP3 H171121 0.487 11.084 8.932 2.0247 -1.4592 -1.6342 4849TIP3 H271122 0.625 11.084 8.994 0.6897 -1.3711 1.5201 4850TIP3 OH271123 3.992 7.180 9.788 0.1393 -0.0740 -0.3639 4850TIP3 H171124 4.012 7.219 9.873 0.9100 -0.9961 -0.1169 4850TIP3 H271125 4.076 7.155 9.751 -0.2983 -1.1260 -0.6995 4851TIP3 OH271126 10.578 3.307 11.284 -1.3450 -0.5844 0.5234 4851TIP3 H171127 10.657 3.360 11.285 -1.5324 -0.2980 0.0640 4851TIP3 H271128 10.536 3.324 11.368 -0.9111 -0.7544 0.7781 4852TIP3 OH271129 5.668 7.461 3.126 0.2283 -0.3781 0.3708 4852TIP3 H171130 5.724 7.494 3.056 0.2301 0.9160 0.9467 4852TIP3 H271131 5.586 7.510 3.117 -0.4414 -1.4922 0.1856 4853TIP3 OH271132 3.931 2.667 12.728 0.1246 0.3338 0.1164 4853TIP3 H171133 3.956 2.754 12.699 -0.4941 0.1903 -0.8712 4853TIP3 H271134 3.956 2.665 12.821 -0.0890 1.6422 0.2236 4854TIP3 OH271135 8.353 11.638 9.900 0.2366 0.3113 0.3457 4854TIP3 H171136 8.380 11.546 9.896 0.8018 0.4752 0.2879 4854TIP3 H271137 8.257 11.635 9.895 0.2955 -0.1538 -2.4828 4855TIP3 OH271138 0.343 4.717 0.377 -0.2493 0.2824 0.0929 4855TIP3 H171139 0.369 4.748 0.463 -0.9876 1.7125 -0.1727 4855TIP3 H271140 0.399 4.641 0.361 -1.1200 -0.9570 2.4510 4856TIP3 OH271141 6.082 1.023 2.952 -0.1268 0.2022 0.8105 4856TIP3 H171142 6.062 0.930 2.946 -2.1596 0.6730 -0.4759 4856TIP3 H271143 6.120 1.045 2.867 1.3597 0.3664 1.4851 4857TIP3 OH271144 11.452 5.467 9.061 -0.1915 -0.2758 -0.7203 4857TIP3 H171145 11.410 5.551 9.044 -0.7161 -0.2663 0.5376 4857TIP3 H271146 11.529 5.466 9.003 -0.1094 1.1225 -0.6499 4858TIP3 OH271147 8.920 2.929 9.840 0.3339 -0.4872 0.0200 4858TIP3 H171148 8.875 2.981 9.907 -1.1548 0.6047 -1.7260 4858TIP3 H271149 8.999 2.979 9.821 1.2356 -1.2746 1.5595 4859TIP3 OH271150 7.950 4.401 11.262 -0.1849 0.1824 0.4347 4859TIP3 H171151 7.913 4.483 11.294 -0.5984 0.1861 -0.0380 4859TIP3 H271152 7.967 4.417 11.169 0.0988 -0.1430 0.4266 4860TIP3 OH271153 0.505 10.945 3.867 -0.5762 0.4022 0.1347 4860TIP3 H171154 0.484 10.920 3.777 1.5603 -1.3354 0.0391 4860TIP3 H271155 0.573 11.012 3.858 -1.3509 1.2507 0.4717 4861TIP3 OH271156 2.262 11.774 8.533 0.0196 0.2373 -0.0931 4861TIP3 H171157 2.337 11.724 8.565 -0.2122 1.7425 3.2218 4861TIP3 H271158 2.188 11.714 8.540 0.3961 -0.2549 -0.2750 4862TIP3 OH271159 3.435 8.184 2.028 0.6481 0.3621 -0.2028 4862TIP3 H171160 3.526 8.165 2.053 0.4423 -1.2060 -0.4998 4862TIP3 H271161 3.387 8.104 2.052 -0.3356 0.5083 -1.5758 4863TIP3 OH271162 3.969 7.803 1.825 -0.3704 -0.1294 -0.4964 4863TIP3 H171163 3.903 7.781 1.760 0.2595 1.6724 -1.8382 4863TIP3 H271164 3.920 7.848 1.894 -1.4208 -4.0094 1.5777 4864TIP3 OH271165 0.300 11.066 0.784 0.1432 -0.1222 0.0154 4864TIP3 H171166 0.249 11.090 0.707 -2.7116 -0.2417 1.7122 4864TIP3 H271167 0.310 10.971 0.777 -2.4172 -0.5493 0.9466 4865TIP3 OH271168 7.657 0.028 2.156 -0.7548 0.2983 0.3171 4865TIP3 H171169 7.734 0.084 2.153 -0.3421 -0.2615 0.2825 4865TIP3 H271170 7.689 -0.058 2.130 -1.6640 0.3567 -1.1118 4866TIP3 OH271171 3.068 0.140 2.355 -0.3163 -0.2550 0.1120 4866TIP3 H171172 3.100 0.176 2.272 -0.4154 -1.0535 -0.2831 4866TIP3 H271173 2.973 0.136 2.345 -0.4767 1.0260 0.8446 4867TIP3 OH271174 2.617 11.169 1.769 0.3238 -0.0842 0.7764 4867TIP3 H171175 2.557 11.118 1.823 0.8818 -0.8917 0.6643 4867TIP3 H271176 2.562 11.231 1.723 -0.4937 -1.1184 0.3297 4868TIP3 OH271177 0.380 10.541 12.449 0.2533 -0.1307 0.4379 4868TIP3 H171178 0.326 10.464 12.435 -0.8229 0.9357 -1.7272 4868TIP3 H271179 0.402 10.539 12.542 -2.3648 -1.3359 1.1010 4869TIP3 OH271180 8.823 3.575 2.924 -1.3211 -0.8324 -0.6852 4869TIP3 H171181 8.892 3.610 2.867 -0.1548 -1.5961 0.1862 4869TIP3 H271182 8.820 3.637 2.997 -3.2320 0.4760 -1.7896 4870TIP3 OH271183 5.505 3.607 8.691 -0.3598 -0.0009 -0.1399 4870TIP3 H171184 5.557 3.555 8.753 -0.2901 0.1184 -0.0965 4870TIP3 H271185 5.539 3.696 8.701 -1.0869 0.2243 0.4409 4871TIP3 OH271186 2.658 10.940 11.356 -0.2835 0.0476 -0.0051 4871TIP3 H171187 2.721 10.868 11.349 1.2048 1.4209 -1.9427 4871TIP3 H271188 2.573 10.897 11.365 0.6135 -1.9446 -0.5094 4872TIP3 OH271189 3.439 11.494 0.952 -0.0527 0.0010 -0.5845 4872TIP3 H171190 3.429 11.399 0.944 0.3750 0.0060 -1.2549 4872TIP3 H271191 3.420 11.512 1.044 -0.4081 -0.6970 -0.5100 4873TIP3 OH271192 9.796 5.252 9.313 -0.4991 0.2413 -0.0846 4873TIP3 H171193 9.805 5.192 9.239 -0.3406 -2.6003 2.0687 4873TIP3 H271194 9.706 5.240 9.343 0.2756 -1.0981 1.9808 4874TIP3 OH271195 10.358 5.632 11.143 -0.2799 -0.4946 0.4122 4874TIP3 H171196 10.314 5.712 11.114 -1.0831 -0.3065 2.0252 4874TIP3 H271197 10.442 5.632 11.098 -0.5479 0.9100 -0.1207 4875TIP3 OH271198 8.033 0.116 10.819 0.1701 0.2148 0.2409 4875TIP3 H171199 8.125 0.113 10.794 0.5831 -0.1973 1.7071 4875TIP3 H271200 8.027 0.187 10.883 0.0284 -1.4231 2.1369 4876TIP3 OH271201 0.178 1.021 10.290 0.4792 -0.0216 0.2888 4876TIP3 H171202 0.227 1.032 10.372 -1.3033 -1.0841 1.5733 4876TIP3 H271203 0.225 0.954 10.242 1.3148 0.3133 0.6211 4877TIP3 OH271204 0.850 4.695 2.591 0.2183 -0.3324 -0.1486 4877TIP3 H171205 0.827 4.655 2.508 0.1575 -0.7081 0.0497 4877TIP3 H271206 0.940 4.668 2.608 1.1844 1.8378 -1.3519 4878TIP3 OH271207 9.229 5.777 1.398 0.1663 0.4755 0.0548 4878TIP3 H171208 9.183 5.718 1.458 -0.9486 1.2402 -0.0126 4878TIP3 H271209 9.322 5.767 1.421 0.1502 -2.0904 -0.6629 4879TIP3 OH271210 9.707 2.829 3.786 -0.3055 -0.1676 -0.5715 4879TIP3 H171211 9.661 2.780 3.717 0.8725 -1.0639 -0.7527 4879TIP3 H271212 9.784 2.775 3.805 -1.6781 -1.1072 3.0109 4880TIP3 OH271213 3.413 6.934 0.941 0.0250 0.8930 0.4624 4880TIP3 H171214 3.322 6.943 0.967 0.2816 3.3484 0.7482 4880TIP3 H271215 3.411 6.946 0.846 -0.0442 -0.0221 0.3448 4881TIP3 OH271216 10.350 4.647 10.548 0.1948 0.0086 0.3103 4881TIP3 H171217 10.440 4.648 10.518 0.2014 -0.9242 0.2604 4881TIP3 H271218 10.356 4.621 10.640 0.0025 0.3245 0.4139 4882TIP3 OH271219 3.172 0.764 4.511 0.5822 0.4511 -0.3596 4882TIP3 H171220 3.195 0.802 4.596 1.6019 1.2953 -0.9841 4882TIP3 H271221 3.229 0.687 4.504 -0.2138 -0.2043 0.1305 4883TIP3 OH271222 5.545 9.591 12.295 -0.1822 0.1217 0.5481 4883TIP3 H171223 5.577 9.524 12.357 -0.1240 -0.6831 -0.3224 4883TIP3 H271224 5.605 9.665 12.307 -0.3372 0.0864 1.6395 4884TIP3 OH271225 9.763 7.738 1.472 -0.3769 -0.6059 -0.5581 4884TIP3 H171226 9.769 7.779 1.558 -0.2748 0.1205 -0.9073 4884TIP3 H271227 9.762 7.644 1.491 -1.5912 -0.4485 0.3139 4885TIP3 OH271228 11.442 4.633 9.445 0.2011 -0.3335 0.4195 4885TIP3 H171229 11.451 4.719 9.405 -1.1725 -0.6678 -0.6795 4885TIP3 H271230 11.453 4.649 9.539 -1.7634 1.3602 0.4437 4886TIP3 OH271231 6.852 3.351 2.880 0.3829 0.3225 -0.1467 4886TIP3 H171232 6.761 3.339 2.853 0.6562 -0.3812 -0.7944 4886TIP3 H271233 6.882 3.427 2.831 0.1309 0.5918 0.1124 4887TIP3 OH271234 7.953 7.117 1.749 -0.1289 -0.4170 0.0730 4887TIP3 H171235 7.943 7.132 1.844 -0.5108 1.4122 -0.2183 4887TIP3 H271236 7.864 7.095 1.720 0.0849 -1.4841 0.2068 4888TIP3 OH271237 8.163 7.854 1.042 -0.0265 0.3849 -0.8874 4888TIP3 H171238 8.154 7.927 1.103 -1.5126 -1.3735 1.1298 4888TIP3 H271239 8.111 7.880 0.966 -1.2288 1.0859 0.1452 4889TIP3 OH271240 3.565 9.812 1.737 -0.2613 -0.0282 -0.1712 4889TIP3 H171241 3.494 9.820 1.674 0.3846 -0.3769 -0.9529 4889TIP3 H271242 3.571 9.719 1.756 0.5781 -0.1075 -0.8000 4890TIP3 OH271243 10.881 10.971 10.427 -0.1849 0.5225 0.1149 4890TIP3 H171244 10.911 10.899 10.482 -0.1937 1.7057 1.7778 4890TIP3 H271245 10.786 10.964 10.428 -0.2048 0.8109 0.6671 4891TIP3 OH271246 0.243 9.955 12.533 -0.0466 0.1721 -0.0958 4891TIP3 H171247 0.333 9.984 12.519 -0.4986 1.1272 -1.2273 4891TIP3 H271248 0.219 9.912 12.450 -0.9188 0.7281 -0.1450 4892TIP3 OH271249 0.452 8.173 12.823 -0.4102 0.2412 -0.2816 4892TIP3 H171250 0.449 8.263 12.855 0.9986 0.2657 -0.1488 4892TIP3 H271251 0.481 8.181 12.732 1.8818 -0.1463 0.3442 4893TIP3 OH271252 2.779 7.042 2.782 0.1032 -0.1329 0.1607 4893TIP3 H171253 2.861 7.027 2.830 0.4664 0.0792 -0.3916 4893TIP3 H271254 2.766 6.963 2.730 -0.1561 -0.2559 0.4097 4894TIP3 OH271255 11.374 6.294 10.958 -0.3080 0.1577 -0.2003 4894TIP3 H171256 11.411 6.346 11.029 -0.9433 0.3202 0.0251 4894TIP3 H271257 11.282 6.321 10.954 -0.2700 0.1994 -1.1276 4895TIP3 OH271258 2.486 5.832 4.180 0.3567 0.5513 0.2172 4895TIP3 H171259 2.420 5.855 4.246 -0.9524 0.7735 -1.0945 4895TIP3 H271260 2.435 5.795 4.108 1.4762 2.1848 -1.5244 4896TIP3 OH271261 7.589 6.852 3.404 0.0272 -0.8774 -0.5210 4896TIP3 H171262 7.596 6.845 3.309 1.9314 1.3217 -0.6327 4896TIP3 H271263 7.679 6.845 3.436 -0.2878 0.6890 0.8912 4897TIP3 OH271264 2.457 1.316 11.022 0.1215 0.2386 -0.1800 4897TIP3 H171265 2.530 1.264 11.055 -0.3387 -0.0253 0.4311 4897TIP3 H271266 2.408 1.256 10.966 0.2947 0.3805 -0.4886 4898TIP3 OH271267 0.576 5.677 3.030 -0.0570 0.0689 0.8234 4898TIP3 H171268 0.663 5.642 3.049 0.9556 1.3837 -1.0747 4898TIP3 H271269 0.549 5.635 2.949 -0.5490 0.7482 0.6186 4899TIP3 OH271270 8.341 4.297 12.595 0.0845 0.3834 -0.7826 4899TIP3 H171271 8.433 4.311 12.573 0.4946 -2.4267 -1.1719 4899TIP3 H271272 8.310 4.234 12.531 -1.4614 -0.4848 0.7440 4900TIP3 OH271273 6.244 3.467 2.069 -0.1173 0.4074 -0.3346 4900TIP3 H171274 6.300 3.394 2.096 -1.5421 -0.2340 0.9978 4900TIP3 H271275 6.306 3.533 2.036 1.3739 -0.4897 0.5543 4901TIP3 OH271276 3.683 11.501 1.760 0.0886 0.4833 0.4271 4901TIP3 H171277 3.659 11.509 1.852 -3.7911 -1.1932 -0.2264 4901TIP3 H271278 3.645 11.579 1.719 0.0427 0.2407 0.0022 4902TIP3 OH271279 9.667 2.593 9.019 -0.0254 -0.2759 -0.0300 4902TIP3 H171280 9.666 2.537 8.941 -0.0957 -0.0631 -0.1843 4902TIP3 H271281 9.749 2.643 9.011 -1.1859 1.5599 -1.2868 4903TIP3 OH271282 3.033 1.896 8.292 0.0023 0.6657 -0.1823 4903TIP3 H171283 3.026 1.959 8.220 -0.6569 0.6468 -0.1470 4903TIP3 H271284 2.944 1.863 8.302 0.0820 0.7182 0.6940 4904TIP3 OH271285 10.472 10.569 1.869 0.4320 -0.1739 -0.7631 4904TIP3 H171286 10.475 10.502 1.801 0.6795 -1.6401 0.6095 4904TIP3 H271287 10.442 10.522 1.947 1.0120 1.2311 0.3575 4905TIP3 OH271288 9.201 9.211 12.116 -0.3169 -0.1445 0.4021 4905TIP3 H171289 9.165 9.163 12.191 -3.4577 -0.8471 -1.3707 4905TIP3 H271290 9.132 9.207 12.050 2.1364 0.7746 -2.4283 4906TIP3 OH271291 2.721 11.878 8.620 0.0125 0.1541 -0.1750 4906TIP3 H171292 2.693 11.869 8.712 4.3804 -0.6278 1.3261 4906TIP3 H271293 2.707 11.791 8.583 0.9019 -0.3655 0.6727 4907TIP3 OH271294 2.305 3.677 10.908 0.9960 -0.0568 0.1829 4907TIP3 H171295 2.216 3.662 10.940 1.5748 -2.3824 0.8272 4907TIP3 H271296 2.326 3.765 10.939 -1.5836 1.2061 -1.2906 4908TIP3 OH271297 0.435 2.519 2.811 0.0812 0.0561 0.3216 4908TIP3 H171298 0.469 2.514 2.721 0.4958 -2.3546 0.5460 4908TIP3 H271299 0.382 2.441 2.822 -0.3095 0.5079 2.0709 4909TIP3 OH271300 11.213 8.848 12.231 0.1738 -0.0989 0.2329 4909TIP3 H171301 11.180 8.801 12.308 -0.2504 -0.9848 -0.4658 4909TIP3 H271302 11.134 8.872 12.183 0.3524 1.7561 0.7853 4910TIP3 OH271303 7.709 6.771 11.543 -0.1724 0.1399 -0.5701 4910TIP3 H171304 7.665 6.723 11.472 -1.1070 0.0446 0.0576 4910TIP3 H271305 7.791 6.725 11.556 -0.9734 -1.2075 -0.0991 4911TIP3 OH271306 6.555 1.683 9.555 -0.1560 0.3731 0.0573 4911TIP3 H171307 6.500 1.717 9.485 -0.0281 -1.3901 -0.9608 4911TIP3 H271308 6.629 1.643 9.510 0.9191 0.9040 1.3080 4912TIP3 OH271309 0.674 8.608 11.291 0.6687 -0.3638 -0.0230 4912TIP3 H171310 0.657 8.582 11.382 1.0932 -1.9093 -0.3534 4912TIP3 H271311 0.752 8.663 11.296 0.5247 -0.2038 0.5762 4913TIP3 OH271312 5.047 10.398 10.997 0.0881 0.0155 -0.2394 4913TIP3 H171313 5.053 10.315 11.044 2.3430 0.6050 0.6617 4913TIP3 H271314 5.127 10.400 10.943 -1.0813 0.6037 -2.0468 4914TIP3 OH271315 6.855 2.142 9.350 0.4233 -0.1881 -0.0937 4914TIP3 H171316 6.893 2.067 9.396 -0.6602 -0.0576 1.0353 4914TIP3 H271317 6.770 2.110 9.319 0.7195 0.0356 -1.1696 4915TIP3 OH271318 3.161 8.796 3.313 0.1810 0.0824 0.0208 4915TIP3 H171319 3.257 8.797 3.310 0.1948 2.7541 -0.6023 4915TIP3 H271320 3.141 8.775 3.404 1.3272 -0.8654 0.0802 4916TIP3 OH271321 4.236 0.789 9.140 -0.4147 0.3621 0.0000 4916TIP3 H171322 4.264 0.735 9.214 -1.0802 -0.2193 -0.1642 4916TIP3 H271323 4.222 0.876 9.177 -2.9221 -0.4123 1.0579 4917TIP3 OH271324 2.294 1.583 9.952 0.3452 0.0814 0.1287 4917TIP3 H171325 2.309 1.677 9.938 0.0912 0.4462 2.0536 4917TIP3 H271326 2.228 1.580 10.021 -0.3242 -1.5365 -0.5480 4918TIP3 OH271327 11.377 2.807 1.522 0.2628 0.0858 0.1456 4918TIP3 H171328 11.383 2.775 1.432 1.0185 0.4030 0.0758 4918TIP3 H271329 11.399 2.900 1.516 0.3944 0.0903 0.6712 4919TIP3 OH271330 1.573 9.492 4.037 0.0725 0.1035 -0.1890 4919TIP3 H171331 1.665 9.476 4.055 -0.5384 -2.0149 1.6461 4919TIP3 H271332 1.532 9.495 4.124 -1.6939 0.0436 -0.9697 4920TIP3 OH271333 1.853 9.475 1.932 -0.0289 0.0707 0.2329 4920TIP3 H171334 1.777 9.481 1.874 -0.0633 0.1507 0.2858 4920TIP3 H271335 1.918 9.532 1.891 0.0234 -0.0440 0.1561 4921TIP3 OH271336 6.432 3.591 1.901 0.5100 0.2465 -0.2742 4921TIP3 H171337 6.429 3.509 1.852 0.4294 0.8559 -1.3252 4921TIP3 H271338 6.521 3.596 1.936 1.3621 0.9323 -2.3994 4922TIP3 OH271339 6.462 2.697 3.361 0.1949 0.2271 0.1446 4922TIP3 H171340 6.367 2.702 3.364 0.2297 0.4366 1.9273 4922TIP3 H271341 6.482 2.607 3.389 0.5523 1.0051 2.6345 4923TIP3 OH271342 1.757 5.281 9.904 -0.2390 -0.3937 -0.3049 4923TIP3 H171343 1.852 5.274 9.892 -0.2021 -0.7317 0.1580 4923TIP3 H271344 1.745 5.364 9.949 -0.0776 -0.8090 0.5140 4924TIP3 OH271345 8.930 8.305 12.443 0.3746 -0.2695 -0.3682 4924TIP3 H171346 8.958 8.390 12.476 -1.5262 0.4272 -0.4763 4924TIP3 H271347 8.908 8.255 12.522 -2.1141 0.6666 -0.4044 4925TIP3 OH271348 11.758 9.138 11.633 -0.5095 0.0098 -0.3158 4925TIP3 H171349 11.795 9.113 11.548 -0.1202 -0.6965 0.0564 4925TIP3 H271350 11.676 9.088 11.639 -0.7588 0.3989 -0.4679 4926TIP3 OH271351 11.581 8.440 2.402 0.1510 0.3812 0.8351 4926TIP3 H171352 11.569 8.350 2.432 0.0939 -0.1008 -0.5516 4926TIP3 H271353 11.608 8.488 2.480 1.4388 -1.0925 1.3406 4927TIP3 OH271354 0.537 2.756 12.179 -0.3504 -0.0109 0.5691 4927TIP3 H171355 0.540 2.687 12.246 -0.1191 -0.5956 -0.0281 4927TIP3 H271356 0.491 2.716 12.105 1.2218 -0.1144 -0.4143 4928TIP3 OH271357 7.687 9.308 8.945 -0.1123 0.7951 -0.3577 4928TIP3 H171358 7.702 9.227 8.995 -0.1811 0.7954 -0.3359 4928TIP3 H271359 7.661 9.278 8.858 0.3232 0.7960 -0.4888 4929TIP3 OH271360 3.229 7.820 10.082 -0.2328 0.5421 0.4227 4929TIP3 H171361 3.254 7.841 10.172 -0.7408 1.4256 0.3668 4929TIP3 H271362 3.147 7.868 10.068 -1.0683 -0.9291 0.0504 4930TIP3 OH271363 6.297 1.127 4.253 0.0354 -0.4620 0.1966 4930TIP3 H171364 6.339 1.132 4.338 -0.6329 -0.6639 0.5472 4930TIP3 H271365 6.354 1.178 4.195 -0.1435 0.7330 1.0203 4931TIP3 OH271366 2.212 3.947 10.979 -0.1749 -0.2989 1.2345 4931TIP3 H171367 2.187 4.039 10.984 1.0434 0.0300 1.7906 4931TIP3 H271368 2.209 3.916 11.070 -0.2890 -0.7233 1.0894 4932TIP3 OH271369 5.290 7.971 3.545 -0.1841 0.4024 -0.7998 4932TIP3 H171370 5.374 8.014 3.558 -0.2020 0.2839 -0.2667 4932TIP3 H271371 5.229 8.021 3.599 0.1474 -1.3882 1.4041 4933TIP3 OH271372 8.894 7.399 4.040 -0.4600 -0.0377 -0.0477 4933TIP3 H171373 8.886 7.456 4.117 -0.4671 -0.0622 -0.0300 4933TIP3 H271374 8.982 7.363 4.046 -0.7090 -0.5975 0.3420 4934TIP3 OH271375 3.450 10.960 9.577 -0.3169 0.5023 -0.1090 4934TIP3 H171376 3.365 10.916 9.581 -0.6794 1.2640 1.7548 4934TIP3 H271377 3.513 10.889 9.560 -1.1490 -0.3338 0.2053 4935TIP3 OH271378 1.933 5.663 12.453 0.1284 -0.3412 -0.6176 4935TIP3 H171379 1.998 5.605 12.492 -0.8644 -0.6841 0.5944 4935TIP3 H271380 1.952 5.749 12.489 -0.2494 -0.4964 -0.0298 4936TIP3 OH271381 5.452 3.533 12.534 0.2919 0.1106 -0.4596 4936TIP3 H171382 5.511 3.467 12.571 1.1162 -1.3994 -3.9531 4936TIP3 H271383 5.364 3.499 12.550 0.6357 -0.7514 -0.3442 4937TIP3 OH271384 0.134 11.174 9.886 0.1323 -0.5176 -0.3422 4937TIP3 H171385 0.224 11.203 9.900 -0.4004 0.1807 2.2340 4937TIP3 H271386 0.137 11.079 9.900 0.3316 -0.3646 0.7239 4938TIP3 OH271387 9.800 9.825 10.496 0.4773 -0.0545 -0.6348 4938TIP3 H171388 9.799 9.870 10.411 1.2028 0.5409 -0.3374 4938TIP3 H271389 9.718 9.851 10.538 0.7559 0.7658 -0.5867 4939TIP3 OH271390 8.583 10.789 12.503 0.0761 0.0323 -0.3227 4939TIP3 H171391 8.606 10.817 12.592 -2.1366 1.6253 -0.1538 4939TIP3 H271392 8.612 10.698 12.498 -0.3947 -0.3642 2.3142 4940TIP3 OH271393 8.438 6.583 8.673 0.1694 0.2257 0.1480 4940TIP3 H171394 8.377 6.620 8.609 -2.5437 0.2028 2.5563 4940TIP3 H271395 8.462 6.499 8.636 -0.1073 0.8414 -1.5355 4941TIP3 OH271396 2.744 9.609 10.014 -0.6840 -0.2715 0.7525 4941TIP3 H171397 2.819 9.646 9.968 0.8484 -0.5296 2.8954 4941TIP3 H271398 2.701 9.554 9.949 -2.8777 4.6144 -2.5308 4942TIP3 OH271399 2.741 3.155 11.210 -0.0414 0.5585 0.2593 4942TIP3 H171400 2.699 3.225 11.160 -1.8299 0.9162 2.1564 4942TIP3 H271401 2.745 3.189 11.300 -1.6219 -1.9803 1.3931 4943TIP3 OH271402 1.391 6.066 1.825 -0.0594 -0.0806 0.5143 4943TIP3 H171403 1.428 6.039 1.909 -2.2279 0.6778 1.7763 4943TIP3 H271404 1.298 6.049 1.832 -0.8560 3.1103 -0.4143 4944TIP3 OH271405 2.008 1.230 8.102 0.4433 0.4326 -0.5896 4944TIP3 H171406 2.015 1.324 8.082 0.9937 0.3411 -0.8492 4944TIP3 H271407 1.914 1.213 8.105 0.2357 1.5382 2.0562 4945TIP3 OH271408 0.933 5.744 12.965 -0.2506 0.0113 -0.2443 4945TIP3 H171409 0.972 5.657 12.971 -0.3516 -0.0378 -0.2955 4945TIP3 H271410 0.948 5.771 12.874 -2.2386 -0.9101 -0.8992 4946TIP3 OH271411 8.744 7.179 3.565 -0.0163 0.3188 0.4966 4946TIP3 H171412 8.815 7.241 3.557 -0.3436 0.7939 1.1674 4946TIP3 H271413 8.664 7.231 3.553 -0.3092 0.1236 1.4556 4947TIP3 OH271414 3.426 4.463 0.561 -0.2936 -0.3710 -0.6621 4947TIP3 H171415 3.391 4.374 0.564 -0.0957 -0.4630 -0.9476 4947TIP3 H271416 3.376 4.507 0.492 -0.9044 -0.0269 -0.0150 4948TIP3 OH271417 4.462 8.386 9.347 0.0962 0.2353 -0.1416 4948TIP3 H171418 4.455 8.293 9.328 -0.5582 0.0463 0.9626 4948TIP3 H271419 4.555 8.406 9.336 0.6056 -0.9946 1.5139 4949TIP3 OH271420 11.483 4.918 3.410 0.3090 -0.0242 -0.7396 4949TIP3 H171421 11.522 4.830 3.411 -1.1946 -0.8163 -3.1063 4949TIP3 H271422 11.414 4.913 3.344 -1.3766 2.3270 0.6960 4950TIP3 OH271423 9.920 10.685 3.931 -0.0213 0.1071 -0.3391 4950TIP3 H171424 9.902 10.592 3.914 1.5944 -0.2387 -0.3901 4950TIP3 H271425 9.866 10.706 4.007 -0.1002 -1.0028 -0.0649 4951TIP3 OH271426 4.707 5.435 2.017 0.0879 0.1261 0.2620 4951TIP3 H171427 4.754 5.519 2.015 -1.3402 0.9941 1.1546 4951TIP3 H271428 4.776 5.369 2.021 1.2613 1.3658 1.9787 4952TIP3 OH271429 5.013 4.489 1.500 -0.0731 -0.1826 0.0544 4952TIP3 H171430 5.072 4.516 1.570 0.8891 -0.3568 -0.6671 4952TIP3 H271431 4.943 4.554 1.500 0.5782 0.5280 0.3619 4953TIP3 OH271432 2.440 6.693 11.339 0.4346 0.0556 -0.7168 4953TIP3 H171433 2.429 6.731 11.252 1.1028 -2.7406 -2.1401 4953TIP3 H271434 2.533 6.704 11.358 0.5372 -0.4294 -0.9267 4954TIP3 OH271435 4.422 2.989 1.329 -0.2084 -0.0616 -0.1084 4954TIP3 H171436 4.375 3.008 1.411 -0.6539 2.0332 -0.7808 4954TIP3 H271437 4.353 2.979 1.264 0.1309 -2.0059 -0.2448 4955TIP3 OH271438 1.815 2.256 11.019 0.0567 0.1903 -0.0423 4955TIP3 H171439 1.911 2.251 11.022 0.1819 1.3400 -1.1814 4955TIP3 H271440 1.793 2.224 10.931 -0.7089 -1.0708 0.5810 4956TIP3 OH271441 2.237 5.205 4.682 0.3458 -0.0015 0.2564 4956TIP3 H171442 2.293 5.189 4.758 0.2135 0.8906 0.5494 4956TIP3 H271443 2.293 5.249 4.619 -0.1266 1.3185 0.7329 4957TIP3 OH271444 6.375 3.846 10.664 -0.2579 -0.0715 0.1453 4957TIP3 H171445 6.373 3.767 10.718 1.1214 -0.4728 -0.3445 4957TIP3 H271446 6.284 3.875 10.660 -0.5407 -0.6668 1.7386 4958TIP3 OH271447 9.629 1.697 10.680 0.1395 -0.1774 0.5121 4958TIP3 H171448 9.672 1.767 10.730 0.4374 -0.2510 0.3623 4958TIP3 H271449 9.701 1.643 10.648 -0.1048 -0.8000 0.9807 4959TIP3 OH271450 11.310 1.408 3.643 -0.6005 -0.5350 0.6749 4959TIP3 H171451 11.238 1.389 3.702 -0.6556 -0.1984 0.7186 4959TIP3 H271452 11.291 1.356 3.565 -0.0918 -1.6257 1.2639 4960TIP3 OH271453 0.298 0.507 1.436 0.4533 -0.0539 -0.4932 4960TIP3 H171454 0.247 0.576 1.393 1.6051 0.7521 -0.6033 4960TIP3 H271455 0.326 0.546 1.519 2.2036 0.1217 -1.1192 4961TIP3 OH271456 6.923 2.711 0.603 0.0646 -0.3430 -0.7863 4961TIP3 H171457 6.832 2.739 0.590 -0.0015 -0.2402 -0.1150 4961TIP3 H271458 6.971 2.792 0.617 0.1919 -0.4309 -0.7146 4962TIP3 OH271459 7.414 11.299 3.102 -0.4730 -0.6504 -0.0043 4962TIP3 H171460 7.416 11.363 3.031 -0.7584 0.5688 1.0414 4962TIP3 H271461 7.444 11.348 3.179 -1.1372 -1.6585 0.9218 4963TIP3 OH271462 5.518 2.797 4.506 0.3389 0.4464 -0.3879 4963TIP3 H171463 5.502 2.850 4.428 -1.9121 -0.6659 -0.7721 4963TIP3 H271464 5.446 2.819 4.565 -0.9800 -2.4037 -0.7546 4964TIP3 OH271465 7.141 7.293 3.830 0.4216 0.5740 0.1955 4964TIP3 H171466 7.075 7.265 3.894 -0.5118 0.7210 -0.6843 4964TIP3 H271467 7.151 7.218 3.772 1.8127 0.1682 0.9108 4965TIP3 OH271468 11.205 3.105 3.977 -0.3523 -0.1894 0.2247 4965TIP3 H171469 11.179 3.090 3.886 -0.6479 0.4325 0.2037 4965TIP3 H271470 11.288 3.153 3.971 0.7127 -1.9214 0.2930 4966TIP3 OH271471 6.609 6.993 1.046 0.5865 0.3521 0.2707 4966TIP3 H171472 6.556 7.035 0.978 1.0637 0.3907 -0.0863 4966TIP3 H271473 6.545 6.960 1.109 -0.0014 -1.4136 -1.1694 4967TIP3 OH271474 7.546 4.151 2.203 0.0187 -0.0827 0.0029 4967TIP3 H171475 7.507 4.089 2.141 -1.2881 -0.2519 0.9488 4967TIP3 H271476 7.507 4.128 2.288 0.8920 0.8779 0.6944 4968TIP3 OH271477 0.453 9.248 12.863 -0.2207 -0.5582 0.0859 4968TIP3 H171478 0.405 9.254 12.945 0.4428 1.3859 0.3887 4968TIP3 H271479 0.427 9.327 12.814 1.1449 -0.4728 -0.5497 4969TIP3 OH271480 3.880 0.941 8.194 -0.2559 -0.3996 -0.4411 4969TIP3 H171481 3.839 1.004 8.253 0.5191 -0.8842 0.6353 4969TIP3 H271482 3.877 0.984 8.108 0.7353 1.3537 0.3499 4970TIP3 OH271483 10.947 2.342 3.054 -0.3657 0.4142 -0.2522 4970TIP3 H171484 10.975 2.355 2.963 -0.3239 0.5267 -0.2233 4970TIP3 H271485 10.921 2.250 3.058 0.3246 0.2177 -0.1896 4971TIP3 OH271486 9.102 0.525 3.799 -0.4015 -0.0823 0.1744 4971TIP3 H171487 9.025 0.580 3.787 -0.2247 0.1785 0.2072 4971TIP3 H271488 9.145 0.562 3.877 0.5973 0.7742 -0.7556 4972TIP3 OH271489 10.205 10.898 3.230 -0.1599 -0.1228 0.2501 4972TIP3 H171490 10.287 10.848 3.223 -0.6463 -0.8114 -0.6659 4972TIP3 H271491 10.203 10.951 3.151 0.1643 1.1055 1.0342 4973TIP3 OH271492 6.465 5.925 11.753 0.2645 0.7095 -0.0253 4973TIP3 H171493 6.478 5.853 11.814 -2.0080 -1.2131 -1.6367 4973TIP3 H271494 6.381 5.963 11.778 0.4546 1.4556 -0.4948 4974TIP3 OH271495 4.413 1.103 4.116 0.2506 0.1150 -0.4594 4974TIP3 H171496 4.463 1.045 4.173 -0.8780 1.1036 1.6721 4974TIP3 H271497 4.345 1.047 4.079 0.6419 -0.4292 -0.3696 4975TIP3 OH271498 2.665 6.791 1.279 -0.7989 -0.2760 -0.4407 4975TIP3 H171499 2.591 6.806 1.220 0.4615 3.0182 -1.3916 4975TIP3 H271500 2.625 6.755 1.358 -3.3575 0.7769 -1.1346 4976TIP3 OH271501 5.487 10.874 1.475 0.0111 -0.0835 0.2829 4976TIP3 H171502 5.464 10.782 1.492 -0.2728 0.1147 1.0147 4976TIP3 H271503 5.553 10.870 1.406 -0.7150 -0.7837 -0.3876 4977TIP3 OH271504 0.575 1.792 10.129 -0.4620 -0.2930 0.3188 4977TIP3 H171505 0.486 1.766 10.109 -0.6818 -0.1913 1.1630 4977TIP3 H271506 0.624 1.772 10.049 -0.9631 -1.6195 0.3269 4978TIP3 OH271507 0.653 5.531 8.570 0.6267 0.3333 0.4823 4978TIP3 H171508 0.571 5.574 8.545 1.5987 2.3230 0.4768 4978TIP3 H271509 0.688 5.496 8.487 -1.3499 -2.8230 0.8321 4979TIP3 OH271510 10.115 1.193 9.880 -0.4499 0.0764 0.5310 4979TIP3 H171511 10.168 1.124 9.920 -1.8286 -1.0205 0.5468 4979TIP3 H271512 10.139 1.273 9.928 0.0261 -0.6812 1.5887 4980TIP3 OH271513 4.729 8.508 0.602 -0.1241 -0.7394 0.0201 4980TIP3 H171514 4.754 8.497 0.694 -3.0807 -2.0478 0.7647 4980TIP3 H271515 4.735 8.421 0.565 -2.8557 -1.0730 0.1461 4981TIP3 OH271516 10.249 1.773 10.925 -0.4628 0.4015 -0.4189 4981TIP3 H171517 10.219 1.692 10.965 2.4460 -0.5128 0.1130 4981TIP3 H271518 10.189 1.787 10.852 -2.0738 -1.2655 0.4988 4982TIP3 OH271519 5.646 2.686 4.142 0.6603 0.3424 -0.3635 4982TIP3 H171520 5.675 2.610 4.193 -1.6286 0.5888 1.4900 4982TIP3 H271521 5.563 2.659 4.103 0.5956 1.3826 -0.9931 4983TIP3 OH271522 9.250 4.564 3.760 0.0839 0.9035 0.8825 4983TIP3 H171523 9.293 4.481 3.738 -2.6655 -0.1091 -1.2488 4983TIP3 H271524 9.292 4.629 3.703 -0.9713 -0.0206 -1.0245 4984TIP3 OH271525 7.977 6.357 12.085 0.0626 -0.4948 -0.1482 4984TIP3 H171526 8.044 6.290 12.074 1.1282 0.6606 -0.9966 4984TIP3 H271527 7.909 6.335 12.022 1.4644 0.4533 -2.0744 4985TIP3 OH271528 0.178 7.742 0.220 0.1520 0.1916 -0.5344 4985TIP3 H171529 0.087 7.768 0.210 -0.4384 0.2157 3.3042 4985TIP3 H271530 0.228 7.819 0.191 -0.9780 0.3195 -2.2968 4986TIP3 OH271531 6.613 7.453 0.624 0.6506 0.0454 -0.8784 4986TIP3 H171532 6.578 7.366 0.606 -0.2161 -0.5315 2.7675 4986TIP3 H271533 6.684 7.438 0.687 1.6567 1.8718 -1.5005 4987TIP3 OH271534 0.350 10.640 9.997 0.5922 -0.4373 0.3196 4987TIP3 H171535 0.354 10.554 10.039 1.0139 -1.6216 -1.9694 4987TIP3 H271536 0.269 10.637 9.945 0.0379 0.9927 1.0622 4988TIP3 OH271537 10.789 5.290 0.438 -0.9047 -0.0048 0.3295 4988TIP3 H171538 10.704 5.330 0.454 -0.6702 0.2078 1.0811 4988TIP3 H271539 10.847 5.363 0.418 -0.9989 -0.1909 -0.7349 4989TIP3 OH271540 5.001 6.494 12.645 0.3401 0.3109 0.6006 4989TIP3 H171541 5.019 6.521 12.555 0.3496 -0.5714 0.3322 4989TIP3 H271542 5.062 6.422 12.661 0.3315 0.4540 1.3121 4990TIP3 OH271543 7.528 0.742 9.118 0.4593 -0.4069 -0.2729 4990TIP3 H171544 7.450 0.688 9.126 -0.0356 0.5895 4.0812 4990TIP3 H271545 7.497 0.832 9.127 1.9819 0.0029 1.9070 4991TIP3 OH271546 7.793 1.736 10.968 -0.3681 -0.2819 0.3972 4991TIP3 H171547 7.816 1.800 10.900 -1.3506 0.6208 0.8942 4991TIP3 H271548 7.872 1.683 10.978 -0.3805 -0.8156 -1.8591 4992TIP3 OH271549 5.868 9.281 11.000 -0.2639 0.3364 -0.3694 4992TIP3 H171550 5.830 9.194 11.007 -0.3978 0.4707 0.9592 4992TIP3 H271551 5.890 9.291 10.908 -0.0208 -1.1960 -0.4984 4993TIP3 OH271552 5.714 9.433 10.676 -0.6759 -0.0533 -0.0681 4993TIP3 H171553 5.723 9.453 10.583 0.4354 1.2381 0.2834 4993TIP3 H271554 5.788 9.376 10.696 0.7602 1.9027 0.5580 4994TIP3 OH271555 5.116 7.376 9.094 -0.3900 0.2446 0.2564 4994TIP3 H171556 5.129 7.368 9.000 0.4074 1.8212 0.1975 4994TIP3 H271557 5.187 7.433 9.124 0.3899 -1.5547 2.0970 4995TIP3 OH271558 3.690 3.300 1.575 -0.1400 -0.0353 0.3010 4995TIP3 H171559 3.761 3.236 1.571 -0.7239 -0.6605 -0.2083 4995TIP3 H271560 3.645 3.291 1.491 -1.3087 -0.2115 0.9238 4996TIP3 OH271561 1.337 5.663 4.243 -0.6278 0.1227 -1.2457 4996TIP3 H171562 1.286 5.738 4.213 -2.8609 -0.2511 1.2606 4996TIP3 H271563 1.382 5.694 4.322 0.3303 -0.5603 -1.4918 4997TIP3 OH271564 7.479 11.738 12.456 -0.7947 0.3615 0.1041 4997TIP3 H171565 7.447 11.765 12.369 -1.7351 0.4788 0.4728 4997TIP3 H271566 7.555 11.794 12.472 0.4169 -0.7782 -1.3331 4998TIP3 OH271567 4.503 8.238 1.699 0.0764 -0.2316 0.3537 4998TIP3 H171568 4.596 8.257 1.711 0.5878 -2.1463 -0.1556 4998TIP3 H271569 4.469 8.228 1.787 0.2878 0.7324 0.5517 4999TIP3 OH271570 0.815 3.003 11.157 -0.1340 0.0955 0.7174 4999TIP3 H171571 0.876 2.931 11.174 1.0507 1.6745 4.0965 4999TIP3 H271572 0.736 2.979 11.206 0.5161 1.2842 2.4431 5000TIP3 OH271573 11.859 1.921 3.978 -0.2141 -0.1235 -0.0198 5000TIP3 H171574 11.891 1.833 3.959 -2.0934 -0.7669 -0.3840 5000TIP3 H271575 11.769 1.908 4.008 -0.1212 1.5872 1.1189 5001TIP3 OH271576 10.388 2.953 0.512 0.2974 0.3379 -0.1648 5001TIP3 H171577 10.331 2.878 0.494 0.3160 0.4336 -0.6440 5001TIP3 H271578 10.407 2.947 0.605 1.7112 -1.2519 -0.5008 5002TIP3 OH271579 5.099 7.175 3.694 0.0919 0.3205 -0.0657 5002TIP3 H171580 5.168 7.237 3.672 -0.6578 1.4735 0.7027 5002TIP3 H271581 5.031 7.229 3.735 -0.8119 -0.9375 0.1435 5003TIP3 OH271582 1.723 9.314 8.491 0.4706 -0.2302 0.3324 5003TIP3 H171583 1.655 9.382 8.497 0.4168 -0.3352 1.1261 5003TIP3 H271584 1.759 9.324 8.403 1.0735 1.4187 0.7185 5004TIP3 OH271585 1.091 5.438 1.611 -0.2042 -0.0406 -0.0452 5004TIP3 H171586 1.184 5.437 1.630 -0.2337 -0.2403 0.0859 5004TIP3 H271587 1.053 5.496 1.677 0.1387 1.9694 -1.5236 5005TIP3 OH271588 6.134 2.774 1.852 0.1501 -0.1990 1.2139 5005TIP3 H171589 6.105 2.684 1.866 0.5228 -0.3367 1.1132 5005TIP3 H271590 6.129 2.815 1.938 -1.9227 0.2602 0.9300 5006TIP3 OH271591 6.150 1.240 1.497 -0.3604 -0.3689 0.2570 5006TIP3 H171592 6.056 1.250 1.482 -0.4103 -0.5749 0.4227 5006TIP3 H271593 6.170 1.303 1.566 0.0148 1.1348 -1.1423 5007TIP3 OH271594 10.944 5.385 10.849 -0.5411 0.0547 0.0943 5007TIP3 H171595 10.986 5.437 10.917 -0.1671 0.6210 -0.5540 5007TIP3 H271596 11.007 5.316 10.829 -0.7804 -0.2957 0.5295 5008TIP3 OH271597 11.220 3.489 0.936 -0.0188 0.1048 -0.1461 5008TIP3 H171598 11.253 3.403 0.964 -0.4619 -0.8862 -2.3969 5008TIP3 H271599 11.289 3.522 0.877 -0.8074 0.2672 -0.9993 5009TIP3 OH271600 5.015 8.698 9.338 -0.0508 -0.0469 -0.2478 5009TIP3 H171601 4.968 8.674 9.418 -1.2599 0.0058 -0.9275 5009TIP3 H271602 5.107 8.682 9.360 -0.3029 0.4061 1.3064 5010TIP3 OH271603 8.779 3.253 12.221 -0.4377 -0.4941 -0.3430 5010TIP3 H171604 8.698 3.280 12.264 0.0587 -1.4638 1.2668 5010TIP3 H271605 8.840 3.324 12.238 -0.2945 -0.7960 0.4495 5011TIP3 OH271606 1.304 4.893 3.778 -0.3752 0.3508 -0.0469 5011TIP3 H171607 1.228 4.943 3.749 0.7731 1.3870 -1.4035 5011TIP3 H271608 1.376 4.956 3.776 1.0877 -1.2972 -1.6380 5012TIP3 OH271609 4.452 1.647 4.252 0.3269 -0.0488 0.0604 5012TIP3 H171610 4.545 1.669 4.255 0.2885 -0.0297 1.8388 5012TIP3 H271611 4.411 1.701 4.319 -0.8401 -0.6933 -0.0915 5013TIP3 OH271612 3.170 1.761 3.881 -0.0755 0.1831 0.5815 5013TIP3 H171613 3.183 1.856 3.879 -0.4259 0.2241 0.1324 5013TIP3 H271614 3.098 1.746 3.820 0.2711 -0.4185 0.3213 5014TIP3 OH271615 6.638 9.251 9.863 -0.5658 0.1156 -0.3145 5014TIP3 H171616 6.548 9.261 9.832 -0.2954 -0.5474 -1.3341 5014TIP3 H271617 6.630 9.255 9.959 -1.6044 0.5823 -0.4021 5015TIP3 OH271618 2.143 7.168 10.670 -0.5304 0.4559 -0.5403 5015TIP3 H171619 2.156 7.084 10.626 -0.6643 0.2524 -0.1924 5015TIP3 H271620 2.230 7.209 10.669 0.0253 -0.5852 1.1326 5016TIP3 OH271621 3.232 10.694 0.060 -0.2965 0.3810 -0.1063 5016TIP3 H171622 3.295 10.690 0.132 -0.8083 1.4973 0.4323 5016TIP3 H271623 3.183 10.613 0.066 0.3424 0.0085 0.1633 5017TIP3 OH271624 1.974 3.297 11.588 -0.5075 -0.4917 0.6317 5017TIP3 H171625 1.994 3.212 11.627 0.5111 -0.3490 0.4397 5017TIP3 H271626 1.922 3.276 11.510 0.1852 -0.9786 0.2952 5018TIP3 OH271627 10.774 0.654 8.682 -0.3945 -0.1962 -0.3276 5018TIP3 H171628 10.827 0.581 8.714 0.5660 0.1285 -1.1317 5018TIP3 H271629 10.833 0.704 8.625 -0.7529 1.6593 0.8104 5019TIP3 OH271630 9.198 11.021 1.285 -0.1532 -0.0366 0.5546 5019TIP3 H171631 9.225 10.947 1.231 2.9984 1.2811 0.1007 5019TIP3 H271632 9.149 10.981 1.357 1.0414 -2.5489 0.1029 5020TIP3 OH271633 7.729 8.724 1.149 -0.3323 0.0861 -0.0825 5020TIP3 H171634 7.700 8.668 1.077 -2.9008 1.5251 -0.2956 5020TIP3 H271635 7.690 8.685 1.227 -1.4184 1.0223 -0.1260 5021TIP3 OH271636 4.195 10.344 0.070 0.5788 0.1617 0.2773 5021TIP3 H171637 4.198 10.438 0.089 -0.6970 0.1331 0.7476 5021TIP3 H271638 4.218 10.338 -0.023 1.3306 0.8672 0.4069 5022TIP3 OH271639 2.036 11.221 12.145 -0.3179 0.1909 0.2279 5022TIP3 H171640 1.953 11.175 12.159 -0.3908 0.0491 -0.6333 5022TIP3 H271641 2.104 11.157 12.165 -0.4111 0.4130 1.2818 5023TIP3 OH271642 4.586 11.413 9.581 -0.0544 0.2684 0.1623 5023TIP3 H171643 4.512 11.424 9.521 1.1553 0.2339 -1.4259 5023TIP3 H271644 4.663 11.434 9.528 1.0414 1.0418 1.9713 5024TIP3 OH271645 5.961 10.886 2.481 -0.2136 -0.0658 -0.1237 5024TIP3 H171646 5.964 10.948 2.408 2.9019 1.0501 0.7571 5024TIP3 H271647 5.907 10.929 2.547 -0.4339 0.3844 -0.5877 5025TIP3 OH271648 9.555 6.194 9.018 -0.5038 -0.1902 -0.0492 5025TIP3 H171649 9.613 6.173 8.945 -0.2969 -0.7768 0.2830 5025TIP3 H271650 9.483 6.132 9.011 -0.8490 0.2223 -0.1769 5026TIP3 OH271651 4.981 4.341 11.677 0.5738 -0.5508 0.2649 5026TIP3 H171652 5.070 4.308 11.690 0.0984 -1.1066 2.4221 5026TIP3 H271653 4.992 4.437 11.674 1.0087 -0.3777 3.6908 5027TIP3 OH271654 6.594 4.691 1.027 0.2224 -0.0171 0.2923 5027TIP3 H171655 6.536 4.758 1.064 0.4481 0.4360 -0.1688 5027TIP3 H271656 6.554 4.668 0.943 1.7682 1.7895 -1.0136 5028TIP3 OH271657 1.747 1.128 8.146 0.3294 0.1619 0.8020 5028TIP3 H171658 1.680 1.186 8.182 -0.5515 -0.6579 0.5446 5028TIP3 H271659 1.727 1.042 8.183 0.2649 -0.4127 -0.5065 5029TIP3 OH271660 6.955 10.436 12.268 -0.4817 -0.3328 0.1925 5029TIP3 H171661 6.942 10.345 12.243 0.3037 -0.1158 -1.0773 5029TIP3 H271662 6.989 10.431 12.358 -1.0414 -1.2490 0.3672 5030TIP3 OH271663 10.539 4.917 12.630 0.4115 -0.0823 0.0233 5030TIP3 H171664 10.617 4.890 12.678 0.6939 0.3747 -0.1735 5030TIP3 H271665 10.547 4.874 12.545 1.1683 1.0817 -0.5112 5031TIP3 OH271666 9.799 7.955 11.059 0.1056 -0.6382 -0.5029 5031TIP3 H171667 9.707 7.952 11.033 -0.2903 1.6414 0.3865 5031TIP3 H271668 9.824 8.047 11.046 1.7102 -0.8150 1.0330 5032TIP3 OH271669 9.321 4.608 8.674 -0.0258 0.2864 -0.0523 5032TIP3 H171670 9.261 4.586 8.746 0.8378 0.3815 0.7231 5032TIP3 H271671 9.316 4.533 8.615 -0.9502 0.3198 -0.0416 5033TIP3 OH271672 7.092 1.756 12.044 0.3654 0.9869 -0.1384 5033TIP3 H171673 7.042 1.687 12.087 4.0306 -0.8072 1.7429 5033TIP3 H271674 7.076 1.834 12.096 -0.4729 0.4673 0.4044 5034TIP3 OH271675 3.823 7.913 3.288 0.4654 -0.4418 0.3134 5034TIP3 H171676 3.889 7.937 3.353 -0.3784 0.4334 0.8815 5034TIP3 H271677 3.820 7.988 3.229 -0.1176 -0.4048 0.3860 5035TIP3 OH271678 6.344 1.537 2.586 0.3664 -0.1461 -0.5859 5035TIP3 H171679 6.337 1.569 2.496 -0.4453 0.7663 -0.2179 5035TIP3 H271680 6.435 1.552 2.611 0.4770 0.0360 -1.0924 5036TIP3 OH271681 4.078 7.676 1.259 0.3004 -0.2525 0.1949 5036TIP3 H171682 4.042 7.755 1.300 -1.4846 -1.0435 0.2091 5036TIP3 H271683 4.151 7.651 1.316 -0.2672 0.3408 1.2109 5037TIP3 OH271684 5.501 11.274 8.995 0.2622 -0.0359 0.2723 5037TIP3 H171685 5.556 11.352 9.003 0.5832 0.1556 -2.6528 5037TIP3 H271686 5.469 11.276 8.905 -1.4401 -2.1987 0.7348 5038TIP3 OH271687 11.309 6.219 11.940 0.0742 0.1603 -0.7611 5038TIP3 H171688 11.284 6.221 12.033 0.5113 1.8307 -0.6484 5038TIP3 H271689 11.228 6.194 11.895 -0.6685 1.1755 -0.0546 5039TIP3 OH271690 10.352 0.262 12.818 0.6456 0.1042 -0.7896 5039TIP3 H171691 10.257 0.248 12.823 0.5789 0.5138 -0.8732 5039TIP3 H271692 10.390 0.180 12.849 0.2611 0.1879 -0.0623 5040TIP3 OH271693 11.415 2.780 12.431 0.0619 0.0029 -0.5266 5040TIP3 H171694 11.324 2.793 12.402 0.2848 -0.4576 -1.4501 5040TIP3 H271695 11.466 2.837 12.374 0.4034 -0.0830 -0.3061 5041TIP3 OH271696 8.537 4.933 9.647 0.1071 0.4128 -0.0345 5041TIP3 H171697 8.617 4.917 9.698 -0.0407 -0.2649 -0.0095 5041TIP3 H271698 8.569 4.971 9.564 0.4490 0.2151 0.0052 5042TIP3 OH271699 1.063 11.132 11.160 0.1419 0.2085 -0.2116 5042TIP3 H171700 1.021 11.047 11.160 0.3547 0.1018 -0.1293 5042TIP3 H271701 1.135 11.123 11.222 -0.4511 0.7486 0.5799 5043TIP3 OH271702 7.311 8.478 2.412 0.8793 0.1357 0.4133 5043TIP3 H171703 7.269 8.533 2.478 -2.1739 -0.5046 -0.8313 5043TIP3 H271704 7.300 8.526 2.330 -0.2593 -1.4696 -0.4195 5044TIP3 OH271705 1.705 9.835 2.113 -0.0261 -0.3165 -0.1032 5044TIP3 H171706 1.636 9.774 2.140 0.7273 -1.0650 0.1580 5044TIP3 H271707 1.690 9.848 2.019 -0.9563 0.1058 0.0868 5045TIP3 OH271708 0.935 1.717 2.453 -0.4997 -0.0705 0.0525 5045TIP3 H171709 0.844 1.713 2.424 -0.9537 0.7931 1.2615 5045TIP3 H271710 0.931 1.757 2.540 1.0352 -0.0099 0.1298 5046TIP3 OH271711 1.861 6.861 11.839 -0.6951 0.0700 0.2693 5046TIP3 H171712 1.926 6.894 11.776 -1.5712 -0.2937 -0.8629 5046TIP3 H271713 1.913 6.827 11.912 0.3166 1.4497 0.2288 5047TIP3 OH271714 4.266 7.470 0.417 0.3409 -0.3035 -0.3025 5047TIP3 H171715 4.266 7.385 0.463 1.2946 -0.7606 -1.1149 5047TIP3 H271716 4.275 7.447 0.325 1.5768 0.7107 -0.4544 5048TIP3 OH271717 6.893 10.064 3.933 -0.1730 -0.4545 -0.0737 5048TIP3 H171718 6.913 10.112 3.853 0.1762 -0.0436 0.2582 5048TIP3 H271719 6.802 10.036 3.922 -0.9802 1.7732 0.4636 5049TIP3 OH271720 5.826 0.548 11.325 0.3619 0.0886 -0.2751 5049TIP3 H171721 5.772 0.537 11.403 1.2010 -0.0826 0.2998 5049TIP3 H271722 5.823 0.641 11.306 -1.4142 -0.1226 -1.2076 5050TIP3 OH271723 4.368 2.836 0.876 -0.3213 0.5703 0.1687 5050TIP3 H171724 4.398 2.830 0.785 1.4031 -0.0773 0.7278 5050TIP3 H271725 4.395 2.753 0.915 1.0968 1.7292 1.8199 5051TIP3 OH271726 6.422 7.624 11.494 0.4212 -0.6258 0.1447 5051TIP3 H171727 6.328 7.646 11.492 0.4306 -0.2414 1.9710 5051TIP3 H271728 6.464 7.693 11.444 -0.2666 -0.7820 -0.6670 5052TIP3 OH271729 8.667 6.176 2.997 0.7562 -0.3266 -0.0591 5052TIP3 H171730 8.629 6.164 2.910 0.5133 -0.1094 0.0146 5052TIP3 H271731 8.690 6.269 3.001 0.5533 -0.2849 0.1906 5053TIP3 OH271732 0.759 10.848 1.325 0.4260 -0.0281 0.5314 5053TIP3 H171733 0.742 10.781 1.258 0.6081 0.6624 -0.2256 5053TIP3 H271734 0.673 10.885 1.344 0.3626 -0.2843 0.7357 5054TIP3 OH271735 0.423 10.952 3.098 0.2107 -0.1122 0.6960 5054TIP3 H171736 0.416 10.866 3.058 1.3149 0.3107 -0.4874 5054TIP3 H271737 0.385 11.012 3.034 -1.3344 0.2252 1.8741 5055TIP3 OH271738 9.473 3.435 11.912 -0.2797 0.0408 0.4244 5055TIP3 H171739 9.519 3.438 11.828 0.3807 1.4417 0.8098 5055TIP3 H271740 9.528 3.381 11.968 -1.6920 -2.5767 -0.5467 5056TIP3 OH271741 2.527 2.706 1.639 0.1124 0.1367 0.8052 5056TIP3 H171742 2.456 2.733 1.580 1.1853 0.7856 -0.2406 5056TIP3 H271743 2.589 2.779 1.637 0.7323 -0.3403 1.8322 5057TIP3 OH271744 5.322 8.961 2.988 0.2649 0.2086 -0.2381 5057TIP3 H171745 5.353 9.048 3.012 -1.6584 1.0765 -0.7013 5057TIP3 H271746 5.375 8.901 3.040 -0.3007 1.7780 2.3092 5058TIP3 OH271747 8.831 10.124 1.388 -0.0622 0.0697 -0.0431 5058TIP3 H171748 8.925 10.112 1.379 -0.2389 -2.6811 0.8591 5058TIP3 H271749 8.793 10.039 1.365 -2.1666 0.4313 1.7248 5059TIP3 OH271750 0.961 9.428 10.388 0.4488 0.3429 -0.2652 5059TIP3 H171751 1.033 9.382 10.431 0.9015 1.6624 0.4286 5059TIP3 H271752 0.948 9.380 10.306 3.0887 0.8630 -1.1023 5060TIP3 OH271753 7.687 8.530 0.900 0.2158 -0.1497 0.3386 5060TIP3 H171754 7.707 8.541 0.807 1.4544 -0.2348 0.5666 5060TIP3 H271755 7.712 8.440 0.918 2.9872 0.7068 1.3887 5061TIP3 OH271756 8.721 4.253 2.213 0.0615 -0.1373 0.6041 5061TIP3 H171757 8.779 4.245 2.289 -1.6742 -1.5873 1.8538 5061TIP3 H271758 8.694 4.164 2.194 -1.5065 0.4612 -0.1488 5062TIP3 OH271759 0.376 6.738 3.531 0.0960 0.0507 0.1606 5062TIP3 H171760 0.312 6.751 3.461 0.4847 0.0881 -0.1891 5062TIP3 H271761 0.355 6.806 3.595 -0.4791 -0.2003 0.2447 5063TIP3 OH271762 8.206 4.016 8.814 -0.2916 0.0764 -0.4605 5063TIP3 H171763 8.121 4.021 8.858 -0.3476 0.5706 -0.6265 5063TIP3 H271764 8.191 4.052 8.727 0.4605 1.8308 0.0813 5064TIP3 OH271765 0.842 5.127 4.619 0.3636 0.5274 0.0977 5064TIP3 H171766 0.753 5.148 4.646 0.5187 -0.2347 1.2662 5064TIP3 H271767 0.898 5.188 4.667 0.6273 -0.7200 1.4674 5065TIP3 OH271768 11.592 0.167 2.018 0.5846 0.2355 -0.5101 5065TIP3 H171769 11.651 0.238 2.043 0.9206 -0.3550 0.4311 5065TIP3 H271770 11.584 0.114 2.097 -1.5985 0.5547 -0.4623 5066TIP3 OH271771 5.268 0.387 0.385 0.4617 -0.0914 -0.3898 5066TIP3 H171772 5.291 0.477 0.407 0.8700 -0.1152 -0.7097 5066TIP3 H271773 5.338 0.334 0.425 1.8591 -0.0662 -2.6442 5067TIP3 OH271774 4.071 4.807 1.867 -0.2583 -0.6993 0.2613 5067TIP3 H171775 4.166 4.817 1.870 -0.3948 0.7099 0.5176 5067TIP3 H271776 4.051 4.793 1.774 0.1252 -0.1669 0.0973 5068TIP3 OH271777 2.538 8.752 0.825 -0.1498 -0.3724 0.6814 5068TIP3 H171778 2.623 8.765 0.784 -0.1379 1.1968 1.1124 5068TIP3 H271779 2.551 8.779 0.916 -1.3134 0.8456 0.5298 5069TIP3 OH271780 0.061 1.038 9.963 -0.4912 0.5697 -0.4821 5069TIP3 H171781 0.063 1.020 10.057 -4.0349 0.9673 -0.1967 5069TIP3 H271782 0.065 0.952 9.922 -1.4449 0.1715 0.2009 5070TIP3 OH271783 7.586 9.022 9.067 -0.2413 0.0967 -0.4158 5070TIP3 H171784 7.594 8.953 9.133 -0.5066 -0.7040 -1.2073 5070TIP3 H271785 7.491 9.037 9.060 -0.3578 -1.1204 -1.9054 5071TIP3 OH271786 2.913 9.112 12.704 -0.0469 0.4611 -0.1959 5071TIP3 H171787 2.880 9.168 12.775 0.2735 -0.0347 0.3543 5071TIP3 H271788 3.008 9.107 12.719 -0.3017 -2.0187 1.1217 5072TIP3 OH271789 1.341 3.249 0.230 0.1454 0.2828 0.0234 5072TIP3 H171790 1.389 3.234 0.311 1.5259 -1.3552 -1.0299 5072TIP3 H271791 1.249 3.242 0.255 0.5670 -1.8765 1.1596 5073TIP3 OH271792 5.506 8.202 1.794 0.0587 1.0001 0.6481 5073TIP3 H171793 5.459 8.144 1.854 -0.4989 2.3004 1.5054 5073TIP3 H271794 5.596 8.170 1.797 -0.8574 -2.3993 -2.0655 5074TIP3 OH271795 6.607 1.706 0.884 -0.2515 0.0927 0.3233 5074TIP3 H171796 6.536 1.761 0.916 -0.9153 -0.8761 0.5476 5074TIP3 H271797 6.673 1.709 0.953 0.2291 1.5277 -0.1741 5075TIP3 OH271798 8.603 9.212 11.985 0.5178 0.2898 -0.4313 5075TIP3 H171799 8.666 9.264 11.934 1.2109 -0.7379 -0.6570 5075TIP3 H271800 8.641 9.208 12.073 1.9103 -2.0411 -1.0341 5076TIP3 OH271801 3.283 1.884 9.914 0.1813 -0.1047 -0.4111 5076TIP3 H171802 3.253 1.856 10.000 0.6314 1.6378 0.3432 5076TIP3 H271803 3.241 1.969 9.900 1.0094 0.1620 -1.4022 5077TIP3 OH271804 4.780 2.580 7.981 -0.3316 0.1800 0.5018 5077TIP3 H171805 4.851 2.623 7.933 1.1395 -2.3424 0.2289 5077TIP3 H271806 4.819 2.557 8.066 -0.9059 -0.8966 0.4982 5078TIP3 OH271807 5.387 10.278 10.848 -0.0220 0.3765 -0.5228 5078TIP3 H171808 5.395 10.298 10.755 0.6354 -1.0091 -0.8048 5078TIP3 H271809 5.304 10.231 10.855 -0.1449 0.6159 -0.3907 5079TIP3 OH271810 6.470 8.720 1.387 -0.3962 -0.3106 -0.4229 5079TIP3 H171811 6.389 8.764 1.412 -0.9646 0.1929 -2.8197 5079TIP3 H271812 6.539 8.765 1.435 -1.4212 -0.1104 0.9197 5080TIP3 OH271813 11.558 6.414 3.107 -0.4061 0.0552 -0.0872 5080TIP3 H171814 11.623 6.398 3.039 0.0742 1.6894 -0.0687 5080TIP3 H271815 11.599 6.381 3.187 -1.5771 -3.2566 -0.6945 5081TIP3 OH271816 5.588 0.039 12.000 0.3424 0.5335 0.1636 5081TIP3 H171817 5.574 0.108 12.065 0.4550 -0.5700 1.4097 5081TIP3 H271818 5.500 0.014 11.972 0.0242 -1.3072 2.4808 5082TIP3 OH271819 3.426 1.899 4.072 -0.0945 0.5004 0.1051 5082TIP3 H171820 3.507 1.857 4.045 -0.3424 -0.4992 0.8831 5082TIP3 H271821 3.429 1.986 4.031 -0.0222 -0.5894 -2.3402 5083TIP3 OH271822 9.662 10.148 1.449 0.0914 -0.2433 0.1403 5083TIP3 H171823 9.730 10.155 1.515 0.2829 0.2410 -0.1021 5083TIP3 H271824 9.623 10.235 1.446 -0.1566 -0.3615 -0.1308 5084TIP3 OH271825 3.082 4.068 10.373 0.6503 0.5918 -0.0432 5084TIP3 H171826 3.114 4.027 10.293 1.9938 0.3052 0.6163 5084TIP3 H271827 3.123 4.018 10.444 -1.5803 -0.0481 0.8830 5085TIP3 OH271828 5.587 10.359 9.351 0.3307 0.0378 0.2460 5085TIP3 H171829 5.591 10.292 9.420 -1.0310 -1.5749 -1.1462 5085TIP3 H271830 5.496 10.389 9.353 -0.0021 -0.7413 -1.4173 5086TIP3 OH271831 2.319 7.885 10.182 -0.1589 -0.9595 0.0946 5086TIP3 H171832 2.305 7.814 10.244 -0.5318 -0.9643 0.0070 5086TIP3 H271833 2.393 7.856 10.129 1.0304 -0.3837 1.3704 5087TIP3 OH271834 2.657 0.706 11.232 -0.0466 0.1687 0.0485 5087TIP3 H171835 2.703 0.699 11.149 0.1238 -1.5395 0.2613 5087TIP3 H271836 2.689 0.633 11.284 -0.3922 1.0168 1.5193 5088TIP3 OH271837 4.803 10.856 11.969 0.2899 0.0831 0.7967 5088TIP3 H171838 4.862 10.791 11.931 -1.7983 -1.9916 0.9079 5088TIP3 H271839 4.759 10.810 12.040 -1.7375 1.4194 0.4915 5089TIP3 OH271840 8.818 7.521 8.632 0.2788 0.3396 0.3252 5089TIP3 H171841 8.757 7.514 8.705 -0.2913 -0.3392 -0.2018 5089TIP3 H271842 8.802 7.442 8.579 -0.0047 1.2774 -1.0482 5090TIP3 OH271843 4.521 4.272 1.241 0.6835 -0.0731 0.4285 5090TIP3 H171844 4.520 4.354 1.191 0.3637 0.1211 0.7445 5090TIP3 H271845 4.479 4.294 1.323 -1.0756 -1.0007 -0.1746 5091TIP3 OH271846 2.216 7.524 2.858 0.1118 0.4808 0.8552 5091TIP3 H171847 2.278 7.581 2.814 2.5526 -3.0596 -0.7390 5091TIP3 H271848 2.139 7.525 2.802 1.4454 -0.4102 -1.0775 5092TIP3 OH271849 9.940 4.618 12.826 -0.5233 0.0406 0.0499 5092TIP3 H171850 10.028 4.603 12.792 -0.2590 -0.0296 0.7331 5092TIP3 H271851 9.884 4.621 12.749 -0.0577 -0.8558 -0.3412 5093TIP3 OH271852 6.172 0.684 3.259 -0.0254 0.0779 -0.2377 5093TIP3 H171853 6.242 0.622 3.282 -0.0346 -0.8183 -2.4544 5093TIP3 H271854 6.204 0.768 3.293 1.0461 -0.7173 0.8251 5094TIP3 OH271855 10.671 7.616 0.492 0.0735 0.7347 -0.3689 5094TIP3 H171856 10.611 7.553 0.453 -0.2206 0.8924 -0.1780 5094TIP3 H271857 10.741 7.563 0.530 0.6864 0.6035 -1.6175 5095TIP3 OH271858 6.667 10.163 9.866 -0.4335 0.3350 0.0189 5095TIP3 H171859 6.632 10.118 9.789 -0.2797 1.5565 -0.7982 5095TIP3 H271860 6.760 10.142 9.866 -0.1750 1.3865 -0.9203 5096TIP3 OH271861 1.304 7.535 2.413 -0.0338 -0.6113 0.1521 5096TIP3 H171862 1.389 7.491 2.405 -1.2519 -2.9350 -0.9475 5096TIP3 H271863 1.271 7.509 2.499 -0.5066 -1.3904 -0.2611 5097TIP3 OH271864 11.406 8.741 2.792 -1.0475 0.2848 -0.4523 5097TIP3 H171865 11.368 8.694 2.718 -1.1924 -0.6976 0.2229 5097TIP3 H271866 11.331 8.772 2.842 -0.9594 0.1481 -0.2320 5098TIP3 OH271867 1.842 9.078 9.102 -0.0222 -0.2703 0.3087 5098TIP3 H171868 1.821 9.013 9.168 -1.6871 -0.0980 -0.0070 5098TIP3 H271869 1.931 9.106 9.123 -0.8853 0.6354 3.1918 5099TIP3 OH271870 3.989 0.142 10.600 -0.0048 0.1814 -0.0241 5099TIP3 H171871 3.969 0.110 10.688 -0.6667 -2.7525 -1.1088 5099TIP3 H271872 3.911 0.191 10.574 0.2199 1.1240 0.9923 5100TIP3 OH271873 3.744 3.189 3.311 -0.1282 0.4977 0.1673 5100TIP3 H171874 3.719 3.182 3.219 -1.2468 2.0991 0.3015 5100TIP3 H271875 3.662 3.178 3.359 0.0751 1.6965 0.8431 5101TIP3 OH271876 11.534 0.651 1.988 -0.0207 0.3834 0.3635 5101TIP3 H171877 11.545 0.708 2.065 -0.6416 -1.3932 1.8445 5101TIP3 H271878 11.442 0.662 1.963 -0.7206 -1.3879 1.9220 5102TIP3 OH271879 3.648 11.068 2.213 -0.1941 -0.3516 0.0555 5102TIP3 H171880 3.563 11.071 2.257 0.3104 -0.6521 1.0891 5102TIP3 H271881 3.677 10.977 2.225 0.2795 -0.2471 -0.2768 5103TIP3 OH271882 5.752 2.297 12.655 -0.1786 0.8854 0.1340 5103TIP3 H171883 5.696 2.316 12.730 -0.6292 0.4341 -0.0777 5103TIP3 H271884 5.828 2.354 12.666 0.2689 0.0831 1.4868 5104TIP3 OH271885 10.783 0.816 3.432 0.4883 -0.5327 0.0276 5104TIP3 H171886 10.834 0.736 3.438 -1.0254 -1.5622 -0.1989 5104TIP3 H271887 10.823 0.866 3.362 4.2916 1.1005 3.0031 5105TIP3 OH271888 3.652 0.133 3.022 -0.4993 0.2342 -0.4474 5105TIP3 H171889 3.668 0.182 3.103 -0.7424 -1.8458 0.9681 5105TIP3 H271890 3.578 0.177 2.981 -0.7432 1.0066 0.7784 5106TIP3 OH271891 1.274 7.088 0.713 -0.1736 -0.1943 0.3780 5106TIP3 H171892 1.207 7.047 0.768 -1.2830 -0.5871 -1.2046 5106TIP3 H271893 1.331 7.133 0.775 -0.6852 -1.5864 1.9403 5107TIP3 OH271894 10.193 2.465 8.050 0.2574 0.7168 0.7355 5107TIP3 H171895 10.131 2.418 8.106 -0.3279 0.2351 -0.2947 5107TIP3 H271896 10.138 2.525 8.000 0.3910 -0.7277 -1.2377 5108TIP3 OH271897 0.995 4.857 1.566 -0.1801 0.6381 -0.1981 5108TIP3 H171898 1.032 4.770 1.549 0.7826 1.1084 -0.6059 5108TIP3 H271899 0.943 4.876 1.488 1.7691 1.5139 -1.3655 5109TIP3 OH271900 3.094 5.797 0.207 -0.2164 0.1414 -0.0638 5109TIP3 H171901 3.085 5.891 0.217 1.2791 0.3441 -0.3980 5109TIP3 H271902 3.186 5.783 0.187 -0.4363 -1.3834 -0.1867 5110TIP3 OH271903 8.176 0.754 3.892 -0.1001 0.0857 0.4963 5110TIP3 H171904 8.229 0.721 3.820 1.2985 -1.7350 2.2608 5110TIP3 H271905 8.222 0.832 3.922 -0.9421 1.1377 -0.7759 5111TIP3 OH271906 4.017 2.871 3.931 0.4368 -0.4392 0.1702 5111TIP3 H171907 3.976 2.956 3.946 -0.2046 -0.4135 -1.5166 5111TIP3 H271908 4.106 2.881 3.966 0.4364 0.9783 -0.1696 5112TIP3 OH271909 4.403 4.140 0.155 0.4319 -0.2465 0.2349 5112TIP3 H171910 4.323 4.190 0.139 0.2172 -0.8275 -0.6181 5112TIP3 H271911 4.466 4.175 0.091 0.0308 -1.5756 -0.9526 5113TIP3 OH271912 8.237 6.244 0.483 0.0740 0.4192 0.1505 5113TIP3 H171913 8.261 6.336 0.468 2.9040 -0.3674 -0.7159 5113TIP3 H271914 8.205 6.214 0.398 -4.0194 1.3017 1.1590 5114TIP3 OH271915 6.963 6.291 3.066 -0.4783 -0.3430 0.7387 5114TIP3 H171916 7.000 6.253 3.145 -0.1757 -0.2289 0.6522 5114TIP3 H271917 6.868 6.277 3.075 -0.4148 -0.6497 0.9485 5115TIP3 OH271918 9.693 0.522 11.990 0.1305 -0.2531 -0.2100 5115TIP3 H171919 9.660 0.581 12.058 -0.7279 1.1890 -1.7959 5115TIP3 H271920 9.615 0.489 11.946 0.6464 1.1771 -2.3588 5116TIP3 OH271921 5.247 4.621 0.057 -0.3023 -0.1709 0.2553 5116TIP3 H171922 5.188 4.691 0.085 -2.1694 -1.5125 -0.0756 5116TIP3 H271923 5.254 4.564 0.134 -2.7553 -2.1109 -0.8239 5117TIP3 OH271924 11.491 2.013 0.011 -0.6065 -0.2240 -0.4485 5117TIP3 H171925 11.415 1.957 -0.001 -0.1017 -1.0925 0.3264 5117TIP3 H271926 11.566 1.956 -0.003 -0.0832 0.1357 0.7954 5118TIP3 OH271927 9.087 2.647 0.081 -0.3088 0.0946 -0.2771 5118TIP3 H171928 9.043 2.731 0.075 1.6096 1.1615 -0.2135 5118TIP3 H271929 9.157 2.652 0.017 -0.1268 -1.4446 -0.2336 5119TIP3 OH271930 0.949 0.229 3.396 -0.0876 -0.0925 0.4612 5119TIP3 H171931 0.904 0.248 3.313 -0.0778 1.4058 0.7734 5119TIP3 H271932 1.033 0.192 3.369 0.3185 1.2870 -0.2529 5120TIP3 OH271933 9.945 8.178 10.328 0.3242 -0.1689 0.0678 5120TIP3 H171934 9.889 8.192 10.252 -0.7754 1.4849 1.1268 5120TIP3 H271935 9.884 8.162 10.400 1.2633 0.3625 1.0018 5121TIP3 OH271936 6.926 7.626 10.479 0.6663 -0.3855 0.2274 5121TIP3 H171937 6.911 7.571 10.556 1.5047 -1.2355 -0.1896 5121TIP3 H271938 6.886 7.710 10.501 -1.4128 -1.3989 0.5414 5122TIP3 OH271939 10.137 8.666 2.325 0.0405 -1.1216 -0.0347 5122TIP3 H171940 10.143 8.739 2.387 -1.9824 0.2939 -1.3336 5122TIP3 H271941 10.048 8.632 2.338 -0.1305 -1.3186 -1.5404 5123TIP3 OH271942 1.799 8.533 10.066 -0.1611 -0.2172 0.1902 5123TIP3 H171943 1.714 8.570 10.089 0.3910 1.6767 -0.5954 5123TIP3 H271944 1.779 8.446 10.031 -1.5845 -0.4651 1.5395 5124TIP3 OH271945 9.537 9.412 9.863 -0.3263 -0.0026 0.0481 5124TIP3 H171946 9.557 9.406 9.770 -1.2561 1.8198 -0.3118 5124TIP3 H271947 9.455 9.364 9.872 0.3306 -1.1464 0.1697 5125TIP3 OH271948 5.243 5.468 12.275 -0.5000 -0.2648 -0.0965 5125TIP3 H171949 5.335 5.457 12.297 0.0396 1.0348 -1.5445 5125TIP3 H271950 5.237 5.555 12.236 -1.8092 -1.3892 -2.6202 5126TIP3 OH271951 9.515 4.663 9.263 -0.2832 0.7679 0.2207 5126TIP3 H171952 9.520 4.615 9.180 -1.2324 -1.0814 1.1431 5126TIP3 H271953 9.491 4.752 9.238 -0.3097 0.3150 -1.5079 5127TIP3 OH271954 2.836 8.046 12.295 -0.6276 -0.0812 0.3482 5127TIP3 H171955 2.778 8.120 12.310 -0.0844 0.4638 -0.1785 5127TIP3 H271956 2.836 7.998 12.378 -0.0353 1.1846 1.1131 5128TIP3 OH271957 8.402 7.909 10.003 -0.2853 0.2206 -0.3122 5128TIP3 H171958 8.396 7.936 10.095 -2.5113 3.7041 -1.2877 5128TIP3 H271959 8.427 7.989 9.956 0.5158 -1.3830 -2.8111 5129TIP3 OH271960 1.168 2.857 0.154 -0.4867 0.5110 -0.0527 5129TIP3 H171961 1.241 2.827 0.099 -0.2234 0.3086 0.4059 5129TIP3 H271962 1.095 2.800 0.132 0.0242 -0.5197 0.8567 5130TIP3 OH271963 9.611 0.810 1.645 0.1465 -0.0217 -0.1186 5130TIP3 H171964 9.632 0.904 1.648 0.3026 -0.0857 1.6756 5130TIP3 H271965 9.660 0.777 1.569 0.5992 1.2253 -0.3904 5131TIP3 OH271966 2.481 11.827 12.404 -0.2175 -0.0635 -0.0543 5131TIP3 H171967 2.540 11.877 12.460 -0.9265 0.4201 0.2695 5131TIP3 H271968 2.519 11.834 12.316 0.5309 -0.2677 0.2437 5132TIP3 OH271969 10.644 10.168 11.468 -0.4821 -0.5239 0.0896 5132TIP3 H171970 10.685 10.252 11.490 -3.1961 1.1702 -0.8654 5132TIP3 H271971 10.710 10.123 11.415 0.7585 1.3629 -0.0600 5133TIP3 OH271972 2.988 0.313 1.065 0.3166 -0.8608 0.4084 5133TIP3 H171973 2.949 0.336 1.150 0.1741 -0.2285 0.1764 5133TIP3 H271974 3.013 0.221 1.074 -1.1318 -1.2544 0.6059 5134TIP3 OH271975 10.891 5.268 12.072 0.4289 0.4053 -0.0170 5134TIP3 H171976 10.858 5.251 12.161 1.4151 1.6948 0.6407 5134TIP3 H271977 10.902 5.182 12.033 2.0377 -0.3416 1.8998 5135TIP3 OH271978 2.378 7.399 0.434 0.0138 0.4682 0.1277 5135TIP3 H171979 2.470 7.422 0.450 -0.1197 0.6328 0.6946 5135TIP3 H271980 2.332 7.430 0.513 -0.4009 -0.3389 0.2107 5136TIP3 OH271981 10.836 2.439 11.547 0.5850 0.2899 0.2066 5136TIP3 H171982 10.858 2.530 11.568 0.3421 0.8310 -1.7115 5136TIP3 H271983 10.910 2.388 11.580 1.6687 1.4000 -0.4365 5137TIP3 OH271984 4.470 4.307 8.915 -0.3540 -0.1425 -0.2496 5137TIP3 H171985 4.549 4.361 8.923 -0.0430 -0.4125 -1.2672 5137TIP3 H271986 4.489 4.248 8.843 -2.0280 0.7535 -1.5142 5138TIP3 OH271987 3.416 1.284 3.803 -0.4186 0.0084 -0.3467 5138TIP3 H171988 3.390 1.362 3.852 -3.2793 -1.0642 0.0308 5138TIP3 H271989 3.422 1.315 3.712 -4.2794 0.2730 -0.6749 5139TIP3 OH271990 10.533 0.900 1.042 0.1636 -0.1824 -0.4019 5139TIP3 H171991 10.540 0.838 1.115 -1.1268 1.1877 0.9550 5139TIP3 H271992 10.447 0.881 1.003 -0.4451 0.9671 0.3033 5140TIP3 OH271993 10.354 3.722 8.574 -0.5425 0.5882 -0.2363 5140TIP3 H171994 10.429 3.668 8.549 -0.3865 0.8899 -0.4269 5140TIP3 H271995 10.372 3.747 8.665 -1.0995 -0.4913 0.1859 5141TIP3 OH271996 8.713 3.824 4.200 0.4929 0.3587 0.3530 5141TIP3 H171997 8.773 3.850 4.270 1.0295 3.4465 -1.0844 5141TIP3 H271998 8.636 3.879 4.212 0.1185 0.1103 -0.7822 5142TIP3 OH271999 11.818 10.488 1.114 1.2785 -0.4572 0.7123 5142TIP3 H172000 11.792 10.430 1.042 1.7177 0.4283 -0.1858 5142TIP3 H272001 11.861 10.430 1.177 1.5687 -1.1395 -0.0911 5143TIP3 OH272002 2.589 1.548 11.116 0.3735 -0.1035 0.7329 5143TIP3 H172003 2.678 1.519 11.134 0.5558 0.1945 0.3140 5143TIP3 H272004 2.558 1.491 11.046 0.2147 -0.2347 0.9065 5144TIP3 OH272005 1.278 2.316 2.748 0.4281 -0.0090 0.6079 5144TIP3 H172006 1.276 2.406 2.718 -1.9467 0.2561 1.2971 5144TIP3 H272007 1.306 2.321 2.839 2.6286 -0.2732 -0.0042 5145TIP3 OH272008 10.304 4.727 2.398 0.1169 -0.2885 0.2112 5145TIP3 H172009 10.271 4.638 2.382 -0.3349 -0.1970 0.6235 5145TIP3 H272010 10.393 4.726 2.362 0.5911 -1.2827 1.3602 5146TIP3 OH272011 1.176 6.997 10.124 0.2586 0.2783 0.1906 5146TIP3 H172012 1.132 7.022 10.205 0.1088 -2.9888 1.2714 5146TIP3 H272013 1.112 6.945 10.077 0.9817 0.5723 -1.1684 5147TIP3 OH272014 9.971 1.627 3.777 0.6324 -0.1985 -0.6498 5147TIP3 H172015 10.064 1.647 3.786 0.2808 1.2285 0.1741 5147TIP3 H272016 9.942 1.609 3.867 0.5074 -2.7007 -1.1224 5148TIP3 OH272017 2.076 3.677 8.255 0.2167 -0.2270 0.2294 5148TIP3 H172018 2.082 3.634 8.169 -0.9829 1.0094 -0.5115 5148TIP3 H272019 2.053 3.767 8.235 1.8757 0.6137 1.7861 5149TIP3 OH272020 5.432 0.824 9.456 -0.5231 -0.4522 0.2137 5149TIP3 H172021 5.363 0.788 9.512 1.6016 -1.8870 2.0897 5149TIP3 H272022 5.470 0.895 9.508 -0.4464 0.2132 -0.7300 5150TIP3 OH272023 11.557 7.827 4.508 0.2513 0.2977 0.2295 5150TIP3 H172024 11.560 7.922 4.519 -0.9669 0.3836 -0.1041 5150TIP3 H272025 11.649 7.800 4.515 0.9754 1.7782 -2.3013 5151TIP3 OH272026 2.215 5.921 10.747 0.4197 0.2477 0.4381 5151TIP3 H172027 2.250 5.836 10.774 0.2441 0.3577 1.0115 5151TIP3 H272028 2.176 5.958 10.826 -1.7134 -0.2147 -0.3410 5152TIP3 OH272029 8.510 3.480 9.624 0.2888 -0.2668 0.0849 5152TIP3 H172030 8.568 3.426 9.679 1.3217 0.0671 -0.6337 5152TIP3 H272031 8.468 3.418 9.565 0.1775 -0.4817 0.3926 5153TIP3 OH272032 8.248 7.950 3.074 0.0884 0.0113 -0.2563 5153TIP3 H172033 8.236 7.997 3.156 0.2430 -0.5329 0.0816 5153TIP3 H272034 8.301 7.874 3.097 0.0332 -0.2130 -0.8388 5154TIP3 OH272035 5.386 4.171 7.743 0.2064 0.4086 -0.3563 5154TIP3 H172036 5.411 4.219 7.822 0.2405 -0.6224 0.2621 5154TIP3 H272037 5.351 4.239 7.685 -0.2028 1.1218 0.6899 5155TIP3 OH272038 2.652 3.711 2.833 -0.2367 0.0486 -0.2680 5155TIP3 H172039 2.569 3.711 2.784 -1.3662 -0.3759 1.5545 5155TIP3 H272040 2.660 3.801 2.865 -1.0674 -0.3747 1.2200 5156TIP3 OH272041 9.996 4.458 4.909 -0.2086 -0.1303 0.2558 5156TIP3 H172042 10.067 4.442 4.971 -0.4861 -0.4255 0.4988 5156TIP3 H272043 9.967 4.371 4.883 -0.4864 -0.0091 0.1615 5157TIP3 OH272044 11.615 0.015 1.412 -0.4503 0.4102 -0.1400 5157TIP3 H172045 11.607 0.109 1.396 -2.2311 0.4139 0.5400 5157TIP3 H272046 11.613 0.007 1.508 1.7095 -0.2056 -0.0886 5158TIP3 OH272047 6.638 9.240 11.145 0.1761 -0.5214 -0.5546 5158TIP3 H172048 6.652 9.186 11.068 -0.4159 -0.3249 -0.8023 5158TIP3 H272049 6.666 9.185 11.219 0.9930 -0.6133 -0.9220 5159TIP3 OH272050 2.554 3.799 1.987 -0.0857 -0.7343 0.1474 5159TIP3 H172051 2.480 3.767 2.039 0.4593 -0.8074 0.9010 5159TIP3 H272052 2.579 3.724 1.933 -0.7650 -0.6054 -0.3574 5160TIP3 OH272053 8.627 7.515 9.100 -0.1392 0.0865 -0.0015 5160TIP3 H172054 8.678 7.467 9.034 -2.0360 -0.8007 -0.9042 5160TIP3 H272055 8.594 7.447 9.159 -1.1447 0.5028 -0.0645 5161TIP3 OH272056 0.176 0.691 1.303 -0.4200 0.8817 0.0914 5161TIP3 H172057 0.218 0.769 1.266 -0.3792 0.4357 -0.8270 5161TIP3 H272058 0.092 0.685 1.258 -0.8278 0.9071 0.8290 5162TIP3 OH272059 6.179 3.803 11.286 -0.2128 -0.1283 -0.3357 5162TIP3 H172060 6.167 3.764 11.372 -0.0993 2.5323 0.9870 5162TIP3 H272061 6.125 3.882 11.288 -0.8707 -0.4189 -3.0388 5163TIP3 OH272062 6.677 2.242 11.535 0.2592 0.0880 -0.1628 5163TIP3 H172063 6.770 2.263 11.523 0.2966 -0.6740 -1.3206 5163TIP3 H272064 6.641 2.239 11.447 -1.1443 1.4761 0.3111 5164TIP3 OH272065 8.201 2.796 2.140 0.1351 -0.1548 0.5452 5164TIP3 H172066 8.244 2.881 2.143 2.8895 -1.4503 0.9570 5164TIP3 H272067 8.186 2.774 2.232 1.1407 -0.8597 0.5608 5165TIP3 OH272068 9.684 11.236 2.817 0.0063 -0.0928 -0.6355 5165TIP3 H172069 9.633 11.315 2.836 -1.0846 -0.8670 -0.2678 5165TIP3 H272070 9.763 11.246 2.870 -0.3166 0.5449 -0.2507 5166TIP3 OH272071 0.739 8.587 0.771 0.8041 0.1861 -0.0210 5166TIP3 H172072 0.752 8.573 0.865 0.9760 1.2321 0.1285 5166TIP3 H272073 0.685 8.666 0.765 1.3816 0.5425 -0.8035 5167TIP3 OH272074 1.804 5.158 2.939 0.1386 0.0148 0.2776 5167TIP3 H172075 1.794 5.158 2.844 2.7784 0.0903 -0.0688 5167TIP3 H272076 1.872 5.223 2.956 0.3123 -0.6057 2.1521 5168TIP3 OH272077 4.412 0.144 1.910 -0.2609 -0.3588 0.5124 5168TIP3 H172078 4.493 0.192 1.928 -1.0084 2.2736 -2.2789 5168TIP3 H272079 4.441 0.067 1.860 0.6831 -1.1862 2.2241 5169TIP3 OH272080 1.397 5.714 9.415 0.4644 -0.6765 0.2781 5169TIP3 H172081 1.462 5.690 9.481 0.3962 0.6368 0.8609 5169TIP3 H272082 1.448 5.753 9.344 0.3324 0.6357 0.8667 5170TIP3 OH272083 5.887 7.699 0.118 -0.1792 0.0917 0.8431 5170TIP3 H172084 5.879 7.776 0.062 -0.8654 0.9191 2.0584 5170TIP3 H272085 5.843 7.629 0.070 1.1766 0.2067 -0.6580 5171TIP3 OH272086 2.359 5.773 12.909 -0.3759 -0.7264 -0.0039 5171TIP3 H172087 2.295 5.705 12.930 0.3880 -1.4754 -0.0547 5171TIP3 H272088 2.394 5.801 12.994 -1.1359 0.0623 0.0628 5172TIP3 OH272089 10.609 6.175 11.729 0.4553 -0.9134 -0.0178 5172TIP3 H172090 10.580 6.096 11.683 -1.7753 -0.6513 0.8488 5172TIP3 H272091 10.531 6.209 11.772 1.1763 2.1518 -0.8484 5173TIP3 OH272092 2.307 0.573 3.981 0.5319 -0.5524 0.4821 5173TIP3 H172093 2.332 0.484 4.007 -1.2046 -1.6374 -1.3239 5173TIP3 H272094 2.383 0.606 3.933 0.8211 -1.4624 0.2910 5174TIP3 OH272095 8.502 5.648 3.366 0.1561 0.1125 -0.4070 5174TIP3 H172096 8.587 5.625 3.328 -0.1915 -0.4823 -0.8428 5174TIP3 H272097 8.471 5.721 3.312 -0.5217 -0.9919 -1.5808 5175TIP3 OH272098 7.468 1.152 8.666 -0.0470 0.4708 -0.1186 5175TIP3 H172099 7.414 1.162 8.744 -0.9703 -1.1233 -0.5079 5175TIP3 H272100 7.449 1.063 8.635 0.4506 0.9882 -2.0405 5176TIP3 OH272101 9.896 7.588 9.689 -0.4152 0.1777 0.1743 5176TIP3 H172102 9.968 7.588 9.752 -1.3724 -1.0810 1.3145 5176TIP3 H272103 9.893 7.678 9.656 1.6795 0.2568 0.0632 5177TIP3 OH272104 10.931 8.983 1.132 0.3080 -0.3934 0.4425 5177TIP3 H172105 10.853 9.012 1.085 1.5425 1.3940 -0.5720 5177TIP3 H272106 10.953 8.899 1.091 -0.3895 -0.3517 -0.0451 5178TIP3 OH272107 9.657 1.355 2.241 0.7008 -0.2273 0.2593 5178TIP3 H172108 9.575 1.321 2.207 -0.4538 -0.0174 2.5884 5178TIP3 H272109 9.640 1.448 2.257 2.0130 0.2459 -0.8690 5179TIP3 OH272110 5.662 0.650 12.816 -0.1831 0.3836 -0.2237 5179TIP3 H172111 5.751 0.620 12.795 0.1225 2.2156 -1.8208 5179TIP3 H272112 5.674 0.720 12.880 -0.4298 0.7964 -0.6181 5180TIP3 OH272113 3.876 6.522 2.963 -0.0244 -0.2506 -0.3271 5180TIP3 H172114 3.965 6.516 2.928 -0.3672 1.7490 -1.6672 5180TIP3 H272115 3.820 6.492 2.891 -0.4761 -1.3610 0.4557 5181TIP3 OH272116 8.079 0.279 1.657 0.1110 0.6202 -0.1969 5181TIP3 H172117 8.139 0.224 1.605 -0.8421 -0.7733 0.1054 5181TIP3 H272118 8.113 0.273 1.746 0.8351 1.7240 -0.3845 5182TIP3 OH272119 8.387 6.773 3.894 -0.3707 0.0526 -0.1213 5182TIP3 H172120 8.354 6.703 3.837 -1.5165 -0.0937 0.6874 5182TIP3 H272121 8.427 6.727 3.968 0.4183 0.2516 -0.4135 5183TIP3 OH272122 10.271 0.046 12.080 0.4442 0.5454 -0.1970 5183TIP3 H172123 10.244 0.126 12.124 2.4408 1.5340 -0.6153 5183TIP3 H272124 10.353 0.022 12.123 0.7174 -0.3397 -1.1661 5184TIP3 OH272125 11.753 10.283 2.449 0.0189 0.2424 0.2678 5184TIP3 H172126 11.682 10.300 2.387 1.0351 -0.6983 -1.2276 5184TIP3 H272127 11.786 10.196 2.424 0.0881 -0.4381 2.5280 5185TIP3 OH272128 7.313 0.586 3.304 -0.1405 0.5325 0.1236 5185TIP3 H172129 7.367 0.664 3.318 0.3025 0.2710 -0.1148 5185TIP3 H272130 7.235 0.602 3.357 -0.0962 1.1792 0.0108 5186TIP3 OH272131 5.400 2.122 3.622 0.1023 -0.4543 0.5586 5186TIP3 H172132 5.422 2.187 3.689 2.9611 0.6289 -1.2633 5186TIP3 H272133 5.483 2.081 3.599 -0.7841 -0.9460 -2.1364 5187TIP3 OH272134 0.074 3.788 3.717 0.7767 -0.5838 -0.4286 5187TIP3 H172135 0.122 3.859 3.674 2.5623 -0.6956 1.2351 5187TIP3 H272136 0.142 3.730 3.750 -0.6269 -3.7274 -2.6245 5188TIP3 OH272137 9.413 8.201 11.125 0.7364 0.0974 -0.3519 5188TIP3 H172138 9.413 8.175 11.217 -2.0588 -1.4590 -0.6842 5188TIP3 H272139 9.484 8.150 11.086 0.2028 -1.3105 0.4569 5189TIP3 OH272140 4.949 4.516 12.530 0.1224 0.3109 -0.0088 5189TIP3 H172141 4.917 4.433 12.566 0.4367 -0.0731 -0.6010 5189TIP3 H272142 4.908 4.583 12.585 -2.2484 -0.1063 -1.1175 5190TIP3 OH272143 0.100 8.472 3.693 0.7095 0.0141 -0.3525 5190TIP3 H172144 0.087 8.515 3.777 -0.5409 -0.9579 -0.0188 5190TIP3 H272145 0.191 8.441 3.695 0.6946 0.0199 0.6206 5191TIP3 OH272146 2.293 8.638 1.789 -0.2128 0.0468 -0.4564 5191TIP3 H172147 2.377 8.677 1.814 -1.2277 1.6012 0.7847 5191TIP3 H272148 2.285 8.561 1.844 -0.0891 0.5327 0.2587 5192TIP3 OH272149 1.659 0.070 9.434 -0.2912 0.2506 -0.3697 5192TIP3 H172150 1.677 -0.001 9.372 0.0366 0.6623 -0.7523 5192TIP3 H272151 1.727 0.134 9.418 0.8256 -0.3681 1.6033 5193TIP3 OH272152 4.135 6.910 9.208 -0.0673 -0.0106 -0.2592 5193TIP3 H172153 4.111 6.820 9.232 1.7882 -0.3020 0.7140 5193TIP3 H272154 4.113 6.962 9.285 0.8653 -0.0151 0.0192 5194TIP3 OH272155 9.008 9.182 11.311 0.5366 0.0717 0.1589 5194TIP3 H172156 9.092 9.198 11.267 0.1350 0.8568 -0.3441 5194TIP3 H272157 8.942 9.201 11.244 -0.0955 1.4502 1.1136 5195TIP3 OH272158 4.520 10.535 9.158 0.1597 0.1392 0.0595 5195TIP3 H172159 4.585 10.477 9.196 -0.4514 0.7655 2.1915 5195TIP3 H272160 4.550 10.550 9.068 1.9763 -0.9720 0.4403 5196TIP3 OH272161 3.909 11.901 3.358 0.3745 -0.2580 -0.6629 5196TIP3 H172162 3.901 11.897 3.453 0.9938 3.3576 -0.3129 5196TIP3 H272163 3.822 11.876 3.326 -0.3023 -0.1128 0.9377 5197TIP3 OH272164 7.539 3.466 10.194 -0.3604 -0.2525 0.1378 5197TIP3 H172165 7.632 3.489 10.197 -0.3332 -0.4314 2.4785 5197TIP3 H272166 7.533 3.398 10.127 0.8383 1.1148 -1.4328 5198TIP3 OH272167 11.140 2.526 12.439 -0.3430 0.1828 -0.5791 5198TIP3 H172168 11.127 2.452 12.499 -0.2118 0.6019 -0.0247 5198TIP3 H272169 11.147 2.486 12.353 -0.2413 -0.4560 -0.2804 5199TIP3 OH272170 6.559 3.411 11.403 0.3361 -0.1225 0.7346 5199TIP3 H172171 6.511 3.417 11.485 -2.6403 -0.5893 -0.8412 5199TIP3 H272172 6.584 3.501 11.382 1.0538 0.0084 2.0459 5200TIP3 OH272173 11.107 0.270 10.177 0.3999 0.9106 -0.6070 5200TIP3 H172174 11.137 0.186 10.213 -0.3562 0.4111 -1.1166 5200TIP3 H272175 11.108 0.257 10.082 -1.9085 0.6703 -0.6560 5201TIP3 OH272176 5.257 4.962 12.332 0.1143 -0.0377 0.4146 5201TIP3 H172177 5.239 5.049 12.296 -0.0331 -0.1890 0.1181 5201TIP3 H272178 5.218 4.963 12.419 0.6014 0.3829 0.6347 5202TIP3 OH272179 8.461 11.796 9.701 -0.0766 -0.0924 0.0575 5202TIP3 H172180 8.442 11.745 9.780 -1.6767 -0.7254 -0.7022 5202TIP3 H272181 8.429 11.742 9.629 -1.5075 1.7988 -0.8058 5203TIP3 OH272182 5.101 6.151 3.773 0.2355 -0.0577 0.0620 5203TIP3 H172183 5.082 6.221 3.710 4.2073 0.8756 -0.3324 5203TIP3 H272184 5.107 6.196 3.857 -1.8393 -0.7968 0.6717 5204TIP3 OH272185 11.143 2.351 10.614 0.2391 0.4477 -0.0667 5204TIP3 H172186 11.105 2.284 10.670 1.5926 -0.2204 0.0740 5204TIP3 H272187 11.068 2.389 10.568 -0.5233 -1.3811 -0.4006 5205TIP3 OH272188 11.321 1.959 1.672 -0.3395 0.2231 -0.3054 5205TIP3 H172189 11.270 2.036 1.695 -0.1248 0.9816 -2.2243 5205TIP3 H272190 11.256 1.892 1.653 -0.5258 -0.0449 1.1386 5206TIP3 OH272191 11.606 1.250 0.787 -0.1115 -0.2905 -0.2648 5206TIP3 H172192 11.682 1.309 0.790 0.4088 -0.9745 0.1207 5206TIP3 H272193 11.554 1.275 0.863 0.4404 -0.7618 0.2753 5207TIP3 OH272194 9.112 2.363 2.539 -0.2744 -0.1956 0.2757 5207TIP3 H172195 9.111 2.380 2.634 0.6064 2.7936 -0.1428 5207TIP3 H272196 9.022 2.379 2.511 -1.1138 -3.3454 0.8322 5208TIP3 OH272197 8.914 6.479 0.870 0.8484 -0.2692 0.5763 5208TIP3 H172198 8.934 6.564 0.909 -1.0954 -0.4459 2.1632 5208TIP3 H272199 8.887 6.425 0.945 0.4759 -1.7788 -0.6048 5209TIP3 OH272200 9.464 10.200 12.816 -0.3015 -0.4694 0.0077 5209TIP3 H172201 9.437 10.108 12.822 1.7094 -1.0779 0.5759 5209TIP3 H272202 9.552 10.201 12.855 -0.8991 1.9896 1.4454 5210TIP3 OH272203 10.135 8.055 12.084 0.1408 0.1990 -0.3915 5210TIP3 H172204 10.065 8.023 12.028 -0.4808 1.0789 -0.1402 5210TIP3 H272205 10.112 8.024 12.171 1.3870 -1.6262 -0.6481 5211TIP3 OH272206 11.860 9.462 11.336 -0.2213 -1.2638 0.1124 5211TIP3 H172207 11.904 9.462 11.421 -0.4715 0.0419 0.2623 5211TIP3 H272208 11.895 9.538 11.290 -0.9902 -1.2456 -0.4696 5212TIP3 OH272209 10.395 1.838 10.522 0.0092 0.7373 0.1829 5212TIP3 H172210 10.412 1.765 10.463 -1.5701 0.2017 0.3537 5212TIP3 H272211 10.480 1.856 10.562 1.1477 1.2103 -2.3006 5213TIP3 OH272212 10.860 7.322 8.382 -0.5289 0.3102 0.1182 5213TIP3 H172213 10.787 7.309 8.322 1.9973 -1.0808 -2.9680 5213TIP3 H272214 10.909 7.396 8.345 2.4576 -2.1264 -1.2953 5214TIP3 OH272215 7.195 11.349 9.716 0.1075 -0.1645 0.6392 5214TIP3 H172216 7.259 11.298 9.666 0.2886 0.7548 -0.1077 5214TIP3 H272217 7.155 11.286 9.776 1.8555 -0.7154 1.2702 5215TIP3 OH272218 7.712 1.978 11.073 -0.4065 0.0326 -0.3218 5215TIP3 H172219 7.754 2.003 11.156 -1.6015 0.4374 0.1819 5215TIP3 H272220 7.729 1.885 11.065 0.7430 0.2154 -0.2345 5216TIP3 OH272221 10.657 7.562 9.827 -0.3246 -0.1370 0.7904 5216TIP3 H172222 10.744 7.561 9.868 0.1725 -0.3867 -0.2368 5216TIP3 H272223 10.665 7.626 9.756 -1.4244 0.9170 1.5716 5217TIP3 OH272224 1.913 2.001 12.886 0.9921 -0.1866 -0.0252 5217TIP3 H172225 1.938 2.093 12.893 0.8756 -0.1861 0.4014 5217TIP3 H272226 1.833 2.001 12.834 -0.4714 0.2085 2.0910 5218TIP3 OH272227 11.407 3.892 10.270 0.5883 0.6967 0.2078 5218TIP3 H172228 11.430 3.803 10.245 1.3963 0.7009 0.8902 5218TIP3 H272229 11.490 3.940 10.266 0.0223 1.6302 -0.9885 5219TIP3 OH272230 3.469 4.543 3.148 0.5153 -0.0082 0.0166 5219TIP3 H172231 3.502 4.535 3.238 -1.6380 -0.1212 0.8389 5219TIP3 H272232 3.413 4.620 3.150 -2.1308 -1.8082 -0.3501 5220TIP3 OH272233 6.264 1.447 0.950 -0.5358 -0.5101 0.3460 5220TIP3 H172234 6.297 1.533 0.925 -0.5181 -0.5561 0.2098 5220TIP3 H272235 6.239 1.456 1.042 0.9190 -0.7844 0.7844 5221TIP3 OH272236 6.893 2.591 8.770 0.2506 -0.0127 0.3019 5221TIP3 H172237 6.905 2.496 8.772 0.7938 0.0386 -0.1680 5221TIP3 H272238 6.833 2.610 8.842 -0.6009 -0.8172 -0.1690 5222TIP3 OH272239 0.059 11.112 11.523 0.2922 -0.0224 0.5252 5222TIP3 H172240 0.009 11.158 11.590 0.3161 0.8869 -0.0663 5222TIP3 H272241 0.135 11.169 11.506 1.7524 -1.5203 1.6532 5223TIP3 OH272242 5.676 10.853 8.388 -0.0788 -0.3134 0.1194 5223TIP3 H172243 5.760 10.822 8.354 -1.1425 -0.1630 -2.8813 5223TIP3 H272244 5.616 10.781 8.370 -1.0188 0.4145 0.3157 5224TIP3 OH272245 1.294 7.707 12.429 0.2788 -0.8075 0.4821 5224TIP3 H172246 1.351 7.658 12.369 0.0410 -0.9380 0.3619 5224TIP3 H272247 1.322 7.679 12.516 1.4220 0.2704 0.4731 5225TIP3 OH272248 3.457 10.631 0.839 0.6103 -0.0622 0.2025 5225TIP3 H172249 3.476 10.681 0.759 -0.0176 1.3058 0.8631 5225TIP3 H272250 3.486 10.689 0.910 -1.2554 -0.0763 1.0400 5226TIP3 OH272251 10.222 6.234 0.354 0.6065 0.4530 -0.0481 5226TIP3 H172252 10.159 6.187 0.299 1.4901 0.9406 -1.5459 5226TIP3 H272253 10.169 6.296 0.404 -0.2015 0.2587 -0.6392 5227TIP3 OH272254 4.477 2.109 12.160 0.2130 0.0580 -0.6223 5227TIP3 H172255 4.565 2.097 12.194 -0.0492 0.1423 0.1128 5227TIP3 H272256 4.455 2.027 12.117 0.0979 -0.5082 0.4900 5228TIP3 OH272257 0.662 3.181 1.708 0.0288 -0.6441 0.3477 5228TIP3 H172258 0.613 3.184 1.790 1.5130 1.1957 1.2520 5228TIP3 H272259 0.621 3.249 1.654 -1.2376 -2.1517 -0.6920 5229TIP3 OH272260 1.422 0.918 9.904 -0.2034 0.0236 -0.0017 5229TIP3 H172261 1.452 0.828 9.923 -0.9423 -0.1727 0.2678 5229TIP3 H272262 1.327 0.911 9.900 -0.3926 1.1005 1.6805 5230TIP3 OH272263 9.215 4.952 8.303 -0.1618 0.5325 -0.0399 5230TIP3 H172264 9.252 5.008 8.235 0.4610 -0.0803 -0.2172 5230TIP3 H272265 9.130 4.991 8.323 -0.2907 0.7966 -1.0675 5231TIP3 OH272266 2.621 4.053 1.869 -0.2504 0.3650 0.3851 5231TIP3 H172267 2.682 4.084 1.936 0.3811 -1.4581 0.7270 5231TIP3 H272268 2.582 3.974 1.908 0.3839 -0.9438 -1.4799 5232TIP3 OH272269 7.091 0.913 3.697 0.3000 -0.0947 -0.4051 5232TIP3 H172270 7.071 0.917 3.603 -0.7682 -0.4064 -0.2027 5232TIP3 H272271 7.146 0.990 3.712 -0.0775 0.3445 -1.1599 5233TIP3 OH272272 6.799 11.805 8.767 0.0686 0.7136 -0.8283 5233TIP3 H172273 6.847 11.786 8.686 0.5224 -0.6711 -0.2608 5233TIP3 H272274 6.867 11.819 8.833 -0.2969 0.3275 -0.3615 5234TIP3 OH272275 3.839 10.922 9.719 0.2401 0.0070 -0.1357 5234TIP3 H172276 3.777 10.952 9.786 -0.0181 0.2519 -0.4814 5234TIP3 H272277 3.888 11.000 9.694 -0.7327 0.2707 -1.3534 5235TIP3 OH272278 6.184 0.120 12.346 0.4207 -0.1108 0.1647 5235TIP3 H172279 6.184 0.172 12.426 1.5304 -0.4732 0.4261 5235TIP3 H272280 6.273 0.084 12.341 -1.0527 -4.6597 1.7734 5236TIP3 OH272281 0.299 11.538 10.603 0.3190 -0.2996 0.0574 5236TIP3 H172282 0.323 11.630 10.615 0.1314 -0.0251 -1.4939 5236TIP3 H272283 0.380 11.496 10.573 -0.1474 -0.1706 -1.4139 5237TIP3 OH272284 7.528 7.526 3.408 -0.0491 -0.3627 0.0901 5237TIP3 H172285 7.479 7.496 3.332 0.5775 -1.5960 0.1403 5237TIP3 H272286 7.542 7.447 3.461 -1.8200 0.6958 2.3172 5238TIP3 OH272287 3.471 5.137 9.710 -0.6518 0.0167 -0.6214 5238TIP3 H172288 3.469 5.143 9.806 1.0942 0.8350 -0.5874 5238TIP3 H272289 3.382 5.157 9.682 -0.9709 0.6921 0.7934 5239TIP3 OH272290 1.984 7.218 2.024 0.0108 -0.1571 0.2096 5239TIP3 H172291 1.973 7.303 2.068 2.1224 0.5115 -0.3916 5239TIP3 H272292 1.995 7.155 2.096 2.0407 0.7025 0.7391 5240TIP3 OH272293 8.946 1.274 10.804 -0.0587 0.1971 -0.0095 5240TIP3 H172294 9.033 1.311 10.796 -0.2529 0.4849 -0.9045 5240TIP3 H272295 8.887 1.349 10.799 -0.3601 0.0041 0.5772 5241TIP3 OH272296 6.901 4.261 0.489 0.1776 0.8621 -0.3726 5241TIP3 H172297 6.926 4.341 0.444 -1.6094 1.8695 0.3366 5241TIP3 H272298 6.947 4.266 0.573 1.0251 0.5069 -0.7941 5242TIP3 OH272299 0.552 4.103 3.747 -0.0338 0.4277 -0.3508 5242TIP3 H172300 0.593 4.057 3.821 -0.5495 -0.5192 -0.6372 5242TIP3 H272301 0.601 4.184 3.740 1.5804 -0.5064 -0.4421 5243TIP3 OH272302 2.954 7.265 0.462 -0.6095 0.2658 0.7351 5243TIP3 H172303 2.877 7.279 0.517 0.3955 -0.2269 2.3282 5243TIP3 H272304 2.995 7.351 0.455 -0.2679 0.1719 1.5105 5244TIP3 OH272305 4.320 7.975 1.730 0.1698 0.3868 0.0846 5244TIP3 H172306 4.376 7.969 1.653 -0.5827 0.8700 -0.5054 5244TIP3 H272307 4.382 7.978 1.804 0.9309 0.9779 -0.5594 5245TIP3 OH272308 8.942 4.213 11.845 0.3349 0.0902 0.1613 5245TIP3 H172309 8.856 4.187 11.811 -0.5785 2.2425 0.6425 5245TIP3 H272310 8.932 4.306 11.865 2.4683 0.1290 1.2782 5246TIP3 OH272311 8.069 3.590 10.711 -0.3880 0.2973 -0.3412 5246TIP3 H172312 8.164 3.587 10.699 -0.5958 -1.5662 -2.2505 5246TIP3 H272313 8.057 3.599 10.805 1.6535 1.5724 -0.1420 5247TIP3 OH272314 6.161 5.937 11.798 0.1237 -0.0417 -0.0015 5247TIP3 H172315 6.152 5.875 11.871 2.1281 -0.4504 -0.0334 5247TIP3 H272316 6.080 5.927 11.748 0.4166 -2.7427 -0.0784 5248TIP3 OH272317 8.461 7.512 11.652 -0.2362 -0.0490 -0.3180 5248TIP3 H172318 8.530 7.513 11.586 0.0835 -1.7006 -0.0353 5248TIP3 H272319 8.476 7.433 11.703 -1.8205 0.0072 0.3144 5249TIP3 OH272320 5.633 10.366 0.552 0.1426 0.1797 0.3098 5249TIP3 H172321 5.554 10.380 0.604 -0.2580 1.8547 -0.6957 5249TIP3 H272322 5.613 10.290 0.497 -0.4556 0.1241 0.6015 5250TIP3 OH272323 6.629 6.687 12.890 0.1564 -0.4844 0.4476 5250TIP3 H172324 6.569 6.613 12.895 -1.5803 0.8448 0.1488 5250TIP3 H272325 6.716 6.647 12.886 -0.4956 -2.4629 3.0163 5251TIP3 OH272326 4.232 9.388 9.986 0.5457 -0.5437 -0.3935 5251TIP3 H172327 4.181 9.315 9.952 1.7952 -0.6636 -2.0984 5251TIP3 H272328 4.178 9.466 9.970 -0.0488 -0.8998 -0.1300 5252TIP3 OH272329 9.415 11.166 11.812 -0.0368 0.2713 -0.2485 5252TIP3 H172330 9.504 11.164 11.846 -0.0339 -0.3975 -0.2884 5252TIP3 H272331 9.425 11.161 11.717 -0.1508 -1.0829 -0.2048 5253TIP3 OH272332 0.380 0.953 2.225 0.1832 -0.8832 -0.0239 5253TIP3 H172333 0.467 0.932 2.192 1.8522 0.9946 2.7637 5253TIP3 H272334 0.345 1.017 2.163 2.6295 1.5375 0.9002 5254TIP3 OH272335 7.521 8.330 3.665 -0.3476 0.9425 1.0197 5254TIP3 H172336 7.583 8.304 3.597 -1.9582 0.9215 -0.5163 5254TIP3 H272337 7.523 8.258 3.728 -0.2114 0.0344 0.0165 5255TIP3 OH272338 0.276 1.999 2.810 0.4545 0.3531 0.5486 5255TIP3 H172339 0.271 1.914 2.767 1.1998 0.7522 -0.3716 5255TIP3 H272340 0.209 1.996 2.879 0.0181 -0.7215 0.0911 5256TIP3 OH272341 8.848 10.473 10.552 0.2178 -0.3788 -0.5107 5256TIP3 H172342 8.922 10.421 10.583 0.0920 0.2221 0.8730 5256TIP3 H272343 8.780 10.408 10.532 0.5980 -0.8357 -0.3459 5257TIP3 OH272344 8.328 1.570 12.224 0.7600 -0.4438 -0.1040 5257TIP3 H172345 8.399 1.601 12.280 0.8423 -1.3276 0.2798 5257TIP3 H272346 8.255 1.628 12.244 1.0864 -0.1299 0.1861 5258TIP3 OH272347 0.398 5.721 9.258 -0.4367 0.3339 -0.2536 5258TIP3 H172348 0.346 5.656 9.211 -0.2229 -0.6432 0.8210 5258TIP3 H272349 0.388 5.698 9.350 1.1633 0.6721 0.0358 5259TIP3 OH272350 5.848 6.109 4.388 -0.6314 0.0417 0.6519 5259TIP3 H172351 5.845 6.058 4.469 -0.0980 0.8814 1.2095 5259TIP3 H272352 5.938 6.139 4.381 -0.8885 0.7428 0.2287 5260TIP3 OH272353 3.820 6.320 3.935 0.4519 0.2838 -0.8255 5260TIP3 H172354 3.893 6.306 3.995 -0.4455 -1.2813 -0.0563 5260TIP3 H272355 3.861 6.342 3.851 1.7532 0.7641 -0.0778 5261TIP3 OH272356 10.954 5.024 2.728 0.0516 0.2310 0.1902 5261TIP3 H172357 10.895 4.977 2.669 0.6911 0.9578 -1.0611 5261TIP3 H272358 10.973 4.961 2.797 -1.0792 -0.4902 -0.1228 5262TIP3 OH272359 4.889 10.498 8.912 -0.4414 0.0070 -0.0469 5262TIP3 H172360 4.930 10.573 8.955 -0.7065 0.2998 -0.2915 5262TIP3 H272361 4.867 10.530 8.824 -0.8011 -0.2755 -0.0621 5263TIP3 OH272362 5.723 1.296 10.829 -0.2325 0.7685 -0.7361 5263TIP3 H172363 5.713 1.296 10.734 -1.6968 0.5857 -0.6143 5263TIP3 H272364 5.721 1.388 10.854 -0.9431 0.7799 -0.8077 5264TIP3 OH272365 8.202 6.822 11.623 -0.0675 0.2292 0.0789 5264TIP3 H172366 8.290 6.791 11.646 -0.8463 -0.7096 2.1576 5264TIP3 H272367 8.168 6.755 11.563 0.0732 -0.2837 0.5595 5265TIP3 OH272368 10.927 2.675 11.358 -0.0996 0.5732 0.0747 5265TIP3 H172369 10.863 2.612 11.391 -0.5191 -0.3578 -2.3492 5265TIP3 H272370 10.886 2.760 11.373 0.6602 0.4681 3.7943 5266TIP3 OH272371 8.191 5.914 10.915 -0.0342 0.5515 0.0668 5266TIP3 H172372 8.245 5.843 10.951 0.4788 0.3350 -1.0498 5266TIP3 H272373 8.142 5.948 10.989 -0.4036 -1.0800 0.6000 5267TIP3 OH272374 9.838 7.190 1.875 -0.2875 0.9183 -0.5340 5267TIP3 H172375 9.759 7.136 1.868 0.1322 0.4974 -2.4243 5267TIP3 H272376 9.907 7.138 1.833 1.5296 0.4198 2.6656 5268TIP3 OH272377 2.109 9.928 11.834 0.3731 -0.0058 0.0505 5268TIP3 H172378 2.168 10.002 11.818 -2.2646 1.8139 -2.2238 5268TIP3 H272379 2.031 9.967 11.873 -0.9973 -1.5792 -0.9721 5269TIP3 OH272380 1.100 4.146 0.243 -0.4027 -0.1140 -0.4031 5269TIP3 H172381 1.109 4.149 0.148 0.1595 -1.5164 -0.4094 5269TIP3 H272382 1.090 4.053 0.264 0.3091 0.0864 0.9670 5270TIP3 OH272383 6.408 7.642 3.115 0.5461 0.4061 -0.2987 5270TIP3 H172384 6.364 7.725 3.130 -0.0390 0.2587 -1.0794 5270TIP3 H272385 6.446 7.651 3.027 -0.6376 -0.5832 -0.9582 5271TIP3 OH272386 11.464 0.198 10.762 0.3226 0.3878 -0.3015 5271TIP3 H172387 11.459 0.280 10.713 -1.4322 0.0760 -0.7502 5271TIP3 H272388 11.458 0.224 10.854 -0.1160 0.7830 -0.4353 5272TIP3 OH272389 10.914 3.002 8.852 -0.0778 0.4068 -0.0321 5272TIP3 H172390 10.969 3.069 8.814 -0.4067 0.9210 0.3860 5272TIP3 H272391 10.973 2.928 8.867 0.3238 0.6640 -0.3282 5273TIP3 OH272392 3.402 11.011 2.325 -0.2272 0.4592 -0.5419 5273TIP3 H172393 3.356 10.931 2.301 -1.5327 1.2076 -0.5985 5273TIP3 H272394 3.361 11.079 2.273 1.1810 1.1185 -0.8386 5274TIP3 OH272395 6.184 1.348 9.320 0.5826 -0.1549 -0.4110 5274TIP3 H172396 6.222 1.284 9.380 0.3463 -1.5223 -1.6752 5274TIP3 H272397 6.090 1.346 9.339 0.5439 -0.3661 -0.6293 5275TIP3 OH272398 7.145 9.044 2.371 -0.3118 -0.1714 -0.3311 5275TIP3 H172399 7.142 9.007 2.460 0.4613 2.5010 0.8960 5275TIP3 H272400 7.059 9.084 2.359 -1.0978 -2.0435 -1.6118 5276TIP3 OH272401 4.821 6.187 2.731 -0.3342 -0.4040 0.0249 5276TIP3 H172402 4.877 6.259 2.699 -1.4201 0.9638 1.0865 5276TIP3 H272403 4.786 6.148 2.651 -1.7794 1.9688 -0.6254 5277TIP3 OH272404 5.522 5.314 4.442 -0.0554 0.0012 0.1733 5277TIP3 H172405 5.576 5.238 4.418 -1.1288 -0.9533 0.7059 5277TIP3 H272406 5.580 5.370 4.493 0.6205 -0.6813 0.1645 5278TIP3 OH272407 0.920 2.953 3.806 0.8767 -0.2162 -0.0818 5278TIP3 H172408 0.881 2.911 3.883 0.1301 0.4777 -0.0734 5278TIP3 H272409 1.009 2.976 3.834 0.2949 0.9160 0.9096 5279TIP3 OH272410 6.594 7.257 10.992 -0.0843 0.2124 0.5405 5279TIP3 H172411 6.503 7.252 10.962 -1.0231 0.9811 3.0605 5279TIP3 H272412 6.606 7.178 11.044 1.3694 -0.8543 -1.2672 5280TIP3 OH272413 8.992 8.598 2.951 -0.1163 0.0312 -0.5769 5280TIP3 H172414 9.075 8.588 2.997 -0.8780 -0.9297 0.6294 5280TIP3 H272415 9.011 8.571 2.861 1.5539 2.5505 -1.1059 5281TIP3 OH272416 2.615 10.489 1.135 -0.0314 0.0724 0.1355 5281TIP3 H172417 2.537 10.545 1.129 -0.2867 -0.3135 -0.1629 5281TIP3 H272418 2.683 10.547 1.169 0.0431 0.9119 -1.3423 5282TIP3 OH272419 1.928 2.143 1.243 -0.3084 -0.8542 0.1289 5282TIP3 H172420 2.000 2.196 1.277 1.1338 -1.8312 -1.2602 5282TIP3 H272421 1.852 2.202 1.243 1.5199 1.7561 -2.7118 5283TIP3 OH272422 1.196 10.749 0.996 -0.4285 -0.2678 0.3486 5283TIP3 H172423 1.158 10.766 0.909 -0.2129 -0.2081 0.2651 5283TIP3 H272424 1.187 10.832 1.043 -0.0581 -0.1398 0.1983 5284TIP3 OH272425 2.919 0.389 9.721 -0.0159 0.5992 -0.4696 5284TIP3 H172426 2.909 0.383 9.816 2.4712 2.1484 -0.0096 5284TIP3 H272427 2.870 0.468 9.696 0.0123 0.6578 -0.3399 5285TIP3 OH272428 1.725 3.517 12.494 -0.2613 0.2327 0.5672 5285TIP3 H172429 1.803 3.558 12.532 0.8768 1.4612 -2.7842 5285TIP3 H272430 1.750 3.426 12.481 1.0191 0.8118 -1.3041 5286TIP3 OH272431 8.982 4.743 4.956 -0.5418 -0.1003 0.2453 5286TIP3 H172432 9.017 4.771 5.040 0.4554 -1.6275 0.3754 5286TIP3 H272433 8.969 4.825 4.907 1.3957 0.6638 0.9150 5287TIP3 OH272434 4.597 2.364 1.053 -0.1348 0.2752 0.1185 5287TIP3 H172435 4.617 2.400 0.966 0.1130 1.8383 0.7837 5287TIP3 H272436 4.502 2.371 1.060 -0.1987 -0.2439 -0.1772 5288TIP3 OH272437 4.261 11.102 8.917 -0.3780 0.0450 0.3985 5288TIP3 H172438 4.252 11.123 8.824 -2.0424 0.7386 0.6906 5288TIP3 H272439 4.236 11.182 8.963 1.5175 0.0832 1.4661 5289TIP3 OH272440 1.619 1.614 3.636 0.4344 0.6602 -0.3777 5289TIP3 H172441 1.587 1.646 3.720 -0.1696 1.5261 -0.9325 5289TIP3 H272442 1.715 1.621 3.643 0.3586 1.4134 -0.0371 5290TIP3 OH272443 5.534 1.843 10.378 0.1188 0.1849 0.5652 5290TIP3 H172444 5.455 1.791 10.368 -1.6497 1.7792 4.2513 5290TIP3 H272445 5.593 1.788 10.429 0.1603 0.0649 0.3858 5291TIP3 OH272446 2.630 4.510 3.369 -0.8037 -0.6536 0.0812 5291TIP3 H172447 2.540 4.539 3.354 -1.7315 -3.3832 -0.2847 5291TIP3 H272448 2.629 4.478 3.460 -0.4123 -1.2982 -0.1361 5292TIP3 OH272449 6.285 2.008 11.642 0.5845 0.4485 0.1409 5292TIP3 H172450 6.314 2.099 11.633 2.6887 -0.3508 -2.4280 5292TIP3 H272451 6.364 1.956 11.628 -1.1924 -1.8184 -2.5172 5293TIP3 OH272452 3.128 6.916 0.990 -0.1056 0.1428 -0.2809 5293TIP3 H172453 3.124 6.977 1.064 -1.5908 1.5949 -1.4740 5293TIP3 H272454 3.038 6.887 0.978 -0.1259 0.8946 -2.2630 5294TIP3 OH272455 6.512 11.219 1.233 -0.3639 0.0933 -0.2234 5294TIP3 H172456 6.497 11.210 1.139 -1.4596 -2.4607 0.1235 5294TIP3 H272457 6.605 11.202 1.245 -0.3386 -0.1585 -0.7707 5295TIP3 OH272458 11.044 4.018 0.240 -0.1998 -0.7078 0.6046 5295TIP3 H172459 11.111 4.033 0.307 0.0632 0.7749 0.0393 5295TIP3 H272460 11.093 4.003 0.159 -0.5343 -1.3129 0.5062 5296TIP3 OH272461 9.238 11.256 2.974 -0.1048 -0.3419 0.0302 5296TIP3 H172462 9.179 11.320 3.015 -1.2419 0.1939 -2.2780 5296TIP3 H272463 9.295 11.228 3.045 -1.1755 1.3993 1.6915 5297TIP3 OH272464 1.371 4.039 8.028 0.2073 -0.6139 0.5536 5297TIP3 H172465 1.423 4.024 8.107 0.6525 -1.4369 0.1148 5297TIP3 H272466 1.354 3.952 7.993 0.5034 -0.2413 -0.5641 5298TIP3 OH272467 10.363 1.485 11.727 -0.0009 0.3188 0.0330 5298TIP3 H172468 10.377 1.577 11.750 -1.5936 0.1402 2.0119 5298TIP3 H272469 10.433 1.438 11.773 0.7925 0.5037 -0.9499 5299TIP3 OH272470 6.331 8.401 11.492 -0.0500 -0.3495 0.2095 5299TIP3 H172471 6.246 8.399 11.447 -0.3157 2.8579 0.3383 5299TIP3 H272472 6.343 8.312 11.524 -3.2638 -0.9918 -0.0237 5300TIP3 OH272473 0.823 5.005 11.644 -0.3263 -0.0105 -0.0746 5300TIP3 H172474 0.859 4.958 11.569 -0.7569 0.3453 -0.5133 5300TIP3 H272475 0.791 4.937 11.703 -2.0557 -0.2952 -1.2496 5301TIP3 OH272476 10.598 5.466 9.080 -0.4092 0.2107 0.3086 5301TIP3 H172477 10.528 5.500 9.136 0.5932 2.1829 0.4356 5301TIP3 H272478 10.588 5.512 8.998 -1.4496 -2.1846 -1.0196 5302TIP3 OH272479 10.212 6.646 8.393 0.3956 1.1387 0.3438 5302TIP3 H172480 10.297 6.687 8.379 1.8786 -1.3531 1.3737 5302TIP3 H272481 10.206 6.635 8.488 -1.0357 1.1126 0.2780 5303TIP3 OH272482 2.181 7.265 2.297 0.6122 -0.2054 0.7174 5303TIP3 H172483 2.223 7.285 2.213 0.3407 0.4860 0.7425 5303TIP3 H272484 2.216 7.329 2.358 -0.8219 0.7087 0.6307 5304TIP3 OH272485 1.539 1.496 10.043 0.3692 0.1134 -0.0382 5304TIP3 H172486 1.520 1.483 10.136 -1.0723 0.5023 -0.2462 5304TIP3 H272487 1.618 1.446 10.027 0.2579 -0.5139 1.2542 5305TIP3 OH272488 8.770 5.305 9.570 -0.6678 -0.0928 0.0296 5305TIP3 H172489 8.687 5.304 9.619 -1.4411 -3.0308 -1.1286 5305TIP3 H272490 8.746 5.278 9.481 1.3656 0.3487 -0.7094 5306TIP3 OH272491 3.114 10.209 1.198 -0.2648 0.2925 -0.2594 5306TIP3 H172492 3.075 10.125 1.173 -1.3050 0.5686 0.3964 5306TIP3 H272493 3.074 10.273 1.139 1.1206 0.2476 -1.3003 5307TIP3 OH272494 9.560 3.799 10.478 0.6278 0.6183 -0.1308 5307TIP3 H172495 9.479 3.827 10.437 0.1248 0.1544 0.5365 5307TIP3 H272496 9.539 3.790 10.571 1.3893 0.3011 0.0247 5308TIP3 OH272497 10.856 6.560 8.793 -0.8581 0.2790 -0.2130 5308TIP3 H172498 10.904 6.631 8.837 0.1764 -0.1296 -0.6494 5308TIP3 H272499 10.900 6.550 8.709 -2.1142 0.2949 -0.8876 5309TIP3 OH272500 4.830 2.325 12.812 -0.2417 -0.1160 0.3994 5309TIP3 H172501 4.863 2.309 12.724 -0.6235 0.1516 0.2011 5309TIP3 H272502 4.769 2.253 12.828 -1.2289 0.5716 -0.1134 5310TIP3 OH272503 9.030 1.374 11.513 -0.4792 0.2334 0.0193 5310TIP3 H172504 8.962 1.421 11.464 1.0814 3.0544 0.3730 5310TIP3 H272505 9.041 1.424 11.594 0.8806 -1.1425 0.7518 5311TIP3 OH272506 7.132 3.955 3.644 0.3725 -0.0070 -0.1795 5311TIP3 H172507 7.128 4.012 3.720 -0.5269 -0.4400 0.1105 5311TIP3 H272508 7.097 3.871 3.675 -2.3423 0.4577 -1.6119 5312TIP3 OH272509 2.663 7.101 3.712 0.1401 0.0981 -0.0444 5312TIP3 H172510 2.748 7.056 3.707 0.0837 -0.1356 0.8978 5312TIP3 H272511 2.673 7.176 3.653 -0.1811 -1.7349 -2.5828 5313TIP3 OH272512 0.090 2.954 11.528 -0.5685 -0.6209 0.0806 5313TIP3 H172513 0.112 2.986 11.440 0.5853 -1.1156 0.1709 5313TIP3 H272514 0.169 2.970 11.580 -1.7212 0.9655 1.4136 5314TIP3 OH272515 3.120 6.776 8.263 0.0526 0.6573 0.0342 5314TIP3 H172516 3.061 6.705 8.240 -0.4563 0.9969 0.2735 5314TIP3 H272517 3.203 6.754 8.220 0.1335 -0.4812 0.7322 5315TIP3 OH272518 5.449 2.855 5.321 0.5966 0.1381 0.2349 5315TIP3 H172519 5.491 2.908 5.253 -1.1282 1.2937 0.0170 5315TIP3 H272520 5.510 2.859 5.395 1.4084 0.7946 -0.4509 5316TIP3 OH272521 7.421 5.150 12.275 -0.1663 0.8026 -0.9146 5316TIP3 H172522 7.504 5.108 12.255 -0.3240 -1.0278 1.7973 5316TIP3 H272523 7.431 5.184 12.364 -2.5318 -0.2010 -0.1923 5317TIP3 OH272524 8.446 6.680 11.623 -0.0282 -0.2565 -0.2870 5317TIP3 H172525 8.518 6.714 11.676 1.1596 -0.1083 -1.9148 5317TIP3 H272526 8.458 6.585 11.625 0.7504 -0.1938 -1.2306 5318TIP3 OH272527 8.788 9.583 4.493 -0.1174 -0.1270 -0.8780 5318TIP3 H172528 8.712 9.573 4.549 0.2117 1.8408 0.0148 5318TIP3 H272529 8.785 9.674 4.464 2.0918 0.1372 -0.4661 5319TIP3 OH272530 7.680 2.447 0.181 0.2215 0.2650 -0.5902 5319TIP3 H172531 7.765 2.435 0.137 1.9551 2.3567 1.9208 5319TIP3 H272532 7.685 2.390 0.257 -0.6812 0.3808 -0.4413 5320TIP3 OH272533 5.991 7.742 8.308 0.4576 0.6538 -0.2850 5320TIP3 H172534 6.011 7.835 8.295 1.4556 0.4184 -0.5338 5320TIP3 H272535 5.928 7.721 8.238 0.8278 0.9640 -0.7168 5321TIP3 OH272536 5.669 1.104 12.382 -0.1139 -0.6612 0.0721 5321TIP3 H172537 5.679 1.058 12.299 -0.3764 -1.2226 0.3461 5321TIP3 H272538 5.574 1.111 12.394 -0.1932 2.4029 -1.3004 5322TIP3 OH272539 2.421 3.701 1.479 0.2817 0.2229 0.0167 5322TIP3 H172540 2.388 3.791 1.472 -0.4702 0.0687 1.2717 5322TIP3 H272541 2.505 3.703 1.433 1.6337 2.3079 2.3139 5323TIP3 OH272542 10.521 0.617 4.674 0.3054 -1.0233 -0.0982 5323TIP3 H172543 10.457 0.602 4.744 0.7668 -2.1081 0.1222 5323TIP3 H272544 10.468 0.634 4.596 -0.2158 1.4241 0.7136 5324TIP3 OH272545 10.856 4.934 9.534 -0.1278 0.4520 -0.0556 5324TIP3 H172546 10.771 4.977 9.524 -0.5044 0.3316 2.1971 5324TIP3 H272547 10.835 4.841 9.542 0.2842 0.3456 -0.1807 5325TIP3 OH272548 2.325 8.690 9.748 -0.1509 0.3753 -0.0466 5325TIP3 H172549 2.261 8.688 9.676 0.1913 0.3289 -0.3495 5325TIP3 H272550 2.345 8.598 9.765 -0.0796 0.3958 -0.0232 5326TIP3 OH272551 9.021 8.548 3.828 -0.1504 0.1256 0.3928 5326TIP3 H172552 8.929 8.575 3.821 0.1568 0.8816 -1.3434 5326TIP3 H272553 9.053 8.591 3.907 -0.6455 1.9347 -0.3395 5327TIP3 OH272554 0.727 4.180 3.957 0.0592 0.6889 -0.3200 5327TIP3 H172555 0.781 4.247 3.999 0.5175 -0.1006 0.3730 5327TIP3 H272556 0.787 4.133 3.900 -0.3740 1.1770 -1.2084 5328TIP3 OH272557 8.353 8.013 9.476 0.8235 0.0827 -0.4591 5328TIP3 H172558 8.427 8.073 9.471 0.1293 1.0395 0.2077 5328TIP3 H272559 8.343 7.995 9.570 -0.8263 1.3790 -0.3276 5329TIP3 OH272560 9.843 10.398 4.272 -0.1003 0.5947 -0.0069 5329TIP3 H172561 9.866 10.358 4.356 -1.0983 1.6305 0.7866 5329TIP3 H272562 9.772 10.342 4.238 -1.4850 1.6016 1.0961 5330TIP3 OH272563 10.525 0.702 9.402 0.4428 0.1716 0.0316 5330TIP3 H172564 10.501 0.721 9.311 0.8107 0.7171 0.0466 5330TIP3 H272565 10.621 0.698 9.401 0.4875 0.9989 0.5523 5331TIP3 OH272566 5.871 2.101 4.360 -0.1173 -0.1596 -0.5851 5331TIP3 H172567 5.858 2.183 4.408 -0.0537 -0.8878 0.7403 5331TIP3 H272568 5.960 2.073 4.382 -0.3551 -0.8935 -0.5027 5332TIP3 OH272569 3.037 5.456 7.833 0.0911 -0.4358 -0.5951 5332TIP3 H172570 3.118 5.502 7.810 0.3614 0.4391 1.7919 5332TIP3 H272571 3.061 5.363 7.829 0.6000 -0.2613 -1.9424 5333TIP3 OH272572 0.879 9.708 12.519 0.4380 0.0031 0.4952 5333TIP3 H172573 0.800 9.670 12.559 -0.3734 2.9743 2.0239 5333TIP3 H272574 0.846 9.780 12.465 2.0134 0.1585 -0.3159 5334TIP3 OH272575 2.382 0.296 4.902 -0.2555 -0.4007 -0.0364 5334TIP3 H172576 2.310 0.232 4.898 1.7532 -2.9340 1.1148 5334TIP3 H272577 2.441 0.261 4.969 1.1026 2.6624 0.5477 5335TIP3 OH272578 1.148 11.081 8.309 0.3402 0.2879 0.3090 5335TIP3 H172579 1.053 11.078 8.309 0.3475 -1.7856 0.7318 5335TIP3 H272580 1.173 11.058 8.219 0.4226 -0.9098 0.6234 5336TIP3 OH272581 1.666 8.667 3.870 -0.4132 0.4126 0.3861 5336TIP3 H172582 1.586 8.653 3.922 -1.1593 1.7920 -0.3211 5336TIP3 H272583 1.634 8.673 3.780 0.4278 1.4017 0.1393 5337TIP3 OH272584 2.704 8.721 4.602 -0.0764 0.3901 -0.0484 5337TIP3 H172585 2.642 8.730 4.529 -1.1292 -1.4825 0.5648 5337TIP3 H272586 2.700 8.806 4.647 -1.3587 0.6851 -0.6708 5338TIP3 OH272587 0.374 0.222 11.529 -0.0354 -0.2866 0.0610 5338TIP3 H172588 0.391 0.165 11.454 1.3789 -0.0484 0.1777 5338TIP3 H272589 0.325 0.296 11.492 2.3098 0.8022 -1.0670 5339TIP3 OH272590 5.414 7.647 0.222 0.5424 -0.1213 0.2363 5339TIP3 H172591 5.500 7.607 0.234 1.0568 0.8464 -0.1413 5339TIP3 H272592 5.401 7.650 0.127 1.3424 2.2573 0.1441 5340TIP3 OH272593 0.721 5.540 11.924 0.0792 -0.8477 -0.3874 5340TIP3 H172594 0.816 5.542 11.921 0.0587 -0.5753 -1.0377 5340TIP3 H272595 0.698 5.447 11.926 0.3604 -0.9098 0.0290 5341TIP3 OH272596 9.161 10.415 11.001 -0.1717 0.0652 -0.1621 5341TIP3 H172597 9.215 10.444 10.928 0.5004 -0.3129 0.1840 5341TIP3 H272598 9.208 10.444 11.079 -0.4619 -0.2678 0.1415 5342TIP3 OH272599 8.427 3.608 2.909 0.0800 0.9377 0.0854 5342TIP3 H172600 8.480 3.682 2.879 1.0518 0.1457 -0.1834 5342TIP3 H272601 8.428 3.616 3.004 0.0992 1.3264 0.0553 5343TIP3 OH272602 1.746 5.717 1.447 -0.2087 -0.2744 -0.2484 5343TIP3 H172603 1.749 5.682 1.358 3.1719 0.4650 -0.5381 5343TIP3 H272604 1.782 5.805 1.440 0.1339 -0.1960 1.8432 5344TIP3 OH272605 9.958 6.775 4.289 0.3057 0.1451 0.4832 5344TIP3 H172606 9.985 6.742 4.203 0.7332 -1.5903 1.2520 5344TIP3 H272607 10.037 6.768 4.343 -0.3224 -0.0534 1.3809 5345TIP3 OH272608 8.096 1.023 1.747 -0.1505 0.0120 -0.3301 5345TIP3 H172609 8.009 1.057 1.764 -0.2865 0.2563 -1.3972 5345TIP3 H272610 8.082 0.948 1.689 0.3111 -0.2812 -0.0691 5346TIP3 OH272611 7.602 4.267 1.206 0.4928 -0.5788 -0.0383 5346TIP3 H172612 7.508 4.284 1.200 0.3350 -1.9884 -2.7099 5346TIP3 H272613 7.638 4.347 1.245 -1.7596 0.0628 0.8840 5347TIP3 OH272614 10.424 2.658 1.030 0.0283 0.3508 -0.0712 5347TIP3 H172615 10.368 2.613 1.093 -0.8626 -1.0174 -1.7462 5347TIP3 H272616 10.512 2.627 1.049 -0.1996 0.0894 0.5942 5348TIP3 OH272617 7.518 9.883 11.972 0.2463 -0.3385 -0.0407 5348TIP3 H172618 7.562 9.840 11.899 -0.1459 1.2393 -1.2603 5348TIP3 H272619 7.502 9.813 12.035 2.0085 -1.4600 -0.7498 5349TIP3 OH272620 7.737 8.965 1.385 0.1649 -0.2955 -0.1590 5349TIP3 H172621 7.823 8.923 1.373 -0.7005 -1.5778 -2.3808 5349TIP3 H272622 7.742 9.045 1.334 -0.2545 -0.8508 -1.0900 5350TIP3 OH272623 8.731 0.287 1.890 0.7501 -0.2672 0.4904 5350TIP3 H172624 8.814 0.322 1.855 0.0046 0.3211 -0.7788 5350TIP3 H272625 8.701 0.227 1.822 -0.4107 0.3809 0.4079 5351TIP3 OH272626 9.801 5.099 11.749 -0.2504 0.5697 0.4818 5351TIP3 H172627 9.722 5.048 11.765 -0.6910 0.8280 -0.7296 5351TIP3 H272628 9.867 5.034 11.726 0.0004 0.3267 1.7949 5352TIP3 OH272629 7.909 4.097 9.755 -0.5408 -0.1830 -0.4301 5352TIP3 H172630 7.971 4.062 9.819 -1.4259 0.3606 0.7834 5352TIP3 H272631 7.823 4.070 9.787 -0.9789 -0.5937 -1.8658 5353TIP3 OH272632 4.388 5.740 1.350 -0.2591 -0.4417 -0.2425 5353TIP3 H172633 4.448 5.679 1.392 -1.9910 -0.7085 2.0441 5353TIP3 H272634 4.444 5.798 1.300 1.9037 -0.7043 1.7074 5354TIP3 OH272635 3.806 0.304 9.804 0.1942 -0.1124 0.2802 5354TIP3 H172636 3.884 0.260 9.839 -0.2510 -2.0279 -1.0160 5354TIP3 H272637 3.735 0.241 9.815 -0.5143 0.3320 -1.4737 5355TIP3 OH272638 6.167 1.174 12.750 -0.1150 0.0338 -0.5210 5355TIP3 H172639 6.091 1.146 12.801 -0.0427 0.0694 -0.3932 5355TIP3 H272640 6.223 1.219 12.813 -0.2566 0.5147 -0.7303 5356TIP3 OH272641 6.509 7.814 2.881 0.5596 -0.4558 0.1083 5356TIP3 H172642 6.458 7.887 2.845 -1.1508 -1.2143 0.8921 5356TIP3 H272643 6.516 7.752 2.809 2.4321 0.6156 -0.7145 5357TIP3 OH272644 2.473 10.154 2.230 -0.3909 -0.1414 0.8312 5357TIP3 H172645 2.433 10.193 2.153 0.0690 1.4059 1.3235 5357TIP3 H272646 2.565 10.140 2.205 -0.3028 0.1177 1.0041 5358TIP3 OH272647 6.120 11.559 8.819 -0.6647 0.0127 0.4693 5358TIP3 H172648 6.126 11.527 8.729 0.5006 0.5319 0.3441 5358TIP3 H272649 6.162 11.491 8.872 0.0612 0.4156 0.4264 5359TIP3 OH272650 10.456 5.799 0.409 0.0983 -0.7411 -0.4315 5359TIP3 H172651 10.488 5.738 0.476 -0.2060 -0.6279 -0.1852 5359TIP3 H272652 10.365 5.772 0.394 0.0488 -0.5199 -0.5222 5360TIP3 OH272653 1.634 4.969 9.737 0.1910 -0.1915 0.2137 5360TIP3 H172654 1.706 4.943 9.794 0.8848 0.1669 -0.4800 5360TIP3 H272655 1.604 4.887 9.697 0.5745 -0.2685 0.0854 5361TIP3 OH272656 7.786 7.387 9.881 0.3809 -0.2363 0.6107 5361TIP3 H172657 7.745 7.311 9.922 -1.3541 1.0531 1.4208 5361TIP3 H272658 7.808 7.444 9.954 2.7835 -0.4170 0.1129 5362TIP3 OH272659 5.595 0.461 0.427 -0.0975 0.1448 -0.0169 5362TIP3 H172660 5.623 0.523 0.494 -2.0708 0.4787 0.5586 5362TIP3 H272661 5.646 0.382 0.445 1.4825 1.1496 0.0655 5363TIP3 OH272662 2.080 8.092 0.471 0.4080 -0.1865 -0.0059 5363TIP3 H172663 1.986 8.107 0.480 0.3517 0.2724 -1.3015 5363TIP3 H272664 2.120 8.178 0.481 0.5176 -0.0327 -1.5566 5364TIP3 OH272665 7.273 5.202 8.882 -0.2766 -0.1154 -0.0907 5364TIP3 H172666 7.305 5.151 8.807 1.3897 -0.0447 0.5260 5364TIP3 H272667 7.249 5.287 8.846 -1.6225 -0.8047 -0.8836 5365TIP3 OH272668 4.062 6.031 10.328 -0.6781 -0.2221 0.6988 5365TIP3 H172669 4.052 6.001 10.418 -1.2349 -0.1561 0.6609 5365TIP3 H272670 4.062 6.127 10.335 0.9998 -0.1953 0.8091 5366TIP3 OH272671 10.232 4.536 0.187 -0.6222 0.2581 -0.1725 5366TIP3 H172672 10.160 4.505 0.132 -0.3051 -0.6458 -0.1017 5366TIP3 H272673 10.271 4.456 0.223 0.9154 0.6590 -0.8306 5367TIP3 OH272674 2.242 0.712 9.404 -0.2324 0.3243 -0.2283 5367TIP3 H172675 2.195 0.633 9.380 -0.2784 0.3222 -0.1301 5367TIP3 H272676 2.288 0.738 9.324 -1.8336 1.3398 -0.8569 5368TIP3 OH272677 1.650 0.474 1.819 0.4778 0.2838 0.3587 5368TIP3 H172678 1.694 0.394 1.848 -0.6905 -0.8792 -0.9387 5368TIP3 H272679 1.575 0.482 1.878 0.1691 -0.0193 0.0135 5369TIP3 OH272680 2.463 2.028 9.003 0.1513 -0.0895 -0.2908 5369TIP3 H172681 2.378 2.011 8.962 0.8034 -0.7243 -1.4083 5369TIP3 H272682 2.512 1.947 8.991 0.3060 -0.3941 1.9680 5370TIP3 OH272683 4.177 4.962 2.934 0.6200 0.0605 0.1462 5370TIP3 H172684 4.225 4.950 2.852 0.6796 -0.5642 0.2612 5370TIP3 H272685 4.089 4.927 2.915 1.0692 -1.5079 0.7694 5371TIP3 OH272686 6.765 7.503 11.487 -0.2655 -0.1076 -0.3285 5371TIP3 H172687 6.790 7.435 11.551 -1.5715 0.1238 0.4788 5371TIP3 H272688 6.811 7.581 11.516 0.3192 -0.3649 -0.5582 5372TIP3 OH272689 8.392 2.620 0.364 0.0507 -0.3329 0.1005 5372TIP3 H172690 8.448 2.619 0.287 0.0398 -0.2092 0.0923 5372TIP3 H272691 8.452 2.629 0.438 -0.1008 2.3634 -0.0231 5373TIP3 OH272692 4.552 1.841 2.085 -0.2140 0.0170 -0.6130 5373TIP3 H172693 4.547 1.834 1.990 -1.5758 0.7621 -0.6299 5373TIP3 H272694 4.545 1.935 2.103 -0.1998 -0.1304 0.2243 5374TIP3 OH272695 3.697 11.355 3.081 -0.4825 0.1068 0.2497 5374TIP3 H172696 3.791 11.338 3.068 -0.5981 0.4122 -1.2430 5374TIP3 H272697 3.655 11.304 3.012 -1.4225 -0.0421 0.9299 5375TIP3 OH272698 3.379 5.593 10.598 0.8216 -0.1667 -0.1705 5375TIP3 H172699 3.286 5.605 10.614 1.1787 1.3613 0.9786 5375TIP3 H272700 3.410 5.679 10.569 1.5315 -1.1405 -2.5703 5376TIP3 OH272701 8.999 7.094 3.659 0.6617 -0.0056 0.0420 5376TIP3 H172702 8.917 7.143 3.661 0.1216 -0.9248 0.7798 5376TIP3 H272703 8.973 7.002 3.655 1.6237 -0.3027 -3.6129 5377TIP3 OH272704 8.939 9.597 11.453 -0.3444 0.1463 -0.2631 5377TIP3 H172705 8.928 9.656 11.529 1.4586 -0.2041 0.3361 5377TIP3 H272706 8.978 9.653 11.386 0.1490 -0.0387 -0.1391 5378TIP3 OH272707 7.826 11.646 12.676 -0.0585 0.0804 0.1473 5378TIP3 H172708 7.798 11.559 12.650 1.4050 -0.3322 -0.1496 5378TIP3 H272709 7.914 11.655 12.638 0.6462 0.8942 1.8630 5379TIP3 OH272710 0.404 2.486 3.323 -0.0258 0.0910 0.5224 5379TIP3 H172711 0.484 2.459 3.278 -0.1396 -0.6982 0.7842 5379TIP3 H272712 0.352 2.406 3.329 -0.7958 0.5837 0.4375 5380TIP3 OH272713 1.161 6.488 8.956 0.1572 -0.0665 0.3834 5380TIP3 H172714 1.136 6.470 8.865 -1.9230 0.4320 0.8042 5380TIP3 H272715 1.178 6.401 8.993 0.0570 -0.3512 -0.2140 5381TIP3 OH272716 2.505 10.733 9.225 0.1107 -0.1387 0.1433 5381TIP3 H172717 2.573 10.780 9.272 0.7467 -0.4665 -0.4277 5381TIP3 H272718 2.438 10.713 9.291 0.3635 0.5673 0.6101 5382TIP3 OH272719 6.516 4.869 9.264 0.3301 0.1331 0.1081 5382TIP3 H172720 6.429 4.895 9.235 0.7823 0.3731 -1.0623 5382TIP3 H272721 6.514 4.882 9.359 -1.2267 -0.8299 0.2431 5383TIP3 OH272722 6.555 0.780 11.395 0.5732 -0.1482 -0.5312 5383TIP3 H172723 6.602 0.862 11.379 0.3993 0.0208 -0.1820 5383TIP3 H272724 6.492 0.775 11.323 0.7809 -0.1219 -0.7164 5384TIP3 OH272725 9.106 6.533 9.190 0.2605 0.1172 0.2954 5384TIP3 H172726 9.199 6.517 9.208 1.3458 1.9180 -3.0086 5384TIP3 H272727 9.077 6.591 9.261 2.1908 1.0244 0.3913 5385TIP3 OH272728 0.773 7.277 4.856 1.1015 0.2121 -0.0698 5385TIP3 H172729 0.755 7.324 4.938 0.2109 0.6815 -0.5311 5385TIP3 H272730 0.688 7.267 4.814 1.3201 -1.4856 -0.1729 5386TIP3 OH272731 7.331 9.979 13.025 -0.1245 0.4264 -0.0892 5386TIP3 H172732 7.384 9.926 12.966 1.1837 0.2274 1.2272 5386TIP3 H272733 7.273 10.029 12.967 0.8829 -0.0078 -1.5042 5387TIP3 OH272734 1.350 9.857 1.692 -0.1643 -0.3894 -0.1927 5387TIP3 H172735 1.299 9.797 1.637 -1.8033 0.8905 -0.1491 5387TIP3 H272736 1.372 9.929 1.633 -0.6973 0.3153 0.4555 5388TIP3 OH272737 3.105 6.885 9.261 -0.1141 0.6142 -0.2325 5388TIP3 H172738 3.116 6.806 9.208 1.3753 0.5986 0.0442 5388TIP3 H272739 3.028 6.867 9.315 -0.0996 -0.4522 -0.5313 5389TIP3 OH272740 4.191 5.487 1.237 0.3786 0.1989 -0.1647 5389TIP3 H172741 4.224 5.401 1.209 -1.7048 0.0178 -2.4925 5389TIP3 H272742 4.261 5.548 1.214 1.2842 -0.7088 0.0943 5390TIP3 OH272743 2.092 9.590 0.585 -0.3080 -0.0496 0.1671 5390TIP3 H172744 2.082 9.685 0.591 0.2580 0.0159 0.1052 5390TIP3 H272745 2.079 9.559 0.675 -0.2539 0.1106 0.2307 5391TIP3 OH272746 9.021 6.615 0.613 -0.4457 0.5414 -0.0108 5391TIP3 H172747 8.955 6.683 0.625 -2.4341 -0.9724 -1.6003 5391TIP3 H272748 8.992 6.543 0.670 0.4072 0.2027 0.0125 5392TIP3 OH272749 7.643 7.935 3.267 -0.0624 0.1630 0.4724 5392TIP3 H172750 7.729 7.977 3.271 1.0161 -1.8861 0.1612 5392TIP3 H272751 7.633 7.892 3.352 1.0673 -2.8803 -0.7962 5393TIP3 OH272752 5.787 6.046 1.268 0.4286 0.2784 0.2933 5393TIP3 H172753 5.729 6.092 1.207 2.0533 1.7872 -0.2112 5393TIP3 H272754 5.848 5.999 1.211 1.6360 1.2838 0.6993 5394TIP3 OH272755 1.286 9.689 1.472 -0.3488 -0.7067 -0.2820 5394TIP3 H172756 1.374 9.700 1.436 -0.1924 0.3662 0.3879 5394TIP3 H272757 1.271 9.595 1.470 1.0800 -0.9641 0.1938 5395TIP3 OH272758 7.865 5.767 12.419 0.0871 0.1076 -0.4665 5395TIP3 H172759 7.802 5.705 12.382 1.7772 -1.3524 -1.0135 5395TIP3 H272760 7.843 5.771 12.512 -0.1203 -1.2284 -0.4470 5396TIP3 OH272761 6.147 8.100 0.261 0.1723 -0.0561 0.5388 5396TIP3 H172762 6.104 8.134 0.183 -1.5300 -0.2916 1.3073 5396TIP3 H272763 6.140 8.171 0.325 -1.8450 -1.1082 1.6042 5397TIP3 OH272764 9.039 5.290 5.323 -0.5271 0.5571 -0.9218 5397TIP3 H172765 8.968 5.226 5.326 0.3346 -0.4447 1.9771 5397TIP3 H272766 9.113 5.241 5.287 -0.1570 0.1978 0.2842 5398TIP3 OH272767 3.479 6.435 9.933 0.4074 0.0269 -0.3235 5398TIP3 H172768 3.487 6.433 9.838 0.2422 1.3701 -0.3789 5398TIP3 H272769 3.569 6.420 9.965 0.2201 -2.0651 -0.6231 5399TIP3 OH272770 4.739 9.768 11.040 0.1308 -0.2270 -0.1098 5399TIP3 H172771 4.660 9.724 11.074 -1.0680 2.3325 0.7032 5399TIP3 H272772 4.721 9.861 11.053 3.4991 0.4592 0.4762 5400TIP3 OH272773 8.354 0.585 11.287 0.0833 0.1843 -0.0141 5400TIP3 H172774 8.291 0.556 11.221 -0.4908 2.1405 -0.3965 5400TIP3 H272775 8.308 0.575 11.370 -0.6785 1.3799 -0.2712 5401TIP3 OH272776 9.650 11.655 4.083 0.3625 -0.3763 -0.3811 5401TIP3 H172777 9.691 11.739 4.102 0.4774 -0.6161 0.4954 5401TIP3 H272778 9.713 11.609 4.028 0.3633 0.0561 -0.7391 5402TIP3 OH272779 9.130 6.371 0.223 -0.6355 -0.5258 -0.5752 5402TIP3 H172780 9.043 6.383 0.261 -1.8376 0.1504 -3.2969 5402TIP3 H272781 9.130 6.280 0.193 0.7316 -1.4156 1.8519 5403TIP3 OH272782 0.971 3.918 1.540 0.1546 0.2592 -0.0240 5403TIP3 H172783 0.947 3.959 1.457 -1.4062 1.0875 0.7981 5403TIP3 H272784 0.941 3.827 1.532 -0.4113 0.4589 -0.1977 5404TIP3 OH272785 1.355 2.310 10.833 0.3398 0.1656 0.0038 5404TIP3 H172786 1.276 2.292 10.781 -1.6063 2.6642 1.8823 5404TIP3 H272787 1.427 2.296 10.771 -1.7245 1.0082 -2.7871 5405TIP3 OH272788 5.253 6.039 10.188 -0.1929 -0.3427 0.1509 5405TIP3 H172789 5.217 6.003 10.106 0.5725 -2.0670 0.5188 5405TIP3 H272790 5.344 6.059 10.166 -0.1572 -0.2276 0.4118 5406TIP3 OH272791 0.266 10.500 1.243 -0.4855 -0.0717 -0.2897 5406TIP3 H172792 0.205 10.552 1.295 -1.3936 -1.1589 -0.2104 5406TIP3 H272793 0.337 10.478 1.303 -1.1447 -0.6737 0.2889 5407TIP3 OH272794 10.636 0.897 12.759 0.5531 0.4961 -0.0647 5407TIP3 H172795 10.599 0.974 12.802 -2.3910 -0.4544 -0.6099 5407TIP3 H272796 10.612 0.824 12.816 1.5112 -0.2061 -0.5438 5408TIP3 OH272797 4.787 7.389 1.409 -0.6610 0.3669 0.4306 5408TIP3 H172798 4.874 7.351 1.397 -1.3843 -1.4110 0.4931 5408TIP3 H272799 4.773 7.389 1.503 -0.8633 0.2874 0.4022 5409TIP3 OH272800 6.096 5.322 3.197 -0.1777 -0.7572 0.2948 5409TIP3 H172801 6.044 5.247 3.169 0.4279 -1.2195 0.3805 5409TIP3 H272802 6.183 5.286 3.212 -0.2485 -0.3302 1.8391 5410TIP3 OH272803 3.135 7.436 2.671 -0.5430 -0.3323 -0.1112 5410TIP3 H172804 3.142 7.517 2.619 1.2202 -0.3403 0.0410 5410TIP3 H272805 3.160 7.367 2.610 4.6395 -0.0874 1.2692 5411TIP3 OH272806 4.128 9.489 1.182 0.0294 0.3880 -0.1724 5411TIP3 H172807 4.105 9.546 1.108 0.6973 0.0098 -0.6904 5411TIP3 H272808 4.055 9.427 1.187 -0.5248 1.0431 0.1621 5412TIP3 OH272809 7.239 5.910 12.270 0.2525 0.2222 -0.0595 5412TIP3 H172810 7.239 6.001 12.299 3.0202 0.1593 0.3661 5412TIP3 H272811 7.193 5.912 12.185 -0.7020 1.7757 0.4557 5413TIP3 OH272812 7.459 10.517 10.225 0.2648 -0.3350 0.0844 5413TIP3 H172813 7.382 10.565 10.257 0.0438 -0.3829 -0.3590 5413TIP3 H272814 7.453 10.524 10.129 1.8060 1.1890 0.0676 5414TIP3 OH272815 8.679 6.469 0.368 -0.2393 0.3643 0.8046 5414TIP3 H172816 8.610 6.516 0.323 0.7769 0.7068 -0.4389 5414TIP3 H272817 8.641 6.446 0.453 -2.0943 -0.0480 -0.0912 5415TIP3 OH272818 8.308 6.429 10.490 -0.0887 -0.1055 0.2167 5415TIP3 H172819 8.376 6.361 10.492 -1.1392 -1.2967 -1.3892 5415TIP3 H272820 8.230 6.385 10.525 -0.7929 0.2400 -0.8737 5416TIP3 OH272821 7.334 0.954 9.109 -0.2553 0.3588 -0.5056 5416TIP3 H172822 7.377 0.983 9.189 0.5146 1.8423 -1.4148 5416TIP3 H272823 7.241 0.966 9.126 -0.1128 0.4795 0.2363 5417TIP3 OH272824 3.780 10.911 11.307 -0.4396 0.0809 -0.8561 5417TIP3 H172825 3.684 10.919 11.301 -0.6051 0.6658 1.3540 5417TIP3 H272826 3.794 10.845 11.375 0.7546 -0.7164 -1.8550 5418TIP3 OH272827 0.742 0.659 10.284 0.3962 -0.3913 0.3821 5418TIP3 H172828 0.785 0.574 10.286 1.0368 -0.0803 0.1415 5418TIP3 H272829 0.811 0.721 10.308 0.1151 0.1308 -0.1317 5419TIP3 OH272830 8.466 8.942 9.845 -0.0656 0.5692 -0.1188 5419TIP3 H172831 8.442 8.977 9.931 1.6046 -0.9035 1.0284 5419TIP3 H272832 8.441 8.850 9.849 0.0836 0.4723 -1.1995 5420TIP3 OH272833 9.170 10.191 8.738 -0.3371 0.4117 -1.2227 5420TIP3 H172834 9.221 10.209 8.658 -0.3593 -0.8368 -1.5291 5420TIP3 H272835 9.125 10.109 8.720 -0.3134 0.0938 0.0968 5421TIP3 OH272836 11.641 1.693 12.287 -0.2144 0.1252 0.4427 5421TIP3 H172837 11.587 1.644 12.349 1.0536 -0.2873 1.2521 5421TIP3 H272838 11.713 1.633 12.265 -0.4725 0.3701 -1.2077 5422TIP3 OH272839 8.244 8.886 2.658 -0.1753 0.0211 0.0914 5422TIP3 H172840 8.184 8.955 2.629 -0.6549 -0.2822 0.3508 5422TIP3 H272841 8.331 8.925 2.648 -0.3255 -0.0018 -1.5427 5423TIP3 OH272842 2.382 10.162 2.486 -0.1900 -0.8251 0.4041 5423TIP3 H172843 2.417 10.191 2.402 0.4338 -1.1592 0.5346 5423TIP3 H272844 2.458 10.166 2.545 -0.8493 0.4036 1.2112 5424TIP3 OH272845 6.669 3.596 4.616 0.2453 -0.2422 0.2723 5424TIP3 H172846 6.742 3.551 4.659 -0.2442 -1.0110 0.3169 5424TIP3 H272847 6.596 3.534 4.621 0.4967 -0.9997 -2.8460 5425TIP3 OH272848 9.019 8.867 10.190 -0.0349 -0.4624 0.1599 5425TIP3 H172849 8.970 8.823 10.259 0.2366 0.1564 0.7625 5425TIP3 H272850 9.054 8.796 10.136 1.1963 -1.0492 1.6710 5426TIP3 OH272851 9.817 9.573 2.062 0.2100 0.0193 -0.0176 5426TIP3 H172852 9.780 9.559 2.149 0.2951 -1.2765 -0.1626 5426TIP3 H272853 9.894 9.516 2.060 -0.3451 -0.7397 -1.2672 5427TIP3 OH272854 4.439 6.626 2.472 0.0363 0.4848 0.0975 5427TIP3 H172855 4.503 6.686 2.512 -0.5677 0.6349 0.8661 5427TIP3 H272856 4.492 6.569 2.416 1.2710 -1.0980 2.6524 5428TIP3 OH272857 3.664 3.824 10.307 -0.8160 0.1227 -0.3024 5428TIP3 H172858 3.682 3.773 10.228 0.3578 0.2797 -0.1541 5428TIP3 H272859 3.571 3.843 10.303 -1.2256 -1.8039 -0.5022 5429TIP3 OH272860 9.253 6.781 12.226 -0.0856 -0.1099 0.0962 5429TIP3 H172861 9.282 6.711 12.284 1.4920 -0.0588 -0.5562 5429TIP3 H272862 9.334 6.825 12.200 -0.7257 -0.0779 -2.0565 5430TIP3 OH272863 3.251 4.604 2.536 -0.9069 0.2274 -0.4316 5430TIP3 H172864 3.336 4.645 2.551 0.1666 -2.4964 1.7193 5430TIP3 H272865 3.195 4.675 2.505 2.1569 2.0875 -2.1614 5431TIP3 OH272866 3.786 4.402 10.891 -0.4199 -0.4062 0.3567 5431TIP3 H172867 3.695 4.428 10.906 -1.1369 -1.8210 -1.1644 5431TIP3 H272868 3.838 4.474 10.925 -2.1539 0.9147 0.3270 5432TIP3 OH272869 4.624 11.360 1.961 -0.1790 -0.8582 0.1191 5432TIP3 H172870 4.592 11.438 2.005 -1.0747 -1.7781 1.1818 5432TIP3 H272871 4.629 11.384 1.869 0.5405 0.7455 0.5461 5433TIP3 OH272872 8.928 2.308 3.792 -0.5268 0.7813 0.1285 5433TIP3 H172873 8.834 2.304 3.775 -0.3056 -0.4093 -0.9192 5433TIP3 H272874 8.968 2.309 3.706 0.4254 1.5926 0.5637 5434TIP3 OH272875 2.615 3.000 4.369 0.6814 0.2716 0.3395 5434TIP3 H172876 2.619 2.920 4.421 0.9846 0.4764 0.6321 5434TIP3 H272877 2.583 3.067 4.429 0.2115 0.3250 0.0369 5435TIP3 OH272878 10.182 4.060 8.812 -0.0399 0.3524 0.2200 5435TIP3 H172879 10.143 4.147 8.804 1.1500 0.8117 -0.8457 5435TIP3 H272880 10.271 4.070 8.778 0.4424 -1.0632 0.9876 5436TIP3 OH272881 7.039 11.696 2.861 0.0413 -0.3203 0.1881 5436TIP3 H172882 7.044 11.603 2.840 2.8536 -0.2842 0.3466 5436TIP3 H272883 7.105 11.738 2.806 1.0215 1.1047 2.2856 5437TIP3 OH272884 4.541 0.896 4.257 0.2114 -0.0441 0.2636 5437TIP3 H172885 4.597 0.850 4.194 0.7779 -0.6260 1.1627 5437TIP3 H272886 4.594 0.900 4.337 -0.0061 1.7740 0.3497 5438TIP3 OH272887 6.293 5.828 2.865 -0.0975 -0.5275 0.0965 5438TIP3 H172888 6.284 5.749 2.812 -1.5712 -1.5069 1.6889 5438TIP3 H272889 6.385 5.829 2.891 0.1240 -1.2602 -0.6116 5439TIP3 OH272890 3.475 1.774 0.382 -0.5402 -0.3137 0.4834 5439TIP3 H172891 3.482 1.678 0.384 -1.1610 -0.4125 -0.9294 5439TIP3 H272892 3.410 1.794 0.449 -1.8335 -1.0530 -0.5135 5440TIP3 OH272893 4.560 11.212 12.426 -0.2049 0.0150 0.2497 5440TIP3 H172894 4.593 11.254 12.347 -0.1202 0.4187 0.5005 5440TIP3 H272895 4.580 11.119 12.414 -2.0983 -0.2675 -1.1873 5441TIP3 OH272896 8.833 1.190 3.469 -0.2094 0.6884 0.5580 5441TIP3 H172897 8.769 1.138 3.421 1.5323 -1.2161 0.1123 5441TIP3 H272898 8.835 1.150 3.556 1.1550 -0.0719 0.2110 5442TIP3 OH272899 6.011 9.076 9.888 0.7117 0.7374 0.3233 5442TIP3 H172900 6.078 9.009 9.902 -0.6714 -0.6060 0.7305 5442TIP3 H272901 6.000 9.116 9.975 0.0052 -0.0027 0.5812 5443TIP3 OH272902 2.262 2.712 11.854 -0.4354 0.2350 -0.0614 5443TIP3 H172903 2.349 2.697 11.818 -0.2228 1.7627 -0.2770 5443TIP3 H272904 2.277 2.732 11.946 -0.2647 2.5733 -0.5160 5444TIP3 OH272905 9.769 7.525 2.655 0.8069 0.0473 -0.3558 5444TIP3 H172906 9.795 7.617 2.648 1.5733 -0.1449 -0.1698 5444TIP3 H272907 9.674 7.527 2.668 0.6561 0.7693 -1.4453 5445TIP3 OH272908 10.363 6.227 9.954 0.1185 0.2125 0.1601 5445TIP3 H172909 10.409 6.169 10.015 0.1537 -2.3590 -2.1119 5445TIP3 H272910 10.290 6.174 9.922 0.4228 1.2160 -2.4114 5446TIP3 OH272911 5.362 9.411 12.987 -0.3381 0.2736 -0.0881 5446TIP3 H172912 5.345 9.423 12.894 0.8965 -0.3692 -0.4307 5446TIP3 H272913 5.289 9.358 13.018 0.3742 -1.5320 -1.2549 5447TIP3 OH272914 9.538 1.679 9.625 0.0624 -0.0089 -1.1386 5447TIP3 H172915 9.583 1.663 9.708 -1.1374 -0.3070 -0.5254 5447TIP3 H272916 9.469 1.741 9.647 -0.2301 -0.0463 -1.9376 5448TIP3 OH272917 8.960 8.901 2.416 0.0042 -0.1633 -0.1044 5448TIP3 H172918 8.894 8.842 2.380 0.2031 -0.5849 0.2013 5448TIP3 H272919 8.915 8.949 2.486 -0.3200 0.4896 -0.7528 5449TIP3 OH272920 1.840 5.267 10.924 0.1425 -0.1858 -0.4905 5449TIP3 H172921 1.890 5.349 10.933 0.8460 -0.8132 2.4679 5449TIP3 H272922 1.755 5.295 10.890 0.8671 1.5565 -1.0176 5450TIP3 OH272923 4.866 1.578 11.723 -0.5660 0.0488 -0.1782 5450TIP3 H172924 4.873 1.485 11.743 0.8193 0.3798 1.0822 5450TIP3 H272925 4.935 1.595 11.660 1.3049 0.7362 1.9005 5451TIP3 OH272926 11.117 2.746 0.462 0.3420 -0.5784 -0.1610 5451TIP3 H172927 11.079 2.834 0.465 1.1875 -0.1091 -2.1043 5451TIP3 H272928 11.131 2.724 0.554 -0.1491 1.2056 0.3917 5452TIP3 OH272929 11.361 3.431 11.005 -0.2516 0.1808 0.1504 5452TIP3 H172930 11.452 3.403 11.001 0.8364 3.4112 -1.4578 5452TIP3 H272931 11.336 3.417 11.097 0.5065 -4.1507 -0.0710 5453TIP3 OH272932 0.888 3.617 1.538 0.0726 -0.0802 -0.1400 5453TIP3 H172933 0.976 3.589 1.563 0.9437 1.7912 -0.9172 5453TIP3 H272934 0.864 3.559 1.465 1.2192 0.2222 -0.7775 5454TIP3 OH272935 4.600 10.594 2.395 -0.8741 0.5263 -0.0248 5454TIP3 H172936 4.517 10.547 2.381 -0.6131 0.3148 -0.9187 5454TIP3 H272937 4.573 10.680 2.427 -1.4163 0.2324 0.3209 5455TIP3 OH272938 4.405 8.495 1.571 0.0689 0.1343 -0.1475 5455TIP3 H172939 4.371 8.488 1.660 -0.1516 2.4946 0.0172 5455TIP3 H272940 4.461 8.418 1.561 -0.6839 -0.7077 1.6710 5456TIP3 OH272941 0.675 11.053 10.558 0.9237 0.1082 -0.1317 5456TIP3 H172942 0.767 11.053 10.530 0.8185 0.2244 -0.4834 5456TIP3 H272943 0.670 11.120 10.626 1.0766 0.1761 -0.1873 5457TIP3 OH272944 11.780 0.572 1.585 0.3527 0.2320 0.2416 5457TIP3 H172945 11.833 0.616 1.517 -1.8670 2.9901 0.1052 5457TIP3 H272946 11.787 0.630 1.661 -2.4537 0.7691 0.1707 5458TIP3 OH272947 4.445 3.385 3.630 -0.0688 -1.1549 -0.1261 5458TIP3 H172948 4.520 3.326 3.623 -0.3190 -1.5422 0.3633 5458TIP3 H272949 4.371 3.334 3.599 -0.0817 -0.6615 -0.9272 5459TIP3 OH272950 7.767 5.722 4.170 0.8339 -0.1325 0.0226 5459TIP3 H172951 7.699 5.661 4.144 1.3642 -0.7400 0.0241 5459TIP3 H272952 7.800 5.688 4.253 -1.2956 2.1382 1.9726 5460TIP3 OH272953 3.781 2.355 1.379 0.1150 0.1236 0.0069 5460TIP3 H172954 3.873 2.356 1.408 -0.1971 2.8515 1.2829 5460TIP3 H272955 3.777 2.423 1.311 -0.7388 -0.8724 -0.9741 5461TIP3 OH272956 6.126 6.568 1.181 0.0923 0.4667 -0.5415 5461TIP3 H172957 6.071 6.646 1.173 -1.3615 -0.6262 -1.7400 5461TIP3 H272958 6.158 6.570 1.271 -1.0700 1.6951 -0.1248 5462TIP3 OH272959 6.908 7.144 1.781 -0.2466 -0.3912 -0.0800 5462TIP3 H172960 6.871 7.076 1.724 0.1110 0.1658 -1.0114 5462TIP3 H272961 6.901 7.108 1.869 1.0764 -2.1917 -0.6312 5463TIP3 OH272962 2.049 4.815 11.755 -0.4806 -0.5706 0.2300 5463TIP3 H172963 2.063 4.735 11.703 -1.6639 0.6617 -2.1631 5463TIP3 H272964 2.095 4.799 11.837 0.6669 -3.0703 -0.8033 5464TIP3 OH272965 3.345 4.774 3.103 0.2112 -0.0786 0.2050 5464TIP3 H172966 3.357 4.794 3.010 -1.4509 0.6680 0.1033 5464TIP3 H272967 3.269 4.827 3.129 1.2308 0.4808 2.2461 5465TIP3 OH272968 9.584 6.270 9.923 -0.3444 0.3843 -0.6670 5465TIP3 H172969 9.609 6.306 9.838 -1.4369 3.2590 0.1048 5465TIP3 H272970 9.654 6.298 9.982 -0.5872 0.1497 -0.2648 5466TIP3 OH272971 4.035 9.466 4.016 -0.0558 0.1212 0.2412 5466TIP3 H172972 4.119 9.493 4.053 -0.7299 0.7165 1.3546 5466TIP3 H272973 4.024 9.523 3.939 -0.4131 1.5153 1.2921 5467TIP3 OH272974 9.600 0.383 4.114 -0.2507 -0.0407 -0.7430 5467TIP3 H172975 9.591 0.423 4.028 -0.4968 2.9231 0.5706 5467TIP3 H272976 9.685 0.413 4.145 -0.1061 -1.1950 0.0375 5468TIP3 OH272977 7.529 10.976 11.119 0.1100 -0.5843 -0.1612 5468TIP3 H172978 7.467 11.048 11.108 0.0997 -0.6827 -0.7922 5468TIP3 H272979 7.597 11.012 11.175 -0.6338 -0.5523 0.7502 5469TIP3 OH272980 2.424 3.878 13.028 -0.4399 -0.3269 -0.2376 5469TIP3 H172981 2.512 3.892 12.992 -0.9595 1.7499 -0.8355 5469TIP3 H272982 2.391 3.801 12.980 1.2144 -1.5045 0.4071 5470TIP3 OH272983 3.530 4.655 1.932 0.6005 -0.0195 -0.2199 5470TIP3 H172984 3.539 4.675 1.839 -1.6417 0.6591 -0.3551 5470TIP3 H272985 3.439 4.624 1.941 1.0153 -0.8261 1.6155 5471TIP3 OH272986 0.048 5.600 1.920 -0.3074 0.1858 -0.3055 5471TIP3 H172987 0.046 5.505 1.912 -1.9836 0.0101 1.4893 5471TIP3 H272988 -0.031 5.629 1.873 -1.4776 0.3733 1.6508 5472TIP3 OH272989 8.070 10.999 2.420 0.3607 -0.3804 0.0649 5472TIP3 H172990 8.090 11.064 2.352 -0.3702 -0.0569 0.1524 5472TIP3 H272991 8.147 10.942 2.421 1.3506 0.8982 0.4803 5473TIP3 OH272992 4.328 11.587 8.058 0.1557 -1.0049 0.2915 5473TIP3 H172993 4.305 11.667 8.011 3.0789 -0.0757 0.2452 5473TIP3 H272994 4.416 11.604 8.094 0.8670 -4.1444 0.3618 5474TIP3 OH272995 7.370 5.580 12.224 -0.5930 -0.3806 -0.0686 5474TIP3 H172996 7.413 5.566 12.140 0.6120 -0.6070 0.5554 5474TIP3 H272997 7.278 5.593 12.203 -0.4244 -1.1710 -1.3557 5475TIP3 OH272998 9.589 3.239 3.993 -0.1515 -0.3122 -0.2198 5475TIP3 H172999 9.560 3.286 4.071 1.4164 -1.4569 1.1234 5475TIP3 H273000 9.644 3.303 3.946 1.3694 -0.4836 1.2167 5476TIP3 OH273001 2.044 5.234 2.431 -0.0468 -0.1959 0.4260 5476TIP3 H173002 2.117 5.276 2.476 0.2011 -0.7116 0.5058 5476TIP3 H273003 2.085 5.173 2.370 -0.4139 -0.6872 0.6625 5477TIP3 OH273004 10.450 1.124 11.879 -0.1428 0.8205 -0.6255 5477TIP3 H173005 10.405 1.105 11.797 0.8659 -0.5213 -0.9097 5477TIP3 H273006 10.386 1.170 11.933 -1.7719 -0.7885 -1.0985 5478TIP3 OH273007 7.532 3.261 10.034 -0.2400 -1.0237 0.2675 5478TIP3 H173008 7.597 3.191 10.041 0.7212 -0.3984 -1.7681 5478TIP3 H273009 7.498 3.254 9.945 1.4339 2.3250 -0.7981 5479TIP3 OH273010 0.982 3.055 0.805 -0.3245 -0.1561 0.4080 5479TIP3 H173011 1.071 3.077 0.776 -0.5048 -1.9276 -1.7801 5479TIP3 H273012 0.986 2.961 0.823 -2.0270 -0.5642 -1.0789 5480TIP3 OH273013 5.832 3.238 4.022 0.1502 0.4310 0.2646 5480TIP3 H173014 5.821 3.325 4.059 -1.3166 0.9975 -1.3985 5480TIP3 H273015 5.743 3.208 4.004 0.7183 -0.7101 -0.7546 5481TIP3 OH273016 10.711 6.959 0.797 -0.7837 0.0885 -0.6204 5481TIP3 H173017 10.627 6.980 0.837 -0.4543 0.4670 -0.1023 5481TIP3 H273018 10.720 7.022 0.725 -1.4598 -0.7120 -1.4309 5482TIP3 OH273019 4.533 4.629 12.031 -0.0312 -0.1948 0.2326 5482TIP3 H173020 4.571 4.558 12.084 -1.9824 -0.8862 0.8037 5482TIP3 H273021 4.578 4.708 12.062 -0.7643 -0.6260 2.6824 5483TIP3 OH273022 0.422 4.403 10.092 -0.1154 -0.4920 0.6157 5483TIP3 H173023 0.370 4.363 10.163 -0.3659 0.2368 0.8454 5483TIP3 H273024 0.381 4.371 10.012 0.1538 -1.3061 0.7850 5484TIP3 OH273025 6.562 2.825 4.341 -0.0959 -0.4429 0.5993 5484TIP3 H173026 6.468 2.842 4.331 -1.1681 -4.9617 0.8722 5484TIP3 H273027 6.576 2.824 4.436 0.1801 -0.0987 0.5640 5485TIP3 OH273028 1.641 10.657 11.919 0.2611 -0.1404 0.6425 5485TIP3 H173029 1.719 10.707 11.940 2.0506 -0.2334 -4.4964 5485TIP3 H273030 1.596 10.708 11.852 -1.3775 -2.3673 -0.1114 5486TIP3 OH273031 2.290 11.123 11.758 0.0653 0.5843 -0.5749 5486TIP3 H173032 2.345 11.181 11.811 -0.1742 0.3750 -0.0966 5486TIP3 H273033 2.337 11.039 11.757 -1.5172 -0.4429 2.1189 5487TIP3 OH273034 4.028 0.876 3.523 -0.4001 0.1497 0.6996 5487TIP3 H173035 4.122 0.875 3.540 -0.1813 0.2125 -0.4380 5487TIP3 H273036 4.007 0.968 3.508 0.0759 -0.1818 -2.6346 5488TIP3 OH273037 9.458 4.646 0.364 0.0923 -0.0598 0.1122 5488TIP3 H173038 9.425 4.604 0.442 1.3802 0.6373 1.0748 5488TIP3 H273039 9.456 4.578 0.296 3.2660 -2.1986 1.8732 5489TIP3 OH273040 5.057 5.155 3.513 -0.0271 -0.0342 -0.7381 5489TIP3 H173041 5.122 5.216 3.548 0.3534 -0.6531 -0.3410 5489TIP3 H273042 5.032 5.101 3.589 -0.9397 0.1427 -0.9088 5490TIP3 OH273043 8.598 0.534 10.584 -0.0544 -0.4551 0.4097 5490TIP3 H173044 8.665 0.532 10.515 -0.8827 0.7762 -0.4602 5490TIP3 H273045 8.521 0.495 10.543 0.3006 -2.6168 1.6647 5491TIP3 OH273046 0.946 1.281 1.058 0.2321 -0.8531 0.2190 5491TIP3 H173047 0.994 1.287 1.141 -1.7555 -0.9061 1.4455 5491TIP3 H273048 0.983 1.204 1.015 1.7526 -0.4439 0.7224 5492TIP3 OH273049 0.084 5.679 12.533 -0.3131 -0.3862 -0.4199 5492TIP3 H173050 0.059 5.744 12.599 0.5843 1.1820 -1.5529 5492TIP3 H273051 0.157 5.632 12.573 -0.4587 -0.1724 0.1130 5493TIP3 OH273052 2.524 0.399 0.763 0.0246 -0.4283 0.0899 5493TIP3 H173053 2.550 0.432 0.677 1.6418 0.8052 0.9756 5493TIP3 H273054 2.603 0.355 0.796 -0.1012 0.3160 1.4735 5494TIP3 OH273055 11.038 3.630 4.162 -0.5768 -0.1012 0.1762 5494TIP3 H173056 11.076 3.636 4.249 -0.9056 3.2377 0.2337 5494TIP3 H273057 11.069 3.546 4.127 1.1933 -0.6133 2.7193 5495TIP3 OH273058 10.339 10.383 4.375 0.1259 0.1714 -0.0800 5495TIP3 H173059 10.258 10.431 4.360 -0.1352 -0.4897 -0.8383 5495TIP3 H273060 10.314 10.315 4.439 0.8358 1.9049 2.1615 5496TIP3 OH273061 11.660 11.561 12.745 -0.0652 0.5376 0.4823 5496TIP3 H173062 11.736 11.619 12.753 0.5143 0.0769 -1.2696 5496TIP3 H273063 11.585 11.620 12.746 0.3279 1.0533 1.6479 5497TIP3 OH273064 7.389 11.443 3.355 -0.2963 -0.0175 0.2062 5497TIP3 H173065 7.307 11.469 3.398 -0.2954 0.9028 -0.3230 5497TIP3 H273066 7.410 11.517 3.298 0.2281 -0.7891 -0.6250 5498TIP3 OH273067 1.675 4.868 4.514 -0.3401 0.6060 0.3250 5498TIP3 H173068 1.591 4.888 4.473 -0.3461 0.7211 0.3922 5498TIP3 H273069 1.674 4.917 4.596 -0.2141 0.5948 0.3335 5499TIP3 OH273070 6.783 6.242 1.303 -0.0168 -0.1186 -0.1328 5499TIP3 H173071 6.865 6.276 1.340 -0.0948 -0.5248 0.4300 5499TIP3 H273072 6.771 6.292 1.222 -0.1056 1.1652 0.6386 5500TIP3 OH273073 4.541 0.098 12.044 -0.3965 -0.1856 -0.1687 5500TIP3 H173074 4.539 0.056 11.957 2.9888 -0.0764 -0.4234 5500TIP3 H273075 4.557 0.026 12.105 -0.1039 0.0716 0.0592 5501TIP3 OH273076 1.194 7.775 0.746 -0.2429 -0.2228 -0.2934 5501TIP3 H173077 1.286 7.764 0.721 -0.4079 1.4002 -1.7805 5501TIP3 H273078 1.197 7.821 0.830 0.2877 -1.5575 0.4472 5502TIP3 OH273079 6.073 1.169 9.106 0.6975 0.3200 -0.8999 5502TIP3 H173080 6.148 1.206 9.153 -0.5507 1.4206 0.2841 5502TIP3 H273081 5.998 1.219 9.137 -0.7461 -1.6598 -1.0226 5503TIP3 OH273082 3.995 1.997 0.071 0.7594 0.0544 -0.7559 5503TIP3 H173083 3.938 2.068 0.101 1.1161 0.3326 -0.7384 5503TIP3 H273084 4.069 1.999 0.131 -0.5883 -2.2482 1.2116 5504TIP3 OH273085 0.152 0.793 9.654 -0.8488 -0.2133 -0.1621 5504TIP3 H173086 0.137 0.865 9.592 0.9617 -0.5999 -1.1154 5504TIP3 H273087 0.079 0.799 9.715 -0.5082 2.7445 0.1106 5505TIP3 OH273088 7.929 3.694 9.793 0.5965 -0.0995 -0.3785 5505TIP3 H173089 7.901 3.624 9.733 3.6272 -1.4934 -0.3406 5505TIP3 H273090 7.933 3.772 9.738 2.1257 -1.0959 -1.7692 5506TIP3 OH273091 10.760 9.655 11.904 -0.3325 -0.3474 -0.1629 5506TIP3 H173092 10.824 9.660 11.975 -1.0222 -0.4583 0.4860 5506TIP3 H273093 10.755 9.744 11.870 1.0704 -0.5786 -1.0595 5507TIP3 OH273094 8.718 0.329 3.905 0.0776 -0.1906 0.4293 5507TIP3 H173095 8.650 0.392 3.878 0.7945 0.2558 -0.4030 5507TIP3 H273096 8.773 0.319 3.827 0.9695 -0.5306 1.0859 5508TIP3 OH273097 6.813 2.419 11.972 -0.1664 -0.0660 0.2147 5508TIP3 H173098 6.750 2.439 12.042 0.5964 3.3159 0.0702 5508TIP3 H273099 6.766 2.438 11.891 0.2340 0.0181 -0.0007 5509TIP3 OH273100 2.795 10.440 4.169 -0.4072 -0.1499 -0.0462 5509TIP3 H173101 2.789 10.489 4.252 -0.1602 0.3115 -0.2936 5509TIP3 H273102 2.747 10.494 4.106 -3.2144 -1.9332 0.3998 5510TIP3 OH273103 4.482 10.366 1.120 -0.0157 -0.3361 0.4955 5510TIP3 H173104 4.484 10.428 1.193 1.1801 -0.9193 0.9874 5510TIP3 H273105 4.549 10.302 1.142 -0.3799 -1.1191 -0.6108 5511TIP3 OH273106 0.217 7.692 10.871 0.4512 0.1495 -0.1379 5511TIP3 H173107 0.195 7.770 10.923 -0.7059 -0.0757 -0.2705 5511TIP3 H273108 0.149 7.688 10.804 0.4848 -0.9981 -0.1129 5512TIP3 OH273109 8.434 9.172 9.375 0.1854 0.2417 -0.1702 5512TIP3 H173110 8.385 9.094 9.401 -2.1818 0.3807 -3.5536 5512TIP3 H273111 8.510 9.138 9.329 -0.3904 -0.1018 -0.8858 5513TIP3 OH273112 2.261 3.199 2.537 0.6983 0.1819 0.4625 5513TIP3 H173113 2.185 3.240 2.577 1.1267 0.2367 1.2451 5513TIP3 H273114 2.237 3.186 2.446 0.8246 2.9292 -0.0358 5514TIP3 OH273115 5.642 11.037 2.473 -0.0506 -0.1236 0.2135 5514TIP3 H173116 5.714 11.100 2.481 -0.5753 0.4504 0.4713 5514TIP3 H273117 5.684 10.952 2.481 0.3017 0.2193 3.1759 5515TIP3 OH273118 9.458 5.747 9.116 -0.1542 -0.2665 -0.7737 5515TIP3 H173119 9.517 5.805 9.068 0.3290 0.5467 0.7235 5515TIP3 H273120 9.374 5.755 9.071 -0.0969 1.6304 -0.6281 5516TIP3 OH273121 10.657 10.030 12.809 0.0987 0.4249 0.1189 5516TIP3 H173122 10.734 10.044 12.754 0.5066 -1.2251 0.2208 5516TIP3 H273123 10.689 10.047 12.898 0.9967 -2.2714 0.4067 5517TIP3 OH273124 2.838 4.388 9.282 -0.2796 -0.3061 0.3244 5517TIP3 H173125 2.808 4.377 9.372 -2.5144 0.0383 -0.3034 5517TIP3 H273126 2.796 4.470 9.253 -0.2842 -0.8447 -1.2718 5518TIP3 OH273127 5.916 5.733 3.807 -0.0334 0.4527 0.1680 5518TIP3 H173128 5.990 5.730 3.866 -0.4810 -0.5176 0.7143 5518TIP3 H273129 5.839 5.741 3.865 -0.3188 2.5690 -0.4243 5519TIP3 OH273130 7.458 8.693 8.989 0.2455 -0.8129 0.1762 5519TIP3 H173131 7.442 8.727 9.077 0.4490 0.1274 -0.1371 5519TIP3 H273132 7.371 8.677 8.953 0.1157 -0.1118 0.1508 5520TIP3 OH273133 3.075 5.135 10.673 0.0794 -0.0724 0.0051 5520TIP3 H173134 3.079 5.222 10.635 -0.6387 0.1838 0.4947 5520TIP3 H273135 2.992 5.133 10.720 0.6713 -0.5746 1.0676 5521TIP3 OH273136 0.894 6.900 1.529 0.1647 -0.1167 -0.0029 5521TIP3 H173137 0.832 6.889 1.602 -0.6320 -0.6045 -0.7393 5521TIP3 H273138 0.961 6.833 1.545 -0.3183 -0.6199 -0.0153 5522TIP3 OH273139 2.925 5.636 8.007 -0.2876 0.5321 0.3286 5522TIP3 H173140 2.863 5.667 7.940 -1.4089 -1.1482 0.5109 5522TIP3 H273141 2.972 5.564 7.965 0.9643 1.2330 0.4867 5523TIP3 OH273142 6.667 6.550 12.299 -0.0279 -1.0407 0.0690 5523TIP3 H173143 6.643 6.642 12.310 -2.0338 -1.5848 0.7434 5523TIP3 H273144 6.762 6.548 12.311 0.1354 0.9840 -0.4577 5524TIP3 OH273145 8.706 3.775 2.691 0.3679 -0.1680 -0.0146 5524TIP3 H173146 8.679 3.699 2.640 -0.5268 1.1531 -1.5915 5524TIP3 H273147 8.801 3.771 2.691 0.3756 -0.5146 -1.3421 5525TIP3 OH273148 0.835 0.389 10.304 -0.2308 0.0951 0.1183 5525TIP3 H173149 0.858 0.305 10.264 -0.4837 0.2958 -0.4565 5525TIP3 H273150 0.905 0.405 10.368 0.1163 -0.2882 -0.1617 5526TIP3 OH273151 6.750 0.833 9.720 0.2643 0.0291 0.1965 5526TIP3 H173152 6.740 0.910 9.664 1.5815 0.5204 0.5900 5526TIP3 H273153 6.839 0.840 9.754 -0.0803 -0.9262 1.3610 5527TIP3 OH273154 3.767 6.339 3.151 -0.2326 -0.2328 -0.3323 5527TIP3 H173155 3.858 6.310 3.156 -0.0848 0.0331 -1.1961 5527TIP3 H273156 3.762 6.388 3.068 -1.7100 -2.1993 -1.4879 5528TIP3 OH273157 1.081 10.878 0.445 -0.8657 0.7200 -0.7919 5528TIP3 H173158 1.136 10.873 0.366 0.3966 -0.5024 0.1081 5528TIP3 H273159 1.057 10.787 0.464 -0.3020 0.8604 0.7746 5529TIP3 OH273160 6.212 6.462 9.702 0.0855 0.1358 -0.1315 5529TIP3 H173161 6.230 6.514 9.624 -0.2807 0.9955 0.3526 5529TIP3 H273162 6.197 6.526 9.772 -0.5001 -0.6101 0.4486 5530TIP3 OH273163 9.490 6.725 2.663 -0.5749 0.0909 -0.1968 5530TIP3 H173164 9.539 6.777 2.727 -0.0990 0.0284 -0.5008 5530TIP3 H273165 9.457 6.789 2.600 -0.2497 0.0668 -0.3997 5531TIP3 OH273166 2.421 8.052 11.962 0.1481 0.5212 0.5686 5531TIP3 H173167 2.414 8.095 11.877 0.7744 0.3298 0.4159 5531TIP3 H273168 2.492 7.989 11.952 0.7710 1.0530 1.4614 5532TIP3 OH273169 3.405 5.760 10.231 -0.5709 0.6707 -0.4394 5532TIP3 H173170 3.316 5.789 10.211 -0.9043 0.1099 0.1710 5532TIP3 H273171 3.405 5.667 10.208 0.2619 0.9669 -1.6948 5533TIP3 OH273172 0.319 7.115 1.038 0.3070 0.5700 0.1028 5533TIP3 H173173 0.292 7.125 1.130 -0.5262 1.4095 -0.2107 5533TIP3 H273174 0.399 7.167 1.031 1.5359 -1.1454 0.8115 5534TIP3 OH273175 5.472 11.871 12.820 0.0993 0.4617 0.8370 5534TIP3 H173176 5.472 11.865 12.915 1.7072 -1.8351 0.7618 5534TIP3 H273177 5.430 11.791 12.790 -0.5882 1.2521 -0.4108 5535TIP3 OH273178 5.339 7.123 2.412 -0.4819 0.5462 0.0224 5535TIP3 H173179 5.426 7.154 2.438 0.0567 -1.1586 0.3695 5535TIP3 H273180 5.302 7.196 2.361 1.1174 1.3236 -0.0926 5536TIP3 OH273181 6.173 5.630 3.145 -0.7655 0.1042 0.2391 5536TIP3 H173182 6.194 5.563 3.079 -1.4322 0.5675 -0.4605 5536TIP3 H273183 6.085 5.660 3.122 -1.2563 -0.1400 1.7086 5537TIP3 OH273184 8.560 9.512 4.641 -0.0951 0.1114 -0.7267 5537TIP3 H173185 8.482 9.559 4.610 -0.5406 1.4347 2.1103 5537TIP3 H273186 8.529 9.423 4.659 -0.6516 0.3150 -0.6773 5538TIP3 OH273187 5.382 5.753 9.205 0.2430 0.8858 0.7045 5538TIP3 H173188 5.413 5.730 9.293 0.7006 2.7610 1.0651 5538TIP3 H273189 5.294 5.715 9.201 1.1786 -1.5129 0.9480 5539TIP3 OH273190 2.903 2.452 2.150 -0.0509 -0.6259 -0.1670 5539TIP3 H173191 2.940 2.389 2.212 -2.3406 -1.6521 0.2364 5539TIP3 H273192 2.833 2.405 2.106 0.4076 0.6175 -2.3704 5540TIP3 OH273193 2.670 0.636 4.792 0.3287 -0.5692 -0.0257 5540TIP3 H173194 2.662 0.728 4.818 0.1501 -0.4026 -0.6509 5540TIP3 H273195 2.764 0.618 4.795 0.2529 -0.7961 1.5217 5541TIP3 OH273196 9.262 7.066 3.765 0.1969 -0.1507 0.0155 5541TIP3 H173197 9.268 7.070 3.860 0.4767 -0.4443 0.0121 5541TIP3 H273198 9.174 7.033 3.748 1.3608 -3.9126 0.2914 5542TIP3 OH273199 9.260 8.229 12.611 0.0592 0.0972 -0.4734 5542TIP3 H173200 9.198 8.297 12.583 -1.5390 -0.7935 0.7488 5542TIP3 H273201 9.345 8.258 12.576 -0.4312 3.0311 0.5233 5543TIP3 OH273202 10.303 4.583 0.676 0.4211 -0.2559 -0.4117 5543TIP3 H173203 10.387 4.622 0.654 -0.5721 2.5780 0.4153 5543TIP3 H273204 10.245 4.608 0.604 -0.1363 -0.6141 -0.0984 5544TIP3 OH273205 1.373 3.486 2.113 0.1381 0.5659 -0.0741 5544TIP3 H173206 1.431 3.544 2.064 -0.7266 0.5074 -1.2014 5544TIP3 H273207 1.290 3.533 2.117 0.0675 0.3873 1.0037 5545TIP3 OH273208 4.332 7.368 10.197 -0.3149 0.1733 -0.0444 5545TIP3 H173209 4.280 7.395 10.272 -1.5320 1.2003 -1.2187 5545TIP3 H273210 4.390 7.442 10.180 -1.4444 0.8081 -1.3167 5546TIP3 OH273211 6.399 2.502 11.894 0.2374 -0.6453 0.2840 5546TIP3 H173212 6.349 2.432 11.935 -0.8665 -0.3692 -0.5357 5546TIP3 H273213 6.489 2.468 11.888 0.8017 -0.2162 4.0358 5547TIP3 OH273214 3.696 5.817 2.730 0.1107 -0.3295 -0.0865 5547TIP3 H173215 3.695 5.750 2.799 -2.1160 1.0369 1.3132 5547TIP3 H273216 3.764 5.879 2.758 -0.1002 -0.3029 0.3801 5548TIP3 OH273217 9.763 2.870 2.870 0.1441 0.9171 -0.2613 5548TIP3 H173218 9.780 2.951 2.917 1.0789 0.7595 -0.3262 5548TIP3 H273219 9.755 2.803 2.938 -0.9488 1.1029 -0.1859 5549TIP3 OH273220 5.826 11.419 8.736 -0.1289 0.0965 0.0786 5549TIP3 H173221 5.786 11.498 8.698 -2.2875 -1.2605 -0.6952 5549TIP3 H273222 5.880 11.383 8.666 0.7410 0.7811 0.3831 5550TIP3 OH273223 2.929 7.534 3.670 -0.0641 -0.5828 0.2148 5550TIP3 H173224 2.964 7.554 3.583 -0.1877 -0.6670 0.1448 5550TIP3 H273225 3.005 7.516 3.724 -0.0040 -0.8717 0.0371 5551TIP3 OH273226 7.251 10.654 11.389 0.4862 0.3281 0.4583 5551TIP3 H173227 7.181 10.599 11.355 0.0480 0.6664 0.7890 5551TIP3 H273228 7.301 10.680 11.312 -1.4118 2.3762 -0.2026 5552TIP3 OH273229 1.593 1.862 12.924 -0.0316 0.4036 -0.5049 5552TIP3 H173230 1.573 1.858 12.831 -1.3097 0.1500 -0.2439 5552TIP3 H273231 1.653 1.789 12.940 -2.4866 -1.7452 -0.5423 5553TIP3 OH273232 0.979 7.836 1.764 0.1474 0.2326 -0.7028 5553TIP3 H173233 1.019 7.911 1.807 -1.2957 0.7153 -0.1454 5553TIP3 H273234 0.886 7.841 1.787 -0.6773 0.3455 -3.6629 5554TIP3 OH273235 11.190 2.996 12.550 0.1780 0.2234 -0.1353 5554TIP3 H173236 11.175 3.090 12.544 1.8157 0.4343 -2.1573 5554TIP3 H273237 11.160 2.962 12.466 2.5478 -0.5253 -0.7652 5555TIP3 OH273238 3.875 6.097 4.913 0.1154 0.4757 0.4362 5555TIP3 H173239 3.820 6.137 4.980 -0.4135 -0.0385 0.3142 5555TIP3 H273240 3.834 6.121 4.830 -0.0633 -0.1032 0.3527 5556TIP3 OH273241 2.855 11.843 3.475 0.0948 0.6048 0.4957 5556TIP3 H173242 2.835 11.936 3.488 -0.1765 0.5427 0.5357 5556TIP3 H273243 2.926 11.825 3.536 -0.7991 0.4513 1.5310 5557TIP3 OH273244 9.423 0.698 4.242 0.2012 -0.0874 -0.6681 5557TIP3 H173245 9.508 0.659 4.261 0.5522 0.5995 -0.7747 5557TIP3 H273246 9.385 0.717 4.327 0.9176 1.1850 -0.6008 5558TIP3 OH273247 10.908 2.112 12.760 0.0994 -0.2329 -0.0050 5558TIP3 H173248 10.935 2.029 12.720 -1.4955 -0.8215 0.0751 5558TIP3 H273249 10.950 2.111 12.847 1.1211 -0.3501 -0.4854 5559TIP3 OH273250 8.044 1.211 10.642 0.0742 0.4840 -0.1400 5559TIP3 H173251 8.123 1.195 10.693 -0.5625 -1.5961 0.2689 5559TIP3 H273252 8.059 1.297 10.602 3.5662 -0.7439 -1.9395 5560TIP3 OH273253 4.275 2.701 10.199 0.1432 0.3766 0.3361 5560TIP3 H173254 4.286 2.776 10.257 -0.2697 0.5295 0.2202 5560TIP3 H273255 4.345 2.710 10.135 -0.3933 1.1257 -0.1702 5561TIP3 OH273256 10.838 10.961 2.779 -0.3132 0.0170 0.5244 5561TIP3 H173257 10.851 11.028 2.712 -1.5327 1.0823 1.3074 5561TIP3 H273258 10.774 10.999 2.839 2.4506 0.1069 3.6496 5562TIP3 OH273259 7.743 11.155 4.474 -0.2919 0.1183 -0.3488 5562TIP3 H173260 7.772 11.090 4.410 -0.7037 -0.9876 0.5549 5562TIP3 H273261 7.690 11.105 4.536 -0.9916 1.4083 0.1219 5563TIP3 OH273262 4.182 7.552 3.396 -0.4290 0.1565 0.4748 5563TIP3 H173263 4.113 7.490 3.369 0.9554 -2.1468 1.8778 5563TIP3 H273264 4.192 7.610 3.321 -1.2461 -1.8562 -1.3105 5564TIP3 OH273265 1.085 8.231 9.150 0.3803 0.5640 -0.4436 5564TIP3 H173266 1.061 8.301 9.211 2.6045 1.4810 -0.5168 5564TIP3 H273267 1.110 8.158 9.206 -1.2456 0.0416 -0.3561 5565TIP3 OH273268 5.743 4.207 0.862 -0.3699 0.1834 -0.1406 5565TIP3 H173269 5.726 4.217 0.768 -0.4804 2.1743 0.0518 5565TIP3 H273270 5.656 4.206 0.902 -0.3614 -1.5553 -0.0981 5566TIP3 OH273271 8.705 9.413 3.570 -0.0620 -0.2960 -0.5562 5566TIP3 H173272 8.627 9.416 3.516 1.9087 1.3953 -3.6248 5566TIP3 H273273 8.758 9.342 3.533 0.4302 -0.6169 0.6704 5567TIP3 OH273274 7.512 9.193 1.944 0.5547 0.2484 -0.4152 5567TIP3 H173275 7.550 9.278 1.925 2.2415 -0.4583 -0.3649 5567TIP3 H273276 7.493 9.155 1.858 -2.1187 1.4142 -0.4568 5568TIP3 OH273277 0.907 4.655 12.138 0.4084 -0.2304 0.1605 5568TIP3 H173278 0.947 4.595 12.076 0.8499 1.0477 -0.8341 5568TIP3 H273279 0.924 4.615 12.224 1.2894 -1.1670 -0.4202 5569TIP3 OH273280 11.476 1.277 1.017 -0.0570 0.1254 -0.1879 5569TIP3 H173281 11.499 1.307 1.105 -1.5967 0.8847 -0.0177 5569TIP3 H273282 11.381 1.268 1.018 0.1281 -2.5783 -0.9687 5570TIP3 OH273283 8.330 7.965 3.386 -0.1571 0.1215 -0.1229 5570TIP3 H173284 8.307 8.015 3.464 -1.6852 0.8105 -0.9528 5570TIP3 H273285 8.420 7.990 3.366 -0.0098 0.5095 0.9783 5571TIP3 OH273286 11.816 3.893 12.354 0.1598 1.0831 0.0633 5571TIP3 H173287 11.862 3.852 12.281 -2.3249 0.5771 -1.3518 5571TIP3 H273288 11.805 3.823 12.418 0.8888 1.0816 0.1916 5572TIP3 OH273289 7.610 3.570 10.959 0.2988 -0.2024 -0.1737 5572TIP3 H173290 7.633 3.544 11.048 0.4166 0.2627 -0.0680 5572TIP3 H273291 7.544 3.505 10.931 0.8468 -0.8196 -0.0444 5573TIP3 OH273292 7.484 5.923 12.637 -0.2123 0.9270 -0.1133 5573TIP3 H173293 7.523 5.956 12.557 1.4077 -1.7593 -0.5612 5573TIP3 H273294 7.425 5.853 12.608 1.9136 -1.4751 1.0202 5574TIP3 OH273295 10.127 6.744 9.787 0.1296 0.4220 0.2912 5574TIP3 H173296 10.178 6.782 9.716 1.1938 0.2460 0.9428 5574TIP3 H273297 10.054 6.805 9.799 1.2942 1.7856 0.6880 5575TIP3 OH273298 1.681 10.819 3.560 0.0779 -0.4882 -0.2781 5575TIP3 H173299 1.605 10.809 3.618 -0.7503 -1.3948 -1.4510 5575TIP3 H273300 1.666 10.755 3.490 2.3309 -1.2361 -0.1520 5576TIP3 OH273301 7.309 2.915 9.804 0.0188 0.6093 0.0223 5576TIP3 H173302 7.234 2.856 9.808 0.5097 0.0520 1.1766 5576TIP3 H273303 7.376 2.874 9.859 2.2522 -0.3644 -3.1322 5577TIP3 OH273304 3.003 1.334 9.530 -0.1562 -0.1115 -0.3174 5577TIP3 H173305 2.916 1.311 9.497 -0.1569 1.3194 -1.4073 5577TIP3 H273306 3.060 1.263 9.500 -0.6405 -0.1642 -1.1302 5578TIP3 OH273307 7.540 3.370 12.075 -0.0627 0.4107 0.0962 5578TIP3 H173308 7.612 3.382 12.013 -0.1785 0.3964 -0.0394 5578TIP3 H273309 7.467 3.418 12.036 -0.3778 -0.2910 -0.1828 5579TIP3 OH273310 9.870 2.818 2.630 0.6014 -0.2797 -0.2643 5579TIP3 H173311 9.894 2.727 2.648 2.0965 0.1132 -0.1209 5579TIP3 H273312 9.812 2.842 2.703 0.1809 -1.1095 -0.3119 5580TIP3 OH273313 9.386 11.042 2.515 0.1633 0.6205 -0.2831 5580TIP3 H173314 9.342 11.126 2.529 -0.4812 0.3533 -0.6629 5580TIP3 H273315 9.472 11.066 2.480 -0.1752 1.1119 -0.7958 5581TIP3 OH273316 9.538 5.120 9.366 0.4534 0.3247 0.0246 5581TIP3 H173317 9.517 5.043 9.313 0.1980 1.7765 -2.1283 5581TIP3 H273318 9.466 5.181 9.349 2.2456 2.2787 -0.9896 5582TIP3 OH273319 2.853 7.235 10.421 -0.3306 -0.5287 -0.5001 5582TIP3 H173320 2.942 7.199 10.417 -0.2477 -0.7225 1.6627 5582TIP3 H273321 2.864 7.321 10.463 -0.9352 0.5354 -2.4079 5583TIP3 OH273322 7.744 11.374 11.207 -0.1542 -0.0141 -0.0258 5583TIP3 H173323 7.682 11.444 11.226 -0.2643 0.6903 -2.6102 5583TIP3 H273324 7.826 11.420 11.186 0.2028 -0.7404 -0.2520 5584TIP3 OH273325 2.588 3.901 9.702 -0.1323 -0.0519 0.9273 5584TIP3 H173326 2.499 3.903 9.667 -0.1189 -1.2772 0.7686 5584TIP3 H273327 2.606 3.808 9.717 1.1431 0.1652 0.8978 5585TIP3 OH273328 11.708 10.653 11.989 -0.5416 -0.4995 -0.1430 5585TIP3 H173329 11.629 10.644 11.937 -0.3914 -0.6614 -0.3435 5585TIP3 H273330 11.779 10.625 11.931 -0.2816 0.0868 -0.1248 5586TIP3 OH273331 4.228 10.040 9.577 -0.7035 -0.3850 0.0738 5586TIP3 H173332 4.269 10.115 9.621 -0.2059 0.6996 -2.1078 5586TIP3 H273333 4.293 10.010 9.514 -1.5603 -1.5728 -0.2887 5587TIP3 OH273334 4.259 4.634 3.986 0.5410 -0.3276 -0.2517 5587TIP3 H173335 4.305 4.657 4.067 0.3860 -0.1880 -0.2023 5587TIP3 H273336 4.310 4.676 3.917 -0.7517 1.7535 -0.0195 5588TIP3 OH273337 3.891 6.878 2.822 -0.2941 -0.2665 -0.4743 5588TIP3 H173338 3.944 6.950 2.786 -1.3500 1.1540 0.6920 5588TIP3 H273339 3.881 6.818 2.749 1.6259 0.1549 -1.1711 5589TIP3 OH273340 3.248 3.392 11.577 0.2122 0.5384 -0.1135 5589TIP3 H173341 3.291 3.402 11.492 -2.0735 -2.0151 -1.7607 5589TIP3 H273342 3.267 3.302 11.603 -0.7908 0.6318 1.0504 5590TIP3 OH273343 9.520 9.716 0.962 -0.3258 -0.2426 0.2807 5590TIP3 H173344 9.527 9.633 1.010 0.5916 -1.3393 -1.6193 5590TIP3 H273345 9.434 9.712 0.921 -1.6148 1.2199 2.5883 5591TIP3 OH273346 3.688 0.484 2.293 -0.7605 0.7872 0.0323 5591TIP3 H173347 3.772 0.443 2.271 -1.4688 -0.4434 -0.4224 5591TIP3 H273348 3.679 0.471 2.388 -0.8345 0.1811 -0.0595 5592TIP3 OH273349 5.018 1.058 3.429 -0.2283 0.5823 -0.0289 5592TIP3 H173350 5.104 1.025 3.403 -0.2940 -0.7607 1.2892 5592TIP3 H273351 4.988 1.111 3.355 0.8085 -0.6807 -1.4030 5593TIP3 OH273352 1.236 0.041 4.961 -0.1003 -0.4092 0.0489 5593TIP3 H173353 1.296 -0.027 4.990 -1.6466 -1.2815 1.3064 5593TIP3 H273354 1.278 0.123 4.989 0.1062 -1.0434 1.6833 5594TIP3 OH273355 2.828 4.021 3.948 -0.4899 -0.7228 0.5029 5594TIP3 H173356 2.861 4.107 3.976 -0.3192 -0.6669 0.1375 5594TIP3 H273357 2.829 3.968 4.027 -0.2712 -0.4846 0.6621 5595TIP3 OH273358 3.771 8.610 8.452 -0.0436 0.2869 -0.1778 5595TIP3 H173359 3.821 8.610 8.534 0.7127 0.8702 -0.6203 5595TIP3 H273360 3.708 8.539 8.462 1.5310 -1.1397 0.0012 5596TIP3 OH273361 3.405 8.381 12.221 -0.0950 0.3770 0.3632 5596TIP3 H173362 3.401 8.370 12.315 0.9450 1.1827 0.5282 5596TIP3 H273363 3.362 8.304 12.185 0.5450 -0.5275 1.4792 5597TIP3 OH273364 6.891 2.738 2.100 0.0193 0.1482 0.7232 5597TIP3 H173365 6.854 2.701 2.179 -1.2412 -0.3934 -0.0958 5597TIP3 H273366 6.878 2.832 2.109 -1.2296 -0.0038 0.6245 5598TIP3 OH273367 8.419 5.016 0.871 -0.0492 -0.2015 -0.5218 5598TIP3 H173368 8.441 5.056 0.787 -0.0732 -0.6168 -0.7264 5598TIP3 H273369 8.431 4.922 0.857 1.1836 -0.1844 0.3109 5599TIP3 OH273370 2.573 10.277 8.040 -0.0584 0.5078 0.0833 5599TIP3 H173371 2.535 10.352 8.086 -0.9807 0.4812 -0.5898 5599TIP3 H273372 2.497 10.226 8.011 0.5506 -0.7083 0.5406 5600TIP3 OH273373 10.343 3.366 8.409 0.2090 0.0153 0.3809 5600TIP3 H173374 10.248 3.362 8.397 -0.0335 2.3120 1.0531 5600TIP3 H273375 10.374 3.419 8.336 1.0103 -0.8446 0.0864 5601TIP3 OH273376 2.399 1.735 3.284 0.3809 0.1621 0.2087 5601TIP3 H173377 2.453 1.658 3.268 -0.1769 -0.3104 0.5667 5601TIP3 H273378 2.459 1.801 3.317 1.2302 0.5258 -1.8899 5602TIP3 OH273379 6.785 7.632 2.117 0.1669 -0.2474 0.3759 5602TIP3 H173380 6.766 7.539 2.126 0.7553 -0.6241 -1.7410 5602TIP3 H273381 6.706 7.670 2.079 0.4645 -0.1883 -0.1998 5603TIP3 OH273382 3.096 11.133 8.942 -0.5569 -0.2927 -0.4911 5603TIP3 H173383 3.035 11.172 9.004 0.3672 1.9989 -0.9338 5603TIP3 H273384 3.052 11.143 8.857 0.4609 1.6054 -0.8462 5604TIP3 OH273385 6.084 10.713 12.798 -0.0850 -0.1802 0.1620 5604TIP3 H173386 6.034 10.636 12.771 -2.0091 0.4385 1.7375 5604TIP3 H273387 6.069 10.777 12.729 2.0364 -1.3094 -1.4848 5605TIP3 OH273388 6.272 5.461 10.390 0.0812 0.3407 0.4577 5605TIP3 H173389 6.234 5.418 10.467 0.1490 -1.1652 -0.2991 5605TIP3 H273390 6.349 5.408 10.368 0.7472 1.4397 0.0437 5606TIP3 OH273391 7.712 2.887 10.343 -0.0031 -0.5924 -0.5284 5606TIP3 H173392 7.712 2.814 10.281 0.1271 0.3048 -1.6062 5606TIP3 H273393 7.666 2.958 10.298 -2.1537 -0.6664 1.3379 5607TIP3 OH273394 10.657 9.208 12.983 0.0145 0.2744 -0.0992 5607TIP3 H173395 10.717 9.150 12.936 0.8858 1.6392 -0.7346 5607TIP3 H273396 10.711 9.248 13.052 -0.5847 0.2826 0.3750 5608TIP3 OH273397 0.291 8.739 1.810 -0.6540 -0.1111 0.0608 5608TIP3 H173398 0.225 8.808 1.822 0.4505 1.0221 -0.2362 5608TIP3 H273399 0.337 8.735 1.894 -0.7546 -0.5384 0.0955 5609TIP3 OH273400 9.486 2.860 8.977 0.3150 0.4694 -0.6521 5609TIP3 H173401 9.499 2.766 8.975 2.9811 0.5919 2.2610 5609TIP3 H273402 9.527 2.892 8.896 -0.0212 -0.7678 -1.3338 5610TIP3 OH273403 0.742 7.045 4.366 0.5902 -0.4357 0.3336 5610TIP3 H173404 0.664 7.058 4.420 0.9969 0.4854 0.7027 5610TIP3 H273405 0.713 6.985 4.297 -0.4120 -0.2045 0.5425 5611TIP3 OH273406 6.555 7.126 4.248 -0.3234 0.1981 0.3396 5611TIP3 H173407 6.478 7.072 4.269 0.2263 -0.2624 1.2149 5611TIP3 H273408 6.585 7.159 4.333 -0.6887 1.9650 -0.1751 5612TIP3 OH273409 11.502 1.636 10.181 -0.0184 0.4630 0.0284 5612TIP3 H173410 11.572 1.574 10.162 0.0895 0.9567 -1.3537 5612TIP3 H273411 11.518 1.709 10.121 -0.4654 1.5816 1.2165 5613TIP3 OH273412 4.206 5.887 4.201 0.7106 0.2457 0.4254 5613TIP3 H173413 4.120 5.887 4.159 0.1367 -0.6173 1.5614 5613TIP3 H273414 4.268 5.896 4.128 -0.3384 1.4834 -0.3552 5614TIP3 OH273415 6.281 5.390 12.074 -0.7263 -0.6328 -0.1595 5614TIP3 H173416 6.362 5.390 12.126 -0.5999 0.2355 -0.3318 5614TIP3 H273417 6.223 5.449 12.121 -1.3831 -1.5041 0.1337 5615TIP3 OH273418 6.869 6.458 12.775 0.1115 -0.4722 -0.2582 5615TIP3 H173419 6.924 6.381 12.760 -1.7180 -2.0299 0.5668 5615TIP3 H273420 6.784 6.422 12.803 -1.9843 1.6926 -3.1574 5616TIP3 OH273421 3.185 9.052 12.758 -0.0770 0.1094 -0.4372 5616TIP3 H173422 3.228 9.089 12.681 -0.3663 0.6644 -0.3319 5616TIP3 H273423 3.194 9.119 12.826 -1.1496 0.2533 -0.4263 5617TIP3 OH273424 7.284 4.303 0.315 -0.4096 -0.0193 0.3003 5617TIP3 H173425 7.299 4.397 0.327 2.0607 -0.4629 1.2256 5617TIP3 H273426 7.265 4.294 0.221 0.7238 1.2806 -0.0976 5618TIP3 OH273427 10.590 11.015 8.886 -0.2375 0.1593 0.4758 5618TIP3 H173428 10.499 11.046 8.892 0.0460 0.7535 2.5959 5618TIP3 H273429 10.628 11.066 8.814 -1.5950 -0.2045 -0.5427 5619TIP3 OH273430 0.665 7.941 3.328 -0.5811 -0.5410 -0.5766 5619TIP3 H173431 0.731 7.986 3.380 1.7137 -0.7855 -3.0408 5619TIP3 H273432 0.696 7.851 3.323 -1.2852 -0.7438 -1.4944 5620TIP3 OH273433 5.718 2.417 1.603 0.1763 -0.0860 0.8185 5620TIP3 H173434 5.763 2.501 1.601 0.9267 -0.4021 2.2545 5620TIP3 H273435 5.642 2.428 1.546 1.1394 1.0267 -0.3045 5621TIP3 OH273436 6.039 1.775 2.228 0.6889 -0.0478 0.4929 5621TIP3 H173437 6.018 1.727 2.308 1.1548 1.2341 1.4269 5621TIP3 H273438 5.978 1.849 2.228 0.4492 -0.2294 -0.5395 5622TIP3 OH273439 9.542 4.545 3.539 -0.3445 -0.2019 0.6125 5622TIP3 H173440 9.576 4.544 3.450 -0.0807 -1.1753 0.7152 5622TIP3 H273441 9.473 4.612 3.538 -0.9789 -0.8551 -0.5660 5623TIP3 OH273442 0.140 9.482 10.857 -0.5533 0.2946 0.2485 5623TIP3 H173443 0.101 9.505 10.942 -1.5792 -0.5095 0.0291 5623TIP3 H273444 0.198 9.409 10.876 0.0272 0.7984 0.4165 5624TIP3 OH273445 7.024 2.130 1.090 -1.2967 -0.5442 -0.1726 5624TIP3 H173446 7.112 2.093 1.094 -0.7992 0.6552 0.6390 5624TIP3 H273447 6.996 2.116 1.000 0.6938 1.1278 -1.1561 5625TIP3 OH273448 11.530 1.451 0.512 0.7115 -0.1465 0.0423 5625TIP3 H173449 11.549 1.388 0.442 2.1169 -0.9320 1.0840 5625TIP3 H273450 11.606 1.447 0.569 0.2760 1.6148 0.8162 5626TIP3 OH273451 4.776 2.366 1.264 -0.3882 -0.7678 0.1403 5626TIP3 H173452 4.859 2.342 1.224 0.0418 0.9204 -0.0314 5626TIP3 H273453 4.716 2.380 1.190 -0.5989 -1.1311 0.2361 5627TIP3 OH273454 8.650 6.514 9.516 -0.4592 0.6551 -0.2491 5627TIP3 H173455 8.607 6.546 9.436 0.0018 -2.2259 -1.7984 5627TIP3 H273456 8.729 6.471 9.484 -0.0726 -0.2922 1.8345 5628TIP3 OH273457 4.057 10.407 2.105 0.6881 -0.1115 -0.1143 5628TIP3 H173458 4.094 10.324 2.076 2.6209 0.3684 0.8193 5628TIP3 H273459 3.962 10.390 2.110 0.9260 -1.9312 -0.8988 5629TIP3 OH273460 8.605 11.162 12.656 -0.2432 0.6980 0.2855 5629TIP3 H173461 8.679 11.189 12.709 -1.8541 1.9024 2.0468 5629TIP3 H273462 8.628 11.075 12.624 0.2136 -0.8426 4.3091 5630TIP3 OH273463 5.880 3.703 3.317 -0.0766 0.5240 -0.1423 5630TIP3 H173464 5.904 3.642 3.387 -1.8116 -2.4718 -1.9504 5630TIP3 H273465 5.855 3.783 3.363 0.0128 -0.8844 2.5808 5631TIP3 OH273466 5.954 10.109 10.794 -0.0349 -0.2896 0.8036 5631TIP3 H173467 5.935 10.111 10.888 2.6430 0.3313 1.3846 5631TIP3 H273468 6.039 10.151 10.785 -0.4422 0.1168 -1.9923 5632TIP3 OH273469 6.167 7.327 0.506 -0.7318 0.0131 0.1641 5632TIP3 H173470 6.222 7.384 0.561 1.6140 0.5012 -2.4441 5632TIP3 H273471 6.108 7.388 0.462 1.1158 0.4816 -1.8751 5633TIP3 OH273472 3.735 11.271 10.954 -0.2238 0.3101 0.3851 5633TIP3 H173473 3.828 11.279 10.973 0.2526 0.6404 -1.8307 5633TIP3 H273474 3.705 11.361 10.942 -1.1951 0.3190 2.4224 5634TIP3 OH273475 0.971 8.555 4.566 0.0682 0.3423 -0.3465 5634TIP3 H173476 1.000 8.518 4.649 -2.2494 -0.1481 0.3104 5634TIP3 H273477 0.941 8.479 4.515 -0.1298 0.8108 -0.9431 5635TIP3 OH273478 3.371 8.477 0.968 -0.2532 0.2802 -0.6335 5635TIP3 H173479 3.329 8.563 0.970 -0.4941 0.1873 1.9356 5635TIP3 H273480 3.369 8.448 1.059 -0.9065 -2.8273 -1.5449 5636TIP3 OH273481 10.995 4.096 10.341 0.4204 0.2181 -0.6840 5636TIP3 H173482 11.033 4.033 10.279 -0.6326 -0.5680 -0.5570 5636TIP3 H273483 10.921 4.134 10.293 1.2293 1.6203 -0.8754 5637TIP3 OH273484 4.689 8.189 2.190 -0.4160 -0.1285 -0.1647 5637TIP3 H173485 4.610 8.162 2.144 -1.9833 0.8672 1.7940 5637TIP3 H273486 4.716 8.269 2.146 -0.1870 -0.7319 -1.1526 5638TIP3 OH273487 5.893 6.177 3.955 0.2608 0.8072 -0.6181 5638TIP3 H173488 5.894 6.159 3.861 0.1198 -1.8945 -0.1809 5638TIP3 H273489 5.976 6.143 3.986 -1.2772 -2.0514 0.7364 5639TIP3 OH273490 6.112 8.447 4.792 -0.2080 0.0241 -0.2622 5639TIP3 H173491 6.153 8.533 4.785 0.9608 -0.6134 -2.0974 5639TIP3 H273492 6.181 8.391 4.828 -0.6421 -0.3461 -0.0045 5640TIP3 OH273493 9.961 1.928 2.274 0.3197 0.1130 -0.0420 5640TIP3 H173494 9.971 1.939 2.368 0.2648 -0.3568 0.0183 5640TIP3 H273495 9.892 1.863 2.264 -0.0165 0.5157 -0.4169 5641TIP3 OH273496 11.088 7.533 9.674 0.0469 0.6242 0.0065 5641TIP3 H173497 11.100 7.448 9.633 -0.4043 -0.1425 1.3981 5641TIP3 H273498 11.036 7.583 9.610 4.4224 1.7320 -3.1342 5642TIP3 OH273499 8.831 6.167 2.723 -0.8425 -0.3316 -0.0939 5642TIP3 H173500 8.737 6.164 2.738 -0.5489 0.7614 2.6885 5642TIP3 H273501 8.869 6.135 2.805 1.2001 1.0051 -0.4539 5643TIP3 OH273502 1.948 0.823 9.884 -1.0499 -0.2160 0.2856 5643TIP3 H173503 1.967 0.756 9.950 1.0864 0.4318 0.4187 5643TIP3 H273504 2.030 0.872 9.875 -1.7867 0.7920 -1.6446 5644TIP3 OH273505 3.400 8.286 12.523 -0.0872 -0.2596 0.3680 5644TIP3 H173506 3.419 8.375 12.553 2.9794 -0.7539 0.2646 5644TIP3 H273507 3.376 8.238 12.602 -0.7599 0.4172 0.5830 5645TIP3 OH273508 8.317 9.089 10.818 -0.0906 0.6219 0.3339 5645TIP3 H173509 8.377 9.115 10.748 -1.6932 2.0765 -0.5947 5645TIP3 H273510 8.334 9.152 10.889 -0.0086 0.5637 0.3654 5646TIP3 OH273511 6.844 1.305 9.388 -0.7834 -0.4225 0.2641 5646TIP3 H173512 6.786 1.249 9.337 -0.5299 -0.6465 0.2212 5646TIP3 H273513 6.927 1.304 9.340 -0.9227 0.3886 -0.0085 5647TIP3 OH273514 7.817 11.536 9.700 -0.8068 0.2317 -0.1643 5647TIP3 H173515 7.823 11.546 9.795 0.8295 2.7986 -0.4626 5647TIP3 H273516 7.854 11.616 9.665 -2.8614 0.0792 -3.0102 5648TIP3 OH273517 9.546 1.117 2.012 0.1133 -0.1862 -0.3606 5648TIP3 H173518 9.608 1.077 2.072 0.8082 -1.3827 -1.8246 5648TIP3 H273519 9.540 1.057 1.938 -1.1774 0.9319 -1.2371 5649TIP3 OH273520 3.197 9.255 8.809 -0.2890 -0.7647 -0.2557 5649TIP3 H173521 3.293 9.256 8.808 -0.2508 1.8456 -0.1614 5649TIP3 H273522 3.173 9.205 8.731 1.1258 -1.2095 -0.4439 5650TIP3 OH273523 3.902 7.350 10.407 -0.3312 0.1311 -0.0089 5650TIP3 H173524 3.944 7.436 10.411 -1.0826 0.5651 -0.9584 5650TIP3 H273525 3.916 7.320 10.318 -0.5913 -0.4601 0.1455 5651TIP3 OH273526 10.216 10.134 10.880 0.0727 -0.0059 0.0029 5651TIP3 H173527 10.288 10.074 10.862 0.6348 -0.9783 4.3824 5651TIP3 H273528 10.225 10.155 10.973 -4.1689 1.4448 0.3010 5652TIP3 OH273529 4.376 10.512 1.917 -1.0218 0.1744 -0.4687 5652TIP3 H173530 4.416 10.435 1.958 2.3457 0.3249 -3.0095 5652TIP3 H273531 4.403 10.586 1.971 0.4849 0.0451 -1.0051 5653TIP3 OH273532 2.494 6.165 4.720 0.5115 -0.5288 0.0877 5653TIP3 H173533 2.445 6.247 4.718 0.8504 -0.3318 -1.1983 5653TIP3 H273534 2.438 6.105 4.768 -0.3586 0.0817 -0.1317 5654TIP3 OH273535 1.865 10.384 2.293 0.2227 0.1186 0.1509 5654TIP3 H173536 1.940 10.364 2.349 -0.2683 -2.1047 0.1082 5654TIP3 H273537 1.893 10.360 2.205 -0.9478 -2.1995 0.3276 5655TIP3 OH273538 6.933 4.692 0.146 0.3710 0.4739 0.4236 5655TIP3 H173539 6.971 4.714 0.061 -0.9918 -1.2906 -0.7133 5655TIP3 H273540 6.839 4.707 0.135 0.0407 -0.8219 1.2539 5656TIP3 OH273541 1.629 0.035 1.530 0.4324 -1.1698 0.3804 5656TIP3 H173542 1.666 0.016 1.444 1.6549 1.0783 0.3190 5656TIP3 H273543 1.541 -0.001 1.527 0.1149 -0.4102 -2.1734 5657TIP3 OH273544 9.272 1.597 11.271 0.5254 -0.5336 0.0358 5657TIP3 H173545 9.304 1.507 11.261 0.2455 -0.6208 -0.0950 5657TIP3 H273546 9.300 1.641 11.192 1.1621 -0.3482 0.3550 5658TIP3 OH273547 5.657 9.550 0.504 -0.2691 -0.5053 0.1334 5658TIP3 H173548 5.695 9.636 0.489 -1.1550 0.0657 1.0584 5658TIP3 H273549 5.715 9.510 0.570 -0.9085 0.1293 1.0982 5659TIP3 OH273550 9.090 5.263 10.296 -0.9595 -0.3218 0.4639 5659TIP3 H173551 9.127 5.179 10.325 0.8825 0.1180 -0.4840 5659TIP3 H273552 9.159 5.303 10.243 -1.7461 1.8620 0.9761 5660TIP3 OH273553 9.260 10.346 1.129 -0.6130 0.1065 0.5601 5660TIP3 H173554 9.201 10.421 1.137 -0.0625 0.7593 -1.1461 5660TIP3 H273555 9.319 10.369 1.057 2.7451 0.1644 3.0997 5661TIP3 OH273556 7.952 9.532 9.255 0.2190 0.2182 -0.3148 5661TIP3 H173557 7.886 9.470 9.224 -0.2188 0.0705 0.8882 5661TIP3 H273558 7.973 9.504 9.344 -1.3988 2.8364 1.0399 5662TIP3 OH273559 9.606 5.467 1.761 -0.0428 0.1321 -0.4529 5662TIP3 H173560 9.656 5.517 1.826 -0.7434 -0.7220 0.7765 5662TIP3 H273561 9.668 5.402 1.728 -0.0647 -0.3768 0.4546 5663TIP3 OH273562 1.673 8.754 2.494 0.1183 0.0432 -0.4449 5663TIP3 H173563 1.648 8.668 2.461 -0.4927 -0.1564 0.5019 5663TIP3 H273564 1.599 8.783 2.547 1.4552 -0.1804 1.7013 5664TIP3 OH273565 1.239 6.547 10.957 -0.0347 0.0815 -0.5893 5664TIP3 H173566 1.315 6.538 10.900 0.1608 -0.5003 -0.2462 5664TIP3 H273567 1.182 6.474 10.932 -0.3358 0.3286 -0.6282 5665TIP3 OH273568 5.472 0.821 12.611 -0.0035 -0.1591 -0.2726 5665TIP3 H173569 5.498 0.821 12.703 0.2096 0.4759 -0.3341 5665TIP3 H273570 5.423 0.902 12.599 1.4011 0.5934 -1.1197 5666TIP3 OH273571 7.759 0.583 2.254 -0.3661 -0.8169 -0.3234 5666TIP3 H173572 7.814 0.634 2.314 -1.7997 -0.3875 0.6779 5666TIP3 H273573 7.821 0.526 2.208 1.0493 0.4898 -0.1256 5667TIP3 OH273574 2.738 3.979 8.677 0.1575 -0.2446 -0.1571 5667TIP3 H173575 2.718 4.057 8.625 0.2072 2.4881 3.5267 5667TIP3 H273576 2.833 3.977 8.682 0.1898 -1.0460 -0.8381 5668TIP3 OH273577 0.538 10.315 1.944 -0.3110 0.1506 0.6437 5668TIP3 H173578 0.545 10.231 1.989 -0.0149 -0.5060 -0.5931 5668TIP3 H273579 0.460 10.307 1.890 -1.1137 1.2228 1.5774 5669TIP3 OH273580 1.047 3.511 0.225 0.3784 -0.3776 -0.3703 5669TIP3 H173581 0.983 3.486 0.290 1.1042 -1.4502 -0.0486 5669TIP3 H273582 1.023 3.601 0.200 -1.6198 -0.9864 -0.7571 5670TIP3 OH273583 10.402 6.560 10.040 0.2800 -0.1486 -0.2590 5670TIP3 H173584 10.438 6.475 10.014 -1.2044 -1.4091 1.5259 5670TIP3 H273585 10.308 6.545 10.046 -0.0371 1.7003 -0.0942 5671TIP3 OH273586 1.062 11.838 12.614 -0.3436 0.1874 -0.2736 5671TIP3 H173587 1.113 11.915 12.587 -0.9364 0.2323 -1.2958 5671TIP3 H273588 1.127 11.779 12.652 -0.2453 2.3801 3.4260 5672TIP3 OH273589 5.778 8.634 12.258 -0.1351 0.2770 0.2440 5672TIP3 H173590 5.689 8.657 12.286 0.2859 0.1985 1.7345 5672TIP3 H273591 5.779 8.539 12.259 0.0847 0.2795 0.6756 5673TIP3 OH273592 4.045 8.146 12.471 -0.6920 0.0843 0.5637 5673TIP3 H173593 3.985 8.171 12.542 0.4039 2.9014 0.6086 5673TIP3 H273594 4.015 8.196 12.396 0.8652 0.6344 0.2748 5674TIP3 OH273595 6.426 6.248 11.810 0.7636 -0.0720 0.2934 5674TIP3 H173596 6.436 6.250 11.905 -0.8042 0.2189 0.4819 5674TIP3 H273597 6.388 6.333 11.788 -0.0736 -0.6079 -0.4275 5675TIP3 OH273598 4.867 7.021 0.501 -0.3549 -0.2188 0.5136 5675TIP3 H173599 4.812 6.946 0.520 1.3767 -1.1526 2.2035 5675TIP3 H273600 4.860 7.077 0.579 0.9222 -0.2812 0.6917 5676TIP3 OH273601 6.722 1.458 0.835 0.1280 -0.0407 0.0943 5676TIP3 H173602 6.781 1.492 0.768 -1.3448 0.6400 -0.9414 5676TIP3 H273603 6.664 1.532 0.854 -1.7696 -1.2649 -0.5770 5677TIP3 OH273604 11.838 5.095 10.315 0.2042 -0.0268 0.0580 5677TIP3 H173605 11.883 5.134 10.240 -1.9783 1.7308 -0.4537 5677TIP3 H273606 11.821 5.168 10.374 0.6676 -1.1545 1.6546 5678TIP3 OH273607 4.025 7.620 10.074 0.5050 -0.1422 0.3884 5678TIP3 H173608 3.981 7.588 9.996 -2.3355 -1.3931 2.3358 5678TIP3 H273609 4.104 7.567 10.081 -0.4632 -1.7423 -0.3433 5679TIP3 OH273610 11.699 5.651 11.183 0.3883 0.1548 -0.3822 5679TIP3 H173611 11.725 5.565 11.152 -0.7677 0.3437 -2.0429 5679TIP3 H273612 11.605 5.642 11.201 0.0329 1.2730 -1.5165 5680TIP3 OH273613 5.620 10.664 2.381 -0.4605 0.4891 -0.6357 5680TIP3 H173614 5.576 10.582 2.402 -0.1339 0.8712 1.8920 5680TIP3 H273615 5.551 10.730 2.383 -0.2314 0.7157 0.7188 5681TIP3 OH273616 7.547 3.387 4.402 -0.3339 -0.0818 0.1952 5681TIP3 H173617 7.588 3.455 4.456 1.8922 -1.0390 -0.1898 5681TIP3 H273618 7.571 3.410 4.312 0.8542 -1.5907 0.0925 5682TIP3 OH273619 10.479 0.427 13.014 -0.4355 -0.2504 -0.7052 5682TIP3 H173620 10.532 0.348 13.026 -1.6002 -1.1224 -1.1447 5682TIP3 H273621 10.411 0.402 12.953 -2.0493 0.5014 0.6948 5683TIP3 OH273622 3.492 9.940 2.542 0.0966 0.5176 0.0122 5683TIP3 H173623 3.400 9.951 2.566 0.1322 1.1718 -0.1230 5683TIP3 H273624 3.517 9.856 2.580 -1.3799 -1.1784 -2.4268 5684TIP3 OH273625 6.023 2.587 9.513 -0.4107 -0.0621 0.1926 5684TIP3 H173626 6.008 2.660 9.454 -0.4221 1.4737 1.9958 5684TIP3 H273627 6.053 2.627 9.595 -1.8098 -1.9261 1.7346 5685TIP3 OH273628 11.619 4.943 0.242 0.1581 0.2116 -0.2704 5685TIP3 H173629 11.586 4.962 0.330 0.1535 -0.4502 -0.1200 5685TIP3 H273630 11.689 5.006 0.228 0.4159 0.0718 0.3695 5686TIP3 OH273631 9.115 8.325 0.255 0.2970 0.2897 0.0665 5686TIP3 H173632 9.053 8.252 0.249 0.3575 0.3476 -2.0161 5686TIP3 H273633 9.142 8.326 0.346 -1.6149 -0.7005 0.6984 5687TIP3 OH273634 6.901 6.594 0.350 -0.6832 0.3819 -0.0854 5687TIP3 H173635 6.964 6.615 0.418 -0.1122 1.0312 -0.7884 5687TIP3 H273636 6.946 6.531 0.294 0.1034 2.2060 -1.6245 5688TIP3 OH273637 11.856 9.475 4.735 0.7822 -0.2533 0.1397 5688TIP3 H173638 11.891 9.434 4.814 0.0989 -1.5029 -0.1757 5688TIP3 H273639 11.897 9.562 4.733 0.9713 -0.2693 1.7429 5689TIP3 OH273640 4.418 0.100 0.792 -0.1112 -0.4861 0.0405 5689TIP3 H173641 4.365 0.164 0.744 -1.3402 -0.5495 1.2567 5689TIP3 H273642 4.361 0.070 0.863 1.5678 -0.5669 1.4041 5690TIP3 OH273643 3.388 0.448 4.781 0.3668 0.6179 0.3370 5690TIP3 H173644 3.420 0.458 4.871 0.6884 0.2562 0.2619 5690TIP3 H273645 3.464 0.468 4.727 0.2356 0.5933 0.1454 5691TIP3 OH273646 4.881 10.079 4.381 -0.1374 0.0410 -0.0545 5691TIP3 H173647 4.873 10.175 4.375 -0.4498 0.0636 0.6042 5691TIP3 H273648 4.794 10.046 4.360 0.2274 -0.1705 -1.3510 5692TIP3 OH273649 7.783 7.278 8.628 0.3576 -0.0809 -0.5954 5692TIP3 H173650 7.786 7.205 8.566 1.4978 0.1546 -0.8285 5692TIP3 H273651 7.746 7.350 8.578 -1.2237 -0.5970 -0.2336 5693TIP3 OH273652 8.568 5.630 2.176 0.2031 -0.2525 0.1419 5693TIP3 H173653 8.658 5.617 2.208 1.1510 -1.8684 -2.7535 5693TIP3 H273654 8.567 5.720 2.143 -0.1825 0.7271 2.5969 5694TIP3 OH273655 1.284 5.942 3.474 0.4636 0.3780 -0.6284 5694TIP3 H173656 1.318 5.913 3.558 0.2358 -0.2164 -0.7285 5694TIP3 H273657 1.323 6.028 3.459 1.6037 -0.1132 -0.5631 5695TIP3 OH273658 4.655 5.522 11.159 -0.0329 0.1846 -0.6977 5695TIP3 H173659 4.650 5.506 11.253 1.2962 -3.0977 -1.0230 5695TIP3 H273660 4.701 5.605 11.150 -0.1872 0.5572 1.5525 5696TIP3 OH273661 10.855 9.969 10.641 0.0706 -0.3483 -0.2298 5696TIP3 H173662 10.804 9.935 10.716 0.1533 -0.7136 -0.3372 5696TIP3 H273663 10.921 10.026 10.681 -0.0568 -0.3290 -0.0444 5697TIP3 OH273664 4.650 11.446 2.874 -0.2557 -0.2257 -0.2303 5697TIP3 H173665 4.607 11.366 2.844 -0.4237 -0.0354 -0.5080 5697TIP3 H273666 4.683 11.487 2.794 -0.8633 0.3775 -0.1899 5698TIP3 OH273667 0.983 1.387 3.759 -0.6733 -0.4752 0.2166 5698TIP3 H173668 0.979 1.300 3.720 -2.1884 -0.2146 -0.2890 5698TIP3 H273669 1.076 1.408 3.761 -0.1693 -2.5102 1.2994 5699TIP3 OH273670 8.953 5.659 0.018 0.1137 -0.2922 -0.0067 5699TIP3 H173671 8.944 5.626 -0.071 -1.7821 -0.9215 0.3758 5699TIP3 H273672 8.938 5.582 0.074 0.6034 0.2270 0.8645 5700TIP3 OH273673 8.131 11.354 9.284 0.4084 0.0930 -0.0321 5700TIP3 H173674 8.124 11.258 9.285 1.2950 -0.0449 -1.9249 5700TIP3 H273675 8.071 11.383 9.352 -0.5687 -1.7903 -0.0189 5701TIP3 OH273676 11.100 6.568 0.384 -0.1220 0.2203 -0.1931 5701TIP3 H173677 11.015 6.525 0.388 -0.4008 0.8502 2.1814 5701TIP3 H273678 11.112 6.606 0.471 3.4022 -1.3673 0.1965 5702TIP3 OH273679 4.274 1.948 9.815 -0.3662 -0.0865 0.1644 5702TIP3 H173680 4.222 2.026 9.832 -1.9064 -1.2306 0.9741 5702TIP3 H273681 4.240 1.882 9.876 -1.0750 -2.2243 -2.3304 5703TIP3 OH273682 8.419 4.756 0.784 -0.0391 0.3806 0.8214 5703TIP3 H173683 8.327 4.750 0.758 -0.1394 -1.4549 1.4677 5703TIP3 H273684 8.468 4.741 0.703 -0.3418 -1.1356 0.8861 5704TIP3 OH273685 5.850 1.157 3.401 0.4251 0.2086 0.3815 5704TIP3 H173686 5.792 1.158 3.325 -0.2905 -2.4461 0.7668 5704TIP3 H273687 5.915 1.090 3.380 0.3322 -0.4319 1.9830 5705TIP3 OH273688 6.532 1.968 8.064 -0.0980 0.6300 0.0698 5705TIP3 H173689 6.515 1.886 8.111 -2.7146 0.3849 -1.1115 5705TIP3 H273690 6.625 1.984 8.076 -0.3189 -0.0481 4.2837 5706TIP3 OH273691 1.501 6.856 2.789 0.0026 -0.4152 0.2165 5706TIP3 H173692 1.506 6.951 2.779 0.2559 -0.3747 0.7103 5706TIP3 H273693 1.490 6.842 2.883 1.3982 -0.9276 0.3252 5707TIP3 OH273694 4.208 10.420 12.758 -0.5925 -0.0800 -0.0418 5707TIP3 H173695 4.281 10.475 12.788 -0.1369 0.3218 -1.8177 5707TIP3 H273696 4.130 10.469 12.782 -0.3067 -0.3515 1.5723 5708TIP3 OH273697 8.952 1.495 2.364 0.2833 0.0540 0.9923 5708TIP3 H173698 8.944 1.485 2.269 0.6008 -0.0313 0.9732 5708TIP3 H273699 8.874 1.544 2.389 -0.0900 -0.4054 0.7612 5709TIP3 OH273700 0.536 5.913 0.647 -0.9697 0.0416 -0.1334 5709TIP3 H173701 0.529 5.840 0.708 -0.2837 1.0178 1.1627 5709TIP3 H273702 0.487 5.885 0.570 -0.8160 -1.7211 0.3791 5710TIP3 OH273703 3.586 5.987 3.075 0.0299 0.1218 -0.6814 5710TIP3 H173704 3.605 6.040 2.997 0.4465 -1.1812 -1.5014 5710TIP3 H273705 3.671 5.975 3.117 -0.0924 0.2500 -0.3962 5711TIP3 OH273706 4.086 10.093 0.749 -0.0723 -0.8250 -0.2445 5711TIP3 H173707 4.007 10.143 0.727 0.5175 0.3639 0.2407 5711TIP3 H273708 4.138 10.092 0.668 0.9993 1.4694 0.3402 5712TIP3 OH273709 0.030 2.253 2.081 0.3303 -0.2460 0.2127 5712TIP3 H173710 0.014 2.328 2.023 0.2779 1.0802 1.8627 5712TIP3 H273711 -0.032 2.186 2.052 -0.3955 0.7498 -0.6007 5713TIP3 OH273712 2.493 6.809 8.253 -0.0808 -0.0052 0.1330 5713TIP3 H173713 2.485 6.827 8.160 -0.7225 2.4086 0.5948 5713TIP3 H273714 2.532 6.721 8.257 0.8761 0.2237 -2.3726 5714TIP3 OH273715 4.721 0.551 1.306 -0.5518 -0.5603 -0.0980 5714TIP3 H173716 4.722 0.465 1.349 -0.3559 -0.8745 -0.7265 5714TIP3 H273717 4.633 0.584 1.321 -0.4627 -0.6214 0.6262 5715TIP3 OH273718 2.183 4.172 3.095 -0.0009 0.6493 0.1904 5715TIP3 H173719 2.202 4.122 3.174 0.5944 1.4781 0.5877 5715TIP3 H273720 2.088 4.162 3.083 0.0262 -0.1116 0.5673 5716TIP3 OH273721 11.664 3.360 2.202 -0.2940 -0.3510 -0.2265 5716TIP3 H173722 11.680 3.272 2.237 1.5108 -0.3074 -0.8693 5716TIP3 H273723 11.680 3.351 2.108 1.8158 1.0500 -0.0669 5717TIP3 OH273724 9.475 11.689 9.714 0.0712 -0.1818 -0.0853 5717TIP3 H173725 9.460 11.641 9.795 1.1738 0.7407 0.6883 5717TIP3 H273726 9.405 11.754 9.711 -0.7165 -1.0180 -0.5376 5718TIP3 OH273727 6.708 1.566 8.787 -1.1101 -0.6304 -0.3276 5718TIP3 H173728 6.739 1.501 8.724 0.4727 1.0134 -1.3327 5718TIP3 H273729 6.761 1.644 8.770 -1.7750 0.4222 1.9402 5719TIP3 OH273730 3.956 8.361 12.300 -0.0550 -0.2521 0.7120 5719TIP3 H173731 3.874 8.320 12.273 -0.2404 0.5026 0.0931 5719TIP3 H273732 3.973 8.428 12.234 0.7095 0.0620 1.2021 5720TIP3 OH273733 9.841 2.339 10.845 0.5829 0.3134 -0.2580 5720TIP3 H173734 9.834 2.434 10.847 -0.9067 0.2413 -0.7173 5720TIP3 H273735 9.779 2.310 10.912 -2.1346 -0.3939 -2.8543 5721TIP3 OH273736 11.483 6.111 4.309 0.1655 -0.3559 -0.1185 5721TIP3 H173737 11.560 6.101 4.365 0.4415 0.1102 -0.4123 5721TIP3 H273738 11.420 6.047 4.343 1.0626 -1.4972 -0.5363 5722TIP3 OH273739 2.145 2.592 0.820 -0.2516 0.0850 0.0403 5722TIP3 H173740 2.058 2.576 0.785 -0.2488 1.1190 -0.4873 5722TIP3 H273741 2.190 2.641 0.751 0.1112 1.2087 1.0487 5723TIP3 OH273742 10.149 7.070 3.005 -0.4765 -0.2683 -0.8117 5723TIP3 H173743 10.130 7.130 2.933 -0.3120 0.4052 -0.3085 5723TIP3 H273744 10.218 7.114 3.055 4.0296 -3.3403 -3.5894 5724TIP3 OH273745 11.450 10.920 10.498 0.6086 -0.0059 -0.4757 5724TIP3 H173746 11.527 10.955 10.542 -0.1070 0.6493 0.2944 5724TIP3 H273747 11.398 10.879 10.568 -0.7209 1.3590 -0.6101 5725TIP3 OH273748 3.551 4.742 12.752 -0.0716 -0.4170 0.1302 5725TIP3 H173749 3.611 4.816 12.756 0.3700 -0.7306 -0.5029 5725TIP3 H273750 3.465 4.779 12.772 0.1306 0.2815 -0.2739 5726TIP3 OH273751 7.506 10.183 12.572 -0.1106 0.2100 -0.0498 5726TIP3 H173752 7.444 10.123 12.612 0.8336 -1.2394 -0.6937 5726TIP3 H273753 7.588 10.168 12.619 0.3294 0.4661 -0.7306 5727TIP3 OH273754 2.963 1.602 10.740 0.3414 -0.4796 -0.1187 5727TIP3 H173755 2.996 1.517 10.711 -0.4740 -0.5530 -0.8772 5727TIP3 H273756 2.893 1.623 10.678 0.9072 1.0192 -0.2799 5728TIP3 OH273757 7.563 0.225 4.786 0.3496 -0.4093 -0.3814 5728TIP3 H173758 7.530 0.141 4.755 -0.8057 -0.4868 0.9801 5728TIP3 H273759 7.488 0.284 4.780 0.7086 0.1155 0.1908 5729TIP3 OH273760 2.308 9.148 9.425 -1.0260 -0.4121 -0.3783 5729TIP3 H173761 2.314 9.168 9.519 -0.8731 -1.6506 -0.1076 5729TIP3 H273762 2.399 9.139 9.397 -1.0365 0.7711 -0.8502 5730TIP3 OH273763 3.159 3.191 2.534 -0.4966 -0.0748 -0.4540 5730TIP3 H173764 3.167 3.205 2.439 1.2830 -0.9119 -0.4565 5730TIP3 H273765 3.173 3.097 2.546 -3.7938 -0.5854 0.3971 5731TIP3 OH273766 8.238 5.742 3.232 0.0729 -0.2477 -0.2985 5731TIP3 H173767 8.216 5.679 3.301 -0.3157 -1.3070 -1.3571 5731TIP3 H273768 8.187 5.820 3.254 -0.2473 -0.6617 0.4708 5732TIP3 OH273769 1.443 6.233 2.806 0.5658 -0.1369 0.2501 5732TIP3 H173770 1.496 6.169 2.852 0.0584 -1.2365 -0.6557 5732TIP3 H273771 1.378 6.182 2.758 0.2173 1.0347 -0.5977 5733TIP3 OH273772 8.633 1.399 10.435 0.4371 0.0710 0.0044 5733TIP3 H173773 8.602 1.344 10.507 -0.3549 -1.3067 -1.3326 5733TIP3 H273774 8.728 1.399 10.444 0.3704 -0.3890 0.8162 5734TIP3 OH273775 0.302 1.639 8.901 -0.1586 -0.1321 0.8737 5734TIP3 H173776 0.247 1.638 8.823 0.6583 1.0873 0.2552 5734TIP3 H273777 0.378 1.693 8.877 1.2028 -1.5647 1.7717 5735TIP3 OH273778 8.642 8.025 1.358 0.3838 0.1608 -0.3913 5735TIP3 H173779 8.733 8.029 1.327 1.0813 0.3147 1.5037 5735TIP3 H273780 8.635 7.940 1.402 -0.3203 0.2474 -0.3210 5736TIP3 OH273781 5.678 3.241 1.380 0.3238 0.0394 0.4437 5736TIP3 H173782 5.647 3.302 1.448 0.1108 1.5328 -0.9204 5736TIP3 H273783 5.764 3.214 1.410 0.5706 1.2968 0.9571 5737TIP3 OH273784 11.421 5.170 12.359 -0.2139 0.4887 0.4032 5737TIP3 H173785 11.369 5.226 12.302 0.9108 -0.7090 -1.9111 5737TIP3 H273786 11.509 5.207 12.357 0.3357 -0.8152 -0.4366 5738TIP3 OH273787 11.799 3.970 0.796 -0.2601 -0.7869 0.1745 5738TIP3 H173788 11.859 3.942 0.727 -0.1559 0.5770 -0.3158 5738TIP3 H273789 11.769 4.056 0.769 -1.5875 -0.9576 0.9761 5739TIP3 OH273790 4.577 8.364 11.653 -0.0355 0.8141 -0.0273 5739TIP3 H173791 4.599 8.453 11.626 0.5777 1.6428 2.8661 5739TIP3 H273792 4.661 8.318 11.654 -0.4294 -0.0997 -2.1770 5740TIP3 OH273793 11.210 2.030 11.617 0.3028 -0.1958 -0.8038 5740TIP3 H173794 11.299 2.024 11.584 0.2450 0.0913 -1.0184 5740TIP3 H273795 11.171 1.945 11.597 0.3806 -0.1503 -1.1546 5741TIP3 OH273796 2.874 7.342 4.093 0.3681 0.3543 -0.1355 5741TIP3 H173797 2.781 7.319 4.090 -0.2551 2.6422 -1.0081 5741TIP3 H273798 2.876 7.427 4.138 1.6214 1.7902 -2.6599 5742TIP3 OH273799 0.690 9.277 12.351 0.4931 -0.1374 0.9417 5742TIP3 H173800 0.620 9.215 12.368 -0.1383 0.1597 -0.4305 5742TIP3 H273801 0.676 9.348 12.413 -0.4965 -0.0228 0.5933 5743TIP3 OH273802 5.037 1.147 12.135 0.5280 -0.0499 0.2671 5743TIP3 H173803 4.966 1.087 12.158 1.2171 -0.1726 2.2716 5743TIP3 H273804 5.115 1.093 12.133 1.0118 0.5749 1.1749 5744TIP3 OH273805 10.343 4.725 11.112 0.1665 -0.2081 -0.1835 5744TIP3 H173806 10.339 4.807 11.162 -3.1424 -1.2271 1.5524 5744TIP3 H273807 10.317 4.750 11.023 -1.6308 0.6114 0.5156 5745TIP3 OH273808 4.689 1.972 4.100 -0.0751 0.1843 0.8894 5745TIP3 H173809 4.659 2.005 4.015 -0.3521 -1.0854 0.4699 5745TIP3 H273810 4.746 1.898 4.078 0.1943 0.1149 1.7971 5746TIP3 OH273811 4.223 3.461 3.253 -0.4214 -0.0760 -0.6896 5746TIP3 H173812 4.132 3.462 3.223 -0.5221 0.9860 -0.4167 5746TIP3 H273813 4.250 3.370 3.247 -1.6930 -0.5063 -0.2430 5747TIP3 OH273814 8.174 4.456 9.243 0.0351 0.1177 0.0899 5747TIP3 H173815 8.268 4.467 9.257 0.0304 0.2335 0.0365 5747TIP3 H273816 8.166 4.381 9.185 0.1853 1.1585 -1.3329 5748TIP3 OH273817 0.063 10.468 3.750 0.1323 -0.0057 -0.0343 5748TIP3 H173818 0.051 10.373 3.759 -0.7911 0.2156 1.4574 5748TIP3 H273819 -0.023 10.505 3.767 0.8833 1.1923 1.4722 5749TIP3 OH273820 8.751 10.898 8.262 -0.3818 0.1306 0.5291 5749TIP3 H173821 8.743 10.976 8.207 -2.2497 -0.2620 0.1850 5749TIP3 H273822 8.787 10.931 8.345 0.7958 1.0052 -0.2838 5750TIP3 OH273823 0.589 3.758 9.514 0.4092 0.7014 0.1937 5750TIP3 H173824 0.572 3.813 9.591 0.4036 -1.6034 1.9544 5750TIP3 H273825 0.503 3.727 9.487 0.4298 1.3719 -0.6760 5751TIP3 OH273826 0.843 8.173 9.610 0.2279 0.0560 0.1276 5751TIP3 H173827 0.883 8.119 9.678 -1.6672 0.0541 1.3038 5751TIP3 H273828 0.911 8.182 9.543 1.4777 -1.5579 1.1222 5752TIP3 OH273829 6.247 5.845 2.027 -0.0915 -0.4078 0.3341 5752TIP3 H173830 6.236 5.840 1.933 -0.8551 0.7421 0.3430 5752TIP3 H273831 6.162 5.875 2.060 1.1334 2.6590 1.0168 5753TIP3 OH273832 4.614 11.775 10.310 -0.1830 1.1449 -0.0751 5753TIP3 H173833 4.574 11.857 10.341 1.7491 1.5627 1.4854 5753TIP3 H273834 4.553 11.707 10.339 -1.3077 1.9283 -0.5044 5754TIP3 OH273835 9.045 8.097 2.099 -0.3331 0.0534 -0.1581 5754TIP3 H173836 9.041 8.118 2.006 -0.4892 -1.9493 -0.6409 5754TIP3 H273837 9.109 8.159 2.135 -0.9564 1.4524 -1.3952 5755TIP3 OH273838 1.387 9.274 4.201 -0.1435 0.4527 -0.0241 5755TIP3 H173839 1.411 9.183 4.211 1.4325 1.0421 2.3167 5755TIP3 H273840 1.368 9.284 4.107 -1.4984 -2.4711 -0.1726 5756TIP3 OH273841 8.790 10.226 11.332 -0.4629 -0.0857 -0.0555 5756TIP3 H173842 8.768 10.301 11.386 0.4616 0.8123 -0.8843 5756TIP3 H273843 8.880 10.204 11.356 -0.0298 0.3363 -1.2112 5757TIP3 OH273844 7.512 3.340 2.018 0.1646 0.0412 0.0760 5757TIP3 H173845 7.486 3.364 2.107 0.1409 0.4569 -0.0426 5757TIP3 H273846 7.449 3.385 1.961 -2.6779 -3.6052 -0.0933 5758TIP3 OH273847 1.833 4.416 3.762 0.3154 0.0997 -0.0684 5758TIP3 H173848 1.756 4.418 3.819 -0.5742 -0.2806 -1.2158 5758TIP3 H273849 1.866 4.327 3.769 2.1442 0.8790 2.2886 5759TIP3 OH273850 5.335 9.672 4.486 -0.4995 -0.0895 -0.4013 5759TIP3 H173851 5.273 9.736 4.520 1.2191 1.3942 0.1033 5759TIP3 H273852 5.420 9.715 4.491 0.6814 -2.2271 -0.5553 5760TIP3 OH273853 1.365 1.258 11.712 0.0212 0.3121 0.1167 5760TIP3 H173854 1.373 1.249 11.617 0.8902 1.0426 0.1049 5760TIP3 H273855 1.283 1.305 11.726 0.4753 1.2748 -0.3568 5761TIP3 OH273856 7.322 5.745 11.813 -0.0652 -0.4067 -0.0492 5761TIP3 H173857 7.283 5.699 11.738 2.1952 0.4516 -1.8709 5761TIP3 H273858 7.247 5.774 11.865 -1.8429 0.1364 -2.7238 5762TIP3 OH273859 9.633 4.333 10.712 -0.2124 0.1603 -0.1318 5762TIP3 H173860 9.631 4.367 10.802 -0.6808 0.6842 -0.3335 5762TIP3 H273861 9.696 4.261 10.715 -0.8945 -0.4326 0.8349 5763TIP3 OH273862 1.991 2.483 3.921 0.3700 -0.0068 0.4149 5763TIP3 H173863 2.037 2.489 3.838 -1.2980 -1.5396 -0.6881 5763TIP3 H273864 1.898 2.482 3.898 -0.1681 0.2603 2.3472 5764TIP3 OH273865 7.457 7.003 4.823 0.2110 -0.0244 0.1475 5764TIP3 H173866 7.453 7.073 4.889 -0.5429 0.2604 -0.1854 5764TIP3 H273867 7.368 6.998 4.788 0.5266 -0.3836 -0.6350 5765TIP3 OH273868 7.481 6.144 12.060 -0.4621 0.4650 0.3296 5765TIP3 H173869 7.497 6.145 12.155 -3.8674 -0.2426 1.0563 5765TIP3 H273870 7.455 6.234 12.039 0.1054 0.5757 0.0811 5766TIP3 OH273871 6.534 6.252 1.430 0.2393 -0.4719 0.2386 5766TIP3 H173872 6.519 6.324 1.492 -0.2541 -1.5520 1.4056 5766TIP3 H273873 6.627 6.261 1.406 0.4642 -0.0689 1.1841 5767TIP3 OH273874 6.502 3.086 2.608 0.6373 0.0728 0.3459 5767TIP3 H173875 6.467 2.999 2.588 1.8587 -0.3454 -0.1308 5767TIP3 H273876 6.443 3.147 2.564 0.9533 -0.6365 -1.1234 5768TIP3 OH273877 3.907 7.814 10.915 0.4073 -0.1835 0.1279 5768TIP3 H173878 3.961 7.764 10.855 0.9823 -1.1697 1.4040 5768TIP3 H273879 3.821 7.819 10.873 0.4284 -1.9969 -0.1732 5769TIP3 OH273880 6.709 2.842 3.303 -0.7660 0.5615 -0.0023 5769TIP3 H173881 6.640 2.813 3.362 0.8651 -2.1667 0.7375 5769TIP3 H273882 6.790 2.805 3.339 0.4324 -0.6743 -3.4546 5770TIP3 OH273883 7.136 0.440 2.598 0.3155 -0.0328 0.7302 5770TIP3 H173884 7.202 0.508 2.611 -0.0699 0.0464 2.7531 5770TIP3 H273885 7.114 0.445 2.505 0.6690 2.2797 0.6972 5771TIP3 OH273886 1.001 6.982 0.589 0.5567 -0.0793 0.2274 5771TIP3 H173887 0.978 7.010 0.500 -1.0300 -0.4723 0.4695 5771TIP3 H273888 1.074 6.922 0.577 -0.9335 -1.7688 -1.0825 5772TIP3 OH273889 10.294 2.981 10.954 -0.0160 0.0070 0.3086 5772TIP3 H173890 10.307 2.888 10.973 1.1698 -0.5111 -2.5984 5772TIP3 H273891 10.340 3.027 11.025 1.2435 -1.6524 0.6123 5773TIP3 OH273892 2.594 11.134 9.738 -0.9391 0.1498 -0.1757 5773TIP3 H173893 2.560 11.224 9.732 -2.5878 -0.5394 -3.5323 5773TIP3 H273894 2.522 11.079 9.707 0.8564 -2.0921 -0.6331 5774TIP3 OH273895 3.400 6.635 12.695 0.7152 -0.9469 -0.2865 5774TIP3 H173896 3.482 6.684 12.700 1.3657 -2.1036 1.9353 5774TIP3 H273897 3.333 6.697 12.723 1.3391 -0.9076 1.2102 5775TIP3 OH273898 10.552 7.087 3.207 0.2507 -0.3109 0.0022 5775TIP3 H173899 10.512 7.000 3.213 1.0608 -0.8082 -1.3621 5775TIP3 H273900 10.609 7.093 3.283 2.2811 -2.1262 -1.2442 5776TIP3 OH273901 3.611 11.470 3.963 0.4301 -0.0316 0.6345 5776TIP3 H173902 3.662 11.522 3.901 0.7269 -0.6671 0.3349 5776TIP3 H273903 3.523 11.507 3.959 0.7717 0.8155 0.8575 5777TIP3 OH273904 7.642 3.537 4.589 -0.3399 -0.5132 -0.0701 5777TIP3 H173905 7.680 3.486 4.661 -0.5503 -0.5392 0.0216 5777TIP3 H273906 7.581 3.596 4.632 -0.4780 -0.5405 -0.2319 5778TIP3 OH273907 0.633 9.094 9.916 0.5961 -0.0282 0.1794 5778TIP3 H173908 0.548 9.068 9.880 -0.3263 0.3576 1.9574 5778TIP3 H273909 0.637 9.188 9.904 0.8096 -0.0563 0.0263 5779TIP3 OH273910 1.917 4.657 3.127 -0.3643 -0.9272 -0.0432 5779TIP3 H173911 1.860 4.593 3.083 -2.0577 -0.0335 0.7553 5779TIP3 H273912 1.859 4.730 3.148 2.0722 2.5867 -3.9931 5780TIP3 OH273913 5.377 2.864 7.923 -0.2163 -0.2849 0.0094 5780TIP3 H173914 5.464 2.876 7.886 0.5884 -0.0902 1.8754 5780TIP3 H273915 5.340 2.952 7.928 -0.1795 -0.2718 0.0430 5781TIP3 OH273916 2.406 11.291 8.842 -0.8750 0.3466 0.3951 5781TIP3 H173917 2.339 11.256 8.783 0.8624 -2.8703 0.0941 5781TIP3 H273918 2.372 11.274 8.930 -1.1101 0.0659 0.2538 5782TIP3 OH273919 4.087 8.743 12.800 0.1962 0.5077 0.4469 5782TIP3 H173920 4.152 8.734 12.870 0.2110 -0.0571 0.3583 5782TIP3 H273921 4.009 8.698 12.833 -0.5630 2.1386 1.0414 5783TIP3 OH273922 2.807 1.251 1.339 -0.2195 -0.3345 -0.2859 5783TIP3 H173923 2.901 1.263 1.353 -0.5302 1.5470 0.4002 5783TIP3 H273924 2.778 1.331 1.295 -1.9951 0.4878 2.1786 5784TIP3 OH273925 0.847 6.509 1.602 -0.1982 0.5149 -0.2828 5784TIP3 H173926 0.927 6.562 1.608 -1.4685 2.6643 -1.3539 5784TIP3 H273927 0.848 6.473 1.514 -0.3254 0.4054 -0.2401 5785TIP3 OH273928 9.165 11.409 0.269 0.7095 -0.1571 0.0547 5785TIP3 H173929 9.101 11.411 0.340 1.3421 -0.1808 0.6273 5785TIP3 H273930 9.225 11.338 0.292 2.7665 1.8274 1.1142 5786TIP3 OH273931 10.102 7.240 10.946 0.1964 -0.5884 -0.7154 5786TIP3 H173932 10.080 7.314 11.003 -0.5024 -0.8090 -0.6876 5786TIP3 H273933 10.050 7.254 10.867 0.4910 -0.7506 -0.9387 5787TIP3 OH273934 2.872 2.253 12.333 -0.4246 -0.7516 0.1909 5787TIP3 H173935 2.780 2.277 12.329 -0.4916 -1.1674 -1.2961 5787TIP3 H273936 2.905 2.269 12.245 0.5547 -2.0323 0.2960 5788TIP3 OH273937 7.205 8.602 8.892 0.7474 -0.0193 0.2694 5788TIP3 H173938 7.239 8.599 8.802 -1.1347 -0.3594 -0.4752 5788TIP3 H273939 7.124 8.652 8.885 0.0231 -0.9578 1.5915 5789TIP3 OH273940 1.241 3.682 12.879 0.1616 -0.0189 -0.3364 5789TIP3 H173941 1.237 3.625 12.802 0.8642 0.8591 -1.0350 5789TIP3 H273942 1.204 3.765 12.849 -0.3456 0.0688 0.5195 5790TIP3 OH273943 6.908 7.321 0.567 0.9227 0.5162 -0.5414 5790TIP3 H173944 6.940 7.398 0.519 3.1034 -0.8619 -1.4813 5790TIP3 H273945 6.940 7.247 0.516 -1.2949 -1.0590 0.2211 5791TIP3 OH273946 6.454 1.382 12.072 -0.2327 0.0933 0.6582 5791TIP3 H173947 6.497 1.305 12.036 1.3650 1.9491 -1.7182 5791TIP3 H273948 6.506 1.403 12.150 -0.8318 -1.3200 1.4671 5792TIP3 OH273949 3.006 11.292 12.531 0.4932 0.0512 0.2257 5792TIP3 H173950 3.041 11.250 12.452 -1.2880 -0.9564 -0.0934 5792TIP3 H273951 2.941 11.354 12.498 -1.2878 -1.3743 0.8821 5793TIP3 OH273952 4.386 6.437 4.905 0.8337 -0.0066 0.2879 5793TIP3 H173953 4.394 6.509 4.967 1.4087 -0.0843 0.3098 5793TIP3 H273954 4.453 6.455 4.839 -0.2602 0.4824 -0.7287 5794TIP3 OH273955 3.556 10.042 2.777 -0.4972 0.0253 0.9841 5794TIP3 H173956 3.575 9.954 2.809 -1.1852 -0.3979 0.2802 5794TIP3 H273957 3.544 10.031 2.682 -0.1823 0.9494 0.8235 5795TIP3 OH273958 10.985 1.276 10.418 -0.2296 -0.2939 0.4209 5795TIP3 H173959 10.992 1.273 10.513 0.5470 0.8427 0.4274 5795TIP3 H273960 10.943 1.360 10.400 -0.3735 -0.5030 -0.2315 5796TIP3 OH273961 9.477 2.032 2.854 0.1109 0.0042 -0.3644 5796TIP3 H173962 9.430 2.081 2.787 -0.0839 -0.4773 -0.5847 5796TIP3 H273963 9.428 1.950 2.862 0.1392 0.0512 0.3547 5797TIP3 OH273964 9.157 6.415 2.575 0.3247 -0.0753 -0.4464 5797TIP3 H173965 9.125 6.328 2.599 0.8365 -0.2684 -0.4407 5797TIP3 H273966 9.088 6.451 2.519 -0.8808 0.3769 1.2403 5798TIP3 OH273967 3.125 4.756 1.056 -0.2611 -0.1525 0.2376 5798TIP3 H173968 3.090 4.844 1.065 -0.5089 0.1628 -2.7897 5798TIP3 H273969 3.047 4.700 1.050 -0.2301 -0.0386 -1.7476 5799TIP3 OH273970 2.899 4.559 12.654 -0.1295 0.6735 0.2429 5799TIP3 H173971 2.813 4.563 12.694 -0.4756 0.2848 -0.4335 5799TIP3 H273972 2.884 4.581 12.562 0.1193 -1.4411 -0.3687 5800TIP3 OH273973 5.955 1.545 4.469 0.3346 -0.0569 0.4386 5800TIP3 H173974 5.873 1.593 4.453 0.0430 -0.7971 -0.3481 5800TIP3 H273975 5.937 1.492 4.546 -0.1433 -0.6710 -0.0824 5801TIP3 OH273976 6.742 7.093 0.728 0.2162 -0.0320 -0.1035 5801TIP3 H173977 6.659 7.125 0.764 0.2395 0.9026 -0.8400 5801TIP3 H273978 6.774 7.165 0.674 1.7153 -0.2168 0.4886 5802TIP3 OH273979 1.945 5.832 10.673 0.0960 -0.6507 -0.4507 5802TIP3 H173980 2.035 5.853 10.695 -0.2040 -0.5858 0.8083 5802TIP3 H273981 1.905 5.807 10.756 -0.5301 -2.6484 -1.2852 5803TIP3 OH273982 6.439 7.614 11.808 0.1199 0.0760 0.5561 5803TIP3 H173983 6.366 7.675 11.820 -2.3068 -2.4232 -0.5700 5803TIP3 H273984 6.464 7.624 11.716 0.6555 0.2950 0.7170 5804TIP3 OH273985 4.146 10.472 10.379 0.3392 -0.5140 0.0011 5804TIP3 H173986 4.231 10.474 10.423 0.3954 0.2872 -0.1263 5804TIP3 H273987 4.160 10.518 10.297 -0.5467 0.8789 0.5959 5805TIP3 OH273988 9.112 5.432 3.465 -0.1476 -0.3879 -0.1330 5805TIP3 H173989 9.187 5.487 3.486 0.5468 -0.9120 -1.1804 5805TIP3 H273990 9.141 5.378 3.391 -0.8494 -2.0668 0.7673 5806TIP3 OH273991 10.550 8.795 0.594 -0.4144 0.3282 0.4045 5806TIP3 H173992 10.488 8.850 0.546 -1.4058 -1.1673 -0.1054 5806TIP3 H273993 10.636 8.823 0.563 -0.8852 1.5499 0.1465 5807TIP3 OH273994 4.805 11.358 11.171 0.1345 -0.5184 0.3079 5807TIP3 H173995 4.875 11.347 11.236 0.2070 -1.1583 0.1251 5807TIP3 H273996 4.807 11.278 11.119 0.2966 0.1328 -0.7084 5808TIP3 OH273997 10.520 7.050 10.379 0.2572 -0.8993 -0.3206 5808TIP3 H173998 10.446 7.069 10.322 0.0063 1.1779 0.6018 5808TIP3 H273999 10.496 6.971 10.426 -2.4361 0.8682 1.5546 5809TIP3 OH274000 1.556 10.791 3.844 -0.1509 0.0191 0.1769 5809TIP3 H174001 1.501 10.778 3.767 -0.6819 -0.7848 0.6818 5809TIP3 H274002 1.540 10.714 3.899 -1.3929 1.5151 2.0726 5810TIP3 OH274003 4.897 8.711 12.681 -0.0989 -0.4341 -0.1754 5810TIP3 H174004 4.861 8.623 12.689 -0.6445 -0.0394 2.8310 5810TIP3 H274005 4.827 8.769 12.709 0.9742 0.7824 0.1233 5811TIP3 OH274006 4.636 1.278 10.983 -0.1634 -0.6781 -0.4460 5811TIP3 H174007 4.589 1.230 10.916 -1.4384 -0.9983 0.6374 5811TIP3 H274008 4.597 1.365 10.983 3.3279 1.1888 -3.6577 5812TIP3 OH274009 7.322 1.611 10.366 0.3027 0.2965 -0.3543 5812TIP3 H174010 7.348 1.683 10.309 0.9935 0.7835 0.5571 5812TIP3 H274011 7.403 1.585 10.411 -0.1725 -0.2648 0.1975 5813TIP3 OH274012 4.884 6.339 2.942 0.0344 -0.2914 0.1732 5813TIP3 H174013 4.889 6.246 2.920 -2.0083 -0.1333 -1.3031 5813TIP3 H274014 4.945 6.381 2.882 -3.2054 -0.2071 -3.4753 5814TIP3 OH274015 5.954 9.741 9.997 -0.3017 -1.0031 0.1379 5814TIP3 H174016 5.991 9.653 10.004 -3.6817 -2.5181 1.4743 5814TIP3 H274017 5.963 9.778 10.085 2.3805 0.6863 -0.7513 5815TIP3 OH274018 3.040 2.301 1.712 0.3247 -0.3557 0.5202 5815TIP3 H174019 3.092 2.315 1.792 -0.6405 1.7613 0.8694 5815TIP3 H274020 2.981 2.377 1.709 -0.9917 -1.3731 -1.2048 5816TIP3 OH274021 1.542 6.713 3.570 -0.0100 0.4111 -0.3159 5816TIP3 H174022 1.472 6.697 3.507 0.1415 0.4376 -0.4917 5816TIP3 H274023 1.519 6.659 3.646 0.4168 -0.5268 -0.8414 5817TIP3 OH274024 2.989 9.108 0.546 -0.2129 0.0005 -0.0334 5817TIP3 H174025 2.940 9.032 0.516 -1.1930 -0.4623 2.4686 5817TIP3 H274026 2.927 9.181 0.540 -0.4510 -0.1161 0.8718 5818TIP3 OH274027 2.109 2.913 0.577 -0.0389 0.2558 0.0612 5818TIP3 H174028 2.166 2.989 0.589 1.8256 -1.0742 0.0671 5818TIP3 H274029 2.118 2.891 0.484 1.6418 -1.5213 0.5641 5819TIP3 OH274030 5.213 1.391 3.192 0.0467 -0.4502 -0.2911 5819TIP3 H174031 5.233 1.298 3.182 0.0611 -0.3612 -1.1660 5819TIP3 H274032 5.121 1.398 3.168 0.3068 -0.0918 -1.2167 5820TIP3 OH274033 8.179 4.591 11.111 -0.2512 -0.2747 0.1626 5820TIP3 H174034 8.177 4.557 11.200 4.4388 0.1113 0.6686 5820TIP3 H274035 8.272 4.605 11.093 -1.0121 0.2729 -4.6017 5821TIP3 OH274036 4.505 9.177 11.646 -0.0961 -0.2762 -0.7465 5821TIP3 H174037 4.529 9.229 11.723 -0.5677 0.8665 -1.3389 5821TIP3 H274038 4.529 9.087 11.669 -0.6745 -0.0443 0.9300 5822TIP3 OH274039 2.128 7.740 8.792 -0.5866 0.3190 0.6776 5822TIP3 H174040 2.222 7.757 8.785 -0.9351 1.6732 -1.8884 5822TIP3 H274041 2.119 7.647 8.773 0.2182 0.1866 0.8918 5823TIP3 OH274042 1.412 11.197 2.971 -0.1041 0.0873 -0.3305 5823TIP3 H174043 1.396 11.160 3.058 1.2749 0.5573 0.1482 5823TIP3 H274044 1.335 11.252 2.953 -0.2373 0.2681 0.7470 5824TIP3 OH274045 3.018 6.878 1.628 -0.1873 1.1265 0.4036 5824TIP3 H174046 3.033 6.912 1.716 0.5474 -1.4684 1.3643 5824TIP3 H274047 3.093 6.910 1.577 -1.1966 3.6219 0.3004 5825TIP3 OH274048 5.422 11.202 1.237 -0.2316 -0.0192 -0.0556 5825TIP3 H174049 5.327 11.191 1.237 -0.2194 -0.1362 -0.4274 5825TIP3 H274050 5.442 11.233 1.325 -0.4777 -1.1098 0.4059 5826TIP3 OH274051 9.605 10.265 4.208 0.1708 0.2821 0.7573 5826TIP3 H174052 9.577 10.185 4.253 -2.0412 -0.1247 -1.1711 5826TIP3 H274053 9.561 10.262 4.123 0.4313 3.2918 0.3918 5827TIP3 OH274054 8.929 5.276 1.197 -0.4127 0.3423 -0.0322 5827TIP3 H174055 8.936 5.370 1.214 2.3286 0.1486 0.4466 5827TIP3 H274056 8.999 5.258 1.135 -0.5080 -1.4719 0.3244 5828TIP3 OH274057 4.887 10.889 1.344 -0.2276 -0.0011 0.0046 5828TIP3 H174058 4.950 10.920 1.410 0.2160 4.0964 -1.9909 5828TIP3 H274059 4.816 10.953 1.347 -2.0456 -1.8591 -1.0123 5829TIP3 OH274060 10.851 6.832 12.787 -0.1079 0.3090 0.1557 5829TIP3 H174061 10.815 6.917 12.811 -0.4073 0.3195 -0.3243 5829TIP3 H274062 10.775 6.780 12.762 0.2827 1.0911 -3.3216 5830TIP3 OH274063 3.402 8.458 3.244 0.0963 -0.2464 0.3303 5830TIP3 H174064 3.409 8.363 3.236 0.0862 -0.1608 -0.8585 5830TIP3 H274065 3.474 8.492 3.191 0.6117 0.4029 1.4220 5831TIP3 OH274066 6.920 0.984 12.431 -0.3751 0.2765 0.3138 5831TIP3 H174067 7.009 0.950 12.437 -0.6822 -0.6819 -0.4010 5831TIP3 H274068 6.886 0.980 12.520 -0.0717 -0.3706 0.4029 5832TIP3 OH274069 9.380 10.255 10.391 0.4135 -0.0572 -0.5383 5832TIP3 H174070 9.331 10.337 10.395 -2.2906 -1.6133 0.9213 5832TIP3 H274071 9.455 10.269 10.450 0.2522 1.4657 -0.6536 5833TIP3 OH274072 6.221 11.635 9.387 0.0413 -0.7451 -0.1215 5833TIP3 H174073 6.166 11.570 9.345 -1.3308 -1.6945 2.8395 5833TIP3 H274074 6.161 11.685 9.443 1.7281 0.1790 0.9608 5834TIP3 OH274075 1.592 9.449 12.709 -0.0949 -0.1126 -0.7508 5834TIP3 H174076 1.678 9.461 12.669 1.7236 -1.5092 2.3890 5834TIP3 H274077 1.576 9.355 12.704 0.2779 -0.3747 1.7465 5835TIP3 OH274078 3.162 4.078 9.986 0.2801 -0.5913 0.2688 5835TIP3 H174079 3.226 4.063 9.917 0.6933 0.4499 0.3968 5835TIP3 H274080 3.174 4.005 10.047 0.0400 -1.4103 -0.6533 5836TIP3 OH274081 1.602 0.474 10.422 -0.1791 0.3880 -0.1404 5836TIP3 H174082 1.628 0.386 10.395 -3.1526 -0.5970 -0.0923 5836TIP3 H274083 1.659 0.532 10.372 2.6631 -1.4795 0.6463 5837TIP3 OH274084 1.591 6.553 4.025 0.2057 0.5846 0.0699 5837TIP3 H174085 1.522 6.556 4.091 -0.1048 0.1198 -0.2300 5837TIP3 H274086 1.667 6.520 4.073 -0.3903 -1.1365 -0.0998 5838TIP3 OH274087 11.557 2.741 0.318 0.3822 0.3411 -0.2654 5838TIP3 H174088 11.478 2.765 0.269 0.6331 0.0625 -0.8236 5838TIP3 H274089 11.629 2.777 0.266 0.8338 -2.1675 -1.5745 5839TIP3 OH274090 1.969 4.275 9.681 -0.3994 0.1167 -0.0623 5839TIP3 H174091 1.970 4.179 9.689 -0.9419 -0.3356 -3.8025 5839TIP3 H274092 1.877 4.298 9.672 -0.2570 1.0151 0.6220 5840TIP3 OH274093 2.507 6.183 12.842 -0.5777 0.0937 -0.2041 5840TIP3 H174094 2.559 6.136 12.907 -0.1938 0.7935 0.0025 5840TIP3 H274095 2.419 6.187 12.880 -0.7908 -1.0826 -0.5521 5841TIP3 OH274096 4.779 11.398 2.227 0.3914 0.3305 -0.4138 5841TIP3 H174097 4.829 11.423 2.149 -0.1492 0.2085 -0.7994 5841TIP3 H274098 4.692 11.434 2.212 -0.0100 -0.6058 -0.3484 5842TIP3 OH274099 8.753 5.616 1.404 -0.0513 0.4789 0.0485 5842TIP3 H174100 8.660 5.613 1.382 -0.0138 2.5285 -0.6201 5842TIP3 H274101 8.798 5.599 1.321 0.2186 -1.5124 0.5631 5843TIP3 OH274102 2.719 1.872 8.793 -0.1192 0.2848 -0.9705 5843TIP3 H174103 2.758 1.955 8.819 -0.3356 0.6876 -1.9059 5843TIP3 H274104 2.673 1.891 8.712 -1.2172 -0.4678 -0.5463 5844TIP3 OH274105 1.528 5.129 1.205 0.8154 0.5311 -0.2393 5844TIP3 H174106 1.486 5.191 1.265 -0.0448 0.8017 -1.0995 5844TIP3 H274107 1.475 5.049 1.213 1.9692 -0.1706 0.9312 5845TIP3 OH274108 1.548 11.454 9.912 0.1883 0.1280 -0.0261 5845TIP3 H174109 1.641 11.445 9.935 0.1201 -0.6941 -0.0560 5845TIP3 H274110 1.502 11.418 9.988 -0.0798 -0.6007 -0.5266 5846TIP3 OH274111 1.430 10.386 0.274 0.1186 0.2376 0.0611 5846TIP3 H174112 1.462 10.304 0.236 0.7087 0.6977 -0.4406 5846TIP3 H274113 1.379 10.358 0.350 -2.3400 -0.8153 -1.8195 5847TIP3 OH274114 0.459 0.152 3.559 -0.0352 -0.9439 -0.4355 5847TIP3 H174115 0.550 0.183 3.554 -0.7019 1.0638 -1.0966 5847TIP3 H274116 0.441 0.146 3.653 0.0743 1.0296 -0.2440 5848TIP3 OH274117 4.476 5.290 9.973 0.0279 -0.2777 -0.7244 5848TIP3 H174118 4.418 5.239 10.028 -0.5223 1.2086 0.1275 5848TIP3 H274119 4.551 5.233 9.956 0.9337 -0.3288 2.7831 5849TIP3 OH274120 7.618 10.797 0.505 -0.0461 0.1609 0.0049 5849TIP3 H174121 7.639 10.751 0.424 0.1431 0.9522 -0.3935 5849TIP3 H274122 7.701 10.802 0.552 0.4525 2.1356 -0.9926 5850TIP3 OH274123 10.045 2.471 0.775 -0.3024 -0.2650 0.1263 5850TIP3 H174124 10.036 2.387 0.728 0.2040 -0.6588 0.7232 5850TIP3 H274125 10.023 2.450 0.865 -1.7564 0.6015 0.0071 5851TIP3 OH274126 3.686 2.528 1.162 -0.0660 0.7077 -0.4302 5851TIP3 H174127 3.614 2.514 1.100 -0.3608 -1.2037 0.2718 5851TIP3 H274128 3.645 2.571 1.237 0.1192 2.2161 -1.1601 5852TIP3 OH274129 9.528 8.365 10.740 0.2001 -0.4205 0.2562 5852TIP3 H174130 9.448 8.312 10.748 -1.1195 1.4345 0.0787 5852TIP3 H274131 9.518 8.433 10.807 0.6023 1.0643 -1.1247 5853TIP3 OH274132 0.333 4.200 11.705 0.7580 0.1623 -0.3301 5853TIP3 H174133 0.395 4.139 11.663 2.0985 0.3213 1.3169 5853TIP3 H274134 0.385 4.243 11.774 -1.6814 -1.1839 2.5494 5854TIP3 OH274135 7.820 7.856 10.558 -0.1864 -0.1216 -1.0832 5854TIP3 H174136 7.838 7.787 10.494 -0.5002 -1.9661 0.7116 5854TIP3 H274137 7.907 7.888 10.584 -0.0509 0.4136 -2.1357 5855TIP3 OH274138 10.522 11.842 11.148 0.0139 -0.0227 -0.3875 5855TIP3 H174139 10.449 11.892 11.184 0.9488 0.0737 1.4584 5855TIP3 H274140 10.579 11.907 11.108 -0.2061 0.0515 -0.5830 5856TIP3 OH274141 3.377 3.682 3.459 -0.0963 -0.1913 -0.2399 5856TIP3 H174142 3.309 3.633 3.412 1.1287 -1.0910 -1.1527 5856TIP3 H274143 3.329 3.731 3.526 -1.5584 -1.4415 -0.2969 5857TIP3 OH274144 7.160 4.929 10.591 -0.5901 0.3498 0.2877 5857TIP3 H174145 7.129 5.012 10.628 -0.6307 0.1780 0.6388 5857TIP3 H274146 7.243 4.952 10.548 -0.5164 0.5421 0.5284 5858TIP3 OH274147 0.604 0.060 12.256 -0.2442 0.6105 0.4351 5858TIP3 H174148 0.663 -0.014 12.274 -0.0357 0.3230 -1.2732 5858TIP3 H274149 0.599 0.106 12.340 2.3797 0.6106 0.7006 5859TIP3 OH274150 6.036 9.366 1.398 -0.2669 -0.2886 0.4892 5859TIP3 H174151 5.973 9.423 1.443 -0.6690 -1.0117 0.8679 5859TIP3 H274152 6.119 9.383 1.441 -0.3825 0.0078 0.6006 5860TIP3 OH274153 0.744 7.759 12.259 -0.5256 0.1663 -0.6562 5860TIP3 H174154 0.770 7.671 12.286 -1.6166 -0.7438 -2.3615 5860TIP3 H274155 0.729 7.806 12.340 -0.8971 -1.5411 0.3095 5861TIP3 OH274156 0.969 9.260 2.691 -0.2802 -0.1971 0.0824 5861TIP3 H174157 1.063 9.274 2.681 -0.6568 2.4963 -0.4980 5861TIP3 H274158 0.962 9.183 2.747 2.2850 0.2381 1.1467 5862TIP3 OH274159 5.318 8.745 9.497 0.1439 -0.3671 0.9437 5862TIP3 H174160 5.402 8.759 9.541 0.8460 1.1500 -0.7461 5862TIP3 H274161 5.271 8.827 9.509 1.1855 0.9307 -2.6819 5863TIP3 OH274162 11.296 0.532 2.946 -0.3528 -0.1923 0.3819 5863TIP3 H174163 11.255 0.472 3.008 -0.9139 0.2123 0.4131 5863TIP3 H274164 11.318 0.477 2.871 -1.2334 -0.3673 0.2432 5864TIP3 OH274165 7.988 4.677 11.835 -0.1553 -0.7564 -0.3798 5864TIP3 H174166 8.007 4.635 11.751 3.3696 2.9321 -1.7815 5864TIP3 H274167 8.074 4.692 11.874 -1.5044 0.5562 2.3694 5865TIP3 OH274168 6.676 10.262 0.124 -0.2246 -0.8623 -0.4690 5865TIP3 H174169 6.767 10.236 0.108 -0.3810 -2.4208 0.8400 5865TIP3 H274170 6.628 10.179 0.125 -0.9198 -0.5645 3.1801 5866TIP3 OH274171 10.590 8.758 2.959 0.2699 -0.1821 -0.1808 5866TIP3 H174172 10.647 8.812 2.905 -1.9983 0.3904 -2.1672 5866TIP3 H274173 10.556 8.818 3.025 0.5622 -0.0922 -0.1091 5867TIP3 OH274174 8.783 1.445 3.783 -0.0022 -0.2221 -0.1940 5867TIP3 H174175 8.717 1.498 3.829 -0.7122 -1.6153 0.4714 5867TIP3 H274176 8.867 1.477 3.815 -0.4474 -0.0243 0.8057 5868TIP3 OH274177 4.225 0.291 3.877 0.0889 -0.1744 0.2928 5868TIP3 H174178 4.315 0.293 3.845 0.2894 2.0365 0.7979 5868TIP3 H274179 4.224 0.220 3.942 1.6355 0.1575 0.7213 5869TIP3 OH274180 1.621 6.026 0.816 -0.3699 0.0896 -0.6464 5869TIP3 H174181 1.551 5.963 0.833 -0.8990 0.8791 0.1911 5869TIP3 H274182 1.583 6.111 0.838 0.2500 0.7390 -1.9929 5870TIP3 OH274183 3.538 11.634 10.168 0.8905 0.4996 -0.1253 5870TIP3 H174184 3.583 11.719 10.171 0.0081 0.9715 0.0013 5870TIP3 H274185 3.591 11.577 10.224 1.5314 0.9441 -0.2645 5871TIP3 OH274186 6.433 10.214 12.834 0.3348 0.5610 0.0485 5871TIP3 H174187 6.410 10.303 12.861 -1.3947 0.1873 -0.0487 5871TIP3 H274188 6.379 10.158 12.889 -0.8136 -0.3090 -1.8244 5872TIP3 OH274189 7.524 8.668 12.051 -0.3309 -0.1105 0.4381 5872TIP3 H174190 7.517 8.591 11.995 0.9373 -1.1280 1.6217 5872TIP3 H274191 7.521 8.742 11.991 -0.2127 -1.1284 -0.8531 5873TIP3 OH274192 5.428 2.267 1.699 -0.3816 -0.2943 -0.3737 5873TIP3 H174193 5.476 2.350 1.688 0.2894 -0.3488 1.5546 5873TIP3 H274194 5.382 2.254 1.617 1.7269 0.5624 -1.7908 5874TIP3 OH274195 9.108 9.580 12.955 -0.3177 0.1888 0.0823 5874TIP3 H174196 9.055 9.510 12.994 -1.6540 0.2887 -1.4504 5874TIP3 H274197 9.123 9.551 12.864 1.6636 0.5289 0.2491 5875TIP3 OH274198 -0.019 8.551 9.970 -0.4539 -0.2739 -0.0631 5875TIP3 H174199 -0.036 8.593 10.054 -1.2677 0.9265 -0.8129 5875TIP3 H274200 0.073 8.569 9.952 -1.0894 2.4351 -1.0028 5876TIP3 OH274201 6.898 2.020 12.577 0.4445 0.1838 0.0213 5876TIP3 H174202 6.832 1.961 12.541 1.7682 -2.9170 2.1796 5876TIP3 H274203 6.868 2.036 12.667 2.2601 -0.8951 0.8771 5877TIP3 OH274204 7.255 8.189 8.693 0.0689 -0.2851 -0.2532 5877TIP3 H174205 7.161 8.184 8.680 -0.0853 0.7021 0.3928 5877TIP3 H274206 7.288 8.105 8.661 -0.9680 -0.4499 -0.9245 5878TIP3 OH274207 5.105 9.036 8.672 -0.7180 0.3889 0.1265 5878TIP3 H174208 5.185 8.998 8.709 -1.7096 0.0662 2.0667 5878TIP3 H274209 5.121 9.131 8.671 1.0128 0.1770 -2.9020 5879TIP3 OH274210 2.049 9.458 10.371 0.0203 -0.0484 0.5870 5879TIP3 H174211 1.991 9.523 10.332 0.3026 -0.0259 0.1942 5879TIP3 H274212 2.136 9.498 10.366 0.0230 0.0824 1.5212 5880TIP3 OH274213 2.359 8.335 2.718 -0.3811 -0.3957 -0.4571 5880TIP3 H174214 2.407 8.261 2.754 0.0422 -0.0829 -0.3721 5880TIP3 H274215 2.272 8.300 2.698 -0.9078 -0.4012 1.6051 5881TIP3 OH274216 6.106 9.384 11.100 0.1169 0.2059 0.6998 5881TIP3 H174217 6.185 9.331 11.105 0.9261 1.4034 1.2605 5881TIP3 H274218 6.037 9.323 11.074 1.3912 -0.6928 -0.7615 5882TIP3 OH274219 2.453 0.175 11.803 -0.5508 -0.1001 0.5487 5882TIP3 H174220 2.500 0.199 11.883 -1.5124 0.9715 0.8120 5882TIP3 H274221 2.362 0.166 11.830 -0.8856 0.2590 -0.4146 5883TIP3 OH274222 9.855 5.104 2.644 -0.2853 -0.0250 -0.1500 5883TIP3 H174223 9.918 5.081 2.576 2.1360 1.5234 1.4035 5883TIP3 H274224 9.859 5.032 2.706 1.1157 0.6699 0.6321 5884TIP3 OH274225 10.863 7.624 2.753 0.3827 0.0501 -0.2630 5884TIP3 H174226 10.848 7.561 2.683 1.6224 -0.1010 -0.4169 5884TIP3 H274227 10.928 7.685 2.717 0.2597 0.5784 0.3893 5885TIP3 OH274228 8.643 2.209 2.200 0.2286 0.1317 -0.1650 5885TIP3 H174229 8.633 2.303 2.185 0.3246 0.5063 1.8779 5885TIP3 H274230 8.563 2.170 2.164 0.2199 0.9729 -1.0930 5886TIP3 OH274231 8.334 1.126 10.655 0.3446 -0.1931 -0.5689 5886TIP3 H174232 8.327 1.091 10.567 1.0096 0.5600 -0.9361 5886TIP3 H274233 8.386 1.205 10.645 0.5215 -0.1584 0.5173 5887TIP3 OH274234 1.799 9.267 1.695 0.1903 -0.1645 -0.9955 5887TIP3 H174235 1.873 9.231 1.744 -0.1593 0.2588 -0.1380 5887TIP3 H274236 1.839 9.306 1.617 0.8200 -0.3031 -0.7509 5888TIP3 OH274237 10.411 10.579 11.902 0.1150 0.5098 0.1484 5888TIP3 H174238 10.399 10.606 11.811 0.3084 0.7432 0.1896 5888TIP3 H274239 10.402 10.660 11.952 0.9948 0.5550 0.2467 5889TIP3 OH274240 0.189 0.985 10.622 -0.3156 0.3003 0.3007 5889TIP3 H174241 0.218 1.074 10.641 0.2927 -0.2201 2.0130 5889TIP3 H274242 0.094 0.993 10.611 -0.2453 1.1783 0.2394 5890TIP3 OH274243 2.512 9.490 12.118 -0.2792 -0.2687 -0.6173 5890TIP3 H174244 2.563 9.423 12.164 0.8438 0.6435 -0.4876 5890TIP3 H274245 2.495 9.557 12.184 -0.6016 0.0117 -0.9787 5891TIP3 OH274246 2.162 11.303 2.321 0.2714 0.1543 -0.1095 5891TIP3 H174247 2.151 11.285 2.227 -0.0655 -0.8462 0.1135 5891TIP3 H274248 2.087 11.357 2.344 -0.5538 -0.9639 -0.0774 5892TIP3 OH274249 3.681 1.483 9.940 0.3161 -0.0864 0.2812 5892TIP3 H174250 3.622 1.454 9.870 1.1165 -1.3987 0.1186 5892TIP3 H274251 3.627 1.478 10.019 0.1286 -1.0694 0.1084 5893TIP3 OH274252 8.944 11.698 8.445 0.2553 0.3288 0.1127 5893TIP3 H174253 8.933 11.650 8.362 0.4452 -3.0494 1.8404 5893TIP3 H274254 8.891 11.776 8.435 -0.2350 -0.2586 -2.9490 5894TIP3 OH274255 0.562 5.652 12.154 -0.0930 0.3192 0.3859 5894TIP3 H174256 0.600 5.611 12.077 -1.7647 0.9915 -0.8400 5894TIP3 H274257 0.531 5.579 12.207 0.9158 -0.1376 0.3758 5895TIP3 OH274258 7.623 6.707 0.141 -0.0207 0.1096 0.1891 5895TIP3 H174259 7.606 6.625 0.187 -0.7749 0.4923 0.6124 5895TIP3 H274260 7.536 6.737 0.112 0.1592 1.0639 0.5809 5896TIP3 OH274261 3.286 4.549 1.893 0.4912 -0.3212 0.1550 5896TIP3 H174262 3.203 4.523 1.934 -0.1406 -1.3438 -1.6390 5896TIP3 H274263 3.261 4.618 1.832 0.6985 -1.4773 -1.2927 5897TIP3 OH274264 4.729 8.949 2.401 0.0944 -0.2754 0.3469 5897TIP3 H174265 4.750 8.898 2.480 -0.5597 0.1652 0.8175 5897TIP3 H274266 4.768 8.899 2.329 2.2504 0.2243 1.1105 5898TIP3 OH274267 6.629 10.240 10.247 0.3453 -0.0060 0.0522 5898TIP3 H174268 6.692 10.303 10.210 0.8432 -0.0543 0.7768 5898TIP3 H274269 6.606 10.278 10.332 2.8977 -2.1374 1.8646 5899TIP3 OH274270 1.012 1.375 9.645 0.0127 0.2045 -0.5982 5899TIP3 H174271 1.070 1.308 9.680 0.1681 1.1947 1.1402 5899TIP3 H274272 1.071 1.443 9.612 -0.0303 1.5491 1.8213 5900TIP3 OH274273 1.809 4.066 10.542 -0.4246 -0.1969 -0.0538 5900TIP3 H174274 1.731 4.117 10.564 0.5824 0.9779 0.9212 5900TIP3 H274275 1.828 4.017 10.621 1.0336 1.1737 0.5046 5901TIP3 OH274276 2.251 8.657 10.036 -0.1690 0.1206 0.2095 5901TIP3 H174277 2.231 8.747 10.060 2.3133 0.6810 0.4235 5901TIP3 H274278 2.283 8.662 9.945 -1.1289 -0.7433 -0.2052 5902TIP3 OH274279 4.826 10.888 9.105 -0.6461 -0.3178 -0.2260 5902TIP3 H174280 4.760 10.875 9.037 -0.2186 0.8621 -0.9055 5902TIP3 H274281 4.875 10.965 9.076 0.9709 -1.1011 0.2998 5903TIP3 OH274282 1.127 9.569 12.579 -0.3223 -0.2444 -0.7796 5903TIP3 H174283 1.052 9.624 12.556 -0.5399 -0.6915 -1.1561 5903TIP3 H274284 1.091 9.503 12.639 -0.3036 -0.6485 -1.2039 5904TIP3 OH274285 2.626 8.984 13.000 -0.3889 0.2445 0.6993 5904TIP3 H174286 2.653 9.045 12.931 -2.4239 1.6767 1.0836 5904TIP3 H274287 2.541 8.950 12.971 -0.6484 -0.1633 1.8618 5905TIP3 OH274288 4.480 3.810 11.262 -0.3991 -0.4421 0.4572 5905TIP3 H174289 4.430 3.862 11.200 0.0015 0.1707 0.6409 5905TIP3 H274290 4.568 3.806 11.225 0.4598 1.8092 2.0134 5906TIP3 OH274291 3.103 10.910 11.043 0.2800 -0.1529 0.4454 5906TIP3 H174292 3.196 10.922 11.061 0.0965 1.1323 0.5696 5906TIP3 H274293 3.101 10.865 10.959 1.0270 -1.5967 1.1520 5907TIP3 OH274294 8.216 10.594 10.259 -0.5589 0.5562 0.7546 5907TIP3 H174295 8.278 10.568 10.327 1.2619 -0.4025 -1.1390 5907TIP3 H274296 8.130 10.576 10.297 0.3983 -0.5854 2.5434 5908TIP3 OH274297 10.897 6.846 9.846 -0.3414 0.5337 0.0959 5908TIP3 H174298 10.983 6.875 9.875 0.6152 -0.9497 -1.1750 5908TIP3 H274299 10.859 6.803 9.923 -0.1799 1.6069 0.7977 5909TIP3 OH274300 6.222 11.307 10.255 -0.3805 0.7845 0.1304 5909TIP3 H174301 6.128 11.291 10.257 -0.2667 -0.0027 -0.7080 5909TIP3 H274302 6.232 11.386 10.201 -0.4680 0.1080 -0.8961 5910TIP3 OH274303 4.163 2.372 11.881 0.8336 -0.3154 0.1659 5910TIP3 H174304 4.133 2.403 11.966 0.2273 1.3907 -0.6208 5910TIP3 H274305 4.258 2.366 11.890 0.8236 0.4058 0.7972 5911TIP3 OH274306 9.324 7.768 9.135 -0.3213 0.1308 -0.3636 5911TIP3 H174307 9.322 7.750 9.041 1.5917 0.6806 -0.5436 5911TIP3 H274308 9.411 7.742 9.163 -1.3170 -1.4065 1.5921 5912TIP3 OH274309 0.197 8.689 9.855 0.7994 -0.3927 -0.2658 5912TIP3 H174310 0.292 8.694 9.854 0.9757 -1.3999 2.4822 5912TIP3 H274311 0.177 8.606 9.811 1.1751 -0.0709 -1.0470 5913TIP3 OH274312 10.044 8.427 9.979 -0.2398 -0.1612 -0.8659 5913TIP3 H174313 10.046 8.331 9.979 -0.1173 -0.1598 -1.3079 5913TIP3 H274314 9.973 8.449 9.918 -0.3762 0.0293 -0.6418 5914TIP3 OH274315 5.493 0.781 0.615 0.2449 0.6624 -0.0542 5914TIP3 H174316 5.464 0.857 0.664 -3.3763 -0.7569 0.3144 5914TIP3 H274317 5.523 0.719 0.682 -0.1481 0.4876 -0.0374 5915TIP3 OH274318 3.184 4.167 2.427 -0.1630 0.4910 -0.0998 5915TIP3 H174319 3.259 4.225 2.411 -0.7598 0.9826 -1.1749 5915TIP3 H274320 3.139 4.162 2.343 0.3212 -2.2334 -0.2907 5916TIP3 OH274321 6.776 5.411 9.627 0.0675 -0.2434 -0.3067 5916TIP3 H174322 6.851 5.468 9.647 1.3794 -1.8749 -0.2887 5916TIP3 H274323 6.711 5.469 9.589 0.6396 1.5643 1.2903 5917TIP3 OH274324 6.372 9.256 11.178 -0.0430 -0.8063 0.4257 5917TIP3 H174325 6.467 9.268 11.175 -0.2471 0.9167 -1.1255 5917TIP3 H274326 6.355 9.214 11.262 2.0219 -0.5499 1.0137 5918TIP3 OH274327 4.391 4.487 12.975 0.4060 -0.2230 0.0655 5918TIP3 H174328 4.394 4.483 13.070 3.3064 -0.5065 0.0530 5918TIP3 H274329 4.365 4.577 12.955 0.4786 0.0403 1.1312 5919TIP3 OH274330 0.447 2.032 11.531 0.0387 -0.3082 0.7618 5919TIP3 H174331 0.462 1.939 11.518 0.8312 -0.0976 0.1406 5919TIP3 H274332 0.352 2.042 11.522 0.2355 -0.4379 -3.5440 5920TIP3 OH274333 6.325 5.625 10.152 -0.1043 0.3445 -0.1452 5920TIP3 H174334 6.327 5.566 10.076 0.4170 0.7285 -0.4298 5920TIP3 H274335 6.278 5.575 10.218 0.1152 -0.3048 -0.4644 5921TIP3 OH274336 5.759 10.787 10.967 -0.6474 0.2438 0.2268 5921TIP3 H174337 5.664 10.797 10.958 -0.5585 2.7672 1.4552 5921TIP3 H274338 5.775 10.790 11.061 0.6301 -0.7467 0.0656 5922TIP3 OH274339 6.956 7.123 9.098 -0.1037 -0.2717 -1.0961 5922TIP3 H174340 6.968 7.045 9.045 1.7517 -0.2915 -0.7093 5922TIP3 H274341 6.985 7.097 9.186 1.5231 1.0895 -1.1769 5923TIP3 OH274342 6.029 9.958 -0.011 0.5030 -0.4562 -0.2446 5923TIP3 H174343 5.953 9.980 0.043 0.7057 1.2076 -0.5851 5923TIP3 H274344 6.019 9.865 -0.030 -1.3187 -0.3219 -0.0949 5924TIP3 OH274345 10.409 7.997 2.779 0.2381 -0.4595 0.4539 5924TIP3 H174346 10.329 7.945 2.784 2.0395 -3.3687 1.9431 5924TIP3 H274347 10.440 7.985 2.689 0.3510 -1.5901 0.6296 5925TIP3 OH274348 8.801 0.579 5.319 -0.0890 0.6678 0.2541 5925TIP3 H174349 8.877 0.637 5.325 -0.2972 0.9140 0.5611 5925TIP3 H274350 8.728 0.638 5.302 -0.2655 0.4700 0.3230 5926TIP3 OH274351 1.600 8.323 11.791 0.3686 0.1839 -0.0581 5926TIP3 H174352 1.681 8.349 11.747 0.3113 0.1317 -0.1953 5926TIP3 H274353 1.610 8.230 11.808 -0.4839 -0.3048 -1.8983 5927TIP3 OH274354 5.295 11.335 1.499 0.1991 0.1836 -0.0873 5927TIP3 H174355 5.346 11.300 1.571 1.7353 1.8759 -0.2781 5927TIP3 H274356 5.241 11.262 1.469 1.7970 -1.4089 0.7635 5928TIP3 OH274357 9.757 0.590 2.349 0.0286 -0.5754 -0.0646 5928TIP3 H174358 9.717 0.646 2.415 0.1715 1.0758 -1.3026 5928TIP3 H274359 9.820 0.536 2.397 0.1973 0.6331 1.1111 5929TIP3 OH274360 6.447 8.525 0.254 0.1571 0.1613 0.3016 5929TIP3 H174361 6.464 8.448 0.308 0.1563 1.3640 2.0970 5929TIP3 H274362 6.370 8.501 0.202 -0.6215 -0.6234 1.7549 5930TIP3 OH274363 3.161 7.601 0.683 0.0622 -0.0325 -0.2329 5930TIP3 H174364 3.193 7.648 0.759 -2.1566 0.5999 0.3967 5930TIP3 H274365 3.166 7.665 0.611 -0.4336 0.3110 0.0287 5931TIP3 OH274366 11.160 6.630 9.031 -0.2191 0.4133 0.0432 5931TIP3 H174367 11.166 6.541 8.997 -0.8484 0.6113 -0.6248 5931TIP3 H274368 11.221 6.681 8.976 0.1448 0.3923 0.4284 5932TIP3 OH274369 9.791 0.722 10.077 0.2206 0.4025 0.1793 5932TIP3 H174370 9.782 0.757 10.165 0.7877 1.9996 -0.3710 5932TIP3 H274371 9.802 0.627 10.090 0.8525 0.6752 1.8371 5933TIP3 OH274372 6.087 10.133 11.941 0.0578 0.1573 -0.4401 5933TIP3 H174373 6.114 10.046 11.972 1.4855 0.5125 -0.6417 5933TIP3 H274374 6.125 10.139 11.853 -2.0742 0.0452 -1.4522 5934TIP3 OH274375 8.267 0.409 9.987 0.0416 0.4141 0.6999 5934TIP3 H174376 8.236 0.370 9.905 0.9905 -0.6408 0.8096 5934TIP3 H274377 8.244 0.344 10.053 0.3019 0.7335 1.1036 5935TIP3 OH274378 6.980 6.761 1.722 0.0054 0.1976 -0.3778 5935TIP3 H174379 6.930 6.840 1.697 0.4025 0.9979 1.2307 5935TIP3 H274380 6.943 6.736 1.807 -0.0864 -1.3549 -0.8593 5936TIP3 OH274381 7.618 3.576 1.317 -0.1242 0.3867 0.1963 5936TIP3 H174382 7.696 3.625 1.343 0.2890 0.0200 -0.3396 5936TIP3 H274383 7.551 3.601 1.381 0.4261 0.7143 0.6452 5937TIP3 OH274384 2.443 9.840 9.846 -0.1246 0.4139 -0.0315 5937TIP3 H174385 2.533 9.866 9.825 -0.3050 0.7411 -0.4319 5937TIP3 H274386 2.451 9.778 9.918 0.5004 -0.4932 -0.8715 5938TIP3 OH274387 10.279 11.772 2.027 -0.4208 -0.0199 -0.1986 5938TIP3 H174388 10.295 11.865 2.012 -2.9418 0.5649 0.3705 5938TIP3 H274389 10.262 11.736 1.940 -1.5815 0.5259 -0.2094 5939TIP3 OH274390 6.923 3.615 10.170 0.1418 -0.6662 -0.1775 5939TIP3 H174391 6.978 3.543 10.138 -0.0833 -0.6872 -0.5240 5939TIP3 H274392 6.941 3.619 10.264 1.1372 -0.3264 -0.3765 5940TIP3 OH274393 0.497 8.079 12.017 -0.4157 0.3010 0.0573 5940TIP3 H174394 0.418 8.069 12.071 -0.6881 -0.4277 -0.4704 5940TIP3 H274395 0.569 8.081 12.081 -0.8058 0.3711 0.5047 5941TIP3 OH274396 4.666 3.996 0.031 0.4906 -0.0483 0.1627 5941TIP3 H174397 4.689 3.966 0.118 -0.9467 -0.0333 0.5719 5941TIP3 H274398 4.625 4.081 0.045 1.5953 0.6463 -0.6807 5942TIP3 OH274399 10.425 4.076 9.121 -0.1362 0.5156 -0.5761 5942TIP3 H174400 10.381 4.006 9.074 0.8573 -1.2287 0.9577 5942TIP3 H274401 10.491 4.031 9.174 -0.8373 2.4020 2.0567 5943TIP3 OH274402 4.732 1.834 3.368 -0.1539 0.4526 0.1576 5943TIP3 H174403 4.678 1.791 3.301 1.4837 -1.4259 -0.0474 5943TIP3 H274404 4.784 1.763 3.405 3.2315 2.3267 -0.6075 5944TIP3 OH274405 2.902 2.968 4.426 0.2160 -0.1022 0.3465 5944TIP3 H174406 2.808 2.974 4.413 0.3196 0.1943 -0.3357 5944TIP3 H274407 2.913 2.914 4.504 -0.5111 -0.2839 0.3271 5945TIP3 OH274408 8.073 8.058 2.668 -0.5627 0.0356 -0.2057 5945TIP3 H174409 8.116 8.000 2.605 -0.6617 0.4968 -0.7119 5945TIP3 H274410 8.021 8.117 2.613 -0.8693 0.2652 0.3299 5946TIP3 OH274411 9.208 11.207 1.574 -0.1471 0.6725 -0.3916 5946TIP3 H174412 9.279 11.212 1.638 -0.4631 1.3599 -0.0744 5946TIP3 H274413 9.209 11.117 1.543 -0.2484 0.2143 0.8944 5947TIP3 OH274414 7.595 5.783 3.201 0.2927 -0.2304 -0.0021 5947TIP3 H174415 7.680 5.754 3.234 0.3650 -0.5764 -0.4947 5947TIP3 H274416 7.540 5.705 3.203 -0.2127 0.1305 0.9291 5948TIP3 OH274417 4.223 2.367 9.501 0.7352 -0.1987 -0.2726 5948TIP3 H174418 4.137 2.325 9.499 0.1706 0.8513 0.7113 5948TIP3 H274419 4.248 2.366 9.594 2.4503 -1.7386 -0.6927 5949TIP3 OH274420 0.389 7.677 11.467 -0.0913 0.3360 0.1079 5949TIP3 H174421 0.419 7.669 11.557 -0.3259 0.6554 0.2168 5949TIP3 H274422 0.297 7.705 11.474 -0.8732 -1.9692 -0.2032 5950TIP3 OH274423 11.569 9.950 9.891 -0.0653 0.7349 0.1631 5950TIP3 H174424 11.578 10.044 9.877 -2.5472 0.9380 -0.5265 5950TIP3 H274425 11.585 9.912 9.804 -0.2496 0.6221 0.1787 5951TIP3 OH274426 4.031 7.877 10.154 0.3209 0.0497 0.1734 5951TIP3 H174427 4.010 7.785 10.139 0.1519 -0.0156 0.7825 5951TIP3 H274428 4.120 7.876 10.190 0.1798 0.0885 0.5372 5952TIP3 OH274429 10.342 11.177 0.946 -0.2698 0.3157 0.3964 5952TIP3 H174430 10.438 11.179 0.946 -0.1844 -0.2492 2.6740 5952TIP3 H274431 10.319 11.169 1.039 -2.5001 -1.0113 -0.2011 5953TIP3 OH274432 1.802 3.206 9.906 0.2092 -0.1040 0.4603 5953TIP3 H174433 1.831 3.122 9.942 -1.5468 -1.4673 -1.1383 5953TIP3 H274434 1.713 3.190 9.876 0.1717 2.0721 -0.7963 5954TIP3 OH274435 7.364 5.669 4.088 0.2141 -0.7657 0.7677 5954TIP3 H174436 7.402 5.748 4.128 1.5965 -1.1144 0.1982 5954TIP3 H274437 7.371 5.684 3.994 -1.7927 -0.5316 0.6261 5955TIP3 OH274438 3.513 1.792 8.637 -0.0163 -0.5282 -0.1827 5955TIP3 H174439 3.583 1.734 8.667 -0.0822 -0.5960 -0.1613 5955TIP3 H274440 3.469 1.742 8.568 0.0271 -0.4408 -0.2743 5956TIP3 OH274441 0.872 1.483 4.015 -0.2741 0.5280 0.3140 5956TIP3 H174442 0.900 1.415 4.076 0.5291 0.3744 -0.2040 5956TIP3 H274443 0.901 1.452 3.929 1.7964 2.3423 0.2688 5957TIP3 OH274444 3.172 3.662 12.550 0.0114 -0.0903 -0.1235 5957TIP3 H174445 3.196 3.708 12.631 -0.0312 0.3350 -0.3507 5957TIP3 H274446 3.201 3.721 12.480 1.2885 -1.0644 -0.4397 5958TIP3 OH274447 6.842 9.860 3.164 -0.2922 0.1171 -0.1982 5958TIP3 H174448 6.833 9.953 3.181 -0.1826 -0.1465 1.4274 5958TIP3 H274449 6.911 9.855 3.097 -2.7531 1.3525 -3.0211 5959TIP3 OH274450 6.327 2.862 2.896 0.2064 -0.1637 0.3614 5959TIP3 H174451 6.282 2.942 2.871 1.6481 0.8824 0.9558 5959TIP3 H274452 6.414 2.870 2.858 0.2661 -1.6447 0.1014 5960TIP3 OH274453 10.332 10.016 12.313 0.5411 -0.1732 -0.0298 5960TIP3 H174454 10.325 10.099 12.266 -0.2137 -0.7800 -1.0362 5960TIP3 H274455 10.371 9.956 12.249 2.2745 -0.3007 1.0907 5961TIP3 OH274456 8.704 2.445 1.775 0.4720 0.2792 -0.2039 5961TIP3 H174457 8.635 2.396 1.730 -0.0797 1.7671 -1.0537 5961TIP3 H274458 8.667 2.532 1.789 1.2673 0.3693 1.6362 5962TIP3 OH274459 0.786 3.453 12.891 -0.0061 -0.4968 -0.3290 5962TIP3 H174460 0.880 3.438 12.901 -0.4361 -2.5992 1.2353 5962TIP3 H274461 0.749 3.426 12.975 -1.8545 2.2647 -0.1315 5963TIP3 OH274462 7.015 8.774 0.708 0.1604 -0.1644 0.0735 5963TIP3 H174463 6.945 8.829 0.744 -0.0086 -1.3657 1.7279 5963TIP3 H274464 7.078 8.766 0.780 1.8207 0.5511 -1.2511 5964TIP3 OH274465 11.568 4.036 2.853 0.5042 0.2175 0.0452 5964TIP3 H174466 11.628 4.098 2.896 -1.1511 1.2217 1.0180 5964TIP3 H274467 11.492 4.089 2.831 0.0486 -0.9812 -1.3773 5965TIP3 OH274468 2.810 0.072 2.322 -0.7529 0.3534 0.1214 5965TIP3 H174469 2.812 0.022 2.404 -0.5968 0.7852 0.3833 5965TIP3 H274470 2.717 0.093 2.309 -0.7648 0.3834 0.2499 5966TIP3 OH274471 2.323 3.192 9.194 -0.6419 0.0966 -0.7391 5966TIP3 H174472 2.291 3.114 9.239 0.0308 0.0564 -0.3177 5966TIP3 H274473 2.377 3.158 9.122 -0.4553 0.1708 -0.6344 5967TIP3 OH274474 7.369 8.782 10.585 -0.2801 -0.3810 0.0376 5967TIP3 H174475 7.291 8.735 10.558 -0.4657 -0.2030 0.2568 5967TIP3 H274476 7.342 8.831 10.663 0.0039 -0.1904 0.0202 5968TIP3 OH274477 7.455 1.819 9.546 0.1970 -0.7382 -0.8137 5968TIP3 H174478 7.442 1.791 9.456 -2.1847 0.7197 -1.0219 5968TIP3 H274479 7.385 1.883 9.561 0.2653 -1.2312 2.1923 5969TIP3 OH274480 11.127 9.740 9.447 0.6440 -0.0189 0.2132 5969TIP3 H174481 11.175 9.681 9.505 -1.9695 -0.3426 2.2588 5969TIP3 H274482 11.130 9.825 9.491 0.1117 0.1421 -0.0493 5970TIP3 OH274483 4.459 0.914 9.675 -0.0489 0.5192 -0.3266 5970TIP3 H174484 4.436 0.866 9.755 -0.0935 -0.0843 -0.6906 5970TIP3 H274485 4.380 0.909 9.621 -0.0330 0.9626 -0.3902 5971TIP3 OH274486 6.529 3.012 12.613 -0.1193 0.3235 0.1080 5971TIP3 H174487 6.503 3.091 12.565 1.0952 1.3554 1.0891 5971TIP3 H274488 6.623 3.021 12.626 0.4793 -2.3512 -1.6030 5972TIP3 OH274489 4.691 6.743 0.067 0.2038 -0.5146 0.5856 5972TIP3 H174490 4.659 6.791 -0.010 0.0025 -0.8601 0.4518 5972TIP3 H274491 4.649 6.786 0.141 1.9537 1.1419 0.7016 5973TIP3 OH274492 8.252 1.192 3.785 -0.0650 0.3873 -0.5611 5973TIP3 H174493 8.165 1.170 3.817 0.4751 -2.1296 -0.5676 5973TIP3 H274494 8.248 1.175 3.690 0.7166 -1.0640 -0.3767 5974TIP3 OH274495 0.145 9.637 1.022 -0.2255 -0.7075 -0.3831 5974TIP3 H174496 0.135 9.564 1.084 -0.0493 -1.6544 -1.4470 5974TIP3 H274497 0.101 9.608 0.942 2.6359 -1.0581 -1.9514 5975TIP3 OH274498 6.023 4.191 11.533 0.0836 -0.0475 -0.7757 5975TIP3 H174499 6.095 4.239 11.573 -1.6616 1.2092 1.0439 5975TIP3 H274500 5.944 4.228 11.573 -1.4868 -3.3748 -0.4389 5976TIP3 OH274501 0.555 0.959 2.703 0.1224 -0.7624 -0.4893 5976TIP3 H174502 0.504 0.917 2.633 -0.5637 -0.1380 -0.3778 5976TIP3 H274503 0.589 1.039 2.663 0.4902 -0.8615 -0.3752 5977TIP3 OH274504 1.684 9.035 1.551 -0.2124 0.3839 -0.3102 5977TIP3 H174505 1.721 9.099 1.611 -2.2775 0.5434 0.8820 5977TIP3 H274506 1.651 9.087 1.478 0.9823 0.3244 -0.9237 5978TIP3 OH274507 3.389 8.528 8.812 -0.3283 -0.4280 0.1555 5978TIP3 H174508 3.393 8.540 8.717 0.5789 -1.1164 0.0929 5978TIP3 H274509 3.459 8.466 8.831 -1.4007 -1.4029 1.1004 5979TIP3 OH274510 5.139 11.651 0.205 -0.3093 -0.6001 -0.2220 5979TIP3 H174511 5.061 11.671 0.154 -0.0488 0.2325 -0.2975 5979TIP3 H274512 5.158 11.732 0.253 1.5398 -0.1985 -1.5518 5980TIP3 OH274513 11.170 6.362 10.366 -0.3018 0.2243 -0.0040 5980TIP3 H174514 11.156 6.410 10.284 1.3555 1.7012 0.5279 5980TIP3 H274515 11.262 6.335 10.363 0.3633 1.9835 2.1784 5981TIP3 OH274516 5.300 11.687 2.268 0.3124 0.2465 -0.2214 5981TIP3 H174517 5.267 11.630 2.337 1.5615 -1.5515 -1.0330 5981TIP3 H274518 5.256 11.771 2.283 -2.4939 -1.2088 0.3221 5982TIP3 OH274519 3.348 0.046 10.271 0.3860 -0.3391 -0.1303 5982TIP3 H174520 3.432 0.028 10.228 -0.2616 -2.6587 -0.5032 5982TIP3 H274521 3.343 -0.018 10.342 0.0218 1.4271 1.5391 5983TIP3 OH274522 9.316 4.604 2.285 -0.2248 0.4770 0.9075 5983TIP3 H174523 9.272 4.610 2.200 0.2197 2.8510 0.7908 5983TIP3 H274524 9.260 4.652 2.345 -0.1302 -0.5047 1.8243 5984TIP3 OH274525 10.517 6.072 0.914 -0.3028 0.0690 -0.0828 5984TIP3 H174526 10.504 5.982 0.946 0.3090 0.0579 0.1412 5984TIP3 H274527 10.480 6.127 0.983 0.0481 0.0121 0.1511 5985TIP3 OH274528 1.996 3.467 3.774 0.3075 -0.4300 -0.2591 5985TIP3 H174529 2.009 3.554 3.812 -0.8638 -1.1770 2.0950 5985TIP3 H274530 2.063 3.413 3.814 0.3244 -0.8469 -0.8427 5986TIP3 OH274531 6.700 1.559 2.734 -0.0434 0.2171 -0.4746 5986TIP3 H174532 6.657 1.633 2.776 0.2383 0.0921 0.0556 5986TIP3 H274533 6.773 1.598 2.685 -0.4599 0.3782 -0.9729 5987TIP3 OH274534 10.931 0.156 0.248 0.1139 0.5069 0.0735 5987TIP3 H174535 10.989 0.224 0.213 0.4815 -0.8891 -2.2544 5987TIP3 H274536 10.909 0.102 0.172 0.0941 -2.1655 1.8500 5988TIP3 OH274537 1.253 9.763 0.144 -0.7117 -0.0071 0.4791 5988TIP3 H174538 1.197 9.687 0.160 -1.3938 0.3172 -0.3195 5988TIP3 H274539 1.340 9.725 0.131 -0.9457 -0.6099 0.6299 5989TIP3 OH274540 10.636 5.903 1.433 -0.2463 -0.1191 -0.3864 5989TIP3 H174541 10.607 5.890 1.343 -0.8015 -0.6440 -0.1409 5989TIP3 H274542 10.727 5.931 1.425 -1.5024 4.3751 -1.3020 5990TIP3 OH274543 11.379 1.528 12.768 0.3851 0.4997 0.2267 5990TIP3 H174544 11.321 1.455 12.791 -1.2308 1.3208 -1.0524 5990TIP3 H274545 11.363 1.592 12.837 -2.1743 1.7111 -1.3161 5991TIP3 OH274546 0.779 10.655 0.228 0.1136 -0.1348 0.1400 5991TIP3 H174547 0.797 10.723 0.293 -1.9326 1.7906 -1.2015 5991TIP3 H274548 0.864 10.613 0.215 1.1041 1.0481 2.2109 5992TIP3 OH274549 0.180 10.669 1.430 0.3739 -0.0250 0.2786 5992TIP3 H174550 0.159 10.629 1.514 -0.3436 1.4381 0.8267 5992TIP3 H274551 0.108 10.729 1.412 0.8286 0.1664 -1.0842 5993TIP3 OH274552 8.595 8.598 9.710 0.2743 -0.3260 -0.0924 5993TIP3 H174553 8.604 8.661 9.639 -0.3832 0.3657 0.4172 5993TIP3 H274554 8.515 8.550 9.689 1.8780 -2.5557 -1.6329 5994TIP3 OH274555 0.489 3.864 9.868 -0.4854 -0.3843 0.5049 5994TIP3 H174556 0.565 3.812 9.896 -0.0201 -0.4149 -0.7464 5994TIP3 H274557 0.517 3.955 9.878 0.2300 -0.3838 -1.1748 5995TIP3 OH274558 9.390 8.675 3.326 -0.1681 0.0618 -0.0172 5995TIP3 H174559 9.307 8.629 3.316 -0.1193 -0.1881 0.7007 5995TIP3 H274560 9.456 8.613 3.294 0.1547 -1.3570 3.0070 5996TIP3 OH274561 6.770 5.326 3.420 0.1302 0.1663 0.0550 5996TIP3 H174562 6.784 5.410 3.376 0.8312 0.2001 0.3276 5996TIP3 H274563 6.835 5.324 3.490 0.4541 -0.8078 -0.2540 5997TIP3 OH274564 0.301 8.561 4.197 0.5276 0.5667 0.2266 5997TIP3 H174565 0.332 8.475 4.166 -1.3630 0.2664 -0.9473 5997TIP3 H274566 0.272 8.606 4.118 -0.3819 1.5065 1.0772 5998TIP3 OH274567 10.457 0.062 12.979 -0.0270 0.1344 0.2560 5998TIP3 H174568 10.504 0.099 13.054 -1.0572 -0.4888 1.2268 5998TIP3 H274569 10.492 -0.027 12.971 2.3646 1.1372 -2.0040 5999TIP3 OH274570 11.714 11.474 8.195 0.6187 -0.8301 0.1205 5999TIP3 H174571 11.696 11.442 8.283 -1.0350 -0.6215 -0.1130 5999TIP3 H274572 11.677 11.562 8.193 -0.0435 -1.1046 -0.9857 6000TIP3 OH274573 0.533 11.347 3.200 0.3901 0.9682 -0.4661 6000TIP3 H174574 0.522 11.440 3.222 0.2054 0.8875 -0.2194 6000TIP3 H274575 0.444 11.316 3.182 0.4820 0.9062 -0.8179 6001TIP3 OH274576 3.153 10.351 8.850 -0.7252 -0.1461 0.6328 6001TIP3 H174577 3.169 10.332 8.757 -1.4466 1.7294 0.0859 6001TIP3 H274578 3.222 10.303 8.896 -0.3053 -1.0614 -0.8671 6002TIP3 OH274579 11.465 8.967 3.701 0.5149 0.3408 -0.1901 6002TIP3 H174580 11.522 9.015 3.641 0.7982 0.2170 -0.0194 6002TIP3 H274581 11.429 8.896 3.647 1.4067 -0.2613 -0.0009 6003TIP3 OH274582 7.831 1.831 10.371 0.1546 -0.1351 -0.1202 6003TIP3 H174583 7.766 1.848 10.438 0.3196 0.5502 -0.1332 6003TIP3 H274584 7.794 1.759 10.320 -0.5691 0.2201 -0.1044 6004TIP3 OH274585 3.637 8.847 0.616 0.2503 -0.1237 0.5526 6004TIP3 H174586 3.613 8.888 0.700 1.2357 -1.6172 1.6139 6004TIP3 H274587 3.575 8.884 0.553 -1.3445 0.1225 2.1739 6005TIP3 OH274588 0.915 7.330 0.552 -0.2017 -0.4806 0.1783 6005TIP3 H174589 0.885 7.248 0.512 2.0779 -1.5330 0.4656 6005TIP3 H274590 0.939 7.386 0.478 -1.8099 -0.0130 -0.0200 6006TIP3 OH274591 1.703 1.100 0.056 1.0510 -0.4609 -0.7127 6006TIP3 H174592 1.705 1.147 0.139 2.1702 -2.1163 0.2620 6006TIP3 H274593 1.661 1.160 -0.005 0.6699 1.0024 0.9200 6007TIP3 OH274594 2.572 7.991 8.920 -0.7486 -0.5903 0.0593 6007TIP3 H174595 2.585 8.038 9.002 0.8769 0.5140 -0.7651 6007TIP3 H274596 2.652 7.938 8.910 -2.2770 -3.1871 0.6809 6008TIP3 OH274597 6.304 -0.009 4.089 -0.1722 -0.3820 0.2140 6008TIP3 H174598 6.250 0.052 4.139 0.1300 0.2687 -0.2331 6008TIP3 H274599 6.388 -0.011 4.135 0.1736 0.3725 -0.3598 6009TIP3 OH274600 6.154 7.600 2.835 0.1421 0.6022 -0.0259 6009TIP3 H174601 6.069 7.581 2.796 0.2208 -0.3541 0.2483 6009TIP3 H274602 6.205 7.519 2.824 0.1003 0.1848 2.2269 6010TIP3 OH274603 7.688 6.125 9.553 -0.0313 0.0313 -0.4867 6010TIP3 H174604 7.745 6.171 9.615 0.0488 0.7245 -1.0642 6010TIP3 H274605 7.674 6.039 9.593 0.2879 0.3486 0.3322 6011TIP3 OH274606 11.191 1.914 0.967 -0.0996 -0.3862 0.2613 6011TIP3 H174607 11.207 1.963 1.048 -0.7188 -0.4623 0.4297 6011TIP3 H274608 11.154 1.979 0.907 -1.2955 -0.7228 0.6120 6012TIP3 OH274609 4.197 11.561 1.133 -0.2600 -0.0443 -0.1786 6012TIP3 H174610 4.244 11.634 1.090 -1.6064 -0.1854 -2.0137 6012TIP3 H274611 4.124 11.603 1.177 -0.8565 -0.2168 -0.9751 6013TIP3 OH274612 11.388 10.280 10.377 -0.0855 -0.7286 -0.1396 6013TIP3 H174613 11.452 10.337 10.418 -0.9597 -1.4616 2.4018 6013TIP3 H274614 11.423 10.192 10.389 -0.8516 -1.0341 -0.0711 6014TIP3 OH274615 0.717 8.172 11.852 0.0869 -0.4074 -0.3038 6014TIP3 H174616 0.654 8.133 11.912 -3.7930 2.0187 -2.3953 6014TIP3 H274617 0.735 8.102 11.789 0.4206 -1.4841 0.9450 6015TIP3 OH274618 9.259 3.712 11.746 0.2299 -0.2217 0.1386 6015TIP3 H174619 9.220 3.624 11.741 0.9703 -0.5399 -0.2750 6015TIP3 H274620 9.186 3.769 11.769 0.0647 -1.1878 2.2147 6016TIP3 OH274621 1.734 4.957 3.625 0.9708 0.3318 0.1502 6016TIP3 H174622 1.821 4.996 3.620 1.1944 -0.0209 1.1501 6016TIP3 H274623 1.746 4.866 3.600 0.9550 0.1930 0.6403 6017TIP3 OH274624 5.778 0.659 3.907 -0.1607 0.3641 -0.0850 6017TIP3 H174625 5.790 0.711 3.828 -0.9682 -0.6758 -0.9303 6017TIP3 H274626 5.691 0.685 3.940 -0.8730 -0.9044 -0.8998 6018TIP3 OH274627 10.623 8.517 1.900 -0.3925 -0.2487 -0.5148 6018TIP3 H174628 10.560 8.519 1.828 -0.9194 0.8995 -0.0556 6018TIP3 H274629 10.653 8.608 1.908 0.9921 -0.6957 -0.4221 6019TIP3 OH274630 10.196 3.209 11.996 0.7881 -0.2493 0.5537 6019TIP3 H174631 10.275 3.225 12.047 -0.6794 2.3966 2.1932 6019TIP3 H274632 10.142 3.152 12.052 -0.0874 1.2321 1.2817 6020TIP3 OH274633 11.493 4.117 12.276 -0.1214 0.3913 -0.3930 6020TIP3 H174634 11.530 4.073 12.200 -0.0359 -2.1133 0.9807 6020TIP3 H274635 11.398 4.118 12.260 -0.0750 0.1703 -0.6839 6021TIP3 OH274636 2.694 5.735 4.631 -0.0129 -0.2795 0.5949 6021TIP3 H174637 2.671 5.813 4.682 -0.2615 -0.2156 0.3836 6021TIP3 H274638 2.628 5.670 4.656 0.3290 -0.4990 0.9462 6022TIP3 OH274639 6.552 6.740 10.369 -0.1706 0.0488 -0.4316 6022TIP3 H174640 6.608 6.803 10.413 0.2017 -0.1189 -0.6522 6022TIP3 H274641 6.509 6.691 10.440 -0.0061 0.1532 -0.2600 6023TIP3 OH274642 8.393 1.874 11.783 -0.3458 0.2715 0.1203 6023TIP3 H174643 8.307 1.904 11.811 0.3419 1.3152 1.2053 6023TIP3 H274644 8.437 1.848 11.864 0.4272 -0.0985 -0.4020 6024TIP3 OH274645 2.037 8.945 5.193 0.2275 0.5608 0.8115 6024TIP3 H174646 2.042 8.952 5.097 2.4133 -1.3912 0.7032 6024TIP3 H274647 2.049 9.035 5.223 -2.0370 1.4722 -0.7129 6025TIP3 OH274648 10.439 4.772 8.684 0.5701 0.0530 -0.0754 6025TIP3 H174649 10.490 4.705 8.639 -0.1584 -1.1992 0.8912 6025TIP3 H274650 10.444 4.748 8.776 -0.3171 0.9057 0.2112 6026TIP3 OH274651 8.343 8.271 3.376 -0.5234 0.1748 -0.2333 6026TIP3 H174652 8.427 8.225 3.367 -1.8317 -2.1405 -1.3591 6026TIP3 H274653 8.354 8.350 3.324 0.6378 -0.5747 -1.1922 6027TIP3 OH274654 6.800 8.785 9.729 0.4719 0.2455 0.1017 6027TIP3 H174655 6.750 8.780 9.647 -1.2261 0.8446 1.0442 6027TIP3 H274656 6.889 8.806 9.702 -0.5028 2.7022 -1.5054 6028TIP3 OH274657 11.263 8.897 4.343 0.0708 0.1699 -0.0215 6028TIP3 H174658 11.297 8.985 4.361 0.1301 0.0124 0.6477 6028TIP3 H274659 11.205 8.879 4.417 1.1828 -0.9385 0.6229 6029TIP3 OH274660 4.906 7.461 0.812 0.0364 0.7448 0.3524 6029TIP3 H174661 4.975 7.512 0.770 -1.6981 0.7227 -2.8780 6029TIP3 H274662 4.852 7.525 0.858 0.6098 1.1408 0.4735 6030TIP3 OH274663 8.583 9.974 3.423 -0.6090 -0.3447 -0.4193 6030TIP3 H174664 8.660 10.021 3.389 0.3058 -0.0423 1.8726 6030TIP3 H274665 8.508 10.024 3.390 0.3149 1.9876 0.7789 6031TIP3 OH274666 1.456 7.894 2.971 -0.4461 0.0515 -0.3564 6031TIP3 H174667 1.518 7.878 2.900 0.2250 0.7210 0.0697 6031TIP3 H274668 1.388 7.948 2.932 -0.4595 -0.1883 -0.6714 6032TIP3 OH274669 8.454 7.763 3.650 0.1159 -0.3555 -0.3528 6032TIP3 H174670 8.392 7.711 3.600 -1.7139 0.1252 1.2713 6032TIP3 H274671 8.449 7.726 3.739 1.1868 0.5285 0.0921 6033TIP3 OH274672 7.702 1.863 2.832 0.2763 0.0592 0.7363 6033TIP3 H174673 7.794 1.872 2.856 0.0782 -0.6354 1.8567 6033TIP3 H274674 7.703 1.843 2.739 1.2922 -0.4426 0.8370 6034TIP3 OH274675 11.272 9.591 1.100 0.3936 0.1635 0.3834 6034TIP3 H174676 11.285 9.634 1.184 -0.8790 -0.9688 1.2015 6034TIP3 H274677 11.223 9.512 1.121 2.2199 -1.4822 -1.1036 6035TIP3 OH274678 4.521 5.480 3.706 0.5424 -0.2173 0.1084 6035TIP3 H174679 4.448 5.427 3.675 1.5843 -2.1175 0.7323 6035TIP3 H274680 4.549 5.530 3.629 -0.5538 -0.4939 -0.4846 6036TIP3 OH274681 1.648 10.260 9.140 -0.6038 -0.2969 -0.7714 6036TIP3 H174682 1.595 10.194 9.185 -0.0047 -0.9564 -1.0075 6036TIP3 H274683 1.739 10.234 9.159 -0.3575 0.1248 -1.3482 6037TIP3 OH274684 8.741 0.546 0.151 0.0914 0.0835 -0.5642 6037TIP3 H174685 8.786 0.527 0.233 -0.0873 1.1252 -0.2025 6037TIP3 H274686 8.793 0.503 0.083 0.6733 -0.1348 0.0188 6038TIP3 OH274687 7.220 5.128 12.086 0.6173 -0.3878 0.2090 6038TIP3 H174688 7.236 5.036 12.064 -1.2882 -0.8192 0.4478 6038TIP3 H274689 7.304 5.160 12.119 0.8481 -2.6095 1.9882 6039TIP3 OH274690 10.773 7.765 10.470 0.6258 -0.0333 -0.0733 6039TIP3 H174691 10.726 7.709 10.408 0.7307 -0.7479 0.4744 6039TIP3 H274692 10.852 7.791 10.424 -0.0298 0.7342 -0.8081 6040TIP3 OH274693 0.312 6.048 12.747 -0.0405 -0.5593 -0.4192 6040TIP3 H174694 0.233 5.997 12.728 -0.5093 -0.3389 0.8297 6040TIP3 H274695 0.358 5.997 12.813 -0.0483 0.1847 0.1677 6041TIP3 OH274696 7.285 11.060 1.054 -0.2983 0.5679 -0.0201 6041TIP3 H174697 7.246 11.099 0.975 0.8313 0.0200 -0.8587 6041TIP3 H274698 7.379 11.071 1.043 -0.1095 0.3158 1.1819 6042TIP3 OH274699 0.913 6.773 0.888 0.3707 -0.6657 -0.2133 6042TIP3 H174700 0.861 6.789 0.809 1.5095 -1.3427 -1.1225 6042TIP3 H274701 0.865 6.706 0.935 -0.5651 0.0773 -0.0805 6043TIP3 OH274702 7.762 1.641 3.278 0.5466 0.0322 0.3278 6043TIP3 H174703 7.719 1.725 3.291 -0.2980 -0.1073 -1.3287 6043TIP3 H274704 7.833 1.659 3.216 0.0458 -0.5506 -0.4328 6044TIP3 OH274705 2.989 0.375 11.591 -0.4125 -0.3575 -0.0562 6044TIP3 H174706 2.971 0.445 11.528 -2.0070 -1.5179 -0.9706 6044TIP3 H274707 2.903 0.354 11.627 0.2163 -1.0654 1.0461 6045TIP3 OH274708 2.809 2.360 0.852 0.3087 -1.1679 -0.6265 6045TIP3 H174709 2.894 2.324 0.880 1.6835 1.0066 -1.7645 6045TIP3 H274710 2.796 2.323 0.765 -0.5782 -2.4669 0.0186 6046TIP3 OH274711 11.252 0.420 12.716 0.9054 0.0618 0.3492 6046TIP3 H174712 11.255 0.516 12.722 0.4354 0.0735 0.4466 6046TIP3 H274713 11.270 0.390 12.805 -1.1131 0.1208 0.8308 6047TIP3 OH274714 11.348 3.617 12.599 0.4513 -0.1097 -0.4359 6047TIP3 H174715 11.395 3.646 12.677 0.9679 -1.0309 -0.3838 6047TIP3 H274716 11.333 3.696 12.548 0.1215 0.4991 0.5932 6048TIP3 OH274717 2.429 11.275 0.353 0.3398 -0.2207 -0.7172 6048TIP3 H174718 2.428 11.340 0.422 -1.2771 -0.6880 -0.2568 6048TIP3 H274719 2.344 11.231 0.359 0.9978 -1.7280 -1.6169 6049TIP3 OH274720 2.181 4.302 2.749 0.0465 -0.3473 -0.7061 6049TIP3 H174721 2.259 4.345 2.784 -0.9865 -0.6733 2.2908 6049TIP3 H274722 2.214 4.223 2.706 1.4933 0.6814 -1.5961 6050TIP3 OH274723 2.256 11.753 3.498 -0.4378 0.3749 0.2868 6050TIP3 H174724 2.340 11.715 3.524 0.5311 1.8246 -0.5828 6050TIP3 H274725 2.192 11.713 3.558 0.5182 -2.3205 -0.3538 6051TIP3 OH274726 9.202 0.805 11.352 -0.2293 -0.3977 -0.1393 6051TIP3 H174727 9.182 0.716 11.322 1.0083 -0.2618 -1.4811 6051TIP3 H274728 9.116 0.846 11.363 -0.8029 -1.1926 -1.3187 6052TIP3 OH274729 7.190 0.251 9.653 -0.0713 0.1593 0.0585 6052TIP3 H174730 7.124 0.244 9.584 0.1950 -1.7814 -0.0506 6052TIP3 H274731 7.273 0.233 9.608 0.4624 1.7012 0.3649 6053TIP3 OH274732 1.828 0.569 2.309 -0.1234 0.4783 0.1599 6053TIP3 H174733 1.890 0.603 2.373 -1.0148 -0.0533 1.3431 6053TIP3 H274734 1.767 0.516 2.360 0.3067 -1.6520 -1.3838 6054TIP3 OH274735 5.341 3.974 3.218 -0.1817 0.3221 0.2745 6054TIP3 H174736 5.410 4.034 3.248 -1.2666 1.3959 0.6986 6054TIP3 H274737 5.301 4.019 3.144 -0.5382 -0.2272 0.1261 6055TIP3 OH274738 10.898 2.516 2.166 -0.4661 0.6733 0.0476 6055TIP3 H174739 10.976 2.553 2.124 2.3326 -2.9281 1.5097 6055TIP3 H274740 10.889 2.566 2.247 -0.3025 1.7675 -0.5894 6056TIP3 OH274741 3.876 7.185 1.885 -0.3716 0.7006 -0.3047 6056TIP3 H174742 3.860 7.279 1.894 0.3886 0.8182 -0.1295 6056TIP3 H274743 3.970 7.175 1.897 -0.1623 0.1327 -2.0220 6057TIP3 OH274744 3.543 6.364 3.979 -0.3911 0.2833 0.2770 6057TIP3 H174745 3.529 6.269 3.987 0.9683 0.0332 -0.0510 6057TIP3 H274746 3.631 6.372 3.942 -0.3308 1.6885 0.6770 6058TIP3 OH274747 1.790 1.315 0.557 0.5826 -0.0837 0.4017 6058TIP3 H174748 1.755 1.264 0.629 2.0538 0.8488 1.8392 6058TIP3 H274749 1.736 1.291 0.482 -0.6677 -1.4565 1.6861 6059TIP3 OH274750 10.195 5.958 12.312 -0.3446 -0.1959 0.3081 6059TIP3 H174751 10.270 5.909 12.278 0.1150 1.2260 -0.8319 6059TIP3 H274752 10.140 5.891 12.353 1.9070 -1.1929 1.9498 6060TIP3 OH274753 1.359 1.893 12.366 -0.8030 -0.3029 0.4348 6060TIP3 H174754 1.298 1.831 12.327 -1.9728 1.9120 -1.4998 6060TIP3 H274755 1.430 1.900 12.302 -0.9798 0.7491 0.3344 6061TIP3 OH274756 6.980 11.081 9.491 0.2858 0.1836 0.2322 6061TIP3 H174757 7.060 11.121 9.456 1.1904 -0.6782 1.2294 6061TIP3 H274758 6.987 10.989 9.466 -0.9996 0.3084 -0.6873 6062TIP3 OH274759 4.828 10.526 0.345 -0.6091 -0.1199 -1.1451 6062TIP3 H174760 4.918 10.515 0.377 -0.3472 -0.5911 -2.0084 6062TIP3 H274761 4.780 10.559 0.421 0.3560 0.4337 -0.7488 6063TIP3 OH274762 7.005 8.722 9.230 0.3057 -0.0588 0.4214 6063TIP3 H174763 6.938 8.790 9.229 -0.5791 -0.9195 0.3144 6063TIP3 H274764 7.039 8.720 9.140 2.2787 2.0750 1.0093 6064TIP3 OH274765 8.460 10.775 3.108 -0.3152 0.5084 -0.4099 6064TIP3 H174766 8.545 10.732 3.098 -1.2803 -1.3445 -1.0605 6064TIP3 H274767 8.460 10.843 3.040 0.8319 0.8782 -0.0627 6065TIP3 OH274768 8.892 3.810 1.789 -0.0991 0.3264 0.3248 6065TIP3 H174769 8.935 3.879 1.839 3.1717 -0.3928 -1.2318 6065TIP3 H274770 8.904 3.731 1.842 -0.3529 0.2649 0.2949 6066TIP3 OH274771 8.855 0.011 3.426 -0.3166 -0.2263 -0.1346 6066TIP3 H174772 8.790 -0.010 3.493 -2.6946 1.6995 -1.6342 6066TIP3 H274773 8.803 0.026 3.347 1.7293 3.1358 -1.0579 6067TIP3 OH274774 1.180 6.484 10.450 0.1309 0.0624 0.2154 6067TIP3 H174775 1.106 6.474 10.390 -0.6853 -1.4305 1.4004 6067TIP3 H274776 1.185 6.578 10.466 -2.0604 0.1441 0.7409 6068TIP3 OH274777 0.335 0.283 3.808 -0.2507 0.1539 -0.1373 6068TIP3 H174778 0.421 0.323 3.797 -0.2418 -0.1841 -1.4193 6068TIP3 H274779 0.352 0.197 3.846 0.0899 -0.3674 -1.4165 6069TIP3 OH274780 8.388 11.470 10.563 -0.3238 0.2742 -0.1306 6069TIP3 H174781 8.364 11.483 10.654 -0.5996 0.3665 -0.2164 6069TIP3 H274782 8.460 11.407 10.566 -0.9118 -0.4008 0.0929 6070TIP3 OH274783 5.126 4.399 0.988 0.0348 0.7103 0.2006 6070TIP3 H174784 5.163 4.315 0.962 0.7243 1.1119 -0.1316 6070TIP3 H274785 5.133 4.400 1.083 1.0162 0.8431 0.1323 6071TIP3 OH274786 4.712 2.708 3.180 -0.0337 0.7396 -0.6636 6071TIP3 H174787 4.790 2.662 3.210 -0.9617 -0.0785 0.6057 6071TIP3 H274788 4.640 2.646 3.194 -1.1879 2.1615 0.0498 6072TIP3 OH274789 11.429 11.207 3.461 0.1700 -0.1594 -0.3054 6072TIP3 H174790 11.404 11.184 3.371 0.5195 0.5059 -0.5851 6072TIP3 H274791 11.357 11.260 3.493 0.3833 0.2270 -0.4606 6073TIP3 OH274792 8.699 1.228 8.451 0.4219 0.5210 -0.1245 6073TIP3 H174793 8.657 1.250 8.368 0.0355 -0.2018 -0.1253 6073TIP3 H274794 8.627 1.204 8.509 0.3373 3.8575 1.4034 6074TIP3 OH274795 9.572 2.305 12.499 0.2618 -0.7641 0.5742 6074TIP3 H174796 9.581 2.371 12.431 2.3460 -0.6919 0.8712 6074TIP3 H274797 9.554 2.224 12.452 3.1907 -1.0310 -0.2721 6075TIP3 OH274798 3.354 4.117 1.138 -0.5732 -0.0038 -0.5212 6075TIP3 H174799 3.433 4.067 1.155 -0.4413 0.7231 1.1491 6075TIP3 H274800 3.285 4.052 1.132 -0.0771 -0.5336 -0.5549 6076TIP3 OH274801 4.555 9.219 4.054 -0.0386 0.5267 1.2026 6076TIP3 H174802 4.536 9.309 4.027 -0.1375 0.8320 2.2309 6076TIP3 H274803 4.470 9.175 4.051 0.1449 0.2278 -0.1049 6077TIP3 OH274804 4.312 6.779 0.447 -0.1777 -0.5429 -0.3474 6077TIP3 H174805 4.339 6.753 0.535 -1.1883 -0.7675 -0.0897 6077TIP3 H274806 4.299 6.696 0.401 0.8970 -0.4243 -0.9004 6078TIP3 OH274807 4.263 8.509 0.447 0.2010 0.4173 0.1405 6078TIP3 H174808 4.204 8.484 0.376 0.2725 1.0099 -0.1305 6078TIP3 H274809 4.333 8.443 0.443 -0.2323 -0.0552 0.2129 6079TIP3 OH274810 2.132 8.200 2.612 -0.0258 -0.0524 -0.3105 6079TIP3 H174811 2.047 8.227 2.577 -0.6161 -0.2553 0.8949 6079TIP3 H274812 2.121 8.107 2.631 0.6230 -0.1860 -0.5696 6080TIP3 OH274813 6.066 10.293 1.533 0.0888 0.5480 -0.0162 6080TIP3 H174814 6.080 10.241 1.612 1.4217 -1.1216 -1.2956 6080TIP3 H274815 6.134 10.360 1.536 -1.8978 2.6501 1.8562 6081TIP3 OH274816 9.101 3.389 9.632 -0.4463 -0.0101 -0.0462 6081TIP3 H174817 9.018 3.358 9.595 0.2484 -1.0814 -0.7641 6081TIP3 H274818 9.115 3.332 9.708 -1.1393 1.2212 1.0420 6082TIP3 OH274819 0.702 2.405 8.202 0.3561 0.8168 0.7612 6082TIP3 H174820 0.662 2.406 8.289 -1.0278 0.8612 0.1622 6082TIP3 H274821 0.636 2.445 8.146 1.0974 0.4939 -0.3703 6083TIP3 OH274822 9.633 5.579 10.175 0.3258 -0.2627 -0.2645 6083TIP3 H174823 9.541 5.580 10.149 0.5298 -1.0927 -1.0590 6083TIP3 H274824 9.633 5.538 10.261 0.0899 -1.5873 -0.8785 6084TIP3 OH274825 9.285 3.347 1.635 0.2805 0.3363 -0.4028 6084TIP3 H174826 9.306 3.412 1.568 0.3972 -0.5877 -1.3042 6084TIP3 H274827 9.211 3.299 1.599 0.9448 -0.7990 -0.3222 6085TIP3 OH274828 2.396 2.302 4.212 0.4965 -0.3553 0.0919 6085TIP3 H174829 2.448 2.222 4.212 0.4457 -0.3885 0.2000 6085TIP3 H274830 2.376 2.318 4.120 0.1354 -0.7077 0.1097 6086TIP3 OH274831 4.577 11.854 9.718 -0.5474 -0.1622 -1.1770 6086TIP3 H174832 4.596 11.948 9.728 -1.1556 -0.0563 -0.9676 6086TIP3 H274833 4.520 11.833 9.793 -1.4888 -0.3950 -1.9365 6087TIP3 OH274834 8.765 10.735 10.111 -0.4284 0.7383 -0.1859 6087TIP3 H174835 8.720 10.710 10.192 -0.5441 0.9258 -0.1918 6087TIP3 H274836 8.822 10.661 10.091 -0.1762 0.8219 0.2293 6088TIP3 OH274837 7.381 1.912 4.203 -0.8696 -0.5507 -0.6869 6088TIP3 H174838 7.353 2.003 4.192 -1.5742 -0.7138 -0.3118 6088TIP3 H274839 7.340 1.866 4.130 -2.6012 -1.0004 0.5222 6089TIP3 OH274840 4.776 3.759 0.854 0.0054 0.3546 -0.4745 6089TIP3 H174841 4.717 3.719 0.790 -0.2716 0.2633 -0.1663 6089TIP3 H274842 4.811 3.685 0.904 0.2048 0.4262 -0.5087 6090TIP3 OH274843 10.614 5.759 4.399 0.0945 0.1660 0.2866 6090TIP3 H174844 10.668 5.836 4.382 1.1437 -0.4839 0.6033 6090TIP3 H274845 10.637 5.733 4.488 0.8607 -1.3698 -0.3245 6091TIP3 OH274846 11.274 1.721 1.296 0.1448 -0.4820 0.4241 6091TIP3 H174847 11.320 1.670 1.362 -1.1440 -1.7027 0.4312 6091TIP3 H274848 11.283 1.670 1.215 1.0023 0.5825 -0.1858 6092TIP3 OH274849 10.165 6.975 9.357 -0.1451 -0.3531 -0.1190 6092TIP3 H174850 10.092 6.915 9.368 -0.7992 0.5342 0.5026 6092TIP3 H274851 10.233 6.923 9.314 -1.5130 -0.9098 -1.7311 6093TIP3 OH274852 3.676 11.585 9.186 -0.2369 0.0599 0.4861 6093TIP3 H174853 3.738 11.657 9.198 1.0618 -0.9769 0.2461 6093TIP3 H274854 3.687 11.530 9.264 -0.6983 -0.2663 0.3296 6094TIP3 OH274855 5.853 11.201 12.656 0.2059 -0.0616 0.2653 6094TIP3 H174856 5.778 11.198 12.596 0.0380 -0.4563 0.4894 6094TIP3 H274857 5.912 11.266 12.619 -0.7903 1.1303 0.7153 6095TIP3 OH274858 5.979 0.061 0.032 0.2574 0.7232 -0.1233 6095TIP3 H174859 5.983 0.133 0.096 -0.9536 2.1868 -1.6230 6095TIP3 H274860 6.071 0.034 0.023 0.3696 -0.5451 3.2370 6096TIP3 OH274861 10.570 5.292 3.479 -0.1100 0.1176 0.5518 6096TIP3 H174862 10.526 5.212 3.510 0.7284 -0.6115 -0.0757 6096TIP3 H274863 10.604 5.333 3.558 2.5874 -2.0573 0.6675 6097TIP3 OH274864 0.041 8.577 8.867 -0.6757 -0.2659 0.1482 6097TIP3 H174865 0.063 8.518 8.795 0.0116 -1.6417 1.4476 6097TIP3 H274866 0.051 8.665 8.829 -2.6847 -0.9093 -2.1081 6098TIP3 OH274867 10.712 7.603 8.882 0.1065 0.3719 0.5712 6098TIP3 H174868 10.732 7.697 8.882 0.0140 0.4329 -1.2147 6098TIP3 H274869 10.717 7.578 8.789 0.8695 -1.5541 1.0931 6099TIP3 OH274870 5.452 6.520 12.456 0.9266 -0.0432 -0.2023 6099TIP3 H174871 5.542 6.554 12.452 -0.2768 3.5683 -0.7041 6099TIP3 H274872 5.422 6.544 12.544 0.4716 -1.3773 0.0236 6100TIP3 OH274873 7.438 6.449 10.945 0.2232 -0.1118 0.4948 6100TIP3 H174874 7.440 6.366 10.992 0.2732 0.0748 0.8208 6100TIP3 H274875 7.399 6.427 10.860 -0.0474 -0.4114 0.6934 6101TIP3 OH274876 0.089 3.198 0.294 -0.6411 -0.3298 -0.2033 6101TIP3 H174877 0.025 3.265 0.318 -2.0300 -0.8456 -2.2634 6101TIP3 H274878 0.134 3.234 0.217 -0.3278 -1.1181 -0.4014 6102TIP3 OH274879 9.483 2.222 9.184 0.1299 0.1051 -0.9086 6102TIP3 H174880 9.404 2.270 9.209 0.1601 -0.5495 0.4934 6102TIP3 H274881 9.543 2.233 9.257 2.2300 2.3588 -2.8085 6103TIP3 OH274882 7.462 2.564 3.414 0.9009 -0.8200 -0.0057 6103TIP3 H174883 7.531 2.621 3.379 -0.2265 1.7916 1.7486 6103TIP3 H274884 7.498 2.529 3.496 0.8273 -1.0118 -0.0527 6104TIP3 OH274885 3.945 10.651 11.028 -0.2886 0.0711 -0.0755 6104TIP3 H174886 3.884 10.607 11.088 0.9243 -0.9391 0.4680 6104TIP3 H274887 3.912 10.631 10.941 -0.9226 -0.1750 0.2168 6105TIP3 OH274888 7.028 11.147 0.471 0.3859 0.2923 0.1403 6105TIP3 H174889 7.076 11.101 0.540 0.4770 2.6146 1.7900 6105TIP3 H274890 6.995 11.226 0.515 -0.3435 1.4293 -2.2982 6106TIP3 OH274891 0.720 5.459 12.764 0.0400 0.0642 -0.2361 6106TIP3 H174892 0.662 5.430 12.694 -0.1327 -0.0226 -0.0578 6106TIP3 H274893 0.807 5.428 12.738 -0.0320 -0.0093 -0.3865 6107TIP3 OH274894 7.471 2.212 2.294 -0.4632 -0.4865 -0.5034 6107TIP3 H174895 7.514 2.178 2.215 1.2208 0.4632 -0.0554 6107TIP3 H274896 7.533 2.194 2.365 -0.5745 1.3288 0.1166 6108TIP3 OH274897 10.819 0.767 9.998 0.3312 0.6113 0.0109 6108TIP3 H174898 10.903 0.722 9.997 -0.3549 -0.7178 -0.6675 6108TIP3 H274899 10.799 0.783 9.906 -0.6162 -0.0310 0.0844 6109TIP3 OH274900 10.200 7.016 4.272 0.9487 -0.1892 0.3387 6109TIP3 H174901 10.287 6.977 4.259 0.3038 -1.2121 -1.1962 6109TIP3 H274902 10.162 7.017 4.184 -1.1894 -1.2157 1.2020 6110TIP3 OH274903 2.682 1.517 3.807 0.4142 0.0209 -0.2236 6110TIP3 H174904 2.709 1.604 3.837 0.8178 0.6341 -2.2271 6110TIP3 H274905 2.758 1.461 3.824 0.6731 0.3781 -0.2038 6111TIP3 OH274906 8.867 10.901 1.358 0.4767 0.2664 0.4358 6111TIP3 H174907 8.787 10.924 1.407 1.4237 0.4902 1.9445 6111TIP3 H274908 8.863 10.955 1.279 -0.7358 0.4633 0.6118 6112TIP3 OH274909 9.466 6.746 1.760 -0.5343 0.4482 0.5659 6112TIP3 H174910 9.373 6.746 1.783 -1.0000 -2.6464 -0.9287 6112TIP3 H274911 9.511 6.757 1.844 -2.2233 -0.1750 1.6008 6113TIP3 OH274912 8.415 8.313 12.349 0.3138 0.1622 -0.5881 6113TIP3 H174913 8.379 8.378 12.409 1.2789 3.0566 -2.9198 6113TIP3 H274914 8.496 8.284 12.391 -0.8649 -0.7431 1.1720 6114TIP3 OH274915 11.833 9.151 11.889 0.3325 -0.8765 0.3574 6114TIP3 H174916 11.912 9.100 11.908 -0.0147 -1.0349 1.4518 6114TIP3 H274917 11.807 9.122 11.802 1.4650 -0.8327 -0.0216 6115TIP3 OH274918 5.399 1.693 11.652 -0.1471 0.0099 0.5588 6115TIP3 H174919 5.462 1.634 11.611 -0.7078 -0.6319 0.5940 6115TIP3 H274920 5.389 1.765 11.589 -0.5679 -0.6764 -0.1903 6116TIP3 OH274921 10.706 1.301 4.613 0.1897 0.3635 0.2386 6116TIP3 H174922 10.781 1.271 4.562 0.5169 -2.1834 2.0275 6116TIP3 H274923 10.631 1.259 4.572 0.2732 -0.3944 0.8217 6117TIP3 OH274924 3.721 10.433 12.929 -0.4587 0.0813 0.3070 6117TIP3 H174925 3.760 10.364 12.982 1.9471 0.2276 -1.1096 6117TIP3 H274926 3.654 10.388 12.877 0.9936 -1.2390 -0.5284 6118TIP3 OH274927 9.757 10.162 10.048 -0.2275 -0.3528 0.0215 6118TIP3 H174928 9.690 10.231 10.046 -1.4543 -1.5244 -1.4249 6118TIP3 H274929 9.831 10.203 10.093 -1.7202 1.1519 1.2608 6119TIP3 OH274930 5.313 10.020 2.893 0.4411 -0.5144 -0.5597 6119TIP3 H174931 5.254 10.033 2.819 -0.0021 1.3023 0.0390 6119TIP3 H274932 5.291 9.934 2.927 -2.2962 0.2747 -0.0573 6120TIP3 OH274933 5.651 8.272 0.286 -0.0587 0.0325 0.2422 6120TIP3 H174934 5.743 8.252 0.306 -0.5265 -0.2753 2.2364 6120TIP3 H274935 5.649 8.368 0.279 -0.1094 0.3563 3.4369 6121TIP3 OH274936 7.233 11.122 4.129 0.1639 -0.1125 -0.0789 6121TIP3 H174937 7.213 11.197 4.184 -0.3416 0.7606 -1.3909 6121TIP3 H274938 7.160 11.118 4.067 0.1157 -1.7796 0.0385 6122TIP3 OH274939 8.847 8.244 10.587 0.0918 -0.2167 -0.1514 6122TIP3 H174940 8.928 8.235 10.637 -1.2010 -0.3191 2.0791 6122TIP3 H274941 8.810 8.155 10.586 -0.3137 -0.0484 -0.5800 6123TIP3 OH274942 9.076 6.476 2.320 0.1112 0.5112 -0.4168 6123TIP3 H174943 9.121 6.393 2.309 1.7688 0.8514 2.6776 6123TIP3 H274944 9.125 6.538 2.266 0.2147 -0.1006 -1.0249 6124TIP3 OH274945 4.056 0.076 1.360 0.2938 -0.1407 -0.7500 6124TIP3 H174946 4.020 -0.013 1.363 -1.1680 0.4253 -0.9875 6124TIP3 H274947 4.039 0.112 1.447 -0.5053 0.4224 -1.1288 6125TIP3 OH274948 2.188 11.483 8.915 -0.3899 -0.0162 0.1454 6125TIP3 H174949 2.112 11.540 8.931 0.2134 0.3137 2.1550 6125TIP3 H274950 2.151 11.397 8.898 -1.2400 0.3165 0.2627 6126TIP3 OH274951 3.191 8.748 4.913 -0.2556 -0.3438 0.8525 6126TIP3 H174952 3.113 8.768 4.862 -1.0293 -0.9674 1.7436 6126TIP3 H274953 3.179 8.657 4.940 1.8350 -1.1691 -0.7914 6127TIP3 OH274954 9.472 10.294 2.655 0.4761 -0.2350 -0.2317 6127TIP3 H174955 9.481 10.286 2.750 -0.7639 0.5938 -0.0165 6127TIP3 H274956 9.522 10.373 2.634 1.0209 -0.6027 -0.3147 6128TIP3 OH274957 7.091 8.925 1.036 0.1493 0.1037 -0.5225 6128TIP3 H174958 7.035 8.848 1.029 0.3786 0.0006 -1.2755 6128TIP3 H274959 7.047 8.991 0.982 -0.8515 1.0155 1.2724 6129TIP3 OH274960 10.143 10.688 10.744 0.0982 0.0435 0.3370 6129TIP3 H174961 10.132 10.771 10.698 0.5529 -0.0940 -0.0271 6129TIP3 H274962 10.213 10.643 10.696 -0.9603 -1.0698 -0.2295 6130TIP3 OH274963 1.028 8.220 10.027 -0.6081 0.2757 -0.3874 6130TIP3 H174964 0.967 8.147 10.038 0.6135 -0.4880 1.8119 6130TIP3 H274965 0.971 8.298 10.028 -1.6980 -0.4987 -0.0380 6131TIP3 OH274966 8.047 6.632 10.566 0.7943 -0.3744 -0.4780 6131TIP3 H174967 7.978 6.606 10.505 0.0221 -2.5011 1.1742 6131TIP3 H274968 8.128 6.610 10.521 0.2781 -0.9514 -1.1497 6132TIP3 OH274969 10.659 5.841 12.899 0.1920 -0.1253 0.3918 6132TIP3 H174970 10.719 5.769 12.879 0.0970 -0.5840 1.6522 6132TIP3 H274971 10.686 5.872 12.985 -0.1303 0.9861 0.1048 6133TIP3 OH274972 5.885 10.277 11.503 0.3588 0.1616 -0.5222 6133TIP3 H174973 5.916 10.367 11.490 0.4967 0.0526 -0.9713 6133TIP3 H274974 5.874 10.269 11.598 -0.5353 0.9359 -0.5513 6134TIP3 OH274975 11.159 3.029 1.416 0.5832 -0.3350 1.2599 6134TIP3 H174976 11.118 3.025 1.503 -1.8375 1.3103 0.3155 6134TIP3 H274977 11.184 2.939 1.397 -1.8898 -1.3452 2.3421 6135TIP3 OH274978 0.276 3.378 9.987 0.1488 0.7870 0.4000 6135TIP3 H174979 0.250 3.410 10.074 -0.6561 -0.9457 0.8383 6135TIP3 H274980 0.351 3.432 9.964 0.4457 1.2435 2.2179 6136TIP3 OH274981 7.826 10.900 8.626 -0.3818 0.0895 0.1771 6136TIP3 H174982 7.818 10.862 8.714 -0.4261 0.8512 0.5027 6136TIP3 H274983 7.885 10.839 8.580 -0.3579 -0.3154 0.7265 6137TIP3 OH274984 2.456 1.190 12.147 0.1165 0.0561 0.4382 6137TIP3 H174985 2.475 1.256 12.214 1.4468 -0.0226 0.1734 6137TIP3 H274986 2.539 1.144 12.135 -0.1706 -0.1309 -1.0429 6138TIP3 OH274987 9.282 7.955 0.260 -0.6199 0.2189 0.3467 6138TIP3 H174988 9.277 8.050 0.273 -2.8658 0.2369 -0.2578 6138TIP3 H274989 9.289 7.919 0.348 1.0354 0.9400 0.5453 6139TIP3 OH274990 5.885 0.182 1.805 -0.1080 -0.0233 0.2525 6139TIP3 H174991 5.875 0.274 1.781 0.3771 -0.0253 0.0261 6139TIP3 H274992 5.851 0.177 1.894 -1.4579 0.0867 -0.2425 6140TIP3 OH274993 5.067 9.863 10.316 0.4640 -0.5788 0.4915 6140TIP3 H174994 5.045 9.892 10.404 2.6926 1.3190 0.5287 6140TIP3 H274995 5.159 9.839 10.320 1.0434 0.9457 -1.5682 6141TIP3 OH274996 0.650 5.217 2.780 0.3171 -0.1709 -0.0673 6141TIP3 H174997 0.702 5.175 2.849 1.7390 -0.3041 -1.1827 6141TIP3 H274998 0.576 5.157 2.768 0.3982 -0.4905 0.8637 6142TIP3 OH274999 0.389 3.526 11.594 -0.0168 -0.2504 -0.5023 6142TIP3 H175000 0.445 3.509 11.670 -0.0173 0.6833 -0.2792 6142TIP3 H275001 0.353 3.441 11.571 -0.5368 -0.4556 0.9601 6143TIP3 OH275002 5.816 2.070 9.325 0.1543 0.7163 0.2488 6143TIP3 H175003 5.807 2.097 9.417 -0.2932 -0.1356 0.4642 6143TIP3 H275004 5.848 1.980 9.330 1.0239 0.9734 -0.4507 6144TIP3 OH275005 7.812 8.370 4.548 -0.0783 0.8597 0.5068 6144TIP3 H175006 7.744 8.372 4.616 1.6802 1.5305 2.3688 6144TIP3 H275007 7.850 8.457 4.550 0.2487 0.7815 -1.1547 6145TIP3 OH275008 11.734 5.886 3.291 -0.3348 0.0088 -0.5157 6145TIP3 H175009 11.803 5.939 3.330 -1.2385 0.1389 0.9763 6145TIP3 H275010 11.756 5.796 3.314 -0.3820 0.0015 -0.4990 6146TIP3 OH275011 9.669 1.441 11.984 -0.3322 -0.0739 -0.2004 6146TIP3 H175012 9.612 1.376 12.025 -1.0066 -0.6575 -1.9639 6146TIP3 H275013 9.636 1.525 12.016 -1.7527 -0.4412 -0.6016 6147TIP3 OH275014 3.697 9.666 8.154 0.7848 0.9836 -0.6872 6147TIP3 H175015 3.675 9.654 8.061 0.5317 2.1006 -0.7761 6147TIP3 H275016 3.791 9.645 8.159 0.4291 -0.8252 -0.8513 6148TIP3 OH275017 7.946 8.865 1.043 0.2356 0.0413 0.2758 6148TIP3 H175018 7.962 8.794 0.981 0.8810 0.9237 -0.6048 6148TIP3 H275019 7.895 8.825 1.113 -0.1678 -1.0826 -0.6272 6149TIP3 OH275020 1.458 11.024 11.053 0.1879 0.3755 0.5463 6149TIP3 H175021 1.389 11.054 11.113 0.7096 0.0286 1.3352 6149TIP3 H275022 1.418 11.030 10.966 -0.8302 0.2092 0.9874 6150TIP3 OH275023 3.291 0.177 9.965 0.2917 -0.6223 0.0286 6150TIP3 H175024 3.279 0.146 10.055 0.7335 -0.7818 0.0325 6150TIP3 H275025 3.230 0.125 9.913 0.5186 -0.9985 0.1387 6151TIP3 OH275026 10.842 2.268 9.012 -0.3660 -0.4535 -0.1056 6151TIP3 H175027 10.869 2.249 8.922 -0.7034 -0.6288 -0.1691 6151TIP3 H275028 10.874 2.357 9.028 -0.8289 -0.1945 -0.6003 6152TIP3 OH275029 4.647 2.101 3.372 0.5991 -0.0766 -0.4090 6152TIP3 H175030 4.691 2.016 3.376 0.4797 -0.1069 1.9360 6152TIP3 H275031 4.555 2.081 3.392 0.1646 0.4124 -1.7787 6153TIP3 OH275032 1.162 0.946 10.875 0.1980 -0.6924 0.0221 6153TIP3 H175033 1.193 0.863 10.911 1.4874 0.6296 2.1648 6153TIP3 H275034 1.214 0.960 10.796 1.0118 -1.2270 0.4616 6154TIP3 OH275035 7.389 11.520 2.583 -0.2724 0.3824 0.0220 6154TIP3 H175036 7.339 11.535 2.503 -0.5016 0.2007 0.1301 6154TIP3 H275037 7.325 11.486 2.645 -0.3156 1.5118 0.6066 6155TIP3 OH275038 1.767 5.330 8.363 0.5890 0.1115 -0.0560 6155TIP3 H175039 1.838 5.386 8.394 0.2375 0.0502 0.8938 6155TIP3 H275040 1.696 5.343 8.427 0.4685 -1.3438 0.1549 6156TIP3 OH275041 5.840 5.212 10.173 0.2304 0.1283 0.0982 6156TIP3 H175042 5.861 5.144 10.108 -0.4248 -0.6222 0.6648 6156TIP3 H275043 5.906 5.200 10.241 -0.4318 -0.5359 0.6305 6157TIP3 OH275044 8.972 9.152 11.931 0.6991 0.4772 -0.6739 6157TIP3 H175045 8.902 9.168 11.867 -0.0287 -0.3004 -0.0897 6157TIP3 H275046 8.989 9.058 11.926 0.5332 0.3806 0.3701 6158TIP3 OH275047 1.034 9.243 1.999 -0.1044 -0.2360 -0.3859 6158TIP3 H175048 1.000 9.298 1.927 0.0912 0.2918 -0.0808 6158TIP3 H275049 0.961 9.185 2.021 -0.8960 1.0008 0.3743 6159TIP3 OH275050 9.424 5.718 4.042 0.0184 0.0453 -0.0141 6159TIP3 H175051 9.401 5.807 4.015 -0.1957 0.1992 0.6762 6159TIP3 H275052 9.373 5.702 4.121 1.3930 -0.0257 0.8997 6160TIP3 OH275053 4.629 4.529 8.972 -0.3131 0.1322 0.1843 6160TIP3 H175054 4.582 4.569 9.044 -0.2282 -0.0888 0.3640 6160TIP3 H275055 4.687 4.597 8.939 -1.4221 0.7040 -0.6378 6161TIP3 OH275056 6.401 3.099 1.574 0.3136 0.1226 0.0632 6161TIP3 H175057 6.458 3.022 1.583 -1.3178 -1.1268 0.0775 6161TIP3 H275058 6.340 3.093 1.648 0.8759 2.1163 0.7712 6162TIP3 OH275059 8.369 2.139 10.374 0.4855 0.4897 -0.6467 6162TIP3 H175060 8.353 2.045 10.364 0.9487 0.0374 2.0707 6162TIP3 H275061 8.284 2.176 10.399 0.5262 0.6094 -0.6823 6163TIP3 OH275062 0.533 9.352 4.037 -0.0595 -0.0232 -0.5851 6163TIP3 H175063 0.494 9.293 4.102 0.2175 0.6404 0.2061 6163TIP3 H275064 0.469 9.422 4.026 -0.5161 -0.5994 -1.7433 6164TIP3 OH275065 9.226 6.119 2.893 -0.3386 0.1767 -0.1919 6164TIP3 H175066 9.136 6.112 2.862 -0.5134 1.0978 0.0810 6164TIP3 H275067 9.274 6.157 2.820 -0.6075 1.6674 0.3654 6165TIP3 OH275068 5.593 4.570 0.283 -0.2731 -0.6032 0.4569 6165TIP3 H175069 5.668 4.629 0.280 -0.0113 -0.7009 2.9233 6165TIP3 H275070 5.572 4.552 0.191 2.3673 -0.1522 -0.3058 6166TIP3 OH275071 1.364 7.440 0.602 0.0519 -0.1034 -0.0344 6166TIP3 H175072 1.393 7.512 0.657 0.2115 0.3808 -0.7405 6166TIP3 H275073 1.277 7.418 0.635 1.4783 -2.1953 2.7175 6167TIP3 OH275074 0.163 9.607 1.760 0.2451 -0.3399 0.5472 6167TIP3 H175075 0.156 9.683 1.703 0.9721 -0.9344 -0.3563 6167TIP3 H275076 0.213 9.543 1.710 -1.3955 -1.9021 0.7892 6168TIP3 OH275077 0.308 11.244 11.428 0.5982 0.0824 -0.3293 6168TIP3 H175078 0.391 11.282 11.457 -0.2867 1.4810 0.4931 6168TIP3 H275079 0.280 11.300 11.355 -0.1109 0.2766 0.0767 6169TIP3 OH275080 8.587 8.614 1.344 0.0598 0.1881 0.7789 6169TIP3 H175081 8.545 8.638 1.262 0.9465 -0.2244 0.1799 6169TIP3 H275082 8.668 8.665 1.345 -0.6954 1.4376 2.2000 6170TIP3 OH275083 3.511 10.300 4.767 0.1780 0.0153 -0.3424 6170TIP3 H175084 3.606 10.312 4.780 0.7549 -2.2850 -1.9012 6170TIP3 H275085 3.486 10.235 4.832 -0.6043 1.3274 0.7275 6171TIP3 OH275086 6.121 0.601 11.600 -0.7947 -0.1009 -0.6112 6171TIP3 H175087 6.166 0.529 11.644 -2.2315 -0.2390 0.7018 6171TIP3 H275088 6.124 0.578 11.507 0.0127 -1.1154 -0.3504 6172TIP3 OH275089 2.257 4.930 0.441 -0.0209 0.0485 0.4262 6172TIP3 H175090 2.304 5.011 0.456 -1.4331 0.8039 0.9261 6172TIP3 H275091 2.276 4.907 0.350 2.3691 -0.4220 0.9790 6173TIP3 OH275092 6.078 1.887 1.014 0.0290 0.0311 -0.7242 6173TIP3 H175093 6.044 1.942 0.943 2.0833 1.0045 -1.0280 6173TIP3 H275094 6.061 1.937 1.094 1.0372 0.6934 -0.9106 6174TIP3 OH275095 3.782 10.621 8.989 0.6264 -0.1197 -0.1702 6174TIP3 H175096 3.865 10.588 9.023 1.5279 -0.1673 -2.3270 6174TIP3 H275097 3.716 10.564 9.030 1.5364 0.3147 2.0622 6175TIP3 OH275098 1.938 5.727 0.983 -0.0049 -0.1058 -0.4617 6175TIP3 H175099 1.949 5.640 1.023 0.7821 1.0129 1.9341 6175TIP3 H275100 2.027 5.757 0.968 -0.2064 0.9863 0.4167 6176TIP3 OH275101 11.299 4.200 4.364 0.3921 0.7460 0.6984 6176TIP3 H175102 11.306 4.235 4.453 1.3627 1.7116 0.2775 6176TIP3 H275103 11.374 4.141 4.355 1.5476 2.2460 -0.1111 6177TIP3 OH275104 11.863 10.453 10.798 0.2095 -0.3036 -0.0503 6177TIP3 H175105 11.873 10.520 10.731 -2.8242 0.6238 0.3043 6177TIP3 H275106 11.856 10.501 10.880 -1.5269 -1.0207 0.2702 6178TIP3 OH275107 5.907 8.190 12.393 -0.2107 0.1063 -0.0570 6178TIP3 H175108 6.002 8.180 12.387 -0.3422 -0.6578 -1.1688 6178TIP3 H275109 5.881 8.127 12.460 0.0535 0.2509 0.1840 6179TIP3 OH275110 6.598 3.667 3.967 -0.0704 -0.1324 0.0065 6179TIP3 H175111 6.542 3.591 3.985 -2.1554 1.5962 1.3701 6179TIP3 H275112 6.560 3.707 3.889 0.5104 -0.0481 -0.2346 6180TIP3 OH275113 11.358 9.123 4.538 0.1127 0.4783 -0.2253 6180TIP3 H175114 11.332 9.208 4.504 -1.0003 0.3844 0.3372 6180TIP3 H275115 11.289 9.100 4.600 1.3722 0.0226 1.0565 6181TIP3 OH275116 7.625 1.577 12.379 0.2068 0.1848 0.3550 6181TIP3 H175117 7.632 1.511 12.311 -3.5031 1.5537 -1.6291 6181TIP3 H275118 7.712 1.579 12.420 1.6344 -2.9908 -2.1140 6182TIP3 OH275119 5.229 9.693 3.532 -0.3153 -0.8174 0.2973 6182TIP3 H175120 5.299 9.643 3.575 0.5478 -0.4417 -0.6317 6182TIP3 H275121 5.242 9.678 3.439 1.2226 2.6332 -0.2005 6183TIP3 OH275122 1.502 1.852 9.152 -0.0396 -0.6491 -0.5485 6183TIP3 H175123 1.461 1.918 9.207 -0.4148 -0.6411 -0.8344 6183TIP3 H275124 1.482 1.768 9.194 0.4824 -0.5804 -0.1564 6184TIP3 OH275125 4.533 3.483 11.308 -0.3206 0.5053 0.0293 6184TIP3 H175126 4.534 3.529 11.392 0.7522 -1.8948 1.4153 6184TIP3 H275127 4.446 3.499 11.273 -1.1438 0.7599 2.0709 6185TIP3 OH275128 7.611 6.662 10.860 -0.1446 0.5314 0.1886 6185TIP3 H175129 7.592 6.574 10.891 -2.2733 0.4300 -1.1730 6185TIP3 H275130 7.697 6.655 10.818 -0.1808 -0.8351 0.2941 6186TIP3 OH275131 6.492 10.601 2.537 -0.0483 -0.0569 -0.0756 6186TIP3 H175132 6.519 10.660 2.607 1.2278 -0.4357 -0.2238 6186TIP3 H275133 6.534 10.518 2.558 -1.9926 -1.0114 0.2457 6187TIP3 OH275134 7.661 8.392 2.292 0.1175 -0.0939 0.2287 6187TIP3 H175135 7.693 8.357 2.209 0.9116 1.7327 -0.2919 6187TIP3 H275136 7.567 8.376 2.290 -0.0150 0.7438 -1.4745 6188TIP3 OH275137 6.263 10.824 2.561 -0.5232 0.3456 -0.5749 6188TIP3 H175138 6.292 10.784 2.478 0.2183 -0.4391 0.0427 6188TIP3 H275139 6.338 10.876 2.589 -0.9082 0.9048 -0.5673 6189TIP3 OH275140 7.782 7.625 10.013 0.1176 0.6541 0.2247 6189TIP3 H175141 7.720 7.649 10.083 0.0854 0.4755 0.2587 6189TIP3 H275142 7.800 7.707 9.968 1.5732 1.1448 1.5955 6190TIP3 OH275143 6.202 8.227 12.299 -0.5604 0.4061 -0.4957 6190TIP3 H175144 6.280 8.262 12.255 -0.7742 1.5065 -0.0266 6190TIP3 H275145 6.230 8.142 12.333 0.3302 0.6408 -0.6244 6191TIP3 OH275146 5.577 3.310 12.668 0.1952 -0.1783 0.5593 6191TIP3 H175147 5.528 3.229 12.661 -0.9927 0.4108 1.6384 6191TIP3 H275148 5.664 3.284 12.698 -0.2115 -1.0519 1.0074 6192TIP3 OH275149 6.695 0.349 9.780 -0.4610 0.7371 0.7601 6192TIP3 H175150 6.784 0.342 9.815 -0.0872 0.9151 -0.1327 6192TIP3 H275151 6.649 0.272 9.814 0.5186 -0.2834 -0.1342 6193TIP3 OH275152 6.433 0.974 10.170 0.4045 0.1261 0.0154 6193TIP3 H175153 6.438 0.992 10.076 -0.0770 2.0652 0.3304 6193TIP3 H275154 6.524 0.968 10.198 0.5562 -0.8742 -0.6149 6194TIP3 OH275155 7.764 6.090 1.569 -0.2200 -0.6013 0.1983 6194TIP3 H175156 7.772 6.117 1.661 -0.7250 -1.2112 0.4244 6194TIP3 H275157 7.670 6.095 1.551 -0.1977 -1.1714 -0.0735 6195TIP3 OH275158 7.392 2.383 12.175 0.0020 0.3306 -0.6413 6195TIP3 H175159 7.461 2.325 12.210 -0.9933 0.0079 0.9112 6195TIP3 H275160 7.367 2.438 12.249 -2.5478 -0.6951 -0.6077 6196TIP3 OH275161 3.308 10.788 3.851 0.5840 -0.0562 0.0053 6196TIP3 H175162 3.320 10.715 3.791 -0.4703 -0.4665 0.2666 6196TIP3 H275163 3.323 10.751 3.938 2.0055 0.5137 0.0203 6197TIP3 OH275164 7.963 1.116 11.326 0.3044 -0.5989 0.3780 6197TIP3 H175165 8.057 1.100 11.321 1.0336 2.6433 1.2431 6197TIP3 H275166 7.953 1.182 11.394 -2.6305 -0.8559 0.3339 6198TIP3 OH275167 9.752 7.088 0.271 0.6641 0.4510 0.4564 6198TIP3 H175168 9.810 7.123 0.339 0.5919 0.1030 0.6994 6198TIP3 H275169 9.664 7.111 0.301 0.4984 -1.2307 1.4067 6199TIP3 OH275170 5.358 1.959 11.580 0.4653 0.1361 0.4949 6199TIP3 H175171 5.293 2.013 11.623 -0.9824 0.0276 -1.4260 6199TIP3 H275172 5.339 1.968 11.487 2.2343 -1.1310 -0.0449 6200TIP3 OH275173 10.032 10.871 0.164 0.2100 -0.3714 -0.2448 6200TIP3 H175174 10.035 10.965 0.181 0.1056 -0.5298 0.6815 6200TIP3 H275175 10.038 10.864 0.068 3.8518 0.4239 -0.2152 6201TIP3 OH275176 4.595 0.027 11.355 -0.0807 -0.4621 0.5700 6201TIP3 H175177 4.524 0.090 11.344 -0.0392 -0.8244 -2.8349 6201TIP3 H275178 4.675 0.080 11.353 -0.0997 -0.1314 3.6998 6202TIP3 OH275179 11.020 0.955 2.859 -0.1930 0.1216 -0.4348 6202TIP3 H175180 11.006 0.970 2.953 -3.2434 -1.2652 -0.5458 6202TIP3 H275181 11.089 0.889 2.855 0.4930 0.7218 0.7516 6203TIP3 OH275182 9.734 3.795 9.314 0.0626 0.1533 -0.3358 6203TIP3 H175183 9.752 3.792 9.221 1.7987 -0.6373 -0.0127 6203TIP3 H275184 9.663 3.732 9.327 -0.3021 0.3932 -1.1280 6204TIP3 OH275185 8.891 1.339 0.244 0.4661 -0.2899 0.5966 6204TIP3 H175186 8.821 1.381 0.294 -0.2562 -2.1527 1.2636 6204TIP3 H275187 8.905 1.396 0.169 0.0811 1.4816 1.8033 6205TIP3 OH275188 4.562 7.812 11.309 -0.1019 -0.0382 0.0350 6205TIP3 H175189 4.491 7.811 11.246 -0.1699 -0.2681 0.1133 6205TIP3 H275190 4.570 7.904 11.335 -0.4825 -0.0357 0.1509 6206TIP3 OH275191 2.063 10.473 3.807 0.5572 0.5050 0.0461 6206TIP3 H175192 2.042 10.525 3.885 -0.3788 1.0267 -0.5234 6206TIP3 H275193 1.981 10.472 3.758 0.6957 -1.1279 -0.1902 6207TIP3 OH275194 6.441 7.538 1.613 0.6879 0.0401 -0.0137 6207TIP3 H175195 6.516 7.569 1.562 1.0905 0.7937 1.0020 6207TIP3 H275196 6.480 7.500 1.692 0.0465 -0.5934 0.0055 6208TIP3 OH275197 2.413 11.525 9.061 -0.0120 0.5462 -0.1125 6208TIP3 H175198 2.379 11.501 8.975 -2.0155 0.1504 0.7147 6208TIP3 H275199 2.494 11.475 9.070 -0.3918 -0.3412 -1.3096 6209TIP3 OH275200 6.395 10.661 11.687 -0.2547 -0.1536 -0.1456 6209TIP3 H175201 6.326 10.684 11.624 0.2700 1.0227 -0.3158 6209TIP3 H275202 6.477 10.676 11.640 0.1376 -1.9377 -0.0808 6210TIP3 OH275203 8.614 2.032 10.280 -0.4782 0.3795 -0.2777 6210TIP3 H175204 8.543 2.075 10.328 0.1991 -0.7023 1.8568 6210TIP3 H275205 8.692 2.080 10.306 -0.0519 -0.4665 0.0543 6211TIP3 OH275206 2.410 3.119 11.559 -0.2275 0.5402 -0.0269 6211TIP3 H175207 2.431 3.210 11.540 -1.8105 0.7236 -1.1256 6211TIP3 H275208 2.423 3.110 11.654 1.8317 1.3407 -0.1812 6212TIP3 OH275209 9.684 9.983 0.054 -0.5841 0.0400 0.7576 6212TIP3 H175210 9.746 10.044 0.015 -0.0160 0.4388 2.2075 6212TIP3 H275211 9.618 9.968 -0.014 0.1899 0.9256 -0.2119 6213TIP3 OH275212 9.352 7.290 11.618 -0.5604 -0.3218 -0.8995 6213TIP3 H175213 9.268 7.298 11.572 -1.5676 2.1844 1.1186 6213TIP3 H275214 9.385 7.380 11.623 0.0501 -0.6303 2.1765 6214TIP3 OH275215 4.748 0.788 10.849 0.1796 0.2384 -0.3897 6214TIP3 H175216 4.786 0.706 10.881 -0.7073 -0.3301 -0.7830 6214TIP3 H275217 4.668 0.799 10.900 -1.4499 -0.8613 -2.5508 6215TIP3 OH275218 7.650 10.603 3.195 -0.0995 0.8460 -0.8260 6215TIP3 H175219 7.649 10.550 3.275 0.0356 -0.4936 -1.6923 6215TIP3 H275220 7.587 10.561 3.137 -0.0135 1.6607 -1.5291 6216TIP3 OH275221 4.116 11.839 1.744 0.6292 0.0885 -0.0896 6216TIP3 H175222 4.066 11.902 1.796 3.2608 0.7760 1.8068 6216TIP3 H275223 4.159 11.892 1.677 1.2326 -0.0056 0.2208 6217TIP3 OH275224 10.401 9.283 1.968 -0.6349 0.1087 -0.3683 6217TIP3 H175225 10.485 9.271 1.923 -0.3799 -1.2525 0.3922 6217TIP3 H275226 10.422 9.337 2.044 0.0193 -1.8023 0.9050 6218TIP3 OH275227 3.117 11.735 12.060 -0.0358 0.1858 -0.0276 6218TIP3 H175228 3.206 11.702 12.070 0.6674 1.6091 -1.2216 6218TIP3 H275229 3.105 11.744 11.965 -1.0396 1.0521 0.1625 6219TIP3 OH275230 7.392 1.334 10.742 0.1983 0.1555 0.3906 6219TIP3 H175231 7.344 1.404 10.699 0.0469 0.2705 0.7360 6219TIP3 H275232 7.452 1.301 10.676 0.6631 0.9826 0.3877 6220TIP3 OH275233 2.477 2.516 12.525 -0.0876 -0.4741 -0.0644 6220TIP3 H175234 2.541 2.464 12.575 -0.4228 0.1714 1.0779 6220TIP3 H275235 2.412 2.542 12.590 -0.5163 0.4416 -0.8443 6221TIP3 OH275236 11.561 4.462 11.764 -0.8319 0.1411 0.4662 6221TIP3 H175237 11.639 4.454 11.819 0.9656 -1.0358 -1.9909 6221TIP3 H275238 11.507 4.387 11.788 0.0184 -0.4657 0.5552 6222TIP3 OH275239 7.196 4.580 9.965 0.1729 0.0336 -0.0849 6222TIP3 H175240 7.186 4.652 10.027 0.1402 0.7413 -0.8939 6222TIP3 H275241 7.117 4.528 9.976 -0.4497 0.8821 -0.4495 6223TIP3 OH275242 9.176 5.259 12.303 0.5623 0.4355 -0.2898 6223TIP3 H175243 9.186 5.226 12.213 -1.8486 0.2188 -0.5535 6223TIP3 H275244 9.223 5.196 12.357 2.1768 0.6357 -1.3678 6224TIP3 OH275245 6.938 3.715 3.720 -0.2330 0.1808 0.4053 6224TIP3 H175246 6.922 3.784 3.784 -0.2823 -1.2568 2.0256 6224TIP3 H275247 6.954 3.636 3.773 2.0137 -0.6207 -1.2936 6225TIP3 OH275248 1.744 6.573 0.816 0.4651 -0.8276 0.5189 6225TIP3 H175249 1.656 6.548 0.847 -0.5017 -1.4132 -2.3890 6225TIP3 H275250 1.760 6.515 0.742 2.2949 0.8807 -0.5089 6226TIP3 OH275251 10.365 5.729 12.896 -0.3428 -0.4874 0.1692 6226TIP3 H175252 10.364 5.635 12.881 -0.1489 -0.6251 0.9690 6226TIP3 H275253 10.455 5.748 12.924 -0.4133 -0.0894 0.1422 6227TIP3 OH275254 7.197 7.062 9.953 0.5755 -0.1653 -0.2893 6227TIP3 H175255 7.134 7.029 9.890 0.4881 0.7427 -0.6875 6227TIP3 H275256 7.191 7.002 10.027 -0.0660 -0.6303 -0.7125 6228TIP3 OH275257 11.820 6.187 9.938 0.2136 0.0048 -0.1856 6228TIP3 H175258 11.871 6.264 9.964 0.7524 -0.0549 -1.0358 6228TIP3 H275259 11.731 6.220 9.927 -0.0040 0.0708 1.5129 6229TIP3 OH275260 4.737 4.428 12.132 0.2081 -0.2104 0.1594 6229TIP3 H175261 4.813 4.454 12.079 1.3228 0.0423 1.8227 6229TIP3 H275262 4.716 4.340 12.100 0.0557 0.4019 -1.5381 6230TIP3 OH275263 2.262 9.070 3.782 0.1199 -0.7807 0.3105 6230TIP3 H175264 2.205 9.000 3.752 0.9817 -1.3343 -0.0705 6230TIP3 H275265 2.298 9.109 3.702 0.5574 -0.6818 0.5468 6231TIP3 OH275266 1.326 10.365 1.306 0.3761 -0.7919 -0.1910 6231TIP3 H175267 1.341 10.435 1.242 -1.4110 1.4703 1.6568 6231TIP3 H275268 1.250 10.318 1.272 -0.4366 0.2713 0.0780 6232TIP3 OH275269 6.268 9.180 10.537 0.1157 0.5683 0.2990 6232TIP3 H175270 6.199 9.124 10.572 1.2264 -0.4870 0.8653 6232TIP3 H275271 6.228 9.267 10.533 -1.1019 0.0748 1.0247 6233TIP3 OH275272 6.703 5.604 11.045 0.3697 -0.3832 0.5219 6233TIP3 H175273 6.786 5.629 11.004 0.4290 -0.5198 0.5601 6233TIP3 H275274 6.713 5.628 11.137 0.2050 0.0003 0.4434 6234TIP3 OH275275 8.754 7.731 11.789 0.1543 -0.4169 -0.1725 6234TIP3 H175276 8.738 7.794 11.719 -0.5993 -0.9658 -0.5076 6234TIP3 H275277 8.789 7.654 11.744 -1.7723 -1.3546 -0.1890 6235TIP3 OH275278 0.897 10.130 0.604 -0.4638 0.1563 0.0707 6235TIP3 H175279 0.871 10.194 0.670 1.1755 -0.2725 1.1906 6235TIP3 H275280 0.950 10.180 0.542 -1.0042 0.3143 -0.2690 6236TIP3 OH275281 2.656 10.154 0.412 -0.1404 0.2585 -0.3357 6236TIP3 H175282 2.668 10.150 0.507 0.2293 1.6400 -0.3081 6236TIP3 H275283 2.735 10.114 0.376 -0.6289 -0.9965 -0.0815 6237TIP3 OH275284 4.217 3.191 3.212 0.5632 -0.4478 -0.0683 6237TIP3 H175285 4.133 3.183 3.258 -0.5756 0.0636 -1.9577 6237TIP3 H275286 4.229 3.106 3.169 0.0200 0.1120 -1.3668 6238TIP3 OH275287 8.558 1.761 10.282 0.7297 -0.0951 0.1653 6238TIP3 H175288 8.482 1.791 10.231 0.8990 0.9289 0.4796 6238TIP3 H275289 8.616 1.837 10.285 1.1878 -0.4674 1.0080 6239TIP3 OH275290 2.754 5.079 0.623 0.1042 -0.6779 0.4117 6239TIP3 H175291 2.848 5.063 0.629 0.0803 -1.0576 -0.1175 6239TIP3 H275292 2.719 5.050 0.707 0.5600 0.2377 0.9315 6240TIP3 OH275293 1.780 2.623 2.037 -0.2045 -0.1492 0.0774 6240TIP3 H175294 1.827 2.552 2.082 -0.8273 -0.4962 0.1842 6240TIP3 H275295 1.833 2.701 2.053 1.3433 -0.8364 -1.3303 6241TIP3 OH275296 3.007 2.903 10.496 0.3253 -0.2383 -0.5333 6241TIP3 H175297 3.045 2.854 10.422 1.0053 1.0662 -1.0771 6241TIP3 H275298 2.953 2.970 10.455 -3.2144 -2.3767 0.2177 6242TIP3 OH275299 7.989 6.151 1.867 0.1816 -0.2825 0.0412 6242TIP3 H175300 7.966 6.062 1.892 -4.2816 1.3732 3.4638 6242TIP3 H275301 8.060 6.176 1.927 -1.3306 -0.4847 2.0393 6243TIP3 OH275302 9.216 4.526 9.511 -0.3714 0.1108 -0.2207 6243TIP3 H175303 9.251 4.614 9.497 -0.1533 0.1893 0.7483 6243TIP3 H275304 9.197 4.494 9.423 -0.3392 1.0786 -0.5988 6244TIP3 OH275305 3.422 6.713 2.851 -0.7164 0.2521 -0.5367 6244TIP3 H175306 3.465 6.649 2.908 -0.7847 -0.3996 -1.1879 6244TIP3 H275307 3.333 6.680 2.841 -0.7008 0.3429 -1.0220 6245TIP3 OH275308 3.403 4.505 3.896 -0.3958 1.0277 -0.0241 6245TIP3 H175309 3.339 4.575 3.911 -0.0256 1.5195 -0.6701 6245TIP3 H275310 3.475 4.548 3.849 0.1520 0.3602 0.1805 6246TIP3 OH275311 11.434 10.518 12.121 0.2067 0.7261 0.5413 6246TIP3 H175312 11.448 10.478 12.036 -0.9318 2.7479 -0.6714 6246TIP3 H275313 11.339 10.529 12.128 0.1633 -0.3582 2.5810 6247TIP3 OH275314 6.198 8.922 11.395 -0.1643 -0.0414 -0.2224 6247TIP3 H175315 6.201 8.839 11.442 1.3310 0.2823 0.3028 6247TIP3 H275316 6.218 8.899 11.304 0.3969 -0.2530 -0.0497 6248TIP3 OH275317 7.888 10.310 9.980 -0.3678 0.1301 0.4684 6248TIP3 H175318 7.804 10.351 9.960 0.3292 1.5163 0.2073 6248TIP3 H275319 7.883 10.223 9.940 -1.7667 0.0787 0.7141 6249TIP3 OH275320 8.168 0.441 9.292 -0.3752 -0.7091 0.0957 6249TIP3 H175321 8.136 0.495 9.220 -0.8674 0.2875 1.0159 6249TIP3 H275322 8.255 0.475 9.312 -0.7537 -0.1076 0.7879 6250TIP3 OH275323 4.246 1.589 0.388 0.1636 -0.0244 0.5966 6250TIP3 H175324 4.331 1.550 0.369 -0.1413 -0.2597 -0.3760 6250TIP3 H275325 4.198 1.521 0.435 -0.7099 -1.3069 -1.9135 6251TIP3 OH275326 1.456 10.094 3.507 -0.0573 -0.2454 0.0050 6251TIP3 H175327 1.523 10.038 3.468 0.7364 -1.1632 2.4975 6251TIP3 H275328 1.410 10.038 3.569 -0.4321 1.3916 1.2915 6252TIP3 OH275329 5.014 6.200 4.451 -0.2714 -0.5900 0.1435 6252TIP3 H175330 4.995 6.210 4.545 0.5083 -2.0086 0.4749 6252TIP3 H275331 5.015 6.106 4.437 1.2090 -0.4382 -0.9705 6253TIP3 OH275332 3.510 5.427 0.296 -0.0393 -0.1034 0.1564 6253TIP3 H175333 3.548 5.511 0.271 0.9325 -0.8438 -0.9725 6253TIP3 H275334 3.571 5.391 0.360 -1.1650 0.6253 1.6901 6254TIP3 OH275335 1.397 2.124 11.174 -0.2723 -0.6494 -0.3837 6254TIP3 H175336 1.367 2.064 11.242 0.2228 -1.2387 -0.6765 6254TIP3 H275337 1.427 2.068 11.103 3.1479 -0.2149 0.5244 6255TIP3 OH275338 9.643 3.305 1.372 -0.4698 0.1203 -0.0342 6255TIP3 H175339 9.687 3.222 1.358 -1.1752 -0.0134 -1.6471 6255TIP3 H275340 9.551 3.282 1.387 -0.6347 0.6010 -0.2818 6256TIP3 OH275341 10.309 8.281 4.796 0.1086 -0.1449 0.4322 6256TIP3 H175342 10.326 8.242 4.881 1.1065 0.4946 0.5462 6256TIP3 H275343 10.328 8.211 4.733 -2.3529 -1.1821 0.7591 6257TIP3 OH275344 5.218 5.291 2.308 -0.4462 -0.7300 -0.4311 6257TIP3 H175345 5.124 5.312 2.309 -0.4674 -0.7393 -1.2287 6257TIP3 H275346 5.221 5.197 2.323 -0.3733 -0.3101 2.7186 6258TIP3 OH275347 10.645 7.475 8.606 0.5489 0.1692 -0.2537 6258TIP3 H175348 10.712 7.538 8.579 0.6977 -0.1713 -0.7106 6258TIP3 H275349 10.610 7.442 8.523 -0.3103 0.4746 -0.0138 6259TIP3 OH275350 2.350 9.870 12.376 0.0576 -0.6621 0.4313 6259TIP3 H175351 2.399 9.905 12.301 0.4874 0.0215 1.0124 6259TIP3 H275352 2.378 9.924 12.450 -2.8347 0.9431 0.5182 6260TIP3 OH275353 1.526 1.228 8.685 -0.3965 0.5107 0.3624 6260TIP3 H175354 1.541 1.191 8.599 -1.5240 -0.9118 0.7513 6260TIP3 H275355 1.513 1.322 8.669 0.0069 0.3621 -0.9167 6261TIP3 OH275356 4.682 6.804 0.497 -0.3001 -0.3238 -0.6376 6261TIP3 H175357 4.636 6.722 0.477 0.0426 -0.8390 0.6233 6261TIP3 H275358 4.710 6.794 0.588 0.8759 0.6683 -0.8742 6262TIP3 OH275359 1.265 8.961 11.237 -0.2642 -0.6518 0.1990 6262TIP3 H175360 1.233 9.043 11.274 -2.1940 -1.0525 -0.4250 6262TIP3 H275361 1.355 8.954 11.268 -0.6390 0.7753 1.8034 6263TIP3 OH275362 0.236 1.246 3.773 -0.1580 0.0555 0.2126 6263TIP3 H175363 0.159 1.194 3.754 -0.9665 0.8431 1.1879 6263TIP3 H275364 0.293 1.188 3.823 1.4870 -1.6596 -3.2982 6264TIP3 OH275365 0.944 1.676 2.914 -0.1560 -0.0984 -0.1002 6264TIP3 H175366 0.964 1.736 2.986 1.3194 0.1937 -0.7112 6264TIP3 H275367 0.919 1.734 2.842 1.1198 -0.1921 -0.6470 6265TIP3 OH275368 1.679 5.303 11.566 -0.1645 0.1355 0.2545 6265TIP3 H175369 1.705 5.332 11.479 -0.0999 0.2621 0.3144 6265TIP3 H275370 1.621 5.373 11.598 -1.7983 -0.8475 -0.4677 6266TIP3 OH275371 4.865 1.865 1.805 0.1725 -0.1516 -0.1057 6266TIP3 H175372 4.930 1.824 1.861 -1.4951 0.3101 2.3085 6266TIP3 H275373 4.867 1.958 1.829 -2.5782 -0.3938 1.4461 6267TIP3 OH275374 2.260 9.084 1.188 -0.1681 -0.5797 -0.0312 6267TIP3 H175375 2.346 9.087 1.231 -0.3684 -0.4414 0.3579 6267TIP3 H275376 2.200 9.126 1.250 -0.5679 -0.9142 -0.1897 6268TIP3 OH275377 5.468 4.203 0.893 0.0350 0.4437 -0.2385 6268TIP3 H175378 5.456 4.297 0.881 -0.0477 0.3597 -0.8225 6268TIP3 H275379 5.418 4.183 0.973 2.1332 1.3189 1.3922 6269TIP3 OH275380 1.075 2.023 9.718 0.3197 0.1959 0.1106 6269TIP3 H175381 0.997 2.027 9.773 0.8353 -0.3519 0.9191 6269TIP3 H275382 1.042 2.012 9.629 -0.5168 0.0488 0.4304 6270TIP3 OH275383 2.988 9.252 10.865 1.0998 -0.1526 -0.2304 6270TIP3 H175384 3.037 9.289 10.791 2.1597 1.1452 1.0489 6270TIP3 H275385 2.942 9.176 10.828 0.5826 1.1544 -2.4950 6271TIP3 OH275386 9.788 4.270 2.103 -0.2697 -0.0846 0.2188 6271TIP3 H175387 9.852 4.207 2.135 -0.8560 -0.2359 1.1235 6271TIP3 H275388 9.837 4.351 2.092 0.8841 -1.0554 -2.5629 6272TIP3 OH275389 0.362 9.537 10.079 0.1180 -0.3445 0.7034 6272TIP3 H175390 0.320 9.601 10.020 2.1663 -0.8443 -1.4599 6272TIP3 H275391 0.393 9.468 10.020 2.8916 -0.5635 2.2622 6273TIP3 OH275392 4.592 7.654 12.712 0.0137 0.4327 0.1724 6273TIP3 H175393 4.589 7.567 12.673 2.8751 -0.1013 0.8975 6273TIP3 H275394 4.510 7.696 12.685 -1.6291 -2.5651 0.1297 6274TIP3 OH275395 6.549 7.125 3.960 -0.0876 -0.1502 0.2792 6274TIP3 H175396 6.562 7.039 3.920 1.2007 -0.7576 1.8785 6274TIP3 H275397 6.561 7.109 4.054 -3.9054 0.9784 1.1353 6275TIP3 OH275398 4.762 2.197 0.568 0.2820 -0.2121 0.2601 6275TIP3 H175399 4.800 2.144 0.498 -0.0846 0.2714 -0.3215 6275TIP3 H275400 4.670 2.209 0.541 -0.4531 -1.7713 1.8729 6276TIP3 OH275401 8.430 10.863 9.135 -0.1441 -0.6960 -0.3114 6276TIP3 H175402 8.500 10.840 9.074 -0.0320 0.4772 -0.6434 6276TIP3 H275403 8.453 10.817 9.216 0.3696 -1.2708 -0.7718 6277TIP3 OH275404 8.293 8.702 12.751 0.0177 -0.3052 0.7935 6277TIP3 H175405 8.298 8.795 12.776 -0.2735 -0.4206 1.3080 6277TIP3 H275406 8.262 8.658 12.831 -1.5946 -0.6029 0.0445 6278TIP3 OH275407 1.486 3.961 2.463 -0.0709 -0.1000 -0.9186 6278TIP3 H175408 1.466 3.868 2.471 0.4802 -0.4130 -2.6628 6278TIP3 H275409 1.576 3.964 2.433 0.3109 1.0592 0.2513 6279TIP3 OH275410 3.489 7.479 11.758 0.2436 -0.2756 0.1369 6279TIP3 H175411 3.406 7.516 11.728 0.3134 -0.6195 -0.5101 6279TIP3 H275412 3.542 7.474 11.678 0.7490 -0.4105 0.4798 6280TIP3 OH275413 4.996 11.021 0.676 -0.6392 0.1554 -0.2637 6280TIP3 H175414 5.077 11.002 0.629 0.1293 2.2129 0.1094 6280TIP3 H275415 4.941 11.066 0.612 -1.6593 -1.4683 -0.5970 6281TIP3 OH275416 4.323 4.998 3.150 0.2711 0.2587 0.2523 6281TIP3 H175417 4.248 5.038 3.194 -1.1216 -1.0629 -0.8433 6281TIP3 H275418 4.295 4.986 3.060 1.2394 -1.6348 0.1658 6282TIP3 OH275419 3.535 9.001 4.059 -0.3540 0.3920 -0.6711 6282TIP3 H175420 3.482 9.005 3.980 -0.0988 -0.2205 -0.8798 6282TIP3 H275421 3.509 8.920 4.101 -0.4242 0.6715 -0.1668 6283TIP3 OH275422 2.817 7.513 10.112 -0.0623 -0.1096 0.2738 6283TIP3 H175423 2.902 7.554 10.127 -0.0616 -0.4425 1.2407 6283TIP3 H275424 2.760 7.549 10.180 -0.7921 0.3465 -0.5479 6284TIP3 OH275425 2.559 8.164 11.305 -0.1931 -0.0683 -0.1654 6284TIP3 H175426 2.566 8.255 11.333 0.3916 -0.0991 -0.1863 6284TIP3 H275427 2.563 8.113 11.386 -1.9817 -0.0387 -0.0137 6285TIP3 OH275428 8.313 9.771 10.536 -0.1118 0.2356 0.1184 6285TIP3 H175429 8.238 9.740 10.486 0.3084 -0.1092 -0.3189 6285TIP3 H275430 8.387 9.719 10.502 0.2079 0.0969 0.9889 6286TIP3 OH275431 0.665 1.580 0.354 -0.6422 -0.5602 0.3515 6286TIP3 H175432 0.634 1.666 0.324 1.4701 -0.2835 -1.3480 6286TIP3 H275433 0.690 1.595 0.446 3.2525 1.8737 -0.8494 6287TIP3 OH275434 1.447 6.396 10.062 -0.1247 0.2752 0.1318 6287TIP3 H175435 1.455 6.431 10.150 -1.3051 1.5807 -0.2405 6287TIP3 H275436 1.532 6.414 10.021 0.0480 0.6656 0.6512 6288TIP3 OH275437 -0.024 4.036 2.636 -0.1827 0.6495 0.1894 6288TIP3 H175438 -0.015 3.942 2.649 0.4922 0.5323 -0.9908 6288TIP3 H275439 0.056 4.062 2.590 -2.1303 1.0529 -3.3107 6289TIP3 OH275440 1.530 2.412 1.950 -0.1555 0.6184 0.0544 6289TIP3 H175441 1.510 2.347 2.018 -1.0974 1.2955 0.4586 6289TIP3 H275442 1.603 2.463 1.986 0.2764 0.0907 -0.0625 6290TIP3 OH275443 2.511 6.535 11.656 -0.4598 0.0551 0.3464 6290TIP3 H175444 2.470 6.514 11.741 -1.8506 0.4229 -0.2005 6290TIP3 H275445 2.460 6.485 11.592 -0.9129 1.5254 -0.4979 6291TIP3 OH275446 5.103 0.004 2.244 -0.0634 -0.0653 0.1163 6291TIP3 H175447 5.155 0.059 2.185 1.2287 -1.2430 0.0836 6291TIP3 H275448 5.085 0.059 2.320 1.4354 0.3402 0.2043 6292TIP3 OH275449 0.187 9.992 11.966 0.6468 -0.3239 -0.1735 6292TIP3 H175450 0.188 10.073 12.016 1.3747 -0.4589 0.0367 6292TIP3 H275451 0.129 9.934 12.015 -0.3060 0.2371 -0.6095 6293TIP3 OH275452 6.664 6.079 11.957 -0.4831 -0.2925 -0.1022 6293TIP3 H175453 6.604 6.128 11.900 -0.3768 -0.2221 -0.1546 6293TIP3 H275454 6.709 6.019 11.898 1.1658 1.2357 -0.4854 6294TIP3 OH275455 3.221 10.699 11.870 -0.2198 1.1184 -0.4348 6294TIP3 H175456 3.211 10.776 11.814 1.6426 1.8335 0.1376 6294TIP3 H275457 3.309 10.667 11.850 -0.2793 0.2313 0.6727 6295TIP3 OH275458 4.294 0.156 9.161 1.0910 -0.0061 -0.0705 6295TIP3 H175459 4.329 0.239 9.193 0.0424 0.0533 0.9673 6295TIP3 H275460 4.252 0.117 9.237 1.3703 -1.3942 -0.6115 6296TIP3 OH275461 11.254 6.068 10.940 0.2206 0.0127 -0.1428 6296TIP3 H175462 11.311 6.010 10.991 0.8075 -0.8382 -1.6629 6296TIP3 H275463 11.308 6.145 10.923 0.1074 0.1960 0.3288 6297TIP3 OH275464 8.757 0.079 11.402 -0.2721 -0.1034 0.1154 6297TIP3 H175465 8.778 0.166 11.438 -1.1539 -0.1604 0.8030 6297TIP3 H275466 8.671 0.090 11.362 1.3190 0.3736 -3.5442 6298TIP3 OH275467 1.989 9.902 10.199 0.1234 0.0496 -0.0282 6298TIP3 H175468 1.976 9.996 10.204 0.1470 0.2300 -2.2198 6298TIP3 H275469 2.069 9.892 10.147 -0.4005 -1.1717 -0.6433 6299TIP3 OH275470 4.835 5.069 1.910 -0.3412 -0.7042 0.3841 6299TIP3 H175471 4.852 5.002 1.844 -0.9092 0.5464 -1.0903 6299TIP3 H275472 4.902 5.135 1.895 -1.9795 0.7975 -0.6506 6300TIP3 OH275473 10.866 3.510 10.353 -0.1886 0.2451 0.2637 6300TIP3 H175474 10.799 3.529 10.419 -1.9828 1.0928 -1.6818 6300TIP3 H275475 10.824 3.448 10.293 2.2724 -2.5254 1.1816 6301TIP3 OH275476 10.976 10.737 11.960 0.4387 0.9511 -0.0246 6301TIP3 H175477 10.969 10.815 11.905 -0.4533 1.7206 1.1449 6301TIP3 H275478 10.905 10.745 12.023 0.0676 -1.0258 -0.1312 6302TIP3 OH275479 9.141 1.153 8.356 -0.5486 -0.2852 0.3098 6302TIP3 H175480 9.191 1.074 8.334 -1.4329 -0.9607 0.6454 6302TIP3 H275481 9.121 1.194 8.272 2.2251 1.0897 0.2369 6303TIP3 OH275482 2.915 9.621 11.414 0.0906 0.4125 0.1035 6303TIP3 H175483 2.949 9.627 11.503 1.1984 -3.2043 0.1054 6303TIP3 H275484 2.925 9.709 11.378 1.0361 1.6214 3.0134 6304TIP3 OH275485 7.460 4.046 11.343 -0.0615 0.0715 0.0993 6304TIP3 H175486 7.491 4.036 11.253 -2.2791 -2.1621 -0.5149 6304TIP3 H275487 7.460 3.957 11.379 -0.5707 0.7291 1.8301 6305TIP3 OH275488 11.461 7.536 1.321 -0.9173 0.1619 0.0301 6305TIP3 H175489 11.553 7.559 1.324 -0.6838 -0.5931 -0.8436 6305TIP3 H275490 11.459 7.441 1.331 -1.5783 0.1552 -0.1076 6306TIP3 OH275491 8.359 9.761 10.852 -0.7401 0.2707 0.3780 6306TIP3 H175492 8.419 9.707 10.801 0.3813 -0.3686 2.2729 6306TIP3 H275493 8.399 9.847 10.855 -0.3563 0.0790 0.8896 6307TIP3 OH275494 4.885 11.571 3.355 0.4324 -0.9103 -0.1160 6307TIP3 H175495 4.828 11.547 3.427 1.7282 -1.1230 0.8750 6307TIP3 H275496 4.836 11.636 3.305 -0.7103 -1.1926 0.6187 6308TIP3 OH275497 10.687 8.706 4.429 -0.3688 0.2896 0.0999 6308TIP3 H175498 10.617 8.689 4.366 -0.3478 -0.5678 0.2935 6308TIP3 H275499 10.652 8.775 4.486 -1.2717 -0.4761 0.5072 6309TIP3 OH275500 9.236 5.097 1.152 0.1178 0.8614 0.3710 6309TIP3 H175501 9.242 5.119 1.245 0.6455 0.7651 0.3664 6309TIP3 H275502 9.327 5.098 1.121 0.0057 0.2871 -0.0006 6310TIP3 OH275503 9.925 11.284 4.878 -0.0437 -0.0536 -0.1565 6310TIP3 H175504 9.973 11.202 4.889 1.7350 1.1787 2.0408 6310TIP3 H275505 9.841 11.257 4.841 0.7982 -2.7526 -0.3380 6311TIP3 OH275506 11.109 4.747 0.865 -0.1520 0.8400 -0.1653 6311TIP3 H175507 11.101 4.734 0.959 -0.1177 0.4468 -0.2154 6311TIP3 H275508 11.169 4.678 0.836 1.1094 1.9353 -0.2467 6312TIP3 OH275509 9.573 9.178 1.330 -0.0004 -0.3535 -0.4748 6312TIP3 H175510 9.518 9.234 1.274 -1.0085 -0.7435 0.0964 6312TIP3 H275511 9.612 9.116 1.269 -0.9768 -0.6906 -0.7859 6313TIP3 OH275512 4.385 4.540 3.657 -0.2222 0.2067 0.0947 6313TIP3 H175513 4.294 4.528 3.631 -0.0692 0.8681 -0.8028 6313TIP3 H275514 4.401 4.472 3.723 -1.1532 -0.3697 -0.2578 6314TIP3 OH275515 6.948 3.976 0.630 0.2691 0.3177 0.2033 6314TIP3 H175516 6.931 3.901 0.688 -1.9678 0.5448 -0.0882 6314TIP3 H275517 6.895 4.047 0.667 0.2046 0.9722 -1.1089 6315TIP3 OH275518 1.166 11.216 1.496 -0.1497 0.5458 -0.1682 6315TIP3 H175519 1.225 11.278 1.453 -0.8631 2.7285 1.8220 6315TIP3 H275520 1.095 11.270 1.531 -0.5575 -1.2912 2.1037 6316TIP3 OH275521 11.844 5.757 2.145 0.4267 -0.0263 -0.1067 6316TIP3 H175522 11.915 5.728 2.088 2.0787 0.6390 1.5041 6316TIP3 H275523 11.866 5.848 2.166 -0.6355 0.0308 0.8478 6317TIP3 OH275524 3.651 9.953 3.637 -0.5958 0.0051 -0.3297 6317TIP3 H175525 3.643 9.982 3.728 -1.2947 0.5423 -0.5467 6317TIP3 H275526 3.745 9.956 3.619 -0.2174 -2.1670 1.0098 6318TIP3 OH275527 6.708 10.032 8.088 -0.1396 0.3021 -0.5222 6318TIP3 H175528 6.670 9.978 8.158 -2.3700 1.2931 -0.8663 6318TIP3 H275529 6.750 10.104 8.134 -2.2931 1.3920 -0.1259 6319TIP3 OH275530 3.684 7.157 10.466 -0.2388 -0.4363 0.1553 6319TIP3 H175531 3.755 7.174 10.404 -0.5375 0.7407 0.1177 6319TIP3 H275532 3.665 7.064 10.455 1.3739 -0.8115 0.2593 6320TIP3 OH275533 0.110 6.623 1.582 0.1909 0.4512 -0.1592 6320TIP3 H175534 0.057 6.661 1.512 1.4616 -0.3328 -1.5935 6320TIP3 H275535 0.056 6.553 1.618 -2.6022 3.8653 3.1492 6321TIP3 OH275536 10.304 2.469 10.725 0.1441 0.1953 -0.1000 6321TIP3 H175537 10.228 2.423 10.761 1.2100 -0.5128 1.3602 6321TIP3 H275538 10.317 2.429 10.639 -0.3067 -0.6573 0.2132 6322TIP3 OH275539 3.823 3.749 1.586 0.1223 0.1574 -0.6643 6322TIP3 H175540 3.909 3.787 1.605 0.6811 -0.9249 -0.9070 6322TIP3 H275541 3.762 3.797 1.641 1.3803 -1.5528 2.4484 6323TIP3 OH275542 4.403 10.584 12.867 0.1813 0.1024 -0.5233 6323TIP3 H175543 4.461 10.660 12.859 -0.8252 0.8139 -1.4225 6323TIP3 H275544 4.451 10.522 12.922 0.8273 1.5838 0.6453 6324TIP3 OH275545 11.060 6.917 2.346 -0.3104 -0.9167 -0.0980 6324TIP3 H175546 11.104 6.844 2.391 1.9372 0.5840 0.3128 6324TIP3 H275547 11.038 6.978 2.416 -1.1880 -0.6996 -0.5529 6325TIP3 OH275548 1.360 11.575 8.851 -0.0075 0.1128 0.3309 6325TIP3 H175549 1.361 11.564 8.756 1.3690 -0.4345 0.3864 6325TIP3 H275550 1.275 11.540 8.878 -0.2667 -0.0597 -0.6590 6326TIP3 OH275551 11.235 5.142 3.093 0.0546 -0.5072 0.5475 6326TIP3 H175552 11.298 5.108 3.157 -0.0543 0.1678 1.0297 6326TIP3 H275553 11.282 5.140 3.010 0.1260 -1.6074 0.5920 6327TIP3 OH275554 9.564 0.854 3.515 0.1237 -0.4338 -0.0807 6327TIP3 H175555 9.607 0.911 3.580 1.6027 -0.5676 -0.8857 6327TIP3 H275556 9.526 0.915 3.452 2.2588 -0.2362 -1.2941 6328TIP3 OH275557 7.312 10.213 3.859 0.4077 -0.7277 -0.2334 6328TIP3 H175558 7.356 10.217 3.944 -0.8790 -2.3849 0.5570 6328TIP3 H275559 7.224 10.247 3.876 1.0510 1.9075 -1.6495 6329TIP3 OH275560 6.895 2.944 10.226 0.0418 0.3802 0.2822 6329TIP3 H175561 6.885 2.951 10.321 1.5245 1.1339 0.4059 6329TIP3 H275562 6.976 2.895 10.214 -0.4851 -0.3187 -0.6272 6330TIP3 OH275563 1.976 11.413 2.821 0.4110 0.3528 0.5860 6330TIP3 H175564 2.010 11.476 2.758 0.3585 -0.2052 -0.0194 6330TIP3 H275565 1.990 11.453 2.906 -1.5233 2.1222 0.1439 6331TIP3 OH275566 4.306 10.507 12.471 -0.2509 -0.3924 -0.5713 6331TIP3 H175567 4.379 10.529 12.528 -1.3918 -0.2944 0.9085 6331TIP3 H275568 4.268 10.428 12.511 0.6171 -2.0746 -2.8257 6332TIP3 OH275569 10.074 4.757 12.994 -0.4112 0.5815 -0.0498 6332TIP3 H175570 10.050 4.732 13.083 -1.1174 -0.0518 -0.4085 6332TIP3 H275571 10.005 4.721 12.939 -0.1653 1.2582 -0.8287 6333TIP3 OH275572 1.338 0.378 1.560 0.4524 0.5522 0.2932 6333TIP3 H175573 1.402 0.311 1.535 -2.4846 -2.0991 -0.7427 6333TIP3 H275574 1.301 0.346 1.642 0.5957 2.2151 1.0491 6334TIP3 OH275575 3.086 9.895 0.649 0.1724 -0.3069 -0.1509 6334TIP3 H175576 3.178 9.873 0.658 0.2349 0.4222 1.2040 6334TIP3 H275577 3.042 9.810 0.641 1.1276 -0.6193 -3.3025 6335TIP3 OH275578 9.432 6.516 10.730 0.0490 -0.4044 -0.2094 6335TIP3 H175579 9.479 6.436 10.709 -1.7054 -1.5123 -0.1567 6335TIP3 H275580 9.438 6.524 10.825 0.5756 -0.2511 -0.2567 6336TIP3 OH275581 1.815 0.758 9.648 0.4374 -0.4784 -0.2189 6336TIP3 H175582 1.871 0.803 9.585 -1.2943 1.6524 -0.3641 6336TIP3 H275583 1.859 0.771 9.732 1.6858 -1.5074 -0.6935 6337TIP3 OH275584 7.190 3.913 10.000 0.0273 -0.7783 -0.6120 6337TIP3 H175585 7.222 3.851 10.066 1.8108 1.8366 1.1858 6337TIP3 H275586 7.113 3.953 10.041 0.0831 -0.3796 -0.9024 6338TIP3 OH275587 2.450 5.161 8.541 -0.6411 0.4360 0.2738 6338TIP3 H175588 2.464 5.218 8.465 -2.5184 -0.2080 -0.6182 6338TIP3 H275589 2.498 5.081 8.520 -2.6850 -0.4846 -1.1995 6339TIP3 OH275590 7.869 1.921 11.705 1.3657 -0.0113 -0.2186 6339TIP3 H175591 7.862 2.017 11.704 1.1964 -0.0250 -1.2898 6339TIP3 H275592 7.785 1.891 11.671 1.0415 -0.5849 1.0122 6340TIP3 OH275593 3.493 9.351 12.395 -0.1706 0.2682 -0.1843 6340TIP3 H175594 3.511 9.433 12.349 -1.6022 0.7931 0.1138 6340TIP3 H275595 3.556 9.349 12.467 -0.1803 1.1767 -0.1398 6341TIP3 OH275596 1.888 11.410 9.217 -0.4213 -0.0041 -0.0454 6341TIP3 H175597 1.919 11.490 9.261 1.2555 -1.6448 1.9587 6341TIP3 H275598 1.828 11.371 9.280 1.1371 -1.8176 0.4076 6342TIP3 OH275599 6.277 7.878 3.147 -0.6624 0.2454 0.0162 6342TIP3 H175600 6.256 7.960 3.104 2.4857 2.4016 2.1703 6342TIP3 H275601 6.294 7.902 3.238 1.0979 -2.6503 0.5844 6343TIP3 OH275602 11.435 5.060 9.524 -0.0807 -0.3248 -0.2964 6343TIP3 H175603 11.406 4.985 9.472 -1.1046 0.1804 -0.4710 6343TIP3 H275604 11.382 5.133 9.493 -0.5409 0.0435 1.2467 6344TIP3 OH275605 1.412 6.958 3.412 -0.2729 0.0286 0.0449 6344TIP3 H175606 1.400 6.869 3.381 1.4709 -0.9325 1.8684 6344TIP3 H275607 1.481 6.994 3.357 -0.1571 -0.1589 0.0687 6345TIP3 OH275608 6.226 10.432 1.848 -1.3123 0.3003 -0.1744 6345TIP3 H175609 6.130 10.432 1.849 -1.3215 -0.6906 -0.1290 6345TIP3 H275610 6.251 10.487 1.922 -1.8422 0.4904 -0.1321 6346TIP3 OH275611 7.107 9.896 3.492 0.3965 0.1002 0.0719 6346TIP3 H175612 7.039 9.892 3.559 -1.3932 4.9343 -1.0867 6346TIP3 H275613 7.181 9.939 3.534 0.8529 -0.5732 -0.0228 6347TIP3 OH275614 2.083 6.242 9.601 -0.2316 0.2114 0.3617 6347TIP3 H175615 1.998 6.199 9.590 0.0333 -0.3619 0.5430 6347TIP3 H275616 2.101 6.236 9.695 -0.2805 0.8929 0.4188 6348TIP3 OH275617 3.946 9.547 11.412 -0.4019 0.6080 0.2326 6348TIP3 H175618 3.871 9.491 11.433 -0.5248 0.8943 0.5776 6348TIP3 H275619 3.959 9.536 11.318 1.3588 -2.2089 0.6871 6349TIP3 OH275620 7.085 8.554 11.951 -0.9349 0.2859 0.3094 6349TIP3 H175621 7.031 8.624 11.915 -1.2652 1.1622 2.3424 6349TIP3 H275622 7.026 8.506 12.009 -0.5669 -1.3714 -0.6194 6350TIP3 OH275623 7.179 2.732 12.629 -0.0645 -0.0974 -0.4848 6350TIP3 H175624 7.112 2.681 12.584 -1.1509 1.4433 -0.7039 6350TIP3 H275625 7.154 2.823 12.613 0.2320 0.5281 2.1529 6351TIP3 OH275626 11.594 10.797 0.416 -0.4639 0.4961 0.1102 6351TIP3 H175627 11.639 10.875 0.447 0.0279 0.2750 -0.0499 6351TIP3 H275628 11.566 10.752 0.496 -0.3575 0.6074 0.2096 6352TIP3 OH275629 9.270 6.230 3.522 -0.4390 -0.0230 0.3622 6352TIP3 H175630 9.229 6.156 3.477 1.8306 -0.6714 -0.7557 6352TIP3 H275631 9.210 6.303 3.507 -2.5544 -1.4804 1.1957 6353TIP3 OH275632 10.451 10.277 3.738 -0.1934 0.0918 0.1136 6353TIP3 H175633 10.511 10.340 3.699 -0.3110 -0.1673 -0.5153 6353TIP3 H275634 10.405 10.239 3.662 -1.3572 0.5042 0.5930 6354TIP3 OH275635 11.527 2.406 3.962 -0.4188 0.6191 0.0973 6354TIP3 H175636 11.526 2.364 4.048 2.1730 1.9683 0.8869 6354TIP3 H275637 11.506 2.335 3.901 -1.1519 -0.6317 1.7294 6355TIP3 OH275638 8.347 9.539 1.777 0.7769 0.0904 0.8437 6355TIP3 H175639 8.330 9.493 1.859 0.0400 -3.4153 -1.0952 6355TIP3 H275640 8.442 9.544 1.771 0.9687 -2.7401 0.4333 6356TIP3 OH275641 5.835 4.889 3.714 -0.2924 -0.3197 -0.9131 6356TIP3 H175642 5.926 4.912 3.693 -0.2528 -1.1979 -1.7811 6356TIP3 H275643 5.801 4.967 3.758 1.8386 -1.1285 2.5706 6357TIP3 OH275644 10.854 6.572 9.126 -0.9306 -0.2502 0.0855 6357TIP3 H175645 10.841 6.667 9.125 -2.9535 -0.4514 -2.0536 6357TIP3 H275646 10.940 6.559 9.085 -0.8967 0.6512 -0.1477 6358TIP3 OH275647 11.801 6.828 11.093 0.2439 0.3817 -0.2101 6358TIP3 H175648 11.883 6.870 11.117 -0.3769 1.7038 -0.2895 6358TIP3 H275649 11.736 6.869 11.150 -0.5351 0.1714 -0.9359 6359TIP3 OH275650 1.021 11.134 3.382 0.0155 0.1586 0.0423 6359TIP3 H175651 1.022 11.228 3.400 -0.1664 0.0462 0.6662 6359TIP3 H275652 0.996 11.127 3.289 -1.7374 0.6680 0.4438 6360TIP3 OH275653 0.099 11.606 11.159 -0.2174 -0.2917 0.2694 6360TIP3 H175654 0.109 11.678 11.098 -0.3494 1.1093 1.8244 6360TIP3 H275655 0.030 11.634 11.220 -0.4103 -1.8035 0.8144 6361TIP3 OH275656 3.418 3.041 7.955 0.2498 -0.3464 -0.2902 6361TIP3 H175657 3.412 3.110 7.889 0.4229 -0.6344 -0.6088 6361TIP3 H275658 3.333 3.041 7.998 0.1797 -0.0742 -0.4306 6362TIP3 OH275659 9.110 0.231 9.924 -0.1798 0.1233 0.5187 6362TIP3 H175660 9.096 0.204 10.015 0.8552 -1.3446 0.2792 6362TIP3 H275661 9.194 0.276 9.924 0.0935 -0.3786 0.2050 6363TIP3 OH275662 3.883 4.273 3.211 0.1370 -0.0028 0.4008 6363TIP3 H175663 3.973 4.240 3.212 -0.2995 -1.3050 -0.5930 6363TIP3 H275664 3.833 4.203 3.169 -1.1692 1.1210 0.0413 6364TIP3 OH275665 2.181 1.701 0.705 0.6726 -0.5433 0.0148 6364TIP3 H175666 2.192 1.616 0.664 1.1644 0.2124 -1.4758 6364TIP3 H275667 2.097 1.733 0.672 1.5223 0.4881 -1.2274 6365TIP3 OH275668 4.925 9.062 9.447 -0.2353 0.0252 -0.1196 6365TIP3 H175669 4.849 9.003 9.446 0.1060 -0.4538 -1.7192 6365TIP3 H275670 4.892 9.143 9.484 -1.3555 -0.3904 -0.1680 6366TIP3 OH275671 5.602 4.601 8.766 0.4052 -0.0270 0.3305 6366TIP3 H175672 5.553 4.533 8.720 1.9209 1.0637 -3.1754 6366TIP3 H275673 5.677 4.555 8.803 0.5356 -0.5670 -0.5744 6367TIP3 OH275674 2.884 9.580 8.528 -0.3028 -0.1281 -0.4000 6367TIP3 H175675 2.825 9.566 8.454 -1.2383 -1.5765 0.5656 6367TIP3 H275676 2.826 9.599 8.602 0.5385 0.0765 0.2223 6368TIP3 OH275677 9.402 5.543 11.472 0.3198 -0.2631 0.2320 6368TIP3 H175678 9.433 5.508 11.388 -1.3167 -2.4339 0.4514 6368TIP3 H275679 9.340 5.612 11.448 -0.7497 -1.4068 -0.4070 6369TIP3 OH275680 1.183 1.209 9.794 -0.3040 -0.4415 -0.4624 6369TIP3 H175681 1.268 1.166 9.786 -0.1328 0.2365 -3.6977 6369TIP3 H275682 1.196 1.276 9.860 1.8377 -0.0769 -1.1793 6370TIP3 OH275683 2.962 9.963 8.908 -0.4540 -0.3168 0.1261 6370TIP3 H175684 2.967 9.933 8.818 -0.3903 2.7940 -1.0438 6370TIP3 H275685 2.884 10.018 8.911 1.4545 2.6349 0.8191 6371TIP3 OH275686 4.436 1.951 12.411 0.0089 0.1109 0.5225 6371TIP3 H175687 4.375 2.024 12.414 -0.1868 -0.0790 2.5116 6371TIP3 H275688 4.453 1.937 12.317 -1.3785 1.4801 0.0311 6372TIP3 OH275689 0.853 5.322 9.846 0.5820 -0.4825 0.4056 6372TIP3 H175690 0.814 5.257 9.903 0.5622 -0.7986 0.0327 6372TIP3 H275691 0.786 5.391 9.838 1.8493 1.3303 3.6056 6373TIP3 OH275692 11.641 2.543 1.497 0.3165 -0.4064 0.1814 6373TIP3 H175693 11.554 2.529 1.457 0.0639 0.0641 0.5696 6373TIP3 H275694 11.627 2.611 1.562 0.9379 -0.4914 0.4055 6374TIP3 OH275695 2.407 11.736 1.876 0.0764 -0.2705 0.0659 6374TIP3 H175696 2.389 11.757 1.968 0.7493 2.8404 -0.3980 6374TIP3 H275697 2.323 11.749 1.832 0.5182 1.9242 -0.2400 6375TIP3 OH275698 9.140 0.313 0.318 0.2315 0.0268 0.8397 6375TIP3 H175699 9.136 0.352 0.231 -0.4301 -1.2866 0.2533 6375TIP3 H275700 9.233 0.317 0.342 0.6617 -0.9051 -0.5577 6376TIP3 OH275701 2.610 2.860 11.827 -0.2265 0.5536 -0.0474 6376TIP3 H175702 2.569 2.876 11.912 1.1178 0.9031 0.5791 6376TIP3 H275703 2.673 2.790 11.844 -0.6419 -0.0765 -1.0019 6377TIP3 OH275704 0.569 8.080 0.041 -0.0279 -0.5605 0.5788 6377TIP3 H175705 0.539 8.169 0.056 -0.7553 -0.5719 -0.7210 6377TIP3 H275706 0.587 8.076 -0.053 0.1386 -1.7412 0.6468 6378TIP3 OH275707 6.306 8.158 8.198 0.8284 0.2918 -0.1834 6378TIP3 H175708 6.352 8.242 8.203 1.1349 0.0522 2.4872 6378TIP3 H275709 6.375 8.093 8.190 0.7025 0.2005 -0.5136 6379TIP3 OH275710 8.697 11.168 1.709 -0.8206 -0.3407 0.0122 6379TIP3 H175711 8.674 11.256 1.679 -0.4053 -0.2381 -0.0153 6379TIP3 H275712 8.652 11.159 1.793 -1.1192 -0.2231 -0.1326 6380TIP3 OH275713 3.034 8.671 0.780 -0.1251 0.0313 -0.1504 6380TIP3 H175714 3.021 8.579 0.802 0.5427 -0.2651 -0.9207 6380TIP3 H275715 3.100 8.702 0.843 0.4550 -0.3194 -0.5791 6381TIP3 OH275716 10.917 5.775 2.829 0.1588 0.1372 -0.1491 6381TIP3 H175717 10.945 5.864 2.848 -0.2037 0.4349 -0.9822 6381TIP3 H275718 10.867 5.749 2.906 -0.4807 0.9785 -0.2622 6382TIP3 OH275719 11.659 6.293 11.042 -0.4134 0.3013 -0.1641 6382TIP3 H175720 11.619 6.206 11.050 -0.5740 0.4408 0.6883 6382TIP3 H275721 11.632 6.339 11.122 0.8716 0.6404 0.0900 6383TIP3 OH275722 9.995 11.545 1.927 -0.3700 -0.0246 0.4595 6383TIP3 H175723 10.045 11.489 1.987 -1.2944 -1.7119 -0.2811 6383TIP3 H275724 9.952 11.608 1.984 -0.1425 -0.7355 1.4572 6384TIP3 OH275725 8.084 9.419 12.679 -0.0345 0.1009 0.0432 6384TIP3 H175726 8.002 9.460 12.705 0.2339 1.2327 -0.8286 6384TIP3 H275727 8.065 9.325 12.681 -1.3975 0.3460 -0.3115 6385TIP3 OH275728 6.322 5.367 10.662 -0.2687 0.0268 -0.1680 6385TIP3 H175729 6.293 5.441 10.716 -0.7221 -0.5827 0.4413 6385TIP3 H275730 6.412 5.349 10.691 -0.1811 0.2975 -0.2717 6386TIP3 OH275731 5.695 8.085 11.449 -0.4637 -0.2895 0.0053 6386TIP3 H175732 5.699 8.088 11.545 -0.4442 -1.3384 0.0511 6386TIP3 H275733 5.673 7.994 11.429 3.4905 -1.1790 -1.1252 6387TIP3 OH275734 0.930 3.339 0.946 0.4422 -0.2262 -0.2628 6387TIP3 H175735 0.861 3.290 0.901 -0.3619 0.6477 -0.0035 6387TIP3 H275736 0.969 3.393 0.878 0.3503 -0.1430 -0.2491 6388TIP3 OH275737 11.320 2.170 11.069 0.2252 0.4550 -0.0150 6388TIP3 H175738 11.345 2.176 10.977 1.3015 0.1071 0.2376 6388TIP3 H275739 11.295 2.260 11.093 0.0896 0.5780 -0.6005 6389TIP3 OH275740 10.247 0.658 1.252 -0.6058 0.3142 0.0208 6389TIP3 H175741 10.211 0.743 1.229 -1.7240 -0.6604 -2.0458 6389TIP3 H275742 10.342 0.673 1.257 -0.6085 1.3521 -2.0342 6390TIP3 OH275743 10.000 5.880 10.219 -0.0850 -0.3661 -0.1408 6390TIP3 H175744 9.972 5.949 10.158 1.5871 -0.7883 -1.4743 6390TIP3 H275745 9.952 5.802 10.191 0.7670 -0.5868 -1.0223 6391TIP3 OH275746 4.021 0.827 12.236 0.0955 0.5964 0.4324 6391TIP3 H175747 4.014 0.732 12.231 0.5520 0.3559 3.0286 6391TIP3 H275748 4.092 0.849 12.176 -2.0603 -0.2542 -2.6776 6392TIP3 OH275749 1.893 10.295 12.220 -0.2389 -0.6676 -0.2496 6392TIP3 H175750 1.849 10.304 12.135 0.6057 3.0560 -0.4774 6392TIP3 H275751 1.822 10.295 12.284 -0.7834 0.7903 -0.8145 6393TIP3 OH275752 9.584 10.399 1.345 -0.3933 0.4204 -0.2397 6393TIP3 H175753 9.526 10.435 1.412 -1.9893 -0.7960 -0.9180 6393TIP3 H275754 9.583 10.463 1.274 1.2768 1.7002 0.7997 6394TIP3 OH275755 1.960 1.840 1.261 0.1074 -0.3091 0.8924 6394TIP3 H175756 2.042 1.889 1.250 0.2741 -0.3559 1.8583 6394TIP3 H275757 1.891 1.904 1.245 0.3294 0.1476 1.7002 6395TIP3 OH275758 1.702 9.961 8.495 0.6689 -0.0660 -0.7977 6395TIP3 H175759 1.634 9.903 8.460 0.4170 1.0190 -2.1868 6395TIP3 H275760 1.770 9.963 8.427 1.7424 -0.4893 0.2168 6396TIP3 OH275761 10.153 7.106 12.740 -0.0782 0.5897 0.1121 6396TIP3 H175762 10.116 7.046 12.805 0.1741 0.5179 0.1907 6396TIP3 H275763 10.141 7.061 12.656 -0.7210 0.8369 0.0678 6397TIP3 OH275764 11.740 1.454 12.991 0.1373 0.4263 0.3468 6397TIP3 H175765 11.733 1.453 12.896 -1.0117 -1.3029 0.3900 6397TIP3 H275766 11.815 1.397 13.010 1.6567 2.3812 0.4640 6398TIP3 OH275767 0.373 0.664 9.763 0.5335 -0.1456 -0.4412 6398TIP3 H175768 0.340 0.698 9.679 -0.2153 -1.5704 -0.7432 6398TIP3 H275769 0.442 0.726 9.788 2.1487 -0.7213 -3.0806 6399TIP3 OH275770 11.185 0.025 4.858 0.1067 0.1924 0.3139 6399TIP3 H175771 11.140 0.104 4.829 -3.0903 -0.9043 1.7968 6399TIP3 H275772 11.257 0.057 4.912 -1.0332 2.1269 0.7780 6400TIP3 OH275773 3.336 6.024 3.392 -0.1636 0.5493 -0.0201 6400TIP3 H175774 3.408 6.077 3.356 0.8203 -2.2295 -2.5429 6400TIP3 H275775 3.258 6.076 3.372 0.8908 2.3408 0.2182 6401TIP3 OH275776 7.353 8.485 11.935 -0.0636 -0.5344 0.0433 6401TIP3 H175777 7.368 8.402 11.891 -1.0997 -1.2142 0.9306 6401TIP3 H275778 7.260 8.502 11.924 -0.3285 -0.6562 1.8046 6402TIP3 OH275779 7.104 8.316 9.938 0.2152 -0.4310 -0.2139 6402TIP3 H175780 7.135 8.240 9.988 1.5174 0.5584 0.5572 6402TIP3 H275781 7.173 8.382 9.950 0.0922 0.2070 -2.5046 6403TIP3 OH275782 2.979 6.908 11.981 -0.3905 -0.1498 -0.0334 6403TIP3 H175783 3.041 6.917 12.053 0.2884 -0.0049 -0.6226 6403TIP3 H275784 3.024 6.852 11.917 -0.1042 1.4207 -1.2680 6404TIP3 OH275785 4.870 5.552 11.597 0.0664 0.1241 0.2691 6404TIP3 H175786 4.948 5.502 11.622 -0.1108 -0.6923 -0.7115 6404TIP3 H275787 4.808 5.485 11.567 0.5017 0.9832 -2.8977 6405TIP3 OH275788 4.474 11.524 10.400 -0.1945 0.0224 0.5675 6405TIP3 H175789 4.461 11.467 10.324 1.3575 -0.0065 0.2837 6405TIP3 H275790 4.433 11.477 10.473 1.3718 -1.6996 0.4223 6406TIP3 OH275791 2.022 9.730 8.557 0.2454 0.4387 0.1739 6406TIP3 H175792 2.077 9.809 8.561 0.3405 0.3565 0.4844 6406TIP3 H275793 1.949 9.755 8.500 0.5461 0.5847 -0.1531 6407TIP3 OH275794 11.338 8.928 10.597 0.1138 0.0741 0.2279 6407TIP3 H175795 11.298 8.971 10.522 0.0777 -0.4467 -0.0590 6407TIP3 H275796 11.269 8.925 10.663 0.3468 1.1305 0.5305 6408TIP3 OH275797 4.497 1.361 10.201 0.1279 -0.3109 0.2400 6408TIP3 H175798 4.454 1.303 10.138 1.1295 -1.9135 0.9783 6408TIP3 H275799 4.476 1.449 10.170 -0.0511 -1.0390 -1.8987 6409TIP3 OH275800 9.273 6.015 12.689 -0.3850 -0.3767 0.3757 6409TIP3 H175801 9.314 6.063 12.761 -0.4187 -0.7170 0.6230 6409TIP3 H275802 9.249 5.930 12.726 -0.3838 -0.5658 -0.0425 6410TIP3 OH275803 8.601 7.416 2.993 -0.4810 0.2712 0.0146 6410TIP3 H175804 8.506 7.424 3.003 -0.5971 1.3518 -1.6027 6410TIP3 H275805 8.637 7.494 3.036 -0.5527 1.3024 -1.6730 6411TIP3 OH275806 1.455 6.091 11.232 -0.5644 0.2829 -0.5220 6411TIP3 H175807 1.487 6.176 11.263 -0.8300 0.3579 -0.4440 6411TIP3 H275808 1.533 6.037 11.224 -0.5827 -0.1763 1.6172 6412TIP3 OH275809 8.313 11.087 1.476 -0.7411 -0.0631 -0.1690 6412TIP3 H175810 8.226 11.126 1.475 -0.1826 1.2417 -0.1467 6412TIP3 H275811 8.358 11.125 1.401 0.5491 1.1387 1.1328 6413TIP3 OH275812 7.769 7.196 4.258 -0.6138 0.1142 0.3545 6413TIP3 H175813 7.842 7.248 4.225 -1.5869 1.4957 0.2698 6413TIP3 H275814 7.800 7.162 4.342 0.0374 0.8781 0.4389 6414TIP3 OH275815 4.290 2.801 3.991 0.1881 0.5686 -0.4554 6414TIP3 H175816 4.260 2.725 4.041 0.1877 0.3059 -0.8515 6414TIP3 H275817 4.379 2.779 3.963 0.0161 0.5056 -0.9748 6415TIP3 OH275818 3.079 9.805 8.543 -0.8164 -0.4321 -0.2522 6415TIP3 H175819 3.008 9.862 8.512 0.4314 0.8094 -0.9682 6415TIP3 H275820 3.045 9.716 8.532 -1.5489 0.0508 -2.4177 6416TIP3 OH275821 11.158 6.769 3.072 -0.0774 -0.1154 0.1848 6416TIP3 H175822 11.252 6.778 3.087 -0.1554 1.9319 -0.1771 6416TIP3 H275823 11.144 6.806 2.984 -0.9226 -2.6632 -0.8527 6417TIP3 OH275824 5.832 11.228 11.513 0.3328 -0.1756 0.0037 6417TIP3 H175825 5.846 11.140 11.549 2.2831 -0.0775 -0.4226 6417TIP3 H275826 5.855 11.220 11.420 3.1466 1.3216 0.4852 6418TIP3 OH275827 8.886 8.151 0.360 -1.2914 -0.0919 -0.0923 6418TIP3 H175828 8.849 8.099 0.289 -1.2916 -1.1635 0.6499 6418TIP3 H275829 8.810 8.181 0.410 -1.2921 0.6577 -0.5426 6419TIP3 OH275830 8.178 9.608 9.529 0.4048 -0.2254 -0.4002 6419TIP3 H175831 8.204 9.527 9.485 1.2890 0.1587 -0.5978 6419TIP3 H275832 8.231 9.610 9.609 -0.1305 -0.1839 -0.0344 6420TIP3 OH275833 5.179 3.978 2.975 0.3431 -0.9206 0.2125 6420TIP3 H175834 5.106 4.024 3.016 -0.9107 -0.5452 -2.2570 6420TIP3 H275835 5.169 3.887 3.004 -1.1934 -0.9025 -0.1704 6421TIP3 OH275836 10.474 1.150 1.111 0.6440 0.6201 0.4818 6421TIP3 H175837 10.473 1.055 1.121 1.1325 0.6487 0.8399 6421TIP3 H275838 10.437 1.166 1.024 -1.2318 0.2121 1.1505 6422TIP3 OH275839 9.961 5.305 1.057 0.0506 0.4145 -0.4656 6422TIP3 H175840 9.880 5.287 1.011 -0.2773 2.3501 -0.7455 6422TIP3 H275841 9.947 5.274 1.146 -0.9963 0.7071 -0.5237 6423TIP3 OH275842 9.728 1.402 -0.008 0.0505 0.2801 -0.1839 6423TIP3 H175843 9.722 1.362 0.079 -1.1954 0.5769 -0.1060 6423TIP3 H275844 9.746 1.329 -0.067 0.7128 0.0485 0.3038 6424TIP3 OH275845 11.270 8.749 9.929 0.0126 0.5555 0.1941 6424TIP3 H175846 11.349 8.697 9.919 -0.5121 0.1110 -2.9230 6424TIP3 H275847 11.298 8.827 9.977 2.2596 0.2261 -0.4644 6425TIP3 OH275848 11.710 1.799 1.456 0.0216 0.7440 0.0358 6425TIP3 H175849 11.799 1.764 1.449 0.5661 1.7437 1.3568 6425TIP3 H275850 11.722 1.894 1.448 -0.3799 1.2430 3.8088 6426TIP3 OH275851 9.681 3.287 10.097 -0.0793 0.4640 0.2813 6426TIP3 H175852 9.730 3.363 10.129 0.4967 0.5309 -0.6960 6426TIP3 H275853 9.682 3.297 10.002 -0.1309 -0.6935 0.1426 6427TIP3 OH275854 8.431 2.525 12.782 0.1758 0.0383 -0.1378 6427TIP3 H175855 8.502 2.555 12.838 0.5292 -0.2785 -0.4176 6427TIP3 H275856 8.352 2.540 12.835 0.5602 -0.9290 0.7427 6428TIP3 OH275857 0.704 0.863 10.557 0.0129 -0.1183 -0.1832 6428TIP3 H175858 0.754 0.927 10.608 -0.9965 0.7106 -0.2024 6428TIP3 H275859 0.670 0.912 10.483 -1.0082 -0.5980 -0.0572 6429TIP3 OH275860 0.656 1.518 4.180 0.6367 -0.4328 -0.5223 6429TIP3 H175861 0.727 1.525 4.116 -0.2152 -1.3400 -1.6103 6429TIP3 H275862 0.700 1.499 4.263 1.6088 -2.2728 -1.4034 6430TIP3 OH275863 4.856 11.760 4.264 0.0175 -0.9958 -0.6244 6430TIP3 H175864 4.920 11.808 4.317 -0.7731 -0.5156 -0.0829 6430TIP3 H275865 4.832 11.685 4.318 -0.5456 -0.6844 -0.4369 6431TIP3 OH275866 2.171 10.179 1.884 -0.1464 -0.1364 -0.3484 6431TIP3 H175867 2.153 10.134 1.967 0.1064 -1.2075 -0.8576 6431TIP3 H275868 2.241 10.128 1.844 0.9235 1.3647 -0.4585 6432TIP3 OH275869 2.341 10.635 9.994 -0.0100 -0.2365 -0.6755 6432TIP3 H175870 2.248 10.623 9.974 -0.0425 -1.5659 0.2015 6432TIP3 H275871 2.367 10.555 10.039 2.1131 -0.8915 -2.8487 6433TIP3 OH275872 3.657 2.238 11.902 0.5656 0.2620 -0.0182 6433TIP3 H175873 3.728 2.226 11.966 1.0855 -0.2495 -0.6694 6433TIP3 H275874 3.698 2.289 11.832 -0.2654 1.6510 0.4766 6434TIP3 OH275875 11.219 2.971 11.851 -0.1169 0.1113 -0.3307 6434TIP3 H175876 11.248 3.061 11.869 2.3699 -0.8408 0.9300 6434TIP3 H275877 11.299 2.918 11.858 -1.3718 -2.1326 -1.7524 6435TIP3 OH275878 1.856 0.556 2.043 -0.3153 0.0952 -0.2006 6435TIP3 H175879 1.842 0.572 2.137 -2.5332 0.0100 -0.4689 6435TIP3 H275880 1.828 0.466 2.030 -1.4979 0.5762 -1.1831 6436TIP3 OH275881 8.865 1.015 10.648 0.4228 -0.4577 -0.1270 6436TIP3 H175882 8.904 1.094 10.610 -3.2500 -0.1837 -4.0618 6436TIP3 H275883 8.894 0.944 10.591 -1.9193 -0.7036 -1.1369 6437TIP3 OH275884 4.124 6.396 0.541 0.2737 0.1768 0.3721 6437TIP3 H175885 4.109 6.337 0.467 -2.2485 -0.5025 1.2934 6437TIP3 H275886 4.050 6.458 0.537 1.5850 1.8340 0.7831 6438TIP3 OH275887 11.007 6.612 3.818 -0.2861 -0.1232 0.2369 6438TIP3 H175888 11.064 6.684 3.846 0.2537 -0.3357 -0.2912 6438TIP3 H275889 10.976 6.638 3.731 -0.9030 -0.0688 0.4678 6439TIP3 OH275890 2.995 2.897 11.757 0.3501 0.4292 -0.2748 6439TIP3 H175891 3.038 2.917 11.674 0.8043 0.1858 -0.1014 6439TIP3 H275892 3.031 2.813 11.784 -1.3669 -0.5407 -0.8654 6440TIP3 OH275893 2.581 9.550 11.431 -0.7165 0.0489 -0.0966 6440TIP3 H175894 2.537 9.488 11.489 -0.1460 -0.3943 -0.1324 6440TIP3 H275895 2.673 9.546 11.456 -0.4914 -0.0064 -0.9068 6441TIP3 OH275896 1.310 11.014 8.845 -0.3503 -0.1835 -0.8306 6441TIP3 H175897 1.269 10.933 8.814 1.4191 -0.6284 -2.1609 6441TIP3 H275898 1.375 11.035 8.778 -0.6206 2.2572 -0.4157 6442TIP3 OH275899 3.675 8.114 2.764 0.3080 -0.4480 -0.0090 6442TIP3 H175900 3.751 8.060 2.784 0.7388 0.0723 -0.2342 6442TIP3 H275901 3.711 8.195 2.729 -0.3722 -0.4652 -0.7790 6443TIP3 OH275902 7.351 4.832 12.068 -0.2383 -0.1553 -0.4493 6443TIP3 H175903 7.406 4.823 12.146 -1.0475 -0.6462 0.0868 6443TIP3 H275904 7.265 4.798 12.096 -0.9661 1.1063 -1.0922 6444TIP3 OH275905 1.827 11.051 12.180 0.1900 -0.6840 -0.0764 6444TIP3 H175906 1.732 11.052 12.195 0.2807 -0.6999 0.5358 6444TIP3 H275907 1.839 10.986 12.111 -0.3221 -0.0541 -0.7784 6445TIP3 OH275908 5.336 3.806 0.263 0.3345 0.8403 0.3063 6445TIP3 H175909 5.312 3.743 0.196 -1.8809 0.9146 0.9694 6445TIP3 H275910 5.314 3.891 0.225 -0.2068 0.9337 0.8152 6446TIP3 OH275911 10.711 0.512 2.376 0.2782 0.0476 0.5115 6446TIP3 H175912 10.803 0.507 2.402 0.5245 -1.4664 -0.5419 6446TIP3 H275913 10.692 0.425 2.340 -1.1491 0.8106 -0.6453 6447TIP3 OH275914 2.927 10.510 8.642 -0.7158 0.1593 0.2771 6447TIP3 H175915 3.023 10.513 8.645 -0.7421 0.9670 0.6021 6447TIP3 H275916 2.899 10.562 8.717 -1.4126 -0.5588 0.5259 6448TIP3 OH275917 3.576 3.955 3.343 -0.4131 0.1828 0.1485 6448TIP3 H175918 3.620 4.037 3.324 -0.3762 -0.0877 -1.0419 6448TIP3 H275919 3.504 3.952 3.280 0.3614 -1.2878 -0.7135 6449TIP3 OH275920 11.001 4.073 12.918 0.4434 -0.0821 0.3177 6449TIP3 H175921 11.016 3.998 12.861 -0.5348 -0.8136 1.0028 6449TIP3 H275922 11.085 4.088 12.961 1.0730 0.1940 -0.9263 6450TIP3 OH275923 6.172 0.009 2.732 0.5226 -0.4670 0.5483 6450TIP3 H175924 6.224 0.078 2.772 0.5788 -0.5986 0.7029 6450TIP3 H275925 6.167 -0.059 2.799 0.1596 -0.4575 0.5324 6451TIP3 OH275926 5.651 6.000 3.990 0.8335 -0.0736 -0.1432 6451TIP3 H175927 5.712 6.001 4.064 -1.1319 2.8575 1.7041 6451TIP3 H275928 5.685 6.066 3.930 -0.7963 2.2828 1.3483 6452TIP3 OH275929 6.842 7.438 3.656 -0.4735 0.4062 0.4327 6452TIP3 H175930 6.870 7.384 3.730 0.0906 -1.5307 -1.1065 6452TIP3 H275931 6.803 7.515 3.696 -1.6980 -1.2977 2.7878 6453TIP3 OH275932 1.512 8.111 0.561 0.5829 0.2472 0.1556 6453TIP3 H175933 1.456 8.175 0.516 2.1052 -0.0907 -2.4101 6453TIP3 H275934 1.498 8.029 0.513 3.2301 0.1772 -0.6231 6454TIP3 OH275935 9.749 8.308 3.387 -0.0014 0.0457 -0.2384 6454TIP3 H175936 9.677 8.320 3.449 0.1039 0.3757 -0.1786 6454TIP3 H275937 9.792 8.227 3.415 0.8241 0.8531 0.8971 6455TIP3 OH275938 10.159 5.923 8.646 -0.2570 0.5056 -0.2435 6455TIP3 H175939 10.064 5.925 8.639 -0.2261 1.3273 -0.5071 6455TIP3 H275940 10.190 5.932 8.556 0.0677 1.4185 -0.0543 6456TIP3 OH275941 0.869 6.602 10.927 0.1569 -0.2345 -0.4804 6456TIP3 H175942 0.912 6.665 10.869 -0.9184 0.2228 -0.7954 6456TIP3 H275943 0.842 6.655 11.003 -1.2735 -0.1751 -1.0103 6457TIP3 OH275944 6.814 5.066 3.043 -0.5188 0.4063 0.4728 6457TIP3 H175945 6.892 5.103 3.083 -0.9408 2.5021 -0.4853 6457TIP3 H275946 6.834 5.064 2.949 -0.0973 -3.0139 0.5247 6458TIP3 OH275947 3.727 5.312 0.459 0.1178 -0.0337 0.4133 6458TIP3 H175948 3.704 5.274 0.544 -0.3396 1.9829 1.2563 6458TIP3 H275949 3.814 5.348 0.471 -0.0858 0.5615 0.1262 6459TIP3 OH275950 4.848 5.013 12.580 0.1885 0.5638 -0.0307 6459TIP3 H175951 4.930 5.056 12.601 0.9837 -0.3441 -1.1401 6459TIP3 H275952 4.784 5.084 12.573 1.3212 1.5159 -1.1184 6460TIP3 OH275953 9.262 10.303 0.288 -0.2340 0.5570 -0.0661 6460TIP3 H175954 9.222 10.265 0.210 -0.0862 0.2027 0.0276 6460TIP3 H275955 9.346 10.336 0.259 -0.1744 0.4160 -0.0542 6461TIP3 OH275956 8.956 3.884 1.511 -0.4802 0.6906 0.4303 6461TIP3 H175957 8.902 3.963 1.511 0.3349 1.4830 4.3863 6461TIP3 H275958 8.911 3.824 1.571 -2.2239 -2.9700 -4.0006 6462TIP3 OH275959 4.263 7.387 1.398 -0.4496 0.1785 0.0362 6462TIP3 H175960 4.270 7.481 1.383 1.1920 -0.0254 -0.6744 6462TIP3 H275961 4.228 7.378 1.487 0.2213 1.4436 0.4350 6463TIP3 OH275962 9.721 7.792 0.868 0.2095 0.3042 0.4756 6463TIP3 H175963 9.668 7.847 0.926 0.8863 -0.1363 1.5472 6463TIP3 H275964 9.695 7.702 0.890 -0.5871 0.1561 -0.9630 6464TIP3 OH275965 5.982 7.911 11.508 0.0792 0.0493 0.5047 6464TIP3 H175966 6.046 7.857 11.462 -0.4175 -1.5974 1.6630 6464TIP3 H275967 5.929 7.949 11.438 0.0944 -1.4152 -0.3626 6465TIP3 OH275968 5.346 8.213 12.694 0.8377 0.0763 0.7577 6465TIP3 H175969 5.400 8.239 12.769 0.9789 0.5090 0.5085 6465TIP3 H275970 5.307 8.129 12.721 1.4497 -0.1284 1.0298 6466TIP3 OH275971 2.133 0.166 8.955 -0.2839 0.1870 -0.3904 6466TIP3 H175972 2.182 0.165 8.873 1.6039 -0.7123 0.6882 6466TIP3 H275973 2.147 0.254 8.990 0.1045 0.1215 -0.3731 6467TIP3 OH275974 6.703 10.768 0.105 0.5651 1.0640 0.7664 6467TIP3 H175975 6.738 10.849 0.068 -0.7814 2.5501 2.5676 6467TIP3 H275976 6.692 10.786 0.198 -0.9858 -0.7364 0.9962 6468TIP3 OH275977 9.360 5.710 10.327 -0.2913 0.1017 0.1848 6468TIP3 H175978 9.401 5.705 10.413 0.3664 -0.5396 -0.1535 6468TIP3 H275979 9.268 5.688 10.342 -0.1617 -0.0860 0.7053 6469TIP3 OH275980 8.372 1.388 3.933 0.2014 -0.4550 -1.3972 6469TIP3 H175981 8.330 1.364 4.016 1.6632 0.4755 -0.3238 6469TIP3 H275982 8.321 1.343 3.866 -2.1846 0.2348 -0.1705 6470TIP3 OH275983 11.752 10.209 8.874 -0.0001 -0.1135 0.0956 6470TIP3 H175984 11.759 10.288 8.929 -0.2750 0.7183 -1.0340 6470TIP3 H275985 11.658 10.204 8.853 0.2098 -0.0015 -0.8899 6471TIP3 OH275986 8.983 8.319 9.223 0.3663 -0.5533 -0.7889 6471TIP3 H175987 9.026 8.341 9.140 3.3893 -2.1914 0.2127 6471TIP3 H275988 9.015 8.386 9.284 -1.9519 0.7266 -0.8601 6472TIP3 OH275989 4.023 2.740 3.118 0.4465 -0.3420 0.0846 6472TIP3 H175990 4.021 2.645 3.120 -2.5640 -0.4361 -1.1859 6472TIP3 H275991 3.995 2.763 3.029 0.3251 1.7255 0.5932 6473TIP3 OH275992 8.681 10.036 10.078 -0.0930 -0.1835 0.3253 6473TIP3 H175993 8.689 10.130 10.093 1.6657 0.2301 -2.3687 6473TIP3 H275994 8.591 10.014 10.102 -0.8888 2.4138 -0.0318 6474TIP3 OH275995 3.293 0.665 8.894 -0.1238 0.4231 0.0732 6474TIP3 H175996 3.364 0.689 8.835 0.8919 0.2851 1.2005 6474TIP3 H275997 3.243 0.599 8.846 1.4625 -0.6760 -0.1192 6475TIP3 OH275998 2.914 10.189 2.599 0.0449 -0.0793 0.2846 6475TIP3 H175999 2.997 10.206 2.643 0.4033 0.1238 -0.4511 6475TIP3 H276000 2.935 10.193 2.505 -0.9079 0.6200 0.0815 6476TIP3 OH276001 5.011 11.349 0.199 -0.1280 0.1825 0.2328 6476TIP3 H176002 5.056 11.431 0.219 0.2415 -0.5320 2.6964 6476TIP3 H276003 4.928 11.376 0.160 0.5334 1.6605 -0.2278 6477TIP3 OH276004 10.692 4.971 8.339 0.4238 -0.0946 -0.1387 6477TIP3 H176005 10.761 5.003 8.281 0.7130 0.5063 0.5257 6477TIP3 H276006 10.701 5.023 8.419 -0.5245 -0.3052 0.1240 6478TIP3 OH276007 6.585 11.221 2.124 -0.5051 0.0715 -0.0245 6478TIP3 H176008 6.627 11.253 2.204 -0.3292 1.6852 -0.7124 6478TIP3 H276009 6.654 11.173 2.078 -0.0593 0.7456 -0.0715 6479TIP3 OH276010 11.452 11.341 11.068 0.1421 -0.0672 -0.3577 6479TIP3 H176011 11.357 11.332 11.066 -0.0042 1.3550 -0.3801 6479TIP3 H276012 11.481 11.297 10.987 -0.3140 -2.0086 0.4699 6480TIP3 OH276013 1.066 5.372 8.851 0.2479 0.5502 0.2526 6480TIP3 H176014 1.069 5.451 8.796 -0.6295 0.7355 0.4477 6480TIP3 H276015 1.156 5.359 8.880 0.7514 0.4247 -1.2581 6481TIP3 OH276016 0.214 3.197 11.855 -0.4281 0.4027 0.0509 6481TIP3 H176017 0.129 3.202 11.811 0.4671 -1.5505 -2.1465 6481TIP3 H276018 0.277 3.191 11.783 1.4963 0.6994 1.6267 6482TIP3 OH276019 4.916 9.089 8.106 -0.1233 -0.2525 0.6578 6482TIP3 H176020 4.964 9.172 8.112 -1.7106 0.7712 -0.2856 6482TIP3 H276021 4.963 9.040 8.040 -1.5003 1.6157 -1.8807 6483TIP3 OH276022 5.264 8.611 3.991 -0.0848 0.1278 -0.0422 6483TIP3 H176023 5.344 8.580 4.033 -0.7755 0.8205 1.8734 6483TIP3 H276024 5.260 8.562 3.908 0.9591 -1.8139 0.9881 6484TIP3 OH276025 3.869 9.458 10.181 -0.0975 0.1638 -1.5285 6484TIP3 H176026 3.788 9.437 10.227 -1.3665 1.4573 -3.0246 6484TIP3 H276027 3.841 9.469 10.090 1.9164 -0.1083 -2.2188 6485TIP3 OH276028 5.479 6.066 12.114 0.3661 0.1131 -0.1188 6485TIP3 H176029 5.552 6.128 12.126 1.0395 -0.5999 -0.4239 6485TIP3 H276030 5.476 6.051 12.020 -0.4723 0.4706 -0.1530 6486TIP3 OH276031 3.454 5.314 4.187 0.0641 -0.1239 -0.3397 6486TIP3 H176032 3.487 5.227 4.164 1.7129 0.2197 0.5754 6486TIP3 H276033 3.365 5.298 4.219 0.1913 -1.4160 -0.5768 6487TIP3 OH276034 1.583 11.346 2.829 -0.3665 0.0110 0.2291 6487TIP3 H176035 1.648 11.365 2.897 2.4067 -2.7997 -1.3693 6487TIP3 H276036 1.521 11.288 2.872 1.3793 -1.7823 0.4864 6488TIP3 OH276037 9.651 8.726 8.115 -0.2124 -0.3754 -0.5541 6488TIP3 H176038 9.649 8.748 8.022 0.0957 1.2798 -0.2102 6488TIP3 H276039 9.657 8.811 8.160 0.1695 -1.1531 0.9584 6489TIP3 OH276040 4.081 9.371 1.977 -0.1959 -0.5177 -0.4184 6489TIP3 H176041 4.111 9.445 2.029 1.3417 -1.5492 0.2575 6489TIP3 H276042 4.095 9.397 1.886 -0.5092 0.3471 -0.2194 6490TIP3 OH276043 11.156 1.411 12.247 -0.3994 -0.1960 -0.6300 6490TIP3 H176044 11.068 1.380 12.271 -0.8007 0.9371 -0.5866 6490TIP3 H276045 11.214 1.374 12.313 -1.1100 0.5571 0.4499 6491TIP3 OH276046 2.636 1.823 0.417 0.4315 -0.4642 -0.4910 6491TIP3 H176047 2.556 1.809 0.365 -0.6274 1.8514 0.3556 6491TIP3 H276048 2.611 1.800 0.506 1.2429 -1.3404 -0.4869 6492TIP3 OH276049 6.586 2.247 11.263 -0.2363 0.1507 -0.3474 6492TIP3 H176050 6.527 2.177 11.238 -0.2180 -0.4712 1.2880 6492TIP3 H276051 6.573 2.314 11.195 -0.9054 -1.0330 -1.4310 6493TIP3 OH276052 1.670 3.804 10.820 -0.4685 -0.2742 -0.1262 6493TIP3 H176053 1.588 3.813 10.771 -1.7399 2.0670 2.1639 6493TIP3 H276054 1.705 3.719 10.792 -1.4501 0.4761 -4.3274 6494TIP3 OH276055 3.049 5.974 4.028 0.3323 -0.3657 -0.8781 6494TIP3 H176056 3.102 6.048 4.059 0.4379 -0.7578 -0.0972 6494TIP3 H276057 3.111 5.916 3.985 1.4253 -2.7413 3.3459 6495TIP3 OH276058 10.895 2.998 11.417 0.0901 -0.1693 0.0240 6495TIP3 H176059 10.933 3.058 11.482 -0.8443 0.6369 -0.1548 6495TIP3 H276060 10.964 2.989 11.351 0.7268 -0.3244 0.6879 6496TIP3 OH276061 7.126 5.994 3.048 -0.0028 -0.2820 0.1442 6496TIP3 H176062 7.144 6.080 3.085 -0.9057 -0.9215 2.2705 6496TIP3 H276063 7.085 5.945 3.120 0.1568 -2.3746 -1.0879 6497TIP3 OH276064 0.296 9.780 2.486 -0.3854 0.3542 0.0736 6497TIP3 H176065 0.292 9.711 2.421 3.3679 -0.2590 0.2813 6497TIP3 H276066 0.281 9.736 2.569 -1.5431 0.4855 -0.0506 6498TIP3 OH276067 3.810 11.749 8.266 0.0946 -0.0491 -0.4713 6498TIP3 H176068 3.881 11.724 8.325 -1.2542 2.2680 2.4294 6498TIP3 H276069 3.741 11.685 8.283 -0.4039 0.7829 0.8453 6499TIP3 OH276070 4.855 7.811 12.398 0.1044 -0.3246 -0.2943 6499TIP3 H176071 4.820 7.756 12.328 3.3994 -1.2436 -1.4242 6499TIP3 H276072 4.836 7.900 12.371 0.0478 -0.7221 -1.6089 6500TIP3 OH276073 6.063 8.086 7.913 0.1925 0.1950 -0.5788 6500TIP3 H176074 6.130 8.061 7.976 0.2893 -0.0716 -0.7874 6500TIP3 H276075 6.086 8.175 7.887 0.0247 0.3877 -0.0718 6501TIP3 OH276076 6.296 8.406 2.626 0.2202 0.0978 -0.8719 6501TIP3 H176077 6.207 8.440 2.635 0.1838 -0.2183 0.0752 6501TIP3 H276078 6.285 8.312 2.612 0.4093 -0.1666 0.5358 6502TIP3 OH276079 4.745 8.192 1.055 -0.0869 -0.3951 -0.0566 6502TIP3 H176080 4.771 8.211 0.965 -0.7379 -1.2953 -0.4550 6502TIP3 H276081 4.826 8.202 1.106 0.3435 -0.1199 -0.7786 6503TIP3 OH276082 11.620 1.088 2.082 -0.2730 0.1082 0.0223 6503TIP3 H176083 11.704 1.042 2.082 -0.8319 -0.9872 -1.5071 6503TIP3 H276084 11.559 1.026 2.123 -0.7689 0.0084 -0.8544 6504TIP3 OH276085 8.963 3.950 0.511 -0.1235 0.4723 0.7259 6504TIP3 H176086 8.981 3.954 0.417 0.6145 -1.0362 0.7838 6504TIP3 H276087 8.870 3.927 0.517 -0.1464 0.4707 0.3661 6505TIP3 OH276088 4.842 0.191 0.296 0.2717 -0.2402 -0.2055 6505TIP3 H176089 4.849 0.151 0.383 1.1159 -0.8368 -0.5286 6505TIP3 H276090 4.931 0.185 0.260 -0.1256 -0.2535 -1.2154 6506TIP3 OH276091 1.899 11.026 9.906 0.4379 -0.1481 0.1342 6506TIP3 H176092 1.916 11.119 9.890 -1.3872 0.3052 0.6881 6506TIP3 H276093 1.929 10.983 9.825 -0.5515 1.1494 -0.9727 6507TIP3 OH276094 11.228 0.964 3.330 0.8632 0.3056 -0.2057 6507TIP3 H176095 11.268 1.008 3.255 -1.6593 1.0053 -1.2356 6507TIP3 H276096 11.180 0.891 3.293 0.1812 0.2087 0.8219 6508TIP3 OH276097 3.353 0.304 0.734 0.1236 0.5221 0.4280 6508TIP3 H176098 3.354 0.335 0.825 0.4930 -0.0887 0.6417 6508TIP3 H276099 3.403 0.222 0.737 -1.3843 -0.4345 0.0044 6509TIP3 OH276100 6.017 6.843 3.571 -0.0844 0.2157 0.0997 6509TIP3 H176101 5.997 6.870 3.661 2.7133 -0.1410 0.9270 6509TIP3 H276102 6.082 6.906 3.541 -0.0807 -0.3975 -1.2312 6510TIP3 OH276103 4.034 5.855 9.737 0.0307 0.4718 -0.0286 6510TIP3 H176104 3.963 5.830 9.796 -1.6408 0.7953 -1.7903 6510TIP3 H276105 4.013 5.945 9.712 0.6674 0.3344 -1.1056 6511TIP3 OH276106 3.704 7.870 10.230 -0.1663 0.1506 -0.2451 6511TIP3 H176107 3.772 7.812 10.266 -0.8090 0.1599 1.0292 6511TIP3 H276108 3.623 7.820 10.236 -0.6028 0.8739 0.1437 6512TIP3 OH276109 7.929 4.006 12.271 -0.1831 0.4224 0.0434 6512TIP3 H176110 7.845 3.976 12.307 -0.2862 0.2100 -0.3715 6512TIP3 H276111 7.956 3.935 12.212 0.6140 0.1789 0.6770 6513TIP3 OH276112 11.009 11.804 3.685 -0.0095 -0.3235 -0.1724 6513TIP3 H176113 11.060 11.859 3.744 0.4721 0.6768 -1.4707 6513TIP3 H276114 10.938 11.769 3.739 1.8416 -1.5469 1.6315 6514TIP3 OH276115 6.483 6.420 10.069 0.0996 -0.1531 -0.1772 6514TIP3 H176116 6.477 6.386 9.980 0.5012 -0.2937 -0.1535 6514TIP3 H276117 6.559 6.376 10.106 0.3876 0.4674 -0.0120 6515TIP3 OH276118 8.374 1.230 11.192 -0.0242 -0.2429 -0.0825 6515TIP3 H176119 8.455 1.280 11.199 0.6080 -1.2666 0.0104 6515TIP3 H276120 8.354 1.229 11.098 -0.0334 0.1681 -0.0848 6516TIP3 OH276121 7.326 5.052 3.113 -0.2161 0.0944 -0.5621 6516TIP3 H176122 7.305 4.959 3.120 1.1020 -0.1499 0.7018 6516TIP3 H276123 7.406 5.055 3.062 -0.0954 0.5043 -0.3585 6517TIP3 OH276124 6.578 7.379 11.681 0.1865 -1.0120 0.0137 6517TIP3 H176125 6.539 7.406 11.764 1.6404 -1.3159 0.8269 6517TIP3 H276126 6.611 7.460 11.642 0.1487 -0.9661 0.0775 6518TIP3 OH276127 7.412 9.700 1.872 0.4763 0.2300 0.3540 6518TIP3 H176128 7.378 9.789 1.884 2.7881 1.4644 -1.3297 6518TIP3 H276129 7.368 9.667 1.793 0.2118 0.1932 0.5160 6519TIP3 OH276130 4.402 1.801 11.222 -0.0374 -0.0934 0.1250 6519TIP3 H176131 4.374 1.788 11.312 0.3217 1.6877 0.5317 6519TIP3 H276132 4.336 1.858 11.183 1.5867 2.1209 0.3783 6520TIP3 OH276133 8.978 10.401 12.121 0.2420 -0.5991 0.1969 6520TIP3 H176134 9.052 10.377 12.176 0.7030 -0.0771 -0.1844 6520TIP3 H276135 8.903 10.404 12.182 0.2264 -2.5479 0.3156 6521TIP3 OH276136 0.426 3.815 3.571 -0.1460 0.0686 -0.1134 6521TIP3 H176137 0.430 3.728 3.532 0.3278 0.3876 -0.8231 6521TIP3 H276138 0.395 3.801 3.660 0.2283 -0.8550 -0.1165 6522TIP3 OH276139 11.616 0.917 12.335 -0.4297 0.0939 -0.1857 6522TIP3 H176140 11.690 0.922 12.394 0.2073 -0.7214 -0.8875 6522TIP3 H276141 11.571 0.836 12.359 -1.1102 0.5943 0.2504 6523TIP3 OH276142 5.540 1.756 11.051 -0.1099 -0.0705 -0.0763 6523TIP3 H176143 5.597 1.820 11.007 -1.1006 1.5341 0.9018 6523TIP3 H276144 5.460 1.755 10.999 -0.4858 0.2712 0.4811 6524TIP3 OH276145 0.449 7.085 3.354 0.1595 -0.0299 0.0090 6524TIP3 H176146 0.384 7.094 3.424 -0.4634 -1.1652 -0.4139 6524TIP3 H276147 0.400 7.057 3.278 1.2643 -2.0645 -0.0240 6525TIP3 OH276148 6.178 2.365 8.389 -0.5731 0.2907 0.4010 6525TIP3 H176149 6.134 2.339 8.309 0.0555 -0.2117 0.2090 6525TIP3 H276150 6.209 2.454 8.372 -0.6506 0.2745 0.1732 6526TIP3 OH276151 11.819 1.717 4.841 -0.0150 -0.3005 -0.8052 6526TIP3 H176152 11.890 1.752 4.896 -0.7420 1.3446 -0.8416 6526TIP3 H276153 11.822 1.623 4.855 2.0404 -0.2500 -0.6438 6527TIP3 OH276154 1.270 9.978 2.934 -0.1156 -0.1585 0.2638 6527TIP3 H176155 1.179 9.987 2.906 -0.8390 -0.9679 2.2212 6527TIP3 H276156 1.310 9.922 2.868 -2.1214 -3.2058 1.4111 6528TIP3 OH276157 3.787 2.933 2.548 -0.4791 -0.1604 -0.2816 6528TIP3 H176158 3.756 2.848 2.577 -1.5679 0.4236 0.3420 6528TIP3 H276159 3.819 2.919 2.459 -3.3892 -0.6555 -1.3578 6529TIP3 OH276160 3.679 8.200 9.072 -0.3419 -0.0570 -0.0317 6529TIP3 H176161 3.709 8.109 9.070 -3.6505 -1.2704 -0.0622 6529TIP3 H276162 3.725 8.238 9.147 -0.2537 -2.3096 1.1604 6530TIP3 OH276163 10.268 7.700 11.681 -0.3605 0.6160 0.0638 6530TIP3 H176164 10.290 7.612 11.651 1.0932 0.1706 2.2225 6530TIP3 H276165 10.172 7.704 11.677 -0.4098 -0.8225 -0.6864 6531TIP3 OH276166 3.673 6.680 4.174 -0.1528 -0.3228 0.0840 6531TIP3 H176167 3.764 6.657 4.154 0.0215 0.4848 -0.0957 6531TIP3 H276168 3.676 6.714 4.263 -0.2214 -0.0175 -0.0268 6532TIP3 OH276169 0.579 6.110 10.005 -0.2309 0.2932 0.3054 6532TIP3 H176170 0.565 6.017 10.020 0.3626 0.4814 2.2143 6532TIP3 H276171 0.581 6.119 9.909 0.0145 -1.6904 0.0944 6533TIP3 OH276172 1.603 0.251 2.625 -1.0655 -0.2530 0.2773 6533TIP3 H176173 1.609 0.176 2.566 1.0519 -0.6933 0.9366 6533TIP3 H276174 1.677 0.239 2.685 -2.0323 1.1672 1.8340 6534TIP3 OH276175 6.801 1.201 1.603 0.2741 -0.2588 -0.4058 6534TIP3 H176176 6.715 1.240 1.585 1.7757 3.3819 -0.6865 6534TIP3 H276177 6.802 1.191 1.698 -0.9952 -1.9513 -0.5236 6535TIP3 OH276178 8.976 9.393 11.656 -0.0149 -0.1034 -0.2081 6535TIP3 H176179 9.003 9.307 11.626 -0.4702 -0.2423 -0.2237 6535TIP3 H276180 8.961 9.443 11.575 1.0904 0.2634 -0.1999 6536TIP3 OH276181 3.725 7.179 3.723 -0.0676 -0.1292 0.0270 6536TIP3 H176182 3.708 7.098 3.675 0.4771 -0.1543 -0.1302 6536TIP3 H276183 3.683 7.248 3.670 0.1242 -0.2155 -0.2408 6537TIP3 OH276184 3.718 0.065 9.654 0.1038 0.0785 -0.2754 6537TIP3 H176185 3.673 0.003 9.597 1.0027 0.0171 -0.9424 6537TIP3 H276186 3.648 0.116 9.694 -0.5808 -0.4150 -0.8277 6538TIP3 OH276187 5.839 7.448 3.352 0.0160 -0.0661 -0.7180 6538TIP3 H176188 5.820 7.363 3.392 0.1415 -0.0793 -0.6872 6538TIP3 H276189 5.773 7.456 3.283 -1.1090 0.5898 0.3975 6539TIP3 OH276190 5.547 6.451 0.521 0.7643 -0.1618 0.0655 6539TIP3 H176191 5.467 6.497 0.548 1.0411 0.0009 0.6237 6539TIP3 H276192 5.516 6.382 0.462 0.2672 0.2458 -0.1601 6540TIP3 OH276193 2.500 6.622 1.627 0.1238 0.3085 0.1052 6540TIP3 H176194 2.541 6.549 1.580 2.0996 0.6427 1.2100 6540TIP3 H276195 2.427 6.582 1.675 0.3481 -0.6785 -0.3584 6541TIP3 OH276196 4.795 11.320 0.784 0.3910 0.0662 0.2873 6541TIP3 H176197 4.718 11.361 0.822 -0.0477 -1.0991 0.6791 6541TIP3 H276198 4.835 11.271 0.856 2.2892 1.7391 0.4465 6542TIP3 OH276199 9.281 11.680 11.602 0.0338 0.0603 0.0762 6542TIP3 H176200 9.260 11.770 11.624 1.5927 0.1201 1.5307 6542TIP3 H276201 9.335 11.649 11.674 1.2483 -1.3995 -1.3707 6543TIP3 OH276202 4.192 11.380 8.382 0.3288 0.2542 -0.1606 6543TIP3 H176203 4.144 11.425 8.314 1.5474 2.4191 0.3155 6543TIP3 H276204 4.242 11.312 8.336 0.3635 1.0213 -1.2688 6544TIP3 OH276205 1.516 7.290 4.474 0.2998 -0.0955 0.2945 6544TIP3 H176206 1.577 7.275 4.546 -0.8444 0.2224 1.3621 6544TIP3 H276207 1.498 7.384 4.477 1.0015 0.1070 -1.0590 6545TIP3 OH276208 11.560 2.253 1.802 -0.1126 -0.9194 0.8765 6545TIP3 H176209 11.502 2.204 1.860 -2.9132 -0.1397 -1.0122 6545TIP3 H276210 11.516 2.250 1.717 1.4761 1.7001 -0.1535 6546TIP3 OH276211 10.655 0.531 10.038 -0.1869 -0.0690 0.0667 6546TIP3 H176212 10.663 0.612 9.989 1.3789 -0.6204 -0.6459 6546TIP3 H276213 10.648 0.559 10.129 -0.6991 0.8865 -0.2506 6547TIP3 OH276214 10.711 8.632 3.934 -0.0183 -0.4884 0.1901 6547TIP3 H176215 10.773 8.585 3.879 -1.7268 -2.6087 -0.0472 6547TIP3 H276216 10.735 8.724 3.923 0.8686 -0.9475 -2.6658 6548TIP3 OH276217 0.249 7.563 9.966 0.1124 0.2439 0.9109 6548TIP3 H176218 0.254 7.617 10.045 0.2512 0.9584 0.4216 6548TIP3 H276219 0.179 7.602 9.914 2.3127 2.0534 -0.9475 6549TIP3 OH276220 11.310 10.906 0.274 0.0952 0.1521 -0.3248 6549TIP3 H176221 11.348 10.819 0.285 0.1648 0.2161 -0.0285 6549TIP3 H276222 11.258 10.901 0.194 2.5268 0.6761 -2.0520 6550TIP3 OH276223 1.422 4.955 9.317 0.0210 -0.7323 -0.0640 6550TIP3 H176224 1.349 5.005 9.355 -1.8756 -1.2204 -2.7715 6550TIP3 H276225 1.432 4.880 9.374 -0.9233 -0.1231 0.9409 6551TIP3 OH276226 2.015 5.775 0.691 0.4989 0.1430 -0.3732 6551TIP3 H176227 2.057 5.816 0.615 -0.0047 0.5927 -0.4150 6551TIP3 H276228 2.087 5.735 0.740 0.8332 -0.1240 -1.0706 6552TIP3 OH276229 11.741 1.858 3.200 -0.1153 0.2283 0.1638 6552TIP3 H176230 11.819 1.842 3.253 0.0603 -0.5552 -0.3244 6552TIP3 H276231 11.667 1.843 3.260 0.0926 0.0455 0.3733 6553TIP3 OH276232 2.322 6.953 8.609 0.2088 0.5920 -0.8832 6553TIP3 H176233 2.260 7.007 8.560 1.1110 1.0480 -1.5616 6553TIP3 H276234 2.395 7.012 8.629 0.7003 -0.0835 -0.6430 6554TIP3 OH276235 5.534 5.254 3.693 0.0213 0.8295 0.5133 6554TIP3 H176236 5.451 5.228 3.732 0.3313 -1.3840 -0.1921 6554TIP3 H276237 5.523 5.347 3.673 -2.7935 0.2864 -0.8347 6555TIP3 OH276238 10.297 5.892 8.872 -0.0107 0.4728 -0.3801 6555TIP3 H176239 10.374 5.893 8.816 -0.5389 4.2701 -1.3408 6555TIP3 H276240 10.224 5.874 8.813 -0.1400 -0.1267 -0.0389 6556TIP3 OH276241 9.000 2.560 11.272 -0.3362 0.3026 0.3069 6556TIP3 H176242 9.026 2.615 11.346 -0.1012 -1.0895 1.2901 6556TIP3 H276243 8.932 2.611 11.227 -0.2732 1.2966 1.3053 6557TIP3 OH276244 5.699 9.742 4.780 -0.3398 0.5290 0.1392 6557TIP3 H176245 5.659 9.780 4.858 1.5837 1.3209 0.8130 6557TIP3 H276246 5.772 9.801 4.760 -0.9585 0.5240 -2.4690 6558TIP3 OH276247 7.707 6.880 0.347 0.3333 -0.2766 -0.1693 6558TIP3 H176248 7.672 6.839 0.267 -2.3653 -1.1850 1.3313 6558TIP3 H276249 7.742 6.807 0.398 1.5716 0.2299 -0.2675 6559TIP3 OH276250 8.801 4.000 8.993 0.0757 0.0911 0.1228 6559TIP3 H176251 8.732 3.994 8.927 2.0876 -0.6682 -2.0590 6559TIP3 H276252 8.767 3.950 9.067 -0.4573 -3.1896 -2.1156 6560TIP3 OH276253 6.634 4.386 8.845 -0.0037 -0.6290 -0.2802 6560TIP3 H176254 6.541 4.369 8.834 -0.5333 0.8641 1.5067 6560TIP3 H276255 6.677 4.326 8.783 -2.0706 -2.0717 -0.3984 6561TIP3 OH276256 2.561 8.848 10.094 0.0702 0.3612 -0.1271 6561TIP3 H176257 2.631 8.909 10.069 0.7081 -1.2703 -2.6305 6561TIP3 H276258 2.583 8.767 10.049 -2.6534 -0.6798 0.2631 6562TIP3 OH276259 2.481 5.333 2.740 0.1270 0.6265 0.3255 6562TIP3 H176260 2.407 5.318 2.681 0.8667 0.9871 -0.7457 6562TIP3 H276261 2.446 5.389 2.809 -0.5086 1.1252 -0.3846 6563TIP3 OH276262 10.698 1.577 10.690 -0.0174 0.0894 0.4235 6563TIP3 H176263 10.731 1.661 10.722 0.8309 -0.9671 2.5546 6563TIP3 H276264 10.603 1.589 10.686 0.0667 1.0496 1.0397 6564TIP3 OH276265 0.829 1.062 4.485 -0.2656 -0.5344 0.0474 6564TIP3 H176266 0.902 1.053 4.547 1.0419 1.1362 -1.1391 6564TIP3 H276267 0.780 1.137 4.517 -0.0552 -0.1752 -0.4457 6565TIP3 OH276268 6.323 6.626 12.961 -0.2948 -0.4312 -0.0600 6565TIP3 H176269 6.318 6.681 12.883 0.7444 -1.6601 -1.0412 6565TIP3 H276270 6.252 6.563 12.950 -1.0339 0.2372 0.7134 6566TIP3 OH276271 7.411 6.865 9.356 -0.0144 0.2039 0.2605 6566TIP3 H176272 7.490 6.826 9.394 -0.4797 0.2110 1.2924 6566TIP3 H276273 7.444 6.932 9.296 0.8174 -2.1606 -2.0849 6567TIP3 OH276274 0.891 8.047 3.449 -0.7513 -0.3526 -0.1479 6567TIP3 H176275 0.964 8.006 3.496 -0.4139 0.3689 -0.0228 6567TIP3 H276276 0.933 8.094 3.376 -0.9576 0.9881 0.5649 6568TIP3 OH276277 4.274 8.996 0.075 -0.0158 -0.4857 0.0504 6568TIP3 H176278 4.358 9.029 0.105 -0.3983 2.4022 -1.6458 6568TIP3 H276279 4.295 8.935 0.004 0.6827 1.1363 -1.1871 6569TIP3 OH276280 8.810 3.870 3.371 -0.4227 0.4524 0.1618 6569TIP3 H176281 8.819 3.961 3.400 -0.1522 0.5641 -0.2692 6569TIP3 H276282 8.839 3.871 3.280 1.3856 -0.4285 0.6979 6570TIP3 OH276283 4.465 9.199 2.670 0.1705 -0.3173 0.1696 6570TIP3 H176284 4.513 9.237 2.597 1.5892 -0.3386 1.0543 6570TIP3 H276285 4.526 9.203 2.744 -1.0003 -0.8549 1.2089 6571TIP3 OH276286 2.450 4.263 9.734 0.2716 0.5315 0.0945 6571TIP3 H176287 2.410 4.347 9.758 -2.1038 -0.0379 -1.5310 6571TIP3 H276288 2.425 4.204 9.805 -2.9771 -0.0922 -1.4013 6572TIP3 OH276289 1.658 9.909 0.053 -0.6870 0.8198 0.3376 6572TIP3 H176290 1.580 9.855 0.063 -1.1285 0.9351 -1.8455 6572TIP3 H276291 1.693 9.884 -0.033 2.7007 -0.4753 1.9211 6573TIP3 OH276292 4.856 2.780 2.484 0.2741 -0.6658 0.2489 6573TIP3 H176293 4.947 2.804 2.503 0.4453 -1.3507 0.3198 6573TIP3 H276294 4.861 2.731 2.402 -0.1432 0.0241 -0.1989 6574TIP3 OH276295 9.738 10.192 3.810 -0.5315 -0.3087 0.3072 6574TIP3 H176296 9.681 10.120 3.838 -0.2079 -0.5090 0.4486 6574TIP3 H276297 9.817 10.149 3.778 0.2917 0.0368 1.8098 6575TIP3 OH276298 8.844 5.490 0.208 -0.4987 -0.3295 -0.2541 6575TIP3 H176299 8.823 5.402 0.240 1.9684 -1.2971 -1.0643 6575TIP3 H276300 8.814 5.548 0.278 2.5734 -2.1760 2.9165 6576TIP3 OH276301 6.995 5.141 1.085 0.1368 -0.8525 -0.5337 6576TIP3 H176302 7.006 5.085 1.008 2.7783 -0.5638 -0.4379 6576TIP3 H276303 7.022 5.228 1.056 -0.2405 -0.4292 0.3556 6577TIP3 OH276304 11.843 3.278 10.947 -0.2072 -0.7378 0.8594 6577TIP3 H176305 11.781 3.264 10.875 -0.4453 -1.1687 1.1462 6577TIP3 H276306 11.788 3.291 11.024 -0.0060 1.5769 0.6741 6578TIP3 OH276307 9.648 5.496 11.813 -0.1021 0.3733 -0.5487 6578TIP3 H176308 9.617 5.536 11.894 -0.4877 -0.8493 -0.0587 6578TIP3 H276309 9.607 5.547 11.744 -1.0427 0.4676 0.0542 6579TIP3 OH276310 2.925 8.104 1.581 0.2426 0.3284 -0.0755 6579TIP3 H176311 2.932 8.185 1.631 -0.3016 0.2881 0.0634 6579TIP3 H276312 2.927 8.035 1.647 3.5113 0.0360 -0.2970 6580TIP3 OH276313 7.347 7.421 4.761 -0.3065 -0.0367 0.0845 6580TIP3 H176314 7.326 7.422 4.668 -1.2996 -0.6928 0.2897 6580TIP3 H276315 7.284 7.361 4.800 0.7581 -0.5951 1.0313 6581TIP3 OH276316 1.768 9.898 8.765 0.4030 0.1299 -0.2111 6581TIP3 H176317 1.772 9.919 8.672 2.4340 1.4105 0.0970 6581TIP3 H276318 1.757 9.982 8.808 -2.8450 -0.6149 0.7134 6582TIP3 OH276319 7.760 4.781 3.389 -0.2370 0.4523 -0.2826 6582TIP3 H176320 7.829 4.716 3.378 0.0393 0.9424 -1.7271 6582TIP3 H276321 7.701 4.743 3.453 0.3140 -0.8849 -0.5303 6583TIP3 OH276322 7.277 4.773 9.383 0.0333 -0.8807 0.1584 6583TIP3 H176323 7.361 4.814 9.404 -1.9350 4.1374 -0.3229 6583TIP3 H276324 7.221 4.795 9.457 -1.9528 0.0634 -1.5158 6584TIP3 OH276325 2.646 2.775 12.136 -0.0320 0.3283 0.6572 6584TIP3 H176326 2.737 2.801 12.119 -0.1093 0.5034 0.5043 6584TIP3 H276327 2.626 2.813 12.221 -0.6926 2.2564 -0.3030 6585TIP3 OH276328 5.596 3.253 2.895 0.3109 -0.3137 0.1514 6585TIP3 H176329 5.574 3.298 2.814 -0.4403 -0.9996 -0.0355 6585TIP3 H276330 5.527 3.280 2.957 -1.8015 -3.2535 -0.7152 6586TIP3 OH276331 11.508 5.679 12.537 -0.1728 0.2776 -0.2720 6586TIP3 H176332 11.495 5.755 12.480 -1.0492 0.1268 -0.2839 6586TIP3 H276333 11.426 5.630 12.531 0.3979 -0.6944 -0.2959 6587TIP3 OH276334 8.802 3.065 10.663 0.2759 -0.1894 0.3081 6587TIP3 H176335 8.738 3.052 10.733 0.9357 -0.0977 0.9345 6587TIP3 H276336 8.816 3.160 10.662 -0.3287 -0.0967 -0.4943 6588TIP3 OH276337 11.489 5.539 11.652 -0.2533 0.6178 1.1001 6588TIP3 H176338 11.436 5.471 11.610 -2.3007 1.4603 2.1264 6588TIP3 H276339 11.524 5.497 11.730 2.1059 -0.4395 -0.4388 6589TIP3 OH276340 0.489 3.211 4.443 0.0926 -0.1026 0.3891 6589TIP3 H176341 0.453 3.234 4.528 1.2836 0.0523 0.8671 6589TIP3 H276342 0.505 3.295 4.400 -0.0545 -0.1659 0.2099 6590TIP3 OH276343 5.701 3.253 11.935 -0.1475 0.1337 -0.1555 6590TIP3 H176344 5.625 3.200 11.962 -1.2834 1.3633 -0.8312 6590TIP3 H276345 5.768 3.188 11.911 -0.6602 -0.9758 1.2911 6591TIP3 OH276346 5.689 6.834 1.070 0.1450 0.1905 0.4043 6591TIP3 H176347 5.663 6.761 1.127 0.9763 -0.5111 -0.0974 6591TIP3 H276348 5.672 6.912 1.123 -0.0176 -0.4002 1.2467 6592TIP3 OH276349 5.385 11.713 9.850 -0.5264 0.4770 -0.3649 6592TIP3 H176350 5.480 11.698 9.858 -0.7937 -0.6247 1.7890 6592TIP3 H276351 5.370 11.796 9.894 -0.7050 -0.1184 0.7426 6593TIP3 OH276352 2.900 7.235 11.050 0.1132 -0.7076 0.7992 6593TIP3 H176353 2.873 7.266 10.964 2.5752 0.9656 0.5252 6593TIP3 H276354 2.890 7.140 11.045 -1.6706 -0.5186 -0.5825 6594TIP3 OH276355 0.353 7.922 2.517 0.0956 -0.1083 -0.3995 6594TIP3 H176356 0.409 7.988 2.476 0.0855 -0.2119 -0.5838 6594TIP3 H276357 0.324 7.867 2.444 -2.4464 1.5236 -0.7537 6595TIP3 OH276358 6.121 3.721 3.838 0.7453 -0.5003 -0.6283 6595TIP3 H176359 6.061 3.733 3.765 0.8869 0.0998 -0.6494 6595TIP3 H276360 6.103 3.632 3.869 0.0327 -0.4241 -0.7995 6596TIP3 OH276361 9.576 10.501 12.854 -0.5521 0.0486 0.5698 6596TIP3 H176362 9.650 10.494 12.795 -0.0737 -0.4011 1.2106 6596TIP3 H276363 9.509 10.444 12.817 -0.3316 -0.0709 0.3621 6597TIP3 OH276364 2.845 0.110 3.941 -0.2916 0.4806 0.2819 6597TIP3 H176365 2.938 0.096 3.926 -0.6926 -1.5748 -0.5122 6597TIP3 H276366 2.836 0.111 4.037 0.5253 0.6683 0.3608 6598TIP3 OH276367 11.891 4.148 11.205 0.2914 0.1501 -0.1750 6598TIP3 H176368 11.872 4.076 11.266 0.9691 1.5099 1.7367 6598TIP3 H276369 11.806 4.176 11.174 -0.0409 -0.8898 -0.2452 6599TIP3 OH276370 5.155 7.452 8.614 0.2994 0.0591 -0.6301 6599TIP3 H176371 5.080 7.435 8.557 -1.3000 1.8352 0.7809 6599TIP3 H276372 5.185 7.539 8.588 0.0188 0.5739 0.6564 6600TIP3 OH276373 7.402 8.913 11.227 0.2441 -0.0296 -0.2116 6600TIP3 H176374 7.445 8.976 11.285 0.6877 0.1610 -0.7441 6600TIP3 H276375 7.459 8.836 11.229 -0.3047 -0.4342 0.4502 6601TIP3 OH276376 4.870 3.761 11.900 -1.0279 -0.3884 -0.0911 6601TIP3 H176377 4.841 3.751 11.810 -0.5349 -0.3823 -0.2541 6601TIP3 H276378 4.891 3.672 11.929 -0.1904 -0.2816 -0.3310 6602TIP3 OH276379 2.398 8.504 10.188 0.2077 -0.0605 0.1208 6602TIP3 H176380 2.324 8.537 10.137 -1.0100 1.3940 2.6250 6602TIP3 H276381 2.375 8.414 10.209 -0.3540 0.0432 -0.0336 6603TIP3 OH276382 10.221 1.578 2.824 -0.1310 -0.0657 0.1095 6603TIP3 H176383 10.245 1.496 2.780 -2.5108 -0.3376 -0.8776 6603TIP3 H276384 10.165 1.623 2.760 0.8069 2.1906 0.7779 6604TIP3 OH276385 1.718 6.355 4.168 0.3449 -0.0785 -0.5808 6604TIP3 H176386 1.682 6.286 4.112 -0.2171 -0.7532 0.5921 6604TIP3 H276387 1.803 6.321 4.195 0.2089 -0.1616 -0.2632 6605TIP3 OH276388 7.619 11.112 3.443 0.0629 -0.6307 -0.0332 6605TIP3 H176389 7.574 11.028 3.439 -0.5520 -0.2818 -0.6191 6605TIP3 H276390 7.708 11.091 3.472 -0.0194 -1.5014 -0.4069 6606TIP3 OH276391 9.236 4.732 11.281 -0.4565 0.1777 -0.3508 6606TIP3 H176392 9.228 4.638 11.264 0.7200 0.1701 -0.9853 6606TIP3 H276393 9.297 4.737 11.355 -0.4693 0.4436 -0.3590 6607TIP3 OH276394 2.765 2.217 9.852 0.4097 -0.3785 -0.0582 6607TIP3 H176395 2.789 2.161 9.778 -1.6660 0.1323 -1.2144 6607TIP3 H276396 2.773 2.160 9.929 2.2488 -1.0340 -0.6857 6608TIP3 OH276397 10.929 11.052 12.430 0.5361 -0.5150 -0.4025 6608TIP3 H176398 10.906 11.000 12.506 1.9495 1.6644 1.6733 6608TIP3 H276399 10.897 11.140 12.451 0.6588 0.0975 -2.5194 6609TIP3 OH276400 11.802 0.663 3.799 -0.2390 0.4090 -0.3249 6609TIP3 H176401 11.826 0.648 3.707 0.8566 1.3048 -0.2024 6609TIP3 H276402 11.863 0.608 3.848 -0.0577 0.8158 -0.0952 6610TIP3 OH276403 6.207 1.302 2.656 0.1776 0.3896 0.1344 6610TIP3 H176404 6.254 1.237 2.604 1.5041 0.2436 1.4471 6610TIP3 H276405 6.236 1.387 2.622 -0.5105 0.3094 -0.6755 6611TIP3 OH276406 8.717 10.238 10.602 0.4248 -0.1827 -0.2168 6611TIP3 H176407 8.794 10.198 10.562 1.5186 -0.9071 2.4293 6611TIP3 H276408 8.645 10.216 10.543 2.0371 -0.3287 -2.2491 6612TIP3 OH276409 5.137 6.035 10.789 0.7404 0.0927 0.2572 6612TIP3 H176410 5.083 5.992 10.722 1.9756 -0.7357 -0.2396 6612TIP3 H276411 5.074 6.066 10.853 -0.5654 1.5396 -1.6020 6613TIP3 OH276412 2.105 4.591 0.993 -0.7496 -0.4180 0.0146 6613TIP3 H176413 2.200 4.583 1.000 -0.9323 -1.1477 3.4390 6613TIP3 H276414 2.073 4.501 0.997 -1.5935 -0.1704 -0.9852 6614TIP3 OH276415 0.474 3.428 10.437 -0.3154 -0.5547 0.0448 6614TIP3 H176416 0.565 3.423 10.466 -0.6195 -0.5579 1.0202 6614TIP3 H276417 0.429 3.360 10.487 -1.2947 0.9217 1.2613 6615TIP3 OH276418 6.495 0.968 8.390 -0.1854 0.0622 -0.1000 6615TIP3 H176419 6.581 0.929 8.404 0.4893 1.4026 -0.3813 6615TIP3 H276420 6.513 1.059 8.366 -1.7251 1.5322 3.4848 6616TIP3 OH276421 3.554 0.078 0.720 0.6233 -0.1711 -0.0505 6616TIP3 H176422 3.546 0.010 0.652 -1.0800 0.4511 -0.5199 6616TIP3 H276423 3.536 0.032 0.802 -0.2137 -0.3686 -0.3313 6617TIP3 OH276424 6.461 0.154 0.513 0.0218 -0.5486 -0.1797 6617TIP3 H176425 6.510 0.074 0.492 0.2742 -0.9403 1.6716 6617TIP3 H276426 6.528 0.222 0.520 0.2078 -0.8449 1.2273 6618TIP3 OH276427 6.887 2.158 2.768 -0.5468 0.2842 0.0659 6618TIP3 H176428 6.868 2.159 2.674 -0.7849 -0.6338 0.0921 6618TIP3 H276429 6.806 2.126 2.808 -1.1874 2.6310 0.7943 6619TIP3 OH276430 6.136 4.571 1.941 0.2467 -0.6512 0.0126 6619TIP3 H176431 6.193 4.614 1.877 -0.5269 2.4314 1.2242 6619TIP3 H276432 6.189 4.561 2.019 0.5819 -2.5826 -0.3982 6620TIP3 OH276433 7.678 1.969 1.614 0.2105 0.4021 -0.1608 6620TIP3 H176434 7.689 1.875 1.606 0.4188 0.4996 -1.1043 6620TIP3 H276435 7.631 1.995 1.535 0.1416 1.0888 0.0955 6621TIP3 OH276436 8.009 10.466 4.817 0.0713 -0.1667 0.1217 6621TIP3 H176437 7.960 10.392 4.781 0.0460 0.0379 -0.2664 6621TIP3 H276438 8.100 10.447 4.796 0.0196 0.1469 -0.4095 6622TIP3 OH276439 11.031 7.244 9.745 -0.0982 -0.4235 -0.3041 6622TIP3 H176440 10.970 7.210 9.810 -0.5146 0.9316 0.0618 6622TIP3 H276441 10.989 7.227 9.661 -0.1728 -1.0212 -0.1469 6623TIP3 OH276442 8.850 1.495 3.502 -0.3547 0.2765 -0.2986 6623TIP3 H176443 8.823 1.410 3.466 -0.7406 -0.0548 0.7546 6623TIP3 H276444 8.831 1.489 3.595 0.3686 1.2342 -0.0766 6624TIP3 OH276445 5.145 6.900 11.892 -0.0158 0.2065 0.3714 6624TIP3 H176446 5.206 6.973 11.908 -1.4111 0.9434 2.8037 6624TIP3 H276447 5.202 6.828 11.865 1.7960 1.2589 1.1304 6625TIP3 OH276448 3.494 3.729 1.455 -0.0565 -0.4695 -0.1100 6625TIP3 H176449 3.531 3.690 1.534 -0.5493 -0.8279 -0.0543 6625TIP3 H276450 3.460 3.654 1.405 0.0235 -0.2212 -0.5421 6626TIP3 OH276451 6.811 4.835 2.733 0.0380 -0.1963 -0.6932 6626TIP3 H176452 6.806 4.810 2.825 -1.8687 1.3958 -0.2778 6626TIP3 H276453 6.798 4.753 2.685 -0.1379 -0.8703 0.4665 6627TIP3 OH276454 9.166 1.245 3.730 -0.3159 -0.9500 0.3832 6627TIP3 H176455 9.088 1.200 3.764 -1.0502 -1.5018 -1.8411 6627TIP3 H276456 9.144 1.264 3.638 0.9030 1.9153 0.6024 6628TIP3 OH276457 4.039 10.612 3.067 -0.1906 -0.0039 -0.4431 6628TIP3 H176458 4.039 10.620 2.972 0.4715 -1.6147 -0.6032 6628TIP3 H276459 3.991 10.531 3.085 0.7387 -0.3564 0.5236 6629TIP3 OH276460 4.312 8.206 2.207 0.2315 -0.0430 -0.0865 6629TIP3 H176461 4.242 8.148 2.239 -0.9078 1.5699 0.4849 6629TIP3 H276462 4.368 8.220 2.284 0.8911 -0.8739 -0.3966 6630TIP3 OH276463 10.844 7.267 1.804 -0.0603 0.1573 -0.4071 6630TIP3 H176464 10.871 7.184 1.764 0.3552 -0.6729 1.4838 6630TIP3 H276465 10.749 7.261 1.810 -0.2136 0.6168 -1.8586 6631TIP3 OH276466 1.849 8.401 11.661 0.4519 -0.0114 -0.1475 6631TIP3 H176467 1.906 8.476 11.679 0.6115 -0.6056 2.0841 6631TIP3 H276468 1.897 8.325 11.696 -0.3842 -0.9592 -0.9902 6632TIP3 OH276469 0.131 7.533 2.951 0.7287 -0.4939 0.6568 6632TIP3 H176470 0.103 7.557 2.863 -1.0718 2.2984 1.8234 6632TIP3 H276471 0.217 7.573 2.961 1.3083 -1.5143 -0.0383 6633TIP3 OH276472 8.400 3.080 10.490 0.1027 0.6343 0.4288 6633TIP3 H176473 8.470 3.015 10.489 -1.0303 -0.6580 1.1341 6633TIP3 H276474 8.445 3.164 10.485 1.5725 -0.1604 -2.6326 6634TIP3 OH276475 4.507 10.636 11.325 0.0384 -0.3697 0.5182 6634TIP3 H176476 4.434 10.674 11.275 0.7055 -0.1331 -0.2828 6634TIP3 H276477 4.502 10.680 11.410 -1.7994 -1.5893 1.0972 6635TIP3 OH276478 10.282 4.898 12.339 -0.3844 0.1933 0.3321 6635TIP3 H176479 10.235 4.906 12.421 -0.1258 -0.6495 0.5798 6635TIP3 H276480 10.317 4.808 12.340 -1.5408 -0.3301 -1.3089 6636TIP3 OH276481 6.624 2.615 4.111 -0.1932 -0.2102 0.2649 6636TIP3 H176482 6.681 2.590 4.184 -0.7247 -1.2436 0.3477 6636TIP3 H276483 6.663 2.695 4.076 1.1892 -0.7806 0.4405 6637TIP3 OH276484 10.518 10.056 3.886 -0.7768 -0.0408 -0.1431 6637TIP3 H176485 10.485 10.127 3.830 -0.6928 -0.1650 -0.3531 6637TIP3 H276486 10.540 9.986 3.825 0.7323 0.3619 -0.1063 6638TIP3 OH276487 5.280 1.448 4.685 0.2582 0.3363 -0.2225 6638TIP3 H176488 5.233 1.454 4.768 -2.0655 -1.5386 -1.2649 6638TIP3 H276489 5.330 1.367 4.691 -0.4624 -0.1747 -0.8514 6639TIP3 OH276490 2.706 10.376 8.790 0.2375 -0.2877 0.5485 6639TIP3 H176491 2.729 10.422 8.709 0.3667 -0.9552 0.1999 6639TIP3 H276492 2.627 10.420 8.820 0.3400 0.1419 0.1982 6640TIP3 OH276493 6.598 4.981 0.462 -0.7237 -0.0467 -0.0202 6640TIP3 H176494 6.513 5.022 0.478 -0.8682 -0.5740 0.6508 6640TIP3 H276495 6.611 4.988 0.368 -1.2834 0.4790 -0.0657 6641TIP3 OH276496 10.577 11.509 8.667 -0.0209 -0.8666 -1.0632 6641TIP3 H176497 10.546 11.537 8.581 -0.2688 -0.0446 -0.7188 6641TIP3 H276498 10.503 11.525 8.726 1.0892 1.4381 -0.1743 6642TIP3 OH276499 7.807 1.844 9.222 -0.5869 0.2415 -0.6340 6642TIP3 H176500 7.873 1.782 9.191 -0.7066 1.2119 -3.0926 6642TIP3 H276501 7.728 1.791 9.236 0.7947 -1.1047 3.2870 6643TIP3 OH276502 1.336 1.151 11.464 0.5149 0.0619 -0.1436 6643TIP3 H176503 1.270 1.103 11.413 0.6097 1.0950 -1.2848 6643TIP3 H276504 1.420 1.119 11.432 0.5761 0.7796 -0.7385 6644TIP3 OH276505 3.561 0.285 11.609 -0.7206 -0.0039 0.6181 6644TIP3 H176506 3.480 0.273 11.558 -0.3390 -1.1064 0.2487 6644TIP3 H276507 3.603 0.362 11.569 -0.6029 -0.6370 -0.5201 6645TIP3 OH276508 7.325 9.247 4.993 -0.4334 -0.3552 0.4161 6645TIP3 H176509 7.268 9.315 4.957 -0.1582 -1.2124 -1.8148 6645TIP3 H276510 7.413 9.282 4.982 -0.2329 -1.2904 -1.4818 6646TIP3 OH276511 3.867 11.832 12.999 0.3582 0.4059 0.0228 6646TIP3 H176512 3.868 11.928 13.009 -0.4629 0.4786 -0.4516 6646TIP3 H276513 3.926 11.815 12.926 0.2907 0.5721 -0.0706 6647TIP3 OH276514 2.392 7.008 3.714 0.1448 0.2872 -0.1026 6647TIP3 H176515 2.386 6.947 3.641 -0.3132 -0.5407 0.6086 6647TIP3 H276516 2.484 7.035 3.716 0.8590 -1.9418 0.7801 6648TIP3 OH276517 7.207 7.532 9.764 0.0357 -0.0239 0.4187 6648TIP3 H176518 7.174 7.521 9.853 2.0139 -0.4704 1.1492 6648TIP3 H276519 7.149 7.479 9.710 -1.2472 0.3151 1.4091 6649TIP3 OH276520 1.502 9.409 11.734 0.0709 -0.4631 0.1979 6649TIP3 H176521 1.410 9.389 11.719 -0.3495 0.1742 1.7497 6649TIP3 H276522 1.510 9.502 11.712 0.9943 -1.0934 -2.5443 6650TIP3 OH276523 3.960 6.305 4.236 -0.0985 -0.3682 0.6518 6650TIP3 H176524 4.029 6.263 4.184 0.3238 0.8534 0.1817 6650TIP3 H276525 3.936 6.240 4.302 0.0396 -1.5991 -0.4682 6651TIP3 OH276526 8.777 0.268 1.470 -0.2677 -0.3178 0.2422 6651TIP3 H176527 8.722 0.285 1.547 -0.9698 -0.2890 -0.2533 6651TIP3 H276528 8.758 0.177 1.447 1.3728 -0.9476 1.2213 6652TIP3 OH276529 3.992 1.336 10.190 -0.2127 0.1759 0.7432 6652TIP3 H176530 3.986 1.272 10.119 -1.0049 -0.2982 1.2186 6652TIP3 H276531 4.085 1.335 10.215 -0.3834 -1.6270 1.4771 6653TIP3 OH276532 4.354 2.829 8.515 0.6055 0.5379 -0.5647 6653TIP3 H176533 4.335 2.848 8.607 0.5078 1.8939 -0.8426 6653TIP3 H276534 4.269 2.832 8.472 0.4348 -1.6873 -0.4639 6654TIP3 OH276535 3.532 9.249 8.330 0.0390 0.0805 -0.1062 6654TIP3 H176536 3.441 9.226 8.311 0.3383 -0.3324 -1.1346 6654TIP3 H276537 3.581 9.214 8.256 1.2522 -1.1603 1.2382 6655TIP3 OH276538 11.103 6.131 11.761 0.8994 0.4669 -0.2583 6655TIP3 H176539 11.041 6.058 11.755 0.3402 0.8469 0.7099 6655TIP3 H276540 11.135 6.142 11.671 -0.7570 0.5368 -0.8777 6656TIP3 OH276541 0.215 6.896 8.605 0.0826 -0.0983 0.0539 6656TIP3 H176542 0.262 6.940 8.533 0.9643 -1.3871 -0.1793 6656TIP3 H276543 0.173 6.821 8.563 -0.1684 -0.3320 0.7225 6657TIP3 OH276544 6.938 0.455 11.811 0.4610 -0.3416 -0.4633 6657TIP3 H176545 6.892 0.373 11.795 0.6704 -0.5854 0.1316 6657TIP3 H276546 6.925 0.471 11.904 1.2176 -0.1982 -0.3775 6658TIP3 OH276547 1.110 9.999 4.370 -0.7317 0.3342 0.1455 6658TIP3 H176548 1.187 10.016 4.425 -0.7007 0.2776 0.1199 6658TIP3 H276549 1.083 10.086 4.340 -0.0934 0.2778 -0.6300 6659TIP3 OH276550 6.909 11.824 3.321 0.2062 -0.4453 -0.0628 6659TIP3 H176551 6.869 11.820 3.235 0.7138 -2.2902 -0.2559 6659TIP3 H276552 6.842 11.863 3.377 -1.1032 -1.5743 -0.7872 6660TIP3 OH276553 10.229 2.892 3.485 -0.2639 -0.2129 -0.8106 6660TIP3 H176554 10.244 2.884 3.580 1.3566 -0.7988 -1.0750 6660TIP3 H276555 10.264 2.978 3.462 -1.7455 0.4343 -0.7086 6661TIP3 OH276556 9.511 8.250 3.728 -0.7211 -0.3013 0.6081 6661TIP3 H176557 9.423 8.271 3.759 -1.0989 0.1349 -0.6863 6661TIP3 H276558 9.496 8.188 3.656 -0.1888 1.7982 -1.4224 6662TIP3 OH276559 0.481 6.296 2.535 0.6651 0.4191 0.1352 6662TIP3 H176560 0.536 6.246 2.596 -1.8749 -0.6022 1.7286 6662TIP3 H276561 0.499 6.387 2.556 0.3437 0.0840 2.0028 6663TIP3 OH276562 6.129 9.875 12.083 -0.0351 0.2467 -0.6783 6663TIP3 H176563 6.079 9.795 12.098 -1.6123 1.4779 1.1402 6663TIP3 H276564 6.216 9.856 12.118 -0.7315 -0.3436 0.8076 6664TIP3 OH276565 9.319 7.016 12.441 -0.0870 -0.2086 0.0650 6664TIP3 H176566 9.299 6.937 12.492 -1.4230 0.9035 1.3214 6664TIP3 H276567 9.260 7.082 12.474 0.6239 1.2089 -1.3642 6665TIP3 OH276568 8.739 6.497 10.665 0.1455 0.1742 0.2317 6665TIP3 H176569 8.793 6.443 10.607 1.0391 0.4992 0.7507 6665TIP3 H276570 8.673 6.436 10.700 -1.2311 0.2311 -2.0735 6666TIP3 OH276571 2.891 1.121 10.694 0.2320 -0.2584 -0.3544 6666TIP3 H176572 2.822 1.061 10.665 -0.1840 0.2144 -0.3500 6666TIP3 H276573 2.889 1.193 10.631 2.0107 -1.1384 -1.5068 6667TIP3 OH276574 2.897 5.018 4.032 -0.2764 -0.0264 0.1347 6667TIP3 H176575 2.960 4.948 4.048 1.3925 1.3381 -0.1121 6667TIP3 H276576 2.818 4.973 4.003 1.1522 -1.7507 -1.3631 6668TIP3 OH276577 3.262 1.860 10.758 0.0443 -0.2298 -0.6260 6668TIP3 H176578 3.318 1.850 10.835 -2.3959 1.9205 1.6239 6668TIP3 H276579 3.207 1.782 10.759 0.8230 -0.7960 -0.9486 6669TIP3 OH276580 10.728 3.190 8.222 0.1864 -0.1437 0.2013 6669TIP3 H176581 10.773 3.134 8.159 -1.0288 -2.4464 1.2547 6669TIP3 H276582 10.645 3.212 8.180 0.7726 1.1754 -0.3229 6670TIP3 OH276583 8.086 11.437 5.222 -0.1752 0.4489 0.3857 6670TIP3 H176584 8.006 11.407 5.179 0.2046 0.8222 -0.6018 6670TIP3 H276585 8.070 11.529 5.241 0.1511 0.6103 -0.1227 6671TIP3 OH276586 11.471 10.312 3.975 0.5417 0.3348 0.0788 6671TIP3 H176587 11.527 10.240 3.947 0.0529 0.3006 -0.8770 6671TIP3 H276588 11.477 10.313 4.070 0.2228 -1.2471 0.1314 6672TIP3 OH276589 4.625 4.168 4.731 0.0299 0.9081 0.2883 6672TIP3 H176590 4.550 4.121 4.696 -0.4949 -0.6662 3.1862 6672TIP3 H276591 4.698 4.142 4.676 -1.1302 0.6991 -1.2226 6673TIP3 OH276592 6.913 1.885 4.485 1.0633 0.8092 0.4327 6673TIP3 H176593 6.988 1.858 4.538 0.7657 0.3871 0.6453 6673TIP3 H276594 6.841 1.894 4.548 0.4913 -0.5186 -0.0038 6674TIP3 OH276595 1.237 4.867 12.709 0.2255 0.0332 -0.2740 6674TIP3 H176596 1.279 4.858 12.795 -1.8115 -1.5971 0.6330 6674TIP3 H276597 1.298 4.823 12.649 -0.0602 -2.2427 0.9929 6675TIP3 OH276598 0.349 10.829 10.707 0.3661 0.3191 -0.1412 6675TIP3 H176599 0.360 10.914 10.750 0.2638 -0.4865 1.5604 6675TIP3 H276600 0.265 10.835 10.663 -1.1273 0.1330 2.4790 6676TIP3 OH276601 1.911 4.259 8.659 0.6611 -0.1519 -0.5763 6676TIP3 H176602 1.818 4.238 8.666 0.3022 1.7698 1.7092 6676TIP3 H276603 1.923 4.283 8.567 -1.9326 2.7083 -0.3449 6677TIP3 OH276604 6.730 5.171 3.919 0.3905 0.3998 0.9899 6677TIP3 H176605 6.787 5.247 3.908 1.2556 -0.0789 1.9687 6677TIP3 H276606 6.784 5.096 3.894 0.3906 -0.1136 2.4356 6678TIP3 OH276607 6.477 7.992 9.758 0.1464 0.1742 -0.6170 6678TIP3 H176608 6.512 8.079 9.781 -1.9421 0.6457 1.1715 6678TIP3 H276609 6.513 7.934 9.824 -0.4086 0.1774 -0.3067 6679TIP3 OH276610 5.976 11.193 0.967 0.1634 0.0302 -0.0578 6679TIP3 H176611 5.898 11.239 0.998 -0.0080 -1.1645 1.3662 6679TIP3 H276612 6.043 11.212 1.033 1.2454 1.3502 -1.4454 6680TIP3 OH276613 4.795 4.315 11.874 0.5940 0.0158 -0.1452 6680TIP3 H176614 4.754 4.229 11.875 0.4978 0.0580 -0.4671 6680TIP3 H276615 4.843 4.317 11.791 -0.7875 0.9255 -0.9569 6681TIP3 OH276616 9.455 4.460 4.178 0.2609 0.5887 -0.0046 6681TIP3 H176617 9.485 4.378 4.216 -2.6664 -0.6075 -0.0659 6681TIP3 H276618 9.443 4.518 4.253 0.0896 0.1860 0.2820 6682TIP3 OH276619 0.984 8.163 3.210 -0.2201 -0.0789 -0.0335 6682TIP3 H176620 1.006 8.098 3.143 0.8762 0.8130 -0.5754 6682TIP3 H276621 0.918 8.218 3.168 -0.1695 -0.0394 -0.0607 6683TIP3 OH276622 9.264 10.172 10.971 -0.4351 -0.1264 0.2272 6683TIP3 H176623 9.241 10.140 10.884 -0.6095 0.0654 0.2017 6683TIP3 H276624 9.230 10.261 10.974 2.3299 1.0880 -0.7121 6684TIP3 OH276625 1.385 7.205 11.074 0.7056 -0.0948 0.3136 6684TIP3 H176626 1.433 7.231 11.152 0.6808 2.1322 -0.3342 6684TIP3 H276627 1.363 7.288 11.030 -0.7142 -1.1865 -1.2009 6685TIP3 OH276628 10.963 11.521 1.365 -0.3032 -0.7555 0.0044 6685TIP3 H176629 10.894 11.542 1.302 0.8693 1.8640 -0.5374 6685TIP3 H276630 10.994 11.434 1.339 -2.2302 -1.2751 -0.7492 6686TIP3 OH276631 0.335 4.819 11.185 0.7764 -0.4967 0.5771 6686TIP3 H176632 0.317 4.728 11.211 -2.1642 -0.8283 -2.0269 6686TIP3 H276633 0.369 4.812 11.096 -0.3321 0.9263 0.0023 6687TIP3 OH276634 10.732 5.717 9.456 0.1163 0.7105 0.0718 6687TIP3 H176635 10.826 5.707 9.468 -0.0902 1.3652 2.9616 6687TIP3 H276636 10.699 5.628 9.444 0.9009 0.2252 1.2835 6688TIP3 OH276637 5.977 7.486 10.319 0.6413 0.8024 0.0605 6688TIP3 H176638 5.983 7.524 10.231 -1.2010 -0.8202 -0.8524 6688TIP3 H276639 5.894 7.520 10.353 0.4001 -0.0686 0.3708 6689TIP3 OH276640 1.574 4.041 12.556 -0.0966 -0.0209 0.0747 6689TIP3 H176641 1.591 4.090 12.475 2.1103 -1.7508 -0.6205 6689TIP3 H276642 1.650 4.060 12.611 -1.9929 1.8532 2.2101 6690TIP3 OH276643 4.153 4.482 11.903 0.3670 0.0334 0.0917 6690TIP3 H176644 4.126 4.466 11.993 -1.0881 -2.3130 -0.6665 6690TIP3 H276645 4.080 4.530 11.864 -0.3898 -1.5770 -0.5584 6691TIP3 OH276646 3.825 2.778 7.930 0.0609 0.4777 0.2268 6691TIP3 H176647 3.895 2.744 7.874 0.5695 -0.2175 1.2493 6691TIP3 H276648 3.790 2.700 7.974 -2.3949 0.5702 -1.3440 6692TIP3 OH276649 6.380 2.076 4.206 0.0190 -0.7663 -0.4146 6692TIP3 H176650 6.335 2.088 4.122 -0.8403 -0.6152 0.0486 6692TIP3 H276651 6.449 2.013 4.188 2.0336 1.7067 -2.0157 6693TIP3 OH276652 6.340 1.416 8.673 0.1082 0.1005 0.3411 6693TIP3 H176653 6.334 1.421 8.768 -0.5740 2.3698 0.2287 6693TIP3 H276654 6.370 1.503 8.646 0.2195 -0.4785 -1.5280 6694TIP3 OH276655 6.557 3.654 10.974 0.1416 0.5739 0.6203 6694TIP3 H176656 6.538 3.700 11.056 -0.3151 0.5695 0.5180 6694TIP3 H276657 6.579 3.723 10.912 2.7526 0.4635 1.3164 6695TIP3 OH276658 5.054 4.855 10.869 -0.2126 0.3452 -0.5078 6695TIP3 H176659 5.070 4.937 10.823 2.6200 -0.5421 -1.3349 6695TIP3 H276660 5.010 4.800 10.804 -1.1628 0.8546 -0.3045 6696TIP3 OH276661 0.666 6.674 11.798 0.0350 0.0567 -0.0309 6696TIP3 H176662 0.614 6.657 11.719 -1.1949 1.0314 0.5287 6696TIP3 H276663 0.655 6.768 11.813 2.0985 0.3349 0.0516 6697TIP3 OH276664 6.540 6.606 3.264 -0.4115 -0.0734 -0.0498 6697TIP3 H176665 6.608 6.670 3.282 -0.3849 0.0051 -0.4191 6697TIP3 H276666 6.459 6.648 3.292 -0.1570 -0.7575 1.8385 6698TIP3 OH276667 2.930 1.429 4.607 -0.1736 0.1675 -0.4122 6698TIP3 H176668 2.892 1.499 4.554 -1.2285 0.3286 0.5224 6698TIP3 H276669 3.008 1.467 4.646 -0.7199 0.8230 0.0543 6699TIP3 OH276670 6.235 1.108 10.052 -0.2624 -0.1933 -0.5628 6699TIP3 H176671 6.299 1.060 10.105 -0.4902 -1.8931 -1.7442 6699TIP3 H276672 6.152 1.097 10.099 -0.3178 -1.0080 -0.8355 6700TIP3 OH276673 1.626 8.628 3.605 -0.0962 0.3511 -0.1395 6700TIP3 H176674 1.644 8.639 3.512 0.0864 1.9208 0.0394 6700TIP3 H276675 1.531 8.621 3.610 -0.0710 -0.2544 -0.4842 6701TIP3 OH276676 0.081 0.047 10.724 0.1012 -0.1923 -0.2287 6701TIP3 H176677 0.132 0.128 10.712 -1.8124 1.1621 0.2624 6701TIP3 H276678 -0.008 0.072 10.699 -0.2230 -2.7109 -1.9263 6702TIP3 OH276679 5.859 8.096 9.170 -0.3563 -0.1436 -0.0988 6702TIP3 H176680 5.941 8.090 9.122 -0.2254 1.0675 -0.0486 6702TIP3 H276681 5.874 8.044 9.249 0.6175 0.6228 0.2451 6703TIP3 OH276682 2.737 2.178 11.641 0.3211 0.1845 0.2118 6703TIP3 H176683 2.771 2.210 11.557 0.0893 -0.2126 -0.0346 6703TIP3 H276684 2.646 2.156 11.623 0.8314 -1.9605 -0.0054 6704TIP3 OH276685 7.042 0.673 9.887 0.2498 0.0695 -0.1862 6704TIP3 H176686 6.972 0.647 9.946 1.2394 -0.9820 0.5811 6704TIP3 H276687 7.100 0.596 9.883 0.3514 0.1924 -2.3375 6705TIP3 OH276688 3.034 11.522 11.303 0.8185 -0.0590 0.4361 6705TIP3 H176689 3.052 11.607 11.264 -0.9633 0.3994 0.5373 6705TIP3 H276690 2.954 11.492 11.261 0.3926 -0.8293 1.7259 6706TIP3 OH276691 7.213 9.812 1.055 -0.0707 -0.4779 -0.6016 6706TIP3 H176692 7.268 9.757 1.000 -0.6949 -1.2430 -0.4827 6706TIP3 H276693 7.158 9.860 0.993 0.4550 -0.0091 -0.7051 6707TIP3 OH276694 8.316 2.627 4.327 -0.0369 0.1579 -0.0594 6707TIP3 H176695 8.252 2.684 4.284 1.0445 0.3125 -1.5548 6707TIP3 H276696 8.265 2.550 4.353 -0.6304 -0.3088 -2.3935 6708TIP3 OH276697 1.451 5.694 1.087 0.6053 0.2556 0.3616 6708TIP3 H176698 1.402 5.633 1.143 -0.1898 1.0387 0.5452 6708TIP3 H276699 1.524 5.642 1.054 0.0202 -0.7661 0.6054 6709TIP3 OH276700 5.821 10.477 1.140 0.3214 -0.1076 0.1659 6709TIP3 H176701 5.903 10.481 1.092 0.2897 -0.6348 0.0640 6709TIP3 H276702 5.828 10.397 1.193 0.3261 0.4193 0.9848 6710TIP3 OH276703 5.159 3.918 12.899 -0.4079 0.6384 -0.6225 6710TIP3 H176704 5.190 3.829 12.883 1.2175 1.2877 -1.2733 6710TIP3 H276705 5.063 3.912 12.895 -0.3065 -1.0225 -0.8904 6711TIP3 OH276706 9.623 5.320 3.142 -0.0087 -0.2447 0.0778 6711TIP3 H176707 9.637 5.384 3.212 -1.6056 1.8015 -1.3391 6711TIP3 H276708 9.601 5.239 3.188 -2.4507 1.3576 2.0155 6712TIP3 OH276709 11.145 6.315 12.407 -0.1000 -0.5340 0.5149 6712TIP3 H176710 11.208 6.310 12.334 -0.2441 1.4153 0.2094 6712TIP3 H276711 11.060 6.306 12.365 -0.0955 -2.4858 0.8497 6713TIP3 OH276712 9.106 10.860 11.056 0.3225 -0.9036 0.4538 6713TIP3 H176713 9.054 10.882 11.133 -1.9510 1.1819 -1.4970 6713TIP3 H276714 9.044 10.821 10.995 1.4848 -0.3182 -1.1901 6714TIP3 OH276715 4.318 6.617 11.152 0.0395 0.7398 0.4821 6714TIP3 H176716 4.233 6.597 11.114 -0.3526 0.1939 1.5956 6714TIP3 H276717 4.375 6.545 11.122 -0.1437 0.5746 0.5272 6715TIP3 OH276718 10.385 4.700 3.470 0.0300 -0.3641 0.2036 6715TIP3 H176719 10.479 4.719 3.478 0.3440 -1.8786 0.3181 6715TIP3 H276720 10.352 4.769 3.413 1.2721 0.0350 -0.0656 6716TIP3 OH276721 2.918 2.945 9.393 0.0663 0.6691 0.3423 6716TIP3 H176722 2.992 2.943 9.453 0.5065 2.0127 -0.1356 6716TIP3 H276723 2.952 2.907 9.312 -0.2474 -0.2278 0.6209 6717TIP3 OH276724 9.757 10.806 11.330 -0.3085 -0.2336 0.3640 6717TIP3 H176725 9.787 10.797 11.240 -1.3759 -0.9683 0.0585 6717TIP3 H276726 9.836 10.792 11.383 0.6982 1.9392 -0.4392 6718TIP3 OH276727 2.510 7.536 3.365 0.2532 -0.0357 0.1457 6718TIP3 H176728 2.580 7.593 3.396 -0.6355 -0.0379 2.2978 6718TIP3 H276729 2.556 7.461 3.326 1.4549 0.3026 0.8781 6719TIP3 OH276730 10.843 3.238 2.742 -0.2312 0.1110 -0.3452 6719TIP3 H176731 10.907 3.215 2.810 -1.0980 -0.0247 0.4550 6719TIP3 H276732 10.774 3.286 2.789 -1.9925 -1.9434 -0.6315 6720TIP3 OH276733 5.932 11.591 0.156 -0.4216 -0.2417 -0.1559 6720TIP3 H176734 6.008 11.637 0.120 -0.0834 0.8234 1.7997 6720TIP3 H276735 5.858 11.649 0.136 -0.1057 0.8254 1.5964 6721TIP3 OH276736 8.304 1.757 1.343 -0.8029 -0.3035 0.0197 6721TIP3 H176737 8.298 1.769 1.248 -0.7153 -0.0455 0.0457 6721TIP3 H276738 8.369 1.822 1.371 1.2639 -2.1865 -0.1044 6722TIP3 OH276739 5.255 10.523 0.707 -0.0076 0.1619 -0.2072 6722TIP3 H176740 5.271 10.508 0.613 -0.7206 0.3229 -0.3611 6722TIP3 H276741 5.177 10.578 0.709 -0.1330 -0.0378 0.4937 6723TIP3 OH276742 8.502 6.404 0.561 0.1537 -0.8016 -0.1137 6723TIP3 H176743 8.556 6.357 0.624 0.1191 -0.5795 0.0842 6723TIP3 H276744 8.426 6.433 0.612 0.3037 -0.2985 -0.1639 6724TIP3 OH276745 8.330 6.473 11.885 0.7110 -0.3481 -0.3386 6724TIP3 H176746 8.403 6.521 11.923 0.4758 -1.0651 1.1011 6724TIP3 H276747 8.260 6.537 11.877 0.4218 -0.4079 1.4852 6725TIP3 OH276748 3.195 7.880 2.591 -0.2111 0.5375 0.0267 6725TIP3 H176749 3.210 7.804 2.535 0.6761 0.8027 -0.1120 6725TIP3 H276750 3.282 7.905 2.622 -0.5043 1.4202 0.1753 6726TIP3 OH276751 6.835 9.653 12.773 -0.8229 -0.1113 0.4649 6726TIP3 H176752 6.788 9.576 12.740 -1.4352 0.6477 -0.4556 6726TIP3 H276753 6.914 9.658 12.719 -0.6877 -0.1886 0.6511 6727TIP3 OH276754 1.423 2.334 10.434 -0.3380 -0.5191 0.3672 6727TIP3 H176755 1.468 2.378 10.361 1.4058 -0.0835 1.6464 6727TIP3 H276756 1.395 2.405 10.491 1.3467 -0.9508 1.8043 6728TIP3 OH276757 10.905 1.829 1.964 0.1386 -0.3640 -0.4463 6728TIP3 H176758 10.886 1.740 1.933 -0.8698 -0.7663 1.1981 6728TIP3 H276759 10.983 1.819 2.019 -0.5285 -0.4375 0.5162 6729TIP3 OH276760 10.565 0.907 0.084 0.1822 -0.4391 -0.2626 6729TIP3 H176761 10.610 0.834 0.042 0.3814 0.0838 -0.9975 6729TIP3 H276762 10.628 0.943 0.146 0.0367 -0.9659 0.1917 6730TIP3 OH276763 6.866 9.391 2.557 -0.1633 0.1182 0.0533 6730TIP3 H176764 6.803 9.403 2.628 -2.5252 -0.3804 -1.8494 6730TIP3 H276765 6.927 9.464 2.567 -0.8727 0.4870 2.1186 6731TIP3 OH276766 6.476 2.563 12.410 0.6775 -0.1376 -0.1788 6731TIP3 H176767 6.425 2.578 12.330 1.2478 1.9780 -0.2097 6731TIP3 H276768 6.438 2.484 12.448 -1.7835 0.6418 -0.8479 6732TIP3 OH276769 7.219 10.105 1.625 0.4549 0.2949 -0.0194 6732TIP3 H176770 7.211 10.152 1.542 -0.3776 0.0774 -0.0700 6732TIP3 H276771 7.179 10.019 1.609 -1.7856 1.0340 1.2136 6733TIP3 OH276772 10.939 10.948 1.091 -0.0355 -0.7102 -0.1128 6733TIP3 H176773 11.019 10.896 1.085 1.3389 1.3320 -0.5671 6733TIP3 H276774 10.945 10.991 1.177 0.7596 1.4618 -1.1629 6734TIP3 OH276775 10.203 9.501 4.310 0.4354 -0.5274 0.2675 6734TIP3 H176776 10.124 9.449 4.299 0.2264 -0.1156 -0.2464 6734TIP3 H276777 10.203 9.561 4.235 0.6926 0.1772 0.8182 6735TIP3 OH276778 3.934 6.821 10.433 0.1218 0.4622 -0.2517 6735TIP3 H176779 3.891 6.888 10.485 0.1340 -0.2325 0.6911 6735TIP3 H276780 4.003 6.787 10.490 0.4614 0.0200 -0.9113 6736TIP3 OH276781 2.090 0.340 10.237 0.2066 0.1076 0.3978 6736TIP3 H176782 2.002 0.342 10.199 -1.0196 0.0262 3.0073 6736TIP3 H276783 2.088 0.266 10.298 2.1916 -0.0484 0.3132 6737TIP3 OH276784 11.844 3.205 12.053 0.4191 0.1358 -0.3686 6737TIP3 H176785 11.893 3.131 12.088 -1.8519 -1.8422 -1.0593 6737TIP3 H276786 11.851 3.196 11.958 0.2753 0.9701 -0.4714 6738TIP3 OH276787 8.572 8.864 12.434 0.0928 0.5034 0.0078 6738TIP3 H176788 8.510 8.803 12.393 -0.0805 0.1128 0.8310 6738TIP3 H276789 8.578 8.937 12.372 0.3136 -0.3484 -1.0007 6739TIP3 OH276790 2.508 11.671 9.350 -0.0980 0.2469 0.7980 6739TIP3 H176791 2.567 11.639 9.418 2.1246 0.3924 -0.9024 6739TIP3 H276792 2.474 11.592 9.308 1.4583 0.0743 -0.2201 6740TIP3 OH276793 5.601 8.758 4.310 -0.3196 -0.0401 0.0391 6740TIP3 H176794 5.524 8.703 4.321 -0.3150 0.1308 1.0312 6740TIP3 H276795 5.667 8.719 4.368 0.1663 0.1292 -0.3923 6741TIP3 OH276796 10.533 0.292 2.826 0.0592 -0.1230 0.4618 6741TIP3 H176797 10.499 0.322 2.742 0.4049 -0.4979 0.1898 6741TIP3 H276798 10.613 0.343 2.839 -0.7033 0.9385 1.2168 6742TIP3 OH276799 2.877 4.946 3.555 0.4354 1.0877 -0.4768 6742TIP3 H176800 2.833 5.010 3.611 0.8054 3.7411 -2.9722 6742TIP3 H276801 2.970 4.962 3.569 0.5477 0.4266 -0.4407 6743TIP3 OH276802 1.262 4.797 12.027 0.3609 -0.2769 0.2530 6743TIP3 H176803 1.243 4.887 12.053 -0.7039 0.1121 -1.6951 6743TIP3 H276804 1.176 4.755 12.020 0.8681 -1.6112 1.5899 6744TIP3 OH276805 2.959 8.208 4.427 -0.5181 0.4501 -0.0025 6744TIP3 H176806 3.019 8.268 4.471 -0.5251 0.1178 0.4748 6744TIP3 H276807 2.872 8.236 4.456 -0.7065 1.6712 -1.6028 6745TIP3 OH276808 2.285 4.849 8.876 0.1248 0.7368 -0.0873 6745TIP3 H176809 2.378 4.858 8.854 0.2257 0.3754 0.1822 6745TIP3 H276810 2.244 4.822 8.794 0.4206 -0.1062 0.0337 6746TIP3 OH276811 3.882 5.479 9.335 -0.1907 -0.4100 -0.3164 6746TIP3 H176812 3.920 5.562 9.361 -0.9359 0.7160 -2.5392 6746TIP3 H276813 3.956 5.419 9.328 0.5485 0.4677 -0.1160 6747TIP3 OH276814 5.272 7.214 10.472 -0.7341 0.2151 -0.3379 6747TIP3 H176815 5.276 7.150 10.400 -2.3139 1.2353 -1.3916 6747TIP3 H276816 5.345 7.190 10.529 -1.7245 -3.0976 -0.2105 6748TIP3 OH276817 2.843 1.473 12.548 -0.5176 -0.1926 -0.5150 6748TIP3 H176818 2.864 1.498 12.639 -1.7402 1.8083 -0.7237 6748TIP3 H276819 2.879 1.385 12.539 -0.7719 -0.6551 2.0690 6749TIP3 OH276820 10.276 8.582 4.965 0.0783 -0.2575 -0.2836 6749TIP3 H176821 10.249 8.658 4.913 -1.0388 1.3355 2.4028 6749TIP3 H276822 10.353 8.611 5.013 -1.1325 -0.2876 1.7828 6750TIP3 OH276823 9.187 6.718 0.237 -0.6444 -0.3274 0.5352 6750TIP3 H176824 9.129 6.652 0.274 -0.4994 -0.2672 0.8787 6750TIP3 H276825 9.148 6.802 0.263 -0.8535 -0.2788 0.0612 6751TIP3 OH276826 2.309 10.939 3.428 0.1478 -0.0066 -0.1494 6751TIP3 H176827 2.215 10.954 3.432 0.0750 -0.1173 -1.1126 6751TIP3 H276828 2.345 11.018 3.388 0.7258 0.8926 2.0223 6752TIP3 OH276829 3.069 2.380 13.024 0.3217 0.2592 0.0058 6752TIP3 H176830 3.119 2.309 13.065 -1.0139 0.2926 1.8550 6752TIP3 H276831 3.077 2.364 12.930 0.3020 -2.1657 0.3467 6753TIP3 OH276832 11.621 8.129 9.826 0.1917 0.6837 -0.5734 6753TIP3 H176833 11.649 8.049 9.782 0.2078 1.0995 -1.3323 6753TIP3 H276834 11.527 8.134 9.808 0.1768 0.7984 -0.4600 6754TIP3 OH276835 2.198 7.955 1.012 0.1445 0.4808 -0.2463 6754TIP3 H176836 2.139 8.023 0.979 -0.6524 -0.4676 -0.8673 6754TIP3 H276837 2.194 7.886 0.946 -0.3267 -0.8445 1.1051 6755TIP3 OH276838 2.962 0.580 4.540 0.1532 -0.8603 -0.5399 6755TIP3 H176839 3.015 0.639 4.486 -0.9910 -0.6970 -1.5232 6755TIP3 H276840 2.974 0.613 4.629 -1.1672 1.5128 -1.1422 6756TIP3 OH276841 6.157 9.156 1.555 -0.0067 0.4106 0.0851 6756TIP3 H176842 6.163 9.070 1.597 1.1147 0.0663 -0.7127 6756TIP3 H276843 6.070 9.159 1.516 0.5793 -1.1920 -1.5087 6757TIP3 OH276844 8.588 11.686 11.592 1.1241 -0.3250 0.2431 6757TIP3 H176845 8.557 11.773 11.571 0.4816 -0.8336 -0.9748 6757TIP3 H276846 8.683 11.694 11.593 1.0637 0.4254 0.3327 6758TIP3 OH276847 4.761 5.778 11.090 0.1007 0.1826 -0.6637 6758TIP3 H176848 4.703 5.755 11.018 -1.9483 -0.5628 1.1154 6758TIP3 H276849 4.772 5.873 11.083 -0.1519 0.1435 -1.8483 6759TIP3 OH276850 5.011 5.331 2.930 0.6756 0.1893 0.3669 6759TIP3 H176851 5.063 5.400 2.971 -0.4458 0.4914 1.3432 6759TIP3 H276852 4.958 5.295 3.001 -2.6316 1.8686 -0.9969 6760TIP3 OH276853 3.712 8.228 12.461 0.0795 -0.8528 0.1359 6760TIP3 H176854 3.713 8.228 12.365 -1.7505 0.5255 0.0715 6760TIP3 H276855 3.624 8.198 12.484 -0.6038 1.7698 1.2769 6761TIP3 OH276856 9.513 8.027 9.304 -0.7128 0.6399 0.1581 6761TIP3 H176857 9.511 8.059 9.214 -0.2619 4.1880 1.2644 6761TIP3 H276858 9.431 8.060 9.343 0.0729 1.0015 1.5794 6762TIP3 OH276859 4.066 5.820 0.729 0.1943 -0.0121 -0.0444 6762TIP3 H176860 4.027 5.875 0.661 1.0339 -1.1241 -1.4846 6762TIP3 H276861 4.152 5.859 0.746 1.2869 -1.4458 -1.9146 6763TIP3 OH276862 1.567 5.101 3.449 -0.0902 0.0050 0.1876 6763TIP3 H176863 1.496 5.038 3.460 0.5751 -0.7131 0.4978 6763TIP3 H276864 1.632 5.075 3.514 0.1957 1.0304 0.3347 6764TIP3 OH276865 7.373 7.266 8.562 -0.0012 -0.1086 -0.3506 6764TIP3 H176866 7.376 7.172 8.581 -2.3032 -0.4151 -1.2553 6764TIP3 H276867 7.376 7.271 8.466 0.3410 0.7696 -0.3016 6765TIP3 OH276868 0.835 0.714 0.500 -0.2499 0.3845 -0.1845 6765TIP3 H176869 0.768 0.653 0.469 1.1914 -0.6561 -1.3814 6765TIP3 H276870 0.905 0.659 0.533 0.7576 1.4143 -0.5463 6766TIP3 OH276871 1.564 7.445 2.348 -0.1354 0.3158 0.7552 6766TIP3 H176872 1.632 7.383 2.375 -0.8563 -0.3520 1.0641 6766TIP3 H276873 1.531 7.410 2.265 -1.0102 -0.0949 1.2692 6767TIP3 OH276874 0.505 7.810 12.784 -0.0889 -0.4929 0.3711 6767TIP3 H176875 0.545 7.753 12.849 -0.6235 -1.6178 -0.2483 6767TIP3 H276876 0.427 7.763 12.756 0.1902 -0.0933 -1.1693 6768TIP3 OH276877 8.218 3.562 2.748 0.1286 0.0671 -0.0701 6768TIP3 H176878 8.274 3.596 2.818 0.2798 0.5980 -0.4390 6768TIP3 H276879 8.130 3.591 2.772 0.0227 -0.6139 0.4157 6769TIP3 OH276880 10.317 7.936 11.825 -0.0971 0.1424 0.3447 6769TIP3 H176881 10.246 7.978 11.776 1.1155 0.3486 -1.3237 6769TIP3 H276882 10.304 7.842 11.810 -0.5909 0.1121 0.9060 6770TIP3 OH276883 6.069 9.853 11.108 -0.4130 0.2410 0.3274 6770TIP3 H176884 6.020 9.795 11.167 -1.4780 0.5771 -0.1875 6770TIP3 H276885 6.004 9.918 11.081 0.4153 0.8799 -0.1568 6771TIP3 OH276886 0.149 11.676 10.082 -0.3329 0.6586 -0.3741 6771TIP3 H176887 0.137 11.644 9.992 0.3819 0.2870 -0.3407 6771TIP3 H276888 0.065 11.717 10.103 -1.1634 -0.8717 -0.5491 6772TIP3 OH276889 9.519 7.884 11.253 0.0142 0.0812 -0.0764 6772TIP3 H176890 9.462 7.853 11.324 -0.6296 -0.0333 -0.6390 6772TIP3 H276891 9.601 7.905 11.297 -0.2948 -0.2260 0.6715 6773TIP3 OH276892 3.376 7.867 3.532 0.1601 -0.4993 0.2144 6773TIP3 H176893 3.344 7.954 3.512 0.3028 0.2841 2.9308 6773TIP3 H276894 3.413 7.835 3.450 -1.0501 1.4484 -1.1663 6774TIP3 OH276895 4.118 2.447 12.482 -0.0082 0.3930 0.6359 6774TIP3 H176896 4.179 2.511 12.444 -0.6740 0.4290 -0.4135 6774TIP3 H276897 4.169 2.404 12.552 1.6331 -0.3795 -0.9371 6775TIP3 OH276898 1.527 4.175 10.628 -0.2392 0.4397 0.6533 6775TIP3 H176899 1.432 4.171 10.632 -0.1772 -0.0016 1.9027 6775TIP3 H276900 1.546 4.265 10.600 -1.0460 -0.1812 -2.2711 6776TIP3 OH276901 0.595 5.878 9.576 -0.7808 0.6304 -0.2332 6776TIP3 H176902 0.530 5.835 9.519 -1.6316 1.1721 0.3146 6776TIP3 H276903 0.584 5.971 9.558 -3.0592 1.0839 2.8016 6777TIP3 OH276904 11.047 5.106 9.600 -0.4759 0.3790 0.1174 6777TIP3 H176905 10.973 5.048 9.580 -0.0145 -0.5445 1.0120 6777TIP3 H276906 11.076 5.080 9.687 -0.0961 1.8122 0.4573 6778TIP3 OH276907 4.620 7.402 8.430 -0.2780 -1.0848 -0.3380 6778TIP3 H176908 4.531 7.377 8.409 -0.5882 -1.4591 1.2508 6778TIP3 H276909 4.668 7.319 8.435 0.0940 -0.9089 -0.8605 6779TIP3 OH276910 9.615 11.211 1.372 -0.1146 -0.5618 0.4428 6779TIP3 H176911 9.703 11.228 1.405 -0.1824 -0.5324 0.6156 6779TIP3 H276912 9.574 11.158 1.442 -0.8658 1.0208 1.2540 6780TIP3 OH276913 9.841 10.659 12.336 -0.3402 -0.1341 -1.1690 6780TIP3 H176914 9.838 10.582 12.279 0.9002 0.8064 -2.5881 6780TIP3 H276915 9.761 10.707 12.315 -1.0353 -0.9296 -0.4026 6781TIP3 OH276916 7.496 7.476 5.189 -0.3129 -0.3841 -0.3506 6781TIP3 H176917 7.587 7.484 5.218 0.7447 -2.8809 -2.5705 6781TIP3 H276918 7.469 7.389 5.219 -1.4187 -0.3186 -1.1190 6782TIP3 OH276919 2.640 11.129 1.114 0.2605 -0.0910 -0.2889 6782TIP3 H176920 2.634 11.081 1.032 0.4845 2.0683 -1.6403 6782TIP3 H276921 2.721 11.179 1.108 -0.0297 0.5923 0.9753 6783TIP3 OH276922 2.366 2.812 11.128 0.5869 -0.7970 0.0146 6783TIP3 H176923 2.455 2.805 11.094 1.3007 -2.4662 2.0517 6783TIP3 H276924 2.345 2.906 11.121 1.9746 -0.5567 -1.6447 6784TIP3 OH276925 9.715 6.826 9.644 0.3093 0.6539 -0.2182 6784TIP3 H176926 9.675 6.739 9.638 2.8062 -0.5339 -0.8472 6784TIP3 H276927 9.652 6.877 9.695 -1.5926 -1.2820 -0.4579 6785TIP3 OH276928 5.468 3.249 8.870 0.0902 -0.0559 0.3356 6785TIP3 H176929 5.435 3.226 8.783 -1.2275 -0.1964 0.8633 6785TIP3 H276930 5.547 3.301 8.852 -0.5980 0.5898 -0.9577 6786TIP3 OH276931 11.207 8.723 0.701 0.0027 -0.2655 0.4663 6786TIP3 H176932 11.293 8.681 0.702 -0.1068 -0.6690 -1.5096 6786TIP3 H276933 11.220 8.806 0.748 1.6814 0.0011 -0.3754 6787TIP3 OH276934 10.565 7.300 8.823 0.3077 0.2406 0.4582 6787TIP3 H176935 10.595 7.381 8.780 0.2550 0.1165 0.1854 6787TIP3 H276936 10.562 7.236 8.752 -1.8387 0.5642 0.1774 6788TIP3 OH276937 2.347 2.645 0.010 -0.7049 0.2313 0.2470 6788TIP3 H176938 2.336 2.728 0.056 0.3466 0.7814 -0.4760 6788TIP3 H276939 2.399 2.591 0.070 0.7095 0.9656 -0.2890 6789TIP3 OH276940 10.255 11.325 3.360 0.2116 -0.5362 -0.5723 6789TIP3 H176941 10.309 11.248 3.340 -0.8131 -1.6299 0.6857 6789TIP3 H276942 10.165 11.294 3.351 -0.2296 0.3108 0.6358 6790TIP3 OH276943 5.939 2.214 2.787 0.5278 -0.2913 -0.0103 6790TIP3 H176944 5.923 2.308 2.796 0.0904 -0.3277 -0.3871 6790TIP3 H276945 5.938 2.198 2.692 -0.6400 -0.8780 0.0814 6791TIP3 OH276946 10.184 1.946 11.474 0.2835 -0.6380 -0.5360 6791TIP3 H176947 10.176 2.041 11.478 1.6381 -0.5110 -0.6336 6791TIP3 H276948 10.270 1.927 11.510 -0.4783 -1.9394 0.6901 6792TIP3 OH276949 2.142 3.362 3.170 -0.4151 0.6672 -0.8826 6792TIP3 H176950 2.224 3.316 3.183 -0.3225 0.4260 -2.2154 6792TIP3 H276951 2.154 3.446 3.214 -0.2406 -0.1589 0.7455 6793TIP3 OH276952 6.380 6.260 9.247 -0.2409 0.1331 -0.1477 6793TIP3 H176953 6.417 6.257 9.336 -0.0782 -2.1868 -0.2198 6793TIP3 H276954 6.328 6.340 9.246 1.4788 1.3609 1.3070 6794TIP3 OH276955 10.761 2.595 10.204 -0.1073 -0.3530 0.0351 6794TIP3 H176956 10.682 2.583 10.257 0.7511 -1.8830 1.0633 6794TIP3 H276957 10.730 2.627 10.120 -1.7005 0.1883 0.7958 6795TIP3 OH276958 9.904 6.780 0.401 -0.1242 -0.2347 0.1462 6795TIP3 H176959 9.837 6.732 0.352 1.4987 -0.0843 -2.4138 6795TIP3 H276960 9.979 6.720 0.404 0.1446 0.1329 1.7209 6796TIP3 OH276961 6.475 8.910 2.263 0.5764 0.3061 0.4497 6796TIP3 H176962 6.405 8.966 2.295 0.3101 -0.1028 0.5915 6796TIP3 H276963 6.550 8.929 2.319 1.0159 1.7724 -0.5854 6797TIP3 OH276964 5.753 7.049 2.456 -0.3376 0.7769 0.1457 6797TIP3 H176965 5.751 7.142 2.478 0.2133 0.9179 -0.3669 6797TIP3 H276966 5.833 7.017 2.496 -1.2429 0.1752 1.5740 6798TIP3 OH276967 9.273 8.004 12.764 -0.1682 0.3782 -0.2426 6798TIP3 H176968 9.292 8.044 12.849 3.9698 0.5476 -1.0621 6798TIP3 H276969 9.267 8.078 12.703 -0.6757 0.1298 -0.5003 6799TIP3 OH276970 2.898 5.112 9.084 -0.1693 0.0200 -0.3260 6799TIP3 H176971 2.826 5.174 9.088 -2.0300 -2.0651 0.6675 6799TIP3 H276972 2.938 5.127 8.998 -0.4753 2.5707 -0.0927 6800TIP3 OH276973 6.613 7.925 12.691 -0.0737 0.0518 0.2703 6800TIP3 H176974 6.551 7.929 12.764 -0.3498 1.2091 -0.0107 6800TIP3 H276975 6.622 7.831 12.673 -0.4498 -0.2183 1.4027 6801TIP3 OH276976 8.905 5.465 2.774 0.3326 -0.6258 -0.1607 6801TIP3 H176977 8.889 5.524 2.848 1.3285 -1.4765 0.7606 6801TIP3 H276978 8.825 5.470 2.722 -0.9798 -1.0761 1.7186 6802TIP3 OH276979 3.446 9.038 2.332 -0.0841 0.1922 -0.1999 6802TIP3 H176980 3.459 8.991 2.250 -0.7622 -0.1997 -0.0897 6802TIP3 H276981 3.522 9.096 2.338 -0.2895 0.6123 -1.3614 6803TIP3 OH276982 3.870 8.127 11.372 0.2317 -0.4390 0.1346 6803TIP3 H176983 3.840 8.083 11.292 2.0844 -0.0423 -0.8343 6803TIP3 H276984 3.858 8.220 11.354 1.2117 -0.3185 0.0522 6804TIP3 OH276985 10.199 11.734 11.449 0.3737 -0.6144 0.2382 6804TIP3 H176986 10.277 11.778 11.416 -0.2233 1.1387 1.0743 6804TIP3 H276987 10.153 11.704 11.369 0.5194 0.7913 -0.3973 6805TIP3 OH276988 5.519 6.156 1.517 0.2066 0.3408 0.0292 6805TIP3 H176989 5.486 6.245 1.532 -1.6359 -0.4346 0.8433 6805TIP3 H276990 5.480 6.131 1.433 0.2046 0.0743 0.1110 6806TIP3 OH276991 5.620 9.894 0.630 -0.2028 -0.0185 0.0865 6806TIP3 H176992 5.624 9.984 0.663 0.1017 0.9050 -2.2754 6806TIP3 H276993 5.527 9.878 0.613 -0.3906 -0.5824 1.4716 6807TIP3 OH276994 3.045 0.899 10.070 0.1777 0.0852 -0.6054 6807TIP3 H176995 3.100 0.946 10.007 -1.1200 -0.1505 -1.9710 6807TIP3 H276996 3.044 0.809 10.038 0.6204 -0.3531 0.5696 6808TIP3 OH276997 0.760 0.815 3.385 0.0252 0.0513 0.1429 6808TIP3 H176998 0.787 0.875 3.454 -1.2216 1.7293 -0.7464 6808TIP3 H276999 0.818 0.834 3.311 0.4006 -0.6953 0.2387 6809TIP3 OH277000 5.438 0.329 12.960 -0.2501 0.0488 -0.0130 6809TIP3 H177001 5.518 0.336 12.908 0.2374 -0.9737 0.5776 6809TIP3 H277002 5.467 0.325 13.051 -0.9511 -0.4866 0.2049 6810TIP3 OH277003 0.812 6.038 11.903 -0.4676 0.1617 -0.0835 6810TIP3 H177004 0.753 6.027 11.829 -1.0435 1.6754 0.1196 6810TIP3 H277005 0.757 6.027 11.980 -0.0168 -0.6789 0.1274 6811TIP3 OH277006 0.969 3.204 2.407 -0.0371 -0.1600 0.2735 6811TIP3 H177007 0.921 3.262 2.467 -0.6646 0.0127 -0.3734 6811TIP3 H277008 1.035 3.260 2.366 0.6487 -0.3687 1.0763 6812TIP3 OH277009 2.275 7.118 0.033 -0.1132 0.0068 0.3014 6812TIP3 H177010 2.289 7.097 0.125 -2.0094 -0.7421 0.4563 6812TIP3 H277011 2.285 7.034 -0.013 0.5518 0.3245 -0.1493 6813TIP3 OH277012 7.136 9.218 1.335 -0.3611 0.0447 -0.6012 6813TIP3 H177013 7.043 9.201 1.346 -0.0714 -0.5691 1.1762 6813TIP3 H277014 7.151 9.210 1.240 -2.4497 2.1321 -1.1853 6814TIP3 OH277015 5.210 6.058 9.905 0.0304 -0.0366 -0.2519 6814TIP3 H177016 5.267 6.039 9.831 0.2617 0.9517 -0.3426 6814TIP3 H277017 5.157 6.132 9.876 -1.1912 -0.8218 -0.1052 6815TIP3 OH277018 3.400 7.040 10.199 -0.4906 -0.7368 0.5737 6815TIP3 H177019 3.462 6.976 10.164 -1.5595 -0.3343 -2.2911 6815TIP3 H277020 3.322 6.990 10.219 -0.4888 -0.6859 0.7144 6816TIP3 OH277021 11.472 11.119 9.565 -0.0102 0.1829 0.3160 6816TIP3 H177022 11.501 11.208 9.584 -0.1850 0.3981 -0.4125 6816TIP3 H277023 11.387 11.129 9.523 -1.0095 -0.4195 2.0393 6817TIP3 OH277024 3.893 10.341 1.557 -0.2440 -0.1695 -0.3172 6817TIP3 H177025 3.970 10.285 1.567 -0.2393 -0.3637 -1.3091 6817TIP3 H277026 3.837 10.294 1.496 -0.0308 1.1032 -1.5509 6818TIP3 OH277027 11.041 5.106 11.095 0.4259 -0.3611 0.3417 6818TIP3 H177028 11.117 5.145 11.052 0.6542 -1.2656 -0.1058 6818TIP3 H277029 11.077 5.070 11.177 0.8301 -2.1295 -0.5619 6819TIP3 OH277030 3.545 4.635 0.033 -0.1047 -0.8613 -0.2032 6819TIP3 H177031 3.491 4.646 -0.046 0.2846 -0.7950 -0.4636 6819TIP3 H277032 3.514 4.703 0.093 -0.1306 -0.6512 -0.4517 6820TIP3 OH277033 2.690 7.609 3.579 -0.2411 -0.3813 0.1282 6820TIP3 H177034 2.725 7.672 3.516 0.2536 -0.1101 0.6578 6820TIP3 H277035 2.767 7.580 3.628 -0.4629 -1.3768 -0.0813 6821TIP3 OH277036 0.999 8.470 3.352 0.5787 0.8106 -0.4391 6821TIP3 H177037 0.948 8.438 3.278 1.4280 0.1082 -0.7458 6821TIP3 H277038 1.034 8.554 3.323 0.7490 0.6291 -0.7777 6822TIP3 OH277039 4.629 0.235 9.772 0.1584 0.1796 0.6963 6822TIP3 H177040 4.544 0.273 9.791 -0.4951 -0.2744 -1.1695 6822TIP3 H277041 4.685 0.263 9.845 -1.6640 0.1363 2.1662 6823TIP3 OH277042 0.821 2.101 0.473 0.1327 -0.3022 0.2466 6823TIP3 H177043 0.892 2.047 0.440 0.3478 0.9300 -1.4430 6823TIP3 H277044 0.861 2.153 0.543 0.2484 -1.3325 0.9704 6824TIP3 OH277045 7.219 4.366 11.117 -0.1524 -0.0372 -0.2528 6824TIP3 H177046 7.134 4.323 11.125 -0.1121 0.0601 0.8484 6824TIP3 H277047 7.226 4.390 11.024 -1.2684 -0.1512 -0.3734 6825TIP3 OH277048 9.713 10.196 9.658 0.2554 0.5039 0.2043 6825TIP3 H177049 9.621 10.168 9.651 0.5580 -1.0959 1.8075 6825TIP3 H277050 9.718 10.275 9.605 -1.9756 0.4448 -0.1990 6826TIP3 OH277051 11.085 1.240 4.138 0.0599 -0.3096 0.6673 6826TIP3 H177052 11.126 1.291 4.069 -0.3384 0.2104 0.8043 6826TIP3 H277053 11.084 1.299 4.214 -2.1923 0.2120 0.2855 6827TIP3 OH277054 3.663 2.003 11.393 -0.7996 -1.0034 -0.0467 6827TIP3 H177055 3.652 1.924 11.340 -0.2921 -0.1666 -1.4524 6827TIP3 H277056 3.616 2.071 11.345 0.5907 0.0165 -0.0133 6828TIP3 OH277057 10.479 3.273 11.564 -0.1110 0.4137 0.3251 6828TIP3 H177058 10.498 3.361 11.597 1.8946 0.3036 -0.3665 6828TIP3 H277059 10.503 3.215 11.635 3.9114 0.1948 -0.9642 6829TIP3 OH277060 4.179 9.723 3.495 -0.0211 0.0617 -0.3437 6829TIP3 H177061 4.184 9.790 3.426 0.0917 0.5591 0.1369 6829TIP3 H277062 4.088 9.693 3.492 0.4687 -1.4253 -2.0823 6830TIP3 OH277063 10.677 1.355 9.983 0.0758 -0.1707 0.3790 6830TIP3 H177064 10.712 1.272 10.013 -0.6686 -2.2892 -3.8425 6830TIP3 H277065 10.754 1.408 9.963 0.5621 -0.1715 2.0877 6831TIP3 OH277066 5.773 10.128 3.025 -0.1751 -0.5883 -0.0902 6831TIP3 H177067 5.695 10.146 3.077 -0.1487 0.8240 -0.4869 6831TIP3 H277068 5.743 10.135 2.934 0.2332 -0.9251 -0.2561 6832TIP3 OH277069 4.872 2.195 1.797 -0.1161 0.6699 0.5790 6832TIP3 H177070 4.937 2.200 1.728 -0.2047 1.2075 0.5337 6832TIP3 H277071 4.879 2.278 1.844 -0.5191 0.5862 0.7989 6833TIP3 OH277072 5.263 8.781 10.401 0.6241 -0.8971 -0.2924 6833TIP3 H177073 5.261 8.692 10.435 -1.7897 -1.9170 -2.7368 6833TIP3 H277074 5.303 8.773 10.315 -0.5969 0.1498 -1.0010 6834TIP3 OH277075 4.040 4.856 11.838 -0.0075 0.4067 0.1000 6834TIP3 H177076 3.948 4.870 11.863 0.4346 3.0778 0.5094 6834TIP3 H277077 4.047 4.761 11.825 -1.8087 -0.4182 3.9317 6835TIP3 OH277078 9.795 10.931 12.798 -0.0050 -0.5042 0.0149 6835TIP3 H177079 9.755 10.887 12.723 0.2472 0.8275 -0.9434 6835TIP3 H277080 9.749 10.896 12.874 0.3024 -2.5098 -0.6725 6836TIP3 OH277081 1.099 6.399 9.654 0.1365 -0.0435 0.0500 6836TIP3 H177082 1.171 6.340 9.675 0.7558 1.0921 1.2988 6836TIP3 H277083 1.038 6.390 9.727 0.4941 1.1999 0.5294 6837TIP3 OH277084 8.594 1.111 10.066 -0.2971 0.1505 0.4267 6837TIP3 H177085 8.561 1.190 10.022 0.7721 -0.3514 -1.3603 6837TIP3 H277086 8.567 1.039 10.010 -1.7481 -0.8890 2.3254 6838TIP3 OH277087 0.089 8.766 12.125 -0.6861 0.2232 -0.4919 6838TIP3 H177088 0.113 8.837 12.066 -0.4380 0.0125 -0.6456 6838TIP3 H277089 -0.003 8.748 12.103 -0.1323 -0.9936 -2.0158 6839TIP3 OH277090 5.160 2.050 11.767 -0.6878 0.0097 0.4099 6839TIP3 H177091 5.090 2.101 11.726 -1.2080 -1.7658 -1.0619 6839TIP3 H277092 5.118 2.009 11.842 -0.5055 0.9911 1.0649 6840TIP3 OH277093 9.088 10.276 0.079 -0.4109 -0.4920 -0.8327 6840TIP3 H177094 9.122 10.211 0.019 1.9922 0.6854 -0.8676 6840TIP3 H277095 8.993 10.262 0.079 -0.1561 -2.6266 -2.3488 6841TIP3 OH277096 9.112 11.677 4.062 0.7453 0.2529 -0.6469 6841TIP3 H177097 9.197 11.633 4.061 0.1458 -1.0067 0.2099 6841TIP3 H277098 9.126 11.755 4.115 1.3821 0.0717 -0.5420 6842TIP3 OH277099 1.943 3.641 12.628 0.1523 0.1545 0.0192 6842TIP3 H177100 1.890 3.673 12.701 0.5967 1.2598 -0.1160 6842TIP3 H277101 2.016 3.595 12.669 -0.3525 -0.4584 0.2315 6843TIP3 OH277102 3.545 4.429 0.824 0.1127 0.0385 -0.3110 6843TIP3 H177103 3.462 4.394 0.789 0.2784 -2.8555 1.8457 6843TIP3 H277104 3.519 4.481 0.900 0.2350 -0.1884 -0.1149 6844TIP3 OH277105 5.059 2.879 11.344 -0.6187 -0.4604 -0.2017 6844TIP3 H177106 5.138 2.932 11.332 0.0884 -1.5513 -0.5630 6844TIP3 H277107 5.092 2.792 11.365 -1.7332 -0.9498 -0.4198 6845TIP3 OH277108 6.728 5.607 8.438 -0.2811 -0.0325 0.2569 6845TIP3 H177109 6.664 5.569 8.499 -0.5221 0.4917 0.3335 6845TIP3 H277110 6.697 5.696 8.423 0.7764 0.4528 0.7964 6846TIP3 OH277111 6.987 7.629 11.631 0.6102 0.7616 0.2062 6846TIP3 H177112 6.947 7.569 11.694 0.0642 0.6616 -0.2293 6846TIP3 H277113 7.081 7.612 11.638 0.3872 -1.5889 -1.3247 6847TIP3 OH277114 4.227 4.675 8.662 0.4732 0.3500 0.4385 6847TIP3 H177115 4.285 4.619 8.610 -0.0057 -1.4546 1.7421 6847TIP3 H277116 4.215 4.627 8.744 -3.2747 0.3095 0.0494 6848TIP3 OH277117 3.823 11.511 2.586 -0.0510 0.8748 0.6086 6848TIP3 H177118 3.810 11.422 2.553 -4.1504 1.0355 1.2520 6848TIP3 H277119 3.844 11.500 2.679 3.4063 0.6269 -0.0837 6849TIP3 OH277120 8.871 7.079 11.978 -0.1252 0.6255 -0.3902 6849TIP3 H177121 8.892 7.151 12.038 0.8954 -0.9918 1.3023 6849TIP3 H277122 8.789 7.042 12.012 1.2752 -1.3116 1.1360 6850TIP3 OH277123 4.393 3.592 3.088 0.1476 0.1602 0.4656 6850TIP3 H177124 4.413 3.521 3.027 -0.5272 1.8630 -1.9080 6850TIP3 H277125 4.313 3.565 3.132 -0.0193 -0.6209 -0.2960 6851TIP3 OH277126 1.834 4.911 9.960 -0.0435 -0.1127 0.1328 6851TIP3 H177127 1.889 4.970 9.909 0.3789 -0.5956 0.0220 6851TIP3 H277128 1.891 4.878 10.029 -1.2630 2.5085 2.5768 6852TIP3 OH277129 8.135 8.618 9.255 -0.2734 0.4271 0.2232 6852TIP3 H177130 8.122 8.591 9.345 0.2466 -0.0318 0.1666 6852TIP3 H277131 8.079 8.695 9.244 1.5003 2.0298 1.6832 6853TIP3 OH277132 4.625 3.838 1.994 0.4427 -0.0174 0.4141 6853TIP3 H177133 4.693 3.794 2.045 1.8270 0.5162 -0.9056 6853TIP3 H277134 4.647 3.931 1.999 -2.9028 0.8431 3.8575 6854TIP3 OH277135 0.167 6.610 12.231 -0.7468 0.0785 0.4727 6854TIP3 H177136 0.156 6.549 12.158 0.0171 -1.5094 1.6100 6854TIP3 H277137 0.089 6.597 12.285 0.8669 -2.5212 2.4618 6855TIP3 OH277138 0.086 8.100 10.078 0.4459 0.1476 -0.2457 6855TIP3 H177139 0.180 8.089 10.064 0.5038 1.1388 -0.7021 6855TIP3 H277140 0.080 8.172 10.141 0.0759 -2.0929 2.4960 6856TIP3 OH277141 6.888 3.760 4.474 0.1236 0.3533 0.5988 6856TIP3 H177142 6.972 3.803 4.458 0.8119 -1.0013 0.3615 6856TIP3 H277143 6.881 3.754 4.569 -0.4250 1.7730 0.6709 6857TIP3 OH277144 8.718 7.011 11.051 0.4603 0.5902 0.0543 6857TIP3 H177145 8.694 7.102 11.032 -0.0827 0.2085 -1.1701 6857TIP3 H277146 8.646 6.977 11.104 -0.9644 -0.0212 -2.1170 6858TIP3 OH277147 8.364 10.455 8.697 0.3870 -0.1825 -0.3185 6858TIP3 H177148 8.396 10.364 8.703 0.7652 0.0021 0.6975 6858TIP3 H277149 8.371 10.476 8.604 0.3667 -1.1732 -0.5601 6859TIP3 OH277150 0.746 6.122 12.771 -0.0901 -0.2490 -0.0581 6859TIP3 H177151 0.810 6.060 12.736 -0.4456 0.2456 -1.6660 6859TIP3 H277152 0.674 6.121 12.708 -0.1053 1.8142 -0.1348 6860TIP3 OH277153 0.846 8.278 2.653 0.0706 0.3454 -0.0324 6860TIP3 H177154 0.838 8.346 2.586 -0.7563 1.1246 0.8230 6860TIP3 H277155 0.938 8.278 2.677 0.4990 -0.3417 -1.5507 6861TIP3 OH277156 9.243 9.980 0.815 -0.2215 -0.3427 -0.3063 6861TIP3 H177157 9.209 9.927 0.743 0.1661 -2.4386 0.9772 6861TIP3 H277158 9.308 10.037 0.773 0.8526 -2.3148 -1.5114 6862TIP3 OH277159 11.618 6.943 11.312 0.3832 -0.4449 -0.0339 6862TIP3 H177160 11.677 7.016 11.329 -0.0677 -0.2965 0.9692 6862TIP3 H277161 11.533 6.984 11.296 0.2694 -0.7188 -0.1368 6863TIP3 OH277162 0.236 5.973 1.709 -0.1681 0.4016 -0.2473 6863TIP3 H177163 0.145 5.944 1.706 0.1473 -0.6340 -0.3155 6863TIP3 H277164 0.248 6.006 1.798 -0.7420 1.0558 -0.3977 6864TIP3 OH277165 11.170 3.448 9.615 0.3820 0.5789 -0.0282 6864TIP3 H177166 11.139 3.472 9.703 -1.5648 -2.5297 0.2870 6864TIP3 H277167 11.249 3.500 9.603 1.2875 0.4784 3.9746 6865TIP3 OH277168 2.663 8.966 2.331 0.0896 -0.6593 0.2591 6865TIP3 H177169 2.649 8.934 2.420 -3.9277 0.3330 0.1442 6865TIP3 H277170 2.623 8.899 2.275 0.7391 -0.2779 -0.6818 6866TIP3 OH277171 9.172 11.629 10.942 -0.4231 -0.6280 -0.5899 6866TIP3 H177172 9.140 11.582 10.865 2.2680 0.0479 -2.2690 6866TIP3 H277173 9.266 11.607 10.946 -0.3018 0.0215 2.0406 6867TIP3 OH277174 0.509 0.341 1.524 0.0131 -0.2862 -0.3014 6867TIP3 H177175 0.551 0.427 1.517 0.2881 -0.4388 -0.5797 6867TIP3 H277176 0.456 0.333 1.445 -0.9232 0.1003 0.2767 6868TIP3 OH277177 0.022 0.452 9.093 0.0606 0.1801 -0.1399 6868TIP3 H177178 -0.028 0.434 9.014 1.4210 0.7096 -1.1573 6868TIP3 H277179 0.045 0.545 9.087 -0.9028 0.5747 1.5389 6869TIP3 OH277180 10.205 8.067 0.546 0.0902 0.5886 0.4685 6869TIP3 H177181 10.204 8.071 0.451 2.8554 -2.1694 0.1643 6869TIP3 H277182 10.251 8.146 0.573 0.8087 0.5779 -0.6587 6870TIP3 OH277183 2.863 2.315 10.755 -0.1741 0.7539 0.1260 6870TIP3 H177184 2.956 2.330 10.772 0.2842 -1.0242 -0.6559 6870TIP3 H277185 2.861 2.264 10.674 -1.9054 1.8212 -0.5603 6871TIP3 OH277186 10.900 3.609 8.756 -0.1980 0.4541 0.0253 6871TIP3 H177187 10.841 3.652 8.695 -2.0475 -0.7310 0.8838 6871TIP3 H277188 10.900 3.665 8.834 1.3839 1.4534 -0.6541 6872TIP3 OH277189 3.073 4.358 3.107 0.2794 -0.2174 0.3732 6872TIP3 H177190 2.979 4.375 3.103 0.0229 -1.4305 0.8177 6872TIP3 H277191 3.113 4.435 3.068 -0.8455 0.8485 1.2353 6873TIP3 OH277192 7.694 10.430 3.422 0.1362 -0.2837 0.0399 6873TIP3 H177193 7.725 10.450 3.511 0.9151 -0.7662 -0.1094 6873TIP3 H277194 7.749 10.356 3.394 0.3700 0.2926 -1.0987 6874TIP3 OH277195 10.812 3.205 11.108 -0.5524 -0.2836 0.0487 6874TIP3 H177196 10.902 3.221 11.137 0.2662 -1.9047 -1.4398 6874TIP3 H277197 10.784 3.129 11.160 -0.4034 -0.8937 -0.7521 6875TIP3 OH277198 0.956 3.441 9.169 0.0794 0.2444 0.2202 6875TIP3 H177199 0.907 3.476 9.244 -0.1032 -0.5093 0.4570 6875TIP3 H277200 1.048 3.453 9.193 0.0206 0.1668 0.4913 6876TIP3 OH277201 7.198 6.256 11.053 -0.2990 -0.0362 -0.6758 6876TIP3 H177202 7.108 6.287 11.067 0.6558 2.1755 1.3823 6876TIP3 H277203 7.212 6.192 11.123 -0.5535 -1.1595 -1.6270 6877TIP3 OH277204 10.337 6.291 9.185 0.7038 -0.4692 0.3329 6877TIP3 H177205 10.291 6.375 9.195 2.0514 0.7034 -2.3978 6877TIP3 H277206 10.379 6.277 9.270 -0.0001 1.3379 1.0342 6878TIP3 OH277207 5.136 7.018 9.373 0.1473 0.3960 -0.0224 6878TIP3 H177208 5.041 7.016 9.382 -0.0674 1.9729 -1.4029 6878TIP3 H277209 5.168 7.045 9.460 -0.8437 2.0826 -0.1465 6879TIP3 OH277210 7.494 11.481 10.001 -0.3911 -0.5599 -0.0524 6879TIP3 H177211 7.577 11.525 10.019 0.5504 -1.1458 -2.5150 6879TIP3 H277212 7.496 11.465 9.907 -3.6972 0.1927 -0.3869 6880TIP3 OH277213 4.494 9.519 8.976 -0.6106 -0.3112 0.1379 6880TIP3 H177214 4.582 9.511 9.014 -0.0742 0.3420 -0.9080 6880TIP3 H277215 4.492 9.453 8.907 -0.4871 0.4852 -0.6422 6881TIP3 OH277216 1.259 1.339 11.047 -0.3726 0.2542 -0.1866 6881TIP3 H177217 1.312 1.415 11.025 0.2332 -0.1986 -0.3056 6881TIP3 H277218 1.247 1.293 10.964 -0.3884 0.0020 -0.0464 6882TIP3 OH277219 10.192 5.545 2.398 -0.4293 0.5314 0.0447 6882TIP3 H177220 10.214 5.485 2.468 -0.1590 2.6577 1.9026 6882TIP3 H277221 10.264 5.608 2.397 0.0501 0.0842 -2.8071 6883TIP3 OH277222 8.637 11.430 4.534 0.4686 -0.1796 -0.0336 6883TIP3 H177223 8.683 11.445 4.451 0.2952 -0.5278 -0.1924 6883TIP3 H277224 8.707 11.422 4.598 0.5869 1.0526 0.0262 6884TIP3 OH277225 6.966 11.585 10.705 -0.3073 -0.4741 0.2897 6884TIP3 H177226 6.899 11.517 10.715 -1.9066 0.8378 -0.9508 6884TIP3 H277227 6.997 11.575 10.615 -2.7522 2.2056 -1.0023 6885TIP3 OH277228 8.864 5.880 9.878 -0.4648 -0.2141 0.3778 6885TIP3 H177229 8.773 5.892 9.902 -0.2211 0.7002 0.8658 6885TIP3 H277230 8.861 5.846 9.788 -1.2285 2.4442 -0.6928 6886TIP3 OH277231 5.887 5.657 1.507 0.3646 -0.5414 -0.6515 6886TIP3 H177232 5.872 5.585 1.446 -3.2229 -0.0667 -0.5774 6886TIP3 H277233 5.800 5.693 1.524 1.7406 2.4796 0.9932 6887TIP3 OH277234 9.247 6.260 2.247 0.1914 -0.0171 -0.2691 6887TIP3 H177235 9.288 6.247 2.333 -0.7956 -0.3563 0.1686 6887TIP3 H277236 9.321 6.274 2.187 0.9215 -0.2981 0.5382 6888TIP3 OH277237 8.348 8.557 10.070 0.4591 0.4808 -0.4520 6888TIP3 H177238 8.330 8.612 10.147 -0.5848 0.1208 -0.4253 6888TIP3 H277239 8.309 8.605 9.997 0.1704 0.1235 -0.5350 6889TIP3 OH277240 0.964 1.196 1.438 0.2759 -0.4939 -0.1179 6889TIP3 H177241 1.043 1.198 1.491 0.9361 -0.3527 -1.0791 6889TIP3 H277242 0.966 1.277 1.388 -0.7124 -0.2819 0.1677 6890TIP3 OH277243 4.006 9.049 9.076 -0.7330 -0.5106 0.0574 6890TIP3 H177244 3.925 9.093 9.049 0.5926 0.7861 -2.0637 6890TIP3 H277245 4.075 9.113 9.060 0.7369 -1.5260 1.9571 6891TIP3 OH277246 8.934 6.517 0.348 0.1436 0.0268 0.3423 6891TIP3 H177247 8.839 6.522 0.353 0.0608 -2.0884 2.4026 6891TIP3 H277248 8.965 6.570 0.422 0.3889 -1.8320 1.6301 6892TIP3 OH277249 7.206 5.515 1.184 -0.4880 0.3601 0.1491 6892TIP3 H177250 7.112 5.526 1.200 -1.1021 -2.7362 -0.7517 6892TIP3 H277251 7.219 5.550 1.096 -0.8535 0.4683 0.1352 6893TIP3 OH277252 5.361 7.991 1.378 0.6671 -0.9378 0.2128 6893TIP3 H177253 5.355 7.986 1.473 1.9360 0.8148 0.4357 6893TIP3 H277254 5.358 8.085 1.359 -2.4464 -1.2713 -1.7337 6894TIP3 OH277255 6.483 1.693 2.917 0.5721 -0.2509 0.5352 6894TIP3 H177256 6.555 1.755 2.924 0.8503 -0.4602 -0.3588 6894TIP3 H277257 6.495 1.633 2.991 3.3666 -2.3919 -1.4821 6895TIP3 OH277258 7.245 8.634 10.817 0.2539 -0.5481 0.2881 6895TIP3 H177259 7.195 8.651 10.737 -0.6144 0.8793 1.0917 6895TIP3 H277260 7.194 8.675 10.887 1.6909 -0.5601 1.4012 6896TIP3 OH277261 8.323 11.277 11.381 0.2186 -0.2942 -0.5842 6896TIP3 H177262 8.413 11.254 11.404 0.2809 0.5822 0.0707 6896TIP3 H277263 8.287 11.317 11.460 -1.8083 -3.5239 0.3285 6897TIP3 OH277264 10.756 0.263 1.619 -0.1396 0.5616 0.5950 6897TIP3 H177265 10.836 0.292 1.663 0.7952 -0.8438 -0.0701 6897TIP3 H277266 10.729 0.337 1.565 -0.2887 1.6673 2.1208 6898TIP3 OH277267 8.304 1.613 3.010 -0.4139 -0.2271 1.1903 6898TIP3 H177268 8.342 1.557 3.077 -1.2621 -0.7278 1.2583 6898TIP3 H277269 8.211 1.618 3.031 -0.7037 -0.4101 0.0419 6899TIP3 OH277270 4.238 11.587 10.301 0.0275 0.1947 -0.4697 6899TIP3 H177271 4.201 11.517 10.355 1.2878 0.8136 1.2704 6899TIP3 H277272 4.320 11.610 10.344 -0.7674 3.3908 -0.4281 6900TIP3 OH277273 2.989 11.181 1.588 -0.5170 0.2955 -0.5299 6900TIP3 H177274 2.940 11.163 1.668 -0.3140 -1.2721 -0.7249 6900TIP3 H277275 3.060 11.239 1.616 -0.3271 -0.3950 0.4716 6901TIP3 OH277276 10.931 11.759 12.833 0.6141 -0.1525 0.3469 6901TIP3 H177277 10.863 11.805 12.783 0.5084 1.2766 1.7004 6901TIP3 H277278 10.888 11.680 12.864 0.1698 -0.2166 -0.4030 6902TIP3 OH277279 8.544 6.800 12.956 -0.0586 -0.4460 -0.5288 6902TIP3 H177280 8.564 6.878 13.009 0.0172 -1.3406 0.8028 6902TIP3 H277281 8.600 6.809 12.879 0.8065 0.2533 0.1534 6903TIP3 OH277282 3.385 5.916 9.578 -0.2011 0.6180 0.0387 6903TIP3 H177283 3.424 5.883 9.659 0.9447 0.8319 -0.4054 6903TIP3 H277284 3.379 6.010 9.590 0.4038 0.7022 -0.3004 6904TIP3 OH277285 7.546 11.411 1.451 0.0279 -0.1749 -0.6409 6904TIP3 H177286 7.619 11.473 1.441 -0.0787 0.3287 1.2883 6904TIP3 H277287 7.587 11.326 1.459 0.5956 0.2522 1.8873 6905TIP3 OH277288 1.590 9.419 9.591 0.1199 0.1125 -0.2260 6905TIP3 H177289 1.639 9.493 9.629 0.8127 0.8088 -2.3392 6905TIP3 H277290 1.624 9.342 9.637 -0.1206 1.0095 1.5346 6906TIP3 OH277291 1.494 4.486 10.913 0.5684 0.4193 0.2804 6906TIP3 H177292 1.509 4.535 10.994 -1.4186 0.5426 0.6250 6906TIP3 H277293 1.406 4.448 10.924 0.0634 0.7916 -2.0022 6907TIP3 OH277294 0.740 8.199 10.658 0.0182 0.0888 -0.3062 6907TIP3 H177295 0.714 8.139 10.588 -0.1894 -0.8819 0.5824 6907TIP3 H277296 0.658 8.238 10.688 -0.3578 -1.8883 1.5120 6908TIP3 OH277297 7.692 8.799 3.533 -0.3811 -0.5495 0.1454 6908TIP3 H177298 7.720 8.869 3.593 -0.8710 -0.1940 -0.0383 6908TIP3 H277299 7.618 8.758 3.577 -0.8187 -0.2100 -0.2662 6909TIP3 OH277300 3.320 10.287 4.555 -0.9597 0.2398 -0.3198 6909TIP3 H177301 3.388 10.287 4.622 -0.0399 1.3043 -1.2166 6909TIP3 H277302 3.244 10.327 4.597 -0.5743 0.3900 0.2462 6910TIP3 OH277303 3.402 2.807 12.602 0.6868 -0.0943 0.7066 6910TIP3 H177304 3.391 2.811 12.697 3.4906 -0.4822 1.1348 6910TIP3 H277305 3.485 2.762 12.589 1.6490 2.1462 -1.8548 6911TIP3 OH277306 11.492 8.898 2.296 -0.0866 -0.4094 -0.0233 6911TIP3 H177307 11.490 8.974 2.239 2.1032 -0.0304 0.3062 6911TIP3 H277308 11.579 8.900 2.337 0.0370 -3.0186 0.0579 6912TIP3 OH277309 5.923 3.633 0.724 0.0764 0.5762 -0.0998 6912TIP3 H177310 5.898 3.686 0.648 -0.8424 -0.8678 -0.8538 6912TIP3 H277311 5.848 3.575 0.739 0.6663 0.1302 1.2736 6913TIP3 OH277312 1.136 1.162 1.642 0.8746 0.1180 -0.0371 6913TIP3 H177313 1.214 1.208 1.674 0.7788 -0.4132 1.0049 6913TIP3 H277314 1.148 1.072 1.672 0.2489 -0.1527 -0.5860 6914TIP3 OH277315 10.288 6.847 9.580 0.4345 -0.1090 0.1955 6914TIP3 H177316 10.351 6.795 9.530 -0.5633 -2.1817 0.9893 6914TIP3 H277317 10.234 6.889 9.513 0.7188 -0.7992 -0.4873 6915TIP3 OH277318 0.021 9.269 3.959 -0.5413 0.3427 -0.0475 6915TIP3 H177319 0.019 9.354 3.917 0.6081 1.0159 1.1920 6915TIP3 H277320 0.028 9.206 3.887 -1.9495 1.2200 -1.0049 6916TIP3 OH277321 11.652 0.140 9.437 0.1453 0.2076 0.2228 6916TIP3 H177322 11.597 0.178 9.505 -0.5822 -1.2390 0.4753 6916TIP3 H277323 11.701 0.070 9.481 0.8547 0.2948 -0.3946 6917TIP3 OH277324 9.849 5.178 1.292 -0.0084 -0.9972 -0.1892 6917TIP3 H177325 9.876 5.101 1.343 3.0930 1.0518 1.6395 6917TIP3 H277326 9.760 5.196 1.321 1.2581 -0.4854 4.1707 6918TIP3 OH277327 10.304 10.241 4.596 0.2451 0.2840 -0.6816 6918TIP3 H177328 10.221 10.194 4.606 -1.1004 2.2010 -2.0122 6918TIP3 H277329 10.348 10.230 4.681 -1.5765 -0.4137 0.2336 6919TIP3 OH277330 6.448 8.401 8.219 0.9272 -0.0599 0.8771 6919TIP3 H177331 6.404 8.484 8.202 1.1850 -0.6397 -3.6856 6919TIP3 H277332 6.539 8.425 8.238 0.8382 0.7148 0.3347 6920TIP3 OH277333 8.374 1.768 0.951 0.9897 -0.0626 -0.3314 6920TIP3 H177334 8.458 1.815 0.956 1.3158 -0.7604 2.3297 6920TIP3 H277335 8.399 1.675 0.949 0.3017 -0.2814 -3.6413 6921TIP3 OH277336 0.939 9.219 8.808 -0.2732 0.2468 0.6188 6921TIP3 H177337 0.923 9.132 8.773 1.6289 0.4784 -0.9648 6921TIP3 H277338 0.921 9.279 8.735 0.4419 1.0197 1.0608 6922TIP3 OH277339 7.666 7.708 8.275 0.3657 0.0105 -0.1533 6922TIP3 H177340 7.632 7.622 8.250 -1.2040 0.9824 -1.5697 6922TIP3 H277341 7.761 7.699 8.269 0.1821 -1.0909 -2.2085 6923TIP3 OH277342 2.286 0.811 2.678 -0.3424 -0.5362 0.3414 6923TIP3 H177343 2.344 0.815 2.602 -0.6975 2.4197 0.0986 6923TIP3 H277344 2.206 0.770 2.645 0.0436 -0.6572 -0.4760 6924TIP3 OH277345 5.585 9.248 2.635 0.4038 0.1246 -0.5559 6924TIP3 H177346 5.536 9.309 2.690 2.0940 -0.2596 1.5096 6924TIP3 H277347 5.518 9.190 2.598 -0.7906 -0.1209 1.8001 6925TIP3 OH277348 7.840 4.101 10.157 -0.4527 0.4140 0.5283 6925TIP3 H177349 7.889 4.182 10.144 -0.3389 0.4901 1.3895 6925TIP3 H277350 7.798 4.084 10.072 2.4864 -0.6384 -0.8297 6926TIP3 OH277351 8.826 2.424 3.546 -0.3089 -0.0863 0.0038 6926TIP3 H177352 8.747 2.428 3.599 1.2557 -1.0195 2.6221 6926TIP3 H277353 8.865 2.511 3.555 1.5022 -1.0441 3.2246 6927TIP3 OH277354 5.607 1.766 8.813 -0.1421 -0.1022 -0.0854 6927TIP3 H177355 5.555 1.685 8.804 0.4834 -0.4330 -0.9232 6927TIP3 H277356 5.666 1.764 8.738 -0.0692 1.1134 -0.0818 6928TIP3 OH277357 3.604 7.275 4.325 0.4186 -0.6318 -0.3980 6928TIP3 H177358 3.638 7.187 4.311 1.5358 -0.4956 1.1506 6928TIP3 H277359 3.522 7.262 4.374 0.2612 -0.8147 -0.7047 6929TIP3 OH277360 3.781 3.705 1.906 -0.0401 0.0915 0.3603 6929TIP3 H177361 3.858 3.651 1.927 -0.4703 0.2134 2.4446 6929TIP3 H277362 3.818 3.782 1.862 0.9208 -0.3601 0.3352 6930TIP3 OH277363 0.843 9.142 12.972 0.9665 0.3872 0.0317 6930TIP3 H177364 0.890 9.105 13.047 0.4821 0.1526 0.2254 6930TIP3 H277365 0.866 9.084 12.899 0.7443 0.0931 0.1908 6931TIP3 OH277366 9.034 3.278 11.906 0.0832 -0.2655 -0.5663 6931TIP3 H177367 8.978 3.213 11.949 -0.6992 1.1061 0.5654 6931TIP3 H277368 9.106 3.291 11.967 1.2428 -1.4025 -1.6393 6932TIP3 OH277369 0.941 0.896 11.479 -0.6494 -0.0904 -0.3377 6932TIP3 H177370 0.871 0.903 11.414 -0.7816 0.2409 -0.1657 6932TIP3 H277371 0.938 0.804 11.508 -0.8268 -0.1474 -0.5342 6933TIP3 OH277372 10.900 11.221 3.589 0.0968 -0.4180 0.1269 6933TIP3 H177373 10.848 11.186 3.661 -0.1432 -0.6594 -0.1636 6933TIP3 H277374 10.974 11.162 3.582 1.9597 1.4172 2.3581 6934TIP3 OH277375 0.461 11.399 4.810 0.1648 0.0838 -0.4030 6934TIP3 H177376 0.557 11.392 4.815 0.3530 1.3171 -1.6527 6934TIP3 H277377 0.429 11.319 4.852 1.7959 -1.8662 -2.5795 6935TIP3 OH277378 7.091 2.300 12.148 -0.2975 0.1248 -0.5188 6935TIP3 H177379 7.177 2.341 12.154 -1.0796 1.9550 -0.9635 6935TIP3 H277380 7.048 2.345 12.076 -1.9927 -0.0104 0.3429 6936TIP3 OH277381 8.925 10.222 4.609 0.3650 0.6080 0.0062 6936TIP3 H177382 8.963 10.171 4.681 -0.2653 -1.1013 -0.8075 6936TIP3 H277383 8.841 10.252 4.643 1.0671 1.8041 0.7565 6937TIP3 OH277384 2.483 3.232 4.466 -0.2148 0.7244 -0.0028 6937TIP3 H177385 2.557 3.293 4.460 -0.1971 0.6366 -0.8520 6937TIP3 H277386 2.427 3.256 4.392 0.2140 -0.8430 -0.8752 6938TIP3 OH277387 11.157 6.437 3.644 0.3358 0.0162 -0.2533 6938TIP3 H177388 11.153 6.485 3.727 -0.8465 -2.2459 1.1018 6938TIP3 H277389 11.247 6.403 3.641 0.8106 1.2418 -0.6414 6939TIP3 OH277390 9.401 2.610 9.011 0.3100 0.1650 0.1540 6939TIP3 H177391 9.488 2.570 9.014 -1.0092 -2.9794 3.5276 6939TIP3 H277392 9.345 2.542 8.975 -1.4288 0.4427 2.2162 6940TIP3 OH277393 0.956 6.381 2.488 -0.2877 0.3704 -0.2206 6940TIP3 H177394 1.023 6.356 2.424 -1.7991 1.7014 -2.4666 6940TIP3 H277395 0.939 6.301 2.538 0.2038 -1.0532 -2.2206 6941TIP3 OH277396 11.126 3.628 0.543 -0.1824 -0.3273 0.0655 6941TIP3 H177397 11.152 3.541 0.516 0.4011 -0.4431 0.9530 6941TIP3 H277398 11.207 3.679 0.544 -0.0368 -0.4917 2.1178 6942TIP3 OH277399 9.118 0.212 2.936 -0.0529 0.2363 -0.2679 6942TIP3 H177400 9.032 0.225 2.977 0.2728 0.3498 0.3979 6942TIP3 H277401 9.100 0.157 2.860 -0.5604 -0.7822 0.5617 6943TIP3 OH277402 3.642 2.803 2.821 -0.1154 0.9136 0.0342 6943TIP3 H177403 3.587 2.864 2.870 -2.2649 -1.0977 0.3139 6943TIP3 H277404 3.588 2.775 2.747 1.0340 -0.1498 -0.4439 6944TIP3 OH277405 9.307 8.061 2.732 0.2612 0.1508 -0.2587 6944TIP3 H177406 9.245 7.992 2.708 -0.7879 1.0585 -0.2478 6944TIP3 H277407 9.321 8.049 2.826 0.1981 -0.1348 -0.2853 6945TIP3 OH277408 2.193 3.780 3.893 -0.0038 -0.0522 0.4614 6945TIP3 H177409 2.111 3.753 3.936 0.1745 -2.8048 -0.6710 6945TIP3 H277410 2.254 3.796 3.965 -0.9228 -0.2166 1.3035 6946TIP3 OH277411 4.379 9.849 10.870 0.2257 -0.8374 0.0145 6946TIP3 H177412 4.453 9.797 10.838 0.0370 -0.7620 -0.5549 6946TIP3 H277413 4.304 9.791 10.861 0.2138 -0.9362 0.6535 6947TIP3 OH277414 10.825 11.554 0.585 -0.0538 -0.4920 -0.2193 6947TIP3 H177415 10.847 11.496 0.659 0.5931 -2.2925 -1.7438 6947TIP3 H277416 10.910 11.584 0.553 -0.3503 0.6190 -0.0005 6948TIP3 OH277417 9.641 9.488 8.902 0.0353 -0.3630 -0.2411 6948TIP3 H177418 9.648 9.393 8.897 -1.7875 -0.6051 0.8814 6948TIP3 H277419 9.727 9.520 8.876 0.8434 -2.3350 -0.1460 6949TIP3 OH277420 0.937 2.345 8.103 -0.0660 -0.1625 0.4793 6949TIP3 H177421 0.847 2.358 8.133 0.0750 0.2789 0.7206 6949TIP3 H277422 0.932 2.354 8.008 -0.6345 -2.2585 0.2582 6950TIP3 OH277423 6.232 1.673 2.034 -0.0109 0.3514 -0.4972 6950TIP3 H177424 6.162 1.693 2.096 -1.0811 1.6817 -2.0374 6950TIP3 H277425 6.195 1.695 1.949 2.4378 1.5366 -1.3449 6951TIP3 OH277426 3.287 7.772 10.935 0.1349 0.1257 -0.3738 6951TIP3 H177427 3.237 7.770 11.016 0.0863 0.0657 -0.4052 6951TIP3 H277428 3.373 7.804 10.960 0.4366 -0.8462 -0.1300 6952TIP3 OH277429 6.997 5.508 3.103 -0.2683 0.6330 0.2405 6952TIP3 H177430 7.075 5.563 3.092 -0.2880 0.6911 0.3956 6952TIP3 H277431 7.032 5.420 3.121 -0.2053 0.1966 -1.7854 6953TIP3 OH277432 11.186 8.732 5.176 0.3523 -0.2561 0.3971 6953TIP3 H177433 11.143 8.817 5.190 -0.9532 -1.0176 1.2530 6953TIP3 H277434 11.226 8.712 5.261 2.4862 0.4292 -0.3780 6954TIP3 OH277435 8.444 10.240 0.220 0.1225 -0.6206 0.4668 6954TIP3 H177436 8.503 10.165 0.220 0.3520 -0.4606 -0.7010 6954TIP3 H277437 8.401 10.237 0.135 -0.4550 0.1234 0.7179 6955TIP3 OH277438 8.016 7.523 8.704 -0.1020 0.2937 -0.2574 6955TIP3 H177439 8.056 7.454 8.652 0.7586 0.0619 0.6944 6955TIP3 H277440 8.009 7.597 8.644 1.0016 0.0782 -0.6751 6956TIP3 OH277441 4.705 6.109 12.558 0.3590 0.7234 0.1411 6956TIP3 H177442 4.616 6.117 12.593 0.9717 -0.9059 2.2941 6956TIP3 H277443 4.721 6.192 12.514 -1.2166 2.2554 2.2275 6957TIP3 OH277444 11.279 0.820 1.954 0.3627 0.1667 0.0990 6957TIP3 H177445 11.243 0.734 1.976 1.2048 -0.0627 0.6336 6957TIP3 H277446 11.237 0.880 2.016 2.8144 -0.4967 2.5729 6958TIP3 OH277447 11.520 2.639 1.121 -0.6167 -0.3435 -0.5813 6958TIP3 H177448 11.585 2.635 1.050 -1.2241 -1.0811 -1.1059 6958TIP3 H277449 11.485 2.728 1.115 2.7266 1.3798 1.9158 6959TIP3 OH277450 0.592 6.605 3.606 1.1911 -0.2453 0.1784 6959TIP3 H177451 0.599 6.540 3.536 -0.7833 0.2537 -0.5366 6959TIP3 H277452 0.526 6.666 3.576 -0.0328 -0.2209 2.6519 6960TIP3 OH277453 1.495 5.796 12.240 -0.0336 -0.1569 0.2681 6960TIP3 H177454 1.422 5.782 12.180 0.4504 0.4111 -0.4806 6960TIP3 H277455 1.563 5.835 12.185 -0.1687 2.0241 1.5356 6961TIP3 OH277456 0.451 7.309 3.991 -0.0155 0.0230 -0.3230 6961TIP3 H177457 0.405 7.348 4.065 0.5044 1.5993 -0.7876 6961TIP3 H277458 0.535 7.279 4.028 -0.5340 -0.9569 0.0938 6962TIP3 OH277459 2.734 10.810 12.543 0.1161 0.0929 -0.2102 6962TIP3 H177460 2.757 10.903 12.543 -1.2397 0.4675 -1.5687 6962TIP3 H277461 2.740 10.784 12.451 -0.1144 -1.0163 0.0745 6963TIP3 OH277462 0.657 1.823 2.640 0.1064 0.5768 0.0409 6963TIP3 H177463 0.667 1.737 2.681 -1.3551 0.4373 0.1661 6963TIP3 H277464 0.653 1.804 2.546 0.9169 0.6369 -0.0123 6964TIP3 OH277465 4.018 0.169 12.037 0.0852 -0.0981 -0.6201 6964TIP3 H177466 4.029 0.088 11.987 -1.2276 0.2011 -1.4473 6964TIP3 H277467 3.947 0.149 12.098 0.9037 -0.0906 0.3678 6965TIP3 OH277468 8.076 11.669 10.976 0.9108 -0.1986 0.4158 6965TIP3 H177469 8.040 11.598 11.029 0.8714 -1.2684 -0.9795 6965TIP3 H277470 8.000 11.709 10.935 0.9001 0.9203 1.4636 6966TIP3 OH277471 4.836 8.317 10.738 -0.0974 0.4396 -0.0766 6966TIP3 H177472 4.828 8.411 10.722 -3.1738 0.0138 -1.7984 6966TIP3 H277473 4.778 8.300 10.812 -1.1322 -0.3157 -1.0239 6967TIP3 OH277474 10.110 4.157 2.802 -0.1379 0.0477 -0.3119 6967TIP3 H177475 10.054 4.189 2.732 -0.5066 -0.0930 -0.0869 6967TIP3 H277476 10.199 4.168 2.769 -0.3256 -0.6239 -1.0694 6968TIP3 OH277477 8.995 10.434 11.840 0.5553 -0.4407 -0.0316 6968TIP3 H177478 9.020 10.448 11.931 -0.2275 3.1687 -0.2389 6968TIP3 H277479 8.900 10.428 11.841 0.3146 2.0426 -0.7268 6969TIP3 OH277480 8.383 9.176 4.870 -0.2874 0.2636 -0.4416 6969TIP3 H177481 8.401 9.087 4.840 -3.3724 -0.2198 -1.1265 6969TIP3 H277482 8.458 9.227 4.838 0.3799 -1.6517 -2.1707 6970TIP3 OH277483 0.861 10.919 12.932 -0.5771 -0.1874 0.3332 6970TIP3 H177484 0.852 10.899 12.839 -0.0148 0.1590 0.2036 6970TIP3 H277485 0.781 10.883 12.972 -1.0072 0.0064 -0.3343 6971TIP3 OH277486 8.451 7.118 3.723 -0.3477 0.3053 0.0200 6971TIP3 H177487 8.462 7.204 3.683 -0.8565 -0.4606 -1.9003 6971TIP3 H277488 8.356 7.108 3.732 -0.3565 -0.4633 -0.7912 6972TIP3 OH277489 8.837 6.246 2.099 -0.1337 0.4134 -0.0703 6972TIP3 H177490 8.867 6.160 2.068 0.9995 0.6378 0.3826 6972TIP3 H277491 8.879 6.257 2.184 0.8182 2.0099 -0.7104 6973TIP3 OH277492 11.476 8.853 10.119 -0.4395 -0.2555 0.6754 6973TIP3 H177493 11.450 8.764 10.144 1.5121 -0.9200 0.5000 6973TIP3 H277494 11.555 8.841 10.066 -1.9885 1.3737 -2.2888 6974TIP3 OH277495 3.340 2.499 1.573 -0.2796 0.0443 1.1932 6974TIP3 H177496 3.332 2.518 1.480 2.8441 1.0181 1.0166 6974TIP3 H277497 3.297 2.573 1.616 -2.7448 -0.9605 0.6386 6975TIP3 OH277498 8.123 7.315 4.521 0.0119 0.1182 -0.2984 6975TIP3 H177499 8.080 7.236 4.555 -1.4500 0.6023 -0.9217 6975TIP3 H277500 8.210 7.286 4.495 0.5705 -0.6328 2.1851 6976TIP3 OH277501 6.889 10.662 1.843 -0.2241 -0.2509 -0.5267 6976TIP3 H177502 6.920 10.713 1.768 -1.6867 0.0954 -0.9114 6976TIP3 H277503 6.958 10.597 1.857 0.3821 0.0920 -1.7457 6977TIP3 OH277504 1.697 6.436 9.345 -0.1406 -0.2261 -0.3844 6977TIP3 H177505 1.646 6.512 9.316 -0.5990 -0.3522 0.0656 6977TIP3 H277506 1.632 6.376 9.380 0.3084 -0.4523 0.0755 6978TIP3 OH277507 6.307 1.066 10.402 -0.1368 0.0423 0.5548 6978TIP3 H177508 6.221 1.024 10.410 -0.2428 0.0280 -0.4685 6978TIP3 H277509 6.359 1.005 10.350 0.3883 0.2061 0.8788 6979TIP3 OH277510 3.128 6.332 4.808 -0.4602 0.0999 -0.0874 6979TIP3 H177511 3.051 6.381 4.839 -1.0765 0.2345 -1.7068 6979TIP3 H277512 3.096 6.243 4.793 0.3188 -0.4913 1.4963 6980TIP3 OH277513 8.417 2.595 8.448 -0.1347 -0.1242 -0.2297 6980TIP3 H177514 8.373 2.558 8.371 -0.6509 0.4126 -0.2019 6980TIP3 H277515 8.378 2.682 8.458 1.3852 0.6290 -0.5719 6981TIP3 OH277516 9.746 4.697 2.754 0.3259 -0.5589 0.7005 6981TIP3 H177517 9.732 4.611 2.794 -0.2399 0.2064 2.2011 6981TIP3 H277518 9.660 4.724 2.724 0.3211 -0.0954 1.1225 6982TIP3 OH277519 10.940 7.594 11.081 0.1572 0.0462 -0.3727 6982TIP3 H177520 10.955 7.549 11.164 -0.2029 -0.8085 -0.7583 6982TIP3 H277521 10.864 7.550 11.043 0.7490 -0.0541 -1.4967 6983TIP3 OH277522 1.511 3.607 11.533 -0.3276 -0.3210 0.2775 6983TIP3 H177523 1.485 3.651 11.452 -1.3902 0.7331 1.1583 6983TIP3 H277524 1.552 3.676 11.586 1.8365 -1.3388 0.0476 6984TIP3 OH277525 8.360 1.499 1.367 0.5307 -0.5114 -0.6150 6984TIP3 H177526 8.342 1.593 1.362 0.8741 -0.4793 -1.4708 6984TIP3 H277527 8.450 1.494 1.398 0.7520 -0.5323 -1.2462 6985TIP3 OH277528 9.493 6.403 11.436 -0.6646 0.1470 0.3511 6985TIP3 H177529 9.460 6.327 11.389 -1.2153 -0.3053 1.4468 6985TIP3 H277530 9.464 6.478 11.385 0.7727 -0.3698 -1.3194 6986TIP3 OH277531 2.573 6.392 2.670 -0.5152 0.2231 -0.1561 6986TIP3 H177532 2.612 6.447 2.602 0.7595 -1.1105 -0.5320 6986TIP3 H277533 2.479 6.407 2.660 -0.2784 1.1638 -1.2643 6987TIP3 OH277534 5.012 2.073 0.720 0.1521 -0.1429 -0.2572 6987TIP3 H177535 4.949 2.025 0.666 -0.9651 0.5218 0.4233 6987TIP3 H277536 5.005 2.164 0.691 -0.7392 0.2980 1.1960 6988TIP3 OH277537 7.821 6.391 9.195 0.7363 -0.7833 0.4640 6988TIP3 H177538 7.789 6.427 9.277 2.0325 -1.6865 1.4089 6988TIP3 H277539 7.837 6.298 9.213 -0.5065 -1.3925 -1.2921 6989TIP3 OH277540 0.460 5.303 2.066 -0.0569 0.6996 -0.4202 6989TIP3 H177541 0.485 5.396 2.060 1.6033 0.2568 -0.7033 6989TIP3 H277542 0.431 5.280 1.978 0.4216 0.7069 -0.5794 6990TIP3 OH277543 10.359 1.432 10.924 0.3957 0.2570 -0.8603 6990TIP3 H177544 10.342 1.338 10.919 -1.4208 0.4736 0.4114 6990TIP3 H277545 10.452 1.439 10.947 0.3626 -1.2270 -0.2236 6991TIP3 OH277546 9.761 10.776 4.128 -0.3248 -0.4110 -0.2106 6991TIP3 H177547 9.763 10.744 4.219 -0.4030 -2.2916 -0.8307 6991TIP3 H277548 9.668 10.780 4.106 -0.3201 0.3634 -0.1259 6992TIP3 OH277549 10.662 6.284 0.335 -0.0563 -0.0020 -0.5394 6992TIP3 H177550 10.626 6.300 0.422 -0.8912 0.5122 -0.9648 6992TIP3 H277551 10.626 6.199 0.310 -0.2532 0.0965 -0.5954 6993TIP3 OH277552 9.318 1.088 3.421 -0.0897 0.3660 0.5877 6993TIP3 H177553 9.351 1.025 3.357 -1.3009 0.3118 -0.0205 6993TIP3 H277554 9.276 1.033 3.488 -0.9335 0.5117 0.1829 6994TIP3 OH277555 7.931 11.333 4.571 -0.5569 -0.3326 0.8810 6994TIP3 H177556 7.978 11.291 4.643 -0.7848 1.2010 1.9729 6994TIP3 H277557 7.871 11.265 4.540 1.1484 -1.7752 0.5714 6995TIP3 OH277558 2.361 0.134 9.248 -0.2321 0.3706 0.6324 6995TIP3 H177559 2.267 0.122 9.239 -0.1933 -0.8906 1.6337 6995TIP3 H277560 2.382 0.098 9.334 1.1962 0.4392 0.3422 6996TIP3 OH277561 8.344 0.888 0.270 0.1309 -0.2252 0.3120 6996TIP3 H177562 8.400 0.955 0.310 0.3691 -0.0253 -0.3472 6996TIP3 H277563 8.368 0.808 0.316 -0.4167 0.1912 1.3626 6997TIP3 OH277564 7.477 11.169 9.943 0.7230 0.1672 -0.5176 6997TIP3 H177565 7.485 11.103 10.012 0.2021 1.8230 1.2358 6997TIP3 H277566 7.546 11.233 9.963 -1.3878 2.3239 0.5168 6998TIP3 OH277567 6.452 0.551 0.671 0.4553 0.0232 -0.6612 6998TIP3 H177568 6.381 0.494 0.640 0.9984 -1.7458 1.1433 6998TIP3 H277569 6.456 0.622 0.606 -3.4629 0.6605 -0.4090 6999TIP3 OH277570 3.531 1.278 2.143 0.2563 -0.2254 -0.2971 6999TIP3 H177571 3.468 1.321 2.086 0.9466 0.6577 -0.4183 6999TIP3 H277572 3.493 1.285 2.231 0.7806 1.5035 -0.1733 7000TIP3 OH277573 6.557 11.182 4.162 0.5195 0.0785 -0.4889 7000TIP3 H177574 6.641 11.210 4.199 0.2120 -0.8282 1.0100 7000TIP3 H277575 6.577 11.158 4.072 1.6952 0.6945 -0.4067 7001TIP3 OH277576 3.579 10.822 0.655 0.5080 0.4290 -0.6076 7001TIP3 H177577 3.532 10.905 0.651 -0.2675 -0.0449 -1.5530 7001TIP3 H277578 3.665 10.846 0.690 -0.4775 1.2731 1.4018 7002TIP3 OH277579 5.407 4.297 9.091 0.4752 0.2891 0.6256 7002TIP3 H177580 5.424 4.268 9.001 2.0986 -0.8006 1.2419 7002TIP3 H277581 5.333 4.357 9.083 -0.2007 -0.7138 -1.2776 7003TIP3 OH277582 5.340 1.624 3.107 -0.5487 0.5140 0.5236 7003TIP3 H177583 5.322 1.530 3.112 -0.4420 0.4273 -0.4944 7003TIP3 H277584 5.434 1.631 3.126 -0.6658 0.4767 1.1323 7004TIP3 OH277585 0.614 0.034 12.687 0.2926 0.5653 0.4098 7004TIP3 H177586 0.612 0.124 12.654 -0.4306 0.5509 0.4053 7004TIP3 H277587 0.524 0.016 12.715 0.2440 -0.4307 -0.3290 7005TIP3 OH277588 3.264 5.620 9.420 -0.0980 0.6212 0.4540 7005TIP3 H177589 3.199 5.572 9.370 -0.4720 0.1220 1.3864 7005TIP3 H277590 3.254 5.712 9.393 -2.4541 0.8605 1.8665 7006TIP3 OH277591 5.834 7.627 3.593 -0.2389 -0.0942 0.2661 7006TIP3 H177592 5.903 7.694 3.596 0.7352 -1.0777 0.4355 7006TIP3 H277593 5.804 7.626 3.502 -2.3421 2.5826 0.8015 7007TIP3 OH277594 3.853 1.017 4.564 -0.3692 0.3398 0.3647 7007TIP3 H177595 3.757 1.013 4.556 -0.4889 0.9029 1.4326 7007TIP3 H277596 3.873 1.110 4.569 0.0814 0.1970 1.6901 7008TIP3 OH277597 4.304 9.733 2.744 0.5215 0.0340 0.4118 7008TIP3 H177598 4.346 9.648 2.735 0.5305 0.2494 -2.5408 7008TIP3 H277599 4.356 9.778 2.811 0.2716 -2.3225 2.3484 7009TIP3 OH277600 11.021 4.404 4.196 0.3471 0.1119 -0.4664 7009TIP3 H177601 10.978 4.421 4.279 -0.3557 1.6715 -1.1092 7009TIP3 H277602 11.082 4.476 4.185 2.5295 -1.5638 -0.0235 7010TIP3 OH277603 11.106 7.462 10.260 -0.6139 0.1132 -0.3638 7010TIP3 H177604 11.103 7.400 10.188 0.4209 1.5561 -1.7169 7010TIP3 H277605 11.106 7.408 10.339 0.6365 -1.6125 -1.4902 7011TIP3 OH277606 10.475 1.064 2.065 -0.0266 0.3638 -0.1633 7011TIP3 H177607 10.435 1.141 2.106 0.3832 1.0126 -0.9337 7011TIP3 H277608 10.520 1.099 1.988 1.3018 -0.4606 0.2043 7012TIP3 OH277609 10.247 1.279 1.310 -0.0517 -0.4326 0.0860 7012TIP3 H177610 10.165 1.261 1.264 -1.3286 0.0739 2.0694 7012TIP3 H277611 10.307 1.309 1.241 -1.3632 -1.2086 -1.4715 7013TIP3 OH277612 1.366 10.297 9.962 0.3038 0.1970 -0.7584 7013TIP3 H177613 1.325 10.318 9.878 -0.7663 0.1819 -0.2622 7013TIP3 H277614 1.383 10.382 10.002 -1.1717 0.2136 -0.0886 7014TIP3 OH277615 9.720 7.787 3.949 -0.7071 -0.1640 -0.2252 7014TIP3 H177616 9.714 7.869 3.998 -0.4335 -0.9297 1.1261 7014TIP3 H277617 9.691 7.720 4.010 0.6503 -1.2873 -0.7540 7015TIP3 OH277618 7.437 6.562 3.090 0.0920 0.5760 -0.2882 7015TIP3 H177619 7.484 6.481 3.108 -0.2075 0.6477 0.8642 7015TIP3 H277620 7.357 6.534 3.046 -1.4425 -0.0709 2.7010 7016TIP3 OH277621 10.468 4.621 1.307 -0.0419 -0.2476 0.0692 7016TIP3 H177622 10.494 4.530 1.300 -0.4087 -0.3185 -0.5268 7016TIP3 H277623 10.404 4.633 1.236 1.7204 1.0722 -1.3919 7017TIP3 OH277624 6.964 6.980 8.858 0.5851 -0.0288 0.5651 7017TIP3 H177625 6.941 6.990 8.766 0.1769 1.9134 0.8352 7017TIP3 H277626 7.042 7.035 8.869 1.2689 -1.0765 1.1674 7018TIP3 OH277627 5.716 10.105 3.594 -0.4187 -0.2924 0.5284 7018TIP3 H177628 5.674 10.056 3.664 -0.8454 -0.9996 -0.1987 7018TIP3 H277629 5.806 10.115 3.623 -0.2289 -1.8107 0.5648 7019TIP3 OH277630 8.896 4.451 10.386 0.2115 0.2278 -0.0703 7019TIP3 H177631 8.880 4.526 10.328 -1.9803 -1.4818 -1.8596 7019TIP3 H277632 8.838 4.383 10.353 1.9112 -2.2006 1.6617 7020TIP3 OH277633 5.865 5.837 1.766 0.2936 -0.1116 -0.1271 7020TIP3 H177634 5.777 5.859 1.798 0.7185 0.9399 0.3806 7020TIP3 H277635 5.857 5.839 1.671 0.3038 2.5569 -0.1636 7021TIP3 OH277636 0.845 1.094 10.016 0.3150 -1.2241 -0.1613 7021TIP3 H177637 0.851 1.092 9.921 0.6727 1.0219 -0.2304 7021TIP3 H277638 0.798 1.014 10.039 0.0175 -1.6849 -2.2214 7022TIP3 OH277639 3.072 11.574 10.571 -0.1715 0.5579 0.3848 7022TIP3 H177640 3.064 11.661 10.534 -0.5914 0.3841 0.0589 7022TIP3 H277641 3.165 11.551 10.562 -0.3242 0.3937 -0.8332 7023TIP3 OH277642 11.427 1.971 1.411 0.2208 0.4580 0.3077 7023TIP3 H177643 11.383 1.944 1.492 -2.9181 0.3958 -1.2821 7023TIP3 H277644 11.448 1.890 1.366 0.2687 0.5329 0.1937 7024TIP3 OH277645 10.049 6.157 1.997 0.2615 0.2194 -0.1199 7024TIP3 H177646 10.087 6.210 2.067 1.0605 2.9590 -2.4194 7024TIP3 H277647 10.117 6.153 1.930 -0.7957 -1.4596 -1.1841 7025TIP3 OH277648 1.382 2.206 2.346 0.5726 -0.2430 0.5525 7025TIP3 H177649 1.389 2.183 2.439 1.0481 -0.7657 0.3938 7025TIP3 H277650 1.404 2.125 2.300 -2.5754 -0.8950 -0.0350 7026TIP3 OH277651 9.484 6.286 3.281 -0.1144 -0.0836 0.8301 7026TIP3 H177652 9.488 6.357 3.345 2.7016 0.5113 0.1152 7026TIP3 H277653 9.455 6.330 3.200 -1.0992 -0.3400 1.0233 7027TIP3 OH277654 8.222 4.647 12.549 0.0935 0.0664 0.5725 7027TIP3 H177655 8.282 4.579 12.519 3.0304 2.6490 0.0970 7027TIP3 H277656 8.277 4.723 12.563 -2.8400 2.1024 2.1381 7028TIP3 OH277657 11.569 7.775 0.292 -0.2201 0.4709 0.4884 7028TIP3 H177658 11.516 7.783 0.212 -0.0921 -0.5125 0.2886 7028TIP3 H277659 11.594 7.683 0.294 0.5343 0.6854 1.1963 7029TIP3 OH277660 5.392 0.824 12.913 0.5458 -0.0906 0.3940 7029TIP3 H177661 5.455 0.753 12.900 0.9190 0.5734 -1.8121 7029TIP3 H277662 5.315 0.780 12.950 2.1468 -0.9423 2.9540 7030TIP3 OH277663 6.846 7.248 11.978 -0.3648 -0.5567 -0.3053 7030TIP3 H177664 6.753 7.260 11.996 0.3568 1.2190 3.1203 7030TIP3 H277665 6.868 7.165 12.021 -0.0408 -0.0302 0.5643 7031TIP3 OH277666 6.711 4.420 1.830 -0.0403 -0.0564 0.1005 7031TIP3 H177667 6.763 4.404 1.751 -0.2921 -1.7541 0.2410 7031TIP3 H277668 6.725 4.513 1.849 2.2715 -0.2460 -0.3403 7032TIP3 OH277669 8.739 3.045 2.714 -0.5320 -0.2975 0.0781 7032TIP3 H177670 8.722 2.965 2.664 0.1236 -0.9915 0.9073 7032TIP3 H277671 8.701 3.027 2.800 -0.7837 0.4740 0.1307 7033TIP3 OH277672 3.991 10.798 2.266 0.2708 -0.0512 -0.3279 7033TIP3 H177673 3.896 10.792 2.257 0.0687 -0.1449 1.5923 7033TIP3 H277674 4.023 10.796 2.176 -1.5586 0.4084 -1.0435 7034TIP3 OH277675 6.044 2.051 5.240 -0.0945 -0.1071 0.8072 7034TIP3 H177676 5.972 2.091 5.192 0.7790 1.5776 0.8036 7034TIP3 H277677 6.082 2.123 5.291 1.7238 -0.8668 0.6221 7035TIP3 OH277678 8.082 8.876 4.722 0.5732 -0.1893 -0.2744 7035TIP3 H177679 8.167 8.848 4.756 0.3194 -2.4050 -1.3043 7035TIP3 H277680 8.103 8.920 4.640 0.7608 -0.2316 -0.2510 7036TIP3 OH277681 4.145 10.646 11.379 0.1521 -0.1750 -0.1457 7036TIP3 H177682 4.071 10.587 11.390 1.5229 -1.8487 0.6678 7036TIP3 H277683 4.161 10.682 11.466 0.9018 -0.6094 -0.0973 7037TIP3 OH277684 5.738 0.700 9.798 -0.3179 0.0703 0.1839 7037TIP3 H177685 5.779 0.738 9.721 -0.5992 0.2153 0.1061 7037TIP3 H277686 5.791 0.623 9.818 -0.1918 0.0851 -0.0989 7038TIP3 OH277687 10.426 9.996 10.803 -0.3378 -0.2863 0.5889 7038TIP3 H177688 10.471 9.994 10.718 0.4389 -0.0613 0.9832 7038TIP3 H277689 10.430 9.906 10.834 1.4939 0.0434 1.4444 7039TIP3 OH277690 2.687 2.445 11.119 0.4882 0.4655 0.7457 7039TIP3 H177691 2.690 2.413 11.029 2.1480 -0.4157 1.0704 7039TIP3 H277692 2.602 2.417 11.152 1.3931 -2.7198 0.6442 7040TIP3 OH277693 7.975 2.032 1.954 0.5080 -0.1968 0.0728 7040TIP3 H177694 7.991 2.063 1.865 1.4098 0.2611 0.3739 7040TIP3 H277695 7.892 1.984 1.949 -0.5866 1.6419 -0.5808 7041TIP3 OH277696 8.946 8.215 12.753 -0.0146 -0.2989 -0.1669 7041TIP3 H177697 8.898 8.211 12.836 2.5757 1.4132 1.5529 7041TIP3 H277698 9.030 8.173 12.771 1.9210 2.9424 -0.7899 7042TIP3 OH277699 11.168 3.818 3.487 -0.0657 0.7700 0.0685 7042TIP3 H177700 11.239 3.868 3.528 -0.8308 1.3456 0.7305 7042TIP3 H277701 11.089 3.869 3.506 -0.9399 -0.9144 1.1395 7043TIP3 OH277702 1.945 5.292 2.165 0.3980 0.3735 0.3537 7043TIP3 H177703 1.989 5.210 2.187 -0.4625 -0.3210 -0.4302 7043TIP3 H277704 2.010 5.360 2.183 1.3766 -0.5357 0.3361 7044TIP3 OH277705 6.895 10.633 2.146 0.0425 0.1278 -0.0965 7044TIP3 H177706 6.924 10.647 2.056 0.8552 0.1089 0.1610 7044TIP3 H277707 6.891 10.721 2.184 1.2982 0.0124 0.3339 7045TIP3 OH277708 0.431 6.654 9.965 0.0871 0.6578 -0.3767 7045TIP3 H177709 0.365 6.702 10.017 -0.3348 1.4186 -1.5812 7045TIP3 H277710 0.436 6.569 10.008 -1.2512 0.7841 0.1108 7046TIP3 OH277711 6.539 1.811 0.353 0.1607 0.4115 0.0725 7046TIP3 H177712 6.607 1.876 0.363 -0.1160 0.6118 0.7157 7046TIP3 H277713 6.490 1.814 0.435 -1.5158 1.2880 -0.8921 7047TIP3 OH277714 1.993 6.507 9.287 -0.1029 -0.1221 -0.5846 7047TIP3 H177715 1.899 6.511 9.272 -0.1027 -1.8773 -1.3599 7047TIP3 H277716 2.032 6.526 9.201 0.0829 -3.1659 -1.3042 7048TIP3 OH277717 8.863 2.442 2.677 -0.0273 -0.2720 -0.5295 7048TIP3 H177718 8.802 2.450 2.751 0.2464 0.8949 -0.4250 7048TIP3 H277719 8.824 2.496 2.608 0.3920 -0.3172 -0.8024 7049TIP3 OH277720 1.567 3.734 1.550 -0.3895 -0.3547 0.2676 7049TIP3 H177721 1.497 3.669 1.546 -1.2979 0.6324 -0.1799 7049TIP3 H277722 1.525 3.817 1.529 1.1560 0.0847 -1.3061 7050TIP3 OH277723 1.703 2.581 0.136 0.2017 0.3930 0.4254 7050TIP3 H177724 1.615 2.617 0.137 0.0706 0.1529 -1.0552 7050TIP3 H277725 1.712 2.538 0.051 1.9408 0.8987 0.2969 7051TIP3 OH277726 5.927 4.796 12.353 -0.2368 -0.3861 -0.2055 7051TIP3 H177727 5.928 4.835 12.440 -0.3441 0.5631 -0.6184 7051TIP3 H277728 5.908 4.703 12.368 -2.3067 0.1272 0.6502 7052TIP3 OH277729 2.376 10.550 9.425 -0.1277 0.5138 -0.1357 7052TIP3 H177730 2.416 10.510 9.348 3.1419 2.3590 0.3880 7052TIP3 H277731 2.374 10.480 9.490 0.7961 -0.0899 -0.7316 7053TIP3 OH277732 8.890 2.718 12.238 -0.7814 0.2487 -0.4323 7053TIP3 H177733 8.815 2.678 12.283 -0.3467 0.4420 0.4818 7053TIP3 H277734 8.858 2.804 12.209 -1.6508 -0.6078 -2.2020 7054TIP3 OH277735 9.737 1.672 3.984 0.1428 -0.3955 0.0790 7054TIP3 H177736 9.822 1.696 4.020 0.6255 0.4588 -1.5232 7054TIP3 H277737 9.694 1.624 4.054 1.2661 0.6224 1.5280 7055TIP3 OH277738 2.266 1.773 2.531 -0.2689 -0.3933 0.5487 7055TIP3 H177739 2.243 1.866 2.534 0.9705 -0.0571 0.1774 7055TIP3 H277740 2.230 1.737 2.611 -1.7388 0.1692 0.1733 7056TIP3 OH277741 10.141 9.049 4.422 -0.0387 -0.4817 -0.1348 7056TIP3 H177742 10.189 9.013 4.496 -1.2294 -1.4452 0.1920 7056TIP3 H277743 10.191 9.127 4.397 0.6186 -0.3795 1.3929 7057TIP3 OH277744 11.093 5.231 9.006 -0.1628 -0.2224 -0.7624 7057TIP3 H177745 11.092 5.263 8.916 -1.4158 1.7019 -0.1389 7057TIP3 H277746 11.020 5.170 9.011 0.3254 -0.8455 -1.2101 7058TIP3 OH277747 10.570 2.129 2.387 0.3478 -0.0701 0.1611 7058TIP3 H177748 10.635 2.083 2.334 1.2381 1.3180 -0.0138 7058TIP3 H277749 10.522 2.184 2.325 0.2488 0.2881 0.5443 7059TIP3 OH277750 5.078 7.390 3.033 0.3693 0.3453 0.1266 7059TIP3 H177751 5.125 7.380 2.950 0.5890 0.9449 0.1731 7059TIP3 H277752 5.143 7.369 3.100 0.0789 -0.5449 0.1427 7060TIP3 OH277753 11.407 3.504 10.714 -0.2076 -0.0440 -0.2080 7060TIP3 H177754 11.496 3.486 10.682 -0.3947 -0.3065 -0.5925 7060TIP3 H277755 11.417 3.513 10.808 0.0712 -1.0856 -0.1231 7061TIP3 OH277756 0.321 7.855 2.244 0.4592 -0.5053 0.3969 7061TIP3 H177757 0.412 7.825 2.240 0.1280 -1.4926 -0.3606 7061TIP3 H277758 0.312 7.915 2.170 0.0366 -1.8761 -0.7278 7062TIP3 OH277759 8.709 3.552 9.269 -0.4662 0.3318 -0.2594 7062TIP3 H177760 8.617 3.534 9.287 -1.1111 2.8679 -0.5390 7062TIP3 H277761 8.713 3.560 9.173 -0.4071 2.0744 -0.1435 7063TIP3 OH277762 5.190 2.886 12.808 0.5023 0.1860 0.1437 7063TIP3 H177763 5.120 2.883 12.873 0.8413 -0.8479 0.4815 7063TIP3 H277764 5.172 2.965 12.756 -0.5183 0.2966 0.6515 7064TIP3 OH277765 7.657 10.631 10.405 -0.2575 0.4785 -0.1560 7064TIP3 H177766 7.619 10.556 10.451 1.2145 0.1535 0.5771 7064TIP3 H277767 7.618 10.628 10.318 -1.1566 -0.4041 0.2626 7065TIP3 OH277768 9.220 10.072 9.527 -0.3133 -0.0671 -0.3225 7065TIP3 H177769 9.194 10.003 9.588 -0.5412 -0.9075 -1.3407 7065TIP3 H277770 9.152 10.139 9.537 0.3530 0.4329 1.2744 7066TIP3 OH277771 10.466 4.457 11.071 0.1117 -0.4441 0.0255 7066TIP3 H177772 10.454 4.527 11.135 -1.3997 -0.7649 0.1471 7066TIP3 H277773 10.480 4.502 10.988 -0.6736 0.0169 0.1313 7067TIP3 OH277774 2.841 10.768 4.097 0.3319 -0.0763 -0.0996 7067TIP3 H177775 2.758 10.737 4.061 0.3440 0.2386 -0.4089 7067TIP3 H277776 2.823 10.787 4.189 -0.0683 0.4809 -0.2927 7068TIP3 OH277777 6.590 11.533 2.980 0.5552 -0.0568 0.0602 7068TIP3 H177778 6.551 11.461 2.931 -0.3923 0.1294 0.5069 7068TIP3 H277779 6.517 11.592 2.997 1.6200 1.9089 -1.8050 7069TIP3 OH277780 0.563 7.673 0.303 -0.2683 0.4590 -0.1716 7069TIP3 H177781 0.533 7.696 0.391 -1.6113 -1.1933 -0.1677 7069TIP3 H277782 0.565 7.757 0.257 -1.8038 1.0607 0.7716 7070TIP3 OH277783 4.477 6.618 3.221 -0.0236 0.0704 0.1689 7070TIP3 H177784 4.433 6.695 3.256 -0.3713 -0.0717 0.0524 7070TIP3 H277785 4.536 6.653 3.154 -0.6360 0.1879 -0.3257 7071TIP3 OH277786 2.979 3.876 3.760 0.5069 -0.4775 -0.3774 7071TIP3 H177787 2.935 3.899 3.841 1.1391 -0.4339 -0.0335 7071TIP3 H277788 3.000 3.960 3.719 0.2364 -0.4982 -0.5540 7072TIP3 OH277789 2.645 5.352 0.591 -0.0050 -0.0100 -0.0277 7072TIP3 H177790 2.557 5.364 0.628 0.2944 2.2495 0.0926 7072TIP3 H277791 2.673 5.266 0.622 -1.5775 -0.1224 1.1774 7073TIP3 OH277792 5.591 7.018 12.240 0.2108 0.3405 -0.1437 7073TIP3 H177793 5.502 7.031 12.207 0.4366 1.2276 -0.4420 7073TIP3 H277794 5.583 6.951 12.307 -0.7380 0.6662 0.0779 7074TIP3 OH277795 7.303 11.404 9.146 0.1218 0.0354 -0.0646 7074TIP3 H177796 7.368 11.334 9.149 -0.3345 -0.3634 2.7773 7074TIP3 H277797 7.219 11.359 9.139 -0.0599 0.4461 -0.7553 7075TIP3 OH277798 6.463 8.274 12.224 -0.3341 0.4752 -0.2240 7075TIP3 H177799 6.488 8.183 12.236 -0.5841 0.6578 2.1257 7075TIP3 H277800 6.497 8.319 12.301 -0.8051 2.2540 -0.9965 7076TIP3 OH277801 9.290 6.436 12.757 -0.0918 -0.4172 0.5448 7076TIP3 H177802 9.341 6.512 12.785 0.4596 0.0544 -1.5632 7076TIP3 H277803 9.204 6.449 12.797 0.8607 -0.2907 2.6759 7077TIP3 OH277804 4.001 9.253 12.331 0.0252 -0.6471 0.4732 7077TIP3 H177805 3.978 9.231 12.241 -0.5707 1.6722 0.0062 7077TIP3 H277806 4.069 9.320 12.323 -0.0948 -0.3447 1.7521 7078TIP3 OH277807 8.545 2.885 1.282 -0.2268 0.1960 -0.1461 7078TIP3 H177808 8.580 2.801 1.310 -0.9024 0.0535 0.2782 7078TIP3 H277809 8.505 2.867 1.196 -0.1501 0.1442 -0.1716 7079TIP3 OH277810 10.392 4.782 11.812 -0.1273 -0.8409 -0.1088 7079TIP3 H177811 10.395 4.868 11.853 0.1492 -0.0753 -1.6555 7079TIP3 H277812 10.484 4.757 11.804 -0.2261 -2.3933 2.4414 7080TIP3 OH277813 2.917 4.244 10.477 0.2820 -0.0315 0.1135 7080TIP3 H177814 2.980 4.187 10.432 -0.8290 -1.2060 -0.0106 7080TIP3 H277815 2.899 4.313 10.413 0.6803 -0.2343 -0.2311 7081TIP3 OH277816 5.493 9.815 12.658 -0.0211 0.5750 -0.4040 7081TIP3 H177817 5.455 9.854 12.579 0.1716 1.2458 -0.1784 7081TIP3 H277818 5.574 9.864 12.672 -0.4052 0.9487 0.6013 7082TIP3 OH277819 10.319 7.556 2.904 -0.3654 0.0541 -0.7278 7082TIP3 H177820 10.295 7.533 2.994 2.5408 -1.7982 -0.2794 7082TIP3 H277821 10.393 7.617 2.914 1.0123 -1.3582 -1.7415 7083TIP3 OH277822 3.083 4.005 1.129 0.1792 -0.5528 -0.6622 7083TIP3 H177823 3.113 3.947 1.198 0.9484 -0.4723 -0.9195 7083TIP3 H277824 3.011 4.054 1.168 1.2202 0.1795 0.4106 7084TIP3 OH277825 0.674 2.319 10.807 -0.3425 -0.2706 -0.2139 7084TIP3 H177826 0.710 2.356 10.888 -0.8639 0.0244 -0.1169 7084TIP3 H277827 0.582 2.342 10.808 -0.7495 -1.7862 -0.0299 7085TIP3 OH277828 6.936 7.895 0.325 0.3637 -0.1721 0.2475 7085TIP3 H177829 6.936 7.930 0.236 -0.5776 -0.3761 0.1507 7085TIP3 H277830 6.981 7.811 0.319 3.0688 1.1600 0.5679 7086TIP3 OH277831 10.675 4.399 2.479 -0.8080 -0.2540 -0.1052 7086TIP3 H177832 10.656 4.407 2.385 -0.9910 -1.2701 -0.1759 7086TIP3 H277833 10.750 4.338 2.482 -1.0894 -0.5814 0.4196 7087TIP3 OH277834 6.865 3.273 2.233 0.7462 0.0220 1.0002 7087TIP3 H177835 6.951 3.290 2.273 1.6692 -1.4543 -0.2516 7087TIP3 H277836 6.861 3.178 2.224 0.3037 0.2225 -1.7431 7088TIP3 OH277837 10.117 5.909 11.574 -0.1265 0.2039 -0.1619 7088TIP3 H177838 10.053 5.874 11.636 0.6297 0.4140 0.7583 7088TIP3 H277839 10.172 5.967 11.626 -0.1916 1.3045 -1.2854 7089TIP3 OH277840 11.616 7.626 10.629 -0.0347 0.1573 0.2047 7089TIP3 H177841 11.648 7.710 10.596 0.9176 -0.9399 -1.8502 7089TIP3 H277842 11.555 7.595 10.562 -2.6078 0.4129 2.2553 7090TIP3 OH277843 11.178 10.442 8.210 -0.3926 0.5226 0.3939 7090TIP3 H177844 11.179 10.527 8.253 -1.0311 0.2394 1.0118 7090TIP3 H277845 11.212 10.458 8.122 -1.2405 1.5667 0.2353 7091TIP3 OH277846 6.987 7.460 2.222 0.0003 0.0778 -0.8393 7091TIP3 H177847 6.924 7.397 2.258 -0.4242 1.0023 0.0905 7091TIP3 H277848 6.942 7.545 2.228 1.3701 0.7788 -0.0355 7092TIP3 OH277849 8.154 7.286 10.437 0.2865 -0.5248 0.4102 7092TIP3 H177850 8.210 7.363 10.423 1.6151 -0.9788 2.6484 7092TIP3 H277851 8.206 7.213 10.403 0.2276 -0.7395 0.7849 7093TIP3 OH277852 2.871 4.589 1.137 -0.3612 -0.4256 0.2881 7093TIP3 H177853 2.823 4.591 1.053 0.5534 -1.5736 -0.2899 7093TIP3 H277854 2.807 4.617 1.201 -1.4937 -0.8095 -0.6277 7094TIP3 OH277855 8.401 10.430 8.990 -0.5468 0.0004 -0.2588 7094TIP3 H177856 8.463 10.357 8.986 0.0792 0.3468 1.9693 7094TIP3 H277857 8.399 10.464 8.900 0.8289 -1.3666 -0.8621 7095TIP3 OH277858 9.473 6.515 11.004 0.1521 0.3017 -0.6015 7095TIP3 H177859 9.500 6.425 11.025 1.6831 0.9882 0.6126 7095TIP3 H277860 9.487 6.563 11.086 1.0321 1.9883 -1.6941 7096TIP3 OH277861 4.925 1.622 9.285 0.3612 -0.7462 -0.4084 7096TIP3 H177862 4.912 1.579 9.200 1.9191 1.4409 -1.8735 7096TIP3 H277863 5.013 1.594 9.312 0.8631 0.4287 -0.7567 7097TIP3 OH277864 6.859 8.172 12.281 0.2179 0.2417 0.0031 7097TIP3 H177865 6.774 8.207 12.304 0.0404 0.8559 -1.4757 7097TIP3 H277866 6.862 8.086 12.323 -0.6856 0.6423 0.9294 7098TIP3 OH277867 4.007 6.997 9.441 0.1077 0.8206 0.0431 7098TIP3 H177868 4.052 7.059 9.499 0.1211 -0.0913 1.0401 7098TIP3 H277869 4.001 6.917 9.492 -1.8723 0.6394 -0.3906 7099TIP3 OH277870 8.749 1.702 0.112 0.0698 -0.7141 0.4743 7099TIP3 H177871 8.694 1.760 0.164 -1.5735 -0.4069 -1.4745 7099TIP3 H277872 8.839 1.726 0.137 -0.5721 1.7736 0.7255 7100TIP3 OH277873 6.181 1.592 3.887 0.2078 0.3387 -0.0034 7100TIP3 H177874 6.239 1.668 3.886 -1.5049 1.6980 -1.0523 7100TIP3 H277875 6.201 1.546 3.805 -0.8221 1.3472 -0.8511 7101TIP3 OH277876 9.582 3.281 12.127 -0.0034 0.1635 0.5013 7101TIP3 H177877 9.675 3.257 12.131 0.4688 2.0514 2.9897 7101TIP3 H277878 9.536 3.200 12.148 1.2260 -0.2533 1.8133 7102TIP3 OH277879 10.465 8.502 10.537 0.0452 -0.3125 -0.6351 7102TIP3 H177880 10.504 8.416 10.552 -0.2742 -0.3271 0.1750 7102TIP3 H277881 10.529 8.564 10.572 -0.0206 -0.2607 -0.6050 7103TIP3 OH277882 8.715 1.818 3.994 -0.2070 0.2971 -0.0692 7103TIP3 H177883 8.794 1.844 3.947 -0.1341 0.3060 0.0558 7103TIP3 H277884 8.719 1.867 4.077 -0.5958 0.6758 -0.2709 7104TIP3 OH277885 2.895 2.584 8.738 -0.4417 -0.1986 -0.2429 7104TIP3 H177886 2.926 2.552 8.822 -1.4818 0.3613 0.3786 7104TIP3 H277887 2.959 2.650 8.712 -0.4656 0.1032 0.4401 7105TIP3 OH277888 1.371 4.649 9.396 -0.1605 -0.0047 -0.6112 7105TIP3 H177889 1.359 4.587 9.323 0.7552 2.1552 -2.7446 7105TIP3 H277890 1.296 4.708 9.388 0.8873 1.3231 -1.0090 7106TIP3 OH277891 6.173 7.275 8.153 0.0991 -0.0525 0.5584 7106TIP3 H177892 6.224 7.317 8.222 -1.8000 0.7419 1.5760 7106TIP3 H277893 6.083 7.302 8.171 -0.7664 -1.8530 -0.7809 7107TIP3 OH277894 7.760 7.439 11.678 0.2396 -0.1082 -0.7264 7107TIP3 H177895 7.717 7.393 11.606 1.5885 -1.8457 -0.4893 7107TIP3 H277896 7.805 7.513 11.637 -2.0589 1.1838 -1.0993 7108TIP3 OH277897 9.185 1.798 9.283 0.4154 -0.3719 -0.1998 7108TIP3 H177898 9.139 1.835 9.358 -2.5821 0.6452 -2.3449 7108TIP3 H277899 9.226 1.873 9.240 0.9431 -0.7425 -0.3602 7109TIP3 OH277900 9.184 6.848 1.745 -0.0390 -0.3454 0.1903 7109TIP3 H177901 9.091 6.826 1.739 -0.4006 0.9083 0.8346 7109TIP3 H277902 9.196 6.874 1.836 1.2477 -1.7041 0.4489 7110TIP3 OH277903 4.473 2.668 9.999 0.5665 -0.1457 -0.2459 7110TIP3 H177904 4.399 2.699 9.946 0.1728 0.5213 0.6701 7110TIP3 H277905 4.475 2.574 9.985 -1.6259 -0.4710 1.1203 7111TIP3 OH277906 0.404 6.695 0.920 0.4593 0.0154 -0.2649 7111TIP3 H177907 0.350 6.763 0.881 -0.1195 0.8726 1.8835 7111TIP3 H277908 0.349 6.617 0.920 -0.7392 0.7786 1.5205 7112TIP3 OH277909 10.305 6.853 11.678 -0.0032 0.6827 -0.2822 7112TIP3 H177910 10.370 6.911 11.719 -0.2822 -0.9913 2.8591 7112TIP3 H277911 10.354 6.773 11.657 -0.5244 0.3469 -0.2450 7113TIP3 OH277912 0.074 11.333 8.813 -0.4844 0.5619 0.5632 7113TIP3 H177913 -0.004 11.386 8.829 -0.6997 0.1149 0.9956 7113TIP3 H277914 0.072 11.266 8.881 -0.5941 -0.4259 -0.3932 7114TIP3 OH277915 0.765 1.137 3.192 0.0021 0.6512 -0.9337 7114TIP3 H177916 0.830 1.185 3.241 -0.2345 1.3506 -1.2969 7114TIP3 H277917 0.789 1.045 3.204 0.2571 0.8357 0.0376 7115TIP3 OH277918 2.419 11.508 0.829 0.8059 -0.0582 0.1843 7115TIP3 H177919 2.478 11.463 0.768 -0.8107 -1.3968 -0.4586 7115TIP3 H277920 2.373 11.437 0.875 -2.2147 0.8325 -1.2154 7116TIP3 OH277921 3.692 10.907 10.452 -0.3410 -0.1281 0.1872 7116TIP3 H177922 3.769 10.885 10.505 -2.0696 -1.7249 2.1721 7116TIP3 H277923 3.619 10.908 10.514 -2.1300 0.1996 -1.8097 7117TIP3 OH277924 2.660 11.710 0.003 0.0371 0.0572 0.3205 7117TIP3 H177925 2.649 11.628 0.051 1.0736 0.7369 1.7934 7117TIP3 H277926 2.574 11.751 0.006 0.0690 0.0726 1.6347 7118TIP3 OH277927 4.639 5.939 3.579 -0.3715 0.1905 -0.2301 7118TIP3 H177928 4.735 5.946 3.577 -0.4164 0.8094 -1.7474 7118TIP3 H277929 4.612 5.997 3.650 0.3152 1.2663 -0.8239 7119TIP3 OH277930 7.565 3.260 0.218 -0.0112 -0.7231 0.0131 7119TIP3 H177931 7.603 3.186 0.264 -1.4812 -0.7741 1.1824 7119TIP3 H277932 7.525 3.222 0.140 1.4389 -0.7847 -0.7483 7120TIP3 OH277933 8.136 11.269 13.011 0.2309 0.0386 0.2098 7120TIP3 H177934 8.149 11.287 12.918 1.8770 -2.2040 -0.0863 7120TIP3 H277935 8.222 11.283 13.050 -0.6323 1.8453 1.6412 7121TIP3 OH277936 8.820 5.580 1.665 0.0841 -0.4474 -0.1446 7121TIP3 H177937 8.807 5.486 1.679 0.6195 -0.7658 -1.5601 7121TIP3 H277938 8.771 5.599 1.585 -1.9636 1.0055 1.3471 7122TIP3 OH277939 5.400 2.934 2.122 0.1464 0.0530 -0.5497 7122TIP3 H177940 5.418 3.027 2.107 1.4174 -0.2209 -0.7725 7122TIP3 H277941 5.310 2.922 2.092 -0.0752 1.2344 -0.4028 7123TIP3 OH277942 11.697 10.993 10.549 0.0973 0.4131 0.2168 7123TIP3 H177943 11.712 11.085 10.569 3.4126 0.3765 -1.4063 7123TIP3 H277944 11.735 10.946 10.624 0.7284 0.3925 -0.1047 7124TIP3 OH277945 5.866 10.648 2.255 -0.4240 0.1438 0.4843 7124TIP3 H177946 5.784 10.655 2.303 -0.4894 0.4442 0.3305 7124TIP3 H277947 5.840 10.653 2.163 -0.4337 -1.6056 0.3511 7125TIP3 OH277948 5.922 9.222 10.724 -0.0838 0.2242 -0.2361 7125TIP3 H177949 5.968 9.260 10.650 -2.1226 1.4513 -0.9703 7125TIP3 H277950 5.932 9.128 10.714 1.3337 0.4298 -0.9273 7126TIP3 OH277951 1.930 0.967 0.309 0.0271 0.4191 -0.1641 7126TIP3 H177952 1.921 1.004 0.397 -0.1611 1.8356 -0.7405 7126TIP3 H277953 1.851 0.914 0.297 -0.9164 1.7722 -0.1649 7127TIP3 OH277954 7.005 6.231 12.714 -0.4852 0.4158 -0.0160 7127TIP3 H177955 7.086 6.266 12.677 0.1214 -0.8279 0.0703 7127TIP3 H277956 7.009 6.137 12.696 -1.2678 0.1316 1.1586 7128TIP3 OH277957 11.610 7.190 11.980 0.0435 0.0986 -0.3442 7128TIP3 H177958 11.641 7.142 12.056 -2.0893 -0.1673 0.4359 7128TIP3 H277959 11.605 7.124 11.910 0.4792 -0.0139 -0.2708 7129TIP3 OH277960 11.889 2.112 3.449 -0.1989 -0.5924 0.3452 7129TIP3 H177961 11.848 2.155 3.374 -0.6690 -1.3223 0.1760 7129TIP3 H277962 11.926 2.031 3.413 -0.3670 -0.9129 0.8830 7130TIP3 OH277963 5.451 11.515 2.089 -0.1804 0.5957 -0.0665 7130TIP3 H177964 5.479 11.456 2.159 0.9552 0.8314 -0.3079 7130TIP3 H277965 5.405 11.586 2.135 0.3677 0.6374 0.4294 7131TIP3 OH277966 4.835 0.632 9.352 -0.1299 0.0101 -0.0167 7131TIP3 H177967 4.786 0.575 9.293 -0.0045 -0.3253 0.1993 7131TIP3 H277968 4.854 0.710 9.300 0.1821 -0.3817 -0.4946 7132TIP3 OH277969 7.252 11.391 1.126 0.0979 -0.1383 -0.3375 7132TIP3 H177970 7.187 11.324 1.106 0.8221 -0.7108 -0.8077 7132TIP3 H277971 7.203 11.473 1.123 -0.6272 -0.5722 -0.5797 7133TIP3 OH277972 8.953 10.846 0.296 0.3205 -0.0026 0.8605 7133TIP3 H177973 9.038 10.860 0.337 1.4312 -0.2339 -1.2175 7133TIP3 H277974 8.972 10.843 0.202 -2.2582 2.1132 0.1574 7134TIP3 OH277975 8.231 0.811 11.109 0.1080 -0.9799 -0.3323 7134TIP3 H177976 8.240 0.716 11.098 -1.7437 -1.0922 -1.3285 7134TIP3 H277977 8.280 0.849 11.036 -0.0833 -1.2280 -0.5937 7135TIP3 OH277978 7.813 0.514 3.401 1.2315 -0.4599 -0.4251 7135TIP3 H177979 7.777 0.435 3.442 2.0822 -0.4524 0.3729 7135TIP3 H277980 7.860 0.558 3.471 0.2268 1.1178 -0.6964 7136TIP3 OH277981 8.742 2.472 9.523 0.2479 0.7641 -0.2007 7136TIP3 H177982 8.728 2.521 9.604 -2.4510 2.3791 -1.4984 7136TIP3 H277983 8.738 2.380 9.550 -2.2925 1.2218 1.3247 7137TIP3 OH277984 11.355 9.997 10.458 0.4410 0.1159 0.0462 7137TIP3 H177985 11.275 10.016 10.507 -0.4190 -3.4463 0.3046 7137TIP3 H277986 11.425 10.003 10.523 -0.1738 -0.5399 0.7977 7138TIP3 OH277987 1.830 1.880 0.389 -0.5870 0.6357 0.1913 7138TIP3 H177988 1.762 1.926 0.339 -0.3932 -0.2283 -0.9222 7138TIP3 H277989 1.911 1.896 0.339 -0.6928 -1.7893 -0.8900 7139TIP3 OH277990 0.781 9.297 0.319 0.2832 -0.2042 0.5163 7139TIP3 H177991 0.697 9.334 0.290 0.2239 -0.3031 0.5613 7139TIP3 H277992 0.813 9.248 0.243 0.9915 1.0022 0.0053 7140TIP3 OH277993 9.853 7.432 12.548 -0.1472 0.2813 -0.7677 7140TIP3 H177994 9.813 7.441 12.462 -1.6924 0.1317 -0.0887 7140TIP3 H277995 9.787 7.464 12.609 -0.2949 -2.3622 0.6146 7141TIP3 OH277996 0.479 10.639 9.617 1.0309 -0.2491 0.0467 7141TIP3 H177997 0.415 10.576 9.650 0.5655 0.6607 0.9483 7141TIP3 H277998 0.523 10.672 9.695 2.7857 -1.0207 -0.5746 7142TIP3 OH277999 4.571 2.681 2.812 0.0774 0.2799 -0.7149 7142TIP3 H178000 4.626 2.606 2.787 1.2665 0.8849 -0.0182 7142TIP3 H278001 4.545 2.721 2.730 1.5574 0.5835 -1.0560 7143TIP3 OH278002 5.233 4.172 2.435 -0.7870 0.1553 0.3526 7143TIP3 H178003 5.139 4.167 2.420 -0.6666 -0.8323 -0.1815 7143TIP3 H278004 5.254 4.090 2.481 0.0399 -0.3697 -0.9098 7144TIP3 OH278005 5.990 7.930 2.647 0.0144 -0.1754 0.3435 7144TIP3 H178006 6.006 7.855 2.590 0.0694 -1.5527 2.1016 7144TIP3 H278007 6.054 7.921 2.718 -1.2440 0.4395 1.6149 7145TIP3 OH278008 0.240 11.796 0.616 -0.0832 -0.2794 -0.6470 7145TIP3 H178009 0.175 11.728 0.625 0.4496 -0.6048 0.9833 7145TIP3 H278010 0.319 11.751 0.585 0.0472 -0.2763 -0.3212 7146TIP3 OH278011 11.624 4.081 10.515 -0.1722 0.1382 0.3751 7146TIP3 H178012 11.655 4.089 10.605 -1.4013 2.4329 0.6747 7146TIP3 H278013 11.531 4.058 10.524 0.0535 -1.1791 -0.3825 7147TIP3 OH278014 6.378 1.263 4.012 -0.2047 0.1143 -0.1394 7147TIP3 H178015 6.439 1.336 4.021 0.8275 -0.8867 1.4348 7147TIP3 H278016 6.429 1.193 3.972 -0.2650 -0.7587 1.2681 7148TIP3 OH278017 1.196 3.475 11.943 0.9140 -0.1131 0.1804 7148TIP3 H178018 1.243 3.392 11.935 0.6403 -0.4832 2.0747 7148TIP3 H278019 1.222 3.510 12.028 -1.0052 0.4321 0.5912 7149TIP3 OH278020 9.691 9.558 9.352 -0.3766 -0.4962 0.4902 7149TIP3 H178021 9.624 9.573 9.285 0.1244 0.8260 0.2539 7149TIP3 H278022 9.764 9.519 9.303 -1.4855 -3.4840 1.0132 7150TIP3 OH278023 9.809 1.791 12.065 -0.0779 0.3523 0.6734 7150TIP3 H178024 9.806 1.865 12.126 -0.3910 -1.6006 3.1909 7150TIP3 H278025 9.900 1.761 12.068 0.0751 0.6448 -0.4226 7151TIP3 OH278026 4.613 10.580 8.908 -0.0159 -0.4466 0.0575 7151TIP3 H178027 4.687 10.519 8.907 1.1015 0.8776 0.0018 7151TIP3 H278028 4.616 10.622 8.822 0.3622 1.0012 0.7595 7152TIP3 OH278029 0.997 10.910 8.973 -0.1203 -0.5010 -0.8065 7152TIP3 H178030 1.061 10.893 9.042 -0.2363 3.6771 0.6133 7152TIP3 H278031 1.050 10.934 8.896 -0.0307 -2.0132 -1.2505 7153TIP3 OH278032 2.792 9.955 0.820 0.2917 -0.8064 0.2456 7153TIP3 H178033 2.834 9.869 0.827 2.6093 0.2100 -0.0661 7153TIP3 H278034 2.811 9.984 0.730 0.4246 0.4444 0.6592 7154TIP3 OH278035 1.846 11.093 9.238 -0.3676 0.0455 0.1696 7154TIP3 H178036 1.776 11.154 9.217 0.9766 0.8224 -2.5729 7154TIP3 H278037 1.828 11.016 9.183 0.9396 0.3094 -0.6714 7155TIP3 OH278038 1.956 3.246 10.531 -0.3702 0.4330 -0.3022 7155TIP3 H178039 1.875 3.266 10.577 -0.8590 0.1171 -1.0057 7155TIP3 H278040 1.967 3.318 10.468 -0.5288 0.0777 -0.7469 7156TIP3 OH278041 3.691 9.837 2.896 -0.1429 0.1973 -0.0550 7156TIP3 H178042 3.723 9.748 2.879 -0.0999 0.2067 -0.0234 7156TIP3 H278043 3.745 9.867 2.969 -0.8459 -0.1289 0.6163 7157TIP3 OH278044 7.451 0.725 5.025 -0.3460 -0.3101 -0.1175 7157TIP3 H178045 7.481 0.663 4.958 1.6165 1.0509 -0.5876 7157TIP3 H278046 7.467 0.681 5.108 2.0916 -0.0909 -0.3964 7158TIP3 OH278047 11.106 1.300 11.994 -0.0851 0.6200 -0.1115 7158TIP3 H178048 11.165 1.250 11.938 -1.5213 0.7522 -1.8211 7158TIP3 H278049 11.131 1.275 12.083 2.0497 0.1540 -0.7816 7159TIP3 OH278050 2.527 3.300 12.706 -0.2988 0.4613 -0.5633 7159TIP3 H178051 2.574 3.325 12.786 0.3365 2.5118 -1.5157 7159TIP3 H278052 2.438 3.281 12.736 0.6288 -1.8414 1.0400 7160TIP3 OH278053 9.513 9.475 12.872 -0.2453 0.2179 -0.4569 7160TIP3 H178054 9.540 9.421 12.798 -3.0454 -2.2448 0.1284 7160TIP3 H278055 9.547 9.429 12.949 1.3429 1.9354 -0.0584 7161TIP3 OH278056 11.554 2.941 3.496 -0.4217 -0.1229 0.5781 7161TIP3 H178057 11.551 3.002 3.570 -0.2512 0.8601 -0.1973 7161TIP3 H278058 11.563 2.998 3.419 3.6741 -1.2223 0.0393 7162TIP3 OH278059 5.701 4.078 12.937 0.0054 0.2606 0.2019 7162TIP3 H178060 5.642 4.085 13.012 0.0433 -0.0887 0.2675 7162TIP3 H278061 5.692 3.987 12.908 2.0320 -0.4006 1.4775 7163TIP3 OH278062 1.017 4.609 9.621 -0.0546 0.1208 0.1787 7163TIP3 H178063 0.945 4.563 9.664 -1.0476 -0.2158 -1.6861 7163TIP3 H278064 1.079 4.629 9.690 -1.3438 -0.7520 1.6411 7164TIP3 OH278065 5.801 2.477 2.843 0.1819 -0.1309 0.0896 7164TIP3 H178066 5.784 2.465 2.749 1.3619 -0.7217 -0.0723 7164TIP3 H278067 5.746 2.551 2.868 0.6470 0.7189 -1.3096 7165TIP3 OH278068 8.260 6.050 1.886 0.6148 0.5507 -0.3804 7165TIP3 H178069 8.262 5.964 1.844 0.0898 -0.0968 0.8686 7165TIP3 H278070 8.292 6.034 1.975 -2.5680 0.9672 0.9551 7166TIP3 OH278071 10.622 2.349 12.908 0.3724 -0.4510 0.3769 7166TIP3 H178072 10.708 2.350 12.951 0.7634 -1.0951 -0.3627 7166TIP3 H278073 10.609 2.257 12.884 -0.5833 -0.3790 0.5883 7167TIP3 OH278074 11.026 0.125 1.402 0.2005 -0.9080 -0.2302 7167TIP3 H178075 11.116 0.111 1.429 0.4305 -1.3573 -1.1722 7167TIP3 H278076 11.023 0.216 1.374 -0.1064 -0.3650 1.4888 7168TIP3 OH278077 7.030 5.348 11.533 -0.1978 0.3181 -0.5446 7168TIP3 H178078 6.975 5.285 11.578 -0.2429 0.2385 -0.7085 7168TIP3 H278079 7.101 5.297 11.495 2.2003 0.8351 2.8650 7169TIP3 OH278080 7.186 9.231 9.787 -0.2433 0.3731 -0.4618 7169TIP3 H178081 7.162 9.319 9.757 -0.2660 0.7978 0.7792 7169TIP3 H278082 7.243 9.197 9.717 -0.0826 1.4400 -0.8706 7170TIP3 OH278083 0.276 6.031 1.273 -0.1224 -0.1151 -0.3711 7170TIP3 H178084 0.246 6.090 1.204 -0.4009 -0.3189 -0.4260 7170TIP3 H278085 0.220 6.052 1.348 0.3879 0.3241 -0.1069 7171TIP3 OH278086 2.029 8.405 12.103 0.1070 -0.2026 0.1742 7171TIP3 H178087 2.041 8.310 12.107 0.0559 -0.2066 0.2473 7171TIP3 H278088 1.943 8.417 12.063 -0.2822 -0.2117 0.9709 7172TIP3 OH278089 6.833 7.746 10.728 -0.0891 -0.1992 -0.6806 7172TIP3 H178090 6.864 7.831 10.760 1.0815 0.0439 -2.3672 7172TIP3 H278091 6.901 7.685 10.756 -1.1217 -0.6915 0.8744 7173TIP3 OH278092 9.270 5.212 8.830 0.0044 0.0286 -0.1511 7173TIP3 H178093 9.348 5.158 8.831 0.4674 0.6754 1.1415 7173TIP3 H278094 9.203 5.158 8.789 0.4163 -1.5658 1.1948 7174TIP3 OH278095 11.774 5.967 10.120 -0.3815 0.3949 -0.0836 7174TIP3 H178096 11.792 6.033 10.053 1.0680 0.1340 0.0218 7174TIP3 H278097 11.841 5.982 10.187 -1.1499 -0.0343 0.8104 7175TIP3 OH278098 10.795 9.258 4.128 -0.3618 -0.5973 -0.4341 7175TIP3 H178099 10.760 9.344 4.149 -0.3881 -0.9178 0.9341 7175TIP3 H278100 10.790 9.209 4.210 2.8247 -0.8069 -0.2250 7176TIP3 OH278101 2.893 11.260 1.049 -0.4199 -0.4688 -0.1827 7176TIP3 H178102 2.952 11.333 1.067 -0.5104 -0.7397 1.3381 7176TIP3 H278103 2.951 11.186 1.032 -0.2500 0.3769 -4.2213 7177TIP3 OH278104 2.615 11.279 0.687 -0.2637 -0.2031 0.1821 7177TIP3 H178105 2.662 11.310 0.764 0.1729 0.0796 -0.1897 7177TIP3 H278106 2.668 11.207 0.653 -0.0547 0.1661 -0.2824 7178TIP3 OH278107 9.023 8.358 11.412 0.0912 0.0393 -0.0711 7178TIP3 H178108 9.073 8.346 11.331 -0.2978 0.3795 -0.3691 7178TIP3 H278109 8.955 8.421 11.388 -0.4152 -0.3457 0.3584 7179TIP3 OH278110 2.806 6.980 11.758 0.6418 -0.3440 0.9482 7179TIP3 H178111 2.760 6.904 11.722 1.4579 -0.0961 -0.7149 7179TIP3 H278112 2.852 6.946 11.835 2.5527 -2.0722 -0.8211 7180TIP3 OH278113 2.215 2.474 1.925 -0.5644 -0.1445 -0.2018 7180TIP3 H178114 2.197 2.568 1.917 -2.3290 -0.4480 -0.2338 7180TIP3 H278115 2.297 2.461 1.878 -0.9771 1.1725 -1.3631 7181TIP3 OH278116 5.626 1.395 10.568 0.3666 0.2161 -0.4731 7181TIP3 H178117 5.639 1.302 10.550 -1.0919 0.3148 -2.4061 7181TIP3 H278118 5.650 1.438 10.486 -0.7106 1.3686 -0.2103 7182TIP3 OH278119 10.691 0.874 3.080 -0.4010 0.5546 -0.1693 7182TIP3 H178120 10.655 0.799 3.127 -1.2858 0.3784 -1.0862 7182TIP3 H278121 10.715 0.839 2.994 -0.8059 1.3044 -0.5997 7183TIP3 OH278122 2.055 1.494 0.262 0.4028 0.1178 0.2886 7183TIP3 H178123 1.963 1.482 0.236 1.1852 -2.5813 -1.7488 7183TIP3 H278124 2.053 1.495 0.357 -1.6998 -0.5326 0.3048 7184TIP3 OH278125 10.230 11.278 9.994 -0.2514 0.2483 0.6140 7184TIP3 H178126 10.311 11.227 9.996 -2.2042 -3.1100 2.2402 7184TIP3 H278127 10.196 11.266 9.905 0.3228 0.5416 0.3458 7185TIP3 OH278128 7.395 11.627 9.598 -0.5391 0.4179 0.0953 7185TIP3 H178129 7.447 11.548 9.613 0.0563 1.1438 2.3868 7185TIP3 H278130 7.362 11.650 9.685 0.1936 3.2763 -0.2750 7186TIP3 OH278131 5.157 0.846 1.822 -0.1592 0.5793 0.0946 7186TIP3 H178132 5.077 0.898 1.827 0.0908 1.0046 -0.2154 7186TIP3 H278133 5.139 0.780 1.755 -0.8630 -0.4304 1.2485 7187TIP3 OH278134 7.316 6.445 1.936 0.0669 -0.4782 0.2979 7187TIP3 H178135 7.322 6.538 1.916 -1.7826 -0.3696 0.0518 7187TIP3 H278136 7.320 6.402 1.851 1.0015 -0.6438 0.4173 7188TIP3 OH278137 8.617 3.619 1.114 0.2488 0.1294 0.5387 7188TIP3 H178138 8.633 3.544 1.173 0.7752 -0.2519 -0.0749 7188TIP3 H278139 8.671 3.689 1.150 -1.5441 0.7956 2.1368 7189TIP3 OH278140 9.510 2.234 7.992 -0.2521 -0.0733 0.0922 7189TIP3 H178141 9.455 2.305 8.024 -0.6523 0.6002 -1.8960 7189TIP3 H278142 9.593 2.245 8.039 -0.6276 1.1283 0.5176 7190TIP3 OH278143 7.749 10.832 10.580 -0.0999 -0.2646 0.2445 7190TIP3 H178144 7.734 10.741 10.552 0.6182 -0.1311 -0.6440 7190TIP3 H278145 7.665 10.876 10.564 -0.0947 -0.5018 -0.4903 7191TIP3 OH278146 8.716 8.997 0.356 0.5092 -0.3652 0.0469 7191TIP3 H178147 8.664 8.978 0.435 -0.1340 -1.6939 -0.6658 7191TIP3 H278148 8.661 9.055 0.305 0.0644 -1.0809 -0.3089 7192TIP3 OH278149 9.825 3.076 11.394 -0.4508 0.2375 0.0072 7192TIP3 H178150 9.846 3.146 11.456 -0.2068 -0.3593 0.6213 7192TIP3 H278151 9.846 2.996 11.442 -3.5496 -0.4195 0.4790 7193TIP3 OH278152 3.912 7.953 2.864 -0.0187 0.3642 -0.2891 7193TIP3 H178153 3.937 7.862 2.883 0.1726 0.0478 -1.8656 7193TIP3 H278154 3.994 8.001 2.863 -0.0930 0.5077 0.2863 7194TIP3 OH278155 6.716 9.635 8.169 0.6132 -0.0546 -0.2935 7194TIP3 H178156 6.626 9.661 8.186 0.1690 -0.5863 -1.6824 7194TIP3 H278157 6.719 9.619 8.075 1.5168 -2.3896 0.0596 7195TIP3 OH278158 5.356 7.693 0.955 0.2266 0.8637 -0.2114 7195TIP3 H178159 5.340 7.730 1.042 2.2434 0.6833 0.2868 7195TIP3 H278160 5.405 7.761 0.909 -3.3111 2.2170 -2.3561 7196TIP3 OH278161 11.340 1.354 2.133 0.1205 0.7238 -0.0549 7196TIP3 H178162 11.373 1.322 2.049 0.3068 0.1486 0.2355 7196TIP3 H278163 11.246 1.368 2.117 0.3348 1.5612 -0.6382 7197TIP3 OH278164 7.411 7.460 0.099 -0.6652 0.0282 -0.5882 7197TIP3 H178165 7.443 7.371 0.082 -2.1620 -0.2780 -2.1530 7197TIP3 H278166 7.425 7.506 0.016 0.0999 1.2759 0.2140 7198TIP3 OH278167 0.953 2.966 9.254 -0.1534 0.4486 0.6130 7198TIP3 H178168 1.041 3.002 9.252 -0.1533 0.4313 0.2466 7198TIP3 H278169 0.955 2.892 9.193 -0.5500 0.7553 0.2184 7199TIP3 OH278170 5.899 9.128 8.656 0.0341 -0.6735 0.4896 7199TIP3 H178171 5.833 9.172 8.710 0.2476 1.2358 -0.6928 7199TIP3 H278172 5.863 9.130 8.567 0.9871 -1.0510 0.0824 7200TIP3 OH278173 2.680 10.362 0.890 0.4937 0.1668 -0.2724 7200TIP3 H178174 2.646 10.380 0.802 -0.3645 -0.3866 -0.0601 7200TIP3 H278175 2.621 10.409 0.949 0.0939 -0.7815 0.0948 7201TIP3 OH278176 0.424 5.914 3.324 -0.5268 -0.5188 0.2122 7201TIP3 H178177 0.389 5.855 3.258 0.5951 0.1296 -1.0024 7201TIP3 H278178 0.369 5.992 3.317 0.2109 -0.0617 -0.6841 7202TIP3 OH278179 10.143 3.698 2.577 -0.4973 -0.0237 -0.2736 7202TIP3 H178180 10.220 3.648 2.549 -0.7114 -1.1351 0.9797 7202TIP3 H278181 10.172 3.789 2.578 0.9834 -0.4671 0.6554 7203TIP3 OH278182 11.626 4.470 0.885 0.6127 -0.4849 0.4238 7203TIP3 H178183 11.589 4.495 0.800 -1.6084 -0.9258 1.1784 7203TIP3 H278184 11.710 4.515 0.889 -0.0089 0.9556 -1.2790 7204TIP3 OH278185 7.825 10.063 9.880 0.6327 0.6867 -0.0007 7204TIP3 H178186 7.820 9.967 9.887 0.1118 0.6395 -0.9471 7204TIP3 H278187 7.834 10.080 9.786 -6.1869 1.8017 -0.9293 7205TIP3 OH278188 4.838 7.811 1.570 -0.2850 0.4684 0.0424 7205TIP3 H178189 4.759 7.860 1.593 0.0602 1.4124 -0.7227 7205TIP3 H278190 4.838 7.808 1.474 0.4430 0.1953 0.0434 7206TIP3 OH278191 3.756 10.113 12.789 0.3220 0.6796 0.2137 7206TIP3 H178192 3.800 10.137 12.870 0.6396 0.8033 0.0093 7206TIP3 H278193 3.755 10.018 12.789 0.1159 0.6820 0.4708 7207TIP3 OH278194 3.410 10.267 2.434 0.2731 0.1885 -0.2585 7207TIP3 H178195 3.375 10.231 2.515 -2.0714 -1.2266 -1.7470 7207TIP3 H278196 3.471 10.200 2.403 -0.2980 -0.2137 -0.5554 7208TIP3 OH278197 5.826 9.472 4.818 -0.7534 0.2898 0.2448 7208TIP3 H178198 5.782 9.557 4.824 0.0169 0.9440 -2.2164 7208TIP3 H278199 5.919 9.492 4.827 -0.6585 -0.5470 1.3262 7209TIP3 OH278200 5.530 11.051 10.765 -0.3952 -0.2549 0.7720 7209TIP3 H178201 5.465 11.045 10.695 -0.1686 0.4238 0.5002 7209TIP3 H278202 5.534 11.144 10.786 0.9027 -0.2152 0.4032 7210TIP3 OH278203 3.522 1.083 9.544 0.2095 -0.3390 -0.3684 7210TIP3 H178204 3.487 1.094 9.456 0.1458 -0.9971 -0.4250 7210TIP3 H278205 3.558 1.169 9.566 0.2113 -0.1671 -1.0286 7211TIP3 OH278206 8.624 6.001 4.094 0.0847 -0.2206 -0.3105 7211TIP3 H178207 8.587 5.944 4.161 -0.0713 0.2276 -0.0075 7211TIP3 H278208 8.592 5.966 4.011 1.2154 -1.4950 -0.2530 7212TIP3 OH278209 1.656 6.112 12.718 -0.3537 -0.0281 -0.3124 7212TIP3 H178210 1.702 6.094 12.800 -2.1352 2.5450 1.4189 7212TIP3 H278211 1.617 6.028 12.693 3.4097 -1.8451 -0.8436 7213TIP3 OH278212 7.585 4.577 2.008 -0.0909 -0.4398 -0.3269 7213TIP3 H178213 7.517 4.610 2.067 -0.7484 -0.0148 -1.2973 7213TIP3 H278214 7.642 4.652 1.993 -0.0722 -0.4763 -0.4372 7214TIP3 OH278215 11.205 0.563 2.670 0.0756 0.8818 -0.1418 7214TIP3 H178216 11.214 0.469 2.656 -0.9352 0.6593 0.5471 7214TIP3 H278217 11.121 0.585 2.630 1.1269 1.8609 -1.8974 7215TIP3 OH278218 11.262 7.133 2.529 0.0646 -0.4033 0.0900 7215TIP3 H178219 11.293 7.214 2.570 -1.5994 0.2401 0.1508 7215TIP3 H278220 11.332 7.070 2.545 1.4139 1.0134 0.0241 7216TIP3 OH278221 7.340 3.719 12.786 -0.2491 0.1821 -0.5074 7216TIP3 H178222 7.257 3.726 12.738 -0.0339 -1.2602 -1.1282 7216TIP3 H278223 7.343 3.799 12.838 -2.4865 -0.1360 0.2479 7217TIP3 OH278224 3.745 1.774 2.316 -0.8173 -0.0411 -0.1830 7217TIP3 H178225 3.682 1.705 2.336 -0.6807 -0.6293 -1.6434 7217TIP3 H278226 3.728 1.796 2.224 1.1273 -0.2698 -0.6409 7218TIP3 OH278227 5.999 11.086 2.849 -0.4182 -0.6682 0.5299 7218TIP3 H178228 6.077 11.093 2.793 -0.3991 0.4731 0.6881 7218TIP3 H278229 6.035 11.074 2.938 -0.4241 -0.6578 0.5337 7219TIP3 OH278230 2.794 7.743 11.319 0.3132 -0.3494 0.6755 7219TIP3 H178231 2.734 7.806 11.279 -1.0864 -0.7297 2.0868 7219TIP3 H278232 2.777 7.661 11.273 2.2542 0.2281 -1.2807 7220TIP3 OH278233 8.031 8.455 8.933 -0.1771 -0.1468 -0.1019 7220TIP3 H178234 8.113 8.422 8.896 -1.0372 -1.9838 -0.4839 7220TIP3 H278235 8.031 8.426 9.024 -0.2630 0.1567 -0.0005 7221TIP3 OH278236 7.732 1.373 4.148 0.3035 0.1344 0.6841 7221TIP3 H178237 7.664 1.404 4.209 -1.1273 1.9006 -1.6270 7221TIP3 H278238 7.794 1.446 4.143 -0.0415 0.3720 -0.5350 7222TIP3 OH278239 4.879 7.487 11.060 0.5628 -0.5148 0.4420 7222TIP3 H178240 4.822 7.523 11.128 0.9494 1.1716 -0.0858 7222TIP3 H278241 4.859 7.393 11.060 -1.2006 -0.1881 1.2185 7223TIP3 OH278242 6.333 4.379 3.442 -0.5563 0.4603 0.4105 7223TIP3 H178243 6.269 4.439 3.403 0.0886 0.7805 -0.1802 7223TIP3 H278244 6.391 4.356 3.370 -1.5278 -1.9351 0.2897 7224TIP3 OH278245 6.520 5.774 8.189 0.5479 -0.5010 -0.0999 7224TIP3 H178246 6.584 5.707 8.167 2.2343 0.9510 0.1701 7224TIP3 H278247 6.571 5.854 8.197 -1.2860 0.6790 0.3684 7225TIP3 OH278248 3.277 11.461 9.316 -0.5070 -0.5806 0.2566 7225TIP3 H178249 3.328 11.403 9.373 1.1475 -1.0930 -1.6323 7225TIP3 H278250 3.201 11.409 9.291 -0.3059 -1.0239 0.5362 7226TIP3 OH278251 5.992 2.584 4.555 -0.1919 -0.1455 0.1642 7226TIP3 H178252 5.939 2.651 4.512 0.8861 0.0930 -0.8693 7226TIP3 H278253 6.037 2.631 4.625 -1.8150 -0.4952 1.4941 7227TIP3 OH278254 7.279 10.092 1.218 -0.0461 0.2350 0.5698 7227TIP3 H178255 7.338 10.017 1.229 0.9875 1.0724 0.8471 7227TIP3 H278256 7.248 10.084 1.128 1.7700 0.6661 -0.1299 7228TIP3 OH278257 3.991 11.214 11.037 0.7268 0.0781 0.4362 7228TIP3 H178258 4.073 11.247 10.999 0.9971 -2.6446 -1.6076 7228TIP3 H278259 4.018 11.174 11.120 1.2742 0.1792 0.3101 7229TIP3 OH278260 9.399 4.337 11.110 -0.2769 -0.0454 -0.0673 7229TIP3 H178261 9.417 4.390 11.033 -0.8810 0.5576 0.1980 7229TIP3 H278262 9.375 4.251 11.075 1.7304 -0.4791 -0.4619 7230TIP3 OH278263 6.254 1.671 9.095 0.5445 0.1612 -0.4484 7230TIP3 H178264 6.161 1.648 9.090 0.5081 -0.4805 2.0553 7230TIP3 H278265 6.279 1.689 9.004 -1.8247 -0.3861 -1.2766 7231TIP3 OH278266 4.024 2.087 1.318 -0.1988 -0.2751 -0.1866 7231TIP3 H178267 4.009 2.143 1.242 1.3363 0.6507 0.1415 7231TIP3 H278268 3.970 2.124 1.387 -2.3454 -1.6817 -1.0071 7232TIP3 OH278269 3.072 2.758 9.762 0.3647 -0.0475 0.3105 7232TIP3 H178270 2.983 2.762 9.798 0.3322 1.0599 0.1688 7232TIP3 H278271 3.069 2.816 9.686 1.0974 -0.3602 0.0401 7233TIP3 OH278272 8.118 0.926 2.626 0.8257 0.2039 -0.6445 7233TIP3 H178273 8.048 0.888 2.679 1.1747 0.3704 -0.0612 7233TIP3 H278274 8.139 0.859 2.561 -0.7673 0.6385 -1.6712 7234TIP3 OH278275 7.421 10.136 10.542 0.3728 0.1248 0.1660 7234TIP3 H178276 7.379 10.128 10.456 -1.2189 -0.6567 0.9860 7234TIP3 H278277 7.376 10.210 10.584 1.7018 1.0374 0.0526 7235TIP3 OH278278 3.063 8.344 1.163 -0.6425 0.4168 0.3131 7235TIP3 H178279 3.059 8.396 1.243 -3.4181 -1.5781 1.6113 7235TIP3 H278280 3.154 8.315 1.158 0.4892 3.5283 0.6416 7236TIP3 OH278281 3.109 5.071 11.572 0.2087 -0.2199 0.5278 7236TIP3 H178282 3.111 5.117 11.488 0.4043 -0.6964 0.2696 7236TIP3 H278283 3.058 5.128 11.629 0.2737 0.2201 0.1518 7237TIP3 OH278284 0.950 0.719 1.078 -0.1931 -0.6071 0.2913 7237TIP3 H178285 0.927 0.718 0.985 0.6438 -1.6530 0.0730 7237TIP3 H278286 0.978 0.629 1.096 2.1444 0.1927 0.9071 7238TIP3 OH278287 4.539 1.868 9.185 0.0998 0.3532 0.2027 7238TIP3 H178288 4.599 1.837 9.118 -0.6260 1.1272 -0.8291 7238TIP3 H278289 4.562 1.959 9.198 -0.2486 0.4051 0.4696 7239TIP3 OH278290 8.684 2.562 8.491 -0.3006 0.1129 -0.3019 7239TIP3 H178291 8.692 2.489 8.553 0.1663 -0.2890 -0.8176 7239TIP3 H278292 8.591 2.564 8.469 -0.2281 -0.7510 -0.7650 7240TIP3 OH278293 3.202 10.755 0.580 -0.1577 0.2676 -0.1417 7240TIP3 H178294 3.297 10.742 0.576 0.1138 1.6960 0.8477 7240TIP3 H278295 3.168 10.672 0.612 0.7352 -0.3382 -0.7252 7241TIP3 OH278296 7.184 8.922 9.386 -0.1109 -0.1524 -0.2328 7241TIP3 H178297 7.126 8.858 9.345 -0.7451 1.1768 -1.4766 7241TIP3 H278298 7.208 8.982 9.315 -0.2697 1.5316 1.0736 7242TIP3 OH278299 3.617 7.290 11.182 -0.2741 -0.0746 0.0431 7242TIP3 H178300 3.572 7.352 11.124 0.6904 -1.1638 -1.9985 7242TIP3 H278301 3.709 7.318 11.180 -0.1465 -0.4402 0.6330 7243TIP3 OH278302 11.281 4.390 2.518 -0.2744 0.1707 0.7555 7243TIP3 H178303 11.203 4.397 2.572 0.0839 -2.8314 1.8115 7243TIP3 H278304 11.264 4.317 2.459 1.9384 -0.9971 1.4551 7244TIP3 OH278305 9.056 2.589 9.427 0.0684 -0.4810 0.1149 7244TIP3 H178306 9.133 2.584 9.370 0.1867 1.2899 0.0461 7244TIP3 H278307 9.003 2.513 9.403 1.2602 -1.1060 -0.6390 7245TIP3 OH278308 3.498 9.359 2.668 -0.0924 -0.7631 0.3914 7245TIP3 H178309 3.415 9.338 2.624 -0.3997 -1.8532 1.4501 7245TIP3 H278310 3.559 9.379 2.596 -1.4889 1.0696 -0.3861 7246TIP3 OH278311 10.798 6.060 2.619 -0.2838 -0.4416 -0.0036 7246TIP3 H178312 10.809 6.105 2.536 -0.6906 0.2152 0.2914 7246TIP3 H278313 10.727 5.998 2.604 -1.0748 0.4117 0.1435 7247TIP3 OH278314 6.876 9.896 3.667 0.2633 -0.5122 -0.0967 7247TIP3 H178315 6.802 9.839 3.688 0.4163 0.3140 3.2834 7247TIP3 H278316 6.836 9.971 3.623 -0.4159 -1.5165 -1.2585 7248TIP3 OH278317 6.871 5.096 4.170 0.3967 0.1396 -0.6357 7248TIP3 H178318 6.931 5.152 4.220 -0.2407 -1.6743 2.4062 7248TIP3 H278319 6.849 5.148 4.093 -0.4214 4.2997 2.0837 7249TIP3 OH278320 7.896 2.923 8.332 0.7676 0.1096 -0.5750 7249TIP3 H178321 7.936 2.855 8.386 1.8228 0.2433 -1.1473 7249TIP3 H278322 7.916 3.005 8.378 -0.9213 0.0305 0.3694 7250TIP3 OH278323 4.849 8.588 11.716 0.5908 0.0249 -0.4898 7250TIP3 H178324 4.914 8.519 11.703 0.0913 -1.0763 2.2526 7250TIP3 H278325 4.781 8.570 11.651 0.7754 -1.7259 -0.2364 7251TIP3 OH278326 1.785 4.863 1.468 -0.2330 -0.4535 0.6049 7251TIP3 H178327 1.813 4.923 1.399 0.6978 0.2691 1.5681 7251TIP3 H278328 1.835 4.890 1.545 -3.0666 0.4869 2.2957 7252TIP3 OH278329 11.691 0.019 2.693 0.2826 -0.4428 -0.2796 7252TIP3 H178330 11.744 0.066 2.758 -0.7815 0.6216 -0.1385 7252TIP3 H278331 11.723 -0.071 2.697 0.4834 -0.3319 1.4796 7253TIP3 OH278332 5.803 2.554 11.345 0.1026 0.1826 0.4307 7253TIP3 H178333 5.743 2.490 11.307 0.4695 -1.1703 2.0199 7253TIP3 H278334 5.745 2.619 11.385 -0.2798 0.3229 -0.3358 7254TIP3 OH278335 0.709 1.391 1.866 0.2157 -0.1506 0.4576 7254TIP3 H178336 0.726 1.299 1.846 0.4512 -0.4407 1.8787 7254TIP3 H278337 0.630 1.412 1.816 -0.6399 -1.5221 1.1705 7255TIP3 OH278338 5.545 7.474 9.002 -0.1114 0.0819 -0.2422 7255TIP3 H178339 5.609 7.411 8.971 -1.3974 -0.3819 -2.1379 7255TIP3 H278340 5.469 7.420 9.027 -0.8353 0.7734 -0.8831 7256TIP3 OH278341 6.368 0.667 1.257 0.3743 -0.2211 0.3112 7256TIP3 H178342 6.299 0.702 1.313 -0.2274 0.4009 -0.7695 7256TIP3 H278343 6.389 0.740 1.198 2.2213 -0.2754 0.8365 7257TIP3 OH278344 6.832 3.209 9.310 -0.6289 -0.2505 0.3766 7257TIP3 H178345 6.801 3.132 9.263 -0.8235 -1.0051 1.6700 7257TIP3 H278346 6.833 3.279 9.245 0.5213 -1.5507 -1.0927 7258TIP3 OH278347 6.901 9.930 1.802 -0.2404 -0.5333 -0.6739 7258TIP3 H178348 6.809 9.954 1.803 -0.2147 -0.4364 -0.6589 7258TIP3 H278349 6.947 10.008 1.833 -0.1902 -0.7370 -0.2330 7259TIP3 OH278350 10.087 9.218 12.036 0.4294 -0.0294 -0.5591 7259TIP3 H178351 10.141 9.278 12.089 -2.2528 1.0469 1.2062 7259TIP3 H278352 10.035 9.276 11.981 0.9685 -1.0427 -2.2171 7260TIP3 OH278353 11.852 6.366 13.000 -0.0422 -0.1083 0.3065 7260TIP3 H178354 11.934 6.317 12.999 0.5533 0.8600 -0.8891 7260TIP3 H278355 11.821 6.363 12.910 -0.1209 1.4620 0.2554 7261TIP3 OH278356 8.032 6.726 3.706 -0.2211 0.2166 0.1463 7261TIP3 H178357 8.014 6.665 3.777 -0.3584 0.6410 0.4782 7261TIP3 H278358 8.048 6.670 3.630 -1.2941 -0.2144 0.2194 7262TIP3 OH278359 8.227 2.802 2.710 0.4748 -0.1412 0.6542 7262TIP3 H178360 8.272 2.761 2.636 1.9750 1.1714 0.7861 7262TIP3 H278361 8.134 2.799 2.686 0.5905 -2.7579 0.2731 7263TIP3 OH278362 6.903 5.550 2.733 0.2726 0.0651 0.7836 7263TIP3 H178363 6.906 5.639 2.698 -4.4780 0.0003 -0.4240 7263TIP3 H278364 6.902 5.561 2.828 -2.3591 1.6203 0.6723 7264TIP3 OH278365 1.639 3.886 1.222 0.3872 0.3096 0.2676 7264TIP3 H178366 1.698 3.878 1.296 -0.6511 -0.5979 1.0332 7264TIP3 H278367 1.553 3.902 1.261 -0.2909 -0.8197 -0.7038 7265TIP3 OH278368 6.460 6.471 1.618 0.1805 -0.1786 0.2196 7265TIP3 H178369 6.513 6.506 1.689 -0.4448 0.2829 0.4650 7265TIP3 H278370 6.374 6.455 1.657 0.7473 -3.2682 0.4902 7266TIP3 OH278371 1.209 7.547 9.470 0.1282 0.3179 0.4363 7266TIP3 H178372 1.231 7.640 9.475 0.2182 0.2566 1.5487 7266TIP3 H278373 1.250 7.508 9.548 0.6107 -0.7682 -0.3299 7267TIP3 OH278374 0.240 3.663 3.131 -0.0257 -0.4567 0.6300 7267TIP3 H178375 0.256 3.742 3.078 1.3640 -0.7135 0.6342 7267TIP3 H278376 0.162 3.623 3.091 1.3552 -1.0073 -1.7031 7268TIP3 OH278377 6.424 11.195 0.374 0.0610 -0.7766 -0.4646 7268TIP3 H178378 6.386 11.121 0.327 -1.3338 -0.6251 0.3495 7268TIP3 H278379 6.392 11.272 0.327 0.8853 -0.6651 -0.8584 7269TIP3 OH278380 3.610 2.861 8.107 -0.3797 0.0714 0.6943 7269TIP3 H178381 3.641 2.823 8.189 0.9272 -1.4422 -0.4315 7269TIP3 H278382 3.529 2.813 8.087 0.5842 -1.2900 -0.0754 7270TIP3 OH278383 11.763 10.353 1.542 -0.4391 -0.3969 -0.1033 7270TIP3 H178384 11.808 10.361 1.626 -1.8303 -0.3820 0.6624 7270TIP3 H278385 11.832 10.367 1.477 0.7218 -0.7062 1.0166 7271TIP3 OH278386 5.241 2.383 11.573 -0.0492 -0.3534 0.0416 7271TIP3 H178387 5.293 2.375 11.493 -0.7469 4.0321 -1.1151 7271TIP3 H278388 5.159 2.422 11.544 0.5161 3.5689 2.9832 7272TIP3 OH278389 6.322 5.381 2.070 -0.1830 0.2493 -0.6015 7272TIP3 H178390 6.250 5.426 2.114 0.0575 1.4738 -1.4038 7272TIP3 H278391 6.335 5.430 1.989 1.1589 -0.3151 -0.7561 7273TIP3 OH278392 7.547 9.048 4.457 -0.3142 0.5412 0.2288 7273TIP3 H178393 7.577 9.076 4.371 0.0555 -0.7312 -0.0763 7273TIP3 H278394 7.484 9.115 4.484 0.4246 1.5505 -0.5218 7274TIP3 OH278395 9.588 8.223 12.626 0.4978 -0.7988 0.0666 7274TIP3 H178396 9.662 8.193 12.573 0.4605 -1.7266 0.5340 7274TIP3 H278397 9.616 8.308 12.660 1.0173 -0.7704 -0.4159 7275TIP3 OH278398 6.896 10.210 9.638 0.3899 0.0027 0.1888 7275TIP3 H178399 6.932 10.190 9.552 0.1516 0.2578 0.0276 7275TIP3 H278400 6.897 10.306 9.644 -0.7689 0.0504 -0.0513 7276TIP3 OH278401 5.323 2.366 10.236 -0.2507 -0.9521 -0.3537 7276TIP3 H178402 5.311 2.455 10.201 0.1131 -1.0325 -0.6838 7276TIP3 H278403 5.341 2.380 10.329 0.5190 -0.6263 -0.5397 7277TIP3 OH278404 5.011 3.930 4.538 -0.3730 -0.4098 0.1827 7277TIP3 H178405 4.951 3.971 4.601 -0.4475 0.6060 -0.5229 7277TIP3 H278406 4.956 3.868 4.491 -0.5641 -0.4176 0.4115 7278TIP3 OH278407 8.980 7.146 1.306 0.1427 -0.3776 0.4334 7278TIP3 H178408 8.894 7.125 1.342 0.5979 0.2361 1.9843 7278TIP3 H278409 8.974 7.123 1.213 -2.2100 1.1267 0.1229 7279TIP3 OH278410 0.033 1.952 10.543 0.1963 0.4985 -0.2160 7279TIP3 H178411 -0.006 2.034 10.573 1.3874 1.3572 -0.9386 7279TIP3 H278412 0.127 1.964 10.555 0.3103 -1.6854 1.8902 7280TIP3 OH278413 7.425 5.161 3.337 0.4090 -0.5175 0.0797 7280TIP3 H178414 7.368 5.122 3.272 -0.4280 -2.3969 1.8359 7280TIP3 H278415 7.380 5.242 3.363 0.2998 -0.2253 -0.9597 7281TIP3 OH278416 7.344 8.702 11.590 0.1711 0.3683 -0.7752 7281TIP3 H178417 7.290 8.627 11.617 0.0051 0.2709 -1.3798 7281TIP3 H278418 7.426 8.690 11.638 0.3304 -0.4719 -1.2315 7282TIP3 OH278419 9.233 4.655 10.936 0.4551 0.0234 -0.4506 7282TIP3 H178420 9.211 4.648 11.029 0.8354 0.0385 -0.3574 7282TIP3 H278421 9.239 4.564 10.906 0.3495 0.0184 -0.4583 7283TIP3 OH278422 11.871 4.889 0.463 -0.3032 -0.0311 0.5784 7283TIP3 H178423 11.843 4.819 0.405 1.1111 -0.0796 -0.0875 7283TIP3 H278424 11.962 4.906 0.438 0.5210 -0.3723 3.1032 7284TIP3 OH278425 9.547 0.550 2.129 0.5127 0.4821 0.4490 7284TIP3 H178426 9.604 0.491 2.080 0.4262 1.5821 -1.0721 7284TIP3 H278427 9.605 0.593 2.192 0.6553 -0.8669 1.2693 7285TIP3 OH278428 10.652 4.358 4.024 -0.4231 0.4754 -0.3082 7285TIP3 H178429 10.627 4.406 4.103 0.9548 1.8833 -0.6697 7285TIP3 H278430 10.577 4.303 4.004 -1.4523 1.3338 1.0338 7286TIP3 OH278431 3.965 2.047 12.615 -0.0906 0.1100 -0.5070 7286TIP3 H178432 4.046 2.077 12.574 0.5391 -0.7265 0.0793 7286TIP3 H278433 3.994 1.983 12.680 -1.3032 -1.1931 -1.1921 7287TIP3 OH278434 6.085 10.449 9.121 -0.0656 0.3214 -0.5967 7287TIP3 H178435 5.997 10.429 9.153 -0.5597 -0.4308 -2.3314 7287TIP3 H278436 6.142 10.436 9.197 -1.6417 3.0811 1.2522 7288TIP3 OH278437 11.612 4.089 0.227 -0.4885 -0.6153 -0.1854 7288TIP3 H178438 11.619 4.119 0.318 0.9507 0.8516 -0.7309 7288TIP3 H278439 11.678 4.140 0.180 -2.1202 -0.3532 -2.3183 7289TIP3 OH278440 7.816 0.241 1.593 -0.3685 0.0655 0.3657 7289TIP3 H178441 7.907 0.265 1.609 -0.2522 -0.7910 1.0078 7289TIP3 H278442 7.816 0.145 1.590 -0.8974 0.0767 -1.7263 7290TIP3 OH278443 5.277 4.038 1.754 0.1066 0.0965 -0.0080 7290TIP3 H178444 5.367 4.011 1.734 0.5300 1.9314 -0.8634 7290TIP3 H278445 5.258 4.106 1.689 -1.7202 0.1224 0.4929 7291TIP3 OH278446 8.747 2.418 7.923 -0.1576 -0.2105 -0.1899 7291TIP3 H178447 8.701 2.407 8.006 1.4651 1.1365 0.9729 7291TIP3 H278448 8.678 2.423 7.857 -1.6267 0.9611 1.3600 7292TIP3 OH278449 3.110 9.127 0.805 -0.5472 -0.5416 -0.3952 7292TIP3 H178450 3.025 9.103 0.843 -0.4979 -0.0290 0.0439 7292TIP3 H278451 3.093 9.132 0.711 -1.2246 0.4554 -0.2330 7293TIP3 OH278452 4.820 5.331 12.888 0.1911 0.1946 0.1482 7293TIP3 H178453 4.785 5.327 12.977 1.0820 0.0670 0.5054 7293TIP3 H278454 4.818 5.424 12.866 0.3247 0.2705 0.4476 7294TIP3 OH278455 0.500 10.054 8.999 0.1663 -0.0976 -0.4103 7294TIP3 H178456 0.436 10.073 9.068 -0.6387 0.9083 -1.3903 7294TIP3 H278457 0.451 10.065 8.918 0.8737 -2.0751 -1.1523 7295TIP3 OH278458 5.298 1.491 3.853 0.3529 -0.2416 -0.1720 7295TIP3 H178459 5.250 1.415 3.818 1.1645 -0.7711 -0.1485 7295TIP3 H278460 5.359 1.454 3.916 -0.3787 0.6073 1.0922 7296TIP3 OH278461 7.418 7.882 12.011 0.6291 -0.0236 0.1070 7296TIP3 H178462 7.473 7.946 11.964 2.3395 -0.8650 0.8813 7296TIP3 H278463 7.366 7.936 12.071 1.4334 0.7320 0.1564 7297TIP3 OH278464 7.429 10.168 0.237 -0.1187 -1.3483 -0.2782 7297TIP3 H178465 7.417 10.133 0.149 -1.0887 -0.3835 -0.5467 7297TIP3 H278466 7.426 10.263 0.227 -0.3236 -1.2202 0.7941 7298TIP3 OH278467 5.418 1.216 10.858 0.8330 0.4696 -0.3052 7298TIP3 H178468 5.454 1.142 10.808 2.6699 0.7465 0.5328 7298TIP3 H278469 5.495 1.263 10.890 -0.2791 0.9093 1.8959 7299TIP3 OH278470 11.294 4.348 0.692 0.0875 -0.0301 -0.4197 7299TIP3 H178471 11.295 4.310 0.604 1.1181 -0.3837 -0.2750 7299TIP3 H278472 11.385 4.341 0.722 -0.4088 -0.6874 1.0089 7300TIP3 OH278473 1.538 10.856 11.750 -0.2487 0.5193 0.0732 7300TIP3 H178474 1.584 10.919 11.695 1.3939 0.4291 1.2797 7300TIP3 H278475 1.447 10.886 11.751 0.2549 2.1338 -0.3935 7301TIP3 OH278476 5.936 9.856 0.553 0.0444 -0.4207 -0.5460 7301TIP3 H178477 6.028 9.837 0.538 0.5690 0.6222 1.0886 7301TIP3 H278478 5.922 9.835 0.645 -0.9400 0.9179 -0.3590 7302TIP3 OH278479 1.185 4.008 11.189 0.4624 0.0332 0.1974 7302TIP3 H178480 1.111 4.049 11.233 0.9048 2.5573 -1.2441 7302TIP3 H278481 1.180 4.039 11.099 1.8731 -1.7616 -0.5646 7303TIP3 OH278482 8.960 0.903 4.200 0.3857 -0.1639 -0.3333 7303TIP3 H178483 8.897 0.831 4.202 0.2058 0.0078 0.2605 7303TIP3 H278484 9.034 0.871 4.253 0.4788 -0.0697 -0.4066 7304TIP3 OH278485 4.657 2.883 12.322 -0.0372 -0.5178 0.0953 7304TIP3 H178486 4.606 2.869 12.242 0.4358 0.1090 -0.3249 7304TIP3 H278487 4.597 2.931 12.380 0.9479 2.9730 -1.5091 7305TIP3 OH278488 10.654 3.227 3.700 0.1506 0.1455 0.4704 7305TIP3 H178489 10.588 3.254 3.636 1.5052 1.5336 -0.4412 7305TIP3 H278490 10.647 3.290 3.771 0.1415 -0.0280 0.6243 7306TIP3 OH278491 1.283 6.246 0.572 0.4749 -0.1826 -0.1938 7306TIP3 H178492 1.226 6.169 0.568 -1.9851 1.5585 -1.9331 7306TIP3 H278493 1.325 6.249 0.486 -0.1046 0.8279 -0.4594 7307TIP3 OH278494 6.056 10.557 1.447 0.2729 0.1803 0.7256 7307TIP3 H178495 5.985 10.601 1.400 -0.4895 -0.1491 1.5526 7307TIP3 H278496 6.012 10.497 1.507 1.2661 -0.8860 0.4378 7308TIP3 OH278497 6.824 11.909 2.457 -0.2903 -0.5882 -0.3238 7308TIP3 H178498 6.812 11.891 2.363 2.4761 0.4543 -0.9769 7308TIP3 H278499 6.905 11.865 2.479 0.4636 1.3244 0.9197 7309TIP3 OH278500 8.253 10.939 3.332 -0.6218 -0.2328 0.3560 7309TIP3 H178501 8.186 10.883 3.294 0.2823 -0.4843 -0.9313 7309TIP3 H278502 8.333 10.916 3.286 0.3389 0.1721 1.7466 7310TIP3 OH278503 1.228 9.800 2.593 0.0591 0.0987 -0.6467 7310TIP3 H178504 1.186 9.724 2.633 1.1236 -1.0179 -1.5824 7310TIP3 H278505 1.256 9.770 2.506 -3.3317 2.7572 -2.9612 7311TIP3 OH278506 9.295 8.414 10.334 -0.1855 -0.5611 0.0179 7311TIP3 H178507 9.276 8.430 10.426 0.3996 1.1363 -0.1225 7311TIP3 H278508 9.217 8.445 10.288 -0.3075 -1.0276 -0.0972 7312TIP3 OH278509 1.375 8.648 3.716 0.2940 0.0043 0.5246 7312TIP3 H178510 1.345 8.598 3.792 -1.2785 -0.2616 -0.2269 7312TIP3 H278511 1.298 8.653 3.659 2.2089 -2.7162 -2.6452 7313TIP3 OH278512 6.815 4.521 11.721 -0.0080 0.0838 -0.0944 7313TIP3 H178513 6.807 4.477 11.806 -2.7807 1.9378 0.7646 7313TIP3 H278514 6.790 4.454 11.657 -2.0660 -0.2547 0.9751 7314TIP3 OH278515 6.408 1.517 3.145 0.2390 0.2653 -0.2185 7314TIP3 H178516 6.500 1.543 3.141 0.8042 -0.9425 2.5279 7314TIP3 H278517 6.410 1.427 3.177 -1.9131 0.7400 1.4953 7315TIP3 OH278518 3.103 4.651 10.446 -0.0444 0.0666 0.0686 7315TIP3 H178519 3.129 4.737 10.479 0.8938 -0.3146 0.3420 7315TIP3 H278520 3.148 4.642 10.362 1.8237 -1.1361 1.1423 7316TIP3 OH278521 4.330 0.706 0.735 -0.1700 -0.5020 -0.5617 7316TIP3 H178522 4.378 0.769 0.680 0.2918 0.1122 0.5124 7316TIP3 H278523 4.286 0.648 0.672 -2.8828 2.4851 -1.7414 7317TIP3 OH278524 10.559 3.660 3.182 -0.2217 -0.2766 0.6375 7317TIP3 H178525 10.523 3.685 3.096 -0.6936 -0.4730 0.7702 7317TIP3 H278526 10.615 3.585 3.163 0.4376 0.2779 0.3716 7318TIP3 OH278527 8.027 5.149 9.835 0.3093 -0.1022 0.7381 7318TIP3 H178528 8.034 5.120 9.926 -0.7212 -0.2966 0.7652 7318TIP3 H278529 8.061 5.076 9.784 0.3906 -0.2094 0.9461 7319TIP3 OH278530 7.571 1.187 9.296 0.1454 -0.3608 0.2073 7319TIP3 H178531 7.615 1.137 9.227 -2.1576 -3.6338 0.8631 7319TIP3 H278532 7.596 1.143 9.377 -1.5099 -0.1309 0.8792 7320TIP3 OH278533 7.720 3.358 12.938 0.2474 0.0507 -0.1859 7320TIP3 H178534 7.749 3.416 13.009 -1.9957 1.9449 -0.6987 7320TIP3 H278535 7.649 3.406 12.896 -1.4100 -2.8956 -0.9973 7321TIP3 OH278536 3.062 6.305 10.877 -0.1161 -0.2873 -0.2525 7321TIP3 H178537 3.106 6.380 10.917 1.3146 -1.3622 0.2664 7321TIP3 H278538 3.043 6.334 10.788 2.5044 -0.0350 -0.8167 7322TIP3 OH278539 2.313 6.836 0.002 -0.0131 0.7256 -0.7356 7322TIP3 H178540 2.371 6.781 -0.050 -1.0363 -0.1584 -0.9493 7322TIP3 H278541 2.299 6.786 0.083 2.3236 2.4734 0.9199 7323TIP3 OH278542 2.099 2.887 1.362 0.1508 0.1914 0.0268 7323TIP3 H178543 2.013 2.930 1.353 -0.2196 -0.7607 -1.2816 7323TIP3 H278544 2.078 2.794 1.371 0.9979 0.1129 1.3648 7324TIP3 OH278545 9.597 10.445 11.147 0.6649 0.0092 0.4668 7324TIP3 H178546 9.604 10.372 11.086 2.3713 1.0163 -0.6222 7324TIP3 H278547 9.602 10.523 11.092 -4.2899 1.1856 1.1516 7325TIP3 OH278548 8.393 6.779 12.644 0.2819 -0.0953 -0.2423 7325TIP3 H178549 8.359 6.700 12.686 -1.3936 0.2904 -0.8300 7325TIP3 H278550 8.375 6.849 12.707 -3.4600 0.7143 -1.9739 7326TIP3 OH278551 8.188 7.837 11.244 -0.6480 0.7433 0.5243 7326TIP3 H178552 8.274 7.799 11.264 -0.8128 0.1754 0.1729 7326TIP3 H278553 8.200 7.931 11.256 0.2317 0.7416 -0.2191 7327TIP3 OH278554 10.253 6.141 3.259 0.4093 0.4150 0.7193 7327TIP3 H178555 10.193 6.104 3.324 0.8908 0.1302 1.0111 7327TIP3 H278556 10.218 6.113 3.175 -0.1771 0.7185 0.8534 7328TIP3 OH278557 10.481 11.463 3.585 0.3252 -0.6100 0.0950 7328TIP3 H178558 10.545 11.531 3.565 -1.6541 2.2843 2.4639 7328TIP3 H278559 10.434 11.449 3.503 1.6644 -0.1539 -0.7813 7329TIP3 OH278560 10.093 7.644 9.870 -0.4653 0.1896 0.1325 7329TIP3 H178561 10.153 7.570 9.876 0.3933 0.9138 0.5742 7329TIP3 H278562 10.149 7.720 9.854 -1.0002 1.2335 2.7300 7330TIP3 OH278563 4.781 7.864 9.620 -0.0249 -0.1633 0.0888 7330TIP3 H178564 4.757 7.952 9.592 0.1234 -0.2224 -0.2310 7330TIP3 H278565 4.874 7.871 9.644 0.3567 -0.5090 -1.1753 7331TIP3 OH278566 0.980 9.121 12.715 -0.1199 0.1084 -0.6617 7331TIP3 H178567 0.949 9.073 12.638 0.8764 -3.1827 0.8189 7331TIP3 H278568 1.075 9.127 12.703 -0.1111 0.7191 -0.2937 7332TIP3 OH278569 0.106 4.553 10.663 -0.2744 0.4089 0.2786 7332TIP3 H178570 0.134 4.466 10.634 0.3280 0.6916 0.0022 7332TIP3 H278571 0.074 4.596 10.583 -0.8160 0.3518 0.4604 7333TIP3 OH278572 9.359 9.710 9.712 0.0498 0.2588 0.5302 7333TIP3 H178573 9.293 9.779 9.714 -0.2864 0.0695 -1.6622 7333TIP3 H278574 9.310 9.629 9.726 0.0800 0.2561 0.6248 7334TIP3 OH278575 1.779 9.135 4.638 -0.0435 0.0369 0.3022 7334TIP3 H178576 1.808 9.046 4.655 3.2900 0.9887 0.2465 7334TIP3 H278577 1.837 9.190 4.691 -1.0783 2.2535 -0.7221 7335TIP3 OH278578 8.460 4.391 10.368 0.5938 0.4824 -0.2976 7335TIP3 H178579 8.403 4.320 10.338 0.5907 -0.0036 0.8085 7335TIP3 H278580 8.545 4.372 10.329 0.0081 1.2915 -2.0784 7336TIP3 OH278581 2.408 9.612 1.054 -0.4109 0.7444 -0.0391 7336TIP3 H178582 2.375 9.589 1.141 -1.4880 -0.0156 -0.6344 7336TIP3 H278583 2.457 9.694 1.068 -0.1258 0.3604 1.3592 7337TIP3 OH278584 5.126 6.121 0.050 0.6421 0.4536 -0.7027 7337TIP3 H178585 5.079 6.180 0.109 -3.1425 -1.1191 -1.7841 7337TIP3 H278586 5.190 6.077 0.105 -1.1410 0.6874 1.7135 7338TIP3 OH278587 0.824 10.536 0.911 -0.0905 -0.0986 -0.1930 7338TIP3 H178588 0.856 10.461 0.862 0.1024 1.1719 -2.1368 7338TIP3 H278589 0.835 10.610 0.852 0.2069 1.5743 1.8236 7339TIP3 OH278590 2.731 9.300 4.633 -0.2654 0.4799 0.0794 7339TIP3 H178591 2.715 9.326 4.542 -2.4026 0.1302 0.2963 7339TIP3 H278592 2.661 9.342 4.682 1.0864 0.9776 1.6501 7340TIP3 OH278593 2.446 0.255 3.122 0.0273 0.0413 -0.4578 7340TIP3 H178594 2.367 0.214 3.155 -1.9677 1.7168 -2.8339 7340TIP3 H278595 2.468 0.321 3.188 -1.8173 0.9823 -0.7389 7341TIP3 OH278596 3.642 8.754 3.564 0.7217 -0.3072 -0.0187 7341TIP3 H178597 3.632 8.840 3.524 -0.7094 -0.4745 -0.0724 7341TIP3 H278598 3.653 8.773 3.658 0.5273 -0.0618 -0.0445 7342TIP3 OH278599 8.568 7.399 2.223 0.4852 -0.0544 0.4973 7342TIP3 H178600 8.569 7.475 2.281 2.3723 -0.0507 0.5371 7342TIP3 H278601 8.522 7.429 2.144 -0.4198 0.5270 1.2232 7343TIP3 OH278602 4.534 0.174 11.732 -0.7251 -0.2324 -0.2441 7343TIP3 H178603 4.541 0.264 11.700 -0.0174 0.1592 0.9560 7343TIP3 H278604 4.601 0.126 11.684 0.9159 0.5318 1.1809 7344TIP3 OH278605 9.537 5.345 4.289 0.7448 -0.1098 -0.1346 7344TIP3 H178606 9.609 5.404 4.268 0.1416 1.0977 1.0273 7344TIP3 H278607 9.523 5.357 4.383 -0.6236 -0.6887 -0.2407 7345TIP3 OH278608 0.640 8.636 2.824 -0.4315 -0.3138 -0.1097 7345TIP3 H178609 0.646 8.561 2.765 1.4194 0.0450 -0.4337 7345TIP3 H278610 0.712 8.693 2.798 1.4164 -0.7804 3.3423 7346TIP3 OH278611 3.759 9.369 9.442 -0.3281 1.0737 0.8011 7346TIP3 H178612 3.834 9.424 9.421 -0.4071 1.4133 1.3857 7346TIP3 H278613 3.688 9.404 9.387 0.2626 -0.1214 -0.7803 7347TIP3 OH278614 10.431 6.506 12.599 0.0992 0.1985 -0.1959 7347TIP3 H178615 10.410 6.518 12.691 0.6085 1.2593 -0.1931 7347TIP3 H278616 10.423 6.412 12.584 -1.1388 0.1496 0.6337 7348TIP3 OH278617 11.227 7.647 1.369 0.6113 -0.0845 0.2433 7348TIP3 H178618 11.181 7.582 1.422 -1.2368 1.4836 0.6496 7348TIP3 H278619 11.306 7.601 1.338 0.0160 -2.0925 1.5299 7349TIP3 OH278620 4.916 4.443 9.932 -0.1079 -0.0463 -0.2266 7349TIP3 H178621 4.872 4.402 10.007 0.9479 -0.0410 0.4217 7349TIP3 H278622 4.903 4.537 9.946 -0.3036 -0.0635 -0.2955 7350TIP3 OH278623 2.369 5.770 3.016 -0.1287 -0.3208 -0.0310 7350TIP3 H178624 2.438 5.749 3.080 0.0176 -0.2101 -0.1500 7350TIP3 H278625 2.417 5.793 2.937 -0.2543 1.1510 0.2854 7351TIP3 OH278626 5.348 3.814 8.268 -0.0851 -0.1521 -0.0901 7351TIP3 H178627 5.333 3.753 8.340 -1.6818 2.6677 2.1720 7351TIP3 H278628 5.284 3.790 8.202 0.2715 -1.7518 0.1209 7352TIP3 OH278629 8.151 1.144 3.539 0.4943 0.0582 -0.3688 7352TIP3 H178630 8.143 1.062 3.588 1.5194 0.0804 -0.1495 7352TIP3 H278631 8.099 1.130 3.460 -0.6727 -0.2050 0.4195 7353TIP3 OH278632 6.531 10.263 0.432 0.7975 -0.3480 0.1565 7353TIP3 H178633 6.625 10.254 0.448 0.8332 -1.1271 -0.4771 7353TIP3 H278634 6.504 10.178 0.398 -0.1549 -0.1506 0.3999 7354TIP3 OH278635 6.048 0.478 8.512 1.0799 -0.4064 -0.3339 7354TIP3 H178636 6.059 0.385 8.495 2.3354 0.0634 -2.4530 7354TIP3 H278637 6.084 0.521 8.435 1.0055 1.8689 0.8118 7355TIP3 OH278638 10.638 8.781 4.683 -0.3917 0.1919 -0.2918 7355TIP3 H178639 10.544 8.781 4.662 -0.6688 -0.0537 0.8649 7355TIP3 H278640 10.642 8.805 4.776 0.6536 -0.4111 -0.1620 7356TIP3 OH278641 11.499 4.757 12.101 -0.1370 -0.2584 0.1388 7356TIP3 H178642 11.553 4.679 12.090 -0.0609 -0.4869 1.8345 7356TIP3 H278643 11.562 4.828 12.115 -0.2323 -0.1115 -0.1641 7357TIP3 OH278644 2.159 4.360 9.223 -0.1524 -1.0023 -1.2804 7357TIP3 H178645 2.073 4.322 9.202 -0.2762 -1.4787 0.0269 7357TIP3 H278646 2.200 4.295 9.280 0.0780 0.3225 0.1049 7358TIP3 OH278647 0.779 7.518 3.900 0.0564 0.0742 0.5495 7358TIP3 H178648 0.810 7.513 3.990 -0.3649 0.3456 0.7131 7358TIP3 H278649 0.858 7.528 3.847 0.6386 -3.2515 0.5848 7359TIP3 OH278650 9.949 5.063 4.025 -0.6177 0.0812 -0.8414 7359TIP3 H178651 10.022 5.062 4.087 0.9295 -0.1236 -2.5871 7359TIP3 H278652 9.956 4.979 3.979 -0.9628 0.7391 -2.1269 7360TIP3 OH278653 3.908 1.359 3.943 -0.0399 0.4104 -0.1748 7360TIP3 H178654 3.897 1.395 3.855 -1.1456 -1.8848 -1.0666 7360TIP3 H278655 3.819 1.358 3.980 0.6728 3.3734 1.9129 7361TIP3 OH278656 3.177 7.170 1.283 0.2563 -0.2317 0.6574 7361TIP3 H178657 3.201 7.202 1.196 0.9946 1.1555 1.3361 7361TIP3 H278658 3.219 7.232 1.344 -0.2215 -1.1780 2.0004 7362TIP3 OH278659 7.158 8.354 3.939 0.8441 -0.2062 -0.0753 7362TIP3 H178660 7.169 8.300 4.017 -0.0807 -2.6621 -1.5162 7362TIP3 H278661 7.217 8.315 3.874 0.7442 1.0370 -0.9520 7363TIP3 OH278662 10.288 9.739 2.590 -0.1121 -0.5706 0.0629 7363TIP3 H178663 10.324 9.819 2.551 1.4371 -1.4914 -0.4863 7363TIP3 H278664 10.269 9.682 2.515 0.9829 -1.5832 0.5269 7364TIP3 OH278665 11.866 3.563 4.680 -0.2902 -0.0943 -0.3058 7364TIP3 H178666 11.853 3.598 4.768 0.1621 0.4381 -0.4417 7364TIP3 H278667 11.835 3.633 4.622 1.0340 0.2914 -0.5916 7365TIP3 OH278668 0.468 1.227 10.517 0.7966 0.4193 -0.5848 7365TIP3 H178669 0.374 1.236 10.532 0.6210 -0.0236 -1.3551 7365TIP3 H278670 0.503 1.314 10.535 -0.1841 1.4211 -3.0666 7366TIP3 OH278671 3.574 4.042 10.670 0.4604 0.2368 -0.5198 7366TIP3 H178672 3.538 4.080 10.750 2.2114 1.1644 -0.1252 7366TIP3 H278673 3.511 3.975 10.645 -0.4545 0.3696 1.2757 7367TIP3 OH278674 11.831 2.648 1.704 -0.3013 -0.0380 0.3195 7367TIP3 H178675 11.760 2.711 1.722 -0.7688 -0.7241 0.9277 7367TIP3 H278676 11.807 2.570 1.755 0.5578 -0.5120 0.0087 7368TIP3 OH278677 5.617 2.444 8.525 0.5222 -0.9451 -0.4091 7368TIP3 H178678 5.605 2.455 8.430 0.0610 -0.1973 -0.2734 7368TIP3 H278679 5.712 2.443 8.536 0.5822 -1.3054 -0.9083 7369TIP3 OH278680 0.048 8.139 1.498 0.3044 0.4352 -0.3804 7369TIP3 H178681 0.061 8.127 1.593 0.4832 -0.5142 -0.5152 7369TIP3 H278682 0.043 8.050 1.463 -1.1793 0.7749 -1.0870 7370TIP3 OH278683 6.738 4.136 4.010 0.1970 0.3405 0.1329 7370TIP3 H178684 6.665 4.106 4.064 2.1465 -2.2801 1.5687 7370TIP3 H278685 6.735 4.231 4.015 -0.0797 0.3192 4.6116 7371TIP3 OH278686 10.183 6.948 10.615 0.2565 0.0579 -0.2253 7371TIP3 H178687 10.134 6.973 10.537 -1.1190 -3.1861 -0.5691 7371TIP3 H278688 10.252 6.891 10.582 1.3289 0.7633 0.7401 7372TIP3 OH278689 4.315 1.590 9.076 0.3248 0.2604 0.2225 7372TIP3 H178690 4.407 1.581 9.102 0.8079 -1.4290 -1.8136 7372TIP3 H278691 4.319 1.609 8.982 -1.4078 -0.2570 0.0211 7373TIP3 OH278692 10.897 11.303 12.572 0.1461 -0.7297 -0.7887 7373TIP3 H178693 10.820 11.310 12.628 0.2636 1.0751 -0.8079 7373TIP3 H278694 10.971 11.297 12.633 0.3152 1.6745 -0.6459 7374TIP3 OH278695 3.882 3.102 1.636 -0.6840 -0.3325 0.1690 7374TIP3 H178696 3.910 3.040 1.568 0.1647 -0.4280 0.6003 7374TIP3 H278697 3.805 3.061 1.675 0.1468 -1.3643 0.7734 7375TIP3 OH278698 0.798 3.478 1.335 0.4837 -0.2583 -0.6672 7375TIP3 H178699 0.864 3.409 1.340 -0.8516 -1.6878 -1.9377 7375TIP3 H278700 0.765 3.474 1.246 -1.1987 0.5476 -0.1212 7376TIP3 OH278701 11.796 5.321 10.473 -0.1167 0.3947 -0.0758 7376TIP3 H178702 11.779 5.362 10.388 -1.5212 -1.2438 -0.6419 7376TIP3 H278703 11.741 5.370 10.535 -0.4311 0.4836 -0.4214 7377TIP3 OH278704 10.505 0.086 11.463 -0.5418 0.4761 -0.1049 7377TIP3 H178705 10.423 0.086 11.415 -0.4259 -0.5794 -0.3374 7377TIP3 H278706 10.483 0.124 11.548 -1.3098 0.0553 -0.1045 7378TIP3 OH278707 8.446 10.628 3.559 -0.0246 0.5430 -0.0473 7378TIP3 H178708 8.490 10.712 3.573 0.8145 0.1561 -0.3077 7378TIP3 H278709 8.353 10.651 3.553 0.2491 1.5408 -0.8084 7379TIP3 OH278710 0.315 1.853 8.499 -0.2640 -0.5350 -0.3770 7379TIP3 H178711 0.364 1.936 8.497 0.7803 -1.1070 0.5612 7379TIP3 H278712 0.263 1.855 8.418 0.1435 0.7869 -0.6455 7380TIP3 OH278713 5.867 11.757 3.015 -0.4071 -0.2086 0.3917 7380TIP3 H178714 5.843 11.830 2.957 -1.9478 0.9347 2.3361 7380TIP3 H278715 5.793 11.748 3.075 0.0257 -3.0015 0.6434 7381TIP3 OH278716 1.183 2.959 0.400 -0.3121 -0.7462 0.8268 7381TIP3 H178717 1.187 2.916 0.315 -2.0928 -0.7105 0.6884 7381TIP3 H278718 1.144 3.045 0.383 -1.0022 -0.8645 1.6917 7382TIP3 OH278719 1.314 10.349 10.514 0.3789 -0.1359 0.0916 7382TIP3 H178720 1.280 10.437 10.527 -0.2897 -0.4218 0.3172 7382TIP3 H278721 1.304 10.333 10.420 -2.2455 -1.0397 0.4316 7383TIP3 OH278722 6.347 9.620 8.939 0.5564 -0.1221 0.5220 7383TIP3 H178723 6.317 9.684 9.003 1.5911 0.4141 0.4849 7383TIP3 H278724 6.405 9.669 8.881 -0.6799 -0.4948 -1.1011 7384TIP3 OH278725 10.058 5.772 0.567 0.2767 0.3643 0.2765 7384TIP3 H178726 9.977 5.799 0.525 0.8768 -0.4357 -1.4923 7384TIP3 H278727 10.118 5.845 0.555 0.6137 -0.0750 -0.7708 7385TIP3 OH278728 0.405 0.592 0.106 -0.5198 0.1815 -0.3002 7385TIP3 H178729 0.420 0.652 0.179 0.7133 -2.0411 1.4062 7385TIP3 H278730 0.312 0.602 0.085 -1.1578 0.2000 2.2396 7386TIP3 OH278731 10.690 1.531 12.347 0.1369 -0.1794 -0.6149 7386TIP3 H178732 10.696 1.624 12.327 -0.1186 -0.4975 -2.2820 7386TIP3 H278733 10.602 1.506 12.319 -0.3675 -0.6395 1.2239 7387TIP3 OH278734 2.432 1.171 12.691 0.4679 -0.0579 -0.1035 7387TIP3 H178735 2.451 1.258 12.728 -0.9320 -0.1381 0.8798 7387TIP3 H278736 2.359 1.186 12.631 -0.0262 -0.5903 0.3485 7388TIP3 OH278737 11.770 1.794 11.911 0.0965 0.4257 0.1556 7388TIP3 H178738 11.841 1.777 11.849 1.2888 1.3547 1.2134 7388TIP3 H278739 11.725 1.710 11.919 0.4215 0.0811 -1.3223 7389TIP3 OH278740 7.595 6.046 0.383 -0.1307 0.0271 -0.1876 7389TIP3 H178741 7.525 6.042 0.448 -0.7137 0.8547 -0.7375 7389TIP3 H278742 7.549 6.042 0.299 0.5622 -0.3771 -0.5627 7390TIP3 OH278743 2.612 8.662 11.570 0.2065 -0.9100 -0.3818 7390TIP3 H178744 2.674 8.609 11.620 -0.2870 -0.9148 0.2287 7390TIP3 H278745 2.560 8.599 11.521 1.1845 -0.8797 -1.5257 7391TIP3 OH278746 4.098 11.365 2.507 0.4654 -0.5730 0.1899 7391TIP3 H178747 4.188 11.367 2.540 0.0761 -0.9838 1.3174 7391TIP3 H278748 4.071 11.273 2.517 0.4183 -0.7929 -1.5792 7392TIP3 OH278749 6.728 10.807 2.419 -0.3476 0.2839 -0.4312 7392TIP3 H178750 6.786 10.740 2.454 -0.1916 -0.4527 -2.0159 7392TIP3 H278751 6.643 10.789 2.459 0.1909 0.5645 0.8897 7393TIP3 OH278752 0.229 0.674 12.463 0.0749 0.1259 0.1057 7393TIP3 H178753 0.150 0.640 12.506 0.1452 0.0732 0.1917 7393TIP3 H278754 0.259 0.602 12.408 -1.1035 0.8116 -1.5213 7394TIP3 OH278755 6.995 10.538 11.400 0.3119 0.3100 -0.1113 7394TIP3 H178756 7.004 10.567 11.309 -2.2324 -1.1971 -0.9403 7394TIP3 H278757 6.999 10.443 11.395 0.4341 0.2171 1.4181 7395TIP3 OH278758 6.002 2.922 4.345 0.8245 0.2165 -0.2853 7395TIP3 H178759 5.951 2.899 4.267 2.4191 -3.0655 -0.5396 7395TIP3 H278760 5.941 2.910 4.418 0.7836 -2.6377 -0.6607 7396TIP3 OH278761 4.036 0.054 9.617 -0.1501 0.6215 0.2751 7396TIP3 H178762 3.945 0.082 9.613 -0.6615 -0.7064 1.6049 7396TIP3 H278763 4.047 0.021 9.706 1.4232 0.0682 -0.0892 7397TIP3 OH278764 3.270 11.211 8.044 -0.5913 0.7981 0.2013 7397TIP3 H178765 3.315 11.159 7.978 -2.1177 -0.7893 0.3198 7397TIP3 H278766 3.262 11.152 8.119 -3.3194 0.7353 -0.0214 7398TIP3 OH278767 5.112 1.222 4.527 -0.0828 -0.3522 0.0790 7398TIP3 H178768 5.155 1.175 4.598 1.9769 1.1397 -0.0823 7398TIP3 H278769 5.019 1.216 4.547 0.4209 1.4941 3.9939 7399TIP3 OH278770 9.381 5.857 0.219 0.0328 0.3393 0.2107 7399TIP3 H178771 9.327 5.843 0.141 -2.0722 -0.4926 1.7362 7399TIP3 H278772 9.344 5.934 0.261 -0.4697 -0.6176 1.6282 7400TIP3 OH278773 7.534 3.963 3.151 0.3255 -0.1912 -0.6016 7400TIP3 H178774 7.473 4.012 3.206 1.2037 -0.6003 0.8095 7400TIP3 H278775 7.480 3.895 3.110 -0.6230 1.0346 -1.4529 7401TIP3 OH278776 6.222 3.874 2.959 0.7324 -0.3557 0.5152 7401TIP3 H178777 6.203 3.865 3.052 1.2440 -0.6589 0.5968 7401TIP3 H278778 6.181 3.798 2.918 1.9456 -1.1630 0.7273 7402TIP3 OH278779 6.081 0.449 1.131 -0.5278 0.3390 0.3124 7402TIP3 H178780 6.067 0.366 1.085 1.6235 0.6491 -1.0465 7402TIP3 H278781 6.056 0.431 1.222 -0.5929 -1.6455 -0.0529 7403TIP3 OH278782 7.886 8.687 2.715 -0.4579 0.1582 -0.0580 7403TIP3 H178783 7.866 8.780 2.703 -0.7380 -0.1909 -2.9121 7403TIP3 H278784 7.801 8.646 2.730 -0.4313 0.2321 0.3107 7404TIP3 OH278785 0.931 4.361 0.221 -0.6085 0.7027 0.4742 7404TIP3 H178786 0.999 4.296 0.233 -1.0109 0.2856 0.5140 7404TIP3 H278787 0.888 4.337 0.139 -2.4222 -0.6406 1.7255 7405TIP3 OH278788 10.519 0.432 9.413 0.4057 0.4581 -0.0895 7405TIP3 H178789 10.535 0.524 9.436 -0.9886 0.7223 -0.0803 7405TIP3 H278790 10.556 0.423 9.325 -0.2769 1.3134 -0.4904 7406TIP3 OH278791 9.963 1.848 10.072 -0.1810 -0.4074 0.3205 7406TIP3 H178792 10.001 1.817 10.155 -0.8120 -2.4182 -0.0824 7406TIP3 H278793 9.871 1.826 10.078 -0.1604 -0.9594 -1.0714 7407TIP3 OH278794 2.523 6.342 9.705 -0.1075 -0.3761 1.0268 7407TIP3 H178795 2.607 6.304 9.680 1.1693 1.6428 1.9506 7407TIP3 H278796 2.469 6.267 9.732 1.2146 -1.7569 -0.0465 7408TIP3 OH278797 9.256 6.097 10.416 0.0509 -0.1394 0.0120 7408TIP3 H178798 9.323 6.081 10.350 0.9118 1.6655 0.3823 7408TIP3 H278799 9.239 6.011 10.454 1.3560 -0.8097 -0.8498 7409TIP3 OH278800 1.678 1.278 0.259 -0.5998 -0.4550 0.4216 7409TIP3 H178801 1.611 1.316 0.316 0.6790 -0.3594 1.9485 7409TIP3 H278802 1.744 1.347 0.252 -0.9534 -0.2717 -1.6638 7410TIP3 OH278803 9.311 10.947 12.868 -0.6365 -0.1119 -0.1095 7410TIP3 H178804 9.370 11.001 12.921 -2.0424 0.6756 0.6961 7410TIP3 H278805 9.341 10.857 12.884 1.1896 0.3262 -0.8059 7411TIP3 OH278806 5.833 5.827 2.376 -0.5766 -0.3875 -0.0654 7411TIP3 H178807 5.916 5.788 2.350 0.6497 0.6667 1.9462 7411TIP3 H278808 5.787 5.843 2.294 1.2255 -0.9542 -1.2569 7412TIP3 OH278809 1.928 8.554 1.240 -0.1194 0.2178 0.3861 7412TIP3 H178810 1.930 8.515 1.152 -0.7963 1.1351 -0.0559 7412TIP3 H278811 1.930 8.648 1.224 -0.4355 0.3940 1.3532 7413TIP3 OH278812 0.867 4.166 11.910 -0.0226 -0.4145 0.2884 7413TIP3 H178813 0.778 4.202 11.904 0.0995 0.2167 1.8284 7413TIP3 H278814 0.864 4.110 11.988 0.7084 -1.0775 -0.1500 7414TIP3 OH278815 5.846 5.377 4.286 -0.0158 0.1513 -0.3846 7414TIP3 H178816 5.798 5.304 4.324 1.1953 -0.8372 -0.6523 7414TIP3 H278817 5.848 5.444 4.354 -1.1929 -0.0330 -0.1565 7415TIP3 OH278818 0.145 4.017 8.452 0.4534 -0.0486 0.6151 7415TIP3 H178819 0.193 4.033 8.371 1.5213 -1.2286 0.9908 7415TIP3 H278820 0.091 4.096 8.463 0.5283 0.2785 -1.0466 7416TIP3 OH278821 1.309 4.975 10.879 0.0204 0.3576 -0.5093 7416TIP3 H178822 1.389 4.939 10.918 -1.1692 -3.5107 -1.2368 7416TIP3 H278823 1.341 5.043 10.819 2.4854 0.7955 1.1246 7417TIP3 OH278824 6.521 1.308 9.515 -0.0855 0.6721 0.0584 7417TIP3 H178825 6.534 1.363 9.438 -0.6630 -0.2391 -0.7074 7417TIP3 H278826 6.555 1.360 9.588 1.3382 1.1852 -0.9272 7418TIP3 OH278827 2.735 5.701 0.795 0.1780 0.1685 0.0219 7418TIP3 H178828 2.773 5.618 0.824 -0.5604 -0.1874 -0.0019 7418TIP3 H278829 2.701 5.682 0.707 -0.3408 0.3803 0.1727 7419TIP3 OH278830 7.432 10.349 1.297 0.2372 -0.1662 -0.4506 7419TIP3 H178831 7.440 10.254 1.291 1.4173 -0.3502 2.4885 7419TIP3 H278832 7.513 10.383 1.257 0.5972 -0.5104 -0.0282 7420TIP3 OH278833 6.311 1.077 12.522 -0.0345 0.8275 -0.4671 7420TIP3 H178834 6.322 1.156 12.469 -0.9518 0.6740 -0.9123 7420TIP3 H278835 6.281 1.109 12.607 -1.5778 0.9133 -1.0176 7421TIP3 OH278836 6.148 1.863 8.778 -0.3043 -0.3556 0.4580 7421TIP3 H178837 6.218 1.827 8.833 0.4777 1.6738 0.8928 7421TIP3 H278838 6.164 1.824 8.692 3.3089 2.1684 -0.2569 7422TIP3 OH278839 10.753 6.138 11.966 -0.4347 0.1900 -0.0327 7422TIP3 H178840 10.711 6.052 11.975 -0.5455 0.2429 -0.0431 7422TIP3 H278841 10.707 6.179 11.893 0.3798 -0.1969 -0.7868 7423TIP3 OH278842 4.802 10.594 11.551 -0.5906 -0.0297 0.1849 7423TIP3 H178843 4.719 10.562 11.585 -0.8682 1.2945 0.8084 7423TIP3 H278844 4.825 10.667 11.608 0.4504 0.3289 -0.6603 7424TIP3 OH278845 4.862 10.807 2.376 0.5859 -0.2103 -0.1434 7424TIP3 H178846 4.866 10.728 2.431 0.9189 0.7150 1.2290 7424TIP3 H278847 4.779 10.848 2.399 1.0676 0.5725 0.2528 7425TIP3 OH278848 8.039 8.806 12.047 0.1678 0.1560 0.0911 7425TIP3 H178849 8.012 8.728 12.095 -0.7253 -0.3840 -1.1990 7425TIP3 H278850 8.121 8.781 12.004 -1.2522 -0.9619 -2.1741 7426TIP3 OH278851 7.759 9.141 9.672 -0.0177 -0.2281 -0.1840 7426TIP3 H178852 7.696 9.177 9.734 0.2077 1.2006 -0.7518 7426TIP3 H278853 7.836 9.121 9.725 -0.3635 -0.4533 0.2390 7427TIP3 OH278854 8.166 9.291 1.847 -0.2073 -0.5206 -0.4819 7427TIP3 H178855 8.142 9.380 1.821 2.4626 0.4269 -0.0141 7427TIP3 H278856 8.235 9.266 1.786 1.4666 -0.8655 1.4333 7428TIP3 OH278857 11.337 -0.009 10.663 0.0815 -0.0632 -0.0158 7428TIP3 H178858 11.382 0.061 10.710 0.1358 1.2198 -1.8723 7428TIP3 H278859 11.245 0.017 10.664 -0.2504 -1.2107 1.3085 7429TIP3 OH278860 7.232 2.838 2.508 -0.0934 0.0790 0.6344 7429TIP3 H178861 7.203 2.747 2.511 -1.2432 0.4401 3.7335 7429TIP3 H278862 7.300 2.839 2.441 -1.3408 -2.6236 -0.8249 7430TIP3 OH278863 6.289 7.361 0.175 -0.6436 -0.8017 0.5592 7430TIP3 H178864 6.369 7.323 0.210 0.0019 -0.8756 -0.9353 7430TIP3 H278865 6.264 7.427 0.239 1.6177 0.4886 0.1912 7431TIP3 OH278866 6.436 4.070 1.695 -0.2865 -0.5034 -0.0065 7431TIP3 H178867 6.498 4.120 1.748 1.2290 0.0977 -2.2086 7431TIP3 H278868 6.416 3.993 1.748 0.7751 0.2731 1.6081 7432TIP3 OH278869 1.876 7.438 2.165 -0.4395 0.2217 -0.3301 7432TIP3 H178870 1.885 7.523 2.123 1.7583 0.8414 1.2023 7432TIP3 H278871 1.782 7.423 2.170 -0.9272 2.9321 0.0447 7433TIP3 OH278872 5.075 4.798 1.911 -0.2427 -0.3318 0.4275 7433TIP3 H178873 5.129 4.865 1.952 -0.1473 -0.5010 0.5770 7433TIP3 H278874 5.017 4.847 1.853 -0.9028 -0.0127 1.3300 7434TIP3 OH278875 5.534 1.040 12.874 0.1150 0.1770 -0.7697 7434TIP3 H178876 5.456 0.999 12.911 1.5751 0.4624 3.0563 7434TIP3 H278877 5.607 0.987 12.904 1.6297 1.9146 -1.1560 7435TIP3 OH278878 5.533 11.806 4.747 -0.2623 0.2866 0.0613 7435TIP3 H178879 5.480 11.758 4.683 -1.3024 1.0714 0.3035 7435TIP3 H278880 5.469 11.852 4.801 0.6356 0.3048 1.1389 7436TIP3 OH278881 0.801 6.371 11.526 -0.4541 0.3737 0.4817 7436TIP3 H178882 0.774 6.312 11.455 -2.2758 2.5930 -0.7728 7436TIP3 H278883 0.821 6.454 11.482 2.9348 0.5794 2.0680 7437TIP3 OH278884 10.439 3.865 10.211 1.0606 0.7206 -0.8641 7437TIP3 H178885 10.458 3.952 10.177 0.3276 1.7430 1.1799 7437TIP3 H278886 10.355 3.841 10.172 0.9747 1.1933 -0.9745 7438TIP3 OH278887 0.484 1.216 12.909 -0.6038 0.4390 0.3730 7438TIP3 H178888 0.509 1.184 12.995 -2.4239 0.8924 1.1255 7438TIP3 H278889 0.436 1.143 12.869 -0.5841 0.5532 0.1376 7439TIP3 OH278890 6.885 3.025 2.089 0.6253 -0.1730 -0.0933 7439TIP3 H178891 6.883 3.028 1.993 1.6058 0.5532 -0.0991 7439TIP3 H278892 6.978 3.015 2.111 0.4638 0.2232 0.8016 7440TIP3 OH278893 8.303 6.268 1.751 0.1865 0.2554 -0.4813 7440TIP3 H178894 8.232 6.255 1.688 -0.9907 1.4525 0.5609 7440TIP3 H278895 8.292 6.198 1.815 -0.4574 0.8001 0.0185 7441TIP3 OH278896 11.538 6.336 11.854 0.7152 -0.1002 -0.1304 7441TIP3 H178897 11.514 6.428 11.846 0.7316 0.0778 1.5824 7441TIP3 H278898 11.465 6.295 11.900 0.0327 -1.2984 -2.1185 7442TIP3 OH278899 8.502 0.163 9.648 -0.7269 0.1535 -0.1785 7442TIP3 H178900 8.469 0.078 9.676 3.2320 -1.2617 0.7162 7442TIP3 H278901 8.521 0.152 9.555 -2.8993 1.1298 -0.8195 7443TIP3 OH278902 4.632 4.258 2.440 0.1248 0.2475 0.4828 7443TIP3 H178903 4.580 4.178 2.428 -0.7929 1.0924 -1.5057 7443TIP3 H278904 4.577 4.314 2.494 -0.6223 0.7364 -0.7564 7444TIP3 OH278905 6.389 2.034 0.016 0.3401 -0.2792 0.1542 7444TIP3 H178906 6.408 2.122 0.049 0.4679 -0.2096 -0.1003 7444TIP3 H278907 6.466 1.982 0.041 0.3483 -0.2723 0.1440 7445TIP3 OH278908 10.281 5.510 12.207 -0.2471 0.2079 0.7152 7445TIP3 H178909 10.246 5.426 12.178 0.4277 0.5223 -1.0989 7445TIP3 H278910 10.376 5.498 12.207 0.0423 1.7040 -2.1969 7446TIP3 OH278911 6.495 3.830 4.179 0.0759 0.2345 -0.3726 7446TIP3 H178912 6.570 3.846 4.236 0.0492 0.3230 -0.3633 7446TIP3 H278913 6.534 3.790 4.100 0.2794 1.3719 -0.8710 7447TIP3 OH278914 0.040 9.152 2.173 -0.1096 0.0462 0.0836 7447TIP3 H178915 0.124 9.115 2.199 0.1374 -0.1411 -0.9564 7447TIP3 H278916 -0.023 9.114 2.235 0.2428 -1.5809 -0.5103 7448TIP3 OH278917 3.708 8.903 1.642 0.2053 -0.0492 0.0697 7448TIP3 H178918 3.657 8.983 1.658 -2.4506 -1.7372 0.7316 7448TIP3 H278919 3.725 8.868 1.729 0.5437 -0.6769 -0.2449 7449TIP3 OH278920 0.814 4.435 10.876 0.0324 -0.0996 0.0048 7449TIP3 H178921 0.756 4.447 10.801 0.9428 0.2027 -0.6632 7449TIP3 H278922 0.841 4.343 10.872 -0.8883 -0.4203 0.6952 7450TIP3 OH278923 10.208 3.709 0.906 0.0676 0.0269 -0.0248 7450TIP3 H178924 10.217 3.717 0.811 -3.5219 -1.0202 -0.6031 7450TIP3 H278925 10.193 3.616 0.921 -0.6653 0.3473 1.4061 7451TIP3 OH278926 5.954 6.172 9.609 0.4241 -0.4464 -0.2057 7451TIP3 H178927 5.915 6.198 9.692 -0.5205 0.1210 -0.8084 7451TIP3 H278928 5.881 6.140 9.557 1.3156 -2.8557 -0.0831 7452TIP3 OH278929 7.049 0.335 4.391 -0.8673 -0.0792 0.1768 7452TIP3 H178930 7.032 0.363 4.481 0.2014 1.6829 -0.1181 7452TIP3 H278931 7.047 0.240 4.395 -0.1976 -0.0596 2.2146 7453TIP3 OH278932 5.948 1.209 0.430 -0.4338 -0.2960 -0.0659 7453TIP3 H178933 5.866 1.257 0.429 0.3170 1.0916 0.6950 7453TIP3 H278934 5.957 1.178 0.520 0.6442 1.0395 0.3252 7454TIP3 OH278935 10.921 5.048 1.285 -0.1248 0.0978 -0.0572 7454TIP3 H178936 10.982 4.977 1.307 0.2012 0.1800 -0.6705 7454TIP3 H278937 10.958 5.126 1.326 0.9585 0.4276 -1.5652 7455TIP3 OH278938 5.229 7.343 11.997 -0.5076 -0.1056 -0.0234 7455TIP3 H178939 5.323 7.331 12.012 0.0024 0.1851 -2.4878 7455TIP3 H278940 5.210 7.431 12.030 0.4869 0.4919 -0.9851 7456TIP3 OH278941 3.968 1.238 12.779 0.2670 0.2498 -0.6939 7456TIP3 H178942 4.000 1.183 12.851 0.1872 0.2668 -0.6449 7456TIP3 H278943 3.873 1.224 12.779 0.2847 0.1304 -0.8949 7457TIP3 OH278944 5.526 10.740 2.810 -0.0089 -0.4577 0.3090 7457TIP3 H178945 5.451 10.716 2.756 -0.0489 -1.8940 0.9515 7457TIP3 H278946 5.593 10.767 2.747 -1.0530 0.9196 -0.2731 7458TIP3 OH278947 10.182 4.823 1.035 0.7298 0.0549 -0.6456 7458TIP3 H178948 10.244 4.751 1.049 -0.6168 -1.4459 -1.9606 7458TIP3 H278949 10.204 4.858 0.949 -0.9004 -1.2757 -1.6679 7459TIP3 OH278950 6.674 3.226 1.724 -0.0774 0.0563 0.1219 7459TIP3 H178951 6.700 3.263 1.639 0.5810 1.0766 0.7529 7459TIP3 H278952 6.757 3.201 1.765 -0.5003 -2.2428 -0.3041 7460TIP3 OH278953 9.250 5.707 10.894 0.2656 -0.1583 -0.4811 7460TIP3 H178954 9.324 5.765 10.873 0.2893 -0.5891 -1.6563 7460TIP3 H278955 9.253 5.639 10.826 -1.3945 -0.0168 -0.7350 7461TIP3 OH278956 4.973 4.590 12.247 0.1325 0.0309 0.1331 7461TIP3 H178957 4.954 4.584 12.340 1.5627 0.6729 0.4913 7461TIP3 H278958 4.981 4.683 12.229 -1.9641 0.0338 -1.0583 7462TIP3 OH278959 5.057 1.647 3.847 0.3188 -0.0389 0.4462 7462TIP3 H178960 5.084 1.651 3.939 1.1639 -0.8643 0.2556 7462TIP3 H278961 5.134 1.612 3.802 -0.0012 0.6029 -0.6160 7463TIP3 OH278962 3.458 11.019 3.072 -0.4026 -0.1027 -0.1212 7463TIP3 H178963 3.391 11.014 3.003 0.8352 2.0210 -1.5902 7463TIP3 H278964 3.416 11.069 3.142 -0.8899 -0.1842 -0.3468 7464TIP3 OH278965 1.844 10.969 3.702 0.5199 -0.3128 0.0313 7464TIP3 H178966 1.782 10.941 3.634 -0.6065 -2.7718 1.9235 7464TIP3 H278967 1.907 11.024 3.655 -2.0318 0.8761 -2.3541 7465TIP3 OH278968 6.834 7.143 3.331 0.2897 -0.3202 -0.6298 7465TIP3 H178969 6.784 7.181 3.258 -0.0693 0.4204 -0.0032 7465TIP3 H278970 6.910 7.201 3.340 0.4730 -0.5671 -0.5862 7466TIP3 OH278971 8.647 7.243 0.515 0.4186 0.0313 0.0204 7466TIP3 H178972 8.650 7.149 0.499 -0.4424 -0.1126 0.6225 7466TIP3 H278973 8.738 7.272 0.504 0.3207 -0.4209 -2.5933 7467TIP3 OH278974 11.785 11.800 9.566 -0.0190 0.2170 0.0752 7467TIP3 H178975 11.860 11.860 9.573 0.3951 -0.4185 1.7878 7467TIP3 H278976 11.819 11.717 9.600 -1.2678 -0.3072 0.0637 7468TIP3 OH278977 3.264 8.814 11.387 -0.4010 0.1688 0.8220 7468TIP3 H178978 3.229 8.883 11.331 -1.8590 -0.4142 0.9694 7468TIP3 H278979 3.190 8.755 11.401 -0.4963 0.8861 4.3093 7469TIP3 OH278980 3.201 2.856 9.384 -0.2189 0.4023 -0.6696 7469TIP3 H178981 3.167 2.905 9.459 -1.2780 -0.3033 -0.6535 7469TIP3 H278982 3.154 2.772 9.388 1.0690 -0.3669 -1.0558 7470TIP3 OH278983 0.123 8.753 2.394 -0.2141 0.0014 -0.7945 7470TIP3 H178984 0.116 8.664 2.360 -1.5024 -0.1846 -0.1103 7470TIP3 H278985 0.151 8.806 2.319 -2.8840 -0.3927 -2.1648 7471TIP3 OH278986 5.344 5.445 3.135 -0.3315 0.0206 0.1602 7471TIP3 H178987 5.342 5.373 3.071 0.8132 0.0587 0.0523 7471TIP3 H278988 5.409 5.416 3.200 -0.6036 0.5172 0.6521 7472TIP3 OH278989 9.289 3.771 3.619 0.3544 -0.6697 0.0218 7472TIP3 H178990 9.249 3.828 3.684 -0.7526 -1.0450 -0.3188 7472TIP3 H278991 9.220 3.755 3.555 1.6821 0.5393 -1.8481 7473TIP3 OH278992 1.042 10.209 10.124 -0.2871 0.5654 -0.1736 7473TIP3 H178993 1.113 10.182 10.182 -1.2585 0.2528 0.9039 7473TIP3 H278994 1.014 10.129 10.080 -0.6322 0.5083 0.1501 7474TIP3 OH278995 1.587 3.233 1.565 0.0189 -0.2127 -0.0132 7474TIP3 H178996 1.539 3.156 1.536 0.0835 0.2195 -1.3262 7474TIP3 H278997 1.590 3.225 1.661 0.3207 -1.9841 -0.1510 7475TIP3 OH278998 4.928 10.380 1.295 -0.0553 0.0029 0.1375 7475TIP3 H178999 4.864 10.451 1.285 -0.7254 -0.8123 -2.2184 7475TIP3 H279000 4.875 10.300 1.288 1.0277 -0.6965 -0.3074 7476TIP3 OH279001 3.308 10.984 12.483 -0.2694 0.0792 -0.4386 7476TIP3 H179002 3.312 11.078 12.467 -1.8922 0.1954 -0.3389 7476TIP3 H279003 3.393 10.950 12.454 -0.2517 1.3435 -1.9521 7477TIP3 OH279004 6.980 10.843 1.635 -0.1134 -0.6174 -0.2180 7477TIP3 H179005 7.036 10.909 1.675 -0.1970 -0.8228 0.2501 7477TIP3 H279006 7.036 10.797 1.573 -0.2272 0.3313 -1.0504 7478TIP3 OH279007 4.117 6.600 1.822 0.3802 0.2476 -0.0475 7478TIP3 H179008 4.167 6.589 1.903 0.4914 1.3637 0.0501 7478TIP3 H279009 4.030 6.563 1.842 0.1936 1.1108 0.8085 7479TIP3 OH279010 6.758 1.220 10.669 -0.5580 -0.7454 -0.6247 7479TIP3 H179011 6.789 1.149 10.613 -1.0395 -0.8932 -0.7101 7479TIP3 H279012 6.664 1.206 10.675 -0.6725 -0.0591 -0.7176 7480TIP3 OH279013 2.906 7.133 0.217 0.1026 0.3119 -0.1363 7480TIP3 H179014 2.816 7.108 0.235 0.3414 0.0731 0.7549 7480TIP3 H279015 2.942 7.158 0.302 0.9311 0.2192 -0.4462 7481TIP3 OH279016 7.603 8.226 12.575 0.2869 -0.0147 -0.1870 7481TIP3 H179017 7.633 8.166 12.643 0.5445 -0.2390 -0.4940 7481TIP3 H279018 7.508 8.214 12.573 0.2508 0.1726 0.2988 7482TIP3 OH279019 1.681 0.487 9.139 -0.0826 -0.3581 -0.1085 7482TIP3 H179020 1.602 0.525 9.177 -0.6892 -1.4883 -0.2011 7482TIP3 H279021 1.703 0.546 9.066 0.4435 1.1827 1.2274 7483TIP3 OH279022 5.511 7.325 4.174 -0.0141 -0.0832 0.1886 7483TIP3 H179023 5.598 7.363 4.164 0.4681 -0.7750 1.5147 7483TIP3 H279024 5.527 7.238 4.210 -1.2287 -0.5206 -0.2816 7484TIP3 OH279025 6.002 2.112 11.580 0.2785 -0.1289 -0.0134 7484TIP3 H179026 5.937 2.125 11.511 2.1561 3.5514 -1.4023 7484TIP3 H279027 6.060 2.044 11.544 -1.2998 -1.6417 0.1480 7485TIP3 OH279028 2.097 9.661 12.601 -0.0126 0.2910 -0.0817 7485TIP3 H179029 2.111 9.586 12.659 2.1081 1.2571 0.7437 7485TIP3 H279030 2.042 9.721 12.651 -1.4188 -0.5049 -0.6094 7486TIP3 OH279031 9.803 8.730 9.943 -0.1519 0.1592 0.5537 7486TIP3 H179032 9.757 8.664 9.891 0.9761 -1.0776 1.0768 7486TIP3 H279033 9.739 8.757 10.009 -1.3939 1.2990 -1.0246 7487TIP3 OH279034 2.560 9.669 12.461 0.2171 0.1422 0.1497 7487TIP3 H179035 2.642 9.715 12.438 1.5867 -1.3326 1.7889 7487TIP3 H279036 2.491 9.725 12.425 1.9409 1.1088 -1.9124 7488TIP3 OH279037 11.045 9.758 1.098 0.3181 -0.0314 0.2394 7488TIP3 H179038 10.970 9.708 1.067 -0.5429 0.7443 0.9967 7488TIP3 H279039 11.019 9.850 1.088 0.7736 0.2401 1.3846 7489TIP3 OH279040 3.385 6.283 11.540 0.2948 0.3673 0.3952 7489TIP3 H179041 3.396 6.354 11.603 1.8813 0.3562 0.1887 7489TIP3 H279042 3.358 6.325 11.459 0.0614 0.5995 0.5956 7490TIP3 OH279043 4.305 11.092 11.589 -0.2798 -0.0067 0.4717 7490TIP3 H179044 4.210 11.102 11.576 -0.1814 1.0708 0.4386 7490TIP3 H279045 4.316 11.092 11.684 -0.4547 -1.8965 0.5262 7491TIP3 OH279046 9.037 5.280 1.941 0.6335 0.1922 0.0313 7491TIP3 H179047 9.007 5.282 1.850 0.4346 -0.7838 0.0582 7491TIP3 H279048 9.053 5.187 1.958 1.3348 0.4449 0.7810 7492TIP3 OH279049 8.832 6.868 3.648 0.0142 -0.1723 0.1026 7492TIP3 H179050 8.845 6.776 3.623 0.0874 -0.6619 1.8278 7492TIP3 H279051 8.738 6.876 3.661 -0.0649 0.1728 -0.6700 7493TIP3 OH279052 3.768 6.131 4.643 -0.1295 0.2931 0.7329 7493TIP3 H179053 3.676 6.130 4.617 -0.0312 -0.3738 0.3942 7493TIP3 H279054 3.794 6.223 4.639 0.6422 0.0936 -4.2160 7494TIP3 OH279055 7.221 10.141 9.290 -0.4326 -0.4999 0.5740 7494TIP3 H179056 7.274 10.061 9.289 -0.3278 -0.4361 -0.3292 7494TIP3 H279057 7.280 10.209 9.322 -0.2568 -0.6156 0.4964 7495TIP3 OH279058 5.723 9.398 2.470 0.1624 0.0530 0.0494 7495TIP3 H179059 5.704 9.479 2.519 0.1483 -0.3262 0.6769 7495TIP3 H279060 5.685 9.329 2.523 -3.3234 -0.0956 -2.3076 7496TIP3 OH279061 0.965 9.986 8.995 -0.5269 -0.2650 0.1998 7496TIP3 H179062 1.060 9.970 8.999 -0.3709 0.6979 0.6137 7496TIP3 H279063 0.927 9.927 9.059 -0.2509 -0.9497 -0.2567 7497TIP3 OH279064 3.918 6.254 2.093 0.1368 -0.2085 0.1937 7497TIP3 H179065 3.966 6.262 2.010 0.2586 -2.7710 -0.0599 7497TIP3 H279066 3.830 6.284 2.073 0.9979 2.5000 0.0965 7498TIP3 OH279067 0.291 3.702 8.268 -0.2620 0.0297 -0.3143 7498TIP3 H179068 0.262 3.705 8.360 0.9505 -2.9271 0.3100 7498TIP3 H279069 0.213 3.721 8.217 -1.0748 1.2870 1.3114 7499TIP3 OH279070 9.408 2.254 12.155 -0.1371 -0.4069 -0.7645 7499TIP3 H179071 9.363 2.173 12.181 1.1491 -1.0504 -0.4603 7499TIP3 H279072 9.497 2.226 12.134 0.8812 1.1682 1.1354 7500TIP3 OH279073 2.282 11.259 3.883 -0.7662 0.0489 -0.6817 7500TIP3 H179074 2.369 11.241 3.917 -0.5937 2.3722 0.2989 7500TIP3 H279075 2.256 11.178 3.839 0.3710 -2.0280 2.1431 7501TIP3 OH279076 4.136 11.750 9.119 -0.9588 0.3750 0.6776 7501TIP3 H179077 4.170 11.776 9.033 -0.0247 -0.7787 0.6769 7501TIP3 H279078 4.158 11.823 9.177 0.2600 0.2787 0.3634 7502TIP3 OH279079 10.243 4.864 4.126 -0.0302 -0.9458 -0.3787 7502TIP3 H179080 10.212 4.828 4.208 0.3135 -0.0377 0.1683 7502TIP3 H279081 10.218 4.957 4.130 1.4330 -0.5277 -0.5698 7503TIP3 OH279082 5.532 7.974 12.846 -0.1770 0.0725 -0.5816 7503TIP3 H179083 5.502 7.904 12.903 -0.1613 -0.6180 -1.4064 7503TIP3 H279084 5.628 7.969 12.849 0.0516 2.5475 2.3920 7504TIP3 OH279085 4.492 5.109 1.663 0.2318 0.4989 -0.0464 7504TIP3 H179086 4.486 5.159 1.744 -0.2245 -1.5264 1.2639 7504TIP3 H279087 4.582 5.120 1.634 1.1895 -0.6964 2.1705 7505TIP3 OH279088 4.295 0.636 11.703 0.7672 0.0409 0.0687 7505TIP3 H179089 4.336 0.656 11.619 -0.8827 -0.3942 -0.9012 7505TIP3 H279090 4.250 0.717 11.727 0.5215 -0.0939 0.0715 7506TIP3 OH279091 2.466 6.212 3.798 0.0627 -0.0773 0.1322 7506TIP3 H179092 2.446 6.265 3.875 -0.3926 -0.2071 0.1117 7506TIP3 H279093 2.488 6.126 3.833 -2.3002 -0.7966 0.0713 7507TIP3 OH279094 3.076 8.428 9.257 0.8029 0.4276 -0.2125 7507TIP3 H179095 3.026 8.369 9.313 0.5054 -0.5550 -1.4826 7507TIP3 H279096 3.114 8.371 9.190 1.5170 1.5146 -0.7590 7508TIP3 OH279097 7.517 1.802 3.001 0.3109 -0.1382 0.1410 7508TIP3 H179098 7.595 1.821 2.950 2.2953 0.8390 3.3015 7508TIP3 H279099 7.477 1.727 2.957 4.6708 -2.6696 -0.0012 7509TIP3 OH279100 3.101 1.164 11.356 -0.0867 0.3737 0.0723 7509TIP3 H179101 3.108 1.195 11.265 1.1169 1.0427 0.3600 7509TIP3 H279102 3.008 1.148 11.369 -0.3947 1.1477 -1.0048 7510TIP3 OH279103 5.947 6.770 11.416 0.6400 -0.0692 -0.3758 7510TIP3 H179104 5.928 6.752 11.324 -1.0920 0.1235 -0.0788 7510TIP3 H279105 5.999 6.694 11.445 -2.1924 -2.2218 -0.5070 7511TIP3 OH279106 0.897 9.905 8.743 0.2917 -0.4097 -0.0975 7511TIP3 H179107 0.919 9.949 8.825 1.2431 -0.0673 -0.5192 7511TIP3 H279108 0.808 9.874 8.756 0.8919 -1.6443 1.6296 7512TIP3 OH279109 7.944 10.715 9.946 -0.1173 -0.4042 -0.1422 7512TIP3 H179110 7.913 10.806 9.943 1.4492 0.1497 -1.6652 7512TIP3 H279111 7.882 10.670 10.003 -1.4403 1.4257 -0.0428 7513TIP3 OH279112 2.514 8.955 3.980 -0.0636 -0.8111 0.4023 7513TIP3 H179113 2.471 8.936 3.897 -1.0971 1.5264 0.3155 7513TIP3 H279114 2.443 8.985 4.037 1.1795 2.0062 0.6537 7514TIP3 OH279115 8.752 11.452 11.440 0.5116 0.3555 0.4026 7514TIP3 H179116 8.748 11.531 11.386 -0.5738 -0.1996 -0.3796 7514TIP3 H279117 8.814 11.394 11.395 0.6247 0.4125 0.4851 7515TIP3 OH279118 3.723 11.089 2.801 0.5058 -0.1218 -0.6040 7515TIP3 H179119 3.692 11.035 2.727 1.4835 2.0943 -2.7657 7515TIP3 H279120 3.643 11.122 2.842 -0.0476 -0.4793 -1.3661 7516TIP3 OH279121 3.209 0.351 2.217 0.3266 -0.5805 0.2018 7516TIP3 H179122 3.249 0.339 2.303 1.1412 0.0867 -0.0714 7516TIP3 H279123 3.257 0.424 2.178 -1.6280 0.7596 0.1400 7517TIP3 OH279124 4.853 9.914 8.509 0.3204 -0.2972 0.0055 7517TIP3 H179125 4.807 9.995 8.532 2.3924 0.8358 0.3457 7517TIP3 H279126 4.796 9.844 8.541 -1.2733 1.0183 0.1655 7518TIP3 OH279127 9.911 4.729 3.210 -0.6258 -0.2762 -0.1461 7518TIP3 H179128 9.828 4.715 3.256 -0.0431 4.0253 2.8104 7518TIP3 H279129 9.888 4.790 3.139 -0.0614 0.9699 0.7136 7519TIP3 OH279130 9.857 1.087 8.731 0.4029 -0.0780 -0.6192 7519TIP3 H179131 9.881 0.995 8.719 1.5022 -0.1798 1.6743 7519TIP3 H279132 9.764 1.091 8.710 0.1279 -1.9466 0.0682 7520TIP3 OH279133 8.494 4.973 1.515 0.2914 -0.2144 -0.0929 7520TIP3 H179134 8.479 4.946 1.424 0.1409 -0.7326 0.0822 7520TIP3 H279135 8.489 4.892 1.565 -2.4432 0.3616 0.7400 7521TIP3 OH279136 4.729 1.077 3.508 -0.2582 -0.8424 -0.0612 7521TIP3 H179137 4.728 0.991 3.549 2.0138 -0.3169 1.2815 7521TIP3 H279138 4.809 1.079 3.456 -1.5144 -0.3585 -2.0667 7522TIP3 OH279139 1.461 6.112 2.224 -0.4143 -0.3166 0.5124 7522TIP3 H179140 1.374 6.072 2.217 -0.8520 0.6491 0.1675 7522TIP3 H279141 1.521 6.044 2.195 -1.1416 -0.7060 -0.1353 7523TIP3 OH279142 6.513 6.939 3.087 -0.4113 -0.1322 0.0228 7523TIP3 H179143 6.437 6.881 3.090 0.0644 -0.7782 -0.0061 7523TIP3 H279144 6.479 7.025 3.109 -1.4544 -0.0774 -1.6625 7524TIP3 OH279145 7.715 6.061 3.747 -0.0582 -0.5490 0.1415 7524TIP3 H179146 7.706 5.968 3.765 1.8938 -1.2165 -1.8340 7524TIP3 H279147 7.775 6.094 3.814 -2.7671 -0.0014 2.4896 7525TIP3 OH279148 6.463 10.490 9.798 0.3284 -0.3054 -0.3335 7525TIP3 H179149 6.492 10.426 9.864 -0.3934 -1.7914 -1.4138 7525TIP3 H279150 6.367 10.488 9.803 0.2724 1.6570 0.4686 7526TIP3 OH279151 9.598 7.062 11.994 0.2227 -0.1851 -0.7607 7526TIP3 H179152 9.691 7.050 12.017 -0.4042 -0.0007 2.2792 7526TIP3 H279153 9.594 7.041 11.901 3.3765 0.1584 -1.0917 7527TIP3 OH279154 10.090 11.058 1.423 -0.8153 -0.4164 -0.1065 7527TIP3 H179155 10.119 11.133 1.371 -0.4947 -0.0322 0.6081 7527TIP3 H279156 10.004 11.036 1.388 -2.2428 2.1407 1.4936 7528TIP3 OH279157 1.904 2.859 1.045 -0.3627 -0.3188 0.8193 7528TIP3 H179158 1.990 2.821 1.058 0.4736 1.0323 -0.4010 7528TIP3 H279159 1.847 2.813 1.107 0.8241 -2.5350 0.3638 7529TIP3 OH279160 4.466 4.354 0.426 -0.4928 0.1163 0.1949 7529TIP3 H179161 4.439 4.322 0.512 0.1709 -0.0348 0.3518 7529TIP3 H279162 4.537 4.295 0.399 0.8524 1.4897 0.5508 7530TIP3 OH279163 6.949 8.914 4.824 0.4851 0.7298 0.4780 7530TIP3 H179164 7.007 8.988 4.804 -0.3022 1.5627 1.1587 7530TIP3 H279165 6.861 8.951 4.821 0.1155 0.0013 1.5354 7531TIP3 OH279166 0.820 6.923 8.200 -0.5337 0.0250 -0.4144 7531TIP3 H179167 0.874 6.861 8.248 -0.2449 -0.0386 -0.8092 7531TIP3 H279168 0.732 6.913 8.237 -0.8748 -1.8128 -1.5755 7532TIP3 OH279169 4.960 0.404 1.828 -0.4942 0.1510 -0.0111 7532TIP3 H179170 4.987 0.398 1.920 -1.6545 -0.3841 0.3230 7532TIP3 H279171 5.041 0.401 1.778 0.4652 3.4860 1.0629 7533TIP3 OH279172 8.176 2.974 11.813 -0.1095 0.0132 -0.7145 7533TIP3 H179173 8.211 2.910 11.751 0.1223 0.3759 -0.9606 7533TIP3 H279174 8.223 3.055 11.794 -0.9655 0.4747 -0.9520 7534TIP3 OH279175 1.402 8.795 0.956 -0.0247 -0.0029 0.1271 7534TIP3 H179176 1.431 8.805 0.866 0.2437 0.3317 0.2473 7534TIP3 H279177 1.339 8.723 0.954 0.5915 -0.5363 -0.1857 7535TIP3 OH279178 1.996 7.658 9.549 0.5978 0.4147 -0.0491 7535TIP3 H179179 1.967 7.702 9.469 0.0262 1.0917 0.5200 7535TIP3 H279180 1.932 7.588 9.562 0.7401 0.2493 -0.2207 7536TIP3 OH279181 9.207 0.168 2.556 0.0904 -0.0156 0.3295 7536TIP3 H179182 9.277 0.228 2.579 0.1675 -0.3200 0.9076 7536TIP3 H279183 9.196 0.113 2.633 -0.9956 0.2264 0.3628 7537TIP3 OH279184 1.227 1.252 3.003 -0.0301 0.7013 0.0896 7537TIP3 H179185 1.187 1.167 3.022 -2.4458 1.3838 -1.4897 7537TIP3 H279186 1.265 1.280 3.087 -1.9577 -0.5532 1.4724 7538TIP3 OH279187 10.048 10.791 10.996 0.1785 0.0436 0.0830 7538TIP3 H179188 10.119 10.787 11.060 2.2740 -0.6323 -2.1338 7538TIP3 H279189 10.092 10.783 10.911 -2.4599 0.8576 -1.4665 7539TIP3 OH279190 6.998 4.325 1.123 -0.1907 0.3475 -0.2757 7539TIP3 H179191 6.929 4.335 1.188 -0.8033 1.8612 -1.1178 7539TIP3 H279192 7.016 4.231 1.122 0.8010 0.3895 3.0128 7540TIP3 OH279193 4.754 9.072 1.375 0.0124 -0.1144 -0.2886 7540TIP3 H179194 4.794 9.158 1.363 -0.2036 0.0435 0.0902 7540TIP3 H279195 4.790 9.018 1.305 1.1653 -0.0867 0.2614 7541TIP3 OH279196 9.676 9.851 10.885 0.4252 0.0991 0.0483 7541TIP3 H179197 9.737 9.785 10.917 -0.4355 -0.1221 1.3552 7541TIP3 H279198 9.730 9.927 10.867 1.3993 -0.8678 -1.2468 7542TIP3 OH279199 6.185 6.579 2.844 0.2583 0.2451 -0.0757 7542TIP3 H179200 6.214 6.517 2.911 -0.0680 -3.5596 -3.0784 7542TIP3 H279201 6.089 6.570 2.842 0.2578 0.3044 -0.9859 7543TIP3 OH279202 3.166 5.527 3.065 -0.7526 -0.0830 0.1417 7543TIP3 H179203 3.206 5.445 3.036 -2.8016 -1.0959 0.0413 7543TIP3 H279204 3.211 5.548 3.147 1.1676 -0.1930 -0.8211 7544TIP3 OH279205 3.365 1.591 1.694 0.1229 0.2444 -0.0017 7544TIP3 H179206 3.384 1.499 1.713 1.1508 0.0151 -1.8708 7544TIP3 H279207 3.447 1.626 1.659 -0.6535 1.4860 -0.6531 7545TIP3 OH279208 4.883 11.754 2.152 0.0802 -0.2521 0.1286 7545TIP3 H179209 4.924 11.683 2.104 0.5880 0.2946 -0.2582 7545TIP3 H279210 4.952 11.819 2.164 0.1212 -0.5906 2.0772 7546TIP3 OH279211 5.252 7.358 2.653 -0.4081 0.4434 0.0617 7546TIP3 H179212 5.312 7.348 2.579 -1.4248 0.5808 -0.8170 7546TIP3 H279213 5.225 7.450 2.650 -1.4764 0.1396 -0.2355 7547TIP3 OH279214 1.935 11.159 5.131 -0.1269 -0.5548 0.4552 7547TIP3 H179215 1.907 11.090 5.191 1.3234 -2.3809 -0.8114 7547TIP3 H279216 2.029 11.167 5.148 -0.2357 1.0141 0.4291 7548TIP3 OH279217 4.628 11.031 4.462 0.1805 0.0469 0.4355 7548TIP3 H179218 4.554 11.066 4.511 -0.2892 1.3554 -1.0865 7548TIP3 H279219 4.693 11.101 4.464 0.0419 0.2586 -0.9624 7549TIP3 OH279220 2.431 9.434 8.559 -0.4097 -0.1188 0.5869 7549TIP3 H179221 2.339 9.462 8.561 -0.2885 0.4645 -0.8026 7549TIP3 H279222 2.450 9.423 8.466 1.2602 0.9366 0.7650 7550TIP3 OH279223 6.556 4.950 2.767 -0.3407 0.0409 -0.2078 7550TIP3 H179224 6.513 4.951 2.682 -0.9308 2.6627 0.0323 7550TIP3 H279225 6.627 4.887 2.758 -2.2578 -2.0762 -1.6155 7551TIP3 OH279226 11.070 1.855 2.824 -0.1478 -0.4942 0.5943 7551TIP3 H179227 11.004 1.917 2.856 -0.0951 0.0854 -0.3711 7551TIP3 H279228 11.088 1.798 2.899 -0.4807 0.4149 1.3814 7552TIP3 OH279229 6.375 3.282 0.898 -0.4929 0.6795 0.0963 7552TIP3 H179230 6.435 3.254 0.829 0.3187 2.6130 -0.0435 7552TIP3 H279231 6.321 3.349 0.857 -0.3441 1.4985 1.1927 7553TIP3 OH279232 1.449 0.649 9.936 -0.3862 -0.0495 0.1592 7553TIP3 H179233 1.410 0.609 10.013 -1.2254 2.2413 0.9815 7553TIP3 H279234 1.386 0.632 9.866 0.2821 -1.9484 -0.0628 7554TIP3 OH279235 3.885 6.068 12.577 -0.1151 0.1544 0.3859 7554TIP3 H179236 3.928 6.109 12.502 -0.1183 1.7414 1.2191 7554TIP3 H279237 3.849 5.986 12.542 1.7148 -0.1825 -0.8279 7555TIP3 OH279238 0.548 2.492 2.012 0.2636 -0.4163 -0.0841 7555TIP3 H179239 0.469 2.523 1.967 -0.2807 2.6139 2.6173 7555TIP3 H279240 0.541 2.397 2.010 -4.2707 -0.3223 1.2078 7556TIP3 OH279241 1.722 1.876 10.094 0.5221 0.2201 -0.3693 7556TIP3 H179242 1.756 1.804 10.147 -1.1619 -0.8009 -0.6145 7556TIP3 H279243 1.782 1.882 10.020 0.2712 -1.4542 -0.7473 7557TIP3 OH279244 10.082 7.643 12.480 -0.1429 -0.3340 0.4727 7557TIP3 H179245 10.019 7.577 12.507 -1.0942 0.6608 0.7885 7557TIP3 H279246 10.028 7.716 12.450 0.8835 -0.0268 -0.6781 7558TIP3 OH279247 9.914 10.461 3.491 -0.3086 -0.2540 -1.1198 7558TIP3 H179248 9.881 10.375 3.468 -4.7376 1.4355 -2.1834 7558TIP3 H279249 9.939 10.501 3.407 0.9095 -0.1514 -0.7322 7559TIP3 OH279250 8.038 4.670 12.190 0.2936 0.2575 0.3384 7559TIP3 H179251 8.052 4.586 12.145 0.8829 0.7756 -0.4803 7559TIP3 H279252 7.996 4.646 12.272 0.8106 -0.8850 0.2997 7560TIP3 OH279253 11.867 1.300 10.680 0.3945 -0.3881 -0.0666 7560TIP3 H179254 11.832 1.212 10.664 -0.0700 -0.0366 -1.0321 7560TIP3 H279255 11.793 1.349 10.717 0.8090 -0.5415 1.0185 7561TIP3 OH279256 4.063 0.182 0.176 0.0267 -0.1058 0.1645 7561TIP3 H179257 4.067 0.173 0.081 0.6873 1.7944 -0.0154 7561TIP3 H279258 4.128 0.249 0.197 -0.8245 0.2497 1.8506 7562TIP3 OH279259 6.962 3.436 2.037 -0.3113 0.2257 0.1619 7562TIP3 H179260 6.994 3.517 2.077 0.8339 -0.3002 0.3333 7562TIP3 H279261 6.916 3.391 2.109 1.0862 -0.3604 0.7300 7563TIP3 OH279262 9.397 7.956 3.998 -0.3706 0.3645 -0.3194 7563TIP3 H179263 9.359 7.999 3.921 1.6664 -0.1846 -1.7002 7563TIP3 H279264 9.350 7.873 4.005 0.1224 -0.0499 -1.6386 7564TIP3 OH279265 5.323 0.959 8.402 0.5038 -0.5754 0.0989 7564TIP3 H179266 5.228 0.955 8.407 0.5295 -0.3812 0.8858 7564TIP3 H279267 5.344 0.938 8.311 -0.3883 1.0636 -0.5364 7565TIP3 OH279268 3.864 10.584 10.776 -0.7526 0.5213 -0.1976 7565TIP3 H179269 3.886 10.516 10.711 -1.0181 1.9850 -1.8937 7565TIP3 H279270 3.770 10.573 10.791 -0.4800 -0.5981 0.9433 7566TIP3 OH279271 5.886 8.027 0.146 -0.2914 -0.1438 0.0297 7566TIP3 H179272 5.880 8.120 0.168 1.2729 -0.2823 1.2174 7566TIP3 H279273 5.799 8.004 0.114 -0.7118 1.7175 -0.2663 7567TIP3 OH279274 0.453 9.811 4.825 0.5016 -0.1274 0.3791 7567TIP3 H179275 0.477 9.837 4.914 0.1034 0.5016 0.3099 7567TIP3 H279276 0.428 9.719 4.833 -1.6046 0.4786 1.3403 7568TIP3 OH279277 8.778 9.048 12.820 0.4685 0.3593 -0.2123 7568TIP3 H179278 8.873 9.057 12.823 0.7311 -0.6495 -2.7470 7568TIP3 H279279 8.763 8.964 12.775 -1.5942 1.2706 -1.3578 7569TIP3 OH279280 1.431 1.757 1.512 -0.0361 -0.2528 0.1832 7569TIP3 H179281 1.373 1.787 1.442 2.7166 3.7280 -0.7441 7569TIP3 H279282 1.494 1.700 1.469 0.5115 0.6307 -0.1966 7570TIP3 OH279283 3.724 5.044 7.766 -0.2020 -0.6514 0.4721 7570TIP3 H179284 3.739 4.976 7.700 -1.2810 0.9116 -1.4701 7570TIP3 H279285 3.811 5.082 7.781 -0.2834 0.8783 -2.2882 7571TIP3 OH279286 4.853 7.587 9.567 -0.1087 0.5224 0.2426 7571TIP3 H179287 4.828 7.675 9.596 -0.6901 0.0162 1.3150 7571TIP3 H279288 4.904 7.552 9.640 -2.8412 -1.3304 1.4084 7572TIP3 OH279289 10.314 7.830 0.291 0.1865 -0.2536 0.4014 7572TIP3 H179290 10.228 7.872 0.285 0.0952 -0.6319 -1.4728 7572TIP3 H279291 10.336 7.835 0.384 -0.6613 2.2540 0.5599 7573TIP3 OH279292 10.922 6.243 4.644 -0.0315 -0.0637 0.3034 7573TIP3 H179293 10.973 6.181 4.696 -2.3488 -2.2192 0.1965 7573TIP3 H279294 10.924 6.207 4.555 -0.4136 0.6839 -0.0156 7574TIP3 OH279295 0.917 8.488 12.203 0.1487 -0.1277 -0.4576 7574TIP3 H179296 0.951 8.459 12.118 -0.1357 -0.1641 -0.5600 7574TIP3 H279297 0.957 8.429 12.266 -0.8321 -1.0969 -0.7093 7575TIP3 OH279298 7.260 8.093 9.548 -0.2078 0.7102 -0.0397 7575TIP3 H179299 7.258 8.012 9.599 1.2690 0.3237 -0.5478 7575TIP3 H279300 7.199 8.077 9.476 -2.0598 1.1403 1.3397 7576TIP3 OH279301 9.796 2.920 8.962 -0.1769 0.2486 0.3253 7576TIP3 H179302 9.786 2.871 9.043 2.7607 -1.0806 0.0136 7576TIP3 H279303 9.853 2.993 8.985 -0.6474 0.7982 -0.2240 7577TIP3 OH279304 8.938 8.527 10.540 0.2012 -0.2080 0.7166 7577TIP3 H179305 8.904 8.437 10.539 -0.8068 0.1536 -0.6626 7577TIP3 H279306 9.032 8.516 10.557 -0.1795 -1.3816 2.3237 7578TIP3 OH279307 2.253 9.065 0.042 -0.0607 -0.3438 0.1201 7578TIP3 H179308 2.302 8.993 0.082 -1.8643 -2.0869 -0.6396 7578TIP3 H279309 2.178 9.078 0.099 -1.0611 -0.8028 -1.0458 7579TIP3 OH279310 7.004 7.096 7.882 -0.1811 0.1426 -0.2798 7579TIP3 H179311 7.049 7.172 7.918 -0.1384 -0.0527 0.0802 7579TIP3 H279312 6.960 7.056 7.956 -0.2982 -0.1194 -0.4861 7580TIP3 OH279313 4.668 10.708 9.587 -0.3020 0.5397 -0.2496 7580TIP3 H179314 4.719 10.789 9.583 0.8923 -0.2347 -1.6809 7580TIP3 H279315 4.607 10.715 9.513 1.3347 -0.7817 -1.8201 7581TIP3 OH279316 5.489 10.836 12.220 -0.3299 -0.3457 -0.5749 7581TIP3 H179317 5.571 10.826 12.269 -0.7364 -1.6073 -0.1103 7581TIP3 H279318 5.436 10.894 12.275 0.7999 1.7884 -1.6360 7582TIP3 OH279319 11.086 9.402 2.505 -0.0183 0.2888 -0.0288 7582TIP3 H179320 11.162 9.458 2.519 1.2822 -1.3652 -0.0995 7582TIP3 H279321 11.069 9.363 2.591 0.6625 -1.0337 -0.4535 7583TIP3 OH279322 2.808 9.466 11.746 0.5790 -0.0226 0.5914 7583TIP3 H179323 2.857 9.490 11.668 -0.0079 2.0563 0.8049 7583TIP3 H279324 2.863 9.403 11.792 1.1952 -0.8048 -1.1798 7584TIP3 OH279325 9.417 0.842 12.588 0.2693 -0.4013 -0.3052 7584TIP3 H179326 9.467 0.810 12.662 -0.8612 -0.7922 0.3021 7584TIP3 H279327 9.455 0.928 12.570 1.9358 -1.1596 -0.6303 7585TIP3 OH279328 3.635 7.864 0.157 0.2660 0.5628 -0.0725 7585TIP3 H179329 3.649 7.888 0.066 0.4436 1.1899 0.1134 7585TIP3 H279330 3.581 7.785 0.153 0.1718 0.6526 -0.7136 7586TIP3 OH279331 10.519 11.123 11.451 -0.2510 -0.2093 0.0806 7586TIP3 H179332 10.478 11.178 11.518 -0.8505 -1.4675 0.7700 7586TIP3 H279333 10.503 11.171 11.369 1.1762 1.7488 0.8655 7587TIP3 OH279334 1.617 0.148 11.743 -0.0849 0.5504 0.4188 7587TIP3 H179335 1.696 0.199 11.759 -0.2134 0.9013 -0.0372 7587TIP3 H279336 1.639 0.093 11.668 -0.0844 0.2313 0.6516 7588TIP3 OH279337 4.313 9.650 12.282 -0.2148 0.0749 -0.2583 7588TIP3 H179338 4.331 9.733 12.238 4.1788 -0.3055 0.3471 7588TIP3 H279339 4.304 9.586 12.210 0.4584 0.4685 -0.7022 7589TIP3 OH279340 3.581 1.567 11.327 -0.4334 -0.5121 0.0107 7589TIP3 H179341 3.668 1.527 11.321 1.4184 3.3124 -2.4651 7589TIP3 H279342 3.528 1.520 11.263 1.0590 -0.4356 -1.3538 7590TIP3 OH279343 5.159 3.703 0.528 -0.3396 -0.1499 0.4632 7590TIP3 H179344 5.185 3.776 0.584 -1.5821 0.4362 0.3081 7590TIP3 H279345 5.241 3.659 0.507 0.0585 -1.4375 4.0823 7591TIP3 OH279346 5.132 11.803 12.924 0.1950 -0.3338 -0.6514 7591TIP3 H179347 5.193 11.876 12.937 1.7559 -1.5787 -0.6435 7591TIP3 H279348 5.188 11.725 12.925 -1.6114 -1.6984 1.0577 7592TIP3 OH279349 0.198 0.734 12.030 0.0897 -0.1345 0.0473 7592TIP3 H179350 0.113 0.769 12.003 -0.4440 -1.4743 -0.0683 7592TIP3 H279351 0.247 0.811 12.059 -1.8493 0.4604 2.0430 7593TIP3 OH279352 10.149 3.778 10.184 -0.7798 0.4364 -0.5111 7593TIP3 H179353 10.158 3.684 10.172 -0.3317 0.4844 -0.5590 7593TIP3 H279354 10.057 3.796 10.162 -1.0646 -0.0894 0.1862 7594TIP3 OH279355 7.958 5.901 1.960 -0.4748 -0.2025 0.1023 7594TIP3 H179356 7.986 5.850 2.037 -2.3781 -0.1750 0.8780 7594TIP3 H279357 7.876 5.860 1.933 -2.5571 2.7828 1.2496 7595TIP3 OH279358 6.287 2.578 9.178 0.3611 -0.2691 -0.0135 7595TIP3 H179359 6.318 2.497 9.220 0.9899 -0.3213 -0.5591 7595TIP3 H279360 6.195 2.560 9.158 0.3805 -0.6925 0.2522 7596TIP3 OH279361 3.620 7.784 11.631 0.5871 -0.3920 -0.2641 7596TIP3 H179362 3.618 7.835 11.550 -0.5284 0.6321 0.3775 7596TIP3 H279363 3.543 7.729 11.628 1.5388 -1.7485 -0.7321 7597TIP3 OH279364 0.924 2.444 12.232 0.0912 -0.5544 -0.7496 7597TIP3 H179365 0.897 2.354 12.213 -0.0121 -0.2273 -2.2090 7597TIP3 H279366 0.973 2.472 12.155 -0.8794 1.0353 -0.8326 7598TIP3 OH279367 7.273 10.101 3.591 0.1671 0.7008 -0.4331 7598TIP3 H179368 7.231 10.176 3.633 0.3209 0.1140 0.7908 7598TIP3 H279369 7.346 10.078 3.648 -1.6880 -2.3237 0.9742 7599TIP3 OH279370 3.118 11.080 9.519 -0.1294 0.4164 0.3497 7599TIP3 H179371 3.159 11.161 9.548 -0.1409 0.3565 0.5342 7599TIP3 H279372 3.186 11.033 9.471 -0.6052 1.3308 -1.3082 7600TIP3 OH279373 7.101 5.793 1.068 0.2661 0.5411 0.1763 7600TIP3 H179374 7.136 5.859 1.009 -2.1754 0.8328 -1.0667 7600TIP3 H279375 7.086 5.716 1.013 -3.6949 1.3575 -0.2023 7601TIP3 OH279376 0.879 8.458 9.892 0.3505 0.5005 -0.5277 7601TIP3 H179377 0.921 8.470 9.807 1.1528 -0.4867 -0.2873 7601TIP3 H279378 0.791 8.426 9.871 0.6086 0.0874 -0.9938 7602TIP3 OH279379 6.204 7.740 11.997 -0.3501 -1.0073 -0.2713 7602TIP3 H179380 6.279 7.695 12.035 -0.8041 -1.5421 0.0114 7602TIP3 H279381 6.131 7.718 12.054 -0.4881 0.6088 0.2360 7603TIP3 OH279382 6.276 0.372 0.580 0.5025 -0.2577 -0.4637 7603TIP3 H179383 6.298 0.292 0.534 -0.1757 0.3020 -1.8118 7603TIP3 H279384 6.180 0.371 0.586 0.4798 0.4733 -0.5679 7604TIP3 OH279385 10.393 5.505 0.167 -0.3531 0.2159 -0.2678 7604TIP3 H179386 10.351 5.466 0.090 -0.0682 2.7917 -1.8065 7604TIP3 H279387 10.339 5.581 0.188 1.3602 1.3808 0.1103 7605TIP3 OH279388 10.651 5.985 0.394 0.3650 0.5431 -0.0746 7605TIP3 H179389 10.596 5.907 0.388 0.4069 0.4590 0.6200 7605TIP3 H279390 10.642 6.014 0.485 1.3061 0.6574 -0.0149 7606TIP3 OH279391 1.059 5.179 12.968 0.1765 -0.6066 -0.7711 7606TIP3 H179392 1.124 5.129 13.018 -1.2339 -1.8038 -0.0728 7606TIP3 H279393 1.070 5.149 12.878 -0.1570 -1.6692 -0.4736 7607TIP3 OH279394 0.445 9.191 4.247 -0.2240 0.1838 -0.1039 7607TIP3 H179395 0.463 9.214 4.338 0.7287 1.6196 -0.6167 7607TIP3 H279396 0.358 9.151 4.248 0.1497 -0.6368 1.5409 7608TIP3 OH279397 4.825 10.350 4.377 0.4169 -0.2604 -0.4185 7608TIP3 H179398 4.837 10.440 4.348 -1.6983 0.2904 0.1851 7608TIP3 H279399 4.782 10.358 4.462 3.4305 -1.8414 1.4429 7609TIP3 OH279400 11.230 0.409 1.237 0.0875 0.2110 0.1346 7609TIP3 H179401 11.309 0.360 1.218 -0.1927 -0.3075 0.2927 7609TIP3 H279402 11.223 0.408 1.332 0.1584 0.6837 0.1459 7610TIP3 OH279403 7.532 9.679 10.441 0.1159 -0.7371 -0.7671 7610TIP3 H179404 7.499 9.626 10.512 2.1014 -0.0544 0.7627 7610TIP3 H279405 7.455 9.723 10.405 -0.7837 0.5197 2.3533 7611TIP3 OH279406 9.244 2.207 0.443 0.3161 0.2397 0.1291 7611TIP3 H179407 9.281 2.294 0.428 0.2262 0.3044 0.2779 7611TIP3 H279408 9.202 2.185 0.359 -0.4733 0.7431 0.3717 7612TIP3 OH279409 0.506 10.866 1.420 0.2265 0.4137 -0.1346 7612TIP3 H179410 0.479 10.808 1.349 -0.0720 0.1768 0.1678 7612TIP3 H279411 0.545 10.808 1.485 -0.2567 0.5224 0.2595 7613TIP3 OH279412 10.200 9.891 12.517 -0.1226 0.0250 0.6561 7613TIP3 H179413 10.278 9.868 12.568 0.3422 1.5426 0.6801 7613TIP3 H279414 10.234 9.939 12.441 -1.0463 1.3760 1.0560 7614TIP3 OH279415 11.371 4.890 9.332 0.6641 -0.3129 -0.0954 7614TIP3 H179416 11.276 4.886 9.342 0.6837 1.0298 0.7589 7614TIP3 H279417 11.385 4.925 9.244 0.3310 1.0916 0.3911 7615TIP3 OH279418 5.821 8.073 10.370 0.1453 -0.0792 0.4637 7615TIP3 H179419 5.743 8.020 10.386 0.8207 -0.9250 1.0199 7615TIP3 H279420 5.849 8.101 10.457 0.0139 0.8848 0.2053 7616TIP3 OH279421 7.573 4.006 11.087 0.2533 -0.0527 -0.2049 7616TIP3 H179422 7.589 4.100 11.099 0.0270 -0.0209 -0.1472 7616TIP3 H279423 7.649 3.975 11.038 -0.6737 0.5890 -2.1448 7617TIP3 OH279424 1.144 4.167 2.592 0.5877 -0.4915 0.3505 7617TIP3 H179425 1.054 4.200 2.588 1.3201 1.8032 1.1227 7617TIP3 H279426 1.170 4.180 2.683 1.9292 -0.4269 -0.0242 7618TIP3 OH279427 7.308 5.037 9.220 -0.0312 0.0205 0.6243 7618TIP3 H179428 7.379 5.027 9.156 -0.6194 2.1868 -0.4832 7618TIP3 H279429 7.349 5.018 9.304 2.4035 2.6922 0.2083 7619TIP3 OH279430 3.572 11.383 3.586 -0.8460 -0.5967 -0.2113 7619TIP3 H179431 3.620 11.432 3.519 1.7598 -1.1015 1.1609 7619TIP3 H279432 3.640 11.351 3.646 -3.0661 0.3705 3.0751 7620TIP3 OH279433 4.833 10.996 1.776 0.5974 0.1723 -0.1051 7620TIP3 H179434 4.834 11.090 1.795 -0.5557 0.1239 0.2745 7620TIP3 H279435 4.746 10.980 1.740 0.1145 -1.0350 1.4688 7621TIP3 OH279436 10.444 11.154 0.587 0.3083 -0.2490 -0.0175 7621TIP3 H179437 10.428 11.151 0.493 -0.4657 2.1121 -0.0398 7621TIP3 H279438 10.378 11.097 0.625 -0.7528 0.4136 -0.8122 7622TIP3 OH279439 5.249 5.352 3.469 -0.6751 0.3430 0.4208 7622TIP3 H179440 5.294 5.403 3.536 -0.8216 2.2369 -0.8606 7622TIP3 H279441 5.309 5.351 3.395 -0.7047 -1.3451 0.3727 7623TIP3 OH279442 11.278 7.540 3.037 -0.5887 0.5076 0.2110 7623TIP3 H179443 11.276 7.454 2.994 -2.1182 1.2317 -1.3179 7623TIP3 H279444 11.362 7.543 3.081 -0.1323 -1.4390 -0.4214 7624TIP3 OH279445 3.552 6.016 0.822 0.6207 -0.6483 0.0538 7624TIP3 H179446 3.586 6.074 0.754 1.3852 -1.6781 -0.4592 7624TIP3 H279447 3.628 5.996 0.877 0.5565 -1.8748 -0.2944 7625TIP3 OH279448 5.229 7.793 10.981 0.0432 -0.3855 0.3634 7625TIP3 H179449 5.215 7.829 11.069 -0.3371 0.7196 -0.1366 7625TIP3 H279450 5.211 7.866 10.922 -3.3601 -1.9872 -0.8580 7626TIP3 OH279451 1.128 5.992 0.746 0.3319 0.2652 -0.0465 7626TIP3 H179452 1.128 6.034 0.832 1.0583 -0.1716 0.1791 7626TIP3 H279453 1.046 5.943 0.743 -0.0885 0.9480 0.0559 7627TIP3 OH279454 2.943 11.131 3.577 -0.5274 -0.2527 -0.3221 7627TIP3 H179455 3.001 11.169 3.511 -1.3402 -0.7264 -1.3381 7627TIP3 H279456 3.002 11.095 3.643 0.3754 -1.3337 -1.6601 7628TIP3 OH279457 2.761 10.422 8.419 -0.0012 0.5176 -0.0549 7628TIP3 H179458 2.827 10.406 8.487 0.3763 0.9453 -0.3106 7628TIP3 H279459 2.731 10.511 8.435 -1.0719 0.0741 0.5116 7629TIP3 OH279460 9.641 2.273 8.606 0.3493 0.2546 0.9771 7629TIP3 H179461 9.697 2.233 8.539 -1.1130 0.3588 -0.3788 7629TIP3 H279462 9.563 2.302 8.558 -1.3877 -0.8817 2.9269 7630TIP3 OH279463 4.686 3.319 0.143 0.0030 -0.1496 -0.3009 7630TIP3 H179464 4.709 3.357 0.228 -0.7900 0.6292 -0.4229 7630TIP3 H279465 4.722 3.380 0.079 0.4551 -0.6520 -0.5361 7631TIP3 OH279466 10.141 0.217 10.315 0.1288 0.1942 -0.1627 7631TIP3 H179467 10.230 0.207 10.349 -0.1999 -1.9340 0.1918 7631TIP3 H279468 10.142 0.171 10.231 -0.6038 0.3335 -0.2561 7632TIP3 OH279469 0.228 3.406 0.762 0.3373 -0.0469 0.1757 7632TIP3 H179470 0.318 3.430 0.784 0.2296 -1.2627 2.2831 7632TIP3 H279471 0.177 3.485 0.778 0.8456 0.2235 0.4676 7633TIP3 OH279472 7.113 3.128 9.324 0.1834 -0.2108 -0.0577 7633TIP3 H179473 7.036 3.169 9.361 0.1923 -0.9824 0.8652 7633TIP3 H279474 7.181 3.196 9.327 -0.2638 0.2413 -0.1956 7634TIP3 OH279475 6.069 0.811 3.855 0.2634 0.2109 0.6313 7634TIP3 H179476 5.982 0.849 3.846 -0.5553 -1.0193 2.5854 7634TIP3 H279477 6.117 0.873 3.910 0.2689 0.3804 0.4354 7635TIP3 OH279478 2.814 7.236 9.984 -0.0681 0.1043 -0.1823 7635TIP3 H179479 2.893 7.184 9.967 0.0148 0.1200 0.1363 7635TIP3 H279480 2.845 7.307 10.041 -0.3224 0.0789 -0.0105 7636TIP3 OH279481 0.988 2.333 1.288 0.2684 -0.2938 0.0003 7636TIP3 H179482 0.894 2.319 1.279 0.2104 -0.1307 0.3683 7636TIP3 H279483 0.998 2.392 1.362 0.7958 -2.1944 1.5161 7637TIP3 OH279484 8.650 8.149 12.844 0.1328 -0.0742 -0.2591 7637TIP3 H179485 8.620 8.235 12.873 2.3692 0.6761 0.0002 7637TIP3 H279486 8.625 8.145 12.751 -1.0103 0.3507 0.0144 7638TIP3 OH279487 1.502 8.824 4.176 0.1747 0.2756 0.1771 7638TIP3 H179488 1.519 8.902 4.227 -0.5536 0.5624 -0.0030 7638TIP3 H279489 1.512 8.851 4.085 -0.1502 0.1797 0.1111 7639TIP3 OH279490 1.167 1.733 10.119 -0.2130 -0.4035 -0.0495 7639TIP3 H179491 1.149 1.825 10.142 -1.1454 -0.9765 1.6818 7639TIP3 H279492 1.222 1.701 10.191 0.7155 -1.0224 -1.0119 7640TIP3 OH279493 4.218 10.207 9.025 0.2055 0.0382 -0.1850 7640TIP3 H179494 4.198 10.124 8.982 1.4970 1.5104 -4.1567 7640TIP3 H279495 4.273 10.183 9.099 -1.5785 -2.7352 0.3976 7641TIP3 OH279496 2.575 4.352 12.046 0.7030 0.3860 -0.3028 7641TIP3 H179497 2.519 4.293 12.096 -0.4449 1.4887 -0.2283 7641TIP3 H279498 2.538 4.439 12.061 1.4484 0.9596 -1.5939 7642TIP3 OH279499 1.095 8.210 2.599 0.6398 0.7619 -0.4414 7642TIP3 H179500 1.090 8.193 2.504 3.9153 0.8710 -0.7479 7642TIP3 H279501 1.079 8.124 2.639 -0.2135 0.5961 -1.0957 7643TIP3 OH279502 11.534 1.373 3.061 0.0021 -0.2846 -0.1351 7643TIP3 H179503 11.571 1.412 3.140 -1.3725 -0.8600 0.8441 7643TIP3 H279504 11.550 1.438 2.992 3.8508 -0.9969 -0.1299 7644TIP3 OH279505 4.538 11.185 4.206 0.3863 0.5099 0.5793 7644TIP3 H179506 4.478 11.121 4.243 2.7056 -0.9836 1.9858 7644TIP3 H279507 4.551 11.249 4.275 -0.0700 1.2011 0.0397 7645TIP3 OH279508 2.132 10.155 3.127 0.8323 0.3880 -0.0400 7645TIP3 H179509 2.060 10.119 3.075 0.1427 -0.5610 1.5011 7645TIP3 H279510 2.106 10.246 3.144 1.4753 0.9989 -1.9901 7646TIP3 OH279511 6.789 4.549 9.366 -0.2897 0.2852 0.0165 7646TIP3 H179512 6.860 4.611 9.349 1.6128 -1.9345 -0.6533 7646TIP3 H279513 6.753 4.529 9.279 0.4500 -0.9675 -0.0367 7647TIP3 OH279514 4.069 0.542 12.684 -0.1149 -0.1472 -0.1950 7647TIP3 H179515 4.052 0.530 12.778 -2.2108 -2.9435 -0.7825 7647TIP3 H279516 4.148 0.491 12.668 0.2827 0.3858 0.0479 7648TIP3 OH279517 5.851 8.524 8.802 0.1506 0.2495 0.5020 7648TIP3 H179518 5.924 8.585 8.804 -0.9834 1.6714 0.0400 7648TIP3 H279519 5.876 8.459 8.736 0.2569 1.7140 -0.9580 7649TIP3 OH279520 3.952 10.016 9.522 -0.1832 0.1315 0.5351 7649TIP3 H179521 4.037 10.026 9.564 0.0271 1.4589 -0.1751 7649TIP3 H279522 3.960 9.936 9.470 1.0776 0.9350 -0.5530 7650TIP3 OH279523 8.525 1.133 2.819 0.4423 -0.2799 -0.5275 7650TIP3 H179524 8.439 1.095 2.839 0.2667 -0.5756 -1.7479 7650TIP3 H279525 8.576 1.059 2.787 0.8245 0.0937 -0.7854 7651TIP3 OH279526 9.720 11.848 3.171 0.4057 -0.3559 -0.1936 7651TIP3 H179527 9.676 11.924 3.134 0.4877 -0.1322 0.1686 7651TIP3 H279528 9.792 11.830 3.110 1.9951 1.4426 1.0130 7652TIP3 OH279529 7.328 2.459 8.966 -1.1460 0.2297 0.3461 7652TIP3 H179530 7.283 2.535 9.003 -0.2642 0.4383 1.0092 7652TIP3 H279531 7.384 2.427 9.036 -2.9593 -2.2785 0.7570 7653TIP3 OH279532 4.715 10.042 2.235 -0.0426 0.4087 -0.5856 7653TIP3 H179533 4.710 10.104 2.307 0.5318 1.1023 -1.1288 7653TIP3 H279534 4.738 10.095 2.159 -1.8071 -0.1194 -1.5382 7654TIP3 OH279535 6.933 2.732 3.419 0.7304 0.1656 0.2530 7654TIP3 H179536 6.990 2.746 3.495 0.7413 0.8073 0.1368 7654TIP3 H279537 6.980 2.670 3.364 1.5375 1.0277 -0.0537 7655TIP3 OH279538 0.554 6.716 12.608 0.3121 0.1513 -0.2948 7655TIP3 H179539 0.620 6.785 12.612 0.9368 -0.3168 -1.9310 7655TIP3 H279540 0.538 6.702 12.515 -0.1330 -1.6046 0.0066 7656TIP3 OH279541 7.004 5.937 8.592 -0.5006 0.1997 0.4811 7656TIP3 H179542 7.001 5.987 8.511 -2.9280 -2.1046 -1.0315 7656TIP3 H279543 7.078 5.876 8.580 -0.7889 -0.0648 0.0097 7657TIP3 OH279544 2.431 4.132 3.849 -0.0257 -0.2478 0.1709 7657TIP3 H179545 2.522 4.109 3.826 -0.4695 -1.6419 -0.3438 7657TIP3 H279546 2.427 4.122 3.944 0.4292 0.0780 0.2261 7658TIP3 OH279547 5.363 2.814 3.350 0.2787 -0.6046 0.5703 7658TIP3 H179548 5.321 2.900 3.352 -2.1032 -1.7023 0.3705 7658TIP3 H279549 5.361 2.788 3.258 -3.9104 -3.0112 1.0883 7659TIP3 OH279550 9.199 3.703 10.793 0.1153 -0.5786 0.6484 7659TIP3 H179551 9.237 3.750 10.867 1.6083 -0.4012 -0.2015 7659TIP3 H279552 9.257 3.628 10.780 0.5878 0.0377 -1.0791 7660TIP3 OH279553 8.172 8.980 3.887 -0.6071 -0.6630 0.2138 7660TIP3 H179554 8.156 8.905 3.831 0.5323 -0.5803 -0.2522 7660TIP3 H279555 8.249 8.956 3.938 1.1358 0.9543 -1.4689 7661TIP3 OH279556 8.077 5.591 1.107 0.4107 -0.0559 -0.0814 7661TIP3 H179557 8.046 5.508 1.071 -0.0786 0.1047 -0.0486 7661TIP3 H279558 8.154 5.613 1.056 -0.1935 0.1037 -0.9488 7662TIP3 OH279559 6.042 5.625 1.834 0.3781 0.3740 -0.2409 7662TIP3 H179560 5.985 5.608 1.909 0.8858 -0.1341 0.0353 7662TIP3 H279561 5.988 5.677 1.774 -1.1426 -1.8492 -0.9353 7663TIP3 OH279562 10.260 8.292 12.121 -0.6442 -0.2789 -0.0334 7663TIP3 H179563 10.198 8.356 12.086 0.2727 -0.3448 -1.9140 7663TIP3 H279564 10.214 8.208 12.112 -2.7474 0.0995 4.4417 7664TIP3 OH279565 9.871 9.389 3.886 0.1239 -0.5417 0.1209 7664TIP3 H179566 9.884 9.358 3.797 -0.8401 3.5148 -1.6318 7664TIP3 H279567 9.927 9.466 3.894 -0.2508 -0.4409 2.8754 7665TIP3 OH279568 1.950 7.008 8.240 0.0211 0.5796 -0.6176 7665TIP3 H179569 1.856 6.991 8.234 -0.0869 -0.5348 2.4984 7665TIP3 H279570 1.991 6.923 8.230 0.6373 0.8881 -0.7774 7666TIP3 OH279571 5.346 1.597 10.368 0.0716 0.1540 0.0060 7666TIP3 H179572 5.380 1.510 10.347 2.0911 1.4550 -2.6977 7666TIP3 H279573 5.275 1.611 10.306 1.4201 1.3451 -1.3229 7667TIP3 OH279574 4.779 11.537 9.420 -0.4176 -0.4519 0.0648 7667TIP3 H179575 4.869 11.525 9.449 0.0795 -1.9072 -1.8872 7667TIP3 H279576 4.785 11.601 9.349 -1.2214 0.8587 1.1199 7668TIP3 OH279577 7.012 8.146 3.607 -0.0750 0.4587 -0.3577 7668TIP3 H179578 6.951 8.156 3.680 -0.1616 0.2067 -0.3950 7668TIP3 H279579 7.099 8.157 3.646 -0.1882 4.4669 -0.8482 7669TIP3 OH279580 0.154 6.604 10.245 -0.8596 0.5191 -0.3787 7669TIP3 H179581 0.084 6.669 10.236 -2.6126 -0.8323 2.4066 7669TIP3 H279582 0.128 6.549 10.319 1.1082 -2.6805 -1.8246 7670TIP3 OH279583 5.027 9.431 12.166 0.0305 -0.7402 -0.3206 7670TIP3 H179584 5.100 9.487 12.193 -1.9558 2.3972 -0.9194 7670TIP3 H279585 4.998 9.390 12.248 1.9086 -1.4346 0.0491 7671TIP3 OH279586 10.495 10.585 10.218 -0.2141 -0.1037 0.1648 7671TIP3 H179587 10.518 10.674 10.246 0.3007 0.2736 -1.3733 7671TIP3 H279588 10.537 10.529 10.284 -2.5925 0.7658 2.5971 7672TIP3 OH279589 2.853 3.450 11.298 -0.2117 -0.2372 -0.6502 7672TIP3 H179590 2.831 3.374 11.352 1.0509 -0.6446 -0.6927 7672TIP3 H279591 2.946 3.466 11.315 -1.0954 3.4935 2.1759 7673TIP3 OH279592 5.694 11.205 2.030 -0.1111 0.5812 0.0730 7673TIP3 H179593 5.653 11.189 1.945 -0.3702 -1.1643 0.4900 7673TIP3 H279594 5.632 11.169 2.093 0.2724 1.4863 0.9858 7674TIP3 OH279595 7.652 10.483 0.012 0.5083 0.2548 -0.3534 7674TIP3 H179596 7.723 10.477 -0.052 0.9940 -0.0905 0.2033 7674TIP3 H279597 7.694 10.468 0.096 -0.3997 -1.1390 -0.1092 7675TIP3 OH279598 4.636 6.711 0.885 0.0494 0.0396 -0.1374 7675TIP3 H179599 4.625 6.640 0.947 3.1679 0.0076 0.5436 7675TIP3 H279600 4.653 6.788 0.940 0.6287 0.4735 -0.9043 7676TIP3 OH279601 9.046 3.908 9.846 0.1665 0.2725 -0.3661 7676TIP3 H179602 8.995 3.972 9.796 -0.8433 2.9182 3.5859 7676TIP3 H279603 9.137 3.928 9.824 -0.2424 0.9317 -1.5610 7677TIP3 OH279604 11.330 2.083 1.172 0.2092 -0.3169 -0.3066 7677TIP3 H179605 11.237 2.100 1.183 0.2848 -0.6574 1.0610 7677TIP3 H279606 11.357 2.044 1.255 1.8727 1.0622 -0.1576 7678TIP3 OH279607 7.150 9.460 4.918 0.4318 0.0146 -0.4174 7678TIP3 H179608 7.089 9.470 4.845 -2.4613 -0.9402 1.6877 7678TIP3 H279609 7.133 9.537 4.974 0.2374 -0.8790 0.7907 7679TIP3 OH279610 0.754 6.883 2.415 0.0143 0.3641 0.3133 7679TIP3 H179611 0.738 6.880 2.321 1.0595 -0.5824 0.1392 7679TIP3 H279612 0.829 6.826 2.428 1.3412 2.2524 1.4385 7680TIP3 OH279613 1.431 10.547 4.271 0.6369 0.5262 0.0954 7680TIP3 H179614 1.509 10.522 4.321 2.4347 2.3219 -1.6496 7680TIP3 H279615 1.386 10.610 4.327 1.8723 1.4673 0.0668 7681TIP3 OH279616 4.101 2.609 4.700 -0.3056 -0.2878 0.0274 7681TIP3 H179617 4.125 2.540 4.762 -0.1538 -0.2308 0.0333 7681TIP3 H279618 4.029 2.655 4.742 0.6849 0.6152 0.7921 7682TIP3 OH279619 8.132 0.019 1.063 0.9407 0.1604 -0.3431 7682TIP3 H179620 8.079 0.096 1.081 2.5592 0.8544 1.8642 7682TIP3 H279621 8.088 -0.052 1.111 1.0995 0.3937 0.1577 7683TIP3 OH279622 4.638 2.466 2.023 0.0848 0.4719 0.1129 7683TIP3 H179623 4.732 2.463 2.005 0.2086 2.4804 0.1391 7683TIP3 H279624 4.597 2.433 1.943 0.7998 -2.1097 0.7454 7684TIP3 OH279625 6.836 1.913 8.293 0.5836 -0.4048 -0.3129 7684TIP3 H179626 6.826 1.954 8.207 -2.5336 -0.9114 -0.3279 7684TIP3 H279627 6.893 1.972 8.342 -0.7839 2.0544 -1.4877 7685TIP3 OH279628 7.748 8.043 9.535 0.4921 -0.3797 -0.0678 7685TIP3 H179629 7.792 8.121 9.501 3.2530 -1.3863 0.9492 7685TIP3 H279630 7.671 8.078 9.581 1.1547 1.6610 -0.3806 7686TIP3 OH279631 6.616 10.717 1.868 0.0259 0.2061 0.3571 7686TIP3 H179632 6.712 10.717 1.868 0.0287 0.2186 0.9774 7686TIP3 H279633 6.592 10.640 1.920 -0.3190 -0.7168 -1.0971 7687TIP3 OH279634 6.893 2.108 2.480 -0.5097 0.1171 -0.7332 7687TIP3 H179635 6.898 2.162 2.402 0.2826 -1.3682 -1.7583 7687TIP3 H279636 6.964 2.045 2.471 -1.3738 -1.0929 0.3913 7688TIP3 OH279637 9.817 5.597 8.648 -0.3310 -0.4742 -0.3022 7688TIP3 H179638 9.747 5.632 8.703 1.3627 2.7574 0.0276 7688TIP3 H279639 9.811 5.647 8.567 1.5392 -0.1209 -0.2600 7689TIP3 OH279640 0.864 4.870 1.949 -0.5180 -0.8575 0.0755 7689TIP3 H179641 0.915 4.877 2.030 -1.0712 1.1883 0.2983 7689TIP3 H279642 0.831 4.781 1.949 1.2920 -1.5748 0.9952 7690TIP3 OH279643 3.272 10.391 4.261 -0.2361 0.3930 0.5678 7690TIP3 H179644 3.268 10.435 4.345 0.6293 3.0786 -0.6990 7690TIP3 H279645 3.181 10.368 4.241 -0.4295 -0.4591 2.2449 7691TIP3 OH279646 11.300 9.282 10.700 0.1743 -0.1044 -0.2111 7691TIP3 H179647 11.309 9.376 10.684 -1.1740 0.2119 0.7846 7691TIP3 H279648 11.390 9.249 10.700 0.6858 1.2441 -0.1599 7692TIP3 OH279649 1.712 9.863 0.487 0.4738 -0.1866 0.1943 7692TIP3 H179650 1.729 9.916 0.564 -0.7153 1.2376 -0.4565 7692TIP3 H279651 1.647 9.914 0.437 1.4105 -0.9101 -1.8760 7693TIP3 OH279652 2.695 4.182 11.880 -0.6526 0.0260 0.1965 7693TIP3 H179653 2.639 4.104 11.890 -1.4305 0.6319 0.7110 7693TIP3 H279654 2.644 4.252 11.921 0.4568 0.6138 0.5835 7694TIP3 OH279655 2.841 0.249 12.074 0.7709 -0.3143 0.4815 7694TIP3 H179656 2.924 0.202 12.084 0.9703 0.0755 0.6777 7694TIP3 H279657 2.864 0.341 12.085 0.5238 -0.0872 -0.7890 7695TIP3 OH279658 9.042 11.220 10.980 -0.0963 -0.1642 0.0166 7695TIP3 H179659 8.961 11.169 10.974 -0.1086 -0.1804 0.3337 7695TIP3 H279660 9.047 11.247 11.072 0.7939 -1.0293 0.2329 7696TIP3 OH279661 0.166 5.312 9.464 -0.1680 0.0280 -0.3061 7696TIP3 H179662 0.168 5.343 9.555 -0.7954 0.7939 -0.5404 7696TIP3 H279663 0.073 5.305 9.444 -0.0468 -1.8843 -0.3314 7697TIP3 OH279664 7.766 7.102 10.556 0.3952 0.0792 -0.0537 7697TIP3 H179665 7.734 7.176 10.608 0.4420 1.2273 -1.5904 7697TIP3 H279666 7.858 7.093 10.580 0.0072 -0.5269 1.2963 7698TIP3 OH279667 1.915 10.408 4.138 0.6479 0.2454 -0.5312 7698TIP3 H179668 1.996 10.425 4.186 -0.2281 0.5446 0.8992 7698TIP3 H279669 1.891 10.492 4.101 -1.3783 1.3851 2.9088 7699TIP3 OH279670 3.494 10.355 0.481 0.0208 0.4651 -0.1924 7699TIP3 H179671 3.514 10.435 0.530 1.1651 0.5382 -0.7336 7699TIP3 H279672 3.412 10.375 0.435 -0.4026 0.8359 0.6937 7700TIP3 OH279673 2.880 8.272 8.639 -0.0536 -0.3598 -0.4300 7700TIP3 H179674 2.869 8.293 8.546 -1.0311 0.4792 -0.1429 7700TIP3 H279675 2.907 8.354 8.679 1.1345 -0.8975 -0.0699 7701TIP3 OH279676 8.423 11.890 3.326 -0.2730 -0.2721 -0.4280 7701TIP3 H179677 8.513 11.878 3.296 -0.6429 0.7165 -2.0575 7701TIP3 H279678 8.370 11.881 3.247 -1.7111 -1.6771 0.6264 7702TIP3 OH279679 11.602 2.649 12.193 0.3809 -0.6300 -0.2510 7702TIP3 H179680 11.694 2.671 12.207 0.7853 -1.6537 -1.2007 7702TIP3 H279681 11.565 2.726 12.150 1.7181 -1.5680 -3.3325 7703TIP3 OH279682 3.492 3.133 1.336 -0.1765 -0.2487 0.2058 7703TIP3 H179683 3.416 3.167 1.288 -0.2494 -0.2119 0.3483 7703TIP3 H279684 3.543 3.088 1.269 -1.0214 -1.4783 0.3375 7704TIP3 OH279685 5.626 4.452 4.590 0.4776 0.2033 0.5544 7704TIP3 H179686 5.550 4.490 4.634 0.2055 -0.0509 0.3124 7704TIP3 H279687 5.597 4.364 4.564 0.5431 0.4268 -0.3307 7705TIP3 OH279688 5.739 5.267 12.393 0.2098 -0.2663 -0.0057 7705TIP3 H179689 5.683 5.203 12.348 0.1787 -0.5090 0.3796 7705TIP3 H279690 5.794 5.302 12.323 0.1083 -0.5864 -0.2515 7706TIP3 OH279691 8.809 2.289 12.919 0.2320 -0.6008 -0.1684 7706TIP3 H179692 8.723 2.251 12.903 -0.1147 -1.6620 3.4072 7706TIP3 H279693 8.865 2.251 12.851 -1.7932 -0.8168 -1.8469 7707TIP3 OH279694 3.992 11.821 0.945 0.4655 -0.4031 0.1410 7707TIP3 H179695 4.002 11.820 0.849 -1.6291 0.9102 -0.1471 7707TIP3 H279696 4.082 11.821 0.978 1.2350 -1.2504 -1.7963 7708TIP3 OH279697 11.877 0.059 1.799 0.3683 -0.3346 0.9155 7708TIP3 H179698 11.782 0.073 1.800 0.2887 0.8154 -3.6095 7708TIP3 H279699 11.911 0.122 1.863 -1.7484 2.3943 -0.4599 7709TIP3 OH279700 5.369 7.170 8.635 -0.3824 0.2331 0.1148 7709TIP3 H179701 5.331 7.172 8.548 -1.5713 1.6671 0.6370 7709TIP3 H279702 5.408 7.257 8.647 1.7082 -0.6391 0.2284 7710TIP3 OH279703 4.531 1.373 2.711 -0.2276 -0.4823 0.1677 7710TIP3 H179704 4.483 1.360 2.630 -1.9231 0.5995 0.9289 7710TIP3 H279705 4.476 1.333 2.778 -0.1049 0.8250 1.0848 7711TIP3 OH279706 10.249 0.832 10.302 0.0157 -0.2175 -0.1404 7711TIP3 H179707 10.229 0.756 10.248 1.1613 -1.6899 1.3836 7711TIP3 H279708 10.344 0.827 10.316 0.6929 3.1715 -2.3407 7712TIP3 OH279709 1.533 7.371 10.856 -0.6104 0.0111 -0.4198 7712TIP3 H179710 1.525 7.276 10.846 -4.7302 0.1644 -0.2752 7712TIP3 H279711 1.493 7.407 10.777 1.4493 1.7160 -0.7756 7713TIP3 OH279712 3.992 6.343 3.476 -0.3297 -0.0009 -1.1566 7713TIP3 H179713 4.014 6.370 3.565 -0.6277 -0.4757 -0.9361 7713TIP3 H279714 3.917 6.396 3.452 -0.3690 -0.0104 -1.0527 7714TIP3 OH279715 10.121 9.139 12.706 0.0200 0.1456 0.4255 7714TIP3 H179716 10.202 9.096 12.681 0.0405 -0.8227 1.9953 7714TIP3 H279717 10.135 9.164 12.797 -0.9979 1.0643 0.3440 7715TIP3 OH279718 8.199 0.193 12.550 0.0880 0.1855 -0.2548 7715TIP3 H179719 8.282 0.238 12.564 0.5328 -0.7068 0.0395 7715TIP3 H279720 8.222 0.101 12.542 -0.8639 -0.0667 -0.2479 7716TIP3 OH279721 7.759 0.879 11.978 0.1389 -0.2211 0.3541 7716TIP3 H179722 7.802 0.796 11.998 -1.2299 -1.2734 -0.9329 7716TIP3 H279723 7.667 0.856 11.964 0.2642 0.9352 -3.2822 7717TIP3 OH279724 5.376 4.877 12.686 -0.2693 -0.3047 0.4666 7717TIP3 H179725 5.372 4.781 12.689 -1.2352 -0.2688 0.6768 7717TIP3 H279726 5.457 4.896 12.640 -1.1464 -1.2852 -1.6496 7718TIP3 OH279727 2.675 7.921 11.142 -0.0560 -0.2971 0.1791 7718TIP3 H179728 2.645 8.002 11.101 -0.7699 0.3474 1.8596 7718TIP3 H279729 2.717 7.872 11.072 -1.6606 0.5034 -1.4161 7719TIP3 OH279730 7.404 8.194 3.993 0.2035 0.1570 0.2140 7719TIP3 H179731 7.489 8.149 3.989 0.3662 0.4027 0.8254 7719TIP3 H279732 7.372 8.176 4.081 -0.6685 -0.4419 -0.2142 7720TIP3 OH279733 0.950 11.024 10.494 -0.3251 0.2628 -0.1318 7720TIP3 H179734 0.992 11.094 10.443 -0.5277 2.0406 1.9735 7720TIP3 H279735 1.001 11.020 10.575 -0.9654 -1.3381 0.2218 7721TIP3 OH279736 8.447 10.802 11.496 -0.5508 -0.2979 -0.1824 7721TIP3 H179737 8.499 10.804 11.415 1.0110 -0.6927 0.7594 7721TIP3 H279738 8.371 10.749 11.474 -0.2425 -0.2544 -1.4499 7722TIP3 OH279739 0.983 9.044 2.373 0.3228 0.3334 -0.5814 7722TIP3 H179740 0.930 9.019 2.297 0.9598 -0.2632 -0.8446 7722TIP3 H279741 0.930 9.110 2.419 -1.2556 -1.1865 -0.0899 7723TIP3 OH279742 7.150 11.353 4.255 0.0275 -0.5019 -0.2031 7723TIP3 H179743 7.196 11.415 4.199 -0.1365 -0.8731 -0.7562 7723TIP3 H279744 7.099 11.408 4.315 -0.0433 -0.1060 -0.6248 7724TIP3 OH279745 11.286 10.513 4.056 -0.1782 0.6628 0.7219 7724TIP3 H179746 11.297 10.608 4.064 4.3602 0.2591 2.2089 7724TIP3 H279747 11.375 10.478 4.066 -1.9604 -3.9699 3.3318 7725TIP3 OH279748 11.752 3.818 1.184 0.5297 -0.3847 -0.1321 7725TIP3 H179749 11.716 3.762 1.115 0.8727 -0.9862 0.1634 7725TIP3 H279750 11.828 3.860 1.143 -0.2128 0.5289 -0.6133 7726TIP3 OH279751 10.824 8.979 10.406 -0.2480 -0.3049 -0.3502 7726TIP3 H179752 10.760 9.048 10.388 0.6266 0.6376 0.0561 7726TIP3 H279753 10.876 9.012 10.479 1.4437 -0.5263 -1.3784 7727TIP3 OH279754 6.921 1.266 3.437 -0.5543 0.2024 -0.4107 7727TIP3 H179755 6.833 1.263 3.400 -1.2671 0.3065 1.1770 7727TIP3 H279756 6.979 1.250 3.363 -1.8494 1.2307 -1.6949 7728TIP3 OH279757 5.908 6.406 9.901 0.3308 -0.1508 -0.6125 7728TIP3 H179758 5.818 6.376 9.888 0.3492 0.1942 -1.6475 7728TIP3 H279759 5.959 6.325 9.908 0.0901 -0.3704 -1.2511 7729TIP3 OH279760 4.570 6.328 11.384 0.1405 -0.5904 -0.7835 7729TIP3 H179761 4.657 6.323 11.424 -1.1223 -0.0390 2.3620 7729TIP3 H279762 4.567 6.414 11.342 0.0495 1.0058 2.2076 7730TIP3 OH279763 4.871 4.217 2.620 -0.2341 -0.4562 -0.0216 7730TIP3 H179764 4.837 4.247 2.704 1.0056 1.9702 -0.3103 7730TIP3 H279765 4.798 4.228 2.559 0.0244 1.5914 -0.0109 7731TIP3 OH279766 2.845 1.467 3.122 -0.5140 0.3271 -0.5761 7731TIP3 H179767 2.821 1.482 3.031 -0.7381 0.9791 -0.4136 7731TIP3 H279768 2.762 1.449 3.166 -0.1526 -3.4110 -1.0854 7732TIP3 OH279769 0.234 4.055 10.027 0.0757 -0.3234 -0.0411 7732TIP3 H179770 0.210 4.146 10.011 -2.1245 -0.4236 2.1903 7732TIP3 H279771 0.171 4.004 9.975 -1.4199 -0.5360 1.8663 7733TIP3 OH279772 10.902 11.666 9.358 -0.0634 0.2569 -0.0267 7733TIP3 H179773 10.984 11.617 9.349 -1.1758 -1.6462 -0.3610 7733TIP3 H279774 10.904 11.700 9.447 1.2258 0.5379 -0.1396 7734TIP3 OH279775 5.165 7.881 13.004 0.4048 -0.1472 -0.0128 7734TIP3 H179776 5.081 7.837 12.999 0.7235 -0.8258 0.3816 7734TIP3 H279777 5.172 7.930 12.923 -0.4153 -0.0028 0.0006 7735TIP3 OH279778 8.086 5.053 3.843 -0.7145 -0.1867 0.5601 7735TIP3 H179779 8.121 5.007 3.920 0.3045 0.3944 0.4502 7735TIP3 H279780 8.069 5.142 3.874 3.3845 1.2578 -0.7616 7736TIP3 OH279781 7.755 4.379 10.514 -0.0449 -0.0822 0.3353 7736TIP3 H179782 7.762 4.463 10.470 1.6579 -0.0873 0.5525 7736TIP3 H279783 7.666 4.379 10.552 0.7992 2.8240 2.7121 7737TIP3 OH279784 1.877 10.675 2.056 -0.1463 0.2963 0.1575 7737TIP3 H179785 1.830 10.652 1.976 -0.2081 -0.8204 0.4915 7737TIP3 H279786 1.811 10.671 2.125 0.4100 -1.3733 0.6414 7738TIP3 OH279787 3.431 9.524 1.476 0.4744 0.3679 0.0141 7738TIP3 H179788 3.477 9.553 1.397 -0.4472 0.9463 -0.3219 7738TIP3 H279789 3.339 9.524 1.452 0.2568 -0.4499 0.7850 7739TIP3 OH279790 0.347 0.592 3.113 0.3688 -0.3114 0.1550 7739TIP3 H179791 0.307 0.674 3.143 0.6447 -0.2453 0.3502 7739TIP3 H279792 0.275 0.529 3.112 -0.1517 0.2690 -1.3415 7740TIP3 OH279793 1.592 5.089 12.803 0.4876 0.3244 0.1754 7740TIP3 H179794 1.588 5.010 12.856 1.7156 0.8377 1.0734 7740TIP3 H279795 1.667 5.075 12.745 1.5542 1.3351 1.2469 7741TIP3 OH279796 8.965 7.342 9.514 0.4745 -0.2810 -0.3835 7741TIP3 H179797 8.967 7.289 9.434 -0.4519 -1.0949 0.1024 7741TIP3 H279798 8.980 7.432 9.484 -1.1122 -0.3945 -1.6561 7742TIP3 OH279799 10.985 8.779 1.409 -0.1997 0.3978 -0.2714 7742TIP3 H179800 11.009 8.829 1.331 1.1065 -0.7231 -0.6330 7742TIP3 H279801 11.021 8.691 1.393 -3.5607 -1.1358 -0.2857 7743TIP3 OH279802 3.709 5.337 4.801 -0.0956 0.2895 0.0240 7743TIP3 H179803 3.685 5.423 4.833 0.1377 -0.0936 1.2705 7743TIP3 H279804 3.803 5.343 4.783 -0.7368 1.4951 -3.9150 7744TIP3 OH279805 0.761 5.701 12.333 0.2644 0.4739 0.3284 7744TIP3 H179806 0.690 5.661 12.284 0.3709 -0.7175 1.0945 7744TIP3 H279807 0.720 5.735 12.413 0.4863 0.1203 0.5974 7745TIP3 OH279808 10.311 0.259 11.095 -0.2816 0.4253 0.5006 7745TIP3 H179809 10.373 0.263 11.022 -0.2103 -0.7703 0.4714 7745TIP3 H279810 10.328 0.338 11.145 -1.0020 1.7983 -1.3061 7746TIP3 OH279811 4.514 5.363 8.845 -0.0555 0.6257 -0.1604 7746TIP3 H179812 4.447 5.309 8.805 -0.2103 1.1009 -0.5535 7746TIP3 H279813 4.575 5.300 8.885 -0.9611 0.1979 0.6048 7747TIP3 OH279814 8.813 8.819 9.628 -0.4183 -0.6668 -0.4250 7747TIP3 H179815 8.759 8.792 9.554 -1.0566 -2.8047 0.7295 7747TIP3 H279816 8.859 8.739 9.654 1.3149 0.5013 0.2702 7748TIP3 OH279817 3.013 11.255 5.220 -0.0964 0.0690 0.2236 7748TIP3 H179818 3.059 11.335 5.246 0.5675 -0.2809 0.1578 7748TIP3 H279819 2.926 11.284 5.195 0.0740 0.7463 0.4054 7749TIP3 OH279820 10.631 10.734 4.622 1.0005 0.3037 0.3464 7749TIP3 H179821 10.620 10.641 4.599 0.8285 0.2524 0.6235 7749TIP3 H279822 10.542 10.764 4.642 0.9293 0.7712 -0.6065 7750TIP3 OH279823 4.447 8.606 12.074 0.7724 0.2353 0.0029 7750TIP3 H179824 4.533 8.582 12.039 1.3124 0.8016 0.9124 7750TIP3 H279825 4.463 8.686 12.123 -0.1990 0.0978 0.5537 7751TIP3 OH279826 0.900 6.034 1.452 -0.1943 -0.2987 0.5685 7751TIP3 H179827 0.884 5.957 1.397 2.2253 0.8154 -1.9398 7751TIP3 H279828 0.819 6.085 1.446 -1.0835 -1.6611 0.5694 7752TIP3 OH279829 1.074 4.575 10.813 0.2180 0.2019 0.0476 7752TIP3 H179830 1.006 4.523 10.856 0.6025 -0.5392 -0.2162 7752TIP3 H279831 1.105 4.635 10.880 -0.0467 -0.1000 0.4470 7753TIP3 OH279832 5.207 9.631 2.730 0.6732 0.1256 0.5527 7753TIP3 H179833 5.175 9.568 2.665 -0.5466 -0.1348 1.3541 7753TIP3 H279834 5.290 9.661 2.695 -0.0485 0.1889 -1.2601 7754TIP3 OH279835 11.241 7.112 3.823 -0.0918 -0.1098 0.3234 7754TIP3 H179836 11.312 7.095 3.884 0.4039 2.1718 0.4984 7754TIP3 H279837 11.283 7.156 3.749 -1.1097 0.0071 -0.2076 7755TIP3 OH279838 5.760 5.479 10.918 -0.4978 -0.2526 0.1587 7755TIP3 H179839 5.783 5.396 10.878 0.6783 -0.9675 2.1980 7755TIP3 H279840 5.689 5.458 10.979 0.9192 -0.1369 1.9167 7756TIP3 OH279841 3.303 3.668 8.011 -0.0054 0.1241 0.0952 7756TIP3 H179842 3.237 3.707 7.953 -0.2097 0.5823 0.6200 7756TIP3 H279843 3.253 3.637 8.086 0.0978 -1.5587 -0.4909 7757TIP3 OH279844 4.963 9.186 2.427 -0.2537 -0.0912 -0.0664 7757TIP3 H179845 4.877 9.198 2.467 -0.8416 0.9141 -1.5541 7757TIP3 H279846 4.989 9.097 2.452 -1.2340 -0.0240 1.2818 7758TIP3 OH279847 8.644 4.968 3.077 0.7942 0.0844 -0.0667 7758TIP3 H179848 8.588 5.019 3.135 3.3797 3.8624 -0.5254 7758TIP3 H279849 8.706 4.924 3.136 -0.4602 -1.3514 0.2429 7759TIP3 OH279850 3.014 8.891 11.599 -0.1604 -0.3580 0.1883 7759TIP3 H179851 3.029 8.935 11.515 0.4594 -0.1178 0.4158 7759TIP3 H279852 2.919 8.889 11.609 -0.1990 1.3403 0.3788 7760TIP3 OH279853 3.679 4.542 12.188 -0.1096 0.0328 0.1325 7760TIP3 H179854 3.711 4.632 12.193 0.8158 -0.3377 3.2059 7760TIP3 H279855 3.588 4.547 12.217 -0.2620 0.0228 -0.3271 7761TIP3 OH279856 7.908 10.140 9.613 0.2351 -0.1852 -0.5408 7761TIP3 H179857 7.875 10.084 9.543 1.7514 0.4630 -1.8636 7761TIP3 H279858 7.913 10.227 9.573 1.5988 0.1096 0.2091 7762TIP3 OH279859 8.459 0.147 1.487 -0.3267 -0.5658 0.6305 7762TIP3 H179860 8.409 0.161 1.407 1.7391 0.8656 -0.5050 7762TIP3 H279861 8.544 0.114 1.457 0.2032 -0.8397 2.3045 7763TIP3 OH279862 0.261 5.017 0.103 -0.5095 -0.3802 0.2943 7763TIP3 H179863 0.308 5.097 0.077 -0.0941 -0.9059 -0.6362 7763TIP3 H279864 0.329 4.950 0.104 -1.1279 -1.0440 -0.5148 7764TIP3 OH279865 10.557 4.657 11.290 0.4267 -0.3504 0.9079 7764TIP3 H179866 10.576 4.739 11.336 -1.1590 -0.5566 2.0026 7764TIP3 H279867 10.563 4.590 11.358 -0.7677 -0.8229 0.5659 7765TIP3 OH279868 2.748 0.889 8.824 -0.1040 0.7688 -0.0068 7765TIP3 H179869 2.835 0.850 8.821 -0.7044 -0.6113 -1.6086 7765TIP3 H279870 2.747 0.951 8.750 -0.8615 -0.2037 -0.8455 7766TIP3 OH279871 0.085 1.972 12.896 -0.2993 -0.0880 -0.1358 7766TIP3 H179872 0.050 2.042 12.951 -1.0769 -0.5098 -0.0851 7766TIP3 H279873 0.174 1.959 12.929 -0.3910 0.3889 0.3251 7767TIP3 OH279874 9.526 10.707 0.934 -0.0152 -0.1621 -0.1222 7767TIP3 H179875 9.441 10.682 0.898 -1.8946 2.1624 2.2625 7767TIP3 H279876 9.586 10.700 0.860 -2.4523 -0.9515 -2.1996 7768TIP3 OH279877 2.326 7.042 12.734 0.0863 0.4302 -0.3966 7768TIP3 H179878 2.235 7.066 12.751 0.4975 1.5685 0.3344 7768TIP3 H279879 2.329 6.947 12.745 -1.0669 0.3479 -0.7056 7769TIP3 OH279880 10.262 3.142 2.798 -0.5028 0.7858 -0.5127 7769TIP3 H179881 10.235 3.164 2.888 0.2892 -0.5497 0.0783 7769TIP3 H279882 10.202 3.074 2.771 -1.1334 1.6129 -1.2615 7770TIP3 OH279883 0.468 5.549 2.284 -0.8454 0.2475 -0.0520 7770TIP3 H179884 0.563 5.559 2.276 -1.1676 2.2592 -2.1039 7770TIP3 H279885 0.456 5.503 2.368 1.8113 2.0418 1.4394 7771TIP3 OH279886 2.595 10.407 0.621 0.3805 0.1681 -0.5689 7771TIP3 H179887 2.560 10.495 0.639 1.8116 0.6366 0.0186 7771TIP3 H279888 2.556 10.383 0.536 0.0897 1.4332 -0.8173 7772TIP3 OH279889 0.195 2.420 4.136 -0.1817 0.6105 -0.3166 7772TIP3 H179890 0.109 2.379 4.128 0.4583 -1.2436 1.2780 7772TIP3 H279891 0.190 2.471 4.217 0.3459 0.1000 0.0471 7773TIP3 OH279892 10.992 9.708 12.653 0.5587 -0.2627 -0.8872 7773TIP3 H179893 10.991 9.648 12.578 -0.6770 0.3846 -1.4197 7773TIP3 H279894 11.044 9.662 12.719 2.3421 -0.5215 -2.3780 7774TIP3 OH279895 11.833 2.049 0.788 0.3004 -0.4113 0.2629 7774TIP3 H179896 11.804 2.013 0.704 0.0590 -0.1432 0.2302 7774TIP3 H279897 11.789 1.996 0.854 0.8205 -0.8942 0.2247 7775TIP3 OH279898 9.414 8.806 9.246 0.3231 -0.2974 0.2382 7775TIP3 H179899 9.409 8.894 9.282 -0.8341 -0.5787 0.8167 7775TIP3 H279900 9.499 8.773 9.275 -0.6717 -0.6366 3.1073 7776TIP3 OH279901 4.767 5.240 11.672 -0.6292 0.0482 0.2963 7776TIP3 H179902 4.764 5.300 11.597 -4.2216 1.0022 0.9921 7776TIP3 H279903 4.743 5.155 11.635 -0.6780 0.1548 0.0765 7777TIP3 OH279904 0.624 3.700 1.614 0.6821 0.5021 0.2432 7777TIP3 H179905 0.717 3.682 1.600 0.6027 -0.8822 1.2523 7777TIP3 H279906 0.617 3.722 1.707 -0.3146 -2.2037 0.9104 7778TIP3 OH279907 6.052 0.273 9.837 0.2082 0.3463 0.1853 7778TIP3 H179908 6.132 0.260 9.785 1.0064 2.3718 0.7983 7778TIP3 H279909 6.064 0.217 9.913 0.7920 0.1778 -0.0214 7779TIP3 OH279910 0.875 0.108 9.596 0.0447 0.1552 -0.0356 7779TIP3 H179911 0.831 0.112 9.511 -1.6675 -1.5711 0.6961 7779TIP3 H279912 0.968 0.098 9.574 -0.2669 0.6285 -1.6906 7780TIP3 OH279913 1.566 1.856 2.336 0.2380 -0.1134 -0.5049 7780TIP3 H179914 1.620 1.854 2.415 -1.9619 -0.6441 1.0646 7780TIP3 H279915 1.613 1.915 2.277 2.5411 -0.6106 0.7140 7781TIP3 OH279916 7.255 10.921 12.601 0.0220 0.3063 -0.2967 7781TIP3 H179917 7.230 10.868 12.525 0.8445 -0.2182 -0.2043 7781TIP3 H279918 7.346 10.898 12.618 -0.5738 -0.7460 1.8068 7782TIP3 OH279919 2.008 4.008 12.243 -0.3087 0.1356 -0.2959 7782TIP3 H179920 2.046 4.053 12.168 -2.2162 1.2780 -0.6378 7782TIP3 H279921 1.971 4.077 12.297 1.2161 -0.6383 1.9011 7783TIP3 OH279922 3.310 2.245 1.069 0.3724 -0.2829 0.2082 7783TIP3 H179923 3.322 2.174 1.006 -0.4225 -0.2143 -0.0361 7783TIP3 H279924 3.215 2.251 1.080 0.4826 0.0754 0.9930 7784TIP3 OH279925 5.291 4.028 0.107 -0.3704 -0.2498 -0.4532 7784TIP3 H179926 5.337 4.092 0.053 0.9885 -0.6864 0.1544 7784TIP3 H279927 5.233 3.982 0.046 1.1240 -0.7311 -1.5438 7785TIP3 OH279928 9.185 2.046 4.510 0.2713 0.2554 0.0405 7785TIP3 H179929 9.153 2.081 4.593 0.9818 -1.2643 0.9959 7785TIP3 H279930 9.277 2.071 4.507 -0.0955 1.6474 -1.0770 7786TIP3 OH279931 3.312 8.963 1.506 -0.0584 0.4543 -0.1348 7786TIP3 H179932 3.334 8.882 1.460 0.0101 0.2606 0.2387 7786TIP3 H279933 3.344 9.032 1.448 -2.6876 0.3520 -1.9127 7787TIP3 OH279934 2.131 8.121 11.417 0.3547 -0.0524 -0.0637 7787TIP3 H179935 2.051 8.114 11.470 0.0959 1.4814 -0.2094 7787TIP3 H279936 2.104 8.172 11.341 0.5015 -2.9119 -2.2067 7788TIP3 OH279937 2.214 9.288 4.280 0.1545 0.3559 0.6852 7788TIP3 H179938 2.174 9.356 4.226 -0.4049 -1.4515 -1.2511 7788TIP3 H279939 2.143 9.228 4.302 1.5890 -3.5199 -3.7159 7789TIP3 OH279940 4.453 11.565 12.463 -0.0322 -0.2968 0.1416 7789TIP3 H179941 4.477 11.531 12.377 -1.1350 0.0845 -0.3350 7789TIP3 H279942 4.537 11.586 12.504 0.5196 -0.5634 -0.8063 7790TIP3 OH279943 6.007 3.565 2.191 -0.1600 0.4271 0.6059 7790TIP3 H179944 6.088 3.520 2.165 0.0566 0.2294 1.5814 7790TIP3 H279945 5.984 3.617 2.114 -0.8549 -1.8947 -0.8706 7791TIP3 OH279946 5.830 8.288 11.244 0.9971 -0.5483 0.1304 7791TIP3 H179947 5.754 8.344 11.257 0.9300 -0.0572 -2.0060 7791TIP3 H279948 5.807 8.206 11.288 -1.0181 -0.5936 -0.8896 7792TIP3 OH279949 2.882 4.846 10.089 -0.0074 -0.1450 -0.3201 7792TIP3 H179950 2.839 4.905 10.028 -0.5085 -0.6960 -0.5130 7792TIP3 H279951 2.811 4.808 10.140 0.1834 -1.3996 -0.9421 7793TIP3 OH279952 5.305 2.286 2.965 -0.4303 0.2617 -0.1691 7793TIP3 H179953 5.265 2.224 3.027 -0.3103 0.6727 0.3276 7793TIP3 H279954 5.393 2.250 2.950 -1.4760 -1.5395 -2.5277 7794TIP3 OH279955 4.470 1.629 12.560 -0.2274 -0.5691 0.0217 7794TIP3 H179956 4.427 1.658 12.640 0.3991 -0.8009 0.4527 7794TIP3 H279957 4.522 1.552 12.587 0.8479 0.0017 -0.3575 7795TIP3 OH279958 5.526 1.176 9.843 0.3209 -0.0172 -0.5802 7795TIP3 H179959 5.468 1.209 9.912 -0.7952 -2.0334 -0.4617 7795TIP3 H279960 5.583 1.250 9.822 -0.0757 1.0194 1.6726 7796TIP3 OH279961 7.858 9.585 0.020 0.8283 -0.2251 -0.3886 7796TIP3 H179962 7.847 9.512 0.080 2.4791 -0.9902 -0.9633 7796TIP3 H279963 7.825 9.661 0.068 -1.0478 -1.3363 0.1668 7797TIP3 OH279964 6.128 6.740 10.566 -0.7065 0.2817 -0.4139 7797TIP3 H179965 6.195 6.804 10.589 2.8557 -3.4061 0.5064 7797TIP3 H279966 6.135 6.731 10.471 1.9013 -1.6161 -0.1482 7798TIP3 OH279967 3.248 11.705 4.546 0.2344 -0.7081 0.7035 7798TIP3 H179968 3.319 11.669 4.599 0.8756 1.3858 1.3456 7798TIP3 H279969 3.216 11.780 4.596 -0.3678 0.2397 -1.0180 7799TIP3 OH279970 11.051 2.881 2.565 0.3532 -0.0262 0.4174 7799TIP3 H179971 11.132 2.882 2.615 0.2429 0.7037 0.5823 7799TIP3 H279972 10.994 2.944 2.609 0.4692 1.0959 -0.9748 7800TIP3 OH279973 6.611 7.005 12.586 0.8808 -0.3737 0.3086 7800TIP3 H179974 6.666 7.072 12.626 0.1309 1.3081 -1.3190 7800TIP3 H279975 6.548 6.981 12.654 -0.0961 2.0763 0.3524 7801TIP3 OH279976 2.210 3.953 3.253 0.0791 0.2538 0.2808 7801TIP3 H179977 2.300 3.919 3.257 -0.2522 -0.8469 -0.8379 7801TIP3 H279978 2.171 3.926 3.337 -0.3316 -2.7849 -0.7653 7802TIP3 OH279979 2.651 3.026 2.906 -0.5259 0.2000 -0.0292 7802TIP3 H179980 2.569 3.000 2.862 -0.0748 -1.0436 -0.1747 7802TIP3 H279981 2.720 2.988 2.852 0.0717 -0.6367 1.2720 7803TIP3 OH279982 8.859 11.703 10.371 0.2936 0.0964 0.4520 7803TIP3 H179983 8.824 11.722 10.284 1.3084 1.2973 0.2787 7803TIP3 H279984 8.788 11.658 10.416 -0.6474 0.4461 -0.6284 7804TIP3 OH279985 8.862 6.556 3.696 -0.2027 -0.2342 -0.3102 7804TIP3 H179986 8.924 6.562 3.770 -0.2015 1.4694 -0.3993 7804TIP3 H279987 8.889 6.478 3.648 1.0312 -0.2824 0.4147 7805TIP3 OH279988 2.045 0.131 2.299 -0.5817 0.3271 -0.5887 7805TIP3 H179989 2.033 0.039 2.322 3.1736 -0.1816 -0.1089 7805TIP3 H279990 2.085 0.129 2.212 1.6843 1.2834 0.3508 7806TIP3 OH279991 2.679 6.821 0.064 -0.0639 -0.2540 0.0422 7806TIP3 H179992 2.610 6.772 0.020 0.4963 -1.1441 0.1267 7806TIP3 H279993 2.644 6.910 0.072 -1.0069 -0.5790 -0.3190 7807TIP3 OH279994 1.184 2.777 0.820 -0.0306 0.1706 0.0378 7807TIP3 H179995 1.229 2.693 0.827 1.7516 1.1697 1.6397 7807TIP3 H279996 1.135 2.785 0.902 0.0617 0.8167 0.0361 7808TIP3 OH279997 5.328 10.604 2.185 -0.4992 -1.0647 -0.2024 7808TIP3 H179998 5.416 10.587 2.218 0.1606 0.7170 -0.9182 7808TIP3 H279999 5.307 10.529 2.130 1.4504 -0.5936 -1.6848 7809TIP3 OH280000 7.975 4.052 12.593 -0.1927 0.0063 -0.1907 7809TIP3 H180001 7.883 4.076 12.604 0.2747 1.8023 0.0809 7809TIP3 H280002 7.981 4.026 12.501 -0.7374 1.0333 -0.5308 7810TIP3 OH280003 3.608 2.529 12.669 -0.4829 -0.1906 -0.6668 7810TIP3 H180004 3.623 2.544 12.576 1.2277 -0.2448 -0.4310 7810TIP3 H280005 3.572 2.441 12.674 -4.6730 1.2129 -1.5535 7811TIP3 OH280006 10.414 5.738 8.317 -0.0785 -0.1074 0.1054 7811TIP3 H180007 10.501 5.769 8.342 0.7049 -2.1211 0.0878 7811TIP3 H280008 10.414 5.744 8.221 -0.5482 1.2554 0.1621 7812TIP3 OH280009 0.688 4.649 3.780 0.3533 -0.1129 0.8943 7812TIP3 H180010 0.653 4.703 3.709 -1.1071 0.7724 2.2067 7812TIP3 H280011 0.720 4.713 3.844 0.8277 -0.8680 1.4165 7813TIP3 OH280012 1.267 9.074 10.386 0.0916 0.5683 0.2926 7813TIP3 H180013 1.302 9.161 10.404 2.5715 -0.7745 2.5824 7813TIP3 H280014 1.223 9.048 10.466 0.2167 -0.6503 -0.0103 7814TIP3 OH280015 0.115 8.555 4.726 0.2404 0.2102 -0.6179 7814TIP3 H180016 0.102 8.523 4.636 1.3002 -0.2501 -0.6200 7814TIP3 H280017 0.122 8.650 4.717 -1.7443 0.3820 -0.7564 7815TIP3 OH280018 9.656 5.869 3.212 -0.0538 0.0871 -0.0100 7815TIP3 H180019 9.620 5.783 3.234 -0.2478 -0.3760 -1.9372 7815TIP3 H280020 9.743 5.850 3.175 0.6939 0.8995 1.2570 7816TIP3 OH280021 10.187 10.749 3.875 0.3186 -0.0182 0.0108 7816TIP3 H180022 10.243 10.739 3.952 -0.6488 -1.0554 0.6085 7816TIP3 H280023 10.099 10.733 3.907 -0.1605 0.0401 -1.2198 7817TIP3 OH280024 6.435 3.653 12.415 -0.6576 -0.2059 -0.2812 7817TIP3 H180025 6.347 3.662 12.450 -0.4780 -0.2525 0.1821 7817TIP3 H280026 6.422 3.627 12.324 -1.1383 0.6978 -0.4892 7818TIP3 OH280027 6.118 2.707 3.344 0.1434 0.5577 -0.7848 7818TIP3 H180028 6.036 2.744 3.377 1.1645 0.4455 2.2503 7818TIP3 H280029 6.131 2.750 3.259 -2.6835 1.0535 -1.0635 7819TIP3 OH280030 2.150 7.529 12.054 -0.5689 -0.2823 0.3414 7819TIP3 H180031 2.141 7.561 12.144 -1.9753 1.1479 -0.2635 7819TIP3 H280032 2.230 7.476 12.055 1.0050 1.9470 1.8237 7820TIP3 OH280033 8.844 1.196 11.637 0.2974 -0.1062 -0.0421 7820TIP3 H180034 8.807 1.263 11.695 0.3008 -1.1764 1.2593 7820TIP3 H280035 8.904 1.244 11.580 0.6708 0.9583 1.1859 7821TIP3 OH280036 9.845 5.384 11.635 -0.3658 0.1316 0.1851 7821TIP3 H180037 9.794 5.389 11.716 1.6544 0.2820 1.5013 7821TIP3 H280038 9.841 5.472 11.598 1.8257 1.1559 2.1820 7822TIP3 OH280039 4.161 7.540 9.402 0.1916 -0.1810 -0.2010 7822TIP3 H180040 4.137 7.604 9.469 -0.0130 -0.5391 0.0674 7822TIP3 H280041 4.151 7.588 9.319 -1.3217 -0.2728 -0.0937 7823TIP3 OH280042 2.812 10.370 12.463 0.3853 -0.1859 -0.0189 7823TIP3 H180043 2.724 10.347 12.496 1.0554 -0.2131 1.8859 7823TIP3 H280044 2.796 10.443 12.404 -1.1879 -1.8829 -1.8448 7824TIP3 OH280045 4.649 3.197 2.339 0.5027 0.5535 0.2935 7824TIP3 H180046 4.646 3.101 2.341 1.3121 0.5317 1.3247 7824TIP3 H280047 4.594 3.224 2.413 1.8445 0.8203 1.2139 7825TIP3 OH280048 3.872 4.001 12.001 -0.4783 -0.3439 0.0115 7825TIP3 H180049 3.891 4.016 11.909 -1.2837 0.3649 -0.0531 7825TIP3 H280050 3.921 4.070 12.047 -1.7455 0.6373 -0.0574 7826TIP3 OH280051 6.987 4.454 0.299 0.1025 0.2527 -0.3247 7826TIP3 H180052 7.066 4.491 0.339 -0.7466 -0.2828 2.0642 7826TIP3 H280053 6.941 4.530 0.263 1.9877 0.4870 -2.4393 7827TIP3 OH280054 9.002 0.034 3.654 -0.3693 -0.3284 -0.0582 7827TIP3 H180055 8.950 0.015 3.576 -1.9580 0.4264 0.7518 7827TIP3 H280056 9.050 -0.047 3.672 -1.4398 -1.1417 -0.7374 7828TIP3 OH280057 4.022 1.199 8.712 -0.5772 -0.4189 -0.0030 7828TIP3 H180058 3.951 1.158 8.663 0.0816 -2.5237 0.6998 7828TIP3 H280059 4.023 1.154 8.797 0.1359 1.1647 0.8981 7829TIP3 OH280060 2.088 3.323 7.864 -0.6220 -0.6770 -0.3934 7829TIP3 H180061 2.179 3.334 7.890 -0.4890 -1.0034 -0.7048 7829TIP3 H280062 2.084 3.234 7.829 -0.8048 -0.2719 -1.4311 7830TIP3 OH280063 1.117 2.517 1.526 -0.6587 -0.0878 0.5616 7830TIP3 H180064 1.126 2.607 1.497 1.0294 -0.2342 0.5196 7830TIP3 H280065 1.074 2.523 1.612 -3.7370 0.4755 -0.8808 7831TIP3 OH280066 10.900 9.188 2.111 -0.1166 -0.3458 0.6385 7831TIP3 H180067 10.842 9.180 2.187 -0.9306 -3.3230 -0.1405 7831TIP3 H280068 10.843 9.173 2.036 0.8298 1.6824 -0.5763 7832TIP3 OH280069 5.076 6.262 4.015 0.3721 0.7359 -0.8356 7832TIP3 H180070 4.989 6.300 4.016 -0.3130 -0.7588 -0.2339 7832TIP3 H280071 5.114 6.287 4.100 0.1403 0.5655 -0.6790 7833TIP3 OH280072 1.832 5.369 9.411 0.1697 0.4004 0.1105 7833TIP3 H180073 1.740 5.395 9.418 0.1637 -0.0347 2.7058 7833TIP3 H280074 1.832 5.275 9.432 1.1815 0.3737 0.0530 7834TIP3 OH280075 6.481 2.712 10.299 -0.0098 0.0966 0.7272 7834TIP3 H180076 6.441 2.749 10.378 -1.2664 -3.6978 2.1071 7834TIP3 H280077 6.430 2.634 10.281 1.9316 -0.6277 -2.3366 7835TIP3 OH280078 3.093 6.614 12.475 -1.0707 -0.3142 -0.2042 7835TIP3 H180079 3.064 6.612 12.567 -2.6677 1.2385 -0.6087 7835TIP3 H280080 3.097 6.707 12.454 1.1319 -0.5838 -1.2035 7836TIP3 OH280081 4.863 10.658 8.705 -0.7377 0.1282 -0.4084 7836TIP3 H180082 4.901 10.746 8.707 -1.6874 0.5372 0.1179 7836TIP3 H280083 4.773 10.671 8.676 -1.3813 -0.4756 1.2281 7837TIP3 OH280084 7.154 10.296 1.369 -0.0513 -0.6944 0.6977 7837TIP3 H180085 7.223 10.360 1.384 -1.2697 1.3400 -1.6500 7837TIP3 H280086 7.195 10.228 1.315 -0.2602 1.8038 -2.9988 7838TIP3 OH280087 10.177 11.278 12.679 -0.8126 0.4681 -0.2127 7838TIP3 H180088 10.155 11.189 12.650 -1.3048 0.7585 -0.7499 7838TIP3 H280089 10.093 11.321 12.690 -0.5687 0.9284 -0.1330 7839TIP3 OH280090 5.463 1.946 3.189 -0.2362 -0.4546 0.1537 7839TIP3 H180091 5.515 1.934 3.268 -1.1034 0.0735 0.8190 7839TIP3 H280092 5.522 1.920 3.118 0.4514 -1.2180 0.9808 7840TIP3 OH280093 1.422 6.589 8.375 0.1140 -0.4792 0.2549 7840TIP3 H180094 1.376 6.635 8.304 1.8906 3.6017 1.4698 7840TIP3 H280095 1.507 6.566 8.337 -0.7176 -2.9511 -0.3062 7841TIP3 OH280096 1.142 8.781 5.211 -0.2566 -0.1823 -0.3917 7841TIP3 H180097 1.144 8.874 5.187 -1.4410 -0.1432 -0.3840 7841TIP3 H280098 1.151 8.781 5.306 0.4912 -0.1189 -0.4603 7842TIP3 OH280099 8.990 2.572 12.594 0.1257 -0.0481 -0.3686 7842TIP3 H180100 9.023 2.571 12.684 1.3413 -1.0659 -0.7942 7842TIP3 H280101 9.034 2.647 12.553 -0.4397 0.4255 -0.1361 7843TIP3 OH280102 11.290 10.914 3.352 0.2882 0.0338 -0.1046 7843TIP3 H180103 11.245 10.927 3.268 1.6007 -0.6066 -0.9558 7843TIP3 H280104 11.317 10.822 3.350 -0.1778 -0.1481 1.3092 7844TIP3 OH280105 4.683 2.996 3.941 -0.2113 -0.3769 -0.2417 7844TIP3 H180106 4.775 2.974 3.952 0.8698 1.9290 -3.1718 7844TIP3 H280107 4.684 3.083 3.902 -3.6447 -0.3698 -0.6110 7845TIP3 OH280108 4.572 7.607 1.521 0.5981 0.7220 -0.1901 7845TIP3 H180109 4.639 7.548 1.487 -0.4439 -1.6921 1.6387 7845TIP3 H280110 4.588 7.609 1.615 0.0645 2.7309 -0.0985 7846TIP3 OH280111 6.203 4.022 9.210 0.2552 -0.0998 -0.2665 7846TIP3 H180112 6.292 4.040 9.180 0.0163 0.1026 -0.8494 7846TIP3 H280113 6.181 4.096 9.267 0.3334 0.0141 -0.3875 7847TIP3 OH280114 11.539 4.192 0.864 0.3887 0.9606 -0.1050 7847TIP3 H180115 11.585 4.275 0.876 -0.2851 1.2810 0.2798 7847TIP3 H280116 11.500 4.173 0.950 -0.0917 0.6247 -0.3941 7848TIP3 OH280117 3.631 1.528 0.941 -0.7795 -0.4633 0.1332 7848TIP3 H180118 3.554 1.579 0.964 0.0482 0.4471 0.9665 7848TIP3 H280119 3.657 1.485 1.023 -0.5163 -0.9313 -0.1880 7849TIP3 OH280120 11.456 9.026 12.651 0.1358 -0.3739 -0.5491 7849TIP3 H180121 11.364 9.034 12.677 0.4072 -0.6452 0.5886 7849TIP3 H280122 11.453 8.995 12.561 -0.8857 -0.1501 -0.6065 7850TIP3 OH280123 5.887 7.535 12.487 0.2863 -0.1477 -0.3784 7850TIP3 H180124 5.887 7.629 12.468 -0.9053 -0.1891 -0.6354 7850TIP3 H280125 5.941 7.527 12.566 1.2249 0.6153 -0.9139 7851TIP3 OH280126 8.348 9.746 8.771 0.5164 -0.8504 0.2811 7851TIP3 H180127 8.406 9.708 8.837 1.9185 -0.2252 -0.5299 7851TIP3 H280128 8.383 9.834 8.757 -0.9234 -0.2856 0.0794 7852TIP3 OH280129 7.881 4.851 2.283 0.0290 0.0675 0.1099 7852TIP3 H180130 7.867 4.771 2.233 -0.6938 1.0163 -1.2653 7852TIP3 H280131 7.828 4.840 2.362 -0.4800 -0.5919 -0.3226 7853TIP3 OH280132 4.079 2.355 0.694 0.0540 -0.0075 -0.9224 7853TIP3 H180133 4.172 2.371 0.681 -0.2469 1.3794 -1.5694 7853TIP3 H280134 4.073 2.319 0.782 1.1172 0.7280 -0.5315 7854TIP3 OH280135 1.923 8.097 11.608 0.0895 -0.0185 -0.1464 7854TIP3 H180136 1.971 8.110 11.690 0.5567 0.0806 -0.4321 7854TIP3 H280137 1.834 8.075 11.635 0.0238 0.8524 0.3800 7855TIP3 OH280138 2.159 0.816 12.087 -1.2949 -0.5511 -0.5613 7855TIP3 H180139 2.065 0.813 12.103 -1.0205 0.0602 1.4320 7855TIP3 H280140 2.193 0.877 12.152 0.2919 0.5722 -2.3139 7856TIP3 OH280141 10.412 5.812 10.269 -0.4491 -0.1571 -0.1848 7856TIP3 H180142 10.337 5.836 10.323 -0.7429 -0.2257 -0.5515 7856TIP3 H280143 10.379 5.742 10.213 0.0926 -0.6646 0.1311 7857TIP3 OH280144 4.315 9.052 9.629 -0.2395 -0.1918 0.1257 7857TIP3 H180145 4.324 9.098 9.545 -0.0399 0.9103 0.7278 7857TIP3 H280146 4.221 9.048 9.644 -0.3744 -2.0088 -0.9920 7858TIP3 OH280147 8.695 3.824 0.577 0.4577 0.4750 0.5935 7858TIP3 H180148 8.705 3.841 0.484 1.3081 -0.6003 0.4744 7858TIP3 H280149 8.770 3.769 0.600 -0.7097 -0.7821 1.5272 7859TIP3 OH280150 11.565 9.411 0.633 -0.2682 0.4338 -0.6103 7859TIP3 H180151 11.649 9.443 0.600 0.8687 -0.5963 1.1097 7859TIP3 H280152 11.548 9.465 0.710 -1.1980 0.6297 -0.9452 7860TIP3 OH280153 4.972 3.052 3.430 -0.3213 -0.3735 -0.3339 7860TIP3 H180154 4.972 3.148 3.424 1.5396 -0.3767 -1.1478 7860TIP3 H280155 4.918 3.024 3.355 -1.6551 0.0042 0.4396 7861TIP3 OH280156 10.190 11.047 0.767 0.1140 0.5345 0.0301 7861TIP3 H180157 10.240 11.086 0.839 -0.1701 0.2901 0.3605 7861TIP3 H280158 10.103 11.086 0.774 -0.6754 -1.3178 1.3636 7862TIP3 OH280159 5.876 11.096 0.241 -0.5045 -0.2893 -0.1702 7862TIP3 H180160 5.834 11.176 0.271 2.8283 0.9870 1.6574 7862TIP3 H280161 5.871 11.102 0.145 -0.2051 2.2549 -0.1144 7863TIP3 OH280162 1.265 11.522 2.715 -0.0723 -0.2870 0.4685 7863TIP3 H180163 1.261 11.475 2.798 0.6080 -0.7154 0.2667 7863TIP3 H280164 1.305 11.460 2.654 -1.1688 -0.2198 -0.3570 7864TIP3 OH280165 0.571 9.736 3.970 0.0003 1.3607 0.0917 7864TIP3 H180166 0.568 9.648 3.933 -0.8420 0.2837 2.5429 7864TIP3 H280167 0.664 9.760 3.969 0.0587 1.3447 -2.3985 7865TIP3 OH280168 8.428 8.713 8.303 -0.3229 0.6964 -0.7325 7865TIP3 H180169 8.422 8.630 8.255 1.7732 -0.3734 0.7061 7865TIP3 H280170 8.474 8.771 8.242 -1.0570 0.5637 -1.4326 7866TIP3 OH280171 0.218 8.911 0.466 0.0638 -0.2363 0.1141 7866TIP3 H180172 0.270 8.850 0.518 -1.4822 -1.4124 0.3462 7866TIP3 H280173 0.196 8.982 0.527 0.4888 -0.2763 0.3144 7867TIP3 OH280174 2.798 2.820 2.012 0.3667 0.2231 0.1135 7867TIP3 H180175 2.789 2.894 2.072 0.2045 -0.3404 0.8048 7867TIP3 H280176 2.891 2.818 1.990 0.5337 0.0916 0.8074 7868TIP3 OH280177 1.152 9.554 8.557 0.0730 -0.5921 0.4472 7868TIP3 H180178 1.125 9.596 8.639 -0.3036 -1.3322 0.7133 7868TIP3 H280179 1.244 9.575 8.548 0.3361 -1.2057 1.5119 7869TIP3 OH280180 6.580 2.046 9.530 -0.7321 -0.0211 -0.2170 7869TIP3 H180181 6.545 1.998 9.454 0.6628 0.8781 -1.4955 7869TIP3 H280182 6.575 2.138 9.504 1.2939 0.2148 0.0726 7870TIP3 OH280183 0.116 0.836 4.028 0.0429 -0.3380 0.6541 7870TIP3 H180184 0.183 0.863 4.091 0.5423 -1.9601 0.8582 7870TIP3 H280185 0.163 0.826 3.945 -0.6196 1.8286 -0.0530 7871TIP3 OH280186 2.599 3.844 1.114 -0.3174 0.4231 0.1369 7871TIP3 H180187 2.664 3.805 1.056 -2.8765 -0.8028 -2.1308 7871TIP3 H280188 2.620 3.807 1.200 1.2260 -0.8802 -0.7352 7872TIP3 OH280189 7.312 7.586 11.898 -0.2556 -0.2341 -0.2870 7872TIP3 H180190 7.300 7.641 11.820 0.3644 1.9463 1.0730 7872TIP3 H280191 7.403 7.601 11.924 -0.2130 -1.5747 0.4149 7873TIP3 OH280192 6.359 9.112 3.592 -0.5471 0.0597 0.3441 7873TIP3 H180193 6.378 9.095 3.499 -0.1625 -1.0005 0.6055 7873TIP3 H280194 6.385 9.204 3.605 -1.1965 0.4215 -0.7423 7874TIP3 OH280195 0.461 2.312 2.559 0.7375 -0.3990 -0.1299 7874TIP3 H180196 0.448 2.266 2.476 0.3761 1.7858 -1.3604 7874TIP3 H280197 0.399 2.386 2.556 3.0272 1.6806 0.5487 7875TIP3 OH280198 4.798 2.991 8.075 0.0242 -0.1305 0.1480 7875TIP3 H180199 4.763 3.057 8.015 0.0076 -1.9895 -2.0187 7875TIP3 H280200 4.893 3.000 8.068 0.0506 1.1704 1.6857 7876TIP3 OH280201 0.976 5.368 9.590 0.2242 -0.0291 -0.2215 7876TIP3 H180202 0.939 5.330 9.670 0.8116 0.2016 0.1616 7876TIP3 H280203 0.959 5.302 9.523 -1.3346 0.2755 -0.1711 7877TIP3 OH280204 6.501 7.995 1.423 0.1017 -0.1305 -0.2845 7877TIP3 H180205 6.564 8.030 1.360 0.1510 0.4922 0.1132 7877TIP3 H280206 6.443 8.069 1.444 1.0711 0.1312 1.6434 7878TIP3 OH280207 0.403 7.534 2.096 0.1524 -0.4697 0.0274 7878TIP3 H180208 0.488 7.577 2.088 -0.1512 -0.1316 -1.7918 7878TIP3 H280209 0.390 7.522 2.190 1.2108 1.4741 0.4538 7879TIP3 OH280210 2.199 3.595 3.304 -0.3730 -0.0188 -0.4054 7879TIP3 H180211 2.256 3.668 3.277 -0.4873 0.0071 -0.5787 7879TIP3 H280212 2.147 3.631 3.376 0.1103 -0.1641 0.0252 7880TIP3 OH280213 2.782 5.026 9.461 0.5577 -0.0807 0.4699 7880TIP3 H180214 2.825 5.009 9.544 0.2096 0.7807 0.8401 7880TIP3 H280215 2.743 4.943 9.436 -1.3898 0.1914 2.3617 7881TIP3 OH280216 5.278 3.513 1.459 -0.2866 0.4265 0.1063 7881TIP3 H180217 5.216 3.578 1.424 -0.0802 1.3503 1.3764 7881TIP3 H280218 5.239 3.486 1.542 -0.4875 -1.2972 -0.5200 7882TIP3 OH280219 6.935 5.344 12.295 0.0470 0.1866 -0.3960 7882TIP3 H180220 6.963 5.322 12.206 -1.4948 -2.5350 -0.3015 7882TIP3 H280221 6.955 5.267 12.347 0.0060 1.3512 1.4360 7883TIP3 OH280222 11.364 6.573 1.567 0.2509 -0.0194 0.3448 7883TIP3 H180223 11.437 6.543 1.514 0.2295 -0.4107 0.5310 7883TIP3 H280224 11.402 6.637 1.626 0.1692 0.8367 -0.5127 7884TIP3 OH280225 5.173 1.143 2.850 0.1339 0.2440 -0.0469 7884TIP3 H180226 5.189 1.096 2.768 2.8750 -1.9221 1.5904 7884TIP3 H280227 5.119 1.083 2.901 0.4432 0.5383 0.6308 7885TIP3 OH280228 5.929 5.322 12.833 0.2918 0.4483 0.5460 7885TIP3 H180229 5.943 5.287 12.745 0.6528 1.6335 0.1115 7885TIP3 H280230 5.964 5.411 12.830 0.7760 0.3442 2.0406 7886TIP3 OH280231 1.297 8.520 11.209 0.2359 0.2311 0.3276 7886TIP3 H180232 1.304 8.535 11.115 -2.4637 0.2494 0.0513 7886TIP3 H280233 1.275 8.428 11.218 -1.5772 0.6500 0.7323 7887TIP3 OH280234 8.561 5.404 10.805 -0.1220 0.2558 -0.3814 7887TIP3 H180235 8.618 5.473 10.838 0.8161 -1.3638 1.5947 7887TIP3 H280236 8.473 5.438 10.816 0.3494 1.6584 -0.7578 7888TIP3 OH280237 9.809 6.938 5.049 0.1579 1.0341 0.1441 7888TIP3 H180238 9.735 6.931 5.110 -0.6933 -0.4255 -0.9615 7888TIP3 H280239 9.827 7.032 5.044 -2.2716 1.5574 -0.2471 7889TIP3 OH280240 3.695 7.050 11.658 0.3867 0.1131 -0.4583 7889TIP3 H180241 3.725 6.959 11.657 1.0237 0.3211 -0.4192 7889TIP3 H280242 3.749 7.093 11.592 -1.9766 -0.1737 -2.7690 7890TIP3 OH280243 3.500 2.408 10.159 0.2692 0.2970 -0.4680 7890TIP3 H180244 3.498 2.396 10.254 0.6892 -1.5260 -0.6441 7890TIP3 H280245 3.410 2.430 10.136 0.3407 1.6173 0.4334 7891TIP3 OH280246 4.827 11.090 9.865 0.1554 -0.3848 -0.0351 7891TIP3 H180247 4.847 11.027 9.934 0.1613 -1.0026 -0.5927 7891TIP3 H280248 4.746 11.058 9.825 0.5653 -0.4759 -0.8176 7892TIP3 OH280249 10.875 5.101 9.253 -0.2491 -0.2348 0.3054 7892TIP3 H180250 10.815 5.128 9.323 -0.4808 -1.2362 0.5150 7892TIP3 H280251 10.828 5.120 9.172 -1.1520 -1.5920 0.4719 7893TIP3 OH280252 6.699 2.881 7.685 -0.0525 -0.0803 -1.1533 7893TIP3 H180253 6.607 2.899 7.665 -0.1484 0.8265 0.0031 7893TIP3 H280254 6.734 2.965 7.713 0.6819 -0.7654 0.0702 7894TIP3 OH280255 6.446 5.697 3.188 -1.0312 -0.2987 -0.5218 7894TIP3 H180256 6.464 5.638 3.261 -3.0495 0.8330 0.9752 7894TIP3 H280257 6.352 5.689 3.173 -0.8277 0.2727 -2.3298 7895TIP3 OH280258 10.838 1.112 9.894 -0.6864 -0.0195 0.3587 7895TIP3 H180259 10.868 1.095 9.984 -1.1510 1.6766 0.8819 7895TIP3 H280260 10.911 1.160 9.854 -0.4898 -0.7523 -0.1827 7896TIP3 OH280261 10.546 2.235 8.927 -0.0679 -0.3922 -0.1846 7896TIP3 H180262 10.525 2.159 8.981 -1.5044 0.6586 0.7908 7896TIP3 H280263 10.629 2.267 8.962 -1.6534 1.1302 2.4937 7897TIP3 OH280264 9.469 2.715 0.232 -0.2080 -0.0245 -1.0405 7897TIP3 H180265 9.523 2.647 0.190 -0.4987 -0.3695 -0.8601 7897TIP3 H280266 9.525 2.750 0.301 -1.3066 -2.7311 1.4488 7898TIP3 OH280267 4.264 11.117 1.704 -0.2761 0.3185 0.6326 7898TIP3 H180268 4.203 11.144 1.636 -1.3522 0.3724 1.5990 7898TIP3 H280269 4.327 11.189 1.710 -0.5117 0.5708 0.0993 7899TIP3 OH280270 3.037 7.544 7.850 -0.1285 0.3815 -0.0315 7899TIP3 H180271 3.117 7.543 7.798 -0.4331 2.3331 -0.6242 7899TIP3 H280272 3.067 7.533 7.940 0.6042 -0.8048 -0.3982 7900TIP3 OH280273 6.461 3.712 4.973 -0.1403 -0.4300 -0.1380 7900TIP3 H180274 6.495 3.667 5.050 1.7381 3.4349 1.6175 7900TIP3 H280275 6.403 3.779 5.008 -0.1501 0.7324 -2.1827 7901TIP3 OH280276 9.923 6.091 10.384 0.0141 -0.5536 -0.3092 7901TIP3 H180277 9.968 6.016 10.346 1.0712 -0.5763 0.9255 7901TIP3 H280278 9.922 6.156 10.315 2.3966 -0.3815 -0.2579 7902TIP3 OH280279 5.961 7.882 2.235 0.3499 0.0079 -0.2862 7902TIP3 H180280 5.973 7.953 2.172 -1.3511 0.2995 -0.3271 7902TIP3 H280281 5.891 7.913 2.292 0.0001 -1.3948 0.0720 7903TIP3 OH280282 2.832 7.693 12.085 -0.2891 0.2514 0.1387 7903TIP3 H180283 2.889 7.753 12.134 -0.2064 0.2052 0.0992 7903TIP3 H280284 2.884 7.613 12.075 -1.5797 -1.1285 3.1484 7904TIP3 OH280285 1.150 8.771 8.868 -0.0471 -0.2604 -0.2300 7904TIP3 H180286 1.105 8.768 8.784 -2.9031 -1.3791 1.1862 7904TIP3 H280287 1.104 8.839 8.917 2.0605 0.9074 0.2501 7905TIP3 OH280288 7.271 10.895 1.261 0.6813 -0.0372 0.1057 7905TIP3 H180289 7.365 10.899 1.279 0.9194 0.7481 -1.1289 7905TIP3 H280290 7.265 10.916 1.167 -0.6969 -0.4357 0.0962 7906TIP3 OH280291 2.379 0.512 1.566 0.2034 0.1377 -0.5350 7906TIP3 H180292 2.284 0.518 1.567 0.1784 -0.2145 -1.0851 7906TIP3 H280293 2.405 0.542 1.479 0.6669 1.2410 -0.0457 7907TIP3 OH280294 6.491 9.271 9.528 0.2661 0.3598 0.0242 7907TIP3 H180295 6.485 9.265 9.432 0.2977 0.5728 0.0092 7907TIP3 H280296 6.541 9.193 9.553 3.1530 1.9472 -0.4187 7908TIP3 OH280297 7.417 7.490 10.788 -0.2827 0.3336 0.1953 7908TIP3 H180298 7.510 7.496 10.767 0.6546 -1.6602 3.1074 7908TIP3 H280299 7.415 7.474 10.883 -3.5715 -0.1636 0.1512 7909TIP3 OH280300 7.274 8.216 3.352 0.1632 0.0651 -0.1013 7909TIP3 H180301 7.359 8.189 3.317 0.7032 -0.0957 1.2542 7909TIP3 H280302 7.220 8.137 3.344 0.4917 -0.1829 0.0552 7910TIP3 OH280303 2.507 1.873 1.866 -0.0202 0.2434 0.3662 7910TIP3 H180304 2.450 1.949 1.881 -0.1117 0.4810 -1.0447 7910TIP3 H280305 2.526 1.876 1.772 1.1713 -0.6545 0.5633 7911TIP3 OH280306 8.464 4.054 8.913 1.1696 0.0270 0.1558 7911TIP3 H180307 8.384 4.048 8.861 0.4642 2.9749 0.7543 7911TIP3 H280308 8.529 4.005 8.862 -1.0620 -3.0128 -0.0493 7912TIP3 OH280309 5.063 8.481 12.081 0.0949 -0.6480 0.0058 7912TIP3 H180310 5.152 8.480 12.117 -0.4053 0.6979 1.3735 7912TIP3 H280311 5.007 8.462 12.155 -0.8872 0.6590 -0.3642 7913TIP3 OH280312 2.526 6.227 4.162 -0.2060 -0.1547 -0.4373 7913TIP3 H180313 2.510 6.258 4.251 0.3415 0.1556 -0.4420 7913TIP3 H280314 2.482 6.292 4.106 -0.8420 -0.5337 -0.3919 7914TIP3 OH280315 1.459 2.284 0.928 0.7819 -0.4353 0.5294 7914TIP3 H180316 1.473 2.278 1.023 -1.7095 1.4792 1.1197 7914TIP3 H280317 1.388 2.222 0.910 0.1636 0.3523 0.2115 7915TIP3 OH280318 6.277 5.964 0.383 0.1935 0.8883 0.0588 7915TIP3 H180319 6.285 6.027 0.312 -1.2470 1.8390 0.6711 7915TIP3 H280320 6.246 6.016 0.458 1.1402 -0.1657 1.2426 7916TIP3 OH280321 2.089 3.863 8.001 0.1928 -0.3786 -0.2753 7916TIP3 H180322 2.183 3.860 7.987 0.3116 1.1342 0.0567 7916TIP3 H280323 2.058 3.777 7.971 1.4725 -0.3490 -1.8229 7917TIP3 OH280324 1.457 11.531 10.681 -0.1090 -0.2988 0.2577 7917TIP3 H180325 1.362 11.536 10.671 -0.3419 -1.9874 1.2991 7917TIP3 H280326 1.477 11.438 10.674 1.4392 0.0115 0.3388 7918TIP3 OH280327 3.535 10.955 12.759 0.2807 0.0070 -0.2383 7918TIP3 H180328 3.557 11.017 12.829 -0.0750 0.8963 -0.8839 7918TIP3 H280329 3.444 10.931 12.776 0.1838 0.2489 -0.4059 7919TIP3 OH280330 6.745 10.538 9.523 0.0139 -0.0685 -0.1665 7919TIP3 H180331 6.798 10.541 9.442 -2.3833 -1.2896 -1.9065 7919TIP3 H280332 6.760 10.450 9.558 -0.3835 -0.2084 -0.3407 7920TIP3 OH280333 6.964 3.999 12.379 -0.0827 0.2584 -0.6175 7920TIP3 H180334 7.056 4.019 12.399 -0.4236 0.6723 0.5767 7920TIP3 H280335 6.969 3.939 12.305 1.3184 -2.3171 1.4096 7921TIP3 OH280336 0.124 7.848 9.019 -0.2775 0.7187 -0.1214 7921TIP3 H180337 0.197 7.862 8.958 1.3056 -0.5462 1.3692 7921TIP3 H280338 0.106 7.935 9.054 2.0033 0.7967 1.0325 7922TIP3 OH280339 6.226 5.564 10.855 0.2586 0.2176 0.2931 7922TIP3 H180340 6.149 5.617 10.835 -0.2030 -0.3073 0.6704 7922TIP3 H280341 6.255 5.596 10.941 0.0184 -0.0902 0.4909 7923TIP3 OH280342 11.857 4.266 8.405 0.4134 -0.7506 -0.6273 7923TIP3 H180343 11.853 4.244 8.312 0.5149 -0.5871 -0.6704 7923TIP3 H280344 11.826 4.356 8.411 -1.5443 -1.4051 -0.2560 7924TIP3 OH280345 5.245 2.781 2.537 0.0952 0.4369 0.0627 7924TIP3 H180346 5.313 2.789 2.470 0.5340 1.5998 0.6173 7924TIP3 H280347 5.199 2.866 2.536 -1.3474 -0.3206 -0.2900 7925TIP3 OH280348 3.261 4.729 12.096 0.1485 0.0171 -0.4109 7925TIP3 H180349 3.348 4.753 12.129 0.8163 0.3355 -2.3139 7925TIP3 H280350 3.216 4.813 12.083 -0.3612 -0.1350 0.2953 7926TIP3 OH280351 10.401 1.885 0.131 0.4600 -0.7416 -0.0997 7926TIP3 H180352 10.416 1.913 0.221 -0.1955 0.2389 -0.2856 7926TIP3 H280353 10.373 1.964 0.085 -0.1729 -1.4325 -0.9456 7927TIP3 OH280354 1.842 0.946 11.026 0.0900 0.1093 0.5114 7927TIP3 H180355 1.843 1.014 11.094 -0.0453 -0.8675 1.5086 7927TIP3 H280356 1.931 0.911 11.028 -0.1005 -0.3693 0.6514 7928TIP3 OH280357 4.264 1.930 9.142 -0.3795 -0.2333 -0.0022 7928TIP3 H180358 4.310 1.847 9.134 -0.2089 -0.0665 -0.8812 7928TIP3 H280359 4.300 1.971 9.220 0.0249 -0.6855 0.0480 7929TIP3 OH280360 6.202 7.863 2.788 -0.4317 0.5220 -0.3626 7929TIP3 H180361 6.187 7.775 2.823 -0.2344 0.6118 -0.0507 7929TIP3 H280362 6.258 7.849 2.712 0.8470 0.5054 0.5645 7930TIP3 OH280363 9.906 0.918 9.115 0.1287 -0.1294 0.0577 7930TIP3 H180364 9.886 0.870 9.195 -1.2804 0.3607 0.0248 7930TIP3 H280365 9.831 0.903 9.058 0.7705 0.1369 -0.8950 7931TIP3 OH280366 1.302 6.220 9.682 -0.1081 -0.0363 -0.0801 7931TIP3 H180367 1.322 6.150 9.621 -0.3375 1.7264 -2.3052 7931TIP3 H280368 1.386 6.242 9.723 0.0469 -1.2226 0.2890 7932TIP3 OH280369 8.015 7.723 3.735 -0.0626 -0.1533 0.5816 7932TIP3 H180370 8.107 7.705 3.756 -0.0886 -0.1183 0.7273 7932TIP3 H280371 7.968 7.708 3.818 -0.5183 -2.4767 -0.0219 7933TIP3 OH280372 1.068 6.880 4.705 0.3114 0.3612 0.7857 7933TIP3 H180373 1.047 6.968 4.673 1.5361 0.2073 -0.5464 7933TIP3 H280374 1.139 6.894 4.768 1.4777 0.2337 -0.4685 7934TIP3 OH280375 3.396 9.252 2.107 -0.3074 -0.7906 -0.2266 7934TIP3 H180376 3.328 9.212 2.162 -0.9137 0.8446 0.2990 7934TIP3 H280377 3.478 9.214 2.138 -0.4882 0.9326 2.7580 7935TIP3 OH280378 8.801 0.453 11.735 -0.0678 -0.3426 -0.2289 7935TIP3 H180379 8.817 0.409 11.652 0.1560 0.8617 -0.8350 7935TIP3 H280380 8.734 0.398 11.778 -0.8571 -0.4940 -1.5913 7936TIP3 OH280381 3.670 1.404 9.224 0.2487 -0.1681 0.4170 7936TIP3 H180382 3.761 1.393 9.197 0.3056 0.5928 0.2899 7936TIP3 H280383 3.671 1.480 9.281 0.2118 -1.9689 2.9906 7937TIP3 OH280384 5.145 7.342 11.039 -0.0059 -0.2321 -0.3253 7937TIP3 H180385 5.194 7.326 10.958 1.3092 -1.4538 0.6496 7937TIP3 H280386 5.055 7.316 11.018 0.0448 0.6123 -1.7219 7938TIP3 OH280387 1.137 6.692 2.573 -0.2382 0.0046 0.3469 7938TIP3 H180388 1.143 6.615 2.630 0.4095 0.0616 0.3626 7938TIP3 H280389 1.157 6.766 2.631 2.3336 -0.0790 -0.3033 7939TIP3 OH280390 9.525 11.054 12.162 -0.2543 -0.2833 0.0618 7939TIP3 H180391 9.578 10.992 12.111 -1.8580 0.0106 -2.0814 7939TIP3 H280392 9.535 11.138 12.116 -0.9696 0.2361 0.8182 7940TIP3 OH280393 4.076 1.830 8.958 -0.9694 0.0196 0.6437 7940TIP3 H180394 4.135 1.899 8.985 0.6785 -1.2167 0.3609 7940TIP3 H280395 4.084 1.763 9.027 -1.5363 -0.4449 0.2734 7941TIP3 OH280396 7.024 5.606 10.409 -0.1656 0.2404 0.1374 7941TIP3 H180397 7.025 5.512 10.425 -1.6166 0.3288 0.8749 7941TIP3 H280398 6.942 5.636 10.448 0.0568 1.7397 -0.4966 7942TIP3 OH280399 0.898 7.272 2.987 0.3559 0.7302 0.3145 7942TIP3 H180400 0.982 7.293 3.027 1.5754 -1.9192 -0.6756 7942TIP3 H280401 0.916 7.270 2.893 -0.4865 -1.0872 0.1610 7943TIP3 OH280402 0.832 11.690 2.232 0.0747 -0.1246 -0.1988 7943TIP3 H180403 0.864 11.626 2.168 -0.0884 -1.2679 0.8310 7943TIP3 H280404 0.907 11.706 2.289 -0.1306 -0.0418 0.0473 7944TIP3 OH280405 2.929 0.691 4.804 0.2244 -0.3139 0.0746 7944TIP3 H180406 3.024 0.692 4.816 0.6888 -1.4623 -2.6713 7944TIP3 H280407 2.904 0.783 4.797 1.2481 -0.0204 0.1341 7945TIP3 OH280408 10.149 6.861 1.111 -0.8408 0.2158 0.2119 7945TIP3 H180409 10.121 6.900 1.194 0.0334 -1.3811 1.2927 7945TIP3 H280410 10.240 6.837 1.125 -0.6582 -0.0397 -1.2411 7946TIP3 OH280411 6.562 6.172 11.160 0.1995 -0.5360 -0.3773 7946TIP3 H180412 6.515 6.202 11.238 -0.8087 1.3100 -1.5998 7946TIP3 H280413 6.508 6.102 11.125 -1.5575 1.2848 -1.5320 7947TIP3 OH280414 1.446 4.800 1.345 0.0908 -0.0738 -0.0607 7947TIP3 H180415 1.501 4.726 1.372 -1.2553 -1.5479 -1.1840 7947TIP3 H280416 1.374 4.801 1.408 0.4198 0.6818 0.3119 7948TIP3 OH280417 5.992 5.197 3.682 -0.2877 -0.6888 0.4206 7948TIP3 H180418 6.021 5.149 3.605 0.1686 -0.3922 0.4035 7948TIP3 H280419 5.908 5.158 3.705 -0.0279 -1.3426 0.2744 7949TIP3 OH280420 3.429 8.212 10.100 -0.4649 0.0858 0.0104 7949TIP3 H180421 3.383 8.275 10.156 -1.7274 -0.7837 -0.0096 7949TIP3 H280422 3.511 8.194 10.146 -0.8853 0.4051 0.9081 7950TIP3 OH280423 3.229 5.019 8.804 0.3061 -0.1698 -0.6154 7950TIP3 H180424 3.210 5.025 8.710 0.1119 -2.3882 -0.7769 7950TIP3 H280425 3.219 4.926 8.824 2.7519 -0.1606 1.0959 7951TIP3 OH280426 1.298 2.366 3.025 -0.0381 -0.1808 0.5511 7951TIP3 H180427 1.299 2.447 3.077 -1.4513 1.2948 -1.5219 7951TIP3 H280428 1.218 2.321 3.052 -0.0884 -0.0763 0.5772 7952TIP3 OH280429 1.875 5.361 4.048 -0.1794 0.0660 -0.3889 7952TIP3 H180430 1.929 5.341 3.971 1.5086 2.6195 0.0064 7952TIP3 H280431 1.928 5.333 4.123 -0.0889 1.1254 -0.0444 7953TIP3 OH280432 5.175 2.340 2.160 -0.2408 -0.2532 -0.2232 7953TIP3 H180433 5.109 2.378 2.102 -0.0428 -0.3581 -0.5187 7953TIP3 H280434 5.149 2.248 2.168 -0.7416 -0.0519 0.5217 7954TIP3 OH280435 0.168 4.083 1.633 0.2629 0.7934 0.0599 7954TIP3 H180436 0.232 4.020 1.664 -1.5796 -0.7341 1.0006 7954TIP3 H280437 0.089 4.031 1.616 -1.6702 2.9073 1.8871 7955TIP3 OH280438 3.631 9.675 11.740 0.4241 -0.2093 0.0058 7955TIP3 H180439 3.611 9.649 11.830 0.3641 1.5785 0.5442 7955TIP3 H280440 3.679 9.757 11.749 -0.0789 0.2950 -1.6196 7956TIP3 OH280441 2.322 7.722 3.408 0.4734 0.7117 0.5388 7956TIP3 H180442 2.241 7.672 3.417 -0.6110 2.6067 2.1496 7956TIP3 H280443 2.389 7.657 3.388 -1.3350 -0.9755 -0.3196 7957TIP3 OH280444 8.372 2.638 0.742 -0.0737 -0.6098 -0.7533 7957TIP3 H180445 8.314 2.709 0.767 1.0567 -0.3513 1.3723 7957TIP3 H280446 8.349 2.566 0.801 -0.9160 -1.9449 -2.5829 7958TIP3 OH280447 9.198 6.763 3.669 -0.5627 0.3711 0.0547 7958TIP3 H180448 9.241 6.834 3.620 -0.2001 0.9972 1.2415 7958TIP3 H280449 9.170 6.804 3.751 -0.9511 -0.7077 0.4768 7959TIP3 OH280450 11.771 0.793 2.990 0.3419 0.3402 0.1124 7959TIP3 H180451 11.687 0.747 2.989 -0.5150 1.8376 0.0746 7959TIP3 H280452 11.835 0.725 3.009 -1.1896 -0.3858 3.4292 7960TIP3 OH280453 4.287 3.620 11.253 0.3224 0.4281 -0.0068 7960TIP3 H180454 4.282 3.637 11.158 -0.7846 1.3598 0.1971 7960TIP3 H280455 4.360 3.674 11.282 0.5511 0.2816 -0.2967 7961TIP3 OH280456 1.918 0.966 12.684 0.1402 0.0585 0.3717 7961TIP3 H180457 1.960 0.889 12.722 0.2400 -1.7491 -2.9812 7961TIP3 H280458 1.988 1.030 12.675 0.1888 0.4188 2.6403 7962TIP3 OH280459 3.060 8.316 12.200 0.6446 0.3984 0.5676 7962TIP3 H180460 3.053 8.237 12.255 1.5331 1.5238 2.3847 7962TIP3 H280461 3.135 8.298 12.143 0.2333 -0.4492 0.2624 7963TIP3 OH280462 3.617 5.359 2.786 0.4675 0.1287 -0.4379 7963TIP3 H180463 3.610 5.441 2.836 0.9952 -0.0389 -0.0797 7963TIP3 H280464 3.697 5.318 2.818 0.7661 -0.0313 -1.3593 7964TIP3 OH280465 2.902 4.678 9.824 0.5147 0.3084 0.0365 7964TIP3 H180466 2.835 4.690 9.756 -1.1333 0.8734 1.6814 7964TIP3 H280467 2.915 4.766 9.860 1.7265 0.1003 0.1354 7965TIP3 OH280468 0.676 7.107 3.630 -0.0057 0.5970 0.5655 7965TIP3 H180469 0.583 7.101 3.655 -0.2852 -0.7822 -0.7184 7965TIP3 H280470 0.675 7.146 3.543 0.6611 0.8643 0.6706 7966TIP3 OH280471 9.730 5.000 9.519 -0.1414 -0.0479 -0.3791 7966TIP3 H180472 9.755 4.923 9.468 1.2944 -0.2238 0.5340 7966TIP3 H280473 9.677 5.052 9.459 -0.2513 -1.2374 -1.3582 7967TIP3 OH280474 3.667 0.833 10.871 -0.0824 -0.4538 -0.4672 7967TIP3 H180475 3.594 0.878 10.829 0.3169 -0.4692 -1.2100 7967TIP3 H280476 3.652 0.843 10.964 -1.7054 -1.5225 -0.5642 7968TIP3 OH280477 3.505 7.053 2.268 0.6903 -0.3331 -0.0130 7968TIP3 H180478 3.568 7.042 2.197 0.3314 -0.1380 -0.3716 7968TIP3 H280479 3.486 7.147 2.269 0.9527 -0.2866 0.5697 7969TIP3 OH280480 6.754 10.419 11.137 -0.0501 0.3608 0.1979 7969TIP3 H180481 6.828 10.462 11.093 -0.3021 0.0991 -0.4976 7969TIP3 H280482 6.786 10.330 11.156 0.3209 0.6974 1.2485 7970TIP3 OH280483 5.168 5.325 4.865 0.4054 0.1281 -0.9125 7970TIP3 H180484 5.137 5.381 4.936 0.4389 0.4555 -1.1577 7970TIP3 H280485 5.258 5.304 4.888 0.9236 1.4841 -1.6245 7971TIP3 OH280486 4.837 1.247 12.676 0.0182 -0.1392 0.3193 7971TIP3 H180487 4.802 1.254 12.765 0.7504 1.5386 0.5079 7971TIP3 H280488 4.801 1.324 12.630 1.5050 0.3156 -0.1503 7972TIP3 OH280489 8.459 7.925 0.304 -0.0958 -0.1874 0.2962 7972TIP3 H180490 8.388 7.966 0.354 -1.3961 -1.4948 -0.4116 7972TIP3 H280491 8.464 7.836 0.339 1.2233 -0.1168 0.3376 7973TIP3 OH280492 1.187 6.273 2.352 0.3873 0.3150 -0.3098 7973TIP3 H180493 1.169 6.338 2.284 0.5162 0.2236 -0.4325 7973TIP3 H280494 1.261 6.310 2.401 1.5922 -0.5071 -1.4300 7974TIP3 OH280495 1.068 6.507 3.477 -0.1409 -0.1633 -0.1364 7974TIP3 H180496 1.097 6.444 3.543 -0.9850 0.6077 0.9883 7974TIP3 H280497 1.055 6.454 3.398 2.9288 -0.7940 -0.3626 7975TIP3 OH280498 4.664 4.693 0.011 -0.0408 0.5108 0.9865 7975TIP3 H180499 4.657 4.778 0.054 0.7029 0.4190 1.2935 7975TIP3 H280500 4.745 4.698 -0.039 -0.1018 0.0489 0.8389 7976TIP3 OH280501 6.704 5.703 12.680 -0.1356 0.5557 -0.2976 7976TIP3 H180502 6.614 5.729 12.660 0.1752 0.7015 -1.5898 7976TIP3 H280503 6.758 5.775 12.649 0.5515 -0.4167 -1.4674 7977TIP3 OH280504 9.739 10.956 5.053 -0.2788 -0.1179 0.0421 7977TIP3 H180505 9.658 10.994 5.018 0.0606 -0.6225 -1.3883 7977TIP3 H280506 9.756 10.881 4.995 1.2922 0.0737 0.2153 7978TIP3 OH280507 7.478 6.099 9.248 -0.1527 -0.7552 -0.5339 7978TIP3 H180508 7.425 6.042 9.303 -1.0976 0.2923 -0.3191 7978TIP3 H280509 7.458 6.072 9.158 -0.1042 -1.1713 -0.4205 7979TIP3 OH280510 1.961 6.270 4.250 0.3563 0.1587 -0.1977 7979TIP3 H180511 1.997 6.272 4.338 0.1640 1.6492 -0.1344 7979TIP3 H280512 2.034 6.294 4.193 0.3681 -0.3784 -0.4196 7980TIP3 OH280513 4.066 4.835 0.708 0.1245 0.0864 -0.2605 7980TIP3 H180514 4.054 4.922 0.745 1.4915 0.0765 0.2518 7980TIP3 H280515 4.126 4.848 0.635 -0.2269 -0.3387 -0.6374 7981TIP3 OH280516 11.104 2.690 4.195 -0.0264 0.3562 0.5454 7981TIP3 H180517 11.025 2.665 4.242 1.2628 -0.5303 2.3381 7981TIP3 H280518 11.114 2.783 4.213 -0.3638 0.3579 0.7375 7982TIP3 OH280519 0.231 0.693 1.996 -0.1719 0.2965 -1.5322 7982TIP3 H180520 0.265 0.781 1.976 1.8798 -0.0494 0.0809 7982TIP3 H280521 0.308 0.636 1.991 -0.8887 -0.9165 0.2234 7983TIP3 OH280522 5.879 4.502 8.573 0.3257 1.6046 0.6233 7983TIP3 H180523 5.890 4.413 8.607 -0.2061 1.6645 0.9555 7983TIP3 H280524 5.942 4.555 8.621 0.6714 1.4052 0.3975 7984TIP3 OH280525 1.351 6.944 9.267 0.6162 -0.1922 0.3047 7984TIP3 H180526 1.343 6.878 9.199 -0.3663 -1.3685 1.5053 7984TIP3 H280527 1.287 6.918 9.333 0.6322 1.6339 1.0936 7985TIP3 OH280528 11.450 10.635 11.837 0.0432 -0.5112 0.2330 7985TIP3 H180529 11.455 10.542 11.860 -2.0449 -0.2418 2.1123 7985TIP3 H280530 11.393 10.639 11.760 -0.1577 -0.7760 0.3680 7986TIP3 OH280531 11.110 6.107 1.563 -0.0907 -0.5792 -0.2163 7986TIP3 H180532 11.206 6.096 1.563 -0.1720 -1.3513 0.6644 7986TIP3 H280533 11.097 6.199 1.539 0.8515 -0.6009 -0.8696 7987TIP3 OH280534 3.461 7.934 2.693 -0.2028 -0.1352 -0.2734 7987TIP3 H180535 3.468 7.862 2.755 1.2904 -0.2670 -0.5583 7987TIP3 H280536 3.522 8.000 2.727 -1.0611 0.7209 -0.3786 7988TIP3 OH280537 11.539 2.678 1.714 0.2256 -0.2731 0.3696 7988TIP3 H180538 11.477 2.607 1.697 0.1828 0.0641 -1.0059 7988TIP3 H280539 11.504 2.753 1.664 1.0216 0.2972 0.6484 7989TIP3 OH280540 11.610 4.680 12.382 0.2497 -0.0463 0.0139 7989TIP3 H180541 11.542 4.706 12.444 0.9369 1.5647 0.1355 7989TIP3 H280542 11.570 4.610 12.330 0.1273 -2.5664 3.1806 7990TIP3 OH280543 5.326 9.180 4.338 -0.2823 0.3668 0.0915 7990TIP3 H180544 5.408 9.140 4.310 -1.2018 -0.5187 -1.5065 7990TIP3 H280545 5.352 9.257 4.389 1.5216 0.2388 -0.5840 7991TIP3 OH280546 10.013 3.574 1.905 0.3518 -0.2702 -0.0637 7991TIP3 H180547 10.039 3.484 1.926 -1.1925 -0.4991 1.0293 7991TIP3 H280548 10.019 3.579 1.810 1.0734 -1.3374 -0.0866 7992TIP3 OH280549 7.162 1.775 12.504 0.4832 0.6602 0.4326 7992TIP3 H180550 7.240 1.724 12.486 -0.3838 -0.3326 -0.7236 7992TIP3 H280551 7.090 1.712 12.500 -0.3690 1.4759 1.8028 7993TIP3 OH280552 0.154 5.412 10.462 0.0804 -0.4382 -0.0048 7993TIP3 H180553 0.195 5.356 10.528 -2.0848 0.7751 2.5530 7993TIP3 H280554 0.062 5.388 10.464 -0.4940 1.5524 -0.5590 7994TIP3 OH280555 0.701 2.023 11.999 -0.2413 0.1065 -0.7284 7994TIP3 H180556 0.776 1.983 11.955 -0.5557 -2.1154 0.6002 7994TIP3 H280557 0.642 2.049 11.928 1.3066 0.9878 -1.7529 7995TIP3 OH280558 10.428 8.185 1.153 0.2101 -0.2335 0.1480 7995TIP3 H180559 10.426 8.225 1.066 -0.4162 0.8204 0.6292 7995TIP3 H280560 10.518 8.197 1.182 -0.0417 1.1731 0.4173 7996TIP3 OH280561 5.523 2.143 12.517 0.0355 -0.0791 0.6385 7996TIP3 H180562 5.497 2.221 12.467 1.2730 0.4014 0.7054 7996TIP3 H280563 5.602 2.170 12.564 0.3743 -1.3202 0.8170 7997TIP3 OH280564 1.424 2.330 9.441 0.0770 0.0544 -0.1804 7997TIP3 H180565 1.462 2.308 9.526 -1.2282 -0.7271 0.2289 7997TIP3 H280566 1.477 2.403 9.409 0.1068 0.8928 1.6726 7998TIP3 OH280567 9.415 0.318 2.660 -0.4508 -0.2698 0.0666 7998TIP3 H180568 9.374 0.331 2.746 -0.1571 0.1793 0.1405 7998TIP3 H280569 9.506 0.298 2.680 -0.2351 0.4801 -0.1684 7999TIP3 OH280570 9.445 10.644 9.082 -0.3665 0.5469 -0.6051 7999TIP3 H180571 9.497 10.593 9.145 -0.6404 0.9963 -0.0032 7999TIP3 H280572 9.510 10.693 9.032 -0.2123 1.5449 0.5263 8000TIP3 OH280573 2.730 9.963 3.383 0.6240 0.6370 -0.5111 8000TIP3 H180574 2.711 9.934 3.294 -0.9852 -0.9360 0.2791 8000TIP3 H280575 2.730 10.058 3.378 1.0740 0.5817 -2.2648 8001TIP3 OH280576 6.901 9.310 11.344 -1.4045 0.2842 -0.1317 8001TIP3 H180577 6.891 9.329 11.437 0.6063 1.0351 -0.0258 8001TIP3 H280578 6.841 9.237 11.328 -2.3578 0.6390 1.5533 8002TIP3 OH280579 11.461 6.683 10.942 0.5432 -0.2098 -0.3336 8002TIP3 H180580 11.445 6.647 11.029 0.0556 -1.6340 -0.9814 8002TIP3 H280581 11.552 6.661 10.924 0.3598 -0.8094 -0.5666 8003TIP3 OH280582 5.335 8.245 10.474 1.1714 0.4415 -0.1294 8003TIP3 H180583 5.319 8.246 10.568 -0.9340 1.1206 -0.4582 8003TIP3 H280584 5.430 8.255 10.466 1.1329 4.2145 1.8962 8004TIP3 OH280585 2.563 7.985 3.496 0.3128 -0.3531 0.2813 8004TIP3 H180586 2.584 8.067 3.541 2.1786 -1.5082 1.6567 8004TIP3 H280587 2.619 7.987 3.418 0.3288 -0.2928 0.2936 8005TIP3 OH280588 5.537 5.127 10.623 -0.0349 0.0677 0.5690 8005TIP3 H180589 5.607 5.154 10.683 1.8418 -0.4837 -1.2416 8005TIP3 H280590 5.575 5.054 10.574 -0.4695 2.0649 -3.0253 8006TIP3 OH280591 7.283 11.252 10.846 0.3470 0.1116 0.2871 8006TIP3 H180592 7.321 11.327 10.800 1.9975 -0.7579 0.1693 8006TIP3 H280593 7.257 11.192 10.777 -2.0399 0.9827 0.3237 8007TIP3 OH280594 2.521 4.584 9.671 -0.3963 -0.7402 -0.2766 8007TIP3 H180595 2.559 4.668 9.696 -0.7776 -1.1072 1.7600 8007TIP3 H280596 2.537 4.576 9.577 1.1044 0.8425 -0.1890 8008TIP3 OH280597 0.029 10.488 2.653 -0.1299 -0.1650 0.3037 8008TIP3 H180598 -0.058 10.480 2.615 -1.0513 1.6365 1.8195 8008TIP3 H280599 0.040 10.409 2.706 -1.7525 0.4442 1.6616 8009TIP3 OH280600 10.539 9.477 4.653 0.1997 -0.0360 -0.5612 8009TIP3 H180601 10.621 9.526 4.648 0.8212 -1.1301 -1.5104 8009TIP3 H280602 10.531 9.435 4.567 -0.6286 -1.0917 0.0150 8010TIP3 OH280603 8.030 9.200 9.086 -0.7151 0.1445 0.4869 8010TIP3 H180604 7.952 9.159 9.049 0.5324 -0.1524 -2.0251 8010TIP3 H280605 8.089 9.126 9.103 0.1356 0.5559 -0.5449 8011TIP3 OH280606 -0.001 10.978 8.792 0.1522 0.0262 -0.0371 8011TIP3 H180607 0.034 11.002 8.706 -1.7446 0.7594 -0.6581 8011TIP3 H280608 -0.009 10.883 8.789 4.4278 -0.5887 1.1374 8012TIP3 OH280609 3.719 7.502 8.993 0.4190 -0.2504 0.3419 8012TIP3 H180610 3.785 7.520 9.060 -0.1828 0.7277 0.7016 8012TIP3 H280611 3.643 7.470 9.042 -0.1652 0.8509 0.1875 8013TIP3 OH280612 10.735 9.470 8.524 -0.0416 -0.1541 0.4221 8013TIP3 H180613 10.805 9.535 8.522 -0.8077 0.7014 0.8478 8013TIP3 H280614 10.740 9.426 8.439 -0.3678 1.3868 -0.4254 8014TIP3 OH280615 2.194 0.915 2.934 0.3325 0.1029 -0.0705 8014TIP3 H180616 2.215 0.922 2.841 -1.4378 -1.5360 -0.6681 8014TIP3 H280617 2.121 0.853 2.937 0.3124 0.1570 2.4188 8015TIP3 OH280618 8.630 5.686 1.876 -0.3876 0.2990 0.0881 8015TIP3 H180619 8.645 5.656 1.787 -0.7149 0.4844 -0.0353 8015TIP3 H280620 8.585 5.613 1.919 1.2864 -0.4644 0.6167 8016TIP3 OH280621 11.711 6.330 2.597 0.6384 -0.4979 -0.4301 8016TIP3 H180622 11.737 6.422 2.605 -0.0468 -0.3571 0.4285 8016TIP3 H280623 11.775 6.282 2.649 -0.2075 -0.2494 0.9197 8017TIP3 OH280624 9.051 7.482 10.043 0.1706 -0.0517 0.0785 8017TIP3 H180625 9.036 7.551 10.107 -0.9458 0.7057 -0.9576 8017TIP3 H280626 9.083 7.528 9.965 -0.9798 -0.6340 -0.7617 8018TIP3 OH280627 5.606 1.049 1.593 -0.9830 -0.7256 -0.0154 8018TIP3 H180628 5.517 1.033 1.625 -0.7390 -1.1531 0.4570 8018TIP3 H280629 5.597 1.124 1.535 -1.2465 0.8287 1.9271 8019TIP3 OH280630 7.767 6.443 3.945 0.2586 0.3592 0.3450 8019TIP3 H180631 7.739 6.437 4.036 0.7898 -0.2464 0.4707 8019TIP3 H280632 7.687 6.428 3.895 0.0465 0.2749 0.7061 8020TIP3 OH280633 1.534 -0.014 12.477 0.4861 -0.5060 -0.1599 8020TIP3 H180634 1.456 0.041 12.485 0.1777 -0.7682 -1.2061 8020TIP3 H280635 1.598 0.028 12.534 -1.3343 -2.0541 3.3746 8021TIP3 OH280636 8.047 9.127 11.908 0.4619 -0.2978 -0.3088 8021TIP3 H180637 7.980 9.059 11.914 0.0954 0.0118 -0.8518 8021TIP3 H280638 8.123 9.082 11.871 0.1682 -0.3736 -0.8204 8022TIP3 OH280639 4.459 11.226 1.168 -0.7360 0.8627 0.8764 8022TIP3 H180640 4.413 11.246 1.086 -0.0005 -0.1741 0.1867 8022TIP3 H280641 4.548 11.260 1.154 -0.5162 0.3917 1.1122 8023TIP3 OH280642 2.878 11.242 9.073 0.0058 -0.1847 -0.4823 8023TIP3 H180643 2.843 11.321 9.033 -0.4577 -0.5235 -0.7476 8023TIP3 H280644 2.802 11.194 9.104 0.3734 0.2978 1.2643 8024TIP3 OH280645 7.764 8.843 3.228 -0.1572 -0.1667 0.2348 8024TIP3 H180646 7.793 8.770 3.283 -1.5332 -1.6039 -0.8694 8024TIP3 H280647 7.672 8.826 3.212 -0.4875 1.7848 -0.1677 8025TIP3 OH280648 5.030 10.309 12.608 0.1261 -0.1814 -0.3216 8025TIP3 H180649 5.057 10.245 12.543 1.4429 0.4933 -0.4963 8025TIP3 H280650 5.113 10.337 12.649 -0.4021 1.3671 -0.2393 8026TIP3 OH280651 9.060 11.394 10.321 0.2841 -0.0212 0.5025 8026TIP3 H180652 9.049 11.344 10.240 3.6315 -1.9595 1.0756 8026TIP3 H280653 8.975 11.386 10.365 -1.6356 1.0649 -2.6738 8027TIP3 OH280654 8.401 8.458 2.704 0.4388 0.2032 -0.0120 8027TIP3 H180655 8.392 8.368 2.672 0.0167 0.6130 -1.1056 8027TIP3 H280656 8.312 8.485 2.726 0.8054 -0.3216 2.3158 8028TIP3 OH280657 1.301 8.349 9.510 0.4227 0.3761 -0.3278 8028TIP3 H180658 1.308 8.414 9.441 1.1250 0.8945 0.2119 8028TIP3 H280659 1.353 8.385 9.582 -0.9083 0.2113 0.7540 8029TIP3 OH280660 8.540 2.417 0.604 -0.1557 -0.2388 -0.3588 8029TIP3 H180661 8.623 2.419 0.652 0.4810 0.1202 -1.4620 8029TIP3 H280662 8.477 2.454 0.666 -0.1851 -3.3711 1.7144 8030TIP3 OH280663 11.304 9.277 8.826 0.0102 -0.1905 -0.5544 8030TIP3 H180664 11.399 9.276 8.816 0.1534 1.2293 0.4274 8030TIP3 H280665 11.273 9.340 8.761 -0.6620 -3.0811 -3.2913 8031TIP3 OH280666 3.782 5.056 12.544 0.1013 0.1431 0.3671 8031TIP3 H180667 3.853 5.117 12.523 -1.7108 1.2804 -3.1834 8031TIP3 H280668 3.782 4.993 12.473 -1.6855 -0.5505 0.9328 8032TIP3 OH280669 10.863 7.168 9.941 0.2006 0.6007 -0.3002 8032TIP3 H180670 10.822 7.238 9.992 -0.2285 -0.4041 0.7842 8032TIP3 H280671 10.822 7.088 9.973 -0.9723 -0.0366 -3.0387 8033TIP3 OH280672 0.656 4.831 12.386 0.6808 -0.3725 -0.6684 8033TIP3 H180673 0.730 4.890 12.404 -1.0080 1.5483 0.3956 8033TIP3 H280674 0.661 4.764 12.454 1.0373 0.1588 -0.1625 8034TIP3 OH280675 1.191 0.222 10.245 -0.2502 -0.6378 -0.1137 8034TIP3 H180676 1.247 0.199 10.172 1.7104 1.1127 0.7489 8034TIP3 H280677 1.251 0.240 10.317 -2.0651 -1.2592 1.6427 8035TIP3 OH280678 0.670 2.102 0.193 -0.3152 0.3186 0.2755 8035TIP3 H180679 0.597 2.135 0.140 0.2642 0.9290 -0.1545 8035TIP3 H280680 0.653 2.137 0.280 -0.2019 0.9812 0.0333 8036TIP3 OH280681 0.226 11.133 1.229 0.0380 -0.3641 0.4746 8036TIP3 H180682 0.189 11.177 1.306 -1.7285 1.7384 -1.4283 8036TIP3 H280683 0.278 11.201 1.186 0.4242 -1.3028 -0.5875 8037TIP3 OH280684 9.404 0.986 4.048 -0.4404 -0.1399 0.2614 8037TIP3 H180685 9.481 0.952 4.093 -0.5869 -0.1714 0.4907 8037TIP3 H280686 9.433 1.000 3.958 -0.5734 -1.5818 -0.0332 8038TIP3 OH280687 0.361 0.223 2.903 0.1844 -0.3161 0.6104 8038TIP3 H180688 0.291 0.249 2.844 1.2626 -0.3951 -0.7510 8038TIP3 H280689 0.401 0.306 2.931 0.4936 -0.3147 0.1798 8039TIP3 OH280690 1.339 4.230 4.235 0.5166 0.9485 0.5727 8039TIP3 H180691 1.286 4.178 4.296 0.7124 0.0842 0.0249 8039TIP3 H280692 1.396 4.283 4.292 -0.8160 1.7914 1.1628 8040TIP3 OH280693 11.168 7.028 12.224 -0.2529 0.3473 -0.3492 8040TIP3 H180694 11.108 7.101 12.240 -0.5323 0.0238 0.0960 8040TIP3 H280695 11.126 6.953 12.264 0.8812 0.2879 0.8060 8041TIP3 OH280696 0.482 11.061 9.513 0.4032 -0.2202 -0.1534 8041TIP3 H180697 0.527 11.090 9.433 2.9290 -0.7030 1.0194 8041TIP3 H280698 0.453 10.972 9.493 0.3597 -0.0755 -0.7734 8042TIP3 OH280699 5.419 0.832 11.265 1.0057 0.1364 -0.2458 8042TIP3 H180700 5.333 0.819 11.224 0.7710 0.5019 0.1233 8042TIP3 H280701 5.428 0.927 11.272 0.1908 0.1000 2.2752 8043TIP3 OH280702 2.038 4.089 0.360 -0.1384 -0.1103 -0.3493 8043TIP3 H180703 1.988 4.009 0.377 -0.7811 0.1483 -0.9672 8043TIP3 H280704 2.024 4.142 0.439 -0.0444 -0.4335 -0.1114 8044TIP3 OH280705 0.784 3.222 12.713 0.6436 0.2968 0.4698 8044TIP3 H180706 0.800 3.305 12.759 0.3876 -0.0061 1.1192 8044TIP3 H280707 0.821 3.235 12.626 2.7497 0.2549 1.3012 8045TIP3 OH280708 4.350 0.213 0.000 0.3246 0.1857 -0.2244 8045TIP3 H180709 4.301 0.266 0.065 -1.0164 1.0273 -1.8350 8045TIP3 H280710 4.441 0.237 0.014 0.0476 0.4928 1.2319 8046TIP3 OH280711 10.244 11.475 10.390 0.1285 -0.3053 0.8793 8046TIP3 H180712 10.194 11.437 10.317 -0.7982 0.2231 1.2109 8046TIP3 H280713 10.178 11.520 10.442 1.3173 2.9641 -0.2223 8047TIP3 OH280714 3.424 6.969 4.289 -0.2158 0.2815 -0.2003 8047TIP3 H180715 3.401 6.955 4.197 -0.9569 -0.4098 0.0765 8047TIP3 H280716 3.517 6.992 4.288 -0.5310 1.6349 -1.2328 8048TIP3 OH280717 8.425 8.576 10.411 0.2900 0.0303 -0.3853 8048TIP3 H180718 8.403 8.596 10.502 -1.8292 -0.8442 -0.6526 8048TIP3 H280719 8.408 8.658 10.364 -0.0230 0.0796 -0.1948 8049TIP3 OH280720 5.316 4.518 8.834 0.1244 0.0190 -0.2636 8049TIP3 H180721 5.248 4.530 8.901 -0.0782 0.1351 -0.4887 8049TIP3 H280722 5.353 4.606 8.822 0.3895 -0.0625 -0.0653 8050TIP3 OH280723 10.254 6.404 11.672 -0.2909 0.4156 0.7572 8050TIP3 H180724 10.183 6.440 11.725 0.0282 3.4191 -0.7041 8050TIP3 H280725 10.328 6.397 11.733 -1.1250 -0.4364 1.7066 8051TIP3 OH280726 6.064 7.146 7.900 -0.1760 -0.5593 0.1469 8051TIP3 H180727 6.069 7.235 7.933 0.0916 -0.9016 1.0419 8051TIP3 H280728 6.115 7.094 7.962 -1.1692 -1.4944 0.2053 8052TIP3 OH280729 8.466 10.999 12.291 -0.3928 -0.0088 -0.2834 8052TIP3 H180730 8.509 10.942 12.356 -0.7304 -1.1239 -1.0096 8052TIP3 H280731 8.517 10.988 12.211 -0.7396 0.3541 -0.5585 8053TIP3 OH280732 10.990 10.280 9.682 0.2851 0.0941 -0.5595 8053TIP3 H180733 11.046 10.324 9.617 0.6767 -0.1019 -0.3613 8053TIP3 H280734 10.909 10.261 9.635 -0.5119 2.4051 -0.2349 8054TIP3 OH280735 6.465 0.107 1.254 0.0847 0.5927 0.0046 8054TIP3 H180736 6.466 0.201 1.275 -2.5171 0.6535 0.1869 8054TIP3 H280737 6.513 0.100 1.172 -0.4858 2.2521 -0.5095 8055TIP3 OH280738 3.680 6.709 8.570 0.0668 0.2338 0.2911 8055TIP3 H180739 3.758 6.761 8.590 1.6437 -2.1892 0.9122 8055TIP3 H280740 3.687 6.689 8.477 -0.0715 0.4157 0.2419 8056TIP3 OH280741 9.204 2.725 12.073 -0.3611 -0.3249 0.0971 8056TIP3 H180742 9.261 2.666 12.122 2.2355 1.2317 -0.8523 8056TIP3 H280743 9.154 2.668 12.016 0.3103 -1.7835 0.9232 8057TIP3 OH280744 2.607 5.294 2.222 -0.0327 0.0024 0.3559 8057TIP3 H180745 2.534 5.339 2.264 -0.2220 0.9407 -0.8895 8057TIP3 H280746 2.679 5.301 2.284 -0.1787 1.7292 0.3886 8058TIP3 OH280747 11.843 10.936 9.512 0.3712 0.7897 -0.0578 8058TIP3 H180748 11.888 10.995 9.573 -0.0355 -0.2328 1.2870 8058TIP3 H280749 11.751 10.956 9.523 0.0902 -1.0580 1.5623 8059TIP3 OH280750 9.822 8.095 2.068 0.3260 -0.4490 0.1526 8059TIP3 H180751 9.832 8.042 2.148 0.9926 -0.5624 -0.0002 8059TIP3 H280752 9.841 8.034 1.997 0.8812 -0.0649 -0.0349 8060TIP3 OH280753 0.519 9.181 3.454 -0.3262 -0.2535 0.2802 8060TIP3 H180754 0.580 9.240 3.499 0.9524 -0.8726 -0.5858 8060TIP3 H280755 0.447 9.169 3.516 -0.0913 1.3365 0.9124 8061TIP3 OH280756 9.290 1.702 11.550 -0.7283 -0.6136 -0.1872 8061TIP3 H180757 9.299 1.795 11.569 -0.1943 -0.6069 -0.4647 8061TIP3 H280758 9.307 1.694 11.456 2.4587 -1.3759 0.3370 8062TIP3 OH280759 10.553 7.373 2.480 -0.1559 -0.2002 -0.0357 8062TIP3 H180760 10.527 7.380 2.572 2.0054 0.7092 0.5722 8062TIP3 H280761 10.492 7.430 2.434 -1.5613 -1.0187 0.7371 8063TIP3 OH280762 3.052 10.122 3.269 0.3460 0.1658 -0.6598 8063TIP3 H180763 2.995 10.159 3.336 1.4456 0.1149 0.3170 8063TIP3 H280764 3.108 10.194 3.242 1.0433 -0.2310 -0.2970 8064TIP3 OH280765 4.459 0.625 1.003 -0.3465 -0.3641 0.3384 8064TIP3 H180766 4.460 0.653 0.911 -0.6282 -1.2950 0.0428 8064TIP3 H280767 4.485 0.533 1.000 1.9313 0.1615 1.4113 8065TIP3 OH280768 1.133 7.458 10.814 0.1507 0.0327 0.4790 8065TIP3 H180769 1.132 7.379 10.869 0.4036 -0.0354 0.3879 8065TIP3 H280770 1.088 7.524 10.866 0.2277 -0.0816 0.6936 8066TIP3 OH280771 9.345 6.742 2.318 0.2004 -0.2745 0.3385 8066TIP3 H180772 9.380 6.660 2.283 -0.3067 -0.6209 0.6333 8066TIP3 H280773 9.377 6.810 2.259 0.1188 -0.7510 -0.2544 8067TIP3 OH280774 5.314 0.555 2.605 -0.2190 0.2487 0.5131 8067TIP3 H180775 5.357 0.637 2.627 0.8152 -0.5709 1.6691 8067TIP3 H280776 5.320 0.550 2.509 0.0529 1.3178 0.4647 8068TIP3 OH280777 9.487 5.773 10.566 -0.7245 -0.3580 0.6576 8068TIP3 H180778 9.443 5.834 10.625 0.9904 0.7331 0.8712 8068TIP3 H280779 9.572 5.814 10.548 0.2738 -2.4370 0.3703 8069TIP3 OH280780 2.494 10.300 8.528 0.0404 0.3341 0.1502 8069TIP3 H180781 2.441 10.302 8.449 1.8358 0.2693 -1.1037 8069TIP3 H280782 2.496 10.391 8.557 -0.6685 0.3485 0.1915 8070TIP3 OH280783 6.869 1.255 1.888 -0.1518 0.3723 -0.0776 8070TIP3 H180784 6.926 1.187 1.922 -0.5735 0.4954 0.9012 8070TIP3 H280785 6.892 1.333 1.939 0.9210 1.2194 -1.7418 8071TIP3 OH280786 3.682 0.419 12.960 -0.0584 0.3182 -0.0023 8071TIP3 H180787 3.738 0.495 12.974 -0.5515 0.4553 1.3073 8071TIP3 H280788 3.739 0.344 12.975 0.3811 0.4122 -1.1133 8072TIP3 OH280789 10.105 10.989 3.482 0.3450 -0.0252 0.2432 8072TIP3 H180790 10.138 10.920 3.540 -0.8174 -0.6521 0.1740 8072TIP3 H280791 10.141 10.966 3.396 0.8561 0.0759 0.4249 8073TIP3 OH280792 2.986 1.271 3.003 0.1555 0.1089 0.2439 8073TIP3 H180793 2.955 1.324 3.077 1.6752 -0.5864 1.4274 8073TIP3 H280794 2.909 1.220 2.975 -0.2782 -0.1054 1.7765 8074TIP3 OH280795 0.650 3.748 2.325 0.0356 -0.2262 0.3738 8074TIP3 H180796 0.635 3.814 2.258 -2.3004 0.7688 1.7517 8074TIP3 H280797 0.607 3.669 2.293 -0.2546 -0.0324 0.2915 8075TIP3 OH280798 2.268 9.431 8.834 -0.0488 -0.0919 -0.1703 8075TIP3 H180799 2.238 9.509 8.880 -1.4883 -0.4982 -0.3701 8075TIP3 H280800 2.217 9.431 8.753 -1.0701 -1.9197 0.4186 8076TIP3 OH280801 1.301 6.844 0.555 0.0062 0.2676 -0.2241 8076TIP3 H180802 1.310 6.918 0.615 1.9016 0.1737 -0.3396 8076TIP3 H280803 1.373 6.854 0.493 -0.3843 -1.0526 -0.9311 8077TIP3 OH280804 7.685 10.336 3.044 -0.0279 -0.0560 -0.2333 8077TIP3 H180805 7.750 10.308 3.109 -0.3027 0.5819 0.3288 8077TIP3 H280806 7.730 10.403 2.993 -0.3515 0.6330 0.3792 8078TIP3 OH280807 0.050 7.498 10.996 -0.0837 -0.4546 0.0919 8078TIP3 H180808 0.111 7.546 10.941 -0.3300 -1.1128 -0.7707 8078TIP3 H280809 0.039 7.553 11.073 -0.8854 1.1875 -1.1626 8079TIP3 OH280810 5.862 10.238 1.342 -0.2242 0.4123 -0.5612 8079TIP3 H180811 5.788 10.267 1.396 -1.4626 -1.2592 -1.2630 8079TIP3 H280812 5.939 10.274 1.386 -1.4257 2.1820 0.2343 8080TIP3 OH280813 2.990 5.822 11.695 -0.1847 -0.0474 0.1925 8080TIP3 H180814 3.063 5.871 11.657 -1.4850 -0.0108 -2.5687 8080TIP3 H280815 2.976 5.862 11.781 1.0181 2.0652 -0.5055 8081TIP3 OH280816 11.289 10.037 3.958 -0.0554 -0.3263 0.3571 8081TIP3 H180817 11.380 10.018 3.979 -0.1664 0.7048 1.9075 8081TIP3 H280818 11.262 10.103 4.022 -2.0082 -0.8659 0.1627 8082TIP3 OH280819 3.930 7.515 8.395 -0.7070 0.0076 -0.5923 8082TIP3 H180820 3.993 7.443 8.408 0.1596 0.5650 -1.5641 8082TIP3 H280821 3.943 7.571 8.472 -0.6767 -0.3607 -0.3243 8083TIP3 OH280822 6.003 4.893 12.603 0.0539 0.2858 0.3582 8083TIP3 H180823 5.956 4.832 12.660 -2.5977 1.6767 -0.1993 8083TIP3 H280824 6.044 4.954 12.663 -0.5294 0.2134 0.8457 8084TIP3 OH280825 7.890 11.637 12.123 0.3597 0.1321 0.8735 8084TIP3 H180826 7.955 11.701 12.095 -1.3334 0.6269 -2.3625 8084TIP3 H280827 7.814 11.689 12.147 0.2370 -0.5647 2.1168 8085TIP3 OH280828 6.107 10.706 2.344 0.3280 0.0916 -0.5000 8085TIP3 H180829 6.025 10.679 2.301 -0.2739 -1.0088 1.2153 8085TIP3 H280830 6.081 10.777 2.402 0.2958 -1.0643 0.9603 8086TIP3 OH280831 3.528 1.036 8.828 -0.0589 0.5407 0.5115 8086TIP3 H180832 3.524 0.942 8.842 -2.8395 0.3341 -1.0005 8086TIP3 H280833 3.511 1.048 8.735 2.7641 2.4936 0.1033 8087TIP3 OH280834 10.160 0.693 8.719 0.3068 -0.5102 -0.0518 8087TIP3 H180835 10.227 0.686 8.651 0.8953 -0.9248 0.5448 8087TIP3 H280836 10.143 0.603 8.745 1.9780 -0.3148 2.0972 8088TIP3 OH280837 1.879 1.106 1.643 -0.2897 0.1163 0.3963 8088TIP3 H180838 1.916 1.178 1.592 -0.7495 0.3002 0.3126 8088TIP3 H280839 1.784 1.116 1.632 -0.4014 0.2180 1.3674 8089TIP3 OH280840 4.768 0.594 11.891 0.0750 0.4192 -0.2870 8089TIP3 H180841 4.725 0.597 11.805 -0.4862 0.7727 0.0028 8089TIP3 H280842 4.700 0.621 11.953 0.6259 0.6756 0.2126 8090TIP3 OH280843 7.534 8.560 0.358 -0.3295 0.8226 -0.1144 8090TIP3 H180844 7.610 8.600 0.400 1.1177 -1.5514 -0.2718 8090TIP3 H280845 7.460 8.591 0.410 1.0074 1.1172 1.7490 8091TIP3 OH280846 8.241 0.917 9.928 0.4841 -0.4810 0.5777 8091TIP3 H180847 8.233 0.823 9.912 -0.0219 -0.2305 -0.8221 8091TIP3 H280848 8.330 0.939 9.901 0.4853 -0.5057 0.5617 8092TIP3 OH280849 4.545 0.283 10.923 0.3275 -0.3211 0.0261 8092TIP3 H180850 4.610 0.248 10.862 -0.0644 0.4143 -0.8487 8092TIP3 H280851 4.595 0.304 11.002 0.7392 -1.8502 0.1936 8093TIP3 OH280852 9.480 1.078 0.348 -0.2992 -0.1073 0.0006 8093TIP3 H180853 9.505 1.091 0.257 -0.9674 1.8753 0.0305 8093TIP3 H280854 9.502 0.987 0.367 -0.5885 -0.7140 -2.2666 8094TIP3 OH280855 1.660 1.939 10.827 -0.8479 -0.3468 0.5624 8094TIP3 H180856 1.714 1.925 10.905 -2.0790 -0.3750 1.4450 8094TIP3 H280857 1.576 1.969 10.862 -0.6736 2.0151 -0.8813 8095TIP3 OH280858 3.475 8.654 0.349 -0.2050 -0.2605 0.0079 8095TIP3 H180859 3.433 8.733 0.384 -1.5117 -0.3701 -1.2229 8095TIP3 H280860 3.485 8.672 0.255 -0.9856 -1.7158 -0.3943 8096TIP3 OH280861 6.555 7.654 12.734 -0.0230 0.4713 -0.0672 8096TIP3 H180862 6.498 7.577 12.744 -0.8244 1.2330 1.5708 8096TIP3 H280863 6.564 7.665 12.639 -2.9959 0.5667 -0.4386 8097TIP3 OH280864 10.078 7.586 2.721 -1.1674 0.1524 -0.7928 8097TIP3 H180865 10.163 7.575 2.764 -1.3670 -1.7022 -0.7931 8097TIP3 H280866 10.028 7.641 2.782 0.6828 3.1826 -1.8121 8098TIP3 OH280867 3.275 6.120 0.605 -0.3410 -0.2833 0.1067 8098TIP3 H180868 3.353 6.070 0.629 -1.1316 -1.1265 0.9777 8098TIP3 H280869 3.238 6.072 0.532 -0.4099 -0.2514 0.1213 8099TIP3 OH280870 0.841 9.764 10.206 -0.2034 0.4904 -0.3294 8099TIP3 H180871 0.767 9.752 10.148 -0.0957 -1.9259 -0.0575 8099TIP3 H280872 0.824 9.847 10.250 -2.0643 0.6189 -1.2172 8100TIP3 OH280873 11.294 1.234 8.470 -0.1466 -0.0732 -0.0914 8100TIP3 H180874 11.300 1.153 8.519 -0.7878 0.3209 0.6543 8100TIP3 H280875 11.353 1.221 8.395 -0.3887 -1.2889 -0.0914 8101TIP3 OH280876 8.964 1.774 12.498 0.1902 0.1158 0.2519 8101TIP3 H180877 8.996 1.684 12.485 0.1074 0.1178 0.0423 8101TIP3 H280878 8.871 1.763 12.519 -0.1365 0.2304 -1.0575 8102TIP3 OH280879 5.578 2.669 12.216 0.2932 -0.7260 -0.2174 8102TIP3 H180880 5.663 2.631 12.237 0.8404 -0.1250 -1.2687 8102TIP3 H280881 5.585 2.761 12.243 0.6413 -0.2116 -1.9541 8103TIP3 OH280882 8.546 11.011 2.370 0.4443 0.2332 0.4635 8103TIP3 H180883 8.618 10.979 2.316 -0.2868 0.0410 -0.4223 8103TIP3 H280884 8.480 11.041 2.307 -0.2224 0.4739 1.2557 8104TIP3 OH280885 3.532 7.476 9.834 -0.0508 0.5274 -0.2714 8104TIP3 H180886 3.460 7.449 9.891 -0.1216 -0.8270 -0.9571 8104TIP3 H280887 3.502 7.559 9.795 -1.1731 0.0766 -0.4149 8105TIP3 OH280888 6.476 8.892 12.085 0.6853 0.2199 0.1271 8105TIP3 H180889 6.398 8.849 12.049 1.2307 -0.8760 0.2068 8105TIP3 H280890 6.520 8.823 12.134 4.1755 -0.6159 -3.7041 8106TIP3 OH280891 9.607 2.893 9.677 -0.2165 0.3652 0.0753 8106TIP3 H180892 9.686 2.843 9.699 1.7580 3.4291 0.5849 8106TIP3 H280893 9.554 2.891 9.756 1.1503 1.3292 1.0530 8107TIP3 OH280894 1.979 1.408 10.612 -1.0926 0.0986 -1.0484 8107TIP3 H180895 1.955 1.456 10.532 1.5082 1.4286 -1.1157 8107TIP3 H280896 2.017 1.474 10.669 -0.4558 -1.3190 0.2345 8108TIP3 OH280897 0.903 11.775 12.120 0.6294 0.0442 0.1073 8108TIP3 H180898 0.826 11.762 12.066 -0.5370 -2.0401 2.0775 8108TIP3 H280899 0.952 11.693 12.113 1.0688 0.1831 1.2246 8109TIP3 OH280900 5.048 7.913 9.594 -0.0458 -0.5205 0.1660 8109TIP3 H180901 5.096 7.873 9.666 0.1548 -0.2929 0.1633 8109TIP3 H280902 5.117 7.945 9.535 -0.1922 0.0841 0.3130 8110TIP3 OH280903 2.339 0.376 9.471 -0.5730 -0.1612 0.3178 8110TIP3 H180904 2.316 0.404 9.382 1.4539 0.6620 -0.0158 8110TIP3 H280905 2.365 0.284 9.461 0.3163 0.1199 -0.1078 8111TIP3 OH280906 1.910 11.753 2.901 0.2939 0.1017 0.3326 8111TIP3 H180907 1.861 11.750 2.984 0.7493 -0.4047 0.5906 8111TIP3 H280908 2.001 11.768 2.928 0.1127 2.6595 -0.2138 8112TIP3 OH280909 10.246 0.971 11.719 -0.5043 -0.5328 -0.0496 8112TIP3 H180910 10.191 0.906 11.675 -0.2312 -1.2070 0.6023 8112TIP3 H280911 10.278 0.927 11.798 -2.4243 1.1952 1.8158 8113TIP3 OH280912 11.243 5.585 2.155 0.0149 -0.0943 -0.2942 8113TIP3 H180913 11.278 5.601 2.068 -0.8486 -0.1817 -0.6724 8113TIP3 H280914 11.222 5.672 2.188 -0.9400 -0.1403 -0.7396 8114TIP3 OH280915 0.829 1.089 2.605 -0.0948 -0.0669 -0.4807 8114TIP3 H180916 0.748 1.121 2.565 -0.0821 1.1349 0.3955 8114TIP3 H280917 0.839 1.000 2.571 -2.1768 -0.5290 -0.0331 8115TIP3 OH280918 5.701 3.379 8.743 -0.2368 0.3583 0.0191 8115TIP3 H180919 5.767 3.446 8.761 0.3066 -0.3578 0.7538 8115TIP3 H280920 5.730 3.338 8.662 -1.6591 2.3118 -1.6017 8116TIP3 OH280921 0.509 10.986 0.249 -0.4866 -0.2569 0.1902 8116TIP3 H180922 0.516 11.003 0.155 -1.3228 0.0380 0.1717 8116TIP3 H280923 0.573 11.045 0.289 0.2180 -0.7274 -0.2180 8117TIP3 OH280924 10.172 3.887 0.433 -0.1072 0.5963 -0.5024 8117TIP3 H180925 10.188 3.977 0.404 0.8765 -0.1316 -2.3964 8117TIP3 H280926 10.118 3.849 0.364 -0.3404 -0.3370 0.1785 8118TIP3 OH280927 7.122 5.004 4.932 -0.7523 -0.1715 -0.2037 8118TIP3 H180928 7.097 5.096 4.929 -0.4556 -0.1105 -1.1876 8118TIP3 H280929 7.211 5.003 4.967 -1.0853 -0.1653 0.6636 8119TIP3 OH280930 10.057 4.139 3.997 -0.0373 0.0875 -0.6907 8119TIP3 H180931 10.099 4.220 3.967 -2.1738 0.9726 -1.4592 8119TIP3 H280932 10.066 4.079 3.923 0.9159 -0.1651 -0.3871 8120TIP3 OH280933 10.233 1.962 0.563 -0.6048 -0.0489 0.5333 8120TIP3 H180934 10.177 1.885 0.557 -1.3929 0.6137 -1.1877 8120TIP3 H280935 10.175 2.036 0.541 0.4417 0.8956 0.8276 8121TIP3 OH280936 5.879 4.170 1.132 -0.5041 0.3170 0.0023 8121TIP3 H180937 5.920 4.085 1.117 -1.8059 -0.2997 -0.1635 8121TIP3 H280938 5.901 4.221 1.054 0.5110 0.2458 0.2246 8122TIP3 OH280939 9.485 7.441 0.262 0.0944 0.1833 -0.1775 8122TIP3 H180940 9.530 7.408 0.185 -0.8465 -1.7657 0.0547 8122TIP3 H280941 9.434 7.367 0.294 -0.1777 1.1808 1.8541 8123TIP3 OH280942 3.417 10.964 0.258 -0.3066 0.1019 0.7680 8123TIP3 H180943 3.329 10.985 0.289 -1.9103 -2.9414 -1.2704 8123TIP3 H280944 3.430 10.872 0.282 2.0128 0.2286 0.2616 8124TIP3 OH280945 2.288 11.593 0.566 0.0866 0.1128 0.5373 8124TIP3 H180946 2.381 11.582 0.543 -0.2607 -3.3583 0.2112 8124TIP3 H280947 2.289 11.612 0.660 1.1601 -1.1732 0.8239 8125TIP3 OH280948 7.367 8.101 12.913 0.2440 -0.4764 -0.4198 8125TIP3 H180949 7.276 8.109 12.939 0.1364 -1.5821 -0.4013 8125TIP3 H280950 7.365 8.090 12.818 0.5152 1.5940 -0.7206 8126TIP3 OH280951 4.754 0.500 8.503 0.1303 -0.1405 -0.3141 8126TIP3 H180952 4.776 0.410 8.526 -0.0351 -0.2435 -0.5507 8126TIP3 H280953 4.658 0.501 8.498 -0.0544 0.6652 2.1826 8127TIP3 OH280954 1.399 6.202 1.091 -0.2549 0.4732 -0.0369 8127TIP3 H180955 1.459 6.237 1.025 1.0565 0.3847 1.0510 8127TIP3 H280956 1.338 6.274 1.108 -0.4267 0.5965 -1.1106 8128TIP3 OH280957 6.022 10.863 12.250 -0.4596 -0.0981 -0.7404 8128TIP3 H180958 6.095 10.908 12.208 -0.9361 1.6578 0.1744 8128TIP3 H280959 6.012 10.782 12.202 3.6353 -1.6356 0.5706 8129TIP3 OH280960 9.521 7.194 2.653 -0.5026 0.8388 0.2912 8129TIP3 H180961 9.608 7.228 2.632 -0.3615 0.6760 0.6066 8129TIP3 H280962 9.516 7.110 2.608 -0.2108 0.5032 0.8697 8130TIP3 OH280963 6.727 8.574 12.844 0.0077 -0.0124 -0.3289 8130TIP3 H180964 6.811 8.535 12.869 -1.3749 -1.1159 3.2687 8130TIP3 H280965 6.751 8.658 12.803 2.8448 -0.9972 -0.9290 8131TIP3 OH280966 7.014 11.844 1.395 0.4661 -0.2973 0.1787 8131TIP3 H180967 7.015 11.827 1.300 -0.8423 -0.4143 0.1619 8131TIP3 H280968 6.931 11.890 1.410 0.9412 0.2454 1.1849 8132TIP3 OH280969 3.128 0.160 11.764 0.1246 0.0010 0.3763 8132TIP3 H180970 3.177 0.207 11.697 -1.7020 0.7022 -0.5006 8132TIP3 H280971 3.183 0.167 11.843 0.6295 2.2782 -0.1109 8133TIP3 OH280972 6.697 8.742 0.871 -0.7429 -0.2260 0.3519 8133TIP3 H180973 6.642 8.777 0.802 -0.1196 -0.6701 -0.3957 8133TIP3 H280974 6.709 8.814 0.933 -0.1618 0.6242 -0.7229 8134TIP3 OH280975 11.450 5.428 0.520 -0.0859 -0.5490 0.2936 8134TIP3 H180976 11.526 5.386 0.481 1.2267 0.0445 2.0749 8134TIP3 H280977 11.451 5.517 0.485 0.4006 -0.3669 0.7608 8135TIP3 OH280978 0.639 9.670 10.508 0.3576 -0.0039 0.0271 8135TIP3 H180979 0.548 9.691 10.483 0.2821 0.2420 0.4998 8135TIP3 H280980 0.653 9.582 10.475 -0.5140 -0.5881 1.1682 8136TIP3 OH280981 5.755 4.862 4.025 -0.0672 -0.7845 0.2053 8136TIP3 H180982 5.726 4.925 4.090 0.2062 -1.9952 1.5683 8136TIP3 H280983 5.730 4.900 3.941 -1.3128 0.3774 1.0591 8137TIP3 OH280984 10.867 7.981 9.314 -0.3958 0.2482 -0.2559 8137TIP3 H180985 10.920 7.911 9.274 1.4761 1.0740 0.6588 8137TIP3 H280986 10.843 8.037 9.240 0.8901 0.3928 -0.5903 8138TIP3 OH280987 4.863 8.122 1.930 -0.0164 0.3486 -0.1912 8138TIP3 H180988 4.939 8.110 1.873 -0.0269 2.8899 -0.8476 8138TIP3 H280989 4.826 8.207 1.904 -3.2919 -0.9098 -0.0912 8139TIP3 OH280990 4.989 1.908 9.644 0.1553 0.2799 0.9472 8139TIP3 H180991 4.993 1.942 9.554 -0.0479 1.5841 1.4080 8139TIP3 H280992 4.955 1.819 9.634 3.8290 -1.1270 -0.6116 8140TIP3 OH280993 5.851 3.535 4.978 -1.0025 0.4355 -0.0458 8140TIP3 H180994 5.906 3.581 4.914 1.5351 -1.6052 0.5197 8140TIP3 H280995 5.807 3.467 4.927 0.7624 -0.9777 0.2484 8141TIP3 OH280996 7.606 1.819 4.774 0.2311 -0.0783 -0.5191 8141TIP3 H180997 7.589 1.770 4.855 -0.9579 -0.1293 -0.7817 8141TIP3 H280998 7.520 1.829 4.733 0.6111 1.1869 -1.0758 8142TIP3 OH280999 5.680 2.704 2.982 0.3377 0.2265 0.2762 8142TIP3 H181000 5.602 2.685 3.034 -1.0196 1.4254 -1.2066 8142TIP3 H281001 5.742 2.742 3.044 -1.4910 2.3110 0.9770 8143TIP3 OH281002 3.122 11.472 11.849 0.1141 -0.0701 -0.0928 8143TIP3 H181003 3.029 11.463 11.827 0.0186 0.7370 -0.0427 8143TIP3 H281004 3.166 11.476 11.765 0.2249 -1.4516 -0.1294 8144TIP3 OH281005 2.907 9.802 12.530 -0.1266 -0.2889 0.0650 8144TIP3 H181006 2.843 9.872 12.543 0.7162 0.0973 2.7573 8144TIP3 H281007 2.938 9.815 12.440 -1.8395 1.1907 -0.3754 8145TIP3 OH281008 11.018 6.818 8.843 0.0769 -0.0741 -0.2851 8145TIP3 H181009 11.075 6.895 8.846 1.6021 -1.1851 0.0950 8145TIP3 H281010 11.067 6.754 8.792 -0.8441 -1.0613 0.0423 8146TIP3 OH281011 6.681 10.966 12.462 -0.1115 -0.0482 0.4250 8146TIP3 H181012 6.680 10.912 12.542 0.9972 0.0293 0.5108 8146TIP3 H281013 6.734 10.916 12.400 0.2336 0.5570 0.2255 8147TIP3 OH281014 1.569 4.059 8.578 -0.0124 -0.7168 0.0538 8147TIP3 H181015 1.538 3.970 8.592 -1.8299 -0.2802 -0.8441 8147TIP3 H281016 1.625 4.053 8.501 0.4249 -1.1822 0.4022 8148TIP3 OH281017 2.126 6.557 1.990 0.2120 0.4983 0.7906 8148TIP3 H181018 2.155 6.564 2.081 0.5196 -0.4166 0.7797 8148TIP3 H281019 2.063 6.628 1.979 0.8524 1.1894 1.4483 8149TIP3 OH281020 6.527 2.440 2.459 -0.2793 -0.2655 0.0020 8149TIP3 H181021 6.485 2.405 2.381 -0.3380 2.6398 -1.4004 8149TIP3 H281022 6.461 2.497 2.499 0.2648 -0.5282 1.3252 8150TIP3 OH281023 8.008 8.251 11.947 -0.2007 0.5800 0.7091 8150TIP3 H181024 8.051 8.332 11.975 -0.2755 0.7494 0.3359 8150TIP3 H281025 8.003 8.198 12.027 -0.0037 0.8752 0.9203 8151TIP3 OH281026 10.432 8.720 8.704 -0.0156 -0.2152 0.2791 8151TIP3 H181027 10.411 8.651 8.642 0.7060 0.5527 -0.8471 8151TIP3 H281028 10.527 8.716 8.714 0.0070 0.4620 0.3915 8152TIP3 OH281029 4.384 0.028 8.477 0.0860 0.3180 -0.0453 8152TIP3 H181030 4.356 0.030 8.385 -1.0682 1.4448 0.2985 8152TIP3 H281031 4.306 0.002 8.525 1.1010 -1.9005 0.5246 8153TIP3 OH281032 9.845 9.484 2.697 0.0241 0.7104 -0.5692 8153TIP3 H181033 9.889 9.546 2.638 0.0185 2.8545 1.5620 8153TIP3 H281034 9.765 9.528 2.723 0.6506 0.4798 2.0544 8154TIP3 OH281035 4.118 7.332 9.983 0.3036 -0.1964 -0.2080 8154TIP3 H181036 4.187 7.331 10.048 -0.4879 0.4482 0.6700 8154TIP3 H281037 4.158 7.372 9.906 0.9261 0.0865 0.2556 8155TIP3 OH281038 5.802 6.803 0.056 0.3407 -0.6594 0.0549 8155TIP3 H181039 5.752 6.732 0.096 -2.1673 -0.7804 -2.9127 8155TIP3 H281040 5.764 6.883 0.093 1.5602 -0.7740 1.6378 8156TIP3 OH281041 5.736 7.074 11.164 0.2905 0.3996 0.5349 8156TIP3 H181042 5.749 7.166 11.139 0.2050 -0.0712 -1.3900 8156TIP3 H281043 5.646 7.054 11.137 0.0950 -0.1049 1.4979 8157TIP3 OH281044 2.208 8.142 8.871 -0.3952 0.1870 -0.1745 8157TIP3 H181045 2.139 8.116 8.932 -0.6950 1.4235 0.0590 8157TIP3 H281046 2.255 8.212 8.918 1.4558 -1.0842 -0.0508 8158TIP3 OH281047 7.851 8.522 2.464 -0.0997 0.8381 0.0366 8158TIP3 H181048 7.864 8.469 2.542 1.9170 0.6723 -0.3593 8158TIP3 H281049 7.806 8.464 2.402 1.3690 -0.1982 -0.1096 8159TIP3 OH281050 5.657 6.211 10.180 0.3542 0.0248 -0.4458 8159TIP3 H181051 5.583 6.202 10.120 1.0640 0.6993 -1.4676 8159TIP3 H281052 5.620 6.198 10.267 -0.7992 -0.4874 -0.9981 8160TIP3 OH281053 2.735 0.094 10.147 0.2722 0.0885 0.4118 8160TIP3 H181054 2.642 0.119 10.148 0.0511 -0.6466 -0.7312 8160TIP3 H281055 2.734 -0.001 10.154 0.8944 -0.0017 -0.6048 8161TIP3 OH281056 5.045 5.339 3.766 -0.0312 -0.0948 -0.0892 8161TIP3 H181057 4.988 5.264 3.785 1.2802 -1.0534 0.2412 8161TIP3 H281058 4.988 5.403 3.724 -1.2202 -1.2438 -0.2873 8162TIP3 OH281059 6.187 1.045 8.904 0.6675 0.1544 -0.1799 8162TIP3 H181060 6.275 1.062 8.937 1.3239 0.1390 -1.8290 8162TIP3 H281061 6.130 1.058 8.980 2.2175 -1.4154 1.3594 8163TIP3 OH281062 11.873 5.935 0.108 -0.3058 -0.0853 -0.4040 8163TIP3 H181063 11.827 5.946 0.192 -0.8124 -0.7136 -0.5948 8163TIP3 H281064 11.965 5.927 0.132 -0.2915 1.0768 -0.0050 8164TIP3 OH281065 11.258 8.260 1.750 -0.3902 -0.0090 0.5788 8164TIP3 H181066 11.341 8.213 1.753 0.5469 1.4288 -1.0066 8164TIP3 H281067 11.206 8.212 1.686 -0.4258 -0.3719 0.8773 8165TIP3 OH281068 10.615 1.268 9.137 0.0145 0.1084 0.3856 8165TIP3 H181069 10.655 1.191 9.177 -0.2047 0.2204 0.8169 8165TIP3 H281070 10.586 1.238 9.051 0.5647 -0.1073 0.2704 8166TIP3 OH281071 9.745 0.433 2.003 -0.6444 0.1859 0.2321 8166TIP3 H181072 9.724 0.395 1.917 -1.8553 1.4947 -0.0892 8166TIP3 H281073 9.812 0.375 2.038 -0.9169 -1.0336 -1.1165 8167TIP3 OH281074 6.614 0.997 0.743 -0.2130 -0.1212 0.7028 8167TIP3 H181075 6.584 1.081 0.778 0.1583 0.7012 -0.8539 8167TIP3 H281076 6.537 0.940 0.746 -0.7531 0.6102 0.7722 8168TIP3 OH281077 9.403 9.699 10.327 0.2685 0.4071 -0.5611 8168TIP3 H181078 9.432 9.649 10.251 0.0042 2.1422 -1.8644 8168TIP3 H281079 9.412 9.791 10.301 -0.4555 1.0582 1.2710 8169TIP3 OH281080 8.694 10.964 4.823 -0.8653 -0.1676 -0.0428 8169TIP3 H181081 8.681 10.921 4.907 -1.3077 1.3297 0.6949 8169TIP3 H281082 8.626 10.928 4.766 -0.0224 -1.8255 -0.0459 8170TIP3 OH281083 1.658 2.272 3.182 -0.3810 0.5678 0.3682 8170TIP3 H181084 1.607 2.317 3.115 1.5712 -0.5189 -2.0062 8170TIP3 H281085 1.704 2.343 3.228 -1.1122 1.2826 0.0329 8171TIP3 OH281086 4.541 0.971 3.840 -0.4105 0.0622 -0.3782 8171TIP3 H181087 4.629 1.000 3.865 -1.0800 0.9943 1.0260 8171TIP3 H281088 4.513 1.033 3.773 0.5435 -1.1348 -1.9552 8172TIP3 OH281089 5.127 5.418 4.075 0.3779 0.4508 -0.1838 8172TIP3 H181090 5.207 5.422 4.023 0.4929 -1.1442 -0.1710 8172TIP3 H281091 5.130 5.498 4.128 0.9694 1.4014 -1.5553 8173TIP3 OH281092 0.087 9.673 10.683 0.0712 0.1104 -0.5018 8173TIP3 H181093 0.040 9.639 10.607 -1.8928 0.1167 0.6419 8173TIP3 H281094 0.123 9.594 10.726 -0.4095 -0.0688 -0.4270 8174TIP3 OH281095 7.501 2.340 10.406 -1.1081 0.2007 -0.1200 8174TIP3 H181096 7.498 2.403 10.478 -0.6747 0.0892 0.0002 8174TIP3 H281097 7.573 2.281 10.428 -0.4873 0.6030 -0.9870 8175TIP3 OH281098 2.991 5.303 8.148 0.5405 0.6127 -0.2077 8175TIP3 H181099 2.918 5.312 8.209 0.3891 0.8634 -0.4248 8175TIP3 H281100 2.962 5.348 8.069 0.6022 0.0116 -0.5843 8176TIP3 OH281101 7.606 10.361 10.820 -0.4179 -0.6555 0.0457 8176TIP3 H181102 7.587 10.340 10.728 -3.1050 2.4978 -0.3206 8176TIP3 H281103 7.698 10.338 10.831 -0.2256 -2.0016 -3.1729 8177TIP3 OH281104 10.486 2.107 12.837 -0.1086 -0.6786 0.5469 8177TIP3 H181105 10.399 2.099 12.875 -0.7313 -2.3576 -1.0571 8177TIP3 H281106 10.520 2.018 12.836 2.6590 0.1780 3.2245 8178TIP3 OH281107 3.734 4.832 1.486 -0.0994 0.6058 0.4959 8178TIP3 H181108 3.751 4.904 1.547 1.7658 0.8346 -0.2106 8178TIP3 H281109 3.785 4.855 1.408 -0.1235 -1.0870 -0.0457 8179TIP3 OH281110 4.509 5.668 3.524 0.4587 -0.0850 -0.6289 8179TIP3 H181111 4.523 5.757 3.554 1.0879 -0.1022 -0.8611 8179TIP3 H281112 4.551 5.665 3.438 0.3510 -0.5753 -0.6672 8180TIP3 OH281113 2.921 1.122 1.588 -0.0620 -0.7446 -0.6642 8180TIP3 H181114 2.908 1.217 1.583 1.2126 -0.2457 2.8083 8180TIP3 H281115 2.837 1.088 1.620 -0.1371 -0.6148 -0.7246 8181TIP3 OH281116 5.192 0.031 3.887 -0.3801 -0.2952 -0.1564 8181TIP3 H181117 5.141 0.105 3.856 0.0420 -0.2893 -0.8669 8181TIP3 H281118 5.129 -0.024 3.934 -0.6882 0.5097 0.3780 8182TIP3 OH281119 8.053 10.391 0.218 -0.0526 -0.3818 -0.0965 8182TIP3 H181120 8.081 10.482 0.226 0.9730 -0.6542 -0.4090 8182TIP3 H281121 8.054 10.374 0.123 -0.8269 -0.5476 -0.0833 8183TIP3 OH281122 1.625 9.258 1.410 -0.5681 -0.1074 -0.1275 8183TIP3 H181123 1.549 9.298 1.452 0.5424 0.0781 1.8635 8183TIP3 H281124 1.634 9.304 1.327 -3.1489 -0.7889 -0.8642 8184TIP3 OH281125 10.759 2.110 12.110 0.4464 -0.6425 -0.0187 8184TIP3 H181126 10.831 2.078 12.056 1.0929 -0.2391 0.6053 8184TIP3 H281127 10.800 2.145 12.189 -0.5446 -2.0870 1.1923 8185TIP3 OH281128 10.337 10.096 10.317 0.0945 0.3247 0.7460 8185TIP3 H181129 10.342 10.163 10.249 -1.1837 0.0701 0.3611 8185TIP3 H281130 10.265 10.040 10.288 0.9732 -1.0667 1.1949 8186TIP3 OH281131 8.717 2.828 8.567 0.0023 0.2044 0.6418 8186TIP3 H181132 8.679 2.745 8.538 0.8858 -0.2891 0.8469 8186TIP3 H281133 8.736 2.875 8.487 -1.8546 0.8732 0.5343 8187TIP3 OH281134 9.945 6.594 3.568 0.3901 0.2259 -0.0300 8187TIP3 H181135 10.016 6.599 3.503 1.0561 -1.3475 0.5111 8187TIP3 H281136 9.945 6.502 3.595 -2.1629 0.0667 -0.3256 8188TIP3 OH281137 4.498 1.609 10.105 -0.2681 0.4216 0.3892 8188TIP3 H181138 4.508 1.697 10.141 -1.4875 0.6300 0.2460 8188TIP3 H281139 4.494 1.622 10.010 0.9461 0.0635 0.2735 8189TIP3 OH281140 10.280 6.550 1.878 0.6596 0.3573 -0.1056 8189TIP3 H181141 10.195 6.524 1.912 0.8460 -0.1433 -0.0033 8189TIP3 H281142 10.340 6.480 1.908 1.0545 0.5720 -0.3827 8190TIP3 OH281143 4.804 3.740 2.175 -0.3380 0.2201 0.0110 8190TIP3 H181144 4.869 3.801 2.211 1.6688 -1.2917 -0.9045 8190TIP3 H281145 4.846 3.655 2.179 -0.7253 -0.3391 -4.0300 8191TIP3 OH281146 6.747 3.461 1.385 -0.0694 0.3772 -0.3667 8191TIP3 H181147 6.752 3.379 1.435 3.9269 -0.7217 -2.1890 8191TIP3 H281148 6.665 3.454 1.335 -0.9722 -1.3747 1.2399 8192TIP3 OH281149 7.091 7.519 4.921 -0.4425 -0.6319 -0.2591 8192TIP3 H181150 7.075 7.602 4.875 -1.7402 -1.9206 -2.2928 8192TIP3 H281151 7.171 7.535 4.971 -1.6012 2.4016 0.8972 8193TIP3 OH281152 7.814 1.770 9.494 -0.4445 -0.0847 -0.1673 8193TIP3 H181153 7.793 1.828 9.420 1.5350 1.3348 0.3055 8193TIP3 H281154 7.833 1.686 9.453 -0.4458 0.3909 -1.1882 8194TIP3 OH281155 7.342 9.536 0.305 -0.2761 -0.3583 0.1459 8194TIP3 H181156 7.353 9.442 0.315 -0.1674 -0.4180 -0.5261 8194TIP3 H281157 7.249 9.551 0.324 -0.3267 -0.6175 0.1057 8195TIP3 OH281158 1.358 4.006 11.890 -0.4978 -0.3014 -0.0806 8195TIP3 H181159 1.439 4.056 11.900 -0.0545 -0.9475 -0.3682 8195TIP3 H281160 1.387 3.917 11.872 -1.2165 -0.0249 -3.0460 8196TIP3 OH281161 7.035 8.925 10.900 -0.0111 -0.0829 -0.1446 8196TIP3 H181162 7.095 8.925 10.826 0.9982 -0.0559 0.6508 8196TIP3 H281163 7.079 8.873 10.967 -1.6653 -1.5491 -0.1301 8197TIP3 OH281164 7.298 10.047 12.652 0.1736 -0.0257 0.5882 8197TIP3 H181165 7.251 10.126 12.678 -1.3446 -0.2154 -1.3756 8197TIP3 H281166 7.245 9.975 12.686 0.5537 -0.2257 0.7659 8198TIP3 OH281167 8.387 7.182 2.348 -0.4284 -0.6719 0.6593 8198TIP3 H181168 8.449 7.110 2.339 1.8175 1.2057 0.0759 8198TIP3 H281169 8.434 7.258 2.315 -2.8530 1.0039 0.8218 8199TIP3 OH281170 9.885 7.089 11.858 -0.3023 0.2975 -0.1693 8199TIP3 H181171 9.902 7.183 11.857 -0.2792 0.2958 0.1207 8199TIP3 H281172 9.843 7.072 11.773 0.0363 0.5017 -0.3805 8200TIP3 OH281173 1.871 2.078 8.538 -0.0266 0.3060 -0.1845 8200TIP3 H181174 1.819 2.004 8.569 0.3075 0.4470 0.7313 8200TIP3 H281175 1.874 2.138 8.612 1.4986 0.2700 -0.1772 8201TIP3 OH281176 9.753 11.627 12.718 0.0593 -0.1325 -0.0761 8201TIP3 H181177 9.757 11.692 12.788 0.1785 1.0218 -1.1035 8201TIP3 H281178 9.661 11.630 12.689 -0.0972 -0.9365 0.3382 8202TIP3 OH281179 0.629 9.824 8.730 0.8227 -0.3496 -0.3009 8202TIP3 H181180 0.563 9.885 8.697 1.9546 1.2327 0.2305 8202TIP3 H281181 0.669 9.786 8.652 1.2194 0.8523 -0.6927 8203TIP3 OH281182 5.453 7.392 2.110 0.5634 -0.2435 -0.2517 8203TIP3 H181183 5.502 7.474 2.117 -0.7692 0.8269 -2.4868 8203TIP3 H281184 5.517 7.329 2.077 0.7817 0.8346 -2.0101 8204TIP3 OH281185 5.425 9.481 8.972 -0.1146 0.3437 0.3437 8204TIP3 H181186 5.344 9.531 8.969 0.0222 0.6276 1.0052 8204TIP3 H281187 5.488 9.533 8.923 -0.7984 -0.8233 -1.8798 8205TIP3 OH281188 10.789 9.496 4.399 -0.3717 -0.2140 -0.5864 8205TIP3 H181189 10.732 9.481 4.323 -0.6776 2.0517 -0.8723 8205TIP3 H281190 10.865 9.541 4.363 1.2327 -2.3047 -0.0368 8206TIP3 OH281191 7.419 1.785 1.363 -0.4836 0.4095 0.0761 8206TIP3 H181192 7.486 1.800 1.295 -0.6437 2.3065 0.2875 8206TIP3 H281193 7.469 1.758 1.440 -0.1626 -0.2317 -0.3464 8207TIP3 OH281194 1.851 0.356 11.482 -0.0501 -0.1309 0.5490 8207TIP3 H181195 1.812 0.312 11.406 -0.9939 0.1216 0.8685 8207TIP3 H281196 1.943 0.330 11.480 -0.0383 -0.0595 -0.7316 8208TIP3 OH281197 0.790 3.246 0.726 -0.3367 -0.2105 -0.1957 8208TIP3 H181198 0.844 3.168 0.718 0.6402 0.0520 2.6018 8208TIP3 H281199 0.712 3.216 0.772 -0.3298 0.2978 0.1556 8209TIP3 OH281200 5.771 0.475 2.689 0.2694 0.1679 0.4824 8209TIP3 H181201 5.750 0.500 2.599 0.0797 -0.0374 0.4699 8209TIP3 H281202 5.835 0.403 2.679 -1.6241 -1.6005 0.4602 8210TIP3 OH281203 5.649 1.394 8.154 -0.0301 -0.0314 -0.2799 8210TIP3 H181204 5.647 1.386 8.058 1.2525 -0.7317 -0.2721 8210TIP3 H281205 5.627 1.306 8.185 3.0482 -0.8544 -0.0282 8211TIP3 OH281206 8.142 6.536 3.258 0.1586 -0.1631 -0.4058 8211TIP3 H181207 8.160 6.472 3.189 -3.3949 -0.8423 -0.9219 8211TIP3 H281208 8.123 6.617 3.211 1.1652 0.3480 0.0417 8212TIP3 OH281209 9.451 11.559 10.939 0.0769 0.0910 -0.5609 8212TIP3 H181210 9.443 11.557 10.843 0.1910 -2.6339 -0.5955 8212TIP3 H281211 9.543 11.538 10.956 0.1113 0.7899 0.1685 8213TIP3 OH281212 5.249 6.644 3.083 -0.1475 0.8504 0.7160 8213TIP3 H181213 5.289 6.567 3.042 -2.5085 0.6209 -1.4069 8213TIP3 H281214 5.288 6.719 3.038 -1.4378 0.6577 -0.7863 8214TIP3 OH281215 6.485 10.411 3.589 -0.0429 0.6790 -0.5052 8214TIP3 H181216 6.507 10.347 3.657 1.1327 0.8751 -0.6772 8214TIP3 H281217 6.394 10.433 3.605 -0.1946 -0.3510 0.1260 8215TIP3 OH281218 7.571 7.110 12.786 -0.0027 0.3049 -0.3945 8215TIP3 H181219 7.495 7.168 12.794 -2.1460 -2.1846 -1.1822 8215TIP3 H281220 7.568 7.057 12.865 -0.1012 -0.8960 -1.1806 8216TIP3 OH281221 7.584 8.386 12.157 -0.0889 -0.1679 0.4151 8216TIP3 H181222 7.528 8.460 12.179 1.2824 1.0646 -0.1083 8216TIP3 H281223 7.556 8.361 12.069 -0.0270 0.2577 0.2716 8217TIP3 OH281224 10.026 7.730 3.031 0.6880 -0.1723 0.1077 8217TIP3 H181225 9.951 7.674 3.010 1.1749 -0.6018 -0.5535 8217TIP3 H281226 10.000 7.776 3.110 -1.0860 1.1799 -1.1762 8218TIP3 OH281227 6.731 1.440 10.452 0.1513 -0.1692 0.3177 8218TIP3 H181228 6.666 1.503 10.483 -2.6614 -2.4351 -0.4644 8218TIP3 H281229 6.767 1.401 10.532 -1.0379 -0.2874 0.8245 8219TIP3 OH281230 1.568 10.387 10.632 0.3411 0.1052 -0.1196 8219TIP3 H181231 1.568 10.302 10.678 0.6524 0.0284 -0.2592 8219TIP3 H281232 1.487 10.387 10.582 -0.1946 0.3565 0.7382 8220TIP3 OH281233 1.086 2.615 2.242 -0.8820 -0.5302 -0.0330 8220TIP3 H181234 1.064 2.615 2.335 1.5808 2.8492 0.7411 8220TIP3 H281235 1.136 2.534 2.229 2.9602 1.0262 2.9896 8221TIP3 OH281236 8.932 4.875 8.478 -0.4383 0.3565 0.5210 8221TIP3 H181237 8.969 4.954 8.437 2.6351 -1.0627 0.2939 8221TIP3 H281238 8.955 4.804 8.418 -0.0101 -1.1566 2.3715 8222TIP3 OH281239 1.605 9.422 3.637 -0.3288 -0.1218 0.5450 8222TIP3 H181240 1.617 9.431 3.542 -0.1892 -3.2057 0.1676 8222TIP3 H281241 1.537 9.487 3.659 1.4230 2.4692 -1.1173 8223TIP3 OH281242 2.553 2.031 2.314 -0.3952 0.0684 0.3087 8223TIP3 H181243 2.534 2.051 2.405 -1.6000 -1.9157 0.5492 8223TIP3 H281244 2.529 2.110 2.266 -0.7337 0.7639 1.5871 8224TIP3 OH281245 3.696 2.115 9.172 -0.5113 0.2374 0.0835 8224TIP3 H181246 3.683 2.022 9.187 0.1993 -0.1763 -1.6743 8224TIP3 H281247 3.790 2.128 9.180 -0.6753 0.9768 1.0721 8225TIP3 OH281248 2.368 4.554 0.997 0.4584 -0.1818 -0.1238 8225TIP3 H181249 2.411 4.594 1.072 0.3628 -0.2057 -0.0561 8225TIP3 H281250 2.427 4.483 0.970 -0.0087 -0.8518 0.5795 8226TIP3 OH281251 4.669 8.667 12.421 0.1397 0.1201 0.2655 8226TIP3 H181252 4.601 8.643 12.484 0.6563 -0.4698 0.6166 8226TIP3 H281253 4.683 8.586 12.371 -0.0798 0.5107 -0.4288 8227TIP3 OH281254 7.271 1.225 12.441 0.3207 -0.4988 0.7133 8227TIP3 H181255 7.359 1.239 12.477 0.6800 -0.2788 -0.2099 8227TIP3 H281256 7.255 1.132 12.453 1.2324 -0.8008 -0.2782 8228TIP3 OH281257 9.915 0.514 4.165 0.0981 0.6067 0.6009 8228TIP3 H181258 9.903 0.428 4.204 -1.3713 0.2368 -0.5686 8228TIP3 H281259 9.985 0.502 4.101 -0.3164 0.1846 0.2174 8229TIP3 OH281260 0.605 0.593 3.657 -0.2024 -0.0029 -0.0107 8229TIP3 H181261 0.599 0.673 3.709 -2.3189 0.0845 -0.3000 8229TIP3 H281262 0.625 0.525 3.721 -1.5210 0.2954 0.7613 8230TIP3 OH281263 3.265 1.367 0.444 0.0998 0.0978 -0.1982 8230TIP3 H181264 3.328 1.392 0.376 -1.4865 0.3392 -1.6761 8230TIP3 H281265 3.312 1.379 0.526 1.5971 1.4034 -1.1679 8231TIP3 OH281266 5.210 0.839 2.802 0.1161 -0.4750 -0.3466 8231TIP3 H181267 5.150 0.765 2.796 -0.0866 -0.2992 -0.5330 8231TIP3 H281268 5.168 0.907 2.749 0.3624 -0.2712 -0.2787 8232TIP3 OH281269 0.365 8.730 0.618 0.7040 -0.7141 0.2583 8232TIP3 H181270 0.412 8.656 0.580 0.9160 -1.0302 1.1118 8232TIP3 H281271 0.424 8.765 0.684 0.3460 -0.1690 0.3018 8233TIP3 OH281272 0.477 1.666 9.833 -1.2174 0.3896 -0.7321 8233TIP3 H181273 0.390 1.628 9.837 -1.1141 0.2098 0.3850 8233TIP3 H281274 0.530 1.610 9.890 -0.3358 0.4081 -1.5121 8234TIP3 OH281275 7.837 4.558 2.714 -0.2801 -0.6617 -0.1701 8234TIP3 H181276 7.916 4.561 2.767 0.3318 -0.4147 -1.0659 8234TIP3 H281277 7.765 4.563 2.777 0.3937 -1.8061 0.7123 8235TIP3 OH281278 4.057 0.663 1.875 -0.1205 0.3674 0.1742 8235TIP3 H181279 4.044 0.575 1.842 -0.0910 -0.3953 2.0677 8235TIP3 H281280 4.152 0.678 1.866 -0.1196 0.1995 -0.1179 8236TIP3 OH281281 6.865 1.820 3.237 0.2754 -0.6673 -0.5557 8236TIP3 H181282 6.943 1.868 3.210 -1.2148 1.4797 -1.3368 8236TIP3 H281283 6.881 1.730 3.210 2.7715 -0.4664 0.0247 8237TIP3 OH281284 11.175 9.660 8.998 -0.0073 -0.7773 -0.5541 8237TIP3 H181285 11.186 9.566 8.983 2.0715 -0.7267 0.2793 8237TIP3 H281286 11.256 9.687 9.042 -1.1091 1.1553 0.4361 8238TIP3 OH281287 7.187 2.275 11.009 0.0983 0.0063 0.4940 8238TIP3 H181288 7.105 2.237 11.040 1.1415 -0.8178 2.3407 8238TIP3 H281289 7.246 2.201 10.996 1.0617 0.7080 0.7418 8239TIP3 OH281290 1.446 6.714 3.147 -0.3985 -0.0003 -0.2733 8239TIP3 H181291 1.395 6.685 3.223 1.4242 -1.5953 0.4079 8239TIP3 H281292 1.438 6.642 3.084 0.1093 0.2233 -0.5993 8240TIP3 OH281293 11.812 7.911 0.225 0.1243 0.8243 -0.3288 8240TIP3 H181294 11.805 7.921 0.320 0.9014 0.8710 -0.2736 8240TIP3 H281295 11.733 7.862 0.200 1.4651 -2.1507 0.7791 8241TIP3 OH281296 4.421 10.788 1.448 0.1381 -0.2740 -0.3780 8241TIP3 H181297 4.483 10.827 1.511 0.4946 -1.0948 -0.2068 8241TIP3 H281298 4.354 10.746 1.503 -0.5515 0.5631 -0.5633 8242TIP3 OH281299 2.405 10.275 3.457 0.3346 0.2204 0.0831 8242TIP3 H181300 2.312 10.299 3.454 0.4285 0.6600 0.5049 8242TIP3 H281301 2.426 10.249 3.367 -0.0885 0.5180 -0.1056 8243TIP3 OH281302 2.401 6.051 9.743 -0.0208 -0.4698 0.4584 8243TIP3 H181303 2.325 5.994 9.755 -0.5172 -0.5478 -2.3436 8243TIP3 H281304 2.475 5.991 9.740 -0.1711 -0.6648 0.5806 8244TIP3 OH281305 3.025 10.253 12.904 -0.5613 -0.3325 -0.5124 8244TIP3 H181306 2.961 10.277 12.837 0.2961 -1.3170 -1.7355 8244TIP3 H281307 2.979 10.191 12.961 -0.6455 -1.2887 -1.5742 8245TIP3 OH281308 1.722 4.983 10.880 -0.6039 -0.5774 0.0264 8245TIP3 H181309 1.710 5.020 10.792 0.9508 -1.6783 -0.6964 8245TIP3 H281310 1.742 4.891 10.865 1.0709 -0.5011 1.4317 8246TIP3 OH281311 0.841 11.080 1.170 -0.2514 -0.5630 0.0846 8246TIP3 H181312 0.860 11.031 1.250 -0.2446 1.3373 1.2963 8246TIP3 H281313 0.855 11.171 1.193 1.2904 -0.0192 -2.5398 8247TIP3 OH281314 3.180 0.503 12.302 0.5770 -0.1029 0.0768 8247TIP3 H181315 3.275 0.515 12.302 0.4632 0.9465 0.8498 8247TIP3 H281316 3.161 0.468 12.215 1.5728 0.6179 -0.4623 8248TIP3 OH281317 6.004 9.337 11.872 -0.3128 0.7550 0.6643 8248TIP3 H181318 6.072 9.347 11.804 0.6558 0.4742 1.5582 8248TIP3 H281319 5.928 9.303 11.825 -0.0512 1.6776 -0.4840 8249TIP3 OH281320 10.693 1.577 1.458 -0.2042 0.0474 -0.2345 8249TIP3 H181321 10.632 1.512 1.422 1.0950 -1.3877 0.0088 8249TIP3 H281322 10.725 1.625 1.382 0.9558 -1.5646 -0.8179 8250TIP3 OH281323 10.053 1.203 9.608 0.3194 0.3190 -0.4830 8250TIP3 H181324 10.089 1.208 9.697 1.6898 1.1868 -1.0533 8250TIP3 H281325 10.036 1.110 9.595 -2.0101 0.3641 1.4473 8251TIP3 OH281326 2.180 0.514 9.226 0.4344 0.0702 0.2702 8251TIP3 H181327 2.119 0.502 9.153 -0.4993 -0.5161 1.1093 8251TIP3 H281328 2.257 0.555 9.187 -0.6728 1.2959 -0.7600 8252TIP3 OH281329 7.137 1.931 10.745 -0.2225 -0.3320 -0.0505 8252TIP3 H181330 7.202 1.996 10.772 -0.0223 -0.2104 -0.8019 8252TIP3 H281331 7.184 1.872 10.687 -0.6293 -0.6297 -0.0880 8253TIP3 OH281332 2.123 1.332 1.733 -0.2755 0.4440 0.1238 8253TIP3 H181333 2.171 1.255 1.702 1.4084 0.7660 1.7492 8253TIP3 H281334 2.102 1.381 1.653 0.7897 -0.4927 -0.7608 8254TIP3 OH281335 7.753 4.104 11.389 0.6765 0.3250 -0.5570 8254TIP3 H181336 7.763 4.119 11.295 0.4709 -0.6612 -0.7436 8254TIP3 H281337 7.664 4.071 11.399 0.9470 -0.2883 -0.1103 8255TIP3 OH281338 5.887 7.548 9.460 -0.6957 -0.1188 -0.0622 8255TIP3 H181339 5.899 7.563 9.367 0.0429 -0.2628 0.0071 8255TIP3 H281340 5.965 7.586 9.501 -1.6181 1.1085 0.6176 8256TIP3 OH281341 4.534 11.654 0.877 -0.4608 0.4921 -0.0813 8256TIP3 H181342 4.491 11.628 0.795 -0.2062 -0.5488 0.0918 8256TIP3 H281343 4.476 11.721 0.914 -1.6378 -0.4451 -0.1442 8257TIP3 OH281344 0.389 5.200 1.811 -0.5458 0.3201 -0.3678 8257TIP3 H181345 0.440 5.250 1.749 -0.5734 1.5217 0.5509 8257TIP3 H281346 0.400 5.109 1.784 0.9800 0.6659 -0.9749 8258TIP3 OH281347 7.199 1.669 4.226 0.6491 0.4721 -0.0420 8258TIP3 H181348 7.242 1.713 4.299 0.6873 -0.1380 0.3074 8258TIP3 H281349 7.119 1.633 4.264 1.0166 -0.4589 -0.1303 8259TIP3 OH281350 9.208 10.829 10.740 -0.0646 0.3685 -0.6669 8259TIP3 H181351 9.202 10.759 10.805 0.7385 1.1799 0.3150 8259TIP3 H281352 9.302 10.835 10.720 0.4250 3.3590 1.8149 8260TIP3 OH281353 8.043 10.490 9.847 -0.6803 0.0365 0.3756 8260TIP3 H181354 8.027 10.572 9.893 2.7000 -0.0283 1.9767 8260TIP3 H281355 7.999 10.423 9.900 0.0130 0.3914 1.4187 8261TIP3 OH281356 10.673 8.696 12.163 -0.6495 -0.7346 0.1033 8261TIP3 H181357 10.761 8.677 12.195 -0.6308 0.2748 0.6743 8261TIP3 H281358 10.619 8.625 12.199 -0.4622 -0.1437 1.6328 8262TIP3 OH281359 9.508 8.923 12.463 -0.1686 0.0643 -0.1615 8262TIP3 H181360 9.564 8.854 12.428 1.2966 0.1809 1.7705 8262TIP3 H281361 9.556 8.956 12.540 -1.4444 2.3134 -0.2386 8263TIP3 OH281362 11.236 9.242 1.490 0.4760 -0.0436 0.6756 8263TIP3 H181363 11.188 9.181 1.546 -1.6822 -0.3153 -1.3296 8263TIP3 H281364 11.261 9.314 1.548 -0.9376 -0.6818 2.1444 8264TIP3 OH281365 3.304 3.910 12.346 0.6579 -0.0830 -0.3480 8264TIP3 H181366 3.355 3.945 12.272 0.8734 -0.3109 -0.3084 8264TIP3 H281367 3.319 3.973 12.416 1.2760 -0.3987 -0.1897 8265TIP3 OH281368 8.809 5.793 9.623 0.3301 -0.3781 0.1179 8265TIP3 H181369 8.742 5.753 9.678 0.8341 0.9677 1.8042 8265TIP3 H281370 8.827 5.727 9.556 -2.1452 -1.0533 0.0092 8266TIP3 OH281371 8.412 9.283 10.319 -0.2112 -0.9758 -0.5322 8266TIP3 H181372 8.493 9.315 10.280 0.8860 -3.8730 -0.9455 8266TIP3 H281373 8.439 9.245 10.403 -2.0399 2.3659 1.7949 8267TIP3 OH281374 5.836 6.197 0.521 -1.2487 0.1403 -0.0215 8267TIP3 H181375 5.809 6.209 0.611 -0.0454 1.7316 0.1785 8267TIP3 H281376 5.922 6.155 0.527 -0.8002 0.9765 -0.3685 8268TIP3 OH281377 9.120 7.144 10.295 0.0228 0.1689 -0.6220 8268TIP3 H181378 9.150 7.055 10.314 1.1398 0.7049 0.2408 8268TIP3 H281379 9.134 7.153 10.200 1.6734 0.0144 -0.4378 8269TIP3 OH281380 2.999 10.271 3.712 -0.2550 0.3476 0.9657 8269TIP3 H181381 3.050 10.344 3.677 -0.2275 0.5362 1.3940 8269TIP3 H281382 2.911 10.284 3.676 0.1490 -0.3631 -0.3280 8270TIP3 OH281383 3.274 10.404 1.556 -0.2641 -0.0456 -0.0807 8270TIP3 H181384 3.193 10.431 1.512 0.2820 0.3800 -0.8609 8270TIP3 H281385 3.247 10.334 1.616 -0.7886 -1.9629 -2.4090 8271TIP3 OH281386 0.365 3.341 1.350 -0.0064 -0.0234 -0.6719 8271TIP3 H181387 0.412 3.261 1.325 0.6831 0.1025 0.1584 8271TIP3 H281388 0.428 3.390 1.402 -0.7933 0.5508 -0.2426 8272TIP3 OH281389 8.314 9.274 3.263 -0.3172 -0.0677 0.0561 8272TIP3 H181390 8.300 9.284 3.168 -1.3563 0.4592 0.2427 8272TIP3 H281391 8.279 9.188 3.284 0.8830 -0.6381 -0.1929 8273TIP3 OH281392 0.570 4.790 8.732 -0.6934 0.1687 0.1121 8273TIP3 H181393 0.586 4.751 8.646 0.6383 -0.2690 0.5226 8273TIP3 H281394 0.541 4.879 8.713 -0.2823 0.1231 -0.7872 8274TIP3 OH281395 8.963 3.226 8.387 0.3783 -0.1554 0.4950 8274TIP3 H181396 8.900 3.218 8.315 -0.1563 -0.4627 0.9847 8274TIP3 H281397 9.013 3.144 8.384 -0.1181 -0.4821 0.9007 8275TIP3 OH281398 2.339 9.597 2.444 0.3319 -0.8337 -0.7690 8275TIP3 H181399 2.299 9.609 2.358 0.0186 -2.0345 -0.7991 8275TIP3 H281400 2.431 9.579 2.427 0.9628 1.8810 -0.7016 8276TIP3 OH281401 2.941 8.496 9.893 -0.0618 -0.0224 -0.2224 8276TIP3 H181402 2.876 8.426 9.897 -1.7909 1.3517 -1.7968 8276TIP3 H281403 3.009 8.463 9.835 0.1373 -1.1014 0.6098 8277TIP3 OH281404 3.148 2.843 1.403 0.2074 0.0717 0.6008 8277TIP3 H181405 3.160 2.892 1.485 -2.0460 2.9379 -0.5919 8277TIP3 H281406 3.058 2.812 1.407 0.8494 -2.0084 0.2100 8278TIP3 OH281407 9.390 2.270 1.264 0.1544 0.0995 -0.2182 8278TIP3 H181408 9.375 2.312 1.179 0.3049 0.9433 0.1604 8278TIP3 H281409 9.442 2.333 1.313 1.0796 -0.8778 0.0930 8279TIP3 OH281410 5.720 1.359 0.384 0.1617 0.0528 0.5023 8279TIP3 H181411 5.676 1.436 0.420 0.5685 0.3837 0.3078 8279TIP3 H281412 5.702 1.363 0.290 -1.3553 -1.1056 0.7027 8280TIP3 OH281413 9.666 9.875 2.630 0.2089 -0.4533 -0.5647 8280TIP3 H181414 9.716 9.941 2.678 -0.5390 -0.1326 -0.2137 8280TIP3 H281415 9.582 9.917 2.611 -0.5982 -1.5580 0.3787 8281TIP3 OH281416 0.912 8.546 10.262 -0.5592 0.1469 -0.0377 8281TIP3 H181417 0.924 8.452 10.276 -0.7954 0.2222 0.6988 8281TIP3 H281418 0.942 8.586 10.344 -1.2435 0.6571 -0.0302 8282TIP3 OH281419 5.808 10.292 9.844 0.7236 0.3081 0.4061 8282TIP3 H181420 5.816 10.258 9.755 0.9855 1.0769 0.1271 8282TIP3 H281421 5.886 10.260 9.889 0.5259 -0.1922 0.3977 8283TIP3 OH281422 10.389 6.980 1.538 0.0001 0.4143 0.6694 8283TIP3 H181423 10.378 7.074 1.545 1.0426 0.5092 1.2309 8283TIP3 H281424 10.467 6.961 1.592 0.7348 -0.5567 -0.6858 8284TIP3 OH281425 0.045 5.388 11.545 -0.2730 0.3276 0.3423 8284TIP3 H181426 -0.007 5.395 11.625 -0.5503 -0.0660 0.1990 8284TIP3 H281427 0.023 5.466 11.494 0.4199 0.9321 0.9465 8285TIP3 OH281428 7.171 3.608 3.575 0.6973 0.1103 0.2623 8285TIP3 H181429 7.161 3.565 3.490 2.0002 2.7268 -1.3631 8285TIP3 H281430 7.081 3.631 3.601 0.4045 3.3455 -2.8433 8286TIP3 OH281431 0.638 1.224 4.246 -0.4329 0.1689 -0.2720 8286TIP3 H181432 0.628 1.221 4.151 -0.1531 -0.1531 -0.2926 8286TIP3 H281433 0.728 1.254 4.260 -1.0697 2.1602 -0.0932 8287TIP3 OH281434 1.074 8.993 11.027 0.0997 0.5952 -0.3254 8287TIP3 H181435 1.141 8.977 11.093 -1.1472 1.3304 1.1569 8287TIP3 H281436 1.093 9.080 10.993 -0.9989 1.4981 1.2567 8288TIP3 OH281437 9.449 10.541 4.214 0.9503 -0.3427 -0.0241 8288TIP3 H181438 9.477 10.553 4.123 0.9391 -0.7977 -0.0886 8288TIP3 H281439 9.453 10.629 4.252 -3.6448 0.9223 -1.7551 8289TIP3 OH281440 6.000 11.308 10.522 0.0023 0.0327 0.1254 8289TIP3 H181441 6.002 11.244 10.451 -1.9531 -1.6257 1.4439 8289TIP3 H281442 5.937 11.374 10.492 -0.7048 -0.5835 0.2012 8290TIP3 OH281443 10.506 2.420 3.269 0.0373 -0.4521 -0.0117 8290TIP3 H181444 10.511 2.414 3.174 -2.1723 1.0865 -0.2988 8290TIP3 H281445 10.547 2.504 3.290 -1.8750 0.5303 0.0414 8291TIP3 OH281446 11.665 8.042 0.696 0.0670 0.4580 -0.3906 8291TIP3 H181447 11.657 8.116 0.756 0.6616 0.3499 -0.1749 8291TIP3 H281448 11.577 8.031 0.660 0.0188 1.3816 -0.5652 8292TIP3 OH281449 3.519 11.425 12.247 0.0381 0.4495 0.1457 8292TIP3 H181450 3.453 11.480 12.205 -2.0324 0.4241 3.0930 8292TIP3 H281451 3.471 11.379 12.316 2.2179 -3.1387 -0.5059 8293TIP3 OH281452 3.054 7.943 9.336 0.1936 -0.3794 0.8537 8293TIP3 H181453 3.034 7.922 9.428 -0.5981 -0.1965 0.7326 8293TIP3 H281454 2.969 7.939 9.292 0.5372 -0.2419 0.1711 8294TIP3 OH281455 6.173 6.395 12.332 -0.2905 0.1336 -0.1630 8294TIP3 H181456 6.182 6.452 12.255 0.4500 -0.2081 -0.3478 8294TIP3 H281457 6.255 6.407 12.380 0.0605 -1.0547 -0.4137 8295TIP3 OH281458 5.277 11.125 11.487 1.0654 -0.1496 0.2542 8295TIP3 H181459 5.330 11.063 11.538 -0.6132 -1.6668 0.2784 8295TIP3 H281460 5.270 11.202 11.543 1.2795 -0.8520 1.2837 8296TIP3 OH281461 7.467 9.492 12.682 -0.5415 0.0602 0.4358 8296TIP3 H181462 7.486 9.568 12.627 -2.3221 0.2737 0.0631 8296TIP3 H281463 7.457 9.529 12.770 2.5244 -0.3091 1.0679 8297TIP3 OH281464 4.368 6.199 12.970 0.0289 -0.5182 0.1146 8297TIP3 H181465 4.459 6.179 12.992 0.2105 0.1828 0.0378 8297TIP3 H281466 4.317 6.146 13.031 0.4852 -0.9774 0.1074 8298TIP3 OH281467 6.551 11.013 9.005 -0.0230 -0.2751 -0.3444 8298TIP3 H181468 6.569 10.941 8.944 -1.0083 -0.0873 -0.8601 8298TIP3 H281469 6.457 11.009 9.020 -0.2885 1.5893 -1.2315 8299TIP3 OH281470 6.638 1.401 2.297 -0.2347 0.0172 -0.4428 8299TIP3 H181471 6.677 1.335 2.354 -0.6630 2.0281 2.3822 8299TIP3 H281472 6.544 1.389 2.307 -0.3278 -0.0697 -1.3434 8300TIP3 OH281473 5.636 1.826 1.986 -0.0346 -0.0650 0.0741 8300TIP3 H181474 5.610 1.801 2.075 2.0249 0.5393 0.9161 8300TIP3 H281475 5.710 1.886 1.999 -0.3509 0.8769 -2.0346 8301TIP3 OH281476 3.279 2.128 12.691 -0.7668 -0.0418 -0.2477 8301TIP3 H181477 3.237 2.082 12.618 0.9861 -0.8524 -0.8022 8301TIP3 H281478 3.284 2.063 12.761 0.1470 -0.2032 -0.4379 8302TIP3 OH281479 10.052 2.102 2.906 0.2063 -0.3130 0.6704 8302TIP3 H181480 10.054 2.049 2.826 0.0926 -0.6898 0.9161 8302TIP3 H281481 10.101 2.180 2.884 -0.2737 -0.1761 0.0546 8303TIP3 OH281482 5.116 0.183 12.276 -0.1857 -0.0888 -0.0401 8303TIP3 H181483 5.026 0.160 12.255 0.1833 -1.7134 0.0688 8303TIP3 H281484 5.137 0.253 12.214 -0.4082 -2.0811 -2.5263 8304TIP3 OH281485 9.919 7.975 0.317 0.2249 -0.3995 -0.1192 8304TIP3 H181486 9.869 8.056 0.320 1.1715 0.1798 0.5237 8304TIP3 H281487 9.872 7.920 0.253 -0.8052 0.3806 -0.0584 8305TIP3 OH281488 10.032 3.708 1.404 -0.3026 -0.6573 0.6638 8305TIP3 H181489 10.097 3.746 1.345 -0.4364 0.4365 1.2012 8305TIP3 H281490 9.960 3.771 1.404 -1.0119 -1.4477 0.7271 8306TIP3 OH281491 9.931 10.539 0.752 -0.3534 0.2921 -0.9414 8306TIP3 H181492 9.917 10.457 0.800 -0.6543 0.5566 -0.5776 8306TIP3 H281493 9.844 10.572 0.735 -0.2222 0.8345 -0.5738 8307TIP3 OH281494 11.302 7.167 0.460 -0.5013 -0.1271 -0.2947 8307TIP3 H181495 11.306 7.113 0.381 0.3679 0.5992 -0.7662 8307TIP3 H281496 11.382 7.145 0.508 -0.5286 0.1751 -0.1099 8308TIP3 OH281497 0.917 0.373 0.839 -0.4853 0.3857 0.2974 8308TIP3 H181498 0.939 0.391 0.930 2.4560 0.3282 -0.2881 8308TIP3 H281499 0.965 0.293 0.818 -0.3032 0.9139 -1.5342 8309TIP3 OH281500 1.292 6.889 4.434 0.0102 -0.5003 -0.2812 8309TIP3 H181501 1.268 6.925 4.349 -0.6580 -0.1786 0.0397 8309TIP3 H281502 1.313 6.797 4.416 1.9282 0.0559 -1.1368 8310TIP3 OH281503 9.734 6.057 10.750 -0.5607 0.9005 -0.1948 8310TIP3 H181504 9.696 5.996 10.813 0.0556 -0.0313 -0.7035 8310TIP3 H281505 9.804 6.102 10.798 1.6087 -1.5750 -0.7998 8311TIP3 OH281506 4.521 9.733 10.442 0.1802 0.4346 -0.2807 8311TIP3 H181507 4.436 9.703 10.408 -0.1107 1.6610 -0.6912 8311TIP3 H281508 4.579 9.731 10.365 0.2420 0.5991 -0.2384 8312TIP3 OH281509 9.935 2.368 11.881 0.4745 0.1455 -0.7957 8312TIP3 H181510 10.002 2.385 11.947 -1.2716 2.0260 0.6267 8312TIP3 H281511 9.860 2.336 11.930 -0.1745 -0.5424 -2.1672 8313TIP3 OH281512 1.002 2.811 1.013 -0.0433 0.0529 -0.0411 8313TIP3 H181513 0.924 2.781 0.964 0.1112 3.5803 -2.9161 8313TIP3 H281514 0.972 2.888 1.060 1.0618 -0.3327 1.3409 8314TIP3 OH281515 2.990 1.038 12.124 -0.3635 0.0798 0.1719 8314TIP3 H181516 3.010 0.960 12.175 0.5988 0.6725 0.7216 8314TIP3 H281517 3.073 1.062 12.082 -0.7821 0.4815 -0.4447 8315TIP3 OH281518 0.335 5.181 12.011 -0.0086 -0.1882 0.2150 8315TIP3 H181519 0.341 5.093 12.048 0.0830 -0.6554 -0.8572 8315TIP3 H281520 0.241 5.199 12.009 -0.0637 -0.4918 -0.0675 8316TIP3 OH281521 1.267 0.755 0.288 0.2877 0.0477 -0.4617 8316TIP3 H181522 1.194 0.765 0.350 1.2566 0.4653 0.6296 8316TIP3 H281523 1.231 0.698 0.220 -0.8094 -0.4272 0.4690 8317TIP3 OH281524 2.575 0.646 10.611 -0.5380 0.5865 -0.4152 8317TIP3 H181525 2.626 0.598 10.545 0.3246 -0.9968 1.3090 8317TIP3 H281526 2.498 0.678 10.563 0.7642 0.8007 -2.5050 8318TIP3 OH281527 1.699 2.823 2.704 0.3210 0.6755 0.0719 8318TIP3 H181528 1.647 2.742 2.705 -0.4386 1.1338 -0.8417 8318TIP3 H281529 1.789 2.792 2.692 -0.0949 -0.0192 -1.7381 8319TIP3 OH281530 2.134 5.512 3.466 0.4283 0.1650 0.1728 8319TIP3 H181531 2.118 5.561 3.385 1.1887 0.9660 0.4959 8319TIP3 H281532 2.047 5.496 3.502 -0.0136 -1.1782 -1.3415 8320TIP3 OH281533 6.376 10.862 0.802 -0.1915 -0.1433 0.1649 8320TIP3 H181534 6.397 10.915 0.879 1.5901 0.9326 -0.9871 8320TIP3 H281535 6.455 10.810 0.787 -0.9783 -1.2645 -0.2577 8321TIP3 OH281536 0.780 10.591 12.175 -0.1666 0.1422 -0.5461 8321TIP3 H181537 0.854 10.619 12.230 -0.7873 -1.0819 0.9675 8321TIP3 H281538 0.718 10.664 12.181 0.2103 0.4594 -0.4448 8322TIP3 OH281539 8.818 1.528 4.104 -0.2478 -0.1651 0.5141 8322TIP3 H181540 8.840 1.617 4.075 -0.7410 -0.5162 -0.9933 8322TIP3 H281541 8.723 1.523 4.095 -0.2582 -0.7428 0.9307 8323TIP3 OH281542 11.891 3.941 3.059 0.1983 -0.2614 -0.2044 8323TIP3 H181543 11.968 3.997 3.065 0.1398 -0.1425 -0.5512 8323TIP3 H281544 11.818 4.001 3.042 0.2950 -0.5296 -1.7108 8324TIP3 OH281545 10.453 2.032 1.822 0.3829 -0.2943 -0.4425 8324TIP3 H181546 10.439 2.123 1.848 0.3330 -0.6248 0.7344 8324TIP3 H281547 10.366 2.000 1.800 0.4037 -0.0603 -0.8888 8325TIP3 OH281548 2.994 2.691 2.678 -0.1361 -0.0062 0.5184 8325TIP3 H181549 2.909 2.656 2.652 0.1389 -0.2877 0.0046 8325TIP3 H281550 3.058 2.628 2.647 0.3018 0.4766 0.4150 8326TIP3 OH281551 0.251 2.724 2.878 -0.4068 0.3802 -1.0954 8326TIP3 H181552 0.317 2.657 2.860 -1.2033 -0.8234 0.3101 8326TIP3 H281553 0.171 2.676 2.897 -0.4460 1.5013 2.4103 8327TIP3 OH281554 3.788 8.924 3.236 0.0994 0.1374 -0.2618 8327TIP3 H181555 3.702 8.923 3.194 0.8085 -2.0463 -1.8456 8327TIP3 H281556 3.802 8.833 3.263 1.4602 0.6819 1.0050 8328TIP3 OH281557 2.817 5.796 0.187 -0.0154 0.5724 0.4129 8328TIP3 H181558 2.882 5.813 0.254 -1.4421 1.6945 1.5907 8328TIP3 H281559 2.734 5.823 0.227 -0.7866 2.4773 -2.1801 8329TIP3 OH281560 11.387 5.342 10.815 -0.1910 -0.2098 -0.1324 8329TIP3 H181561 11.313 5.286 10.841 0.2269 0.2846 2.3695 8329TIP3 H281562 11.360 5.379 10.731 -2.3823 -0.7838 0.2480 8330TIP3 OH281563 7.810 7.906 3.899 -0.3665 0.2268 -0.0281 8330TIP3 H181564 7.823 7.910 3.804 -1.0235 -0.4715 -0.1585 8330TIP3 H281565 7.732 7.959 3.915 0.2707 1.1199 0.2581 8331TIP3 OH281566 8.815 3.526 10.194 -0.9511 -0.4131 0.3709 8331TIP3 H181567 8.779 3.615 10.193 -1.3824 -0.5827 0.5125 8331TIP3 H281568 8.750 3.474 10.147 -1.3134 -0.8787 1.3638 8332TIP3 OH281569 4.109 7.160 0.366 0.2418 0.5092 -0.1170 8332TIP3 H181570 4.160 7.085 0.335 1.9754 1.8289 -0.5927 8332TIP3 H281571 4.039 7.170 0.301 -0.0474 -0.6872 -0.0184 8333TIP3 OH281572 8.516 2.135 0.974 0.4743 0.1037 0.1481 8333TIP3 H181573 8.590 2.181 1.013 0.2836 0.1665 0.4363 8333TIP3 H281574 8.553 2.053 0.941 0.5685 -0.1066 0.7708 8334TIP3 OH281575 11.848 10.268 0.903 0.5843 0.1759 0.0475 8334TIP3 H181576 11.758 10.244 0.921 0.5473 0.6862 0.5577 8334TIP3 H281577 11.875 10.210 0.832 0.3982 -1.1314 1.0208 8335TIP3 OH281578 0.686 0.369 12.777 -0.2321 0.3306 0.3215 8335TIP3 H181579 0.781 0.377 12.767 -0.1884 0.1173 0.5524 8335TIP3 H281580 0.674 0.326 12.862 -0.5142 -0.2017 0.0239 8336TIP3 OH281581 8.826 7.348 11.448 0.2649 0.3886 0.4301 8336TIP3 H181582 8.797 7.264 11.413 0.4355 0.2715 0.5663 8336TIP3 H281583 8.789 7.352 11.537 0.3081 0.4287 0.4464 8337TIP3 OH281584 1.163 8.255 10.503 -0.1696 0.5993 -0.3568 8337TIP3 H181585 1.210 8.248 10.585 2.8523 0.3296 -1.9852 8337TIP3 H281586 1.109 8.176 10.498 -1.7940 1.4557 2.0673 8338TIP3 OH281587 1.550 10.738 10.431 0.0386 -0.2482 -0.3601 8338TIP3 H181588 1.642 10.741 10.456 -0.1505 -1.4902 0.5754 8338TIP3 H281589 1.502 10.750 10.512 -0.6418 0.4455 -0.8483 8339TIP3 OH281590 7.397 6.094 12.840 -0.2769 0.0746 0.0833 8339TIP3 H181591 7.440 6.046 12.769 1.3781 -0.6015 1.4846 8339TIP3 H281592 7.304 6.077 12.826 0.0512 -0.6585 -1.4821 8340TIP3 OH281593 0.638 3.814 8.486 -0.1742 -0.2463 0.3694 8340TIP3 H181594 0.614 3.865 8.408 2.5536 0.8428 0.1361 8340TIP3 H281595 0.655 3.726 8.453 -1.1871 -0.3691 0.1364 8341TIP3 OH281596 2.985 9.315 8.499 0.0131 0.4471 0.1875 8341TIP3 H181597 2.990 9.397 8.549 -1.7682 -0.0564 1.2713 8341TIP3 H281598 2.939 9.339 8.419 1.4197 0.9113 -0.5257 8342TIP3 OH281599 9.568 1.993 2.173 0.0625 -0.2815 0.7481 8342TIP3 H181600 9.588 2.086 2.165 2.7463 -0.8491 -0.1535 8342TIP3 H281601 9.528 1.969 2.089 -1.3527 0.1603 1.2648 8343TIP3 OH281602 2.706 3.483 2.610 0.6592 0.0078 -0.2931 8343TIP3 H181603 2.744 3.397 2.595 1.8402 0.4488 0.0710 8343TIP3 H281604 2.618 3.465 2.644 1.2480 -1.0605 0.7215 8344TIP3 OH281605 4.669 6.683 2.125 0.7037 0.6741 -0.1742 8344TIP3 H181606 4.743 6.633 2.159 -0.6051 -1.1631 0.1251 8344TIP3 H281607 4.689 6.694 2.032 1.6353 0.7437 0.0226 8345TIP3 OH281608 11.734 5.062 2.396 0.4463 0.3238 1.1403 8345TIP3 H181609 11.733 5.157 2.412 -0.3525 0.3068 1.2421 8345TIP3 H281610 11.824 5.043 2.370 0.1820 1.4492 -0.8686 8346TIP3 OH281611 9.303 3.152 3.928 0.3404 0.0137 -0.4879 8346TIP3 H181612 9.364 3.150 4.002 0.1301 -0.3532 -0.3231 8346TIP3 H281613 9.239 3.219 3.951 0.1334 -0.2740 -0.2239 8347TIP3 OH281614 3.382 10.276 2.721 0.1720 -0.3907 -0.8275 8347TIP3 H181615 3.294 10.262 2.756 -0.4714 -3.6379 -3.2923 8347TIP3 H281616 3.432 10.201 2.753 1.1598 -0.2488 -1.9893 8348TIP3 OH281617 10.812 3.485 1.602 -0.1993 0.2231 -0.0372 8348TIP3 H181618 10.868 3.407 1.605 0.6830 0.8789 0.8592 8348TIP3 H281619 10.746 3.464 1.535 0.9390 -0.6773 -0.9248 8349TIP3 OH281620 11.598 9.837 0.873 0.3705 0.1504 0.4456 8349TIP3 H181621 11.666 9.807 0.933 1.1813 -2.1622 -1.4731 8349TIP3 H281622 11.521 9.852 0.929 1.6170 -0.0326 2.2777 8350TIP3 OH281623 8.507 3.854 2.442 0.0383 -0.4573 0.5128 8350TIP3 H181624 8.567 3.889 2.508 0.3850 -1.3490 0.6855 8350TIP3 H281625 8.422 3.892 2.464 0.3527 0.0643 0.8440 8351TIP3 OH281626 5.961 1.286 9.449 0.2823 0.0636 -0.0238 8351TIP3 H181627 5.980 1.342 9.524 0.3923 -1.4632 1.1395 8351TIP3 H281628 5.880 1.321 9.413 0.6675 1.3286 0.2879 8352TIP3 OH281629 0.470 4.848 0.020 -0.4244 1.0589 -0.2369 8352TIP3 H181630 0.546 4.798 0.050 -0.4033 0.2740 -1.5075 8352TIP3 H281631 0.508 4.926 -0.021 -0.3025 0.7914 -0.6445 8353TIP3 OH281632 0.257 11.428 12.214 0.3855 0.0167 0.4752 8353TIP3 H181633 0.288 11.443 12.125 -0.1859 -1.2988 0.0254 8353TIP3 H281634 0.331 11.452 12.270 0.7912 0.7411 -0.3442 8354TIP3 OH281635 7.439 10.242 2.931 -0.0494 -0.0014 0.4346 8354TIP3 H181636 7.480 10.169 2.885 0.9389 0.8172 -0.0241 8354TIP3 H281637 7.510 10.283 2.980 0.0189 2.1791 -1.3106 8355TIP3 OH281638 3.752 7.491 11.831 0.2571 0.0947 0.8700 8355TIP3 H181639 3.659 7.492 11.850 0.2297 -1.8001 1.0499 8355TIP3 H281640 3.757 7.479 11.736 0.3894 3.3100 0.3521 8356TIP3 OH281641 1.385 0.644 2.573 -0.8280 -0.1141 0.0163 8356TIP3 H181642 1.329 0.574 2.606 -1.5906 0.3978 -0.1611 8356TIP3 H281643 1.429 0.678 2.651 0.5717 -1.6486 -0.0613 8357TIP3 OH281644 9.619 2.705 11.605 0.1232 0.0371 -0.3353 8357TIP3 H181645 9.528 2.733 11.619 -0.2939 -1.3143 -0.1424 8357TIP3 H281646 9.637 2.645 11.678 0.8404 -0.4439 -0.8924 8358TIP3 OH281647 3.633 10.356 3.944 0.9321 0.2381 0.1111 8358TIP3 H181648 3.540 10.355 3.966 0.3567 0.3099 -2.0686 8358TIP3 H281649 3.677 10.329 4.024 -0.9460 0.4344 1.2619 8359TIP3 OH281650 5.841 7.407 0.921 -0.6166 0.2555 0.5900 8359TIP3 H181651 5.773 7.442 0.980 -1.3089 -0.2961 0.1273 8359TIP3 H281652 5.856 7.318 0.952 -0.6292 0.1293 0.2351 8360TIP3 OH281653 6.264 11.834 11.422 0.2615 -0.1224 0.2038 8360TIP3 H181654 6.300 11.907 11.473 1.0596 -0.7965 0.6250 8360TIP3 H281655 6.292 11.851 11.332 -0.6853 0.7841 0.0659 8361TIP3 OH281656 7.618 3.009 8.366 0.1977 -0.2274 0.4419 8361TIP3 H181657 7.592 2.937 8.423 1.0414 -0.3641 0.6696 8361TIP3 H281658 7.690 2.974 8.314 1.5251 0.8463 1.4973 8362TIP3 OH281659 6.172 4.596 11.439 0.6960 0.6157 -0.1632 8362TIP3 H181660 6.196 4.585 11.347 -0.5495 -0.5600 -0.3838 8362TIP3 H281661 6.249 4.569 11.488 0.6258 -0.9125 -0.8568 8363TIP3 OH281662 3.319 9.695 10.752 0.2356 0.4102 -0.0162 8363TIP3 H181663 3.348 9.621 10.806 1.6531 3.6658 4.2805 8363TIP3 H281664 3.234 9.719 10.788 -0.7049 0.3283 -2.0645 8364TIP3 OH281665 5.627 10.614 3.566 -0.1608 0.0939 -0.1956 8364TIP3 H181666 5.539 10.592 3.538 -0.7711 1.3221 0.6577 8364TIP3 H281667 5.662 10.533 3.602 -1.0567 -0.3183 -0.2316 8365TIP3 OH281668 7.049 7.499 2.944 -0.4308 0.0472 -0.2363 8365TIP3 H181669 7.132 7.475 2.985 0.1391 2.0386 -0.1444 8365TIP3 H281670 7.071 7.512 2.852 -1.2592 -2.2187 -0.8073 8366TIP3 OH281671 11.167 1.811 9.294 0.2631 0.1387 0.0110 8366TIP3 H181672 11.177 1.848 9.382 0.9476 -1.4764 0.6534 8366TIP3 H281673 11.208 1.875 9.236 3.0073 -0.3379 1.2647 8367TIP3 OH281674 10.240 6.539 2.576 0.4803 0.5111 0.2521 8367TIP3 H181675 10.239 6.462 2.633 1.4009 -0.8694 -1.5107 8367TIP3 H281676 10.151 6.575 2.584 -0.6726 -1.9403 -0.4203 8368TIP3 OH281677 5.425 2.796 2.355 0.3149 0.0978 0.0451 8368TIP3 H181678 5.420 2.708 2.319 -0.7963 0.4499 -0.7291 8368TIP3 H281679 5.399 2.853 2.282 -2.2573 0.8435 1.4440 8369TIP3 OH281680 2.144 1.004 0.769 0.3504 -0.0777 -0.4286 8369TIP3 H181681 2.165 0.921 0.812 -1.1757 -0.7964 -0.9766 8369TIP3 H281682 2.217 1.020 0.709 1.1656 -0.4774 0.4489 8370TIP3 OH281683 0.190 7.787 8.128 -0.0059 0.3039 0.8406 8370TIP3 H181684 0.155 7.715 8.077 1.1653 -0.1039 0.5762 8370TIP3 H281685 0.146 7.865 8.094 1.0104 0.0972 -1.1042 8371TIP3 OH281686 2.043 7.879 3.652 0.0128 -0.3024 0.0176 8371TIP3 H181687 2.024 7.963 3.692 1.0627 -0.8578 1.8028 8371TIP3 H281688 1.984 7.817 3.696 -0.8109 -0.5303 -1.3320 8372TIP3 OH281689 9.720 9.908 3.899 0.0701 0.4532 -0.0923 8372TIP3 H181690 9.713 9.895 3.994 -0.2871 -1.9194 -0.3768 8372TIP3 H281691 9.632 9.888 3.866 0.6604 -0.5661 -1.0843 8373TIP3 OH281692 10.390 6.538 4.101 -0.2330 -0.3684 0.1694 8373TIP3 H181693 10.368 6.462 4.154 -1.4543 0.7385 1.3309 8373TIP3 H281694 10.481 6.524 4.074 -0.8660 -2.9124 -0.9245 8374TIP3 OH281695 10.751 11.320 0.102 -0.0170 0.1253 -0.2444 8374TIP3 H181696 10.659 11.341 0.113 0.1220 0.2661 0.6836 8374TIP3 H281697 10.759 11.227 0.123 -0.2016 -0.3022 -1.8969 8375TIP3 OH281698 8.571 9.897 11.718 0.1870 -0.3262 -0.4591 8375TIP3 H181699 8.483 9.869 11.694 0.4607 -1.0942 -0.5806 8375TIP3 H281700 8.629 9.829 11.682 0.7529 -0.4334 0.6253 8376TIP3 OH281701 3.513 7.896 0.931 -0.1165 0.9218 -0.3235 8376TIP3 H181702 3.467 7.813 0.949 0.2688 0.6393 -0.6216 8376TIP3 H281703 3.447 7.963 0.946 0.0676 0.6978 1.7951 8377TIP3 OH281704 11.324 2.959 8.374 0.1260 -0.6082 -0.5624 8377TIP3 H181705 11.290 3.012 8.302 -0.0186 -0.7619 -0.6073 8377TIP3 H281706 11.310 3.013 8.452 2.0046 0.3835 -0.8443 8378TIP3 OH281707 5.156 3.040 2.496 -0.3661 0.2791 -0.8368 8378TIP3 H181708 5.202 3.119 2.470 0.1352 0.2896 0.0368 8378TIP3 H281709 5.087 3.029 2.430 -1.6405 2.4836 0.0446 8379TIP3 OH281710 0.698 6.037 2.814 -0.2837 -0.4966 -0.4701 8379TIP3 H181711 0.608 6.039 2.781 -0.2202 1.2190 -0.6027 8379TIP3 H281712 0.693 5.981 2.892 -1.0445 -2.0796 -1.6060 8380TIP3 OH281713 4.221 6.564 2.066 0.2418 -0.1798 0.5210 8380TIP3 H181714 4.223 6.646 2.114 -1.0093 0.5272 -0.5580 8380TIP3 H281715 4.310 6.530 2.071 1.0705 1.7974 0.0803 8381TIP3 OH281716 11.098 0.740 0.415 -0.2843 -0.0659 -0.4898 8381TIP3 H181717 11.083 0.676 0.345 0.1937 -2.2318 1.2801 8381TIP3 H281718 11.179 0.784 0.390 0.0753 -1.0534 -1.1464 8382TIP3 OH281719 4.687 7.613 12.980 -0.5364 0.5053 -0.6436 8382TIP3 H181720 4.658 7.611 12.889 0.7880 -1.1643 -1.0827 8382TIP3 H281721 4.655 7.530 13.017 1.3896 -0.1955 -0.4417 8383TIP3 OH281722 3.927 5.248 1.238 0.2098 0.2158 0.1019 8383TIP3 H181723 3.901 5.214 1.152 1.5606 -1.3369 0.2699 8383TIP3 H281724 3.930 5.343 1.225 -0.2116 0.0577 -1.3976 8384TIP3 OH281725 6.080 2.106 3.653 0.1343 -0.1309 0.4156 8384TIP3 H181726 6.003 2.052 3.673 -1.1246 0.7651 -1.7153 8384TIP3 H281727 6.132 2.052 3.593 0.4155 -0.1199 0.6439 8385TIP3 OH281728 0.892 1.209 2.829 -0.0973 0.3269 -0.0106 8385TIP3 H181729 0.964 1.238 2.774 2.4320 -0.9347 2.3530 8385TIP3 H281730 0.839 1.153 2.773 -0.5507 2.9458 -2.3978 8386TIP3 OH281731 9.298 1.810 11.104 0.6126 -0.7439 0.1483 8386TIP3 H181732 9.232 1.803 11.036 0.6017 0.3672 0.0245 8386TIP3 H281733 9.355 1.881 11.076 0.9276 -0.6300 1.0277 8387TIP3 OH281734 6.143 5.214 11.519 -0.0992 0.3759 -0.2276 8387TIP3 H181735 6.057 5.255 11.526 -0.7019 -0.8429 -0.3839 8387TIP3 H281736 6.135 5.133 11.569 1.0758 0.4144 0.0561 8388TIP3 OH281737 10.115 11.426 2.665 1.0844 -0.4042 -0.0018 8388TIP3 H181738 10.183 11.466 2.719 0.0053 0.0335 1.0658 8388TIP3 H281739 10.040 11.418 2.723 -0.2381 0.4086 -1.5370 8389TIP3 OH281740 7.684 5.855 10.451 0.0595 0.5416 -0.4826 8389TIP3 H181741 7.704 5.891 10.365 1.7818 0.4551 -0.1464 8389TIP3 H281742 7.751 5.790 10.467 -1.9817 -1.6534 -0.3067 8390TIP3 OH281743 2.647 6.989 12.101 -0.3718 -0.4758 -0.6211 8390TIP3 H181744 2.664 6.895 12.093 -0.6421 -0.7258 1.1854 8390TIP3 H281745 2.625 7.001 12.194 0.2258 1.4717 -0.6867 8391TIP3 OH281746 4.170 9.586 2.157 -0.1869 -0.2010 -0.1568 8391TIP3 H181747 4.167 9.552 2.246 -1.1502 -1.0518 -0.4885 8391TIP3 H281748 4.088 9.633 2.146 -0.5573 -0.9788 -0.9038 8392TIP3 OH281749 11.247 2.782 1.773 0.2170 0.0010 -0.2778 8392TIP3 H181750 11.168 2.729 1.759 0.0558 0.0495 0.4013 8392TIP3 H281751 11.297 2.773 1.692 0.7755 -2.1525 0.2415 8393TIP3 OH281752 1.121 4.588 1.647 -0.5251 0.2568 0.1200 8393TIP3 H181753 1.167 4.618 1.725 0.9043 -1.8827 0.2023 8393TIP3 H281754 1.179 4.521 1.609 -1.5113 0.6776 -2.3654 8394TIP3 OH281755 4.790 8.344 11.223 -0.2842 0.0221 -0.4807 8394TIP3 H181756 4.780 8.438 11.239 -0.4279 0.1631 -1.3594 8394TIP3 H281757 4.884 8.329 11.233 -0.3444 0.1302 0.3050 8395TIP3 OH281758 6.926 2.657 1.003 -0.0158 0.0597 -0.0630 8395TIP3 H181759 7.012 2.699 1.005 -0.7223 1.6622 -0.9096 8395TIP3 H281760 6.941 2.575 0.956 0.6427 1.4897 -2.5638 8396TIP3 OH281761 0.299 5.098 0.900 -0.3323 -0.3337 0.1071 8396TIP3 H181762 0.223 5.040 0.890 -1.0964 0.7244 -0.4750 8396TIP3 H281763 0.352 5.082 0.822 -1.8499 1.5449 -1.4366 8397TIP3 OH281764 5.967 6.765 1.049 -0.0718 -0.1711 0.1543 8397TIP3 H181765 5.991 6.839 1.105 0.0749 -0.9011 1.0885 8397TIP3 H281766 5.876 6.783 1.023 -0.0448 0.3237 0.3883 8398TIP3 OH281767 9.650 10.129 1.129 0.0952 -0.0929 0.0588 8398TIP3 H181768 9.589 10.121 1.202 0.0858 -2.0856 -0.1193 8398TIP3 H281769 9.730 10.164 1.169 -0.3283 0.0922 0.7699 8399TIP3 OH281770 0.943 5.039 12.382 0.1591 -0.2897 0.4030 8399TIP3 H181771 0.942 4.995 12.297 3.8777 -0.7401 0.4187 8399TIP3 H281772 0.891 5.118 12.369 0.1932 -0.5984 -2.1359 8400TIP3 OH281773 1.809 3.992 8.856 -0.0312 -0.5929 0.1153 8400TIP3 H181774 1.745 4.059 8.833 1.4979 1.4413 1.3707 8400TIP3 H281775 1.804 3.986 8.952 1.4279 -0.5367 0.2231 8401TIP3 OH281776 8.755 10.370 9.514 0.5049 0.5762 -0.0433 8401TIP3 H181777 8.786 10.435 9.451 -0.1292 1.3038 0.3888 8401TIP3 H281778 8.686 10.322 9.467 0.4557 0.7071 -0.1034 8402TIP3 OH281779 5.103 2.625 12.630 -0.3540 0.4512 -0.0625 8402TIP3 H181780 5.139 2.667 12.552 -0.3323 0.9422 0.2067 8402TIP3 H281781 5.044 2.690 12.667 -1.1094 -0.1392 -0.1980 8403TIP3 OH281782 7.134 1.309 11.622 0.1545 0.4674 0.0224 8403TIP3 H181783 7.088 1.393 11.627 1.6488 1.4309 -1.2044 8403TIP3 H281784 7.207 1.318 11.684 1.3896 0.8639 -1.4092 8404TIP3 OH281785 7.576 0.564 4.833 -0.7995 0.2555 -0.0665 8404TIP3 H181786 7.640 0.627 4.800 -0.0310 0.2350 1.3313 8404TIP3 H281787 7.628 0.497 4.877 -1.6487 -1.0405 -0.9579 8405TIP3 OH281788 7.861 10.791 10.816 -0.4190 0.8737 0.3331 8405TIP3 H181789 7.861 10.792 10.720 -0.0442 0.0193 0.3138 8405TIP3 H281790 7.769 10.777 10.840 -0.6727 2.0754 0.1313 8406TIP3 OH281791 10.226 3.263 1.643 1.2595 0.4458 0.0418 8406TIP3 H181792 10.228 3.340 1.700 -0.2541 -0.1681 0.9792 8406TIP3 H281793 10.140 3.266 1.601 0.3726 -1.7074 1.5610 8407TIP3 OH281794 7.214 8.950 11.717 -0.2921 0.0679 -0.1575 8407TIP3 H181795 7.255 8.865 11.698 2.0386 0.4347 2.5478 8407TIP3 H281796 7.265 9.013 11.666 0.5450 0.1828 0.7785 8408TIP3 OH281797 7.318 3.971 12.922 -0.1606 0.0322 -0.2276 8408TIP3 H181798 7.287 4.057 12.951 -0.6749 -0.1593 -0.1964 8408TIP3 H281799 7.347 3.928 13.002 -1.3520 -0.4034 -0.0048 8409TIP3 OH281800 0.843 10.778 0.789 0.1836 -0.2622 -0.4323 8409TIP3 H181801 0.780 10.807 0.723 1.3224 0.5089 -1.2164 8409TIP3 H281802 0.830 10.839 0.862 -0.0548 -0.1814 -0.5391 8410TIP3 OH281803 1.251 3.709 2.407 0.4063 0.2737 0.2126 8410TIP3 H181804 1.174 3.663 2.441 1.2160 -0.8698 0.5708 8410TIP3 H281805 1.226 3.736 2.319 -0.2266 -0.5953 0.1099 8411TIP3 OH281806 7.893 5.453 11.742 0.0076 0.7993 0.4572 8411TIP3 H181807 7.975 5.503 11.736 1.3544 -1.4444 -3.5843 8411TIP3 H281808 7.920 5.361 11.736 -2.7570 -0.1301 0.6644 8412TIP3 OH281809 6.045 11.083 12.429 -0.4733 -0.6970 0.2855 8412TIP3 H181810 6.037 11.158 12.369 -0.0296 -1.0673 -0.2400 8412TIP3 H281811 6.011 11.009 12.379 0.5818 -1.1466 0.2171 8413TIP3 OH281812 6.207 3.490 11.397 -0.3689 -0.1837 -0.3821 8413TIP3 H181813 6.138 3.455 11.454 -0.7532 -0.9524 -1.3087 8413TIP3 H281814 6.169 3.489 11.309 1.0284 -1.2288 -1.0122 8414TIP3 OH281815 1.209 10.906 4.086 -0.1417 0.6178 -0.1369 8414TIP3 H181816 1.189 10.947 4.003 0.4234 0.8486 -0.1668 8414TIP3 H281817 1.140 10.935 4.146 -1.4158 -0.7399 -0.8814 8415TIP3 OH281818 8.452 7.352 9.701 -0.1471 -0.2600 0.8079 8415TIP3 H181819 8.532 7.402 9.712 -0.4851 0.3290 0.6441 8415TIP3 H281820 8.390 7.392 9.763 -0.0893 -1.2077 1.4962 8416TIP3 OH281821 4.985 3.310 3.353 0.7285 0.1919 0.5350 8416TIP3 H181822 4.902 3.328 3.308 0.7990 0.4937 0.5219 8416TIP3 H281823 5.044 3.379 3.322 0.7926 0.3709 1.0477 8417TIP3 OH281824 3.976 3.900 1.822 -0.4074 -0.5400 0.6005 8417TIP3 H181825 4.062 3.872 1.790 0.1745 1.9179 -0.2105 8417TIP3 H281826 3.943 3.958 1.753 -2.1465 -0.3862 1.5095 8418TIP3 OH281827 9.892 2.828 0.317 -0.0932 -0.0977 -0.5881 8418TIP3 H181828 9.913 2.898 0.255 2.2312 -0.6042 -0.4628 8418TIP3 H281829 9.816 2.861 0.365 -0.1442 1.5736 -1.7201 8419TIP3 OH281830 11.361 6.121 0.517 0.2919 -0.5039 1.1133 8419TIP3 H181831 11.356 6.199 0.462 1.7817 -1.7521 -0.9272 8419TIP3 H281832 11.389 6.153 0.603 2.0525 1.1146 0.0088 8420TIP3 OH281833 4.184 4.383 3.864 0.3388 0.3988 -0.2855 8420TIP3 H181834 4.186 4.465 3.912 -0.0988 0.0609 0.3165 8420TIP3 H281835 4.225 4.319 3.922 -0.9892 -0.2041 0.0260 8421TIP3 OH281836 8.894 8.767 -0.023 0.1730 -0.0236 0.2806 8421TIP3 H181837 8.904 8.776 0.072 1.8435 -2.0524 0.3706 8421TIP3 H281838 8.801 8.782 -0.039 -0.1818 0.1317 2.2753 8422TIP3 OH281839 11.243 10.334 1.367 -0.2361 0.0119 0.1391 8422TIP3 H181840 11.228 10.367 1.278 -2.1767 -0.8462 0.1091 8422TIP3 H281841 11.309 10.265 1.356 0.8588 1.1012 -0.3518 8423TIP3 OH281842 3.147 8.594 3.816 -0.4605 0.0670 0.3091 8423TIP3 H181843 3.149 8.622 3.908 0.7608 0.8397 0.0641 8423TIP3 H281844 3.187 8.507 3.816 1.9283 1.0812 0.2208 8424TIP3 OH281845 7.196 10.076 9.599 -0.1309 0.2379 -0.5666 8424TIP3 H181846 7.123 10.034 9.553 -0.4947 0.5537 -0.2906 8424TIP3 H281847 7.232 10.138 9.536 -1.3636 1.5174 -0.0893 8425TIP3 OH281848 6.827 3.859 10.192 0.1625 0.1710 -0.0470 8425TIP3 H181849 6.873 3.776 10.188 0.9333 0.5614 0.4965 8425TIP3 H281850 6.776 3.854 10.273 -0.5785 -0.1573 -0.5177 8426TIP3 OH281851 0.035 11.675 1.780 0.6064 0.8068 0.3995 8426TIP3 H181852 0.121 11.648 1.813 1.0196 0.5529 -0.8527 8426TIP3 H281853 0.020 11.761 1.819 1.4591 0.8834 0.5641 8427TIP3 OH281854 1.134 8.825 12.066 0.6967 0.5812 -0.3574 8427TIP3 H181855 1.093 8.889 12.007 0.8015 1.4754 0.5150 8427TIP3 H281856 1.063 8.796 12.123 0.8712 0.7024 -0.0781 8428TIP3 OH281857 3.004 4.371 12.449 0.4089 -1.0099 0.0370 8428TIP3 H181858 3.057 4.446 12.477 -0.1230 -0.3237 -0.7644 8428TIP3 H281859 3.065 4.314 12.402 0.0231 1.0291 -3.2535 8429TIP3 OH281860 8.223 3.264 12.819 0.3238 0.1785 -0.2859 8429TIP3 H181861 8.225 3.350 12.862 -0.5169 -0.1036 0.3518 8429TIP3 H281862 8.155 3.216 12.866 -0.7132 -0.1103 -2.0009 8430TIP3 OH281863 11.759 9.973 4.483 1.0266 0.1384 -0.6241 8430TIP3 H181864 11.789 10.009 4.567 0.6816 2.3926 -1.3955 8430TIP3 H281865 11.772 10.045 4.420 -0.0931 -0.9835 -2.2148 8431TIP3 OH281866 1.853 2.970 11.172 0.8770 0.5845 0.3885 8431TIP3 H181867 1.921 2.953 11.236 0.9545 -0.3459 0.0892 8431TIP3 H281868 1.794 2.895 11.180 -0.0033 1.2765 0.5037 8432TIP3 OH281869 6.603 9.605 10.796 -0.4371 -0.7733 0.4292 8432TIP3 H181870 6.647 9.676 10.842 -1.2793 0.3239 -0.4090 8432TIP3 H281871 6.611 9.530 10.855 -0.6733 0.3343 1.9393 8433TIP3 OH281872 5.557 4.479 9.302 -0.3998 0.1214 -0.2174 8433TIP3 H181873 5.505 4.535 9.244 1.1280 -1.6579 -3.5882 8433TIP3 H281874 5.543 4.391 9.268 2.3549 -0.7587 0.6838 8434TIP3 OH281875 8.204 2.426 12.478 -0.3597 0.7579 -0.0253 8434TIP3 H181876 8.141 2.497 12.490 -1.5310 -0.0365 -1.1410 8434TIP3 H281877 8.153 2.356 12.437 0.6457 -0.9123 1.4334 8435TIP3 OH281878 9.771 9.106 10.639 -0.6462 0.2686 0.3815 8435TIP3 H181879 9.849 9.139 10.684 -1.7017 2.2751 0.8354 8435TIP3 H281880 9.760 9.163 10.564 0.0419 -1.9364 -1.5195 8436TIP3 OH281881 0.359 10.657 10.936 0.4406 0.2244 -0.1702 8436TIP3 H181882 0.313 10.689 11.014 -1.7610 -1.6227 -0.6031 8436TIP3 H281883 0.363 10.733 10.878 -0.5857 0.8872 0.5770 8437TIP3 OH281884 1.928 4.507 0.028 -0.1408 0.0611 -0.2303 8437TIP3 H181885 1.958 4.420 0.056 1.9686 -0.1642 -2.7484 8437TIP3 H281886 1.975 4.568 0.085 1.6922 -0.4222 -1.1493 8438TIP3 OH281887 10.072 0.112 1.502 0.0111 0.0269 -0.6124 8438TIP3 H181888 10.029 0.052 1.440 -0.4528 -0.0561 -0.2189 8438TIP3 H281889 10.046 0.199 1.473 -0.5536 -0.0280 -0.2943 8439TIP3 OH281890 8.379 8.779 3.656 -0.0087 -0.1969 0.2261 8439TIP3 H181891 8.360 8.831 3.578 0.8865 2.7411 1.7856 8439TIP3 H281892 8.294 8.750 3.688 -0.4696 -0.4224 -1.1557 8440TIP3 OH281893 10.841 7.894 11.071 -0.3785 0.0693 0.5430 8440TIP3 H181894 10.837 7.980 11.114 -1.1993 -0.0429 0.7156 8440TIP3 H281895 10.931 7.887 11.039 -0.5088 1.3222 -0.1564 8441TIP3 OH281896 10.504 8.693 10.021 0.0738 -0.6882 -0.5151 8441TIP3 H181897 10.557 8.697 10.100 0.8725 -0.5410 -1.0540 8441TIP3 H281898 10.414 8.680 10.054 0.1753 0.8241 0.4802 8442TIP3 OH281899 6.571 2.528 8.669 -0.7469 -0.0329 -0.3654 8442TIP3 H181900 6.505 2.470 8.708 0.1373 -0.0801 1.1454 8442TIP3 H281901 6.621 2.561 8.744 1.4534 -0.6181 -1.4906 8443TIP3 OH281902 2.231 5.799 2.439 0.2164 0.4379 -0.2870 8443TIP3 H181903 2.301 5.818 2.376 0.7612 -0.7273 -0.0667 8443TIP3 H281904 2.176 5.877 2.439 1.5376 1.3798 -0.4433 8444TIP3 OH281905 5.876 10.526 11.230 -0.7506 0.5133 -0.0280 8444TIP3 H181906 5.802 10.485 11.184 -2.2862 2.3630 0.6565 8444TIP3 H281907 5.845 10.613 11.253 0.5864 0.3649 2.8868 8445TIP3 OH281908 10.290 10.998 8.923 -0.5746 -0.2335 -0.4671 8445TIP3 H181909 10.307 11.074 8.867 0.7127 -0.4015 -0.3441 8445TIP3 H281910 10.254 11.035 9.004 0.2257 0.2915 -0.3291 8446TIP3 OH281911 0.646 4.890 1.654 -0.0747 0.3262 -0.6080 8446TIP3 H181912 0.622 4.801 1.626 0.3456 0.5979 -1.8883 8446TIP3 H281913 0.698 4.876 1.734 -2.1964 -0.4015 0.7267 8447TIP3 OH281914 11.562 4.347 2.546 0.2944 -0.0472 0.7133 8447TIP3 H181915 11.579 4.440 2.535 0.8443 -0.2111 0.1489 8447TIP3 H281916 11.470 4.336 2.522 0.5397 0.1703 -0.3873 8448TIP3 OH281917 2.293 0.801 9.156 -0.0178 0.0318 -0.3796 8448TIP3 H181918 2.377 0.765 9.129 0.6094 -1.2711 2.8811 8448TIP3 H281919 2.300 0.895 9.141 1.9478 -0.0861 -0.3523 8449TIP3 OH281920 11.227 5.635 10.744 0.1027 0.1481 -0.5095 8449TIP3 H181921 11.222 5.727 10.716 1.4854 0.4640 0.1804 8449TIP3 H281922 11.252 5.587 10.666 0.9597 0.5996 -0.5211 8450TIP3 OH281923 6.367 0.365 3.641 0.1284 -0.0475 0.0210 8450TIP3 H181924 6.440 0.308 3.665 0.1286 0.3299 0.9512 8450TIP3 H281925 6.299 0.305 3.609 -0.0747 -0.6467 1.4860 8451TIP3 OH281926 3.431 4.018 7.936 0.2578 -0.3018 0.5787 8451TIP3 H181927 3.346 4.027 7.979 0.5154 1.7245 0.7780 8451TIP3 H281928 3.494 4.051 8.000 0.8968 0.5536 -0.4387 8452TIP3 OH281929 5.487 3.504 12.158 -0.8184 -0.0958 0.0361 8452TIP3 H181930 5.430 3.428 12.151 0.9461 -1.5397 0.6191 8452TIP3 H281931 5.574 3.468 12.176 0.0435 2.0674 0.5803 8453TIP3 OH281932 9.637 0.505 1.660 -0.2609 -0.0020 0.5381 8453TIP3 H181933 9.610 0.561 1.587 3.1124 -0.0452 -0.9399 8453TIP3 H281934 9.673 0.566 1.725 1.4590 -0.2109 -0.1554 8454TIP3 OH281935 -0.010 8.820 0.058 -0.4408 -0.2756 -0.2419 8454TIP3 H181936 0.037 8.750 0.010 -1.2101 -1.4617 0.6802 8454TIP3 H281937 0.036 8.826 0.142 0.4418 1.2902 -0.7867 8455TIP3 OH281938 3.351 11.118 9.048 -0.2500 0.0542 -0.2461 8455TIP3 H181939 3.260 11.118 9.016 0.0013 0.5467 -1.0099 8455TIP3 H281940 3.398 11.063 8.985 -0.0550 -0.3913 0.2796 8456TIP3 OH281941 6.253 0.905 9.431 -0.6168 0.9561 -0.1218 8456TIP3 H181942 6.249 0.993 9.468 -0.4349 1.4319 -1.1919 8456TIP3 H281943 6.176 0.860 9.467 0.7630 0.5966 2.6821 8457TIP3 OH281944 10.390 6.596 9.141 -0.0178 -0.7524 0.1354 8457TIP3 H181945 10.344 6.568 9.062 2.0158 -2.4675 -0.5249 8457TIP3 H281946 10.459 6.531 9.153 -0.2180 -0.5236 3.3144 8458TIP3 OH281947 9.038 11.739 12.569 0.1954 0.2255 -0.3386 8458TIP3 H181948 9.106 11.681 12.534 1.5100 0.6112 1.4084 8458TIP3 H281949 8.958 11.687 12.564 0.6698 -0.4159 -2.0571 8459TIP3 OH281950 7.630 0.073 12.926 -0.1798 -0.3386 0.3474 8459TIP3 H181951 7.687 0.149 12.917 -0.4092 -0.2134 -0.1043 8459TIP3 H281952 7.683 0.007 12.971 0.5792 -0.4807 -0.7039 8460TIP3 OH281953 5.763 3.557 3.565 0.1638 -0.2875 -0.9318 8460TIP3 H181954 5.843 3.515 3.534 2.0086 2.7835 -0.7686 8460TIP3 H281955 5.747 3.518 3.651 1.2009 -1.3158 -1.1895 8461TIP3 OH281956 8.475 7.890 11.888 0.1191 -0.5342 0.0612 8461TIP3 H181957 8.527 7.877 11.967 -1.5401 -1.8326 1.0069 8461TIP3 H281958 8.510 7.970 11.850 1.0627 0.0850 2.0573 8462TIP3 OH281959 5.217 7.316 8.838 -0.0922 0.0367 0.0198 8462TIP3 H181960 5.157 7.243 8.851 -0.1851 0.1046 -0.0237 8462TIP3 H281961 5.205 7.341 8.746 -0.2403 0.2631 0.0989 8463TIP3 OH281962 7.669 4.397 2.249 0.2107 -0.0123 0.2908 8463TIP3 H181963 7.660 4.307 2.282 -0.5160 0.7554 2.2973 8463TIP3 H281964 7.579 4.424 2.229 -0.1888 1.6836 3.7941 8464TIP3 OH281965 4.279 8.016 3.139 -0.2218 -0.3551 0.4238 8464TIP3 H181966 4.284 8.105 3.106 -1.6804 -1.2217 -2.4290 8464TIP3 H281967 4.364 7.978 3.121 0.9468 0.7702 3.0203 8465TIP3 OH281968 2.552 0.995 0.817 0.6454 0.0091 0.1411 8465TIP3 H181969 2.579 0.904 0.823 -0.4556 -0.4863 -1.6854 8465TIP3 H281970 2.619 1.036 0.763 0.0675 -0.2153 -0.7625 8466TIP3 OH281971 7.904 4.530 0.639 0.1810 0.2817 -0.0157 8466TIP3 H181972 7.859 4.612 0.620 -0.7144 -0.1336 0.2338 8466TIP3 H281973 7.997 4.551 0.632 -0.0206 1.4335 0.5121 8467TIP3 OH281974 7.409 10.139 4.093 0.6334 -0.1908 -0.7127 8467TIP3 H181975 7.374 10.164 4.179 0.5306 -1.0004 -0.5103 8467TIP3 H281976 7.460 10.060 4.111 -2.5930 -2.7583 -1.9749 8468TIP3 OH281977 6.338 4.196 9.676 0.2258 0.3045 -0.0914 8468TIP3 H181978 6.387 4.258 9.731 0.3549 0.3874 -0.2978 8468TIP3 H281979 6.247 4.204 9.706 0.2544 0.5392 -0.0658 8469TIP3 OH281980 4.958 3.514 2.224 0.1756 -0.1179 0.0316 8469TIP3 H181981 5.040 3.466 2.230 -0.7782 -1.8303 0.0131 8469TIP3 H281982 4.891 3.446 2.212 -1.4940 1.0219 2.1274 8470TIP3 OH281983 0.381 4.866 1.376 -0.9901 0.9569 -0.1112 8470TIP3 H181984 0.391 4.914 1.295 2.4890 0.9187 0.1426 8470TIP3 H281985 0.435 4.788 1.365 -2.4814 -0.3824 1.3472 8471TIP3 OH281986 2.287 5.026 2.730 0.3534 0.6018 0.1342 8471TIP3 H181987 2.332 4.946 2.705 -3.0274 -0.8758 -1.7810 8471TIP3 H281988 2.336 5.096 2.686 2.3127 -0.5356 0.3956 8472TIP3 OH281989 6.893 2.024 10.582 0.2556 -0.1613 -0.1741 8472TIP3 H181990 6.948 1.998 10.655 1.5975 0.9449 -0.7224 8472TIP3 H281991 6.834 2.090 10.618 -0.0470 -0.6439 0.2116 8473TIP3 OH281992 10.278 9.258 0.969 0.6201 0.1995 -0.3427 8473TIP3 H181993 10.324 9.342 0.963 0.6503 0.0972 -2.1254 8473TIP3 H281994 10.190 9.281 1.000 1.1946 0.6297 1.0685 8474TIP3 OH281995 9.378 0.704 5.061 -0.3294 0.1733 -0.2891 8474TIP3 H181996 9.412 0.676 5.146 -1.4260 -0.2897 0.0280 8474TIP3 H281997 9.437 0.665 4.997 -0.7337 -1.3360 0.2161 8475TIP3 OH281998 10.548 7.381 0.957 0.6845 0.2667 -0.3374 8475TIP3 H181999 10.471 7.435 0.942 0.4629 -0.3570 -1.5569 8475TIP3 H282000 10.604 7.434 1.014 -0.9115 0.4554 1.1245 8476TIP3 OH282001 10.851 5.655 12.833 0.0562 0.3206 -0.3309 8476TIP3 H182002 10.910 5.625 12.764 0.1405 1.7581 -0.9266 8476TIP3 H282003 10.860 5.590 12.903 1.8218 0.1204 -0.6972 8477TIP3 OH282004 7.688 6.207 4.203 -0.2445 0.1465 -0.4103 8477TIP3 H182005 7.645 6.283 4.242 -0.5292 -0.7736 1.1315 8477TIP3 H282006 7.618 6.155 4.165 -0.2922 -0.3470 0.3316 8478TIP3 OH282007 2.486 2.492 1.835 0.2426 -0.9286 -0.3272 8478TIP3 H182008 2.534 2.541 1.902 -0.4816 -0.2801 -0.2706 8478TIP3 H282009 2.461 2.559 1.771 -0.4848 -1.2715 -0.4084 8479TIP3 OH282010 3.208 9.558 8.796 0.3127 0.0902 -0.3230 8479TIP3 H182011 3.256 9.636 8.825 1.9696 -1.0412 0.1323 8479TIP3 H282012 3.276 9.502 8.759 -0.6609 -1.6116 0.3879 8480TIP3 OH282013 8.777 10.727 10.625 0.1028 0.1747 0.7943 8480TIP3 H182014 8.695 10.726 10.575 1.5709 0.6777 -1.8235 8480TIP3 H282015 8.810 10.637 10.618 0.4724 0.3267 0.5405 8481TIP3 OH282016 1.238 2.668 12.548 0.2586 0.5024 -0.1918 8481TIP3 H182017 1.287 2.593 12.516 1.0860 0.2597 1.5392 8481TIP3 H282018 1.295 2.743 12.529 0.0943 0.5352 -0.5723 8482TIP3 OH282019 9.297 11.843 0.387 0.9355 0.0489 -0.0618 8482TIP3 H182020 9.339 11.881 0.310 0.8609 -0.1447 -0.1995 8482TIP3 H282021 9.337 11.888 0.461 0.2129 1.0252 -0.2554 8483TIP3 OH282022 4.985 9.798 0.025 0.0526 -0.1172 -0.3844 8483TIP3 H182023 4.918 9.730 0.029 -0.7766 0.5740 -1.7612 8483TIP3 H282024 5.056 9.758 -0.025 -0.1335 -0.2146 -0.5736 8484TIP3 OH282025 6.308 6.680 12.601 -0.0781 -0.5655 0.1413 8484TIP3 H182026 6.218 6.650 12.583 0.5777 -1.9814 -1.0576 8484TIP3 H282027 6.358 6.652 12.524 1.6943 -1.2146 1.4667 8485TIP3 OH282028 11.830 10.062 9.444 -0.1690 -0.0093 -0.0599 8485TIP3 H182029 11.759 10.072 9.508 0.4750 -1.8558 1.0054 8485TIP3 H282030 11.842 9.968 9.435 -0.0958 0.1837 -2.8237 8486TIP3 OH282031 0.076 2.614 10.340 -0.1519 -0.3234 0.3631 8486TIP3 H182032 0.171 2.619 10.330 0.3850 1.5886 4.3864 8486TIP3 H282033 0.059 2.522 10.357 0.6169 -1.0150 -2.1500 8487TIP3 OH282034 1.057 7.384 11.543 0.2975 -0.1070 0.2163 8487TIP3 H182035 1.031 7.392 11.451 -1.4422 0.4922 0.7199 8487TIP3 H282036 1.018 7.301 11.571 -0.3480 0.3639 0.7465 8488TIP3 OH282037 6.789 10.225 0.446 0.0860 0.1516 0.4444 8488TIP3 H182038 6.833 10.148 0.410 0.4556 -0.3099 1.8157 8488TIP3 H282039 6.853 10.263 0.507 -0.9968 0.0952 1.6587 8489TIP3 OH282040 3.362 3.045 8.245 0.1888 0.2947 0.5060 8489TIP3 H182041 3.273 3.009 8.244 -1.1212 3.2977 -0.2916 8489TIP3 H282042 3.399 3.020 8.161 -0.3818 0.1656 0.2889 8490TIP3 OH282043 1.760 0.509 3.469 0.4470 -0.3189 0.7448 8490TIP3 H182044 1.850 0.539 3.458 0.1306 0.5037 0.3265 8490TIP3 H282045 1.707 0.584 3.443 -0.3893 -1.6665 -1.7893 8491TIP3 OH282046 10.319 6.437 0.950 0.0896 0.3763 -0.2064 8491TIP3 H182047 10.312 6.399 0.862 4.6536 1.2362 -1.2049 8491TIP3 H282048 10.361 6.369 1.003 -1.5610 0.2914 1.0582 8492TIP3 OH282049 7.650 9.069 12.916 -0.1312 0.4244 0.2729 8492TIP3 H182050 7.637 9.164 12.926 0.1101 0.3428 1.4902 8492TIP3 H282051 7.744 9.057 12.926 0.1858 0.2789 -2.1584 8493TIP3 OH282052 8.578 3.742 13.041 -0.1575 -0.0019 -0.2787 8493TIP3 H182053 8.497 3.701 13.010 -0.1087 0.8493 -1.6408 8493TIP3 H282054 8.626 3.763 12.961 1.7030 -0.9995 0.5147 8494TIP3 OH282055 7.742 2.343 3.027 -0.0114 0.1777 -0.2371 8494TIP3 H182056 7.727 2.265 2.972 1.7527 -0.3344 -0.0556 8494TIP3 H282057 7.725 2.313 3.116 -0.1177 0.2360 -0.2371 8495TIP3 OH282058 4.064 1.781 0.355 0.0057 0.4062 0.1707 8495TIP3 H182059 4.147 1.736 0.337 1.0007 2.0259 0.5123 8495TIP3 H282060 4.015 1.775 0.273 1.0608 0.6715 -0.4881 8496TIP3 OH282061 3.945 10.932 12.329 0.8733 0.1002 -0.2336 8496TIP3 H182062 3.971 10.990 12.258 -3.0861 -0.0594 -2.0832 8496TIP3 H282063 3.953 10.985 12.408 1.0675 1.8169 -1.3723 8497TIP3 OH282064 5.963 5.933 11.598 0.0480 0.0755 -0.1699 8497TIP3 H182065 5.904 5.859 11.614 -1.6207 1.4746 0.4749 8497TIP3 H282066 5.912 5.991 11.541 1.0668 1.0543 -0.1011 8498TIP3 OH282067 0.234 3.095 11.260 -0.1332 -0.0037 -0.5939 8498TIP3 H182068 0.243 3.038 11.184 1.3904 1.5685 -1.6681 8498TIP3 H282069 0.233 3.184 11.224 2.7285 0.9176 1.2575 8499TIP3 OH282070 0.968 0.618 11.454 -0.2700 0.0476 0.1405 8499TIP3 H182071 0.945 0.547 11.394 -1.0341 0.9631 -0.6825 8499TIP3 H282072 0.993 0.574 11.535 0.9465 -1.2288 -0.8834 8500TIP3 OH282073 11.492 6.706 1.770 0.0883 -0.2770 -0.7297 8500TIP3 H182074 11.560 6.772 1.785 -0.8739 0.7144 -0.5829 8500TIP3 H282075 11.502 6.644 1.842 -0.7214 1.2040 0.7199 8501TIP3 OH282076 6.709 11.639 11.479 -0.2223 0.1871 0.6199 8501TIP3 H182077 6.627 11.687 11.464 0.0322 0.5041 0.2392 8501TIP3 H282078 6.689 11.581 11.552 -0.9899 -0.1936 0.1303 8502TIP3 OH282079 1.881 8.076 4.173 0.0215 -0.5586 -0.2926 8502TIP3 H182080 1.870 8.171 4.172 -0.4688 -0.5887 0.7063 8502TIP3 H282081 1.969 8.062 4.207 -0.9047 -0.4807 2.3347 8503TIP3 OH282082 2.909 4.206 0.578 0.1846 -0.1298 -0.4875 8503TIP3 H182083 2.834 4.196 0.636 -0.9543 -0.1469 -1.9072 8503TIP3 H282084 2.879 4.174 0.493 1.9196 -0.4738 -1.0265 8504TIP3 OH282085 3.325 7.709 9.028 0.5107 0.1438 -0.3551 8504TIP3 H182086 3.330 7.771 8.955 1.2974 -0.7167 -1.0548 8504TIP3 H282087 3.272 7.637 8.995 1.5787 -0.6473 -0.4025 8505TIP3 OH282088 4.631 8.876 12.703 -0.0856 0.0151 -0.3713 8505TIP3 H182089 4.579 8.934 12.758 0.9498 0.3332 0.3037 8505TIP3 H282090 4.664 8.932 12.633 1.3866 0.4116 0.5979 8506TIP3 OH282091 10.564 8.844 1.145 0.2023 -0.7774 0.2389 8506TIP3 H182092 10.517 8.873 1.224 0.3154 -1.0104 0.3930 8506TIP3 H282093 10.518 8.765 1.117 -0.4103 -0.1907 -0.4643 8507TIP3 OH282094 3.527 7.711 8.670 0.3104 0.1178 0.0940 8507TIP3 H182095 3.610 7.727 8.715 -0.9805 -1.4939 3.3024 8507TIP3 H282096 3.498 7.625 8.701 -2.7982 0.8253 -0.4828 8508TIP3 OH282097 4.075 1.801 8.468 -0.5326 -0.1749 0.2944 8508TIP3 H182098 4.067 1.839 8.555 1.1587 -1.9948 1.3034 8508TIP3 H282099 4.153 1.841 8.431 -0.2036 -0.7382 0.3615 8509TIP3 OH282100 10.678 11.669 3.512 -0.3078 -0.4825 -0.3321 8509TIP3 H182101 10.772 11.657 3.502 0.4430 0.2943 3.9098 8509TIP3 H282102 10.654 11.734 3.447 2.5650 0.8971 -0.1396 8510TIP3 OH282103 5.664 9.878 1.624 -0.0951 -0.4376 0.3464 8510TIP3 H182104 5.688 9.908 1.712 1.8702 0.8257 -0.5696 8510TIP3 H282105 5.688 9.785 1.623 0.3689 -0.3303 0.9590 8511TIP3 OH282106 1.552 1.841 0.620 -0.5566 0.1188 -0.0804 8511TIP3 H182107 1.603 1.861 0.698 2.2099 -0.5143 -1.6012 8511TIP3 H282108 1.540 1.926 0.577 0.1405 0.1517 -0.2207 8512TIP3 OH282109 6.933 6.825 3.123 -0.1534 0.1420 -0.6817 8512TIP3 H182110 6.851 6.825 3.172 0.6078 2.2763 0.7239 8512TIP3 H282111 6.909 6.795 3.036 -2.5407 1.2375 -0.4723 8513TIP3 OH282112 10.806 4.156 2.432 -0.2009 -0.3250 -0.8369 8513TIP3 H182113 10.813 4.129 2.524 -0.6278 0.3913 -0.5861 8513TIP3 H282114 10.896 4.161 2.401 0.0390 0.9601 0.0062 8514TIP3 OH282115 6.873 10.196 2.969 0.8041 0.2005 -0.4769 8514TIP3 H182116 6.829 10.178 3.052 -0.3041 -0.3819 -1.1619 8514TIP3 H282117 6.965 10.206 2.991 0.1310 4.3586 1.5039 8515TIP3 OH282118 1.624 7.084 12.624 -0.0058 0.4765 0.0297 8515TIP3 H182119 1.638 7.143 12.699 -1.1947 -1.0212 1.5227 8515TIP3 H282120 1.558 7.129 12.571 -0.8670 0.5432 1.1195 8516TIP3 OH282121 7.491 11.237 1.817 -0.3745 0.2438 -0.0706 8516TIP3 H182122 7.555 11.308 1.817 -0.8660 0.7141 -1.1672 8516TIP3 H282123 7.529 11.171 1.759 -0.9408 0.6070 -0.8796 8517TIP3 OH282124 7.504 11.472 12.260 -0.5424 -0.1512 -0.2282 8517TIP3 H182125 7.513 11.377 12.253 1.5711 0.0213 -0.6437 8517TIP3 H282126 7.551 11.494 12.340 1.7983 0.7700 -1.7336 8518TIP3 OH282127 4.630 8.273 0.065 0.4854 0.0875 -0.6752 8518TIP3 H182128 4.550 8.240 0.106 0.8042 -0.2709 -0.3227 8518TIP3 H282129 4.686 8.298 0.139 2.3713 -3.5553 -0.6665 8519TIP3 OH282130 2.854 8.068 8.347 0.8159 -0.0538 -0.4641 8519TIP3 H182131 2.774 8.119 8.334 0.6262 -0.7079 -2.0545 8519TIP3 H282132 2.898 8.069 8.262 3.5055 1.8677 0.8100 8520TIP3 OH282133 3.967 2.140 9.189 0.1004 0.0483 0.1554 8520TIP3 H182134 4.010 2.055 9.177 0.3353 0.1747 0.1081 8520TIP3 H282135 4.023 2.203 9.143 1.0245 0.5452 1.8583 8521TIP3 OH282136 3.824 6.256 12.183 0.0264 -0.1878 0.2249 8521TIP3 H182137 3.820 6.166 12.216 -2.1544 -0.2279 -0.0136 8521TIP3 H282138 3.899 6.294 12.228 1.1407 -2.1561 0.1801 8522TIP3 OH282139 5.730 3.791 12.874 0.5087 0.0007 0.0675 8522TIP3 H182140 5.642 3.761 12.900 0.1919 1.6910 1.0687 8522TIP3 H282141 5.789 3.744 12.933 0.1861 -0.2684 0.1802 8523TIP3 OH282142 4.264 2.384 12.704 -0.6107 0.3528 0.3989 8523TIP3 H182143 4.258 2.297 12.743 -2.9757 0.7272 1.0679 8523TIP3 H282144 4.340 2.424 12.746 1.3138 -1.7589 -0.8702 8524TIP3 OH282145 10.509 4.541 12.893 -0.0546 0.5017 0.3774 8524TIP3 H182146 10.449 4.467 12.882 0.7588 -0.0828 -0.1772 8524TIP3 H282147 10.451 4.615 12.911 -0.8105 -0.5456 2.6325 8525TIP3 OH282148 5.891 0.714 11.086 0.0754 -0.3278 0.5856 8525TIP3 H182149 5.894 0.690 10.994 -0.6411 1.7080 -0.0261 8525TIP3 H282150 5.799 0.737 11.102 0.0999 -1.0859 1.9299 8526TIP3 OH282151 5.992 5.707 10.868 -0.1249 0.1760 0.1238 8526TIP3 H182152 6.009 5.801 10.862 2.4990 -0.2771 -0.7709 8526TIP3 H282153 5.901 5.698 10.840 -0.5983 2.4659 0.6788 8527TIP3 OH282154 3.123 11.463 1.022 -0.0776 -0.2028 -0.6693 8527TIP3 H182155 3.185 11.535 1.024 1.6389 -1.5846 -1.5986 8527TIP3 H282156 3.087 11.459 1.111 1.1034 0.6736 -0.1297 8528TIP3 OH282157 5.902 0.293 8.228 -0.2863 -0.3123 -0.0085 8528TIP3 H182158 5.822 0.322 8.185 -0.3438 -1.7392 -0.9373 8528TIP3 H282159 5.895 0.198 8.231 1.1314 -0.4334 0.3768 8529TIP3 OH282160 5.142 5.723 0.885 -0.6020 -0.2845 -0.4814 8529TIP3 H182161 5.142 5.811 0.847 1.3340 -0.3756 -0.8290 8529TIP3 H282162 5.222 5.721 0.938 -1.9142 -1.0191 1.5694 8530TIP3 OH282163 11.858 5.428 10.224 0.5946 0.0547 -0.3074 8530TIP3 H182164 11.826 5.377 10.149 1.9136 -1.6877 0.2272 8530TIP3 H282165 11.938 5.470 10.192 -0.4264 1.7672 -0.7086 8531TIP3 OH282166 5.478 5.252 9.513 -0.5819 -0.1623 -0.5554 8531TIP3 H182167 5.385 5.274 9.526 -0.7619 -1.0517 -0.2837 8531TIP3 H282168 5.517 5.260 9.600 -1.1885 -3.3143 0.1217 8532TIP3 OH282169 8.427 8.957 12.727 0.0011 0.3046 0.4777 8532TIP3 H182170 8.510 8.913 12.745 1.0602 1.5217 -1.1097 8532TIP3 H282171 8.425 8.965 12.631 -1.4117 1.3049 0.5588 8533TIP3 OH282172 6.029 5.299 1.691 0.5142 -0.3524 -0.2494 8533TIP3 H182173 5.985 5.317 1.774 -1.4483 -3.1506 -0.5399 8533TIP3 H282174 6.119 5.275 1.717 0.3737 0.3052 0.8987 8534TIP3 OH282175 4.662 6.203 9.266 -0.1878 -0.6812 -0.7296 8534TIP3 H182176 4.700 6.116 9.254 1.2508 -0.2724 0.5086 8534TIP3 H282177 4.731 6.263 9.238 0.7231 0.1131 2.7566 8535TIP3 OH282178 9.010 10.363 10.772 0.0591 0.4873 0.3046 8535TIP3 H182179 9.037 10.429 10.835 0.1376 0.5726 0.1818 8535TIP3 H282180 8.929 10.325 10.808 1.7989 -1.7654 2.1270 8536TIP3 OH282181 0.604 7.288 4.247 -0.1116 -0.9439 -0.5423 8536TIP3 H182182 0.533 7.279 4.311 -0.0844 2.2672 0.1253 8536TIP3 H282183 0.684 7.292 4.300 -0.1634 2.7067 -0.4702 8537TIP3 OH282184 11.559 6.534 1.377 -0.4086 -0.2630 0.0694 8537TIP3 H182185 11.577 6.571 1.291 -0.5036 0.3766 0.3248 8537TIP3 H282186 11.643 6.500 1.407 -0.6486 -1.7930 -0.8823 8538TIP3 OH282187 2.176 8.204 3.117 0.0099 -0.1860 -0.2739 8538TIP3 H182188 2.254 8.149 3.107 0.5549 0.4048 0.5564 8538TIP3 H282189 2.134 8.172 3.197 2.1849 2.6459 2.2963 8539TIP3 OH282190 0.518 0.298 10.732 -0.9273 0.3556 -0.1967 8539TIP3 H182191 0.567 0.352 10.669 0.6281 -0.9886 -0.2138 8539TIP3 H282192 0.561 0.315 10.816 -0.6332 -0.6007 -0.1483 8540TIP3 OH282193 10.158 9.198 10.854 -0.2675 0.2420 -0.1668 8540TIP3 H182194 10.099 9.243 10.915 -0.4272 -0.5564 0.2910 8540TIP3 H282195 10.198 9.128 10.907 -0.0998 -0.2071 -0.8722 8541TIP3 OH282196 0.440 8.411 9.262 0.8668 0.2966 -0.0726 8541TIP3 H182197 0.376 8.356 9.217 1.2264 0.1352 -0.4015 8541TIP3 H282198 0.400 8.498 9.266 0.2649 -0.0030 0.5124 8542TIP3 OH282199 11.356 10.887 11.364 0.3548 -0.2486 0.4426 8542TIP3 H182200 11.441 10.850 11.388 0.7495 0.9715 0.9958 8542TIP3 H282201 11.304 10.812 11.336 0.6752 -1.4654 2.8184 8543TIP3 OH282202 3.426 10.070 11.264 0.1944 -0.0787 0.4860 8543TIP3 H182203 3.379 10.003 11.313 -0.9454 0.3111 -0.0188 8543TIP3 H282204 3.421 10.041 11.173 -0.9336 0.9882 0.1647 8544TIP3 OH282205 11.440 4.810 0.076 0.1850 -0.0380 -0.1642 8544TIP3 H182206 11.483 4.828 -0.008 -1.3369 -0.4416 -1.0686 8544TIP3 H282207 11.475 4.877 0.135 0.8225 0.6410 -1.2728 8545TIP3 OH282208 5.995 2.898 1.558 0.0482 -0.1356 0.1859 8545TIP3 H182209 6.019 2.907 1.650 -0.3986 -2.3654 0.5623 8545TIP3 H282210 6.078 2.880 1.513 0.0999 -0.2437 0.3253 8546TIP3 OH282211 11.126 3.529 2.414 0.0721 -0.2827 0.0851 8546TIP3 H182212 11.052 3.587 2.395 0.2273 -0.4698 -1.1646 8546TIP3 H282213 11.122 3.516 2.508 -1.1425 0.1741 0.1172 8547TIP3 OH282214 9.889 5.921 2.103 -0.7407 0.2986 0.3527 8547TIP3 H182215 9.939 6.002 2.110 -0.3695 0.6101 -3.5104 8547TIP3 H282216 9.956 5.852 2.096 -0.9942 0.0159 0.6633 8548TIP3 OH282217 6.908 11.371 0.314 0.2530 -0.9995 0.0028 8548TIP3 H182218 6.821 11.353 0.279 -1.3621 0.8934 2.6689 8548TIP3 H282219 6.933 11.291 0.360 -1.4547 -0.6928 1.6079 8549TIP3 OH282220 6.193 6.925 2.246 -0.0430 -0.1856 0.0751 8549TIP3 H182221 6.117 6.869 2.260 0.4594 -1.7358 -2.6794 8549TIP3 H282222 6.257 6.896 2.312 -0.7951 -0.8564 0.5271 8550TIP3 OH282223 11.175 10.041 9.116 0.3737 -0.5651 0.5876 8550TIP3 H182224 11.203 10.039 9.025 -1.2471 0.8921 -0.0022 8550TIP3 H282225 11.137 9.955 9.132 0.8123 -0.8875 -0.0474 8551TIP3 OH282226 8.623 7.279 11.709 -0.7335 -0.0446 0.1417 8551TIP3 H182227 8.629 7.183 11.709 -2.6950 -0.1999 0.1599 8551TIP3 H282228 8.639 7.304 11.800 0.1635 -0.3070 0.0659 8552TIP3 OH282229 8.925 0.862 3.020 0.4185 -0.3572 0.1127 8552TIP3 H182230 8.887 0.808 2.950 -0.8191 -0.4559 0.8225 8552TIP3 H282231 8.938 0.947 2.980 -2.1511 0.1788 0.2066 8553TIP3 OH282232 2.789 11.105 4.322 -0.0795 -0.2560 0.2116 8553TIP3 H182233 2.860 11.162 4.352 -0.7728 1.3066 -0.9459 8553TIP3 H282234 2.739 11.159 4.260 -2.5158 -1.1328 1.2521 8554TIP3 OH282235 10.823 2.537 9.490 0.0042 0.2474 0.2693 8554TIP3 H182236 10.786 2.623 9.471 0.5477 1.0453 2.5083 8554TIP3 H282237 10.894 2.527 9.426 -0.6402 1.0356 -0.6026 8555TIP3 OH282238 6.283 5.253 1.201 -0.1123 -0.0466 0.0745 8555TIP3 H182239 6.214 5.278 1.262 -1.8885 -0.8174 -1.5211 8555TIP3 H282240 6.360 5.303 1.230 -1.0285 0.1366 2.4776 8556TIP3 OH282241 9.956 4.038 3.452 -0.0799 -0.6024 0.3218 8556TIP3 H182242 10.005 3.963 3.420 0.6822 1.2087 -3.1815 8556TIP3 H282243 9.904 4.067 3.378 -0.4170 2.2762 1.5405 8557TIP3 OH282244 1.822 7.596 1.165 0.0198 -0.7900 0.2555 8557TIP3 H182245 1.771 7.653 1.223 -0.4347 -0.0318 -0.8689 8557TIP3 H282246 1.896 7.650 1.138 -0.3656 -0.7554 -0.7455 8558TIP3 OH282247 0.466 4.454 1.784 -0.0238 -0.7760 0.3528 8558TIP3 H182248 0.436 4.516 1.850 -1.7513 0.6154 -1.5978 8558TIP3 H282249 0.526 4.504 1.729 -0.1446 -1.3155 -0.2896 8559TIP3 OH282250 4.077 1.173 12.138 -0.2678 0.4299 -0.3971 8559TIP3 H182251 4.101 1.165 12.231 -0.9581 0.4709 -0.2148 8559TIP3 H282252 4.054 1.265 12.128 2.1998 1.0379 -1.1928 8560TIP3 OH282253 4.507 1.639 3.474 -0.0426 -0.1435 0.1659 8560TIP3 H182254 4.412 1.629 3.484 0.1253 -2.8982 -0.2264 8560TIP3 H282255 4.538 1.661 3.562 -1.1057 2.0701 0.0547 8561TIP3 OH282256 5.925 11.732 10.215 0.2000 0.3701 -0.1301 8561TIP3 H182257 5.977 11.726 10.295 0.0055 -1.1603 -0.0988 8561TIP3 H282258 5.839 11.699 10.239 -0.2832 1.2135 -0.6382 8562TIP3 OH282259 2.605 3.442 10.025 -0.5526 -0.2373 0.3097 8562TIP3 H182260 2.583 3.404 9.940 0.6186 -0.0174 -0.0973 8562TIP3 H282261 2.521 3.448 10.071 -1.1087 -0.9133 -0.5983 8563TIP3 OH282262 6.910 2.568 1.704 -0.1826 -0.3645 -0.9032 8563TIP3 H182263 6.964 2.525 1.639 2.4747 -0.4501 1.2161 8563TIP3 H282264 6.874 2.497 1.757 1.5215 -0.1946 0.5583 8564TIP3 OH282265 2.866 5.711 12.402 -0.6003 -0.2551 0.2248 8564TIP3 H182266 2.814 5.711 12.322 1.0258 -3.0947 -0.9631 8564TIP3 H282267 2.916 5.793 12.398 -1.5745 0.3276 -0.8807 8565TIP3 OH282268 11.258 0.946 11.419 0.4498 -0.2653 0.2635 8565TIP3 H182269 11.230 0.965 11.508 -0.0488 1.7274 -0.2790 8565TIP3 H282270 11.343 0.902 11.429 0.3530 -0.1723 1.7002 8566TIP3 OH282271 7.627 6.477 8.139 -0.0979 -0.2187 0.7295 8566TIP3 H182272 7.545 6.518 8.110 -0.1326 -2.1396 -2.2547 8566TIP3 H282273 7.683 6.551 8.163 -0.9960 1.5203 -2.0515 8567TIP3 OH282274 10.113 3.508 10.052 0.2135 -0.4905 0.0592 8567TIP3 H182275 10.053 3.519 9.979 0.8426 -0.0717 -0.4108 8567TIP3 H282276 10.200 3.507 10.012 0.5287 -0.9664 0.7341 8568TIP3 OH282277 9.659 8.451 12.774 0.3811 0.0848 -0.0016 8568TIP3 H182278 9.584 8.509 12.789 -0.0177 -0.5385 0.4547 8568TIP3 H282279 9.722 8.505 12.726 0.3356 1.1444 1.0693 8569TIP3 OH282280 9.512 8.539 12.487 0.7488 0.0806 -0.5100 8569TIP3 H182281 9.577 8.601 12.455 0.5894 1.3472 1.4859 8569TIP3 H282282 9.518 8.545 12.583 -1.9123 -0.1943 -0.2739 8570TIP3 OH282283 6.436 11.629 11.587 -0.0119 -0.0528 0.5857 8570TIP3 H182284 6.352 11.626 11.540 -0.0772 -1.3022 0.7501 8570TIP3 H282285 6.413 11.610 11.678 0.2068 1.6567 1.0310 8571TIP3 OH282286 7.490 10.558 11.331 -0.4371 0.1929 -0.1080 8571TIP3 H182287 7.535 10.531 11.251 1.6077 0.3540 0.9293 8571TIP3 H282288 7.560 10.575 11.394 -1.9377 1.1676 1.3935 8572TIP3 OH282289 11.580 10.072 11.161 0.2890 -0.2988 0.2379 8572TIP3 H182290 11.526 10.028 11.095 0.2612 0.3482 -0.1757 8572TIP3 H282291 11.645 10.120 11.110 -0.1697 0.7828 0.6567 8573TIP3 OH282292 11.286 2.151 8.307 0.1226 -0.0437 0.4295 8573TIP3 H182293 11.367 2.189 8.273 -0.2525 -0.9594 -1.6416 8573TIP3 H282294 11.221 2.221 8.298 0.4943 0.4582 1.4423 8574TIP3 OH282295 10.153 2.352 9.299 -0.4425 -0.7688 0.6054 8574TIP3 H182296 10.099 2.404 9.359 -1.5855 0.2844 -1.2481 8574TIP3 H282297 10.094 2.285 9.266 0.4257 -1.9075 1.3100 8575TIP3 OH282298 4.350 4.042 1.220 0.6970 0.2028 -0.3975 8575TIP3 H182299 4.372 4.104 1.151 -1.4771 0.2154 -1.1338 8575TIP3 H282300 4.338 3.958 1.175 -1.2816 0.3227 -0.1751 8576TIP3 OH282301 2.882 11.535 3.533 0.1455 -0.3240 0.3218 8576TIP3 H182302 2.898 11.529 3.439 0.1940 0.8278 0.2360 8576TIP3 H282303 2.965 11.568 3.569 0.6189 -2.1126 0.9816 8577TIP3 OH282304 8.616 7.951 3.291 -0.1965 0.0041 0.5159 8577TIP3 H182305 8.625 7.856 3.282 0.7311 0.1251 0.0292 8577TIP3 H282306 8.613 7.984 3.201 -0.4610 0.4462 0.6802 8578TIP3 OH282307 3.600 9.069 2.717 -0.1420 0.0648 -0.3643 8578TIP3 H182308 3.695 9.063 2.720 -0.0901 0.8857 1.6691 8578TIP3 H282309 3.581 9.163 2.718 -0.9475 -0.0859 0.0747 8579TIP3 OH282310 4.950 0.612 0.732 -0.0744 -0.7656 -0.5370 8579TIP3 H182311 4.888 0.559 0.784 0.8122 -1.3908 -0.0909 8579TIP3 H282312 4.930 0.702 0.756 -0.5996 -0.9784 -0.1479 8580TIP3 OH282313 9.459 3.131 3.044 0.1893 -0.6111 -0.6348 8580TIP3 H182314 9.506 3.210 3.020 -0.6414 -0.4569 -1.8138 8580TIP3 H282315 9.458 3.077 2.965 -1.6267 -0.5850 -0.6708 8581TIP3 OH282316 4.113 9.811 3.055 0.4692 0.3906 0.3689 8581TIP3 H182317 4.088 9.865 2.980 0.4662 -1.1465 -0.7807 8581TIP3 H282318 4.029 9.784 3.093 0.4696 0.4881 0.4432 8582TIP3 OH282319 1.199 8.369 11.701 -0.0397 -0.1421 -0.2527 8582TIP3 H182320 1.282 8.388 11.658 0.0716 0.9139 0.3904 8582TIP3 H282321 1.142 8.441 11.673 0.0551 0.6093 1.3896 8583TIP3 OH282322 9.841 1.755 11.651 -0.2148 0.0513 0.1120 8583TIP3 H182323 9.839 1.747 11.556 -1.1955 -0.0365 0.1324 8583TIP3 H282324 9.877 1.672 11.682 -1.2204 -0.4888 -0.1268 8584TIP3 OH282325 5.762 0.456 1.754 -0.5484 0.5843 -0.0470 8584TIP3 H182326 5.695 0.523 1.769 -0.2551 1.3417 -1.7752 8584TIP3 H282327 5.843 0.506 1.745 -0.1897 -0.0724 -0.5294 8585TIP3 OH282328 0.580 0.578 10.501 -0.0073 0.0975 0.1832 8585TIP3 H182329 0.601 0.593 10.409 1.5013 2.4585 0.8088 8585TIP3 H282330 0.628 0.647 10.548 -1.9685 -0.0435 2.6057 8586TIP3 OH282331 4.256 3.410 8.609 0.5882 -0.4947 -0.5739 8586TIP3 H182332 4.243 3.319 8.583 0.0252 -0.7397 0.4998 8586TIP3 H282333 4.315 3.406 8.684 -0.0919 -0.0512 -0.0013 8587TIP3 OH282334 4.399 1.242 12.096 -0.0855 -0.4111 -0.5854 8587TIP3 H182335 4.389 1.335 12.117 -2.6190 -0.8830 0.7645 8587TIP3 H282336 4.329 1.224 12.034 -0.4428 -1.6695 0.1578 8588TIP3 OH282337 6.381 7.292 12.238 0.6612 0.3535 -0.0337 8588TIP3 H182338 6.384 7.220 12.300 3.0486 1.6346 1.4585 8588TIP3 H282339 6.319 7.354 12.276 0.3590 0.1388 -0.1625 8589TIP3 OH282340 0.211 5.582 0.394 -0.4435 0.3078 0.0651 8589TIP3 H182341 0.278 5.574 0.327 1.1879 0.1162 1.6440 8589TIP3 H282342 0.240 5.523 0.465 -1.5674 1.2088 1.3328 8590TIP3 OH282343 10.206 6.078 9.780 -0.3921 0.5193 -0.0891 8590TIP3 H182344 10.264 6.142 9.737 -0.1381 0.8179 0.6745 8590TIP3 H282345 10.137 6.062 9.716 1.4223 -1.2001 -1.7952 8591TIP3 OH282346 11.266 0.636 10.786 0.1973 0.3667 0.0535 8591TIP3 H182347 11.194 0.687 10.823 -0.1477 -0.0869 0.0234 8591TIP3 H282348 11.306 0.593 10.862 -1.5993 -1.9598 -0.1964 8592TIP3 OH282349 5.353 9.091 2.577 -0.3548 0.4699 -0.7549 8592TIP3 H182350 5.368 9.001 2.550 -0.2108 0.1488 0.3497 8592TIP3 H282351 5.260 9.095 2.598 -0.2746 0.4717 -0.4043 8593TIP3 OH282352 6.786 9.647 11.915 -0.0293 -0.3174 -0.1490 8593TIP3 H182353 6.699 9.641 11.954 -0.0793 1.6352 0.1417 8593TIP3 H282354 6.772 9.693 11.832 1.0091 2.8674 1.2883 8594TIP3 OH282355 9.636 3.681 12.649 0.2830 -0.0861 -0.1474 8594TIP3 H182356 9.681 3.651 12.569 -1.6867 -2.6944 -0.4113 8594TIP3 H282357 9.655 3.613 12.714 -0.5995 0.4442 0.6883 8595TIP3 OH282358 5.304 2.081 12.705 -0.0830 -0.0950 -0.2715 8595TIP3 H182359 5.351 2.030 12.639 0.0369 0.0704 -0.3120 8595TIP3 H282360 5.276 2.160 12.659 -1.1253 -0.5588 -0.4827 8596TIP3 OH282361 0.286 6.235 12.043 0.4549 -0.0578 0.1339 8596TIP3 H182362 0.308 6.267 11.955 1.1981 0.5241 0.5234 8596TIP3 H282363 0.330 6.295 12.102 -2.0858 1.1225 0.9694 8597TIP3 OH282364 1.622 5.169 0.939 -0.0119 0.4206 -0.5242 8597TIP3 H182365 1.600 5.116 1.015 -1.2746 2.0896 0.3451 8597TIP3 H282366 1.717 5.170 0.937 0.1112 1.6760 2.0706 8598TIP3 OH282367 11.110 6.182 10.728 0.0977 0.2789 -0.4142 8598TIP3 H182368 11.106 6.137 10.643 0.3238 1.9001 -1.3401 8598TIP3 H282369 11.143 6.117 10.789 0.5955 -0.7430 -1.7355 8599TIP3 OH282370 5.189 6.077 11.137 0.3137 -0.0588 0.4901 8599TIP3 H182371 5.228 6.054 11.221 -0.5408 1.0155 1.1994 8599TIP3 H282372 5.101 6.039 11.140 1.0030 -1.9401 -0.8516 8600TIP3 OH282373 5.374 0.057 11.270 -0.7056 0.3280 -0.6105 8600TIP3 H182374 5.280 0.057 11.287 -0.4657 -1.3446 1.0950 8600TIP3 H282375 5.412 0.011 11.345 1.3040 -0.6167 -2.1062 8601TIP3 OH282376 11.387 7.718 9.564 0.3030 -0.3805 0.0302 8601TIP3 H182377 11.427 7.793 9.608 0.9096 -0.6250 -0.0937 8601TIP3 H282378 11.333 7.677 9.631 -0.5840 0.5623 -0.0921 8602TIP3 OH282379 0.353 2.139 4.798 -0.5670 0.2784 -0.2965 8602TIP3 H182380 0.416 2.072 4.824 0.0155 1.3584 1.2721 8602TIP3 H282381 0.387 2.173 4.715 1.9477 1.9100 1.2347 8603TIP3 OH282382 6.106 8.074 11.725 -0.3715 -0.0075 0.2142 8603TIP3 H182383 6.051 8.070 11.647 -1.7727 0.2724 1.1598 8603TIP3 H282384 6.134 8.165 11.731 2.8540 -0.6973 -1.9842 8604TIP3 OH282385 1.133 4.657 3.236 0.3783 -0.1935 -0.2004 8604TIP3 H182386 1.150 4.626 3.325 1.6438 -2.4041 -1.1222 8604TIP3 H282387 1.220 4.668 3.197 -0.1100 2.1551 -0.7828 8605TIP3 OH282388 6.520 4.597 10.102 0.5339 -0.5211 -1.0811 8605TIP3 H182389 6.537 4.664 10.036 -2.9599 2.3014 0.5261 8605TIP3 H282390 6.599 4.595 10.155 -0.1206 5.1028 0.8200 8606TIP3 OH282391 11.056 9.249 10.858 -0.0173 -0.3323 0.1391 8606TIP3 H182392 11.061 9.327 10.914 -1.3718 -1.7555 2.3838 8606TIP3 H282393 11.132 9.256 10.800 0.4109 2.1654 0.8840 8607TIP3 OH282394 6.062 3.556 4.315 -0.2260 0.2081 0.4355 8607TIP3 H182395 6.134 3.604 4.356 -0.4713 -0.2754 1.4484 8607TIP3 H282396 6.049 3.479 4.370 -2.0286 0.6770 0.7419 8608TIP3 OH282397 1.614 9.056 4.235 0.1400 -0.1909 -0.7513 8608TIP3 H182398 1.695 9.054 4.285 -0.2923 -0.1378 -0.0391 8608TIP3 H282399 1.642 9.068 4.144 0.9124 0.1328 -0.4777 8609TIP3 OH282400 6.697 11.289 2.381 -0.4361 0.4554 0.2269 8609TIP3 H182401 6.755 11.364 2.370 0.6614 -0.5025 -0.8387 8609TIP3 H282402 6.694 11.274 2.476 1.7243 0.0748 0.2886 8610TIP3 OH282403 11.278 4.471 10.525 -0.2430 -0.5533 0.1098 8610TIP3 H182404 11.258 4.386 10.565 3.0624 -1.3420 0.3994 8610TIP3 H282405 11.332 4.516 10.591 -1.4944 1.6101 -0.2543 8611TIP3 OH282406 7.818 3.346 12.388 0.1411 0.2720 -0.4312 8611TIP3 H182407 7.871 3.419 12.355 0.7659 0.4529 0.9017 8611TIP3 H282408 7.859 3.268 12.352 -0.2440 0.5361 -1.4793 8612TIP3 OH282409 0.131 11.720 8.704 0.2075 0.6638 0.1066 8612TIP3 H182410 0.109 11.730 8.611 0.4119 -1.3234 -0.1921 8612TIP3 H282411 0.049 11.692 8.744 0.4846 0.0494 0.2471 8613TIP3 OH282412 2.207 0.678 10.843 0.4130 -0.3124 -0.5842 8613TIP3 H182413 2.249 0.653 10.926 0.1289 1.5713 0.1675 8613TIP3 H282414 2.253 0.757 10.816 -1.3284 0.6802 -0.7707 8614TIP3 OH282415 4.776 0.038 9.057 -0.0649 0.5425 0.4349 8614TIP3 H182416 4.848 -0.025 9.052 -0.1256 0.5873 -3.5110 8614TIP3 H282417 4.711 -0.005 9.113 1.6023 -0.9451 1.3517 8615TIP3 OH282418 5.780 5.454 3.489 0.2231 -0.3258 -0.3608 8615TIP3 H182419 5.716 5.518 3.458 1.3537 1.4114 0.7325 8615TIP3 H282420 5.752 5.432 3.578 2.1886 2.1083 0.9916 8616TIP3 OH282421 7.847 8.453 0.666 -0.4415 -0.1236 0.5111 8616TIP3 H182422 7.775 8.464 0.604 -0.6961 -0.6491 0.7052 8616TIP3 H282423 7.926 8.457 0.612 -0.6569 -0.4405 0.1677 8617TIP3 OH282424 10.041 11.295 10.233 -0.4328 -0.1011 -0.2908 8617TIP3 H182425 9.980 11.332 10.168 -0.9460 -1.5401 -0.6604 8617TIP3 H282426 10.121 11.281 10.184 0.6711 2.8033 0.4390 8618TIP3 OH282427 9.633 7.075 0.831 0.5636 0.0193 0.2339 8618TIP3 H182428 9.648 7.060 0.738 -0.6711 -0.5557 0.0948 8618TIP3 H282429 9.684 7.007 0.875 0.9708 0.1527 -0.0274 8619TIP3 OH282430 3.280 2.183 1.906 -0.2213 -0.0127 0.3768 8619TIP3 H182431 3.334 2.258 1.882 -0.1707 -0.1190 0.1478 8619TIP3 H282432 3.340 2.108 1.899 -0.8643 -0.4074 -1.8709 8620TIP3 OH282433 1.497 4.876 4.143 -0.3879 0.0549 1.1452 8620TIP3 H182434 1.451 4.889 4.226 -3.0129 1.3967 -0.3644 8620TIP3 H282435 1.514 4.965 4.111 -0.0319 -0.4217 -0.0700 8621TIP3 OH282436 11.111 3.676 2.824 0.1115 -0.6072 -0.1771 8621TIP3 H182437 11.202 3.645 2.830 -0.3670 -2.2296 -0.7639 8621TIP3 H282438 11.073 3.625 2.752 -0.8760 1.1057 -0.9204 8622TIP3 OH282439 5.567 9.534 12.660 -0.3879 0.5283 -0.2392 8622TIP3 H182440 5.511 9.610 12.673 -3.3775 -1.4373 -0.5038 8622TIP3 H282441 5.647 9.569 12.621 -0.6763 3.7239 1.7104 8623TIP3 OH282442 6.664 10.554 3.395 -0.5358 -0.3293 0.4814 8623TIP3 H182443 6.592 10.512 3.441 -1.4202 -1.6581 -1.9193 8623TIP3 H282444 6.662 10.645 3.425 -1.9455 -0.7963 1.9316 8624TIP3 OH282445 7.385 2.684 3.046 0.3291 -0.3621 -0.1193 8624TIP3 H182446 7.307 2.656 2.998 0.2722 -1.7337 0.7111 8624TIP3 H282447 7.454 2.690 2.980 0.2339 -2.1250 -0.4231 8625TIP3 OH282448 9.209 7.802 0.054 0.3123 0.1014 -0.5354 8625TIP3 H182449 9.273 7.738 0.023 -0.2586 0.0757 -1.7057 8625TIP3 H282450 9.261 7.862 0.109 1.0027 -0.8785 -0.0819 8626TIP3 OH282451 4.226 8.937 3.293 0.3661 0.2351 -0.2529 8626TIP3 H182452 4.175 8.946 3.373 0.9644 0.9202 0.0599 8626TIP3 H282453 4.164 8.953 3.222 -0.0931 -0.0536 0.0852 8627TIP3 OH282454 7.123 6.558 11.004 0.0192 0.6213 0.3596 8627TIP3 H182455 7.191 6.495 10.983 0.4084 1.4464 -1.0022 8627TIP3 H282456 7.051 6.506 11.039 0.1257 -0.6507 -1.2195 8628TIP3 OH282457 4.081 9.968 8.942 -0.0037 -0.3576 -0.0779 8628TIP3 H182458 4.147 9.901 8.921 1.0022 0.7453 -0.5639 8628TIP3 H282459 4.016 9.960 8.871 -0.0432 -0.9959 0.0247 8629TIP3 OH282460 2.524 1.446 1.100 -0.0408 -1.0741 -0.3334 8629TIP3 H182461 2.520 1.364 1.051 -0.2146 -0.8148 -0.7554 8629TIP3 H282462 2.440 1.450 1.146 -0.7600 -0.2829 -1.6918 8630TIP3 OH282463 4.509 8.137 9.246 -0.0086 -0.1442 0.5466 8630TIP3 H182464 4.454 8.061 9.231 0.9254 -0.8915 0.8083 8630TIP3 H282465 4.565 8.142 9.168 -1.1806 1.2931 -0.2615 8631TIP3 OH282466 5.253 7.575 2.067 -0.2290 -0.3693 0.1639 8631TIP3 H182467 5.288 7.647 2.015 0.9160 -0.4244 0.8408 8631TIP3 H282468 5.330 7.526 2.096 -0.9896 -2.4398 -1.0668 8632TIP3 OH282469 5.533 3.138 3.339 0.0029 -0.0406 -0.6434 8632TIP3 H182470 5.496 3.209 3.392 1.3688 0.0721 0.1937 8632TIP3 H282471 5.480 3.139 3.259 -1.9684 -0.0542 0.5697 8633TIP3 OH282472 4.550 10.343 12.957 0.0833 -0.2817 0.3620 8633TIP3 H182473 4.631 10.327 13.005 0.5255 0.6239 -0.0440 8633TIP3 H282474 4.525 10.258 12.922 2.8761 -0.0810 -2.6038 8634TIP3 OH282475 11.605 6.011 12.253 0.7518 0.2015 0.4360 8634TIP3 H182476 11.606 5.919 12.226 -1.4902 -0.5086 2.4880 8634TIP3 H282477 11.650 6.057 12.181 -0.9326 -2.0469 -2.2884 8635TIP3 OH282478 6.776 8.301 10.025 -0.2158 -0.4108 0.3378 8635TIP3 H182479 6.868 8.323 10.033 -0.2977 0.1773 -0.2738 8635TIP3 H282480 6.729 8.382 10.043 -0.5846 -0.5055 -0.1660 8636TIP3 OH282481 11.257 4.531 12.327 0.3727 0.0390 -0.3178 8636TIP3 H182482 11.337 4.485 12.302 -1.0312 -1.5066 -2.3420 8636TIP3 H282483 11.227 4.571 12.245 -0.2759 1.6994 0.6864 8637TIP3 OH282484 3.990 9.789 9.391 0.2359 0.3373 -0.1030 8637TIP3 H182485 3.906 9.766 9.433 0.0209 0.7464 -0.3060 8637TIP3 H282486 4.025 9.705 9.362 0.8344 -0.0902 1.7072 8638TIP3 OH282487 0.788 9.714 1.579 -0.2477 1.0137 -0.2654 8638TIP3 H182488 0.874 9.712 1.536 0.4655 -0.6690 1.0786 8638TIP3 H282489 0.796 9.649 1.649 -1.5155 3.1201 2.0198 8639TIP3 OH282490 6.036 3.993 0.557 0.1418 0.0338 -0.3566 8639TIP3 H182491 6.001 4.007 0.468 -1.9929 1.6157 0.6233 8639TIP3 H282492 6.009 4.072 0.605 0.3405 -1.2391 1.9598 8640TIP3 OH282493 10.127 7.111 2.076 0.1346 -0.1981 -0.3951 8640TIP3 H182494 10.083 7.043 2.025 0.0757 -0.2252 -0.3078 8640TIP3 H282495 10.070 7.188 2.068 1.8475 0.9335 -3.3712 8641TIP3 OH282496 11.273 8.205 4.187 -0.0117 -0.8126 0.0772 8641TIP3 H182497 11.304 8.140 4.123 1.8218 1.6960 -1.8075 8641TIP3 H282498 11.352 8.227 4.237 -0.6470 -0.1471 0.7936 8642TIP3 OH282499 5.304 8.417 0.835 -0.4345 0.2217 -0.1171 8642TIP3 H182500 5.348 8.338 0.867 -0.2030 -0.7289 -2.5565 8642TIP3 H282501 5.366 8.488 0.853 1.0677 -0.7428 -1.2775 8643TIP3 OH282502 0.462 11.270 0.521 -0.1001 -0.0259 0.2086 8643TIP3 H182503 0.430 11.316 0.598 -1.2011 -0.9076 0.2971 8643TIP3 H282504 0.479 11.181 0.552 0.7969 -0.0294 -0.2530 8644TIP3 OH282505 5.591 2.867 11.290 -0.0904 -0.0577 -0.8341 8644TIP3 H182506 5.636 2.832 11.368 -1.9263 -2.4335 -0.7366 8644TIP3 H282507 5.504 2.892 11.322 -0.3545 0.3576 -1.8462 8645TIP3 OH282508 8.112 2.087 3.065 0.1273 -0.1764 0.4554 8645TIP3 H182509 8.193 2.038 3.079 0.7293 0.5388 -0.4381 8645TIP3 H282510 8.131 2.144 2.991 -0.2927 1.9425 1.8914 8646TIP3 OH282511 5.572 11.537 8.651 -0.2263 0.2524 -0.4197 8646TIP3 H182512 5.562 11.446 8.680 -4.1531 0.9479 1.0681 8646TIP3 H282513 5.554 11.534 8.557 -0.9706 -0.4819 -0.2716 8647TIP3 OH282514 5.387 4.968 3.844 -0.1581 -0.1450 -0.1419 8647TIP3 H182515 5.312 4.920 3.882 0.3302 0.0764 1.1597 8647TIP3 H282516 5.432 4.903 3.790 -1.2494 -0.3013 -0.8890 8648TIP3 OH282517 4.437 11.426 9.807 0.2480 0.5687 -0.0774 8648TIP3 H182518 4.503 11.461 9.868 0.2497 0.5359 -0.0605 8648TIP3 H282519 4.483 11.420 9.723 0.1211 1.0432 -0.1893 8649TIP3 OH282520 7.163 9.145 0.280 -0.1883 0.0555 0.0177 8649TIP3 H182521 7.108 9.179 0.210 0.5163 0.6484 -0.2635 8649TIP3 H282522 7.112 9.074 0.319 -0.7541 -0.0109 -0.8307 8650TIP3 OH282523 9.073 2.075 4.149 -0.0055 0.0447 0.1472 8650TIP3 H182524 8.988 2.058 4.189 -0.5251 0.2830 -0.8000 8650TIP3 H282525 9.068 2.167 4.123 0.8077 0.2474 0.6842 8651TIP3 OH282526 3.806 0.448 11.456 -0.2130 0.3012 -0.2203 8651TIP3 H182527 3.864 0.375 11.479 -1.0605 0.1505 1.6693 8651TIP3 H282528 3.854 0.497 11.390 0.8182 -1.3957 -0.7858 8652TIP3 OH282529 5.046 10.177 3.240 0.6800 -0.0210 0.4263 8652TIP3 H182530 5.071 10.221 3.159 0.3705 -1.6150 -0.5839 8652TIP3 H282531 5.113 10.109 3.252 -1.3904 -2.4623 -0.7588 8653TIP3 OH282532 6.984 3.676 12.886 0.2602 -0.0588 0.5278 8653TIP3 H182533 7.023 3.746 12.833 -1.1584 0.3503 -0.0376 8653TIP3 H282534 6.928 3.723 12.948 -0.9775 -0.6803 -0.0864 8654TIP3 OH282535 9.892 7.199 11.369 0.1450 0.2052 0.7635 8654TIP3 H182536 9.882 7.159 11.283 1.2780 -2.1235 1.6334 8654TIP3 H282537 9.877 7.293 11.354 1.9400 0.1269 -2.2816 8655TIP3 OH282538 8.279 4.351 9.552 -0.1143 0.0849 0.1117 8655TIP3 H182539 8.369 4.345 9.584 -0.2544 0.9965 0.6900 8655TIP3 H282540 8.272 4.438 9.514 -0.3155 -0.5257 -1.3449 8656TIP3 OH282541 4.364 1.824 3.160 -0.3173 -0.2915 -0.1497 8656TIP3 H182542 4.456 1.816 3.188 0.1112 0.7588 -1.1929 8656TIP3 H282543 4.320 1.866 3.234 0.1941 -0.1156 0.0597 8657TIP3 OH282544 5.443 10.916 11.550 0.0986 -0.1577 0.1225 8657TIP3 H182545 5.414 10.876 11.632 1.1190 -1.3168 -0.0592 8657TIP3 H282546 5.387 10.877 11.483 -0.1721 0.1613 0.1581 8658TIP3 OH282547 11.705 10.749 1.132 0.0853 0.1875 0.4727 8658TIP3 H182548 11.776 10.686 1.148 1.2270 1.5161 0.8308 8658TIP3 H282549 11.625 10.699 1.149 0.9207 -1.2845 0.3081 8659TIP3 OH282550 1.695 7.821 11.444 -0.1368 0.0707 -0.0847 8659TIP3 H182551 1.723 7.758 11.377 -0.4838 -0.3980 0.1967 8659TIP3 H282552 1.645 7.887 11.396 -0.0437 -0.0427 -0.3422 8660TIP3 OH282553 1.531 1.609 2.906 -0.0598 -1.0722 0.0448 8660TIP3 H182554 1.497 1.698 2.897 1.0016 -0.4775 1.4412 8660TIP3 H282555 1.618 1.612 2.867 -1.1251 -2.3279 -2.6351 8661TIP3 OH282556 3.903 11.014 4.598 0.2968 0.2281 -0.1304 8661TIP3 H182557 3.846 11.065 4.656 0.1288 0.1592 -0.2326 8661TIP3 H282558 3.863 10.927 4.596 1.5637 -0.4469 1.4639 8662TIP3 OH282559 1.585 10.721 1.063 0.1059 -0.1555 -0.5413 8662TIP3 H182560 1.673 10.757 1.055 0.1998 0.0594 1.1079 8662TIP3 H282561 1.539 10.781 1.121 -0.6783 -1.0310 -0.2242 8663TIP3 OH282562 4.330 5.339 9.108 -0.3697 0.3025 -0.0450 8663TIP3 H182563 4.337 5.272 9.041 1.5482 0.7787 -0.3872 8663TIP3 H282564 4.262 5.398 9.077 -0.4194 -0.2051 -0.9112 8664TIP3 OH282565 1.061 5.160 11.880 -0.6165 0.0921 0.2390 8664TIP3 H182566 1.087 5.193 11.794 -1.7151 -0.2913 -0.2547 8664TIP3 H282567 1.001 5.226 11.914 -0.1505 0.2668 0.7453 8665TIP3 OH282568 9.110 2.086 9.114 -0.3584 -0.0544 -1.0359 8665TIP3 H182569 9.075 2.089 9.025 0.2425 -0.6974 -1.2939 8665TIP3 H282570 9.194 2.041 9.107 0.0931 0.6367 -0.2711 8666TIP3 OH282571 3.366 0.261 3.492 0.4606 0.1913 0.1945 8666TIP3 H182572 3.342 0.268 3.585 -1.8000 1.2233 -0.4086 8666TIP3 H282573 3.326 0.338 3.451 2.9787 0.7739 -1.3830 8667TIP3 OH282574 5.662 7.242 1.587 -0.1570 0.5309 0.4315 8667TIP3 H182575 5.637 7.167 1.641 -1.4614 -0.1508 -1.0589 8667TIP3 H282576 5.636 7.319 1.638 0.5800 -0.0166 1.6769 8668TIP3 OH282577 3.824 10.956 11.024 -0.0076 0.2857 -0.3170 8668TIP3 H182578 3.854 11.037 10.982 -2.7378 1.4326 -0.2653 8668TIP3 H282579 3.827 10.974 11.118 -0.8390 0.4589 -0.3115 8669TIP3 OH282580 10.305 4.705 10.085 0.2959 -0.1202 0.1079 8669TIP3 H182581 10.264 4.710 9.999 1.3006 -1.6629 -0.5213 8669TIP3 H282582 10.373 4.772 10.083 0.9277 -0.7600 -0.6859 8670TIP3 OH282583 4.818 8.257 11.724 -0.3942 0.5456 0.2124 8670TIP3 H182584 4.866 8.230 11.803 -0.4495 0.2391 0.1446 8670TIP3 H282585 4.885 8.291 11.665 -0.0606 -1.0282 -0.3736 8671TIP3 OH282586 9.813 2.073 3.600 -0.3866 0.4946 -0.0920 8671TIP3 H182587 9.767 1.989 3.610 -1.7204 0.8105 -2.7901 8671TIP3 H282588 9.903 2.048 3.578 0.0370 -0.1316 2.0403 8672TIP3 OH282589 3.766 2.221 12.878 0.0899 0.6273 0.3412 8672TIP3 H182590 3.717 2.156 12.828 3.4961 -1.9830 0.0838 8672TIP3 H282591 3.825 2.261 12.814 0.0277 1.9635 1.0809 8673TIP3 OH282592 3.509 6.125 1.243 -0.0746 0.0923 -0.1861 8673TIP3 H182593 3.446 6.077 1.190 -0.4441 0.8389 -0.4347 8673TIP3 H282594 3.463 6.204 1.271 -0.1051 -0.5463 1.7779 8674TIP3 OH282595 10.440 4.845 10.892 0.0974 0.3373 0.4367 8674TIP3 H182596 10.474 4.865 10.804 -1.2251 -1.3276 -0.5094 8674TIP3 H282597 10.511 4.796 10.934 -0.1432 -0.9633 -0.6172 8675TIP3 OH282598 0.204 8.816 0.874 0.4063 -0.1334 0.7078 8675TIP3 H182599 0.230 8.886 0.814 -0.4870 1.1577 1.7606 8675TIP3 H282600 0.127 8.776 0.832 0.6124 -0.1565 0.3474 8676TIP3 OH282601 6.701 6.150 12.755 -0.5235 -0.0064 0.7454 8676TIP3 H182602 6.728 6.081 12.695 -0.6011 0.9774 -0.4561 8676TIP3 H282603 6.734 6.122 12.840 -0.9401 -1.7389 0.3757 8677TIP3 OH282604 3.358 2.414 0.473 -0.6319 -0.2471 0.6852 8677TIP3 H182605 3.411 2.377 0.403 0.1513 -2.3493 2.3004 8677TIP3 H282606 3.268 2.388 0.451 -0.3670 -1.0839 0.5608 8678TIP3 OH282607 1.887 0.551 1.684 0.5188 0.0845 -0.0454 8678TIP3 H182608 1.879 0.497 1.762 0.1774 -0.8504 -0.7158 8678TIP3 H282609 1.838 0.631 1.705 -0.0099 -0.3750 0.5038 8679TIP3 OH282610 0.067 3.940 1.025 -0.1607 0.1369 -0.6062 8679TIP3 H182611 0.043 3.932 0.932 0.0945 1.4729 -0.8113 8679TIP3 H282612 0.033 4.026 1.051 0.8893 0.3309 0.1820 8680TIP3 OH282613 6.505 2.583 5.065 -0.1483 -1.3196 0.8466 8680TIP3 H182614 6.546 2.505 5.102 2.4264 -0.0226 0.9366 8680TIP3 H282615 6.572 2.651 5.071 -2.2427 0.9115 0.6842 8681TIP3 OH282616 4.966 3.684 0.059 -0.0596 -0.5549 -0.7823 8681TIP3 H182617 5.059 3.660 0.060 0.6910 2.0622 -0.3355 8681TIP3 H282618 4.936 3.669 0.148 1.0540 2.2009 0.1597 8682TIP3 OH282619 9.764 8.149 8.493 -0.0116 -0.1613 -0.3130 8682TIP3 H182620 9.754 8.236 8.531 0.3938 -0.9579 1.7249 8682TIP3 H282621 9.767 8.165 8.398 -1.5433 1.8758 -0.1061 8683TIP3 OH282622 11.168 11.724 12.540 0.8220 0.6389 -0.1027 8683TIP3 H182623 11.154 11.782 12.614 -0.0368 0.0105 0.2374 8683TIP3 H282624 11.126 11.768 12.466 -2.6879 -0.9058 0.7625 8684TIP3 OH282625 1.199 5.405 4.133 -0.6397 0.4345 0.5768 8684TIP3 H182626 1.186 5.380 4.041 1.4827 -1.2888 0.6455 8684TIP3 H282627 1.256 5.482 4.129 -1.2050 0.8490 0.4446 8685TIP3 OH282628 0.995 7.464 8.505 -0.4446 0.1979 -0.5124 8685TIP3 H182629 0.991 7.498 8.416 -0.3302 -0.5922 -0.8282 8685TIP3 H282630 0.907 7.431 8.523 -0.5403 0.5888 -0.2268 8686TIP3 OH282631 11.430 0.093 2.648 -0.0648 -0.5206 -0.4791 8686TIP3 H182632 11.511 0.047 2.669 -0.6779 -1.2368 0.3612 8686TIP3 H282633 11.386 0.037 2.584 -0.6267 -0.9433 0.2535 8687TIP3 OH282634 10.808 9.638 8.851 -0.2260 -0.5073 0.3184 8687TIP3 H182635 10.840 9.717 8.806 -1.0153 -0.8302 -0.8773 8687TIP3 H282636 10.883 9.580 8.855 -0.2936 -0.7701 -1.3347 8688TIP3 OH282637 10.545 1.939 11.176 0.6080 -0.1015 0.5395 8688TIP3 H182638 10.569 1.908 11.089 -2.6606 2.1664 -1.4015 8688TIP3 H282639 10.599 2.016 11.190 0.6563 -0.0750 0.2172 8689TIP3 OH282640 9.023 9.842 11.900 -0.0880 0.9904 0.3265 8689TIP3 H182641 9.012 9.786 11.977 -2.3764 0.5955 -0.2019 8689TIP3 H282642 9.054 9.925 11.936 0.3197 0.3736 1.4819 8690TIP3 OH282643 11.077 9.478 3.284 0.1252 -0.4353 -0.0381 8690TIP3 H182644 11.166 9.503 3.258 -0.8490 1.9024 -1.4673 8690TIP3 H282645 11.042 9.556 3.326 -1.3291 -1.2624 0.3463 8691TIP3 OH282646 11.193 11.122 8.686 0.0699 -0.1447 -0.0269 8691TIP3 H182647 11.173 11.216 8.691 -1.2484 -0.4283 0.4920 8691TIP3 H282648 11.133 11.089 8.619 -2.5888 -1.3290 2.7346 8692TIP3 OH282649 7.134 1.781 11.014 -0.3414 0.1317 0.1847 8692TIP3 H182650 7.207 1.743 10.964 1.1927 0.7429 1.8825 8692TIP3 H282651 7.147 1.875 11.007 0.1019 0.2236 1.9933 8693TIP3 OH282652 3.511 7.010 11.960 -0.1241 -0.1936 -0.4420 8693TIP3 H182653 3.516 7.019 12.055 0.3473 2.1443 -0.6245 8693TIP3 H282654 3.575 6.942 11.940 0.4261 -0.1039 0.8626 8694TIP3 OH282655 1.078 4.141 12.195 -0.4501 0.0816 0.0135 8694TIP3 H182656 1.059 4.225 12.237 1.5400 0.4703 0.2343 8694TIP3 H282657 1.139 4.162 12.124 -1.6562 -0.9212 -1.3917 8695TIP3 OH282658 6.282 7.475 10.949 0.1174 -0.0361 -0.3992 8695TIP3 H182659 6.300 7.441 11.037 0.9562 0.8714 -0.2021 8695TIP3 H282660 6.188 7.460 10.937 0.2823 -1.6358 -0.0131 8696TIP3 OH282661 7.365 3.794 0.122 0.2804 -0.1328 1.0974 8696TIP3 H182662 7.402 3.795 0.210 0.8993 -0.4414 0.8522 8696TIP3 H282663 7.381 3.705 0.091 -0.7281 -0.2853 0.9978 8697TIP3 OH282664 6.364 3.242 12.842 -0.0465 0.2610 -0.0754 8697TIP3 H182665 6.319 3.159 12.853 -1.1648 0.9156 0.4869 8697TIP3 H282666 6.456 3.221 12.854 -0.5213 -0.4059 3.3482 8698TIP3 OH282667 7.131 5.324 0.041 -0.2025 -0.1884 -0.2163 8698TIP3 H182668 7.222 5.342 0.017 -0.2695 -1.7061 -1.8085 8698TIP3 H282669 7.119 5.231 0.022 -1.3083 -0.7385 2.6828 8699TIP3 OH282670 8.964 6.520 1.210 0.7676 0.3941 0.1011 8699TIP3 H182671 9.046 6.485 1.245 1.3449 0.3877 -1.2061 8699TIP3 H282672 8.992 6.592 1.154 -0.1801 0.8097 0.1561 8700TIP3 OH282673 1.437 9.792 2.787 -0.0861 -0.5163 0.3848 8700TIP3 H182674 1.440 9.700 2.811 0.0723 -0.1326 1.9499 8700TIP3 H282675 1.385 9.795 2.707 0.7137 -2.0536 -0.2236 8701TIP3 OH282676 9.718 10.503 11.848 0.0791 0.2604 0.5091 8701TIP3 H182677 9.758 10.434 11.794 0.6735 -0.7253 2.1299 8701TIP3 H282678 9.624 10.497 11.829 0.3166 0.2513 -0.7330 8702TIP3 OH282679 7.765 8.664 0.481 0.1186 0.3562 -0.2502 8702TIP3 H182680 7.745 8.697 0.569 0.6996 0.1186 -0.0254 8702TIP3 H282681 7.795 8.741 0.434 1.4882 0.1634 0.2789 8703TIP3 OH282682 9.421 3.112 1.518 -0.1755 0.5845 0.3715 8703TIP3 H182683 9.386 3.170 1.586 -1.1264 0.7284 -0.2244 8703TIP3 H282684 9.450 3.035 1.566 -2.0207 0.1331 0.8394 8704TIP3 OH282685 0.621 7.828 2.379 0.5984 0.4436 0.0795 8704TIP3 H182686 0.681 7.826 2.454 0.0717 1.0714 0.5290 8704TIP3 H282687 0.610 7.920 2.359 -1.3151 0.4561 0.9339 8705TIP3 OH282688 5.623 11.154 1.461 -0.1878 1.0457 0.3938 8705TIP3 H182689 5.705 11.202 1.447 0.3833 0.0445 0.2433 8705TIP3 H282690 5.641 11.066 1.429 -1.7583 1.1476 -0.8925 8706TIP3 OH282691 7.022 6.842 3.676 0.1194 -0.5825 0.1885 8706TIP3 H182692 7.008 6.851 3.770 0.6930 -0.6247 0.2826 8706TIP3 H282693 6.961 6.903 3.635 0.3107 -0.1114 0.6110 8707TIP3 OH282694 2.363 6.542 3.348 -0.1645 0.2009 0.4528 8707TIP3 H182695 2.449 6.572 3.319 -0.7120 1.6268 0.2006 8707TIP3 H282696 2.349 6.460 3.302 0.0457 1.1658 -1.4072 8708TIP3 OH282697 0.051 1.107 12.205 0.5286 -0.6979 0.1130 8708TIP3 H182698 -0.044 1.105 12.193 0.4312 0.2253 0.6387 8708TIP3 H282699 0.086 1.114 12.116 0.1687 -2.2226 -0.1755 8709TIP3 OH282700 8.271 9.493 2.130 0.0629 0.5079 -0.3474 8709TIP3 H182701 8.337 9.424 2.122 0.5838 0.9155 0.3151 8709TIP3 H282702 8.192 9.448 2.160 0.1111 0.0625 -0.8659 8710TIP3 OH282703 4.932 5.054 3.302 0.0111 -0.5189 0.4072 8710TIP3 H182704 4.875 4.983 3.331 0.1108 -0.6852 0.1940 8710TIP3 H282705 4.979 5.081 3.381 -1.3434 0.5362 0.8947 8711TIP3 OH282706 7.696 7.861 2.213 0.1894 -0.3755 -0.4888 8711TIP3 H182707 7.748 7.797 2.164 -0.0965 -0.4050 -0.7560 8711TIP3 H282708 7.760 7.924 2.246 0.2555 0.6283 -2.3406 8712TIP3 OH282709 5.444 10.237 12.003 0.3046 0.1796 -0.0205 8712TIP3 H182710 5.494 10.278 12.074 2.8042 -0.5088 -1.2706 8712TIP3 H282711 5.356 10.225 12.039 0.9950 1.5183 2.2938 8713TIP3 OH282712 10.412 6.901 4.151 0.3642 0.1504 0.8357 8713TIP3 H182713 10.355 6.867 4.082 -0.0363 0.6164 0.9307 8713TIP3 H282714 10.498 6.908 4.109 0.8747 -2.5081 1.2613 8714TIP3 OH282715 0.968 10.979 5.369 0.0582 0.2750 0.6730 8714TIP3 H182716 0.944 10.887 5.369 -0.4040 0.3593 -1.2183 8714TIP3 H282717 1.056 10.981 5.406 1.2243 -1.2958 -1.7372 8715TIP3 OH282718 10.506 0.749 10.983 -0.3747 -0.2656 0.0785 8715TIP3 H182719 10.448 0.726 10.909 0.3829 1.0458 -0.9721 8715TIP3 H282720 10.586 0.781 10.941 -0.2198 1.2750 1.4425 8716TIP3 OH282721 7.911 5.185 0.779 -0.7071 0.0623 0.0530 8716TIP3 H182722 7.946 5.206 0.866 -1.7561 0.5347 0.3716 8716TIP3 H282723 7.974 5.224 0.718 0.1634 -0.4702 0.5837 8717TIP3 OH282724 5.105 11.147 12.262 0.3768 -0.0399 0.2465 8717TIP3 H182725 5.061 11.223 12.299 -0.9063 -0.8495 0.4447 8717TIP3 H282726 5.037 11.102 12.211 1.5993 -0.0014 -1.5209 8718TIP3 OH282727 7.939 11.401 8.426 -0.1478 0.1661 -0.1123 8718TIP3 H182728 8.022 11.431 8.391 -0.1184 -2.3382 -2.5246 8718TIP3 H282729 7.956 11.312 8.457 -1.6553 0.0512 0.5009 8719TIP3 OH282730 7.862 2.488 1.737 -0.7027 -0.2403 0.0860 8719TIP3 H182731 7.808 2.498 1.659 -0.8159 0.8207 0.2842 8719TIP3 H282732 7.922 2.563 1.734 0.2376 -0.9609 0.2842 8720TIP3 OH282733 11.410 10.120 1.437 -0.1767 -0.6956 0.1031 8720TIP3 H182734 11.505 10.108 1.436 -0.1902 -0.8845 0.4983 8720TIP3 H282735 11.380 10.057 1.503 -0.4134 0.5167 1.1851 8721TIP3 OH282736 11.632 4.612 2.576 0.2800 -0.2016 -0.2274 8721TIP3 H182737 11.676 4.634 2.658 -0.0136 -1.5195 0.3109 8721TIP3 H282738 11.695 4.636 2.508 -0.5573 3.6240 0.1278 8722TIP3 OH282739 4.873 1.696 0.892 -0.3569 -0.1493 0.0344 8722TIP3 H182740 4.854 1.789 0.905 -1.2110 -0.1231 -1.2027 8722TIP3 H282741 4.834 1.653 0.968 0.7300 0.5560 1.0209 8723TIP3 OH282742 10.517 8.602 3.669 0.7224 -0.2366 -0.1642 8723TIP3 H182743 10.606 8.597 3.634 0.9088 -1.0753 0.3963 8723TIP3 H282744 10.489 8.511 3.676 -0.7092 0.0432 -1.6168 8724TIP3 OH282745 7.868 1.460 1.361 -0.3130 -0.0100 0.5762 8724TIP3 H182746 7.821 1.502 1.434 -0.2584 2.3069 -0.6192 8724TIP3 H282747 7.961 1.472 1.383 -0.1999 -2.3725 1.7168 8725TIP3 OH282748 3.273 5.275 2.203 0.5236 -0.1750 0.0345 8725TIP3 H182749 3.250 5.198 2.152 0.7409 0.9413 -1.8390 8725TIP3 H282750 3.209 5.277 2.275 -1.5773 -0.3409 -1.7259 8726TIP3 OH282751 1.503 11.311 12.015 1.1833 0.2675 0.3526 8726TIP3 H182752 1.512 11.344 12.104 2.5193 1.6183 -0.2147 8726TIP3 H282753 1.465 11.385 11.966 1.6897 0.0256 -0.4306 8727TIP3 OH282754 9.558 10.544 10.430 0.0556 0.1256 0.2566 8727TIP3 H182755 9.485 10.587 10.385 -0.2415 0.9817 1.4881 8727TIP3 H282756 9.549 10.571 10.522 2.8492 1.6427 0.2225 8728TIP3 OH282757 10.359 1.670 3.180 -0.2676 0.0398 -0.3728 8728TIP3 H182758 10.384 1.710 3.263 -1.4627 0.0841 -0.0085 8728TIP3 H282759 10.312 1.739 3.134 1.5440 0.4479 -1.6955 8729TIP3 OH282760 8.674 6.956 0.333 -0.3301 -0.0617 -0.2239 8729TIP3 H182761 8.756 6.909 0.317 -0.4829 -0.6179 0.5624 8729TIP3 H282762 8.638 6.915 0.412 -0.5464 1.2876 0.3999 8730TIP3 OH282763 7.937 3.604 2.483 -0.3211 0.0890 -0.9009 8730TIP3 H182764 7.905 3.516 2.465 -2.9943 1.1182 -1.6544 8730TIP3 H282765 7.923 3.616 2.577 -0.4864 -0.0936 -0.9025 8731TIP3 OH282766 10.846 10.320 12.099 -0.6864 0.2130 0.0094 8731TIP3 H182767 10.773 10.259 12.088 -0.9432 0.4836 0.1863 8731TIP3 H282768 10.806 10.399 12.137 -0.3967 0.5775 -0.4397 8732TIP3 OH282769 1.304 4.056 3.067 -0.4762 0.2219 0.0987 8732TIP3 H182770 1.366 4.021 3.130 0.7538 0.0801 -1.1286 8732TIP3 H282771 1.221 4.061 3.114 -0.0242 -1.5745 1.1767 8733TIP3 OH282772 8.700 6.174 3.438 0.2497 0.6304 0.2390 8733TIP3 H182773 8.689 6.093 3.387 2.1786 0.2121 0.4396 8733TIP3 H282774 8.763 6.226 3.389 0.0355 1.4519 0.8033 8734TIP3 OH282775 6.451 6.307 9.806 -0.0641 0.1956 -0.7133 8734TIP3 H182776 6.416 6.218 9.808 -1.0475 0.5689 1.0997 8734TIP3 H282777 6.383 6.359 9.764 -0.5589 0.4760 0.4068 8735TIP3 OH282778 7.327 1.408 4.104 0.3147 -0.5589 0.2704 8735TIP3 H182779 7.330 1.416 4.200 0.0857 0.0508 0.2309 8735TIP3 H282780 7.340 1.497 4.072 -0.0828 -0.6869 -0.2591 8736TIP3 OH282781 4.601 10.147 4.298 -0.2696 -0.0836 0.2277 8736TIP3 H182782 4.554 10.079 4.347 0.1114 -1.2328 -0.9330 8736TIP3 H282783 4.605 10.221 4.358 -0.3061 -1.2414 1.7249 8737TIP3 OH282784 0.734 6.527 9.996 -0.0339 0.0693 -0.0757 8737TIP3 H182785 0.738 6.620 9.973 0.2184 -0.8923 -4.8643 8737TIP3 H282786 0.825 6.502 10.010 -0.0982 0.4340 1.1713 8738TIP3 OH282787 3.602 7.880 9.568 -0.0661 -0.0220 0.5440 8738TIP3 H182788 3.621 7.935 9.492 0.7895 -0.7713 0.1935 8738TIP3 H282789 3.629 7.934 9.643 2.2321 -0.4790 0.1302 8739TIP3 OH282790 4.214 9.770 1.636 -0.0706 -0.1101 -0.3347 8739TIP3 H182791 4.303 9.762 1.670 -0.5504 1.1779 1.3855 8739TIP3 H282792 4.224 9.816 1.553 0.9030 -0.4763 -0.4289 8740TIP3 OH282793 7.363 8.959 0.297 -0.5964 -0.3036 -0.3697 8740TIP3 H182794 7.288 9.018 0.295 -0.8512 -0.5881 -2.6930 8740TIP3 H282795 7.435 9.009 0.259 0.2320 -0.2859 1.1327 8741TIP3 OH282796 8.745 2.847 2.931 1.1119 -0.5266 -0.2527 8741TIP3 H182797 8.656 2.819 2.911 1.1055 -0.4471 -0.3370 8741TIP3 H282798 8.765 2.805 3.015 0.0350 1.5397 1.1095 8742TIP3 OH282799 0.942 0.682 4.515 0.0536 -0.1240 -0.3880 8742TIP3 H182800 0.938 0.723 4.429 0.8025 1.0700 0.1125 8742TIP3 H282801 0.879 0.610 4.511 -3.8661 2.9542 -0.3357 8743TIP3 OH282802 9.112 10.544 3.273 -0.0411 -0.5373 -0.0784 8743TIP3 H182803 9.196 10.589 3.269 1.2289 -2.8513 -1.0512 8743TIP3 H282804 9.086 10.533 3.181 -0.9809 -0.6372 0.1818 8744TIP3 OH282805 4.947 7.258 2.637 -0.0399 -0.1837 0.2418 8744TIP3 H182806 5.041 7.253 2.651 -0.3047 -1.0985 1.9925 8744TIP3 H282807 4.913 7.174 2.668 -1.5193 0.4703 0.5023 8745TIP3 OH282808 6.783 7.144 9.966 -1.0373 -0.1806 -0.0838 8745TIP3 H182809 6.723 7.111 9.900 -0.9563 0.0729 -0.2858 8745TIP3 H282810 6.819 7.065 10.007 -1.5705 -0.3303 0.1027 8746TIP3 OH282811 9.280 8.420 11.525 -0.0163 0.4678 0.6904 8746TIP3 H182812 9.189 8.394 11.506 0.3941 -1.3167 1.0152 8746TIP3 H282813 9.271 8.495 11.584 -1.2669 1.4297 -0.6340 8747TIP3 OH282814 11.846 11.453 2.092 0.0248 0.0163 -0.1612 8747TIP3 H182815 11.799 11.410 2.164 -3.5385 1.8809 -1.1051 8747TIP3 H282816 11.914 11.505 2.134 -0.6546 -0.5051 1.6544 8748TIP3 OH282817 0.580 5.518 9.157 -0.9167 -0.0058 0.0625 8748TIP3 H182818 0.579 5.444 9.218 1.8979 1.1154 1.6418 8748TIP3 H282819 0.540 5.589 9.207 1.3580 0.9045 0.6953 8749TIP3 OH282820 5.980 2.008 0.737 0.3512 -0.9496 0.2490 8749TIP3 H182821 5.949 1.973 0.654 -0.1505 1.4671 -0.6628 8749TIP3 H282822 6.074 1.991 0.737 -0.0828 -3.7473 0.6807 8750TIP3 OH282823 7.970 10.774 9.138 -0.5581 -0.5645 0.1417 8750TIP3 H182824 7.957 10.777 9.233 -0.1409 -1.3061 0.2292 8750TIP3 H282825 7.970 10.681 9.117 -1.1532 -0.3834 -0.6667 8751TIP3 OH282826 9.883 4.246 10.725 0.0215 -0.1723 0.1173 8751TIP3 H182827 9.975 4.221 10.716 0.1780 0.0430 1.0017 8751TIP3 H282828 9.885 4.342 10.730 -0.1806 -0.1967 0.7781 8752TIP3 OH282829 11.590 6.182 8.534 -0.4008 -0.6356 0.1896 8752TIP3 H182830 11.531 6.217 8.600 -1.4507 -0.2106 -0.9363 8752TIP3 H282831 11.604 6.091 8.560 2.1803 0.4120 3.0275 8753TIP3 OH282832 2.713 5.921 11.064 -0.1201 0.5675 0.3567 8753TIP3 H182833 2.726 5.991 11.000 -2.0105 1.6153 1.0336 8753TIP3 H282834 2.771 5.945 11.137 0.6584 0.3729 -0.1874 8754TIP3 OH282835 5.133 11.064 9.300 0.4338 0.0818 -0.1906 8754TIP3 H182836 5.217 11.082 9.256 -0.5856 2.0503 -1.4935 8754TIP3 H282837 5.143 10.976 9.334 2.2215 -0.6403 -2.2975 8755TIP3 OH282838 0.086 10.100 1.156 1.0481 0.3729 -0.1755 8755TIP3 H182839 0.086 10.038 1.229 0.8587 0.7545 0.1550 8755TIP3 H282840 0.029 10.059 1.090 0.0466 0.6803 0.4727 8756TIP3 OH282841 11.861 0.786 9.864 0.2166 -0.4700 -0.5492 8756TIP3 H182842 11.786 0.749 9.818 -0.9214 0.5399 0.4129 8756TIP3 H282843 11.858 0.745 9.951 2.1027 -2.0648 -1.1615 8757TIP3 OH282844 6.196 0.653 0.761 0.0646 -0.3914 -0.1226 8757TIP3 H182845 6.261 0.694 0.703 1.2616 -2.0781 -0.0418 8757TIP3 H282846 6.247 0.620 0.835 -1.3802 1.3523 1.7876 8758TIP3 OH282847 3.258 3.718 9.984 -0.1024 -0.2996 0.1593 8758TIP3 H182848 3.248 3.765 10.067 -0.7491 1.5588 -0.9352 8758TIP3 H282849 3.256 3.625 10.009 0.9869 0.2057 2.3512 8759TIP3 OH282850 1.243 10.404 2.002 0.0298 -0.1032 0.1563 8759TIP3 H182851 1.227 10.310 2.010 1.3774 -0.4467 -0.8133 8759TIP3 H282852 1.334 10.415 2.030 0.1678 0.7753 -0.6128 8760TIP3 OH282853 9.340 1.581 1.215 0.1040 0.5772 0.1248 8760TIP3 H182854 9.287 1.600 1.138 0.0909 -0.7058 -0.2085 8760TIP3 H282855 9.310 1.642 1.282 -2.2310 -0.4816 0.1273 8761TIP3 OH282856 1.290 6.486 0.003 0.0543 0.8566 0.3923 8761TIP3 H182857 1.269 6.395 0.025 0.5041 0.3625 -1.0945 8761TIP3 H282858 1.340 6.518 0.078 -0.5261 0.0407 1.1456 8762TIP3 OH282859 0.204 7.763 3.485 0.1954 0.4753 -0.4091 8762TIP3 H182860 0.131 7.705 3.507 1.4974 -1.3878 -0.7007 8762TIP3 H282861 0.259 7.763 3.564 0.8167 0.3128 -0.8294 8763TIP3 OH282862 2.122 4.221 12.028 -0.5169 -0.2525 -0.2002 8763TIP3 H182863 2.215 4.201 12.038 -0.4849 -0.6415 -1.1992 8763TIP3 H282864 2.110 4.302 12.078 0.2408 -0.4844 0.3835 8764TIP3 OH282865 6.551 7.286 12.025 -0.0494 -0.3251 -0.1977 8764TIP3 H182866 6.489 7.301 12.096 -0.0666 0.1985 -0.3134 8764TIP3 H282867 6.509 7.220 11.970 -0.2302 -0.4162 0.0478 8765TIP3 OH282868 11.146 11.495 0.939 -0.1599 0.0589 0.1253 8765TIP3 H182869 11.075 11.451 0.987 0.4496 -1.2608 -0.1402 8765TIP3 H282870 11.101 11.547 0.873 -0.8825 -1.9946 -1.0851 8766TIP3 OH282871 3.527 10.033 3.145 -0.0412 0.0567 -0.3490 8766TIP3 H182872 3.479 10.116 3.145 1.8233 1.2714 1.9465 8766TIP3 H282873 3.615 10.057 3.115 0.7394 -0.8962 1.0710 8767TIP3 OH282874 9.379 0.685 9.105 0.0461 0.1948 -0.4477 8767TIP3 H182875 9.325 0.657 9.179 1.2640 0.4970 0.5850 8767TIP3 H282876 9.397 0.778 9.121 0.4701 0.2241 -1.0328 8768TIP3 OH282877 4.244 5.430 3.019 0.4914 -0.1332 -0.0255 8768TIP3 H182878 4.227 5.488 3.093 0.0236 2.8282 -2.2856 8768TIP3 H282879 4.186 5.355 3.033 0.6171 0.1731 2.6626 8769TIP3 OH282880 11.662 9.772 9.347 -0.5199 -0.2215 -0.3692 8769TIP3 H182881 11.757 9.758 9.346 -0.3651 0.7055 -0.3126 8769TIP3 H282882 11.624 9.685 9.336 0.3363 -0.3300 -3.3641 8770TIP3 OH282883 3.069 2.810 10.261 0.2596 -0.8381 -0.5644 8770TIP3 H182884 3.012 2.740 10.228 0.2075 -1.2691 0.4228 8770TIP3 H282885 3.102 2.853 10.182 0.5444 -2.1778 -1.1898 8771TIP3 OH282886 4.511 10.435 0.282 -0.1812 0.2625 -0.1542 8771TIP3 H182887 4.547 10.470 0.364 1.0452 -0.6788 -0.2617 8771TIP3 H282888 4.473 10.511 0.238 -1.3774 0.7083 1.5256 8772TIP3 OH282889 2.318 9.045 4.137 0.2344 0.2543 -0.5985 8772TIP3 H182890 2.322 9.140 4.128 0.2721 0.8822 3.8950 8772TIP3 H282891 2.225 9.026 4.148 0.3926 0.1023 0.6077 8773TIP3 OH282892 4.518 11.812 9.460 -0.3975 -0.1639 0.3378 8773TIP3 H182893 4.465 11.733 9.468 0.4876 -0.7277 0.8667 8773TIP3 H282894 4.533 11.841 9.550 -0.5583 0.5151 0.1574 8774TIP3 OH282895 11.177 7.134 12.667 -0.2649 -0.1933 0.8657 8774TIP3 H182896 11.239 7.063 12.682 -0.4178 -0.2275 1.3622 8774TIP3 H282897 11.186 7.154 12.574 -0.2228 -0.8626 0.7179 8775TIP3 OH282898 5.229 8.985 9.615 -0.2912 -0.2121 0.1469 8775TIP3 H182899 5.286 9.061 9.626 0.7437 -1.0299 0.6351 8775TIP3 H282900 5.156 9.001 9.674 0.6822 -0.2894 1.4297 8776TIP3 OH282901 2.960 9.143 3.543 0.1508 -0.1026 0.3796 8776TIP3 H182902 2.930 9.130 3.453 0.5298 -1.8209 0.4730 8776TIP3 H282903 3.031 9.207 3.535 -2.1360 2.5905 -0.0588 8777TIP3 OH282904 10.231 11.452 12.256 0.2297 0.0188 -0.0149 8777TIP3 H182905 10.312 11.422 12.297 1.6001 3.3312 0.0227 8777TIP3 H282906 10.240 11.427 12.164 1.4983 0.6127 -0.0768 8778TIP3 OH282907 8.052 1.320 3.258 -0.0906 -0.1260 -0.6155 8778TIP3 H182908 7.999 1.387 3.214 -0.5902 1.8658 2.6082 8778TIP3 H282909 8.142 1.349 3.246 -0.2096 0.2750 -0.5814 8779TIP3 OH282910 8.886 7.410 1.643 0.6803 -0.5211 0.0869 8779TIP3 H182911 8.921 7.412 1.554 0.1163 -0.1366 -0.1281 8779TIP3 H282912 8.791 7.413 1.631 0.6207 0.9919 0.7393 8780TIP3 OH282913 4.746 10.897 3.411 0.0226 0.2449 0.3501 8780TIP3 H182914 4.697 10.974 3.384 0.2848 0.1909 -0.2789 8780TIP3 H282915 4.836 10.915 3.383 -0.3253 -1.3149 -2.0211 8781TIP3 OH282916 6.146 2.286 8.939 -0.0734 -0.2587 0.1101 8781TIP3 H182917 6.058 2.319 8.920 -0.4837 -1.6591 -0.5795 8781TIP3 H282918 6.157 2.213 8.879 0.5066 -1.8156 2.0123 8782TIP3 OH282919 4.593 1.674 3.224 -0.1687 0.9441 -0.2910 8782TIP3 H182920 4.530 1.651 3.155 -0.7781 3.5228 -0.6775 8782TIP3 H282921 4.558 1.633 3.303 -0.9539 0.2277 -0.9884 8783TIP3 OH282922 3.121 8.787 1.264 0.3680 0.0611 -0.4241 8783TIP3 H182923 3.052 8.850 1.288 0.7380 0.2073 0.2606 8783TIP3 H282924 3.181 8.787 1.338 1.1751 0.0133 -1.0602 8784TIP3 OH282925 1.743 6.447 2.615 0.2203 0.1510 -0.0295 8784TIP3 H182926 1.726 6.354 2.630 1.7127 -0.1721 -0.1750 8784TIP3 H282927 1.657 6.488 2.621 -0.2977 -1.0330 1.4723 8785TIP3 OH282928 0.911 5.223 0.456 -0.0495 1.0566 0.2767 8785TIP3 H182929 0.943 5.240 0.368 -2.2660 1.4452 -0.5065 8785TIP3 H282930 0.864 5.302 0.481 -1.4295 0.0996 0.8531 8786TIP3 OH282931 3.273 8.838 0.395 0.0202 -0.1859 -0.6646 8786TIP3 H182932 3.236 8.841 0.306 0.9154 -1.4001 -1.0978 8786TIP3 H282933 3.206 8.795 0.447 -0.2134 -0.1078 -0.8965 8787TIP3 OH282934 2.450 7.587 4.531 -0.1400 0.5120 -0.3384 8787TIP3 H182935 2.361 7.619 4.544 -0.3444 -0.8394 2.1495 8787TIP3 H282936 2.503 7.636 4.595 -0.2032 -2.7157 2.4345 8788TIP3 OH282937 8.480 0.843 11.352 0.0818 -0.1236 0.3908 8788TIP3 H182938 8.543 0.794 11.405 -2.6443 -0.5345 3.5349 8788TIP3 H282939 8.420 0.776 11.319 -0.6336 0.5752 0.2560 8789TIP3 OH282940 7.321 4.127 2.615 0.1884 0.8213 0.1920 8789TIP3 H182941 7.317 4.163 2.704 -0.2414 1.0504 0.0834 8789TIP3 H282942 7.233 4.096 2.598 0.3992 0.3000 0.0372 8790TIP3 OH282943 2.628 2.839 3.112 -0.0474 -0.1005 -0.3291 8790TIP3 H182944 2.693 2.777 3.079 0.5649 -0.2337 1.0564 8790TIP3 H282945 2.631 2.912 3.050 0.4572 -0.6934 -1.0239 8791TIP3 OH282946 7.877 9.400 4.056 -0.4882 -0.3033 -0.3046 8791TIP3 H182947 7.891 9.468 4.121 -1.5776 0.7210 -1.1017 8791TIP3 H282948 7.783 9.380 4.062 -0.1642 -1.8600 0.0248 8792TIP3 OH282949 0.977 5.769 2.843 0.1576 -0.3579 -0.2227 8792TIP3 H182950 0.941 5.709 2.777 0.9581 -0.2184 -0.8061 8792TIP3 H282951 1.068 5.782 2.816 0.2452 0.4189 0.4064 8793TIP3 OH282952 3.945 10.510 1.779 0.3747 0.1520 -0.1923 8793TIP3 H182953 3.921 10.470 1.696 -0.3094 2.7605 -1.3815 8793TIP3 H282954 3.862 10.535 1.819 0.6137 4.3252 -1.7454 8794TIP3 OH282955 10.063 9.616 10.257 0.1187 -0.1690 0.0155 8794TIP3 H182956 10.120 9.638 10.183 0.5888 1.5787 0.8708 8794TIP3 H282957 9.989 9.569 10.216 0.3986 0.6861 -1.5535 8795TIP3 OH282958 3.241 8.513 9.032 0.1622 -0.6443 -0.3885 8795TIP3 H182959 3.313 8.480 9.087 1.6812 1.9344 -0.6699 8795TIP3 H282960 3.283 8.535 8.948 -1.1349 0.0632 -0.8833 8796TIP3 OH282961 3.560 7.188 2.799 0.2570 -0.6820 0.2885 8796TIP3 H182962 3.587 7.145 2.718 -0.2111 -0.7178 0.1457 8796TIP3 H282963 3.468 7.163 2.810 -0.0842 0.4141 0.1048 8797TIP3 OH282964 5.832 6.382 2.645 -0.2541 0.3963 0.3652 8797TIP3 H182965 5.816 6.306 2.700 1.4913 -0.0567 0.2965 8797TIP3 H282966 5.910 6.424 2.683 -0.2515 1.2475 -0.5325 8798TIP3 OH282967 3.037 2.278 2.367 -0.1754 -0.0861 0.1150 8798TIP3 H182968 3.057 2.348 2.428 -0.8221 -0.2661 0.5364 8798TIP3 H282969 3.023 2.201 2.422 -0.6522 -0.2721 -0.2586 8799TIP3 OH282970 9.705 5.191 4.665 -0.7120 -0.0462 -0.4152 8799TIP3 H182971 9.755 5.230 4.737 -0.0156 0.1653 -0.9965 8799TIP3 H282972 9.757 5.211 4.587 -1.4934 -0.2011 -0.9860 8800TIP3 OH282973 11.096 7.099 1.906 0.1544 0.2556 0.3855 8800TIP3 H182974 11.021 7.062 1.954 0.6053 -0.4108 0.5944 8800TIP3 H282975 11.157 7.026 1.899 0.2470 0.4371 -0.9122 8801TIP3 OH282976 2.485 9.264 2.100 0.4195 -0.2203 0.7794 8801TIP3 H182977 2.540 9.294 2.172 -1.5647 2.7819 1.2436 8801TIP3 H282978 2.540 9.273 2.022 0.9008 1.9741 1.3052 8802TIP3 OH282979 7.725 9.879 10.253 -0.4341 -0.0678 0.0096 8802TIP3 H182980 7.718 9.963 10.208 -0.5609 0.2805 0.6532 8802TIP3 H282981 7.635 9.858 10.279 -0.4120 -0.4363 -0.2089 8803TIP3 OH282982 4.107 3.370 2.310 0.5211 -0.0325 -0.4669 8803TIP3 H182983 4.154 3.395 2.389 -0.3817 -0.5711 0.2576 8803TIP3 H282984 4.163 3.305 2.268 0.9835 0.2207 -0.2495 8804TIP3 OH282985 7.003 5.378 0.919 0.0479 -0.1066 0.1513 8804TIP3 H182986 6.908 5.378 0.930 0.0758 0.8104 0.4421 8804TIP3 H282987 7.024 5.466 0.888 1.0673 0.5730 2.5869 8805TIP3 OH282988 2.471 6.383 9.018 -0.3835 0.9341 -0.2114 8805TIP3 H182989 2.409 6.331 8.968 1.1539 -1.4725 0.2141 8805TIP3 H282990 2.425 6.405 9.099 -1.0881 0.2124 -0.4081 8806TIP3 OH282991 2.469 5.670 1.460 -0.6020 -0.1428 0.1160 8806TIP3 H182992 2.496 5.749 1.506 -0.2827 0.2649 -0.7377 8806TIP3 H282993 2.379 5.656 1.488 -1.3740 1.6785 -1.1755 8807TIP3 OH282994 0.493 8.523 2.450 -0.0138 0.4431 -0.5777 8807TIP3 H182995 0.451 8.498 2.532 -0.1302 -0.3563 -0.8700 8807TIP3 H282996 0.424 8.515 2.384 -0.4298 2.8584 -0.5187 8808TIP3 OH282997 1.425 3.788 2.851 0.6247 0.2906 -0.5429 8808TIP3 H182998 1.411 3.758 2.940 0.5274 0.0564 -0.6363 8808TIP3 H282999 1.509 3.749 2.826 0.6482 0.3492 -0.5560 8809TIP3 OH283000 1.949 6.050 2.679 -0.8510 0.2195 0.0084 8809TIP3 H183001 1.936 6.033 2.773 0.2225 -0.5083 0.0491 8809TIP3 H283002 1.871 6.099 2.652 -1.0949 0.5932 1.3170 8810TIP3 OH283003 11.440 0.253 8.351 0.7472 0.5043 -0.8494 8810TIP3 H183004 11.390 0.210 8.282 0.0841 0.8748 -0.6152 8810TIP3 H283005 11.480 0.329 8.309 1.9139 -0.3044 -1.2625 8811TIP3 OH283006 8.318 11.531 9.149 -0.1617 -0.3531 0.5645 8811TIP3 H183007 8.268 11.463 9.194 1.5924 -2.0030 0.1709 8811TIP3 H283008 8.384 11.483 9.098 -0.5838 1.5131 -1.9692 8812TIP3 OH283009 10.975 4.838 10.112 -0.3540 -0.2609 0.1832 8812TIP3 H183010 10.977 4.906 10.045 0.8561 0.2844 0.7265 8812TIP3 H283011 11.044 4.777 10.086 -0.9722 -0.9088 0.0669 8813TIP3 OH283012 4.643 4.479 12.404 0.0101 -0.0788 -0.0207 8813TIP3 H183013 4.665 4.470 12.311 -1.1157 -0.4016 -0.2681 8813TIP3 H283014 4.714 4.434 12.449 0.4746 -0.0803 -0.7311 8814TIP3 OH283015 6.126 2.668 11.964 0.3791 0.0461 -0.4672 8814TIP3 H183016 6.184 2.744 11.963 0.4859 -0.0292 -0.1531 8814TIP3 H283017 6.038 2.705 11.965 0.4166 0.1602 -1.0408 8815TIP3 OH283018 8.868 11.462 3.748 -0.0506 -0.3640 0.2801 8815TIP3 H183019 8.953 11.507 3.755 -0.4347 0.7703 -1.6249 8815TIP3 H283020 8.811 11.510 3.808 -0.3758 1.6825 -1.4936 8816TIP3 OH283021 3.821 3.617 11.545 -0.3221 -0.0435 -0.0962 8816TIP3 H183022 3.768 3.540 11.565 -2.2495 1.0441 -0.6997 8816TIP3 H283023 3.886 3.620 11.615 0.4204 -2.6928 -0.5602 8817TIP3 OH283024 6.190 10.461 2.490 -0.0430 0.1664 -0.3940 8817TIP3 H183025 6.187 10.542 2.439 1.0924 -0.8719 -2.2339 8817TIP3 H283026 6.203 10.489 2.580 1.6795 2.0179 -1.1580 8818TIP3 OH283027 7.187 1.683 2.121 -0.1149 0.0009 -0.2841 8818TIP3 H183028 7.227 1.710 2.204 -1.3948 -1.3771 0.8575 8818TIP3 H283029 7.105 1.732 2.117 -0.9428 -1.2740 0.2389 8819TIP3 OH283030 7.563 7.353 0.382 -0.6818 0.2484 0.7305 8819TIP3 H183031 7.556 7.318 0.470 -0.4436 -0.2808 0.5438 8819TIP3 H283032 7.490 7.415 0.374 -2.3109 -1.5947 0.4253 8820TIP3 OH283033 6.795 4.056 12.904 0.4188 0.0452 0.5132 8820TIP3 H183034 6.868 4.042 12.844 1.9628 -0.7701 2.4451 8820TIP3 H283035 6.781 4.151 12.903 0.5799 0.0694 -0.9007 8821TIP3 OH283036 7.804 11.000 12.454 0.0914 -0.4434 0.4575 8821TIP3 H183037 7.826 10.913 12.488 0.4078 -1.0693 -1.2189 8821TIP3 H283038 7.764 10.982 12.369 1.0861 1.0833 -0.3820 8822TIP3 OH283039 6.870 9.181 0.586 0.5381 0.5635 -0.7019 8822TIP3 H183040 6.923 9.102 0.576 -1.2263 -0.7387 -0.4503 8822TIP3 H283041 6.782 9.154 0.557 -0.4839 1.9710 0.8637 8823TIP3 OH283042 4.646 8.225 8.938 0.4589 0.0509 -0.0269 8823TIP3 H183043 4.686 8.279 9.006 -2.2054 1.0060 0.9420 8823TIP3 H283044 4.668 8.269 8.856 0.2626 1.3404 0.5743 8824TIP3 OH283045 6.282 8.536 3.032 -0.4711 -0.1183 0.3821 8824TIP3 H183046 6.187 8.526 3.034 -0.7311 1.7173 -0.5205 8824TIP3 H283047 6.313 8.484 3.105 -2.1746 -0.7817 0.6731 8825TIP3 OH283048 6.788 7.702 12.593 -0.1347 -0.1557 0.0573 8825TIP3 H183049 6.769 7.610 12.609 0.1061 0.0561 1.6904 8825TIP3 H283050 6.876 7.715 12.629 0.7883 0.2218 -2.1706 8826TIP3 OH283051 8.614 4.732 8.800 0.0608 0.4034 -0.1621 8826TIP3 H183052 8.647 4.758 8.714 -1.6451 0.6918 -0.7707 8826TIP3 H283053 8.531 4.689 8.782 -0.4926 0.7533 1.3707 8827TIP3 OH283054 3.755 3.159 7.987 0.2293 0.7250 0.1773 8827TIP3 H183055 3.696 3.232 7.969 -0.2030 -0.1921 -2.5625 8827TIP3 H283056 3.838 3.184 7.947 -0.4635 -0.9706 -2.5529 8828TIP3 OH283057 5.496 0.328 10.087 -0.0165 -0.3171 0.2417 8828TIP3 H183058 5.508 0.392 10.158 1.6686 -1.0325 0.6561 8828TIP3 H283059 5.487 0.244 10.132 -2.0676 -0.4448 -0.3068 8829TIP3 OH283060 6.228 0.613 12.980 0.0006 0.1764 -0.1177 8829TIP3 H183061 6.216 0.632 12.887 -0.2886 -1.0026 -0.3365 8829TIP3 H283062 6.249 0.698 13.019 -0.0160 0.7136 -1.2295 8830TIP3 OH283063 6.344 9.217 9.873 0.2116 -0.2721 -0.2804 8830TIP3 H183064 6.274 9.277 9.849 0.3271 -0.3910 -0.9355 8830TIP3 H283065 6.364 9.238 9.965 -1.9326 -1.4903 0.5314 8831TIP3 OH283066 2.351 6.616 10.489 0.0051 -0.2874 0.2730 8831TIP3 H183067 2.384 6.680 10.552 -1.1044 -1.4834 2.1725 8831TIP3 H283068 2.313 6.547 10.543 -3.1991 -0.2570 -1.7005 8832TIP3 OH283069 11.554 1.608 10.525 -0.2085 0.2640 -0.1606 8832TIP3 H183070 11.601 1.528 10.502 -2.1484 -1.8918 2.6549 8832TIP3 H283071 11.472 1.602 10.476 -0.0370 0.9395 -0.5330 8833TIP3 OH283072 11.360 4.316 11.043 0.8687 -0.2153 0.3434 8833TIP3 H183073 11.273 4.355 11.057 0.2280 -1.2826 -0.5217 8833TIP3 H283074 11.343 4.237 10.993 2.4445 0.0566 -0.6846 8834TIP3 OH283075 9.496 10.986 1.539 -0.1585 -0.1095 -0.7383 8834TIP3 H183076 9.549 10.991 1.619 -0.2792 0.4687 -0.6944 8834TIP3 H283077 9.543 10.925 1.483 -0.2036 -0.7246 -0.1276 8835TIP3 OH283078 8.448 11.526 1.019 0.1055 0.4733 -0.5430 8835TIP3 H183079 8.372 11.523 0.961 0.7603 1.1861 -1.4743 8835TIP3 H283080 8.428 11.463 1.088 -0.2878 -1.0959 -2.0288 8836TIP3 OH283081 6.088 8.723 8.847 -0.5575 -0.2329 0.3798 8836TIP3 H183082 6.036 8.774 8.910 -0.6081 0.1314 0.0460 8836TIP3 H283083 6.066 8.760 8.762 0.0118 -0.2926 0.2031 8837TIP3 OH283084 -0.012 3.444 0.032 0.2122 0.2731 -0.5081 8837TIP3 H183085 0.078 3.410 0.034 -0.0264 -0.3579 1.8274 8837TIP3 H283086 -0.057 3.385 -0.029 0.7661 -1.1310 0.3845 8838TIP3 OH283087 6.395 9.531 2.672 0.6025 0.2202 -0.6237 8838TIP3 H183088 6.344 9.524 2.592 -0.1001 0.8882 -0.2495 8838TIP3 H283089 6.358 9.465 2.731 0.9764 -0.1216 -0.7622 8839TIP3 OH283090 2.575 9.243 1.559 0.0718 0.2191 0.1432 8839TIP3 H183091 2.516 9.206 1.493 -0.0885 0.1849 0.3061 8839TIP3 H283092 2.587 9.334 1.532 -0.7944 0.4879 0.6212 8840TIP3 OH283093 4.581 10.883 10.324 0.4131 -0.0381 -0.5396 8840TIP3 H183094 4.640 10.954 10.300 1.3651 -0.4767 0.4128 8840TIP3 H283095 4.633 10.803 10.311 0.7801 -0.3431 2.1793 8841TIP3 OH283096 3.779 4.029 3.118 0.3042 0.2729 -0.0766 8841TIP3 H183097 3.720 4.053 3.047 -0.4760 1.1020 0.8356 8841TIP3 H283098 3.803 3.938 3.099 -0.0865 0.3954 -1.2490 8842TIP3 OH283099 11.117 9.833 10.553 0.6777 0.9009 0.3031 8842TIP3 H183100 11.155 9.817 10.467 -1.6172 -1.3910 -0.4324 8842TIP3 H283101 11.038 9.884 10.535 -0.6885 -0.9450 0.7694 8843TIP3 OH283102 4.305 6.124 10.552 -0.0071 0.0283 -0.2721 8843TIP3 H183103 4.297 6.109 10.458 3.2571 -0.7464 -0.5544 8843TIP3 H283104 4.371 6.193 10.560 -2.5041 2.3949 1.4788 8844TIP3 OH283105 2.587 8.296 12.048 0.1123 0.2099 0.1075 8844TIP3 H183106 2.513 8.240 12.025 0.5067 -0.8604 1.3414 8844TIP3 H283107 2.663 8.248 12.016 0.4435 0.1132 1.0255 8845TIP3 OH283108 11.834 5.331 2.239 -0.3574 0.0968 -0.2837 8845TIP3 H183109 11.802 5.275 2.168 1.2639 -0.4225 -0.6283 8845TIP3 H283110 11.923 5.355 2.214 -0.5497 1.8011 0.4897 8846TIP3 OH283111 10.028 2.999 2.143 -1.0196 0.4525 -0.4813 8846TIP3 H183112 9.997 2.972 2.230 0.6934 -0.0615 0.0109 8846TIP3 H283113 10.078 3.079 2.159 -1.4894 0.8978 -1.1566 8847TIP3 OH283114 10.231 6.062 11.762 0.0426 0.0778 -0.0394 8847TIP3 H183115 10.282 6.109 11.828 0.4378 1.4386 -1.2854 8847TIP3 H283116 10.169 6.127 11.728 -0.3990 -0.7108 -0.7727 8848TIP3 OH283117 7.217 3.815 11.501 0.1924 0.4099 -0.2183 8848TIP3 H183118 7.289 3.777 11.551 -0.6363 0.6679 1.2241 8848TIP3 H283119 7.258 3.847 11.420 1.2854 -1.4240 -0.4293 8849TIP3 OH283120 0.256 6.718 9.050 0.3230 -0.0770 0.7623 8849TIP3 H183121 0.314 6.761 8.987 -1.3292 -1.2950 -1.7432 8849TIP3 H283122 0.186 6.781 9.066 1.0394 0.4654 1.9448 8850TIP3 OH283123 9.548 1.033 9.623 0.2872 0.1731 -0.1495 8850TIP3 H183124 9.596 0.990 9.694 -2.5247 -1.2753 1.0064 8850TIP3 H283125 9.579 1.124 9.626 2.2526 -0.4716 1.0802 8851TIP3 OH283126 7.014 2.662 0.288 -0.4457 0.2991 0.4553 8851TIP3 H183127 7.103 2.628 0.278 -0.4143 0.4823 0.0886 8851TIP3 H283128 6.987 2.633 0.375 -1.2553 -2.5786 -0.6246 8852TIP3 OH283129 6.054 2.382 11.968 -0.0992 0.4468 0.2825 8852TIP3 H183130 6.052 2.387 11.872 -1.1644 -0.6946 0.2268 8852TIP3 H283131 6.079 2.470 11.995 0.1742 0.8089 -1.0363 8853TIP3 OH283132 6.571 11.711 8.881 0.0759 -0.2195 -0.3375 8853TIP3 H183133 6.638 11.743 8.821 0.1470 -0.4052 -0.3574 8853TIP3 H283134 6.557 11.620 8.855 0.7942 -0.5977 0.5263 8854TIP3 OH283135 10.421 2.401 4.337 -1.0298 -0.1829 0.0404 8854TIP3 H183136 10.414 2.308 4.360 1.2373 -0.1568 1.0750 8854TIP3 H283137 10.493 2.434 4.390 0.6245 1.3251 -2.9079 8855TIP3 OH283138 0.188 9.631 12.041 -0.3489 0.0202 -0.6289 8855TIP3 H183139 0.171 9.547 12.000 1.5381 -0.4623 -0.5224 8855TIP3 H283140 0.189 9.694 11.969 -1.6831 -0.0175 -0.7174 8856TIP3 OH283141 3.131 11.243 1.909 0.0940 0.1859 -0.4442 8856TIP3 H183142 3.169 11.323 1.873 0.2375 -0.6894 -2.3929 8856TIP3 H283143 3.038 11.249 1.891 0.2634 -0.5822 -1.7245 8857TIP3 OH283144 8.470 3.900 2.000 0.3046 0.2771 -0.4137 8857TIP3 H183145 8.441 3.944 1.920 -0.0001 0.9080 0.0325 8857TIP3 H283146 8.400 3.838 2.020 -1.9457 3.2334 1.8170 8858TIP3 OH283147 5.291 2.291 11.125 -0.1839 -0.3357 0.1725 8858TIP3 H183148 5.296 2.295 11.030 0.8887 0.1650 0.2294 8858TIP3 H283149 5.313 2.201 11.147 -1.0164 -0.6063 -0.0713 8859TIP3 OH283150 2.447 7.181 8.816 -0.2019 -0.0101 -0.2632 8859TIP3 H183151 2.541 7.173 8.832 -0.1276 0.4727 -0.4324 8859TIP3 H283152 2.439 7.192 8.722 -0.3762 0.5745 -0.1865 8860TIP3 OH283153 9.118 2.735 12.383 0.5859 -0.2372 -0.4672 8860TIP3 H183154 9.156 2.815 12.346 0.9498 0.2588 0.9114 8860TIP3 H283155 9.038 2.721 12.332 1.8898 -0.5410 -2.5278 8861TIP3 OH283156 5.087 6.919 10.436 -0.9197 0.2024 -0.4025 8861TIP3 H183157 5.134 6.837 10.454 1.0931 1.6313 1.4473 8861TIP3 H283158 5.146 6.969 10.379 -2.1795 0.3651 -1.6237 8862TIP3 OH283159 4.777 7.547 8.244 -0.0734 0.0174 -0.2796 8862TIP3 H183160 4.700 7.491 8.248 -0.4234 0.3342 -1.7505 8862TIP3 H283161 4.748 7.630 8.283 0.3955 -0.7127 1.7412 8863TIP3 OH283162 7.068 5.097 12.320 0.0185 -0.0323 -0.3998 8863TIP3 H183163 7.138 5.123 12.260 0.9482 -2.3703 -0.4346 8863TIP3 H283164 7.023 5.026 12.274 -0.9998 -0.0001 0.5293 8864TIP3 OH283165 5.394 11.019 2.639 -0.4278 -0.1424 0.5368 8864TIP3 H183166 5.460 11.045 2.574 0.5413 -2.0513 0.6838 8864TIP3 H283167 5.388 11.094 2.698 -0.4016 1.1429 -1.0058 8865TIP3 OH283168 8.512 1.444 12.574 0.2692 -0.7539 0.3251 8865TIP3 H183169 8.519 1.352 12.550 0.1392 -0.8466 0.6363 8865TIP3 H283170 8.544 1.491 12.497 1.6177 -1.0922 0.6485 8866TIP3 OH283171 4.519 5.006 0.057 0.4329 -0.2756 -0.2581 8866TIP3 H183172 4.546 5.017 -0.034 0.8547 1.5569 0.0468 8866TIP3 H283173 4.588 5.050 0.107 0.1537 -1.1796 0.9356 8867TIP3 OH283174 4.603 0.129 3.621 -0.0297 -0.1179 -0.0502 8867TIP3 H183175 4.616 0.047 3.669 0.1827 0.3338 0.6799 8867TIP3 H283176 4.541 0.106 3.551 -1.4189 -0.4946 1.2486 8868TIP3 OH283177 10.215 3.361 8.811 -0.2920 -0.2546 0.0923 8868TIP3 H183178 10.265 3.442 8.813 2.4932 -1.4830 -4.6496 8868TIP3 H283179 10.127 3.387 8.786 0.1558 1.3691 0.1321 8869TIP3 OH283180 7.564 1.151 2.700 -0.2140 -0.8888 -0.4112 8869TIP3 H183181 7.660 1.160 2.704 -0.1146 -1.2146 -1.5796 8869TIP3 H283182 7.532 1.204 2.772 0.8186 -0.1084 -0.4995 8870TIP3 OH283183 1.193 0.518 2.203 0.5543 0.6472 0.0092 8870TIP3 H183184 1.165 0.476 2.285 -1.5263 2.2337 0.2025 8870TIP3 H283185 1.266 0.573 2.230 0.6989 0.2079 0.5516 8871TIP3 OH283186 10.685 10.220 9.270 -0.1123 0.2864 -0.3243 8871TIP3 H183187 10.671 10.134 9.309 -0.0013 -0.1946 -1.3299 8871TIP3 H283188 10.754 10.260 9.323 -0.0237 -0.3203 0.0185 8872TIP3 OH283189 9.895 9.638 10.960 -0.2998 0.1018 -0.0348 8872TIP3 H183190 9.927 9.561 11.006 -3.3659 -1.4733 -0.2428 8872TIP3 H283191 9.958 9.652 10.890 2.4647 0.2949 2.2881 8873TIP3 OH283192 1.238 6.783 10.613 -0.4793 0.1743 0.3165 8873TIP3 H183193 1.331 6.803 10.627 -0.5442 -0.3475 1.5392 8873TIP3 H283194 1.217 6.829 10.531 1.0337 -0.3024 -0.3886 8874TIP3 OH283195 9.796 4.069 10.309 0.7483 0.3762 -1.1337 8874TIP3 H183196 9.855 4.042 10.380 1.0254 0.7935 -1.2058 8874TIP3 H283197 9.745 4.141 10.345 0.4948 0.2181 -1.1746 8875TIP3 OH283198 0.743 7.193 2.096 0.1632 0.1462 -0.4068 8875TIP3 H183199 0.761 7.124 2.159 0.7546 0.8840 0.2553 8875TIP3 H283200 0.687 7.255 2.143 -1.7596 -0.6693 -1.5157 8876TIP3 OH283201 1.805 2.562 0.765 -0.7890 0.3055 -0.0028 8876TIP3 H183202 1.847 2.589 0.683 -1.0654 2.0611 0.4011 8876TIP3 H283203 1.776 2.472 0.748 0.8735 -0.0759 -1.1518 8877TIP3 OH283204 10.310 6.862 10.060 -1.0474 0.0748 -0.6408 8877TIP3 H183205 10.233 6.806 10.050 -0.6274 -0.3851 -1.4542 8877TIP3 H283206 10.383 6.808 10.029 -0.1798 0.0185 1.3609 8878TIP3 OH283207 3.637 0.478 1.094 0.0581 -0.3865 0.1933 8878TIP3 H183208 3.581 0.537 1.144 1.6079 0.5255 0.9124 8878TIP3 H283209 3.593 0.393 1.099 -1.8108 0.5063 -0.2151 8879TIP3 OH283210 2.955 3.864 4.153 -0.4623 -0.2479 -0.2843 8879TIP3 H183211 2.958 3.864 4.249 0.4757 -0.4944 -0.3032 8879TIP3 H283212 3.043 3.893 4.126 -1.0818 1.0203 -1.0748 8880TIP3 OH283213 4.998 8.026 1.252 -0.1154 0.0588 -0.0025 8880TIP3 H183214 5.022 8.025 1.160 -1.0102 0.9558 -0.2636 8880TIP3 H283215 5.045 8.100 1.289 -1.4197 1.0433 -0.2398 8881TIP3 OH283216 1.724 4.268 10.919 0.1117 0.2452 -1.1758 8881TIP3 H183217 1.654 4.295 10.979 0.5798 -0.6143 -0.2145 8881TIP3 H283218 1.695 4.299 10.834 -2.1203 -1.2600 -1.0470 8882TIP3 OH283219 10.140 1.470 11.541 0.6031 0.0207 -0.1352 8882TIP3 H183220 10.143 1.562 11.514 1.1702 -0.4085 -1.6186 8882TIP3 H283221 10.217 1.459 11.598 2.2205 -0.1663 -2.2265 8883TIP3 OH283222 11.308 5.049 1.198 -0.0073 0.0246 -0.0203 8883TIP3 H183223 11.213 5.051 1.195 -0.0313 -1.0108 -0.3222 8883TIP3 H283224 11.336 5.104 1.125 -0.3772 -0.1002 -0.2559 8884TIP3 OH283225 11.372 11.022 1.473 0.0568 -0.1135 0.4342 8884TIP3 H183226 11.427 11.068 1.536 -0.2997 1.5805 -0.4428 8884TIP3 H283227 11.309 10.973 1.527 -0.6591 1.8090 1.4294 8885TIP3 OH283228 0.108 4.895 1.762 -0.2438 -0.5109 0.4931 8885TIP3 H183229 0.114 4.853 1.848 1.4215 -2.5423 -0.5303 8885TIP3 H283230 0.199 4.902 1.732 -0.8538 -1.6643 -1.8853 8886TIP3 OH283231 9.361 9.786 10.808 0.0796 -0.2566 0.6170 8886TIP3 H183232 9.376 9.792 10.902 1.0692 -0.2069 0.4702 8886TIP3 H283233 9.398 9.701 10.783 -2.0747 -1.2746 0.5877 8887TIP3 OH283234 9.415 11.782 4.137 0.1426 -0.0859 0.2773 8887TIP3 H183235 9.439 11.862 4.090 0.9991 -0.9982 -0.9190 8887TIP3 H283236 9.490 11.724 4.126 0.4351 -0.3378 2.9389 8888TIP3 OH283237 1.400 6.179 12.720 0.2765 0.0362 0.1006 8888TIP3 H183238 1.491 6.158 12.736 0.5929 -0.9961 -2.5908 8888TIP3 H283239 1.389 6.268 12.755 2.2933 0.1580 0.4965 8889TIP3 OH283240 8.432 3.619 2.248 -0.2652 -0.7705 0.9515 8889TIP3 H183241 8.373 3.579 2.312 0.0851 -0.3086 1.5747 8889TIP3 H283242 8.468 3.695 2.293 -0.3527 -0.1742 0.0480 8890TIP3 OH283243 10.427 11.188 2.757 0.2275 -0.0007 -0.1343 8890TIP3 H183244 10.336 11.164 2.776 -0.2737 1.5778 -0.3863 8890TIP3 H283245 10.424 11.229 2.671 1.3055 -0.5096 -0.4386 8891TIP3 OH283246 5.743 6.437 1.104 -0.7228 0.2602 0.1313 8891TIP3 H183247 5.659 6.471 1.135 -0.9784 0.1178 -0.4053 8891TIP3 H283248 5.788 6.512 1.067 -0.2630 0.5080 1.1590 8892TIP3 OH283249 0.942 6.628 12.370 0.0308 -0.0612 0.2879 8892TIP3 H183250 0.905 6.625 12.459 0.9193 0.2371 0.6804 8892TIP3 H283251 1.023 6.577 12.376 1.3274 1.9102 0.2694 8893TIP3 OH283252 1.886 9.015 10.876 0.1246 -0.9171 -0.5636 8893TIP3 H183253 1.914 9.104 10.854 -0.4130 -0.9468 -1.4054 8893TIP3 H283254 1.904 9.007 10.969 0.5517 -0.0619 -0.5594 8894TIP3 OH283255 2.632 11.885 1.078 -0.4152 -0.4135 0.3123 8894TIP3 H183256 2.596 11.801 1.051 1.9192 -1.1026 -0.9520 8894TIP3 H283257 2.559 11.930 1.121 -2.2410 -2.3195 -0.6181 8895TIP3 OH283258 8.232 6.412 9.438 -0.3571 0.6026 -0.3290 8895TIP3 H183259 8.287 6.342 9.474 0.9871 1.1513 -1.2254 8895TIP3 H283260 8.206 6.380 9.352 1.0995 1.5627 -1.1722 8896TIP3 OH283261 3.484 9.114 0.730 0.6701 -0.2552 0.1011 8896TIP3 H183262 3.454 9.092 0.642 -1.2588 -1.4185 0.9971 8896TIP3 H283263 3.552 9.180 0.716 1.1320 -1.1440 -2.2949 8897TIP3 OH283264 1.268 11.244 9.223 0.7592 0.0551 -0.3280 8897TIP3 H183265 1.204 11.172 9.232 -0.3716 0.9987 -0.5622 8897TIP3 H283266 1.335 11.225 9.288 0.2751 -1.0009 -0.1116 8898TIP3 OH283267 7.178 10.750 2.893 -1.0178 -0.3268 -0.0038 8898TIP3 H183268 7.226 10.793 2.821 -0.6893 -2.2067 -0.9611 8898TIP3 H283269 7.239 10.754 2.967 0.2094 -1.6485 -0.8837 8899TIP3 OH283270 4.446 3.388 8.014 0.1861 -0.1295 -0.3941 8899TIP3 H183271 4.500 3.394 7.935 -0.3497 1.2523 -0.6939 8899TIP3 H283272 4.360 3.420 7.986 -0.1805 -0.2099 0.6033 8900TIP3 OH283273 8.961 2.264 3.112 0.1589 -0.6083 -0.1427 8900TIP3 H183274 8.901 2.252 3.186 -0.1609 -3.3501 -0.7278 8900TIP3 H283275 8.967 2.359 3.101 -1.2642 -0.1639 2.1748 8901TIP3 OH283276 3.175 5.135 3.242 -0.0491 0.3617 0.4987 8901TIP3 H183277 3.121 5.176 3.310 1.0738 1.4222 0.7748 8901TIP3 H283278 3.163 5.041 3.255 -0.7036 0.5671 1.4579 8902TIP3 OH283279 2.806 4.072 11.656 0.1971 0.1342 -0.4687 8902TIP3 H183280 2.776 4.108 11.739 0.5113 0.4535 -0.4909 8902TIP3 H283281 2.876 4.011 11.679 2.4847 2.5074 -0.6564 8903TIP3 OH283282 11.084 8.394 10.360 -0.0436 0.1979 -0.7669 8903TIP3 H183283 11.132 8.434 10.287 -0.2853 1.6845 -0.1367 8903TIP3 H283284 11.029 8.327 10.318 0.2703 0.6121 -1.8751 8904TIP3 OH283285 10.274 7.723 3.803 -0.0807 0.1050 0.2779 8904TIP3 H183286 10.300 7.789 3.740 1.6121 -0.6019 0.1707 8904TIP3 H283287 10.195 7.684 3.767 0.7591 -0.1718 -1.3550 8905TIP3 OH283288 7.302 8.670 3.850 -0.5437 0.2735 -0.1403 8905TIP3 H183289 7.319 8.702 3.939 -0.5512 -1.6006 0.5992 8905TIP3 H283290 7.221 8.619 3.859 0.0036 -0.7727 -0.9961 8906TIP3 OH283291 11.525 1.028 0.648 -0.1888 -0.0363 0.2932 8906TIP3 H183292 11.493 0.986 0.728 -1.7674 0.1273 -0.2035 8906TIP3 H283293 11.529 1.121 0.670 0.0323 -0.0681 0.3863 8907TIP3 OH283294 2.218 6.624 11.518 0.1988 -0.9489 0.3131 8907TIP3 H183295 2.295 6.669 11.484 -1.8596 1.2701 -1.7880 8907TIP3 H283296 2.201 6.555 11.454 -1.3155 0.5988 -1.0152 8908TIP3 OH283297 11.560 3.100 8.486 -0.8091 -0.3257 -0.2682 8908TIP3 H183298 11.539 3.066 8.399 -1.2253 0.7548 -0.6144 8908TIP3 H283299 11.476 3.128 8.521 -1.0303 -2.8793 1.4923 8909TIP3 OH283300 0.910 2.672 3.494 0.4411 -0.0506 -0.5386 8909TIP3 H183301 0.920 2.581 3.521 0.0579 0.2693 0.7339 8909TIP3 H283302 0.932 2.723 3.571 0.8720 0.9565 -1.3047 8910TIP3 OH283303 2.030 10.657 4.019 -0.4223 0.4279 0.2608 8910TIP3 H183304 2.060 10.727 4.076 1.7007 1.8709 -2.3641 8910TIP3 H283305 1.949 10.691 3.980 -0.7140 0.3535 0.7956 8911TIP3 OH283306 2.595 9.084 10.925 -0.2695 0.1864 -0.4140 8911TIP3 H183307 2.608 9.177 10.947 1.1162 0.3093 -1.6252 8911TIP3 H283308 2.618 9.079 10.832 0.4931 -1.5379 -0.1527 8912TIP3 OH283309 6.093 10.756 0.326 0.1320 -0.0634 0.6358 8912TIP3 H183310 6.111 10.767 0.232 0.0443 -1.4642 0.4376 8912TIP3 H283311 6.068 10.843 0.356 2.4320 0.9486 -0.1370 8913TIP3 OH283312 1.070 11.484 2.193 0.5015 -0.0503 -0.0025 8913TIP3 H183313 1.050 11.487 2.287 0.5650 -2.4120 0.1468 8913TIP3 H283314 0.986 11.467 2.151 0.3359 1.8204 -0.4880 8914TIP3 OH283315 3.928 6.262 0.769 0.3387 0.1219 -0.2880 8914TIP3 H183316 3.917 6.207 0.692 1.6765 0.3144 -0.6498 8914TIP3 H283317 3.921 6.352 0.736 -0.3074 0.1979 0.0367 8915TIP3 OH283318 5.713 0.488 7.886 -0.7437 -1.1765 1.3467 8915TIP3 H183319 5.644 0.551 7.866 0.4903 -0.8557 -2.8835 8915TIP3 H283320 5.787 0.542 7.913 -0.5041 -0.9808 0.3497 8916TIP3 OH283321 10.166 10.307 1.382 -0.1813 -0.0286 0.5065 8916TIP3 H183322 10.191 10.359 1.306 0.4423 -0.6495 0.2704 8916TIP3 H283323 10.200 10.355 1.457 -1.6620 1.1000 0.4903 8917TIP3 OH283324 2.989 11.707 1.668 -0.3827 -0.2870 -0.1622 8917TIP3 H183325 2.975 11.802 1.674 -1.1285 -0.3850 -0.3079 8917TIP3 H283326 2.910 11.674 1.625 -0.3693 -1.0448 0.3881 8918TIP3 OH283327 5.765 3.072 11.633 -0.0330 -0.2456 0.4651 8918TIP3 H183328 5.680 3.109 11.655 -0.1716 -0.6047 0.5441 8918TIP3 H283329 5.825 3.107 11.698 -0.2309 -0.4466 0.7552 8919TIP3 OH283330 5.886 2.708 8.307 -0.1217 -0.0529 0.5015 8919TIP3 H183331 5.907 2.650 8.234 1.1600 1.6185 -0.5373 8919TIP3 H283332 5.957 2.773 8.307 -0.5891 0.5457 2.6641 8920TIP3 OH283333 5.611 11.275 2.909 0.2465 0.1091 0.2139 8920TIP3 H183334 5.606 11.294 3.002 1.1763 0.3196 0.2367 8920TIP3 H283335 5.623 11.180 2.904 0.0604 0.0816 0.3006 8921TIP3 OH283336 0.255 1.276 10.318 -0.4021 -0.4748 -0.0358 8921TIP3 H183337 0.210 1.201 10.278 0.7016 -2.0540 1.4941 8921TIP3 H283338 0.348 1.254 10.311 -0.0640 0.7243 0.5381 8922TIP3 OH283339 5.686 8.994 0.733 -0.0784 -0.0341 0.4204 8922TIP3 H183340 5.636 8.966 0.810 -1.1734 1.3674 0.2482 8922TIP3 H283341 5.756 9.048 0.768 0.2547 -0.5118 0.5138 8923TIP3 OH283342 1.976 6.886 1.307 -0.2465 -0.0274 0.3898 8923TIP3 H183343 2.034 6.813 1.328 0.2705 0.0288 -0.7731 8923TIP3 H283344 1.966 6.933 1.390 1.1307 -0.2082 0.6815 8924TIP3 OH283345 4.172 10.754 9.098 -0.2364 0.0269 -0.0043 8924TIP3 H183346 4.246 10.797 9.056 -0.3280 -0.8922 -1.1485 8924TIP3 H283347 4.209 10.675 9.138 -0.6212 -0.5273 -0.7331 8925TIP3 OH283348 8.672 1.352 2.735 0.1367 -0.3538 -0.3001 8925TIP3 H183349 8.628 1.291 2.795 1.7920 -0.6641 0.6776 8925TIP3 H283350 8.696 1.299 2.660 0.1789 -0.5540 -0.1480 8926TIP3 OH283351 1.192 10.334 3.528 -0.0162 -0.6804 0.3835 8926TIP3 H183352 1.261 10.278 3.563 0.9686 -0.9513 -1.8284 8926TIP3 H283353 1.118 10.274 3.513 -0.1266 -0.7312 1.1110 8927TIP3 OH283354 0.698 8.653 12.232 -0.0508 0.3872 0.1015 8927TIP3 H183355 0.648 8.613 12.161 -1.3832 0.2443 1.0914 8927TIP3 H283356 0.770 8.592 12.248 -0.3537 -0.1129 -0.4154 8928TIP3 OH283357 8.671 8.992 11.804 -0.4059 -0.3540 -0.1647 8928TIP3 H183358 8.698 8.910 11.845 0.1807 0.3561 0.9110 8928TIP3 H283359 8.638 9.046 11.876 -1.2136 0.1981 -0.9143 8929TIP3 OH283360 7.368 11.130 1.460 0.7788 0.2350 -0.0827 8929TIP3 H183361 7.291 11.133 1.404 0.1607 -0.8679 0.6855 8929TIP3 H283362 7.429 11.072 1.414 0.0904 -1.0451 0.5808 8930TIP3 OH283363 5.283 5.451 3.876 0.0601 -0.1532 -0.2053 8930TIP3 H183364 5.204 5.407 3.843 -0.1657 -0.6330 0.9178 8930TIP3 H283365 5.289 5.531 3.825 -3.7392 2.2054 2.5307 8931TIP3 OH283366 7.248 2.779 11.068 -0.3618 -0.2187 0.2260 8931TIP3 H183367 7.272 2.699 11.113 0.3590 0.5773 1.2837 8931TIP3 H283368 7.162 2.802 11.104 -0.7867 -0.7525 -0.4228 8932TIP3 OH283369 0.726 4.255 10.259 0.0947 -0.1018 0.1989 8932TIP3 H183370 0.716 4.297 10.344 -1.1953 0.5280 -0.2382 8932TIP3 H283371 0.636 4.235 10.231 0.4183 0.4826 -1.3735 8933TIP3 OH283372 3.585 1.815 12.303 -0.4005 -0.0668 0.2972 8933TIP3 H183373 3.559 1.751 12.237 -0.4462 -0.0401 0.2896 8933TIP3 H283374 3.639 1.878 12.256 -0.9949 0.3308 0.1427 8934TIP3 OH283375 6.765 5.852 11.784 -0.6005 -0.2979 0.1484 8934TIP3 H183376 6.669 5.845 11.789 -0.6398 -0.3209 -0.5599 8934TIP3 H283377 6.791 5.778 11.730 -0.1656 -0.3812 0.4745 8935TIP3 OH283378 7.579 11.388 9.683 -0.4021 0.4613 -0.0856 8935TIP3 H183379 7.673 11.406 9.688 -0.4253 0.6971 -0.4042 8935TIP3 H283380 7.572 11.309 9.629 -0.3254 -0.2623 0.9350 8936TIP3 OH283381 4.462 9.534 8.598 0.0139 0.5305 0.1277 8936TIP3 H183382 4.375 9.570 8.580 -0.5712 -1.5394 -1.6370 8936TIP3 H283383 4.445 9.461 8.658 0.3038 -0.6479 -1.1639 8937TIP3 OH283384 3.360 8.514 11.947 -0.3295 0.1922 -0.3402 8937TIP3 H183385 3.439 8.480 11.990 -0.8842 -0.7795 -0.0642 8937TIP3 H283386 3.290 8.457 11.977 -1.0157 0.5565 -1.2035 8938TIP3 OH283387 6.618 11.235 12.248 -0.3683 -0.2217 0.1766 8938TIP3 H183388 6.605 11.181 12.326 -4.6881 1.0018 0.5421 8938TIP3 H283389 6.545 11.214 12.191 1.4380 0.5726 -2.6395 8939TIP3 OH283390 11.814 1.354 2.316 0.2770 0.3321 -0.1879 8939TIP3 H183391 11.864 1.418 2.367 0.2728 -1.3735 2.1147 8939TIP3 H283392 11.863 1.272 2.325 -2.7196 -1.4061 2.0542 8940TIP3 OH283393 7.747 8.418 12.958 -0.6917 -0.2476 0.0355 8940TIP3 H183394 7.660 8.401 12.996 0.0572 -1.7091 1.1889 8940TIP3 H283395 7.749 8.513 12.945 -1.6080 0.1334 2.2109 8941TIP3 OH283396 11.651 2.005 9.511 0.1538 -0.4345 -0.2931 8941TIP3 H183397 11.714 1.950 9.556 -0.6699 -0.9503 0.2677 8941TIP3 H283398 11.697 2.087 9.496 1.3075 -1.1680 -0.8966 8942TIP3 OH283399 8.679 0.288 0.487 0.0340 0.5671 0.0479 8942TIP3 H183400 8.758 0.335 0.516 -0.5232 2.8548 -1.8280 8942TIP3 H283401 8.696 0.266 0.395 -0.3201 -1.7606 0.4791 8943TIP3 OH283402 8.624 1.813 3.668 0.1482 0.3897 0.5582 8943TIP3 H183403 8.678 1.789 3.593 0.9819 0.2563 1.1815 8943TIP3 H283404 8.671 1.885 3.709 -1.0888 1.4822 0.1002 8944TIP3 OH283405 10.922 4.616 11.719 0.3635 -0.3033 -0.0219 8944TIP3 H183406 10.932 4.562 11.797 1.9419 0.7560 0.5776 8944TIP3 H283407 10.984 4.688 11.732 0.7218 -0.1301 -2.2875 8945TIP3 OH283408 3.510 4.772 8.747 -0.2333 -0.0480 0.2836 8945TIP3 H183409 3.567 4.761 8.823 1.4658 -0.7455 -1.0090 8945TIP3 H283410 3.460 4.691 8.742 1.5677 -1.1735 -0.7754 8946TIP3 OH283411 7.508 3.909 12.471 0.0218 0.3448 -0.6230 8946TIP3 H183412 7.433 3.957 12.506 0.3331 -0.3674 1.1766 8946TIP3 H283413 7.476 3.819 12.459 0.7015 -0.1308 0.8072 8947TIP3 OH283414 11.300 0.105 8.151 0.2612 0.9114 -0.2863 8947TIP3 H183415 11.318 0.057 8.070 -0.7110 -0.8201 0.4695 8947TIP3 H283416 11.230 0.167 8.126 -1.5199 -1.0286 -0.3731 8948TIP3 OH283417 0.572 3.501 11.265 0.1821 -0.3303 -0.1425 8948TIP3 H183418 0.658 3.541 11.278 0.0271 -0.4239 1.2851 8948TIP3 H283419 0.574 3.421 11.319 -0.8465 -0.2553 0.0243 8949TIP3 OH283420 9.787 0.765 11.659 -0.2523 -0.1926 0.4081 8949TIP3 H183421 9.700 0.733 11.635 0.5799 0.0231 -3.5967 8949TIP3 H283422 9.774 0.859 11.674 -0.9433 -0.4458 1.4807 8950TIP3 OH283423 11.290 4.338 3.355 0.2703 -0.4616 -0.2747 8950TIP3 H183424 11.306 4.382 3.439 1.1567 -1.3169 0.0236 8950TIP3 H283425 11.377 4.330 3.316 -0.0104 -1.0341 -0.7813 8951TIP3 OH283426 6.581 6.105 11.613 0.2276 -0.2285 0.7509 8951TIP3 H183427 6.548 6.166 11.678 0.7953 -0.6614 1.4627 8951TIP3 H283428 6.549 6.020 11.641 -0.6519 -0.2591 -0.3002 8952TIP3 OH283429 8.228 3.990 1.221 0.3734 -0.0828 0.6459 8952TIP3 H183430 8.285 3.924 1.182 -1.1649 -0.5948 -0.8541 8952TIP3 H283431 8.257 4.073 1.183 1.1584 -0.0989 1.1763 8953TIP3 OH283432 3.657 5.754 11.428 0.1835 0.0640 0.5477 8953TIP3 H183433 3.679 5.672 11.383 0.0741 -0.0020 0.6127 8953TIP3 H283434 3.718 5.818 11.392 0.0925 0.0133 0.3015 8954TIP3 OH283435 5.567 4.480 0.798 -0.0195 -0.1833 -0.5513 8954TIP3 H183436 5.568 4.502 0.892 -1.7772 -1.2069 -0.2549 8954TIP3 H283437 5.634 4.537 0.760 -0.4419 1.4902 1.0556 8955TIP3 OH283438 5.435 5.152 11.624 -0.1767 -0.2659 0.5247 8955TIP3 H183439 5.448 5.093 11.550 -1.2380 -0.5522 0.5448 8955TIP3 H283440 5.342 5.145 11.643 -0.6028 2.2920 -0.2181 8956TIP3 OH283441 5.606 7.958 0.118 0.3099 0.3517 -0.0758 8956TIP3 H183442 5.611 7.956 0.214 0.1551 1.0485 -0.0521 8956TIP3 H283443 5.520 7.995 0.099 0.7134 1.0814 -0.4867 8957TIP3 OH283444 5.115 3.925 12.399 0.0209 -0.1304 0.1161 8957TIP3 H183445 5.155 3.993 12.345 0.2340 -0.9476 -0.7558 8957TIP3 H283446 5.187 3.889 12.450 0.1371 -0.5703 -0.3543 8958TIP3 OH283447 8.184 9.408 10.098 -0.4104 0.2456 -0.5726 8958TIP3 H183448 8.125 9.352 10.048 -0.7158 -0.4255 0.5076 8958TIP3 H283449 8.195 9.363 10.182 -0.2714 1.5598 0.1390 8959TIP3 OH283450 11.564 8.934 1.156 0.9521 -0.7216 -0.1396 8959TIP3 H183451 11.550 8.861 1.096 -1.1653 -1.5904 1.2855 8959TIP3 H283452 11.631 8.903 1.217 0.4442 -1.3005 0.1372 8960TIP3 OH283453 7.285 9.468 11.558 0.5297 0.1090 -0.5785 8960TIP3 H183454 7.231 9.542 11.530 0.2063 0.1415 0.1076 8960TIP3 H283455 7.374 9.503 11.560 0.5153 0.1960 -1.2321 8961TIP3 OH283456 0.764 9.733 9.905 -0.4946 0.3268 0.0076 8961TIP3 H183457 0.752 9.806 9.965 1.9844 1.9245 -1.2442 8961TIP3 H283458 0.851 9.698 9.928 -0.4628 -0.4489 -1.2083 8962TIP3 OH283459 4.780 3.213 8.669 0.0443 -0.1558 -0.5476 8962TIP3 H183460 4.873 3.235 8.670 -0.0471 0.4781 -2.6123 8962TIP3 H283461 4.744 3.259 8.745 1.5499 -1.3182 0.9770 8963TIP3 OH283462 2.554 3.409 9.051 -0.5195 -0.4274 -0.4455 8963TIP3 H183463 2.579 3.480 9.110 -2.5996 -0.1373 0.1654 8963TIP3 H283464 2.616 3.339 9.070 0.8252 0.7797 -0.2003 8964TIP3 OH283465 1.834 7.677 8.717 0.6529 -0.2677 0.6933 8964TIP3 H183466 1.765 7.743 8.714 -0.5637 -1.5223 -0.6011 8964TIP3 H283467 1.914 7.727 8.730 -0.1961 1.4938 -0.3990 8965TIP3 OH283468 3.189 0.654 9.345 -0.3310 0.7156 0.4674 8965TIP3 H183469 3.259 0.649 9.280 0.0168 1.2975 0.7909 8965TIP3 H283470 3.162 0.746 9.346 -1.9321 0.3059 -0.5029 8966TIP3 OH283471 1.561 1.280 10.894 -0.7711 0.1815 0.0129 8966TIP3 H183472 1.635 1.246 10.844 0.4486 1.0285 1.1952 8966TIP3 H283473 1.501 1.205 10.901 -0.1781 -0.4426 -1.1983 8967TIP3 OH283474 5.644 10.758 11.973 0.4077 0.3289 -0.2976 8967TIP3 H183475 5.580 10.760 11.901 1.2963 1.3497 -1.1100 8967TIP3 H283476 5.602 10.706 12.041 -1.2221 0.8333 -0.8588 8968TIP3 OH283477 0.442 8.347 10.750 0.2809 0.4498 -0.6026 8968TIP3 H183478 0.522 8.386 10.783 0.7617 -0.7142 -0.3268 8968TIP3 H283479 0.463 8.321 10.660 0.6303 -0.9429 -0.1417 8969TIP3 OH283480 7.277 8.537 11.262 -0.1614 0.8141 0.7100 8969TIP3 H183481 7.366 8.556 11.290 0.7906 1.0235 -2.1046 8969TIP3 H283482 7.287 8.470 11.194 -2.3076 -0.2585 1.3509 8970TIP3 OH283483 5.594 4.961 11.921 0.6609 -0.4347 0.3217 8970TIP3 H183484 5.530 4.954 11.991 -0.6482 -1.2128 -0.8906 8970TIP3 H283485 5.624 5.052 11.924 -1.1373 0.1803 0.4156 8971TIP3 OH283486 2.558 3.836 0.719 0.5542 -0.0034 0.2981 8971TIP3 H183487 2.479 3.888 0.701 0.9836 0.2888 -0.7962 8971TIP3 H283488 2.530 3.773 0.786 -0.3282 0.7734 0.6841 8972TIP3 OH283489 3.825 2.942 0.453 -0.3476 -0.7162 0.4950 8972TIP3 H183490 3.806 2.992 0.532 -0.5627 -1.1414 0.7140 8972TIP3 H283491 3.778 2.989 0.383 -0.9850 -0.9089 0.7848 8973TIP3 OH283492 8.582 6.695 10.965 0.0213 -0.0778 -0.1627 8973TIP3 H183493 8.585 6.606 11.001 1.4485 -0.3136 -0.7984 8973TIP3 H283494 8.672 6.728 10.974 -0.3790 1.1305 -0.3707 8974TIP3 OH283495 9.676 6.862 8.998 0.1820 0.3756 0.8311 8974TIP3 H183496 9.767 6.894 8.999 1.4612 -2.8696 0.8616 8974TIP3 H283497 9.644 6.885 8.910 1.8650 -0.4185 -0.0460 8975TIP3 OH283498 7.624 1.078 9.540 0.7586 0.3453 -0.0780 8975TIP3 H183499 7.559 1.100 9.607 0.6094 3.2325 -1.0314 8975TIP3 H283500 7.693 1.033 9.588 -1.5799 -2.3339 1.0644 8976TIP3 OH283501 10.233 3.325 3.858 -0.4677 0.0952 -0.2579 8976TIP3 H183502 10.209 3.401 3.804 -2.7463 -1.4028 -1.4952 8976TIP3 H283503 10.270 3.263 3.796 -1.5907 -1.0144 0.1514 8977TIP3 OH283504 11.790 1.479 3.672 0.3291 -0.2011 0.0020 8977TIP3 H183505 11.724 1.518 3.730 0.3066 -1.1032 0.6058 8977TIP3 H283506 11.872 1.521 3.698 -0.1011 1.5957 -1.3666 8978TIP3 OH283507 5.045 0.931 2.231 0.3742 0.5915 -0.2051 8978TIP3 H183508 5.122 0.964 2.185 0.0242 -0.0403 -1.2805 8978TIP3 H283509 5.078 0.900 2.315 0.7166 3.7146 0.9237 8979TIP3 OH283510 6.918 2.465 12.944 0.6482 -0.4504 -0.0695 8979TIP3 H183511 6.878 2.473 13.031 -0.5352 -3.2745 -0.2372 8979TIP3 H283512 6.870 2.527 12.890 0.4499 0.3387 0.9656 8980TIP3 OH283513 7.523 10.979 12.093 -0.2074 -0.2772 -0.1709 8980TIP3 H183514 7.584 11.017 12.030 -0.0835 -0.0300 0.0939 8980TIP3 H283515 7.445 10.957 12.042 0.3368 -1.1773 -0.6372 8981TIP3 OH283516 8.590 8.407 12.945 0.6066 0.2221 -0.5302 8981TIP3 H183517 8.633 8.449 12.870 -2.0174 -0.1584 -2.3875 8981TIP3 H283518 8.514 8.462 12.963 0.8744 -0.0135 1.5577 8982TIP3 OH283519 2.866 1.216 8.915 -0.3319 -0.3494 -0.2394 8982TIP3 H183520 2.940 1.172 8.873 0.0208 0.1477 -0.1488 8982TIP3 H283521 2.790 1.164 8.890 0.1675 -1.4922 0.5398 8983TIP3 OH283522 7.889 1.032 12.174 0.1878 -0.4943 0.3955 8983TIP3 H183523 7.814 0.997 12.126 -0.1855 0.3312 0.3576 8983TIP3 H283524 7.950 0.958 12.181 0.3674 -0.5691 -1.5622 8984TIP3 OH283525 4.351 1.206 10.037 -0.6637 0.0530 0.2293 8984TIP3 H183526 4.290 1.248 9.976 0.2961 0.4209 -0.5125 8984TIP3 H283527 4.309 1.123 10.060 -1.9621 0.8060 0.6479 8985TIP3 OH283528 10.765 5.221 1.873 0.0517 0.4296 -0.3687 8985TIP3 H183529 10.856 5.250 1.877 -0.3059 1.5070 0.3841 8985TIP3 H283530 10.722 5.284 1.815 -0.8819 1.9374 1.8258 8986TIP3 OH283531 9.750 8.960 0.428 -0.0962 0.1793 0.0552 8986TIP3 H183532 9.780 8.996 0.345 -1.3279 1.8528 0.2948 8986TIP3 H283533 9.656 8.945 0.416 -0.0742 -0.6496 0.7828 8987TIP3 OH283534 0.833 11.339 9.545 0.0074 0.0481 0.5093 8987TIP3 H183535 0.773 11.339 9.620 -0.1896 1.7594 0.4115 8987TIP3 H283536 0.803 11.268 9.489 0.4440 -1.5851 2.2339 8988TIP3 OH283537 3.836 6.530 1.605 -0.2101 0.0646 -0.1711 8988TIP3 H183538 3.903 6.546 1.539 -0.2748 -0.7386 -0.4335 8988TIP3 H283539 3.767 6.593 1.585 0.0279 0.2152 -0.5085 8989TIP3 OH283540 11.512 4.412 9.588 0.1080 -0.0022 0.0353 8989TIP3 H183541 11.421 4.384 9.582 0.5082 -1.0980 -1.8261 8989TIP3 H283542 11.518 4.487 9.530 -0.6128 3.3739 3.8646 8990TIP3 OH283543 5.415 6.252 10.640 0.1013 0.3912 0.3120 8990TIP3 H183544 5.407 6.212 10.727 0.3847 1.0128 0.6288 8990TIP3 H283545 5.508 6.267 10.629 0.2626 -1.2144 -0.8192 8991TIP3 OH283546 9.976 2.368 8.868 0.2087 -0.3692 0.4692 8991TIP3 H183547 9.959 2.462 8.869 -0.1268 -0.3181 -2.2220 8991TIP3 H283548 10.067 2.360 8.840 -0.8588 -0.7696 -3.4055 8992TIP3 OH283549 8.528 5.534 2.770 0.5705 -0.2691 0.5180 8992TIP3 H183550 8.543 5.534 2.865 -1.4954 4.1054 1.1059 8992TIP3 H283551 8.436 5.512 2.760 0.6184 -0.0721 -0.4284 8993TIP3 OH283552 2.833 11.055 12.462 -0.4461 -0.1557 -0.1796 8993TIP3 H183553 2.909 10.999 12.447 -0.1658 0.6333 -2.0583 8993TIP3 H283554 2.870 11.142 12.477 -0.9387 -0.0217 0.2790 8994TIP3 OH283555 9.782 0.933 1.177 0.0316 0.3816 -0.1152 8994TIP3 H183556 9.837 0.888 1.112 0.2678 0.2520 0.1707 8994TIP3 H283557 9.777 1.024 1.145 2.0942 0.9134 0.8937 8995TIP3 OH283558 11.080 1.012 2.092 -0.2599 0.3392 -0.2193 8995TIP3 H183559 11.021 1.079 2.057 0.8003 1.0735 -0.6448 8995TIP3 H283560 11.090 1.035 2.184 0.1641 0.8224 -0.3820 8996TIP3 OH283561 7.924 11.291 3.401 -0.1083 0.5098 0.1314 8996TIP3 H183562 7.896 11.220 3.342 -0.1898 0.6152 0.0406 8996TIP3 H283563 7.842 11.322 3.440 0.1132 -0.8536 1.8095 8997TIP3 OH283564 2.333 7.537 0.657 -0.1687 -0.8128 0.3137 8997TIP3 H183565 2.389 7.615 0.651 -0.3918 -0.6385 0.4680 8997TIP3 H283566 2.364 7.492 0.736 -2.0557 0.7464 2.0725 8998TIP3 OH283567 7.486 0.213 4.055 0.0497 0.2169 -0.0310 8998TIP3 H183568 7.447 0.204 4.142 -0.4436 0.4957 -0.2201 8998TIP3 H283569 7.435 0.154 3.999 1.2215 -0.9926 0.1248 8999TIP3 OH283570 3.825 10.908 0.741 -0.0594 0.6322 0.1961 8999TIP3 H183571 3.875 10.990 0.747 0.8488 0.0256 2.2025 8999TIP3 H283572 3.878 10.852 0.684 -0.9912 1.5913 -1.6828 9000TIP3 OH283573 1.422 1.178 9.035 0.4057 0.5914 -0.2146 9000TIP3 H183574 1.457 1.235 9.103 1.1071 0.3740 -0.3828 9000TIP3 H283575 1.499 1.137 8.996 -0.1013 -0.8079 0.1921 9001TIP3 OH283576 8.580 9.097 9.648 0.1163 0.2222 -0.0837 9001TIP3 H183577 8.578 9.012 9.693 3.5799 -0.0606 -0.2312 9001TIP3 H283578 8.598 9.076 9.557 0.1610 1.0852 -0.2798 9002TIP3 OH283579 5.333 10.735 11.399 0.1298 0.1119 0.5812 9002TIP3 H183580 5.342 10.701 11.488 -0.1347 0.1628 0.6309 9002TIP3 H283581 5.339 10.658 11.342 1.7730 0.2444 0.5372 9003TIP3 OH283582 2.036 0.447 0.777 0.3564 -0.2968 -0.4273 9003TIP3 H183583 1.971 0.458 0.708 -0.9115 0.0303 0.7759 9003TIP3 H283584 2.120 0.447 0.732 -0.3528 1.2723 -1.8269 9004TIP3 OH283585 10.305 10.081 11.632 0.6194 -0.2522 -0.1919 9004TIP3 H183586 10.283 10.045 11.718 0.8636 -1.6345 -0.6897 9004TIP3 H283587 10.222 10.086 11.585 0.0230 2.9677 0.9422 9005TIP3 OH283588 6.418 8.262 1.454 0.5326 -1.0039 0.2585 9005TIP3 H183589 6.457 8.349 1.448 -0.8187 -0.3247 0.9683 9005TIP3 H283590 6.442 8.230 1.540 0.2332 -0.9299 0.3712 9006TIP3 OH283591 9.249 0.123 12.366 0.2935 0.1111 -0.3852 9006TIP3 H183592 9.269 0.215 12.379 -0.6650 0.4687 -1.3238 9006TIP3 H283593 9.280 0.103 12.278 0.5204 -0.4750 -0.1807 9007TIP3 OH283594 2.443 0.867 12.317 -0.3155 0.4262 -0.1071 9007TIP3 H183595 2.372 0.885 12.378 0.0820 0.3324 0.3889 9007TIP3 H283596 2.522 0.894 12.363 0.0282 -0.0163 -0.4264 9008TIP3 OH283597 1.671 2.916 3.261 0.1164 -0.5489 0.2647 9008TIP3 H183598 1.646 2.835 3.216 -0.0737 -0.5724 0.4099 9008TIP3 H283599 1.708 2.971 3.192 0.5411 -0.8824 0.2235 9009TIP3 OH283600 0.746 10.625 3.755 0.3524 0.0434 -0.4014 9009TIP3 H183601 0.690 10.642 3.830 1.8212 -2.3624 1.4107 9009TIP3 H283602 0.804 10.700 3.750 -0.9666 1.0998 -0.3450 9010TIP3 OH283603 0.354 0.552 11.888 0.3255 0.4782 0.4893 9010TIP3 H183604 0.290 0.619 11.911 -0.0024 0.1546 0.5252 9010TIP3 H283605 0.380 0.573 11.799 1.8433 1.9384 1.2271 9011TIP3 OH283606 7.907 5.398 0.390 -0.1677 0.0579 0.2929 9011TIP3 H183607 7.858 5.344 0.328 -0.7010 -0.2912 1.0147 9011TIP3 H283608 7.851 5.405 0.467 0.2785 0.9029 0.5581 9012TIP3 OH283609 2.834 9.312 0.484 0.0025 0.2315 -0.0118 9012TIP3 H183610 2.778 9.389 0.492 -1.1078 -0.6944 1.6255 9012TIP3 H283611 2.834 9.291 0.390 -3.2125 -0.2980 0.0114 9013TIP3 OH283612 1.154 6.006 8.934 -0.1055 -0.4935 -0.2775 9013TIP3 H183613 1.227 5.944 8.936 -0.9176 -1.4715 -0.2882 9013TIP3 H283614 1.100 5.977 8.861 0.4271 1.3413 -1.4611 9014TIP3 OH283615 0.509 8.749 11.706 0.0211 -0.1395 0.1581 9014TIP3 H183616 0.489 8.822 11.765 -1.6049 -0.7556 0.4253 9014TIP3 H283617 0.435 8.689 11.717 -0.0549 -0.5237 -2.1142 9015TIP3 OH283618 3.117 11.525 2.476 0.7460 0.4724 -0.2976 9015TIP3 H183619 3.064 11.521 2.556 -0.8077 0.9208 -1.2496 9015TIP3 H283620 3.150 11.436 2.465 -1.2642 -0.3057 -0.5590 9016TIP3 OH283621 5.589 4.240 2.855 0.0523 0.0166 0.0154 9016TIP3 H183622 5.577 4.282 2.940 1.1203 -1.9676 1.2068 9016TIP3 H283623 5.506 4.194 2.840 1.4313 -3.6424 2.4234 9017TIP3 OH283624 2.946 10.180 10.084 -0.5204 0.1965 -0.4595 9017TIP3 H183625 2.869 10.163 10.138 -1.2925 1.3066 -1.1753 9017TIP3 H283626 2.920 10.251 10.026 0.6225 -0.3007 -1.6254 9018TIP3 OH283627 11.846 0.639 10.607 -0.0075 -0.0987 0.0376 9018TIP3 H183628 11.862 0.569 10.544 1.2703 -1.1283 1.4403 9018TIP3 H283629 11.901 0.712 10.577 -0.0405 -0.2839 -0.4848 9019TIP3 OH283630 3.759 5.745 1.125 0.0418 -0.2032 0.0616 9019TIP3 H183631 3.777 5.688 1.200 -0.1079 0.2807 0.4727 9019TIP3 H283632 3.832 5.731 1.065 -0.7051 -1.9313 -0.5256 9020TIP3 OH283633 7.358 11.113 0.111 -0.3651 -0.0141 0.6585 9020TIP3 H183634 7.382 11.090 0.021 -0.8123 -0.4400 0.6476 9020TIP3 H283635 7.399 11.199 0.125 -0.3609 0.0916 0.0215 9021TIP3 OH283636 10.007 7.271 9.088 0.3464 -0.2553 -0.3740 9021TIP3 H183637 9.945 7.327 9.135 0.7105 -1.4047 1.6067 9021TIP3 H283638 10.072 7.332 9.052 0.4272 0.6743 1.2376 9022TIP3 OH283639 11.527 5.440 9.374 0.1255 -0.9050 0.1408 9022TIP3 H183640 11.465 5.472 9.308 -1.9606 -1.1044 1.8775 9022TIP3 H283641 11.490 5.357 9.403 0.7446 -0.6205 1.8492 9023TIP3 OH283642 2.159 6.270 2.246 0.4793 0.1888 0.0769 9023TIP3 H183643 2.245 6.238 2.270 1.2180 1.8954 -0.1616 9023TIP3 H283644 2.153 6.256 2.151 1.2130 1.6065 -0.2023 9024TIP3 OH283645 9.747 7.285 4.298 -0.1178 -0.2316 -0.0445 9024TIP3 H183646 9.654 7.280 4.317 0.1729 -2.7999 1.1218 9024TIP3 H283647 9.774 7.194 4.284 2.3806 0.3242 0.6051 9025TIP3 OH283648 3.829 -0.002 3.629 -0.3317 0.1812 0.8077 9025TIP3 H183649 3.751 0.011 3.575 0.2194 0.4664 0.0552 9025TIP3 H283650 3.816 0.055 3.705 0.4959 2.6765 -0.7907 9026TIP3 OH283651 5.501 10.837 10.913 -0.4452 0.3026 0.6319 9026TIP3 H183652 5.528 10.908 10.856 0.4461 -0.8037 -0.3812 9026TIP3 H283653 5.481 10.879 10.997 1.4645 1.5935 0.5004 9027TIP3 OH283654 0.838 5.265 3.313 0.4035 -0.0594 0.0809 9027TIP3 H183655 0.910 5.224 3.361 -0.3699 -1.1286 0.3658 9027TIP3 H283656 0.820 5.345 3.362 0.7156 -0.3112 0.6184 9028TIP3 OH283657 11.060 1.413 11.407 0.0601 -0.2832 0.5635 9028TIP3 H183658 10.971 1.434 11.381 0.0989 -1.5561 -0.6928 9028TIP3 H283659 11.113 1.487 11.377 -0.3409 -0.2923 -0.1604 9029TIP3 OH283660 10.354 7.252 1.534 -0.6527 0.0829 0.0723 9029TIP3 H183661 10.386 7.326 1.585 -1.5082 1.4555 -1.3072 9029TIP3 H283662 10.334 7.288 1.448 -4.4272 -0.9143 0.3210 9030TIP3 OH283663 2.545 10.662 1.779 -0.3265 0.1486 -0.0317 9030TIP3 H183664 2.573 10.571 1.790 0.3233 -0.0733 -2.9061 9030TIP3 H283665 2.624 10.714 1.790 0.4765 -0.1231 -3.3757 9031TIP3 OH283666 1.789 5.636 11.111 0.3868 0.7347 -0.2984 9031TIP3 H183667 1.868 5.587 11.132 0.4726 0.5258 -1.0489 9031TIP3 H283668 1.818 5.701 11.046 0.1640 1.4196 0.2749 9032TIP3 OH283669 1.658 11.300 4.738 0.2140 0.3058 -0.1632 9032TIP3 H183670 1.750 11.282 4.759 0.3981 1.3222 -0.0732 9032TIP3 H283671 1.644 11.391 4.764 -0.6834 0.3255 -0.6574 9033TIP3 OH283672 10.052 3.774 9.122 0.2192 -0.5113 -0.1007 9033TIP3 H183673 10.071 3.861 9.156 3.3227 -1.4821 1.0455 9033TIP3 H283674 10.032 3.787 9.030 -1.7229 1.5683 0.5395 9034TIP3 OH283675 11.639 9.264 10.310 0.2634 -0.2875 0.3243 9034TIP3 H183676 11.596 9.179 10.309 1.4430 -0.9681 -3.1402 9034TIP3 H283677 11.731 9.245 10.327 0.1891 0.6134 2.0015 9035TIP3 OH283678 5.948 2.954 12.832 -0.9497 0.7042 0.7111 9035TIP3 H183679 5.967 2.891 12.902 0.9946 2.0341 1.4471 9035TIP3 H283680 5.890 2.906 12.772 1.4826 -2.2705 0.5296 9036TIP3 OH283681 6.491 9.546 9.933 0.6918 -0.4920 0.7141 9036TIP3 H183682 6.521 9.493 10.007 1.3244 0.2085 0.9774 9036TIP3 H283683 6.524 9.634 9.952 1.8891 -0.5370 -0.9697 9037TIP3 OH283684 7.655 7.930 8.100 -0.2864 0.2504 0.2976 9037TIP3 H183685 7.568 7.957 8.071 0.4306 -0.3545 -2.7326 9037TIP3 H283686 7.640 7.854 8.155 -1.6486 -0.2961 -0.7808 9038TIP3 OH283687 4.274 8.949 0.954 -0.0270 -0.5741 0.1417 9038TIP3 H183688 4.291 8.882 0.888 1.1427 -0.1753 0.0164 9038TIP3 H283689 4.312 8.914 1.035 1.3119 0.2562 -0.1007 9039TIP3 OH283690 3.677 5.536 8.893 -0.0406 -0.3547 0.1355 9039TIP3 H183691 3.718 5.454 8.921 1.3960 0.5405 0.7813 9039TIP3 H283692 3.732 5.568 8.822 0.3872 0.8418 0.9710 9040TIP3 OH283693 6.932 6.595 2.186 0.0060 0.5003 0.6097 9040TIP3 H183694 6.975 6.626 2.266 0.3685 -1.8284 1.3973 9040TIP3 H283695 6.943 6.500 2.189 -0.1329 0.3403 -2.1448 9041TIP3 OH283696 2.050 6.807 12.826 0.4931 0.3508 -0.4576 9041TIP3 H183697 2.029 6.755 12.749 -0.5806 1.5769 -1.0358 9041TIP3 H283698 2.143 6.788 12.843 0.9635 0.5714 -2.4797 9042TIP3 OH283699 11.532 11.349 0.258 -0.2241 0.3028 0.2969 9042TIP3 H183700 11.582 11.416 0.210 1.3424 0.8782 2.5511 9042TIP3 H283701 11.597 11.284 0.282 -0.4610 1.0124 3.2310 9043TIP3 OH283702 7.016 11.861 9.984 0.3287 -0.4851 -0.0815 9043TIP3 H183703 7.040 11.903 10.066 -0.1993 -1.7345 0.7371 9043TIP3 H283704 7.061 11.777 9.986 0.4102 -0.4775 -1.1292 9044TIP3 OH283705 9.520 8.538 0.671 0.0864 0.3216 0.4924 9044TIP3 H183706 9.561 8.560 0.754 -0.9772 -0.9088 1.3819 9044TIP3 H283707 9.426 8.547 0.688 -0.1737 -0.5139 -0.3956 9045TIP3 OH283708 6.572 6.795 3.567 0.3079 0.9697 0.1434 9045TIP3 H183709 6.644 6.739 3.540 -0.4850 -0.0289 0.0535 9045TIP3 H283710 6.549 6.845 3.488 0.0070 0.2918 -0.2041 9046TIP3 OH283711 4.709 1.049 2.669 0.5171 0.1726 0.3400 9046TIP3 H183712 4.708 1.077 2.761 1.1307 0.5831 0.2278 9046TIP3 H283713 4.736 0.957 2.674 -2.3427 -0.7325 0.7666 9047TIP3 OH283714 7.835 11.365 2.127 -0.1585 -0.4221 -0.4879 9047TIP3 H183715 7.751 11.331 2.159 -0.3370 0.5096 0.0782 9047TIP3 H283716 7.850 11.319 2.044 0.4050 -3.0424 0.9828 9048TIP3 OH283717 0.895 8.745 1.312 -0.1428 -0.1192 0.4516 9048TIP3 H183718 0.898 8.804 1.236 -1.6440 -1.6825 -0.9270 9048TIP3 H283719 0.944 8.668 1.285 -0.3810 -0.5511 1.2113 9049TIP3 OH283720 0.149 3.068 4.489 0.6947 0.7579 0.5254 9049TIP3 H183721 0.142 3.041 4.581 -3.2402 -0.8152 -0.0192 9049TIP3 H283722 0.114 3.157 4.488 -2.3594 -0.2969 0.3529 9050TIP3 OH283723 3.763 2.646 2.561 0.2332 -0.5160 -0.3708 9050TIP3 H183724 3.738 2.567 2.609 -0.6034 0.1785 0.3740 9050TIP3 H283725 3.859 2.647 2.565 0.2384 -1.3101 -0.1001 9051TIP3 OH283726 6.447 2.483 3.953 0.1769 0.4412 -0.0273 9051TIP3 H183727 6.527 2.439 3.924 1.4629 3.4800 -1.5500 9051TIP3 H283728 6.474 2.538 4.026 -1.3166 -0.8686 1.6173 9052TIP3 OH283729 9.768 3.136 2.167 0.3754 0.7176 -0.1284 9052TIP3 H183730 9.713 3.136 2.088 0.2341 0.6211 -0.0296 9052TIP3 H283731 9.846 3.086 2.142 0.4254 0.8640 -0.2724 9053TIP3 OH283732 11.535 2.967 2.187 -0.2795 0.7411 -0.6011 9053TIP3 H183733 11.470 2.967 2.118 -0.0936 1.2025 -0.7851 9053TIP3 H283734 11.487 2.944 2.266 -0.5351 0.4415 -0.8452 9054TIP3 OH283735 5.972 8.516 12.906 0.0734 -0.3633 0.1080 9054TIP3 H183736 5.914 8.482 12.975 -0.2973 1.8638 0.9653 9054TIP3 H283737 5.934 8.483 12.825 -2.6863 1.2702 0.6100 9055TIP3 OH283738 0.408 2.381 10.807 0.1400 0.3552 -0.7579 9055TIP3 H183739 0.343 2.432 10.759 0.1041 0.7301 -0.3149 9055TIP3 H283740 0.357 2.335 10.875 0.2998 0.4569 -0.5676 9056TIP3 OH283741 6.295 7.535 9.382 0.3147 -0.2205 0.7595 9056TIP3 H183742 6.286 7.553 9.476 -0.6541 1.4348 0.4039 9056TIP3 H283743 6.389 7.524 9.369 0.4524 -0.5872 1.9386 9057TIP3 OH283744 0.443 10.900 10.421 0.1040 -0.0462 -0.3674 9057TIP3 H183745 0.401 10.973 10.375 -0.8312 0.1879 0.8153 9057TIP3 H283746 0.503 10.941 10.482 1.6925 -0.3747 -1.6454 9058TIP3 OH283747 3.262 2.054 3.775 -0.3096 0.4976 0.0105 9058TIP3 H183748 3.208 2.092 3.707 2.1250 2.0643 -1.1947 9058TIP3 H283749 3.273 2.124 3.840 0.0554 0.1307 0.3581 9059TIP3 OH283750 0.559 11.352 0.275 -0.3304 -0.0890 0.5182 9059TIP3 H183751 0.642 11.370 0.319 0.2823 1.4853 -1.1233 9059TIP3 H283752 0.501 11.321 0.344 1.5991 -1.2236 1.7198 9060TIP3 OH283753 2.249 4.681 0.047 -0.3209 -0.6353 -0.1308 9060TIP3 H183754 2.202 4.625 0.110 -0.7066 -0.6883 -0.4617 9060TIP3 H283755 2.235 4.770 0.078 1.5268 -0.7651 1.2534 9061TIP3 OH283756 0.892 11.569 3.294 0.5084 -0.6205 -0.0790 9061TIP3 H183757 0.849 11.498 3.342 1.5039 -0.5189 0.9982 9061TIP3 H283758 0.828 11.595 3.228 -1.0458 -0.5755 1.3695 9062TIP3 OH283759 7.159 11.186 2.463 -0.0885 0.0682 -0.1601 9062TIP3 H183760 7.098 11.236 2.517 0.9085 1.4561 -0.2272 9062TIP3 H283761 7.108 11.114 2.427 -2.0056 1.8266 -1.1606 9063TIP3 OH283762 10.795 5.637 3.682 0.2620 0.9281 0.2985 9063TIP3 H183763 10.759 5.615 3.768 -1.1750 -0.3322 -0.5735 9063TIP3 H283764 10.860 5.569 3.666 -2.0753 -1.1577 -1.1124 9064TIP3 OH283765 5.538 10.124 0.427 -0.4568 -0.1692 0.1510 9064TIP3 H183766 5.515 10.098 0.338 -1.0365 -3.1716 1.0683 9064TIP3 H283767 5.479 10.073 0.483 -0.1921 1.7073 2.3036 9065TIP3 OH283768 1.602 5.167 2.556 0.5437 -0.0198 -1.2321 9065TIP3 H183769 1.554 5.195 2.634 -0.9104 -2.2048 -1.2413 9065TIP3 H283770 1.562 5.217 2.484 -0.2056 -0.1686 -0.9361 9066TIP3 OH283771 8.735 11.683 2.357 0.6057 0.0404 -0.2610 9066TIP3 H183772 8.705 11.620 2.292 0.5010 -0.2370 0.0529 9066TIP3 H283773 8.830 11.689 2.343 0.3404 1.5182 -1.7850 9067TIP3 OH283774 11.779 11.331 11.366 -0.5953 -0.0684 -0.0502 9067TIP3 H183775 11.796 11.276 11.289 -0.9387 1.6845 -1.4466 9067TIP3 H283776 11.684 11.328 11.377 -0.7001 0.8472 -0.6269 9068TIP3 OH283777 9.919 2.307 2.270 -0.8267 0.2855 -0.0441 9068TIP3 H183778 9.833 2.275 2.296 -1.3970 0.6023 -1.4447 9068TIP3 H283779 9.902 2.396 2.238 -0.3896 -0.4152 -2.4235 9069TIP3 OH283780 11.431 3.730 2.634 -0.0804 0.1742 0.0564 9069TIP3 H183781 11.401 3.720 2.725 -0.1482 2.1458 0.2964 9069TIP3 H283782 11.431 3.641 2.599 -3.0798 -0.3262 1.0202 9070TIP3 OH283783 10.682 9.106 1.939 -0.8601 -0.7707 0.2064 9070TIP3 H183784 10.687 9.104 1.844 -2.0095 1.3708 0.0332 9070TIP3 H283785 10.598 9.065 1.960 -1.2427 -0.0134 0.1833 9071TIP3 OH283786 7.145 0.631 10.303 0.0912 -0.0510 0.3952 9071TIP3 H183787 7.229 0.659 10.338 -0.9570 0.4193 2.7596 9071TIP3 H283788 7.086 0.634 10.378 -1.6352 -2.1241 -0.7621 9072TIP3 OH283789 4.102 1.125 12.402 0.4260 0.5268 0.8627 9072TIP3 H183790 4.063 1.052 12.450 1.1579 -0.5810 -0.1820 9072TIP3 H283791 4.094 1.200 12.462 -1.1634 -0.1753 1.5984 9073TIP3 OH283792 1.960 6.330 0.349 0.3185 -0.3913 -0.0059 9073TIP3 H183793 1.973 6.362 0.260 -2.1320 0.8744 0.0154 9073TIP3 H283794 1.898 6.258 0.340 -2.4262 1.7235 0.8594 9074TIP3 OH283795 9.805 3.381 2.332 0.1450 0.3639 -0.2882 9074TIP3 H183796 9.813 3.291 2.299 1.5680 0.6361 -0.7610 9074TIP3 H283797 9.733 3.377 2.396 1.1962 -1.4661 0.8782 9075TIP3 OH283798 5.314 1.543 8.071 0.4265 0.3173 -0.3260 9075TIP3 H183799 5.221 1.532 8.091 0.6187 0.8061 0.9235 9075TIP3 H283800 5.347 1.453 8.060 -0.2775 0.1573 -1.3175 9076TIP3 OH283801 10.907 0.408 1.341 -0.0020 -0.0889 0.2505 9076TIP3 H183802 10.853 0.367 1.273 0.4614 1.3326 -1.0265 9076TIP3 H283803 10.845 0.454 1.396 -0.2360 0.2830 -0.3138 9077TIP3 OH283804 7.915 3.144 9.458 0.3971 0.5039 -0.3385 9077TIP3 H183805 7.922 3.177 9.548 -1.2969 1.6273 -0.5814 9077TIP3 H283806 7.824 3.116 9.450 0.1298 1.7167 -2.1023 9078TIP3 OH283807 7.646 1.756 4.229 -0.1250 0.5413 0.3483 9078TIP3 H183808 7.630 1.664 4.246 0.0050 0.3561 -0.4905 9078TIP3 H283809 7.561 1.792 4.205 0.0334 0.3558 -0.5401 9079TIP3 OH283810 6.134 10.788 1.700 0.0491 -0.2894 0.5935 9079TIP3 H183811 6.150 10.835 1.781 1.1007 -1.4886 1.1336 9079TIP3 H283812 6.221 10.779 1.660 0.0679 -2.4579 0.9576 9080TIP3 OH283813 6.769 9.022 1.064 0.1279 -0.5222 0.2747 9080TIP3 H183814 6.719 8.978 1.133 0.9130 0.0473 1.2346 9080TIP3 H283815 6.850 9.049 1.106 -0.1688 1.5357 -0.3354 9081TIP3 OH283816 4.460 6.346 8.315 0.0865 0.3031 -0.7700 9081TIP3 H183817 4.427 6.370 8.229 -0.1158 1.8240 -0.3020 9081TIP3 H283818 4.431 6.417 8.373 -0.2196 -0.9111 0.6610 9082TIP3 OH283819 5.524 11.028 2.938 -0.6806 -0.1347 -0.6749 9082TIP3 H183820 5.568 11.003 3.019 -3.5588 -0.2840 1.0047 9082TIP3 H283821 5.503 10.945 2.895 -1.1569 -0.1754 -0.3741 9083TIP3 OH283822 6.738 6.373 0.672 -0.3034 0.0749 -0.0031 9083TIP3 H183823 6.814 6.332 0.631 0.0235 0.1764 0.5046 9083TIP3 H283824 6.772 6.419 0.748 -1.2820 -2.8395 2.4112 9084TIP3 OH283825 3.746 5.606 9.910 -0.2013 0.1871 0.0426 9084TIP3 H183826 3.700 5.680 9.949 -0.6038 1.0675 -1.9657 9084TIP3 H283827 3.679 5.538 9.901 -0.2090 0.1372 0.4748 9085TIP3 OH283828 0.031 9.746 11.495 0.6120 0.0224 -0.2164 9085TIP3 H183829 -0.044 9.781 11.447 -0.1568 -1.2316 0.0233 9085TIP3 H283830 0.091 9.715 11.426 0.7241 0.6347 -0.4000 9086TIP3 OH283831 9.270 1.592 3.684 -0.5709 -0.1263 0.6282 9086TIP3 H183832 9.302 1.508 3.718 -0.2553 0.1202 0.9490 9086TIP3 H283833 9.300 1.657 3.748 1.9778 0.6464 -1.1972 9087TIP3 OH283834 1.233 8.890 1.600 -0.4667 0.0435 0.0855 9087TIP3 H183835 1.236 8.884 1.505 2.1791 -0.8254 0.1385 9087TIP3 H283836 1.248 8.982 1.619 -0.3540 0.1173 -0.3561 9088TIP3 OH283837 11.000 4.542 3.088 0.1187 -0.0163 -0.1698 9088TIP3 H183838 10.919 4.520 3.042 0.6967 -0.9905 -0.7616 9088TIP3 H283839 11.019 4.632 3.061 -0.8797 0.3015 0.1623 9089TIP3 OH283840 5.250 10.189 0.271 -0.6425 -0.5234 0.2944 9089TIP3 H183841 5.236 10.122 0.338 -4.5757 0.2183 0.4165 9089TIP3 H283842 5.167 10.195 0.225 1.0981 0.8724 -3.0160 9090TIP3 OH283843 4.807 8.273 12.638 0.1781 -0.0753 -0.3437 9090TIP3 H183844 4.864 8.200 12.612 -0.1631 -0.1375 -0.9402 9090TIP3 H283845 4.757 8.240 12.712 1.3605 0.1899 0.6023 9091TIP3 OH283846 0.163 11.537 1.483 0.8499 -0.0881 0.0170 9091TIP3 H183847 0.125 11.521 1.569 3.0279 -0.9267 0.9028 9091TIP3 H283848 0.125 11.470 1.426 -2.0913 1.6403 -0.2696 9092TIP3 OH283849 7.560 11.048 1.019 -0.5491 0.8167 -0.4812 9092TIP3 H183850 7.605 11.131 1.038 -1.4200 0.5444 3.4887 9092TIP3 H283851 7.629 10.991 0.985 1.5635 1.3196 2.5886 9093TIP3 OH283852 11.686 3.727 0.829 0.4387 0.2071 -0.3034 9093TIP3 H183853 11.679 3.820 0.806 -1.6010 0.3054 0.4949 9093TIP3 H283854 11.607 3.709 0.881 1.5553 -1.6123 0.8722 9094TIP3 OH283855 6.827 10.654 12.783 -0.2541 0.1206 0.6950 9094TIP3 H183856 6.892 10.703 12.833 0.4485 -0.1141 0.0281 9094TIP3 H283857 6.796 10.586 12.842 0.7314 -0.2989 0.7369 9095TIP3 OH283858 7.567 2.474 2.357 0.8119 0.3403 0.0547 9095TIP3 H183859 7.656 2.454 2.330 0.7716 0.2238 0.0059 9095TIP3 H283860 7.518 2.393 2.340 0.9768 -0.0598 1.3259 9096TIP3 OH283861 10.319 11.869 4.402 -0.2496 -0.2764 0.3759 9096TIP3 H183862 10.414 11.865 4.389 -0.4250 -1.0854 -0.8348 9096TIP3 H283863 10.306 11.837 4.491 0.7323 1.6405 1.2759 9097TIP3 OH283864 2.247 2.383 8.388 0.3245 0.4767 0.4478 9097TIP3 H183865 2.317 2.317 8.391 0.6299 0.6516 -1.5050 9097TIP3 H283866 2.185 2.349 8.323 -0.3244 1.3422 0.6026 9098TIP3 OH283867 8.676 2.275 11.299 -0.2542 0.1284 0.2007 9098TIP3 H183868 8.673 2.303 11.391 0.8050 2.3111 -0.3833 9098TIP3 H283869 8.613 2.332 11.255 -0.2333 -0.4362 -0.5664 9099TIP3 OH283870 9.151 2.998 0.314 0.0172 0.9705 0.8029 9099TIP3 H183871 9.196 3.004 0.229 -3.9379 0.7696 -1.5919 9099TIP3 H283872 9.164 2.908 0.342 0.5131 0.7252 -0.1759 9100TIP3 OH283873 10.575 5.691 4.692 -0.4708 0.0316 -0.2223 9100TIP3 H183874 10.606 5.614 4.738 0.5240 1.5533 1.7858 9100TIP3 H283875 10.489 5.666 4.659 -0.7899 -1.4816 1.6027 9101TIP3 OH283876 4.453 11.115 11.171 0.1820 0.0632 -0.1192 9101TIP3 H183877 4.464 11.202 11.132 0.5660 -0.5882 -1.5278 9101TIP3 H283878 4.542 11.090 11.197 -0.1585 0.7869 1.9287 9102TIP3 OH283879 1.059 2.310 12.863 -0.0191 -0.6732 -0.2660 9102TIP3 H183880 1.085 2.321 12.772 -1.9691 -0.7839 -0.8712 9102TIP3 H283881 1.093 2.224 12.888 0.1220 -0.8435 -1.0295 9103TIP3 OH283882 2.364 5.462 9.704 -0.2301 0.3462 -0.0016 9103TIP3 H183883 2.369 5.468 9.800 1.1061 2.0506 -0.1328 9103TIP3 H283884 2.274 5.435 9.687 -0.9617 1.4911 1.6934 9104TIP3 OH283885 5.262 9.482 12.298 -0.2484 0.1677 -0.2382 9104TIP3 H183886 5.339 9.532 12.272 -0.2856 0.0190 -0.6428 9104TIP3 H283887 5.243 9.511 12.388 0.4382 0.0062 -0.0402 9105TIP3 OH283888 1.267 10.687 11.245 0.1577 0.2031 0.1900 9105TIP3 H183889 1.211 10.716 11.173 2.4610 0.4532 -1.6334 9105TIP3 H283890 1.296 10.599 11.219 1.0743 0.3203 0.7607 9106TIP3 OH283891 1.433 8.531 2.029 0.0408 0.0399 -0.1175 9106TIP3 H183892 1.441 8.620 2.063 1.1519 -0.7982 1.9613 9106TIP3 H283893 1.373 8.488 2.089 0.7011 -1.0229 -0.2026 9107TIP3 OH283894 4.773 7.684 9.312 0.6461 -0.7149 -0.9152 9107TIP3 H183895 4.702 7.622 9.333 0.6751 -0.2270 0.6973 9107TIP3 H283896 4.833 7.678 9.386 1.5011 0.0409 -1.5302 9108TIP3 OH283897 5.308 4.854 8.948 -0.2222 -0.2651 0.0944 9108TIP3 H183898 5.283 4.946 8.941 -0.4995 -0.3652 -0.2741 9108TIP3 H283899 5.314 4.825 8.857 2.0148 -0.0396 0.1099 9109TIP3 OH283900 1.487 5.693 12.973 0.2508 0.7172 0.3520 9109TIP3 H183901 1.408 5.726 13.014 -0.0140 3.1082 -1.7918 9109TIP3 H283902 1.559 5.731 13.024 -0.0666 2.6427 -0.5482 9110TIP3 OH283903 1.335 3.145 2.393 0.5668 -0.1903 -0.1958 9110TIP3 H183904 1.402 3.082 2.420 -0.9049 -1.4580 0.5940 9110TIP3 H283905 1.311 3.190 2.474 1.1778 1.0357 -0.6558 9111TIP3 OH283906 8.539 2.491 10.735 -0.0239 0.7948 0.0778 9111TIP3 H183907 8.622 2.449 10.715 -0.7082 -0.9405 0.7370 9111TIP3 H283908 8.479 2.460 10.667 -0.6010 0.4954 0.7075 9112TIP3 OH283909 3.478 10.452 9.440 -0.2090 0.2099 0.9526 9112TIP3 H183910 3.395 10.492 9.413 -0.0545 -0.1307 -0.0424 9112TIP3 H283911 3.481 10.467 9.535 -1.7055 -0.3225 1.1196 9113TIP3 OH283912 9.304 3.451 10.712 0.5030 0.5894 0.2904 9113TIP3 H183913 9.312 3.374 10.769 0.6685 1.0053 0.8349 9113TIP3 H283914 9.386 3.453 10.663 0.5003 0.4243 0.2774 9114TIP3 OH283915 10.315 8.439 9.430 -0.3099 0.5027 0.3270 9114TIP3 H183916 10.393 8.385 9.423 -0.5739 -0.3535 2.8115 9114TIP3 H283917 10.347 8.523 9.464 -0.2979 0.6952 -0.1575 9115TIP3 OH283918 4.414 11.211 4.514 -0.2920 -0.4272 0.5903 9115TIP3 H183919 4.338 11.239 4.564 0.7310 -0.8487 2.4673 9115TIP3 H283920 4.454 11.292 4.482 -0.9364 -0.1508 0.4730 9116TIP3 OH283921 0.119 4.764 10.871 -0.2406 -0.4795 0.9660 9116TIP3 H183922 0.076 4.709 10.806 1.8732 -1.3771 0.2697 9116TIP3 H283923 0.047 4.795 10.927 -1.7345 -2.2059 0.1044 9117TIP3 OH283924 8.190 2.774 0.946 -0.3302 -0.0387 -0.7045 9117TIP3 H183925 8.128 2.820 0.889 -0.4288 -0.5225 -0.9944 9117TIP3 H283926 8.163 2.798 1.035 -0.9952 -0.3056 -0.8230 9118TIP3 OH283927 2.421 8.145 11.055 -0.2339 0.1546 0.1156 9118TIP3 H183928 2.341 8.098 11.079 -1.7316 2.8526 0.8254 9118TIP3 H283929 2.475 8.141 11.134 -0.5676 0.0994 0.3424 9119TIP3 OH283930 10.165 0.131 4.231 0.1329 -0.0543 0.2600 9119TIP3 H183931 10.213 0.145 4.149 0.9059 0.3170 0.7590 9119TIP3 H283932 10.231 0.095 4.291 -0.1136 0.8088 1.0732 9120TIP3 OH283933 7.474 3.181 11.156 0.2008 -0.2785 0.7511 9120TIP3 H183934 7.381 3.197 11.174 0.1006 -0.2977 0.2451 9120TIP3 H283935 7.509 3.152 11.241 0.0234 0.9142 1.2574 9121TIP3 OH283936 0.589 5.778 1.417 -0.5546 -0.2590 -0.4507 9121TIP3 H183937 0.516 5.756 1.360 0.0554 -0.1462 -1.2989 9121TIP3 H283938 0.549 5.824 1.491 -1.1607 1.5048 -1.8137 9122TIP3 OH283939 9.840 1.653 1.316 0.4258 -0.3625 -0.5920 9122TIP3 H183940 9.905 1.591 1.281 0.8181 -0.2644 -0.0504 9122TIP3 H283941 9.810 1.701 1.239 -0.0288 -1.3525 -1.0495 9123TIP3 OH283942 9.764 2.256 0.178 -0.1589 -0.1639 -0.1234 9123TIP3 H183943 9.736 2.207 0.101 0.9305 2.3552 -2.2687 9123TIP3 H283944 9.820 2.325 0.144 1.7809 0.0791 3.1427 9124TIP3 OH283945 7.883 3.415 0.584 -0.5221 0.2407 0.0765 9124TIP3 H183946 7.836 3.493 0.613 -0.0632 -0.3199 2.5238 9124TIP3 H283947 7.975 3.434 0.601 -0.1859 -0.1180 -1.1872 9125TIP3 OH283948 2.737 9.342 4.034 -0.5873 0.5492 0.4583 9125TIP3 H183949 2.752 9.250 4.056 -1.8909 0.3927 0.7906 9125TIP3 H283950 2.804 9.363 3.968 1.6811 0.2392 2.5206 9126TIP3 OH283951 1.285 1.254 0.809 0.5746 -0.0358 0.3383 9126TIP3 H183952 1.313 1.336 0.850 1.1097 -0.6756 1.3023 9126TIP3 H283953 1.312 1.186 0.871 0.4274 -0.9664 -0.5934 9127TIP3 OH283954 10.353 4.922 10.333 0.1718 0.2018 -0.0346 9127TIP3 H183955 10.270 4.906 10.289 -1.8468 2.4516 2.5451 9127TIP3 H283956 10.340 4.888 10.422 1.3626 2.0092 0.8998 9128TIP3 OH283957 11.550 0.730 4.645 0.6354 -0.1778 0.3680 9128TIP3 H183958 11.517 0.803 4.593 -0.4140 -0.9815 -0.1268 9128TIP3 H283959 11.644 0.727 4.625 0.3202 -0.2390 -1.2095 9129TIP3 OH283960 2.915 5.844 3.210 0.1438 0.2888 0.2985 9129TIP3 H183961 2.915 5.764 3.263 -1.1130 -0.3176 -0.5912 9129TIP3 H283962 2.966 5.822 3.132 -0.9012 0.0871 -0.3328 9130TIP3 OH283963 5.291 6.332 9.800 0.5652 -0.0149 0.1535 9130TIP3 H183964 5.306 6.404 9.739 2.2939 -0.7182 -0.2962 9130TIP3 H283965 5.324 6.255 9.754 -2.2631 -1.3627 0.1398 9131TIP3 OH283966 2.562 9.123 9.341 0.1871 0.4434 0.2736 9131TIP3 H183967 2.632 9.060 9.362 0.2025 0.8829 1.6064 9131TIP3 H283968 2.604 9.187 9.283 0.6269 0.1863 0.3034 9132TIP3 OH283969 0.506 0.452 2.936 -0.2733 -0.0183 0.4834 9132TIP3 H183970 0.455 0.503 2.998 -0.2912 -0.0076 0.4598 9132TIP3 H283971 0.565 0.516 2.896 0.3835 -0.1891 1.1578 9133TIP3 OH283972 4.044 8.656 12.365 -0.4139 -0.1929 0.3399 9133TIP3 H183973 4.138 8.642 12.359 -0.0307 2.3903 -1.0402 9133TIP3 H283974 4.014 8.658 12.274 -1.2890 1.8044 0.6338 9134TIP3 OH283975 10.435 10.144 4.829 -0.4262 -0.5911 -0.2463 9134TIP3 H183976 10.524 10.168 4.805 -0.4742 -2.0108 -2.0485 9134TIP3 H283977 10.422 10.183 4.916 1.2803 1.1932 -0.7222 9135TIP3 OH283978 3.005 2.057 10.929 0.4641 0.0548 0.1100 9135TIP3 H183979 3.024 2.140 10.885 1.7718 0.2802 1.0236 9135TIP3 H283980 3.091 2.024 10.955 -0.1917 -0.5228 1.6682 9136TIP3 OH283981 3.275 4.962 2.195 -0.1608 -0.5408 0.5033 9136TIP3 H183982 3.282 4.868 2.211 -0.0664 -0.8115 -1.0222 9136TIP3 H283983 3.181 4.979 2.194 -0.1762 -0.5807 0.8972 9137TIP3 OH283984 10.861 0.962 10.644 0.0351 -0.3630 0.1173 9137TIP3 H183985 10.817 1.040 10.611 0.4422 -0.5728 -0.9523 9137TIP3 H283986 10.935 0.950 10.585 0.6286 -0.9141 0.9518 9138TIP3 OH283987 11.449 3.395 4.139 0.2876 0.3704 0.2606 9138TIP3 H183988 11.491 3.332 4.197 0.0386 0.5397 0.6262 9138TIP3 H283989 11.357 3.392 4.164 -0.1563 -0.8652 -1.3043 9139TIP3 OH283990 11.634 9.695 12.224 0.9272 -0.0660 -0.2317 9139TIP3 H183991 11.631 9.754 12.299 -0.8975 -0.7569 0.2843 9139TIP3 H283992 11.587 9.741 12.155 -0.0038 -0.6576 -0.0045 9140TIP3 OH283993 9.335 2.925 3.498 -0.4618 -0.5980 0.1184 9140TIP3 H183994 9.357 2.990 3.565 -0.5705 -1.7157 1.2847 9140TIP3 H283995 9.404 2.934 3.433 0.0183 0.0820 0.6990 9141TIP3 OH283996 11.169 3.768 1.317 0.0368 0.1738 0.0425 9141TIP3 H183997 11.106 3.697 1.304 -0.8363 0.9642 -0.0968 9141TIP3 H283998 11.116 3.847 1.324 0.9000 0.6510 1.6794 9142TIP3 OH283999 7.352 5.616 0.376 0.0912 0.0313 0.7144 9142TIP3 H184000 7.314 5.648 0.294 -0.0235 -0.4216 0.5892 9142TIP3 H284001 7.307 5.533 0.393 -1.0242 0.8729 2.0724 9143TIP3 OH284002 7.586 8.303 10.775 0.2750 -0.2456 0.1247 9143TIP3 H184003 7.612 8.299 10.867 -0.8108 1.4259 0.5369 9143TIP3 H284004 7.518 8.236 10.766 -0.4219 0.3516 0.8387 9144TIP3 OH284005 10.530 9.619 9.801 0.5176 0.4665 -0.0085 9144TIP3 H184006 10.501 9.699 9.757 -1.3353 -0.0001 0.2531 9144TIP3 H284007 10.448 9.574 9.824 1.4718 -2.4640 -1.8251 9145TIP3 OH284008 0.690 10.307 0.072 -0.0451 -0.6504 -0.3828 9145TIP3 H184009 0.666 10.214 0.074 -1.3945 -0.3474 -1.1726 9145TIP3 H284010 0.638 10.347 0.141 0.6696 -0.4936 0.0744 9146TIP3 OH284011 2.306 1.522 0.914 0.0692 0.1168 0.0538 9146TIP3 H184012 2.264 1.506 0.829 0.4259 0.4145 -0.1856 9146TIP3 H284013 2.301 1.617 0.925 -0.9374 -0.0207 0.8753 9147TIP3 OH284014 1.286 1.044 10.670 -0.6256 -0.1268 0.1434 9147TIP3 H184015 1.295 0.969 10.610 -1.7411 0.1657 -0.4214 9147TIP3 H284016 1.296 1.121 10.614 -0.6916 0.1471 0.5064 9148TIP3 OH284017 10.256 1.212 13.002 -0.2562 -0.5939 -0.2244 9148TIP3 H184018 10.217 1.132 13.036 1.6419 -0.6794 2.0229 9148TIP3 H284019 10.342 1.186 12.970 0.1156 0.4428 -0.1128 9149TIP3 OH284020 4.471 2.524 8.184 -0.5045 -0.1589 -0.6987 9149TIP3 H184021 4.452 2.541 8.091 0.7460 -0.2556 -0.9883 9149TIP3 H284022 4.500 2.609 8.218 0.0741 -0.3671 -0.6673 9150TIP3 OH284023 1.729 7.710 5.010 0.0531 0.1715 0.0068 9150TIP3 H184024 1.662 7.753 4.957 -0.1819 -0.6035 -0.3500 9150TIP3 H284025 1.810 7.755 4.989 -0.1786 0.4084 -0.3908 9151TIP3 OH284026 4.744 7.962 1.341 -0.1961 0.0529 0.0997 9151TIP3 H184027 4.784 7.885 1.302 -0.4286 1.2533 -2.7056 9151TIP3 H284028 4.815 8.025 1.348 -0.4746 0.3558 0.2400 9152TIP3 OH284029 8.658 7.595 11.441 0.0410 0.3838 0.0934 9152TIP3 H184030 8.692 7.685 11.444 1.1076 -0.0152 0.1303 9152TIP3 H284031 8.734 7.539 11.455 -0.6844 -0.5319 0.5161 9153TIP3 OH284032 11.036 8.208 1.220 0.1889 0.4000 -0.0458 9153TIP3 H184033 11.111 8.169 1.176 0.3472 -0.3104 0.8327 9153TIP3 H284034 10.986 8.133 1.254 0.4041 0.9282 1.5229 9154TIP3 OH284035 11.338 5.913 8.884 -0.7791 -0.2634 -0.1621 9154TIP3 H184036 11.265 5.966 8.852 -1.8549 -1.5649 0.0128 9154TIP3 H284037 11.317 5.824 8.854 -0.7343 -1.1732 2.2736 9155TIP3 OH284038 4.868 11.850 12.595 -0.0359 -0.2834 -0.2852 9155TIP3 H184039 4.936 11.914 12.575 0.1890 -0.5457 -0.3602 9155TIP3 H284040 4.819 11.840 12.514 0.1839 -0.5119 -0.3910 9156TIP3 OH284041 8.968 0.496 12.244 0.4916 0.0754 -0.2787 9156TIP3 H184042 8.933 0.547 12.171 -2.8142 -0.9618 0.4218 9156TIP3 H284043 8.999 0.562 12.306 0.7846 1.0537 -1.4282 9157TIP3 OH284044 3.174 6.424 3.394 0.2934 -0.0077 -0.1220 9157TIP3 H184045 3.230 6.365 3.343 -0.2739 0.5179 -1.4220 9157TIP3 H284046 3.233 6.490 3.430 1.0417 -1.6836 1.9241 9158TIP3 OH284047 9.328 3.568 7.931 -0.1219 0.0025 -0.2138 9158TIP3 H184048 9.333 3.491 7.873 2.9131 0.1516 -0.3419 9158TIP3 H284049 9.294 3.638 7.875 -0.2563 -0.5925 -0.8965 9159TIP3 OH284050 8.696 10.410 0.338 0.6400 0.0536 0.0610 9159TIP3 H184051 8.635 10.398 0.266 -0.8711 -0.5316 1.3729 9159TIP3 H284052 8.750 10.484 0.312 -1.4220 1.3792 -0.6752 9160TIP3 OH284053 6.800 8.307 1.201 -0.5090 -0.3922 0.2759 9160TIP3 H184054 6.835 8.310 1.290 0.9733 0.0342 -0.2919 9160TIP3 H284055 6.809 8.396 1.168 -0.8296 -0.5923 -0.3820 9161TIP3 OH284056 2.643 0.420 2.969 0.2930 0.2151 -0.0280 9161TIP3 H184057 2.692 0.347 2.931 -0.6338 0.4521 -1.7875 9161TIP3 H284058 2.611 0.386 3.052 2.0753 -0.4699 0.4202 9162TIP3 OH284059 0.755 8.973 9.265 0.3285 0.0975 -0.4780 9162TIP3 H184060 0.737 8.887 9.302 0.3593 -0.0105 -0.7136 9162TIP3 H284061 0.718 8.970 9.177 -0.4389 0.6220 -0.1821 9163TIP3 OH284062 8.993 3.892 11.708 -0.2134 0.0152 -0.5108 9163TIP3 H184063 9.007 3.853 11.622 -1.7468 -1.2004 -0.2621 9163TIP3 H284064 8.899 3.906 11.713 -0.0907 0.5600 0.7651 9164TIP3 OH284065 7.391 7.873 0.556 -0.0263 0.0715 -0.3586 9164TIP3 H184066 7.470 7.854 0.607 -0.5013 0.5564 0.5831 9164TIP3 H284067 7.323 7.821 0.599 -0.5406 0.8885 -0.1657 9165TIP3 OH284068 9.570 6.603 8.915 0.5593 0.1055 0.0770 9165TIP3 H184069 9.519 6.606 8.834 -0.1872 0.7255 0.5488 9165TIP3 H284070 9.584 6.695 8.939 -0.9550 -0.0114 1.6713 9166TIP3 OH284071 5.602 0.712 11.109 -0.1704 0.1872 0.2217 9166TIP3 H184072 5.589 0.618 11.108 0.9612 -0.0446 -2.5175 9166TIP3 H284073 5.522 0.748 11.147 -2.1542 -1.7650 -1.8035 9167TIP3 OH284074 5.274 4.388 0.189 0.2197 -0.0171 -0.0803 9167TIP3 H184075 5.183 4.363 0.204 -0.1159 -0.6987 -2.7885 9167TIP3 H284076 5.324 4.328 0.246 -0.9476 -0.8156 0.1509 9168TIP3 OH284077 3.925 8.609 8.714 -0.2176 0.7069 -0.1131 9168TIP3 H184078 3.885 8.536 8.761 2.6941 -0.1683 1.2431 9168TIP3 H284079 3.918 8.683 8.774 0.2855 0.5116 0.1952 9169TIP3 OH284080 9.880 10.839 9.862 -0.1594 1.2718 -0.2655 9169TIP3 H184081 9.951 10.850 9.799 0.2745 -0.7478 -0.1926 9169TIP3 H284082 9.906 10.764 9.915 -1.1188 2.1212 1.5051 9170TIP3 OH284083 5.013 8.914 2.452 0.4401 0.1399 -0.3397 9170TIP3 H184084 4.928 8.892 2.490 0.2207 1.4142 -0.0365 9170TIP3 H284085 5.041 8.834 2.408 0.1646 -1.0501 1.5367 9171TIP3 OH284086 5.694 1.814 4.343 0.5713 0.3873 -0.2299 9171TIP3 H184087 5.648 1.898 4.352 -0.3164 -0.1057 -0.0179 9171TIP3 H284088 5.680 1.771 4.427 2.6900 0.8193 0.3954 9172TIP3 OH284089 7.323 8.108 12.627 -0.0536 0.1059 -0.2084 9172TIP3 H184090 7.237 8.103 12.586 -0.3270 1.2323 0.2031 9172TIP3 H284091 7.380 8.058 12.568 -0.7344 0.4181 -1.1573 9173TIP3 OH284092 7.332 0.071 12.952 -0.0017 0.0777 0.2178 9173TIP3 H184093 7.426 0.054 12.942 -0.4768 -1.4968 -2.9607 9173TIP3 H284094 7.296 -0.012 12.983 -0.5289 0.2108 -0.0346 9174TIP3 OH284095 11.660 7.469 11.955 0.0225 0.2980 0.4585 9174TIP3 H184096 11.641 7.375 11.964 1.2495 -0.5092 -3.2655 9174TIP3 H284097 11.733 7.484 12.014 0.6527 -1.4750 0.2091 9175TIP3 OH284098 10.112 6.389 3.336 0.0233 0.3796 0.6846 9175TIP3 H184099 10.025 6.389 3.295 -0.0972 0.2989 0.9318 9175TIP3 H284100 10.157 6.315 3.296 -0.2071 0.1023 0.9232 9176TIP3 OH284101 0.590 9.790 2.500 0.2150 0.0265 0.2266 9176TIP3 H184102 0.494 9.798 2.502 0.2147 -0.1817 1.4752 9176TIP3 H284103 0.609 9.710 2.549 0.9972 -0.3730 -0.6995 9177TIP3 OH284104 9.384 6.972 0.961 -0.1448 -0.5556 -0.0521 9177TIP3 H184105 9.432 7.046 0.922 1.1220 -0.9139 0.7747 9177TIP3 H284106 9.379 6.993 1.054 -1.2320 -0.7425 -0.0581 9178TIP3 OH284107 8.276 11.229 3.311 0.1347 0.1357 -0.6919 9178TIP3 H184108 8.235 11.148 3.280 -0.6639 0.8205 -1.4937 9178TIP3 H284109 8.244 11.296 3.251 1.0313 1.0028 -0.2307 9179TIP3 OH284110 0.597 6.170 3.762 0.5915 0.1518 0.8767 9179TIP3 H184111 0.537 6.192 3.690 0.5332 -1.2498 0.4820 9179TIP3 H284112 0.553 6.101 3.811 1.6036 -0.4484 0.9676 9180TIP3 OH284113 6.943 0.296 0.829 0.0681 0.0802 0.6888 9180TIP3 H184114 6.988 0.378 0.847 0.2814 0.0449 0.3323 9180TIP3 H284115 6.885 0.317 0.755 1.5925 -0.5780 -0.7516 9181TIP3 OH284116 8.595 1.968 0.661 0.6664 0.0643 -0.4859 9181TIP3 H184117 8.676 1.965 0.610 1.8916 -0.6128 1.3861 9181TIP3 H284118 8.610 1.909 0.735 -0.3448 2.1858 1.5734 9182TIP3 OH284119 9.398 0.205 8.318 -0.3669 -0.2912 -0.1037 9182TIP3 H184120 9.376 0.295 8.339 2.5395 0.6529 -0.6418 9182TIP3 H284121 9.478 0.211 8.266 0.0929 -3.1948 0.0775 9183TIP3 OH284122 10.100 10.390 10.408 0.3865 -0.5037 0.1124 9183TIP3 H184123 10.193 10.386 10.431 0.1190 -1.5181 1.1165 9183TIP3 H284124 10.066 10.462 10.460 1.0321 1.4490 -2.0185 9184TIP3 OH284125 7.543 6.662 12.355 0.2476 0.2871 0.6317 9184TIP3 H184126 7.491 6.724 12.406 -1.1819 -1.8861 2.0302 9184TIP3 H284127 7.611 6.632 12.416 -0.0508 -0.6318 0.5363 9185TIP3 OH284128 9.659 8.823 3.212 0.8332 0.2937 0.3735 9185TIP3 H184129 9.622 8.893 3.158 0.1955 -0.9441 -0.8290 9185TIP3 H284130 9.634 8.742 3.168 4.2323 -0.6718 -0.0357 9186TIP3 OH284131 4.511 6.877 8.870 -0.0767 0.1716 -0.0677 9186TIP3 H184132 4.523 6.971 8.862 0.7291 -0.0342 -1.6718 9186TIP3 H284133 4.595 6.844 8.900 -0.1773 -0.1112 -0.0936 9187TIP3 OH284134 5.251 1.050 0.778 -0.1062 -0.5402 -0.1743 9187TIP3 H184135 5.347 1.053 0.781 -0.1213 0.0404 2.4837 9187TIP3 H284136 5.230 0.957 0.775 0.5342 -0.6749 -0.7495 9188TIP3 OH284137 4.179 2.642 12.882 0.0668 0.0142 -0.6111 9188TIP3 H184138 4.233 2.692 12.821 -0.2613 3.3700 1.5960 9188TIP3 H284139 4.242 2.600 12.941 0.3574 1.3563 0.0653 9189TIP3 OH284140 6.745 9.354 9.176 -0.3132 0.0444 0.2142 9189TIP3 H184141 6.707 9.296 9.241 -0.4021 -0.6411 -0.4380 9189TIP3 H284142 6.708 9.325 9.093 -1.0601 1.6097 -0.0348 9190TIP3 OH284143 1.107 6.307 12.779 -0.3150 -0.2416 0.0336 9190TIP3 H184144 1.073 6.310 12.868 -0.2477 0.9663 0.0247 9190TIP3 H284145 1.188 6.357 12.782 -0.3605 -0.1096 -0.7274 9191TIP3 OH284146 8.469 10.447 3.932 0.5033 -0.2300 0.1428 9191TIP3 H184147 8.395 10.396 3.964 0.1298 1.3265 1.9326 9191TIP3 H284148 8.464 10.440 3.837 -1.1409 -1.2453 0.2694 9192TIP3 OH284149 2.604 3.574 2.340 0.2470 -0.6499 -0.0310 9192TIP3 H184150 2.544 3.648 2.353 1.6303 0.8419 -1.5508 9192TIP3 H284151 2.636 3.554 2.428 -2.3884 -1.4945 0.8229 9193TIP3 OH284152 0.244 1.174 3.469 0.0672 -0.6931 0.1047 9193TIP3 H184153 0.262 1.225 3.390 0.8908 -1.3009 -0.1152 9193TIP3 H284154 0.284 1.225 3.540 -1.5929 0.3902 0.2992 9194TIP3 OH284155 8.411 7.699 1.068 0.3058 0.1266 0.1849 9194TIP3 H184156 8.481 7.764 1.074 0.6197 -0.1888 -0.0039 9194TIP3 H284157 8.331 7.750 1.062 0.6537 0.5299 -1.4619 9195TIP3 OH284158 11.756 5.642 12.375 0.0387 0.0726 -0.1243 9195TIP3 H184159 11.839 5.647 12.422 0.5602 -5.2941 0.1422 9195TIP3 H284160 11.691 5.623 12.442 -0.4459 -0.7327 -0.7954 9196TIP3 OH284161 3.631 3.657 8.075 0.5241 0.3341 -0.1541 9196TIP3 H184162 3.703 3.619 8.025 0.8588 -0.5084 0.9378 9196TIP3 H284163 3.563 3.675 8.010 1.6933 1.1123 -1.1942 9197TIP3 OH284164 11.025 3.114 12.323 0.1794 0.1409 -0.7035 9197TIP3 H184165 10.975 3.035 12.303 -2.0140 1.1784 0.4042 9197TIP3 H284166 10.969 3.165 12.381 1.3105 2.7411 -1.7207 9198TIP3 OH284167 3.358 2.511 3.874 -0.0635 0.0137 -0.1005 9198TIP3 H184168 3.269 2.482 3.896 0.2576 -0.7259 0.2665 9198TIP3 H284169 3.405 2.430 3.853 -0.0254 0.5840 -2.4198 9199TIP3 OH284170 6.083 7.232 9.091 -0.4793 -0.1490 -0.0008 9199TIP3 H184171 6.052 7.158 9.142 0.3488 -0.8936 -0.5574 9199TIP3 H284172 6.163 7.260 9.136 -1.2203 0.9464 0.6857 9200TIP3 OH284173 3.082 7.272 3.293 0.8825 -0.5234 -0.0737 9200TIP3 H184174 3.031 7.230 3.364 0.6740 0.4133 0.3414 9200TIP3 H284175 3.119 7.198 3.245 -0.3392 -1.2272 0.0050 9201TIP3 OH284176 6.130 1.397 11.081 0.2741 -0.7088 -0.4165 9201TIP3 H184177 6.138 1.338 11.156 0.3332 -0.3619 -0.1465 9201TIP3 H284178 6.210 1.449 11.084 -0.3603 0.2627 0.1128 9202TIP3 OH284179 8.801 8.420 2.683 0.1683 0.3902 -0.3586 9202TIP3 H184180 8.819 8.485 2.616 -0.0538 1.1151 0.2645 9202TIP3 H284181 8.732 8.460 2.737 0.5616 -0.0406 0.4823 9203TIP3 OH284182 9.417 10.520 1.543 -0.6022 0.5266 0.6288 9203TIP3 H184183 9.469 10.480 1.613 -0.8624 1.2296 1.2351 9203TIP3 H284184 9.381 10.599 1.582 -1.5371 0.4335 -0.0180 9204TIP3 OH284185 2.794 1.394 9.097 -0.1557 0.3177 -0.2443 9204TIP3 H184186 2.848 1.337 9.041 0.6961 1.1731 -0.3071 9204TIP3 H284187 2.707 1.354 9.093 0.9332 -2.6913 1.9957 9205TIP3 OH284188 5.495 3.659 0.732 -0.1590 -0.1799 0.4017 9205TIP3 H184189 5.436 3.585 0.750 -1.0858 0.5424 0.3750 9205TIP3 H284190 5.525 3.688 0.818 -0.2363 -0.2255 0.4440 9206TIP3 OH284191 4.163 4.317 8.688 -0.4771 -0.1404 0.4540 9206TIP3 H184192 4.108 4.319 8.610 -1.3220 -1.0825 0.9991 9206TIP3 H284193 4.245 4.358 8.661 -1.2233 0.7500 -0.5466 9207TIP3 OH284194 11.604 7.187 3.993 0.0338 0.3197 0.2215 9207TIP3 H184195 11.647 7.200 3.908 -1.0911 -0.4302 -0.4808 9207TIP3 H284196 11.662 7.129 4.040 -0.2701 -0.8561 -0.7999 9208TIP3 OH284197 2.858 9.922 1.359 0.1035 0.1903 -0.2498 9208TIP3 H184198 2.789 9.983 1.385 -0.6185 0.0027 -1.6137 9208TIP3 H284199 2.878 9.947 1.268 1.3643 -0.1898 -0.0871 9209TIP3 OH284200 0.269 0.527 10.810 -0.6619 -0.4531 0.4076 9209TIP3 H184201 0.351 0.519 10.761 -0.5103 0.5865 0.4777 9209TIP3 H284202 0.296 0.539 10.901 -0.9225 -1.2898 0.6053 9210TIP3 OH284203 3.994 7.099 1.573 0.3771 -0.1485 0.2058 9210TIP3 H184204 3.918 7.126 1.624 0.6302 -0.5744 0.8252 9210TIP3 H284205 4.049 7.051 1.636 -0.0730 -2.1361 -0.8307 9211TIP3 OH284206 9.395 8.214 4.172 -0.1598 0.9753 0.4333 9211TIP3 H184207 9.341 8.254 4.105 1.0361 3.5369 0.8622 9211TIP3 H284208 9.479 8.199 4.130 -0.2550 -0.1031 0.6006 9212TIP3 OH284209 3.181 4.033 8.019 0.0428 -0.1543 -0.3685 9212TIP3 H184210 3.142 3.946 8.031 0.7798 -0.3144 1.0854 9212TIP3 H284211 3.115 4.082 7.970 -1.9919 -0.4363 1.9057 9213TIP3 OH284212 7.795 8.310 1.715 -0.0844 -0.0021 -0.1088 9213TIP3 H184213 7.833 8.222 1.725 0.8093 0.1069 -2.1003 9213TIP3 H284214 7.787 8.322 1.620 -2.6723 1.0697 0.1592 9214TIP3 OH284215 7.704 3.086 12.998 0.9956 -0.0084 -0.0383 9214TIP3 H184216 7.677 3.053 12.912 -2.7222 1.2510 0.4422 9214TIP3 H284217 7.723 3.178 12.984 1.9144 -0.1390 0.2685 9215TIP3 OH284218 5.994 8.992 11.796 -0.2241 -0.1552 -0.1047 9215TIP3 H184219 5.932 9.065 11.806 -0.0767 -0.2890 2.7728 9215TIP3 H284220 6.067 9.029 11.748 -1.5263 0.6366 -1.5860 9216TIP3 OH284221 8.715 0.544 9.978 -0.3936 -0.3939 0.2438 9216TIP3 H184222 8.806 0.525 10.001 0.8553 1.3301 -2.7619 9216TIP3 H284223 8.669 0.462 9.992 2.0476 -1.8991 -0.0915 9217TIP3 OH284224 6.613 1.656 10.548 0.5935 -0.4489 -0.1057 9217TIP3 H184225 6.554 1.607 10.605 -1.4588 0.6763 -1.1598 9217TIP3 H284226 6.626 1.739 10.594 2.9878 -1.3482 1.0301 9218TIP3 OH284227 10.634 0.953 1.318 0.0643 0.2162 0.1377 9218TIP3 H184228 10.706 0.894 1.299 -1.0072 -0.7038 -1.2008 9218TIP3 H284229 10.662 1.037 1.281 0.3121 -0.2061 -0.6402 9219TIP3 OH284230 3.286 9.712 7.864 -0.3950 -0.2718 -0.2382 9219TIP3 H184231 3.296 9.806 7.845 0.5339 0.2046 2.3094 9219TIP3 H284232 3.194 9.704 7.892 -0.2702 0.0344 0.2747 9220TIP3 OH284233 9.671 7.567 2.017 0.4952 -0.2785 -0.3195 9220TIP3 H184234 9.627 7.575 1.933 -0.9393 2.7663 0.5802 9220TIP3 H284235 9.756 7.608 2.004 -0.5666 2.2585 0.1490 9221TIP3 OH284236 0.649 0.420 0.911 -0.2804 -0.1013 0.0789 9221TIP3 H184237 0.622 0.505 0.877 1.8803 1.1560 1.2601 9221TIP3 H284238 0.741 0.413 0.885 0.9134 0.0100 3.6735 9222TIP3 OH284239 10.667 1.752 2.854 -0.1514 -1.1700 0.9790 9222TIP3 H184240 10.747 1.709 2.886 0.9597 -0.3655 -0.6001 9222TIP3 H284241 10.676 1.843 2.881 1.0540 -0.3461 -1.8143 9223TIP3 OH284242 11.597 11.886 10.390 -0.8743 -0.3626 0.0778 9223TIP3 H184243 11.692 11.892 10.384 -0.9632 0.0921 -1.4057 9223TIP3 H284244 11.576 11.796 10.366 -0.8572 -0.2131 -0.5199 9224TIP3 OH284245 8.753 8.929 11.132 -0.1781 0.8772 0.4561 9224TIP3 H184246 8.847 8.928 11.113 -0.1012 -0.2268 0.8445 9224TIP3 H284247 8.712 8.910 11.048 -0.0279 0.7235 0.4175 9225TIP3 OH284248 2.840 6.000 10.714 -0.1766 -0.3039 -0.6119 9225TIP3 H184249 2.824 6.047 10.632 -0.7697 1.0073 0.2216 9225TIP3 H284250 2.824 6.065 10.782 1.9900 -0.8421 0.5204 9226TIP3 OH284251 8.183 3.422 0.692 -0.3856 -0.0844 0.3125 9226TIP3 H184252 8.225 3.468 0.765 0.0723 -0.0170 0.0113 9226TIP3 H284253 8.195 3.480 0.617 0.8966 -1.0149 -0.2496 9227TIP3 OH284254 1.442 7.546 12.259 -0.2707 0.2306 -0.3667 9227TIP3 H184255 1.385 7.473 12.233 -1.1267 1.3444 -1.7748 9227TIP3 H284256 1.530 7.516 12.237 -0.4027 -1.0121 0.6429 9228TIP3 OH284257 8.405 0.759 8.081 0.1278 0.0959 -0.1692 9228TIP3 H184258 8.330 0.736 8.136 -0.0635 -0.0066 -0.4719 9228TIP3 H284259 8.372 0.827 8.023 1.0004 2.0517 1.5152 9229TIP3 OH284260 6.572 9.044 11.583 -0.0280 -0.1144 -0.1401 9229TIP3 H184261 6.630 9.120 11.579 0.3974 -0.3804 0.7846 9229TIP3 H284262 6.551 9.035 11.676 -1.8405 0.1787 -0.4778 9230TIP3 OH284263 0.843 6.324 12.345 0.1399 -0.0879 0.0116 9230TIP3 H184264 0.756 6.356 12.320 1.6322 1.1810 -4.5070 9230TIP3 H284265 0.868 6.380 12.419 -2.2395 0.5920 0.3881 9231TIP3 OH284266 3.191 3.990 10.690 -0.6079 -0.3091 0.3650 9231TIP3 H184267 3.103 3.971 10.723 0.1152 -0.5072 2.3589 9231TIP3 H284268 3.234 3.905 10.684 -1.3946 -0.5736 -3.4954 9232TIP3 OH284269 3.205 3.887 3.275 0.1955 -0.0319 0.3496 9232TIP3 H184270 3.276 3.859 3.217 -0.0567 1.7807 -0.9189 9232TIP3 H284271 3.171 3.966 3.235 -0.7141 0.7171 2.4398 9233TIP3 OH284272 7.865 8.081 8.542 -0.7887 -0.4074 -0.1036 9233TIP3 H184273 7.924 8.106 8.613 -0.3698 -0.5886 -0.3901 9233TIP3 H284274 7.919 8.030 8.482 -0.5461 1.5618 -1.6861 9234TIP3 OH284275 10.747 1.960 8.784 -0.7289 -0.0918 -0.4918 9234TIP3 H184276 10.838 1.932 8.792 -1.4467 -2.0390 1.8031 9234TIP3 H284277 10.724 1.943 8.693 0.4928 -2.0021 -0.4840 9235TIP3 OH284278 0.833 1.628 1.938 -0.3532 0.4913 -0.3238 9235TIP3 H184279 0.798 1.555 1.886 -2.2429 1.2524 -0.2030 9235TIP3 H284280 0.877 1.684 1.875 1.0625 -0.6845 -0.4302 9236TIP3 OH284281 10.982 5.603 12.537 0.3193 0.0840 -0.2674 9236TIP3 H184282 10.889 5.624 12.550 0.6219 1.2076 0.2314 9236TIP3 H284283 10.984 5.552 12.456 -0.9962 -2.1232 1.0198 9237TIP3 OH284284 8.940 9.332 1.180 0.1030 0.3945 0.1141 9237TIP3 H184285 8.952 9.415 1.134 -1.7316 0.0464 -1.1169 9237TIP3 H284286 8.923 9.268 1.110 -0.2517 -0.6697 1.1313 9238TIP3 OH284287 2.223 0.296 2.769 0.0909 -0.0586 -0.1682 9238TIP3 H184288 2.263 0.383 2.770 -1.3078 0.6220 1.5520 9238TIP3 H284289 2.143 0.307 2.719 -0.7327 0.0019 1.1144 9239TIP3 OH284290 3.608 0.723 11.705 -0.1223 0.1951 0.4590 9239TIP3 H184291 3.666 0.647 11.704 -0.0072 0.0091 4.4171 9239TIP3 H284292 3.667 0.798 11.702 -0.0726 0.1280 -0.7574 9240TIP3 OH284293 5.560 3.005 0.446 0.2044 0.2939 -0.0312 9240TIP3 H184294 5.556 2.909 0.447 -2.1698 0.3320 0.7071 9240TIP3 H284295 5.474 3.032 0.413 0.7786 2.1899 -0.1054 9241TIP3 OH284296 11.047 4.064 3.053 -0.2432 -0.6664 0.2702 9241TIP3 H184297 11.019 4.147 3.091 -1.3982 -0.0609 -1.7773 9241TIP3 H284298 11.140 4.077 3.034 -0.7378 0.7488 -1.3987 9242TIP3 OH284299 1.544 5.181 2.013 0.2237 0.4271 -0.5713 9242TIP3 H184300 1.601 5.178 1.936 1.0043 1.1684 -0.0370 9242TIP3 H284301 1.538 5.274 2.035 -2.9285 0.6674 -1.8670 9243TIP3 OH284302 1.240 10.890 9.665 -0.0857 0.5032 0.1899 9243TIP3 H184303 1.333 10.908 9.652 -0.2243 0.6005 -0.7223 9243TIP3 H284304 1.197 10.975 9.656 -0.4802 0.1611 -1.6911 9244TIP3 OH284305 2.874 4.435 10.278 -0.0279 -0.3947 0.4046 9244TIP3 H184306 2.800 4.405 10.225 0.4438 -0.1050 -0.4282 9244TIP3 H284307 2.936 4.470 10.215 0.7785 -0.5305 1.1093 9245TIP3 OH284308 2.407 3.139 1.608 -0.1986 -0.1151 0.5688 9245TIP3 H184309 2.343 3.149 1.538 1.3737 0.4963 -0.8687 9245TIP3 H284310 2.424 3.228 1.638 -0.0679 -0.2705 0.9577 9246TIP3 OH284311 3.232 5.888 12.421 0.2367 -0.0163 -0.0030 9246TIP3 H184312 3.232 5.795 12.400 1.1385 0.1714 -0.8710 9246TIP3 H284313 3.226 5.891 12.516 2.2020 -1.0144 0.1891 9247TIP3 OH284314 0.711 2.888 1.656 0.2689 0.2310 0.1582 9247TIP3 H184315 0.673 2.826 1.718 0.0713 -0.0776 -0.2623 9247TIP3 H284316 0.655 2.966 1.663 0.4665 0.3351 0.6256 9248TIP3 OH284317 1.010 1.454 2.445 0.9219 0.1989 -0.0035 9248TIP3 H184318 0.926 1.411 2.463 1.1946 -1.1710 -1.7626 9248TIP3 H284319 0.992 1.547 2.459 -0.4109 -0.2114 1.3037 9249TIP3 OH284320 9.358 4.272 10.159 -0.4456 0.3106 0.7569 9249TIP3 H184321 9.301 4.214 10.108 -0.9872 0.5735 1.0452 9249TIP3 H284322 9.337 4.252 10.250 1.7061 -1.3394 0.9652 9250TIP3 OH284323 0.732 9.484 8.613 -0.0698 0.1952 0.2266 9250TIP3 H184324 0.740 9.552 8.547 -0.5946 0.9828 0.9479 9250TIP3 H284325 0.813 9.433 8.606 -0.2596 0.0627 -1.2129 9251TIP3 OH284326 6.113 2.650 1.258 0.1343 -0.1939 -0.7167 9251TIP3 H184327 6.185 2.599 1.220 1.9412 1.3767 0.3703 9251TIP3 H284328 6.148 2.739 1.263 -1.3819 0.3586 1.1898 9252TIP3 OH284329 5.519 10.077 1.452 -0.2017 0.4714 0.6050 9252TIP3 H184330 5.531 10.015 1.524 0.2041 0.7330 0.7669 9252TIP3 H284331 5.570 10.154 1.478 1.2172 -0.0004 -0.6370 9253TIP3 OH284332 5.767 3.099 2.437 0.5506 -0.0421 -0.2205 9253TIP3 H184333 5.779 3.159 2.510 3.5849 -0.0706 -0.5830 9253TIP3 H284334 5.745 3.015 2.477 0.2568 0.3837 0.5258 9254TIP3 OH284335 6.878 6.959 1.015 0.1021 -0.5614 -0.4257 9254TIP3 H184336 6.860 6.869 0.989 -0.8816 -0.3132 -0.6670 9254TIP3 H284337 6.792 7.001 1.015 0.6472 0.6149 -1.2619 9255TIP3 OH284338 4.250 10.506 9.180 -0.0170 0.3098 0.4773 9255TIP3 H184339 4.253 10.459 9.263 0.5463 -2.0337 -0.7836 9255TIP3 H284340 4.342 10.520 9.157 -0.1468 0.0304 -0.2287 9256TIP3 OH284341 10.900 1.660 2.926 0.5810 0.3339 0.2979 9256TIP3 H184342 10.968 1.699 2.981 -0.0195 -0.0314 1.3316 9256TIP3 H284343 10.936 1.575 2.900 0.4842 0.0741 0.9694 9257TIP3 OH284344 2.523 7.068 0.586 -0.1699 0.7037 -0.3065 9257TIP3 H184345 2.547 7.058 0.494 -0.7434 -1.1838 -0.2830 9257TIP3 H284346 2.430 7.090 0.585 -0.2474 0.3885 -0.1721 9258TIP3 OH284347 6.758 5.551 12.322 -0.2776 -0.2625 0.1073 9258TIP3 H184348 6.701 5.532 12.397 0.3054 1.1761 0.9768 9258TIP3 H284349 6.825 5.483 12.325 0.0833 0.1238 1.2825 9259TIP3 OH284350 11.848 8.090 2.952 0.0253 0.2611 0.3656 9259TIP3 H184351 11.904 8.052 2.885 -0.2523 0.1701 0.1860 9259TIP3 H284352 11.762 8.101 2.910 -0.5005 -0.9635 1.0598 9260TIP3 OH284353 5.219 2.345 12.596 -0.9092 -0.5322 0.4497 9260TIP3 H184354 5.171 2.428 12.599 -0.8251 -0.4167 -0.8974 9260TIP3 H284355 5.277 2.354 12.521 0.3683 -1.1414 1.3352 9261TIP3 OH284356 6.614 3.399 10.986 0.2039 -0.5421 0.0030 9261TIP3 H184357 6.704 3.389 10.957 -0.3024 0.9348 -2.2656 9261TIP3 H284358 6.600 3.493 10.991 -1.1990 -0.7487 0.4440 9262TIP3 OH284359 6.057 0.823 10.269 -0.2419 -0.3007 -0.1342 9262TIP3 H184360 6.056 0.913 10.300 -1.3718 0.1612 -1.4053 9262TIP3 H284361 6.019 0.827 10.181 -2.4104 -2.2859 0.5914 9263TIP3 OH284362 3.133 4.949 11.262 -0.0376 -0.1169 -0.5853 9263TIP3 H184363 3.062 4.923 11.204 0.4832 -0.4712 -1.0673 9263TIP3 H284364 3.124 5.044 11.269 -0.2598 -0.1022 -1.0346 9264TIP3 OH284365 10.034 5.758 1.858 0.1916 -0.1883 -0.3179 9264TIP3 H184366 10.118 5.786 1.894 0.2242 1.4574 -1.6064 9264TIP3 H284367 9.990 5.839 1.832 -2.0136 -0.9685 0.7349 9265TIP3 OH284368 0.265 5.308 11.660 -0.6987 -0.1228 0.2856 9265TIP3 H184369 0.311 5.382 11.699 0.0555 -1.1931 1.4735 9265TIP3 H284370 0.226 5.344 11.580 1.6686 0.9837 -0.4536 9266TIP3 OH284371 4.525 10.507 11.916 -0.2470 -0.1310 -0.8954 9266TIP3 H184372 4.507 10.417 11.942 -2.5889 0.6859 0.6813 9266TIP3 H284373 4.620 10.514 11.914 -0.0260 -2.2914 0.1512 9267TIP3 OH284374 9.522 4.215 12.103 0.2920 0.0909 -0.3968 9267TIP3 H184375 9.537 4.181 12.191 -1.3127 1.5382 0.4997 9267TIP3 H284376 9.596 4.273 12.086 0.4532 0.0369 0.1159 9268TIP3 OH284377 2.700 6.053 4.572 0.2653 -0.2171 0.0812 9268TIP3 H184378 2.776 6.012 4.613 0.6494 -0.5597 -0.9262 9268TIP3 H284379 2.650 6.090 4.644 0.8041 -0.9790 0.8595 9269TIP3 OH284380 2.496 4.801 12.946 -0.2397 -0.4066 0.3815 9269TIP3 H184381 2.490 4.896 12.953 0.4944 -0.4354 1.7306 9269TIP3 H284382 2.428 4.768 13.005 1.3247 -0.6923 2.0937 9270TIP3 OH284383 11.496 2.912 1.107 -0.5103 -0.2821 0.0809 9270TIP3 H184384 11.512 2.960 1.026 1.2896 -2.1866 -0.7481 9270TIP3 H284385 11.413 2.949 1.140 -0.4364 1.6766 -1.7157 9271TIP3 OH284386 4.664 10.177 2.481 -0.1718 -0.6564 -0.1307 9271TIP3 H184387 4.632 10.240 2.546 1.9498 0.1691 0.1789 9271TIP3 H284388 4.595 10.110 2.478 -1.7800 0.8636 0.6539 9272TIP3 OH284389 3.008 9.441 10.252 -0.4635 0.0958 0.4301 9272TIP3 H184390 2.914 9.454 10.262 -0.4855 0.2251 0.0672 9272TIP3 H284391 3.019 9.346 10.253 -0.6857 0.0528 -0.2464 9273TIP3 OH284392 0.620 7.857 3.679 -0.2132 0.0382 0.0347 9273TIP3 H184393 0.635 7.951 3.665 0.1097 -0.2367 -1.7269 9273TIP3 H284394 0.665 7.837 3.761 -2.7176 1.9767 2.0600 9274TIP3 OH284395 1.785 0.644 8.919 0.3872 0.2936 0.2402 9274TIP3 H184396 1.864 0.639 8.865 0.0537 -3.2910 -0.1805 9274TIP3 H284397 1.716 0.674 8.859 1.0356 1.6369 0.1399 9275TIP3 OH284398 3.517 11.039 11.418 -0.1837 -0.2036 -0.2776 9275TIP3 H184399 3.536 11.113 11.360 1.7401 -0.8628 -0.5736 9275TIP3 H284400 3.431 11.058 11.455 -0.4628 1.3408 -1.6300 9276TIP3 OH284401 5.256 4.433 1.888 0.2248 0.2020 -0.4204 9276TIP3 H184402 5.289 4.347 1.915 0.4504 0.1736 -0.7778 9276TIP3 H284403 5.254 4.484 1.969 0.1159 -0.1282 -0.2098 9277TIP3 OH284404 8.287 5.286 2.515 -0.0546 0.1836 -0.1248 9277TIP3 H184405 8.373 5.327 2.522 -0.6272 1.0895 3.0113 9277TIP3 H284406 8.306 5.194 2.498 1.6667 0.0227 2.1851 9278TIP3 OH284407 0.829 10.096 12.093 0.0019 0.1275 0.3630 9278TIP3 H184408 0.912 10.077 12.048 -0.0560 -0.8752 0.6541 9278TIP3 H284409 0.856 10.126 12.180 0.1483 -4.6795 2.2783 9279TIP3 OH284410 3.988 11.124 2.543 -0.2334 -0.3948 0.0278 9279TIP3 H184411 4.067 11.072 2.526 -0.0761 -0.3459 0.5819 9279TIP3 H284412 3.965 11.103 2.633 1.1833 2.1862 1.1036 9280TIP3 OH284413 1.949 3.129 1.617 -1.1349 0.2087 0.3917 9280TIP3 H184414 1.902 3.198 1.663 -2.8935 0.2055 -1.2785 9280TIP3 H284415 1.885 3.057 1.610 -0.5376 -0.2204 -0.9834 9281TIP3 OH284416 1.140 4.522 8.582 0.3224 0.6496 0.5675 9281TIP3 H184417 1.049 4.551 8.573 0.0779 0.5114 2.3706 9281TIP3 H284418 1.178 4.536 8.495 -1.5268 0.2898 -0.3404 9282TIP3 OH284419 3.925 1.824 10.726 0.1088 0.5211 -0.0648 9282TIP3 H184420 3.915 1.917 10.706 0.1112 0.4264 -0.5083 9282TIP3 H284421 3.896 1.779 10.647 0.2474 0.1493 0.0950 9283TIP3 OH284422 2.725 8.084 1.352 -0.1834 0.2422 0.0893 9283TIP3 H184423 2.778 8.050 1.280 0.9769 -1.9884 1.8754 9283TIP3 H284424 2.784 8.085 1.427 -1.9071 0.4714 1.5041 9284TIP3 OH284425 4.023 4.984 12.737 0.7941 0.1090 -0.2385 9284TIP3 H184426 4.039 4.949 12.824 -0.7568 1.8287 0.7971 9284TIP3 H284427 3.961 4.922 12.697 -0.0713 0.3679 0.6674 9285TIP3 OH284428 4.335 10.722 9.339 -0.2692 -0.5304 -0.3093 9285TIP3 H184429 4.427 10.735 9.362 0.1097 -0.8756 -1.5492 9285TIP3 H284430 4.325 10.765 9.254 -1.5663 0.5514 0.3514 9286TIP3 OH284431 10.523 7.392 2.732 -0.2286 -0.3883 -0.0137 9286TIP3 H184432 10.456 7.429 2.789 -1.2946 -1.9013 -0.2210 9286TIP3 H284433 10.598 7.375 2.789 -1.0877 -1.3823 0.8385 9287TIP3 OH284434 11.357 4.630 0.989 0.8180 -0.1617 0.3664 9287TIP3 H184435 11.300 4.570 1.037 -0.5825 -1.3139 -2.4499 9287TIP3 H284436 11.431 4.575 0.961 0.7546 0.0141 -0.1712 9288TIP3 OH284437 4.407 9.606 9.359 0.1206 0.7291 -0.1099 9288TIP3 H184438 4.328 9.599 9.306 1.7729 1.1749 -2.8146 9288TIP3 H284439 4.433 9.698 9.352 1.0329 0.5290 0.4781 9289TIP3 OH284440 6.955 9.490 12.332 -0.2099 0.1921 0.5428 9289TIP3 H184441 7.049 9.474 12.336 -0.1661 0.6621 1.6667 9289TIP3 H284442 6.925 9.435 12.259 0.7523 -0.8272 0.8835 9290TIP3 OH284443 1.953 4.271 3.217 -0.1632 -0.1453 0.3117 9290TIP3 H184444 2.019 4.292 3.284 -1.8065 0.7302 1.7332 9290TIP3 H284445 1.875 4.248 3.267 -1.0121 -1.0235 -1.3358 9291TIP3 OH284446 0.699 6.668 4.284 -0.3050 0.1489 -0.1588 9291TIP3 H184447 0.719 6.695 4.373 2.5876 0.0052 -0.6735 9291TIP3 H284448 0.666 6.747 4.242 0.2774 0.7450 0.4888 9292TIP3 OH284449 7.773 8.259 3.149 0.4800 0.0425 -0.0794 9292TIP3 H184450 7.783 8.164 3.143 -2.4744 -0.3884 0.3022 9292TIP3 H284451 7.817 8.293 3.071 0.3256 -1.7745 -0.9969 9293TIP3 OH284452 0.401 9.202 10.446 0.4787 -0.2690 0.0144 9293TIP3 H184453 0.425 9.117 10.408 1.3734 0.5704 -1.3945 9293TIP3 H284454 0.315 9.187 10.486 1.2216 -2.1744 1.0158 9294TIP3 OH284455 10.355 5.713 2.650 0.0859 0.0068 -0.6873 9294TIP3 H184456 10.423 5.652 2.676 -0.4546 -0.8798 -1.2798 9294TIP3 H284457 10.399 5.777 2.595 0.9053 0.9137 0.9649 9295TIP3 OH284458 5.932 6.774 10.875 -0.1858 -0.1595 0.0715 9295TIP3 H184459 5.878 6.719 10.818 1.7892 -1.5973 -0.5421 9295TIP3 H284460 5.896 6.762 10.963 -1.5850 -0.0746 -0.4681 9296TIP3 OH284461 0.644 4.378 3.152 -0.3167 -0.1113 0.4691 9296TIP3 H184462 0.620 4.445 3.216 -0.0465 -0.8410 1.3619 9296TIP3 H284463 0.723 4.336 3.189 0.8655 0.5666 -1.1702 9297TIP3 OH284464 4.685 5.936 2.316 0.5302 0.1838 -0.7504 9297TIP3 H184465 4.655 5.849 2.343 0.3515 -0.0950 -1.8204 9297TIP3 H284466 4.781 5.928 2.315 0.5384 0.1904 -0.2406 9298TIP3 OH284467 7.936 4.663 11.344 -0.0033 -0.2152 -0.1091 9298TIP3 H184468 8.029 4.649 11.329 -0.7395 -2.7807 -3.7519 9298TIP3 H284469 7.910 4.722 11.273 -1.2206 0.0150 0.5129 9299TIP3 OH284470 5.936 1.817 10.929 0.2178 0.2097 0.7047 9299TIP3 H184471 6.023 1.834 10.893 -0.0438 -0.8591 -0.5127 9299TIP3 H284472 5.950 1.746 10.991 0.0049 -1.0743 -0.6707 9300TIP3 OH284473 11.713 11.059 12.724 0.1750 0.2904 0.4329 9300TIP3 H184474 11.681 11.004 12.654 0.7036 0.4326 0.0749 9300TIP3 H284475 11.684 11.147 12.701 -1.9022 0.0188 1.7162 9301TIP3 OH284476 2.799 8.815 0.690 0.2015 -0.0742 0.8728 9301TIP3 H184477 2.804 8.828 0.595 1.8017 -0.3445 0.8935 9301TIP3 H284478 2.884 8.777 0.713 0.6610 1.8795 2.7074 9302TIP3 OH284479 3.928 8.892 1.184 -0.9535 -0.2619 -0.7517 9302TIP3 H184480 3.864 8.959 1.159 -0.4120 -0.0744 -1.6766 9302TIP3 H284481 3.959 8.921 1.270 -1.2986 0.2579 -0.7944 9303TIP3 OH284482 4.913 6.104 2.419 0.0454 -0.1904 -0.4305 9303TIP3 H184483 4.946 6.022 2.456 1.7254 0.6390 0.0491 9303TIP3 H284484 4.962 6.115 2.337 0.4678 0.7180 -0.0778 9304TIP3 OH284485 9.559 1.204 12.075 -0.7232 0.0429 0.0159 9304TIP3 H184486 9.591 1.140 12.138 -1.7078 1.8615 2.5449 9304TIP3 H284487 9.488 1.160 12.030 -0.4502 -1.1009 0.6587 9305TIP3 OH284488 8.780 11.651 1.241 0.5607 0.0895 -1.0930 9305TIP3 H184489 8.873 11.650 1.262 0.5120 0.0318 -0.8834 9305TIP3 H284490 8.758 11.560 1.223 0.4306 0.0290 -0.6444 9306TIP3 OH284491 8.312 6.596 10.289 -0.0991 0.5503 0.2739 9306TIP3 H184492 8.403 6.613 10.263 0.1603 0.2523 0.9787 9306TIP3 H284493 8.319 6.538 10.365 -0.9360 -3.3443 -2.3347 9307TIP3 OH284494 2.388 0.196 11.537 0.2010 -0.5800 -0.0840 9307TIP3 H184495 2.449 0.176 11.466 1.0321 -1.1487 0.7720 9307TIP3 H284496 2.440 0.189 11.617 -0.3440 1.5402 0.5232 9308TIP3 OH284497 10.087 7.273 3.524 0.2213 -0.1721 0.2260 9308TIP3 H184498 10.007 7.287 3.574 -1.0291 -0.1745 -1.6756 9308TIP3 H284499 10.058 7.229 3.444 2.0310 0.3928 -0.7963 9309TIP3 OH284500 10.067 5.341 2.722 -0.3152 -0.6473 0.1431 9309TIP3 H184501 10.022 5.337 2.806 -0.1647 -0.4538 0.2340 9309TIP3 H284502 10.018 5.406 2.672 -0.2390 -0.5584 0.1827 9310TIP3 OH284503 8.746 11.004 2.868 -0.4159 -0.1418 -0.3504 9310TIP3 H184504 8.830 10.962 2.850 -0.2077 0.1860 -0.1531 9310TIP3 H284505 8.684 10.931 2.876 -0.0662 -0.4097 -0.0595 9311TIP3 OH284506 7.863 8.335 12.216 0.4925 0.5761 0.0770 9311TIP3 H184507 7.778 8.352 12.174 -0.4459 -0.8258 1.3219 9311TIP3 H284508 7.844 8.335 12.310 2.1132 1.3679 0.4359 9312TIP3 OH284509 5.088 2.101 0.097 0.6747 0.0159 -0.0346 9312TIP3 H184510 5.093 2.188 0.058 0.5786 0.1351 0.2135 9312TIP3 H284511 5.175 2.087 0.137 0.3075 0.5020 0.9691 9313TIP3 OH284512 4.000 2.424 0.104 -0.0925 0.3123 0.1251 9313TIP3 H184513 4.000 2.381 0.018 -1.3330 1.6575 -0.5867 9313TIP3 H284514 3.982 2.516 0.084 2.3169 1.1813 1.6065 9314TIP3 OH284515 0.635 7.132 2.671 -0.4190 -0.2996 0.2235 9314TIP3 H184516 0.630 7.157 2.764 -1.9062 1.2161 -0.2300 9314TIP3 H284517 0.566 7.067 2.660 0.8708 -1.7897 0.5078 9315TIP3 OH284518 6.843 7.936 10.002 -0.1991 0.0573 0.6050 9315TIP3 H184519 6.835 7.973 10.090 2.6905 -0.9070 1.3805 9315TIP3 H284520 6.935 7.911 9.995 -1.0511 -3.0236 -1.4351 9316TIP3 OH284521 1.818 3.291 0.724 -0.0928 -0.0504 0.4850 9316TIP3 H184522 1.781 3.246 0.799 0.9842 -1.1325 0.4003 9316TIP3 H284523 1.805 3.231 0.650 0.7069 0.0726 0.2259 9317TIP3 OH284524 8.426 9.035 1.608 -0.6584 -0.5847 0.3531 9317TIP3 H184525 8.409 9.128 1.596 -1.6668 -0.8508 -0.4044 9317TIP3 H284526 8.486 9.012 1.538 0.3741 -0.3086 1.1313 9318TIP3 OH284527 4.333 4.214 11.295 0.7052 -1.0262 0.4061 9318TIP3 H184528 4.406 4.178 11.345 0.7380 -1.1075 0.3004 9318TIP3 H284529 4.259 4.211 11.355 0.4180 -2.3803 0.0252 9319TIP3 OH284530 9.480 4.161 2.566 0.6682 0.0322 -0.2651 9319TIP3 H184531 9.552 4.113 2.527 0.2372 -1.1066 0.2883 9319TIP3 H284532 9.416 4.169 2.496 0.8506 0.0225 -0.4335 9320TIP3 OH284533 9.094 3.930 4.065 -0.2193 -0.1116 -0.1176 9320TIP3 H184534 9.093 3.843 4.025 0.7606 0.0300 -0.4772 9320TIP3 H284535 9.167 3.927 4.127 -1.5993 -0.2670 1.5786 9321TIP3 OH284536 7.699 6.224 2.967 0.2325 0.1837 0.3705 9321TIP3 H184537 7.679 6.271 3.048 0.6478 1.3042 -0.1603 9321TIP3 H284538 7.795 6.213 2.969 0.1643 -0.4536 0.3788 9322TIP3 OH284539 10.308 10.536 2.305 0.0196 0.1743 -0.0090 9322TIP3 H184540 10.319 10.628 2.329 0.8483 -0.3119 1.6427 9322TIP3 H284541 10.219 10.531 2.272 -0.0972 1.5315 0.0126 9323TIP3 OH284542 10.390 5.703 1.730 0.0196 0.1509 -0.1397 9323TIP3 H184543 10.457 5.706 1.798 0.5635 2.3233 -0.6659 9323TIP3 H284544 10.437 5.673 1.652 1.4194 4.5072 -1.3207 9324TIP3 OH284545 6.513 7.182 8.788 -0.2802 -0.5643 -0.8771 9324TIP3 H184546 6.560 7.110 8.831 -0.5411 -0.5745 -0.6028 9324TIP3 H284547 6.543 7.260 8.835 0.4574 -0.4216 -1.5667 9325TIP3 OH284548 7.091 6.115 3.959 -0.1550 0.2537 -0.2291 9325TIP3 H184549 7.156 6.185 3.961 -0.7972 0.9293 -1.4745 9325TIP3 H284550 7.097 6.074 4.045 1.6006 0.5757 -0.1615 9326TIP3 OH284551 6.688 2.097 2.936 0.3378 0.2318 0.0269 9326TIP3 H184552 6.624 2.058 2.876 0.9931 0.3789 -0.7764 9326TIP3 H284553 6.653 2.185 2.952 0.1452 0.1847 -0.1176 9327TIP3 OH284554 4.248 7.691 4.126 -0.7861 0.2625 0.1889 9327TIP3 H184555 4.156 7.719 4.120 -0.9197 -0.0172 0.8295 9327TIP3 H284556 4.245 7.612 4.180 -0.2816 -0.3192 -0.6106 9328TIP3 OH284557 8.092 11.415 2.885 -0.3203 0.1564 0.2110 9328TIP3 H184558 8.072 11.329 2.923 -0.9067 0.1601 -0.0767 9328TIP3 H284559 8.008 11.447 2.854 0.3529 -0.6328 -2.7412 9329TIP3 OH284560 3.687 2.452 8.757 0.4155 -0.2429 -0.0967 9329TIP3 H184561 3.743 2.468 8.834 0.7014 -0.6635 -0.2130 9329TIP3 H284562 3.657 2.539 8.731 2.2432 0.1922 -0.9531 9330TIP3 OH284563 2.953 6.757 7.942 -0.1928 0.4851 0.0754 9330TIP3 H184564 2.903 6.701 7.883 -0.3350 1.6793 -0.9733 9330TIP3 H284565 2.996 6.696 8.002 -1.8657 -0.6455 0.2052 9331TIP3 OH284566 4.959 0.761 9.062 1.1185 0.6256 -0.0315 9331TIP3 H184567 4.954 0.837 9.005 0.7410 1.4167 1.0134 9331TIP3 H284568 4.874 0.758 9.106 0.6107 -1.2388 -1.0578 9332TIP3 OH284569 9.444 3.103 10.471 -0.0514 -0.0115 0.6068 9332TIP3 H184570 9.433 3.197 10.457 0.2264 -0.0039 0.4358 9332TIP3 H284571 9.359 3.074 10.506 0.5340 0.6651 2.6746 9333TIP3 OH284572 11.709 8.289 0.338 0.4157 -0.7799 -0.5439 9333TIP3 H184573 11.742 8.354 0.399 -0.0699 0.2841 -1.3843 9333TIP3 H284574 11.786 8.264 0.286 0.6949 -1.2318 0.0647 9334TIP3 OH284575 2.131 9.033 11.517 -0.1422 0.0849 -0.0501 9334TIP3 H184576 2.103 9.088 11.589 2.4972 0.8041 0.5625 9334TIP3 H284577 2.052 8.987 11.488 -1.6998 1.4634 1.7987 9335TIP3 OH284578 0.920 11.075 9.876 -0.0372 0.1816 -0.4309 9335TIP3 H184579 0.918 11.169 9.855 0.6254 0.7914 1.8817 9335TIP3 H284580 1.013 11.053 9.876 -0.1459 -0.2769 -0.2285 9336TIP3 OH284581 8.215 7.632 10.458 0.3384 0.2984 0.5259 9336TIP3 H184582 8.282 7.565 10.446 -0.4807 -0.5011 0.2705 9336TIP3 H284583 8.217 7.684 10.378 -0.7797 -1.0639 -0.4407 9337TIP3 OH284584 2.746 8.680 11.226 0.0939 0.3516 -0.5277 9337TIP3 H184585 2.823 8.671 11.281 -0.0697 1.5127 -0.1009 9337TIP3 H284586 2.749 8.770 11.193 -2.2045 1.1673 1.2446 9338TIP3 OH284587 3.586 7.048 2.567 0.0694 -0.4456 0.3870 9338TIP3 H184588 3.639 7.089 2.499 -0.1172 -0.6282 0.1274 9338TIP3 H284589 3.628 6.964 2.583 1.2363 0.3895 1.8805 9339TIP3 OH284590 6.062 6.725 1.936 -0.2984 -0.5497 -0.3866 9339TIP3 H184591 6.043 6.732 1.842 1.0235 0.9474 -0.5846 9339TIP3 H284592 6.141 6.670 1.940 0.1220 0.0561 -0.2313 9340TIP3 OH284593 8.030 11.187 9.664 -0.3978 -0.7336 0.8455 9340TIP3 H184594 8.098 11.135 9.706 0.9028 -0.1991 -0.5028 9340TIP3 H284595 7.970 11.122 9.626 -0.6835 -1.2074 2.0601 9341TIP3 OH284596 9.401 10.465 3.203 0.0692 0.4266 0.5050 9341TIP3 H184597 9.326 10.407 3.187 0.0245 0.2461 1.2959 9341TIP3 H284598 9.473 10.405 3.224 -0.2759 0.6568 2.5269 9342TIP3 OH284599 10.499 2.587 0.476 -0.0769 -0.6049 -0.2370 9342TIP3 H184600 10.466 2.596 0.386 -1.2174 -1.8673 0.0280 9342TIP3 H284601 10.590 2.618 0.471 0.0688 -1.1710 -1.9533 9343TIP3 OH284602 6.580 2.412 3.302 0.3235 0.2403 0.4975 9343TIP3 H184603 6.649 2.420 3.235 -0.0889 1.1410 0.1532 9343TIP3 H284604 6.506 2.372 3.255 0.4158 -0.1742 0.7090 9344TIP3 OH284605 4.065 3.835 2.479 -0.2990 -0.2386 0.0446 9344TIP3 H184606 4.049 3.744 2.503 -0.1914 -0.5406 -0.9709 9344TIP3 H284607 4.090 3.877 2.561 1.2683 -1.4918 0.2676 9345TIP3 OH284608 8.708 4.956 13.019 -0.4403 -0.3922 -0.2803 9345TIP3 H184609 8.719 4.881 12.961 1.1418 0.3396 -0.9823 9345TIP3 H284610 8.789 5.006 13.011 -1.6902 1.7831 -0.3594 9346TIP3 OH284611 4.822 10.988 9.377 0.5524 0.0249 -0.1693 9346TIP3 H184612 4.779 11.074 9.369 0.9400 0.2856 0.4408 9346TIP3 H284613 4.843 10.963 9.287 -0.7049 -0.0260 -0.4626 9347TIP3 OH284614 8.675 4.422 0.506 -0.6210 -0.0924 0.4371 9347TIP3 H184615 8.735 4.348 0.496 -0.4432 0.1707 -0.4661 9347TIP3 H284616 8.671 4.462 0.419 -1.0792 0.6805 0.8059 9348TIP3 OH284617 1.341 8.008 3.942 -0.1743 -0.6575 -0.5096 9348TIP3 H184618 1.270 7.989 4.004 -1.7032 2.2829 -1.2110 9348TIP3 H284619 1.407 8.054 3.995 -0.7936 0.4845 -0.6997 9349TIP3 OH284620 0.556 0.279 9.149 0.4111 -0.0015 -0.2063 9349TIP3 H184621 0.641 0.252 9.114 0.2741 0.2313 -0.7255 9349TIP3 H284622 0.541 0.220 9.223 0.6657 -0.5530 -0.5886 9350TIP3 OH284623 8.101 10.797 1.936 0.5919 -0.0176 -0.3419 9350TIP3 H184624 8.112 10.705 1.915 -2.1144 -0.7480 0.9540 9350TIP3 H284625 8.082 10.839 1.852 -0.6383 -1.1197 -0.6419 9351TIP3 OH284626 7.197 6.122 1.956 -0.4933 0.0890 -0.2636 9351TIP3 H184627 7.269 6.089 1.902 -0.0248 1.0333 -0.2220 9351TIP3 H284628 7.126 6.058 1.942 -0.6767 0.7009 -2.6144 9352TIP3 OH284629 0.807 10.873 12.671 0.2331 0.1142 0.4515 9352TIP3 H184630 0.776 10.784 12.651 4.0794 -1.4112 0.5632 9352TIP3 H284631 0.800 10.919 12.588 -0.2781 -0.7880 -0.0302 9353TIP3 OH284632 5.614 6.896 11.885 -0.1807 -0.2044 0.4424 9353TIP3 H184633 5.552 6.969 11.889 1.2668 1.0384 1.5910 9353TIP3 H284634 5.616 6.871 11.793 -0.6608 1.2764 0.0035 9354TIP3 OH284635 6.907 5.197 9.527 -0.7174 -0.0725 -0.3898 9354TIP3 H184636 6.874 5.269 9.579 -0.7075 0.0651 -0.5737 9354TIP3 H284637 6.876 5.215 9.438 1.3495 1.0187 -0.9405 9355TIP3 OH284638 5.950 0.616 2.346 0.1287 -0.7063 -0.2647 9355TIP3 H184639 6.025 0.557 2.347 0.2863 -0.5288 -1.1829 9355TIP3 H284640 5.952 0.656 2.259 0.6878 1.4936 0.6831 9356TIP3 OH284641 4.211 3.612 0.348 -0.1242 0.0969 -0.4177 9356TIP3 H184642 4.194 3.563 0.429 1.7640 0.2513 0.1262 9356TIP3 H284643 4.143 3.582 0.287 -1.4993 -0.1458 1.1497 9357TIP3 OH284644 9.174 1.624 10.516 0.2506 0.5125 0.0263 9357TIP3 H184645 9.200 1.686 10.583 -2.8687 0.2714 1.6333 9357TIP3 H284646 9.189 1.670 10.433 3.2148 1.2035 0.8324 9358TIP3 OH284647 3.904 3.896 2.095 0.1664 0.4882 0.0542 9358TIP3 H184648 3.877 3.805 2.105 -2.1586 1.1375 0.3083 9358TIP3 H284649 3.932 3.904 2.004 -0.8317 -0.2049 -0.3281 9359TIP3 OH284650 8.423 11.475 3.813 -0.2223 0.3579 -0.2726 9359TIP3 H184651 8.488 11.428 3.866 -0.6343 0.9342 0.7509 9359TIP3 H284652 8.456 11.467 3.723 0.1299 -1.2148 -0.0367 9360TIP3 OH284653 2.216 5.291 2.682 -0.2315 -0.4600 0.0409 9360TIP3 H184654 2.200 5.215 2.736 1.8493 -1.8463 -1.1731 9360TIP3 H284655 2.149 5.354 2.709 -1.6573 -2.4677 1.4802 9361TIP3 OH284656 5.792 7.026 7.805 -0.2617 -0.0043 -0.2833 9361TIP3 H184657 5.884 7.046 7.788 0.3076 -1.4197 0.9495 9361TIP3 H284658 5.750 7.112 7.812 0.6312 0.6766 -2.3571 9362TIP3 OH284659 8.997 7.826 2.316 -0.5498 -1.1229 -0.0617 9362TIP3 H184660 9.053 7.878 2.373 1.8169 -2.4704 -1.0386 9362TIP3 H284661 8.949 7.891 2.264 1.8163 0.1599 -0.7752 9363TIP3 OH284662 6.850 10.570 2.613 -0.6970 -0.3339 0.1638 9363TIP3 H184663 6.888 10.580 2.700 0.2142 2.1917 -0.4376 9363TIP3 H284664 6.920 10.533 2.560 -0.1232 1.1631 -0.1771 9364TIP3 OH284665 7.236 10.172 12.213 0.3988 -0.0527 -0.1617 9364TIP3 H184666 7.253 10.265 12.220 -1.2300 0.1908 1.1026 9364TIP3 H284667 7.185 10.163 12.132 1.1939 0.0093 -0.6906 9365TIP3 OH284668 7.081 11.264 11.576 0.0587 -0.2984 -0.2021 9365TIP3 H184669 6.989 11.244 11.593 0.3739 -1.5365 0.1134 9365TIP3 H284670 7.087 11.269 11.481 -0.3785 0.0118 -0.2158 9366TIP3 OH284671 6.022 5.391 2.454 0.1883 0.2485 -0.1542 9366TIP3 H184672 6.056 5.305 2.432 0.1297 0.5568 -1.5161 9366TIP3 H284673 6.039 5.400 2.548 0.1698 -1.2402 0.0097 9367TIP3 OH284674 1.418 8.708 0.387 -0.3044 -0.2787 -0.1618 9367TIP3 H184675 1.361 8.782 0.369 0.0509 -0.1806 -0.9561 9367TIP3 H284676 1.478 8.705 0.312 1.6956 0.5115 1.3305 9368TIP3 OH284677 4.993 0.466 10.755 0.4840 -0.6691 -0.9482 9368TIP3 H184678 5.016 0.384 10.799 0.6859 -0.3445 -0.4395 9368TIP3 H284679 5.071 0.520 10.764 -0.4826 0.5002 0.8970 9369TIP3 OH284680 7.777 11.179 11.049 -0.1339 0.5161 0.0542 9369TIP3 H184681 7.773 11.228 11.131 -1.2675 -0.9703 0.9566 9369TIP3 H284682 7.857 11.128 11.055 -0.1313 0.5343 0.1734 9370TIP3 OH284683 3.604 3.642 0.662 0.4741 0.5175 -0.1199 9370TIP3 H184684 3.513 3.619 0.648 1.0803 -1.4838 -1.1602 9370TIP3 H284685 3.620 3.624 0.754 0.2130 -0.6868 -0.3010 9371TIP3 OH284686 4.431 6.390 9.957 -0.2391 -0.4321 -0.5478 9371TIP3 H184687 4.391 6.443 10.026 -0.2710 0.6579 -1.3788 9371TIP3 H284688 4.374 6.403 9.881 -0.9329 -2.6405 -0.4547 9372TIP3 OH284689 10.525 6.574 0.816 -0.5673 0.0219 -0.5816 9372TIP3 H184690 10.593 6.596 0.879 -1.3580 2.4185 -0.4302 9372TIP3 H284691 10.446 6.560 0.868 -0.7365 -0.2481 -0.9023 9373TIP3 OH284692 8.163 10.028 1.701 -0.0559 -0.1016 0.0492 9373TIP3 H184693 8.126 9.941 1.717 -2.0335 0.5014 -0.8771 9373TIP3 H284694 8.101 10.088 1.743 1.0506 0.8975 0.3038 9374TIP3 OH284695 3.378 2.191 4.045 0.1166 0.1353 0.1229 9374TIP3 H184696 3.469 2.218 4.060 0.3277 -0.6725 0.3844 9374TIP3 H284697 3.336 2.199 4.131 -0.5822 2.3084 -0.3721 9375TIP3 OH284698 7.960 0.883 1.236 0.0498 -0.4291 -0.0590 9375TIP3 H184699 7.999 0.966 1.264 -1.0006 0.2957 -0.7284 9375TIP3 H284700 8.000 0.818 1.295 1.8006 0.3543 -0.3122 9376TIP3 OH284701 0.988 6.259 12.005 0.6533 0.1697 -0.0074 9376TIP3 H184702 0.951 6.347 11.996 1.9103 0.6415 -1.1479 9376TIP3 H284703 0.926 6.202 11.961 -0.5376 0.3539 1.3743 9377TIP3 OH284704 1.738 10.138 3.154 0.1357 0.5415 -0.0350 9377TIP3 H184705 1.764 10.218 3.107 -0.9084 0.4435 -0.7963 9377TIP3 H284706 1.813 10.119 3.211 1.0514 1.1769 -0.9907 9378TIP3 OH284707 11.696 3.247 8.013 -0.2418 -0.8312 0.1627 9378TIP3 H184708 11.750 3.326 8.007 1.0727 -1.5614 1.4218 9378TIP3 H284709 11.606 3.278 8.010 0.1907 0.4165 -2.4343 9379TIP3 OH284710 9.622 1.114 11.253 0.6341 -0.7664 0.6416 9379TIP3 H184711 9.569 1.091 11.329 0.3667 -1.7475 0.1747 9379TIP3 H284712 9.668 1.194 11.278 -1.5056 0.4647 0.8519 9380TIP3 OH284713 6.697 9.761 1.225 -0.9869 -0.0076 -0.6210 9380TIP3 H184714 6.611 9.775 1.267 -0.7628 -1.4571 0.4083 9380TIP3 H284715 6.737 9.848 1.224 -0.9949 0.1296 2.3013 9381TIP3 OH284716 6.966 5.955 4.646 -0.0981 -0.0210 0.3235 9381TIP3 H184717 6.915 5.910 4.713 0.8748 -0.9282 0.4737 9381TIP3 H284718 6.901 5.985 4.582 -0.8771 -0.5416 0.8611 9382TIP3 OH284719 11.784 9.060 9.860 0.4772 -0.3293 0.3867 9382TIP3 H184720 11.871 9.028 9.837 1.6969 1.6841 1.8285 9382TIP3 H284721 11.725 9.019 9.797 2.5799 -1.0104 -1.2401 9383TIP3 OH284722 6.956 3.433 4.263 0.1921 0.8599 -0.0517 9383TIP3 H184723 6.902 3.508 4.290 2.7726 2.1610 1.9984 9383TIP3 H284724 7.007 3.466 4.189 -0.7860 0.0872 -1.0974 9384TIP3 OH284725 8.165 5.463 3.022 -0.0269 -0.1095 0.1288 9384TIP3 H184726 8.154 5.431 3.112 1.3874 1.3416 0.8717 9384TIP3 H284727 8.252 5.502 3.021 0.2216 -0.5772 -2.0587 9385TIP3 OH284728 5.292 11.780 2.544 -0.3845 0.1859 -0.2958 9385TIP3 H184729 5.372 11.794 2.594 -0.9603 2.2114 0.1440 9385TIP3 H284730 5.221 11.792 2.607 -1.0751 0.6067 -1.1316 9386TIP3 OH284731 11.549 10.577 2.126 0.5775 -0.2180 0.1545 9386TIP3 H184732 11.510 10.529 2.053 1.4971 -1.4830 0.4750 9386TIP3 H284733 11.558 10.667 2.093 -1.1068 -0.2323 -0.4741 9387TIP3 OH284734 8.580 6.656 0.163 -0.0570 -0.1626 -0.2649 9387TIP3 H184735 8.559 6.697 0.079 -2.0748 0.7063 0.5924 9387TIP3 H284736 8.498 6.614 0.191 0.8988 -1.4476 0.7235 9388TIP3 OH284737 7.534 7.722 12.198 -0.6445 0.4376 -0.3822 9388TIP3 H184738 7.494 7.755 12.118 -0.3272 -1.5458 -1.3883 9388TIP3 H284739 7.615 7.773 12.207 0.2357 -0.5039 -2.3377 9389TIP3 OH284740 7.194 8.104 9.103 0.2129 -0.9560 -0.1558 9389TIP3 H184741 7.176 8.053 9.024 2.1650 -0.2727 -1.1025 9389TIP3 H284742 7.220 8.190 9.070 -0.5593 -0.1225 1.3233 9390TIP3 OH284743 1.596 1.291 9.208 -0.2518 0.1160 -0.2924 9390TIP3 H184744 1.584 1.267 9.300 -0.4892 -0.2251 -0.4114 9390TIP3 H284745 1.684 1.327 9.204 -0.8739 1.8200 0.4254 9391TIP3 OH284746 1.029 8.310 12.662 -0.0131 0.6397 0.5064 9391TIP3 H184747 1.014 8.329 12.569 1.6921 -1.7310 -0.3518 9391TIP3 H284748 1.086 8.380 12.692 -2.4114 2.7542 0.4979 9392TIP3 OH284749 3.995 8.948 9.713 -0.6996 0.4175 0.4120 9392TIP3 H184750 4.064 8.953 9.779 2.9069 2.8123 -3.0993 9392TIP3 H284751 4.014 8.867 9.665 -1.1971 0.3905 0.2534 9393TIP3 OH284752 10.321 5.435 12.911 0.0192 0.3595 -0.0339 9393TIP3 H184753 10.400 5.440 12.858 -0.1611 1.0203 -0.2587 9393TIP3 H284754 10.259 5.386 12.857 -0.0553 0.7394 -0.3007 9394TIP3 OH284755 8.985 8.194 3.404 0.3755 0.0396 -0.3451 9394TIP3 H184756 8.979 8.246 3.484 1.3498 1.2656 -1.0312 9394TIP3 H284757 9.040 8.246 3.346 -1.1661 -0.3007 -2.2187 9395TIP3 OH284758 0.621 3.318 9.714 0.4462 0.8000 -0.0391 9395TIP3 H184759 0.666 3.381 9.770 0.2902 -0.4892 1.6197 9395TIP3 H284760 0.690 3.285 9.656 1.2332 0.2968 1.1333 9396TIP3 OH284761 9.887 4.007 2.201 0.1879 -0.1731 -0.1135 9396TIP3 H184762 9.962 3.977 2.252 -2.2874 -2.0885 2.7404 9396TIP3 H284763 9.878 3.943 2.131 0.0358 -1.1227 0.7579 9397TIP3 OH284764 2.624 2.307 12.646 0.2584 0.0066 -0.0355 9397TIP3 H184765 2.606 2.233 12.588 0.8532 0.1065 -0.3522 9397TIP3 H284766 2.682 2.271 12.713 0.2012 0.0843 0.0557 9398TIP3 OH284767 5.306 1.962 2.039 0.3391 -0.2900 -0.2804 9398TIP3 H184768 5.272 1.956 2.128 0.5608 -0.9889 -0.2379 9398TIP3 H284769 5.387 2.012 2.047 0.7982 -1.0699 0.0427 9399TIP3 OH284770 9.236 0.896 3.871 -0.4208 0.3054 0.1624 9399TIP3 H184771 9.142 0.883 3.886 -0.4963 -1.9276 -1.6893 9399TIP3 H284772 9.271 0.915 3.958 -2.3861 -0.2628 1.1587 9400TIP3 OH284773 11.580 11.667 10.625 -0.2241 0.5831 0.0136 9400TIP3 H184774 11.486 11.679 10.635 0.1050 2.2248 1.6592 9400TIP3 H284775 11.591 11.636 10.536 -2.4065 -0.8620 0.1794 9401TIP3 OH284776 8.656 0.550 3.674 0.3806 0.4586 0.4365 9401TIP3 H184777 8.673 0.536 3.581 -0.0789 0.1874 0.3917 9401TIP3 H284778 8.740 0.578 3.710 0.8289 -0.4741 0.1457 9402TIP3 OH284779 8.123 0.751 12.726 -0.5965 -0.9942 0.8915 9402TIP3 H184780 8.207 0.795 12.739 -0.5470 0.6351 -3.3717 9402TIP3 H284781 8.111 0.698 12.805 4.6241 -1.6817 1.5738 9403TIP3 OH284782 1.350 3.405 1.616 0.0871 -0.4749 -0.6329 9403TIP3 H184783 1.395 3.335 1.568 0.8106 0.2445 -1.0289 9403TIP3 H284784 1.295 3.359 1.680 0.4310 -1.4052 -0.9941 9404TIP3 OH284785 3.591 4.530 3.394 0.0798 -0.0017 -0.4272 9404TIP3 H184786 3.626 4.517 3.483 1.1190 0.5461 -0.7362 9404TIP3 H284787 3.668 4.524 3.337 -0.7107 -1.3439 -1.4089 9405TIP3 OH284788 8.335 8.795 2.889 0.2177 0.0335 -0.5422 9405TIP3 H184789 8.402 8.736 2.856 -0.9817 -1.4815 -0.3759 9405TIP3 H284790 8.278 8.813 2.814 -1.0390 -1.3482 0.0302 9406TIP3 OH284791 5.806 0.184 9.126 0.2535 -0.0533 0.0200 9406TIP3 H184792 5.767 0.249 9.185 -0.2121 1.2649 -1.6499 9406TIP3 H284793 5.876 0.144 9.177 -1.0984 -0.0741 1.9624 9407TIP3 OH284794 2.232 9.655 8.241 -0.1375 0.1365 0.1530 9407TIP3 H184795 2.194 9.691 8.160 0.5405 0.8369 0.1406 9407TIP3 H284796 2.174 9.582 8.263 -0.2931 -0.1178 -1.0122 9408TIP3 OH284797 3.528 8.956 12.075 0.1280 -0.4528 -0.1102 9408TIP3 H184798 3.437 8.976 12.091 0.6603 0.6971 1.6575 9408TIP3 H284799 3.534 8.861 12.087 -0.5938 -0.3696 1.0091 9409TIP3 OH284800 5.423 8.229 9.978 0.5890 -0.1531 -0.1184 9409TIP3 H184801 5.459 8.289 10.042 0.3542 -0.4269 0.2775 9409TIP3 H284802 5.349 8.187 10.023 0.5738 -0.5269 -0.4790 9410TIP3 OH284803 2.533 5.215 1.201 0.1692 -0.1694 0.0608 9410TIP3 H184804 2.485 5.204 1.119 -1.6452 1.9352 0.7536 9410TIP3 H284805 2.497 5.147 1.259 -0.1795 -0.2091 -0.2002 9411TIP3 OH284806 1.581 7.338 1.755 0.2903 0.0758 -0.1061 9411TIP3 H184807 1.607 7.333 1.663 1.2259 0.6585 0.1119 9411TIP3 H284808 1.510 7.274 1.763 0.8146 -0.6539 -1.0188 9412TIP3 OH284809 11.462 1.198 11.979 -0.0747 -0.2358 -0.4606 9412TIP3 H184810 11.371 1.170 11.974 -0.6097 1.0268 1.2118 9412TIP3 H284811 11.458 1.286 12.018 1.9453 -0.9488 1.6033 9413TIP3 OH284812 8.748 2.384 10.613 -0.2071 -0.5684 0.5151 9413TIP3 H184813 8.703 2.344 10.538 0.2612 0.2565 -0.2357 9413TIP3 H284814 8.828 2.333 10.623 0.3111 0.0422 -0.3354 9414TIP3 OH284815 6.690 1.831 12.575 -0.3506 -0.1065 -0.1213 9414TIP3 H184816 6.617 1.880 12.536 -1.7798 -1.5722 0.6420 9414TIP3 H284817 6.686 1.745 12.533 0.9935 -0.1940 -0.1015 9415TIP3 OH284818 7.649 9.414 1.809 -0.1814 -0.2672 0.4045 9415TIP3 H184819 7.555 9.419 1.788 -0.0494 -0.9195 -0.3959 9415TIP3 H284820 7.690 9.382 1.729 0.6356 -0.7268 0.9873 9416TIP3 OH284821 11.405 10.496 2.757 -0.0925 -0.8254 0.2466 9416TIP3 H184822 11.309 10.501 2.763 -0.0662 -0.8437 0.7461 9416TIP3 H284823 11.429 10.567 2.698 -0.2672 0.4731 1.6846 9417TIP3 OH284824 6.567 6.189 12.432 -0.5123 -0.1779 -0.4219 9417TIP3 H184825 6.570 6.098 12.403 -0.8951 0.7628 -3.8410 9417TIP3 H284826 6.649 6.227 12.401 0.5667 0.2955 2.6795 9418TIP3 OH284827 0.575 2.448 3.056 0.3165 0.2653 -0.5700 9418TIP3 H184828 0.507 2.485 3.000 1.2991 0.7420 -1.4924 9418TIP3 H284829 0.568 2.353 3.043 -0.1581 0.3118 -0.6692 9419TIP3 OH284830 0.765 4.917 3.925 -0.0326 0.4191 -0.2222 9419TIP3 H184831 0.812 4.925 3.842 1.8008 1.3574 0.8467 9419TIP3 H284832 0.743 5.007 3.950 0.7931 0.3050 1.0193 9420TIP3 OH284833 6.096 0.657 0.248 0.7852 -0.0340 -0.5508 9420TIP3 H184834 6.047 0.666 0.167 1.8260 -2.5325 -1.5594 9420TIP3 H284835 6.035 0.686 0.316 -1.5348 -1.4869 -1.8863 9421TIP3 OH284836 4.217 6.816 10.289 0.2330 0.2361 0.3149 9421TIP3 H184837 4.140 6.764 10.312 -1.9517 2.6855 -0.9461 9421TIP3 H284838 4.241 6.860 10.371 0.5562 -0.8007 0.7961 9422TIP3 OH284839 10.444 7.819 3.401 0.9123 0.1630 -0.0384 9422TIP3 H184840 10.433 7.795 3.309 -0.5948 -0.3963 0.2628 9422TIP3 H284841 10.537 7.804 3.418 1.6769 2.1010 -1.9557 9423TIP3 OH284842 6.313 0.458 10.777 0.3388 -1.0305 0.2570 9423TIP3 H184843 6.286 0.540 10.736 1.7067 -0.6800 0.0137 9423TIP3 H284844 6.302 0.473 10.871 -0.3360 -0.9213 0.1639 9424TIP3 OH284845 10.343 5.961 12.592 -0.4210 0.3560 -0.4000 9424TIP3 H184846 10.439 5.968 12.593 -0.4149 0.4438 0.8758 9424TIP3 H284847 10.317 5.999 12.509 0.7968 -2.0733 -2.0151 9425TIP3 OH284848 3.721 2.006 7.747 -0.0375 0.0592 0.6068 9425TIP3 H184849 3.787 2.059 7.791 -0.1647 0.1110 0.7346 9425TIP3 H284850 3.692 2.059 7.673 -1.2884 0.8350 1.6127 9426TIP3 OH284851 6.756 5.583 0.807 0.7435 0.7318 -0.4066 9426TIP3 H184852 6.692 5.512 0.811 0.7255 0.8054 0.7324 9426TIP3 H284853 6.707 5.661 0.833 1.2045 0.8448 0.1498 9427TIP3 OH284854 10.917 10.836 10.686 0.4245 -0.3655 -0.6272 9427TIP3 H184855 10.907 10.772 10.757 -1.0867 1.1674 0.6229 9427TIP3 H284856 10.964 10.788 10.617 -1.8656 -3.2662 -0.3420 9428TIP3 OH284857 3.968 6.691 2.165 0.6565 0.6119 0.0916 9428TIP3 H184858 3.885 6.644 2.152 1.0394 -0.5705 1.6092 9428TIP3 H284859 4.033 6.637 2.119 0.7568 0.9138 -0.1190 9429TIP3 OH284860 9.447 8.340 3.380 0.3321 0.6044 -0.2625 9429TIP3 H184861 9.449 8.246 3.360 1.1735 0.7624 -0.9963 9429TIP3 H284862 9.393 8.378 3.311 -1.2897 0.4995 0.8870 9430TIP3 OH284863 1.280 0.966 11.669 -0.2200 0.2772 0.3693 9430TIP3 H184864 1.373 0.955 11.685 -0.5851 -2.5661 1.1025 9430TIP3 H284865 1.274 1.020 11.591 2.0529 -0.1012 -0.1136 9431TIP3 OH284866 1.851 3.265 2.278 0.5307 -0.1683 -0.3115 9431TIP3 H184867 1.816 3.344 2.237 2.8301 0.2368 -1.7234 9431TIP3 H284868 1.815 3.193 2.226 1.3224 0.2061 -1.4212 9432TIP3 OH284869 10.329 2.395 9.543 0.1897 -0.4173 0.3478 9432TIP3 H184870 10.274 2.466 9.576 0.1852 0.1556 -0.8463 9432TIP3 H284871 10.281 2.362 9.467 1.0782 -0.4879 -0.1892 9433TIP3 OH284872 6.936 4.562 1.502 0.6302 -0.3615 0.2133 9433TIP3 H184873 6.858 4.510 1.482 -1.2343 1.8560 1.2606 9433TIP3 H284874 7.009 4.503 1.484 -1.1791 -1.9714 -2.6131 9434TIP3 OH284875 9.390 8.076 3.327 -0.3950 0.3282 0.3348 9434TIP3 H184876 9.411 8.005 3.265 1.4956 1.6999 -0.6897 9434TIP3 H284877 9.384 8.032 3.412 3.4093 -0.7859 0.1904 9435TIP3 OH284878 10.998 7.035 2.588 -0.3917 0.4134 -0.0873 9435TIP3 H184879 10.961 7.076 2.667 -1.2790 -0.5183 -0.0044 9435TIP3 H284880 11.064 7.097 2.558 1.5582 -0.1781 2.6368 9436TIP3 OH284881 3.502 10.650 2.349 -0.4615 -0.3771 -0.3485 9436TIP3 H184882 3.416 10.664 2.390 -0.2782 1.3608 -0.4658 9436TIP3 H284883 3.482 10.636 2.256 -0.5697 1.9447 -0.7339 9437TIP3 OH284884 0.950 3.530 8.084 -0.3190 0.1226 0.2492 9437TIP3 H184885 0.987 3.459 8.032 0.4231 1.0991 -0.6070 9437TIP3 H284886 0.957 3.501 8.175 0.6570 -0.5902 -0.0405 9438TIP3 OH284887 0.268 2.866 12.462 0.0719 -0.2450 0.4380 9438TIP3 H184888 0.262 2.952 12.504 -0.4378 0.9185 -1.8658 9438TIP3 H284889 0.358 2.837 12.478 0.9167 1.7122 -0.5389 9439TIP3 OH284890 7.699 4.093 9.925 -0.1220 -0.0664 -0.5285 9439TIP3 H184891 7.623 4.103 9.981 1.5884 -1.1985 2.2269 9439TIP3 H284892 7.674 4.025 9.863 -1.0551 -1.2516 1.0561 9440TIP3 OH284893 7.576 0.237 9.272 0.3753 -0.6354 0.3567 9440TIP3 H184894 7.663 0.271 9.293 0.0133 1.4225 -1.2275 9440TIP3 H284895 7.585 0.142 9.282 1.7599 -0.3034 3.8193 9441TIP3 OH284896 0.910 8.340 1.696 0.1017 0.3968 0.3173 9441TIP3 H184897 0.990 8.303 1.732 -0.1280 -0.3261 0.0847 9441TIP3 H284898 0.916 8.434 1.716 1.4849 0.5331 -0.5926 9442TIP3 OH284899 3.478 0.123 12.231 -0.6771 0.2057 0.1035 9442TIP3 H184900 3.409 0.159 12.287 1.3047 1.9517 1.5922 9442TIP3 H284901 3.486 0.186 12.160 -1.0649 -0.3642 -0.4529 9443TIP3 OH284902 6.496 1.956 10.490 -0.7744 0.0652 0.0414 9443TIP3 H184903 6.463 1.867 10.480 -0.0401 -0.2554 0.3580 9443TIP3 H284904 6.543 1.973 10.408 0.6821 -0.5606 0.7002 9444TIP3 OH284905 3.707 7.664 12.766 0.4549 -0.1223 -0.1831 9444TIP3 H184906 3.746 7.681 12.852 0.3335 -0.3165 -0.0882 9444TIP3 H284907 3.721 7.570 12.751 -0.6007 -0.3461 0.1742 9445TIP3 OH284908 5.578 10.531 0.321 -0.3624 0.6658 0.0026 9445TIP3 H184909 5.610 10.471 0.254 -0.9284 1.6024 -1.1303 9445TIP3 H284910 5.620 10.501 0.402 2.4758 1.1345 -1.1911 9446TIP3 OH284911 6.764 8.300 9.680 -0.1203 -0.0777 0.2846 9446TIP3 H184912 6.805 8.228 9.729 0.4871 0.1677 0.1440 9446TIP3 H284913 6.816 8.377 9.703 0.1132 0.0593 -0.6667 9447TIP3 OH284914 2.245 9.276 12.766 0.2731 -0.0961 -0.4566 9447TIP3 H184915 2.259 9.182 12.766 -0.6002 -0.2439 -1.0571 9447TIP3 H284916 2.259 9.303 12.857 1.7602 -0.5933 -0.5265 9448TIP3 OH284917 10.879 10.032 8.826 0.0842 -0.0222 0.5324 9448TIP3 H184918 10.935 9.955 8.815 1.3412 0.5521 2.3261 9448TIP3 H284919 10.920 10.099 8.771 0.2459 -0.0515 0.6145 9449TIP3 OH284920 1.570 10.244 2.382 0.0419 -0.3881 0.9958 9449TIP3 H184921 1.527 10.307 2.439 -0.0757 0.3654 0.0979 9449TIP3 H284922 1.650 10.288 2.353 -0.3392 -0.3804 -0.1193 9450TIP3 OH284923 6.879 11.853 9.728 -0.0072 0.4306 -0.5031 9450TIP3 H184924 6.927 11.856 9.811 0.0014 -0.7730 -0.4478 9450TIP3 H284925 6.947 11.837 9.662 -0.2889 -1.3221 -0.4189 9451TIP3 OH284926 0.159 1.112 0.484 -0.7336 0.1681 -0.3258 9451TIP3 H184927 0.181 1.034 0.534 -0.4454 -0.4953 -1.4511 9451TIP3 H284928 0.240 1.137 0.441 -0.9109 0.8915 -0.2695 9452TIP3 OH284929 4.958 6.759 0.049 0.0688 0.4459 -0.3481 9452TIP3 H184930 4.975 6.841 0.096 -1.0466 0.4646 0.0582 9452TIP3 H284931 4.863 6.750 0.051 0.1401 -0.5609 -0.9161 9453TIP3 OH284932 0.859 9.719 1.983 -0.3938 -0.3634 -0.1739 9453TIP3 H184933 0.779 9.748 1.940 -2.2323 -0.0149 3.1543 9453TIP3 H284934 0.841 9.629 2.010 -0.2923 0.1596 1.8088 9454TIP3 OH284935 5.422 5.853 11.596 0.0115 -0.1019 -0.8688 9454TIP3 H184936 5.402 5.930 11.543 0.8732 1.0856 0.4639 9454TIP3 H284937 5.477 5.799 11.540 0.0789 0.6389 -1.5330 9455TIP3 OH284938 8.940 6.032 10.368 1.0731 0.4645 0.1371 9455TIP3 H184939 8.866 6.086 10.341 1.0178 -0.5814 -1.9843 9455TIP3 H284940 9.015 6.091 10.368 0.7832 0.8404 -0.8077 9456TIP3 OH284941 4.758 1.797 9.009 -0.1185 0.1574 -0.1820 9456TIP3 H184942 4.715 1.800 8.924 1.4049 0.1620 -0.9915 9456TIP3 H284943 4.811 1.717 9.006 1.2072 0.9967 0.1091 9457TIP3 OH284944 2.439 8.799 12.523 0.1034 0.5266 0.4481 9457TIP3 H184945 2.528 8.832 12.533 0.7394 -0.5145 -1.4319 9457TIP3 H284946 2.421 8.805 12.429 -0.0994 -3.4459 0.0934 9458TIP3 OH284947 2.869 7.805 10.215 -0.1132 -0.2875 0.3215 9458TIP3 H184948 2.806 7.789 10.285 -0.5394 0.9547 0.2354 9458TIP3 H284949 2.939 7.856 10.257 0.2925 -0.6851 0.1472 9459TIP3 OH284950 8.265 6.703 9.207 0.3906 0.4490 -0.3436 9459TIP3 H184951 8.226 6.703 9.295 1.6289 -1.9880 0.2814 9459TIP3 H284952 8.204 6.653 9.154 -0.0083 1.3347 -0.7512 9460TIP3 OH284953 0.273 4.042 3.224 0.3678 -0.1139 -0.1975 9460TIP3 H184954 0.363 4.012 3.208 0.1144 0.5005 -3.2979 9460TIP3 H284955 0.280 4.137 3.230 0.0271 -0.1317 0.6959 9461TIP3 OH284956 11.008 8.280 9.209 0.4364 0.1008 -0.0577 9461TIP3 H184957 11.069 8.267 9.281 -0.0133 0.9956 0.5074 9461TIP3 H284958 10.943 8.341 9.243 -0.4450 -0.3624 -0.8412 9462TIP3 OH284959 4.984 7.034 10.819 0.6364 -0.7620 -0.2034 9462TIP3 H184960 5.047 6.995 10.880 -1.5744 -0.3145 2.5676 9462TIP3 H284961 4.958 6.962 10.762 0.9060 -1.8956 1.0435 9463TIP3 OH284962 10.374 6.171 10.454 0.0917 -0.0851 -0.5634 9463TIP3 H184963 10.303 6.228 10.423 0.7350 0.6787 -0.6842 9463TIP3 H284964 10.448 6.192 10.397 0.0613 -1.8285 -1.3044 9464TIP3 OH284965 7.651 3.971 3.622 0.5953 -0.0139 0.3134 9464TIP3 H184966 7.669 4.063 3.604 0.9672 -0.5882 -2.7840 9464TIP3 H284967 7.651 3.929 3.536 -3.2581 -2.2911 1.1881 9465TIP3 OH284968 10.245 6.356 3.590 0.0786 -0.3180 0.2603 9465TIP3 H184969 10.260 6.363 3.496 -1.0626 2.4850 0.2003 9465TIP3 H284970 10.152 6.335 3.598 -0.1136 0.6536 0.7440 9466TIP3 OH284971 10.191 2.769 11.932 -0.7482 0.0003 0.3316 9466TIP3 H184972 10.228 2.824 11.863 -0.6355 -0.8277 -0.2756 9466TIP3 H284973 10.240 2.794 12.011 1.1856 -1.1056 -0.4481 9467TIP3 OH284974 4.044 1.516 8.485 0.1703 -0.1650 0.5554 9467TIP3 H184975 4.050 1.607 8.458 0.9429 -0.3943 -0.0714 9467TIP3 H284976 4.043 1.467 8.403 -2.4109 -0.6360 0.7883 9468TIP3 OH284977 11.788 0.970 0.754 -0.0920 -0.5620 0.0976 9468TIP3 H184978 11.799 0.991 0.847 -4.0457 -0.7776 0.7719 9468TIP3 H284979 11.718 1.029 0.724 0.7580 -0.8130 -2.6849 9469TIP3 OH284980 8.897 11.500 4.100 -0.2129 -0.2292 -0.4909 9469TIP3 H184981 8.969 11.563 4.098 0.2358 -0.5708 1.8921 9469TIP3 H284982 8.919 11.436 4.031 2.4243 -0.9480 0.8769 9470TIP3 OH284983 2.869 4.566 10.916 -0.2754 0.0584 0.7225 9470TIP3 H184984 2.774 4.560 10.913 -0.2310 -0.5409 0.1553 9470TIP3 H284985 2.899 4.504 10.850 0.4330 2.4295 -1.3700 9471TIP3 OH284986 5.233 8.452 0.078 -0.8678 -0.4967 -0.1512 9471TIP3 H184987 5.256 8.510 0.005 -1.3571 -0.4548 -0.2751 9471TIP3 H284988 5.245 8.506 0.156 2.2334 -1.2718 0.0727 9472TIP3 OH284989 1.530 11.743 1.919 -0.1037 0.0536 0.0117 9472TIP3 H184990 1.446 11.787 1.933 -0.5052 -0.7598 0.2343 9472TIP3 H284991 1.518 11.657 1.959 0.6402 -0.2824 -0.4808 9473TIP3 OH284992 11.734 7.155 10.877 -0.7379 0.0123 -1.1608 9473TIP3 H184993 11.727 7.237 10.829 0.2751 -1.1227 -3.3945 9473TIP3 H284994 11.655 7.106 10.852 -1.5313 0.4052 0.4589 9474TIP3 OH284995 10.831 7.604 1.368 -0.0721 0.4358 0.0697 9474TIP3 H184996 10.771 7.530 1.377 0.3068 0.1776 0.5329 9474TIP3 H284997 10.858 7.623 1.458 -0.3014 1.2511 -0.0300 9475TIP3 OH284998 1.560 3.694 9.575 0.6754 0.1018 -0.3149 9475TIP3 H184999 1.585 3.709 9.666 -0.1462 -0.1043 -0.0477 9475TIP3 H285000 1.565 3.599 9.563 0.3299 0.0825 -0.3409 9476TIP3 OH285001 9.467 9.934 12.926 0.0078 -0.0122 -0.3484 9476TIP3 H185002 9.389 9.962 12.974 0.5844 -1.3839 1.4654 9476TIP3 H285003 9.444 9.849 12.890 -0.3000 0.8495 -2.3366 9477TIP3 OH285004 6.693 9.894 12.266 -0.0795 0.4070 -0.1584 9477TIP3 H185005 6.714 9.952 12.339 -0.8079 0.3174 0.1364 9477TIP3 H285006 6.777 9.858 12.238 0.1692 0.1745 0.8563 9478TIP3 OH285007 7.443 1.452 1.049 0.2811 0.3267 0.1318 9478TIP3 H185008 7.472 1.489 0.965 1.5297 1.1665 0.8975 9478TIP3 H285009 7.522 1.453 1.103 -0.5038 -0.2524 1.3091 9479TIP3 OH285010 10.359 11.466 12.610 -0.1214 0.0451 0.0932 9479TIP3 H185011 10.405 11.419 12.540 0.0775 0.2709 0.0688 9479TIP3 H285012 10.291 11.405 12.639 -0.7961 0.3021 -0.9141 9480TIP3 OH285013 5.982 4.168 2.076 0.3565 -0.3813 -0.2690 9480TIP3 H185014 6.068 4.185 2.039 -0.6988 0.6163 -2.4817 9480TIP3 H285015 5.937 4.252 2.072 -0.9604 -1.0322 0.1572 9481TIP3 OH285016 3.384 0.563 2.163 -0.0409 -0.0574 0.5987 9481TIP3 H185017 3.479 0.571 2.170 0.0962 0.4704 -1.3770 9481TIP3 H285018 3.351 0.629 2.225 0.9557 2.0712 -1.0113 9482TIP3 OH285019 9.668 8.283 1.942 -0.0724 -0.0270 -0.0690 9482TIP3 H185020 9.577 8.272 1.917 0.7537 -1.0101 -3.0566 9482TIP3 H285021 9.686 8.210 2.002 -0.9569 -0.5058 -0.3736 9483TIP3 OH285022 4.320 8.905 9.284 -0.4948 0.6550 0.2674 9483TIP3 H185023 4.253 8.941 9.342 0.8650 0.2760 2.1828 9483TIP3 H285024 4.398 8.958 9.302 0.2328 -0.1300 -0.4843 9484TIP3 OH285025 8.377 10.586 8.467 -0.4435 0.1579 0.0774 9484TIP3 H185026 8.449 10.606 8.407 0.7159 1.2894 1.7625 9484TIP3 H285027 8.317 10.532 8.415 1.0137 0.1924 -1.7485 9485TIP3 OH285028 1.132 9.639 2.783 0.6651 -0.1295 0.3815 9485TIP3 H185029 1.140 9.559 2.834 4.0164 0.8534 1.6411 9485TIP3 H285030 1.094 9.703 2.843 0.3190 -0.1397 0.1748 9486TIP3 OH285031 1.824 11.036 11.595 -0.2167 0.1338 0.0728 9486TIP3 H185032 1.819 11.126 11.563 2.3857 1.3163 2.5303 9486TIP3 H285033 1.789 11.040 11.684 -0.6320 -1.4500 0.0132 9487TIP3 OH285034 9.722 9.216 8.898 0.1981 0.5243 -0.0356 9487TIP3 H185035 9.810 9.180 8.890 -0.0542 -0.7276 2.1815 9487TIP3 H285036 9.666 9.151 8.855 0.1973 0.6303 -0.1977 9488TIP3 OH285037 10.307 2.217 2.199 -0.2008 0.3751 0.4508 9488TIP3 H185038 10.279 2.137 2.156 0.4766 0.6104 -0.4566 9488TIP3 H285039 10.256 2.220 2.280 -1.5161 -0.0576 -0.3431 9489TIP3 OH285040 4.475 7.842 1.949 0.0710 -0.3570 0.0723 9489TIP3 H185041 4.508 7.806 2.032 0.4620 1.1569 0.6177 9489TIP3 H285042 4.399 7.788 1.928 0.7165 -1.5757 0.7504 9490TIP3 OH285043 2.515 4.035 11.003 0.5759 -0.2025 0.0556 9490TIP3 H185044 2.434 3.983 11.009 0.4189 0.1425 1.0632 9490TIP3 H285045 2.581 3.972 10.975 0.4727 -1.0728 1.6666 9491TIP3 OH285046 9.345 10.400 3.785 0.1331 0.4386 0.0278 9491TIP3 H185047 9.324 10.347 3.707 0.6968 -1.7929 1.3092 9491TIP3 H285048 9.269 10.455 3.797 -1.2615 -1.2966 -0.4278 9492TIP3 OH285049 8.258 2.814 0.540 0.5237 0.7794 0.5253 9492TIP3 H185050 8.321 2.786 0.473 -0.6763 -0.3013 -0.1859 9492TIP3 H285051 8.234 2.734 0.586 0.7605 1.4024 1.7822 9493TIP3 OH285052 10.688 10.610 8.938 -0.1874 -0.3302 0.3191 9493TIP3 H185053 10.780 10.586 8.927 0.0787 -0.3549 2.3170 9493TIP3 H285054 10.653 10.546 9.001 -1.5604 -0.2608 -0.3246 9494TIP3 OH285055 6.869 3.013 3.547 -0.3240 0.3846 0.0338 9494TIP3 H185056 6.939 3.039 3.488 0.9212 2.1231 2.1342 9494TIP3 H285057 6.902 3.032 3.635 -2.3132 -1.4918 1.3135 9495TIP3 OH285058 8.440 4.131 1.446 -0.0146 -0.3210 0.3844 9495TIP3 H185059 8.362 4.079 1.466 -0.5125 0.2856 0.0541 9495TIP3 H285060 8.421 4.171 1.361 -0.0535 1.1707 1.0688 9496TIP3 OH285061 1.478 3.638 3.658 0.1442 -0.2919 0.1659 9496TIP3 H185062 1.563 3.617 3.695 0.4681 0.5954 -0.0449 9496TIP3 H285063 1.429 3.556 3.661 0.8385 -0.6929 0.7294 9497TIP3 OH285064 2.414 6.474 2.145 0.2296 -0.4851 0.6326 9497TIP3 H185065 2.411 6.384 2.176 -1.2665 -0.6165 0.1897 9497TIP3 H285066 2.472 6.519 2.207 2.1104 -2.0056 0.0781 9498TIP3 OH285067 6.966 10.062 11.924 0.4253 -0.0316 0.5360 9498TIP3 H185068 6.968 9.983 11.978 3.1120 -2.1555 -2.3401 9498TIP3 H285069 7.056 10.095 11.925 0.3917 0.3261 -1.8409 9499TIP3 OH285070 4.516 6.676 12.615 0.2494 -0.6193 0.5597 9499TIP3 H185071 4.609 6.654 12.612 0.6098 0.8407 0.5413 9499TIP3 H285072 4.509 6.760 12.571 -1.0002 -0.4414 1.0421 9500TIP3 OH285073 5.793 8.939 11.267 0.3926 0.7034 -0.1160 9500TIP3 H185074 5.779 8.968 11.357 -0.1403 -1.7000 0.6496 9500TIP3 H285075 5.826 8.850 11.275 1.9460 0.9829 -2.2955 9501TIP3 OH285076 2.051 10.979 0.207 -0.4996 0.0264 0.4362 9501TIP3 H185077 2.109 10.904 0.200 -0.9475 -0.6390 2.9962 9501TIP3 H285078 1.963 10.942 0.215 -0.8891 0.8810 0.3184 9502TIP3 OH285079 2.559 2.249 8.846 0.0083 0.2716 -0.3679 9502TIP3 H185080 2.492 2.242 8.778 -0.8401 -0.5491 0.5192 9502TIP3 H285081 2.525 2.196 8.918 0.5153 1.7765 1.0132 9503TIP3 OH285082 9.292 7.643 12.089 0.0814 0.1837 -0.1263 9503TIP3 H185083 9.324 7.693 12.013 1.1773 1.4555 1.1170 9503TIP3 H285084 9.259 7.709 12.149 -1.3152 -0.8549 0.2961 9504TIP3 OH285085 7.128 3.795 12.602 -0.0708 -0.0078 0.3977 9504TIP3 H185086 7.158 3.863 12.541 -0.0778 -1.0722 -0.8312 9504TIP3 H285087 7.054 3.836 12.648 -0.1536 0.7887 -0.4073 9505TIP3 OH285088 9.296 10.205 0.557 -0.3586 0.0477 -0.4202 9505TIP3 H185089 9.308 10.233 0.466 1.9738 0.2972 -0.0932 9505TIP3 H285090 9.280 10.111 0.552 -0.2496 0.0604 -1.0752 9506TIP3 OH285091 0.963 4.619 12.785 -0.4131 -0.4795 0.1401 9506TIP3 H185092 0.971 4.694 12.726 -1.2482 -0.4167 0.1025 9506TIP3 H285093 0.909 4.651 12.857 -0.2178 -0.8511 0.4579 9507TIP3 OH285094 2.472 6.678 2.297 -0.5663 -0.0208 0.0916 9507TIP3 H185095 2.444 6.769 2.306 0.8524 0.2835 2.2142 9507TIP3 H285096 2.523 6.661 2.376 0.6562 -2.1417 -1.0677 9508TIP3 OH285097 3.419 9.778 2.196 0.4853 -0.3583 -0.3584 9508TIP3 H185098 3.427 9.686 2.171 1.7218 -0.4597 0.3191 9508TIP3 H285099 3.337 9.806 2.157 1.2230 -1.0915 -2.5960 9509TIP3 OH285100 5.819 1.860 12.488 -0.1883 0.6173 -0.2922 9509TIP3 H185101 5.809 1.765 12.483 3.5517 0.0964 -1.1420 9509TIP3 H285102 5.805 1.890 12.398 0.3130 0.6100 -0.3765 9510TIP3 OH285103 9.896 8.744 0.884 0.0842 -0.0415 -0.4327 9510TIP3 H185104 9.923 8.678 0.820 -1.2040 -0.3403 -0.6974 9510TIP3 H285105 9.953 8.730 0.959 -1.9076 -3.3371 0.6431 9511TIP3 OH285106 6.081 8.762 8.555 0.5390 -0.0019 -0.0723 9511TIP3 H185107 6.105 8.695 8.491 -2.7153 -1.3233 -0.0971 9511TIP3 H285108 6.024 8.822 8.507 -0.5422 -0.0288 1.1119 9512TIP3 OH285109 0.603 6.102 1.278 -1.0674 0.3352 -0.5012 9512TIP3 H185110 0.639 6.134 1.361 -0.0767 0.6924 -1.0653 9512TIP3 H285111 0.511 6.084 1.298 -0.7995 0.2526 0.7212 9513TIP3 OH285112 2.419 5.744 9.588 -0.4154 -0.0396 0.4651 9513TIP3 H185113 2.361 5.715 9.658 0.6250 -2.0481 0.5620 9513TIP3 H285114 2.418 5.671 9.525 -1.0876 1.5760 -1.4762 9514TIP3 OH285115 9.256 10.688 4.426 0.1710 -0.0995 0.0277 9514TIP3 H185116 9.324 10.739 4.382 0.4081 -1.2079 -0.9390 9514TIP3 H285117 9.229 10.743 4.500 0.0812 1.6124 -1.2175 9515TIP3 OH285118 9.152 8.044 11.067 0.3123 0.2504 -0.1972 9515TIP3 H185119 9.198 8.020 10.987 -1.6105 0.6098 -1.4744 9515TIP3 H285120 9.202 8.117 11.103 0.6990 0.6832 -1.5727 9516TIP3 OH285121 1.794 1.366 10.020 -0.0055 -0.0225 -0.4053 9516TIP3 H185122 1.770 1.359 10.112 -0.7029 -0.1706 -0.5917 9516TIP3 H285123 1.854 1.292 10.006 0.3292 0.1682 -0.0071 9517TIP3 OH285124 9.840 7.076 8.703 -0.0577 -0.0130 0.3292 9517TIP3 H185125 9.772 7.015 8.732 -0.2490 0.9160 1.9638 9517TIP3 H285126 9.791 7.154 8.674 0.2635 0.9574 2.2321 9518TIP3 OH285127 2.313 3.479 8.971 -0.1699 0.6594 -0.5612 9518TIP3 H185128 2.387 3.426 9.000 -1.0473 0.4517 1.4537 9518TIP3 H285129 2.331 3.567 9.006 -1.2166 0.4169 0.6868 9519TIP3 OH285130 10.679 4.733 4.695 0.6028 -0.3285 -0.2296 9519TIP3 H185131 10.606 4.714 4.754 0.9233 2.8516 1.3731 9519TIP3 H285132 10.638 4.752 4.610 -0.4889 1.3315 0.6314 9520TIP3 OH285133 6.229 8.586 11.999 -0.1133 0.3484 0.1807 9520TIP3 H185134 6.257 8.571 12.089 1.0347 0.5396 -0.1309 9520TIP3 H285135 6.232 8.682 11.989 -4.2981 0.7921 1.1888 9521TIP3 OH285136 10.944 9.174 9.618 0.5485 0.3571 -0.6077 9521TIP3 H185137 11.035 9.150 9.633 -0.1545 -0.6405 3.6486 9521TIP3 H285138 10.903 9.094 9.587 0.8666 0.4802 -1.3754 9522TIP3 OH285139 7.734 1.635 10.213 -1.0930 0.2539 -0.2150 9522TIP3 H185140 7.727 1.539 10.210 0.6161 0.1144 -1.8056 9522TIP3 H285141 7.667 1.666 10.153 -2.0615 0.1055 0.7714 9523TIP3 OH285142 10.266 6.276 12.450 0.4463 0.6012 0.2596 9523TIP3 H185143 10.196 6.210 12.440 -0.1864 1.3592 -0.5112 9523TIP3 H285144 10.334 6.247 12.390 0.6625 0.0299 0.7740 9524TIP3 OH285145 10.670 1.896 3.946 0.0164 -0.2109 0.3074 9524TIP3 H185146 10.685 1.927 3.857 -1.4490 -1.4551 -0.4281 9524TIP3 H285147 10.657 1.976 3.997 1.5611 0.5541 -0.4166 9525TIP3 OH285148 9.159 5.145 9.351 0.3490 0.2400 -0.4813 9525TIP3 H185149 9.128 5.204 9.420 2.6760 1.1699 -0.1361 9525TIP3 H285150 9.218 5.199 9.298 1.6230 -1.4482 -0.8699 9526TIP3 OH285151 0.212 6.885 8.308 -0.2414 -0.3906 -0.4816 9526TIP3 H185152 0.261 6.953 8.355 -1.5746 0.1190 0.2400 9526TIP3 H285153 0.259 6.875 8.226 0.9459 0.2148 0.0856 9527TIP3 OH285154 9.000 10.728 11.454 0.0289 0.0955 0.3462 9527TIP3 H185155 9.034 10.659 11.510 1.3274 -0.0793 -0.6139 9527TIP3 H285156 9.026 10.810 11.497 2.9373 -0.0068 -0.9863 9528TIP3 OH285157 5.945 10.910 1.508 0.0066 0.1335 0.0956 9528TIP3 H185158 5.965 10.829 1.554 -1.1762 -0.7775 -0.9238 9528TIP3 H285159 5.855 10.931 1.534 0.2261 1.0128 0.1826 9529TIP3 OH285160 0.508 4.937 2.803 -0.3471 -0.0381 -0.2060 9529TIP3 H185161 0.595 4.897 2.812 -0.4183 -0.5895 -1.6934 9529TIP3 H285162 0.456 4.894 2.871 0.6200 0.5735 0.9609 9530TIP3 OH285163 7.912 4.303 9.957 -0.9920 0.1911 -0.1978 9530TIP3 H185164 7.985 4.352 9.918 -0.4075 0.5043 1.2099 9530TIP3 H285165 7.894 4.233 9.894 1.1726 -0.4777 -0.1712 9531TIP3 OH285166 5.151 10.817 2.400 -0.0583 -0.1447 -0.1155 9531TIP3 H185167 5.069 10.868 2.396 -0.2572 -0.5041 -0.9413 9531TIP3 H285168 5.123 10.726 2.389 0.2929 -0.4535 1.4142 9532TIP3 OH285169 8.728 4.610 0.304 0.1340 0.5295 0.3955 9532TIP3 H185170 8.679 4.653 0.234 -0.6578 0.5575 0.9504 9532TIP3 H285171 8.804 4.667 0.319 -0.1577 0.9888 0.1571 9533TIP3 OH285172 0.863 7.830 9.464 0.1071 -0.3999 0.8563 9533TIP3 H185173 0.916 7.754 9.487 1.8587 0.6804 0.6000 9533TIP3 H285174 0.834 7.865 9.548 2.2106 0.5853 1.2509 9534TIP3 OH285175 5.920 6.244 8.419 -0.3067 0.3577 -0.6053 9534TIP3 H185176 5.946 6.335 8.435 0.7781 -0.0377 -0.0231 9534TIP3 H285177 5.824 6.246 8.418 -0.3371 1.2363 1.1610 9535TIP3 OH285178 5.350 8.579 12.871 -0.3920 0.1374 -0.0973 9535TIP3 H185179 5.338 8.491 12.836 1.7273 -0.3547 0.2457 9535TIP3 H285180 5.422 8.616 12.821 -0.5114 1.2591 0.5111 9536TIP3 OH285181 11.858 7.603 3.252 0.2191 0.7188 -0.2910 9536TIP3 H185182 11.869 7.546 3.176 2.2801 0.9521 -0.2354 9536TIP3 H285183 11.811 7.549 3.316 -0.3684 0.0732 -1.2466 9537TIP3 OH285184 8.837 10.398 12.361 -0.4993 0.0734 -0.1087 9537TIP3 H185185 8.863 10.355 12.443 1.5916 0.1758 -0.6587 9537TIP3 H285186 8.788 10.331 12.313 0.9396 -1.0391 -0.0785 9538TIP3 OH285187 7.891 11.386 9.473 0.0849 -0.7153 -0.4659 9538TIP3 H185188 7.945 11.333 9.531 0.6784 0.1805 -0.1762 9538TIP3 H285189 7.853 11.453 9.530 1.0186 0.4426 -1.1541 9539TIP3 OH285190 1.819 5.951 1.181 0.3799 -0.5746 -0.5042 9539TIP3 H185191 1.724 5.956 1.174 0.3431 -1.4139 -0.6851 9539TIP3 H285192 1.845 5.885 1.118 1.3827 1.6977 -2.6464 9540TIP3 OH285193 9.103 9.731 9.027 -0.7497 -0.0576 0.6254 9540TIP3 H185194 9.112 9.638 9.046 -0.3794 -0.0542 0.4607 9540TIP3 H285195 9.163 9.774 9.087 -0.2495 0.0134 0.0779 9541TIP3 OH285196 10.739 5.481 11.987 -0.1082 -0.1184 0.4961 9541TIP3 H185197 10.673 5.503 12.052 -2.3588 -1.5665 -1.1471 9541TIP3 H285198 10.775 5.397 12.016 -1.0113 -0.6952 -0.0180 9542TIP3 OH285199 8.628 0.827 9.029 -0.1956 0.1613 -1.0591 9542TIP3 H185200 8.550 0.790 9.070 -0.4920 1.2219 -0.6444 9542TIP3 H285201 8.701 0.790 9.079 -0.4931 0.2682 -0.5378 9543TIP3 OH285202 10.767 10.432 9.935 0.3394 -0.1989 0.3746 9543TIP3 H185203 10.791 10.340 9.933 0.6663 -0.1275 0.7408 9543TIP3 H285204 10.841 10.475 9.979 0.6286 0.3783 -0.6557 9544TIP3 OH285205 9.203 3.036 9.659 0.2363 -0.2498 0.2458 9544TIP3 H185206 9.132 3.015 9.597 1.8762 1.2768 -2.3068 9544TIP3 H285207 9.234 2.951 9.689 -2.0125 -0.9801 0.7382 9545TIP3 OH285208 7.683 11.881 4.376 0.1232 0.3648 0.2677 9545TIP3 H185209 7.725 11.796 4.392 -1.4062 -0.2706 1.2148 9545TIP3 H285210 7.749 11.932 4.329 1.9594 -0.5061 1.7751 9546TIP3 OH285211 3.422 8.222 0.474 -0.4584 -0.3693 0.0253 9546TIP3 H185212 3.419 8.201 0.567 0.5352 0.5132 0.2704 9546TIP3 H285213 3.513 8.243 0.456 -0.8798 0.8983 -0.8120 9547TIP3 OH285214 0.951 8.682 10.530 -0.1837 0.0983 -0.1131 9547TIP3 H185215 0.904 8.620 10.585 -3.5684 -0.2176 -3.0274 9547TIP3 H285216 1.028 8.634 10.499 0.8177 -0.2848 2.7463 9548TIP3 OH285217 7.074 6.568 12.071 -0.2181 -0.2287 -0.1754 9548TIP3 H185218 7.007 6.504 12.047 -1.1588 0.7516 -0.2395 9548TIP3 H285219 7.077 6.566 12.166 0.4551 -1.0517 -0.2039 9549TIP3 OH285220 9.650 5.928 9.058 0.2043 -0.0242 -0.1429 9549TIP3 H185221 9.651 6.002 9.118 1.3625 1.0429 -1.4126 9549TIP3 H285222 9.692 5.961 8.979 -0.8171 -1.5436 -1.3619 9550TIP3 OH285223 10.389 6.392 9.540 -0.6136 0.4927 0.8338 9550TIP3 H185224 10.320 6.449 9.506 -0.5030 -0.2479 -0.7140 9550TIP3 H285225 10.356 6.304 9.525 0.8113 0.1118 -0.3546 9551TIP3 OH285226 1.159 6.795 9.412 0.1738 0.2035 -0.3083 9551TIP3 H185227 1.118 6.709 9.418 1.6656 -0.4790 0.5726 9551TIP3 H285228 1.087 6.854 9.388 -0.6877 -1.4099 -1.9177 9552TIP3 OH285229 8.810 5.043 10.011 -0.5655 -0.0118 -0.1620 9552TIP3 H185230 8.899 5.018 10.036 -0.6739 0.6558 0.9642 9552TIP3 H285231 8.755 5.008 10.080 -1.0256 0.7830 -0.1163 9553TIP3 OH285232 4.833 0.953 12.206 -0.1111 0.2676 -0.3697 9553TIP3 H185233 4.750 0.920 12.172 -0.3963 1.6214 -1.0588 9553TIP3 H285234 4.811 0.990 12.292 0.4109 -2.2001 0.9075 9554TIP3 OH285235 9.096 3.630 3.235 -0.6918 0.4488 0.1192 9554TIP3 H185236 9.156 3.655 3.164 -0.0630 -0.1318 0.4396 9554TIP3 H285237 9.022 3.590 3.190 -0.7001 0.8792 -0.2605 9555TIP3 OH285238 4.771 11.350 3.776 -0.3266 -0.4193 -0.3430 9555TIP3 H185239 4.704 11.301 3.823 0.1646 0.3101 1.1878 9555TIP3 H285240 4.825 11.283 3.734 -1.3056 -1.0526 -0.6123 9556TIP3 OH285241 3.279 9.702 0.108 0.0417 -0.7272 -0.6537 9556TIP3 H185242 3.314 9.613 0.109 0.4937 -0.5536 -0.8430 9556TIP3 H285243 3.207 9.700 0.172 1.4236 -0.6911 0.9819 9557TIP3 OH285244 6.001 7.632 12.168 -0.5321 -0.3386 -0.1451 9557TIP3 H185245 5.965 7.546 12.145 0.8193 -0.2412 -2.9371 9557TIP3 H285246 5.929 7.693 12.152 -1.1193 -0.7680 0.7130 9558TIP3 OH285247 8.939 10.132 4.349 -1.3016 -0.0157 -0.5730 9558TIP3 H185248 8.925 10.155 4.441 0.2408 0.2605 -0.3805 9558TIP3 H285249 8.979 10.045 4.352 -1.4808 -0.1152 -0.9970 9559TIP3 OH285250 9.279 3.293 0.614 0.1093 -0.1494 -0.7176 9559TIP3 H185251 9.189 3.313 0.639 0.4557 -0.2459 0.6814 9559TIP3 H285252 9.291 3.339 0.530 -1.3245 -0.3979 -1.0951 9560TIP3 OH285253 1.146 10.521 1.762 0.0415 -0.3665 0.2443 9560TIP3 H185254 1.060 10.485 1.784 0.4914 -1.1650 0.7476 9560TIP3 H285255 1.202 10.495 1.835 0.8241 -0.2784 -0.3176 9561TIP3 OH285256 8.209 11.357 4.930 0.2242 -0.7652 -0.2583 9561TIP3 H185257 8.118 11.388 4.930 0.7678 0.9202 -1.1216 9561TIP3 H285258 8.212 11.295 4.857 0.1726 0.5581 -1.4296 9562TIP3 OH285259 6.399 4.060 2.044 0.1743 -0.0274 0.7051 9562TIP3 H185260 6.379 3.977 1.999 2.2496 0.0999 -0.6140 9562TIP3 H285261 6.481 4.089 2.004 -0.8704 3.0789 0.5753 9563TIP3 OH285262 8.607 2.197 2.750 -0.0826 -0.6317 -0.0264 9563TIP3 H185263 8.656 2.267 2.793 -0.7762 0.6360 -1.2373 9563TIP3 H285264 8.675 2.143 2.710 0.4133 0.5630 -0.8673 9564TIP3 OH285265 10.593 3.847 2.699 0.1489 -0.2408 0.3878 9564TIP3 H185266 10.538 3.925 2.707 -0.0703 -0.4980 1.4505 9564TIP3 H285267 10.616 3.844 2.606 -0.5291 0.6162 0.1792 9565TIP3 OH285268 8.038 0.135 5.235 -0.6583 -0.1167 0.4864 9565TIP3 H185269 8.106 0.193 5.269 -0.1590 -0.3463 -0.1009 9565TIP3 H285270 7.957 0.168 5.273 -0.2278 0.2017 1.1410 9566TIP3 OH285271 3.131 0.379 10.912 0.0964 0.2807 -0.3704 9566TIP3 H185272 3.205 0.368 10.854 -0.8320 -1.0131 -1.3686 9566TIP3 H285273 3.109 0.290 10.941 -2.0612 0.3936 -1.4302 9567TIP3 OH285274 0.903 1.016 3.487 -0.0256 0.0871 0.0112 9567TIP3 H185275 0.895 1.063 3.570 2.3897 -1.3283 1.1727 9567TIP3 H285276 0.992 1.036 3.456 -0.4322 -0.4247 -1.5919 9568TIP3 OH285277 4.284 6.284 3.747 0.0681 0.2237 0.5620 9568TIP3 H185278 4.323 6.273 3.660 0.6552 0.1028 0.8385 9568TIP3 H285279 4.342 6.345 3.792 0.8087 -1.1244 1.5057 9569TIP3 OH285280 2.575 5.200 8.864 0.2509 -0.0925 -0.1999 9569TIP3 H185281 2.613 5.256 8.932 1.3637 -0.4315 -0.5210 9569TIP3 H285282 2.484 5.189 8.891 0.3031 0.9449 0.4687 9570TIP3 OH285283 1.135 8.337 1.044 0.0278 0.4932 0.6220 9570TIP3 H185284 1.079 8.262 1.025 0.2015 0.6261 -0.4998 9570TIP3 H285285 1.223 8.307 1.022 0.0724 1.0800 -0.0499 9571TIP3 OH285286 6.495 6.111 1.705 0.2542 -0.0785 0.3940 9571TIP3 H185287 6.440 6.186 1.730 -1.4783 -1.1900 0.0778 9571TIP3 H285288 6.433 6.039 1.694 1.5346 -0.8822 -2.0878 9572TIP3 OH285289 9.625 7.141 0.005 -0.3289 -0.4286 0.1066 9572TIP3 H185290 9.678 7.097 0.071 -1.1082 1.0950 1.8621 9572TIP3 H285291 9.546 7.088 -0.002 0.9240 -2.1966 -1.8417 9573TIP3 OH285292 6.077 7.541 1.861 -0.1170 -0.3683 0.4647 9573TIP3 H185293 6.087 7.449 1.837 1.2537 -0.1246 0.0511 9573TIP3 H285294 6.142 7.557 1.929 1.6196 0.9555 -1.3979 9574TIP3 OH285295 3.068 10.347 10.649 -0.9306 0.3750 0.5496 9574TIP3 H185296 3.124 10.360 10.572 -0.6229 -4.2437 -0.2683 9574TIP3 H285297 3.040 10.435 10.673 0.6120 2.2500 -3.5903 9575TIP3 OH285298 1.225 6.280 10.647 0.0138 0.3590 -0.8320 9575TIP3 H185299 1.219 6.333 10.567 0.1512 2.9087 0.7234 9575TIP3 H285300 1.135 6.271 10.677 0.0428 0.1980 -0.7933 9576TIP3 OH285301 3.101 2.173 2.756 -0.6437 0.1988 0.2900 9576TIP3 H185302 3.008 2.154 2.768 -0.5594 0.2990 1.1703 9576TIP3 H285303 3.134 2.099 2.705 -1.2310 0.2392 -0.1637 9577TIP3 OH285304 4.463 8.864 11.034 -0.3197 0.0291 0.3291 9577TIP3 H185305 4.435 8.889 10.946 -0.3129 0.9297 0.5681 9577TIP3 H285306 4.382 8.851 11.083 -0.3620 1.5813 0.7317 9578TIP3 OH285307 10.610 9.253 1.432 0.2158 -0.5427 0.6537 9578TIP3 H185308 10.696 9.215 1.449 1.2664 0.1023 -2.4941 9578TIP3 H285309 10.581 9.213 1.350 -1.7286 0.4929 0.7584 9579TIP3 OH285310 4.806 5.862 1.696 -0.5916 -0.2266 -0.1007 9579TIP3 H185311 4.899 5.849 1.717 -0.9180 -0.1402 1.5671 9579TIP3 H285312 4.803 5.864 1.601 1.2321 0.5193 -0.1895 9580TIP3 OH285313 6.276 7.098 9.503 -0.0421 -0.2342 -0.1119 9580TIP3 H185314 6.207 7.096 9.569 0.1148 -2.4396 0.0470 9580TIP3 H285315 6.232 7.129 9.424 -0.1597 2.7826 1.0063 9581TIP3 OH285316 7.434 7.543 11.436 -0.5987 0.0331 0.6553 9581TIP3 H185317 7.513 7.489 11.431 -0.1319 0.7685 -0.0695 9581TIP3 H285318 7.400 7.545 11.347 -0.9845 0.3910 0.8059 9582TIP3 OH285319 3.825 3.570 0.478 0.1071 -0.6639 0.0831 9582TIP3 H185320 3.853 3.657 0.505 -0.0609 -0.0606 -1.5560 9582TIP3 H285321 3.754 3.548 0.537 -0.1062 0.4829 0.2747 9583TIP3 OH285322 0.645 5.100 2.103 0.7096 0.2669 0.8217 9583TIP3 H185323 0.733 5.116 2.069 0.4991 0.1917 0.2299 9583TIP3 H285324 0.606 5.187 2.111 0.6361 0.2616 0.5298 9584TIP3 OH285325 4.482 9.906 10.214 -0.2040 0.2851 0.0695 9584TIP3 H185326 4.494 9.970 10.284 0.7565 0.2931 -0.0950 9584TIP3 H285327 4.570 9.872 10.197 -0.4329 0.2172 -1.0660 9585TIP3 OH285328 10.254 2.490 1.245 -0.0716 0.0072 -0.2961 9585TIP3 H185329 10.176 2.466 1.196 1.3016 -2.8666 -1.3044 9585TIP3 H285330 10.264 2.420 1.310 1.4245 0.5049 0.0523 9586TIP3 OH285331 1.969 10.637 3.315 -0.3026 -0.5122 0.3947 9586TIP3 H185332 1.993 10.659 3.405 0.6295 -0.5421 0.1647 9586TIP3 H285333 1.994 10.714 3.263 0.4156 -1.0050 -0.0189 9587TIP3 OH285334 8.760 1.072 10.937 0.3701 -0.0931 -0.5049 9587TIP3 H185335 8.712 1.149 10.967 -0.2276 0.1188 -1.9296 9587TIP3 H285336 8.825 1.106 10.876 1.2320 -0.5584 0.1314 9588TIP3 OH285337 2.298 8.527 4.324 -0.0399 0.3768 0.1533 9588TIP3 H185338 2.325 8.602 4.272 -1.1385 1.5055 1.1549 9588TIP3 H285339 2.380 8.483 4.347 0.6284 1.3517 -0.3120 9589TIP3 OH285340 6.488 2.191 3.757 0.4131 -0.3009 0.7396 9589TIP3 H185341 6.566 2.176 3.703 -1.1544 0.6563 -2.0098 9589TIP3 H285342 6.462 2.281 3.736 -3.4750 -1.6982 -1.4632 9590TIP3 OH285343 3.054 5.465 11.401 0.2545 -0.5129 0.6004 9590TIP3 H185344 3.015 5.488 11.485 1.0021 -0.9472 1.0772 9590TIP3 H285345 3.140 5.509 11.402 0.1820 -0.3452 -0.0283 9591TIP3 OH285346 11.483 2.626 9.561 0.4967 0.0301 -0.0690 9591TIP3 H185347 11.405 2.620 9.616 0.2458 1.4174 -0.2374 9591TIP3 H285348 11.545 2.678 9.612 0.6457 0.4520 -0.6628 9592TIP3 OH285349 11.094 7.127 11.970 -0.4621 -0.3383 -0.3102 9592TIP3 H185350 11.133 7.211 11.993 0.4365 -0.6242 -0.7440 9592TIP3 H285351 11.118 7.069 12.042 -1.9648 0.0165 0.5094 9593TIP3 OH285352 9.354 4.545 8.221 0.4794 -0.1351 -0.1621 9593TIP3 H185353 9.350 4.619 8.162 -1.2251 1.0498 1.3169 9593TIP3 H285354 9.275 4.494 8.201 0.6827 -0.5493 0.0711 9594TIP3 OH285355 2.034 11.786 12.555 -0.1580 -0.1597 0.9175 9594TIP3 H185356 2.109 11.804 12.611 0.3114 -0.5267 0.4169 9594TIP3 H285357 2.071 11.749 12.475 -0.6359 2.3026 -0.5401 9595TIP3 OH285358 11.259 7.450 3.988 0.9282 0.0665 0.1553 9595TIP3 H185359 11.279 7.537 3.951 -1.0456 -0.0832 -1.4472 9595TIP3 H285360 11.299 7.388 3.927 1.8574 -0.1903 0.9970 9596TIP3 OH285361 6.483 11.377 11.885 -1.1462 0.3817 -0.2351 9596TIP3 H185362 6.482 11.368 11.790 1.3299 -0.6738 -0.2365 9596TIP3 H285363 6.400 11.338 11.914 -1.1284 -0.9632 -1.8557 9597TIP3 OH285364 1.581 5.365 3.439 -0.1393 -0.2348 -0.2608 9597TIP3 H185365 1.548 5.396 3.355 0.6594 -0.2769 -0.5937 9597TIP3 H285366 1.556 5.272 3.441 -1.1955 0.0452 0.0747 9598TIP3 OH285367 0.829 7.239 12.772 -0.0571 -0.1843 -0.1227 9598TIP3 H185368 0.823 7.247 12.867 1.6186 0.0953 -0.0084 9598TIP3 H285369 0.885 7.162 12.758 -2.8815 -2.2401 -0.9816 9599TIP3 OH285370 4.734 9.928 11.425 0.4277 -0.5824 -0.1018 9599TIP3 H185371 4.743 9.877 11.506 2.4076 -0.5803 -0.2525 9599TIP3 H285372 4.645 9.911 11.396 0.2733 -2.1091 1.0841 9600TIP3 OH285373 0.952 3.631 1.894 0.2083 -0.6461 -0.2220 9600TIP3 H185374 1.000 3.676 1.964 -0.6907 1.6431 -1.0031 9600TIP3 H285375 1.000 3.652 1.814 -1.0411 0.1962 -0.7864 9601TIP3 OH285376 9.364 7.835 11.480 -0.0814 -0.1422 0.1825 9601TIP3 H185377 9.413 7.880 11.549 0.8004 -1.8996 0.7653 9601TIP3 H285378 9.277 7.876 11.482 0.1446 0.3312 1.8430 9602TIP3 OH285379 0.723 2.550 2.570 -0.3983 0.2777 0.1315 9602TIP3 H185380 0.643 2.527 2.522 1.0371 0.1586 -2.3796 9602TIP3 H285381 0.793 2.538 2.507 1.3705 3.1125 1.3492 9603TIP3 OH285382 4.807 1.598 1.940 0.5997 0.3237 0.1302 9603TIP3 H185383 4.788 1.683 1.901 0.2275 0.9020 1.4958 9603TIP3 H285384 4.855 1.550 1.872 -0.7754 0.9375 -1.3307 9604TIP3 OH285385 7.990 7.317 4.791 -0.3535 0.1390 -0.4064 9604TIP3 H185386 7.918 7.327 4.854 -0.2953 1.4395 -0.5132 9604TIP3 H285387 8.015 7.407 4.769 1.3592 -0.2680 -0.3125 9605TIP3 OH285388 3.426 9.253 3.824 0.5362 -0.1276 0.0687 9605TIP3 H185389 3.499 9.252 3.886 -0.5949 -1.3553 1.4865 9605TIP3 H285390 3.397 9.162 3.820 -0.9476 0.3342 -0.3664 9606TIP3 OH285391 7.201 5.435 9.931 -0.5207 -0.1701 0.2552 9606TIP3 H185392 7.167 5.488 10.004 -1.8473 -0.3061 -0.2320 9606TIP3 H285393 7.242 5.499 9.872 -2.6816 0.4771 -0.6554 9607TIP3 OH285394 11.170 1.713 8.723 0.3547 0.0587 0.4339 9607TIP3 H185395 11.167 1.619 8.707 -0.6229 0.1134 0.2465 9607TIP3 H285396 11.084 1.746 8.695 0.7105 1.0207 0.4096 9608TIP3 OH285397 10.903 5.947 1.453 -0.1331 -0.3933 0.2055 9608TIP3 H185398 10.953 6.020 1.491 -0.6003 0.9169 -1.5396 9608TIP3 H285399 10.954 5.920 1.377 0.3196 -2.3329 1.1484 9609TIP3 OH285400 9.265 2.418 3.530 0.4433 -0.2586 0.4614 9609TIP3 H185401 9.350 2.375 3.522 0.8913 0.3748 1.6223 9609TIP3 H285402 9.278 2.486 3.596 -0.5197 0.9882 -0.5653 9610TIP3 OH285403 4.287 10.991 9.190 -0.0582 -0.3749 0.4268 9610TIP3 H185404 4.282 11.054 9.118 2.8555 -0.1337 0.3277 9610TIP3 H285405 4.367 11.014 9.236 0.8413 -3.6754 0.7422 9611TIP3 OH285406 4.722 11.582 12.176 0.4016 0.1114 0.0600 9611TIP3 H185407 4.784 11.650 12.148 1.3237 0.0503 1.8111 9611TIP3 H285408 4.776 11.503 12.184 0.2975 0.2048 2.2509 9612TIP3 OH285409 9.822 0.560 13.018 -0.0437 -0.0489 -0.1177 9612TIP3 H185410 9.900 0.522 12.978 0.5624 -0.6989 1.5998 9612TIP3 H285411 9.832 0.654 13.004 1.4823 -0.0467 0.7535 9613TIP3 OH285412 4.435 1.453 1.623 -0.8796 0.1948 0.3797 9613TIP3 H185413 4.499 1.406 1.676 -1.3005 1.1075 1.7500 9613TIP3 H285414 4.480 1.533 1.596 -1.1030 0.3554 0.4793 9614TIP3 OH285415 8.232 0.283 1.303 0.1246 -0.3369 -0.3300 9614TIP3 H185416 8.235 0.362 1.357 0.1241 -0.4907 -0.1041 9614TIP3 H285417 8.273 0.309 1.221 -0.3057 0.0365 -0.4358 9615TIP3 OH285418 1.180 3.745 11.127 0.2328 0.1245 0.0178 9615TIP3 H185419 1.169 3.838 11.145 0.0023 -0.3416 2.7436 9615TIP3 H285420 1.130 3.729 11.047 -0.7494 2.1128 0.1865 9616TIP3 OH285421 11.858 8.337 0.760 0.0690 -0.1394 -0.2771 9616TIP3 H185422 11.875 8.276 0.687 1.6716 -1.5911 1.1886 9616TIP3 H285423 11.945 8.370 0.783 -0.0678 -1.2218 2.1435 9617TIP3 OH285424 0.578 11.381 1.066 0.0486 -0.3214 -0.0025 9617TIP3 H185425 0.551 11.289 1.063 -1.5664 -0.0163 2.4450 9617TIP3 H285426 0.512 11.424 1.120 -0.9781 2.9779 -3.4580 9618TIP3 OH285427 9.091 8.667 9.228 0.1888 0.3851 0.1385 9618TIP3 H185428 9.085 8.578 9.195 -0.1698 0.2572 0.5445 9618TIP3 H285429 9.185 8.687 9.224 0.4397 -0.4771 1.2465 9619TIP3 OH285430 0.145 6.946 9.109 -0.1403 -0.6484 0.1602 9619TIP3 H185431 0.140 6.991 9.025 1.0420 0.6598 0.7553 9619TIP3 H285432 0.054 6.930 9.133 -0.5024 -1.7389 -1.6882 9620TIP3 OH285433 4.409 7.395 0.740 0.6404 -0.1686 0.1556 9620TIP3 H185434 4.364 7.339 0.677 1.5638 -0.9138 0.1459 9620TIP3 H285435 4.400 7.483 0.703 -1.6832 -0.1160 0.6712 9621TIP3 OH285436 5.007 6.938 12.606 0.0146 -0.6849 -0.0524 9621TIP3 H185437 5.054 6.870 12.558 0.0478 -1.1855 0.6740 9621TIP3 H285438 5.056 6.949 12.687 -0.4137 -0.3302 0.1666 9622TIP3 OH285439 8.504 3.571 0.514 -0.1193 -0.5824 0.3471 9622TIP3 H185440 8.562 3.502 0.546 0.5845 0.0901 0.5550 9622TIP3 H285441 8.542 3.598 0.431 -0.5986 -0.6890 0.0874 9623TIP3 OH285442 11.347 0.691 1.470 -0.2420 0.2213 -0.2508 9623TIP3 H185443 11.382 0.753 1.533 -1.8441 1.3067 -0.3878 9623TIP3 H285444 11.299 0.627 1.522 0.2727 -0.1564 -0.2242 9624TIP3 OH285445 0.536 11.400 2.891 0.3372 0.6975 -0.4826 9624TIP3 H185446 0.484 11.430 2.816 -0.3778 1.2889 0.2345 9624TIP3 H285447 0.508 11.310 2.905 2.1656 -0.2791 -2.3593 9625TIP3 OH285448 10.272 1.450 2.153 0.0850 0.3924 0.4070 9625TIP3 H185449 10.337 1.456 2.083 1.8893 -0.4490 1.9124 9625TIP3 H285450 10.296 1.371 2.202 -2.4806 -0.2954 0.6867 9626TIP3 OH285451 4.760 4.369 4.491 0.8355 0.2108 0.3358 9626TIP3 H185452 4.790 4.280 4.472 -0.0942 -0.1898 0.7364 9626TIP3 H285453 4.676 4.376 4.446 0.1790 0.3659 1.5695 9627TIP3 OH285454 4.299 2.445 3.615 -0.2822 0.1250 0.0077 9627TIP3 H185455 4.340 2.527 3.645 1.8804 -0.9688 0.1972 9627TIP3 H285456 4.215 2.443 3.661 -0.6198 2.4618 -0.3804 9628TIP3 OH285457 0.821 1.219 10.552 0.5257 -0.0031 0.3101 9628TIP3 H185458 0.807 1.313 10.558 -0.0790 -0.1705 2.1756 9628TIP3 H285459 0.818 1.188 10.643 2.2223 -1.6176 -0.1232 9629TIP3 OH285460 4.550 0.591 10.336 -0.1670 -1.0297 -0.0179 9629TIP3 H185461 4.489 0.632 10.398 -0.6249 -1.0470 -0.4502 9629TIP3 H285462 4.571 0.506 10.376 1.3375 -0.1031 1.2267 9630TIP3 OH285463 2.595 2.774 4.512 -0.5271 0.1084 0.5798 9630TIP3 H185464 2.571 2.831 4.585 -0.7626 -0.4818 0.9703 9630TIP3 H285465 2.642 2.701 4.552 -1.3892 -0.6547 0.2635 9631TIP3 OH285466 9.474 4.930 9.171 0.5113 -0.3898 0.3120 9631TIP3 H185467 9.538 4.952 9.103 -0.6779 -0.4803 -0.8820 9631TIP3 H285468 9.389 4.949 9.131 -0.3583 -2.7508 0.8856 9632TIP3 OH285469 8.403 7.119 10.334 0.5443 -0.5721 -0.0731 9632TIP3 H185470 8.388 7.069 10.414 -0.4048 -3.7476 -2.0373 9632TIP3 H285471 8.447 7.057 10.276 -2.6485 0.0482 -3.4886 9633TIP3 OH285472 1.492 9.662 2.141 0.3368 -0.3912 -0.0187 9633TIP3 H185473 1.415 9.704 2.178 0.7205 -1.1973 1.7832 9633TIP3 H285474 1.491 9.688 2.049 -0.2572 2.3186 0.6641 9634TIP3 OH285475 7.323 7.238 12.303 -0.3624 -0.0716 -0.0835 9634TIP3 H185476 7.400 7.292 12.284 -0.1941 -0.1702 0.3017 9634TIP3 H285477 7.320 7.233 12.399 -1.1957 0.4176 -0.0781 9635TIP3 OH285478 2.121 8.146 12.161 0.4906 0.9106 0.3804 9635TIP3 H185479 2.216 8.153 12.145 0.4784 -0.7179 -0.6238 9635TIP3 H285480 2.114 8.086 12.236 0.2459 -0.2024 -0.5041 9636TIP3 OH285481 0.991 11.615 10.333 0.5304 -0.0290 0.1068 9636TIP3 H185482 0.940 11.537 10.355 0.7130 0.0928 1.0112 9636TIP3 H285483 0.928 11.675 10.294 0.2568 -0.3860 -0.0026 9637TIP3 OH285484 9.070 6.999 8.730 0.0521 0.3949 -0.1340 9637TIP3 H185485 9.035 7.036 8.649 -1.3745 0.2865 0.4117 9637TIP3 H285486 9.118 6.921 8.703 0.1969 0.7539 -0.9376 9638TIP3 OH285487 5.371 0.342 8.312 0.1158 0.3592 -0.0373 9638TIP3 H185488 5.285 0.313 8.284 0.2364 0.0594 -0.1068 9638TIP3 H285489 5.401 0.400 8.242 -0.2809 0.9529 0.2789 9639TIP3 OH285490 9.259 3.496 10.320 0.6667 -0.2824 0.0170 9639TIP3 H185491 9.213 3.485 10.236 1.3990 -0.2770 -0.3936 9639TIP3 H285492 9.194 3.473 10.386 0.1872 -0.6407 -0.5666 9640TIP3 OH285493 1.973 0.829 2.159 -0.1264 0.0641 0.0663 9640TIP3 H185494 1.943 0.782 2.237 -0.0691 -0.6229 -0.3194 9640TIP3 H285495 1.928 0.914 2.164 -0.3294 -0.0717 0.7063 9641TIP3 OH285496 5.905 3.728 9.842 -0.0431 -0.0295 -0.0402 9641TIP3 H185497 5.934 3.811 9.805 -1.9360 0.0721 -1.4763 9641TIP3 H285498 5.811 3.727 9.827 -0.0018 -2.6919 -0.6123 9642TIP3 OH285499 0.408 11.172 11.846 -0.2831 -0.1734 -0.4242 9642TIP3 H185500 0.426 11.148 11.937 -0.8086 1.3542 0.1226 9642TIP3 H285501 0.338 11.237 11.852 0.5873 0.9689 -1.8054 9643TIP3 OH285502 8.256 9.134 3.038 0.0122 -0.1676 0.7532 9643TIP3 H185503 8.243 9.175 2.953 -0.2482 1.0241 1.3482 9643TIP3 H285504 8.334 9.080 3.028 0.2878 0.3836 -0.0863 9644TIP3 OH285505 5.375 1.310 10.041 -0.8425 -0.1036 0.3719 9644TIP3 H185506 5.319 1.383 10.014 -1.1830 -0.4915 0.0259 9644TIP3 H285507 5.402 1.333 10.130 -0.6530 0.6187 0.1315 9645TIP3 OH285508 8.705 3.410 13.015 0.0452 0.4215 -0.0991 9645TIP3 H185509 8.788 3.367 13.040 -0.7556 -1.3458 -0.3242 9645TIP3 H285510 8.732 3.487 12.966 1.5678 0.0094 0.0328 9646TIP3 OH285511 10.371 5.164 0.919 0.7340 -0.5375 -0.2911 9646TIP3 H185512 10.375 5.137 1.010 2.2900 -1.3785 -0.5851 9646TIP3 H285513 10.368 5.083 0.869 -0.8558 -0.0871 -0.9900 9647TIP3 OH285514 1.541 8.030 11.329 0.0156 -0.4262 -0.1625 9647TIP3 H185515 1.541 8.114 11.283 -2.4988 -1.6412 -2.6861 9647TIP3 H285516 1.523 7.965 11.260 -0.6264 -2.7920 2.0698 9648TIP3 OH285517 9.716 9.564 10.514 0.2120 0.0997 0.4784 9648TIP3 H185518 9.765 9.517 10.581 -0.0743 -0.3410 0.3800 9648TIP3 H285519 9.749 9.654 10.519 1.1818 -0.2359 0.2641 9649TIP3 OH285520 0.491 9.328 1.383 -0.3781 0.3992 -0.3162 9649TIP3 H185521 0.503 9.411 1.337 0.4843 0.3604 -0.1905 9649TIP3 H285522 0.473 9.265 1.314 1.1077 0.3029 -0.6526 9650TIP3 OH285523 9.662 10.802 4.844 0.1255 0.0159 -0.3696 9650TIP3 H185524 9.701 10.807 4.757 -0.3633 2.1936 -0.5096 9650TIP3 H285525 9.568 10.808 4.829 0.0015 -0.1483 0.2985 9651TIP3 OH285526 2.782 1.870 2.339 0.1736 -0.5648 -0.6365 9651TIP3 H185527 2.824 1.848 2.256 -1.0773 -0.1162 -1.4085 9651TIP3 H285528 2.698 1.909 2.315 -0.4358 -0.8655 0.8431 9652TIP3 OH285529 6.156 8.876 9.600 -0.0155 0.4335 0.4961 9652TIP3 H185530 6.248 8.866 9.576 0.1072 1.3642 0.5640 9652TIP3 H285531 6.130 8.789 9.632 0.5455 -0.1146 -0.4898 9653TIP3 OH285532 1.937 5.220 1.678 0.2854 -0.0476 0.5028 9653TIP3 H185533 1.934 5.252 1.588 -0.1001 -0.4367 0.3746 9653TIP3 H285534 1.974 5.293 1.728 1.0021 -0.0284 -0.0495 9654TIP3 OH285535 3.107 1.176 12.519 -0.2524 -0.5543 -0.3142 9654TIP3 H185536 3.189 1.212 12.552 -0.5380 0.2830 -0.4719 9654TIP3 H285537 3.081 1.237 12.450 -0.1165 -1.7825 -1.4787 9655TIP3 OH285538 0.049 11.132 12.575 -0.4078 -0.1410 0.2941 9655TIP3 H185539 0.084 11.205 12.626 -0.9198 -0.8437 1.6912 9655TIP3 H285540 -0.038 11.117 12.612 -2.0450 1.1647 -2.6813 9656TIP3 OH285541 0.031 8.365 2.665 -0.2241 0.1029 -0.5456 9656TIP3 H185542 0.018 8.414 2.583 -0.8289 0.5392 -0.1962 9656TIP3 H285543 0.058 8.278 2.636 1.2779 0.7467 -1.1761 9657TIP3 OH285544 4.262 3.468 12.353 -0.0988 0.0703 -0.2963 9657TIP3 H185545 4.200 3.539 12.336 1.4648 1.5205 -0.2250 9657TIP3 H285546 4.259 3.414 12.274 -1.3008 0.2013 -0.3552 9658TIP3 OH285547 1.994 6.928 12.312 -0.3083 -0.1926 -0.3078 9658TIP3 H185548 1.910 6.974 12.306 0.8311 2.2565 1.0269 9658TIP3 H285549 1.993 6.888 12.399 -0.6890 -1.5279 -0.9006 9659TIP3 OH285550 9.500 9.071 3.938 -0.1847 -0.2577 0.4894 9659TIP3 H185551 9.522 9.028 3.856 0.5860 2.0334 -0.5721 9659TIP3 H285552 9.405 9.072 3.940 -0.4084 3.3506 -2.5765 9660TIP3 OH285553 7.192 6.567 1.678 0.6545 0.3509 0.3255 9660TIP3 H185554 7.128 6.637 1.682 -0.5590 -0.6386 -0.8625 9660TIP3 H285555 7.273 6.609 1.648 1.2387 1.9823 3.6841 9661TIP3 OH285556 0.258 5.083 9.332 0.2922 0.2521 0.0818 9661TIP3 H185557 0.213 5.140 9.394 0.8762 2.3304 -1.2794 9661TIP3 H285558 0.187 5.038 9.285 -0.2399 0.7433 0.4038 9662TIP3 OH285559 8.586 3.155 3.410 -0.1510 0.3177 0.2596 9662TIP3 H185560 8.553 3.198 3.332 -1.7044 -0.0273 0.6855 9662TIP3 H285561 8.679 3.174 3.411 -0.1326 0.4829 -1.5666 9663TIP3 OH285562 11.483 2.166 3.807 -0.0074 -0.1874 0.3361 9663TIP3 H185563 11.562 2.170 3.753 -0.2223 1.9111 0.0904 9663TIP3 H285564 11.458 2.074 3.807 0.1619 -0.3311 -2.8909 9664TIP3 OH285565 2.394 0.371 12.591 -0.1412 -0.1146 0.2511 9664TIP3 H185566 2.333 0.328 12.531 1.3101 -2.3629 0.2791 9664TIP3 H285567 2.372 0.464 12.585 -2.1080 -0.6108 -1.3533 9665TIP3 OH285568 3.237 10.635 12.557 -0.4271 -0.0466 0.4408 9665TIP3 H185569 3.144 10.618 12.545 -0.2647 -0.6298 -0.0971 9665TIP3 H285570 3.280 10.570 12.500 0.3254 -0.5274 1.5331 9666TIP3 OH285571 5.149 8.265 3.006 0.4665 -0.2348 0.3333 9666TIP3 H185572 5.143 8.292 3.098 1.7095 -0.8696 0.6293 9666TIP3 H285573 5.065 8.223 2.988 0.1750 -0.0350 1.1675 9667TIP3 OH285574 1.910 11.715 0.221 -0.1715 -0.5085 0.4728 9667TIP3 H185575 1.888 11.628 0.254 0.9411 -1.0135 -0.0770 9667TIP3 H285576 1.995 11.735 0.259 0.2378 -0.2819 -0.5295 9668TIP3 OH285577 7.406 7.906 3.816 -0.0925 -0.8407 0.0578 9668TIP3 H185578 7.473 7.849 3.854 1.2416 -0.6812 -1.9128 9668TIP3 H285579 7.435 7.994 3.836 1.6989 -0.6552 -2.7435 9669TIP3 OH285580 4.311 9.047 0.498 -0.1859 -0.0895 -0.0540 9669TIP3 H185581 4.263 9.063 0.579 -0.6144 0.3174 -0.3871 9669TIP3 H285582 4.290 8.957 0.475 2.4528 -1.4017 1.9785 9670TIP3 OH285583 10.186 6.372 10.843 -0.5805 0.4999 0.0868 9670TIP3 H185584 10.274 6.344 10.820 -0.3874 1.2769 -0.1532 9670TIP3 H285585 10.195 6.465 10.866 -1.7430 1.3629 -2.5214 9671TIP3 OH285586 11.133 3.113 0.297 0.4141 -0.0654 0.0909 9671TIP3 H185587 11.079 3.040 0.268 -0.2735 0.8258 -0.9764 9671TIP3 H285588 11.112 3.124 0.390 1.1778 -1.7502 0.4875 9672TIP3 OH285589 11.484 7.760 0.945 0.3180 -0.2540 0.1451 9672TIP3 H185590 11.536 7.732 1.021 2.4211 1.6080 -0.4913 9672TIP3 H285591 11.435 7.835 0.977 1.4527 0.7340 -0.3690 9673TIP3 OH285592 8.901 7.928 8.637 -0.1491 -0.0664 -0.1869 9673TIP3 H185593 8.926 7.870 8.565 -1.4518 0.3838 -1.0496 9673TIP3 H285594 8.972 7.920 8.701 0.1158 -1.9564 -0.6535 9674TIP3 OH285595 9.679 4.669 13.014 0.2427 -0.5840 -0.1143 9674TIP3 H185596 9.738 4.657 12.940 2.4468 2.8559 0.8619 9674TIP3 H285597 9.650 4.760 13.006 1.4273 0.2966 3.7190 9675TIP3 OH285598 7.865 10.904 0.074 0.1552 -0.2640 0.5131 9675TIP3 H185599 7.776 10.869 0.064 0.3839 -0.8650 0.5813 9675TIP3 H285600 7.855 10.998 0.059 -0.6956 -0.1431 1.6763 9676TIP3 OH285601 11.289 2.671 0.269 -0.3491 0.8117 -0.1078 9676TIP3 H185602 11.258 2.709 0.351 -0.9034 0.7021 -0.2587 9676TIP3 H285603 11.308 2.580 0.291 -0.5389 0.7708 -0.1084 9677TIP3 OH285604 1.188 7.884 4.163 -0.3650 -0.2883 -0.0907 9677TIP3 H185605 1.244 7.942 4.215 0.0594 -0.4321 -0.3896 9677TIP3 H285606 1.104 7.885 4.210 -0.2278 0.2111 0.1564 9678TIP3 OH285607 4.647 10.502 3.557 0.0441 -0.0499 -0.4011 9678TIP3 H185608 4.717 10.467 3.503 0.2639 0.4371 -0.4390 9678TIP3 H285609 4.566 10.465 3.520 0.2976 -0.8937 -0.1380 9679TIP3 OH285610 9.602 10.948 5.349 -0.6113 0.3321 -0.1812 9679TIP3 H185611 9.557 10.888 5.289 -0.4469 1.1597 -1.1536 9679TIP3 H285612 9.693 10.948 5.320 0.3453 -2.0714 2.3730 9680TIP3 OH285613 7.184 8.770 12.155 -0.5225 0.5174 -1.6400 9680TIP3 H185614 7.172 8.675 12.143 -1.5569 0.5945 -1.3373 9680TIP3 H285615 7.173 8.783 12.249 -0.0772 0.9034 -1.6397 9681TIP3 OH285616 5.541 6.700 3.331 0.1704 0.3796 -0.4056 9681TIP3 H185617 5.498 6.755 3.266 -2.5496 -0.4467 0.5578 9681TIP3 H285618 5.475 6.636 3.357 2.5160 -2.0593 0.0687 9682TIP3 OH285619 11.096 5.118 3.511 0.7557 -0.1424 0.4124 9682TIP3 H185620 11.068 5.166 3.433 0.1251 0.4825 1.0140 9682TIP3 H285621 11.055 5.032 3.502 0.3991 0.0432 0.2234 9683TIP3 OH285622 6.766 10.426 2.291 -0.2360 0.3639 -0.3717 9683TIP3 H185623 6.776 10.341 2.248 -0.0565 0.3399 -0.2819 9683TIP3 H285624 6.804 10.489 2.230 0.3695 0.2847 -0.0819 9684TIP3 OH285625 8.727 5.602 4.455 0.7830 -0.2972 0.0468 9684TIP3 H185626 8.677 5.523 4.476 -1.2575 0.6590 -0.9428 9684TIP3 H285627 8.770 5.626 4.538 0.2459 -1.6087 0.7359 9685TIP3 OH285628 10.079 9.083 1.521 0.4686 -0.0801 -0.3595 9685TIP3 H185629 10.144 9.048 1.460 1.2437 -0.3621 0.5893 9685TIP3 H285630 10.070 9.015 1.588 0.4770 0.6649 0.4304 9686TIP3 OH285631 4.161 9.483 1.705 0.3278 -0.2696 -0.1777 9686TIP3 H185632 4.184 9.567 1.668 0.8320 -0.8762 -1.2782 9686TIP3 H285633 4.089 9.450 1.650 -0.4704 -0.1901 0.7733 9687TIP3 OH285634 0.087 0.884 8.240 -0.2174 -0.4145 0.0783 9687TIP3 H185635 0.155 0.876 8.173 -1.8112 -1.5915 -1.4976 9687TIP3 H285636 0.103 0.969 8.281 0.6295 0.5000 -2.0263 9688TIP3 OH285637 2.252 6.318 12.702 0.0162 -0.1126 -0.0044 9688TIP3 H185638 2.299 6.355 12.627 0.5269 -1.4739 -0.3886 9688TIP3 H285639 2.275 6.374 12.776 0.6938 0.3797 -0.5831 9689TIP3 OH285640 4.144 6.332 12.292 0.1578 -0.2264 0.0306 9689TIP3 H185641 4.128 6.254 12.240 -2.7436 0.8917 -0.9883 9689TIP3 H285642 4.210 6.306 12.356 -1.5171 -3.8811 0.5369 9690TIP3 OH285643 1.061 0.736 2.824 -0.1479 0.3128 -0.7901 9690TIP3 H185644 1.131 0.674 2.843 -0.3275 0.0069 -1.1140 9690TIP3 H285645 1.083 0.814 2.875 1.2651 0.7971 -2.0617 9691TIP3 OH285646 10.670 8.242 1.212 0.5150 -0.1306 -0.1133 9691TIP3 H185647 10.693 8.315 1.155 -0.1628 0.0843 -0.1302 9691TIP3 H285648 10.710 8.263 1.296 3.1648 -1.3774 -0.9497 9692TIP3 OH285649 6.511 5.726 3.907 -0.1593 -0.0918 0.4047 9692TIP3 H185650 6.472 5.804 3.869 1.6650 1.0121 0.6321 9692TIP3 H285651 6.548 5.757 3.990 1.4305 -0.9365 0.0569 9693TIP3 OH285652 7.780 4.457 10.881 -0.2441 -0.3241 -0.4735 9693TIP3 H185653 7.874 4.469 10.888 0.2054 -2.7599 -1.3858 9693TIP3 H285654 7.746 4.545 10.862 1.8612 0.5324 -0.5211 9694TIP3 OH285655 11.737 6.249 11.708 0.2706 0.1504 -0.5199 9694TIP3 H185656 11.814 6.259 11.765 -0.6868 0.2894 0.8151 9694TIP3 H285657 11.665 6.287 11.759 -0.9838 -1.4201 -1.0506 9695TIP3 OH285658 5.746 8.379 2.780 0.1346 0.5692 0.1700 9695TIP3 H185659 5.677 8.323 2.745 -0.1268 1.2859 -0.4877 9695TIP3 H285660 5.827 8.328 2.768 -0.2562 -0.2458 0.8926 9696TIP3 OH285661 4.707 5.726 2.516 -0.4556 -0.8992 0.0623 9696TIP3 H185662 4.793 5.723 2.559 -1.2456 -0.4379 1.7691 9696TIP3 H285663 4.659 5.793 2.565 -2.0025 -1.5947 -0.4535 9697TIP3 OH285664 1.077 4.479 3.807 -0.3108 -0.1647 0.2954 9697TIP3 H185665 1.129 4.470 3.887 -2.5816 1.3140 2.0700 9697TIP3 H285666 1.030 4.396 3.800 -0.6246 -0.0532 0.9363 9698TIP3 OH285667 11.863 6.581 8.223 -0.3888 0.0434 0.3893 9698TIP3 H185668 11.952 6.558 8.200 -0.1955 3.1717 -2.8580 9698TIP3 H285669 11.811 6.505 8.198 1.1978 -1.2610 0.9497 9699TIP3 OH285670 5.353 7.253 1.286 0.7301 -0.2197 0.1011 9699TIP3 H185671 5.263 7.248 1.255 0.3160 -2.5179 1.4612 9699TIP3 H285672 5.405 7.264 1.206 -0.7001 1.0459 -0.7036 9700TIP3 OH285673 8.129 9.153 10.308 -0.2304 -0.5816 -0.4019 9700TIP3 H185674 8.105 9.211 10.381 0.1988 2.3363 -2.4117 9700TIP3 H285675 8.045 9.132 10.267 -0.4573 -2.0923 0.7585 9701TIP3 OH285676 4.265 1.860 1.708 -0.3428 -0.7712 0.2554 9701TIP3 H185677 4.330 1.886 1.773 -2.2348 1.4538 1.4257 9701TIP3 H285678 4.193 1.923 1.720 -1.3699 -1.1384 -3.1016 9702TIP3 OH285679 3.335 8.542 9.811 -0.0725 0.2621 -0.4006 9702TIP3 H185680 3.402 8.557 9.878 -0.1944 0.2015 -0.2647 9702TIP3 H285681 3.377 8.485 9.747 -1.7467 -4.9972 2.5952 9703TIP3 OH285682 0.413 11.674 2.418 -0.7553 0.5354 -0.0116 9703TIP3 H185683 0.401 11.756 2.372 1.3300 0.4318 -0.8674 9703TIP3 H285684 0.439 11.611 2.351 1.1683 0.0803 1.0633 9704TIP3 OH285685 1.379 5.566 11.349 -0.2862 -0.3759 0.4696 9704TIP3 H185686 1.310 5.597 11.407 -0.2509 -0.4433 0.5475 9704TIP3 H285687 1.350 5.480 11.320 -0.7035 0.0140 -0.2806 9705TIP3 OH285688 2.817 2.154 3.636 0.1515 0.2407 0.2233 9705TIP3 H185689 2.867 2.142 3.555 -1.5729 -2.2335 -0.6066 9705TIP3 H285690 2.780 2.242 3.630 2.8503 1.4578 0.0529 9706TIP3 OH285691 9.752 6.190 3.913 -0.3494 -0.5674 -0.4713 9706TIP3 H185692 9.690 6.169 3.983 0.2001 -1.5132 -0.2592 9706TIP3 H285693 9.701 6.243 3.851 -1.2912 -1.0868 -0.1538 9707TIP3 OH285694 2.233 10.925 11.310 0.4091 -0.6327 -0.0924 9707TIP3 H185695 2.301 10.933 11.243 0.4946 0.4391 0.1019 9707TIP3 H285696 2.268 10.972 11.386 -0.9307 0.8468 -0.3176 9708TIP3 OH285697 7.529 10.956 2.271 0.2620 0.5807 -0.0997 9708TIP3 H185698 7.486 10.948 2.356 -0.0685 -1.4652 -0.4120 9708TIP3 H285699 7.622 10.960 2.291 0.2815 -1.3079 0.3364 9709TIP3 OH285700 2.502 7.559 10.262 -0.1140 0.3347 0.0176 9709TIP3 H185701 2.462 7.504 10.195 0.7671 -2.1426 1.3764 9709TIP3 H285702 2.430 7.589 10.316 -0.7093 1.3999 -1.3128 9710TIP3 OH285703 2.032 5.236 12.685 0.3224 -0.1434 -0.1200 9710TIP3 H185704 2.067 5.149 12.667 -0.7885 -1.0269 1.6190 9710TIP3 H285705 2.073 5.261 12.768 1.6325 1.6246 -1.2230 9711TIP3 OH285706 11.855 11.594 10.299 0.1734 -0.5211 0.8789 9711TIP3 H185707 11.931 11.544 10.271 0.2373 0.6166 -1.1786 9711TIP3 H285708 11.891 11.666 10.350 0.6098 0.5666 -0.9079 9712TIP3 OH285709 1.308 11.400 4.255 -0.5328 0.1280 -0.4046 9712TIP3 H185710 1.269 11.441 4.333 0.5616 1.3159 -0.4480 9712TIP3 H285711 1.237 11.401 4.190 -1.0043 0.5103 0.1017 9713TIP3 OH285712 3.455 10.084 12.134 -0.4328 -0.0101 0.1225 9713TIP3 H185713 3.509 10.125 12.202 0.2242 -0.9201 0.1702 9713TIP3 H285714 3.380 10.049 12.181 1.5556 -3.5417 1.0431 9714TIP3 OH285715 3.349 0.719 2.928 0.2721 0.6458 -0.3764 9714TIP3 H185716 3.294 0.742 3.003 -0.0082 0.3927 -0.5034 9714TIP3 H285717 3.430 0.688 2.966 -0.6985 -1.7237 -0.0925 9715TIP3 OH285718 6.364 3.500 11.948 -0.0894 0.4975 0.0528 9715TIP3 H185719 6.377 3.422 12.003 -2.3684 0.0639 0.0630 9715TIP3 H285720 6.348 3.571 12.010 0.9800 0.7814 0.0166 9716TIP3 OH285721 8.531 9.463 11.467 -0.1967 -0.2095 0.0976 9716TIP3 H185722 8.594 9.397 11.438 1.4511 1.3084 0.0502 9716TIP3 H285723 8.474 9.478 11.391 1.5531 0.8168 -1.0761 9717TIP3 OH285724 11.725 2.237 3.665 -0.2854 -0.1649 -0.2839 9717TIP3 H185725 11.799 2.243 3.605 -0.2427 -0.6397 -0.2797 9717TIP3 H285726 11.746 2.163 3.723 -0.6728 -0.1855 -0.1654 9718TIP3 OH285727 2.078 4.205 10.706 -0.3730 -0.2448 -0.1945 9718TIP3 H185728 2.067 4.126 10.759 1.3221 -1.7006 -1.8489 9718TIP3 H285729 2.171 4.206 10.684 -0.6898 1.2629 -1.6787 9719TIP3 OH285730 8.957 9.121 12.543 0.4886 -0.6371 -0.0477 9719TIP3 H185731 8.991 9.126 12.633 -0.2026 -2.2145 0.3411 9719TIP3 H285732 8.889 9.188 12.539 0.8695 -0.2154 0.4533 9720TIP3 OH285733 0.445 4.212 1.628 -0.3533 -0.1238 -0.4596 9720TIP3 H185734 0.431 4.295 1.675 1.1823 -0.2490 0.2529 9720TIP3 H285735 0.356 4.180 1.611 -0.9710 0.7394 0.9264 9721TIP3 OH285736 5.081 8.640 8.895 -0.2181 -0.4468 0.1368 9721TIP3 H185737 5.038 8.599 8.969 1.5956 0.4679 1.8004 9721TIP3 H285738 5.125 8.567 8.850 -2.4284 -1.2077 -0.9174 9722TIP3 OH285739 4.327 11.641 0.428 0.3236 -0.3802 0.2861 9722TIP3 H185740 4.247 11.643 0.376 1.3348 -0.9265 -1.3779 9722TIP3 H285741 4.396 11.619 0.365 1.7727 -0.0351 1.6782 9723TIP3 OH285742 10.760 1.284 2.677 -0.1705 -0.0043 -0.2193 9723TIP3 H185743 10.792 1.206 2.630 0.8539 0.8099 -0.9263 9723TIP3 H285744 10.691 1.251 2.734 0.0410 -1.3874 -0.7224 9724TIP3 OH285745 7.452 7.342 7.624 0.5168 0.0701 -0.8746 9724TIP3 H185746 7.398 7.281 7.674 0.1348 0.6950 -0.5195 9724TIP3 H285747 7.531 7.352 7.676 -0.4176 1.7389 0.3043 9725TIP3 OH285748 8.912 10.319 1.630 0.0007 -0.0752 -0.2213 9725TIP3 H185749 8.885 10.279 1.548 3.2741 -1.5970 -0.7230 9725TIP3 H285750 8.935 10.245 1.687 0.7904 0.9894 0.9179 9726TIP3 OH285751 11.366 9.567 8.683 -0.1698 -0.0327 0.4715 9726TIP3 H185752 11.452 9.561 8.639 0.3254 1.1752 1.2391 9726TIP3 H285753 11.309 9.605 8.617 0.2019 0.3524 0.3652 9727TIP3 OH285754 9.322 6.634 2.870 -0.5480 0.3577 1.1564 9727TIP3 H185755 9.376 6.646 2.792 -0.8065 2.7700 1.2864 9727TIP3 H285756 9.244 6.688 2.854 0.4718 2.9667 4.0592 9728TIP3 OH285757 1.533 11.354 10.927 -0.4204 -0.3538 0.2568 9728TIP3 H185758 1.530 11.442 10.967 -0.1463 -0.6499 0.9594 9728TIP3 H285759 1.451 11.346 10.879 -0.1207 0.5790 -0.4524 9729TIP3 OH285760 5.517 9.326 12.079 -1.0585 -0.0616 0.0334 9729TIP3 H185761 5.598 9.278 12.063 -0.1081 1.7647 -1.0236 9729TIP3 H285762 5.484 9.291 12.162 0.9258 -0.7312 0.5962 9730TIP3 OH285763 7.502 0.572 3.569 0.1729 0.2006 0.4767 9730TIP3 H185764 7.527 0.522 3.491 -0.2782 0.5554 0.0918 9730TIP3 H285765 7.515 0.512 3.642 -1.7506 -1.0079 -0.1067 9731TIP3 OH285766 7.910 9.183 4.850 -0.1605 -0.0188 0.3545 9731TIP3 H185767 7.841 9.206 4.788 1.6564 -0.4304 -1.9632 9731TIP3 H285768 7.890 9.093 4.876 -1.6445 0.5822 1.4616 9732TIP3 OH285769 10.251 3.973 10.784 0.0063 -0.2062 0.7724 9732TIP3 H185770 10.285 3.890 10.749 0.5218 0.4268 -0.2638 9732TIP3 H285771 10.209 3.948 10.866 -3.7619 -2.3244 -1.4777 9733TIP3 OH285772 9.346 11.784 3.461 -0.2888 0.4335 0.2126 9733TIP3 H185773 9.294 11.704 3.451 -0.4820 0.4761 0.7972 9733TIP3 H285774 9.403 11.766 3.536 2.6038 -0.6902 -2.0914 9734TIP3 OH285775 6.374 10.435 3.318 -0.3814 -0.0076 0.4179 9734TIP3 H185776 6.311 10.493 3.361 -1.3222 -1.3125 0.8564 9734TIP3 H285777 6.415 10.386 3.389 0.0138 -0.2627 0.0214 9735TIP3 OH285778 9.435 8.730 3.609 0.1999 -0.0122 0.5612 9735TIP3 H185779 9.462 8.651 3.656 1.0479 -0.3182 -0.4029 9735TIP3 H285780 9.427 8.702 3.518 -2.3159 0.3453 0.5978 9736TIP3 OH285781 1.698 1.601 2.508 0.1015 0.8753 -0.2699 9736TIP3 H185782 1.782 1.591 2.552 -0.8281 -1.4885 1.2309 9736TIP3 H285783 1.681 1.515 2.469 -2.7888 0.2856 1.9002 9737TIP3 OH285784 9.430 7.758 12.545 0.3326 0.0605 0.2528 9737TIP3 H185785 9.415 7.676 12.499 -0.6127 -0.2300 1.0478 9737TIP3 H285786 9.480 7.811 12.483 1.0822 -1.1507 -0.2199 9738TIP3 OH285787 8.733 11.433 10.963 -0.1495 0.5564 0.6236 9738TIP3 H185788 8.658 11.401 11.013 -1.1415 1.6741 -0.1030 9738TIP3 H285789 8.752 11.363 10.900 -0.0306 -0.0919 1.3692 9739TIP3 OH285790 7.726 9.081 4.684 -0.1514 0.3499 -1.1252 9739TIP3 H185791 7.665 9.128 4.627 0.7974 -0.0982 -2.5413 9739TIP3 H285792 7.780 9.029 4.625 -0.0284 -1.2111 0.2653 9740TIP3 OH285793 2.173 10.677 11.430 -0.1749 0.0156 -0.5327 9740TIP3 H185794 2.098 10.685 11.489 -1.5843 -0.5941 -2.1609 9740TIP3 H285795 2.159 10.747 11.366 1.1118 0.4116 -0.3995 9741TIP3 OH285796 11.068 10.135 0.248 -0.3414 -0.4442 0.6133 9741TIP3 H185797 11.060 10.100 0.159 -1.0104 -0.3734 0.6382 9741TIP3 H285798 11.030 10.067 0.304 0.3460 -0.6192 0.8827 9742TIP3 OH285799 1.990 9.396 1.461 -0.5844 -0.1270 -0.2039 9742TIP3 H185800 2.022 9.328 1.402 1.3470 0.2514 0.3409 9742TIP3 H285801 2.053 9.399 1.532 -1.9382 0.6079 1.0265 9743TIP3 OH285802 1.535 4.917 8.426 -0.2660 -0.4713 -0.1464 9743TIP3 H185803 1.609 4.963 8.386 0.2254 -1.9512 -1.0351 9743TIP3 H285804 1.519 4.842 8.369 -2.3110 -0.3413 0.1839 9744TIP3 OH285805 7.807 11.799 0.327 -0.8731 0.4185 -0.1861 9744TIP3 H185806 7.831 11.879 0.373 0.9097 0.5193 -1.1547 9744TIP3 H285807 7.864 11.732 0.364 -2.4188 -0.4583 0.6869 9745TIP3 OH285808 2.539 0.120 0.735 -0.2142 0.1953 -0.1648 9745TIP3 H185809 2.523 0.212 0.757 -0.3939 -0.6711 4.1829 9745TIP3 H285810 2.460 0.074 0.764 0.2156 -1.4833 -1.4622 9746TIP3 OH285811 2.242 8.310 1.992 -0.2711 0.1504 -0.0229 9746TIP3 H185812 2.192 8.279 1.916 -2.5320 0.8738 1.0829 9746TIP3 H285813 2.314 8.248 2.000 -2.5889 -2.7838 -0.0155 9747TIP3 OH285814 5.132 3.006 1.244 0.5192 -0.4667 0.3465 9747TIP3 H185815 5.066 3.068 1.276 -0.7084 -1.9170 0.7457 9747TIP3 H285816 5.215 3.042 1.276 -0.3358 -0.0279 2.2443 9748TIP3 OH285817 10.389 8.767 8.411 0.4236 0.3353 -0.2480 9748TIP3 H185818 10.481 8.739 8.409 -0.2455 -2.0258 -2.2898 9748TIP3 H285819 10.342 8.695 8.451 -0.9051 0.1171 -2.1075 9749TIP3 OH285820 7.386 0.557 3.026 0.0226 0.0222 0.4570 9749TIP3 H185821 7.366 0.586 3.115 0.4574 -2.1103 1.3048 9749TIP3 H285822 7.434 0.630 2.987 0.2012 0.8328 2.1162 9750TIP3 OH285823 11.536 5.294 10.222 -0.2348 -0.3169 0.4557 9750TIP3 H185824 11.483 5.355 10.170 -1.6089 -0.9326 1.0898 9750TIP3 H285825 11.605 5.265 10.162 -0.3480 0.8205 -0.2608 9751TIP3 OH285826 5.081 1.006 4.716 -0.2268 -0.2730 0.2699 9751TIP3 H185827 5.148 0.976 4.655 -0.6871 0.6362 -0.7089 9751TIP3 H285828 5.011 0.942 4.709 0.1789 -0.7661 0.6706 9752TIP3 OH285829 9.989 2.787 10.775 0.1631 1.1905 -0.3358 9752TIP3 H185830 10.055 2.752 10.715 -0.5695 -1.4885 0.2999 9752TIP3 H285831 9.933 2.842 10.720 0.5940 0.2876 -1.7178 9753TIP3 OH285832 4.337 1.158 2.008 0.4697 0.2368 -0.7488 9753TIP3 H185833 4.392 1.152 1.929 -0.0768 -0.2770 -1.1005 9753TIP3 H285834 4.348 1.072 2.050 -1.2146 -0.4534 -1.6131 9754TIP3 OH285835 5.402 5.417 10.262 0.2109 -0.2069 -0.2092 9754TIP3 H185836 5.345 5.441 10.335 -0.2404 -0.2928 -0.5307 9754TIP3 H285837 5.442 5.335 10.289 -0.1211 -0.3501 -0.1486 9755TIP3 OH285838 2.069 10.913 1.456 -0.4688 -0.3180 -0.3640 9755TIP3 H185839 2.107 10.832 1.424 -0.9667 -0.8098 0.2405 9755TIP3 H285840 2.129 10.982 1.427 0.9516 -1.0710 0.6793 9756TIP3 OH285841 0.505 4.352 1.297 -0.0397 -0.3658 -0.6637 9756TIP3 H185842 0.529 4.320 1.384 -0.6973 -0.5722 -0.5534 9756TIP3 H285843 0.585 4.342 1.246 1.4617 2.9172 0.7377 9757TIP3 OH285844 3.983 5.686 0.972 -0.1784 0.0443 0.2186 9757TIP3 H185845 4.027 5.703 0.889 2.1074 1.2878 1.5965 9757TIP3 H285846 4.053 5.667 1.034 -1.3482 3.2588 2.8230 9758TIP3 OH285847 5.455 7.988 1.964 -0.5426 -0.2783 0.4728 9758TIP3 H185848 5.431 8.001 2.056 -1.9379 0.6152 0.0177 9758TIP3 H285849 5.548 8.008 1.960 -0.4595 -0.3342 1.6819 9759TIP3 OH285850 7.265 9.910 9.851 0.0250 -0.3611 0.2865 9759TIP3 H185851 7.252 9.969 9.777 -0.2240 0.1537 0.7329 9759TIP3 H285852 7.185 9.857 9.854 0.2396 -0.7142 -0.1022 9760TIP3 OH285853 5.843 4.032 1.606 -0.0586 0.3813 0.4002 9760TIP3 H185854 5.842 3.937 1.615 -2.9227 0.4176 1.4260 9760TIP3 H285855 5.915 4.060 1.663 2.0475 -1.1722 -1.3151 9761TIP3 OH285856 7.927 2.100 10.450 0.0512 -0.1710 -0.5427 9761TIP3 H185857 8.014 2.087 10.488 0.1612 0.2701 -0.6428 9761TIP3 H285858 7.910 2.019 10.401 -0.2991 -0.9688 0.8316 9762TIP3 OH285859 10.655 10.924 0.729 0.4042 -0.0243 0.0761 9762TIP3 H185860 10.577 10.868 0.722 0.6743 -0.4050 0.0942 9762TIP3 H285861 10.646 10.986 0.657 -0.4367 0.5890 0.6928 9763TIP3 OH285862 0.111 7.866 1.989 -0.2075 -0.8932 0.2064 9763TIP3 H185863 0.157 7.799 1.939 -1.1619 -0.4832 -1.2884 9763TIP3 H285864 0.174 7.937 1.997 0.6410 -1.7274 1.3793 9764TIP3 OH285865 2.769 11.501 10.817 -0.6987 -0.9819 -0.0210 9764TIP3 H185866 2.762 11.569 10.750 0.4816 -0.9217 -0.1130 9764TIP3 H285867 2.686 11.504 10.864 -1.1830 -0.4003 -0.8943 9765TIP3 OH285868 11.007 8.672 10.695 -0.2626 0.0427 0.1839 9765TIP3 H185869 11.028 8.696 10.605 2.6489 0.2165 0.8276 9765TIP3 H285870 10.970 8.584 10.688 -0.0877 0.0592 -1.1853 9766TIP3 OH285871 9.527 7.074 12.706 0.2146 -0.0839 -0.0538 9766TIP3 H185872 9.458 7.020 12.747 1.0382 -0.3541 1.0094 9766TIP3 H285873 9.487 7.105 12.625 -1.6263 0.7836 1.1107 9767TIP3 OH285874 8.110 6.328 2.072 -1.0240 -0.3269 -0.0297 9767TIP3 H185875 8.055 6.403 2.093 -1.0440 -0.5094 0.5900 9767TIP3 H285876 8.073 6.256 2.123 -1.5621 -0.9878 -1.2902 9768TIP3 OH285877 8.559 2.594 10.317 -0.4596 0.6566 0.2593 9768TIP3 H185878 8.641 2.582 10.268 -0.0570 -0.5412 1.1665 9768TIP3 H285879 8.587 2.618 10.405 -1.0206 -0.4920 0.7832 9769TIP3 OH285880 11.081 10.115 12.962 -0.1363 -0.1940 -0.1683 9769TIP3 H185881 11.075 10.098 12.868 -0.6660 1.0580 -0.3868 9769TIP3 H285882 11.151 10.180 12.970 -0.8815 0.5843 0.1648 9770TIP3 OH285883 11.306 7.025 4.097 0.0778 0.4658 -0.0250 9770TIP3 H185884 11.393 7.008 4.132 0.1884 0.5008 -0.2773 9770TIP3 H285885 11.289 7.116 4.117 -0.0400 0.3656 0.3227 9771TIP3 OH285886 11.734 4.462 12.951 0.5051 -0.2695 0.0828 9771TIP3 H185887 11.724 4.463 12.855 1.2757 1.9103 -0.0368 9771TIP3 H285888 11.785 4.383 12.969 -1.8811 -2.1978 -0.9867 9772TIP3 OH285889 4.105 10.174 1.520 -0.1212 -0.0411 0.1603 9772TIP3 H185890 4.192 10.192 1.483 0.6443 0.1597 1.9743 9772TIP3 H285891 4.123 10.132 1.604 -1.8221 -2.5876 -0.6513 9773TIP3 OH285892 3.390 7.129 0.182 -0.1682 0.0249 -0.7734 9773TIP3 H185893 3.333 7.204 0.163 -0.5938 -0.5100 -1.6492 9773TIP3 H285894 3.458 7.165 0.238 0.4625 1.4146 -2.3617 9774TIP3 OH285895 0.554 6.701 10.241 -0.0355 0.0328 -0.8708 9774TIP3 H185896 0.505 6.770 10.197 -0.0182 0.9931 0.5509 9774TIP3 H285897 0.528 6.620 10.196 -0.4843 0.8882 -2.1914 9775TIP3 OH285898 1.319 5.792 8.946 -0.2253 -0.3295 0.0405 9775TIP3 H185899 1.382 5.725 8.919 -0.5490 -0.4312 -0.4632 9775TIP3 H285900 1.345 5.813 9.036 -0.2322 -1.2635 0.2747 9776TIP3 OH285901 3.448 3.848 3.115 -0.9034 0.0050 0.2893 9776TIP3 H185902 3.497 3.769 3.137 -0.2625 0.1383 -0.6036 9776TIP3 H285903 3.475 3.869 3.026 -1.8885 0.6209 0.1182 9777TIP3 OH285904 11.613 5.455 0.855 0.1273 0.1464 -0.4874 9777TIP3 H185905 11.632 5.542 0.820 0.5582 1.0241 1.7425 9777TIP3 H285906 11.690 5.403 0.831 -0.1002 0.3689 -1.7829 9778TIP3 OH285907 8.984 0.517 9.963 -0.1940 0.0442 0.4999 9778TIP3 H185908 9.022 0.599 9.931 0.4937 -1.0008 -1.5377 9778TIP3 H285909 9.041 0.492 10.036 1.4461 -0.0960 -0.7644 9779TIP3 OH285910 10.773 5.383 4.303 0.1481 0.0304 -0.0807 9779TIP3 H185911 10.696 5.370 4.359 0.0716 -3.8180 -0.7452 9779TIP3 H285912 10.736 5.403 4.217 0.0444 1.0698 0.1992 9780TIP3 OH285913 0.255 5.334 0.044 -0.1813 0.2392 0.1501 9780TIP3 H185914 0.344 5.300 0.051 0.3396 1.4435 -0.2468 9780TIP3 H285915 0.221 5.330 0.134 0.3614 -0.0100 0.3504 9781TIP3 OH285916 7.096 0.675 10.724 -0.1156 0.3806 -0.8850 9781TIP3 H185917 7.055 0.739 10.783 -0.1733 -1.6126 1.3986 9781TIP3 H285918 7.190 0.686 10.738 -0.0424 1.2115 -1.9356 9782TIP3 OH285919 10.831 9.272 8.692 0.3176 0.2248 0.3154 9782TIP3 H185920 10.789 9.347 8.651 0.2794 0.0529 0.0340 9782TIP3 H285921 10.863 9.219 8.619 1.4873 0.6011 0.5272 9783TIP3 OH285922 5.838 6.573 3.267 0.4527 0.5992 0.0410 9783TIP3 H185923 5.759 6.584 3.321 -0.0590 -0.1731 -0.5216 9783TIP3 H285924 5.804 6.560 3.178 1.2825 1.8947 -0.4916 9784TIP3 OH285925 8.248 8.783 0.690 0.0348 0.2996 0.5487 9784TIP3 H185926 8.251 8.872 0.725 0.4336 1.2760 -1.8217 9784TIP3 H285927 8.319 8.738 0.735 0.2471 1.3413 1.3074 9785TIP3 OH285928 10.843 2.859 12.331 -0.0650 -0.4030 -0.2769 9785TIP3 H185929 10.853 2.785 12.271 0.6156 -1.4124 1.0305 9785TIP3 H285930 10.801 2.821 12.409 1.5139 0.2633 0.9592 9786TIP3 OH285931 2.804 0.890 11.064 0.7875 0.7796 -0.3305 9786TIP3 H185932 2.834 0.800 11.081 -0.0550 0.4774 -0.3882 9786TIP3 H285933 2.883 0.943 11.071 0.8605 0.4509 2.7149 9787TIP3 OH285934 9.169 7.505 8.384 -0.1052 0.1196 0.5584 9787TIP3 H185935 9.238 7.560 8.422 -0.2214 0.7262 -0.0945 9787TIP3 H285936 9.138 7.452 8.458 0.3144 0.6114 1.1033 9788TIP3 OH285937 11.277 1.788 10.943 0.1293 0.4699 0.0485 9788TIP3 H185938 11.336 1.816 10.873 -0.6012 -0.3853 -0.9452 9788TIP3 H285939 11.206 1.851 10.941 -0.1354 0.1712 -0.3371 9789TIP3 OH285940 6.504 11.520 9.187 0.7413 0.0296 0.2206 9789TIP3 H185941 6.586 11.483 9.155 1.5859 1.4387 0.6893 9789TIP3 H285942 6.511 11.515 9.283 0.1758 -0.0520 0.2638 9790TIP3 OH285943 5.321 6.169 12.310 0.2730 -0.9258 -0.2087 9790TIP3 H185944 5.397 6.153 12.254 0.8437 -0.6099 0.4711 9790TIP3 H285945 5.337 6.254 12.350 -0.1844 -1.0900 0.3451 9791TIP3 OH285946 4.766 2.587 9.310 0.2442 -0.4366 0.2714 9791TIP3 H185947 4.776 2.632 9.393 -3.0541 -1.4998 1.3746 9791TIP3 H285948 4.762 2.494 9.332 -1.6073 -0.6939 -0.9026 9792TIP3 OH285949 2.425 9.504 0.214 0.0443 0.4278 -0.2888 9792TIP3 H185950 2.415 9.451 0.293 -0.0288 -0.1027 -0.6486 9792TIP3 H285951 2.366 9.578 0.227 0.4263 0.6151 0.3827 9793TIP3 OH285952 7.113 5.036 0.106 0.5038 0.0035 -0.0805 9793TIP3 H185953 7.121 4.958 0.051 2.5476 2.0058 -2.8975 9793TIP3 H285954 7.203 5.055 0.133 0.1055 1.5853 0.1926 9794TIP3 OH285955 2.667 0.091 0.198 -0.5250 -0.2289 -0.0889 9794TIP3 H185956 2.620 0.009 0.182 -1.9973 0.9320 -2.1866 9794TIP3 H285957 2.653 0.108 0.291 -2.8883 -0.8014 -0.2669 9795TIP3 OH285958 11.376 5.325 11.876 0.5175 0.2177 -0.2193 9795TIP3 H185959 11.305 5.384 11.900 0.8480 -0.5726 3.1878 9795TIP3 H285960 11.456 5.376 11.895 0.9651 0.7666 -3.1345 9796TIP3 OH285961 6.757 2.770 8.099 -0.1984 -0.2479 0.6615 9796TIP3 H185962 6.725 2.851 8.059 -1.8917 -1.4044 -0.4099 9796TIP3 H285963 6.774 2.711 8.026 1.1378 -0.8721 1.4178 9797TIP3 OH285964 2.000 8.411 9.833 -0.1394 0.3733 -0.0255 9797TIP3 H185965 1.999 8.475 9.904 0.3996 -0.4050 0.7045 9797TIP3 H285966 2.093 8.390 9.820 -0.3879 -1.9040 1.3096 9798TIP3 OH285967 7.208 2.446 10.781 -0.5732 -0.3183 0.0307 9798TIP3 H185968 7.187 2.389 10.856 1.1976 -0.6872 0.2773 9798TIP3 H285969 7.187 2.392 10.704 -1.9380 -0.1104 0.2185 9799TIP3 OH285970 0.232 0.285 0.759 0.4703 0.1648 0.8037 9799TIP3 H185971 0.176 0.239 0.696 1.3812 0.6049 -0.3532 9799TIP3 H285972 0.270 0.216 0.813 0.3306 -0.2842 0.3306 9800TIP3 OH285973 1.195 5.745 9.822 -0.2171 -0.0123 0.2841 9800TIP3 H185974 1.116 5.756 9.874 -0.0143 -0.1135 0.6183 9800TIP3 H285975 1.243 5.827 9.834 -0.5999 0.3356 -0.4913 9801TIP3 OH285976 11.166 11.614 4.045 0.1962 -0.5482 0.2713 9801TIP3 H185977 11.220 11.539 4.072 -0.3742 -0.6977 1.0402 9801TIP3 H285978 11.145 11.597 3.954 1.1981 -0.6391 0.0383 9802TIP3 OH285979 5.261 2.001 4.029 -0.5260 0.3207 -0.4431 9802TIP3 H185980 5.170 2.012 4.001 -0.8742 -0.6935 0.2352 9802TIP3 H285981 5.286 2.086 4.064 -2.2233 -0.1620 2.1758 9803TIP3 OH285982 4.231 9.203 11.972 0.3869 0.1648 0.4570 9803TIP3 H185983 4.223 9.166 11.884 -0.6437 0.2599 0.5010 9803TIP3 H285984 4.310 9.163 12.008 0.2906 -0.6048 -0.1625 9804TIP3 OH285985 5.564 6.737 2.123 0.3938 0.4025 -0.0466 9804TIP3 H185986 5.656 6.712 2.113 -0.1233 -1.1644 -1.1496 9804TIP3 H285987 5.528 6.734 2.034 -1.4181 -1.8808 0.6737 9805TIP3 OH285988 1.754 2.815 9.227 -0.3824 -0.7384 -0.8046 9805TIP3 H185989 1.707 2.738 9.262 -0.8747 -0.4260 -0.7619 9805TIP3 H285990 1.684 2.875 9.201 -0.0116 0.4049 0.7338 9806TIP3 OH285991 4.996 10.842 3.380 -0.1886 -0.0721 0.1035 9806TIP3 H185992 5.070 10.863 3.437 -0.8933 1.1697 0.6043 9806TIP3 H285993 5.025 10.765 3.331 1.0260 -0.2470 1.0333 9807TIP3 OH285994 9.904 0.610 12.233 -0.1161 0.3525 -0.1589 9807TIP3 H185995 9.912 0.536 12.172 1.0879 1.9449 -2.0796 9807TIP3 H285996 9.981 0.602 12.290 -0.8528 -0.7344 0.7224 9808TIP3 OH285997 11.737 9.841 8.773 0.1585 -0.5229 0.7327 9808TIP3 H185998 11.759 9.781 8.702 1.5034 0.2735 0.4205 9808TIP3 H285999 11.652 9.877 8.748 -0.3606 -1.8078 0.6075 9809TIP3 OH286000 7.153 5.114 4.019 0.1171 -0.0310 -0.5179 9809TIP3 H186001 7.191 5.182 4.075 1.5968 -0.5546 -0.8274 9809TIP3 H286002 7.078 5.156 3.977 0.6210 1.2048 -0.2226 9810TIP3 OH286003 4.726 6.227 3.411 0.3699 0.1457 0.3987 9810TIP3 H186004 4.779 6.277 3.348 -0.3756 -1.0777 -1.2903 9810TIP3 H286005 4.766 6.140 3.413 -0.9457 -0.5061 -0.1634 9811TIP3 OH286006 2.074 1.584 9.768 0.3950 -0.1188 0.1411 9811TIP3 H186007 2.073 1.511 9.706 -1.6345 -0.8445 0.9445 9811TIP3 H286008 2.161 1.580 9.808 0.9809 -0.9160 -1.1462 9812TIP3 OH286009 9.248 0.614 9.339 -0.1812 -0.0599 0.3593 9812TIP3 H186010 9.171 0.558 9.335 0.9288 -1.6009 -0.9561 9812TIP3 H286011 9.319 0.555 9.365 0.5583 1.3496 1.6800 9813TIP3 OH286012 6.823 1.956 12.261 0.1692 -0.0746 -0.1227 9813TIP3 H186013 6.909 1.933 12.297 0.2177 0.7324 0.2929 9813TIP3 H286014 6.840 1.971 12.168 0.6456 0.8749 0.1042 9814TIP3 OH286015 1.713 2.749 11.184 0.2549 -0.0601 0.4056 9814TIP3 H186016 1.712 2.707 11.270 2.3949 -0.2030 0.4085 9814TIP3 H286017 1.723 2.677 11.122 -0.6522 0.0969 0.0615 9815TIP3 OH286018 2.229 9.702 9.696 0.0757 0.0727 0.3063 9815TIP3 H186019 2.231 9.686 9.790 1.2614 -0.6761 0.1700 9815TIP3 H286020 2.315 9.739 9.676 -0.1627 0.2162 -0.4899 9816TIP3 OH286021 9.382 9.817 9.078 0.4510 -0.3563 -0.0049 9816TIP3 H186022 9.347 9.886 9.022 -0.6442 -1.7127 -1.0640 9816TIP3 H286023 9.361 9.846 9.167 0.3447 0.8420 -0.4018 9817TIP3 OH286024 11.021 1.686 10.190 -0.0718 0.3613 -0.1271 9817TIP3 H186025 11.096 1.667 10.134 2.1239 3.2540 1.4735 9817TIP3 H286026 11.005 1.780 10.177 -1.4775 0.4375 1.7348 9818TIP3 OH286027 5.882 8.546 10.026 -0.6790 -0.1356 0.2060 9818TIP3 H186028 5.787 8.562 10.024 -0.6514 -0.0155 -0.5332 9818TIP3 H286029 5.898 8.489 9.951 -0.0578 0.4749 -0.1325 9819TIP3 OH286030 4.270 0.011 8.201 0.2761 0.4788 0.9892 9819TIP3 H186031 4.187 0.046 8.233 -0.0455 0.9927 -0.3155 9819TIP3 H286032 4.245 -0.053 8.134 0.9032 1.4387 -0.2156 9820TIP3 OH286033 4.895 8.187 10.388 -0.6960 -0.1871 -0.2742 9820TIP3 H186034 4.973 8.145 10.352 -0.6444 -0.6667 0.3912 9820TIP3 H286035 4.859 8.123 10.450 -1.3651 0.2104 -0.2419 9821TIP3 OH286036 0.828 0.849 3.110 0.0334 0.4860 -0.2095 9821TIP3 H186037 0.906 0.806 3.145 -0.0919 1.1107 0.8540 9821TIP3 H286038 0.862 0.903 3.038 0.4716 0.1582 -0.2548 9822TIP3 OH286039 9.553 0.158 3.033 -0.2839 0.3232 0.1680 9822TIP3 H186040 9.499 0.130 3.107 -1.5996 -0.1898 -0.9469 9822TIP3 H286041 9.507 0.233 2.996 0.5821 0.8343 0.1003 9823TIP3 OH286042 5.702 11.742 10.669 -0.1826 -0.4500 0.4869 9823TIP3 H186043 5.760 11.759 10.744 0.4784 -0.8385 0.0672 9823TIP3 H286044 5.692 11.828 10.628 0.6064 -0.4871 0.1995 9824TIP3 OH286045 7.820 0.256 9.660 -0.0394 0.6697 -0.7426 9824TIP3 H186046 7.867 0.327 9.616 0.3608 0.8586 -0.0131 9824TIP3 H286047 7.811 0.188 9.592 -0.7378 1.5358 -1.5539 9825TIP3 OH286048 8.495 8.298 11.252 0.4324 -0.3218 0.3644 9825TIP3 H186049 8.419 8.240 11.255 1.1459 -1.2492 0.9562 9825TIP3 H286050 8.489 8.338 11.165 -1.0921 0.1445 0.6499 9826TIP3 OH286051 2.713 11.788 10.731 0.5613 -0.0700 -0.3206 9826TIP3 H186052 2.651 11.835 10.676 1.0338 -0.1750 -0.9556 9826TIP3 H286053 2.775 11.854 10.761 0.5484 -0.0870 -0.2540 9827TIP3 OH286054 0.179 11.815 10.992 -0.6014 0.0127 0.1874 9827TIP3 H186055 0.205 11.867 10.915 -0.6361 -0.8105 -0.3936 9827TIP3 H286056 0.261 11.783 11.028 -0.6953 -1.8949 -1.1564 9828TIP3 OH286057 11.816 2.962 0.918 -0.7262 -0.0945 -0.1237 9828TIP3 H186058 11.850 3.018 0.848 -1.3182 -1.8223 -1.8978 9828TIP3 H286059 11.887 2.958 0.982 -0.1569 1.5460 -0.5969 9829TIP3 OH286060 8.153 10.578 0.607 -0.6132 -0.1429 -0.0841 9829TIP3 H186061 8.217 10.563 0.538 0.3167 0.3507 0.6607 9829TIP3 H286062 8.171 10.666 0.639 0.0737 -0.9514 1.9159 9830TIP3 OH286063 8.023 8.470 8.593 0.0458 0.1419 0.5629 9830TIP3 H186064 8.101 8.524 8.604 1.1871 -1.1869 -0.5866 9830TIP3 H286065 8.021 8.449 8.500 -1.7341 0.1713 0.5582 9831TIP3 OH286066 7.915 3.648 0.383 -0.3510 0.1344 0.4270 9831TIP3 H186067 7.830 3.692 0.387 -0.3504 0.2324 -0.4435 9831TIP3 H286068 7.937 3.631 0.474 -1.3340 0.0551 0.6653 9832TIP3 OH286069 5.756 11.614 12.499 -0.4418 0.2138 -0.0466 9832TIP3 H186070 5.678 11.626 12.444 -1.2563 1.8759 1.3963 9832TIP3 H286071 5.777 11.701 12.531 1.5858 -0.3201 0.2436 9833TIP3 OH286072 1.767 10.267 11.537 -0.3007 0.7116 -0.6685 9833TIP3 H186073 1.689 10.214 11.543 -0.7091 1.3903 0.2974 9833TIP3 H286074 1.810 10.238 11.456 -0.0511 -1.6526 0.2341 9834TIP3 OH286075 11.136 3.950 9.089 0.1792 -0.4441 -0.6595 9834TIP3 H186076 11.196 4.023 9.071 -2.6324 2.0716 -0.7524 9834TIP3 H286077 11.153 3.927 9.180 1.9754 -0.6010 -0.9898 9835TIP3 OH286078 3.467 9.855 11.996 0.5044 -0.2608 -0.7654 9835TIP3 H186079 3.442 9.935 12.043 2.0678 0.0572 -0.4380 9835TIP3 H286080 3.537 9.817 12.049 0.3375 -1.4385 -1.3502 9836TIP3 OH286081 9.535 5.545 9.761 -0.3063 0.1803 -0.5097 9836TIP3 H186082 9.443 5.553 9.737 -0.3019 -0.1779 -0.6531 9836TIP3 H286083 9.551 5.450 9.764 -0.0045 0.2381 -0.2527 9837TIP3 OH286084 0.807 2.622 3.059 0.0037 0.1559 -0.1353 9837TIP3 H186085 0.722 2.577 3.057 0.1468 -0.0795 -1.5072 9837TIP3 H286086 0.828 2.639 2.968 0.7357 1.5752 0.2563 9838TIP3 OH286087 8.500 4.108 11.533 -0.1136 -0.0229 0.1396 9838TIP3 H186088 8.466 4.018 11.529 -0.1565 -0.0234 0.4949 9838TIP3 H286089 8.445 4.157 11.472 -1.9001 0.3472 1.9538 9839TIP3 OH286090 0.532 3.074 10.058 0.2691 0.3458 -0.8196 9839TIP3 H186091 0.522 3.124 9.977 0.7801 -0.7557 -1.5913 9839TIP3 H286092 0.623 3.087 10.084 -0.6991 3.6571 1.6602 9840TIP3 OH286093 10.160 0.302 5.184 -0.5812 -0.1398 0.0246 9840TIP3 H186094 10.232 0.348 5.141 0.3485 -1.5905 -0.0269 9840TIP3 H286095 10.083 0.355 5.164 0.2203 0.5978 -1.2686 9841TIP3 OH286096 7.764 4.796 3.092 -0.0067 0.1140 -0.1879 9841TIP3 H186097 7.763 4.786 3.187 0.7896 1.0408 -0.0641 9841TIP3 H286098 7.704 4.869 3.074 1.4309 1.3673 -0.1658 9842TIP3 OH286099 4.293 6.108 2.032 0.1414 0.0372 0.0222 9842TIP3 H186100 4.240 6.028 2.038 -0.2796 0.3450 0.5318 9842TIP3 H286101 4.357 6.089 1.964 -0.4860 -0.4317 -0.4514 9843TIP3 OH286102 3.659 0.776 8.757 0.0073 0.0592 -0.2536 9843TIP3 H186103 3.586 0.741 8.706 0.5560 -1.3339 -0.1342 9843TIP3 H286104 3.724 0.802 8.691 0.4842 -1.2165 -0.3216 9844TIP3 OH286105 2.469 4.424 10.134 0.3235 -0.2987 0.2633 9844TIP3 H186106 2.458 4.493 10.069 -0.5461 -0.2990 0.3984 9844TIP3 H286107 2.550 4.380 10.109 1.1838 1.0850 0.4733 9845TIP3 OH286108 7.677 1.010 3.414 0.3180 0.2110 -0.2311 9845TIP3 H186109 7.690 1.063 3.493 0.8815 -0.1367 -0.0836 9845TIP3 H286110 7.758 1.022 3.365 0.7732 -1.1055 0.1585 9846TIP3 OH286111 7.111 8.623 10.588 -0.2593 -0.1100 0.3438 9846TIP3 H186112 7.102 8.554 10.523 0.5571 -1.5548 1.6871 9846TIP3 H286113 7.021 8.653 10.603 -0.6899 -1.1680 0.0209 9847TIP3 OH286114 4.258 10.641 3.954 0.1735 -0.2459 0.4632 9847TIP3 H186115 4.264 10.685 4.039 1.1784 0.5390 0.0052 9847TIP3 H286116 4.204 10.698 3.900 0.2695 -0.3087 0.3008 9848TIP3 OH286117 9.145 2.332 10.131 0.3152 0.0342 0.9339 9848TIP3 H186118 9.115 2.341 10.041 -1.3485 1.7798 1.5779 9848TIP3 H286119 9.143 2.238 10.148 -0.7380 -0.2210 -0.4270 9849TIP3 OH286120 6.478 8.683 2.814 -0.1143 -0.0813 -0.4543 9849TIP3 H186121 6.492 8.770 2.777 1.4648 0.2002 0.6860 9849TIP3 H286122 6.385 8.665 2.800 -0.1732 1.1753 -1.9665 9850TIP3 OH286123 2.895 10.386 9.870 -0.3269 0.4281 -0.8082 9850TIP3 H186124 2.983 10.426 9.867 0.1703 -0.4690 0.7872 9850TIP3 H286125 2.902 10.311 9.811 0.3260 -0.2691 0.1371 9851TIP3 OH286126 6.716 8.038 1.242 0.2502 0.0128 0.2415 9851TIP3 H186127 6.796 8.010 1.286 0.8182 1.2335 0.0108 9851TIP3 H286128 6.737 8.123 1.205 0.1385 -1.3719 -3.3738 9852TIP3 OH286129 1.613 5.064 10.535 -0.2628 0.7635 -0.2834 9852TIP3 H186130 1.538 5.012 10.564 -0.2837 1.4776 1.0243 9852TIP3 H286131 1.583 5.155 10.543 1.1794 1.1208 1.6361 9853TIP3 OH286132 3.536 9.698 9.710 -0.0592 -0.2919 0.6817 9853TIP3 H186133 3.573 9.610 9.714 -1.4534 -0.8792 1.4713 9853TIP3 H286134 3.476 9.703 9.785 0.5887 1.6206 1.1380 9854TIP3 OH286135 0.701 1.046 0.846 0.1321 -0.8103 -0.6543 9854TIP3 H186136 0.624 1.026 0.898 0.6542 0.4337 0.6637 9854TIP3 H286137 0.672 1.034 0.755 -1.3569 -1.1601 -0.1615 9855TIP3 OH286138 5.527 2.456 3.124 0.3254 0.5308 0.0712 9855TIP3 H186139 5.561 2.398 3.057 0.4274 0.9760 -0.2690 9855TIP3 H286140 5.443 2.487 3.089 0.0091 0.1738 0.4891 9856TIP3 OH286141 8.246 7.025 2.537 0.4895 -0.6589 -0.5911 9856TIP3 H186142 8.284 7.101 2.492 -2.0346 0.9964 -0.1419 9856TIP3 H286143 8.320 6.983 2.580 2.3538 0.1256 -2.7962 9857TIP3 OH286144 7.458 11.201 11.683 -0.3711 0.3556 0.0484 9857TIP3 H186145 7.438 11.170 11.595 -0.5482 0.6626 -0.0225 9857TIP3 H286146 7.410 11.143 11.742 -0.0605 0.0006 -0.0488 9858TIP3 OH286147 11.453 9.695 2.740 0.2957 0.9449 0.2983 9858TIP3 H186148 11.490 9.766 2.688 -2.0113 1.3020 -0.9921 9858TIP3 H286149 11.424 9.737 2.821 -0.6938 1.4283 -0.2923 9859TIP3 OH286150 4.581 1.640 11.103 -0.2811 -0.0052 0.2079 9859TIP3 H186151 4.528 1.704 11.150 1.7879 1.6487 0.4449 9859TIP3 H286152 4.537 1.556 11.118 -2.0214 1.0711 1.5024 9860TIP3 OH286153 1.547 11.402 3.481 0.3605 -0.3854 0.1954 9860TIP3 H186154 1.536 11.312 3.450 -0.4255 -0.1301 -0.3040 9860TIP3 H286155 1.590 11.447 3.408 0.3998 -0.2613 0.2957 9861TIP3 OH286156 8.674 4.586 4.377 -0.0441 0.3210 0.1686 9861TIP3 H186157 8.620 4.641 4.320 -1.6397 -2.1502 -0.8692 9861TIP3 H286158 8.615 4.519 4.408 1.5871 -0.2680 2.2044 9862TIP3 OH286159 5.128 7.516 3.930 0.2122 0.5644 0.4317 9862TIP3 H186160 5.203 7.458 3.944 2.3102 2.3290 -2.4037 9862TIP3 H286161 5.139 7.585 3.996 -0.8075 -0.7669 2.0775 9863TIP3 OH286162 1.903 7.627 11.298 -0.2048 -0.0453 0.0354 9863TIP3 H186163 1.904 7.532 11.288 -1.5239 -0.0817 -0.0227 9863TIP3 H286164 1.941 7.643 11.384 3.8028 -0.2989 -1.5006 9864TIP3 OH286165 3.241 10.509 1.001 0.0110 -0.2735 -0.3940 9864TIP3 H186166 3.200 10.595 0.996 -1.0590 -0.8103 -1.1227 9864TIP3 H286167 3.319 10.516 0.945 0.7720 0.6431 0.7349 9865TIP3 OH286168 9.539 11.521 3.546 1.2407 0.2065 0.2567 9865TIP3 H186169 9.531 11.549 3.455 -0.3891 1.7601 0.8147 9865TIP3 H286170 9.590 11.590 3.588 0.0035 0.7215 0.9688 9866TIP3 OH286171 9.658 9.509 3.739 0.0930 0.3952 -0.2747 9866TIP3 H186172 9.596 9.554 3.797 0.9743 1.8232 -0.3805 9866TIP3 H286173 9.711 9.455 3.798 -0.2166 0.4064 0.0194 9867TIP3 OH286174 3.068 1.501 9.079 0.1313 0.1156 0.3825 9867TIP3 H186175 3.142 1.534 9.028 0.9106 0.8395 1.9292 9867TIP3 H286176 2.998 1.565 9.063 0.9149 1.3062 1.5420 9868TIP3 OH286177 8.477 8.290 2.974 0.1885 -0.0603 0.4215 9868TIP3 H186178 8.469 8.209 3.025 1.1558 -0.6836 -0.3639 9868TIP3 H286179 8.483 8.260 2.883 0.7470 0.8915 0.1326 9869TIP3 OH286180 7.548 2.015 12.431 -0.3789 0.0724 0.4061 9869TIP3 H186181 7.549 2.077 12.359 -0.8495 2.0414 1.9917 9869TIP3 H286182 7.637 2.018 12.466 0.1682 -1.7337 -0.7244 9870TIP3 OH286183 5.896 11.626 11.063 0.0355 -0.0865 0.0405 9870TIP3 H186184 5.957 11.642 11.135 -0.7376 0.5638 0.5681 9870TIP3 H286185 5.809 11.629 11.104 -0.3755 -0.6703 -0.7525 9871TIP3 OH286186 1.486 6.767 12.264 0.1628 -0.0484 0.3191 9871TIP3 H186187 1.480 6.672 12.255 -1.0985 0.1222 -1.1468 9871TIP3 H286188 1.397 6.794 12.287 0.1824 0.8678 -0.5991 9872TIP3 OH286189 3.002 1.320 12.309 -0.2982 -0.3911 0.2181 9872TIP3 H186190 2.985 1.412 12.288 2.3607 0.0499 -0.2960 9872TIP3 H286191 3.065 1.292 12.243 -1.3797 -2.7752 0.0846 9873TIP3 OH286192 0.529 7.922 8.749 -0.2998 0.8192 -0.2345 9873TIP3 H186193 0.579 7.948 8.672 0.4181 0.4282 0.0911 9873TIP3 H286194 0.561 7.979 8.819 -0.0489 0.3281 0.0557 9874TIP3 OH286195 0.512 1.468 11.385 -0.0656 0.0233 0.3504 9874TIP3 H186196 0.576 1.403 11.414 0.6468 0.4167 -0.2971 9874TIP3 H286197 0.442 1.416 11.344 0.9007 -0.3242 -0.9429 9875TIP3 OH286198 6.571 9.709 2.104 -0.0563 -0.0183 -0.0615 9875TIP3 H186199 6.593 9.713 2.197 -0.3019 -0.0610 -0.0006 9875TIP3 H286200 6.496 9.650 2.099 0.8210 -1.1403 -0.4499 9876TIP3 OH286201 6.217 5.271 11.022 0.3030 0.1502 0.0761 9876TIP3 H186202 6.199 5.336 10.954 -0.8010 -1.6996 -1.4988 9876TIP3 H286203 6.281 5.212 10.983 1.2260 0.1931 1.4515 9877TIP3 OH286204 7.851 9.417 2.360 0.6232 -0.0860 -0.2189 9877TIP3 H186205 7.800 9.495 2.384 1.0353 0.3494 -0.7391 9877TIP3 H286206 7.790 9.363 2.311 0.4332 0.0650 -0.1533 9878TIP3 OH286207 2.825 9.407 11.268 -0.8512 0.0470 0.3340 9878TIP3 H186208 2.864 9.472 11.326 1.4728 1.1317 -2.2287 9878TIP3 H286209 2.763 9.457 11.214 -0.0977 -0.0926 -0.6940 9879TIP3 OH286210 11.046 10.656 3.005 -0.4735 -0.0518 -0.0598 9879TIP3 H186211 11.089 10.596 3.066 0.6520 -1.4295 -2.0950 9879TIP3 H286212 10.954 10.654 3.030 0.0510 0.2140 2.1689 9880TIP3 OH286213 10.873 3.278 8.435 0.5025 -0.1866 0.2871 9880TIP3 H186214 10.809 3.252 8.369 1.4397 -1.9924 0.0394 9880TIP3 H286215 10.925 3.346 8.392 0.7087 -0.9018 -0.6267 9881TIP3 OH286216 3.175 2.206 12.176 0.5338 -0.6937 0.1434 9881TIP3 H186217 3.144 2.141 12.113 -1.9860 2.2185 -1.8978 9881TIP3 H286218 3.266 2.222 12.152 0.7081 -2.2261 -0.3451 9882TIP3 OH286219 7.317 7.947 2.087 -0.7097 0.5810 0.2215 9882TIP3 H186220 7.303 7.930 2.180 -1.0621 -2.7952 -0.2953 9882TIP3 H286221 7.382 8.017 2.085 -0.4428 0.5391 3.0230 9883TIP3 OH286222 7.693 7.508 10.305 -0.4416 -0.1580 1.0913 9883TIP3 H186223 7.630 7.484 10.237 0.5511 -0.0994 0.1194 9883TIP3 H286224 7.744 7.428 10.320 -0.6702 -0.1814 1.8086 9884TIP3 OH286225 3.080 5.172 7.869 0.5105 0.3223 0.4465 9884TIP3 H186226 3.164 5.217 7.878 0.5820 0.3224 -0.1777 9884TIP3 H286227 3.064 5.134 7.955 0.4633 1.5207 0.9882 9885TIP3 OH286228 6.523 4.692 2.644 -0.0736 -0.2112 0.2046 9885TIP3 H186229 6.490 4.762 2.587 -1.5859 -1.8858 -1.0949 9885TIP3 H286230 6.470 4.699 2.723 -0.6511 -0.2484 -0.1697 9886TIP3 OH286231 3.129 10.428 3.315 -0.2885 -0.2691 -0.4659 9886TIP3 H186232 3.108 10.494 3.381 -0.0910 -0.0631 -0.6087 9886TIP3 H286233 3.141 10.477 3.234 0.2439 -0.4354 -0.4924 9887TIP3 OH286234 3.460 5.163 8.424 0.3401 0.1126 0.4097 9887TIP3 H186235 3.511 5.092 8.386 2.4055 1.6375 0.1493 9887TIP3 H286236 3.382 5.168 8.369 1.1566 -0.5980 -0.8670 9888TIP3 OH286237 3.656 4.700 4.315 0.0290 0.2600 -0.6414 9888TIP3 H186238 3.746 4.667 4.314 -0.2380 -0.5704 0.6061 9888TIP3 H286239 3.610 4.641 4.374 -0.7827 2.1003 0.6446 9889TIP3 OH286240 4.409 2.705 3.703 0.0090 0.0975 -0.1706 9889TIP3 H186241 4.448 2.672 3.622 0.4497 -0.3209 0.2028 9889TIP3 H286242 4.483 2.746 3.749 -0.5633 1.8264 -0.7253 9890TIP3 OH286243 5.771 7.249 3.738 0.4084 -0.7768 -0.0099 9890TIP3 H186244 5.829 7.278 3.667 1.3083 1.7493 1.6186 9890TIP3 H286245 5.787 7.311 3.809 -1.1629 -2.6177 2.0918 9891TIP3 OH286246 2.139 1.016 2.277 -0.1424 0.2235 -0.0831 9891TIP3 H186247 2.098 0.954 2.217 1.2577 0.4864 -1.3689 9891TIP3 H286248 2.084 1.013 2.356 -0.5063 -2.1370 -0.3350 9892TIP3 OH286249 3.903 2.675 8.549 -0.1756 0.1639 0.1248 9892TIP3 H186250 3.938 2.588 8.531 0.6928 0.3260 0.9483 9892TIP3 H286251 3.855 2.699 8.470 1.0172 -0.3591 -0.7902 9893TIP3 OH286252 2.952 1.691 8.942 -0.2841 -0.3298 -0.1491 9893TIP3 H186253 3.025 1.699 8.880 -0.4729 -0.0625 -0.3369 9893TIP3 H286254 2.966 1.762 9.005 -0.5275 -0.1155 -0.3357 9894TIP3 OH286255 5.138 5.797 9.830 0.1126 0.2182 0.2804 9894TIP3 H186256 5.117 5.758 9.915 -1.4591 -0.2002 -0.2652 9894TIP3 H286257 5.130 5.892 9.845 0.5133 0.1774 0.7648 9895TIP3 OH286258 11.663 7.518 2.660 0.3589 0.6098 0.2078 9895TIP3 H186259 11.754 7.539 2.679 0.3201 -0.2033 1.3868 9895TIP3 H286260 11.665 7.478 2.573 1.2164 -0.0534 0.5301 9896TIP3 OH286261 10.883 3.505 11.790 -0.1190 0.2544 0.0973 9896TIP3 H186262 10.792 3.534 11.789 0.5361 2.5353 0.9689 9896TIP3 H286263 10.923 3.549 11.716 0.3745 -0.4572 -0.0700 9897TIP3 OH286264 8.677 10.051 9.590 -0.0797 0.1514 0.2415 9897TIP3 H186265 8.598 10.000 9.577 0.3364 -0.5931 0.5657 9897TIP3 H286266 8.647 10.132 9.631 -0.7611 0.2328 -0.3898 9898TIP3 OH286267 3.301 0.200 2.592 0.1836 0.3551 -0.4096 9898TIP3 H186268 3.307 0.118 2.544 -0.6782 0.6410 -1.0226 9898TIP3 H286269 3.323 0.268 2.529 1.2119 0.5899 0.1765 9899TIP3 OH286270 5.664 4.174 12.244 -0.1545 0.3294 0.6855 9899TIP3 H186271 5.655 4.231 12.321 -2.7415 2.1727 -0.8465 9899TIP3 H286272 5.605 4.101 12.261 0.4004 -0.0359 1.0704 9900TIP3 OH286273 9.759 4.618 1.214 0.1589 -1.1644 -0.2073 9900TIP3 H186274 9.684 4.594 1.160 0.6618 -0.3628 -1.3114 9900TIP3 H286275 9.835 4.586 1.165 0.6105 -0.6881 0.1704 9901TIP3 OH286276 8.852 6.783 10.936 -0.1866 -0.0451 0.0482 9901TIP3 H186277 8.835 6.863 10.987 0.8691 0.0802 0.2236 9901TIP3 H286278 8.905 6.813 10.862 0.7078 -0.6506 0.4241 9902TIP3 OH286279 3.296 2.629 10.412 0.2390 0.3147 -0.1393 9902TIP3 H186280 3.308 2.719 10.443 0.4566 0.3783 -0.3973 9902TIP3 H286281 3.275 2.639 10.319 -1.0543 0.1653 0.1160 9903TIP3 OH286282 7.565 2.301 1.001 -0.3489 -0.4893 -0.1331 9903TIP3 H186283 7.601 2.242 0.936 1.2529 -0.0424 0.3081 9903TIP3 H286284 7.564 2.387 0.959 0.6546 -0.2061 0.3732 9904TIP3 OH286285 5.690 10.419 2.908 0.6556 -0.2447 -0.2648 9904TIP3 H186286 5.745 10.398 2.833 1.5827 -0.3397 0.4160 9904TIP3 H286287 5.749 10.465 2.968 0.2162 -1.0765 0.8472 9905TIP3 OH286288 3.865 8.563 9.965 0.6502 0.1693 -0.3296 9905TIP3 H186289 3.829 8.604 9.885 -1.8637 -1.1212 0.0196 9905TIP3 H286290 3.834 8.619 10.036 -1.2306 -1.1936 0.0105 9906TIP3 OH286291 8.531 1.651 11.402 0.2649 0.5418 0.0589 9906TIP3 H186292 8.470 1.663 11.475 -0.4292 1.6541 -0.6798 9906TIP3 H286293 8.510 1.722 11.341 0.5318 -0.5958 -1.4295 9907TIP3 OH286294 1.354 8.829 10.984 0.4984 0.1759 -0.1819 9907TIP3 H186295 1.418 8.896 10.959 0.7791 -0.2171 -0.5383 9907TIP3 H286296 1.342 8.842 11.078 -0.0784 1.2638 -0.3892 9908TIP3 OH286297 4.307 10.202 8.328 -0.1992 -0.6055 -0.2582 9908TIP3 H186298 4.391 10.225 8.368 0.2333 -0.7098 -1.1046 9908TIP3 H286299 4.259 10.285 8.325 0.5355 -0.2028 -1.3329 9909TIP3 OH286300 1.230 2.318 10.119 -0.1392 0.7566 -0.2123 9909TIP3 H186301 1.324 2.334 10.130 0.7260 -2.9100 -0.8181 9909TIP3 H286302 1.197 2.305 10.209 0.1058 1.3133 -0.0425 9910TIP3 OH286303 7.331 4.144 3.582 -0.0766 -0.1734 0.0855 9910TIP3 H186304 7.283 4.063 3.597 -0.6297 0.3712 1.5047 9910TIP3 H286305 7.394 4.123 3.513 -1.9495 -1.0667 -1.4318 9911TIP3 OH286306 5.076 2.492 4.232 -0.1817 0.0105 -0.3577 9911TIP3 H186307 5.103 2.554 4.165 0.8395 -2.0429 -1.9667 9911TIP3 H286308 5.030 2.423 4.184 -1.2846 -0.5216 1.3535 9912TIP3 OH286309 10.966 7.224 8.887 -0.4425 -0.0405 0.0184 9912TIP3 H186310 10.897 7.222 8.821 -0.7796 -1.9748 0.3894 9912TIP3 H286311 11.022 7.150 8.866 1.7310 1.6433 -0.4352 9913TIP3 OH286312 4.299 7.791 10.917 -0.4275 -1.2818 -0.5323 9913TIP3 H186313 4.297 7.790 11.012 1.4063 0.0270 -0.4398 9913TIP3 H286314 4.387 7.764 10.893 -0.5840 -0.7746 -1.8173 9914TIP3 OH286315 6.710 2.238 3.451 -0.3498 0.2796 -0.2018 9914TIP3 H186316 6.659 2.315 3.426 1.0461 1.3041 -0.0234 9914TIP3 H286317 6.801 2.264 3.437 0.2006 -1.0114 0.7655 9915TIP3 OH286318 10.548 4.623 0.244 -0.2800 -0.4563 0.7850 9915TIP3 H186319 10.467 4.573 0.239 -0.5635 0.0712 -0.6900 9915TIP3 H286320 10.613 4.562 0.279 -1.0145 -1.3077 0.6805 9916TIP3 OH286321 4.471 4.844 0.291 0.4254 -0.0480 0.3389 9916TIP3 H186322 4.477 4.914 0.226 1.3285 -0.2472 0.1859 9916TIP3 H286323 4.426 4.773 0.246 0.4371 0.0622 0.1539 9917TIP3 OH286324 6.170 5.867 8.636 -0.4508 -0.6400 -0.1943 9917TIP3 H186325 6.152 5.933 8.569 0.4889 -0.7046 -0.5215 9917TIP3 H286326 6.242 5.903 8.688 1.3919 -2.1454 -1.5303 9918TIP3 OH286327 0.990 11.389 10.088 0.3096 -0.5511 -0.3342 9918TIP3 H186328 0.912 11.406 10.141 1.3005 -1.0452 1.3586 9918TIP3 H286329 0.955 11.363 10.003 -1.5423 -3.7654 1.1993 9919TIP3 OH286330 10.299 6.683 10.369 0.4093 -0.2213 0.0493 9919TIP3 H186331 10.317 6.590 10.361 -0.7871 -0.6333 1.6277 9919TIP3 H286332 10.206 6.688 10.391 0.4165 1.3567 -0.1412 9920TIP3 OH286333 5.564 0.298 1.665 0.6845 -0.1464 -0.1215 9920TIP3 H186334 5.556 0.296 1.760 1.5020 0.1653 -0.0387 9920TIP3 H286335 5.652 0.333 1.648 0.2781 0.5168 -0.9958 9921TIP3 OH286336 5.688 0.025 8.940 0.0685 0.1479 0.5950 9921TIP3 H186337 5.715 0.089 9.005 -0.2846 0.4136 0.4850 9921TIP3 H286338 5.767 -0.025 8.920 0.4230 0.7737 0.4265 9922TIP3 OH286339 1.627 6.585 12.915 0.2661 0.0278 -0.4064 9922TIP3 H186340 1.682 6.659 12.890 -0.7125 0.1640 -2.3116 9922TIP3 H286341 1.546 6.625 12.947 0.3992 -0.2114 0.2522 9923TIP3 OH286342 5.947 9.573 1.839 -0.0218 -0.5402 -0.3781 9923TIP3 H186343 5.932 9.657 1.882 -2.4314 -1.3048 0.4262 9923TIP3 H286344 5.888 9.573 1.764 -0.4005 -1.6688 -0.1077 9924TIP3 OH286345 3.152 1.984 0.939 -0.0419 -0.1305 0.0262 9924TIP3 H186346 3.222 1.979 1.005 -1.7547 0.3770 1.9778 9924TIP3 H286347 3.083 1.928 0.973 -1.3143 0.7981 -0.9484 9925TIP3 OH286348 3.874 9.511 5.177 0.4736 0.0850 -0.0065 9925TIP3 H186349 3.855 9.568 5.252 1.6444 -1.2887 1.4254 9925TIP3 H286350 3.806 9.444 5.181 -0.1136 0.6137 -0.8759 9926TIP3 OH286351 1.585 11.134 3.489 -0.2786 0.0614 -1.0640 9926TIP3 H186352 1.557 11.079 3.417 -0.3566 -0.9407 -0.2868 9926TIP3 H286353 1.533 11.105 3.564 1.5530 -0.7003 0.0071 9927TIP3 OH286354 3.855 7.401 11.369 -0.4017 0.3587 -0.1917 9927TIP3 H186355 3.938 7.443 11.391 0.9728 -1.8867 -0.6645 9927TIP3 H286356 3.846 7.414 11.275 0.3957 -0.8876 -0.4718 9928TIP3 OH286357 10.701 1.498 4.808 0.1876 -0.5910 0.4846 9928TIP3 H186358 10.692 1.431 4.741 0.8099 0.9155 -1.1997 9928TIP3 H286359 10.787 1.483 4.846 0.2584 -0.8621 0.2184 9929TIP3 OH286360 1.328 5.313 10.891 0.7688 -0.3596 -0.0100 9929TIP3 H186361 1.410 5.280 10.929 1.6602 0.5428 -1.0734 9929TIP3 H286362 1.351 5.337 10.801 -0.4164 0.8777 -0.0108 9930TIP3 OH286363 2.150 0.767 1.698 -0.3960 0.4675 0.2034 9930TIP3 H186364 2.149 0.701 1.628 0.8918 0.0447 0.5557 9930TIP3 H286365 2.230 0.748 1.748 -0.6910 1.4831 1.1013 9931TIP3 OH286366 9.221 2.950 10.630 -0.3950 -0.3354 -0.2431 9931TIP3 H186367 9.151 2.987 10.684 2.2803 0.9263 2.6845 9931TIP3 H286368 9.218 2.856 10.648 -0.3876 -0.0935 1.1496 9932TIP3 OH286369 4.587 11.665 12.755 0.0098 -0.6611 0.2408 9932TIP3 H186370 4.491 11.657 12.755 0.0021 -0.6844 0.8528 9932TIP3 H286371 4.605 11.735 12.818 0.2550 1.8438 -2.4628 9933TIP3 OH286372 6.687 0.626 10.263 -0.7673 -0.3268 0.0249 9933TIP3 H186373 6.625 0.599 10.195 0.1462 1.5520 -1.6349 9933TIP3 H286374 6.641 0.696 10.310 -0.1848 0.6653 -0.8357 9934TIP3 OH286375 0.372 3.621 2.747 -0.3973 0.8045 0.5453 9934TIP3 H186376 0.394 3.597 2.658 0.4042 0.8795 0.7171 9934TIP3 H286377 0.288 3.577 2.764 -0.0886 0.0211 0.0796 9935TIP3 OH286378 5.968 5.869 2.072 0.2095 -0.5942 0.8980 9935TIP3 H186379 5.894 5.888 2.014 0.9151 1.2608 0.5283 9935TIP3 H286380 5.965 5.939 2.138 2.3621 0.3551 0.1007 9936TIP3 OH286381 5.399 8.043 2.230 0.2097 0.6170 0.3223 9936TIP3 H186382 5.481 8.081 2.260 -0.1474 1.7079 -0.0465 9936TIP3 H286383 5.331 8.101 2.265 -0.3237 0.5632 -0.5908 9937TIP3 OH286384 3.679 0.682 9.008 -0.1328 0.0147 -0.1114 9937TIP3 H186385 3.595 0.708 9.046 0.4393 1.5052 0.1880 9937TIP3 H286386 3.679 0.720 8.920 0.4158 0.4406 0.0663 9938TIP3 OH286387 8.666 11.347 0.388 -0.1536 -0.0390 -0.0304 9938TIP3 H186388 8.580 11.385 0.370 -0.9062 -1.6454 -0.0231 9938TIP3 H286389 8.652 11.253 0.380 1.8651 -0.2928 -1.1219 9939TIP3 OH286390 4.867 6.683 9.993 0.0599 0.2655 -0.0309 9939TIP3 H186391 4.881 6.678 10.088 -5.3038 -1.4523 1.0173 9939TIP3 H286392 4.836 6.772 9.978 -1.3075 -0.1088 0.3831 9940TIP3 OH286393 11.738 3.501 1.523 0.1874 -0.0841 -0.2486 9940TIP3 H186394 11.738 3.427 1.462 -0.5618 -0.5585 0.3022 9940TIP3 H286395 11.661 3.486 1.578 -1.0356 2.0640 -1.2604 9941TIP3 OH286396 6.853 10.069 11.553 0.4359 0.2719 -0.1259 9941TIP3 H186397 6.929 10.098 11.604 0.8688 -2.5394 0.9830 9941TIP3 H286398 6.834 9.981 11.586 -2.0831 0.1087 -1.7775 9942TIP3 OH286399 6.605 8.306 9.433 -0.0039 0.4026 0.0227 9942TIP3 H186400 6.519 8.274 9.457 -1.0253 1.6800 -1.7041 9942TIP3 H286401 6.652 8.314 9.516 -1.6151 -0.0713 1.0256 9943TIP3 OH286402 7.066 9.872 1.592 0.6409 -0.1205 0.4483 9943TIP3 H186403 7.013 9.887 1.670 -1.4080 1.5781 -1.1777 9943TIP3 H286404 7.028 9.794 1.552 1.5391 -0.8487 0.9659 9944TIP3 OH286405 11.186 5.416 1.715 -0.1773 0.5349 0.8017 9944TIP3 H186406 11.119 5.371 1.767 -0.8684 -0.8378 -1.1487 9944TIP3 H286407 11.220 5.348 1.656 2.6181 1.2990 1.3586 9945TIP3 OH286408 4.760 1.364 0.517 0.7396 -0.1514 0.7544 9945TIP3 H186409 4.666 1.383 0.514 0.5196 -1.0472 1.3302 9945TIP3 H286410 4.802 1.448 0.505 -0.1525 0.4137 1.3985 9946TIP3 OH286411 5.850 2.989 1.190 -0.5284 0.5064 -0.1683 9946TIP3 H186412 5.768 2.965 1.234 0.0608 0.1702 0.7865 9946TIP3 H286413 5.897 3.041 1.255 0.9751 -1.1823 0.1612 9947TIP3 OH286414 0.933 10.467 10.950 0.0757 -0.1188 -0.4208 9947TIP3 H186415 1.026 10.460 10.972 0.0031 -3.1309 -0.6467 9947TIP3 H286416 0.928 10.440 10.859 -1.1314 -1.1265 -0.0759 9948TIP3 OH286417 11.085 6.725 12.629 -0.1402 0.2350 -0.4675 9948TIP3 H186418 11.029 6.767 12.694 -0.2951 -0.7392 0.0479 9948TIP3 H286419 11.063 6.632 12.635 -0.4062 0.1489 -2.1424 9949TIP3 OH286420 1.111 3.892 12.770 -0.7307 0.0337 -0.4594 9949TIP3 H186421 1.193 3.920 12.730 -1.8834 2.7333 -1.2104 9949TIP3 H286422 1.084 3.967 12.824 -2.1926 -1.1860 0.5700 9950TIP3 OH286423 5.112 10.127 2.687 0.2632 0.0222 0.5103 9950TIP3 H186424 5.088 10.213 2.653 0.8668 -0.2518 -0.6781 9950TIP3 H286425 5.140 10.078 2.609 -1.3682 -1.6921 0.9361 9951TIP3 OH286426 6.485 0.450 8.495 -0.2793 -0.1102 -0.4357 9951TIP3 H186427 6.514 0.526 8.444 -0.1126 -0.0498 -0.2519 9951TIP3 H286428 6.435 0.397 8.432 -0.5864 0.2594 -0.5094 9952TIP3 OH286429 8.979 0.795 2.167 0.5867 -0.2372 0.5336 9952TIP3 H186430 8.886 0.817 2.172 -0.5014 -4.0918 0.5045 9952TIP3 H286431 8.993 0.773 2.075 1.2453 -0.6631 0.7298 9953TIP3 OH286432 2.564 2.300 10.021 0.4020 -0.1105 -0.4624 9953TIP3 H186433 2.585 2.221 10.069 -0.9113 -0.0685 0.2335 9953TIP3 H286434 2.627 2.303 9.949 0.0080 -2.1804 -0.9529 9954TIP3 OH286435 5.506 0.198 12.661 -0.2476 0.3809 0.0256 9954TIP3 H186436 5.518 0.131 12.729 -0.7791 1.3268 1.0786 9954TIP3 H286437 5.445 0.158 12.599 0.9095 -0.8277 -0.3787 9955TIP3 OH286438 11.623 7.307 10.665 -0.3552 0.7795 -0.3626 9955TIP3 H186439 11.604 7.381 10.723 -0.3319 -0.0271 0.7169 9955TIP3 H286440 11.555 7.309 10.599 -0.0360 2.0881 -0.6732 9956TIP3 OH286441 2.812 3.754 9.187 -0.1891 -0.1211 0.0153 9956TIP3 H186442 2.808 3.679 9.246 -2.4014 -0.2201 -0.1521 9956TIP3 H286443 2.831 3.828 9.244 -0.3264 -0.4920 0.5578 9957TIP3 OH286444 7.594 9.275 4.867 0.2793 0.0901 0.2297 9957TIP3 H186445 7.673 9.326 4.887 0.9970 -1.2642 0.9185 9957TIP3 H286446 7.623 9.184 4.865 -1.4180 -0.5277 1.3541 9958TIP3 OH286447 9.839 1.848 9.674 0.0304 0.1982 0.2724 9958TIP3 H186448 9.808 1.938 9.679 1.4874 0.7101 0.7732 9958TIP3 H286449 9.789 1.802 9.741 1.2024 1.2979 1.9990 9959TIP3 OH286450 3.009 8.095 1.031 -0.4196 -0.0221 0.3415 9959TIP3 H186451 2.945 8.117 0.963 0.4261 0.6151 -0.2735 9959TIP3 H286452 3.004 8.168 1.093 -1.6360 -0.9040 1.3307 9960TIP3 OH286453 11.923 8.499 10.651 1.1375 0.2465 -0.3049 9960TIP3 H186454 11.845 8.455 10.617 0.7539 0.2704 0.5223 9960TIP3 H286455 11.888 8.570 10.704 1.6449 -1.0938 1.9276 9961TIP3 OH286456 4.924 2.255 8.875 -0.2529 -0.3203 0.4958 9961TIP3 H186457 4.946 2.254 8.782 -0.7163 1.7081 0.3081 9961TIP3 H286458 4.859 2.186 8.885 0.3817 -1.0913 -0.5167 9962TIP3 OH286459 10.257 10.518 1.220 0.1344 -0.6607 -0.2420 9962TIP3 H186460 10.323 10.559 1.164 -1.3215 0.1342 -1.4270 9962TIP3 H286461 10.210 10.592 1.260 -0.6986 -1.1894 -0.2208 9963TIP3 OH286462 10.351 7.664 11.250 0.0976 -0.4391 0.8942 9963TIP3 H186463 10.431 7.623 11.218 -0.1224 -0.2758 0.1061 9963TIP3 H286464 10.375 7.756 11.263 -0.0705 -0.2800 0.1815 9964TIP3 OH286465 7.778 9.699 10.563 -0.4307 -0.1159 0.1650 9964TIP3 H186466 7.790 9.788 10.596 0.1322 -0.7067 1.6107 9964TIP3 H286467 7.703 9.706 10.504 -0.7561 1.2104 0.6944 9965TIP3 OH286468 0.139 2.374 0.395 0.3830 -0.1550 0.6105 9965TIP3 H186469 0.141 2.278 0.393 -0.0089 -0.1470 -0.3821 9965TIP3 H286470 0.077 2.399 0.326 1.7548 0.8607 -0.3019 9966TIP3 OH286471 3.896 4.028 12.419 0.0924 0.1539 -0.1359 9966TIP3 H186472 3.850 4.089 12.361 -0.6438 0.9204 1.2062 9966TIP3 H286473 3.849 3.945 12.408 -0.0339 0.2876 -0.6275 9967TIP3 OH286474 3.976 11.044 9.097 -0.1026 0.3109 -0.1358 9967TIP3 H186475 3.936 11.021 9.181 1.5717 0.3198 0.7236 9967TIP3 H286476 4.070 11.028 9.111 0.0242 -1.6858 -2.6829 9968TIP3 OH286477 8.465 7.493 2.642 -0.0736 0.1544 -0.0583 9968TIP3 H186478 8.381 7.538 2.647 0.7787 1.9371 -0.8013 9968TIP3 H286479 8.502 7.519 2.557 0.7637 -1.4700 -0.2367 9969TIP3 OH286480 10.109 5.511 11.190 0.2927 0.1695 -0.3389 9969TIP3 H186481 10.123 5.445 11.121 0.6583 -1.5997 1.3525 9969TIP3 H286482 10.196 5.548 11.205 0.3442 0.0365 -0.3110 9970TIP3 OH286483 10.103 9.921 3.889 0.0553 0.0943 0.3633 9970TIP3 H186484 10.044 9.983 3.846 -1.5439 -3.1580 -2.6556 9970TIP3 H286485 10.159 9.888 3.819 1.1553 -1.5570 1.9157 9971TIP3 OH286486 1.149 4.069 11.489 0.1880 -0.1513 -0.0947 9971TIP3 H186487 1.079 4.092 11.550 0.9054 -0.5736 0.9177 9971TIP3 H286488 1.115 3.995 11.439 -0.6938 0.6778 -0.7451 9972TIP3 OH286489 5.604 8.627 8.727 -0.4177 -0.0959 -0.2675 9972TIP3 H186490 5.690 8.589 8.745 -0.6698 0.1439 1.6522 9972TIP3 H286491 5.623 8.716 8.697 0.0330 -0.1303 -0.0979 9973TIP3 OH286492 4.333 7.184 9.209 0.2981 -0.1469 -0.0756 9973TIP3 H186493 4.322 7.216 9.298 1.0050 0.1505 -0.0875 9973TIP3 H286494 4.346 7.090 9.218 -1.6253 -0.4439 -0.0251 9974TIP3 OH286495 0.005 7.982 2.227 0.2437 -0.3476 0.7217 9974TIP3 H186496 0.030 7.921 2.157 -0.0947 -1.5081 1.5839 9974TIP3 H286497 0.001 8.068 2.184 1.3490 -0.8233 -0.3877 9975TIP3 OH286498 6.820 3.815 2.136 0.6210 0.4114 0.2523 9975TIP3 H186499 6.795 3.723 2.139 0.5831 0.3932 -0.4979 9975TIP3 H286500 6.813 3.840 2.043 -2.0599 1.8920 0.7441 9976TIP3 OH286501 9.766 9.441 1.181 -0.0067 -0.3975 0.0863 9976TIP3 H186502 9.803 9.490 1.255 0.4920 -1.7720 0.7899 9976TIP3 H286503 9.672 9.461 1.183 0.3062 1.2729 -0.2627 9977TIP3 OH286504 7.120 4.710 2.637 0.0542 0.4321 0.6577 9977TIP3 H186505 7.044 4.663 2.672 0.6100 -1.1092 -0.1391 9977TIP3 H286506 7.090 4.744 2.553 0.2506 -0.2405 0.3085 9978TIP3 OH286507 7.586 0.867 2.251 -0.4179 -0.6312 -0.2134 9978TIP3 H186508 7.597 0.819 2.169 -2.0588 -0.2818 -0.6824 9978TIP3 H286509 7.659 0.839 2.306 0.0859 -1.7138 -1.3959 9979TIP3 OH286510 6.595 0.605 9.785 0.4549 -0.3115 -0.6579 9979TIP3 H186511 6.643 0.529 9.751 2.3391 0.2218 0.6976 9979TIP3 H286512 6.646 0.681 9.756 0.4202 0.2766 0.7482 9980TIP3 OH286513 1.421 2.537 11.435 0.6373 -0.1532 -0.5638 9980TIP3 H186514 1.351 2.547 11.370 1.8396 -0.7563 -1.9987 9980TIP3 H286515 1.429 2.624 11.475 -1.5545 -0.2851 0.3615 9981TIP3 OH286516 2.190 7.573 9.220 0.0564 -0.2917 0.1789 9981TIP3 H186517 2.108 7.572 9.171 0.9692 1.1896 -1.4916 9981TIP3 H286518 2.234 7.491 9.195 0.0036 -0.0918 -0.5754 9982TIP3 OH286519 2.357 -0.003 4.021 0.1716 -0.7491 0.6825 9982TIP3 H186520 2.283 0.057 4.013 0.6444 -0.1528 0.7509 9982TIP3 H286521 2.421 0.028 3.958 0.4076 -1.2063 0.6919 9983TIP3 OH286522 2.246 7.875 4.718 0.2405 -0.1771 0.3745 9983TIP3 H186523 2.260 7.806 4.653 0.9253 0.2218 0.0894 9983TIP3 H286524 2.244 7.956 4.667 -0.8792 0.0005 0.6680 9984TIP3 OH286525 6.651 9.725 0.837 -0.3070 0.3406 -0.1734 9984TIP3 H186526 6.740 9.739 0.868 -0.8305 0.7255 1.2172 9984TIP3 H286527 6.624 9.809 0.801 -0.2367 0.3279 -0.2556 9985TIP3 OH286528 7.871 7.078 0.775 -0.1662 -0.3598 0.7410 9985TIP3 H186529 7.834 7.084 0.687 0.7168 -0.5161 0.3440 9985TIP3 H286530 7.942 7.014 0.767 0.1858 -0.0766 1.4665 9986TIP3 OH286531 7.330 10.726 3.893 0.1340 -0.4183 -0.3725 9986TIP3 H186532 7.347 10.702 3.802 -0.2385 1.0268 -0.8398 9986TIP3 H286533 7.235 10.719 3.902 -0.0101 0.9537 -0.5716 9987TIP3 OH286534 4.651 0.273 12.872 -0.0765 1.0625 -0.2110 9987TIP3 H186535 4.603 0.328 12.811 1.1220 0.5879 -1.6496 9987TIP3 H286536 4.715 0.331 12.913 0.0973 1.0745 -0.5034 9988TIP3 OH286537 7.493 3.639 9.663 0.5401 -0.5228 0.1187 9988TIP3 H186538 7.505 3.707 9.597 0.0126 -1.0623 -0.5499 9988TIP3 H286539 7.458 3.564 9.615 -1.0454 -0.5418 1.1809 9989TIP3 OH286540 9.791 8.341 8.858 -0.1345 0.1212 0.7376 9989TIP3 H186541 9.829 8.427 8.875 -1.7078 1.1898 -0.7733 9989TIP3 H286542 9.743 8.352 8.776 -1.3835 -1.8569 1.1347 9990TIP3 OH286543 3.360 3.382 1.476 0.5440 0.1011 -0.1162 9990TIP3 H186544 3.337 3.347 1.391 -0.5354 2.5045 -0.8951 9990TIP3 H286545 3.438 3.435 1.460 -1.0265 2.5062 -0.1755 9991TIP3 OH286546 8.284 8.050 8.678 0.1799 0.0885 0.0112 9991TIP3 H186547 8.342 8.093 8.741 0.6635 -0.5473 0.0193 9991TIP3 H286548 8.277 7.960 8.710 0.1515 -0.1482 -0.6420 9992TIP3 OH286549 2.500 2.057 3.628 0.7349 0.0260 0.7849 9992TIP3 H186550 2.456 2.006 3.697 0.1683 -0.9839 -0.2818 9992TIP3 H286551 2.591 2.029 3.633 0.3962 -1.2744 0.0881 9993TIP3 OH286552 11.398 2.256 9.681 0.0756 0.3580 -0.1100 9993TIP3 H186553 11.347 2.335 9.701 0.4050 0.1901 1.4958 9993TIP3 H286554 11.347 2.211 9.614 -2.4175 -0.2583 2.0433 9994TIP3 OH286555 2.765 6.341 12.531 0.1601 -0.2190 -0.2256 9994TIP3 H186556 2.708 6.313 12.460 0.5429 0.7491 -0.9494 9994TIP3 H286557 2.706 6.365 12.602 -0.1998 -1.8743 0.0647 9995TIP3 OH286558 11.425 11.530 1.187 0.3685 0.2442 0.5478 9995TIP3 H186559 11.351 11.590 1.186 -0.0252 -0.1908 -1.7030 9995TIP3 H286560 11.443 11.516 1.280 -0.0534 3.1403 1.1673 9996TIP3 OH286561 5.636 3.738 3.964 -0.5258 -0.6408 0.2465 9996TIP3 H186562 5.632 3.804 4.033 0.1807 -0.7996 0.4538 9996TIP3 H286563 5.554 3.748 3.915 -0.6052 0.1039 0.5256 9997TIP3 OH286564 0.233 5.639 9.923 0.5470 0.1598 0.5056 9997TIP3 H186565 0.299 5.668 9.860 -0.3923 0.0316 -0.5824 9997TIP3 H286566 0.279 5.635 10.006 1.7460 0.6825 -0.1047 9998TIP3 OH286567 8.498 2.227 3.551 0.4757 -0.1183 0.0056 9998TIP3 H186568 8.500 2.183 3.636 -2.4989 1.0986 0.8394 9998TIP3 H286569 8.446 2.169 3.495 -1.0552 0.9269 0.2851 9999TIP3 OH286570 6.674 2.333 0.355 -0.3436 0.0937 -0.3777 9999TIP3 H186571 6.604 2.293 0.303 -0.2669 -1.6233 0.7692 9999TIP3 H286572 6.739 2.263 0.367 0.4264 0.9386 0.6067 10000TIP3 OH286573 6.854 9.002 4.553 -0.3583 -0.4888 0.1164 10000TIP3 H186574 6.898 8.917 4.550 0.0950 -0.2403 -1.3795 10000TIP3 H286575 6.922 9.065 4.528 -0.5440 0.4013 1.7385 10001TIP3 OH286576 1.136 2.013 10.117 0.1010 -0.5153 -0.2074 10001TIP3 H186577 1.222 2.004 10.158 -0.9710 1.6091 2.8928 10001TIP3 H286578 1.134 2.103 10.085 -0.5436 -0.9600 -1.5022 10002TIP3 OH286579 9.057 0.650 9.050 -0.9687 -0.2104 -0.8124 10002TIP3 H186580 9.049 0.575 9.110 1.0182 -0.9265 -1.3812 10002TIP3 H286581 9.148 0.650 9.023 -1.6729 0.4182 -3.4544 10003TIP3 OH286582 6.913 1.037 11.120 -0.5562 -0.1059 0.3504 10003TIP3 H186583 6.868 0.958 11.091 -3.0321 0.6254 1.7735 10003TIP3 H286584 6.854 1.108 11.094 0.5870 1.0874 0.9112 10004TIP3 OH286585 11.817 5.608 3.009 0.0656 0.6934 -0.3590 10004TIP3 H186586 11.882 5.678 3.012 -0.4054 1.1973 -1.2241 10004TIP3 H286587 11.753 5.638 2.944 0.4382 -1.0272 -1.6258 10005TIP3 OH286588 6.967 1.325 10.882 -0.2215 0.1589 -0.3677 10005TIP3 H186589 6.934 1.248 10.835 -1.6553 0.8025 -0.4340 10005TIP3 H286590 6.911 1.397 10.854 0.9941 1.2155 -0.1650 10006TIP3 OH286591 3.097 3.384 2.709 -0.2443 0.4560 -0.4485 10006TIP3 H186592 3.131 3.317 2.650 -0.5840 0.3043 -0.4769 10006TIP3 H286593 3.008 3.354 2.730 -0.7845 1.3948 -1.2628 10007TIP3 OH286594 2.072 6.158 12.541 0.6228 -0.0420 -1.4668 10007TIP3 H186595 2.082 6.172 12.447 1.9166 -0.4694 -1.4092 10007TIP3 H286596 2.133 6.220 12.581 -1.2370 1.4524 -0.8078 10008TIP3 OH286597 8.285 1.267 1.256 0.1252 -0.2056 -0.0338 10008TIP3 H186598 8.311 1.339 1.314 -0.4252 0.0604 -0.1122 10008TIP3 H286599 8.352 1.200 1.270 0.3039 0.0764 0.5007 10009TIP3 OH286600 11.067 1.243 9.831 0.4365 -0.4110 -0.1669 10009TIP3 H186601 11.136 1.177 9.840 0.1793 -0.9817 -1.9428 10009TIP3 H286602 11.061 1.284 9.918 1.3019 -2.0241 0.7018 10010TIP3 OH286603 8.067 2.536 10.769 -0.0486 0.0757 0.0708 10010TIP3 H186604 8.026 2.542 10.683 -1.4221 0.1456 0.7045 10010TIP3 H286605 7.994 2.544 10.831 0.9050 -0.0283 1.2405 10011TIP3 OH286606 11.758 5.590 9.408 0.1712 -0.1398 0.2294 10011TIP3 H186607 11.709 5.507 9.405 -1.3083 0.6874 0.3518 10011TIP3 H286608 11.795 5.593 9.496 -1.7389 0.3644 1.0730 10012TIP3 OH286609 1.683 10.575 2.254 0.0897 -0.4564 0.2754 10012TIP3 H186610 1.751 10.508 2.265 0.2603 -0.1985 0.8187 10012TIP3 H286611 1.699 10.637 2.325 -0.6292 -0.3218 0.3217 10013TIP3 OH286612 7.829 3.489 9.001 -0.1435 -0.1127 -0.0108 10013TIP3 H186613 7.863 3.410 9.044 0.8591 0.7184 0.7823 10013TIP3 H286614 7.773 3.456 8.931 0.9962 -1.5259 -0.2948 10014TIP3 OH286615 7.664 3.714 0.435 -0.0832 0.0477 0.7325 10014TIP3 H186616 7.611 3.668 0.370 0.6877 -0.8689 0.7448 10014TIP3 H286617 7.601 3.738 0.504 -0.5782 -0.5719 0.5049 10015TIP3 OH286618 8.087 6.614 9.754 -0.1830 -0.5730 0.1238 10015TIP3 H186619 7.997 6.632 9.782 -0.3095 0.6616 -1.0037 10015TIP3 H286620 8.142 6.660 9.818 -0.4263 0.7939 -0.6263 10016TIP3 OH286621 3.351 7.128 3.397 -0.0725 -0.0457 0.1685 10016TIP3 H186622 3.314 7.137 3.485 0.1290 1.1639 0.1466 10016TIP3 H286623 3.390 7.213 3.378 2.7301 -1.2165 0.1715 10017TIP3 OH286624 8.778 2.536 8.228 -0.9091 0.3642 0.1538 10017TIP3 H186625 8.695 2.512 8.186 -1.1229 -2.2981 1.7957 10017TIP3 H286626 8.754 2.555 8.319 0.0121 2.0748 0.0774 10018TIP3 OH286627 4.837 9.578 12.450 0.3194 0.1196 -0.7341 10018TIP3 H186628 4.797 9.648 12.501 -3.2574 -2.7350 0.8002 10018TIP3 H286629 4.801 9.589 12.362 0.0804 0.4429 -0.5988 10019TIP3 OH286630 2.901 2.903 12.014 0.1771 -0.8927 -0.2066 10019TIP3 H186631 2.884 2.910 11.921 1.8832 -1.1345 -0.5746 10019TIP3 H286632 2.966 2.970 12.032 -2.9373 1.9502 1.6724 10020TIP3 OH286633 6.581 4.955 10.048 0.1060 0.6325 0.3520 10020TIP3 H186634 6.593 4.988 10.137 2.2943 0.2232 0.2562 10020TIP3 H286635 6.487 4.941 10.040 -0.0546 -0.1500 2.8987 10021TIP3 OH286636 6.304 9.484 12.015 0.4389 0.7870 -0.0407 10021TIP3 H186637 6.364 9.468 11.941 -0.6794 0.7070 -0.9532 10021TIP3 H286638 6.218 9.461 11.981 -0.0645 0.4998 1.3999 10022TIP3 OH286639 8.476 7.605 3.886 0.6698 -0.5916 0.1972 10022TIP3 H186640 8.523 7.619 3.968 1.6290 -0.0462 -0.4309 10022TIP3 H286641 8.469 7.510 3.878 2.7204 -0.7532 -0.2479 10023TIP3 OH286642 7.795 8.586 10.604 -0.4504 0.5021 0.5710 10023TIP3 H186643 7.707 8.560 10.577 -0.8211 0.9051 1.3399 10023TIP3 H286644 7.819 8.522 10.671 -0.0110 0.1820 0.1062 10024TIP3 OH286645 3.536 7.931 1.768 0.1013 0.0770 0.4973 10024TIP3 H186646 3.583 7.949 1.849 -0.3735 1.9141 0.4159 10024TIP3 H286647 3.470 7.866 1.792 -1.1690 1.8159 2.0474 10025TIP3 OH286648 2.497 5.375 3.728 -0.2259 -0.7164 -0.2055 10025TIP3 H186649 2.530 5.319 3.658 -0.9336 -1.8035 0.3068 10025TIP3 H286650 2.495 5.463 3.689 1.5339 -0.8915 -0.8111 10026TIP3 OH286651 0.794 5.456 1.065 -0.1011 0.1646 0.0991 10026TIP3 H186652 0.867 5.454 1.003 -0.8927 -1.0901 -0.8330 10026TIP3 H286653 0.754 5.542 1.052 -0.8781 -0.4565 -1.9007 10027TIP3 OH286654 9.616 8.709 2.841 0.4691 -0.4530 -0.3785 10027TIP3 H186655 9.543 8.769 2.824 -0.4218 -0.5732 2.4442 10027TIP3 H286656 9.602 8.636 2.781 0.1441 0.9760 -2.1245 10028TIP3 OH286657 1.548 4.565 2.085 0.1897 0.4061 0.4534 10028TIP3 H186658 1.589 4.537 2.003 -0.4201 -0.7739 0.5284 10028TIP3 H286659 1.593 4.646 2.108 0.1320 0.9520 -1.2382 10029TIP3 OH286660 7.641 4.170 0.932 -0.5401 0.1626 -0.3561 10029TIP3 H186661 7.633 4.209 1.019 2.0995 0.7325 -0.2867 10029TIP3 H286662 7.568 4.108 0.927 -2.3246 1.9614 1.2101 10030TIP3 OH286663 10.981 11.269 12.116 -0.1029 -0.4326 -0.4500 10030TIP3 H186664 10.948 11.184 12.087 -0.2699 -1.2849 2.0122 10030TIP3 H286665 11.004 11.314 12.035 1.4959 -3.4104 -1.8394 10031TIP3 OH286666 0.699 8.410 12.891 0.5683 0.2005 -0.0968 10031TIP3 H186667 0.733 8.332 12.847 -1.0302 0.2489 -1.5277 10031TIP3 H286668 0.626 8.378 12.944 -0.7891 0.8328 -1.5291 10032TIP3 OH286669 10.938 7.201 3.123 -0.0223 -0.1084 0.4461 10032TIP3 H186670 10.964 7.234 3.209 2.6823 0.5913 -0.5271 10032TIP3 H286671 10.850 7.238 3.109 -1.4834 -1.9370 3.6580 10033TIP3 OH286672 8.959 0.314 2.572 0.0937 0.1649 -0.1276 10033TIP3 H186673 9.024 0.250 2.601 0.3150 -0.1735 -1.3398 10033TIP3 H286674 9.011 0.391 2.547 -0.1063 0.5050 0.4841 10034TIP3 OH286675 0.085 9.886 0.526 0.1121 0.0387 0.0493 10034TIP3 H186676 0.026 9.950 0.566 -1.2780 0.1100 -2.0059 10034TIP3 H286677 0.037 9.803 0.530 0.1766 -0.0587 -0.9232 10035TIP3 OH286678 8.667 6.957 12.094 0.0803 0.3779 -0.8892 10035TIP3 H186679 8.608 7.000 12.032 -1.5308 0.0889 0.3615 10035TIP3 H286680 8.672 6.866 12.064 1.1713 0.7351 -1.8752 10036TIP3 OH286681 11.073 7.629 10.680 0.4119 -0.4468 0.2655 10036TIP3 H186682 10.990 7.657 10.718 1.9975 1.8672 2.2982 10036TIP3 H286683 11.076 7.535 10.697 -1.9122 -0.6778 -0.2405 10037TIP3 OH286684 2.580 2.838 0.164 0.0565 0.1349 0.0174 10037TIP3 H186685 2.507 2.831 0.226 -0.7400 -3.4409 -1.0914 10037TIP3 H286686 2.656 2.803 0.211 0.0638 -0.0999 -0.1666 10038TIP3 OH286687 9.038 4.633 9.954 0.4632 0.6352 -0.3944 10038TIP3 H186688 9.118 4.580 9.963 -1.0551 -1.6530 0.8377 10038TIP3 H286689 9.027 4.643 9.860 1.7644 0.2530 -0.6110 10039TIP3 OH286690 7.756 11.839 3.829 0.1551 -0.0008 0.1030 10039TIP3 H186691 7.771 11.821 3.922 -2.6758 -0.0651 0.6432 10039TIP3 H286692 7.787 11.929 3.817 -0.9588 0.6339 1.5809 10040TIP3 OH286693 3.978 5.638 0.202 0.3362 0.0855 0.2033 10040TIP3 H186694 3.965 5.567 0.139 0.5042 -1.0030 1.3665 10040TIP3 H286695 3.970 5.718 0.150 -0.1633 -0.7725 -1.0743 10041TIP3 OH286696 8.590 2.402 1.300 0.3014 -0.1686 0.5281 10041TIP3 H186697 8.596 2.485 1.348 0.1450 0.6700 -0.8595 10041TIP3 H286698 8.612 2.425 1.210 0.0612 -1.6130 0.0841 10042TIP3 OH286699 4.485 8.268 12.602 -0.0809 -0.2333 -0.2244 10042TIP3 H186700 4.532 8.211 12.542 0.6924 -0.0396 0.1846 10042TIP3 H286701 4.442 8.208 12.663 1.4160 -0.3832 0.7182 10043TIP3 OH286702 8.594 9.197 1.260 -0.2329 -0.3636 -0.0892 10043TIP3 H186703 8.678 9.201 1.305 0.6962 0.6359 -1.8381 10043TIP3 H286704 8.616 9.182 1.168 -1.9545 0.1454 -0.6228 10044TIP3 OH286705 0.603 2.044 2.374 -0.7144 -0.1979 0.0744 10044TIP3 H186706 0.557 2.123 2.345 -0.4016 0.2329 0.7305 10044TIP3 H286707 0.667 2.075 2.437 -0.8453 -1.0279 0.6303 10045TIP3 OH286708 8.460 9.775 8.437 -0.3708 0.5528 -0.3168 10045TIP3 H186709 8.483 9.857 8.481 -0.4659 -0.5131 1.8189 10045TIP3 H286710 8.506 9.780 8.353 -0.4972 2.8388 -0.3283 10046TIP3 OH286711 8.182 2.738 12.240 0.0682 -0.3128 0.3408 10046TIP3 H186712 8.105 2.705 12.285 -0.2560 -0.1937 -0.1254 10046TIP3 H286713 8.149 2.805 12.180 0.1476 -2.2048 -1.9646 10047TIP3 OH286714 8.134 11.649 11.422 -0.0893 -0.6582 0.2023 10047TIP3 H186715 8.198 11.608 11.480 2.3428 -0.1275 -1.9411 10047TIP3 H286716 8.099 11.722 11.472 1.8198 -0.3007 1.0922 10048TIP3 OH286717 -0.030 5.834 0.677 0.7232 -0.3487 -0.0151 10048TIP3 H186718 0.039 5.776 0.710 0.6406 0.6959 2.1585 10048TIP3 H286719 0.014 5.918 0.663 -0.0598 0.2909 1.2695 10049TIP3 OH286720 2.152 9.644 8.981 -0.1045 0.2801 -0.1104 10049TIP3 H186721 2.141 9.635 9.076 1.5148 0.0447 0.0926 10049TIP3 H286722 2.088 9.711 8.955 -1.0848 -0.1812 1.0116 10050TIP3 OH286723 8.092 2.612 0.720 0.4449 0.0939 0.5659 10050TIP3 H186724 8.098 2.529 0.767 -1.9253 0.7504 2.2593 10050TIP3 H286725 8.019 2.658 0.763 -1.0836 1.3403 -2.9857 10051TIP3 OH286726 6.145 3.657 12.766 0.7103 0.4108 0.0014 10051TIP3 H186727 6.162 3.723 12.834 -0.5693 0.7448 0.0268 10051TIP3 H286728 6.173 3.698 12.685 0.7996 0.6276 0.1408 10052TIP3 OH286729 9.492 6.542 0.458 0.8197 0.2579 -0.3632 10052TIP3 H186730 9.431 6.614 0.474 0.9807 0.1343 0.9034 10052TIP3 H286731 9.436 6.464 0.457 1.0485 -0.0390 2.3197 10053TIP3 OH286732 8.445 4.527 0.326 -0.0226 -0.5032 0.4872 10053TIP3 H186733 8.495 4.455 0.287 -0.7899 -1.9941 2.1336 10053TIP3 H286734 8.356 4.514 0.294 -0.1226 -0.1314 0.6084 10054TIP3 OH286735 4.580 2.765 11.569 1.0463 0.0850 0.0496 10054TIP3 H186736 4.578 2.817 11.649 0.7920 -0.6290 0.5212 10054TIP3 H286737 4.492 2.775 11.531 1.7867 2.0822 -1.2552 10055TIP3 OH286738 10.812 7.394 9.042 -0.5447 0.2445 0.8157 10055TIP3 H186739 10.819 7.483 9.009 1.1644 -0.0888 0.1467 10055TIP3 H286740 10.869 7.343 8.984 -1.2823 -1.2333 1.3475 10056TIP3 OH286741 6.353 5.295 3.270 -0.2846 -0.4379 -0.1476 10056TIP3 H186742 6.355 5.350 3.348 -0.2087 -0.2582 -0.2757 10056TIP3 H286743 6.441 5.302 3.233 -0.5483 0.1158 -0.6898 10057TIP3 OH286744 4.634 1.159 10.333 -0.6664 -0.3349 0.4639 10057TIP3 H186745 4.589 1.197 10.409 0.3903 -0.5768 1.2328 10057TIP3 H286746 4.606 1.214 10.259 -2.3014 -0.5580 0.8818 10058TIP3 OH286747 9.646 0.514 2.970 0.2237 -0.4962 -0.4154 10058TIP3 H186748 9.700 0.559 2.905 -0.7343 -0.8401 -1.4732 10058TIP3 H286749 9.703 0.506 3.046 1.2175 0.3364 -1.0380 10059TIP3 OH286750 8.798 10.545 2.421 -0.0063 0.8705 0.4887 10059TIP3 H186751 8.834 10.582 2.340 -0.1937 2.9294 1.2925 10059TIP3 H286752 8.871 10.545 2.482 0.0652 -0.4377 0.4240 10060TIP3 OH286753 4.263 8.294 1.215 0.3538 0.9853 -0.4031 10060TIP3 H186754 4.275 8.200 1.232 -1.1825 0.3826 -2.3212 10060TIP3 H286755 4.235 8.329 1.300 3.1470 0.2397 0.9807 10061TIP3 OH286756 6.909 3.406 5.348 -0.4425 0.1459 0.0381 10061TIP3 H186757 6.816 3.430 5.355 -0.4007 0.0118 1.4104 10061TIP3 H286758 6.917 3.329 5.405 0.1748 -0.8937 -1.3960 10062TIP3 OH286759 9.896 11.217 9.151 -0.2275 0.9328 -0.0413 10062TIP3 H186760 9.852 11.141 9.188 1.8977 -0.7376 -0.7652 10062TIP3 H286761 9.925 11.267 9.227 0.7262 -0.4405 0.5337 10063TIP3 OH286762 6.623 5.289 11.356 -0.2470 0.4059 0.2688 10063TIP3 H186763 6.550 5.308 11.416 -0.2782 -1.9560 1.0810 10063TIP3 H286764 6.580 5.267 11.273 -0.5200 -1.3521 0.8506 10064TIP3 OH286765 1.366 10.548 1.100 0.1526 0.1984 -0.5015 10064TIP3 H186766 1.447 10.592 1.073 -1.2514 2.3494 -1.5084 10064TIP3 H286767 1.298 10.586 1.044 -1.7959 -0.4524 1.2783 10065TIP3 OH286768 5.289 2.154 1.422 -0.3552 -0.0258 -0.0242 10065TIP3 H186769 5.280 2.190 1.334 -0.8879 -0.1929 -0.0438 10065TIP3 H286770 5.290 2.059 1.409 -0.7901 -0.0584 0.1813 10066TIP3 OH286771 1.900 6.519 12.192 -0.5533 0.3703 -0.1076 10066TIP3 H186772 1.862 6.544 12.277 -0.8532 -1.6268 0.4059 10066TIP3 H286773 1.992 6.500 12.212 0.1084 2.5757 -0.8199 10067TIP3 OH286774 7.173 8.771 3.055 -0.7072 -0.7579 -0.4953 10067TIP3 H186775 7.208 8.810 2.975 -0.5410 -0.5483 -0.3205 10067TIP3 H286776 7.079 8.765 3.039 -0.8393 0.3857 -0.2444 10068TIP3 OH286777 8.871 6.155 0.448 0.2691 -0.9141 -0.1407 10068TIP3 H186778 8.872 6.066 0.413 0.1270 -1.4081 1.0720 10068TIP3 H286779 8.787 6.191 0.419 0.2937 -1.1847 -0.5656 10069TIP3 OH286780 2.086 11.567 12.342 0.9754 -0.0758 0.2269 10069TIP3 H186781 2.172 11.554 12.302 1.2229 1.1035 0.3319 10069TIP3 H286782 2.054 11.479 12.361 2.6837 -0.4977 1.2923 10070TIP3 OH286783 4.666 6.882 11.337 0.0795 0.3234 0.3719 10070TIP3 H186784 4.639 6.949 11.399 -1.2149 -0.0743 0.2691 10070TIP3 H286785 4.607 6.892 11.263 1.2478 0.4392 -0.5872 10071TIP3 OH286786 6.399 6.600 10.574 -0.4128 -0.4665 -0.0649 10071TIP3 H186787 6.445 6.550 10.642 -0.4787 0.8775 1.0241 10071TIP3 H286788 6.314 6.620 10.614 0.2385 1.9611 0.2796 10072TIP3 OH286789 0.387 5.388 12.679 -0.4122 -0.0026 0.3617 10072TIP3 H186790 0.467 5.386 12.626 0.9158 0.7542 2.2192 10072TIP3 H286791 0.371 5.297 12.702 -1.3886 -0.4366 -1.7755 10073TIP3 OH286792 7.397 6.214 3.590 0.5349 -0.3049 -0.3015 10073TIP3 H186793 7.476 6.161 3.578 1.0250 0.4743 -0.6299 10073TIP3 H286794 7.405 6.283 3.524 1.0551 1.5282 1.6110 10074TIP3 OH286795 3.049 6.716 12.789 -0.0577 0.3549 -0.2439 10074TIP3 H186796 3.008 6.772 12.855 -0.9710 -1.6202 0.9743 10074TIP3 H286797 3.137 6.752 12.778 -0.3862 1.6073 0.9529 10075TIP3 OH286798 11.442 6.706 10.310 -0.4550 0.0931 -0.0198 10075TIP3 H186799 11.356 6.671 10.333 -0.5362 0.6235 0.4756 10075TIP3 H286800 11.454 6.781 10.368 0.2700 0.1205 -0.2053 10076TIP3 OH286801 6.788 4.080 9.314 0.0328 -0.6237 -0.8831 10076TIP3 H186802 6.717 4.139 9.339 -0.5858 -2.0527 0.9230 10076TIP3 H286803 6.752 3.992 9.326 1.8276 -1.3802 -0.7138 10077TIP3 OH286804 9.809 7.778 0.132 -0.1399 -0.3182 -0.2557 10077TIP3 H186805 9.785 7.696 0.175 0.2917 -0.3793 -0.1194 10077TIP3 H286806 9.728 7.809 0.091 -0.6225 -0.1192 0.8285 10078TIP3 OH286807 6.952 8.943 10.560 -0.3319 -0.2195 0.5525 10078TIP3 H186808 7.017 8.875 10.542 -0.5831 0.0211 -1.5109 10078TIP3 H286809 6.971 9.012 10.497 -1.9753 0.2902 0.5628 10079TIP3 OH286810 3.274 8.050 0.972 -0.3404 0.6619 0.2131 10079TIP3 H186811 3.183 8.028 0.990 0.1113 -1.4012 0.3121 10079TIP3 H286812 3.298 8.114 1.039 -0.9225 -0.9942 2.0965 10080TIP3 OH286813 8.769 6.723 12.013 -0.5888 -0.1026 -0.5565 10080TIP3 H186814 8.848 6.719 12.067 -1.2234 0.0879 0.4176 10080TIP3 H286815 8.772 6.644 11.959 0.6669 0.3049 -1.1315 10081TIP3 OH286816 9.340 6.983 1.264 0.0636 0.2528 0.2488 10081TIP3 H186817 9.327 7.064 1.313 -0.0026 0.1525 0.3983 10081TIP3 H286818 9.263 6.930 1.285 -0.2182 0.4080 -0.3562 10082TIP3 OH286819 5.833 5.964 3.482 0.1631 1.1028 0.1141 10082TIP3 H186820 5.882 5.906 3.423 -1.5551 -1.0421 0.6298 10082TIP3 H286821 5.752 5.982 3.434 -0.0328 1.7157 0.6686 10083TIP3 OH286822 9.754 1.327 1.290 0.0432 -0.0327 -0.2839 10083TIP3 H186823 9.691 1.284 1.349 0.0039 -0.5782 -0.7233 10083TIP3 H286824 9.706 1.402 1.256 -0.8003 -1.1064 -1.5365 10084TIP3 OH286825 8.371 0.485 4.518 -0.6427 0.0139 -0.5070 10084TIP3 H186826 8.431 0.555 4.545 -0.5172 -0.6474 1.0557 10084TIP3 H286827 8.308 0.477 4.590 -0.0516 -2.1260 -0.1288 10085TIP3 OH286828 4.031 8.208 9.729 -0.0179 0.6711 0.4079 10085TIP3 H186829 3.980 8.162 9.796 -1.3937 0.0999 -0.9629 10085TIP3 H286830 4.071 8.282 9.775 -1.0732 0.4051 1.8104 10086TIP3 OH286831 3.453 6.706 2.593 0.1222 0.3242 0.4935 10086TIP3 H186832 3.406 6.624 2.578 -0.7257 1.0859 -1.4835 10086TIP3 H286833 3.451 6.718 2.688 0.9004 -2.2502 0.9035 10087TIP3 OH286834 5.371 7.789 2.328 0.6517 0.2706 0.2796 10087TIP3 H186835 5.380 7.873 2.285 0.3718 -0.0839 -0.4820 10087TIP3 H286836 5.459 7.767 2.359 1.2248 -0.2407 -1.5688 10088TIP3 OH286837 5.059 7.061 2.396 0.1156 0.1386 -0.2151 10088TIP3 H186838 5.141 7.107 2.412 -0.9938 1.9590 0.5615 10088TIP3 H286839 5.061 6.988 2.458 -0.1302 1.9311 2.0680 10089TIP3 OH286840 2.138 4.961 11.282 -0.4240 0.0080 0.3400 10089TIP3 H186841 2.130 4.992 11.192 -1.2089 1.9479 1.0239 10089TIP3 H286842 2.232 4.966 11.300 -0.4997 2.1826 0.4239 10090TIP3 OH286843 10.891 7.136 12.829 0.1382 0.2754 0.0882 10090TIP3 H186844 10.976 7.093 12.842 0.3158 0.4952 -0.3259 10090TIP3 H286845 10.907 7.198 12.758 -0.2852 0.5576 0.2390 10091TIP3 OH286846 0.556 4.596 10.203 0.2310 0.6324 0.0652 10091TIP3 H186847 0.651 4.587 10.208 0.0671 -0.8602 2.6441 10091TIP3 H286848 0.528 4.524 10.146 0.6319 1.1600 -0.8138 10092TIP3 OH286849 5.715 6.116 12.723 0.1010 -0.2174 0.3394 10092TIP3 H186850 5.720 6.052 12.653 -0.9307 0.0561 0.0005 10092TIP3 H286851 5.770 6.080 12.793 -1.3952 -2.0565 0.6315 10093TIP3 OH286852 3.093 0.766 9.664 0.3641 0.0180 -0.1394 10093TIP3 H186853 3.128 0.683 9.632 -1.7550 -0.2039 -2.1553 10093TIP3 H286854 3.066 0.747 9.753 0.6700 -1.2228 -0.2815 10094TIP3 OH286855 6.159 2.563 9.795 1.0617 0.2151 0.5096 10094TIP3 H186856 6.137 2.609 9.876 2.5995 0.0182 1.0600 10094TIP3 H286857 6.230 2.615 9.757 1.0480 -0.2737 -0.1925 10095TIP3 OH286858 10.868 5.112 0.637 0.1614 -0.3426 0.5321 10095TIP3 H186859 10.824 5.049 0.695 1.0777 -2.0746 -0.5607 10095TIP3 H286860 10.810 5.118 0.561 0.3743 -0.3587 0.3668 10096TIP3 OH286861 2.116 1.866 1.525 -0.9317 -0.4575 -0.0792 10096TIP3 H186862 2.091 1.867 1.433 -1.7426 -0.8879 0.1240 10096TIP3 H286863 2.033 1.859 1.572 -0.8327 2.5822 0.8112 10097TIP3 OH286864 10.506 10.459 4.862 0.1067 -0.6239 -0.4256 10097TIP3 H186865 10.507 10.396 4.934 -0.0255 -0.7591 -0.5413 10097TIP3 H286866 10.489 10.544 4.904 1.6286 -0.4503 -0.1002 10098TIP3 OH286867 3.637 8.912 1.330 -0.5287 -0.7157 -0.2227 10098TIP3 H186868 3.585 8.967 1.271 -0.7107 -0.3199 0.2975 10098TIP3 H286869 3.633 8.957 1.415 1.5333 -0.0782 -0.3891 10099TIP3 OH286870 1.976 3.344 9.557 -0.2349 0.1830 0.0094 10099TIP3 H186871 2.063 3.335 9.596 -0.3476 -0.5312 0.0945 10099TIP3 H286872 1.986 3.311 9.468 0.0046 1.7431 -0.5857 10100TIP3 OH286873 6.180 1.062 11.298 -0.5256 -0.5859 -0.0087 10100TIP3 H186874 6.199 1.151 11.326 -1.4645 -0.5093 0.4034 10100TIP3 H286875 6.194 1.062 11.203 0.1869 -0.1986 0.0897 10101TIP3 OH286876 2.497 4.021 8.928 -0.0972 -0.4207 -0.8350 10101TIP3 H186877 2.585 4.005 8.960 -0.8488 -0.3971 1.4347 10101TIP3 H286878 2.472 3.939 8.885 0.7423 -0.7129 -0.7898 10102TIP3 OH286879 4.188 6.905 11.072 -0.6170 0.4356 0.4814 10102TIP3 H186880 4.148 6.862 10.997 0.6552 -0.5252 0.3275 10102TIP3 H286881 4.121 6.900 11.141 -0.7808 -1.1610 0.2421 10103TIP3 OH286882 5.892 5.421 1.281 -0.5094 -0.1450 0.5505 10103TIP3 H186883 5.798 5.410 1.268 -0.2308 -0.5040 -1.4846 10103TIP3 H286884 5.912 5.368 1.358 -2.2395 1.4620 2.2261 10104TIP3 OH286885 4.529 10.293 2.707 0.2528 0.7031 0.0666 10104TIP3 H186886 4.453 10.240 2.684 1.7018 -1.3764 -0.2885 10104TIP3 H286887 4.564 10.252 2.786 0.9211 1.7089 0.3103 10105TIP3 OH286888 0.641 4.322 9.797 -0.2028 0.2544 0.2327 10105TIP3 H186889 0.691 4.253 9.752 0.7174 1.9926 -1.5826 10105TIP3 H286890 0.622 4.386 9.728 1.0510 2.9689 2.2264 10106TIP3 OH286891 5.041 9.811 10.952 -0.1466 0.5072 -0.1879 10106TIP3 H186892 5.107 9.755 10.911 0.2173 2.7653 -2.9798 10106TIP3 H286893 4.962 9.797 10.900 -0.8922 0.4891 0.9074 10107TIP3 OH286894 1.918 10.172 10.242 -0.1238 -0.2495 0.7318 10107TIP3 H186895 1.879 10.199 10.159 1.6407 0.4732 0.0967 10107TIP3 H286896 1.847 10.181 10.306 -1.8977 -1.9656 -0.8361 10108TIP3 OH286897 7.366 5.184 10.574 0.3024 -0.1317 0.1283 10108TIP3 H186898 7.404 5.097 10.570 0.7870 0.1041 -0.5854 10108TIP3 H286899 7.351 5.208 10.482 -3.8094 -1.1800 0.3105 10109TIP3 OH286900 7.293 2.898 2.789 -0.5888 0.1592 0.1433 10109TIP3 H186901 7.251 2.865 2.709 -1.1590 0.5577 0.2701 10109TIP3 H286902 7.222 2.902 2.853 -0.4668 1.2777 0.2262 10110TIP3 OH286903 4.273 10.333 12.036 0.2829 -0.1850 0.2525 10110TIP3 H186904 4.354 10.380 12.054 0.6329 -0.8726 0.4850 10110TIP3 H286905 4.229 10.329 12.121 -0.5136 1.1179 -0.0649 10111TIP3 OH286906 2.878 1.428 0.970 -0.5998 -0.0991 -0.1425 10111TIP3 H186907 2.840 1.341 0.957 -1.0421 -0.1529 1.3769 10111TIP3 H286908 2.971 1.411 0.987 -0.8725 -0.3848 1.1747 10112TIP3 OH286909 1.526 7.560 8.669 0.0987 -0.3584 -0.3582 10112TIP3 H186910 1.598 7.506 8.702 0.3535 0.2191 0.0292 10112TIP3 H286911 1.506 7.523 8.583 0.0801 -1.2546 0.0223 10113TIP3 OH286912 5.514 8.876 0.947 -0.2114 -0.1818 0.5650 10113TIP3 H186913 5.517 8.871 1.042 2.8874 2.5072 0.7725 10113TIP3 H286914 5.464 8.956 0.929 0.4727 0.1273 0.0074 10114TIP3 OH286915 3.595 10.805 12.086 -0.7929 0.0462 0.1388 10114TIP3 H186916 3.571 10.888 12.127 -0.5323 0.0776 0.2289 10114TIP3 H286917 3.629 10.829 12.000 0.6911 0.1682 0.7321 10115TIP3 OH286918 2.643 7.222 9.765 0.4221 0.5814 -0.5183 10115TIP3 H186919 2.620 7.308 9.731 1.3432 1.1350 0.1989 10115TIP3 H286920 2.697 7.241 9.842 -2.5127 -0.5218 2.0552 10116TIP3 OH286921 7.617 1.507 4.357 -0.2377 -0.1952 -0.1401 10116TIP3 H186922 7.706 1.531 4.383 -0.0825 -2.3096 1.4891 10116TIP3 H286923 7.563 1.528 4.433 -0.9948 0.1422 -0.7525 10117TIP3 OH286924 2.265 11.756 1.247 1.1658 -0.0805 0.7389 10117TIP3 H186925 2.331 11.686 1.248 2.0955 0.7805 1.6621 10117TIP3 H286926 2.288 11.812 1.321 -0.3438 0.4994 0.8034 10118TIP3 OH286927 4.184 10.884 0.810 0.2613 0.2034 0.0965 10118TIP3 H186928 4.125 10.858 0.739 -0.4875 -2.6471 1.6127 10118TIP3 H286929 4.242 10.809 0.822 -0.0902 0.2669 2.8820 10119TIP3 OH286930 7.118 7.450 1.502 0.4881 0.6439 -0.2012 10119TIP3 H186931 7.207 7.447 1.537 0.3029 1.0209 0.3289 10119TIP3 H286932 7.126 7.489 1.415 0.8604 0.4992 -0.2310 10120TIP3 OH286933 11.691 9.503 0.119 0.2802 0.1888 0.2760 10120TIP3 H186934 11.598 9.518 0.137 0.2168 0.1430 -0.0082 10120TIP3 H286935 11.707 9.551 0.038 0.1607 -1.0043 -0.4606 10121TIP3 OH286936 9.350 8.878 12.758 0.4112 0.0380 -0.0481 10121TIP3 H186937 9.304 8.888 12.674 -0.0165 -0.4296 0.1305 10121TIP3 H286938 9.429 8.932 12.748 -1.3528 2.9258 0.5277 10122TIP3 OH286939 7.198 4.994 1.720 -0.4208 -0.1144 0.0714 10122TIP3 H186940 7.174 4.954 1.637 -2.2051 0.5509 0.2204 10122TIP3 H286941 7.114 5.017 1.761 0.4646 1.5516 1.0725 10123TIP3 OH286942 10.081 6.668 11.269 -0.5524 -0.7206 -0.1874 10123TIP3 H186943 10.098 6.762 11.274 0.1082 -0.8193 -0.4108 10123TIP3 H286944 10.147 6.629 11.326 -1.0679 -1.0258 0.2043 10124TIP3 OH286945 9.316 5.049 12.401 -0.3128 -0.0658 -0.4242 10124TIP3 H186946 9.381 4.988 12.438 -0.1789 0.5997 0.4667 10124TIP3 H286947 9.269 4.996 12.337 1.2866 -0.4930 -1.3147 10125TIP3 OH286948 2.129 1.379 0.715 0.0311 0.5226 0.9500 10125TIP3 H186949 2.195 1.314 0.689 -0.5168 0.5018 -0.4928 10125TIP3 H286950 2.090 1.408 0.632 -1.5543 0.7567 1.7325 10126TIP3 OH286951 11.293 11.094 3.739 -0.3948 0.1599 0.2755 10126TIP3 H186952 11.331 11.182 3.738 -0.1305 0.0600 0.9966 10126TIP3 H286953 11.241 11.089 3.659 -0.4104 0.9726 0.2307 10127TIP3 OH286954 10.526 1.056 12.316 -0.2110 0.1247 0.2866 10127TIP3 H186955 10.502 0.964 12.302 -0.5601 0.3929 -0.9707 10127TIP3 H286956 10.445 1.098 12.346 -0.4925 0.3475 -0.7457 10128TIP3 OH286957 2.593 2.958 4.736 -0.5673 -0.5968 0.6087 10128TIP3 H186958 2.686 2.940 4.750 0.0915 1.4041 -0.7231 10128TIP3 H286959 2.578 3.043 4.778 -2.0500 -1.3134 1.6069 10129TIP3 OH286960 10.052 6.546 2.071 -0.4804 -0.3393 -0.0097 10129TIP3 H186961 10.040 6.523 2.163 -1.1847 -1.2011 -0.2952 10129TIP3 H286962 9.973 6.597 2.049 -0.0133 0.4097 0.0192 10130TIP3 OH286963 8.918 10.847 12.069 0.3333 -0.2987 -0.6536 10130TIP3 H186964 8.891 10.777 12.129 1.5229 0.0721 0.3711 10130TIP3 H286965 8.960 10.801 11.997 0.0965 -0.6970 -0.5415 10131TIP3 OH286966 3.741 8.824 3.842 0.1977 -0.6328 -0.3171 10131TIP3 H186967 3.735 8.831 3.938 1.1815 -2.3538 -0.0765 10131TIP3 H286968 3.742 8.915 3.812 -1.8676 -0.0445 1.1465 10132TIP3 OH286969 9.295 8.219 10.783 -0.1277 0.5141 0.1885 10132TIP3 H186970 9.228 8.193 10.719 0.9381 2.8930 -2.0457 10132TIP3 H286971 9.246 8.236 10.864 -1.9304 0.3091 -0.8205 10133TIP3 OH286972 10.797 9.075 11.729 0.6053 0.0176 0.2095 10133TIP3 H186973 10.784 9.027 11.811 -2.2540 -0.3230 -0.3485 10133TIP3 H286974 10.802 9.167 11.756 1.8111 -0.2335 0.9102 10134TIP3 OH286975 9.804 5.179 9.905 -0.5408 -0.2866 0.6660 10134TIP3 H186976 9.866 5.251 9.911 -1.4554 0.4965 0.9476 10134TIP3 H286977 9.749 5.200 9.829 -1.2535 -0.3176 1.1602 10135TIP3 OH286978 6.670 10.914 10.792 -0.1910 0.5087 -0.3584 10135TIP3 H186979 6.660 10.874 10.879 -1.0205 -0.8397 -1.0300 10135TIP3 H286980 6.663 11.008 10.808 -0.3909 0.2868 1.0306 10136TIP3 OH286981 10.254 1.204 2.811 0.3564 -0.2243 0.3192 10136TIP3 H186982 10.179 1.144 2.812 -0.3495 0.6090 -0.4899 10136TIP3 H286983 10.302 1.182 2.731 -0.3277 0.7563 -0.3887 10137TIP3 OH286984 11.777 11.282 1.071 0.3252 0.3755 -0.2180 10137TIP3 H186985 11.850 11.269 1.010 0.6684 0.7754 0.1001 10137TIP3 H286986 11.701 11.296 1.014 0.2275 -1.3754 -0.5562 10138TIP3 OH286987 7.730 1.242 8.618 -0.4177 0.1395 -0.0895 10138TIP3 H186988 7.765 1.154 8.622 0.1696 0.2367 -2.3646 10138TIP3 H286989 7.635 1.230 8.625 -0.2919 -0.5610 0.5727 10139TIP3 OH286990 7.693 10.164 12.098 0.1898 0.3986 -0.1615 10139TIP3 H186991 7.687 10.109 12.176 0.9274 0.1730 -0.2533 10139TIP3 H286992 7.647 10.115 12.030 0.5660 0.0467 -0.1615 10140TIP3 OH286993 5.200 3.931 7.987 0.3129 0.4984 -0.1461 10140TIP3 H186994 5.249 3.882 7.922 -0.1262 -0.1111 -0.0255 10140TIP3 H286995 5.260 4.001 8.014 0.2780 1.1136 -1.6116 10141TIP3 OH286996 9.545 4.369 11.322 0.1536 0.5495 -0.0910 10141TIP3 H186997 9.504 4.362 11.236 0.9319 -0.3593 -0.3982 10141TIP3 H286998 9.477 4.407 11.378 -1.5551 -1.9483 -0.3040 10142TIP3 OH286999 6.129 11.045 9.496 0.2134 0.3756 -0.4778 10142TIP3 H187000 6.108 10.968 9.442 -1.8983 -0.6686 1.6238 10142TIP3 H287001 6.223 11.039 9.511 0.2457 -1.3050 -1.0807 10143TIP3 OH287002 6.619 3.868 10.819 -0.2627 0.7250 0.3931 10143TIP3 H187003 6.688 3.924 10.786 -0.5966 0.1182 -1.4459 10143TIP3 H287004 6.544 3.886 10.763 -0.2430 -1.8570 -0.6117 10144TIP3 OH287005 6.409 0.017 11.217 0.2093 0.0868 -0.0301 10144TIP3 H187006 6.408 0.110 11.192 2.1344 0.4602 1.0892 10144TIP3 H287007 6.493 0.004 11.259 0.4994 -2.4825 -1.1737 10145TIP3 OH287008 10.423 8.885 9.805 0.2012 0.3291 0.3263 10145TIP3 H187009 10.339 8.843 9.783 1.5327 -1.8791 -0.9914 10145TIP3 H287010 10.433 8.871 9.899 -1.3917 1.6556 0.7329 10146TIP3 OH287011 0.274 3.296 10.637 -0.0012 0.9686 0.4019 10146TIP3 H187012 0.262 3.372 10.693 2.2761 1.3495 0.4667 10146TIP3 H287013 0.185 3.273 10.608 -0.7397 3.9531 -0.0629 10147TIP3 OH287014 9.773 8.165 2.915 0.0617 0.3205 -0.4088 10147TIP3 H187015 9.805 8.081 2.948 -0.5376 0.3522 0.2817 10147TIP3 H287016 9.698 8.142 2.861 -2.5997 0.5706 2.8520 10148TIP3 OH287017 5.015 8.076 12.588 0.5467 -0.2976 0.3671 10148TIP3 H187018 4.997 7.988 12.555 -0.9344 0.3993 -0.7720 10148TIP3 H287019 5.073 8.116 12.523 1.0289 -0.3230 0.7659 10149TIP3 OH287020 3.422 7.755 1.223 0.3487 -0.3032 0.8356 10149TIP3 H187021 3.490 7.822 1.215 -0.0521 0.0116 0.0225 10149TIP3 H287022 3.351 7.799 1.270 -0.1653 0.0385 -0.2527 10150TIP3 OH287023 5.967 1.825 4.523 -0.0400 -0.4720 -0.3804 10150TIP3 H187024 6.010 1.747 4.489 2.2842 1.3754 -1.9973 10150TIP3 H287025 5.920 1.862 4.448 0.5817 0.7466 -0.1918 10151TIP3 OH287026 11.146 6.943 0.298 -0.0056 0.5498 -0.4027 10151TIP3 H187027 11.067 6.903 0.332 0.6638 -0.6036 -0.1483 10151TIP3 H287028 11.141 6.929 0.203 2.1551 -4.0919 -0.1054 10152TIP3 OH287029 6.980 5.259 2.033 -0.0400 0.2407 0.3263 10152TIP3 H187030 6.946 5.334 2.081 -0.6125 0.5196 -0.4918 10152TIP3 H287031 7.044 5.296 1.973 -1.5278 0.3471 -1.2749 10153TIP3 OH287032 1.216 5.455 0.237 -0.2327 -0.3010 -0.5173 10153TIP3 H187033 1.254 5.542 0.222 -0.8966 -0.3225 -2.7683 10153TIP3 H287034 1.285 5.405 0.280 1.1566 0.5602 -1.6808 10154TIP3 OH287035 3.097 9.051 11.814 0.3456 -0.2399 -0.2842 10154TIP3 H187036 3.158 9.105 11.763 0.3495 1.2671 1.2447 10154TIP3 H287037 3.079 8.977 11.757 1.7992 0.4322 -1.7214 10155TIP3 OH287038 11.686 7.524 8.680 -0.5176 -0.5739 0.1520 10155TIP3 H187039 11.707 7.585 8.750 1.2603 -1.1275 0.1516 10155TIP3 H287040 11.627 7.460 8.721 2.2972 -2.2394 1.9141 10156TIP3 OH287041 1.244 9.678 2.340 -0.2562 -0.2101 -0.3066 10156TIP3 H187042 1.153 9.696 2.319 -0.2670 -2.0829 -2.3297 10156TIP3 H287043 1.246 9.584 2.358 1.1134 0.0065 0.8637 10157TIP3 OH287044 1.821 5.989 1.564 -0.2402 -0.0390 -0.2109 10157TIP3 H187045 1.728 6.013 1.558 -0.0772 0.7536 0.2801 10157TIP3 H287046 1.863 6.040 1.495 0.0666 0.8864 0.6444 10158TIP3 OH287047 3.307 8.966 1.012 -0.0421 -0.1917 -0.0044 10158TIP3 H187048 3.244 8.995 0.946 -0.4975 0.5696 0.7474 10158TIP3 H287049 3.391 8.963 0.965 -0.1548 1.3898 -0.3730 10159TIP3 OH287050 9.986 9.407 12.497 -0.4214 0.4680 -0.3026 10159TIP3 H187051 9.905 9.450 12.468 -0.0920 0.3363 -1.4896 10159TIP3 H287052 9.969 9.313 12.486 -0.4099 0.3934 0.2879 10160TIP3 OH287053 10.854 2.055 1.385 0.6488 0.4574 -0.3431 10160TIP3 H187054 10.766 2.061 1.348 -0.0210 0.8770 1.2086 10160TIP3 H287055 10.840 2.056 1.480 2.2637 -0.5821 -0.0500 10161TIP3 OH287056 2.145 8.294 11.783 0.0596 -0.0667 -0.6960 10161TIP3 H187057 2.180 8.363 11.839 -0.6689 -0.9523 0.8979 10161TIP3 H287058 2.205 8.292 11.708 2.0106 0.1025 0.7768 10162TIP3 OH287059 7.823 9.376 1.600 -0.6326 -0.1885 0.5790 10162TIP3 H187060 7.912 9.403 1.625 0.0519 -0.7703 -1.0470 10162TIP3 H287061 7.836 9.329 1.517 -2.4784 -0.2635 0.3097 10163TIP3 OH287062 5.814 7.390 9.139 -0.2381 -0.6963 -0.2936 10163TIP3 H187063 5.842 7.382 9.048 0.1761 -0.0334 -0.2306 10163TIP3 H287064 5.848 7.312 9.182 1.3002 -0.0386 -0.2806 10164TIP3 OH287065 1.293 2.179 9.890 -0.2466 0.3553 -0.6096 10164TIP3 H187066 1.223 2.157 9.829 -0.0078 0.3005 -0.8635 10164TIP3 H287067 1.250 2.232 9.957 -0.5781 0.1360 -0.6427 10165TIP3 OH287068 1.032 0.886 0.430 -0.5348 0.5814 0.3288 10165TIP3 H187069 0.964 0.821 0.448 0.7859 -0.7457 0.6597 10165TIP3 H287070 1.057 0.918 0.517 0.0534 0.2217 0.2964 10166TIP3 OH287071 4.967 11.395 11.559 -0.3642 -0.2376 -0.1079 10166TIP3 H187072 4.983 11.365 11.469 0.5784 0.8661 -0.3205 10166TIP3 H287073 4.914 11.474 11.549 0.7493 0.5596 0.2485 10167TIP3 OH287074 0.512 11.185 9.884 -0.0207 0.1220 -0.8224 10167TIP3 H187075 0.455 11.258 9.860 0.1312 1.0583 1.3862 10167TIP3 H287076 0.466 11.142 9.957 1.5185 0.2046 0.2444 10168TIP3 OH287077 3.070 8.873 8.269 0.2959 -0.3095 0.5469 10168TIP3 H187078 3.057 8.876 8.174 0.7264 0.3340 0.4972 10168TIP3 H287079 3.073 8.965 8.295 1.6043 -0.4438 0.9721 10169TIP3 OH287080 10.713 2.986 1.645 -0.3391 -0.4698 -0.4607 10169TIP3 H187081 10.756 3.071 1.654 -0.5476 0.1378 -3.9610 10169TIP3 H287082 10.630 2.996 1.691 -0.2128 1.0976 -0.5381 10170TIP3 OH287083 9.458 7.094 3.188 -0.3567 0.1355 -0.6107 10170TIP3 H187084 9.457 7.072 3.281 1.4566 0.1704 -0.5490 10170TIP3 H287085 9.547 7.127 3.172 -0.5932 0.0079 -2.3846 10171TIP3 OH287086 7.373 6.584 11.339 0.6603 -0.3357 -0.3249 10171TIP3 H187087 7.289 6.566 11.381 -0.1259 1.1570 -1.1820 10171TIP3 H287088 7.413 6.498 11.327 -0.5065 -1.0306 0.5480 10172TIP3 OH287089 11.429 6.759 10.678 -0.2503 -0.5174 0.7707 10172TIP3 H187090 11.449 6.678 10.631 1.4932 0.1466 0.3035 10172TIP3 H287091 11.414 6.732 10.768 -2.5651 -1.6782 0.1239 10173TIP3 OH287092 6.562 8.003 3.620 0.0189 -0.1006 0.2971 10173TIP3 H187093 6.566 7.928 3.560 0.5289 0.2989 -0.1705 10173TIP3 H287094 6.589 8.078 3.568 -0.3139 0.3922 0.8140 10174TIP3 OH287095 11.552 3.579 12.842 0.1296 0.2800 0.0475 10174TIP3 H187096 11.638 3.622 12.850 -0.2487 0.9531 0.6158 10174TIP3 H287097 11.518 3.577 12.931 -0.0193 -0.9193 -0.0198 10175TIP3 OH287098 4.713 0.991 12.957 -0.1931 -0.1705 -0.1756 10175TIP3 H187099 4.619 1.009 12.950 -0.4485 -1.6577 -0.9799 10175TIP3 H287100 4.741 0.977 12.866 0.8069 0.1914 0.0668 10176TIP3 OH287101 8.217 3.107 2.807 -0.2582 -0.2184 -0.2889 10176TIP3 H187102 8.195 3.110 2.900 -0.9047 0.9985 -0.4547 10176TIP3 H287103 8.237 3.016 2.789 2.3368 -0.1344 1.6162 10177TIP3 OH287104 3.248 9.606 9.338 0.2089 0.5871 -0.2735 10177TIP3 H187105 3.257 9.545 9.411 0.8954 -0.5871 -1.2942 10177TIP3 H287106 3.288 9.687 9.369 0.5077 0.1024 0.6396 10178TIP3 OH287107 10.526 10.452 9.274 -0.2002 0.0001 0.3127 10178TIP3 H187108 10.591 10.512 9.239 -0.5435 -0.1993 -0.6883 10178TIP3 H287109 10.558 10.365 9.251 -0.3575 -0.1409 0.6192 10179TIP3 OH287110 0.521 6.163 9.732 0.1849 -0.3918 0.8959 10179TIP3 H187111 0.585 6.234 9.729 -1.1685 0.8683 0.7847 10179TIP3 H287112 0.504 6.142 9.640 0.5034 -0.8061 0.9276 10180TIP3 OH287113 10.348 0.245 10.801 0.0618 0.0753 0.3183 10180TIP3 H187114 10.323 0.160 10.764 2.3382 -0.8736 0.7603 10180TIP3 H287115 10.274 0.302 10.783 -1.1149 -1.7358 -0.9211 10181TIP3 OH287116 6.056 1.621 9.334 -0.3618 0.9029 0.1219 10181TIP3 H187117 6.087 1.655 9.418 -0.2073 -0.0614 0.4650 10181TIP3 H287118 6.126 1.562 9.304 -2.4124 -2.6625 1.7199 10182TIP3 OH287119 1.578 10.509 3.104 -0.1498 -0.4066 -0.2936 10182TIP3 H187120 1.561 10.587 3.052 -1.4531 0.6572 1.5916 10182TIP3 H287121 1.495 10.460 3.101 0.9097 -2.2310 -2.1613 10183TIP3 OH287122 7.847 3.903 3.805 0.0221 0.2858 -0.0000 10183TIP3 H187123 7.907 3.837 3.769 -1.7516 -2.1757 1.2576 10183TIP3 H287124 7.782 3.916 3.736 -0.7972 -0.9332 0.5118 10184TIP3 OH287125 8.546 5.507 12.399 -0.1286 -0.8629 0.1325 10184TIP3 H187126 8.479 5.527 12.464 -0.1621 0.7020 -0.3526 10184TIP3 H287127 8.629 5.523 12.444 -0.1509 0.1466 -0.1577 10185TIP3 OH287128 5.525 7.496 4.421 -0.0705 -0.3450 0.0115 10185TIP3 H187129 5.608 7.520 4.461 -0.4190 1.6327 -0.3391 10185TIP3 H287130 5.532 7.402 4.405 2.3891 -0.1115 -0.6805 10186TIP3 OH287131 5.594 2.410 11.219 0.1400 0.2026 -0.9574 10186TIP3 H187132 5.647 2.373 11.149 -0.9189 0.1276 -1.7444 10186TIP3 H287133 5.532 2.340 11.242 0.9206 -0.0420 0.5695 10187TIP3 OH287134 10.545 0.354 4.568 0.0300 0.0767 -0.0952 10187TIP3 H187135 10.579 0.271 4.600 1.5081 0.5471 -0.3783 10187TIP3 H287136 10.554 0.414 4.642 1.5112 0.6398 -0.6926 10188TIP3 OH287137 2.037 5.743 11.932 0.0461 0.5148 0.5233 10188TIP3 H187138 2.015 5.650 11.936 0.3621 0.4484 0.7329 10188TIP3 H287139 1.982 5.778 11.862 1.1105 -0.1641 -0.6907 10189TIP3 OH287140 7.503 1.415 9.672 -0.2386 -0.0492 -0.2459 10189TIP3 H187141 7.574 1.474 9.697 -0.4554 -0.1476 0.6249 10189TIP3 H287142 7.545 1.329 9.663 0.2549 0.3593 -2.4089 10190TIP3 OH287143 11.188 6.392 4.602 -0.3865 -0.3587 -0.1747 10190TIP3 H187144 11.127 6.323 4.630 -2.0427 0.4710 -1.5040 10190TIP3 H287145 11.170 6.465 4.661 -0.2754 -0.3038 -0.2096 10191TIP3 OH287146 7.597 11.133 10.863 0.1346 -0.3067 -0.1343 10191TIP3 H187147 7.518 11.112 10.913 -0.6654 -2.2077 -1.9992 10191TIP3 H287148 7.662 11.157 10.929 -1.2274 -1.3312 1.6756 10192TIP3 OH287149 1.346 1.316 1.744 0.1828 0.4940 0.3560 10192TIP3 H187150 1.335 1.396 1.692 -1.0850 -0.3625 -0.7620 10192TIP3 H287151 1.362 1.347 1.833 1.5585 2.0058 -0.3665 10193TIP3 OH287152 10.589 10.220 2.844 0.5173 0.7599 -0.3783 10193TIP3 H187153 10.533 10.290 2.812 0.4179 -0.0100 -1.9814 10193TIP3 H287154 10.545 10.139 2.819 1.5708 0.1316 -0.2969 10194TIP3 OH287155 6.857 11.238 12.071 -0.2711 -0.4602 -0.5247 10194TIP3 H187156 6.871 11.269 12.161 0.4803 0.3082 -0.8833 10194TIP3 H287157 6.766 11.211 12.069 -0.2485 -0.6800 0.5273 10195TIP3 OH287158 4.774 5.293 12.370 -0.5823 -0.4449 0.4709 10195TIP3 H187159 4.691 5.329 12.338 -0.8382 0.2727 1.8481 10195TIP3 H287160 4.835 5.367 12.365 -0.2459 -0.7343 0.2599 10196TIP3 OH287161 8.879 9.589 12.600 0.0499 -0.0604 0.1315 10196TIP3 H187162 8.875 9.505 12.554 -0.4781 -0.4719 0.9143 10196TIP3 H287163 8.794 9.629 12.583 -0.2304 -0.3074 0.9072 10197TIP3 OH287164 0.273 8.331 11.660 -0.5294 -0.2221 -0.2803 10197TIP3 H187165 0.275 8.273 11.736 -0.3509 0.3410 0.1496 10197TIP3 H287166 0.203 8.393 11.679 0.0527 0.4231 -0.1937 10198TIP3 OH287167 3.274 2.059 10.995 0.1231 0.1739 -0.6422 10198TIP3 H187168 3.286 2.109 11.076 -0.0619 -0.2196 -0.3712 10198TIP3 H287169 3.323 1.978 11.009 0.5005 0.3116 -1.1171 10199TIP3 OH287170 10.783 4.223 3.303 0.0455 0.5601 0.4648 10199TIP3 H187171 10.755 4.304 3.346 0.1741 0.8372 0.0210 10199TIP3 H287172 10.879 4.226 3.305 0.0529 0.6479 0.0155 10200TIP3 OH287173 11.838 8.458 2.926 -0.3384 0.5230 0.0508 10200TIP3 H187174 11.768 8.520 2.904 -1.2507 -0.8338 -1.0356 10200TIP3 H287175 11.851 8.407 2.846 -0.2599 -1.2926 1.1592 10201TIP3 OH287176 4.285 11.777 12.488 0.3210 -0.3363 0.2949 10201TIP3 H187177 4.194 11.753 12.473 0.0453 -0.0922 1.4255 10201TIP3 H287178 4.336 11.702 12.458 -0.4088 -1.5631 1.9486 10202TIP3 OH287179 8.269 6.141 3.661 0.0886 -0.3230 0.1398 10202TIP3 H187180 8.333 6.199 3.619 1.1483 0.4437 2.5687 10202TIP3 H287181 8.313 6.056 3.663 1.4507 0.3401 2.3757 10203TIP3 OH287182 1.156 8.289 7.990 -0.1549 -0.4269 0.0320 10203TIP3 H187183 1.227 8.354 7.988 -1.2913 0.9277 1.4185 10203TIP3 H287184 1.173 8.233 7.914 1.3001 1.0223 -0.7786 10204TIP3 OH287185 11.502 2.036 10.361 -0.0619 -0.0151 -0.0212 10204TIP3 H187186 11.458 2.099 10.418 -0.4554 -0.2133 -0.1050 10204TIP3 H287187 11.531 1.966 10.421 0.5598 0.3397 0.1027 10205TIP3 OH287188 4.055 1.505 2.779 0.6809 -0.0583 -0.3972 10205TIP3 H187189 3.968 1.481 2.746 0.2863 0.6114 0.1190 10205TIP3 H287190 4.086 1.573 2.718 0.6121 0.0775 -0.2824 10206TIP3 OH287191 5.693 1.906 10.858 0.3202 0.1560 0.0817 10206TIP3 H187192 5.691 1.910 10.763 0.5104 0.6451 0.0986 10206TIP3 H287193 5.785 1.892 10.880 0.0280 -2.0421 0.1211 10207TIP3 OH287194 4.966 5.290 1.337 0.0099 -0.1256 -0.1805 10207TIP3 H187195 4.875 5.264 1.327 0.1118 -0.0828 -1.4347 10207TIP3 H287196 5.000 5.236 1.409 -0.4280 -1.6966 -1.1190 10208TIP3 OH287197 6.959 8.405 2.330 0.2394 -0.4267 -0.0524 10208TIP3 H187198 6.912 8.324 2.309 1.4794 -1.1455 -0.1550 10208TIP3 H287199 7.022 8.379 2.398 2.1312 -0.0742 -1.5616 10209TIP3 OH287200 1.669 0.180 12.608 -0.0420 -0.1985 -0.0597 10209TIP3 H187201 1.639 0.260 12.564 1.6881 1.5739 1.7502 10209TIP3 H287202 1.743 0.151 12.555 -1.6401 -1.6152 -1.6280 10210TIP3 OH287203 6.473 7.504 0.379 -0.6871 0.0528 -0.1267 10210TIP3 H187204 6.465 7.459 0.463 0.1788 0.1132 0.0046 10210TIP3 H287205 6.392 7.552 0.369 -0.6832 0.2758 0.8148 10211TIP3 OH287206 11.734 1.714 11.139 0.0965 -0.1532 0.0849 10211TIP3 H187207 11.683 1.665 11.203 -0.1110 1.0560 0.8794 10211TIP3 H287208 11.802 1.758 11.191 -1.1345 2.2691 -0.2163 10212TIP3 OH287209 7.166 6.462 3.017 0.4998 0.0300 -0.3666 10212TIP3 H187210 7.167 6.431 2.926 -0.1617 0.4360 -0.5212 10212TIP3 H287211 7.103 6.405 3.061 1.0498 -0.3710 -0.0735 10213TIP3 OH287212 1.658 8.623 2.761 -0.6173 -0.7148 -0.3732 10213TIP3 H187213 1.674 8.531 2.739 1.0119 -0.5331 -0.0759 10213TIP3 H287214 1.746 8.661 2.769 -1.2055 0.3358 1.7747 10214TIP3 OH287215 2.927 1.395 3.863 -0.2209 0.0871 -0.0198 10214TIP3 H187216 2.931 1.311 3.909 0.3907 -0.5620 -1.1908 10214TIP3 H287217 2.963 1.459 3.924 0.3669 -0.7082 0.4810 10215TIP3 OH287218 10.127 10.901 9.723 0.0084 0.1367 0.7710 10215TIP3 H187219 10.209 10.933 9.762 -0.3631 -1.3010 2.9459 10215TIP3 H287220 10.133 10.805 9.731 -1.5017 -0.0302 0.1813 10216TIP3 OH287221 2.061 10.159 11.661 0.0081 0.0321 -0.4082 10216TIP3 H187222 2.064 10.095 11.591 1.0718 -0.2133 -0.1690 10216TIP3 H287223 1.977 10.144 11.705 0.6751 -1.9346 0.3051 10217TIP3 OH287224 3.241 0.140 12.647 0.0151 0.0633 -0.5503 10217TIP3 H187225 3.252 0.215 12.707 -1.8335 0.4951 -0.6801 10217TIP3 H287226 3.192 0.076 12.698 0.7219 -0.6720 -0.7733 10218TIP3 OH287227 10.252 3.223 9.059 -0.2615 0.4344 -0.2712 10218TIP3 H187228 10.344 3.246 9.049 -0.0046 1.2500 2.7729 10218TIP3 H287229 10.207 3.273 8.990 1.4907 0.5002 -1.4137 10219TIP3 OH287230 4.642 1.199 9.962 0.0089 0.1606 0.0872 10219TIP3 H187231 4.552 1.172 9.981 0.1820 -0.7343 -0.3118 10219TIP3 H287232 4.639 1.234 9.873 -0.1675 1.2672 0.5151 10220TIP3 OH287233 6.965 8.491 0.387 -0.5705 0.7549 -0.4475 10220TIP3 H187234 7.008 8.544 0.453 -0.1503 -0.3475 0.1927 10220TIP3 H287235 6.915 8.427 0.437 -0.8296 0.3655 -1.1961 10221TIP3 OH287236 1.119 4.495 10.551 -0.6680 -1.2331 0.7189 10221TIP3 H187237 1.090 4.575 10.507 0.9219 -1.0486 -0.0612 10221TIP3 H287238 1.101 4.511 10.644 0.3241 0.3859 0.6884 10222TIP3 OH287239 11.631 9.645 4.707 -0.0681 0.6653 -0.4934 10222TIP3 H187240 11.686 9.716 4.739 0.0814 -0.4477 1.9961 10222TIP3 H287241 11.643 9.575 4.772 -2.5233 -0.5039 -1.1821 10223TIP3 OH287242 4.837 7.235 0.663 -0.7017 0.0425 0.5453 10223TIP3 H187243 4.744 7.230 0.689 -1.4328 0.8863 -1.6858 10223TIP3 H287244 4.869 7.314 0.706 -1.7606 1.1714 -0.6313 10224TIP3 OH287245 9.231 11.684 9.259 -0.1831 0.0054 -0.1788 10224TIP3 H187246 9.218 11.769 9.217 0.7625 -0.4988 -1.5727 10224TIP3 H287247 9.305 11.645 9.213 -1.1957 -1.9897 -0.2748 10225TIP3 OH287248 5.780 11.065 3.743 -0.1074 0.6087 0.1659 10225TIP3 H187249 5.731 11.025 3.671 -2.0270 1.4036 0.9846 10225TIP3 H287250 5.736 11.034 3.822 0.3013 1.8594 0.9115 10226TIP3 OH287251 10.695 4.035 11.165 -0.3376 -0.1434 -0.1098 10226TIP3 H187252 10.748 4.063 11.240 0.9769 -0.7929 -0.7524 10226TIP3 H287253 10.631 4.104 11.153 -0.2227 0.2265 1.2774 10227TIP3 OH287254 10.831 0.208 10.624 0.3181 0.0234 0.3949 10227TIP3 H187255 10.816 0.290 10.577 0.3525 -0.3002 -0.1947 10227TIP3 H287256 10.775 0.214 10.701 0.2030 0.5347 0.2745 10228TIP3 OH287257 6.798 1.583 9.391 0.0169 0.0607 -0.8002 10228TIP3 H187258 6.870 1.627 9.436 0.2391 -0.6934 -0.3927 10228TIP3 H287259 6.813 1.490 9.408 -1.6668 -0.0705 0.2086 10229TIP3 OH287260 3.694 1.074 9.028 -0.5028 0.3040 0.6420 10229TIP3 H187261 3.630 1.040 9.090 -1.0316 1.3933 0.7186 10229TIP3 H287262 3.643 1.101 8.953 0.1595 -1.2257 -0.4125 10230TIP3 OH287263 1.889 2.275 12.260 -0.5352 -0.5307 0.1265 10230TIP3 H187264 1.828 2.327 12.207 0.4052 0.1728 -0.2975 10230TIP3 H287265 1.913 2.332 12.333 0.7163 -0.2298 -0.4889 10231TIP3 OH287266 11.491 3.515 2.402 -0.5052 -0.1387 0.3521 10231TIP3 H187267 11.526 3.498 2.489 -0.3619 -0.0233 0.3173 10231TIP3 H287268 11.553 3.471 2.343 0.4054 1.2911 0.1984 10232TIP3 OH287269 5.635 0.780 11.490 0.2097 0.1894 -0.6903 10232TIP3 H187270 5.638 0.685 11.502 0.2449 0.0090 -1.9865 10232TIP3 H287271 5.550 0.796 11.448 -1.4797 1.1684 2.7679 10233TIP3 OH287272 4.656 3.091 12.077 -0.6199 0.4467 0.1766 10233TIP3 H187273 4.733 3.035 12.074 -1.3542 -0.5837 0.1041 10233TIP3 H287274 4.688 3.174 12.112 0.7218 0.3867 -0.8277 10234TIP3 OH287275 4.012 4.937 3.194 0.2158 0.7495 -0.0024 10234TIP3 H187276 4.057 4.948 3.110 1.7933 1.7465 0.9265 10234TIP3 H287277 4.012 4.842 3.208 -1.6038 0.4102 -1.8854 10235TIP3 OH287278 4.305 1.834 2.233 0.3035 -0.1891 -0.1481 10235TIP3 H187279 4.378 1.860 2.176 0.4668 0.4318 0.3286 10235TIP3 H287280 4.268 1.756 2.191 -0.7441 1.2794 -2.1144 10236TIP3 OH287281 10.370 1.794 2.923 -0.0106 0.4030 0.2777 10236TIP3 H187282 10.372 1.706 2.884 -0.5391 0.3848 0.2878 10236TIP3 H287283 10.318 1.846 2.862 -1.0131 0.3288 1.0497 10237TIP3 OH287284 9.658 7.028 9.270 -0.4485 0.5905 0.1983 10237TIP3 H187285 9.688 6.990 9.187 0.0421 -0.3507 0.7819 10237TIP3 H287286 9.584 7.084 9.246 -0.7216 -0.1656 -0.7965 10238TIP3 OH287287 10.967 10.290 8.282 -0.1470 -0.2482 0.0892 10238TIP3 H187288 11.017 10.213 8.305 1.4078 0.8427 0.5307 10238TIP3 H287289 11.033 10.358 8.267 -1.4730 1.2828 0.8223 10239TIP3 OH287290 9.836 2.766 4.626 0.1662 0.2872 -0.1509 10239TIP3 H187291 9.787 2.841 4.592 0.7693 1.0125 0.5492 10239TIP3 H287292 9.773 2.720 4.682 0.0098 0.7178 0.0351 10240TIP3 OH287293 5.358 5.968 2.196 -0.1454 0.1338 0.4003 10240TIP3 H187294 5.331 5.954 2.287 0.5008 -1.9782 0.3214 10240TIP3 H287295 5.306 5.906 2.146 -1.9636 2.6433 -1.0049 10241TIP3 OH287296 10.778 1.382 2.101 0.0617 -0.2799 0.1876 10241TIP3 H187297 10.795 1.433 2.021 -1.6820 3.1683 1.7947 10241TIP3 H287298 10.861 1.383 2.148 0.6648 -0.9221 -0.8337 10242TIP3 OH287299 6.170 9.291 1.165 0.1441 0.2456 0.5292 10242TIP3 H187300 6.164 9.195 1.168 -0.8369 0.2709 -0.2683 10242TIP3 H287301 6.127 9.319 1.246 -1.7785 0.0619 -0.3652 10243TIP3 OH287302 9.496 7.597 12.304 -0.8658 -0.0367 0.0658 10243TIP3 H187303 9.470 7.507 12.322 -4.5773 0.7274 -0.7042 10243TIP3 H287304 9.460 7.616 12.218 2.4224 1.3935 -1.1754 10244TIP3 OH287305 2.219 9.603 11.030 -0.0339 -0.6276 -0.1852 10244TIP3 H187306 2.297 9.569 11.074 -0.0390 -0.1634 0.1894 10244TIP3 H287307 2.255 9.653 10.956 -0.0249 -1.3822 -0.6968 10245TIP3 OH287308 11.731 2.210 12.401 -0.2063 0.7655 0.3338 10245TIP3 H187309 11.785 2.275 12.356 0.1309 0.6996 0.6322 10245TIP3 H287310 11.787 2.132 12.405 0.0961 1.0202 1.5918 10246TIP3 OH287311 9.705 11.625 8.921 -0.1742 0.3070 -0.1715 10246TIP3 H187312 9.710 11.720 8.910 0.4830 0.4478 1.1063 10246TIP3 H287313 9.728 11.590 8.835 1.0685 1.3118 -0.2863 10247TIP3 OH287314 11.083 10.610 3.686 -0.3084 -0.3397 -0.4517 10247TIP3 H187315 11.003 10.585 3.733 0.6421 -1.5021 0.6260 10247TIP3 H287316 11.151 10.551 3.721 1.3929 1.7024 -0.0798 10248TIP3 OH287317 8.993 10.111 1.800 -0.6712 0.1539 0.3619 10248TIP3 H187318 9.077 10.078 1.770 -0.8542 -1.8393 1.8310 10248TIP3 H287319 8.935 10.036 1.797 -2.4464 1.4894 -0.6168 10249TIP3 OH287320 2.776 10.605 4.383 -0.2518 -0.1100 0.2093 10249TIP3 H187321 2.741 10.688 4.413 0.0176 0.6692 -1.5106 10249TIP3 H287322 2.867 10.604 4.411 -0.6721 -0.5746 1.6326 10250TIP3 OH287323 6.663 6.986 8.907 -0.1434 0.2959 -0.3704 10250TIP3 H187324 6.685 6.933 8.983 0.9028 0.9464 -0.1937 10250TIP3 H287325 6.747 7.024 8.879 -0.9302 2.4870 0.0071 10251TIP3 OH287326 6.120 0.054 10.242 -0.5794 -0.8489 -0.0130 10251TIP3 H187327 6.054 0.123 10.248 -0.3627 -0.7175 0.9861 10251TIP3 H287328 6.136 0.045 10.148 0.5123 1.5372 -0.1116 10252TIP3 OH287329 7.743 9.024 11.968 -0.1181 0.7406 -0.4647 10252TIP3 H187330 7.722 8.988 12.054 2.0879 0.4013 -0.0096 10252TIP3 H287331 7.658 9.047 11.931 -1.5577 -3.0606 0.0232 10253TIP3 OH287332 4.953 2.910 0.356 -0.2762 0.0068 -0.5779 10253TIP3 H187333 4.976 2.918 0.448 1.5297 1.5009 -1.1091 10253TIP3 H287334 4.991 2.826 0.328 -0.4626 -0.2441 -0.0797 10254TIP3 OH287335 9.887 5.859 3.101 -0.3078 0.1443 -0.4035 10254TIP3 H187336 9.922 5.880 3.014 -0.1217 -1.5724 -0.7816 10254TIP3 H287337 9.930 5.777 3.125 -0.7307 0.3399 1.1130 10255TIP3 OH287338 4.220 9.107 8.764 -0.2806 0.2768 -0.2239 10255TIP3 H187339 4.251 9.068 8.683 -0.6429 1.0966 -0.7792 10255TIP3 H287340 4.175 9.187 8.736 0.2796 0.9977 0.8464 10256TIP3 OH287341 6.065 3.294 8.233 -0.0796 0.0313 0.1966 10256TIP3 H187342 6.108 3.242 8.165 -2.9763 -1.2350 -0.8245 10256TIP3 H287343 6.081 3.246 8.314 1.6178 0.4005 0.1028 10257TIP3 OH287344 2.210 9.346 3.335 -0.2831 -0.0947 -0.0593 10257TIP3 H187345 2.219 9.439 3.356 -1.4944 -0.0275 0.2121 10257TIP3 H287346 2.122 9.323 3.364 -0.1942 -1.2016 -0.6191 10258TIP3 OH287347 10.479 8.969 10.272 -0.2628 -0.0561 0.3557 10258TIP3 H187348 10.481 9.021 10.353 1.2306 -0.1493 0.3999 10258TIP3 H287349 10.392 8.987 10.235 -1.9963 -1.8922 3.1598 10259TIP3 OH287350 11.288 2.711 0.694 -0.5013 0.2368 -0.2657 10259TIP3 H187351 11.339 2.783 0.658 -0.6105 0.0824 -0.7312 10259TIP3 H287352 11.324 2.632 0.653 -0.2720 0.0060 0.3652 10260TIP3 OH287353 4.572 0.811 11.851 -0.4597 0.1504 -0.0266 10260TIP3 H187354 4.532 0.879 11.906 -0.9990 0.7575 -1.1326 10260TIP3 H287355 4.535 0.826 11.764 -1.1653 -2.0200 -0.1554 10261TIP3 OH287356 10.014 8.820 9.155 -0.4490 -0.3095 -0.1615 10261TIP3 H187357 10.018 8.872 9.235 -0.6281 -0.3293 -0.1387 10261TIP3 H287358 10.047 8.734 9.181 1.1926 0.1830 -0.5355 10262TIP3 OH287359 7.593 4.474 11.226 0.1182 -0.2961 -0.0855 10262TIP3 H187360 7.581 4.473 11.321 0.8513 -1.1443 0.0134 10262TIP3 H287361 7.588 4.567 11.202 2.6764 0.2504 1.1694 10263TIP3 OH287362 10.093 0.497 10.322 0.2862 -0.3366 0.2497 10263TIP3 H187363 10.144 0.550 10.260 -2.0339 -0.5689 -1.9991 10263TIP3 H287364 10.134 0.410 10.319 1.0335 0.0165 0.1015 10264TIP3 OH287365 11.470 10.444 2.349 -0.2194 -0.3490 -0.1108 10264TIP3 H187366 11.502 10.491 2.272 0.6295 -0.3947 0.1946 10264TIP3 H287367 11.464 10.353 2.321 1.6614 -0.6452 0.3003 10265TIP3 OH287368 5.118 2.223 4.923 0.0391 -0.3845 -0.1621 10265TIP3 H187369 5.160 2.264 4.847 -0.0837 -1.0198 -0.5831 10265TIP3 H287370 5.039 2.182 4.887 -0.3015 -0.2322 0.4063 10266TIP3 OH287371 5.845 5.032 11.328 -0.2679 0.6087 -0.1417 10266TIP3 H187372 5.777 4.968 11.349 0.1793 0.0407 -0.3897 10266TIP3 H287373 5.927 4.985 11.339 0.2982 2.0410 2.9254 10267TIP3 OH287374 5.984 1.121 9.840 0.0544 -0.2604 0.0766 10267TIP3 H187375 5.940 1.178 9.904 -0.5945 -0.7020 0.0300 10267TIP3 H287376 5.913 1.089 9.784 0.6262 0.1972 -0.9338 10268TIP3 OH287377 2.908 0.727 2.089 0.4592 -0.2768 -0.1348 10268TIP3 H187378 2.981 0.785 2.070 0.6748 0.3694 2.3183 10268TIP3 H287379 2.946 0.658 2.144 -0.0484 -2.0845 -1.9687 10269TIP3 OH287380 6.769 3.741 9.343 0.0291 0.2304 0.0184 10269TIP3 H187381 6.775 3.674 9.411 0.1732 -1.0060 -1.1613 10269TIP3 H287382 6.696 3.796 9.369 1.1491 0.8485 2.0582 10270TIP3 OH287383 8.537 1.637 8.501 -0.4946 0.1065 0.3187 10270TIP3 H187384 8.500 1.660 8.416 -1.5758 -2.4312 0.0255 10270TIP3 H287385 8.616 1.588 8.482 0.5252 1.4609 0.8767 10271TIP3 OH287386 0.983 11.015 11.626 0.2317 -0.2592 0.1203 10271TIP3 H187387 0.985 11.055 11.713 -2.2144 -0.3921 0.3155 10271TIP3 H287388 1.062 10.961 11.622 -0.1715 -1.1517 2.7234 10272TIP3 OH287389 8.324 3.687 4.586 0.2816 0.1581 0.3032 10272TIP3 H187390 8.407 3.704 4.541 -0.0338 -0.7724 -0.6925 10272TIP3 H287391 8.338 3.718 4.675 2.1205 -1.1009 0.5042 10273TIP3 OH287392 9.845 10.333 7.973 0.9048 0.0144 0.2239 10273TIP3 H187393 9.817 10.424 7.981 -0.3478 -0.3966 0.8126 10273TIP3 H287394 9.934 10.332 8.006 0.3081 0.7135 1.9781 10274TIP3 OH287395 3.660 8.189 2.199 -0.5349 -0.4812 0.5564 10274TIP3 H187396 3.693 8.109 2.158 -1.2116 -1.3591 1.6544 10274TIP3 H287397 3.635 8.162 2.287 1.3138 1.4289 1.7457 10275TIP3 OH287398 0.639 7.164 9.323 -0.0767 0.8092 -0.1392 10275TIP3 H187399 0.558 7.134 9.282 -0.1046 -0.0841 0.5284 10275TIP3 H287400 0.692 7.197 9.251 -0.5707 0.3211 -0.7400 10276TIP3 OH287401 6.614 0.889 11.926 0.2128 -0.5197 -0.3270 10276TIP3 H187402 6.622 0.841 12.008 -0.7851 1.4781 1.0283 10276TIP3 H287403 6.519 0.897 11.912 0.3054 -2.4306 -2.7364 10277TIP3 OH287404 2.726 5.839 12.853 0.4325 -0.1354 0.7729 10277TIP3 H187405 2.645 5.850 12.904 -0.2652 -1.4166 -0.0304 10277TIP3 H287406 2.700 5.790 12.775 2.0895 -1.1212 0.7851 10278TIP3 OH287407 4.844 5.574 1.298 0.0533 0.0105 -0.3734 10278TIP3 H187408 4.915 5.619 1.253 -0.3882 -0.9516 -2.1277 10278TIP3 H287409 4.881 5.489 1.322 -0.3438 -0.3099 -0.8732 10279TIP3 OH287410 9.130 11.321 4.264 0.3987 -0.5301 -0.1945 10279TIP3 H187411 9.141 11.350 4.174 -3.7090 -0.6946 -0.9558 10279TIP3 H287412 9.175 11.387 4.317 0.4861 1.1631 -2.2626 10280TIP3 OH287413 0.711 7.681 2.935 0.0677 0.1248 0.5608 10280TIP3 H187414 0.684 7.672 3.027 0.6245 -0.3156 0.6900 10280TIP3 H287415 0.683 7.769 2.910 0.9588 0.7066 1.5240 10281TIP3 OH287416 7.087 10.703 4.033 -0.0448 0.5576 -1.2358 10281TIP3 H187417 7.007 10.664 4.069 -1.1367 2.1281 -1.8723 10281TIP3 H287418 7.057 10.777 3.981 1.9676 2.8867 0.6831 10282TIP3 OH287419 0.186 11.158 0.546 0.7505 0.6752 0.5752 10282TIP3 H187420 0.153 11.236 0.591 -1.3611 0.7426 -0.9718 10282TIP3 H287421 0.186 11.182 0.453 -1.6357 -1.6718 -0.1267 10283TIP3 OH287422 5.798 4.847 2.433 0.1946 -0.1502 -0.0168 10283TIP3 H187423 5.811 4.780 2.500 -0.7190 -0.7520 -0.4138 10283TIP3 H287424 5.714 4.825 2.393 0.1048 0.9588 -0.4853 10284TIP3 OH287425 7.749 11.844 12.240 -0.0791 -0.8303 0.0963 10284TIP3 H187426 7.739 11.827 12.333 -0.7210 -1.1153 -0.0149 10284TIP3 H287427 7.697 11.923 12.224 1.5573 0.3519 0.3095 10285TIP3 OH287428 1.884 0.405 3.080 -0.7643 -0.8603 0.4903 10285TIP3 H187429 1.979 0.409 3.068 -1.0610 -1.2082 -2.7864 10285TIP3 H287430 1.862 0.487 3.124 1.1252 -1.3132 2.4333 10286TIP3 OH287431 0.850 9.093 12.001 0.1675 -0.0729 0.3219 10286TIP3 H187432 0.938 9.064 11.976 0.9501 0.5337 2.1829 10286TIP3 H287433 0.798 9.013 12.000 1.2718 -0.8541 1.2285 10287TIP3 OH287434 5.836 1.541 3.954 -0.5544 0.6420 0.2494 10287TIP3 H187435 5.865 1.630 3.940 0.0552 0.3777 -0.1578 10287TIP3 H287436 5.889 1.487 3.896 -0.0633 -0.1246 1.3607 10288TIP3 OH287437 7.096 3.851 2.698 -0.3960 -0.1503 -0.2634 10288TIP3 H187438 7.042 3.906 2.755 -1.1266 -1.4568 0.3361 10288TIP3 H287439 7.045 3.845 2.617 -1.8185 -2.3465 0.7014 10289TIP3 OH287440 4.610 4.057 12.393 -0.4591 -0.0390 0.4436 10289TIP3 H187441 4.553 4.130 12.418 0.9721 2.1557 -2.1824 10289TIP3 H287442 4.687 4.066 12.449 -0.4214 0.2921 0.3404 10290TIP3 OH287443 8.776 8.496 9.424 0.3283 -0.1003 -0.6884 10290TIP3 H187444 8.742 8.449 9.348 0.1742 -1.0955 -0.0294 10290TIP3 H287445 8.730 8.580 9.423 0.6239 0.0671 -1.9038 10291TIP3 OH287446 7.259 3.203 9.011 0.7634 -0.2032 -0.0970 10291TIP3 H187447 7.235 3.286 9.051 0.5301 -0.6605 0.7226 10291TIP3 H287448 7.177 3.154 9.006 0.7340 -0.0558 -1.3911 10292TIP3 OH287449 8.664 9.264 11.349 0.0214 0.0559 0.4410 10292TIP3 H187450 8.735 9.241 11.289 -0.0352 0.1795 0.3274 10292TIP3 H287451 8.658 9.188 11.409 0.6093 0.2763 0.7927 10293TIP3 OH287452 5.899 3.484 2.422 0.4364 -0.0988 0.0761 10293TIP3 H187453 5.947 3.520 2.347 0.2409 -1.5014 -0.7640 10293TIP3 H287454 5.869 3.561 2.470 -0.3661 0.8890 -1.8816 10294TIP3 OH287455 7.747 9.865 3.705 -0.1091 -0.3468 -0.1513 10294TIP3 H187456 7.745 9.960 3.694 -0.6749 -0.3669 -0.2423 10294TIP3 H287457 7.760 9.851 3.799 0.0027 -0.1800 -0.1431 10295TIP3 OH287458 5.666 10.952 1.277 -0.2313 0.0125 0.0903 10295TIP3 H187459 5.754 10.932 1.246 0.3996 -0.8268 2.2138 10295TIP3 H287460 5.614 10.961 1.197 1.6761 0.1530 -1.2080 10296TIP3 OH287461 10.054 10.891 12.912 0.2330 0.2711 0.5501 10296TIP3 H187462 10.109 10.950 12.860 -0.5327 1.3731 0.9418 10296TIP3 H287463 9.973 10.884 12.862 0.1108 -0.0016 0.7878 10297TIP3 OH287464 9.154 8.112 10.521 -0.0381 -0.2246 0.5261 10297TIP3 H187465 9.204 8.108 10.440 -0.4961 0.0936 0.2201 10297TIP3 H287466 9.065 8.086 10.495 -0.3800 0.6886 0.7557 10298TIP3 OH287467 1.224 1.544 9.704 -0.3785 -0.5381 0.0959 10298TIP3 H187468 1.224 1.489 9.782 -2.9651 -0.6640 0.1106 10298TIP3 H287469 1.208 1.632 9.737 0.1378 -0.3344 -0.1884 10299TIP3 OH287470 1.149 9.982 9.664 -0.1883 0.5873 -0.1018 10299TIP3 H187471 1.159 9.887 9.673 -0.1580 0.1635 -3.3904 10299TIP3 H287472 1.062 10.000 9.701 -1.0331 -1.0923 -1.1212 10300TIP3 OH287473 0.786 6.612 8.654 0.5293 0.4560 0.1559 10300TIP3 H187474 0.756 6.525 8.679 0.5155 0.4094 -0.0191 10300TIP3 H287475 0.817 6.602 8.564 0.5105 0.6359 0.1285 10301TIP3 OH287476 2.257 4.980 3.871 -0.1915 -0.4628 0.2129 10301TIP3 H187477 2.276 5.005 3.781 0.3878 -1.1517 0.1377 10301TIP3 H287478 2.189 4.913 3.864 -0.8145 0.1352 0.3486 10302TIP3 OH287479 1.645 8.537 4.165 -0.2469 -0.0969 0.2419 10302TIP3 H187480 1.725 8.529 4.218 -1.1222 0.4789 1.7166 10302TIP3 H287481 1.598 8.611 4.204 -0.7944 0.5581 -1.5672 10303TIP3 OH287482 4.953 7.437 8.856 0.2687 -0.8175 -0.1115 10303TIP3 H187483 5.041 7.473 8.844 0.6100 -0.9918 1.5513 10303TIP3 H287484 4.952 7.357 8.802 1.1954 -0.9097 -0.0110 10304TIP3 OH287485 2.607 7.718 2.564 -0.1042 -0.2317 0.0859 10304TIP3 H187486 2.523 7.754 2.535 -0.3274 0.1166 1.1292 10304TIP3 H287487 2.584 7.652 2.629 0.4425 0.5914 1.1605 10305TIP3 OH287488 10.639 7.658 2.355 0.6207 0.0589 -0.0450 10305TIP3 H187489 10.713 7.715 2.338 0.3759 0.4292 0.1273 10305TIP3 H287490 10.678 7.571 2.367 0.8670 -0.1025 -1.7983 10306TIP3 OH287491 1.444 10.615 1.841 -0.4230 -0.5877 -0.1872 10306TIP3 H187492 1.452 10.552 1.914 0.9876 0.3896 0.5491 10306TIP3 H287493 1.402 10.692 1.880 -1.0266 -0.5999 -0.7898 10307TIP3 OH287494 4.119 10.658 12.602 0.4325 -0.2871 0.2529 10307TIP3 H187495 4.059 10.602 12.651 1.8482 -0.6998 1.5706 10307TIP3 H287496 4.159 10.601 12.537 0.4764 -0.3344 0.3230 10308TIP3 OH287497 4.722 6.754 10.999 -0.1090 -0.0987 -0.3631 10308TIP3 H187498 4.631 6.784 11.007 0.2362 0.6525 1.5028 10308TIP3 H287499 4.762 6.816 10.938 -0.9012 -0.6272 -1.4522 10309TIP3 OH287500 11.714 9.361 2.655 -0.1083 0.0503 0.0564 10309TIP3 H187501 11.725 9.380 2.749 -1.0138 -2.1613 0.6722 10309TIP3 H287502 11.625 9.393 2.636 -1.0176 -1.9303 0.7013 10310TIP3 OH287503 7.659 4.542 12.259 0.1410 -0.2507 -0.1211 10310TIP3 H187504 7.655 4.449 12.283 0.9742 -0.5939 -1.2038 10310TIP3 H287505 7.587 4.553 12.197 0.5520 -0.3963 -0.6365 10311TIP3 OH287506 2.278 4.182 12.573 0.0739 -0.4993 0.1776 10311TIP3 H187507 2.330 4.219 12.644 -0.2705 3.5930 -1.4060 10311TIP3 H287508 2.229 4.111 12.613 0.2261 1.2729 3.9155 10312TIP3 OH287509 9.994 7.829 0.555 -0.0498 0.2071 -0.0016 10312TIP3 H187510 10.090 7.824 0.556 -0.0240 0.5789 1.5366 10312TIP3 H287511 9.973 7.868 0.470 1.1686 0.3032 -0.2801 10313TIP3 OH287512 8.074 4.763 3.867 -0.6700 0.4126 -0.2606 10313TIP3 H187513 8.151 4.805 3.905 0.9611 -1.1795 -1.6298 10313TIP3 H287514 8.013 4.835 3.850 1.6698 2.1647 -1.7698 10314TIP3 OH287515 3.638 0.477 2.031 -0.3437 -0.3664 0.3351 10314TIP3 H187516 3.653 0.477 2.125 -0.4170 -1.7184 0.3675 10314TIP3 H287517 3.678 0.396 2.000 -1.8901 -0.8586 -0.5200 10315TIP3 OH287518 8.086 7.474 9.746 -0.1476 -0.2477 -0.7074 10315TIP3 H187519 8.099 7.396 9.693 -0.4098 -1.2120 0.6007 10315TIP3 H287520 8.158 7.472 9.810 -2.2999 -1.5862 1.8342 10316TIP3 OH287521 5.191 0.627 1.056 -0.0531 -0.0559 -0.8330 10316TIP3 H187522 5.204 0.570 1.132 -2.8448 -0.7673 -0.7699 10316TIP3 H287523 5.195 0.716 1.091 -0.0285 -0.3367 -0.1053 10317TIP3 OH287524 3.260 7.839 1.794 0.1355 0.6723 0.3634 10317TIP3 H187525 3.169 7.853 1.768 0.3115 -0.1104 -0.7183 10317TIP3 H287526 3.286 7.760 1.748 1.8757 1.8022 -0.6937 10318TIP3 OH287527 0.463 8.884 9.868 -0.3263 -0.1893 0.3304 10318TIP3 H187528 0.553 8.852 9.867 -0.1189 0.3460 1.2651 10318TIP3 H287529 0.423 8.840 9.942 -1.3231 -1.6610 -1.0056 10319TIP3 OH287530 3.712 6.010 1.069 0.5929 -0.6730 0.7362 10319TIP3 H187531 3.657 6.044 1.141 0.8997 1.0866 0.1898 10319TIP3 H287532 3.708 5.915 1.079 -1.1477 -0.5457 1.7626 10320TIP3 OH287533 7.462 1.757 12.491 -0.2748 -0.8453 0.3119 10320TIP3 H187534 7.504 1.702 12.425 1.4580 -0.1768 0.7939 10320TIP3 H287535 7.496 1.845 12.475 -0.8257 -0.4352 1.2854 10321TIP3 OH287536 0.277 1.893 0.713 -0.5647 0.6657 -0.1985 10321TIP3 H187537 0.201 1.951 0.708 -1.5417 -0.3298 2.0405 10321TIP3 H287538 0.241 1.805 0.705 0.4814 0.2139 -0.0923 10322TIP3 OH287539 6.004 9.906 1.800 0.0551 -0.0539 -0.1900 10322TIP3 H187540 5.919 9.886 1.839 0.5288 0.9621 1.4789 10322TIP3 H287541 6.006 10.002 1.797 0.3602 -0.0954 -2.0711 10323TIP3 OH287542 4.677 3.170 9.496 0.0736 0.1505 0.4089 10323TIP3 H187543 4.728 3.151 9.574 0.2026 1.0697 0.5542 10323TIP3 H287544 4.591 3.197 9.529 0.4872 1.6714 0.2951 10324TIP3 OH287545 7.630 9.877 12.580 -0.4728 -0.4294 -0.4148 10324TIP3 H187546 7.702 9.876 12.643 -1.5543 1.0376 0.9274 10324TIP3 H287547 7.660 9.934 12.510 0.1121 -0.7506 -0.4293 10325TIP3 OH287548 3.787 11.369 12.901 -0.3244 0.0851 0.2101 10325TIP3 H187549 3.874 11.334 12.881 0.4354 2.1900 -0.4867 10325TIP3 H287550 3.731 11.336 12.830 0.2007 -0.2312 -0.0683 10326TIP3 OH287551 10.086 3.490 12.048 -0.4678 0.0638 -0.4081 10326TIP3 H187552 10.046 3.484 11.961 -1.0756 0.3190 -0.1513 10326TIP3 H287553 10.136 3.409 12.057 -1.4426 -0.5609 -0.4876 10327TIP3 OH287554 9.334 9.366 3.788 0.5573 0.4004 -0.0790 10327TIP3 H187555 9.381 9.447 3.807 0.2302 0.2733 1.3575 10327TIP3 H287556 9.257 9.368 3.845 0.9235 -1.2539 0.5392 10328TIP3 OH287557 1.355 8.503 9.890 -0.3489 -0.7589 -0.0833 10328TIP3 H187558 1.277 8.461 9.854 0.5386 -1.9322 -0.7115 10328TIP3 H287559 1.425 8.440 9.875 0.4739 -0.3664 1.7790 10329TIP3 OH287560 2.279 8.445 3.084 -0.8778 -0.2896 0.3148 10329TIP3 H187561 2.258 8.487 3.167 -1.0599 0.3794 -0.0589 10329TIP3 H287562 2.220 8.370 3.079 -2.3290 0.8336 -0.1373 10330TIP3 OH287563 8.854 0.132 9.243 -0.1221 -0.2751 0.3748 10330TIP3 H187564 8.770 0.153 9.283 -0.0169 -0.3165 0.6152 10330TIP3 H287565 8.850 0.172 9.156 -1.0228 -1.6140 -0.2288 10331TIP3 OH287566 3.915 10.541 8.265 -0.2376 -0.4331 -0.2886 10331TIP3 H187567 3.822 10.562 8.260 -0.3415 -0.3622 1.3769 10331TIP3 H287568 3.923 10.483 8.341 1.2226 0.5541 0.3608 10332TIP3 OH287569 4.085 6.716 0.117 -0.2532 -0.0782 0.3699 10332TIP3 H187570 4.056 6.664 0.192 0.1045 0.1287 0.6532 10332TIP3 H287571 4.143 6.657 0.068 -0.4308 -0.1898 0.2935 10333TIP3 OH287572 5.862 8.992 2.554 -0.2296 0.2979 0.0525 10333TIP3 H187573 5.878 8.912 2.503 -1.1486 -0.2073 0.5252 10333TIP3 H287574 5.866 9.062 2.490 -0.4856 -0.2396 -0.5667 10334TIP3 OH287575 7.420 11.152 2.536 -0.3019 -0.0212 -0.2695 10334TIP3 H187576 7.436 11.192 2.622 1.8135 -1.5887 0.1475 10334TIP3 H287577 7.330 11.119 2.541 -0.6651 1.0500 0.8323 10335TIP3 OH287578 6.120 8.595 9.648 0.1969 0.0455 -0.0908 10335TIP3 H187579 6.203 8.585 9.695 0.3742 0.2152 -0.3666 10335TIP3 H287580 6.066 8.523 9.681 0.3401 0.1205 0.3274 10336TIP3 OH287581 7.432 2.190 12.611 0.8289 -0.2004 0.2603 10336TIP3 H187582 7.449 2.116 12.553 0.4451 0.3912 -0.6281 10336TIP3 H287583 7.480 2.263 12.571 0.0535 0.3636 0.3478 10337TIP3 OH287584 11.441 0.572 11.465 0.3499 0.4296 -0.1040 10337TIP3 H187585 11.374 0.565 11.532 0.4920 0.4501 0.0413 10337TIP3 H287586 11.444 0.665 11.443 -0.0756 0.3451 -0.5302 10338TIP3 OH287587 6.700 9.459 0.498 0.0311 -0.2929 -0.6163 10338TIP3 H187588 6.703 9.386 0.560 -2.6809 0.8837 1.1116 10338TIP3 H287589 6.632 9.434 0.436 0.2984 0.0408 -1.0492 10339TIP3 OH287590 11.549 6.949 10.444 0.3982 0.7729 -0.7097 10339TIP3 H187591 11.545 6.900 10.526 -1.4434 -0.1073 -1.2540 10339TIP3 H287592 11.634 6.927 10.406 -0.1246 -1.6226 -0.6562 10340TIP3 OH287593 2.228 8.624 8.518 0.3172 -0.3437 0.1394 10340TIP3 H187594 2.226 8.651 8.426 -1.6421 -0.8036 -0.0091 10340TIP3 H287595 2.144 8.655 8.554 0.5127 -1.2417 1.4482 10341TIP3 OH287596 5.512 3.511 3.431 0.5537 -0.0584 0.1138 10341TIP3 H187597 5.471 3.435 3.472 -0.5495 0.9340 0.8929 10341TIP3 H287598 5.583 3.535 3.491 1.2338 -0.7473 -0.3865 10342TIP3 OH287599 1.860 11.510 2.129 -0.0973 0.4920 0.3656 10342TIP3 H187600 1.766 11.500 2.140 -0.0857 -0.7866 -0.4463 10342TIP3 H287601 1.880 11.463 2.048 1.4856 -0.8695 1.4619 10343TIP3 OH287602 9.054 6.313 10.169 -0.8379 -0.6834 -0.2301 10343TIP3 H187603 9.019 6.227 10.144 1.5514 -2.3130 1.5904 10343TIP3 H287604 9.143 6.314 10.133 -0.2144 0.2641 1.2551 10344TIP3 OH287605 6.335 1.485 3.504 -1.2181 -0.4999 -0.4602 10344TIP3 H187606 6.413 1.431 3.518 -1.3831 -1.4336 -2.7224 10344TIP3 H287607 6.364 1.575 3.521 -0.0338 -0.9667 0.0921 10345TIP3 OH287608 1.360 11.142 12.334 -0.2670 0.2318 0.6631 10345TIP3 H187609 1.324 11.058 12.360 -1.0124 -0.0607 -1.1939 10345TIP3 H287610 1.285 11.201 12.329 0.1078 0.7483 0.9276 10346TIP3 OH287611 8.321 2.150 9.043 0.1612 0.3710 -0.0277 10346TIP3 H187612 8.374 2.076 9.016 -1.4932 -1.4054 1.2992 10346TIP3 H287613 8.375 2.197 9.107 0.7293 -0.4916 0.1352 10347TIP3 OH287614 1.244 2.497 0.928 0.2442 0.4677 -0.6649 10347TIP3 H187615 1.238 2.468 1.019 -0.3316 0.4790 -0.6940 10347TIP3 H287616 1.335 2.523 0.917 0.8148 -1.3847 -0.6473 10348TIP3 OH287617 2.859 0.281 10.401 0.4940 -0.3288 -0.0077 10348TIP3 H187618 2.915 0.232 10.342 -0.9861 0.3774 -2.1002 10348TIP3 H287619 2.770 0.261 10.372 -0.2067 2.0084 0.3366 10349TIP3 OH287620 11.555 0.602 12.061 -0.2489 0.3073 0.0710 10349TIP3 H187621 11.498 0.672 12.093 -1.5100 -0.9968 0.8087 10349TIP3 H287622 11.540 0.530 12.123 1.4018 -0.4477 -0.3590 10350TIP3 OH287623 10.023 9.302 4.628 0.5578 -0.0666 -0.2093 10350TIP3 H187624 10.056 9.272 4.713 -0.3798 0.5012 0.3672 10350TIP3 H287625 10.094 9.282 4.567 1.7657 0.6470 0.9097 10351TIP3 OH287626 9.141 9.340 10.316 0.8043 -0.1822 0.0214 10351TIP3 H187627 9.167 9.257 10.276 0.8935 0.1373 -0.5951 10351TIP3 H287628 9.184 9.407 10.263 1.7256 0.2333 1.2382 10352TIP3 OH287629 6.639 3.771 2.408 0.2330 -0.5998 0.6232 10352TIP3 H187630 6.610 3.777 2.317 0.2957 1.6645 0.6902 10352TIP3 H287631 6.732 3.749 2.402 0.7060 1.3621 0.0104 10353TIP3 OH287632 2.849 3.833 1.926 -0.0306 0.3259 0.1302 10353TIP3 H187633 2.849 3.764 1.992 0.6338 0.4776 0.2971 10353TIP3 H287634 2.758 3.861 1.921 -0.0472 0.5602 1.2677 10354TIP3 OH287635 7.711 3.511 9.357 0.2855 -0.2122 0.1428 10354TIP3 H187636 7.713 3.454 9.279 -1.7064 -1.0907 0.6877 10354TIP3 H287637 7.687 3.452 9.429 0.6333 0.8780 1.1732 10355TIP3 OH287638 5.500 7.014 11.060 -0.0118 0.4826 -0.1730 10355TIP3 H187639 5.447 6.935 11.065 -0.4782 0.8593 1.5177 10355TIP3 H287640 5.457 7.068 10.994 -1.9786 0.8991 1.3491 10356TIP3 OH287641 6.088 10.448 12.732 -0.0180 0.2587 0.0969 10356TIP3 H187642 6.160 10.464 12.793 -0.4340 1.5269 0.2921 10356TIP3 H287643 6.053 10.363 12.757 0.6426 0.1723 0.7711 10357TIP3 OH287644 5.373 10.059 9.836 -0.3242 -0.1434 -0.1674 10357TIP3 H187645 5.379 10.070 9.931 -0.3473 1.2913 -0.3067 10357TIP3 H287646 5.446 10.002 9.814 -0.1837 -0.3144 0.6864 10358TIP3 OH287647 4.874 8.830 4.547 -0.1844 -0.1506 0.2211 10358TIP3 H187648 4.854 8.794 4.461 -0.6002 1.1303 -0.2414 10358TIP3 H287649 4.916 8.758 4.594 0.3054 -0.7876 -1.1384 10359TIP3 OH287650 3.625 8.739 11.396 0.5222 0.2396 0.1987 10359TIP3 H187651 3.619 8.832 11.417 2.0357 0.3939 0.0451 10359TIP3 H287652 3.594 8.694 11.474 1.1644 0.8552 0.8120 10360TIP3 OH287653 2.714 10.847 1.898 0.1627 0.0687 -0.4471 10360TIP3 H187654 2.713 10.927 1.845 1.2848 0.5038 0.1663 10360TIP3 H287655 2.641 10.859 1.959 -0.3012 0.1597 -1.0079 10361TIP3 OH287656 9.251 11.512 4.417 0.5233 -0.4454 0.0274 10361TIP3 H187657 9.293 11.510 4.503 -0.8952 0.6329 0.7827 10361TIP3 H287658 9.215 11.600 4.410 -0.7306 -1.0151 -1.0180 10362TIP3 OH287659 0.308 5.670 0.996 -0.0958 -0.1888 0.2867 10362TIP3 H187660 0.261 5.748 0.965 1.3812 1.2652 1.5659 10362TIP3 H287661 0.276 5.655 1.085 0.5363 -0.2709 0.5097 10363TIP3 OH287662 7.768 10.834 3.150 -0.5050 0.3811 -0.5427 10363TIP3 H187663 7.747 10.842 3.057 1.6239 0.6477 -1.0607 10363TIP3 H287664 7.726 10.752 3.176 -1.1233 0.2848 -1.7399 10364TIP3 OH287665 5.650 8.653 9.896 -0.2195 -0.6545 -0.2212 10364TIP3 H187666 5.560 8.648 9.862 -0.9285 5.6355 -0.5021 10364TIP3 H287667 5.700 8.689 9.823 2.0743 -1.8965 0.6707 10365TIP3 OH287668 3.096 2.771 1.935 -0.5680 0.1748 0.4838 10365TIP3 H187669 3.122 2.792 2.025 -0.5443 0.1023 0.4942 10365TIP3 H287670 3.075 2.677 1.938 -0.0493 0.0483 0.2950 10366TIP3 OH287671 11.372 11.324 2.354 0.0653 -0.1760 -0.1308 10366TIP3 H187672 11.291 11.288 2.317 0.0740 0.6341 -0.9823 10366TIP3 H287673 11.421 11.354 2.278 0.8857 -0.0721 0.4326 10367TIP3 OH287674 4.153 8.943 9.946 0.0752 -0.1334 0.0375 10367TIP3 H187675 4.240 8.976 9.969 -0.5333 0.8464 1.0041 10367TIP3 H287676 4.158 8.848 9.961 1.6146 -0.4426 -2.0118 10368TIP3 OH287677 3.782 8.466 4.846 0.0554 -0.0820 0.0926 10368TIP3 H187678 3.741 8.540 4.891 0.0632 -1.1793 2.0064 10368TIP3 H287679 3.872 8.464 4.879 0.1582 -0.7427 -0.2055 10369TIP3 OH287680 10.040 5.906 9.044 0.4184 0.2154 0.2342 10369TIP3 H187681 10.122 5.884 9.088 -0.5333 -0.6826 1.6333 10369TIP3 H287682 10.050 5.869 8.956 1.2322 -0.5310 0.6228 10370TIP3 OH287683 2.128 11.405 8.332 -0.3630 -0.1612 -0.7054 10370TIP3 H187684 2.207 11.364 8.365 -0.5688 -0.4375 -0.5482 10370TIP3 H287685 2.158 11.485 8.290 -0.1220 0.3103 0.3384 10371TIP3 OH287686 5.392 7.968 1.645 0.1252 -0.1391 -0.1331 10371TIP3 H187687 5.470 8.021 1.635 0.5797 -0.5719 0.9960 10371TIP3 H287688 5.353 7.997 1.728 0.0421 -1.1274 0.1847 10372TIP3 OH287689 6.452 11.419 11.149 -0.0338 -0.5724 0.6766 10372TIP3 H187690 6.532 11.451 11.106 -0.1785 0.2371 0.9968 10372TIP3 H287691 6.478 11.336 11.188 0.5150 -0.5671 0.3384 10373TIP3 OH287692 11.744 2.673 12.632 -0.5306 0.3702 0.2183 10373TIP3 H187693 11.686 2.634 12.566 0.0291 -1.0139 0.4914 10373TIP3 H287694 11.708 2.760 12.647 -0.5072 0.8622 -2.1235 10374TIP3 OH287695 0.686 10.598 2.504 0.0089 0.4292 -0.0202 10374TIP3 H187696 0.616 10.662 2.497 -0.3252 0.4468 2.4637 10374TIP3 H287697 0.641 10.513 2.511 0.3958 0.0507 -1.6726 10375TIP3 OH287698 10.712 2.826 4.194 -0.9305 -0.0852 -0.0956 10375TIP3 H187699 10.677 2.888 4.130 -3.0011 -1.4306 -0.3556 10375TIP3 H287700 10.687 2.863 4.279 -2.0119 -0.4563 -0.2420 10376TIP3 OH287701 3.324 2.813 11.689 0.7903 0.1389 -0.0973 10376TIP3 H187702 3.303 2.732 11.734 4.0125 -0.7090 0.0770 10376TIP3 H287703 3.304 2.795 11.597 -2.8770 0.8594 0.3768 10377TIP3 OH287704 6.926 5.592 0.551 -0.3259 -0.3404 0.0341 10377TIP3 H187705 6.860 5.566 0.615 -0.0730 -0.4361 0.2541 10377TIP3 H287706 6.930 5.517 0.490 -2.2111 0.6570 -1.4280 10378TIP3 OH287707 8.087 1.565 0.867 0.5125 0.6195 0.1403 10378TIP3 H187708 8.053 1.475 0.867 2.9257 -0.4019 -1.0889 10378TIP3 H287709 8.127 1.575 0.953 1.7201 -0.1506 -0.3083 10379TIP3 OH287710 9.168 8.516 4.522 -0.1411 -0.3579 -0.8226 10379TIP3 H187711 9.230 8.471 4.465 2.2159 1.5370 0.1028 10379TIP3 H287712 9.152 8.600 4.480 0.3132 0.3813 0.4081 10380TIP3 OH287713 10.609 1.713 9.822 0.1233 0.5036 -0.1743 10380TIP3 H187714 10.596 1.621 9.797 0.0577 0.6163 -0.5638 10380TIP3 H287715 10.688 1.739 9.774 -0.6068 1.0336 -1.1274 10381TIP3 OH287716 5.460 0.480 12.672 -0.1392 0.3781 -0.6285 10381TIP3 H187717 5.523 0.527 12.727 -0.8542 1.0205 -0.3528 10381TIP3 H287718 5.495 0.391 12.667 -0.4936 0.0515 1.5920 10382TIP3 OH287719 8.518 9.417 10.058 -0.3940 0.4426 -0.8300 10382TIP3 H187720 8.430 9.453 10.072 -0.9343 -0.6885 -1.1624 10382TIP3 H287721 8.558 9.475 9.993 -1.1813 0.5511 -1.2277 10383TIP3 OH287722 5.383 6.128 1.278 -0.2751 0.2201 0.5629 10383TIP3 H187723 5.385 6.109 1.184 1.9590 -1.0989 0.7963 10383TIP3 H287724 5.374 6.223 1.282 -1.5161 0.2173 -0.9323 10384TIP3 OH287725 3.888 3.520 8.016 0.3007 0.0355 0.7149 10384TIP3 H187726 3.946 3.560 7.952 -0.0978 0.8607 0.8575 10384TIP3 H287727 3.902 3.570 8.096 -0.6057 0.2516 0.7482 10385TIP3 OH287728 11.162 5.538 3.461 0.4174 0.1681 -0.4618 10385TIP3 H187729 11.110 5.474 3.411 -1.0968 -0.3920 1.6736 10385TIP3 H287730 11.140 5.622 3.422 0.1173 -0.3257 -1.4038 10386TIP3 OH287731 11.882 2.839 12.001 0.5920 -0.1620 -0.5267 10386TIP3 H187732 11.806 2.856 11.946 -2.5365 -0.2118 3.2921 10386TIP3 H287733 11.903 2.747 11.987 0.6301 0.0824 -2.3066 10387TIP3 OH287734 4.851 6.945 2.079 -0.1214 0.3259 0.0841 10387TIP3 H187735 4.793 6.936 2.155 -1.1023 -0.5626 -0.7281 10387TIP3 H287736 4.884 6.857 2.064 -0.8958 0.2431 -1.2381 10388TIP3 OH287737 7.574 11.408 2.350 0.1656 -0.6157 0.6292 10388TIP3 H187738 7.515 11.408 2.425 -1.3861 1.6992 -0.4856 10388TIP3 H287739 7.648 11.463 2.377 -1.3026 1.8590 -0.0703 10389TIP3 OH287740 8.087 11.192 3.045 0.2353 -0.2353 0.4522 10389TIP3 H187741 8.021 11.130 3.076 0.1272 0.4370 1.6121 10389TIP3 H287742 8.152 11.137 3.002 -0.6432 -0.9930 0.0533 10390TIP3 OH287743 11.107 6.283 9.225 -0.1288 0.1582 0.2722 10390TIP3 H187744 11.030 6.323 9.264 -2.8563 -3.0388 -1.3117 10390TIP3 H287745 11.125 6.335 9.147 -2.4103 -0.4761 -0.7519 10391TIP3 OH287746 3.047 11.049 3.107 -0.8069 -0.8781 -0.0950 10391TIP3 H187747 3.107 10.974 3.109 1.6622 0.9594 -0.8143 10391TIP3 H287748 3.017 11.058 3.197 -0.9731 -2.5685 0.0467 10392TIP3 OH287749 9.199 6.108 9.800 -0.4989 0.3424 -0.4729 10392TIP3 H187750 9.241 6.103 9.887 -1.4259 1.4390 0.0667 10392TIP3 H287751 9.272 6.117 9.739 0.1217 2.7571 0.4957 10393TIP3 OH287752 3.923 0.236 2.296 0.9791 -0.6247 -0.3761 10393TIP3 H187753 3.914 0.173 2.224 0.8298 -0.6841 -0.3060 10393TIP3 H287754 4.016 0.236 2.315 0.9729 -0.8679 -0.3394 10394TIP3 OH287755 4.228 8.713 2.055 0.3104 0.1847 -0.6757 10394TIP3 H187756 4.163 8.721 2.126 -1.2413 2.4113 -2.1913 10394TIP3 H287757 4.181 8.668 1.985 1.4635 -0.9894 -0.7250 10395TIP3 OH287758 2.638 9.374 12.988 -0.1062 -0.3438 0.1346 10395TIP3 H187759 2.606 9.366 12.898 0.2678 -1.6503 0.0857 10395TIP3 H287760 2.564 9.349 13.042 -0.9146 2.2085 0.3191 10396TIP3 OH287761 8.540 7.789 1.494 0.1927 0.0324 0.0299 10396TIP3 H187762 8.446 7.810 1.492 -0.3624 -2.1924 -0.2051 10396TIP3 H287763 8.556 7.761 1.585 0.4771 -0.1791 -0.0841 10397TIP3 OH287764 2.568 0.122 10.417 0.0467 0.7790 0.2263 10397TIP3 H187765 2.487 0.103 10.465 0.1760 0.5628 0.3545 10397TIP3 H287766 2.554 0.082 10.331 0.1725 0.4190 0.3754 10398TIP3 OH287767 4.788 4.732 12.602 -0.5180 -0.4717 0.0511 10398TIP3 H187768 4.779 4.827 12.603 -1.8655 -0.5797 0.0973 10398TIP3 H287769 4.740 4.703 12.680 -0.8704 -1.2356 -0.4452 10399TIP3 OH287770 8.600 5.819 12.094 -0.1502 0.0571 -0.6812 10399TIP3 H187771 8.593 5.822 12.189 2.0638 1.5126 -0.4829 10399TIP3 H287772 8.642 5.735 12.076 -1.1130 -0.4908 -0.4593 10400TIP3 OH287773 10.347 1.061 12.662 -0.0525 0.4149 0.0587 10400TIP3 H187774 10.279 1.036 12.725 0.4749 -1.6960 -0.1379 10400TIP3 H287775 10.400 1.125 12.709 0.7405 -1.5960 2.0860 10401TIP3 OH287776 6.299 3.482 11.062 -0.2209 0.4886 0.5373 10401TIP3 H187777 6.357 3.550 11.096 0.8847 0.0838 -0.4715 10401TIP3 H287778 6.352 3.403 11.061 -0.3894 0.3463 -1.4793 10402TIP3 OH287779 7.631 1.647 0.368 0.1600 -0.3324 0.0147 10402TIP3 H187780 7.571 1.576 0.392 1.7416 -1.6609 0.2367 10402TIP3 H287781 7.673 1.617 0.288 2.0333 -0.4510 0.9816 10403TIP3 OH287782 5.800 4.270 2.717 -0.0879 0.1854 0.4222 10403TIP3 H187783 5.851 4.223 2.782 0.7888 0.7343 0.1477 10403TIP3 H287784 5.712 4.276 2.755 0.0388 -0.7954 0.8878 10404TIP3 OH287785 8.558 3.926 3.558 -0.5418 -0.2565 -0.2070 10404TIP3 H187786 8.621 3.998 3.554 -0.8626 0.0613 0.2313 10404TIP3 H287787 8.609 3.850 3.584 -0.3481 0.0116 0.2073 10405TIP3 OH287788 2.808 8.995 7.746 0.2269 0.0524 -0.0711 10405TIP3 H187789 2.742 9.063 7.732 0.2606 -0.2078 -1.6957 10405TIP3 H287790 2.764 8.914 7.723 0.8668 -0.2121 -0.3820 10406TIP3 OH287791 5.997 4.039 1.838 0.0717 -0.0548 0.1043 10406TIP3 H187792 6.071 3.979 1.850 0.3611 0.4885 1.2697 10406TIP3 H287793 5.965 4.054 1.927 0.0050 1.5007 -0.1535 10407TIP3 OH287794 9.913 4.427 0.391 0.3124 -0.2628 -0.0125 10407TIP3 H187795 9.854 4.410 0.317 -0.6747 1.1406 0.4248 10407TIP3 H287796 9.992 4.378 0.370 -0.5458 -1.1822 -1.2228 10408TIP3 OH287797 5.228 7.826 1.171 0.0830 0.7689 0.4737 10408TIP3 H187798 5.190 7.892 1.113 -0.1036 1.2048 1.0763 10408TIP3 H287799 5.278 7.876 1.235 -0.5834 0.3872 1.3273 10409TIP3 OH287800 2.769 6.344 2.396 -0.2534 0.0383 -0.5425 10409TIP3 H187801 2.834 6.311 2.458 -0.2302 -2.2566 -1.6736 10409TIP3 H287802 2.774 6.439 2.404 1.3425 -0.1412 1.3063 10410TIP3 OH287803 0.060 4.478 2.743 0.3909 0.7141 0.0125 10410TIP3 H187804 0.142 4.433 2.763 -0.5730 -1.3622 -0.3780 10410TIP3 H287805 0.027 4.435 2.664 -2.0008 0.1044 1.2379 10411TIP3 OH287806 6.908 1.540 11.863 -0.0290 0.2801 -0.2198 10411TIP3 H187807 6.928 1.464 11.918 -1.2125 -1.4210 -2.0204 10411TIP3 H287808 6.993 1.581 11.846 0.7445 -1.1754 0.0296 10412TIP3 OH287809 9.233 7.053 9.413 0.0329 0.3301 0.3232 10412TIP3 H187810 9.203 7.051 9.322 -0.4691 2.1929 0.4050 10412TIP3 H287811 9.164 7.098 9.461 0.9758 0.7605 1.3395 10413TIP3 OH287812 10.516 10.018 10.539 -0.1439 0.2954 0.3709 10413TIP3 H187813 10.584 10.066 10.493 -0.0671 0.0560 0.2324 10413TIP3 H287814 10.437 10.032 10.486 0.5156 -2.3925 -1.5439 10414TIP3 OH287815 10.304 9.231 1.551 0.0158 -0.7913 0.2514 10414TIP3 H187816 10.213 9.213 1.528 0.7095 -2.4752 -1.4558 10414TIP3 H287817 10.355 9.200 1.476 2.0045 0.3034 1.0532 10415TIP3 OH287818 5.541 4.455 3.561 0.2920 0.1698 0.2758 10415TIP3 H187819 5.546 4.374 3.612 0.0997 1.2341 2.0819 10415TIP3 H287820 5.630 4.468 3.528 0.2702 -0.8791 -0.2185 10416TIP3 OH287821 8.900 0.571 1.618 -0.4854 -0.1753 0.0435 10416TIP3 H187822 8.942 0.486 1.634 -1.6867 -0.7787 0.1203 10416TIP3 H287823 8.968 0.624 1.576 0.0148 -1.4725 -0.8570 10417TIP3 OH287824 2.899 10.911 9.339 -0.1027 0.1991 0.3458 10417TIP3 H187825 2.950 10.968 9.396 1.5733 -0.7211 -0.1553 10417TIP3 H287826 2.963 10.852 9.300 -1.5580 -1.0047 -0.3677 10418TIP3 OH287827 4.150 1.618 10.847 -0.2204 0.0264 -0.4252 10418TIP3 H187828 4.105 1.654 10.770 1.8111 2.1980 -0.7106 10418TIP3 H287829 4.118 1.672 10.920 0.7479 0.5773 -0.3976 10419TIP3 OH287830 7.956 2.768 2.649 -1.0167 -0.1434 0.8866 10419TIP3 H187831 7.899 2.842 2.627 0.1822 0.6560 0.3988 10419TIP3 H287832 7.899 2.691 2.641 -1.4324 0.3493 -2.1814 10420TIP3 OH287833 7.259 10.656 8.782 -0.0935 -0.3724 0.6697 10420TIP3 H187834 7.195 10.661 8.712 -0.0987 1.5822 0.7615 10420TIP3 H287835 7.339 10.696 8.746 0.2224 -0.2929 1.4224 10421TIP3 OH287836 1.001 5.102 4.394 -0.0543 -0.2181 0.5687 10421TIP3 H187837 1.069 5.038 4.415 0.7749 -0.0279 -1.3023 10421TIP3 H287838 0.949 5.109 4.474 0.3103 -2.6213 1.0972 10422TIP3 OH287839 7.810 1.422 10.651 0.0501 -0.4934 -0.1665 10422TIP3 H187840 7.759 1.488 10.698 0.7596 -0.1999 0.2074 10422TIP3 H287841 7.897 1.461 10.642 0.3275 -1.1581 -0.4273 10423TIP3 OH287842 11.614 10.155 3.529 -0.3170 -0.0965 -0.3688 10423TIP3 H187843 11.626 10.203 3.447 0.4051 -0.8542 -0.7143 10423TIP3 H287844 11.562 10.078 3.505 -1.6411 0.5613 0.2203 10424TIP3 OH287845 1.347 5.626 1.351 -0.2568 0.4344 -0.5331 10424TIP3 H187846 1.401 5.546 1.350 -0.0109 0.5936 -0.3504 10424TIP3 H287847 1.388 5.681 1.419 0.5426 1.3776 -1.7326 10425TIP3 OH287848 5.127 11.425 8.689 -0.0664 0.4161 -0.0718 10425TIP3 H187849 5.117 11.366 8.614 -1.4521 1.3797 -0.6926 10425TIP3 H287850 5.182 11.496 8.656 -1.8597 1.5873 -0.7004 10426TIP3 OH287851 10.453 7.844 12.253 0.1833 -0.0708 0.0323 10426TIP3 H187852 10.394 7.837 12.328 0.4184 0.8150 0.3146 10426TIP3 H287853 10.477 7.754 12.233 -0.4867 -0.3735 0.5371 10427TIP3 OH287854 5.014 1.332 2.045 -0.6465 0.1712 0.2193 10427TIP3 H187855 4.982 1.365 2.128 -0.2515 -0.0786 0.4806 10427TIP3 H287856 4.937 1.324 1.990 -0.7504 1.4750 0.1571 10428TIP3 OH287857 8.746 2.911 0.680 0.8951 -0.1804 -0.3102 10428TIP3 H187858 8.705 2.919 0.767 -0.0896 -0.3035 -0.7437 10428TIP3 H287859 8.814 2.845 0.692 0.5896 -0.3963 0.3186 10429TIP3 OH287860 10.332 9.215 9.537 -0.3730 0.0501 0.7471 10429TIP3 H187861 10.367 9.199 9.625 -1.0159 -0.7069 0.8725 10429TIP3 H287862 10.284 9.135 9.516 1.7921 -0.8344 -1.2897 10430TIP3 OH287863 3.069 5.215 12.661 -0.1194 -0.1834 0.1786 10430TIP3 H187864 3.067 5.181 12.572 0.0929 -0.6042 0.3288 10430TIP3 H287865 3.162 5.228 12.680 -0.1874 0.2697 0.2026 10431TIP3 OH287866 8.257 6.684 9.481 -0.3373 0.4016 -0.2121 10431TIP3 H187867 8.266 6.590 9.470 1.3203 0.5673 -0.4407 10431TIP3 H287868 8.187 6.694 9.546 -2.3188 -0.8884 -2.0239 10432TIP3 OH287869 10.199 9.350 10.122 0.1341 0.7976 0.0684 10432TIP3 H187870 10.110 9.321 10.102 -0.5030 1.7879 1.3260 10432TIP3 H287871 10.199 9.366 10.216 1.4234 1.5763 -0.0329 10433TIP3 OH287872 5.149 3.473 12.364 0.1963 0.1927 -0.1947 10433TIP3 H187873 5.070 3.483 12.311 0.5439 1.1457 -0.5391 10433TIP3 H287874 5.197 3.403 12.320 -1.3911 -1.9063 1.1983 10434TIP3 OH287875 4.718 10.994 10.620 -0.0291 0.0443 0.0928 10434TIP3 H187876 4.669 10.993 10.702 2.3986 1.3589 1.6860 10434TIP3 H287877 4.713 11.085 10.590 0.4810 -0.0528 -0.3087 10435TIP3 OH287878 1.724 1.845 0.864 0.3031 -0.3370 0.2699 10435TIP3 H187879 1.713 1.767 0.919 1.9122 -2.4505 -2.2218 10435TIP3 H287880 1.779 1.903 0.916 -0.1259 -1.2303 1.7922 10436TIP3 OH287881 11.293 3.179 3.326 0.3919 0.1658 -0.2666 10436TIP3 H187882 11.295 3.090 3.363 -0.1993 0.1601 -0.2291 10436TIP3 H287883 11.343 3.232 3.388 -0.7103 0.1855 0.6449 10437TIP3 OH287884 2.629 5.028 11.611 -0.4509 -0.2317 -0.1064 10437TIP3 H187885 2.689 5.008 11.682 1.3063 0.3445 -1.3537 10437TIP3 H287886 2.571 4.952 11.606 -0.4541 -0.3914 1.7183 10438TIP3 OH287887 10.460 1.079 10.423 0.0731 0.0727 -0.0348 10438TIP3 H187888 10.429 1.164 10.455 1.1629 0.3193 0.4164 10438TIP3 H287889 10.433 1.077 10.331 -0.3723 0.6998 0.0743 10439TIP3 OH287890 2.219 6.701 1.440 -0.4223 -0.1509 -0.5710 10439TIP3 H187891 2.286 6.770 1.439 -0.8332 0.3232 1.2475 10439TIP3 H287892 2.227 6.660 1.526 -1.1503 -1.4310 -1.0846 10440TIP3 OH287893 4.801 4.693 8.857 -0.0631 -0.5264 0.4035 10440TIP3 H187894 4.885 4.704 8.901 -0.2869 -0.1312 0.7351 10440TIP3 H287895 4.822 4.697 8.764 0.0042 1.9100 0.4556 10441TIP3 OH287896 9.194 3.577 8.743 0.1327 -0.8463 0.4091 10441TIP3 H187897 9.219 3.586 8.836 -1.2600 -2.4249 0.9840 10441TIP3 H287898 9.101 3.557 8.745 -0.0990 -0.0944 -1.4073 10442TIP3 OH287899 11.078 5.428 12.338 0.1777 -0.2473 0.4077 10442TIP3 H187900 11.172 5.428 12.318 0.2950 -3.4753 0.3044 10442TIP3 H287901 11.037 5.460 12.258 1.1693 1.2946 0.4823 10443TIP3 OH287902 4.290 3.021 2.412 -0.4329 -0.2120 -0.4820 10443TIP3 H187903 4.208 3.028 2.460 0.1668 -0.6673 0.6544 10443TIP3 H287904 4.351 3.075 2.461 -0.3738 1.2795 -2.1151 10444TIP3 OH287905 6.519 9.925 9.316 -0.2760 0.0559 0.3173 10444TIP3 H187906 6.544 10.016 9.297 -0.1299 0.4332 2.1205 10444TIP3 H287907 6.602 9.878 9.320 -0.4267 -0.4573 -1.8922 10445TIP3 OH287908 3.298 7.280 2.488 -0.2804 -0.3470 -0.2265 10445TIP3 H187909 3.388 7.269 2.458 -0.3139 -0.9135 -0.1277 10445TIP3 H287910 3.245 7.231 2.425 -0.6165 0.7590 -0.8225 10446TIP3 OH287911 4.933 5.201 9.901 0.6681 -0.4957 -0.9328 10446TIP3 H187912 4.904 5.181 9.812 -1.4189 -0.7683 -0.2434 10446TIP3 H287913 4.935 5.297 9.904 -2.4807 -0.3468 -0.4074 10447TIP3 OH287914 5.600 2.297 2.929 0.5694 0.1397 0.0742 10447TIP3 H187915 5.602 2.207 2.895 -1.0402 0.3867 -0.7534 10447TIP3 H287916 5.684 2.334 2.903 0.3762 -0.4637 -1.4907 10448TIP3 OH287917 1.181 8.064 11.647 -0.2123 0.1899 0.2950 10448TIP3 H187918 1.151 8.149 11.680 0.0747 -0.7267 3.1547 10448TIP3 H287919 1.104 8.008 11.653 0.2888 -0.4337 1.1083 10449TIP3 OH287920 5.216 10.246 12.191 0.0119 0.0594 -0.4206 10449TIP3 H187921 5.183 10.201 12.269 0.5324 0.1434 -0.1501 10449TIP3 H287922 5.284 10.304 12.224 0.7432 -0.4424 -1.0364 10450TIP3 OH287923 1.837 6.272 1.037 -0.2320 0.7874 0.1108 10450TIP3 H187924 1.887 6.345 1.001 0.5651 -0.3992 -1.2866 10450TIP3 H287925 1.843 6.204 0.970 -0.4806 -0.7699 1.6233 10451TIP3 OH287926 5.499 5.916 10.124 0.5146 -0.1642 0.2552 10451TIP3 H187927 5.580 5.926 10.174 0.1474 -0.1246 0.8603 10451TIP3 H287928 5.440 5.871 10.185 0.0153 0.0005 -0.1057 10452TIP3 OH287929 2.211 2.760 9.010 0.5608 0.7081 0.3037 10452TIP3 H187930 2.150 2.779 9.081 1.1579 2.7607 0.3289 10452TIP3 H287931 2.290 2.728 9.054 -0.6080 -2.7292 0.2385 10453TIP3 OH287932 8.336 3.634 10.777 -0.1892 0.4792 -0.4068 10453TIP3 H187933 8.415 3.630 10.723 1.3099 0.4250 1.6825 10453TIP3 H287934 8.321 3.728 10.789 0.4680 0.4910 0.4154 10454TIP3 OH287935 5.285 9.313 11.341 -0.1560 -0.1800 0.9190 10454TIP3 H187936 5.359 9.363 11.375 2.1125 -1.3710 -1.8694 10454TIP3 H287937 5.249 9.369 11.272 0.5478 -1.1041 -0.2287 10455TIP3 OH287938 9.323 8.454 9.697 0.6923 0.0502 0.7260 10455TIP3 H187939 9.339 8.488 9.785 2.2307 -0.6929 0.7627 10455TIP3 H287940 9.410 8.437 9.661 0.0550 -1.1569 -0.3441 10456TIP3 OH287941 4.295 8.772 12.589 -0.3891 0.3427 -0.3535 10456TIP3 H187942 4.237 8.742 12.658 0.9296 1.0713 1.1317 10456TIP3 H287943 4.356 8.700 12.575 1.0656 1.1877 1.2674 10457TIP3 OH287944 0.237 4.434 0.446 0.1686 0.6067 -0.4435 10457TIP3 H187945 0.250 4.409 0.537 0.5703 0.9295 -0.4141 10457TIP3 H287946 0.238 4.529 0.447 -2.4224 0.7210 -0.3872 10458TIP3 OH287947 8.682 3.790 1.609 0.4613 0.1688 -0.2341 10458TIP3 H187948 8.666 3.695 1.614 -1.2378 0.2572 -2.4589 10458TIP3 H287949 8.729 3.810 1.690 2.8802 -2.9170 -0.6586 10459TIP3 OH287950 5.469 5.540 0.954 -0.1484 0.1216 -0.1787 10459TIP3 H187951 5.432 5.621 0.991 -0.2758 0.7765 -1.6474 10459TIP3 H287952 5.445 5.544 0.861 -0.5018 -1.8201 -0.1922 10460TIP3 OH287953 0.520 6.773 1.943 -0.0818 -0.4954 0.0884 10460TIP3 H187954 0.551 6.684 1.961 0.1192 -0.7339 -1.3184 10460TIP3 H287955 0.453 6.788 2.009 1.4663 -0.7928 1.8392 10461TIP3 OH287956 8.075 10.807 8.381 -0.4143 0.4539 0.2672 10461TIP3 H187957 8.100 10.771 8.297 0.5184 -0.9158 1.1102 10461TIP3 H287958 8.110 10.896 8.380 0.4890 0.1014 -0.3770 10462TIP3 OH287959 3.552 9.837 3.354 1.0200 1.0075 0.0717 10462TIP3 H187960 3.581 9.886 3.430 3.3044 0.1358 -0.1368 10462TIP3 H287961 3.547 9.902 3.284 -1.1655 1.8238 0.9104 10463TIP3 OH287962 2.367 11.533 0.163 -0.2208 -0.0841 0.3352 10463TIP3 H187963 2.335 11.502 0.079 0.0954 1.4001 -0.3585 10463TIP3 H287964 2.445 11.479 0.180 -0.0687 -0.1403 -0.4939 10464TIP3 OH287965 6.895 6.072 12.359 0.1452 -0.0999 0.3406 10464TIP3 H187966 6.990 6.076 12.345 0.2231 -1.4015 0.3607 10464TIP3 H287967 6.862 6.155 12.325 1.3095 0.4447 0.4947 10465TIP3 OH287968 9.581 9.473 0.398 -0.1222 -0.1274 0.9245 10465TIP3 H187969 9.568 9.535 0.327 1.1645 -1.1675 -0.2774 10465TIP3 H287970 9.526 9.398 0.375 0.0036 -0.3138 1.2209 10466TIP3 OH287971 1.574 5.161 7.930 -0.1794 0.2640 0.3379 10466TIP3 H187972 1.507 5.093 7.922 0.4294 -0.2244 -0.8652 10466TIP3 H287973 1.647 5.118 7.974 -0.2170 0.4694 0.6043 10467TIP3 OH287974 3.538 5.036 8.792 0.3911 -0.1336 0.4694 10467TIP3 H187975 3.514 4.944 8.783 -1.1806 0.2910 -0.1378 10467TIP3 H287976 3.460 5.084 8.763 0.1488 1.4081 3.2737 10468TIP3 OH287977 6.742 10.920 1.537 -0.2981 0.2447 0.0721 10468TIP3 H187978 6.825 10.883 1.567 -0.1897 -0.8232 -1.3886 10468TIP3 H287979 6.758 11.014 1.530 1.0366 -0.0157 -0.8131 10469TIP3 OH287980 2.126 3.734 12.897 -0.3106 0.0023 0.6782 10469TIP3 H187981 2.155 3.728 12.987 -1.7362 -0.4429 1.1364 10469TIP3 H287982 2.168 3.660 12.853 0.2891 0.1495 0.9924 10470TIP3 OH287983 9.571 4.608 1.989 -0.0052 0.0668 -0.3291 10470TIP3 H187984 9.657 4.645 2.010 -0.4773 0.9973 0.0355 10470TIP3 H287985 9.518 4.626 2.067 -0.2612 -1.4029 -0.1374 10471TIP3 OH287986 11.440 8.713 12.264 -0.3835 -0.4946 0.1470 10471TIP3 H187987 11.391 8.632 12.276 0.5533 -1.5269 -2.3008 10471TIP3 H287988 11.373 8.780 12.249 -1.1777 -1.7431 -2.4457 10472TIP3 OH287989 8.617 7.996 2.992 -0.3228 0.3081 -0.2317 10472TIP3 H187990 8.675 7.998 2.916 0.8885 0.7710 0.6718 10472TIP3 H287991 8.571 7.912 2.986 1.4395 -0.6828 -0.2540 10473TIP3 OH287992 4.083 2.403 7.917 -0.1971 -0.3662 0.3214 10473TIP3 H187993 3.997 2.417 7.877 -0.7461 -0.2387 1.5187 10473TIP3 H287994 4.145 2.428 7.848 -1.0912 -1.4309 -0.9067 10474TIP3 OH287995 7.858 5.115 10.401 0.2286 0.7727 -0.1219 10474TIP3 H187996 7.870 5.205 10.368 -0.5361 0.6981 -0.6392 10474TIP3 H287997 7.766 5.096 10.384 0.4184 -0.1708 -0.1517 10475TIP3 OH287998 5.718 7.329 8.561 0.0086 0.0208 0.4368 10475TIP3 H187999 5.642 7.379 8.533 -0.7439 -1.1485 0.3186 10475TIP3 H288000 5.781 7.395 8.592 -0.1443 1.1524 -1.5488 10476TIP3 OH288001 9.325 2.796 0.604 -0.4475 -0.1898 -0.1379 10476TIP3 H188002 9.374 2.877 0.587 -0.2906 -0.3015 -0.2158 10476TIP3 H288003 9.265 2.819 0.675 -0.5161 0.0404 -0.2699 10477TIP3 OH288004 2.315 9.007 12.719 -1.0932 -0.0095 -0.2021 10477TIP3 H188005 2.312 8.952 12.797 -0.2445 -0.4308 -0.4531 10477TIP3 H288006 2.307 8.945 12.646 1.9408 -0.1266 -0.5731 10478TIP3 OH288007 5.410 1.667 9.163 0.1318 0.3744 0.6016 10478TIP3 H188008 5.362 1.742 9.199 -0.6325 0.1271 0.1275 10478TIP3 H288009 5.497 1.701 9.142 0.3792 0.6862 2.0416 10479TIP3 OH288010 8.798 10.479 2.025 0.4337 -0.0658 -0.0491 10479TIP3 H188011 8.755 10.431 1.954 0.2582 -0.4767 0.3266 10479TIP3 H288012 8.868 10.420 2.055 0.4387 0.0613 0.1902 10480TIP3 OH288013 2.675 9.699 3.701 -0.0964 0.1061 -0.3539 10480TIP3 H188014 2.679 9.671 3.793 -1.5628 1.6076 0.2179 10480TIP3 H288015 2.746 9.651 3.659 -0.2315 -1.6605 1.2687 10481TIP3 OH288016 8.717 11.693 10.904 -0.0973 0.5357 0.2724 10481TIP3 H188017 8.656 11.668 10.834 2.4288 -0.2190 -1.8218 10481TIP3 H288018 8.754 11.610 10.934 0.5035 1.0148 0.8870 10482TIP3 OH288019 8.538 9.342 12.964 0.0917 -0.2170 -0.1483 10482TIP3 H188020 8.566 9.427 12.999 -0.7434 0.1770 -0.3847 10482TIP3 H288021 8.510 9.293 13.041 -3.0055 1.1314 -0.2658 10483TIP3 OH288022 0.981 4.910 12.128 -0.9046 -0.0313 -0.0258 10483TIP3 H188023 0.951 4.819 12.135 -1.0877 -0.0204 -0.5776 10483TIP3 H288024 0.907 4.956 12.089 -1.6763 0.8393 2.3047 10484TIP3 OH288025 10.201 7.486 1.603 -0.0585 0.3862 -0.3498 10484TIP3 H188026 10.217 7.578 1.625 -0.2703 0.5886 -1.0231 10484TIP3 H288027 10.152 7.489 1.521 -2.2047 -0.2411 0.8207 10485TIP3 OH288028 4.803 0.577 11.311 0.6289 0.0548 -0.2784 10485TIP3 H188029 4.866 0.641 11.277 0.4364 0.4253 0.0633 10485TIP3 H288030 4.831 0.561 11.401 -1.3143 2.2682 0.8307 10486TIP3 OH288031 1.306 6.072 11.758 0.3366 0.3865 0.0337 10486TIP3 H188032 1.307 6.064 11.663 0.5607 2.5615 -0.1824 10486TIP3 H288033 1.252 6.149 11.776 -0.2859 -0.3804 1.7230 10487TIP3 OH288034 6.226 10.511 3.575 -0.3564 0.1328 0.2095 10487TIP3 H188035 6.138 10.493 3.609 -1.0934 1.1845 -1.0164 10487TIP3 H288036 6.261 10.578 3.633 -0.1135 -0.6964 1.0438 10488TIP3 OH288037 11.751 7.007 4.120 -0.2290 0.3652 -0.0655 10488TIP3 H188038 11.669 6.985 4.165 -0.1509 1.0404 0.4264 10488TIP3 H288039 11.803 6.927 4.127 -1.2882 -0.4947 -1.4547 10489TIP3 OH288040 9.513 6.585 4.243 -0.7682 0.4066 0.5906 10489TIP3 H188041 9.496 6.678 4.227 -0.3496 0.4916 0.6217 10489TIP3 H288042 9.436 6.554 4.291 -0.8854 0.7522 0.6276 10490TIP3 OH288043 3.416 2.574 11.211 0.0544 0.0940 0.0670 10490TIP3 H188044 3.344 2.617 11.256 -0.7134 -2.5538 1.5591 10490TIP3 H288045 3.492 2.588 11.269 -0.3842 -1.1858 0.9977 10491TIP3 OH288046 5.730 0.426 12.531 0.3499 0.3298 -0.2081 10491TIP3 H188047 5.651 0.456 12.486 0.0667 -0.4438 -0.2466 10491TIP3 H288048 5.732 0.332 12.514 -0.4341 -0.2469 2.3906 10492TIP3 OH288049 5.168 6.338 0.586 -0.0603 0.0257 0.2835 10492TIP3 H188050 5.126 6.329 0.501 1.9328 0.5999 -0.8130 10492TIP3 H288051 5.123 6.412 0.627 -0.4395 0.3213 -0.6338 10493TIP3 OH288052 9.086 10.679 1.830 -0.3400 0.2516 -0.4393 10493TIP3 H188053 9.082 10.610 1.764 -0.2518 -0.8200 0.6480 10493TIP3 H288054 9.011 10.735 1.811 -0.1574 0.1142 -1.6126 10494TIP3 OH288055 8.008 1.700 9.099 0.2189 -0.0622 0.2222 10494TIP3 H188056 8.091 1.680 9.143 -0.5315 -0.3362 1.6013 10494TIP3 H288057 8.018 1.789 9.067 1.7388 -0.7592 -1.3914 10495TIP3 OH288058 6.831 3.837 12.642 0.4276 -0.5781 -0.0509 10495TIP3 H188059 6.873 3.921 12.658 0.8807 -0.6343 -0.8940 10495TIP3 H288060 6.739 3.851 12.667 0.6812 -0.0955 0.6260 10496TIP3 OH288061 3.432 7.218 10.504 0.1073 -0.1731 -0.4568 10496TIP3 H188062 3.524 7.203 10.481 -0.1130 -1.2882 -0.6683 10496TIP3 H288063 3.429 7.309 10.533 0.9427 0.4317 -2.1308 10497TIP3 OH288064 5.928 5.598 2.064 -0.2788 -0.4298 0.2208 10497TIP3 H188065 5.991 5.577 2.134 -0.4703 -0.2322 0.4545 10497TIP3 H288066 5.940 5.691 2.048 -0.0712 -0.5229 -0.1785 10498TIP3 OH288067 6.530 10.931 10.150 0.5231 -0.3334 0.1803 10498TIP3 H188068 6.455 10.963 10.200 1.4608 1.5654 0.4682 10498TIP3 H288069 6.498 10.922 10.060 0.9092 5.0324 -0.8009 10499TIP3 OH288070 8.333 11.508 4.090 -0.0802 -0.4767 0.0802 10499TIP3 H188071 8.343 11.497 3.995 0.9095 -1.2941 0.2549 10499TIP3 H288072 8.302 11.423 4.121 -2.2742 0.3319 0.2936 10500TIP3 OH288073 3.952 8.153 1.490 -0.0285 0.2046 0.4607 10500TIP3 H188074 3.989 8.117 1.571 -0.5307 -0.1291 0.5441 10500TIP3 H288075 3.941 8.076 1.433 0.0832 0.4038 0.1659 10501TIP3 OH288076 3.899 7.528 0.451 0.0093 0.3893 0.3544 10501TIP3 H188077 3.974 7.489 0.406 -0.7056 -0.7544 0.1201 10501TIP3 H288078 3.882 7.609 0.403 2.4545 1.8617 1.7714 10502TIP3 OH288079 1.709 2.694 1.189 0.1292 0.1893 -0.0722 10502TIP3 H188080 1.635 2.672 1.246 -0.4200 -1.4682 -1.3565 10502TIP3 H288081 1.712 2.623 1.125 2.8946 0.1665 -0.0286 10503TIP3 OH288082 4.302 6.795 11.671 0.0856 0.3724 0.1277 10503TIP3 H188083 4.232 6.731 11.685 -0.5132 1.1081 0.6206 10503TIP3 H288084 4.292 6.822 11.580 -0.0414 0.1973 0.0905 10504TIP3 OH288085 1.684 1.599 9.331 0.1404 0.2259 0.0116 10504TIP3 H188086 1.727 1.592 9.416 0.5697 1.2478 -0.1167 10504TIP3 H288087 1.739 1.548 9.272 0.1320 -0.0368 0.2271 10505TIP3 OH288088 5.615 5.874 11.325 0.1528 -0.1752 0.5968 10505TIP3 H188089 5.565 5.935 11.271 -0.1968 -0.2468 0.8319 10505TIP3 H288090 5.637 5.923 11.404 -0.7255 -0.5554 1.0904 10506TIP3 OH288091 4.612 4.031 1.351 0.2758 0.1231 -0.1145 10506TIP3 H188092 4.574 3.955 1.308 -4.4256 1.3639 1.2789 10506TIP3 H288093 4.575 4.106 1.305 0.1943 1.4887 2.0010 10507TIP3 OH288094 11.306 2.012 2.436 -0.2636 -0.0907 -0.3542 10507TIP3 H188095 11.369 1.948 2.466 -1.4194 -1.6848 -1.1824 10507TIP3 H288096 11.247 2.025 2.511 0.4028 0.6010 0.0634 10508TIP3 OH288097 3.489 6.083 12.977 0.6320 0.3230 0.6612 10508TIP3 H188098 3.436 6.005 12.964 0.3582 0.5304 0.5289 10508TIP3 H288099 3.496 6.123 12.889 -0.2565 1.1079 0.9343 10509TIP3 OH288100 2.906 5.510 0.922 -0.0338 -0.6903 0.4188 10509TIP3 H188101 2.954 5.575 0.972 -0.0072 -0.2578 -0.1571 10509TIP3 H288102 2.855 5.462 0.987 -1.5037 1.1155 0.6688 10510TIP3 OH288103 4.084 7.133 10.825 0.0206 0.5692 -0.1322 10510TIP3 H188104 4.111 7.220 10.854 -2.5123 0.4633 3.0111 10510TIP3 H288105 4.162 7.079 10.836 0.6522 1.7160 1.3383 10511TIP3 OH288106 7.945 0.681 0.999 -0.1641 -0.7273 -0.2229 10511TIP3 H188107 7.973 0.626 0.926 -0.4529 -1.1357 -0.0315 10511TIP3 H288108 7.851 0.663 1.006 -0.4248 0.3928 -0.6711 10512TIP3 OH288109 1.544 0.135 12.840 -0.3138 0.2365 -0.1273 10512TIP3 H188110 1.457 0.168 12.818 0.5778 3.3068 0.4807 10512TIP3 H288111 1.597 0.154 12.764 -0.2948 -2.6968 -0.9769 10513TIP3 OH288112 4.711 0.738 2.369 -0.5525 0.0543 -0.2068 10513TIP3 H188113 4.758 0.656 2.354 -0.6042 0.2690 -1.7042 10513TIP3 H288114 4.736 0.765 2.457 3.0345 0.7430 -1.2970 10514TIP3 OH288115 0.860 1.129 12.188 -0.1443 -0.3313 -0.3958 10514TIP3 H188116 0.932 1.068 12.206 -0.5840 -0.9853 -0.8034 10514TIP3 H288117 0.811 1.132 12.270 0.5568 0.4252 0.0129 10515TIP3 OH288118 9.885 11.227 1.524 -0.4309 0.1736 -0.1681 10515TIP3 H188119 9.852 11.142 1.553 -0.8786 -0.9522 -3.5706 10515TIP3 H288120 9.978 11.212 1.508 -0.6712 0.0504 -1.5416 10516TIP3 OH288121 11.480 4.824 4.201 -0.6236 -0.1031 -0.8439 10516TIP3 H188122 11.471 4.797 4.293 -1.3029 -0.6356 -1.0629 10516TIP3 H288123 11.565 4.789 4.175 -1.7112 -2.6775 -1.2955 10517TIP3 OH288124 6.225 0.867 4.327 -0.3485 -0.5392 -0.2834 10517TIP3 H188125 6.203 0.933 4.392 -2.3809 -2.9750 1.6996 10517TIP3 H288126 6.232 0.915 4.244 2.7006 2.7535 1.6199 10518TIP3 OH288127 11.427 7.200 0.147 0.1101 0.1054 -0.5851 10518TIP3 H188128 11.416 7.209 0.053 1.7740 0.0182 -0.8087 10518TIP3 H288129 11.360 7.258 0.184 -0.2494 0.5049 -1.8076 10519TIP3 OH288130 10.626 2.316 11.920 0.3946 0.0165 0.8976 10519TIP3 H188131 10.657 2.250 11.982 1.7555 0.2883 0.5260 10519TIP3 H288132 10.543 2.347 11.958 1.0256 -0.0696 2.4120 10520TIP3 OH288133 9.760 4.264 3.845 0.2861 -0.5922 0.2911 10520TIP3 H188134 9.791 4.354 3.857 -1.3617 0.0793 -0.2261 10520TIP3 H288135 9.744 4.257 3.751 -2.0450 -0.5241 0.6081 10521TIP3 OH288136 5.794 5.033 1.742 0.2734 0.5300 0.7795 10521TIP3 H188137 5.723 4.997 1.689 0.1572 -0.3868 1.5453 10521TIP3 H288138 5.871 4.981 1.718 0.1167 -0.2043 1.8526 10522TIP3 OH288139 8.008 0.200 10.276 -0.3174 0.9147 -0.6569 10522TIP3 H188140 7.948 0.210 10.202 -1.6912 -0.2843 0.2211 10522TIP3 H288141 7.953 0.164 10.346 0.9647 1.8254 0.8998 10523TIP3 OH288142 9.751 8.082 12.923 -0.3530 0.0633 0.2690 10523TIP3 H188143 9.805 8.081 12.844 0.4767 1.1988 0.7782 10523TIP3 H288144 9.667 8.045 12.896 -0.1294 0.5469 -1.1809 10524TIP3 OH288145 6.731 3.480 10.479 -0.3021 0.5182 -0.0058 10524TIP3 H188146 6.665 3.507 10.415 -0.4733 0.9414 0.3468 10524TIP3 H288147 6.774 3.404 10.438 -0.5945 0.6135 -0.5003 10525TIP3 OH288148 0.121 11.155 8.990 0.9773 0.3770 -0.0519 10525TIP3 H188149 0.192 11.139 9.053 1.1605 -0.5088 -0.4601 10525TIP3 H288150 0.106 11.069 8.949 -0.4825 0.5083 0.1750 10526TIP3 OH288151 4.165 3.288 2.623 -0.8401 -0.4830 0.4101 10526TIP3 H188152 4.246 3.334 2.601 -0.4644 -1.8918 -1.4198 10526TIP3 H288153 4.184 3.242 2.705 0.2418 -0.8362 -0.0274 10527TIP3 OH288154 9.805 9.950 0.290 0.3565 0.0842 -0.3794 10527TIP3 H188155 9.753 9.949 0.210 -2.4004 0.2909 1.2560 10527TIP3 H288156 9.802 10.041 0.320 3.1217 0.4679 -1.0090 10528TIP3 OH288157 1.577 8.962 10.087 0.5049 0.2527 -0.2873 10528TIP3 H188158 1.510 8.894 10.089 -1.4583 2.0831 0.5849 10528TIP3 H288159 1.635 8.941 10.160 -1.0317 0.3623 1.0225 10529TIP3 OH288160 11.058 7.098 0.909 0.0787 -0.5562 0.3354 10529TIP3 H188161 11.041 7.092 0.815 -2.0996 -0.2906 0.6581 10529TIP3 H288162 11.005 7.028 0.948 -3.1022 2.2637 1.6772 10530TIP3 OH288163 1.798 9.228 12.882 -0.4152 -0.5017 -0.2981 10530TIP3 H188164 1.736 9.159 12.905 -2.2174 0.5255 -1.7759 10530TIP3 H288165 1.884 9.185 12.881 -1.4971 -2.8074 -1.4908 10531TIP3 OH288166 6.570 0.478 11.816 -0.4323 0.0770 0.6986 10531TIP3 H188167 6.625 0.403 11.836 1.7129 1.6864 1.1231 10531TIP3 H288168 6.629 0.553 11.818 -2.5514 1.8505 0.6336 10532TIP3 OH288169 1.133 2.550 0.319 0.0784 -0.0146 0.0829 10532TIP3 H188170 1.222 2.583 0.311 -0.0548 0.1847 -0.6868 10532TIP3 H288171 1.120 2.498 0.240 -0.0953 -1.0083 0.7432 10533TIP3 OH288172 5.168 6.578 1.938 -0.0426 -0.5192 -0.4683 10533TIP3 H188173 5.241 6.552 1.994 -1.0102 -0.5824 0.8073 10533TIP3 H288174 5.131 6.495 1.908 -0.7561 -0.5537 0.4615 10534TIP3 OH288175 2.731 8.027 10.446 0.7605 0.4562 -0.2079 10534TIP3 H188176 2.662 7.962 10.434 -0.0675 0.9865 1.3868 10534TIP3 H288177 2.804 7.978 10.485 0.1518 0.4316 0.9574 10535TIP3 OH288178 2.117 11.121 4.345 0.3338 0.0672 -0.0340 10535TIP3 H188179 2.070 11.155 4.269 1.3795 0.5808 -0.4755 10535TIP3 H288180 2.081 11.169 4.420 -1.0175 -0.7618 -0.1276 10536TIP3 OH288181 6.537 4.735 9.859 0.0974 0.3229 0.0784 10536TIP3 H188182 6.537 4.822 9.899 1.8128 1.5197 -2.2341 10536TIP3 H288183 6.569 4.750 9.770 -0.4048 -2.5833 -0.6977 10537TIP3 OH288184 2.170 8.425 11.014 0.6615 0.3570 0.0523 10537TIP3 H188185 2.128 8.421 10.928 1.4628 -0.9039 -0.3031 10537TIP3 H288186 2.219 8.507 11.012 -0.4790 1.0607 -0.1274 10538TIP3 OH288187 2.428 9.933 4.801 0.0233 -0.0664 0.0490 10538TIP3 H188188 2.517 9.925 4.769 0.7090 0.0255 1.8168 10538TIP3 H288189 2.433 9.998 4.871 -1.0712 -1.3368 1.3864 10539TIP3 OH288190 8.428 0.257 2.604 -0.0069 -0.0061 0.2282 10539TIP3 H188191 8.491 0.312 2.652 0.4943 1.8999 -2.4222 10539TIP3 H288192 8.476 0.177 2.585 0.7834 0.4227 0.3727 10540TIP3 OH288193 4.816 9.536 0.045 0.3718 -0.1895 -0.1345 10540TIP3 H188194 4.808 9.441 0.037 -1.7455 0.0793 -2.5002 10540TIP3 H288195 4.781 9.556 0.132 -1.6743 -1.4149 -0.6073 10541TIP3 OH288196 6.825 10.900 12.198 -0.2820 0.7417 -0.4372 10541TIP3 H188197 6.767 10.943 12.135 -0.7077 1.5790 0.4990 10541TIP3 H288198 6.913 10.913 12.161 -0.4571 1.8779 -0.5087 10542TIP3 OH288199 5.234 1.611 3.549 -0.5151 -0.2911 -0.4708 10542TIP3 H188200 5.256 1.677 3.615 -1.2534 0.7344 -1.2213 10542TIP3 H288201 5.319 1.581 3.516 -0.1078 -1.2608 1.3265 10543TIP3 OH288202 10.851 9.669 3.722 -0.1429 -0.2594 -0.1858 10543TIP3 H188203 10.845 9.606 3.794 0.9009 -2.1921 -1.6820 10543TIP3 H288204 10.882 9.617 3.648 -0.7729 1.7352 -1.9374 10544TIP3 OH288205 4.387 4.804 3.580 0.2943 0.3604 -0.2174 10544TIP3 H188206 4.384 4.835 3.670 -1.2611 -0.0244 -0.1164 10544TIP3 H288207 4.406 4.711 3.587 1.4272 0.5640 -0.3651 10545TIP3 OH288208 7.843 0.639 12.023 0.4091 0.0195 0.5924 10545TIP3 H188209 7.939 0.642 12.021 0.4065 -0.3104 -1.0730 10545TIP3 H288210 7.822 0.609 12.111 1.9293 -2.2246 0.2611 10546TIP3 OH288211 8.050 6.073 0.587 0.3382 0.1407 0.1971 10546TIP3 H188212 8.023 6.016 0.515 0.4824 2.1998 -1.5995 10546TIP3 H288213 8.131 6.115 0.556 1.4512 -0.2438 2.3497 10547TIP3 OH288214 10.793 10.195 1.095 0.1076 -0.6486 -0.3236 10547TIP3 H188215 10.822 10.286 1.097 -1.4920 -0.1203 -0.4303 10547TIP3 H288216 10.769 10.175 1.185 -1.4970 -0.2956 -0.6526 10548TIP3 OH288217 5.876 0.075 2.324 0.2333 -0.5694 -0.3376 10548TIP3 H188218 5.882 0.170 2.329 -1.2722 -0.5029 1.1338 10548TIP3 H288219 5.807 0.059 2.259 0.3596 -0.6475 -0.4522 10549TIP3 OH288220 3.609 2.557 3.153 -0.1025 -0.3433 0.4108 10549TIP3 H188221 3.625 2.552 3.247 -1.5102 0.3975 0.7048 10549TIP3 H288222 3.525 2.601 3.145 0.5701 0.7226 -1.2427 10550TIP3 OH288223 6.376 6.665 0.207 0.0545 0.2656 -0.4087 10550TIP3 H188224 6.459 6.617 0.220 -0.3307 -0.3260 -0.0631 10550TIP3 H288225 6.365 6.668 0.112 -1.0045 -2.3285 -0.4581 10551TIP3 OH288226 1.342 2.057 4.072 -0.0505 0.0606 0.3825 10551TIP3 H188227 1.376 2.042 4.160 -1.3872 0.6829 1.0326 10551TIP3 H288228 1.390 2.134 4.041 1.2820 -0.8552 0.0571 10552TIP3 OH288229 4.908 2.629 2.257 0.3411 0.3657 0.4714 10552TIP3 H188230 4.926 2.569 2.329 0.5233 0.1242 0.2292 10552TIP3 H288231 4.907 2.573 2.179 -1.5822 0.3316 0.4672 10553TIP3 OH288232 6.128 11.715 2.942 -0.3072 0.2050 0.2100 10553TIP3 H188233 6.045 11.748 2.977 0.4073 0.6210 1.5855 10553TIP3 H288234 6.119 11.620 2.947 -0.8076 0.2419 0.0876 10554TIP3 OH288235 8.178 0.330 12.026 -0.0692 0.4957 0.6848 10554TIP3 H188236 8.174 0.249 12.078 0.7537 1.0382 1.6405 10554TIP3 H288237 8.114 0.387 12.069 0.7644 1.0192 1.2477 10555TIP3 OH288238 2.354 2.762 12.114 -0.2603 -0.4779 -0.1291 10555TIP3 H188239 2.448 2.779 12.122 -0.2863 -0.8413 1.3918 10555TIP3 H288240 2.318 2.793 12.197 -1.5493 -0.0128 -0.8371 10556TIP3 OH288241 7.635 11.192 4.180 0.3035 -0.2174 0.2429 10556TIP3 H188242 7.591 11.207 4.096 0.5728 0.1121 0.1564 10556TIP3 H288243 7.588 11.118 4.219 1.9452 -2.3491 -1.5164 10557TIP3 OH288244 0.543 7.499 1.169 -0.4810 -0.1435 -0.4089 10557TIP3 H188245 0.567 7.417 1.124 -2.9029 -1.2045 0.0474 10557TIP3 H288246 0.558 7.480 1.262 -0.7545 0.0328 -0.3287 10558TIP3 OH288247 9.198 6.921 0.479 -0.2680 0.3437 0.1653 10558TIP3 H188248 9.202 6.830 0.508 0.4701 -0.6265 -2.6263 10558TIP3 H288249 9.110 6.932 0.444 -0.2104 0.5216 0.0720 10559TIP3 OH288250 2.872 11.038 10.553 0.0435 0.8911 0.4352 10559TIP3 H188251 2.919 11.087 10.621 0.6145 0.9880 -0.0216 10559TIP3 H288252 2.847 11.105 10.489 2.5708 0.3889 -1.2081 10560TIP3 OH288253 0.045 5.665 11.734 -0.2229 -0.1618 -0.0071 10560TIP3 H188254 0.006 5.647 11.648 1.1818 -0.2213 -0.6730 10560TIP3 H288255 0.140 5.658 11.719 0.0786 0.4551 1.4123 10561TIP3 OH288256 6.441 9.819 12.136 0.0177 -0.3751 -0.3500 10561TIP3 H188257 6.504 9.859 12.196 -1.0172 1.4096 -0.3889 10561TIP3 H288258 6.453 9.867 12.054 -0.9336 -0.4487 -0.5407 10562TIP3 OH288259 2.414 11.290 10.712 0.1616 -0.7307 0.2902 10562TIP3 H188260 2.421 11.299 10.807 0.4853 1.0912 0.1297 10562TIP3 H288261 2.338 11.233 10.699 -0.0644 -0.7690 1.6301 10563TIP3 OH288262 8.684 11.211 9.958 0.4431 -0.3103 0.4518 10563TIP3 H188263 8.707 11.298 9.926 1.1029 -0.5440 0.2541 10563TIP3 H288264 8.603 11.189 9.913 -0.1329 0.5000 1.0689 10564TIP3 OH288265 6.163 4.250 0.082 0.2344 0.4059 0.0793 10564TIP3 H188266 6.090 4.198 0.049 -0.1866 0.4786 0.8901 10564TIP3 H288267 6.135 4.281 0.167 0.2018 2.5443 -0.6560 10565TIP3 OH288268 8.926 3.782 1.231 -0.6108 -0.5724 -0.5846 10565TIP3 H188269 8.975 3.701 1.218 2.0345 0.8718 -0.3549 10565TIP3 H288270 8.935 3.801 1.324 -0.3180 0.4824 -0.8130 10566TIP3 OH288271 3.747 5.221 2.560 0.6739 -0.1243 -0.0916 10566TIP3 H188272 3.720 5.291 2.620 -0.3713 -0.0259 -0.6527 10566TIP3 H288273 3.828 5.187 2.598 -0.0034 -0.1222 1.4288 10567TIP3 OH288274 1.057 2.082 11.454 0.4877 0.1240 0.5217 10567TIP3 H188275 1.074 2.176 11.466 -0.2963 0.4608 -0.7627 10567TIP3 H288276 0.970 2.069 11.493 -0.4134 0.4382 -1.3089 10568TIP3 OH288277 11.158 7.352 9.115 -0.0647 0.6419 -0.1337 10568TIP3 H188278 11.192 7.439 9.094 -1.8802 1.4881 0.2171 10568TIP3 H288279 11.088 7.337 9.051 -0.2297 -0.2764 0.2365 10569TIP3 OH288280 5.797 1.109 2.654 0.1649 -0.4728 -0.1410 10569TIP3 H188281 5.816 1.058 2.576 0.2150 -1.3353 0.4175 10569TIP3 H288282 5.841 1.193 2.640 -1.3135 0.0648 -1.8123 10570TIP3 OH288283 3.086 7.179 -0.010 0.4523 0.3504 0.5934 10570TIP3 H188284 3.012 7.208 -0.064 1.3696 -1.8553 -2.0268 10570TIP3 H288285 3.050 7.178 0.079 -1.5454 2.7965 -0.0355 10571TIP3 OH288286 11.490 11.604 2.511 -0.1786 -0.4085 0.3008 10571TIP3 H188287 11.464 11.566 2.427 2.7367 -1.2408 -0.3218 10571TIP3 H288288 11.446 11.550 2.576 -0.2386 -1.5615 -0.6639 10572TIP3 OH288289 4.543 10.530 12.290 0.1776 0.4094 -0.0585 10572TIP3 H188290 4.450 10.519 12.271 0.1253 -0.1271 0.4679 10572TIP3 H288291 4.546 10.563 12.380 0.5482 -2.4397 1.0757 10573TIP3 OH288292 10.710 4.997 11.881 0.0973 -0.8979 0.1015 10573TIP3 H188293 10.783 4.953 11.925 0.9319 -0.3306 -0.6871 10573TIP3 H288294 10.694 4.943 11.803 1.1804 0.2098 -0.9152 10574TIP3 OH288295 1.403 8.796 2.552 0.1483 -0.3465 -0.0509 10574TIP3 H188296 1.346 8.867 2.525 0.0882 -0.5866 -0.5652 10574TIP3 H288297 1.388 8.788 2.646 0.3951 0.5284 0.0745 10575TIP3 OH288298 9.916 0.340 1.449 0.5338 -0.0666 -0.2238 10575TIP3 H188299 9.943 0.340 1.357 1.3771 0.2774 0.0248 10575TIP3 H288300 9.940 0.426 1.482 -0.5634 0.1314 0.0968 10576TIP3 OH288301 2.044 1.244 2.815 -0.1965 -0.0562 0.3881 10576TIP3 H188302 1.961 1.247 2.769 -0.0146 -0.7905 0.0050 10576TIP3 H288303 2.020 1.238 2.908 -0.6003 -2.2270 0.1791 10577TIP3 OH288304 1.426 9.077 10.735 -0.1220 -0.4359 -0.5372 10577TIP3 H188305 1.496 9.061 10.799 1.0064 0.0771 -1.5905 10577TIP3 H288306 1.441 9.012 10.667 -2.5327 -2.3024 0.6064 10578TIP3 OH288307 2.251 7.436 2.536 -0.1653 0.4484 0.7419 10578TIP3 H188308 2.187 7.432 2.607 0.6014 -2.7878 1.3716 10578TIP3 H288309 2.329 7.476 2.575 0.1133 -0.9348 1.6506 10579TIP3 OH288310 2.453 11.819 12.089 -0.0545 0.9100 0.3282 10579TIP3 H188311 2.371 11.868 12.090 -0.5145 0.1611 0.2445 10579TIP3 H288312 2.489 11.834 12.002 0.2102 1.7345 0.5697 10580TIP3 OH288313 2.148 10.908 12.951 0.2438 0.1964 0.4371 10580TIP3 H188314 2.102 10.972 13.004 -0.8059 -0.3494 0.2199 10580TIP3 H288315 2.195 10.854 13.014 -1.3082 -0.6970 0.8970 10581TIP3 OH288316 9.588 11.052 3.200 -0.1466 -0.0890 -0.7562 10581TIP3 H188317 9.612 10.960 3.188 -0.2167 -0.6182 2.2814 10581TIP3 H288318 9.546 11.055 3.287 -1.1063 2.6453 -1.1976 10582TIP3 OH288319 9.159 4.111 8.883 -0.0032 -0.3525 0.2276 10582TIP3 H188320 9.181 4.147 8.798 1.8931 1.2619 1.3306 10582TIP3 H288321 9.125 4.023 8.864 -0.6433 0.3568 -2.2190 10583TIP3 OH288322 11.478 1.082 3.619 0.0408 -0.2704 -0.2022 10583TIP3 H188323 11.474 1.126 3.534 2.0783 1.0542 0.2987 10583TIP3 H288324 11.537 1.008 3.605 0.0969 -0.2599 -0.0235 10584TIP3 OH288325 7.570 9.259 8.655 -0.0010 -0.0326 0.2522 10584TIP3 H188326 7.611 9.238 8.571 -0.2808 0.7318 -0.0915 10584TIP3 H288327 7.541 9.350 8.645 -2.5520 -0.7574 0.1330 10585TIP3 OH288328 0.070 5.661 1.417 -0.1230 0.3657 -0.5193 10585TIP3 H188329 0.008 5.608 1.467 1.4241 0.2974 1.5004 10585TIP3 H288330 0.020 5.695 1.343 -1.7360 -2.1446 -0.7034 10586TIP3 OH288331 10.516 6.675 8.736 -0.0680 -0.1963 0.0392 10586TIP3 H188332 10.605 6.680 8.770 0.6604 -1.4265 -1.5401 10586TIP3 H288333 10.520 6.717 8.650 -1.3160 0.8035 0.4310 10587TIP3 OH288334 5.885 9.003 2.170 -0.1150 -0.4635 0.2971 10587TIP3 H188335 5.975 8.979 2.190 0.2308 0.0229 -0.6032 10587TIP3 H288336 5.871 9.085 2.217 -0.1238 -0.5870 0.5116 10588TIP3 OH288337 3.908 5.935 10.084 -0.1685 -0.6707 0.9430 10588TIP3 H188338 3.831 5.881 10.067 1.3626 -3.0090 1.1306 10588TIP3 H288339 3.917 5.935 10.179 0.1984 -0.5700 0.9100 10589TIP3 OH288340 5.911 7.517 8.659 0.6334 0.1862 0.0437 10589TIP3 H188341 5.990 7.541 8.612 1.2662 0.1652 1.0773 10589TIP3 H288342 5.872 7.601 8.685 0.2804 0.1980 -0.5082 10590TIP3 OH288343 11.285 2.202 9.398 -0.1807 0.3753 0.2674 10590TIP3 H188344 11.343 2.234 9.329 0.9207 0.1582 1.0751 10590TIP3 H288345 11.241 2.280 9.431 0.4154 0.6861 0.3393 10591TIP3 OH288346 0.799 11.033 9.440 0.4696 -0.3645 -0.0524 10591TIP3 H188347 0.794 10.954 9.387 0.7616 -0.4224 0.0065 10591TIP3 H288348 0.749 11.098 9.391 0.5955 -0.4654 -0.3136 10592TIP3 OH288349 9.702 6.435 2.146 0.5471 0.0710 -0.4899 10592TIP3 H188350 9.739 6.357 2.106 0.1858 -0.5241 0.3147 10592TIP3 H288351 9.609 6.416 2.156 0.6979 -0.0135 1.0646 10593TIP3 OH288352 11.447 2.340 4.211 -0.1188 0.3005 0.1641 10593TIP3 H188353 11.462 2.352 4.305 -0.2823 -0.3806 0.2849 10593TIP3 H288354 11.353 2.323 4.204 0.2148 -1.8784 0.1554 10594TIP3 OH288355 0.928 4.816 11.423 -0.0721 -0.0221 -0.0521 10594TIP3 H188356 1.023 4.814 11.423 -0.0891 -1.2141 -0.7091 10594TIP3 H288357 0.902 4.753 11.490 -0.4058 0.0976 -0.0647 10595TIP3 OH288358 1.485 11.772 11.155 -0.0250 -0.0626 0.2564 10595TIP3 H188359 1.561 11.826 11.136 -0.5869 -0.0349 -2.2218 10595TIP3 H288360 1.488 11.702 11.091 -1.5672 -0.6059 0.7163 10596TIP3 OH288361 11.328 7.828 0.428 -0.1951 0.3886 0.6414 10596TIP3 H188362 11.353 7.738 0.450 -0.5984 -0.0232 -0.4884 10596TIP3 H288363 11.398 7.859 0.369 -0.1564 0.7470 0.8745 10597TIP3 OH288364 7.779 3.903 12.791 -0.2945 -0.3376 -0.1143 10597TIP3 H188365 7.761 3.929 12.882 1.2808 -1.0733 0.4551 10597TIP3 H288366 7.873 3.885 12.790 -0.1841 0.0990 -2.0260 10598TIP3 OH288367 9.905 8.037 4.787 0.0123 0.4952 -0.2092 10598TIP3 H188368 9.833 7.986 4.751 -0.5245 0.6170 0.6441 10598TIP3 H288369 9.977 8.025 4.725 -0.9115 0.8372 -1.3797 10599TIP3 OH288370 4.509 5.317 1.847 0.5712 -0.4077 0.0803 10599TIP3 H188371 4.458 5.395 1.826 0.2562 -0.7338 -0.3642 10599TIP3 H288372 4.588 5.351 1.890 -0.9114 0.0123 2.6883 10600TIP3 OH288373 10.485 11.142 11.932 0.2799 0.2517 -0.2987 10600TIP3 H188374 10.477 11.083 11.856 -0.1798 0.3870 -0.3570 10600TIP3 H288375 10.559 11.198 11.911 1.1411 -0.7270 0.0446 10601TIP3 OH288376 7.054 1.557 11.549 0.8637 0.2268 -0.4329 10601TIP3 H188377 7.097 1.602 11.621 -1.8592 -0.0132 1.4565 10601TIP3 H288378 6.982 1.614 11.524 -1.0585 -1.7871 0.2493 10602TIP3 OH288379 10.903 0.573 3.173 0.0940 -0.1289 -0.3339 10602TIP3 H188380 10.810 0.587 3.190 -0.2889 -1.0581 -1.5048 10602TIP3 H288381 10.945 0.656 3.197 -1.1842 0.6906 -0.8211 10603TIP3 OH288382 9.505 1.824 1.283 0.0918 0.1518 0.1156 10603TIP3 H188383 9.519 1.775 1.202 -0.6895 1.1070 -0.6139 10603TIP3 H288384 9.521 1.915 1.260 0.4184 0.3795 1.1815 10604TIP3 OH288385 11.638 2.800 9.743 -0.4458 -0.7450 0.1528 10604TIP3 H188386 11.701 2.749 9.793 1.6878 1.0181 -0.5722 10604TIP3 H288387 11.571 2.824 9.806 0.9241 -0.5807 1.6001 10605TIP3 OH288388 9.742 6.655 3.750 -0.2229 -0.2137 -0.1253 10605TIP3 H188389 9.820 6.624 3.704 0.0652 0.3020 0.0076 10605TIP3 H288390 9.737 6.748 3.730 -1.3603 -0.4230 -0.9260 10606TIP3 OH288391 7.228 0.627 4.506 0.4202 0.4483 -0.0423 10606TIP3 H188392 7.305 0.570 4.518 0.5179 0.8701 1.6293 10606TIP3 H288393 7.174 0.610 4.583 -0.4722 1.2379 -0.4774 10607TIP3 OH288394 11.230 0.299 9.891 -0.0531 0.4742 0.3155 10607TIP3 H188395 11.275 0.353 9.955 -0.9880 -0.7256 2.0644 10607TIP3 H288396 11.220 0.355 9.814 0.4879 2.1852 1.4545 10608TIP3 OH288397 10.140 10.933 11.392 0.3996 -0.1430 -0.0498 10608TIP3 H188398 10.110 11.021 11.415 0.2841 0.0212 -0.8162 10608TIP3 H288399 10.186 10.944 11.309 0.4782 -0.7931 -0.0987 10609TIP3 OH288400 9.133 3.670 3.963 0.1666 0.8873 -0.0295 10609TIP3 H188401 9.076 3.642 3.891 0.0579 0.7584 0.1062 10609TIP3 H288402 9.202 3.605 3.966 -0.1864 0.5236 0.4038 10610TIP3 OH288403 3.406 1.303 9.851 -0.0841 -0.3216 -0.1548 10610TIP3 H188404 3.466 1.277 9.921 0.0289 0.2174 -0.0467 10610TIP3 H288405 3.437 1.256 9.774 -0.6347 -1.4685 0.3074 10611TIP3 OH288406 11.750 11.111 12.217 -0.2607 0.2220 -0.0404 10611TIP3 H188407 11.806 11.043 12.180 -0.5786 -0.6135 0.9644 10611TIP3 H288408 11.810 11.173 12.257 0.0101 0.2437 -0.4800 10612TIP3 OH288409 2.432 4.338 0.867 0.3262 -0.1704 -0.2860 10612TIP3 H188410 2.341 4.351 0.840 0.6774 -0.2045 -1.5765 10612TIP3 H288411 2.427 4.286 0.947 -0.8033 0.3355 -0.0187 10613TIP3 OH288412 2.146 8.352 1.252 -0.4811 0.0120 -0.0920 10613TIP3 H188413 2.102 8.385 1.331 0.9766 1.3029 0.2241 10613TIP3 H288414 2.091 8.382 1.180 -2.7094 -2.5250 0.3867 10614TIP3 OH288415 7.699 6.236 2.482 -0.2044 -0.0676 0.4183 10614TIP3 H188416 7.753 6.315 2.476 -2.1986 1.4302 1.1710 10614TIP3 H288417 7.704 6.197 2.395 1.6327 0.3074 0.3264 10615TIP3 OH288418 9.951 10.374 2.725 -0.0088 0.1820 -0.0073 10615TIP3 H188419 10.006 10.405 2.652 -1.2619 0.4642 -0.8798 10615TIP3 H288420 9.924 10.455 2.769 1.7671 -0.0343 1.6194 10616TIP3 OH288421 7.953 8.896 4.957 -0.2100 0.1189 -0.3063 10616TIP3 H188422 8.003 8.861 5.032 0.7263 3.2300 0.6959 10616TIP3 H288423 8.009 8.879 4.881 1.8730 2.2209 0.6083 10617TIP3 OH288424 11.241 5.140 0.720 -0.0704 0.2669 0.3315 10617TIP3 H188425 11.280 5.225 0.699 1.0873 -0.4881 -0.7628 10617TIP3 H288426 11.164 5.134 0.664 -0.0042 0.4788 0.2171 10618TIP3 OH288427 7.968 1.472 12.403 -0.0386 0.0151 0.2631 10618TIP3 H188428 8.059 1.450 12.386 -0.0581 1.8186 -3.0298 10618TIP3 H288429 7.920 1.392 12.382 0.6350 -0.2132 -0.4574 10619TIP3 OH288430 4.656 2.420 1.502 0.4865 -0.3641 -0.2590 10619TIP3 H188431 4.734 2.431 1.556 0.2192 0.1859 0.0175 10619TIP3 H288432 4.690 2.402 1.414 1.0093 2.8343 -0.8330 10620TIP3 OH288433 10.112 2.620 3.502 0.2904 0.5443 0.2185 10620TIP3 H188434 10.063 2.672 3.566 1.9573 1.7486 0.5733 10620TIP3 H288435 10.183 2.677 3.474 0.4121 -0.4637 -1.7033 10621TIP3 OH288436 11.010 4.571 3.458 -0.0119 -0.3905 -0.0391 10621TIP3 H188437 10.993 4.498 3.518 1.3916 0.6307 1.7156 10621TIP3 H288438 11.078 4.538 3.399 -0.4376 -0.9631 -0.2256 10622TIP3 OH288439 4.825 9.500 0.819 -0.1974 0.6638 -0.1553 10622TIP3 H188440 4.748 9.443 0.813 -0.4572 1.0557 -0.5804 10622TIP3 H288441 4.832 9.540 0.732 3.9959 -3.8258 -2.3808 10623TIP3 OH288442 10.509 2.843 11.984 -0.1844 -0.2123 -0.3300 10623TIP3 H188443 10.578 2.910 11.980 0.9413 -1.3380 -0.2261 10623TIP3 H288444 10.516 2.796 11.902 0.9095 -1.9832 0.7265 10624TIP3 OH288445 3.595 4.264 2.768 -0.5715 0.2010 -0.0015 10624TIP3 H188446 3.599 4.214 2.850 -0.3130 1.5017 0.8118 10624TIP3 H288447 3.514 4.314 2.775 0.1293 1.3617 0.1111 10625TIP3 OH288448 3.379 6.329 12.338 0.2260 0.2302 0.0692 10625TIP3 H188449 3.364 6.421 12.362 0.7756 0.7669 -1.5290 10625TIP3 H288450 3.469 6.326 12.308 0.4228 -0.9930 0.7305 10626TIP3 OH288451 9.567 0.709 12.787 -0.4986 0.5523 0.6082 10626TIP3 H188452 9.631 0.640 12.806 -0.1708 0.7434 0.2258 10626TIP3 H288453 9.514 0.715 12.867 -0.3087 0.1005 0.7748 10627TIP3 OH288454 8.003 0.324 2.994 -0.5122 -0.1114 -0.6112 10627TIP3 H188455 8.094 0.297 2.977 0.1456 2.4114 -1.4472 10627TIP3 H288456 8.002 0.346 3.087 0.1462 1.1396 -0.8741 10628TIP3 OH288457 10.411 1.105 2.593 -0.3231 -0.1873 0.1259 10628TIP3 H188458 10.465 1.041 2.640 -0.1898 -0.0265 0.1899 10628TIP3 H288459 10.472 1.172 2.565 -0.8249 1.3061 2.3662 10629TIP3 OH288460 0.282 7.005 3.144 0.4662 -0.1958 0.3662 10629TIP3 H188461 0.269 6.985 3.052 0.8384 0.2057 0.2244 10629TIP3 H288462 0.196 6.991 3.184 0.4389 -0.9361 0.0691 10630TIP3 OH288463 0.711 10.442 2.181 -0.5896 0.3705 -0.1134 10630TIP3 H188464 0.643 10.431 2.114 1.2680 -1.4788 -1.8493 10630TIP3 H288465 0.682 10.386 2.253 -0.7808 -0.6743 -0.9721 10631TIP3 OH288466 10.333 7.934 3.620 0.3776 0.4544 0.5038 10631TIP3 H188467 10.365 7.892 3.541 1.8389 -0.7178 1.6750 10631TIP3 H288468 10.404 7.991 3.648 -0.1281 0.8680 0.9865 10632TIP3 OH288469 11.794 7.890 10.782 0.2751 0.2905 0.1949 10632TIP3 H188470 11.804 7.869 10.874 1.0800 1.6216 0.4517 10632TIP3 H288471 11.843 7.822 10.736 -1.7153 -1.4855 0.5915 10633TIP3 OH288472 6.012 7.213 10.983 -0.4235 -0.0923 -0.1417 10633TIP3 H188473 6.017 7.144 10.917 -2.9147 -0.2970 -0.1833 10633TIP3 H288474 6.014 7.166 11.066 0.4125 0.0106 -0.0884 10634TIP3 OH288475 1.072 8.130 9.471 0.2295 -0.0226 0.0184 10634TIP3 H188476 1.149 8.187 9.478 -0.0852 0.5626 -1.1970 10634TIP3 H288477 1.096 8.066 9.404 0.1233 -0.6178 0.5348 10635TIP3 OH288478 1.424 8.328 0.702 0.6301 0.0035 0.6442 10635TIP3 H188479 1.337 8.306 0.669 0.4329 0.1287 1.0641 10635TIP3 H288480 1.484 8.269 0.656 0.5590 1.2023 -1.0803 10636TIP3 OH288481 6.301 7.646 3.829 -0.1764 -0.1340 -0.0426 10636TIP3 H188482 6.282 7.552 3.823 0.2347 -0.1519 -1.3120 10636TIP3 H288483 6.243 7.687 3.765 -0.6544 0.5413 0.7952 10637TIP3 OH288484 1.268 9.684 4.064 0.1771 0.0529 0.9662 10637TIP3 H188485 1.266 9.640 3.979 -2.2139 -0.0717 1.0290 10637TIP3 H288486 1.201 9.752 4.058 -1.2390 -0.9992 3.2485 10638TIP3 OH288487 9.418 5.872 9.339 0.0739 0.2989 0.6872 10638TIP3 H188488 9.408 5.795 9.395 -2.4181 -0.3620 -0.5611 10638TIP3 H288489 9.424 5.837 9.250 0.6086 1.4972 0.2314 10639TIP3 OH288490 3.753 10.917 11.880 0.1205 -0.0112 -0.0801 10639TIP3 H188491 3.675 10.949 11.834 0.6719 -0.4121 -1.3471 10639TIP3 H288492 3.792 10.996 11.918 -1.1222 0.1318 0.9700 10640TIP3 OH288493 8.240 0.698 2.593 0.1850 -0.0282 0.0572 10640TIP3 H188494 8.242 0.622 2.536 -2.2355 -0.1093 -0.0306 10640TIP3 H288495 8.299 0.676 2.665 1.1570 -1.0672 -1.0178 10641TIP3 OH288496 7.842 0.221 3.825 0.1959 -0.2902 0.0629 10641TIP3 H188497 7.904 0.282 3.784 1.0620 -1.0834 0.1472 10641TIP3 H288498 7.843 0.245 3.918 0.3218 -0.2540 0.0522 10642TIP3 OH288499 2.350 4.265 12.191 0.2958 0.4455 0.3798 10642TIP3 H188500 2.370 4.207 12.264 0.7519 -1.4572 -1.1391 10642TIP3 H288501 2.321 4.347 12.231 -1.7442 -1.2668 2.7038 10643TIP3 OH288502 8.719 7.368 2.722 -0.1282 0.5720 -0.1857 10643TIP3 H188503 8.700 7.379 2.816 0.6260 -0.9446 0.1854 10643TIP3 H288504 8.649 7.415 2.678 -2.4303 -1.3769 1.1316 10644TIP3 OH288505 10.754 3.301 12.901 0.9247 -0.3457 -0.0309 10644TIP3 H188506 10.773 3.363 12.831 1.9594 -0.4310 0.1621 10644TIP3 H288507 10.770 3.215 12.861 0.4603 -0.4462 -0.0056 10645TIP3 OH288508 9.302 7.430 3.560 0.0242 0.3869 0.6776 10645TIP3 H188509 9.336 7.340 3.557 -0.8408 0.0631 0.4533 10645TIP3 H288510 9.285 7.451 3.468 1.0729 1.1208 0.6301 10646TIP3 OH288511 1.947 8.127 2.319 -0.5627 0.3554 0.0721 10646TIP3 H188512 1.925 8.185 2.391 0.3046 -1.2783 1.7525 10646TIP3 H288513 2.021 8.170 2.276 -0.6637 1.0361 0.5612 10647TIP3 OH288514 2.683 7.991 2.130 -0.3570 -0.1301 -0.2206 10647TIP3 H188515 2.658 8.036 2.211 -0.1186 -0.0671 -0.1804 10647TIP3 H288516 2.776 7.972 2.141 0.3301 2.1030 -1.4900 10648TIP3 OH288517 2.196 11.735 3.006 0.3541 -0.0435 0.4781 10648TIP3 H188518 2.217 11.777 2.923 2.6087 -0.7989 0.5982 10648TIP3 H288519 2.216 11.802 3.072 -2.7137 1.0499 0.4833 10649TIP3 OH288520 5.573 0.951 0.214 -0.0388 0.9251 0.1427 10649TIP3 H188521 5.478 0.956 0.210 0.0465 1.9996 -1.2851 10649TIP3 H288522 5.596 0.992 0.298 -0.8063 0.8495 0.3917 10650TIP3 OH288523 10.358 11.581 2.741 0.1394 -0.0482 0.0937 10650TIP3 H188524 10.410 11.644 2.791 -0.1581 0.3325 -0.0683 10650TIP3 H288525 10.384 11.596 2.650 -0.5894 0.4795 -0.0413 10651TIP3 OH288526 6.762 4.252 1.281 -0.1996 0.4035 0.1431 10651TIP3 H188527 6.715 4.333 1.302 -1.1479 0.6375 -2.4550 10651TIP3 H288528 6.716 4.184 1.330 -0.4245 1.1961 1.0679 10652TIP3 OH288529 2.052 4.931 0.739 0.5925 -0.1894 0.1693 10652TIP3 H188530 2.129 4.873 0.744 1.1121 0.4058 -0.6355 10652TIP3 H288531 2.079 5.010 0.787 0.0305 -0.4416 0.9212 10653TIP3 OH288532 1.618 6.047 2.930 -0.1384 0.1512 0.0902 10653TIP3 H188533 1.617 5.960 2.970 1.2104 0.0394 -0.0607 10653TIP3 H288534 1.687 6.094 2.977 -1.2490 1.3474 0.5675 10654TIP3 OH288535 8.806 7.214 9.289 0.3044 0.0497 0.2796 10654TIP3 H188536 8.722 7.259 9.276 0.2306 -0.2179 -0.1819 10654TIP3 H288537 8.796 7.169 9.373 0.2291 0.5538 0.5479 10655TIP3 OH288538 4.108 9.705 11.777 0.1075 -0.8284 -0.7762 10655TIP3 H188539 4.020 9.737 11.755 0.6227 0.5469 -0.9043 10655TIP3 H288540 4.153 9.699 11.693 0.1178 -1.6277 -0.7192 10656TIP3 OH288541 4.658 10.001 10.808 0.2686 0.2440 -0.2949 10656TIP3 H188542 4.734 9.949 10.783 -0.4383 -1.2574 0.5633 10656TIP3 H288543 4.601 9.998 10.731 -0.5690 -1.8497 0.3328 10657TIP3 OH288544 7.990 8.403 4.171 -0.1156 -0.4261 -0.2347 10657TIP3 H188545 8.035 8.355 4.101 -1.0238 -1.4652 -0.1377 10657TIP3 H288546 8.055 8.465 4.203 0.7343 -0.8239 -1.1363 10658TIP3 OH288547 4.310 0.716 10.820 -0.0225 -0.1317 -0.0637 10658TIP3 H188548 4.232 0.749 10.864 -1.0778 -1.2191 -1.0373 10658TIP3 H288549 4.380 0.725 10.885 -1.3646 -1.0034 1.6015 10659TIP3 OH288550 6.405 0.834 3.044 -0.0554 -0.1093 0.1246 10659TIP3 H188551 6.313 0.814 3.062 0.2739 -0.5242 1.4263 10659TIP3 H288552 6.402 0.910 2.985 -1.2577 -1.7294 -2.0171 10660TIP3 OH288553 8.413 11.035 11.614 -1.0070 0.2353 0.3890 10660TIP3 H188554 8.455 11.101 11.558 -0.5168 -0.1300 0.3137 10660TIP3 H288555 8.434 10.952 11.571 -1.7020 0.0361 0.4297 10661TIP3 OH288556 1.034 4.973 2.940 0.3874 0.2909 -0.2409 10661TIP3 H188557 1.080 4.985 3.023 0.2860 -0.9381 0.0075 10661TIP3 H288558 1.104 4.971 2.874 0.6537 -0.9660 0.0702 10662TIP3 OH288559 0.240 10.450 4.437 0.4188 0.4131 -0.7544 10662TIP3 H188560 0.153 10.412 4.427 0.8649 -0.2884 -2.3026 10662TIP3 H288561 0.296 10.377 4.461 0.4516 1.0382 1.2411 10663TIP3 OH288562 2.986 5.815 12.928 0.1548 0.1222 0.0521 10663TIP3 H188563 2.977 5.822 13.023 1.2213 -0.1345 0.1956 10663TIP3 H288564 2.897 5.802 12.895 -0.1750 -0.2067 1.0586 10664TIP3 OH288565 2.062 3.067 3.250 0.1678 0.2146 -0.1177 10664TIP3 H188566 2.157 3.065 3.262 0.2332 0.4357 -0.5680 10664TIP3 H288567 2.050 3.103 3.162 -0.2307 -2.2976 -1.1829 10665TIP3 OH288568 2.173 7.817 0.771 -0.2793 0.7029 0.2135 10665TIP3 H188569 2.224 7.870 0.709 0.1866 0.9373 0.7848 10665TIP3 H288570 2.151 7.738 0.722 0.5744 0.6336 -0.0750 10666TIP3 OH288571 8.277 2.628 10.936 0.2096 0.0992 -0.4144 10666TIP3 H188572 8.203 2.580 10.897 -0.6393 2.3712 -1.8241 10666TIP3 H288573 8.326 2.562 10.984 -2.1648 -1.7131 -0.2914 10667TIP3 OH288574 4.749 10.971 12.676 0.5003 -0.0901 0.1423 10667TIP3 H188575 4.784 10.907 12.738 -1.8882 -0.2661 1.4065 10667TIP3 H288576 4.789 11.054 12.703 0.2664 -0.3331 1.3001 10668TIP3 OH288577 8.755 0.593 4.067 0.0404 0.4255 -0.0466 10668TIP3 H188578 8.793 0.537 4.135 -0.0604 0.8518 0.3626 10668TIP3 H288579 8.672 0.622 4.104 0.4596 1.5026 0.0851 10669TIP3 OH288580 3.249 0.818 0.729 -0.0262 -0.1598 0.1249 10669TIP3 H188581 3.256 0.907 0.762 0.8908 -0.3221 0.3974 10669TIP3 H288582 3.321 0.809 0.667 0.2344 -0.8882 0.5163 10670TIP3 OH288583 1.568 7.713 10.861 0.4191 -0.0380 0.0560 10670TIP3 H188584 1.650 7.663 10.857 0.2523 -0.3701 0.6128 10670TIP3 H288585 1.501 7.650 10.833 0.3203 0.1627 -0.1633 10671TIP3 OH288586 10.557 11.070 12.337 0.1032 0.2607 0.1490 10671TIP3 H188587 10.631 11.099 12.284 -0.1918 1.5914 0.4275 10671TIP3 H288588 10.506 11.014 12.279 1.7672 -1.4274 0.2270 10672TIP3 OH288589 2.218 11.892 12.326 -0.4520 -0.7524 -0.5866 10672TIP3 H188590 2.216 11.811 12.274 1.1391 0.2305 -2.3067 10672TIP3 H288591 2.298 11.885 12.378 -0.5190 -0.4674 -0.4454 10673TIP3 OH288592 4.245 9.094 1.269 -0.4899 -0.3970 -0.5150 10673TIP3 H188593 4.185 9.076 1.341 0.0745 -1.1077 -0.2024 10673TIP3 H288594 4.329 9.113 1.312 -0.1870 -0.6679 -0.9793 10674TIP3 OH288595 3.525 4.493 2.887 0.3910 -0.2532 0.3362 10674TIP3 H188596 3.480 4.501 2.971 -1.6165 1.5969 -0.7810 10674TIP3 H288597 3.617 4.509 2.907 -0.0370 0.1077 2.1842 10675TIP3 OH288598 4.630 0.356 1.616 0.3218 -0.5503 -0.1014 10675TIP3 H188599 4.555 0.365 1.557 -0.1574 0.8238 0.6655 10675TIP3 H288600 4.696 0.311 1.564 1.0638 3.1731 -2.8111 10676TIP3 OH288601 11.100 3.866 8.304 0.3059 0.0264 -0.6609 10676TIP3 H188602 11.124 3.816 8.227 2.0313 -1.2191 0.6176 10676TIP3 H288603 11.161 3.837 8.372 0.8723 3.2835 0.3946 10677TIP3 OH288604 5.780 0.726 11.803 -0.0808 -0.1577 0.6699 10677TIP3 H188605 5.824 0.773 11.732 1.8857 -1.2148 1.1289 10677TIP3 H288606 5.821 0.761 11.883 -2.0485 0.8024 1.3316 10678TIP3 OH288607 4.580 7.528 11.997 0.3029 -0.0144 0.0471 10678TIP3 H188608 4.544 7.544 12.085 0.9334 -0.1761 0.3421 10678TIP3 H288609 4.666 7.489 12.013 0.2583 -0.4169 -0.6476 10679TIP3 OH288610 1.195 5.317 11.132 -0.8387 0.6396 0.3160 10679TIP3 H188611 1.254 5.281 11.066 -2.2019 -1.0924 -0.0525 10679TIP3 H288612 1.165 5.400 11.094 -0.5743 0.3116 -0.6500 10680TIP3 OH288613 1.866 9.571 3.563 -0.0979 0.7683 0.2660 10680TIP3 H188614 1.786 9.616 3.591 1.0468 2.5159 0.9017 10680TIP3 H288615 1.888 9.515 3.638 -1.3493 -0.6595 -0.3939 10681TIP3 OH288616 10.857 6.673 2.473 -0.1468 0.1342 0.0213 10681TIP3 H188617 10.835 6.601 2.532 0.0650 -0.1977 -0.3007 10681TIP3 H288618 10.914 6.730 2.524 1.1502 -0.8493 -0.2890 10682TIP3 OH288619 9.294 7.910 10.833 0.3508 0.0820 0.3556 10682TIP3 H188620 9.333 7.829 10.800 -0.6769 -0.4472 0.3964 10682TIP3 H288621 9.207 7.912 10.794 0.6284 1.5715 -0.2614 10683TIP3 OH288622 8.693 8.515 10.364 0.2067 0.6967 -0.3685 10683TIP3 H188623 8.597 8.523 10.362 0.1226 -0.3464 -1.7952 10683TIP3 H288624 8.724 8.605 10.360 -0.7330 0.9993 -1.8506 10684TIP3 OH288625 1.057 9.321 0.420 -0.5206 0.2352 0.2436 10684TIP3 H188626 1.000 9.397 0.436 -0.7232 -0.3883 2.8733 10684TIP3 H288627 1.009 9.247 0.457 0.8957 -0.7274 0.2152 10685TIP3 OH288628 1.737 3.449 9.813 -0.5227 0.0045 -0.6476 10685TIP3 H188629 1.824 3.473 9.782 -0.1277 -2.5749 -1.8144 10685TIP3 H288630 1.752 3.378 9.875 -1.7954 -1.2628 -1.7184 10686TIP3 OH288631 3.993 3.584 3.436 0.1318 0.5562 0.2065 10686TIP3 H188632 3.949 3.525 3.375 -1.7316 0.9370 1.0964 10686TIP3 H288633 3.975 3.545 3.522 3.5330 -0.5375 0.5638 10687TIP3 OH288634 0.959 5.679 11.270 0.4656 1.1419 -0.3098 10687TIP3 H188635 0.907 5.743 11.221 0.1173 -0.1727 -1.7357 10687TIP3 H288636 0.997 5.622 11.203 0.7243 -0.1870 0.9041 10688TIP3 OH288637 5.485 11.761 4.292 -0.1272 0.3042 -0.0533 10688TIP3 H188638 5.407 11.816 4.299 0.6352 1.6727 -1.7083 10688TIP3 H288639 5.463 11.699 4.222 0.1383 0.4723 -0.2863 10689TIP3 OH288640 2.908 9.153 11.131 0.2194 -0.3189 0.6616 10689TIP3 H188641 2.874 9.226 11.183 1.1409 0.2447 0.4934 10689TIP3 H288642 2.981 9.191 11.082 0.5213 -1.2892 0.3491 10690TIP3 OH288643 2.498 10.510 8.870 -0.3830 0.1093 -0.6894 10690TIP3 H188644 2.476 10.552 8.787 -1.0144 0.7666 -0.2024 10690TIP3 H288645 2.451 10.561 8.936 0.5532 -0.0628 0.1338 10691TIP3 OH288646 6.119 4.269 8.808 0.0435 0.4766 0.1994 10691TIP3 H188647 6.076 4.243 8.727 1.2490 0.5537 -0.4942 10691TIP3 H288648 6.086 4.208 8.874 -1.0150 0.4631 -0.3191 10692TIP3 OH288649 11.706 7.322 2.110 -0.1149 -0.3228 -0.2345 10692TIP3 H188650 11.699 7.226 2.110 -1.4559 -0.2459 -1.2823 10692TIP3 H288651 11.797 7.339 2.084 0.5662 -1.2947 1.3245 10693TIP3 OH288652 4.410 8.541 10.106 -0.2967 -0.0097 -0.4316 10693TIP3 H188653 4.394 8.509 10.194 2.2551 -0.2593 0.0076 10693TIP3 H288654 4.356 8.485 10.050 -1.0155 -0.6354 0.8419 10694TIP3 OH288655 10.075 9.153 0.695 -0.8065 -0.0454 0.3276 10694TIP3 H188656 10.098 9.089 0.763 0.5924 1.2201 1.1135 10694TIP3 H288657 10.085 9.106 0.613 1.8711 -0.4203 0.7854 10695TIP3 OH288658 5.053 4.246 2.125 0.0877 0.2444 0.0004 10695TIP3 H188659 5.132 4.242 2.071 -0.5068 -2.4780 -0.8263 10695TIP3 H288660 4.993 4.301 2.075 0.3419 -0.3746 -1.0161 10696TIP3 OH288661 8.434 1.373 2.158 -0.0682 0.4986 -0.4948 10696TIP3 H188662 8.524 1.340 2.164 -0.0753 0.3866 -0.9265 10696TIP3 H288663 8.442 1.457 2.113 -0.3694 -0.4992 -2.5453 10697TIP3 OH288664 4.497 6.076 0.858 0.1478 -0.2121 -0.2892 10697TIP3 H188665 4.581 6.054 0.897 -0.5877 -2.0214 0.3836 10697TIP3 H288666 4.514 6.083 0.764 1.0595 -0.4713 -0.1477 10698TIP3 OH288667 1.207 5.330 12.408 0.4056 0.1477 -0.0694 10698TIP3 H188668 1.278 5.302 12.351 0.0069 0.2607 -0.6273 10698TIP3 H288669 1.251 5.362 12.487 0.8833 -3.1771 1.1868 10699TIP3 OH288670 8.930 6.886 11.464 0.2812 -0.2035 -0.5785 10699TIP3 H188671 8.999 6.886 11.530 -0.2658 -1.5811 0.0365 10699TIP3 H288672 8.876 6.810 11.486 -0.5267 -0.0740 -1.9905 10700TIP3 OH288673 1.418 5.238 11.998 0.6190 0.5999 -0.0692 10700TIP3 H188674 1.355 5.235 12.070 -1.0175 -0.8689 -1.4515 10700TIP3 H288675 1.412 5.328 11.966 -1.1102 0.4161 -0.3819 10701TIP3 OH288676 8.292 10.499 9.215 0.5295 -0.2837 0.1077 10701TIP3 H188677 8.343 10.571 9.252 1.3332 -1.2110 0.8363 10701TIP3 H288678 8.340 10.472 9.137 0.7700 -0.6845 0.3922 10702TIP3 OH288679 7.910 5.809 0.701 -0.2101 0.4146 0.7899 10702TIP3 H188680 7.850 5.799 0.775 -1.4928 2.7508 0.1698 10702TIP3 H288681 7.989 5.847 0.739 -0.0844 -0.2877 1.2428 10703TIP3 OH288682 5.622 11.165 12.518 0.0348 0.5461 -0.5129 10703TIP3 H188683 5.556 11.156 12.587 0.6540 0.8483 0.1317 10703TIP3 H288684 5.586 11.230 12.458 0.3283 1.7095 0.5470 10704TIP3 OH288685 10.423 6.533 10.573 -0.3808 0.2735 0.5613 10704TIP3 H188686 10.466 6.509 10.655 -1.4914 0.3443 1.1754 10704TIP3 H288687 10.369 6.457 10.551 0.5746 -0.1183 -0.5991 10705TIP3 OH288688 10.408 8.417 10.259 -0.4659 0.1326 -0.5777 10705TIP3 H188689 10.321 8.378 10.268 -0.3334 0.2424 2.1425 10705TIP3 H288690 10.419 8.470 10.338 2.3052 -0.3608 -0.5173 10706TIP3 OH288691 11.078 2.519 0.974 0.3939 -0.2608 0.4882 10706TIP3 H188692 11.076 2.483 1.063 -0.2021 0.2416 0.6822 10706TIP3 H288693 10.996 2.567 0.966 0.4910 -0.2231 -0.3048 10707TIP3 OH288694 6.159 0.893 1.454 0.4955 -0.4237 0.4672 10707TIP3 H188695 6.125 0.805 1.474 -0.1076 -0.3593 -0.2151 10707TIP3 H288696 6.154 0.940 1.537 -0.9966 -0.4563 0.4243 10708TIP3 OH288697 10.790 11.349 9.930 0.1118 0.5222 0.1906 10708TIP3 H188698 10.862 11.393 9.885 -1.0037 2.6143 0.3149 10708TIP3 H288699 10.730 11.420 9.953 -1.0808 -0.9339 1.7714 10709TIP3 OH288700 11.761 8.266 9.645 -0.3380 -0.5024 0.1855 10709TIP3 H188701 11.731 8.224 9.725 -0.8550 0.9950 0.8102 10709TIP3 H288702 11.807 8.345 9.674 -0.2623 -0.0898 -0.9792 10710TIP3 OH288703 11.561 9.752 12.497 0.8731 0.4463 0.0390 10710TIP3 H188704 11.527 9.828 12.543 1.5329 -0.1831 1.6348 10710TIP3 H288705 11.579 9.688 12.566 -0.1953 -1.3883 -1.2843 10711TIP3 OH288706 0.342 10.439 1.673 -0.2132 -0.0560 -0.2789 10711TIP3 H188707 0.356 10.522 1.720 -0.2466 0.6635 -1.4962 10711TIP3 H288708 0.290 10.386 1.733 -1.2766 1.2804 0.0351 10712TIP3 OH288709 5.862 10.511 4.494 0.2474 -0.3669 0.4269 10712TIP3 H188710 5.798 10.448 4.525 0.3991 -1.0522 -0.6419 10712TIP3 H288711 5.811 10.588 4.470 -0.2401 -1.0525 -0.8039 10713TIP3 OH288712 11.037 2.527 0.040 0.4127 0.9245 0.3653 10713TIP3 H188713 11.085 2.527 -0.043 -0.5673 -0.1981 -0.2308 10713TIP3 H288714 11.021 2.619 0.058 1.4174 1.2391 -0.2227 10714TIP3 OH288715 11.270 3.732 12.938 0.5632 0.1321 -0.2087 10714TIP3 H188716 11.175 3.729 12.945 0.5491 1.3396 0.3474 10714TIP3 H288717 11.298 3.640 12.944 -0.5453 -0.2090 -0.1341 10715TIP3 OH288718 1.706 11.838 3.383 -0.3638 -0.0815 -0.0732 10715TIP3 H188719 1.611 11.850 3.384 -0.4542 -0.6563 1.8991 10715TIP3 H288720 1.740 11.905 3.441 0.4004 -0.2346 -0.3334 10716TIP3 OH288721 8.801 9.351 3.305 0.4767 -0.2110 0.4122 10716TIP3 H188722 8.831 9.297 3.378 1.3908 2.0840 1.8410 10716TIP3 H288723 8.713 9.379 3.330 0.4144 -0.1960 0.1792 10717TIP3 OH288724 3.260 4.624 9.372 0.2724 0.8592 0.0208 10717TIP3 H188725 3.167 4.616 9.394 0.2003 -0.0472 -0.5591 10717TIP3 H288726 3.274 4.717 9.360 -1.1334 0.8336 -2.2891 10718TIP3 OH288727 7.744 10.943 4.288 0.6339 -0.4742 0.4927 10718TIP3 H188728 7.655 10.948 4.253 1.1423 -1.1209 -0.9940 10718TIP3 H288729 7.792 11.012 4.241 0.4596 1.4576 2.9365 10719TIP3 OH288730 7.883 5.707 10.522 0.6640 0.4229 -0.0172 10719TIP3 H188731 7.899 5.646 10.450 -0.8186 0.4117 -0.3520 10719TIP3 H288732 7.965 5.757 10.529 1.5336 -0.9011 -0.3928 10720TIP3 OH288733 6.746 0.745 9.429 -0.4621 0.8079 -1.2859 10720TIP3 H188734 6.650 0.740 9.435 -0.4183 0.6026 -0.6594 10720TIP3 H288735 6.774 0.774 9.516 0.0953 -0.0465 -1.1611 10721TIP3 OH288736 11.458 3.443 3.136 0.0102 0.2556 0.1015 10721TIP3 H188737 11.426 3.427 3.225 2.5721 -1.5843 0.8284 10721TIP3 H288738 11.427 3.367 3.086 0.9971 -0.2266 0.1933 10722TIP3 OH288739 8.320 6.542 3.768 0.2527 0.2809 0.1144 10722TIP3 H188740 8.259 6.578 3.703 0.1831 1.9306 1.0492 10722TIP3 H288741 8.406 6.548 3.726 -0.0496 -0.9599 -0.7509 10723TIP3 OH288742 1.517 10.668 1.586 0.0449 0.0226 -0.3143 10723TIP3 H188743 1.460 10.655 1.662 -0.3495 1.3904 -0.3593 10723TIP3 H288744 1.517 10.583 1.542 -1.2915 -0.2376 0.1392 10724TIP3 OH288745 9.213 4.588 11.743 -0.0924 -0.0490 0.1543 10724TIP3 H188746 9.216 4.602 11.837 -1.3433 1.4091 0.0276 10724TIP3 H288747 9.305 4.584 11.716 0.2964 1.0176 1.2442 10725TIP3 OH288748 4.860 6.695 8.807 -0.0138 0.9550 0.1311 10725TIP3 H188749 4.893 6.624 8.863 2.5087 0.8781 -1.2910 10725TIP3 H288750 4.852 6.769 8.866 2.7822 0.9400 0.7130 10726TIP3 OH288751 10.315 4.505 10.281 0.0042 0.0031 -0.0786 10726TIP3 H188752 10.266 4.539 10.356 0.5250 -1.0630 0.7895 10726TIP3 H288753 10.320 4.578 10.220 -2.7379 0.1109 -0.2736 10727TIP3 OH288754 10.561 11.493 0.984 -0.5601 0.3351 -0.6296 10727TIP3 H188755 10.504 11.560 1.023 2.6614 2.9914 -0.0412 10727TIP3 H288756 10.581 11.434 1.057 -0.2056 1.1383 -0.0605 10728TIP3 OH288757 6.096 1.384 3.607 0.0068 -0.0674 -0.6328 10728TIP3 H188758 6.086 1.300 3.562 -0.3717 -0.1764 -0.3476 10728TIP3 H288759 6.185 1.411 3.586 0.5136 -1.0627 0.1467 10729TIP3 OH288760 8.090 2.843 0.215 0.4440 0.0417 0.1173 10729TIP3 H188761 8.065 2.798 0.134 2.9022 -0.9535 -0.1593 10729TIP3 H288762 8.160 2.902 0.189 -1.6962 3.1020 0.7728 10730TIP3 OH288763 6.851 7.165 0.261 0.1412 0.2222 0.9041 10730TIP3 H188764 6.802 7.123 0.332 1.1601 0.0390 1.5325 10730TIP3 H288765 6.923 7.104 0.244 0.2775 0.5852 0.1595 10731TIP3 OH288766 1.654 4.329 0.139 0.0360 0.3996 0.3487 10731TIP3 H188767 1.693 4.411 0.170 -0.9292 0.9512 0.1575 10731TIP3 H288768 1.611 4.352 0.056 1.6277 -0.8067 -0.8792 10732TIP3 OH288769 7.121 3.066 11.605 -0.0709 0.1032 -0.0251 10732TIP3 H188770 7.087 3.146 11.564 -1.0352 0.2903 1.1115 10732TIP3 H288771 7.059 3.046 11.675 1.1553 -0.6101 0.8991 10733TIP3 OH288772 10.161 9.714 9.686 0.0484 -0.4710 -0.0983 10733TIP3 H188773 10.147 9.621 9.703 -0.2651 -0.2640 0.8423 10733TIP3 H288774 10.101 9.759 9.746 -0.9011 0.3306 -1.5714 10734TIP3 OH288775 2.800 0.209 1.459 -0.9455 0.4399 -0.1923 10734TIP3 H188776 2.873 0.151 1.435 -0.5236 0.4458 0.9872 10734TIP3 H288777 2.812 0.287 1.405 -0.6499 0.0325 -0.7196 10735TIP3 OH288778 1.531 10.763 9.902 0.0863 -0.4182 0.5852 10735TIP3 H188779 1.559 10.772 9.994 0.6661 0.3847 0.3377 10735TIP3 H288780 1.505 10.851 9.877 0.4646 -0.5268 -0.1955 10736TIP3 OH288781 2.710 3.314 1.846 0.0990 0.0633 -0.4640 10736TIP3 H188782 2.669 3.381 1.791 1.2539 -0.1936 -1.6775 10736TIP3 H288783 2.781 3.279 1.793 1.5400 0.0868 1.3551 10737TIP3 OH288784 8.777 3.250 9.038 0.0535 -0.0436 0.0162 10737TIP3 H188785 8.780 3.343 9.018 0.8221 -0.1978 -0.6582 10737TIP3 H288786 8.803 3.244 9.130 3.7614 0.1876 -0.8517 10738TIP3 OH288787 4.554 6.886 12.895 -0.1113 -0.1280 -0.0807 10738TIP3 H188788 4.542 6.837 12.814 2.4162 -1.2947 0.1536 10738TIP3 H288789 4.596 6.968 12.867 4.3500 -2.0599 0.1480 10739TIP3 OH288790 6.792 9.553 9.829 0.9932 0.4402 -0.0331 10739TIP3 H188791 6.709 9.509 9.810 0.6631 1.2812 -0.5688 10739TIP3 H288792 6.804 9.541 9.923 1.6545 -2.0514 -0.3531 10740TIP3 OH288793 7.197 10.867 2.307 0.0121 -0.4478 -0.4255 10740TIP3 H188794 7.234 10.869 2.219 1.2192 -1.4945 0.0080 10740TIP3 H288795 7.116 10.917 2.301 -0.3769 -1.2277 -2.3238 10741TIP3 OH288796 6.192 0.357 2.131 0.1782 -0.5640 0.5109 10741TIP3 H188797 6.281 0.385 2.111 -0.3752 0.5377 -0.5856 10741TIP3 H288798 6.169 0.403 2.212 0.0584 0.4511 -0.0810 10742TIP3 OH288799 8.367 2.012 11.073 -0.0686 -0.0656 -0.3252 10742TIP3 H188800 8.368 1.932 11.126 -1.9999 0.9195 1.3146 10742TIP3 H288801 8.280 2.012 11.033 -0.3220 1.5001 0.1826 10743TIP3 OH288802 1.846 9.478 11.212 0.1435 0.0670 0.6276 10743TIP3 H188803 1.757 9.449 11.194 -0.2024 -0.1072 2.4591 10743TIP3 H288804 1.842 9.574 11.207 0.5774 0.0148 -2.2612 10744TIP3 OH288805 8.492 4.699 3.957 0.0255 -0.2330 0.1625 10744TIP3 H188806 8.478 4.791 3.933 1.7859 0.1742 0.5813 10744TIP3 H288807 8.503 4.700 4.052 -0.5153 -0.9790 0.2466 10745TIP3 OH288808 6.491 7.211 3.154 0.1201 0.6060 -0.0976 10745TIP3 H188809 6.532 7.241 3.235 2.4550 4.4295 -2.3783 10745TIP3 H288810 6.403 7.249 3.157 -0.4770 -0.7540 1.2759 10746TIP3 OH288811 0.077 9.542 4.105 0.2334 -0.4006 0.5071 10746TIP3 H188812 0.024 9.529 4.184 0.0987 -0.7319 0.3676 10746TIP3 H288813 0.014 9.567 4.038 0.1756 -1.2938 0.2159 10747TIP3 OH288814 0.715 9.667 9.622 0.0933 0.2183 -0.2142 10747TIP3 H188815 0.631 9.622 9.628 -1.0364 1.7986 -2.5735 10747TIP3 H288816 0.727 9.708 9.708 -0.8082 -1.1993 0.6205 10748TIP3 OH288817 5.255 8.165 9.197 0.2145 0.2076 -0.8011 10748TIP3 H188818 5.191 8.094 9.190 -0.4641 0.3868 2.1559 10748TIP3 H288819 5.339 8.120 9.207 -0.1787 -0.2599 0.8051 10749TIP3 OH288820 11.332 10.467 11.396 0.0329 0.5184 -0.3646 10749TIP3 H188821 11.410 10.518 11.415 -0.4982 1.4618 -0.6724 10749TIP3 H288822 11.361 10.376 11.400 0.9324 0.8314 0.4403 10750TIP3 OH288823 4.768 4.213 0.744 0.3067 0.6817 -0.2473 10750TIP3 H188824 4.676 4.194 0.760 0.3202 0.5331 -0.3473 10750TIP3 H288825 4.780 4.303 0.776 -0.0552 0.9833 -0.9307 10751TIP3 OH288826 11.495 8.350 12.941 -0.4503 0.2543 0.4513 10751TIP3 H188827 11.466 8.407 13.012 -1.5395 0.2696 0.0117 10751TIP3 H288828 11.516 8.267 12.984 -0.3643 0.5001 0.8877 10752TIP3 OH288829 0.102 8.278 12.669 0.0648 0.2444 0.6024 10752TIP3 H188830 0.174 8.319 12.620 0.3019 0.7034 1.3173 10752TIP3 H288831 0.033 8.343 12.668 -0.1352 0.0308 0.4058 10753TIP3 OH288832 4.020 5.795 2.672 -0.4377 0.2480 -0.9045 10753TIP3 H188833 3.990 5.840 2.593 0.0036 0.5229 -0.9237 10753TIP3 H288834 3.995 5.704 2.659 0.6897 0.0570 -1.9206 10754TIP3 OH288835 8.264 9.607 0.236 -0.5117 -0.4678 -0.0916 10754TIP3 H188836 8.270 9.646 0.149 -1.3854 2.1077 0.9045 10754TIP3 H288837 8.170 9.608 0.256 -0.3307 -1.0681 0.8496 10755TIP3 OH288838 8.274 10.779 2.458 0.5215 0.0924 0.1767 10755TIP3 H188839 8.359 10.737 2.447 0.4092 -0.1824 0.3441 10755TIP3 H288840 8.268 10.798 2.551 -0.3956 -1.6408 0.5165 10756TIP3 OH288841 6.277 2.799 12.423 0.0951 0.3242 0.3051 10756TIP3 H188842 6.327 2.718 12.419 0.3525 0.5068 -0.4051 10756TIP3 H288843 6.190 2.773 12.453 0.0109 -0.3015 -0.4577 10757TIP3 OH288844 3.980 6.026 4.319 -0.1681 0.1028 -0.1344 10757TIP3 H188845 3.907 6.004 4.377 0.5547 0.4387 0.9049 10757TIP3 H288846 4.029 5.944 4.311 0.1694 0.2564 0.3578 10758TIP3 OH288847 7.412 5.320 12.529 -0.2194 -0.3117 -0.1153 10758TIP3 H188848 7.434 5.378 12.601 -2.0192 0.1015 0.1607 10758TIP3 H288849 7.320 5.297 12.544 0.0968 -2.3057 -0.8568 10759TIP3 OH288850 0.996 5.792 12.711 -0.0802 0.4331 0.1749 10759TIP3 H188851 0.995 5.876 12.665 -1.2461 -0.2125 -1.0231 10759TIP3 H288852 1.083 5.757 12.695 1.0085 2.0662 2.0021 10760TIP3 OH288853 1.692 10.826 4.134 -0.3230 -0.1195 -0.1761 10760TIP3 H188854 1.628 10.895 4.152 -0.5685 -0.0919 -1.1306 10760TIP3 H288855 1.683 10.808 4.041 0.8994 -0.2906 -0.2771 10761TIP3 OH288856 3.393 10.113 4.961 0.2372 0.6578 0.5045 10761TIP3 H188857 3.395 10.022 4.934 -0.6680 0.4102 1.2101 10761TIP3 H288858 3.305 10.126 4.997 0.5069 1.6740 0.8519 10762TIP3 OH288859 8.675 10.394 8.582 0.2693 0.6454 -0.1645 10762TIP3 H188860 8.603 10.452 8.605 -0.3022 -0.1076 -0.0430 10762TIP3 H288861 8.645 10.307 8.606 0.3700 0.0424 -2.0572 10763TIP3 OH288862 0.542 9.228 11.618 -0.3836 -0.1992 -0.2104 10763TIP3 H188863 0.523 9.305 11.672 1.6794 -0.1335 0.5254 10763TIP3 H288864 0.467 9.170 11.631 0.6494 -0.9432 4.1751 10764TIP3 OH288865 3.711 9.001 11.881 0.6992 -0.0111 0.1636 10764TIP3 H188866 3.731 8.911 11.857 -0.0895 -0.3727 0.7851 10764TIP3 H288867 3.641 8.993 11.946 -0.0779 1.0972 -0.5133 10765TIP3 OH288868 11.569 0.655 11.788 0.1349 0.1440 -0.1855 10765TIP3 H188869 11.565 0.635 11.882 -0.4524 1.1420 0.0119 10765TIP3 H288870 11.622 0.584 11.751 -1.1363 -1.2877 0.6147 10766TIP3 OH288871 4.217 8.584 11.038 0.5828 0.6022 -0.9978 10766TIP3 H188872 4.233 8.626 10.954 1.4020 0.5329 -0.8881 10766TIP3 H288873 4.304 8.575 11.078 0.0809 2.1254 0.5770 10767TIP3 OH288874 0.118 0.462 3.844 0.7930 0.1811 0.0620 10767TIP3 H188875 0.169 0.508 3.777 0.0799 0.7571 -0.1014 10767TIP3 H288876 0.161 0.376 3.852 1.5795 0.5268 -0.2980 10768TIP3 OH288877 4.073 4.149 1.303 -0.1906 -0.1299 -0.0644 10768TIP3 H188878 4.160 4.134 1.267 0.1348 0.3447 0.5027 10768TIP3 H288879 4.032 4.063 1.303 0.3030 -0.3699 -0.2792 10769TIP3 OH288880 8.505 8.286 4.210 -0.1713 -0.1154 -0.4615 10769TIP3 H188881 8.516 8.191 4.205 -0.6667 -0.0947 -2.8932 10769TIP3 H288882 8.538 8.308 4.297 3.5483 -2.0431 -1.1401 10770TIP3 OH288883 11.265 10.654 10.429 -0.2089 -0.7677 0.3192 10770TIP3 H188884 11.304 10.661 10.516 0.1654 1.6899 0.0348 10770TIP3 H288885 11.339 10.640 10.371 -0.4936 -2.7678 0.3765 10771TIP3 OH288886 2.632 6.277 3.173 -0.6703 0.4049 0.6185 10771TIP3 H188887 2.559 6.270 3.112 -1.4487 -0.4933 1.6340 10771TIP3 H288888 2.692 6.339 3.130 -1.1476 -0.2437 -1.0780 10772TIP3 OH288889 11.695 0.035 0.274 -0.5971 -0.4791 0.2995 10772TIP3 H188890 11.600 0.040 0.284 -0.8480 -0.2958 -1.6897 10772TIP3 H288891 11.723 -0.031 0.337 -1.6739 1.2303 2.7465 10773TIP3 OH288892 10.258 4.229 3.666 0.4958 0.6786 0.3275 10773TIP3 H188893 10.273 4.292 3.597 -0.0310 -1.5383 -1.9570 10773TIP3 H288894 10.163 4.217 3.669 0.5948 -0.1463 0.5811 10774TIP3 OH288895 6.840 8.850 2.735 -0.4969 -0.4316 -0.5264 10774TIP3 H188896 6.768 8.904 2.766 0.0409 -0.1802 0.2929 10774TIP3 H288897 6.846 8.778 2.799 0.8694 0.3063 0.2100 10775TIP3 OH288898 6.016 6.050 9.053 -0.6800 -0.1308 -0.6900 10775TIP3 H188899 6.005 6.111 9.127 4.1730 2.9533 -1.9874 10775TIP3 H288900 6.052 5.971 9.093 0.3204 0.8784 0.5270 10776TIP3 OH288901 8.922 0.043 3.940 -0.2768 -0.8489 0.3688 10776TIP3 H188902 8.827 0.052 3.930 -0.0774 -0.9350 -2.2666 10776TIP3 H288903 8.945 -0.028 3.880 1.8378 1.3703 -1.6219 10777TIP3 OH288904 6.551 3.508 3.009 0.1407 0.2752 -0.7739 10777TIP3 H188905 6.558 3.600 2.986 1.5143 0.2879 -0.3745 10777TIP3 H288906 6.639 3.482 3.036 -0.4143 -0.9090 0.0381 10778TIP3 OH288907 7.690 5.910 9.760 0.4256 -0.4964 -0.3615 10778TIP3 H188908 7.611 5.937 9.807 0.7142 -0.3548 0.0429 10778TIP3 H288909 7.761 5.924 9.822 0.6459 -1.6511 -0.3483 10779TIP3 OH288910 1.209 2.124 12.152 0.5893 0.4811 -0.5981 10779TIP3 H188911 1.127 2.080 12.172 1.5313 -0.5006 1.3815 10779TIP3 H288912 1.225 2.105 12.059 -1.7185 1.2957 -1.2323 10780TIP3 OH288913 0.625 2.686 9.269 -0.2837 0.0712 0.9306 10780TIP3 H188914 0.578 2.626 9.327 0.3724 -0.0988 1.2987 10780TIP3 H288915 0.679 2.738 9.329 1.0887 -0.7148 0.4094 10781TIP3 OH288916 0.804 4.305 3.478 -0.0647 0.2947 0.0859 10781TIP3 H188917 0.748 4.337 3.549 -0.4586 2.0631 -0.9736 10781TIP3 H288918 0.845 4.383 3.442 1.8060 -0.7966 -0.2697 10782TIP3 OH288919 0.218 3.608 11.295 -0.4095 -0.3729 -0.5185 10782TIP3 H188920 0.205 3.650 11.210 0.0929 -2.0107 -1.4379 10782TIP3 H288921 0.292 3.656 11.333 1.5180 -1.6032 -2.4358 10783TIP3 OH288922 8.959 4.472 2.308 0.0338 -0.3349 -0.5488 10783TIP3 H188923 9.000 4.454 2.223 0.4115 0.4866 -0.5504 10783TIP3 H288924 8.940 4.386 2.344 0.3178 -0.7013 -1.2572 10784TIP3 OH288925 10.794 7.302 3.924 -0.8563 -0.4612 -0.3185 10784TIP3 H188926 10.858 7.242 3.885 -1.3058 -1.4253 0.3977 10784TIP3 H288927 10.845 7.379 3.947 -0.0596 -0.9826 -0.2970 10785TIP3 OH288928 9.132 11.464 11.202 0.3088 0.5596 0.2759 10785TIP3 H188929 9.168 11.492 11.118 0.3954 -0.4196 -0.0335 10785TIP3 H288930 9.194 11.398 11.234 -1.4565 -1.6866 -0.6024 10786TIP3 OH288931 5.538 7.726 12.613 0.0597 0.0646 -0.5048 10786TIP3 H188932 5.570 7.637 12.600 0.7666 0.6358 -3.3387 10786TIP3 H288933 5.543 7.740 12.707 3.3520 -1.6720 -0.2760 10787TIP3 OH288934 10.188 5.267 12.117 0.2101 -0.3020 0.2840 10787TIP3 H188935 10.219 5.187 12.158 -1.0511 -0.7506 0.3888 10787TIP3 H288936 10.140 5.238 12.039 -0.0231 0.3603 0.1689 10788TIP3 OH288937 5.046 0.900 8.509 0.2309 -0.2158 -0.5124 10788TIP3 H188938 5.082 0.917 8.595 -0.7002 1.0913 -0.3449 10788TIP3 H288939 4.968 0.846 8.525 2.1060 -3.2977 -0.8934 10789TIP3 OH288940 8.423 9.595 10.367 -0.6315 0.2609 -0.2188 10789TIP3 H188941 8.434 9.500 10.369 -0.4245 0.3022 0.6393 10789TIP3 H288942 8.511 9.629 10.353 -0.4749 0.3772 0.9971 10790TIP3 OH288943 8.402 7.172 1.435 -0.1705 -0.1076 -0.4174 10790TIP3 H188944 8.390 7.162 1.529 1.1374 0.0315 -0.2085 10790TIP3 H288945 8.336 7.235 1.408 -0.8896 -0.5272 0.3137 10791TIP3 OH288946 10.186 5.462 12.541 0.2691 0.0266 0.7683 10791TIP3 H188947 10.128 5.481 12.467 -1.0495 -1.8467 1.2320 10791TIP3 H288948 10.261 5.519 12.528 0.3130 -0.5433 -2.3039 10792TIP3 OH288949 3.332 1.373 2.706 0.0361 0.4053 0.1056 10792TIP3 H188950 3.406 1.396 2.761 -0.7710 0.8434 1.0354 10792TIP3 H288951 3.354 1.287 2.670 0.6343 0.1700 1.0170 10793TIP3 OH288952 8.210 9.292 12.238 0.5678 -0.3334 -0.1096 10793TIP3 H188953 8.273 9.301 12.166 0.6120 -0.8564 -0.1380 10793TIP3 H288954 8.140 9.237 12.202 0.1132 0.2092 -0.0648 10794TIP3 OH288955 1.199 11.373 2.945 -0.1561 -0.4051 0.0674 10794TIP3 H188956 1.187 11.441 3.012 -0.3658 -1.1569 0.8090 10794TIP3 H288957 1.110 11.351 2.917 -0.0277 0.5960 -1.1824 10795TIP3 OH288958 9.634 11.208 11.968 -0.5370 0.5297 -0.9002 10795TIP3 H188959 9.713 11.156 11.952 -0.4706 -0.0679 1.1214 10795TIP3 H288960 9.664 11.299 11.964 0.4670 0.3005 0.6450 10796TIP3 OH288961 6.525 6.721 12.043 0.2574 -0.4378 0.4004 10796TIP3 H188962 6.591 6.664 12.082 -0.8343 -0.6261 2.0821 10796TIP3 H288963 6.544 6.808 12.078 0.4926 -0.2030 -0.2926 10797TIP3 OH288964 0.085 8.718 2.653 0.0490 -0.3515 0.5237 10797TIP3 H188965 0.147 8.687 2.587 -1.2211 -1.6676 -0.1139 10797TIP3 H288966 0.064 8.807 2.626 0.3864 -0.4883 -0.2261 10798TIP3 OH288967 5.197 9.084 11.192 -0.2662 -0.3011 -0.4875 10798TIP3 H188968 5.217 9.146 11.262 -0.7907 -0.0886 -0.5172 10798TIP3 H288969 5.273 9.088 11.134 0.4655 -0.9668 0.4015 10799TIP3 OH288970 11.416 5.745 2.475 0.7103 -0.8548 0.6738 10799TIP3 H188971 11.481 5.683 2.442 1.1497 -0.8899 1.5717 10799TIP3 H288972 11.417 5.816 2.411 -0.6049 -2.2216 -0.9857 10800TIP3 OH288973 8.511 7.378 8.702 -0.2137 -0.5523 0.0691 10800TIP3 H188974 8.481 7.312 8.639 0.0816 -0.9513 0.3370 10800TIP3 H288975 8.566 7.329 8.763 -0.1414 -0.0876 0.3819 10801TIP3 OH288976 9.216 0.765 2.733 -0.2888 -0.0667 -0.2601 10801TIP3 H188977 9.181 0.675 2.732 -0.9877 0.2021 -0.5365 10801TIP3 H288978 9.140 0.820 2.717 0.1195 0.5904 0.0418 10802TIP3 OH288979 0.031 3.119 8.384 0.2415 0.3173 -0.6920 10802TIP3 H188980 -0.048 3.100 8.333 0.0282 3.1881 -1.6094 10802TIP3 H288981 0.094 3.051 8.358 -1.0866 -0.4782 -1.9267 10803TIP3 OH288982 2.381 3.239 0.008 -0.0052 -0.5665 -0.0098 10803TIP3 H188983 2.334 3.203 0.083 0.3827 0.7519 0.9094 10803TIP3 H288984 2.467 3.196 0.010 0.0814 -0.3831 0.4451 10804TIP3 OH288985 9.489 1.311 12.735 0.0426 -0.2324 -0.3653 10804TIP3 H188986 9.573 1.265 12.734 -0.0532 -0.4762 1.1435 10804TIP3 H288987 9.438 1.269 12.666 0.7070 -0.9420 -0.4366 10805TIP3 OH288988 1.572 11.223 0.003 -0.4386 -0.3068 0.4268 10805TIP3 H188989 1.604 11.310 -0.021 1.5303 -1.3569 -1.1222 10805TIP3 H288990 1.496 11.239 0.059 0.9383 2.4020 1.6999 10806TIP3 OH288991 0.777 3.488 10.525 -1.0039 -0.0309 0.0088 10806TIP3 H188992 0.871 3.472 10.525 -0.5387 2.3042 0.1017 10806TIP3 H288993 0.746 3.454 10.609 -0.2255 -0.6360 0.0580 10807TIP3 OH288994 5.845 0.038 10.492 -0.3333 0.0489 -0.0513 10807TIP3 H188995 5.866 -0.055 10.480 -2.0553 -0.4327 0.3190 10807TIP3 H288996 5.913 0.085 10.443 2.9332 -1.1889 2.8367 10808TIP3 OH288997 3.357 0.572 11.361 0.1050 0.4666 0.0183 10808TIP3 H188998 3.441 0.609 11.388 -0.5076 1.5822 0.4414 10808TIP3 H288999 3.292 0.638 11.384 -0.9977 -0.7140 0.4454 10809TIP3 OH289000 9.738 7.675 9.399 0.1062 0.3079 0.2013 10809TIP3 H189001 9.808 7.689 9.462 0.3335 0.2727 -0.0426 10809TIP3 H289002 9.686 7.603 9.435 0.1150 0.4274 0.4491 10810TIP3 OH289003 3.869 8.781 8.899 -0.0107 -0.3273 0.1921 10810TIP3 H189004 3.803 8.724 8.938 -0.2756 -0.1734 -0.0360 10810TIP3 H289005 3.827 8.866 8.892 0.1225 -0.2924 -0.1920 10811TIP3 OH289006 11.310 11.506 9.097 0.1055 0.4457 0.0867 10811TIP3 H189007 11.284 11.595 9.070 0.5205 0.7604 0.6955 10811TIP3 H289008 11.259 11.490 9.177 -2.1552 -1.0056 -1.5012 10812TIP3 OH289009 6.954 8.144 2.163 -0.7311 -0.0332 0.1677 10812TIP3 H189010 6.863 8.166 2.180 -0.8491 -1.8272 2.3589 10812TIP3 H289011 6.963 8.053 2.194 2.2982 0.7933 2.1847 10813TIP3 OH289012 4.958 5.072 3.829 -0.9134 0.2188 -0.0945 10813TIP3 H189013 4.991 5.044 3.914 0.5919 -0.0120 -0.7163 10813TIP3 H289014 4.893 5.006 3.805 1.8947 -2.4041 -1.1218 10814TIP3 OH289015 4.349 10.842 8.901 -0.2503 0.2218 -0.1108 10814TIP3 H189016 4.324 10.934 8.894 -1.3041 -0.0061 0.4496 10814TIP3 H289017 4.349 10.811 8.810 0.6904 0.8973 -0.3648 10815TIP3 OH289018 0.559 10.517 10.298 -0.2125 -0.5153 -0.4419 10815TIP3 H189019 0.488 10.492 10.238 0.3778 -1.4672 -0.7552 10815TIP3 H289020 0.515 10.537 10.380 -1.1426 1.6218 -1.3633 10816TIP3 OH289021 8.387 1.311 0.560 -0.1242 -0.2662 -1.0078 10816TIP3 H189022 8.326 1.273 0.623 0.2751 -0.6777 -0.8685 10816TIP3 H289023 8.421 1.237 0.511 2.0210 -0.3295 0.4568 10817TIP3 OH289024 4.616 6.833 9.508 -0.1721 0.2955 0.0552 10817TIP3 H189025 4.689 6.779 9.536 0.5774 1.8746 1.3146 10817TIP3 H289026 4.551 6.771 9.475 0.6267 -1.3518 1.4599 10818TIP3 OH289027 1.979 2.736 1.599 -0.8329 0.8154 0.0769 10818TIP3 H189028 1.925 2.713 1.523 -1.3300 -0.3394 0.7424 10818TIP3 H289029 1.974 2.659 1.656 3.0599 -0.1577 -0.6486 10819TIP3 OH289030 0.624 11.603 9.644 0.6333 -0.3139 -0.1190 10819TIP3 H189031 0.571 11.607 9.724 0.4960 -2.5823 -0.0426 10819TIP3 H289032 0.623 11.511 9.619 2.1640 0.0614 -1.7554 10820TIP3 OH289033 5.833 2.617 10.012 0.1929 -0.0998 -0.0526 10820TIP3 H189034 5.764 2.621 10.078 0.1444 0.6704 -0.1390 10820TIP3 H289035 5.803 2.550 9.950 -0.0461 -0.4022 0.3825 10821TIP3 OH289036 1.628 7.531 11.933 0.6140 0.7668 -0.0478 10821TIP3 H189037 1.591 7.618 11.951 -3.3469 -0.5295 -0.8309 10821TIP3 H289038 1.660 7.536 11.843 -0.3716 1.2402 -0.3868 10822TIP3 OH289039 1.143 11.139 0.491 -0.6078 1.0186 -0.1135 10822TIP3 H189040 1.238 11.136 0.499 -0.5031 0.4660 -1.3438 10822TIP3 H289041 1.118 11.051 0.462 -1.4645 1.2382 -0.0802 10823TIP3 OH289042 11.263 6.287 0.722 0.2078 0.2983 0.9559 10823TIP3 H189043 11.226 6.333 0.799 -0.5551 -1.4084 1.6606 10823TIP3 H289044 11.186 6.250 0.678 0.7806 -0.0667 0.2535 10824TIP3 OH289045 2.219 6.794 0.787 0.0084 0.4172 -0.7808 10824TIP3 H189046 2.146 6.784 0.849 1.0753 -0.7304 0.3555 10824TIP3 H289047 2.298 6.783 0.841 0.9760 -1.0122 -2.3973 10825TIP3 OH289048 4.979 2.977 0.656 0.0527 -0.3754 0.2598 10825TIP3 H189049 4.893 3.002 0.623 1.7083 3.0841 -2.1143 10825TIP3 H289050 4.977 2.999 0.749 -2.1006 -2.0686 0.6688 10826TIP3 OH289051 10.517 10.368 8.934 0.1693 0.0319 -0.0941 10826TIP3 H189052 10.571 10.349 8.858 -0.9839 -1.7735 -0.5192 10826TIP3 H289053 10.498 10.282 8.972 -0.3370 0.8070 1.4953 10827TIP3 OH289054 1.330 0.649 11.527 0.5564 -0.3429 0.2416 10827TIP3 H189055 1.396 0.687 11.469 1.0367 1.2898 1.7713 10827TIP3 H289056 1.302 0.722 11.582 0.3460 -1.8592 2.2570 10828TIP3 OH289057 11.737 8.994 11.185 -0.1900 0.1714 0.6882 10828TIP3 H189058 11.821 8.973 11.146 -0.0051 0.8036 0.7272 10828TIP3 H289059 11.757 9.058 11.253 -0.8967 1.8033 -0.5665 10829TIP3 OH289060 11.659 10.455 3.739 -0.2354 -0.1932 0.1557 10829TIP3 H189061 11.597 10.524 3.718 -0.9578 -1.2241 -1.2243 10829TIP3 H289062 11.622 10.412 3.817 -1.4295 -0.9666 -0.8049 10830TIP3 OH289063 7.787 3.345 4.160 0.2705 0.9476 -0.2227 10830TIP3 H189064 7.728 3.419 4.170 -0.3537 0.4375 -0.0547 10830TIP3 H289065 7.758 3.301 4.080 0.0276 0.3564 0.1777 10831TIP3 OH289066 11.536 6.238 1.308 -0.6525 0.4371 -0.1769 10831TIP3 H189067 11.454 6.205 1.270 -1.3770 2.6800 -0.7195 10831TIP3 H289068 11.530 6.333 1.298 1.5144 0.7331 0.8556 10832TIP3 OH289069 0.114 3.416 4.240 -0.1334 -0.1490 0.2345 10832TIP3 H189070 0.153 3.485 4.292 -1.7992 0.9307 0.1118 10832TIP3 H289071 0.036 3.390 4.288 -0.0225 -1.3376 -0.1782 10833TIP3 OH289072 10.691 10.896 11.108 0.6747 -0.1404 0.2186 10833TIP3 H189073 10.773 10.864 11.072 0.7863 0.7537 -0.3716 10833TIP3 H289074 10.667 10.970 11.051 1.4329 2.0909 2.6020 10834TIP3 OH289075 1.526 5.023 3.806 0.5147 0.3929 0.4071 10834TIP3 H189076 1.543 5.115 3.824 1.5605 0.7397 -1.9720 10834TIP3 H289077 1.588 5.001 3.736 0.7664 -2.3083 1.3541 10835TIP3 OH289078 2.505 8.333 9.248 -0.7299 -0.1699 0.2745 10835TIP3 H189079 2.474 8.363 9.163 0.5383 1.0019 0.1724 10835TIP3 H289080 2.585 8.384 9.263 -0.5067 -0.9116 1.8178 10836TIP3 OH289081 4.734 10.064 11.073 -0.2704 -0.1541 0.0421 10836TIP3 H189082 4.682 10.129 11.119 -1.6955 -1.6283 0.5984 10836TIP3 H289083 4.683 10.042 10.996 -0.3132 -1.3162 0.3822 10837TIP3 OH289084 4.141 8.023 12.935 -0.2511 0.0817 -0.2360 10837TIP3 H189085 4.083 7.969 12.882 -1.0889 0.5149 0.2224 10837TIP3 H289086 4.095 8.034 13.018 -0.1776 1.6197 -0.3670 10838TIP3 OH289087 5.504 4.998 12.904 -0.0573 -0.2950 0.2994 10838TIP3 H189088 5.582 5.035 12.861 -0.6505 2.3577 1.3187 10838TIP3 H289089 5.445 4.978 12.831 0.6595 -0.1209 -0.3524 10839TIP3 OH289090 3.708 1.620 12.466 0.7016 -0.0251 0.3766 10839TIP3 H189091 3.694 1.558 12.394 -0.3789 -1.5924 1.8602 10839TIP3 H289092 3.717 1.705 12.423 0.5210 -0.9669 -1.6276 10840TIP3 OH289093 7.163 3.310 2.261 -0.2543 -0.5651 0.1684 10840TIP3 H189094 7.169 3.218 2.236 0.8720 0.2122 -2.8102 10840TIP3 H289095 7.250 3.332 2.294 -0.6486 -0.6227 1.3053 10841TIP3 OH289096 5.662 6.758 3.021 0.2561 0.2411 0.1115 10841TIP3 H189097 5.573 6.748 2.988 0.5372 -0.5838 -0.4352 10841TIP3 H289098 5.706 6.677 2.996 1.8196 1.5598 -1.8026 10842TIP3 OH289099 8.446 0.630 4.093 -0.6477 0.7503 -0.1479 10842TIP3 H189100 8.453 0.575 4.015 0.0007 3.0607 -1.8559 10842TIP3 H289101 8.366 0.602 4.136 0.7536 -2.9825 0.4022 10843TIP3 OH289102 7.257 7.978 11.575 -0.7183 0.1797 -0.3037 10843TIP3 H189103 7.184 8.040 11.582 -0.8061 0.4052 -2.5278 10843TIP3 H289104 7.332 8.025 11.614 -1.2919 0.7456 0.1446 10844TIP3 OH289105 7.912 3.227 3.798 0.3016 -0.0130 0.0432 10844TIP3 H189106 7.878 3.158 3.855 0.8613 -0.5477 -0.2622 10844TIP3 H289107 7.883 3.308 3.839 1.5051 -0.3411 1.6266 10845TIP3 OH289108 4.222 11.883 9.390 -0.4899 -0.1043 -0.2751 10845TIP3 H189109 4.164 11.871 9.465 -1.2877 2.7601 -0.3416 10845TIP3 H289110 4.310 11.884 9.428 -0.7656 -0.2483 0.3807 10846TIP3 OH289111 11.779 5.553 1.619 0.1047 -0.0127 -0.5635 10846TIP3 H189112 11.700 5.514 1.581 0.2401 0.5256 -1.4186 10846TIP3 H289113 11.811 5.487 1.680 -2.3537 0.7116 1.7059 10847TIP3 OH289114 6.631 10.691 11.544 -0.6105 0.5311 -0.2255 10847TIP3 H189115 6.704 10.672 11.603 -0.4161 -1.4950 -1.0436 10847TIP3 H289116 6.640 10.785 11.524 0.8499 0.6607 0.8837 10848TIP3 OH289117 8.999 4.919 9.247 0.1907 -0.1606 -0.2182 10848TIP3 H189118 8.908 4.943 9.230 -0.3731 -0.8979 1.5349 10848TIP3 H289119 9.040 5.001 9.276 -0.2995 -0.1090 0.3541 10849TIP3 OH289120 8.409 4.295 3.076 0.2102 0.1853 -0.4333 10849TIP3 H189121 8.500 4.289 3.103 0.0697 0.2905 0.0937 10849TIP3 H289122 8.404 4.375 3.023 0.2606 0.6524 0.2507 10850TIP3 OH289123 7.848 6.203 12.740 -0.0526 -0.2620 0.6305 10850TIP3 H189124 7.803 6.188 12.657 -0.3752 -0.7633 0.8921 10850TIP3 H289125 7.922 6.143 12.738 -0.4113 -0.7197 0.9703 10851TIP3 OH289126 6.261 0.893 0.026 -0.1003 0.4267 -0.0766 10851TIP3 H189127 6.351 0.870 0.049 -0.1933 0.2703 0.1424 10851TIP3 H289128 6.238 0.964 0.086 0.1831 1.0879 -0.7500 10852TIP3 OH289129 4.211 7.487 10.463 -0.2004 -0.0713 0.9058 10852TIP3 H189130 4.210 7.417 10.528 0.8083 0.0575 1.0666 10852TIP3 H289131 4.255 7.560 10.507 0.6160 -0.0300 0.0418 10853TIP3 OH289132 1.287 3.419 3.680 0.0555 -0.2059 0.3447 10853TIP3 H189133 1.337 3.399 3.760 0.0817 0.9989 0.6444 10853TIP3 H289134 1.201 3.443 3.712 -0.7640 -2.2148 -0.1681 10854TIP3 OH289135 10.157 5.224 3.731 -0.3159 0.3655 0.2061 10854TIP3 H189136 10.119 5.157 3.789 -1.1993 0.9326 0.2976 10854TIP3 H289137 10.134 5.195 3.643 2.0289 -1.1298 -0.0067 10855TIP3 OH289138 1.986 8.426 0.616 0.4842 -0.4627 0.5494 10855TIP3 H189139 1.979 8.478 0.696 -0.6978 1.2836 -0.6084 10855TIP3 H289140 1.904 8.376 0.612 0.3625 -0.2388 0.2329 10856TIP3 OH289141 9.570 8.099 8.885 -0.5099 -0.3831 -0.4427 10856TIP3 H189142 9.643 8.077 8.827 -0.4883 0.7334 -0.8662 10856TIP3 H289143 9.595 8.182 8.925 -2.3275 1.0457 -2.0505 10857TIP3 OH289144 1.993 5.309 0.359 -0.7030 -0.2416 0.0509 10857TIP3 H189145 2.034 5.289 0.443 -0.9645 -1.2692 -0.0437 10857TIP3 H289146 1.997 5.226 0.311 -1.8058 -0.0422 -0.4124 10858TIP3 OH289147 0.142 10.150 0.488 -0.6906 -0.4855 -0.6125 10858TIP3 H189148 0.145 10.054 0.486 0.2053 -0.6662 2.9986 10858TIP3 H289149 0.229 10.176 0.519 -1.8480 1.2788 1.3760 10859TIP3 OH289150 4.214 2.566 1.263 -0.1736 -0.3164 -0.8904 10859TIP3 H189151 4.269 2.644 1.275 -4.4905 2.7602 2.5572 10859TIP3 H289152 4.148 2.593 1.200 -1.2720 -1.4390 -0.2669 10860TIP3 OH289153 4.831 1.978 8.204 0.4745 -0.3715 0.0632 10860TIP3 H189154 4.851 1.886 8.184 2.6275 0.2398 -0.8578 10860TIP3 H289155 4.784 2.009 8.127 -1.3069 -0.9486 0.8597 10861TIP3 OH289156 0.396 9.652 9.610 0.0081 -0.7891 -0.3749 10861TIP3 H189157 0.363 9.709 9.541 0.1025 -1.5400 -1.0533 10861TIP3 H289158 0.391 9.564 9.573 1.2886 -1.0775 0.0932 10862TIP3 OH289159 2.239 5.028 12.747 0.0193 0.0134 -0.1843 10862TIP3 H189160 2.261 5.090 12.678 2.8009 -0.7847 -0.1500 10862TIP3 H289161 2.312 5.035 12.809 -0.8119 -1.5472 1.0496 10863TIP3 OH289162 5.068 5.826 1.764 -0.2835 -0.8641 -0.1025 10863TIP3 H189163 5.096 5.897 1.706 -0.0621 1.2800 2.4111 10863TIP3 H289164 5.147 5.773 1.777 0.0399 -0.5059 -0.5865 10864TIP3 OH289165 10.041 2.352 0.176 0.4535 -0.4097 1.0262 10864TIP3 H189166 10.135 2.339 0.161 0.6849 2.0192 -0.1129 10864TIP3 H289167 10.033 2.363 0.271 1.8587 2.3226 0.9243 10865TIP3 OH289168 4.424 10.034 2.146 -0.7404 0.0050 0.0059 10865TIP3 H189169 4.513 10.035 2.181 -0.7235 0.1338 -0.0408 10865TIP3 H289170 4.405 9.942 2.130 -0.2037 0.0629 -1.0285 10866TIP3 OH289171 11.918 3.822 2.229 0.5771 0.3384 0.1654 10866TIP3 H189172 11.870 3.848 2.150 0.6436 0.4787 0.1712 10866TIP3 H289173 11.853 3.825 2.299 -0.3744 -2.9792 -0.3841 10867TIP3 OH289174 2.035 4.051 1.277 0.7996 0.1672 -0.1556 10867TIP3 H189175 1.999 3.983 1.219 0.7831 0.2806 -0.2783 10867TIP3 H289176 2.050 4.126 1.220 -0.1087 0.6004 0.1601 10868TIP3 OH289177 9.980 1.374 0.719 -0.1120 0.0214 -0.0768 10868TIP3 H189178 9.954 1.372 0.811 0.2626 -0.2377 0.0255 10868TIP3 H289179 10.024 1.459 0.708 -1.5341 0.7512 -0.4081 10869TIP3 OH289180 2.114 6.825 10.763 0.2072 0.5427 -0.4946 10869TIP3 H189181 2.040 6.835 10.703 0.3972 0.2766 -0.7744 10869TIP3 H289182 2.073 6.818 10.849 -0.0620 1.0022 -0.5779 10870TIP3 OH289183 6.409 8.838 9.370 0.1207 -0.2135 0.0017 10870TIP3 H189184 6.329 8.885 9.346 -1.4538 -2.6669 0.1444 10870TIP3 H289185 6.465 8.844 9.292 -0.0510 1.6779 -0.0381 10871TIP3 OH289186 0.347 9.794 4.530 -0.0245 -0.0143 -0.5388 10871TIP3 H189187 0.315 9.716 4.485 0.1458 -1.4542 1.7095 10871TIP3 H289188 0.346 9.771 4.623 0.0625 2.6647 0.2196 10872TIP3 OH289189 7.861 10.631 1.391 -0.0298 0.3945 0.5691 10872TIP3 H189190 7.882 10.595 1.305 -0.0325 -0.4315 0.9036 10872TIP3 H289191 7.940 10.619 1.443 0.5494 2.4053 0.2296 10873TIP3 OH289192 6.831 4.928 12.896 -0.2811 0.0987 0.0011 10873TIP3 H189193 6.751 4.882 12.873 -0.0829 -0.7400 0.9163 10873TIP3 H289194 6.802 5.002 12.949 -0.4983 0.1358 -0.1731 10874TIP3 OH289195 0.228 7.556 8.972 -0.1662 -0.0940 0.0666 10874TIP3 H189196 0.188 7.611 8.905 0.0433 0.3566 0.2996 10874TIP3 H289197 0.154 7.514 9.016 -0.2958 -0.4922 -0.5246 10875TIP3 OH289198 3.628 6.182 12.714 -0.3944 -0.0673 -0.2542 10875TIP3 H189199 3.554 6.242 12.714 1.0127 1.8243 1.8810 10875TIP3 H289200 3.651 6.173 12.621 -1.3952 1.7626 -0.7418 10876TIP3 OH289201 3.037 0.029 1.369 0.2678 -0.1171 -0.4939 10876TIP3 H189202 3.080 -0.056 1.356 0.1572 -0.1612 -0.5737 10876TIP3 H289203 3.046 0.045 1.463 1.7570 0.5766 -0.7305 10877TIP3 OH289204 2.167 1.269 10.388 -0.0468 0.6388 -0.0434 10877TIP3 H189205 2.248 1.318 10.401 1.8474 -1.7259 -1.8098 10877TIP3 H289206 2.176 1.193 10.445 -0.0849 -0.5515 -1.5328 10878TIP3 OH289207 7.343 0.329 5.326 -0.2823 0.2951 0.1610 10878TIP3 H189208 7.304 0.294 5.407 1.1516 -1.7049 0.0352 10878TIP3 H289209 7.305 0.277 5.256 0.8663 -0.1382 -0.1602 10879TIP3 OH289210 6.536 8.501 11.779 -0.5296 0.1188 0.0996 10879TIP3 H189211 6.469 8.437 11.757 -0.0945 -0.5535 0.6764 10879TIP3 H289212 6.564 8.477 11.868 1.3099 -0.3604 -0.5693 10880TIP3 OH289213 0.860 3.508 2.289 -0.3886 0.2741 -0.2693 10880TIP3 H189214 0.874 3.459 2.370 -2.7335 -0.1588 -0.0653 10880TIP3 H289215 0.788 3.567 2.309 -1.9100 -0.7329 -2.3488 10881TIP3 OH289216 5.011 1.877 9.346 0.4747 -0.4431 0.4657 10881TIP3 H189217 5.097 1.845 9.317 0.5400 -0.5352 0.7516 10881TIP3 H289218 4.954 1.800 9.340 0.5315 -0.5109 0.7471 10882TIP3 OH289219 6.690 6.024 8.199 -0.4513 -0.3059 0.7902 10882TIP3 H189220 6.645 6.092 8.148 -0.4265 0.6358 1.9547 10882TIP3 H289221 6.776 6.016 8.158 -0.4333 0.4210 0.6617 10883TIP3 OH289222 5.414 4.353 7.956 0.0599 0.1259 0.1870 10883TIP3 H189223 5.392 4.424 7.896 -0.3672 -0.6530 -0.5883 10883TIP3 H289224 5.343 4.352 8.020 -0.9663 -0.8288 -0.9195 10884TIP3 OH289225 3.404 1.869 1.943 -0.7326 0.0515 0.4639 10884TIP3 H189226 3.493 1.869 1.978 -0.6850 -1.5461 0.4419 10884TIP3 H289227 3.416 1.845 1.851 -1.2186 -0.9288 0.6440 10885TIP3 OH289228 8.584 7.798 4.089 1.0368 0.6160 0.0172 10885TIP3 H189229 8.507 7.822 4.037 1.0080 0.7750 0.1333 10885TIP3 H289230 8.606 7.877 4.138 0.1997 0.0736 1.3219 10886TIP3 OH289231 8.466 0.653 3.208 -0.7849 -0.2769 0.6043 10886TIP3 H189232 8.523 0.594 3.158 0.5931 0.3752 1.3540 10886TIP3 H289233 8.378 0.615 3.199 0.1672 -3.0322 1.8754 10887TIP3 OH289234 9.346 5.159 12.088 0.4092 -0.3385 0.6979 10887TIP3 H189235 9.321 5.155 11.995 0.7541 1.5162 0.4783 10887TIP3 H289236 9.435 5.123 12.090 0.5704 0.0156 0.2215 10888TIP3 OH289237 2.567 7.722 12.754 -0.3333 -0.7407 0.6883 10888TIP3 H189238 2.559 7.643 12.808 2.1534 -0.8938 0.9358 10888TIP3 H289239 2.653 7.758 12.776 -1.2767 1.9501 0.4103 10889TIP3 OH289240 9.254 5.547 0.647 -0.2701 -0.5751 0.2727 10889TIP3 H189241 9.236 5.453 0.650 -3.0804 -0.1709 -0.8749 10889TIP3 H289242 9.205 5.578 0.571 1.6679 1.6530 -0.1693 10890TIP3 OH289243 3.182 8.088 3.649 -0.0688 -0.0717 0.6648 10890TIP3 H189244 3.246 8.124 3.587 -0.3499 -1.0563 -0.2292 10890TIP3 H289245 3.186 8.147 3.724 0.6876 0.8404 -0.0567 10891TIP3 OH289246 2.595 5.882 1.711 0.2491 0.4354 0.0314 10891TIP3 H189247 2.603 5.928 1.794 0.5171 0.3521 0.0543 10891TIP3 H289248 2.527 5.929 1.663 -1.2485 -0.6136 1.0275 10892TIP3 OH289249 10.714 4.546 2.130 -0.4775 -0.8056 -0.2991 10892TIP3 H189250 10.704 4.601 2.052 1.6926 -2.2205 -1.7081 10892TIP3 H289251 10.739 4.607 2.199 -0.7934 0.3116 -1.1369 10893TIP3 OH289252 1.880 6.521 11.005 -0.4707 -0.1420 -0.2015 10893TIP3 H189253 1.832 6.604 10.998 -1.0555 -0.4679 -0.0907 10893TIP3 H289254 1.862 6.491 11.095 -2.3726 -1.6567 -1.0143 10894TIP3 OH289255 3.208 4.210 12.027 -0.4346 0.1525 -0.2697 10894TIP3 H189256 3.120 4.200 12.063 -0.8475 1.9656 -0.7043 10894TIP3 H289257 3.221 4.304 12.018 1.2423 -0.0971 -1.0040 10895TIP3 OH289258 5.861 4.342 3.139 0.1352 -0.5256 -0.3955 10895TIP3 H189259 5.852 4.273 3.205 2.1340 -0.7054 -0.2547 10895TIP3 H289260 5.875 4.295 3.057 0.0727 -0.2784 -0.5498 10896TIP3 OH289261 9.055 7.780 11.050 -0.2468 0.1110 0.1685 10896TIP3 H189262 9.074 7.873 11.064 -3.0225 0.4742 2.3657 10896TIP3 H289263 9.033 7.747 11.137 -0.4235 -2.3461 -0.7536 10897TIP3 OH289264 10.750 7.852 2.577 0.1587 -0.4743 0.2607 10897TIP3 H189265 10.845 7.855 2.565 0.3435 2.2550 1.6450 10897TIP3 H289266 10.715 7.899 2.502 -0.1364 -1.3986 -0.1988 10898TIP3 OH289267 10.119 0.152 10.066 -0.4516 0.2412 0.1373 10898TIP3 H189268 10.111 0.058 10.050 2.8733 -0.2454 0.5099 10898TIP3 H289269 10.203 0.175 10.027 -0.2916 2.6596 1.7324 10899TIP3 OH289270 5.579 2.530 0.554 -0.0899 -0.2252 -0.3404 10899TIP3 H189271 5.553 2.597 0.617 -0.7421 0.5928 -1.4408 10899TIP3 H289272 5.675 2.536 0.551 -0.1310 0.6192 -0.3636 10900TIP3 OH289273 11.256 5.103 2.124 -0.9222 -0.0330 -0.0500 10900TIP3 H189274 11.213 5.182 2.156 1.2564 2.0020 -1.7866 10900TIP3 H289275 11.341 5.103 2.168 0.3876 0.4454 -2.4065 10901TIP3 OH289276 6.229 3.138 12.076 -0.4971 -0.1166 -0.4783 10901TIP3 H189277 6.268 3.223 12.056 -1.0340 0.8836 2.3700 10901TIP3 H289278 6.210 3.100 11.990 2.4497 1.3030 -1.9058 10902TIP3 OH289279 10.896 4.387 3.939 0.8238 -0.0463 -0.5528 10902TIP3 H189280 10.802 4.372 3.942 1.0021 -1.5088 -1.4875 10902TIP3 H289281 10.921 4.400 4.031 0.1243 -2.5418 0.0730 10903TIP3 OH289282 4.734 1.659 10.341 0.2192 -0.0174 -0.0014 10903TIP3 H189283 4.774 1.600 10.277 1.1755 -0.4793 0.9961 10903TIP3 H289284 4.747 1.747 10.305 0.9824 -0.2523 -0.3099 10904TIP3 OH289285 10.086 1.708 0.461 0.2872 -0.0986 -0.0218 10904TIP3 H189286 10.114 1.738 0.375 -1.0839 -1.2579 -0.9146 10904TIP3 H289287 9.999 1.669 0.447 -0.2318 0.1895 1.9813 10905TIP3 OH289288 10.063 0.055 5.096 -0.2873 0.1583 0.2924 10905TIP3 H189289 10.071 0.144 5.130 -0.9994 0.7662 -1.0628 10905TIP3 H289290 10.148 0.037 5.056 -0.4546 0.5883 -0.2548 10906TIP3 OH289291 9.659 10.755 12.627 -0.2644 -0.0910 -1.0768 10906TIP3 H189292 9.696 10.668 12.615 0.6019 0.0567 0.2597 10906TIP3 H289293 9.565 10.742 12.627 -0.2658 -0.6305 -3.5557 10907TIP3 OH289294 4.358 3.829 11.931 -0.0869 -0.3710 -0.1529 10907TIP3 H189295 4.282 3.829 11.990 -1.0348 -0.4151 -1.3248 10907TIP3 H289296 4.398 3.914 11.943 -0.8594 0.0032 -0.1604 10908TIP3 OH289297 2.424 11.904 10.208 -0.0200 0.0729 0.0979 10908TIP3 H189298 2.357 11.882 10.273 -2.8841 2.2757 -1.8690 10908TIP3 H289299 2.403 11.849 10.132 -0.8421 2.0273 -1.1745 10909TIP3 OH289300 8.114 8.732 3.728 -0.8569 0.4469 0.4941 10909TIP3 H189301 8.081 8.692 3.809 0.3198 -0.7988 0.3990 10909TIP3 H289302 8.067 8.687 3.658 -1.7550 1.4091 0.4610 10910TIP3 OH289303 10.941 3.321 3.252 0.1518 -0.3700 0.1221 10910TIP3 H189304 11.036 3.329 3.243 0.1143 -1.2955 -1.4869 10910TIP3 H289305 10.929 3.286 3.340 1.1696 1.2953 0.9815 10911TIP3 OH289306 5.415 0.559 9.619 0.4987 0.6084 0.4203 10911TIP3 H189307 5.470 0.621 9.570 -1.1841 0.8883 -1.1840 10911TIP3 H289308 5.478 0.504 9.666 2.0957 2.1710 0.2293 10912TIP3 OH289309 3.602 7.929 4.716 0.2712 0.0510 -0.1283 10912TIP3 H189310 3.542 7.988 4.670 -0.9879 1.4741 3.0499 10912TIP3 H289311 3.685 7.977 4.721 0.0623 0.3920 0.0814 10913TIP3 OH289312 2.722 0.564 8.895 -0.2194 -0.2604 -0.6129 10913TIP3 H189313 2.646 0.618 8.917 -0.3655 -0.0307 -1.6576 10913TIP3 H289314 2.795 0.626 8.893 0.1629 -0.6036 1.1716 10914TIP3 OH289315 10.284 4.355 8.758 0.1657 0.0428 0.2021 10914TIP3 H189316 10.252 4.399 8.679 2.6303 0.3168 -0.7647 10914TIP3 H289317 10.251 4.407 8.831 0.4144 1.6736 -0.7992 10915TIP3 OH289318 4.366 2.240 10.693 -0.5949 -0.4760 -0.1297 10915TIP3 H189319 4.321 2.199 10.767 1.5178 1.0742 2.2019 10915TIP3 H289320 4.398 2.167 10.640 1.5344 -1.9590 2.9040 10916TIP3 OH289321 3.165 5.535 0.018 0.3735 -0.0450 -0.1390 10916TIP3 H189322 3.186 5.461 0.076 1.8326 1.4144 1.3265 10916TIP3 H289323 3.101 5.587 0.067 0.7711 0.6235 -0.3119 10917TIP3 OH289324 6.531 9.346 3.545 0.0387 0.0745 0.8070 10917TIP3 H189325 6.602 9.303 3.593 2.4351 2.2914 -0.4938 10917TIP3 H289326 6.561 9.347 3.454 -1.7972 0.8416 0.1751 10918TIP3 OH289327 4.838 2.553 9.915 -0.0067 0.1652 0.2721 10918TIP3 H189328 4.850 2.520 9.827 1.3245 -1.0530 0.8687 10918TIP3 H289329 4.834 2.475 9.970 2.4319 0.8941 1.6382 10919TIP3 OH289330 3.439 7.995 8.569 -0.2090 1.0994 0.3116 10919TIP3 H189331 3.430 7.904 8.540 0.9129 0.6784 1.1761 10919TIP3 H289332 3.518 8.026 8.524 -1.9918 2.5319 -2.0202 10920TIP3 OH289333 11.148 9.199 2.022 -0.5807 -0.3034 0.1851 10920TIP3 H189334 11.062 9.199 2.064 0.2462 0.1259 1.9940 10920TIP3 H289335 11.166 9.107 2.005 -1.0801 -0.4626 0.4932 10921TIP3 OH289336 5.935 0.725 8.884 0.2797 0.3545 -0.4548 10921TIP3 H189337 5.839 0.733 8.883 -0.1728 -2.4024 2.4181 10921TIP3 H289338 5.964 0.787 8.950 0.0451 -0.9788 0.9518 10922TIP3 OH289339 6.682 1.782 1.774 -0.1411 0.2396 -0.1046 10922TIP3 H189340 6.593 1.774 1.739 0.1750 0.7903 -1.0777 10922TIP3 H289341 6.719 1.694 1.765 -0.3194 0.1978 -0.4684 10923TIP3 OH289342 4.100 7.261 1.040 -0.4504 -0.3299 0.1947 10923TIP3 H189343 4.092 7.266 1.135 -0.6844 -0.6497 0.1962 10923TIP3 H289344 4.030 7.200 1.014 -0.4487 -0.1690 -0.1882 10924TIP3 OH289345 6.525 3.425 8.566 0.4392 -1.1145 0.0999 10924TIP3 H189346 6.440 3.444 8.525 0.9238 0.1522 -0.3727 10924TIP3 H289347 6.505 3.362 8.635 -0.9700 -0.4582 0.3284 10925TIP3 OH289348 3.075 10.129 8.364 0.1817 0.1822 0.2528 10925TIP3 H189349 3.099 10.068 8.294 -2.3550 0.3418 -0.8971 10925TIP3 H289350 3.137 10.201 8.355 -0.7195 0.7657 -2.7370 10926TIP3 OH289351 7.305 8.414 1.708 -0.1361 0.0723 0.5985 10926TIP3 H189352 7.394 8.442 1.732 -0.0797 0.9215 -0.4916 10926TIP3 H289353 7.316 8.364 1.627 -0.5715 -0.5736 0.9274 10927TIP3 OH289354 3.601 0.470 10.462 -0.2396 -0.7723 -0.2680 10927TIP3 H189355 3.650 0.468 10.380 -2.9040 -1.1921 -1.9910 10927TIP3 H289356 3.555 0.386 10.464 -0.6325 -0.5369 1.3830 10928TIP3 OH289357 2.939 11.097 11.826 0.4170 -0.1421 -0.6293 10928TIP3 H189358 2.853 11.063 11.803 0.4420 -1.5723 1.2000 10928TIP3 H289359 2.977 11.031 11.884 1.3453 2.0275 1.4016 10929TIP3 OH289360 3.369 2.156 9.472 0.4483 0.3468 0.2636 10929TIP3 H189361 3.375 2.249 9.492 -0.4887 0.2985 0.8561 10929TIP3 H289362 3.372 2.151 9.377 0.1807 1.0204 0.2158 10930TIP3 OH289363 4.642 1.848 9.557 -0.3013 -0.0978 -0.2358 10930TIP3 H189364 4.588 1.821 9.482 -0.8470 -1.4743 0.6044 10930TIP3 H289365 4.619 1.940 9.572 -1.5575 -0.3317 -0.6248 10931TIP3 OH289366 0.540 10.412 10.932 -0.3067 -0.0955 0.5049 10931TIP3 H189367 0.476 10.482 10.921 -0.0099 0.1078 0.0082 10931TIP3 H289368 0.565 10.388 10.842 2.5487 1.9156 0.6142 10932TIP3 OH289369 10.231 3.975 2.521 0.1621 -0.0033 -0.1548 10932TIP3 H189370 10.190 4.052 2.482 2.9640 1.4037 -0.5827 10932TIP3 H289371 10.299 4.010 2.579 1.6085 -2.1107 -0.4300 10933TIP3 OH289372 7.397 9.722 9.165 -0.5491 0.0280 0.1158 10933TIP3 H189373 7.443 9.801 9.196 0.0695 -0.3239 0.1213 10933TIP3 H289374 7.437 9.703 9.080 0.1537 -0.9547 0.6438 10934TIP3 OH289375 0.383 0.155 10.492 0.1789 -0.1641 0.4449 10934TIP3 H189376 0.341 0.214 10.555 0.0635 -0.8048 0.9806 10934TIP3 H289377 0.476 0.176 10.498 0.5419 -1.9273 2.7501 10935TIP3 OH289378 8.622 3.422 2.849 0.3290 -0.0132 -0.0624 10935TIP3 H189379 8.546 3.480 2.856 -0.5777 -1.1547 -0.1493 10935TIP3 H289380 8.697 3.479 2.867 -0.3455 1.6030 -1.9990 10936TIP3 OH289381 7.637 10.328 10.318 0.0116 0.0976 0.2675 10936TIP3 H189382 7.590 10.403 10.282 0.6346 0.8806 1.0504 10936TIP3 H289383 7.605 10.253 10.267 -0.3202 0.9404 -0.8043 10937TIP3 OH289384 8.714 1.422 12.136 -0.0980 0.0989 0.2766 10937TIP3 H189385 8.713 1.348 12.197 0.4504 0.2456 0.4625 10937TIP3 H289386 8.735 1.498 12.190 -3.4884 0.9375 0.6648 10938TIP3 OH289387 1.929 4.424 1.730 -0.2568 0.3523 -0.5883 10938TIP3 H189388 1.984 4.441 1.806 -0.8990 0.9006 -0.2345 10938TIP3 H289389 1.845 4.396 1.767 -0.9230 1.6509 -1.0438 10939TIP3 OH289390 5.028 3.341 9.285 -0.1019 0.6271 -0.0329 10939TIP3 H189391 4.994 3.396 9.356 0.0595 1.5384 -0.6465 10939TIP3 H289392 5.023 3.397 9.207 1.7644 0.3995 -0.3528 10940TIP3 OH289393 6.244 2.019 1.886 0.1167 0.3148 0.0819 10940TIP3 H189394 6.152 2.000 1.870 0.4137 0.3887 -1.9699 10940TIP3 H289395 6.279 2.043 1.801 2.0199 0.4277 0.8391 10941TIP3 OH289396 11.320 2.913 2.007 -0.0190 0.8848 0.5558 10941TIP3 H189397 11.225 2.923 2.008 -0.3457 -0.8459 -2.2345 10941TIP3 H289398 11.338 2.861 1.928 3.3574 2.3858 0.1461 10942TIP3 OH289399 6.192 10.945 11.520 -0.5793 0.7893 0.1204 10942TIP3 H189400 6.218 10.853 11.511 -1.5946 0.3479 1.3706 10942TIP3 H289401 6.138 10.962 11.442 -1.7412 -0.1988 0.6652 10943TIP3 OH289402 8.913 3.562 8.780 -0.4602 -0.4588 -0.6030 10943TIP3 H189403 8.870 3.626 8.724 -2.3885 -0.7264 0.4918 10943TIP3 H289404 8.896 3.478 8.737 -1.8172 -0.6495 0.2560 10944TIP3 OH289405 7.368 2.814 10.548 -0.0215 -0.0581 0.2147 10944TIP3 H189406 7.323 2.786 10.628 1.0329 -0.7264 0.5945 10944TIP3 H289407 7.441 2.868 10.580 0.3582 -0.2631 -0.2979 10945TIP3 OH289408 3.114 6.640 12.066 0.5187 -0.0213 -0.1982 10945TIP3 H189409 3.146 6.730 12.073 0.6326 -0.1835 4.4558 10945TIP3 H289410 3.192 6.586 12.077 0.0294 -0.5822 0.6500 10946TIP3 OH289411 11.751 9.894 11.354 0.3298 -0.3074 0.0329 10946TIP3 H189412 11.720 9.983 11.371 0.9888 -0.0338 -0.1281 10946TIP3 H289413 11.801 9.902 11.272 -1.6563 -1.3189 -1.3415 10947TIP3 OH289414 3.081 4.006 5.175 0.3026 0.6116 0.0781 10947TIP3 H189415 3.117 4.095 5.169 0.1065 0.6030 -2.3737 10947TIP3 H289416 3.046 3.989 5.088 -0.6327 -1.4945 0.8055 10948TIP3 OH289417 2.890 8.728 1.107 0.0171 0.2268 0.2597 10948TIP3 H189418 2.886 8.632 1.100 0.2620 0.1518 1.1302 10948TIP3 H289419 2.968 8.746 1.159 -0.0457 0.9057 0.1304 10949TIP3 OH289420 1.151 5.927 4.233 -0.1174 -0.1853 -0.4148 10949TIP3 H189421 1.159 6.022 4.239 -0.2842 -0.2077 0.3326 10949TIP3 H289422 1.105 5.903 4.313 -0.4023 -0.8590 -0.7779 10950TIP3 OH289423 5.015 7.763 3.763 -0.1329 0.2404 -0.2150 10950TIP3 H189424 5.104 7.729 3.755 -0.2350 -0.0988 0.0643 10950TIP3 H289425 5.004 7.779 3.857 0.1951 1.8165 -0.4213 10951TIP3 OH289426 3.764 10.811 9.479 0.5885 -0.1875 -0.1943 10951TIP3 H189427 3.804 10.820 9.565 -1.2209 -0.4767 0.7205 10951TIP3 H289428 3.780 10.720 9.454 -1.7230 -1.1264 1.3991 10952TIP3 OH289429 6.465 6.811 8.762 0.5324 0.3581 0.1024 10952TIP3 H189430 6.457 6.778 8.852 0.2045 0.1916 0.0155 10952TIP3 H289431 6.552 6.851 8.758 0.6675 0.1007 0.4075 10953TIP3 OH289432 5.887 3.575 8.831 -0.0245 -0.8205 -0.1374 10953TIP3 H189433 5.848 3.662 8.821 -1.7053 -1.6922 -1.9224 10953TIP3 H289434 5.980 3.588 8.816 0.1703 1.0424 2.1843 10954TIP3 OH289435 1.642 10.403 1.756 -0.1011 0.3376 -0.0463 10954TIP3 H189436 1.558 10.429 1.794 0.8244 4.5727 -0.3868 10954TIP3 H289437 1.629 10.409 1.661 0.3100 0.0049 -0.1280 10955TIP3 OH289438 9.784 3.489 3.247 0.2326 -0.1256 0.0937 10955TIP3 H189439 9.693 3.461 3.261 -0.3913 2.2006 1.2799 10955TIP3 H289440 9.782 3.532 3.162 0.2787 -0.3008 0.0045 10956TIP3 OH289441 1.009 9.446 5.152 -0.1758 -0.1163 -0.5207 10956TIP3 H189442 0.923 9.467 5.188 0.3586 1.5525 -0.1014 10956TIP3 H289443 1.026 9.356 5.179 -0.2810 0.6747 2.4929 10957TIP3 OH289444 7.420 9.503 10.626 0.2309 -0.1379 -0.7865 10957TIP3 H189445 7.395 9.471 10.713 1.6577 0.8177 0.0108 10957TIP3 H289446 7.464 9.429 10.585 -0.0876 -0.4633 -0.5515 10958TIP3 OH289447 1.261 2.080 0.955 0.1657 -0.6302 -0.0212 10958TIP3 H189448 1.272 2.057 0.863 1.1735 0.5761 -0.2282 10958TIP3 H289449 1.166 2.077 0.969 -0.0039 -0.7563 -1.1109 10959TIP3 OH289450 4.074 1.426 12.267 -0.1116 0.0364 -0.8293 10959TIP3 H189451 4.053 1.442 12.359 0.1987 0.2233 -0.7874 10959TIP3 H289452 4.165 1.454 12.258 0.0694 -0.5915 -1.0394 10960TIP3 OH289453 2.084 7.262 10.062 0.7449 0.5620 0.0170 10960TIP3 H189454 2.146 7.190 10.048 0.3935 0.2117 0.2306 10960TIP3 H289455 2.117 7.306 10.140 -0.2840 -0.7458 1.2467 10961TIP3 OH289456 1.194 1.471 2.212 0.1104 -0.6960 -0.0639 10961TIP3 H189457 1.264 1.511 2.263 -0.3140 2.7010 -1.8419 10961TIP3 H289458 1.116 1.478 2.267 0.4046 -0.7802 0.3649 10962TIP3 OH289459 1.475 8.861 3.396 -0.3659 0.4675 0.0651 10962TIP3 H189460 1.511 8.885 3.481 -1.4693 -0.0826 0.7201 10962TIP3 H289461 1.521 8.782 3.371 1.5096 1.7932 -0.9206 10963TIP3 OH289462 0.058 9.703 9.334 0.2194 0.0670 0.2728 10963TIP3 H189463 0.124 9.736 9.394 0.8092 -2.1664 0.9602 10963TIP3 H289464 0.107 9.666 9.261 -0.3701 0.2803 -0.2418 10964TIP3 OH289465 10.492 10.197 11.018 -0.7092 0.5713 -0.1862 10964TIP3 H189466 10.479 10.168 10.927 1.6603 0.9036 -0.6848 10964TIP3 H289467 10.555 10.135 11.054 -1.4540 0.5879 1.1983 10965TIP3 OH289468 8.099 9.975 9.097 -0.3136 0.2215 0.1455 10965TIP3 H189469 8.192 9.961 9.078 -0.3062 -0.3841 0.6044 10965TIP3 H289470 8.055 9.901 9.055 -0.5025 0.0516 0.6350 10966TIP3 OH289471 10.595 3.618 1.952 0.3509 -0.1207 -0.0820 10966TIP3 H189472 10.644 3.686 1.905 -0.4209 -0.1715 -0.9834 10966TIP3 H289473 10.531 3.666 2.004 0.3103 -0.1247 -0.1282 10967TIP3 OH289474 6.947 2.728 9.375 -0.6855 0.1005 0.0767 10967TIP3 H189475 6.941 2.796 9.442 1.8983 -0.3637 0.9058 10967TIP3 H289476 6.980 2.651 9.422 0.3866 -0.5005 -1.5639 10968TIP3 OH289477 0.413 0.828 2.503 -0.0650 0.9908 0.3158 10968TIP3 H189478 0.319 0.841 2.513 -0.0214 1.6770 -0.1299 10968TIP3 H289479 0.428 0.831 2.409 0.4510 1.2583 0.4030 10969TIP3 OH289480 0.891 7.037 10.880 0.6333 -0.4646 -0.5469 10969TIP3 H189481 0.949 7.081 10.942 -0.0190 1.5645 -1.2881 10969TIP3 H289482 0.934 6.953 10.861 1.5354 -0.5245 1.5373 10970TIP3 OH289483 6.897 9.682 1.913 -0.0811 0.1759 -1.0577 10970TIP3 H189484 6.923 9.701 2.003 1.4541 -0.3306 -1.3537 10970TIP3 H289485 6.899 9.768 1.870 -0.4801 0.3717 -0.6897 10971TIP3 OH289486 9.035 3.011 0.660 -0.0530 -0.4262 -0.2593 10971TIP3 H189487 8.950 2.973 0.639 0.4262 -0.8251 -1.5341 10971TIP3 H289488 9.021 3.106 0.654 -0.4131 -0.4877 -0.4024 10972TIP3 OH289489 5.987 9.603 11.217 0.1041 0.0944 -0.4816 10972TIP3 H189490 6.044 9.534 11.184 1.2968 -0.2349 1.9644 10972TIP3 H289491 5.956 9.570 11.301 -1.8164 1.2885 -0.6665 10973TIP3 OH289492 7.442 5.544 10.535 0.3283 -0.3695 0.3372 10973TIP3 H189493 7.497 5.578 10.607 0.8609 -2.3016 0.9037 10973TIP3 H289494 7.368 5.504 10.579 -0.4706 0.3299 -0.3381 10974TIP3 OH289495 8.744 5.597 3.598 -0.9077 0.1074 -1.1550 10974TIP3 H189496 8.731 5.635 3.684 -0.3725 -0.2664 -0.9017 10974TIP3 H289497 8.673 5.533 3.589 -0.8366 -0.0072 -0.9008 10975TIP3 OH289498 1.249 6.291 11.913 0.8670 0.6862 0.1613 10975TIP3 H189499 1.157 6.291 11.937 0.6670 1.9933 -0.5157 10975TIP3 H289500 1.296 6.279 11.996 0.1101 0.5821 0.5782 10976TIP3 OH289501 2.113 6.827 9.792 0.1007 0.4210 0.0663 10976TIP3 H189502 2.090 6.734 9.787 -0.5091 0.3642 2.5478 10976TIP3 H289503 2.206 6.828 9.812 -0.0692 0.3141 0.8683 10977TIP3 OH289504 8.955 7.702 4.283 0.5217 -0.1839 0.1458 10977TIP3 H189505 8.863 7.694 4.308 0.4326 0.4078 0.0139 10977TIP3 H289506 9.003 7.679 4.362 0.2445 1.0879 0.7065 10978TIP3 OH289507 5.504 4.543 0.024 0.3913 0.3618 -0.2028 10978TIP3 H189508 5.522 4.467 -0.031 1.3558 -0.9039 1.7404 10978TIP3 H289509 5.410 4.558 0.015 -0.0850 -1.9356 0.3660 10979TIP3 OH289510 10.426 6.849 12.029 -0.0715 0.5729 -0.5357 10979TIP3 H189511 10.333 6.864 12.048 0.3255 1.7662 0.6683 10979TIP3 H289512 10.446 6.911 11.959 -0.1769 0.2682 -0.8430 10980TIP3 OH289513 0.138 4.405 9.273 0.2821 -0.5606 0.0461 10980TIP3 H189514 0.168 4.316 9.295 -0.0668 -0.9670 -1.0393 10980TIP3 H289515 0.051 4.392 9.235 -0.6204 0.4486 1.6475 10981TIP3 OH289516 2.704 4.001 0.545 0.1117 0.0363 0.0004 10981TIP3 H189517 2.643 4.067 0.511 -0.1050 0.9859 2.0655 10981TIP3 H289518 2.649 3.943 0.598 0.6246 -0.6503 -0.2088 10982TIP3 OH289519 5.786 4.500 3.420 0.1156 0.6583 0.1030 10982TIP3 H189520 5.844 4.538 3.485 2.4584 1.3894 -2.2572 10982TIP3 H289521 5.826 4.415 3.399 0.3591 1.1579 -1.5457 10983TIP3 OH289522 2.646 0.088 10.958 -0.4703 -0.7159 0.0579 10983TIP3 H189523 2.735 0.119 10.974 -0.8956 0.5115 0.1936 10983TIP3 H289524 2.615 0.141 10.884 -1.6009 -0.0087 0.9897 10984TIP3 OH289525 0.912 3.977 3.188 0.0914 -0.2428 -0.0043 10984TIP3 H189526 0.921 4.019 3.102 0.2698 -1.3069 -0.5222 10984TIP3 H289527 0.852 3.904 3.173 -0.2885 -0.1249 0.8960 10985TIP3 OH289528 2.231 9.347 9.196 0.0429 0.2534 0.2940 10985TIP3 H189529 2.275 9.320 9.277 -0.6158 1.7001 1.1781 10985TIP3 H289530 2.280 9.304 9.126 1.2120 -0.2836 1.4107 10986TIP3 OH289531 3.087 8.107 10.854 -0.1608 -0.2155 0.2204 10986TIP3 H189532 3.068 8.018 10.825 -4.1615 1.3970 -3.0471 10986TIP3 H289533 3.027 8.123 10.926 0.3284 -0.0337 0.5967 10987TIP3 OH289534 7.374 1.574 2.860 0.7888 -0.0240 -0.5238 10987TIP3 H189535 7.361 1.654 2.810 -1.3719 0.7815 1.1737 10987TIP3 H289536 7.307 1.514 2.828 -0.4928 0.4332 1.1937 10988TIP3 OH289537 10.569 3.210 2.314 -0.0222 0.0329 0.3032 10988TIP3 H189538 10.501 3.144 2.320 -2.1689 2.1423 0.5765 10988TIP3 H289539 10.574 3.248 2.401 1.3117 0.1366 0.2058 10989TIP3 OH289540 3.095 4.508 9.014 0.2257 0.5430 0.1166 10989TIP3 H189541 3.080 4.419 9.048 2.0240 0.0115 -0.3930 10989TIP3 H289542 3.109 4.562 9.091 -0.0883 0.2321 0.3950 10990TIP3 OH289543 0.131 2.043 9.345 -0.3302 -0.1551 0.0449 10990TIP3 H189544 0.115 2.129 9.304 -0.1809 0.2751 0.8697 10990TIP3 H289545 0.051 1.993 9.325 -0.9730 0.6023 0.6306 10991TIP3 OH289546 8.587 0.054 11.942 0.0032 0.5922 -0.0693 10991TIP3 H189547 8.550 0.029 12.026 -0.0709 -1.7290 -0.7300 10991TIP3 H289548 8.681 0.039 11.950 -0.0163 0.2507 -0.4145 10992TIP3 OH289549 1.322 0.786 9.398 -0.7091 0.2032 0.1814 10992TIP3 H189550 1.235 0.772 9.435 -0.2007 -0.1909 1.2688 10992TIP3 H289551 1.375 0.819 9.471 0.2547 -0.3394 -0.2489 10993TIP3 OH289552 2.218 1.341 12.828 0.9290 -0.2053 -0.3147 10993TIP3 H189553 2.306 1.378 12.827 2.0559 -2.6217 1.2608 10993TIP3 H289554 2.191 1.347 12.919 1.0479 -2.8781 -0.0466 10994TIP3 OH289555 2.665 8.563 10.170 -0.4787 -0.8232 0.0167 10994TIP3 H189556 2.577 8.525 10.182 -0.5400 -0.3879 1.0501 10994TIP3 H289557 2.721 8.487 10.154 -1.0561 -1.0975 -0.7953 10995TIP3 OH289558 1.256 6.488 1.455 -0.2257 0.0422 0.4012 10995TIP3 H189559 1.318 6.556 1.482 0.4548 -1.0757 1.8192 10995TIP3 H289560 1.309 6.409 1.445 -1.0879 -0.4440 -0.6056 10996TIP3 OH289561 0.749 2.340 3.334 0.6936 -0.3043 -0.6520 10996TIP3 H189562 0.804 2.399 3.385 -1.0703 1.2795 -0.4787 10996TIP3 H289563 0.699 2.291 3.400 0.1252 0.0436 -0.8176 10997TIP3 OH289564 2.500 2.051 11.481 -0.3629 -0.1824 -0.2006 10997TIP3 H189565 2.436 2.054 11.410 0.0312 1.6830 -0.5228 10997TIP3 H289566 2.447 2.050 11.561 -0.8959 2.6766 -0.4147 10998TIP3 OH289567 9.173 9.787 1.111 -0.3679 0.4571 0.2138 10998TIP3 H189568 9.087 9.752 1.091 -0.6144 1.2174 -0.0699 10998TIP3 H289569 9.163 9.882 1.106 0.3771 0.5696 0.6149 10999TIP3 OH289570 7.364 8.754 9.676 -0.0231 -0.2863 -0.4406 10999TIP3 H189571 7.335 8.691 9.610 -2.9901 -0.3985 0.8295 10999TIP3 H289572 7.419 8.702 9.736 -2.3203 -1.7681 0.5308 11000TIP3 OH289573 10.924 8.577 4.115 -0.0222 -0.4670 0.1861 11000TIP3 H189574 10.871 8.625 4.051 0.9256 0.8115 0.3218 11000TIP3 H289575 10.971 8.512 4.063 -2.2590 -2.1920 0.1647 11001TIP3 OH289576 3.205 1.868 0.495 0.1712 -0.0601 -0.1036 11001TIP3 H189577 3.131 1.912 0.536 0.9693 1.5024 -0.2588 11001TIP3 H289578 3.252 1.827 0.567 1.2825 2.2411 0.5753 11002TIP3 OH289579 4.852 1.632 12.117 0.2904 -0.0225 0.4757 11002TIP3 H189580 4.890 1.611 12.031 0.1837 -0.6632 0.5806 11002TIP3 H289581 4.763 1.597 12.113 -1.1120 3.2506 -0.5346 11003TIP3 OH289582 8.091 3.505 3.553 -0.2096 -0.2896 -0.4449 11003TIP3 H189583 8.104 3.415 3.582 1.9567 0.1357 0.0812 11003TIP3 H289584 8.069 3.498 3.461 -0.6215 -1.3773 -0.2746 11004TIP3 OH289585 6.714 11.728 10.562 0.2234 -0.3202 0.1690 11004TIP3 H189586 6.735 11.634 10.561 -1.8636 -0.8180 -0.8234 11004TIP3 H289587 6.647 11.736 10.629 -2.0720 -0.1734 -2.0211 11005TIP3 OH289588 7.427 1.072 2.244 -0.1435 -0.0509 -0.1045 11005TIP3 H189589 7.352 1.063 2.185 0.3646 -1.9074 -0.5254 11005TIP3 H289590 7.472 0.988 2.238 2.0893 1.0738 -0.0059 11006TIP3 OH289591 1.247 0.776 11.999 -0.7365 0.3206 0.5497 11006TIP3 H189592 1.198 0.766 11.918 0.4001 0.5258 -0.1861 11006TIP3 H289593 1.326 0.723 11.986 -1.6166 -1.6645 2.4826 11007TIP3 OH289594 9.624 2.281 2.338 0.0594 -0.1897 0.0535 11007TIP3 H189595 9.605 2.333 2.416 0.7221 0.4753 -0.2232 11007TIP3 H289596 9.537 2.253 2.307 -0.3301 0.8845 0.1161 11008TIP3 OH289597 9.806 4.645 1.606 -0.5061 -0.1465 0.3012 11008TIP3 H189598 9.800 4.688 1.691 -0.3831 0.5694 -0.0439 11008TIP3 H289599 9.800 4.551 1.626 0.2315 -0.0190 1.1577 11009TIP3 OH289600 8.714 1.882 1.153 -0.0223 0.2936 0.3461 11009TIP3 H189601 8.653 1.925 1.213 0.9807 0.0615 1.5741 11009TIP3 H289602 8.801 1.907 1.185 0.5497 -0.9254 -0.1963 11010TIP3 OH289603 5.634 10.718 9.318 0.0586 -0.2830 -0.9135 11010TIP3 H189604 5.666 10.643 9.269 0.0821 -1.0641 0.2661 11010TIP3 H289605 5.668 10.706 9.406 -0.1807 0.9667 -0.6287 11011TIP3 OH289606 8.363 0.714 3.698 0.5759 0.1823 0.5602 11011TIP3 H189607 8.389 0.756 3.617 -1.0164 2.6515 1.1965 11011TIP3 H289608 8.445 0.691 3.741 1.4952 0.9287 -0.7294 11012TIP3 OH289609 10.439 10.707 12.166 -0.1386 -0.1045 0.1962 11012TIP3 H189610 10.433 10.688 12.260 -1.9927 2.4717 0.6894 11012TIP3 H289611 10.424 10.801 12.159 0.2864 -0.1596 -2.6944 11013TIP3 OH289612 8.032 2.933 10.921 0.7240 0.4045 -0.1123 11013TIP3 H189613 7.974 3.003 10.950 -0.6483 -0.9996 0.7037 11013TIP3 H289614 8.034 2.942 10.825 -0.5000 0.7514 -0.1186 11014TIP3 OH289615 10.343 2.834 2.448 -0.0698 -0.2776 0.2709 11014TIP3 H189616 10.388 2.802 2.370 2.0919 1.9421 0.5106 11014TIP3 H289617 10.362 2.768 2.515 -1.8443 -2.1403 -0.8972 11015TIP3 OH289618 7.212 2.311 2.633 -0.3024 -0.1905 -0.0325 11015TIP3 H189619 7.261 2.378 2.586 -0.1515 -1.4169 -1.7265 11015TIP3 H289620 7.167 2.262 2.564 -0.2084 -1.9758 1.1198 11016TIP3 OH289621 3.252 8.740 8.427 0.0078 0.3962 -0.0829 11016TIP3 H189622 3.296 8.819 8.458 -1.3208 1.1802 -0.1172 11016TIP3 H289623 3.181 8.773 8.371 -0.3553 -0.8322 -0.3701 11017TIP3 OH289624 4.479 9.197 3.671 -0.4794 0.0957 0.0962 11017TIP3 H189625 4.567 9.230 3.688 -0.2298 -1.0306 1.1357 11017TIP3 H289626 4.448 9.248 3.596 1.4515 -0.1945 -0.9650 11018TIP3 OH289627 10.266 1.596 0.648 0.1405 -0.2781 0.7481 11018TIP3 H189628 10.207 1.650 0.597 1.1201 0.2804 0.1801 11018TIP3 H289629 10.324 1.555 0.583 -0.7643 -2.2950 1.1151 11019TIP3 OH289630 5.375 1.925 10.598 0.5274 -0.9928 0.4081 11019TIP3 H189631 5.297 1.869 10.596 1.4546 -2.3497 -1.9138 11019TIP3 H289632 5.401 1.932 10.507 2.0536 1.0370 0.9368 11020TIP3 OH289633 11.406 2.247 1.572 0.3292 0.2407 0.1570 11020TIP3 H189634 11.412 2.168 1.518 -2.6499 0.4064 -0.5845 11020TIP3 H289635 11.402 2.319 1.509 -0.6254 0.6563 0.6846 11021TIP3 OH289636 6.717 1.072 9.569 -0.1645 0.3884 -0.1075 11021TIP3 H189637 6.657 1.138 9.602 0.1650 -0.2905 2.0139 11021TIP3 H289638 6.804 1.108 9.585 0.0284 -0.6038 1.3365 11022TIP3 OH289639 0.487 3.224 12.723 0.7665 0.6144 -0.5181 11022TIP3 H189640 0.469 3.309 12.764 -0.1977 0.1919 -0.0162 11022TIP3 H289641 0.582 3.222 12.711 0.8060 1.7213 -0.4529 11023TIP3 OH289642 9.178 5.788 2.921 0.2177 0.0979 0.3836 11023TIP3 H189643 9.195 5.768 3.013 1.4319 0.8169 0.3385 11023TIP3 H289644 9.227 5.722 2.873 -0.2936 -0.1838 0.2371 11024TIP3 OH289645 10.307 1.752 3.852 0.1649 0.0847 -0.3358 11024TIP3 H189646 10.350 1.685 3.904 0.3085 0.5960 0.2189 11024TIP3 H289647 10.312 1.831 3.905 -0.9263 0.3008 -0.5211 11025TIP3 OH289648 10.340 3.697 1.586 -0.6605 0.3929 -0.2018 11025TIP3 H189649 10.362 3.694 1.493 0.0435 1.2537 -0.0720 11025TIP3 H289650 10.274 3.766 1.593 1.8909 2.9196 0.4047 11026TIP3 OH289651 4.044 9.158 10.919 0.0304 -0.2535 0.3496 11026TIP3 H189652 4.130 9.176 10.958 0.7411 1.5842 -1.8633 11026TIP3 H289653 4.004 9.093 10.978 3.5995 -2.5333 0.5682 11027TIP3 OH289654 4.231 5.338 10.525 0.2250 -0.4658 -0.0433 11027TIP3 H189655 4.144 5.334 10.485 -1.5323 1.2181 3.2045 11027TIP3 H289656 4.246 5.431 10.542 1.5196 -0.9273 1.6877 11028TIP3 OH289657 6.673 4.901 11.767 -0.3064 0.3922 -0.1119 11028TIP3 H189658 6.759 4.861 11.753 0.9449 3.0735 -0.9098 11028TIP3 H289659 6.674 4.926 11.860 -0.9660 -1.0391 0.3098 11029TIP3 OH289660 1.869 7.482 12.128 -0.0605 0.0727 0.6902 11029TIP3 H189661 1.811 7.462 12.055 -0.0577 -0.2847 0.7810 11029TIP3 H289662 1.943 7.528 12.089 -0.4741 0.6603 0.5952 11030TIP3 OH289663 -0.012 11.513 3.990 -0.0276 0.0069 0.0998 11030TIP3 H189664 0.058 11.532 4.053 0.1717 -0.2819 -0.0272 11030TIP3 H289665 0.028 11.528 3.904 -0.2600 0.2763 0.0387 11031TIP3 OH289666 4.087 0.306 4.523 0.5245 -0.1533 -0.2088 11031TIP3 H189667 4.001 0.316 4.482 0.0477 -3.0345 -0.0954 11031TIP3 H289668 4.141 0.264 4.456 1.2047 -0.3204 0.4250 11032TIP3 OH289669 7.581 4.658 1.442 0.5595 -0.1469 -0.4795 11032TIP3 H189670 7.551 4.720 1.376 1.7571 0.3760 -0.5665 11032TIP3 H289671 7.663 4.696 1.474 0.1604 -0.5426 1.0887 11033TIP3 OH289672 7.408 7.372 3.218 0.4443 0.9637 -0.3392 11033TIP3 H189673 7.352 7.417 3.155 -2.6688 -1.8192 0.1810 11033TIP3 H289674 7.392 7.279 3.203 3.0610 0.0567 1.6177 11034TIP3 OH289675 10.395 10.826 0.713 0.1151 -0.0099 -0.5990 11034TIP3 H189676 10.323 10.889 0.727 1.3362 1.1957 0.5130 11034TIP3 H289677 10.359 10.742 0.741 -0.4596 0.7971 1.2317 11035TIP3 OH289678 1.202 9.439 1.373 -0.0305 0.6965 0.4005 11035TIP3 H189679 1.201 9.397 1.287 -0.6753 0.1517 0.6673 11035TIP3 H289680 1.109 9.452 1.394 0.0825 4.2304 -0.6253 11036TIP3 OH289681 9.586 3.074 10.772 -0.0604 0.2421 0.2235 11036TIP3 H189682 9.494 3.092 10.752 0.1447 1.2293 0.1293 11036TIP3 H289683 9.596 3.099 10.863 0.7072 2.6635 -0.4495 11037TIP3 OH289684 5.058 2.660 12.980 -0.7345 -0.0946 -0.2834 11037TIP3 H189685 4.985 2.675 12.919 -0.3271 -1.8174 -1.2751 11037TIP3 H289686 5.063 2.564 12.987 0.0053 0.0487 1.5473 11038TIP3 OH289687 4.940 5.466 12.649 0.0003 0.4407 0.0149 11038TIP3 H189688 4.866 5.433 12.598 -1.2509 1.2939 1.2202 11038TIP3 H289689 5.017 5.442 12.597 -1.0141 -1.5589 -0.6732 11039TIP3 OH289690 0.908 11.556 9.043 0.2079 0.2164 -0.4409 11039TIP3 H189691 0.813 11.557 9.053 0.1126 -0.3915 -1.1998 11039TIP3 H289692 0.941 11.600 9.121 -0.6290 -1.0364 0.6526 11040TIP3 OH289693 5.324 1.708 11.936 -0.1174 -0.3955 -0.7071 11040TIP3 H189694 5.257 1.777 11.940 0.2860 -0.0267 -0.1263 11040TIP3 H289695 5.337 1.693 11.843 -0.2173 0.3169 -0.8408 11041TIP3 OH289696 6.062 2.328 2.063 -0.3787 0.7743 0.2155 11041TIP3 H189697 6.098 2.242 2.042 0.5418 1.0315 0.6824 11041TIP3 H289698 6.086 2.343 2.155 -0.0208 1.7714 -0.0276 11042TIP3 OH289699 11.010 0.249 2.958 -0.2198 0.2607 0.4742 11042TIP3 H189700 10.965 0.228 3.039 -0.8749 -0.1424 0.0173 11042TIP3 H289701 11.085 0.303 2.985 -0.7937 0.6731 1.2683 11043TIP3 OH289702 2.564 7.528 3.892 0.0429 -0.8600 -0.2724 11043TIP3 H189703 2.560 7.453 3.832 2.3174 -0.5816 -0.8789 11043TIP3 H289704 2.520 7.498 3.971 -0.6115 -2.2210 -1.1166 11044TIP3 OH289705 1.264 7.181 10.579 -0.3215 0.0232 0.0831 11044TIP3 H189706 1.192 7.238 10.552 0.0842 1.6304 2.1431 11044TIP3 H289707 1.229 7.130 10.652 0.6704 1.1572 1.4213 11045TIP3 OH289708 2.923 0.452 2.231 0.2615 -0.4849 -0.0344 11045TIP3 H189709 2.868 0.392 2.182 1.3711 -0.9162 -0.7832 11045TIP3 H289710 3.011 0.413 2.228 1.2724 1.6688 -1.5323 11046TIP3 OH289711 3.435 7.653 9.644 -0.6534 -0.0395 0.0414 11046TIP3 H189712 3.494 7.719 9.681 -0.7069 0.2539 -0.3831 11046TIP3 H289713 3.383 7.702 9.580 1.0908 -0.9662 -2.2410 11047TIP3 OH289714 5.994 4.639 1.141 0.2387 0.3019 0.8525 11047TIP3 H189715 5.964 4.627 1.230 -1.1232 0.9909 0.5117 11047TIP3 H289716 5.917 4.626 1.086 1.1493 -0.6042 -0.2765 11048TIP3 OH289717 1.348 4.031 2.088 -0.6768 -0.4335 -0.0584 11048TIP3 H189718 1.284 3.996 2.150 0.4979 -0.3813 1.2311 11048TIP3 H289719 1.429 3.985 2.110 0.2257 1.0349 -0.2230 11049TIP3 OH289720 10.341 8.638 11.550 0.1340 0.4275 0.6409 11049TIP3 H189721 10.387 8.563 11.512 0.1018 1.5138 -1.8034 11049TIP3 H289722 10.262 8.602 11.588 0.4515 -0.8621 0.1204 11050TIP3 OH289723 5.598 1.333 2.708 -0.4087 -0.0747 0.7591 11050TIP3 H189724 5.619 1.248 2.669 -1.5043 -1.1145 2.3376 11050TIP3 H289725 5.623 1.323 2.800 0.3879 1.6825 0.7665 11051TIP3 OH289726 7.395 10.254 12.913 -0.0091 -0.5070 -0.1319 11051TIP3 H189727 7.422 10.304 12.990 -1.9768 -0.0779 0.3448 11051TIP3 H289728 7.476 10.217 12.879 1.0815 0.3266 1.4075 11052TIP3 OH289729 1.066 11.559 8.831 -0.3953 -0.7837 0.0684 11052TIP3 H189730 1.079 11.653 8.820 -0.2741 -0.7024 0.8134 11052TIP3 H289731 1.003 11.552 8.903 -0.0308 -1.2710 0.3484 11053TIP3 OH289732 3.689 6.165 2.902 0.5054 0.5324 -0.2869 11053TIP3 H189733 3.734 6.115 2.833 -0.4475 -1.0532 0.1795 11053TIP3 H289734 3.621 6.213 2.857 1.5116 1.5490 -0.7641 11054TIP3 OH289735 6.674 2.636 9.249 -0.2804 0.2500 0.5627 11054TIP3 H189736 6.631 2.721 9.238 -0.5404 0.0481 -0.0409 11054TIP3 H289737 6.760 2.647 9.209 -0.6052 0.0060 -0.2219 11055TIP3 OH289738 3.163 4.613 9.753 -0.1879 -0.4863 0.2591 11055TIP3 H189739 3.169 4.694 9.702 0.9484 -0.4653 0.3894 11055TIP3 H289740 3.069 4.597 9.763 -0.4420 -0.3948 -1.6506 11056TIP3 OH289741 10.539 2.516 9.628 -0.5294 -0.3841 0.3368 11056TIP3 H189742 10.621 2.470 9.611 -0.9211 -0.5549 -1.2465 11056TIP3 H289743 10.473 2.465 9.580 -1.2621 0.7743 0.0865 11057TIP3 OH289744 0.596 9.668 0.788 0.2209 -0.0855 -0.2175 11057TIP3 H189745 0.526 9.734 0.788 -0.6738 -0.9937 0.3632 11057TIP3 H289746 0.673 9.714 0.755 -0.7919 0.7899 -1.4546 11058TIP3 OH289747 1.069 2.216 3.875 0.0605 0.3818 -0.3372 11058TIP3 H189748 1.038 2.280 3.939 0.1571 1.3536 -1.2213 11058TIP3 H289749 0.995 2.205 3.814 -0.8193 -2.1226 1.0422 11059TIP3 OH289750 2.050 11.705 12.916 0.2423 0.4909 -0.0626 11059TIP3 H189751 2.111 11.708 12.842 -0.1967 -0.4197 -0.4771 11059TIP3 H289752 1.969 11.742 12.881 -0.2172 -0.7108 -0.2961 11060TIP3 OH289753 3.480 2.375 11.575 0.3818 1.1238 0.7942 11060TIP3 H189754 3.526 2.394 11.493 0.6437 -0.1971 0.6142 11060TIP3 H289755 3.389 2.395 11.556 -0.0118 -1.6322 -0.7338 11061TIP3 OH289756 10.960 11.305 1.658 -0.4629 0.2799 -0.8595 11061TIP3 H189757 10.944 11.391 1.695 -1.7139 0.5748 -1.9959 11061TIP3 H289758 10.972 11.321 1.564 -0.8069 -0.7794 -1.1048 11062TIP3 OH289759 0.051 7.663 2.450 -0.3345 -0.0119 -0.0835 11062TIP3 H189760 0.086 7.736 2.398 0.1319 -0.0676 0.1478 11062TIP3 H289761 -0.038 7.652 2.418 0.9219 -2.2838 -3.3444 11063TIP3 OH289762 7.166 1.603 11.805 0.2734 0.4161 -0.2767 11063TIP3 H189763 7.153 1.655 11.884 0.4599 0.0573 -0.0048 11063TIP3 H289764 7.259 1.614 11.784 1.0689 -2.0507 1.4368 11064TIP3 OH289765 2.280 1.612 10.984 0.2842 0.0947 0.8156 11064TIP3 H189766 2.359 1.585 10.938 1.3740 1.0493 2.0695 11064TIP3 H289767 2.233 1.530 11.001 1.3121 -0.5464 0.6291 11065TIP3 OH289768 4.358 4.859 2.252 -0.3355 -0.2819 0.5088 11065TIP3 H189769 4.432 4.898 2.299 0.2740 -0.0140 -0.6351 11065TIP3 H289770 4.363 4.766 2.272 -0.0991 -0.1668 0.9959 11066TIP3 OH289771 9.882 7.694 1.710 0.0252 0.3367 -0.0773 11066TIP3 H189772 9.879 7.754 1.784 -0.7290 -0.1311 0.2750 11066TIP3 H289773 9.974 7.670 1.702 0.3976 1.7772 -0.4223 11067TIP3 OH289774 1.192 0.675 13.015 -0.1075 0.1153 0.9163 11067TIP3 H189775 1.259 0.743 13.005 -0.5233 0.3535 -0.4047 11067TIP3 H289776 1.230 0.598 12.973 -1.2648 0.6933 -1.2945 11068TIP3 OH289777 11.765 1.210 2.649 0.0867 0.6253 -0.5267 11068TIP3 H189778 11.847 1.259 2.644 0.0919 0.5605 -1.1821 11068TIP3 H289779 11.791 1.119 2.662 0.0607 0.8621 1.4676 11069TIP3 OH289780 2.020 9.881 12.385 0.1879 -0.2607 -0.3803 11069TIP3 H189781 1.959 9.931 12.438 0.2986 -0.1043 -0.4015 11069TIP3 H289782 1.973 9.866 12.302 -0.3623 -1.3288 0.0998 11070TIP3 OH289783 10.183 2.952 10.187 -0.1354 -0.2378 0.5708 11070TIP3 H189784 10.215 3.039 10.208 2.4379 -1.1373 0.7665 11070TIP3 H289785 10.197 2.943 10.092 -0.5330 -0.3893 0.5228 11071TIP3 OH289786 6.392 7.185 4.614 -0.4165 -0.0499 -0.3629 11071TIP3 H189787 6.479 7.196 4.577 0.5206 -1.4008 1.3187 11071TIP3 H289788 6.400 7.213 4.705 -2.0752 0.9605 -0.4667 11072TIP3 OH289789 7.981 1.100 9.462 0.1140 0.8669 0.3978 11072TIP3 H189790 8.028 1.061 9.536 1.0352 0.7765 -0.2208 11072TIP3 H289791 7.970 1.192 9.486 0.1312 0.7703 0.7822 11073TIP3 OH289792 6.883 11.349 0.633 0.2502 -0.2613 -0.4469 11073TIP3 H189793 6.921 11.409 0.697 1.0586 -1.9066 0.7042 11073TIP3 H289794 6.792 11.376 0.624 -0.0242 -0.2708 1.7953 11074TIP3 OH289795 2.888 7.893 10.618 -0.0131 -0.3794 -0.0392 11074TIP3 H189796 2.952 7.896 10.690 -0.2316 0.0340 0.1427 11074TIP3 H289797 2.819 7.835 10.649 -0.7794 0.8587 0.6629 11075TIP3 OH289798 10.994 10.519 10.086 0.3203 -0.3701 0.7565 11075TIP3 H189799 10.978 10.612 10.102 0.1270 -0.1623 -0.5550 11075TIP3 H289800 11.010 10.483 10.174 -2.7817 0.2533 1.6861 11076TIP3 OH289801 4.942 10.786 1.069 0.1705 0.0443 -0.5358 11076TIP3 H189802 4.912 10.809 1.158 -1.5538 -0.9160 -0.8158 11076TIP3 H289803 5.015 10.845 1.052 0.3472 0.4461 1.4150 11077TIP3 OH289804 3.868 7.391 9.332 0.2750 0.3216 -0.2379 11077TIP3 H189805 3.871 7.454 9.404 2.3616 0.5078 -0.4106 11077TIP3 H289806 3.841 7.309 9.373 -0.4990 0.8558 0.3653 11078TIP3 OH289807 11.486 2.879 0.568 0.2092 0.4851 0.3841 11078TIP3 H189808 11.552 2.847 0.630 0.0542 1.8051 1.2930 11078TIP3 H289809 11.490 2.818 0.495 0.7480 -0.8516 1.4783 11079TIP3 OH289810 6.956 2.642 4.275 -0.4573 0.1794 0.0624 11079TIP3 H189811 7.021 2.572 4.290 -1.0213 -0.5926 -0.9731 11079TIP3 H289812 6.876 2.609 4.316 -0.8345 0.0290 -0.7870 11080TIP3 OH289813 8.314 2.834 12.820 -0.0592 -0.3141 -0.3760 11080TIP3 H189814 8.363 2.915 12.833 -0.9888 0.4694 -1.5167 11080TIP3 H289815 8.336 2.807 12.730 1.0994 -1.9473 0.3531 11081TIP3 OH289816 8.829 9.235 4.184 -0.7244 0.8178 -0.1696 11081TIP3 H189817 8.771 9.305 4.215 1.1442 3.2758 -1.8231 11081TIP3 H289818 8.908 9.244 4.238 -0.4274 0.0097 -0.4538 11082TIP3 OH289819 4.102 11.282 9.036 0.5253 0.4958 -0.9482 11082TIP3 H189820 4.106 11.309 9.128 1.5831 -1.1550 -0.4533 11082TIP3 H289821 4.024 11.226 9.032 1.2167 -0.5105 -0.7081 11083TIP3 OH289822 3.942 3.580 2.222 -0.1589 0.3170 0.3656 11083TIP3 H189823 4.006 3.527 2.269 -1.0302 -0.2851 0.9056 11083TIP3 H289824 3.916 3.648 2.284 2.0404 2.4041 -0.7911 11084TIP3 OH289825 9.633 6.064 1.092 -0.2095 0.0568 -0.2308 11084TIP3 H189826 9.583 6.021 1.022 0.5956 0.1577 -0.8797 11084TIP3 H289827 9.644 5.996 1.158 0.4086 -0.5256 -0.9171 11085TIP3 OH289828 4.447 0.215 7.708 -0.4686 0.1850 0.1318 11085TIP3 H189829 4.393 0.187 7.782 -0.0531 -1.2857 -0.1081 11085TIP3 H289830 4.522 0.156 7.708 1.0208 1.9684 0.2530 11086TIP3 OH289831 1.397 4.558 12.180 -0.4494 -0.6983 -0.0961 11086TIP3 H189832 1.335 4.583 12.111 -1.1153 -0.2703 0.6493 11086TIP3 H289833 1.483 4.580 12.143 -0.6779 -1.7262 -1.3260 11087TIP3 OH289834 0.668 9.012 8.692 -0.1481 0.6192 0.1696 11087TIP3 H189835 0.633 9.067 8.763 -1.3734 -0.4157 0.4152 11087TIP3 H289836 0.595 9.003 8.631 -0.2374 -1.2997 0.4958 11088TIP3 OH289837 0.994 3.343 0.029 0.6138 0.3053 -0.1124 11088TIP3 H189838 0.923 3.290 0.066 -0.3680 0.8999 -1.0577 11088TIP3 H289839 1.021 3.400 0.100 0.4250 -0.2143 0.3865 11089TIP3 OH289840 2.513 9.883 1.094 -0.0224 -0.2991 0.1665 11089TIP3 H189841 2.423 9.901 1.123 0.1558 -0.9471 1.1557 11089TIP3 H289842 2.531 9.951 1.029 -1.0488 0.1495 0.3300 11090TIP3 OH289843 6.662 0.443 2.283 -0.4538 -0.0492 -0.5112 11090TIP3 H189844 6.711 0.479 2.357 1.3278 -2.0541 -0.6370 11090TIP3 H289845 6.682 0.502 2.210 -1.9993 1.7725 0.4315 11091TIP3 OH289846 2.545 0.424 4.702 0.0385 0.1242 0.0119 11091TIP3 H189847 2.603 0.496 4.726 0.6568 -0.0993 -0.7731 11091TIP3 H289848 2.491 0.410 4.779 -0.7035 2.0062 -0.1326 11092TIP3 OH289849 3.228 7.497 0.991 0.0393 0.4972 -0.0517 11092TIP3 H189850 3.201 7.582 0.957 -1.1961 0.2788 0.3673 11092TIP3 H289851 3.148 7.457 1.025 0.6907 -0.6209 0.2291 11093TIP3 OH289852 6.116 4.727 9.967 0.7154 0.0087 -0.0481 11093TIP3 H189853 6.033 4.751 9.926 0.4319 0.4135 0.7208 11093TIP3 H289854 6.113 4.632 9.974 1.5566 -0.2589 -2.5379 11094TIP3 OH289855 11.559 6.243 8.256 -0.6367 0.2206 -0.3649 11094TIP3 H189856 11.580 6.244 8.349 0.9140 -1.4680 -0.6458 11094TIP3 H289857 11.500 6.169 8.245 0.3907 -0.5562 -0.9062 11095TIP3 OH289858 10.977 7.703 8.699 -0.3366 -0.3176 0.2159 11095TIP3 H189859 10.885 7.728 8.712 -0.5457 -0.2068 -1.2923 11095TIP3 H289860 10.993 7.718 8.606 1.8873 1.8180 0.8574 11096TIP3 OH289861 3.954 7.926 12.019 0.5298 -0.0289 0.6161 11096TIP3 H189862 4.008 7.991 12.064 1.1031 -1.2227 1.7084 11096TIP3 H289863 3.993 7.919 11.931 1.1752 0.2606 0.8750 11097TIP3 OH289864 9.182 8.455 9.066 -0.1003 -0.1519 0.0963 11097TIP3 H189865 9.270 8.420 9.074 0.5999 1.3989 -0.3008 11097TIP3 H289866 9.160 8.444 8.973 -0.5236 -0.9771 0.2929 11098TIP3 OH289867 10.767 9.458 10.375 0.1729 -0.3609 -0.2031 11098TIP3 H189868 10.780 9.512 10.297 -2.2185 -1.1444 -1.2480 11098TIP3 H289869 10.802 9.511 10.447 0.6229 1.2588 -1.5399 11099TIP3 OH289870 5.169 6.684 12.819 -0.3309 -0.3107 0.1482 11099TIP3 H189871 5.112 6.760 12.826 0.0522 0.1384 -1.2616 11099TIP3 H289872 5.110 6.613 12.793 -0.7878 -0.6798 2.0152 11100TIP3 OH289873 3.250 9.190 9.335 0.2160 -0.1755 0.3999 11100TIP3 H189874 3.173 9.224 9.380 1.5486 -0.8763 3.5097 11100TIP3 H289875 3.219 9.112 9.289 -0.8807 -0.7881 2.0729 11101TIP3 OH289876 10.062 10.258 2.177 0.5766 0.5005 0.0194 11101TIP3 H189877 10.076 10.222 2.265 -1.2156 -0.1893 0.0579 11101TIP3 H289878 10.104 10.344 2.180 0.7785 0.3830 1.4705 11102TIP3 OH289879 7.191 4.904 10.917 0.0516 0.4038 0.5032 11102TIP3 H189880 7.104 4.923 10.883 -0.2510 -2.8238 -0.7928 11102TIP3 H289881 7.176 4.880 11.009 -0.1238 1.5942 0.8105 11103TIP3 OH289882 7.021 11.529 9.607 -0.6278 -0.1293 0.4284 11103TIP3 H189883 7.092 11.468 9.589 -0.4391 0.4629 -0.9818 11103TIP3 H289884 7.011 11.528 9.702 1.8668 0.4234 0.7595 11104TIP3 OH289885 11.053 11.857 11.769 0.6303 0.0086 0.6070 11104TIP3 H189886 11.083 11.781 11.820 3.9707 0.0330 -1.0133 11104TIP3 H289887 11.046 11.928 11.832 0.4507 -0.9420 1.6822 11105TIP3 OH289888 9.790 7.596 2.935 -0.2040 0.8325 0.5421 11105TIP3 H189889 9.760 7.522 2.988 0.7793 -0.1493 -0.2226 11105TIP3 H289890 9.767 7.572 2.845 0.2246 1.4081 0.2698 11106TIP3 OH289891 11.434 7.916 3.133 0.2516 -0.1620 -0.5583 11106TIP3 H189892 11.381 7.937 3.210 -1.3122 2.0801 -2.0922 11106TIP3 H289893 11.519 7.957 3.150 -0.2071 0.6466 -0.1401 11107TIP3 OH289894 8.186 9.511 8.745 0.6868 -0.0670 0.5207 11107TIP3 H189895 8.241 9.589 8.751 0.4316 0.0425 1.9297 11107TIP3 H289896 8.181 9.479 8.836 -1.1230 -0.3760 0.3406 11108TIP3 OH289897 11.113 10.086 8.405 0.6383 -0.3621 0.4545 11108TIP3 H189898 11.062 10.020 8.359 -0.1654 0.3257 0.3305 11108TIP3 H289899 11.178 10.037 8.454 0.5060 -1.2002 -0.1893 11109TIP3 OH289900 7.221 10.321 10.585 0.3827 0.0022 -0.0828 11109TIP3 H189901 7.179 10.312 10.671 1.7134 -0.3169 0.5518 11109TIP3 H289902 7.156 10.368 10.532 -0.6464 -0.2016 0.9535 11110TIP3 OH289903 5.422 1.196 8.824 0.1591 0.2022 0.0490 11110TIP3 H189904 5.379 1.119 8.786 -1.0691 0.1347 1.4984 11110TIP3 H289905 5.460 1.241 8.748 -0.3413 -1.0440 -0.9984 11111TIP3 OH289906 11.465 6.808 0.897 0.2811 -1.1514 0.4044 11111TIP3 H189907 11.418 6.877 0.851 1.5521 0.1202 0.9347 11111TIP3 H289908 11.397 6.755 0.938 -0.7101 0.2287 0.5992 11112TIP3 OH289909 11.540 10.601 2.541 0.2397 0.9020 0.2731 11112TIP3 H189910 11.498 10.555 2.468 -0.1609 0.9442 0.4739 11112TIP3 H289911 11.566 10.685 2.504 -0.3624 1.1006 0.2918 11113TIP3 OH289912 2.348 5.828 0.326 -0.0025 0.6830 0.2008 11113TIP3 H189913 2.285 5.896 0.301 1.5946 2.2834 0.3455 11113TIP3 H289914 2.336 5.819 0.421 -1.4130 -0.5545 -0.0512 11114TIP3 OH289915 8.407 1.294 7.645 -0.1972 -0.1430 -0.2672 11114TIP3 H189916 8.330 1.329 7.599 -2.4097 -1.7018 1.9565 11114TIP3 H289917 8.412 1.348 7.724 0.6121 -0.4780 -0.0900 11115TIP3 OH289918 9.769 6.206 1.984 0.2817 0.0524 -0.0964 11115TIP3 H189919 9.856 6.167 1.981 0.1870 -0.1952 0.3044 11115TIP3 H289920 9.719 6.158 1.918 0.2136 -0.3877 0.2727 11116TIP3 OH289921 1.777 11.039 1.448 -0.2028 0.5234 0.6083 11116TIP3 H189922 1.765 11.131 1.428 0.2199 0.5921 0.6571 11116TIP3 H289923 1.764 11.032 1.542 -0.2980 0.5193 0.5955 11117TIP3 OH289924 8.021 0.089 9.884 0.4020 0.3127 -0.2555 11117TIP3 H189925 8.091 0.144 9.921 -0.1477 0.0692 1.2033 11117TIP3 H289926 7.941 0.124 9.923 0.0350 -1.4720 0.6646 11118TIP3 OH289927 4.167 10.979 9.449 0.0399 -0.4837 0.5792 11118TIP3 H189928 4.200 10.941 9.531 1.3151 1.1061 0.8360 11118TIP3 H289929 4.222 10.940 9.381 0.3956 -0.2029 0.7013 11119TIP3 OH289930 0.298 1.805 10.092 0.4049 -0.5924 -1.2989 11119TIP3 H189931 0.247 1.877 10.129 1.1624 -0.2385 -0.9129 11119TIP3 H289932 0.237 1.730 10.092 0.0366 -0.3069 -0.3922 11120TIP3 OH289933 3.543 1.776 4.587 -0.5795 0.1344 0.0252 11120TIP3 H189934 3.499 1.845 4.636 -0.3576 0.8482 -0.7479 11120TIP3 H289935 3.615 1.821 4.541 0.5274 -0.8746 0.7071 11121TIP3 OH289936 0.016 11.058 12.947 -0.4107 -0.5126 -0.3415 11121TIP3 H189937 0.033 11.054 12.853 -0.0826 0.5523 -0.3412 11121TIP3 H289938 0.101 11.078 12.986 -0.5855 -0.7357 0.1615 11122TIP3 OH289939 2.546 7.109 2.598 0.0010 -0.2322 -0.2759 11122TIP3 H189940 2.566 7.094 2.690 -1.6569 2.2640 0.5891 11122TIP3 H289941 2.456 7.079 2.587 -0.3833 0.9590 -0.6150 11123TIP3 OH289942 7.272 2.529 0.336 0.1462 0.6496 -0.1071 11123TIP3 H189943 7.280 2.452 0.392 2.5723 1.5348 0.9188 11123TIP3 H289944 7.317 2.505 0.255 1.4936 1.1393 0.4624 11124TIP3 OH289945 5.355 3.284 1.736 -0.6467 -0.2783 0.1736 11124TIP3 H189946 5.299 3.355 1.767 -2.0990 -0.6636 -1.4426 11124TIP3 H289947 5.376 3.234 1.814 -2.0917 0.2149 0.9002 11125TIP3 OH289948 11.391 9.081 12.993 0.1142 0.1623 0.3667 11125TIP3 H189949 11.440 9.140 13.050 -0.8936 0.3215 1.0920 11125TIP3 H289950 11.448 9.005 12.982 0.2486 0.0467 1.7380 11126TIP3 OH289951 2.819 9.605 9.554 0.1526 -0.1694 -0.0175 11126TIP3 H189952 2.779 9.691 9.565 -0.4685 -0.5948 1.2886 11126TIP3 H289953 2.856 9.607 9.466 -1.7280 0.6437 -0.8399 11127TIP3 OH289954 7.998 3.144 12.323 -0.6130 -0.0260 0.4913 11127TIP3 H189955 8.034 3.118 12.239 0.0385 -2.4368 1.4388 11127TIP3 H289956 8.074 3.167 12.376 -1.0651 2.4128 0.2382 11128TIP3 OH289957 4.843 8.494 9.862 0.3852 0.1181 0.2141 11128TIP3 H189958 4.766 8.552 9.867 0.0309 -0.3236 -0.0506 11128TIP3 H289959 4.813 8.411 9.898 0.5891 -0.2112 -0.3655 11129TIP3 OH289960 9.664 8.576 10.581 0.3111 -0.6905 0.0125 11129TIP3 H189961 9.610 8.524 10.641 0.4188 0.2738 0.9708 11129TIP3 H289962 9.753 8.548 10.599 0.2238 -1.5283 -0.8230 11130TIP3 OH289963 10.366 11.648 11.209 -0.0446 -0.2623 0.2306 11130TIP3 H189964 10.417 11.709 11.157 -0.4055 -1.6274 -1.8501 11130TIP3 H289965 10.420 11.632 11.286 1.1091 0.8681 -0.3046 11131TIP3 OH289966 10.116 2.138 2.394 0.3992 0.0342 -0.3295 11131TIP3 H189967 10.075 2.139 2.481 -0.4304 -0.0395 -0.7057 11131TIP3 H289968 10.044 2.159 2.334 1.2218 1.2986 -0.9015 11132TIP3 OH289969 8.947 2.937 3.755 -0.7970 0.1103 -0.0241 11132TIP3 H189970 8.932 2.969 3.844 -1.4340 -3.1591 1.1846 11132TIP3 H289971 8.860 2.932 3.716 -1.4060 -3.9704 1.3987 11133TIP3 OH289972 1.909 10.742 12.878 -0.3237 -0.0874 -0.2904 11133TIP3 H189973 1.963 10.795 12.937 -0.5193 1.4423 -1.4249 11133TIP3 H289974 1.822 10.745 12.916 -0.1876 -0.1995 0.0349 11134TIP3 OH289975 6.813 3.810 0.052 0.0930 -0.7911 0.0443 11134TIP3 H189976 6.824 3.850 0.139 2.5611 -2.0602 0.4006 11134TIP3 H289977 6.782 3.882 -0.003 -1.2184 0.1279 1.8508 11135TIP3 OH289978 5.039 8.951 0.573 -0.3389 -0.1041 -0.1832 11135TIP3 H189979 5.095 8.915 0.641 0.2284 0.9766 -0.0589 11135TIP3 H289980 5.088 9.026 0.538 -1.6943 0.8715 -0.0617 11136TIP3 OH289981 4.084 9.853 12.210 0.4416 0.6086 -0.0209 11136TIP3 H189982 4.048 9.794 12.144 -2.0986 2.0105 -0.0181 11136TIP3 H289983 4.155 9.898 12.165 0.0842 0.0781 -1.1497 11137TIP3 OH289984 5.528 8.801 9.675 0.2894 -0.4832 0.3347 11137TIP3 H189985 5.529 8.897 9.685 0.7891 -0.3559 -0.8285 11137TIP3 H289986 5.618 8.778 9.654 0.3197 -1.3083 1.2941 11138TIP3 OH289987 0.266 11.144 3.707 0.8861 0.8933 -0.1672 11138TIP3 H189988 0.191 11.090 3.682 -0.3275 2.5978 -0.4048 11138TIP3 H289989 0.230 11.233 3.711 2.5899 1.5658 1.0856 11139TIP3 OH289990 7.399 3.404 3.990 -0.3782 0.2490 -0.5822 11139TIP3 H189991 7.364 3.368 3.909 -0.0465 1.3862 -1.2541 11139TIP3 H289992 7.323 3.409 4.049 -0.6865 -0.2864 -0.9339 11140TIP3 OH289993 11.117 4.569 10.225 0.0562 -0.3923 0.0028 11140TIP3 H189994 11.067 4.515 10.286 -1.3547 0.4928 -0.3180 11140TIP3 H289995 11.157 4.636 10.280 -1.6917 0.7609 -0.0201 11141TIP3 OH289996 3.278 6.491 2.524 0.1906 -0.7075 0.2888 11141TIP3 H189997 3.317 6.411 2.487 2.8766 0.7468 -0.2594 11141TIP3 H289998 3.282 6.555 2.453 -0.5402 0.3689 1.1852 11142TIP3 OH289999 2.555 7.807 1.989 -0.0649 0.2540 0.4090 11142TIP3 H190000 2.611 7.861 2.045 0.5447 -0.1482 0.2093 11142TIP3 H290001 2.526 7.736 2.046 -0.3747 0.4666 0.5146 11143TIP3 OH290002 3.446 11.350 2.634 0.1219 -0.5144 -0.2304 11143TIP3 H190003 3.351 11.337 2.643 0.4174 -3.6255 -0.6403 11143TIP3 H290004 3.460 11.354 2.540 0.4040 0.0996 -0.1644 11144TIP3 OH290005 8.516 11.703 1.320 -0.0576 0.0080 0.2799 11144TIP3 H190006 8.483 11.759 1.249 0.3123 1.2209 1.0336 11144TIP3 H290007 8.611 11.706 1.311 -0.0384 -1.2435 -0.1989 11145TIP3 OH290008 1.702 11.203 10.415 0.0324 -0.3787 -0.0039 11145TIP3 H190009 1.726 11.220 10.506 2.1468 -1.9747 -0.2040 11145TIP3 H290010 1.631 11.138 10.420 -1.8068 1.5576 0.4991 11146TIP3 OH290011 6.200 11.505 3.592 0.4649 0.0294 -0.2057 11146TIP3 H190012 6.181 11.462 3.509 -0.4662 -0.0857 0.0609 11146TIP3 H290013 6.166 11.446 3.659 -0.4194 0.9320 0.1805 11147TIP3 OH290014 1.589 8.505 4.500 -0.7773 0.8372 -0.0457 11147TIP3 H190015 1.677 8.530 4.529 -1.2693 0.7016 1.6603 11147TIP3 H290016 1.556 8.581 4.453 0.7092 0.4272 -1.8893 11148TIP3 OH290017 0.403 9.118 2.177 -0.3783 0.2292 0.3126 11148TIP3 H190018 0.494 9.090 2.188 -0.1099 0.8966 -0.1473 11148TIP3 H290019 0.383 9.101 2.085 -0.6737 0.2222 0.3774 11149TIP3 OH290020 11.859 7.262 4.183 -0.0555 -0.5652 -0.3186 11149TIP3 H190021 11.817 7.257 4.268 2.2631 -0.7190 0.8919 11149TIP3 H290022 11.870 7.171 4.156 2.1482 -0.6800 0.8071 11150TIP3 OH290023 1.247 10.078 0.579 -0.2634 -0.0224 -0.3907 11150TIP3 H190024 1.246 10.172 0.597 2.4282 -0.0719 0.5450 11150TIP3 H290025 1.202 10.069 0.495 0.4234 2.2524 -1.0784 11151TIP3 OH290026 3.089 1.937 1.909 -0.5376 -0.0831 -0.5030 11151TIP3 H190027 3.093 2.031 1.891 -1.0106 0.1483 0.4958 11151TIP3 H290028 3.177 1.905 1.892 -0.1004 0.7396 0.1150 11152TIP3 OH290029 2.305 0.794 10.105 -0.4910 0.4077 0.0610 11152TIP3 H190030 2.299 0.887 10.081 0.6532 0.0225 -1.8871 11152TIP3 H290031 2.217 0.760 10.091 -0.8990 1.1653 0.7022 11153TIP3 OH290032 1.945 5.872 3.814 -0.4230 0.0247 0.5608 11153TIP3 H190033 1.870 5.814 3.819 -1.7361 1.4804 -1.0511 11153TIP3 H290034 1.933 5.934 3.886 -1.3309 0.8282 -0.2508 11154TIP3 OH290035 9.205 11.807 2.425 0.5372 0.0391 -0.4734 11154TIP3 H190036 9.192 11.862 2.502 -2.0434 -0.2635 -0.6042 11154TIP3 H290037 9.257 11.860 2.366 1.5499 0.7385 0.9843 11155TIP3 OH290038 4.097 6.045 4.738 0.3924 -0.2762 -0.1917 11155TIP3 H190039 4.151 5.990 4.794 -0.6344 -0.2640 0.8620 11155TIP3 H290040 4.028 6.077 4.796 0.4677 1.4223 -0.9867 11156TIP3 OH290041 2.428 11.295 10.979 -0.4841 0.4253 0.1741 11156TIP3 H190042 2.413 11.276 11.071 -1.9143 -0.1110 -0.1300 11156TIP3 H290043 2.486 11.370 10.978 -0.2819 0.2966 1.5054 11157TIP3 OH290044 5.701 9.202 12.606 -0.4414 -0.5640 0.1372 11157TIP3 H190045 5.755 9.253 12.545 -0.7220 -1.4165 -0.8432 11157TIP3 H290046 5.763 9.173 12.674 -0.1387 0.4429 0.3234 11158TIP3 OH290047 0.675 1.258 4.617 0.2962 0.4803 -0.0834 11158TIP3 H190048 0.709 1.293 4.699 -0.3612 -2.9539 1.8501 11158TIP3 H290049 0.589 1.299 4.607 0.6886 1.4861 0.5064 11159TIP3 OH290050 1.496 6.202 4.075 -0.0483 -0.3338 0.2477 11159TIP3 H190051 1.402 6.208 4.060 -0.1341 -0.2014 0.8075 11159TIP3 H290052 1.505 6.146 4.152 0.2800 0.3273 0.7045 11160TIP3 OH290053 9.156 3.903 2.642 -0.0639 0.0570 0.3742 11160TIP3 H190054 9.200 3.967 2.699 0.6668 0.4011 -0.5527 11160TIP3 H290055 9.150 3.946 2.557 0.2861 -1.0221 -0.2293 11161TIP3 OH290056 9.556 9.706 12.706 -0.5112 -0.5025 0.5401 11161TIP3 H190057 9.465 9.726 12.684 0.1931 1.5186 -0.6935 11161TIP3 H290058 9.549 9.629 12.764 -3.0348 0.0841 1.1620 11162TIP3 OH290059 2.245 9.636 3.006 -0.2201 0.4874 0.0700 11162TIP3 H190060 2.289 9.639 3.091 -1.6001 -0.2946 0.8398 11162TIP3 H290061 2.229 9.728 2.984 0.2621 0.6981 0.5773 11163TIP3 OH290062 4.302 1.407 2.898 -0.4660 -0.0919 0.7947 11163TIP3 H190063 4.241 1.428 2.827 0.3832 -1.4144 -0.3686 11163TIP3 H290064 4.270 1.324 2.933 -0.5240 0.2522 1.5947 11164TIP3 OH290065 10.553 6.424 0.569 -0.3972 0.2872 0.2408 11164TIP3 H190066 10.525 6.507 0.531 0.4845 0.3553 -0.2630 11164TIP3 H290067 10.561 6.443 0.663 2.7651 1.6521 -0.1982 11165TIP3 OH290068 6.413 0.298 11.152 -0.1939 0.2221 -0.1286 11165TIP3 H190069 6.345 0.275 11.089 0.4509 0.7814 -1.0555 11165TIP3 H290070 6.369 0.353 11.216 -1.2569 -1.7240 0.9104 11166TIP3 OH290071 4.462 0.995 12.037 -0.4845 0.0017 -0.1377 11166TIP3 H190072 4.462 1.091 12.030 -0.0958 0.0173 0.0935 11166TIP3 H290073 4.476 0.977 12.129 -2.9472 -0.2592 0.2726 11167TIP3 OH290074 10.683 10.941 1.799 0.0088 0.3879 -0.2115 11167TIP3 H190075 10.774 10.932 1.771 -0.6660 -0.8658 -2.2267 11167TIP3 H290076 10.668 11.035 1.805 1.5228 0.5989 0.5031 11168TIP3 OH290077 3.161 5.135 0.190 -0.3821 -0.4499 -0.4722 11168TIP3 H190078 3.252 5.158 0.173 -0.5663 -1.1213 -2.6200 11168TIP3 H290079 3.114 5.163 0.111 -2.3269 1.2677 1.1786 11169TIP3 OH290080 3.105 8.084 10.081 0.1244 -0.0259 0.1168 11169TIP3 H190081 3.031 8.145 10.080 0.1488 0.0086 0.4107 11169TIP3 H290082 3.168 8.123 10.142 -0.9884 -1.6857 2.4384 11170TIP3 OH290083 7.259 5.441 4.213 0.1168 0.2842 0.3476 11170TIP3 H190084 7.268 5.522 4.164 0.7132 -0.3169 -0.5687 11170TIP3 H290085 7.177 5.451 4.262 -0.7034 0.7423 -1.0791 11171TIP3 OH290086 2.125 4.471 12.156 0.0060 -0.2003 0.5454 11171TIP3 H190087 2.124 4.425 12.240 1.3467 -1.5245 -0.1266 11171TIP3 H290088 2.095 4.560 12.177 -1.7014 -1.0679 2.0501 11172TIP3 OH290089 7.097 9.132 12.681 0.2635 -0.1952 0.7657 11172TIP3 H190090 7.191 9.134 12.698 0.8137 0.4725 -1.9571 11172TIP3 H290091 7.089 9.095 12.594 -1.7936 1.8662 -0.0233 11173TIP3 OH290092 4.067 2.316 8.356 -0.2117 -0.2245 -0.2820 11173TIP3 H190093 4.163 2.323 8.363 -0.0320 -2.1147 -0.3494 11173TIP3 H290094 4.035 2.366 8.431 0.8941 -0.7287 0.5669 11174TIP3 OH290095 6.550 1.995 1.501 0.1379 -0.1998 -0.1593 11174TIP3 H190096 6.563 1.954 1.415 -1.5971 -1.4513 0.1174 11174TIP3 H290097 6.603 1.943 1.561 -0.2229 -0.5884 -0.1732 11175TIP3 OH290098 9.106 8.882 0.854 -0.1280 0.6356 0.4184 11175TIP3 H190099 9.054 8.959 0.876 -0.2142 0.6357 0.2170 11175TIP3 H290100 9.147 8.855 0.937 -2.9284 -1.2588 1.3327 11176TIP3 OH290101 9.910 8.062 12.703 0.1781 -0.0758 0.1912 11176TIP3 H190102 9.966 8.073 12.626 0.1611 -1.5980 -0.0898 11176TIP3 H290103 9.887 7.969 12.701 -0.8059 0.1277 1.3726 11177TIP3 OH290104 8.298 3.500 10.415 0.2123 -0.6408 0.2708 11177TIP3 H190105 8.270 3.592 10.421 0.0628 -0.5561 -1.2348 11177TIP3 H290106 8.217 3.450 10.417 0.2304 -0.6758 0.0997 11178TIP3 OH290107 3.891 3.797 12.165 -0.0900 0.7320 -0.2598 11178TIP3 H190108 3.881 3.839 12.080 1.8971 0.1387 -0.8204 11178TIP3 H290109 3.802 3.796 12.201 -1.2632 -0.2910 -2.9155 11179TIP3 OH290110 4.252 9.900 0.336 -0.4392 0.0707 -0.1268 11179TIP3 H190111 4.211 9.969 0.284 0.5726 -0.1591 -1.2670 11179TIP3 H290112 4.249 9.823 0.279 -2.6765 -1.2234 1.5762 11180TIP3 OH290113 10.685 7.143 2.409 0.1662 -0.1952 -0.2067 11180TIP3 H190114 10.637 7.224 2.423 2.2313 1.0395 0.1331 11180TIP3 H290115 10.768 7.170 2.370 0.2840 -2.3069 -1.6130 11181TIP3 OH290116 2.086 1.965 9.801 0.1690 -0.0927 -0.0403 11181TIP3 H190117 2.027 1.891 9.795 -0.2994 0.2478 0.2894 11181TIP3 H290118 2.031 2.037 9.833 0.0252 1.0538 -2.6377 11182TIP3 OH290119 3.962 9.427 2.602 -0.0183 0.3765 -0.1964 11182TIP3 H190120 3.943 9.399 2.692 0.1258 -0.8700 -0.5295 11182TIP3 H290121 3.899 9.497 2.585 -1.4791 -0.7962 0.1734 11183TIP3 OH290122 8.226 7.003 3.863 -0.3640 -0.6362 -0.1098 11183TIP3 H190123 8.192 7.000 3.952 1.1691 -0.0481 0.5448 11183TIP3 H290124 8.282 6.925 3.856 -2.0571 -1.8146 -1.2939 11184TIP3 OH290125 7.364 8.301 11.119 0.1747 -0.4171 0.9165 11184TIP3 H190126 7.371 8.207 11.103 0.5543 -0.5093 1.6056 11184TIP3 H290127 7.452 8.328 11.144 -0.2154 -0.1209 2.0152 11185TIP3 OH290128 5.780 0.075 2.871 -0.4318 0.2070 -0.2452 11185TIP3 H190129 5.840 0.139 2.832 -1.1255 0.3662 -1.0625 11185TIP3 H290130 5.694 0.099 2.838 -0.6415 -1.4459 -0.9743 11186TIP3 OH290131 0.766 3.502 12.613 -0.2505 -0.7443 -0.4708 11186TIP3 H190132 0.822 3.578 12.599 -2.4545 1.0714 -0.1142 11186TIP3 H290133 0.775 3.482 12.706 0.5926 -1.1497 -0.6363 11187TIP3 OH290134 9.949 8.411 11.252 -0.4232 0.0603 0.5033 11187TIP3 H190135 10.043 8.399 11.235 -0.5379 0.7360 -0.7127 11187TIP3 H290136 9.906 8.363 11.181 -1.0015 0.0941 0.8294 11188TIP3 OH290137 1.141 8.602 10.040 0.5427 0.0519 -0.5181 11188TIP3 H190138 1.138 8.607 10.135 1.1065 0.1094 -0.4994 11188TIP3 H290139 1.234 8.589 10.020 0.6477 1.5470 -1.1339 11189TIP3 OH290140 6.519 3.197 0.383 0.2809 0.3006 0.1828 11189TIP3 H190141 6.562 3.283 0.391 0.0463 0.2430 3.1550 11189TIP3 H290142 6.588 3.134 0.401 -0.0139 -0.0143 0.2227 11190TIP3 OH290143 11.642 8.553 4.025 0.1753 -0.3541 -0.3765 11190TIP3 H190144 11.732 8.545 3.994 0.0912 0.1286 -0.7570 11190TIP3 H290145 11.594 8.487 3.975 0.1518 0.0074 -0.8302 11191TIP3 OH290146 11.717 1.267 3.368 -0.0116 -0.1755 0.5379 11191TIP3 H190147 11.781 1.338 3.363 0.8241 -0.9275 0.1576 11191TIP3 H290148 11.749 1.210 3.438 -1.1391 0.2493 1.4211 11192TIP3 OH290149 3.254 4.112 3.487 0.1500 0.7025 0.1789 11192TIP3 H190150 3.313 4.095 3.560 -1.2255 -0.5201 1.0622 11192TIP3 H290151 3.232 4.026 3.453 -1.4244 1.0721 0.1600 11193TIP3 OH290152 4.980 2.253 8.038 0.0632 -0.3487 -0.3943 11193TIP3 H190153 4.901 2.221 7.995 -0.0758 0.8939 -1.1256 11193TIP3 H290154 5.010 2.325 7.982 -0.1197 1.3452 1.5822 11194TIP3 OH290155 9.241 7.923 11.973 -0.0665 -0.5062 -0.2483 11194TIP3 H190156 9.202 8.000 12.014 -0.4284 -0.8006 -0.0334 11194TIP3 H290157 9.335 7.932 11.990 0.5478 2.0610 -3.7583 11195TIP3 OH290158 10.711 7.908 3.360 -0.6778 -0.4743 0.2428 11195TIP3 H190159 10.658 7.984 3.385 -1.6830 -1.0966 0.0455 11195TIP3 H290160 10.801 7.940 3.365 -1.0762 0.7372 0.1563 11196TIP3 OH290161 1.534 5.135 10.994 -0.2931 0.0912 -0.1999 11196TIP3 H190162 1.610 5.092 10.954 -0.7660 0.4910 -1.5639 11196TIP3 H290163 1.495 5.067 11.049 0.1794 -0.5906 -0.6858 11197TIP3 OH290164 1.823 9.258 12.380 0.9056 0.1131 -0.5222 11197TIP3 H190165 1.772 9.186 12.344 0.2809 -0.0889 0.7253 11197TIP3 H290166 1.836 9.236 12.472 1.7105 1.0356 -0.3880 11198TIP3 OH290167 10.265 7.778 8.270 0.0148 0.0292 0.0378 11198TIP3 H190168 10.182 7.773 8.223 0.5138 1.4509 -1.0763 11198TIP3 H290169 10.331 7.788 8.201 1.3837 -2.9332 0.7449 11199TIP3 OH290170 10.763 8.292 1.964 -0.0035 0.0283 0.7865 11199TIP3 H190171 10.737 8.384 1.950 -0.9281 -0.2807 0.3916 11199TIP3 H290172 10.844 8.298 2.015 0.7168 1.0945 -0.4111 11200TIP3 OH290173 5.504 1.791 1.727 -0.2021 -0.0150 0.8489 11200TIP3 H190174 5.578 1.772 1.670 0.6014 1.6990 1.2405 11200TIP3 H290175 5.544 1.809 1.812 -0.9377 1.8197 0.8603 11201TIP3 OH290176 2.301 1.756 12.919 0.2178 -0.4967 0.3378 11201TIP3 H190177 2.248 1.822 12.874 0.1888 -1.4238 -1.0267 11201TIP3 H290178 2.259 1.746 13.004 -1.0048 -0.2570 -0.2183 11202TIP3 OH290179 9.302 7.624 0.314 -0.1580 0.2677 -0.6417 11202TIP3 H190180 9.323 7.662 0.400 -1.2139 -2.4139 0.9371 11202TIP3 H290181 9.380 7.573 0.292 -0.9808 -1.4398 0.2369 11203TIP3 OH290182 4.760 9.072 12.052 -0.0233 -0.5019 0.3097 11203TIP3 H190183 4.794 8.990 12.089 0.6453 0.1388 1.1379 11203TIP3 H290184 4.741 9.127 12.128 -2.0398 -0.4704 -0.1569 11204TIP3 OH290185 1.561 2.946 9.088 0.2350 0.0740 -0.1467 11204TIP3 H190186 1.525 3.035 9.090 -0.3848 -0.1722 0.1425 11204TIP3 H290187 1.496 2.895 9.038 -0.3745 -0.5995 1.2658 11205TIP3 OH290188 6.176 8.357 11.775 0.0283 0.2871 -0.4555 11205TIP3 H190189 6.153 8.448 11.756 -2.5794 0.0848 1.3114 11205TIP3 H290190 6.179 8.352 11.870 -0.7744 -1.6664 -0.4889 11206TIP3 OH290191 3.231 1.864 8.481 0.4289 -0.1795 -0.0624 11206TIP3 H190192 3.298 1.809 8.439 0.7661 0.4579 -0.3803 11206TIP3 H290193 3.177 1.894 8.408 0.1287 -0.2458 0.1337 11207TIP3 OH290194 1.900 6.042 4.012 0.1508 -0.5171 -0.5266 11207TIP3 H190195 1.900 6.116 4.072 1.5469 0.0630 -1.1888 11207TIP3 H290196 1.807 6.020 4.000 -0.1695 -0.3875 1.4747 11208TIP3 OH290197 4.082 5.254 4.188 0.0453 -0.6043 0.0923 11208TIP3 H190198 3.989 5.245 4.167 -0.4909 -1.5609 2.5133 11208TIP3 H290199 4.089 5.338 4.232 0.3779 -0.4634 -0.2191 11209TIP3 OH290200 10.114 10.382 8.907 0.2161 0.4186 0.1894 11209TIP3 H190201 10.088 10.329 8.832 1.0201 1.6667 -1.0028 11209TIP3 H290202 10.133 10.318 8.976 2.1572 -0.9244 -1.4942 11210TIP3 OH290203 3.613 4.890 3.554 0.2835 -0.1320 0.1270 11210TIP3 H190204 3.707 4.907 3.550 -0.0442 1.6751 -2.1667 11210TIP3 H290205 3.601 4.839 3.634 3.4517 -2.1733 -0.5183 11211TIP3 OH290206 8.685 9.347 0.304 -0.0345 -0.2156 -0.6468 11211TIP3 H190207 8.607 9.314 0.348 0.3674 1.2710 1.3037 11211TIP3 H290208 8.655 9.425 0.258 0.3177 0.5126 0.3275 11212TIP3 OH290209 1.222 1.476 9.381 0.1634 -0.2199 0.5252 11212TIP3 H190210 1.278 1.401 9.403 -0.6385 -0.8851 0.3652 11212TIP3 H290211 1.202 1.464 9.288 1.3733 1.1208 0.0513 11213TIP3 OH290212 7.855 7.200 0.385 0.2345 0.3262 -0.0301 11213TIP3 H190213 7.811 7.156 0.458 -0.7873 3.3397 1.3109 11213TIP3 H290214 7.829 7.292 0.393 2.2458 1.2353 -2.6445 11214TIP3 OH290215 0.959 4.171 3.669 -0.0238 0.7970 -0.0852 11214TIP3 H190216 0.908 4.196 3.592 -0.9713 0.7688 0.5250 11214TIP3 H290217 0.910 4.099 3.708 0.3327 0.9526 0.6722 11215TIP3 OH290218 2.947 5.180 12.167 -0.1275 0.3975 -0.0898 11215TIP3 H190219 2.891 5.248 12.205 -1.3452 -0.1678 -0.8088 11215TIP3 H290220 2.981 5.219 12.086 1.8360 1.3141 1.1099 11216TIP3 OH290221 10.561 4.892 1.002 0.2311 -0.0481 -0.1937 11216TIP3 H190222 10.581 4.811 0.957 0.4195 0.2857 -0.7231 11216TIP3 H290223 10.504 4.940 0.941 0.4150 0.3694 -0.0415 11217TIP3 OH290224 2.892 10.365 11.927 0.1013 0.0452 0.5241 11217TIP3 H190225 2.914 10.453 11.896 -1.2879 0.7368 1.3928 11217TIP3 H290226 2.972 10.314 11.915 0.5386 1.0731 -1.2236 11218TIP3 OH290227 11.026 4.136 8.273 -0.0915 -0.1145 -0.7509 11218TIP3 H190228 11.048 4.044 8.290 1.3017 0.5335 1.3568 11218TIP3 H290229 11.096 4.167 8.215 -0.0285 -0.1507 -0.6950 11219TIP3 OH290230 1.045 4.056 10.515 -0.0500 0.2156 0.0384 11219TIP3 H190231 1.074 4.002 10.588 -3.0059 -0.6152 0.7258 11219TIP3 H290232 1.027 3.994 10.445 -2.2935 0.3433 0.4281 11220TIP3 OH290233 8.338 11.817 11.901 -0.0264 -0.5862 0.1666 11220TIP3 H190234 8.361 11.750 11.965 0.0333 -1.8028 -1.0742 11220TIP3 H290235 8.416 11.872 11.895 0.1216 -0.7211 0.8260 11221TIP3 OH290236 10.812 4.454 10.555 0.0247 -0.1659 -0.0718 11221TIP3 H190237 10.895 4.441 10.508 1.1601 2.7433 0.9329 11221TIP3 H290238 10.751 4.393 10.513 2.4395 -1.8412 -1.3835 11222TIP3 OH290239 11.862 0.680 1.122 0.0529 -0.3876 -0.1487 11222TIP3 H190240 11.775 0.706 1.151 -0.1874 -0.9540 -0.3316 11222TIP3 H290241 11.857 0.682 1.026 -0.1445 -1.5889 -0.1819 11223TIP3 OH290242 6.485 8.075 -0.003 -0.0096 0.7401 -0.4454 11223TIP3 H190243 6.568 8.112 -0.033 0.7900 -0.0087 0.7407 11223TIP3 H290244 6.507 8.032 0.080 -1.0289 -1.7030 -1.3540 11224TIP3 OH290245 5.920 0.124 0.360 0.0127 0.2169 -0.1599 11224TIP3 H190246 5.861 0.198 0.374 0.1759 0.7314 -1.9586 11224TIP3 H290247 6.002 0.163 0.331 1.1278 -0.5208 1.7851 11225TIP3 OH290248 10.805 7.648 11.843 -0.2872 -0.2232 -0.4663 11225TIP3 H190249 10.839 7.727 11.800 0.1311 0.0251 0.2833 11225TIP3 H290250 10.847 7.575 11.797 0.7054 0.0594 -0.0451 11226TIP3 OH290251 6.838 11.146 11.627 -0.1607 -0.3628 -0.5989 11226TIP3 H190252 6.808 11.110 11.544 0.7850 -0.0012 -1.1114 11226TIP3 H290253 6.811 11.082 11.693 0.2026 -1.2834 -1.3261 11227TIP3 OH290254 11.092 10.545 0.872 -0.0889 0.0910 0.4347 11227TIP3 H190255 11.076 10.639 0.875 0.2495 0.1681 -0.1573 11227TIP3 H290256 11.162 10.530 0.936 -0.2390 0.2198 0.6289 11228TIP3 OH290257 2.444 3.071 11.281 0.3561 0.0050 0.2213 11228TIP3 H190258 2.438 3.097 11.372 0.9849 1.7248 -0.1914 11228TIP3 H290259 2.536 3.049 11.268 0.5293 0.9316 -0.2592 11229TIP3 OH290260 11.335 7.067 11.263 0.6081 0.1094 0.1861 11229TIP3 H190261 11.282 7.016 11.201 1.0757 1.5528 -1.5181 11229TIP3 H290262 11.277 7.081 11.338 -0.7736 0.0537 -0.8200 11230TIP3 OH290263 3.744 7.681 7.863 0.1598 -0.6009 -0.1077 11230TIP3 H190264 3.683 7.658 7.793 -2.5708 -0.8378 2.2082 11230TIP3 H290265 3.780 7.597 7.892 1.8061 -0.4542 -1.5320 11231TIP3 OH290266 7.769 3.282 10.825 0.7855 0.3558 -0.3042 11231TIP3 H190267 7.762 3.376 10.839 0.9062 0.1494 1.4840 11231TIP3 H290268 7.728 3.266 10.740 -0.8137 1.8165 0.1464 11232TIP3 OH290269 6.097 2.863 11.350 -0.4991 0.5002 -0.2690 11232TIP3 H190270 6.084 2.769 11.366 0.3970 0.3520 -0.3838 11232TIP3 H290271 6.073 2.905 11.433 0.5460 0.0350 0.2910 11233TIP3 OH290272 9.706 9.801 1.424 -0.5847 -0.6689 -0.3264 11233TIP3 H190273 9.704 9.894 1.402 0.8798 -0.6031 -0.2996 11233TIP3 H290274 9.660 9.795 1.508 0.5903 0.2858 0.4192 11234TIP3 OH290275 4.011 8.936 3.934 -0.1106 0.1103 -0.1363 11234TIP3 H190276 3.967 8.994 3.872 1.6417 1.6340 -0.0420 11234TIP3 H290277 3.942 8.907 3.993 -1.5743 -0.2626 -1.9262 11235TIP3 OH290278 5.706 4.647 1.669 -0.2111 -0.1937 -0.2412 11235TIP3 H190279 5.787 4.596 1.665 -0.9155 -1.3170 -0.6458 11235TIP3 H290280 5.652 4.611 1.598 -1.1471 0.3844 0.1677 11236TIP3 OH290281 9.937 9.037 2.216 0.6199 -0.4212 0.6798 11236TIP3 H190282 9.847 9.050 2.247 0.7493 -0.9008 1.2733 11236TIP3 H290283 9.983 8.999 2.291 1.4306 0.2121 0.5161 11237TIP3 OH290284 1.370 8.460 1.635 -0.5577 -0.0456 -0.2313 11237TIP3 H190285 1.451 8.495 1.600 -0.2125 -1.6529 -1.1388 11237TIP3 H290286 1.302 8.490 1.575 -0.4879 0.3441 -0.1184 11238TIP3 OH290287 1.746 0.117 3.597 0.8826 0.0547 0.1079 11238TIP3 H190288 1.805 0.113 3.673 0.9444 -1.7932 0.0148 11238TIP3 H290289 1.723 0.209 3.589 1.8462 0.4629 1.6334 11239TIP3 OH290290 10.420 0.725 10.707 0.6344 0.0780 0.0014 11239TIP3 H190291 10.448 0.777 10.632 -1.8218 2.0228 0.2804 11239TIP3 H290292 10.412 0.636 10.673 3.1483 0.1485 -0.9991 11240TIP3 OH290293 11.264 0.902 12.309 -0.0152 -0.0560 -0.0054 11240TIP3 H190294 11.219 0.841 12.368 0.7990 -0.1468 0.5416 11240TIP3 H290295 11.310 0.845 12.247 2.1170 -0.1219 1.5088 11241TIP3 OH290296 11.403 4.968 10.934 0.1680 -0.3201 -0.1321 11241TIP3 H190297 11.469 5.033 10.957 1.0315 -1.4059 0.5425 11241TIP3 H290298 11.417 4.897 10.996 -1.1481 -0.8960 -0.4748 11242TIP3 OH290299 3.288 0.579 0.174 -0.5056 0.5790 0.3414 11242TIP3 H190300 3.230 0.608 0.103 -0.7106 0.7085 0.5609 11242TIP3 H290301 3.230 0.568 0.250 -0.2868 0.4444 0.4897 11243TIP3 OH290302 6.169 10.067 12.433 -0.4859 -0.5252 0.1387 11243TIP3 H190303 6.257 10.095 12.460 0.2453 -1.7886 -0.8043 11243TIP3 H290304 6.127 10.146 12.400 0.6310 -0.0724 -0.2340 11244TIP3 OH290305 2.401 0.874 3.114 1.0044 -0.1045 -0.1190 11244TIP3 H190306 2.319 0.905 3.075 0.2499 -0.6490 0.9634 11244TIP3 H290307 2.417 0.790 3.072 -0.4954 -1.3039 1.5712 11245TIP3 OH290308 11.836 5.579 3.769 0.1429 -0.4926 -0.0850 11245TIP3 H190309 11.902 5.642 3.797 -0.1785 0.6556 -1.7117 11245TIP3 H290310 11.760 5.633 3.746 -1.1692 -1.7331 1.1797 11246TIP3 OH290311 3.388 5.581 2.113 -0.0358 -0.2583 -0.2786 11246TIP3 H190312 3.293 5.577 2.127 -0.0894 0.4806 -0.3813 11246TIP3 H290313 3.400 5.652 2.050 0.5399 -0.7771 -0.7645 11247TIP3 OH290314 11.750 8.665 1.022 0.5391 -0.5127 0.6355 11247TIP3 H190315 11.729 8.679 1.115 0.1512 -0.4656 0.5405 11247TIP3 H290316 11.838 8.625 1.024 0.9838 0.4471 0.9771 11248TIP3 OH290317 4.694 9.233 12.276 0.3712 -0.3832 0.2593 11248TIP3 H190318 4.753 9.206 12.346 0.2296 -2.7897 -0.4555 11248TIP3 H290319 4.647 9.308 12.311 0.3446 -1.4727 2.7411 11249TIP3 OH290320 0.699 7.687 8.050 0.1956 0.3468 0.2208 11249TIP3 H190321 0.675 7.596 8.065 -0.6354 0.1833 -1.7579 11249TIP3 H290322 0.615 7.731 8.037 0.6923 0.8746 -1.3798 11250TIP3 OH290323 0.866 2.404 10.993 -0.4498 -0.3917 0.4992 11250TIP3 H190324 0.877 2.498 11.011 0.7390 -0.7503 1.8279 11250TIP3 H290325 0.866 2.363 11.079 -2.4168 -1.5231 0.0186 11251TIP3 OH290326 11.708 0.910 3.913 -0.2967 0.1731 -0.6934 11251TIP3 H190327 11.677 0.894 3.824 -0.2347 -1.4925 -0.4596 11251TIP3 H290328 11.752 0.828 3.937 -0.5426 0.4940 0.9510 11252TIP3 OH290329 6.662 4.810 11.230 0.9768 0.4049 -0.1806 11252TIP3 H190330 6.645 4.841 11.319 -0.1881 2.3435 -1.0091 11252TIP3 H290331 6.692 4.888 11.183 1.1973 -0.4927 -1.5770 11253TIP3 OH290332 7.419 1.539 11.412 -0.2336 -0.5481 -0.2860 11253TIP3 H190333 7.351 1.540 11.479 -0.8646 -1.4478 -0.8957 11253TIP3 H290334 7.474 1.464 11.435 2.0838 1.5400 1.6336 11254TIP3 OH290335 5.447 8.230 0.965 -0.6038 0.1598 0.2254 11254TIP3 H190336 5.416 8.150 0.922 0.5531 -1.3743 2.1185 11254TIP3 H290337 5.538 8.239 0.937 -0.1253 -0.3385 1.5419 11255TIP3 OH290338 5.259 1.939 1.770 0.1813 0.4860 -0.6237 11255TIP3 H190339 5.330 1.879 1.749 -0.5868 -0.5791 -0.2534 11255TIP3 H290340 5.263 1.950 1.865 -1.7434 -1.7282 -0.1892 11256TIP3 OH290341 6.687 11.468 1.047 -0.4471 0.6769 -0.0641 11256TIP3 H190342 6.595 11.468 1.021 -0.1682 -0.1049 -1.0718 11256TIP3 H290343 6.688 11.515 1.131 -1.5451 2.0603 -0.7858 11257TIP3 OH290344 7.772 10.996 1.674 0.2684 0.1656 0.2393 11257TIP3 H190345 7.755 11.021 1.765 0.7776 0.3703 0.2821 11257TIP3 H290346 7.724 10.914 1.663 0.8717 -0.3054 0.9525 11258TIP3 OH290347 8.845 7.457 12.849 -0.1538 0.6450 0.7390 11258TIP3 H190348 8.883 7.487 12.932 0.6886 0.0105 0.5984 11258TIP3 H290349 8.882 7.516 12.783 3.9932 -2.2970 0.0151 11259TIP3 OH290350 10.812 2.255 12.351 -0.0964 0.6078 -0.1826 11259TIP3 H190351 10.750 2.238 12.421 -1.1631 0.1449 -1.2028 11259TIP3 H290352 10.818 2.351 12.346 2.8408 0.7742 2.9127 11260TIP3 OH290353 9.711 1.387 3.947 0.6995 -0.5606 -0.8210 11260TIP3 H190354 9.792 1.369 3.994 1.4999 0.1812 -1.8737 11260TIP3 H290355 9.718 1.479 3.921 0.2794 -0.9267 -2.3400 11261TIP3 OH290356 4.529 6.476 11.059 -0.1291 -0.2744 1.0742 11261TIP3 H190357 4.521 6.394 11.010 0.6930 0.7267 -0.8331 11261TIP3 H290358 4.623 6.496 11.057 -0.5015 1.7083 -0.3196 11262TIP3 OH290359 8.616 10.985 0.802 -0.0616 1.0229 0.3456 11262TIP3 H190360 8.654 11.023 0.723 -1.4828 1.7738 0.0010 11262TIP3 H290361 8.644 10.893 0.800 -0.2834 0.9738 -1.1609 11263TIP3 OH290362 10.459 3.990 8.775 -0.1239 0.3725 0.3033 11263TIP3 H190363 10.520 3.996 8.702 0.1172 -2.1892 0.2012 11263TIP3 H290364 10.509 3.950 8.846 -0.8744 1.0858 1.2729 11264TIP3 OH290365 10.632 0.036 3.326 0.1781 0.3531 -0.4234 11264TIP3 H190366 10.674 0.105 3.376 3.1266 0.0018 -2.2199 11264TIP3 H290367 10.614 0.075 3.241 -2.9667 0.3524 0.1144 11265TIP3 OH290368 1.814 7.888 10.399 -0.0837 0.6225 -0.0208 11265TIP3 H190369 1.865 7.948 10.454 -2.4154 0.8097 2.1104 11265TIP3 H290370 1.813 7.806 10.448 -0.6170 0.1934 -0.7310 11266TIP3 OH290371 5.795 5.867 10.289 -0.5334 -0.5071 0.0681 11266TIP3 H190372 5.769 5.818 10.367 1.2486 -1.4254 0.1467 11266TIP3 H290373 5.859 5.931 10.322 -0.9340 0.1644 -0.4242 11267TIP3 OH290374 2.831 4.326 2.385 0.3583 -0.0226 -0.0270 11267TIP3 H190375 2.748 4.364 2.414 0.7611 -0.1383 1.3519 11267TIP3 H290376 2.808 4.238 2.355 0.0978 -0.4081 1.2442 11268TIP3 OH290377 11.395 6.097 1.943 0.4225 -0.7853 -0.2087 11268TIP3 H190378 11.473 6.131 1.986 0.7186 0.4430 -1.6306 11268TIP3 H290379 11.336 6.172 1.936 0.5603 -0.8052 -2.2593 11269TIP3 OH290380 6.404 1.029 1.487 -0.3991 -0.7181 -0.1653 11269TIP3 H190381 6.381 1.120 1.503 2.3093 -0.3374 2.3634 11269TIP3 H290382 6.320 0.982 1.493 -2.0241 1.5886 -2.6337 11270TIP3 OH290383 2.552 11.491 12.816 -0.1525 0.4953 0.5572 11270TIP3 H190384 2.578 11.583 12.827 2.2120 0.1327 -1.1826 11270TIP3 H290385 2.593 11.465 12.734 -0.0847 -2.3833 1.4237 11271TIP3 OH290386 4.495 4.586 0.600 -0.0490 0.2422 0.5658 11271TIP3 H190387 4.560 4.609 0.535 1.6808 -1.7638 1.4689 11271TIP3 H290388 4.452 4.508 0.564 0.0374 -0.1266 1.2501 11272TIP3 OH290389 5.820 7.898 10.078 -0.3585 -0.5293 -0.1888 11272TIP3 H190390 5.868 7.875 9.999 -1.0788 -1.0061 -0.4968 11272TIP3 H290391 5.873 7.864 10.150 0.6253 0.4558 -0.4054 11273TIP3 OH290392 0.408 5.548 10.485 0.9054 -0.0669 -0.5274 11273TIP3 H190393 0.325 5.501 10.482 0.8518 -0.6404 3.5754 11273TIP3 H290394 0.384 5.639 10.467 -0.5855 -0.2936 0.1539 11274TIP3 OH290395 10.412 5.207 9.156 0.0867 0.3172 0.0461 11274TIP3 H190396 10.333 5.195 9.210 -1.7416 0.3929 -2.4600 11274TIP3 H290397 10.426 5.301 9.156 -0.9641 0.4882 -0.9843 11275TIP3 OH290398 2.801 1.738 12.570 -0.3392 0.1328 -0.9235 11275TIP3 H190399 2.807 1.675 12.498 -1.5979 -0.0861 -0.8621 11275TIP3 H290400 2.741 1.696 12.633 0.5831 0.4072 0.1684 11276TIP3 OH290401 2.955 5.763 10.778 0.6628 0.5149 -0.0441 11276TIP3 H190402 2.976 5.734 10.689 0.4158 -0.2368 0.1337 11276TIP3 H290403 2.952 5.859 10.772 2.0255 0.5536 -0.5345 11277TIP3 OH290404 0.722 3.827 2.803 -0.1490 -0.3214 -0.1551 11277TIP3 H190405 0.704 3.886 2.730 0.7769 -2.3906 -2.1917 11277TIP3 H290406 0.779 3.877 2.861 1.7386 0.3958 -2.4778 11278TIP3 OH290407 7.345 0.809 9.869 -0.0755 0.5748 -0.9242 11278TIP3 H190408 7.272 0.749 9.881 -1.1674 1.7287 -1.4933 11278TIP3 H290409 7.411 0.758 9.824 -0.4327 -0.5579 -0.2091 11279TIP3 OH290410 9.444 2.559 9.949 0.1395 -0.0116 -1.0080 11279TIP3 H190411 9.429 2.573 10.042 2.4180 1.2573 -0.7706 11279TIP3 H290412 9.403 2.474 9.931 -0.3204 -0.3085 1.1294 11280TIP3 OH290413 0.541 3.191 3.083 0.3891 0.3846 -0.1088 11280TIP3 H190414 0.483 3.132 3.034 -0.9740 1.4854 0.1342 11280TIP3 H290415 0.553 3.266 3.025 1.4357 0.2613 -0.0679 11281TIP3 OH290416 4.743 10.058 0.393 0.2550 0.4015 0.1829 11281TIP3 H190417 4.818 10.016 0.352 -0.3916 -1.2884 0.6474 11281TIP3 H290418 4.711 10.120 0.328 -0.6826 -2.1063 -1.9148 11282TIP3 OH290419 10.164 8.169 9.906 0.4502 -0.7240 0.0756 11282TIP3 H190420 10.117 8.114 9.843 -0.6526 -0.1472 0.3669 11282TIP3 H290421 10.241 8.199 9.859 0.0554 -0.9419 -0.7354 11283TIP3 OH290422 9.605 0.514 0.495 0.3591 0.3757 0.0335 11283TIP3 H190423 9.591 0.511 0.401 1.4328 -0.8037 -0.1199 11283TIP3 H290424 9.665 0.588 0.508 -0.5976 1.1850 -0.0723 11284TIP3 OH290425 11.845 4.384 2.518 0.2592 -0.3939 -0.5269 11284TIP3 H190426 11.760 4.348 2.543 0.7767 -1.1617 0.1852 11284TIP3 H290427 11.888 4.312 2.471 1.6797 -1.1261 1.7264 11285TIP3 OH290428 3.905 5.155 4.426 -0.6106 0.2942 0.0143 11285TIP3 H190429 3.927 5.110 4.507 -0.0097 0.7665 0.1200 11285TIP3 H290430 3.945 5.102 4.357 -0.8688 0.0549 0.0478 11286TIP3 OH290431 11.023 10.160 1.414 0.1917 -0.3659 0.0714 11286TIP3 H190432 11.104 10.211 1.413 0.4244 -0.6487 1.9006 11286TIP3 H290433 10.978 10.188 1.493 -0.7716 -1.3486 -0.1073 11287TIP3 OH290434 5.669 8.542 3.491 0.3025 -0.0184 0.0056 11287TIP3 H190435 5.586 8.587 3.504 -0.4687 -1.3297 -0.1907 11287TIP3 H290436 5.697 8.516 3.578 0.7224 0.7413 0.1135 11288TIP3 OH290437 9.901 0.552 11.496 0.1025 0.3149 0.4732 11288TIP3 H190438 9.873 0.491 11.564 -3.0286 0.5489 -0.4221 11288TIP3 H290439 9.888 0.639 11.534 0.8411 0.4437 0.4425 11289TIP3 OH290440 11.884 7.934 7.998 0.2365 0.7355 0.3851 11289TIP3 H190441 11.800 7.908 7.961 -0.3587 0.0173 2.1558 11289TIP3 H290442 11.917 8.001 7.938 -0.6557 -0.3764 -1.4116 11290TIP3 OH290443 8.337 11.294 11.937 0.2753 0.2710 -0.6219 11290TIP3 H190444 8.320 11.359 12.005 -0.7605 0.4287 -1.0136 11290TIP3 H290445 8.432 11.291 11.929 0.3989 0.4088 0.6764 11291TIP3 OH290446 4.466 1.377 3.339 -0.3998 0.2599 0.0085 11291TIP3 H190447 4.488 1.411 3.426 -0.5626 -0.4092 0.3142 11291TIP3 H290448 4.397 1.314 3.354 1.0889 -1.5368 -0.3118 11292TIP3 OH290449 2.000 2.860 4.234 0.1068 0.2717 -0.6038 11292TIP3 H190450 1.924 2.910 4.265 0.1854 0.2495 -0.3680 11292TIP3 H290451 1.966 2.772 4.217 0.3613 -0.1725 0.9546 11293TIP3 OH290452 3.376 1.809 11.896 0.5138 -0.0071 -0.7324 11293TIP3 H190453 3.423 1.890 11.876 0.6890 0.3630 1.0434 11293TIP3 H290454 3.323 1.792 11.818 0.5809 1.7358 -1.1913 11294TIP3 OH290455 7.778 2.702 8.653 -0.1375 0.1856 -0.8696 11294TIP3 H190456 7.719 2.717 8.579 1.5754 0.8682 -2.1859 11294TIP3 H290457 7.813 2.788 8.675 0.3671 -0.1865 -0.1370 11295TIP3 OH290458 10.631 9.742 11.337 -0.5057 -0.2288 0.0447 11295TIP3 H190459 10.587 9.819 11.373 1.7867 1.3838 -0.3882 11295TIP3 H290460 10.567 9.672 11.345 -2.7826 1.7517 0.2612 11296TIP3 OH290461 7.869 3.437 10.538 -0.3261 0.1329 -0.5056 11296TIP3 H190462 7.945 3.430 10.595 -0.9730 -1.5843 0.2117 11296TIP3 H290463 7.904 3.432 10.449 0.5229 1.0192 -0.2370 11297TIP3 OH290464 1.889 7.082 0.892 -0.2364 0.0740 -0.2633 11297TIP3 H190465 1.885 7.101 0.798 -2.4809 -4.0527 -1.2363 11297TIP3 H290466 1.798 7.093 0.921 0.1733 -0.1133 1.1296 11298TIP3 OH290467 9.206 10.330 12.260 0.1727 -0.0966 -0.5657 11298TIP3 H190468 9.297 10.320 12.234 0.0530 0.3588 -1.1642 11298TIP3 H290469 9.208 10.396 12.329 0.3465 -0.4155 -0.2626 11299TIP3 OH290470 11.146 6.595 4.776 0.2074 -0.3463 0.0015 11299TIP3 H190471 11.226 6.645 4.760 -0.9290 1.1488 -1.3375 11299TIP3 H290472 11.095 6.651 4.835 -0.2580 -0.8324 0.0623 11300TIP3 OH290473 1.885 11.008 4.168 0.3167 -0.0713 0.1012 11300TIP3 H190474 1.824 10.941 4.136 2.7448 -1.7840 -1.3448 11300TIP3 H290475 1.961 10.958 4.199 1.6764 1.9862 0.2690 11301TIP3 OH290476 8.375 3.882 0.490 -0.3048 -0.1746 0.0408 11301TIP3 H190477 8.436 3.913 0.424 -0.1555 1.2072 0.8026 11301TIP3 H290478 8.292 3.872 0.444 0.5729 -2.8287 -1.2015 11302TIP3 OH290479 8.881 11.065 1.127 0.1459 -0.8688 0.3290 11302TIP3 H190480 8.970 11.100 1.126 0.0910 -0.6604 1.1948 11302TIP3 H290481 8.846 11.084 1.040 0.3283 0.7225 0.5738 11303TIP3 OH290482 10.464 1.819 9.554 -0.2430 0.0065 0.4559 11303TIP3 H190483 10.500 1.876 9.623 -0.2627 0.9771 -0.3220 11303TIP3 H290484 10.499 1.855 9.473 -0.0688 -1.2535 -0.0408 11304TIP3 OH290485 11.048 7.728 8.427 0.3497 0.2334 0.8545 11304TIP3 H190486 11.090 7.801 8.474 2.3964 -0.5292 0.3170 11304TIP3 H290487 11.103 7.714 8.350 -0.9239 -0.8640 0.1025 11305TIP3 OH290488 7.001 5.923 9.809 0.1302 -0.0730 0.1525 11305TIP3 H190489 7.084 5.874 9.806 0.3490 0.3223 -0.3952 11305TIP3 H290490 6.941 5.865 9.856 -0.0026 -1.4730 -1.6203 11306TIP3 OH290491 11.223 10.770 12.370 0.3915 1.0595 -0.1305 11306TIP3 H190492 11.232 10.748 12.462 -2.1255 -1.2962 -0.3077 11306TIP3 H290493 11.309 10.750 12.332 0.6074 -0.8545 1.2338 11307TIP3 OH290494 0.494 5.715 9.792 -0.2212 0.6568 -0.4065 11307TIP3 H190495 0.530 5.783 9.734 1.8739 0.2481 0.3413 11307TIP3 H290496 0.510 5.748 9.880 -3.2464 1.1900 0.0586 11308TIP3 OH290497 6.749 2.373 2.307 -0.3053 -0.1225 -0.3604 11308TIP3 H190498 6.691 2.404 2.376 -1.8866 -0.8316 -1.3026 11308TIP3 H290499 6.691 2.324 2.248 1.2017 -0.5415 -1.5470 11309TIP3 OH290500 1.851 7.184 3.763 -0.5563 0.2318 -0.2566 11309TIP3 H190501 1.945 7.167 3.759 -0.5245 0.2585 0.3515 11309TIP3 H290502 1.811 7.110 3.716 -0.2658 -0.1064 0.0218 11310TIP3 OH290503 11.048 1.680 9.545 0.0335 0.1165 0.0276 11310TIP3 H190504 11.020 1.763 9.507 -0.4333 -0.3700 -0.7198 11310TIP3 H290505 10.989 1.615 9.507 1.6341 -0.8306 -0.9400 11311TIP3 OH290506 6.446 5.381 8.002 0.5997 0.2109 -0.1704 11311TIP3 H190507 6.422 5.473 8.009 2.1420 0.5559 1.6387 11311TIP3 H290508 6.378 5.335 8.051 -0.3672 0.3247 -1.3766 11312TIP3 OH290509 6.420 4.903 3.040 -0.3565 0.0663 0.2593 11312TIP3 H190510 6.464 4.949 2.969 -2.5238 0.2519 -1.0725 11312TIP3 H290511 6.489 4.883 3.103 1.4045 1.1440 -1.2365 11313TIP3 OH290512 3.210 2.531 2.591 -0.1212 -0.3406 -0.9549 11313TIP3 H190513 3.274 2.520 2.520 -0.7927 -0.2478 -1.5890 11313TIP3 H290514 3.233 2.614 2.632 1.4873 -1.2942 0.2238 11314TIP3 OH290515 9.964 0.267 2.081 -0.1437 0.6294 -0.3014 11314TIP3 H190516 9.964 0.253 2.176 0.6414 1.1503 -0.2186 11314TIP3 H290517 9.929 0.185 2.045 -1.0294 0.6480 0.4594 11315TIP3 OH290518 7.409 3.408 8.840 -0.4844 0.9195 0.1223 11315TIP3 H190519 7.439 3.362 8.762 -1.8166 -0.1166 0.1983 11315TIP3 H290520 7.359 3.482 8.807 -1.4002 0.2449 -0.0229 11316TIP3 OH290521 8.731 0.185 0.041 0.1907 -0.1495 0.0163 11316TIP3 H190522 8.664 0.164 -0.024 -0.6073 0.7287 0.5302 11316TIP3 H290523 8.697 0.150 0.123 -0.1259 1.1725 0.4670 11317TIP3 OH290524 4.145 2.036 2.322 -0.1219 -0.2014 0.2443 11317TIP3 H190525 4.094 2.061 2.245 1.8075 1.0464 -0.6959 11317TIP3 H290526 4.199 1.963 2.292 -0.4322 -0.7025 0.8788 11318TIP3 OH290527 3.855 10.751 1.365 -0.1862 0.2265 -0.1645 11318TIP3 H190528 3.901 10.818 1.416 -0.1793 -0.9087 1.4172 11318TIP3 H290529 3.868 10.777 1.274 1.2170 1.4594 0.3405 11319TIP3 OH290530 9.402 9.587 10.068 -0.0001 -0.3570 -0.5345 11319TIP3 H190531 9.443 9.556 9.987 -0.1614 -0.5799 -0.5324 11319TIP3 H290532 9.315 9.546 10.068 -0.9761 1.5806 -1.4658 11320TIP3 OH290533 5.776 8.695 10.372 -0.2002 -0.3801 -0.4167 11320TIP3 H190534 5.838 8.627 10.399 -0.8734 -0.7358 0.2937 11320TIP3 H290535 5.811 8.729 10.290 2.9648 2.0092 1.6954 11321TIP3 OH290536 4.249 10.639 1.621 -0.3197 -0.3383 -0.0147 11321TIP3 H190537 4.250 10.657 1.715 0.1079 1.1603 -0.2794 11321TIP3 H290538 4.157 10.645 1.596 -0.2171 1.9659 -0.1161 11322TIP3 OH290539 3.835 8.586 10.967 -0.1057 -0.2246 -0.3126 11322TIP3 H190540 3.756 8.531 10.971 1.2985 -2.4793 -1.4291 11322TIP3 H290541 3.903 8.533 11.007 0.9705 1.5491 0.3180 11323TIP3 OH290542 3.150 8.232 8.951 0.4920 0.3455 0.2704 11323TIP3 H190543 3.202 8.300 8.994 0.1216 2.1601 -1.9082 11323TIP3 H290544 3.201 8.209 8.873 0.3506 -1.5340 0.6959 11324TIP3 OH290545 2.419 6.416 11.903 -0.0601 -0.1007 -0.0983 11324TIP3 H190546 2.356 6.370 11.959 -0.7023 -0.9860 -1.5063 11324TIP3 H290547 2.503 6.403 11.947 -0.6679 0.0819 1.1836 11325TIP3 OH290548 6.391 1.524 10.613 0.1646 0.3811 -0.3226 11325TIP3 H190549 6.353 1.484 10.536 0.8745 -0.4951 -0.2375 11325TIP3 H290550 6.353 1.476 10.687 1.1861 -0.3193 -0.2292 11326TIP3 OH290551 3.812 8.143 0.277 -0.2034 -0.3913 -0.0990 11326TIP3 H190552 3.839 8.055 0.306 2.6168 0.1306 -0.8189 11326TIP3 H290553 3.814 8.138 0.181 -0.5961 0.2953 -0.1430 11327TIP3 OH290554 8.349 0.672 10.232 -0.0512 0.2521 0.1047 11327TIP3 H190555 8.349 0.583 10.198 0.3833 0.3315 -0.1058 11327TIP3 H290556 8.440 0.702 10.224 -0.2327 0.7887 -0.0295 11328TIP3 OH290557 2.276 10.324 0.030 0.2633 0.2944 -0.4341 11328TIP3 H190558 2.229 10.304 0.110 0.8747 -0.2010 -0.1853 11328TIP3 H290559 2.240 10.264 -0.035 -0.4516 0.9089 -0.6249 11329TIP3 OH290560 10.785 7.361 9.632 -0.3001 -0.0677 0.1573 11329TIP3 H190561 10.816 7.414 9.558 -2.7904 1.0905 -0.1726 11329TIP3 H290562 10.772 7.424 9.703 1.4853 -1.0738 1.4478 11330TIP3 OH290563 0.191 8.043 12.934 0.5103 -0.1121 0.2914 11330TIP3 H190564 0.261 8.082 12.882 0.7375 -1.1504 -0.1981 11330TIP3 H290565 0.236 8.002 13.008 0.3950 -0.4736 0.1648 11331TIP3 OH290566 11.004 2.895 2.122 -0.5523 -0.1259 -0.2283 11331TIP3 H190567 10.943 2.970 2.125 -1.5956 -0.8696 -1.7503 11331TIP3 H290568 10.968 2.833 2.186 -1.1848 -0.3981 -0.8400 11332TIP3 OH290569 4.255 6.482 8.948 -0.2795 -0.2015 -0.7500 11332TIP3 H190570 4.164 6.477 8.977 0.5276 0.6380 2.2727 11332TIP3 H290571 4.270 6.576 8.933 -0.0522 -0.4008 -1.8334 11333TIP3 OH290572 5.633 10.138 1.099 0.1873 -0.1228 -0.2735 11333TIP3 H190573 5.552 10.173 1.136 0.9965 0.6439 0.8605 11333TIP3 H290574 5.639 10.178 1.012 -2.0346 -2.3822 -1.5965 11334TIP3 OH290575 7.413 2.876 12.851 0.4286 -0.0705 -0.0632 11334TIP3 H190576 7.457 2.946 12.803 0.9144 1.4784 2.4419 11334TIP3 H290577 7.346 2.844 12.791 -0.4501 3.2059 -1.0401 11335TIP3 OH290578 11.377 3.122 2.533 0.4347 0.3913 -0.1640 11335TIP3 H190579 11.416 3.181 2.598 -3.1151 -0.1954 2.8161 11335TIP3 H290580 11.401 3.034 2.564 -0.8548 0.1257 0.1480 11336TIP3 OH290581 7.140 5.623 1.978 -1.0839 -0.1076 -0.2717 11336TIP3 H190582 7.092 5.574 2.044 0.7056 -0.2930 0.9812 11336TIP3 H290583 7.088 5.702 1.964 -1.4484 -0.0036 1.4793 11337TIP3 OH290584 7.557 7.849 10.112 -0.1631 -0.1495 0.2054 11337TIP3 H190585 7.499 7.779 10.081 1.1086 -1.9137 1.5512 11337TIP3 H290586 7.524 7.872 10.199 0.2824 -0.1481 0.3809 11338TIP3 OH290587 9.572 0.603 11.582 0.1663 0.2330 -0.0515 11338TIP3 H190588 9.507 0.670 11.561 -0.4084 -0.4903 -0.6299 11338TIP3 H290589 9.534 0.556 11.656 1.5392 1.8647 1.8162 11339TIP3 OH290590 5.206 2.522 12.277 0.0638 0.1843 0.2415 11339TIP3 H190591 5.110 2.521 12.287 0.2171 -0.0737 2.1301 11339TIP3 H290592 5.224 2.602 12.228 -0.9301 2.3540 3.1143 11340TIP3 OH290593 4.901 1.806 2.367 0.0353 0.4165 0.9707 11340TIP3 H190594 4.867 1.745 2.301 1.0022 0.4956 0.3778 11340TIP3 H290595 4.874 1.767 2.451 0.4279 -0.7121 0.5988 11341TIP3 OH290596 2.190 3.045 12.067 -0.2334 -0.2447 -0.2298 11341TIP3 H190597 2.172 3.124 12.118 -0.9898 -1.4117 1.4310 11341TIP3 H290598 2.105 3.019 12.032 0.0154 -0.2841 -0.8058 11342TIP3 OH290599 2.134 11.526 0.306 -0.1562 0.7466 0.0825 11342TIP3 H190600 2.206 11.526 0.243 -1.6081 0.3876 -1.6575 11342TIP3 H290601 2.176 11.504 0.390 1.3920 -2.4575 -1.3545 11343TIP3 OH290602 4.643 5.687 0.684 0.0749 -0.3242 -0.8182 11343TIP3 H190603 4.612 5.754 0.623 -0.7548 0.4573 0.4091 11343TIP3 H290604 4.736 5.704 0.693 -0.0849 0.5489 -0.6911 11344TIP3 OH290605 6.300 2.318 9.217 -0.0442 -0.4368 -0.4339 11344TIP3 H190606 6.243 2.305 9.292 -2.2627 1.4928 -1.6739 11344TIP3 H290607 6.252 2.280 9.143 0.9396 -0.0849 -1.2820 11345TIP3 OH290608 3.437 5.578 1.007 0.1209 0.2092 0.0006 11345TIP3 H190609 3.411 5.634 0.934 1.1223 2.7602 1.4956 11345TIP3 H290610 3.355 5.543 1.041 -0.4441 -0.0770 -1.5531 11346TIP3 OH290611 6.241 4.918 9.515 0.1075 -0.7313 0.2494 11346TIP3 H190612 6.156 4.963 9.516 -0.9101 -2.5271 -0.3091 11346TIP3 H290613 6.234 4.854 9.586 0.7568 -1.3092 -0.2037 11347TIP3 OH290614 3.691 8.027 8.450 -0.2182 0.1116 -0.7486 11347TIP3 H190615 3.733 8.062 8.529 0.7515 -1.1382 -0.6814 11347TIP3 H290616 3.734 8.073 8.378 0.6627 -0.5317 -0.6410 11348TIP3 OH290617 2.762 3.340 0.643 0.4388 0.5624 -0.0161 11348TIP3 H190618 2.831 3.294 0.692 0.5885 0.4086 -0.3672 11348TIP3 H290619 2.793 3.430 0.637 0.1299 0.7257 0.7016 11349TIP3 OH290620 0.441 2.371 1.577 -0.3008 -0.3070 -0.3295 11349TIP3 H190621 0.412 2.422 1.652 -0.1290 1.0070 -1.1197 11349TIP3 H290622 0.378 2.390 1.508 -0.3595 -1.3556 -0.5899 11350TIP3 OH290623 11.572 10.565 4.607 0.3970 0.2534 -0.6862 11350TIP3 H190624 11.596 10.473 4.605 0.6241 0.2864 0.0050 11350TIP3 H290625 11.630 10.607 4.543 2.2834 0.3287 0.9440 11351TIP3 OH290626 10.635 0.297 10.810 -0.2489 0.0262 -0.4184 11351TIP3 H190627 10.539 0.294 10.804 -0.3291 1.6590 -0.4478 11351TIP3 H290628 10.652 0.345 10.892 0.5148 0.9656 -1.1041 11352TIP3 OH290629 8.374 3.195 11.802 -0.7900 1.2188 -0.4509 11352TIP3 H190630 8.384 3.166 11.893 -2.3168 0.4773 -0.4831 11352TIP3 H290631 8.414 3.282 11.800 2.1753 -0.0345 0.1191 11353TIP3 OH290632 2.714 1.778 3.826 0.1872 0.0010 0.1962 11353TIP3 H190633 2.666 1.760 3.906 1.0780 -1.8238 0.3694 11353TIP3 H290634 2.725 1.873 3.825 -0.8699 0.1624 1.6077 11354TIP3 OH290635 8.624 10.647 8.356 0.7914 0.1333 -0.3902 11354TIP3 H190636 8.652 10.726 8.308 3.2316 -0.0867 0.5386 11354TIP3 H290637 8.681 10.644 8.433 -0.8337 -1.3059 0.8331 11355TIP3 OH290638 3.678 2.160 1.744 -0.2349 0.0530 0.2825 11355TIP3 H190639 3.622 2.234 1.720 1.0573 1.2441 0.7667 11355TIP3 H290640 3.731 2.193 1.817 1.4169 -0.8326 -0.4541 11356TIP3 OH290641 6.184 8.031 11.293 0.2702 0.7407 -0.2770 11356TIP3 H190642 6.136 8.062 11.216 -0.6639 3.2735 1.1779 11356TIP3 H290643 6.175 8.103 11.356 -0.3360 -1.8055 2.7842 11357TIP3 OH290644 4.475 9.741 3.734 -0.0949 -0.0249 -0.4368 11357TIP3 H190645 4.467 9.712 3.643 0.0196 -1.4976 -0.0105 11357TIP3 H290646 4.478 9.836 3.729 0.4087 -0.0932 -2.0130 11358TIP3 OH290647 2.965 3.580 2.407 -0.0408 0.6347 -0.2711 11358TIP3 H190648 3.032 3.632 2.451 0.2439 1.7241 -1.8757 11358TIP3 H290649 2.884 3.601 2.452 0.4485 0.6027 0.6336 11359TIP3 OH290650 2.508 2.689 2.029 -0.0754 0.3180 0.5096 11359TIP3 H190651 2.543 2.770 1.994 0.6911 0.4328 1.4991 11359TIP3 H290652 2.414 2.702 2.031 0.0549 1.2886 0.8887 11360TIP3 OH290653 8.811 3.223 0.923 -0.1226 -0.3893 -0.2611 11360TIP3 H190654 8.872 3.270 0.981 -2.1826 -0.3108 2.0224 11360TIP3 H290655 8.836 3.250 0.835 2.6898 0.1203 0.5669 11361TIP3 OH290656 9.021 1.619 3.854 0.0556 -0.5085 0.8327 11361TIP3 H190657 9.105 1.608 3.810 -0.1375 -0.1846 0.3778 11361TIP3 H290658 9.035 1.690 3.917 0.4375 -1.2254 1.5756 11362TIP3 OH290659 3.943 9.073 0.533 0.1216 0.1027 0.3541 11362TIP3 H190660 3.848 9.067 0.543 -0.1390 -0.4204 -1.8547 11362TIP3 H290661 3.975 9.097 0.620 -1.7416 -2.6589 1.9675 11363TIP3 OH290662 4.279 2.982 11.940 -0.4242 -0.1352 0.0078 11363TIP3 H190663 4.209 3.046 11.929 0.7615 0.8945 -1.8786 11363TIP3 H290664 4.312 2.966 11.852 0.2892 -2.2791 0.5939 11364TIP3 OH290665 5.684 8.115 3.194 0.2742 -0.3641 -0.3081 11364TIP3 H190666 5.627 8.129 3.118 1.2082 0.2954 -0.9002 11364TIP3 H290667 5.763 8.164 3.174 0.6087 -0.3405 1.0217 11365TIP3 OH290668 1.055 1.508 10.529 0.1403 0.0940 -0.3665 11365TIP3 H190669 0.996 1.520 10.603 1.6010 -2.3540 1.3624 11365TIP3 H290670 0.998 1.478 10.457 -0.8683 -1.5185 1.0278 11366TIP3 OH290671 9.200 7.273 0.234 0.2322 0.1563 -0.3716 11366TIP3 H190672 9.226 7.260 0.326 0.4098 -0.9719 -0.5693 11366TIP3 H290673 9.146 7.352 0.236 0.1215 0.0760 0.7334 11367TIP3 OH290674 5.640 7.960 8.981 -0.4722 0.3345 0.6582 11367TIP3 H190675 5.668 8.048 8.955 0.7872 -0.3427 -0.4161 11367TIP3 H290676 5.717 7.922 9.022 -1.1395 -0.1369 1.4970 11368TIP3 OH290677 5.937 8.283 8.911 -0.0801 0.1884 -0.2682 11368TIP3 H190678 5.999 8.231 8.963 -1.4655 -0.4599 0.7928 11368TIP3 H290679 5.987 8.308 8.832 1.5864 -0.1036 0.6473 11369TIP3 OH290680 0.995 8.232 12.374 -0.6475 -0.4556 0.1538 11369TIP3 H190681 0.979 8.210 12.282 1.4606 -0.7109 -0.2128 11369TIP3 H290682 1.012 8.147 12.416 -0.7900 -0.2646 0.6015 11370TIP3 OH290683 10.580 8.235 10.527 0.1468 0.0741 -0.0262 11370TIP3 H190684 10.658 8.204 10.572 1.2540 2.1196 -0.4536 11370TIP3 H290685 10.589 8.203 10.437 0.4226 0.1992 -0.0419 11371TIP3 OH290686 10.958 10.125 10.238 -0.6558 0.4034 -0.2029 11371TIP3 H190687 10.931 10.040 10.273 -0.5801 0.2265 -0.5734 11371TIP3 H290688 11.039 10.107 10.190 1.2116 1.2225 2.4167 11372TIP3 OH290689 2.183 8.144 10.672 0.0080 0.2221 0.4598 11372TIP3 H190690 2.205 8.207 10.604 1.1124 0.2087 0.7774 11372TIP3 H290691 2.147 8.197 10.743 4.1466 1.1396 2.1943 11373TIP3 OH290692 8.033 9.099 10.678 -0.0902 -0.0073 0.0183 11373TIP3 H190693 8.062 9.159 10.745 1.0382 1.1845 -1.4689 11373TIP3 H290694 8.038 9.012 10.719 0.7240 0.6601 1.3811 11374TIP3 OH290695 9.295 2.415 11.484 0.1553 0.3872 0.0292 11374TIP3 H190696 9.242 2.370 11.550 0.4564 -0.7220 -0.4668 11374TIP3 H290697 9.281 2.508 11.502 1.7512 0.1960 2.9451 11375TIP3 OH290698 8.497 10.585 4.250 0.7393 -0.5031 0.7520 11375TIP3 H190699 8.411 10.554 4.280 0.7097 0.7162 2.0329 11375TIP3 H290700 8.478 10.628 4.166 0.2475 -1.0230 0.5895 11376TIP3 OH290701 3.144 6.974 11.316 0.0594 0.0857 -0.4459 11376TIP3 H190702 3.082 7.039 11.349 0.7580 1.4949 -1.7711 11376TIP3 H290703 3.152 6.994 11.223 -0.0866 -2.2672 -1.0403 11377TIP3 OH290704 10.195 3.393 3.005 -0.0997 -0.0760 0.3215 11377TIP3 H190705 10.213 3.431 3.091 -0.5610 0.0103 0.3812 11377TIP3 H290706 10.157 3.308 3.023 3.2570 -1.7722 0.1941 11378TIP3 OH290707 1.866 4.461 0.527 0.0760 -0.2837 0.1305 11378TIP3 H190708 1.907 4.534 0.480 -0.0760 0.1863 0.7119 11378TIP3 H290709 1.802 4.503 0.585 -1.3401 -1.0013 -0.8528 11379TIP3 OH290710 4.283 0.261 10.964 -0.2196 -0.0431 -0.5804 11379TIP3 H190711 4.248 0.194 10.905 0.3613 -0.0475 -0.9309 11379TIP3 H290712 4.376 0.268 10.940 -0.2658 0.8618 -0.5242 11380TIP3 OH290713 8.069 5.657 9.741 0.0292 0.3429 0.1830 11380TIP3 H190714 8.036 5.607 9.666 2.3056 0.0532 -0.6814 11380TIP3 H290715 8.067 5.748 9.712 -0.9191 0.4411 0.5162 11381TIP3 OH290716 1.039 5.639 4.678 0.6447 -0.1458 0.4097 11381TIP3 H190717 1.041 5.708 4.611 2.5569 1.4369 1.9890 11381TIP3 H290718 0.946 5.625 4.696 0.2040 1.9486 -0.0487 11382TIP3 OH290719 6.450 0.382 1.316 0.7488 -0.1955 0.6209 11382TIP3 H190720 6.453 0.476 1.295 -0.2126 -0.1332 0.7230 11382TIP3 H290721 6.364 0.370 1.358 1.0725 -1.0305 1.0554 11383TIP3 OH290722 3.403 11.578 1.516 0.7567 0.3620 -0.5281 11383TIP3 H190723 3.421 11.485 1.508 1.4638 0.5999 -2.0849 11383TIP3 H290724 3.489 11.619 1.521 0.4495 0.9315 0.3545 11384TIP3 OH290725 5.032 3.900 2.191 0.1137 0.9936 0.2024 11384TIP3 H190726 5.050 3.953 2.268 -0.6708 -0.0525 1.1290 11384TIP3 H290727 5.094 3.932 2.125 0.3605 2.3396 1.0447 11385TIP3 OH290728 5.097 6.580 12.016 -0.3619 -0.1552 -0.2440 11385TIP3 H190729 5.098 6.646 12.084 2.7562 0.0116 -0.3357 11385TIP3 H290730 5.137 6.503 12.056 0.6497 -0.3572 -1.5555 11386TIP3 OH290731 2.069 3.997 0.703 0.3695 -0.3144 0.1324 11386TIP3 H190732 1.979 4.028 0.693 0.8589 0.9108 -0.6392 11386TIP3 H290733 2.060 3.903 0.714 -1.0059 -0.2269 -0.0152 11387TIP3 OH290734 0.235 1.254 10.637 -0.5098 0.1261 -0.2429 11387TIP3 H190735 0.285 1.256 10.719 -1.8055 -3.0708 0.7845 11387TIP3 H290736 0.149 1.289 10.660 -0.2704 1.1484 -0.8180 11388TIP3 OH290737 10.656 1.649 3.353 0.0788 0.0683 -0.4864 11388TIP3 H190738 10.643 1.569 3.403 -0.7720 -0.4631 -1.5289 11388TIP3 H290739 10.700 1.621 3.273 2.7558 1.1005 0.5012 11389TIP3 OH290740 9.624 6.793 11.749 -0.4829 0.0286 -0.8678 11389TIP3 H190741 9.718 6.798 11.730 -0.0818 2.6470 1.1565 11389TIP3 H290742 9.582 6.822 11.667 0.6199 0.9506 -1.1387 11390TIP3 OH290743 3.498 0.478 10.919 0.2123 -0.7109 -0.1003 11390TIP3 H190744 3.591 0.459 10.906 0.3571 -0.3282 0.3500 11390TIP3 H290745 3.478 0.548 10.857 0.6346 0.3572 0.9387 11391TIP3 OH290746 6.451 11.033 2.574 -0.0478 -0.3242 0.0304 11391TIP3 H190747 6.520 11.093 2.598 -0.6506 0.7595 -0.8335 11391TIP3 H290748 6.460 11.022 2.479 -0.0985 -1.4103 0.1350 11392TIP3 OH290749 5.278 11.141 11.930 0.4346 0.3202 0.2290 11392TIP3 H190750 5.251 11.171 12.017 0.8516 0.4646 0.3120 11392TIP3 H290751 5.197 11.140 11.879 0.2674 0.7124 0.4802 11393TIP3 OH290752 7.283 1.619 0.701 -0.3118 -0.3801 -0.4114 11393TIP3 H190753 7.320 1.533 0.723 0.8467 0.3897 0.8210 11393TIP3 H290754 7.360 1.673 0.681 -1.0351 0.3376 -1.3154 11394TIP3 OH290755 8.622 10.435 3.125 0.1157 0.0332 0.1118 11394TIP3 H190756 8.541 10.388 3.146 0.3274 0.1347 1.2334 11394TIP3 H290757 8.670 10.436 3.208 1.6187 -0.7069 -0.7214 11395TIP3 OH290758 7.749 10.878 4.816 -0.2864 -0.0155 0.2843 11395TIP3 H190759 7.705 10.915 4.739 0.1833 1.0109 0.4881 11395TIP3 H290760 7.791 10.953 4.858 0.2765 -0.7145 1.0094 11396TIP3 OH290761 2.039 7.404 10.598 0.7860 0.5299 -0.2768 11396TIP3 H190762 1.967 7.385 10.537 -1.3136 -0.1053 2.2133 11396TIP3 H290763 2.071 7.318 10.624 3.1186 0.7966 -1.9247 11397TIP3 OH290764 6.868 3.850 9.109 0.0114 -0.0856 0.3113 11397TIP3 H190765 6.841 3.826 9.197 1.4472 1.3514 1.2108 11397TIP3 H290766 6.790 3.890 9.070 -1.2922 -2.6731 0.0710 11398TIP3 OH290767 6.299 4.126 3.017 -0.2389 0.1285 -0.3328 11398TIP3 H190768 6.282 4.120 3.111 -0.3112 1.2291 -0.2639 11398TIP3 H290769 6.276 4.039 2.983 -0.9327 -0.0503 0.5529 11399TIP3 OH290770 1.000 11.672 2.739 0.5434 0.1850 0.2558 11399TIP3 H190771 0.925 11.612 2.742 0.0058 0.6349 -2.0117 11399TIP3 H290772 1.076 11.615 2.727 0.2971 -0.1769 0.3946 11400TIP3 OH290773 0.828 2.554 0.305 0.0208 0.1725 0.0693 11400TIP3 H190774 0.891 2.482 0.316 -0.9660 -1.0222 -1.5725 11400TIP3 H290775 0.752 2.528 0.357 0.4503 1.1016 1.1983 11401TIP3 OH290776 1.745 6.811 9.983 -1.1908 -0.1015 0.6107 11401TIP3 H190777 1.834 6.845 9.991 -1.4001 0.4107 0.8040 11401TIP3 H290778 1.734 6.791 9.890 -0.7833 -0.4277 0.6283 11402TIP3 OH290779 0.450 5.922 11.015 0.2102 0.3297 -0.4463 11402TIP3 H190780 0.410 5.875 10.942 1.3262 -1.2122 -0.1148 11402TIP3 H290781 0.378 5.971 11.054 -1.5175 -2.6726 0.4109 11403TIP3 OH290782 7.917 11.777 9.660 0.1217 0.0897 -0.1520 11403TIP3 H190783 7.860 11.824 9.599 0.8696 1.1154 -0.0796 11403TIP3 H290784 7.934 11.838 9.731 0.2914 -0.6521 0.4649 11404TIP3 OH290785 3.202 0.504 3.645 -0.5090 -0.3396 0.0979 11404TIP3 H190786 3.113 0.481 3.618 0.0416 -0.1273 -2.0481 11404TIP3 H290787 3.193 0.587 3.690 -1.2072 0.7188 -1.8735 11405TIP3 OH290788 0.359 4.531 11.294 -0.2851 0.5506 -0.1715 11405TIP3 H190789 0.397 4.492 11.216 -0.8341 -2.0228 0.7544 11405TIP3 H290790 0.434 4.556 11.348 0.1087 -0.3084 -0.3058 11406TIP3 OH290791 5.316 6.903 3.493 0.3465 -0.9894 -0.3137 11406TIP3 H190792 5.271 6.981 3.461 1.3246 0.5371 1.7226 11406TIP3 H290793 5.247 6.841 3.514 -0.7057 0.4478 0.6656 11407TIP3 OH290794 8.788 9.979 10.907 0.4856 -0.1648 0.0981 11407TIP3 H190795 8.784 10.074 10.910 0.8776 -0.1523 0.3974 11407TIP3 H290796 8.697 9.950 10.899 0.4735 0.2859 -2.1692 11408TIP3 OH290797 1.358 8.578 10.903 -0.3669 -0.7007 -0.7339 11408TIP3 H190798 1.273 8.545 10.875 -0.2998 0.4243 -2.4238 11408TIP3 H290799 1.347 8.673 10.909 0.7151 -0.5467 -0.8479 11409TIP3 OH290800 1.463 5.013 10.286 0.3866 -0.0689 -0.0431 11409TIP3 H190801 1.517 5.019 10.208 2.1431 -0.0057 1.1223 11409TIP3 H290802 1.524 4.989 10.356 -1.1408 -0.2502 1.2970 11410TIP3 OH290803 5.983 8.172 12.117 0.3059 0.1187 0.2847 11410TIP3 H190804 6.070 8.211 12.125 0.3724 -0.0316 0.2897 11410TIP3 H290805 5.984 8.097 12.176 0.1282 0.1929 0.3855 11411TIP3 OH290806 2.761 10.537 3.469 0.5529 -0.4201 -0.1341 11411TIP3 H190807 2.830 10.594 3.436 0.4903 -0.6296 -0.6339 11411TIP3 H290808 2.682 10.567 3.424 0.6214 -1.2740 -0.8521 11412TIP3 OH290809 10.662 10.677 1.728 0.2529 -0.1682 -0.7978 11412TIP3 H190810 10.666 10.760 1.777 -0.3282 0.3037 -1.5168 11412TIP3 H290811 10.617 10.617 1.786 1.4827 -0.2626 0.1014 11413TIP3 OH290812 8.203 0.160 10.107 0.0802 0.1150 0.3868 11413TIP3 H190813 8.192 0.065 10.099 -1.0175 0.2946 -0.7317 11413TIP3 H290814 8.138 0.186 10.172 -1.2253 0.3241 -0.9355 11414TIP3 OH290815 4.056 0.472 -0.014 0.2793 0.4033 -0.0029 11414TIP3 H190816 4.128 0.507 0.038 0.3016 -0.7962 0.8219 11414TIP3 H290817 3.982 0.530 0.006 0.2804 -0.0315 1.4178 11415TIP3 OH290818 2.384 10.945 2.769 -0.0123 -0.2701 0.1832 11415TIP3 H190819 2.463 10.916 2.722 0.5796 -0.2210 1.1255 11415TIP3 H290820 2.330 10.985 2.701 1.2668 0.7038 -0.3064 11416TIP3 OH290821 9.591 1.636 11.611 -0.1753 -0.5240 -0.1409 11416TIP3 H190822 9.541 1.688 11.674 -0.0126 0.4387 -0.7809 11416TIP3 H290823 9.677 1.677 11.610 0.6648 -2.1544 0.9410 11417TIP3 OH290824 0.083 0.402 12.609 0.4321 0.5483 -0.3767 11417TIP3 H190825 0.163 0.389 12.558 0.1116 -1.7695 -0.4035 11417TIP3 H290826 0.113 0.438 12.692 1.5033 -0.0344 -0.4915 11418TIP3 OH290827 5.089 7.523 12.818 -0.8547 0.1952 -0.1378 11418TIP3 H190828 5.169 7.488 12.778 -1.5427 -2.8143 0.8073 11418TIP3 H290829 5.024 7.521 12.748 -1.2438 -1.9848 0.2142 11419TIP3 OH290830 11.901 2.448 10.911 0.3782 0.5012 0.5680 11419TIP3 H190831 11.896 2.540 10.883 3.2724 0.2246 -1.2920 11419TIP3 H290832 11.840 2.402 10.854 -2.5813 1.3520 2.7741 11420TIP3 OH290833 5.020 4.008 11.952 -0.0098 0.2216 0.7187 11420TIP3 H190834 4.967 3.934 11.922 -0.5367 0.9226 -0.1503 11420TIP3 H290835 5.063 3.977 12.031 -2.3038 -0.1568 1.9163 11421TIP3 OH290836 9.366 9.633 3.429 -0.2596 -0.2605 0.2082 11421TIP3 H190837 9.413 9.563 3.474 -0.5293 -0.3807 0.3054 11421TIP3 H290838 9.278 9.598 3.416 0.2468 -0.9181 -1.9473 11422TIP3 OH290839 7.716 3.969 0.311 -0.3810 0.0206 -0.1372 11422TIP3 H190840 7.720 4.000 0.401 -1.1541 1.0874 -0.4512 11422TIP3 H290841 7.696 3.876 0.318 -4.0129 0.7015 0.8062 11423TIP3 OH290842 10.024 9.783 0.300 -0.1345 0.1079 0.5825 11423TIP3 H190843 10.068 9.765 0.383 -1.5649 0.9086 1.5498 11423TIP3 H290844 9.983 9.869 0.313 1.2754 1.2189 -1.6747 11424TIP3 OH290845 7.251 3.810 2.311 -1.0484 0.5095 -0.6028 11424TIP3 H190846 7.337 3.837 2.281 -1.3337 0.5394 -1.4277 11424TIP3 H290847 7.268 3.754 2.386 -0.1469 -1.3640 -2.1124 11425TIP3 OH290848 7.463 11.449 4.243 -0.5381 0.1149 0.7498 11425TIP3 H190849 7.556 11.454 4.266 -0.4733 -0.3622 0.6026 11425TIP3 H290850 7.458 11.482 4.153 -0.1842 -1.8467 -0.0387 11426TIP3 OH290851 6.098 5.546 11.809 0.1633 -0.1554 0.1130 11426TIP3 H190852 6.032 5.477 11.819 0.8676 -0.5583 2.7915 11426TIP3 H290853 6.142 5.526 11.726 -1.7077 -1.0413 -0.7271 11427TIP3 OH290854 1.181 10.898 0.749 0.3822 -0.3930 0.4400 11427TIP3 H190855 1.231 10.948 0.685 1.7634 -1.3091 0.7459 11427TIP3 H290856 1.118 10.960 0.785 -0.1047 0.2668 -1.4404 11428TIP3 OH290857 9.485 7.540 11.711 -0.1228 -0.4010 -0.9031 11428TIP3 H190858 9.495 7.526 11.805 -1.1658 1.3723 -0.4713 11428TIP3 H290859 9.401 7.586 11.703 -0.7153 -1.7008 -2.8322 11429TIP3 OH290860 0.174 9.392 1.181 0.0872 0.3824 0.0883 11429TIP3 H190861 0.222 9.318 1.143 -2.8533 -0.9323 -1.3964 11429TIP3 H290862 0.087 9.358 1.200 -1.5077 3.4772 -0.8878 11430TIP3 OH290863 7.499 8.803 0.670 -0.0584 -0.1630 0.8957 11430TIP3 H190864 7.583 8.768 0.701 0.7079 0.5842 -0.2303 11430TIP3 H290865 7.470 8.861 0.740 -0.0161 -0.9831 1.6162 11431TIP3 OH290866 5.213 2.949 11.870 -0.7000 0.6834 -0.0316 11431TIP3 H190867 5.228 2.936 11.776 -0.7362 1.5469 -0.1615 11431TIP3 H290868 5.190 2.862 11.902 0.9908 0.0274 -0.5000 11432TIP3 OH290869 7.019 7.148 4.105 -0.1508 -0.2552 -0.4092 11432TIP3 H190870 7.094 7.089 4.112 -1.1436 -1.3814 1.6500 11432TIP3 H290871 6.946 7.098 4.140 -1.1165 2.0613 1.0823 11433TIP3 OH290872 5.952 0.361 0.699 0.1332 0.0084 0.2594 11433TIP3 H190873 5.970 0.427 0.766 1.4451 2.8340 -2.5696 11433TIP3 H290874 5.866 0.326 0.721 0.4956 0.8036 3.3254 11434TIP3 OH290875 3.874 9.885 11.743 -0.6210 0.5573 0.5751 11434TIP3 H190876 3.904 9.913 11.830 2.0964 1.1987 -0.4644 11434TIP3 H290877 3.911 9.949 11.683 -3.0777 0.5627 -1.0526 11435TIP3 OH290878 3.349 6.049 2.492 0.1528 0.2521 0.4174 11435TIP3 H190879 3.375 5.971 2.442 3.4346 1.1070 0.5171 11435TIP3 H290880 3.361 6.122 2.430 -0.6909 0.8852 0.9783 11436TIP3 OH290881 8.453 5.844 9.369 -0.2317 -0.4860 0.2445 11436TIP3 H190882 8.454 5.762 9.320 1.9221 0.6720 -1.8479 11436TIP3 H290883 8.445 5.912 9.302 -2.4169 1.0661 1.9519 11437TIP3 OH290884 0.737 3.312 12.349 -0.4920 0.7976 0.1623 11437TIP3 H190885 0.652 3.327 12.390 -1.2368 -1.8974 -0.2163 11437TIP3 H290886 0.727 3.229 12.303 2.6329 -0.1018 0.8770 11438TIP3 OH290887 4.491 9.471 3.989 -0.1918 -0.3962 -0.2081 11438TIP3 H190888 4.544 9.541 4.025 -0.6835 0.3124 -0.8197 11438TIP3 H290889 4.421 9.516 3.941 -0.5526 -1.3020 -0.5611 11439TIP3 OH290890 2.495 4.055 9.319 -0.4470 0.2287 -0.4209 11439TIP3 H190891 2.502 3.962 9.339 -1.0636 0.2170 -0.2601 11439TIP3 H290892 2.575 4.075 9.270 0.3002 -0.1008 0.6320 11440TIP3 OH290893 7.846 1.224 12.339 -0.4042 0.2299 -0.3293 11440TIP3 H190894 7.881 1.160 12.276 -0.7277 1.9168 -2.3179 11440TIP3 H290895 7.811 1.170 12.410 1.0800 -1.7209 -0.9886 11441TIP3 OH290896 9.197 6.538 10.572 0.2002 0.2081 -0.1835 11441TIP3 H190897 9.184 6.443 10.579 0.6699 0.0519 -1.1461 11441TIP3 H290898 9.277 6.555 10.623 -0.4014 0.2386 0.7631 11442TIP3 OH290899 11.205 1.825 9.735 0.3915 -0.0888 -0.3328 11442TIP3 H190900 11.162 1.749 9.697 -2.2327 0.8145 0.5839 11442TIP3 H290901 11.231 1.879 9.660 0.2850 -0.8336 -0.9168 11443TIP3 OH290902 10.573 10.252 3.159 -0.0824 -0.1490 -0.2231 11443TIP3 H190903 10.507 10.188 3.185 -1.6655 1.4254 -0.1442 11443TIP3 H290904 10.603 10.223 3.073 2.9451 -3.6985 1.7273 11444TIP3 OH290905 2.177 11.768 10.313 0.1186 -0.1391 0.4626 11444TIP3 H190906 2.105 11.808 10.361 -0.0821 1.9621 -1.4734 11444TIP3 H290907 2.151 11.772 10.221 2.2596 -0.2413 -0.2099 11445TIP3 OH290908 8.463 10.922 2.873 0.2283 0.1185 0.1701 11445TIP3 H190909 8.514 10.932 2.793 -0.5039 0.0074 -0.3097 11445TIP3 H290910 8.441 11.012 2.898 0.6148 0.1656 0.3591 11446TIP3 OH290911 5.667 8.919 9.405 0.4953 -0.9610 0.4305 11446TIP3 H190912 5.727 8.965 9.463 0.4473 -1.3915 0.8255 11446TIP3 H290913 5.714 8.913 9.322 0.1890 0.4956 0.1260 11447TIP3 OH290914 2.523 9.138 0.632 -0.0201 -0.2321 0.2752 11447TIP3 H190915 2.450 9.082 0.658 0.0106 -1.9935 -2.9125 11447TIP3 H290916 2.598 9.104 0.681 -1.1303 1.7668 3.8000 11448TIP3 OH290917 2.493 4.163 2.844 0.7617 0.5182 -0.0345 11448TIP3 H190918 2.572 4.215 2.837 0.7548 0.4283 -0.9274 11448TIP3 H290919 2.489 4.136 2.936 1.1028 1.5432 0.2903 11449TIP3 OH290920 6.721 1.971 8.953 -0.6667 -0.0806 -0.4987 11449TIP3 H190921 6.691 2.034 9.018 -1.5919 0.5209 -1.4696 11449TIP3 H290922 6.793 1.924 8.995 -2.3286 -0.8884 1.5656 11450TIP3 OH290923 0.490 6.156 2.272 -0.2338 -0.0669 -0.3486 11450TIP3 H190924 0.485 6.226 2.336 -0.2774 0.0391 -0.4676 11450TIP3 H290925 0.580 6.159 2.240 0.3252 -1.2652 0.9917 11451TIP3 OH290926 11.399 1.053 2.275 -0.3077 -0.6007 -0.4689 11451TIP3 H190927 11.317 1.041 2.323 -1.3754 0.4610 -1.9336 11451TIP3 H290928 11.387 1.134 2.225 1.2820 -0.8964 -1.4239 11452TIP3 OH290929 11.751 1.954 2.373 0.3233 -0.6175 -0.0022 11452TIP3 H190930 11.724 1.972 2.464 0.4811 -1.5219 0.2303 11452TIP3 H290931 11.799 2.033 2.347 -0.3329 -0.0560 0.4565 11453TIP3 OH290932 1.162 4.884 11.544 -0.4140 0.0200 0.7614 11453TIP3 H190933 1.122 4.964 11.511 0.9666 1.3729 2.2113 11453TIP3 H290934 1.148 4.888 11.639 1.9781 -0.0821 1.1724 11454TIP3 OH290935 1.545 10.659 3.388 0.0239 -0.2551 -0.3645 11454TIP3 H190936 1.449 10.657 3.392 -0.2685 3.6652 -1.7058 11454TIP3 H290937 1.566 10.614 3.306 -0.8122 0.2105 -0.8481 11455TIP3 OH290938 3.020 8.448 11.227 0.1248 -0.1193 -0.1094 11455TIP3 H190939 2.990 8.434 11.317 -1.0931 -0.2100 -0.5119 11455TIP3 H290940 3.013 8.542 11.214 -0.4129 -0.1951 -0.3547 11456TIP3 OH290941 10.153 10.231 9.122 -0.0424 -0.3465 0.1964 11456TIP3 H190942 10.225 10.176 9.152 -0.4544 -1.2238 -0.3764 11456TIP3 H290943 10.166 10.315 9.167 -0.8832 -1.6960 3.2275 11457TIP3 OH290944 8.241 1.172 2.228 -0.0752 -0.2701 0.8144 11457TIP3 H190945 8.219 1.161 2.135 -2.0148 2.5630 0.8075 11457TIP3 H290946 8.314 1.234 2.228 1.5694 -2.0877 1.2123 11458TIP3 OH290947 11.734 4.003 1.616 -0.2775 -0.4777 -0.5065 11458TIP3 H190948 11.751 3.980 1.525 2.3474 -1.4158 0.1395 11458TIP3 H290949 11.730 3.919 1.662 1.7482 0.0164 0.7002 11459TIP3 OH290950 11.523 10.265 1.926 0.2278 0.2717 0.1072 11459TIP3 H190951 11.496 10.351 1.894 -0.8472 -0.0464 0.1255 11459TIP3 H290952 11.487 10.260 2.015 0.3115 -0.1875 0.1160 11460TIP3 OH290953 2.522 4.327 4.333 0.0068 -0.3855 0.4591 11460TIP3 H190954 2.456 4.383 4.290 0.3643 -0.3445 -0.0394 11460TIP3 H290955 2.578 4.389 4.379 1.3666 -0.1580 -1.3863 11461TIP3 OH290956 5.318 10.966 12.628 -0.2010 0.1604 0.0920 11461TIP3 H190957 5.377 11.026 12.673 0.1843 0.4630 -0.7840 11461TIP3 H290958 5.330 10.882 12.672 -0.3817 0.6033 1.0110 11462TIP3 OH290959 1.590 7.980 2.726 0.2430 0.1381 -0.0885 11462TIP3 H190960 1.541 8.062 2.724 0.9368 0.6548 1.9717 11462TIP3 H290961 1.656 7.990 2.657 0.7020 1.5707 0.5259 11463TIP3 OH290962 9.926 9.947 4.090 0.2560 -0.1969 0.2121 11463TIP3 H190963 10.006 9.917 4.046 1.1597 2.0526 0.1898 11463TIP3 H290964 9.863 9.959 4.019 1.1230 1.6178 -0.3119 11464TIP3 OH290965 6.117 11.616 11.706 0.9925 -0.4578 0.3815 11464TIP3 H190966 6.061 11.551 11.747 1.3981 -0.9123 0.2175 11464TIP3 H290967 6.154 11.665 11.779 -1.1886 1.2144 0.4714 11465TIP3 OH290968 10.635 11.685 1.348 -0.7288 0.2981 -0.1469 11465TIP3 H190969 10.693 11.662 1.276 -0.4276 -1.5164 0.6186 11465TIP3 H290970 10.637 11.781 1.350 3.4862 0.4175 0.7548 11466TIP3 OH290971 10.613 11.258 1.131 -0.2566 -0.5303 0.0104 11466TIP3 H190972 10.643 11.212 1.209 1.7768 -0.3882 -0.6110 11466TIP3 H290973 10.654 11.210 1.058 -1.4418 -0.1777 -0.9197 11467TIP3 OH290974 10.008 2.764 3.709 -0.4991 0.4347 0.0425 11467TIP3 H190975 10.044 2.849 3.734 -0.6400 0.1203 1.3727 11467TIP3 H290976 9.979 2.724 3.791 -2.0252 -0.1839 -0.7403 11468TIP3 OH290977 1.267 4.669 3.934 0.4123 -0.1556 0.5732 11468TIP3 H190978 1.258 4.760 3.906 -2.2262 -0.3190 0.6680 11468TIP3 H290979 1.212 4.620 3.873 0.1982 -1.4058 1.7373 11469TIP3 OH290980 7.285 4.597 1.816 -0.3478 0.5533 0.6344 11469TIP3 H190981 7.328 4.682 1.828 -0.5515 0.9287 -1.1469 11469TIP3 H290982 7.332 4.556 1.744 -1.1205 -0.2863 0.5960 11470TIP3 OH290983 7.926 7.671 0.124 -0.8067 0.2636 0.1716 11470TIP3 H190984 7.870 7.593 0.119 -0.4328 -0.0019 0.0713 11470TIP3 H290985 7.977 7.669 0.043 1.6820 -1.2964 1.6561 11471TIP3 OH290986 3.441 11.884 11.746 0.4211 0.0736 0.2611 11471TIP3 H190987 3.467 11.820 11.812 1.7230 0.0464 -0.2480 11471TIP3 H290988 3.515 11.944 11.740 0.2831 0.1426 -1.0888 11472TIP3 OH290989 3.785 11.261 9.357 -0.0175 0.0074 0.2876 11472TIP3 H190990 3.803 11.169 9.339 1.0363 0.3255 -0.4352 11472TIP3 H290991 3.827 11.308 9.284 0.2749 1.1081 1.1302 11473TIP3 OH290992 6.518 3.723 2.653 -0.2660 0.5895 0.4217 11473TIP3 H190993 6.565 3.743 2.572 -0.1671 1.9818 0.7890 11473TIP3 H290994 6.436 3.682 2.625 1.4373 -2.7536 -0.2219 11474TIP3 OH290995 2.791 1.835 2.627 0.1311 -1.1866 -0.0252 11474TIP3 H190996 2.704 1.820 2.666 -0.4758 0.1433 -0.8115 11474TIP3 H290997 2.776 1.832 2.533 0.4487 1.3917 -0.2207 11475TIP3 OH290998 3.095 5.199 11.908 0.0072 0.0924 0.2938 11475TIP3 H190999 3.151 5.153 11.846 -0.6282 -0.2071 -0.0699 11475TIP3 H291000 3.088 5.288 11.873 1.7102 0.6704 1.3069 11476TIP3 OH291001 5.192 4.681 0.923 0.2846 0.5304 -0.0611 11476TIP3 H191002 5.123 4.638 0.872 -0.0330 1.4101 -0.3909 11476TIP3 H291003 5.220 4.615 0.986 0.9796 -0.7379 -1.6252 11477TIP3 OH291004 1.278 0.319 9.181 0.0569 -0.0061 -0.5774 11477TIP3 H191005 1.319 0.311 9.267 -1.4694 -0.6670 0.1154 11477TIP3 H291006 1.341 0.371 9.130 1.2392 -0.0627 0.7493 11478TIP3 OH291007 3.764 1.770 11.910 -0.1781 0.0682 0.2181 11478TIP3 H191008 3.705 1.844 11.895 0.3442 0.3808 -0.3984 11478TIP3 H291009 3.838 1.808 11.958 -0.5702 -0.3633 1.1792 11479TIP3 OH291010 0.425 6.270 3.214 -0.4344 -0.1227 0.2807 11479TIP3 H191011 0.335 6.282 3.244 -0.6723 -1.7926 0.2851 11479TIP3 H291012 0.443 6.348 3.160 -2.1172 -0.1076 -0.3089 11480TIP3 OH291013 0.281 3.960 3.982 0.0177 -0.1742 -0.1872 11480TIP3 H191014 0.366 3.992 4.010 0.2335 0.3403 -1.4113 11480TIP3 H291015 0.288 3.864 3.987 1.2563 -0.2144 -1.8997 11481TIP3 OH291016 10.090 7.936 12.346 1.0969 -0.5068 -0.0488 11481TIP3 H191017 9.996 7.927 12.329 0.9574 -0.8817 0.8588 11481TIP3 H291018 10.095 7.991 12.424 1.5797 -1.3545 0.5420 11482TIP3 OH291019 0.704 0.276 3.519 -0.0453 -0.0760 -0.1035 11482TIP3 H191020 0.765 0.229 3.462 0.8515 -0.3471 1.0526 11482TIP3 H291021 0.752 0.355 3.545 -1.7744 1.9554 -2.5733 11483TIP3 OH291022 5.387 1.658 0.816 0.0531 -0.6202 -0.3562 11483TIP3 H191023 5.414 1.570 0.792 -1.3847 -1.0490 -0.5032 11483TIP3 H291024 5.301 1.647 0.858 -0.5844 0.7773 -1.1950 11484TIP3 OH291025 0.129 0.564 4.857 0.1085 -0.1760 0.5747 11484TIP3 H191026 0.102 0.642 4.905 1.1371 0.6129 -0.0990 11484TIP3 H291027 0.222 0.556 4.875 0.1389 -0.8990 0.1385 11485TIP3 OH291028 5.794 10.224 12.588 -0.0229 0.2005 -0.3903 11485TIP3 H191029 5.843 10.208 12.507 1.8245 2.0366 0.2717 11485TIP3 H291030 5.782 10.319 12.591 0.4463 0.2428 1.7096 11486TIP3 OH291031 2.567 2.933 12.920 -0.7483 -0.0411 -0.0804 11486TIP3 H191032 2.483 2.909 12.879 -1.1188 0.6233 0.2730 11486TIP3 H291033 2.558 2.903 13.011 -0.5060 -0.1929 -0.1075 11487TIP3 OH291034 8.807 1.556 4.496 0.7499 0.1331 -0.2267 11487TIP3 H191035 8.836 1.640 4.461 1.1801 0.3322 0.5821 11487TIP3 H291036 8.817 1.564 4.590 -3.5513 0.8477 0.3811 11488TIP3 OH291037 2.780 1.964 12.393 0.2893 -0.7305 -0.2847 11488TIP3 H191038 2.785 1.919 12.477 -1.4372 0.5415 0.5560 11488TIP3 H291039 2.869 1.997 12.378 1.4445 -3.6642 -0.5849 11489TIP3 OH291040 9.759 7.650 5.004 0.0139 -0.0032 -0.5899 11489TIP3 H191041 9.842 7.697 5.001 0.3815 -0.4665 1.2437 11489TIP3 H291042 9.698 7.704 4.954 0.6401 1.9587 0.6955 11490TIP3 OH291043 8.215 1.962 8.598 0.0771 0.2010 -0.5163 11490TIP3 H191044 8.139 2.010 8.630 0.3936 -0.4281 1.2965 11490TIP3 H291045 8.287 1.990 8.655 0.7682 -0.6587 -0.9435 11491TIP3 OH291046 10.202 9.635 2.053 -0.2483 -0.4800 -0.1307 11491TIP3 H191047 10.293 9.612 2.071 -0.3505 -1.1948 -0.4796 11491TIP3 H291048 10.201 9.663 1.961 -0.5495 -1.5004 -0.4567 11492TIP3 OH291049 3.331 11.464 10.916 -0.3251 0.1075 -0.2050 11492TIP3 H191050 3.255 11.417 10.881 0.1439 -0.7557 -0.0908 11492TIP3 H291051 3.334 11.438 11.008 -0.3756 0.7930 -0.0085 11493TIP3 OH291052 10.247 9.417 3.425 0.4461 0.4343 0.5894 11493TIP3 H191053 10.164 9.400 3.380 1.1974 2.2861 -1.6891 11493TIP3 H291054 10.314 9.391 3.363 1.5591 1.0540 1.4929 11494TIP3 OH291055 10.000 5.059 8.814 0.2028 0.0268 -0.3605 11494TIP3 H191056 10.026 5.049 8.722 0.6217 1.0642 -0.3689 11494TIP3 H291057 10.054 4.996 8.861 -0.4736 -0.9860 -0.8793 11495TIP3 OH291058 7.373 9.939 0.702 0.2502 0.4227 -0.7831 11495TIP3 H191059 7.358 9.844 0.704 1.5290 0.2093 -0.0296 11495TIP3 H291060 7.418 9.954 0.619 0.2942 0.3316 -0.7759 11496TIP3 OH291061 11.595 11.137 0.503 0.3559 -0.1009 0.1896 11496TIP3 H191062 11.501 11.122 0.514 0.2215 0.6666 0.0999 11496TIP3 H291063 11.633 11.110 0.587 0.3189 -2.3686 -0.4415 11497TIP3 OH291064 10.951 1.418 3.918 -0.1538 -0.4167 0.6315 11497TIP3 H191065 10.993 1.499 3.949 0.5503 -0.8731 0.8996 11497TIP3 H291066 11.023 1.366 3.882 -0.2552 -1.7504 2.2140 11498TIP3 OH291067 0.583 4.812 3.293 0.2032 0.7490 0.0931 11498TIP3 H191068 0.560 4.790 3.203 -1.1262 1.0358 0.3440 11498TIP3 H291069 0.589 4.908 3.293 -1.8890 0.9304 0.7369 11499TIP3 OH291070 7.408 5.452 8.976 0.5551 0.3497 0.2402 11499TIP3 H191071 7.337 5.504 8.937 -0.1893 0.5818 1.8319 11499TIP3 H291072 7.363 5.377 9.015 1.5861 -1.4356 -1.7974 11500TIP3 OH291073 5.320 2.605 8.003 -0.0392 -0.1959 0.1773 11500TIP3 H191074 5.404 2.561 7.986 -0.1840 -0.6676 0.6691 11500TIP3 H291075 5.340 2.698 7.993 0.3351 -0.3509 -0.5968 11501TIP3 OH291076 6.851 4.652 8.314 -0.1568 0.2158 0.6409 11501TIP3 H191077 6.775 4.707 8.336 0.7726 2.4103 -1.2294 11501TIP3 H291078 6.814 4.577 8.269 -1.3186 0.4237 1.1957 11502TIP3 OH291079 5.704 8.543 11.929 -0.0098 -0.1880 -0.5180 11502TIP3 H191080 5.712 8.601 11.853 -2.2143 0.2152 -0.4946 11502TIP3 H291081 5.788 8.497 11.932 0.7810 1.0387 -2.1518 11503TIP3 OH291082 9.866 0.827 3.447 -0.1335 0.4896 -0.1840 11503TIP3 H191083 9.888 0.920 3.438 0.0486 0.4627 -0.0392 11503TIP3 H291084 9.771 0.823 3.442 -0.1548 0.7131 0.0634 11504TIP3 OH291085 1.412 10.313 11.647 -0.2382 0.3522 0.0725 11504TIP3 H191086 1.424 10.256 11.571 -0.7362 2.0962 -1.3854 11504TIP3 H291087 1.498 10.316 11.689 0.7098 1.2021 -1.8080 11505TIP3 OH291088 2.252 4.438 3.036 -0.0665 -0.0451 -0.1158 11505TIP3 H191089 2.214 4.485 3.111 0.0359 -1.0132 0.5666 11505TIP3 H291090 2.220 4.348 3.046 -0.2083 -0.1501 -1.3532 11506TIP3 OH291091 6.543 7.618 1.102 -0.3027 -0.4076 0.1831 11506TIP3 H191092 6.572 7.527 1.096 -0.4247 -0.5975 1.8958 11506TIP3 H291093 6.470 7.625 1.041 -0.0868 -1.3671 -0.1961 11507TIP3 OH291094 2.787 0.647 2.373 -0.0240 0.0894 -0.2495 11507TIP3 H191095 2.841 0.589 2.320 0.6041 0.6942 -0.2861 11507TIP3 H291096 2.836 0.729 2.376 -0.1025 0.1065 1.1674 11508TIP3 OH291097 11.627 7.042 2.309 0.2743 -0.2342 0.1213 11508TIP3 H191098 11.582 7.085 2.236 -1.0548 -2.1139 -0.2409 11508TIP3 H291099 11.697 6.992 2.268 0.0807 -0.5886 0.2169 11509TIP3 OH291100 7.865 9.633 10.950 -0.7874 0.3249 0.3878 11509TIP3 H191101 7.845 9.617 10.858 0.9008 -1.6816 0.2679 11509TIP3 H291102 7.838 9.552 10.994 1.1658 0.0018 1.1065 11510TIP3 OH291103 11.374 6.201 3.342 -0.1776 0.2425 -0.2468 11510TIP3 H191104 11.445 6.235 3.288 0.5256 1.0320 1.0913 11510TIP3 H291105 11.355 6.114 3.307 2.2220 -0.4605 0.0054 11511TIP3 OH291106 10.224 7.876 9.545 -0.4502 -0.0091 0.0661 11511TIP3 H191107 10.260 7.950 9.496 -1.1849 0.8169 0.7296 11511TIP3 H291108 10.197 7.813 9.478 0.3760 0.2264 -0.5014 11512TIP3 OH291109 1.895 9.809 12.742 0.1520 0.2846 -0.3590 11512TIP3 H191110 1.822 9.817 12.681 -0.1750 0.6307 0.0722 11512TIP3 H291111 1.865 9.750 12.810 0.6828 -0.4655 -0.7636 11513TIP3 OH291112 9.232 7.207 3.081 -0.4261 -0.6406 -0.1077 11513TIP3 H191113 9.163 7.171 3.137 -0.5932 1.3027 1.0384 11513TIP3 H291114 9.313 7.189 3.128 -0.5128 0.4038 0.4888 11514TIP3 OH291115 0.278 6.078 0.411 -0.0945 -0.2148 -0.0760 11514TIP3 H191116 0.205 6.131 0.380 -0.2210 0.4228 1.2596 11514TIP3 H291117 0.349 6.096 0.349 -0.2249 1.3009 0.1823 11515TIP3 OH291118 7.608 2.131 1.389 0.5200 -0.4341 -0.1851 11515TIP3 H191119 7.688 2.169 1.426 0.2720 -0.5098 0.4308 11515TIP3 H291120 7.552 2.207 1.370 0.9561 -0.3358 -1.1639 11516TIP3 OH291121 7.804 10.072 11.077 -0.4627 0.4733 0.0310 11516TIP3 H191122 7.779 10.139 11.014 1.4568 0.8151 -0.4366 11516TIP3 H291123 7.730 10.011 11.078 -1.2308 1.3252 -1.3125 11517TIP3 OH291124 4.599 10.921 0.560 0.1634 -0.6055 -0.1153 11517TIP3 H191125 4.513 10.944 0.596 -1.2103 -1.0306 -2.9151 11517TIP3 H291126 4.657 10.923 0.636 -2.1226 0.5432 1.7429 11518TIP3 OH291127 11.663 3.525 9.645 -0.3729 0.6215 -0.0042 11518TIP3 H191128 11.676 3.452 9.706 0.5725 0.1803 -0.6927 11518TIP3 H291129 11.745 3.528 9.595 -1.0900 1.0107 -1.1945 11519TIP3 OH291130 8.442 1.581 0.439 0.6343 -0.6059 -0.4919 11519TIP3 H191131 8.439 1.498 0.487 2.1564 -0.7555 -0.6146 11519TIP3 H291132 8.371 1.632 0.477 1.4420 -0.9141 1.5976 11520TIP3 OH291133 0.293 6.559 11.147 -0.1196 0.2557 0.0966 11520TIP3 H191134 0.206 6.533 11.116 0.3774 0.8210 -1.8977 11520TIP3 H291135 0.353 6.503 11.098 0.7153 1.0099 0.2444 11521TIP3 OH291136 0.067 11.491 0.618 0.3077 0.2362 -0.4553 11521TIP3 H191137 -0.011 11.538 0.647 1.3962 1.3422 0.8053 11521TIP3 H291138 0.098 11.445 0.696 3.0327 2.8702 0.2056 11522TIP3 OH291139 10.988 2.853 3.543 0.2800 -0.4181 -0.0453 11522TIP3 H191140 10.961 2.804 3.465 0.0433 -0.5956 0.1441 11522TIP3 H291141 10.910 2.900 3.570 1.0977 2.0867 -1.6533 11523TIP3 OH291142 7.134 1.027 2.286 0.1021 -0.1848 0.8321 11523TIP3 H191143 7.191 1.103 2.295 -1.6478 1.0418 2.3704 11523TIP3 H291144 7.092 1.019 2.372 -0.4180 -2.3677 0.4244 11524TIP3 OH291145 7.383 11.262 3.574 -0.3183 0.5904 0.5879 11524TIP3 H191146 7.363 11.316 3.497 0.9108 0.6499 0.2858 11524TIP3 H291147 7.463 11.216 3.550 1.1188 1.9395 2.4661 11525TIP3 OH291148 9.340 10.874 2.200 0.4482 -0.2779 -0.3148 11525TIP3 H191149 9.389 10.951 2.229 -0.8784 0.6217 -0.3848 11525TIP3 H291150 9.388 10.800 2.237 1.3100 0.6178 0.4167 11526TIP3 OH291151 2.124 9.863 0.257 0.6909 0.3253 0.2694 11526TIP3 H191152 2.110 9.776 0.219 1.5359 -0.0096 0.6852 11526TIP3 H291153 2.040 9.907 0.250 -0.1370 -1.0171 1.3057 11527TIP3 OH291154 2.831 5.923 10.377 0.5028 0.7447 0.1122 11527TIP3 H191155 2.776 5.955 10.449 0.4885 0.0479 0.4162 11527TIP3 H291156 2.837 5.997 10.317 -1.4274 0.5868 -0.3394 11528TIP3 OH291157 8.965 0.905 7.933 0.5203 0.3346 0.6744 11528TIP3 H191158 9.004 0.956 7.862 0.2281 -1.6405 -1.0410 11528TIP3 H291159 9.039 0.875 7.985 0.7656 1.5950 1.0865 11529TIP3 OH291160 7.292 9.245 4.594 0.3999 0.1959 -0.2154 11529TIP3 H191161 7.378 9.285 4.612 -0.1502 0.0897 3.5421 11529TIP3 H291162 7.233 9.320 4.584 0.6720 0.2596 -1.5348 11530TIP3 OH291163 2.052 4.859 9.242 0.7048 -0.9822 -0.2831 11530TIP3 H191164 2.141 4.847 9.209 1.9365 -0.0463 2.4304 11530TIP3 H291165 2.031 4.775 9.283 1.0246 -0.6789 0.5194 11531TIP3 OH291166 5.156 6.095 12.059 0.1032 0.1179 -0.1134 11531TIP3 H191167 5.133 6.110 12.151 1.6482 0.0784 0.2984 11531TIP3 H291168 5.251 6.085 12.059 -0.0543 -1.8445 -1.4615 11532TIP3 OH291169 11.760 6.895 12.802 0.2459 0.1270 -1.1119 11532TIP3 H191170 11.762 6.974 12.748 -1.2739 -0.1818 -1.6491 11532TIP3 H291171 11.740 6.824 12.741 -1.8321 -0.1934 -0.1561 11533TIP3 OH291172 1.167 8.275 2.147 -0.1509 0.1923 -0.2832 11533TIP3 H191173 1.185 8.292 2.239 3.2352 -0.5801 -0.6715 11533TIP3 H291174 1.163 8.362 2.107 2.3201 0.5434 0.0620 11534TIP3 OH291175 10.732 9.213 11.475 -0.6098 -0.2316 -0.0921 11534TIP3 H191176 10.651 9.256 11.503 -0.0532 -0.0415 1.2853 11534TIP3 H291177 10.750 9.149 11.543 0.0175 -0.7934 -0.7654 11535TIP3 OH291178 1.822 10.470 3.713 -0.1221 -0.2601 0.5721 11535TIP3 H191179 1.771 10.454 3.633 -0.3663 0.8824 0.4833 11535TIP3 H291180 1.766 10.440 3.784 0.6327 -2.5411 0.2645 11536TIP3 OH291181 9.770 8.421 11.789 -0.2589 -0.1404 0.1682 11536TIP3 H191182 9.747 8.332 11.761 -0.1455 0.2083 -1.0843 11536TIP3 H291183 9.720 8.435 11.870 0.8698 -1.8915 1.2430 11537TIP3 OH291184 10.969 3.877 12.703 0.3097 0.1334 0.5000 11537TIP3 H191185 10.919 3.943 12.655 0.5576 -0.1441 -0.1567 11537TIP3 H291186 11.056 3.880 12.664 -0.4266 -2.6250 -1.6406 11538TIP3 OH291187 10.317 2.418 0.653 0.6716 0.0495 -0.1951 11538TIP3 H191188 10.296 2.506 0.685 -2.7787 -1.1315 1.2070 11538TIP3 H291189 10.370 2.380 0.723 1.1937 0.6009 -0.2800 11539TIP3 OH291190 2.069 7.088 9.380 0.3621 -0.2841 -1.1283 11539TIP3 H191191 2.093 7.030 9.308 3.1924 -0.6505 -0.0497 11539TIP3 H291192 2.059 7.030 9.455 -0.1280 0.3096 -0.7246 11540TIP3 OH291193 5.603 7.675 3.347 0.2123 -0.5289 -0.0727 11540TIP3 H191194 5.686 7.710 3.315 0.9681 -1.6878 0.5385 11540TIP3 H291195 5.540 7.747 3.336 1.2261 0.2705 -0.8043 11541TIP3 OH291196 4.399 6.143 11.987 0.1958 0.2394 -0.1597 11541TIP3 H191197 4.404 6.209 11.917 1.5290 1.8750 1.3590 11541TIP3 H291198 4.477 6.160 12.040 0.2149 -2.1759 0.6976 11542TIP3 OH291199 5.831 0.677 4.202 0.0308 -0.1606 -0.5211 11542TIP3 H191200 5.817 0.669 4.107 -1.9637 -0.3897 -0.2642 11542TIP3 H291201 5.765 0.740 4.230 -0.8699 -1.6933 0.9921 11543TIP3 OH291202 0.117 11.251 1.477 0.1516 -0.3524 0.3308 11543TIP3 H191203 0.131 11.194 1.553 0.0226 -1.7075 -0.6400 11543TIP3 H291204 0.025 11.239 1.455 0.5206 -1.1149 -0.9116 11544TIP3 OH291205 5.662 0.369 8.120 0.2635 -1.0167 -0.1088 11544TIP3 H191206 5.671 0.374 8.025 -2.5742 -2.1809 -0.5174 11544TIP3 H291207 5.580 0.413 8.140 0.5530 -1.2113 1.7676 11545TIP3 OH291208 10.895 5.454 0.080 -0.0998 0.1318 -0.3690 11545TIP3 H191209 10.831 5.383 0.083 1.6380 -1.4867 -0.2932 11545TIP3 H291210 10.938 5.451 0.165 -0.3041 1.6192 -0.1772 11546TIP3 OH291211 1.767 5.216 4.347 0.7275 0.1408 -0.4413 11546TIP3 H191212 1.847 5.193 4.394 0.8532 -1.2114 -1.2535 11546TIP3 H291213 1.759 5.311 4.357 1.8301 0.1471 0.5653 11547TIP3 OH291214 9.264 7.423 12.631 -0.1346 -0.1911 -0.1488 11547TIP3 H191215 9.225 7.337 12.616 0.2305 -0.0633 -2.1472 11547TIP3 H291216 9.347 7.405 12.675 -0.2769 -0.8321 -0.1358 11548TIP3 OH291217 11.268 10.598 9.393 -0.5067 0.5713 0.6421 11548TIP3 H191218 11.286 10.692 9.391 -3.6808 1.2855 0.6453 11548TIP3 H291219 11.323 10.562 9.323 0.3943 2.4911 0.2835 11549TIP3 OH291220 2.218 6.124 13.042 -0.3282 0.7713 0.1466 11549TIP3 H191221 2.192 6.067 12.969 0.4501 0.1279 0.3529 11549TIP3 H291222 2.192 6.212 13.015 -1.1692 0.3697 -0.3659 11550TIP3 OH291223 4.848 1.524 12.917 0.8418 -0.2198 0.3158 11550TIP3 H191224 4.776 1.482 12.964 0.8468 0.0763 0.5913 11550TIP3 H291225 4.805 1.591 12.863 0.7680 -0.9855 -0.5986 11551TIP3 OH291226 6.838 4.345 11.511 -0.3767 -0.3777 -0.5603 11551TIP3 H191227 6.773 4.385 11.453 1.6250 1.8283 -1.4843 11551TIP3 H291228 6.840 4.253 11.485 -0.3519 0.3016 -3.3431 11552TIP3 OH291229 4.817 1.430 4.921 0.6326 -0.3536 -0.2303 11552TIP3 H191230 4.858 1.354 4.878 0.9906 -0.0978 -0.3486 11552TIP3 H291231 4.802 1.492 4.850 1.6326 0.2523 0.0653 11553TIP3 OH291232 7.961 8.838 9.239 -0.1978 0.4863 0.5053 11553TIP3 H191233 7.896 8.884 9.292 -2.0354 -0.6547 -0.6456 11553TIP3 H291234 7.954 8.878 9.152 0.0969 -0.1564 0.1777 11554TIP3 OH291235 6.952 1.935 9.489 -0.3456 -0.2210 0.0879 11554TIP3 H191236 6.897 1.896 9.556 0.1348 0.6547 1.0356 11554TIP3 H291237 7.040 1.900 9.506 -0.1039 0.4769 0.3140 11555TIP3 OH291238 11.256 6.368 1.241 0.1093 -0.9137 0.1738 11555TIP3 H191239 11.324 6.427 1.208 -0.2265 1.2403 2.9397 11555TIP3 H291240 11.174 6.414 1.224 -0.1647 -0.4872 2.3750 11556TIP3 OH291241 10.743 1.228 8.542 0.0847 0.4287 -0.8170 11556TIP3 H191242 10.823 1.278 8.523 -0.1677 0.5502 -1.6021 11556TIP3 H291243 10.672 1.282 8.506 -0.3877 0.4601 0.1274 11557TIP3 OH291244 2.075 1.650 8.930 -0.2395 -0.3623 -0.5643 11557TIP3 H191245 2.155 1.622 8.974 -1.2861 -1.1599 0.9263 11557TIP3 H291246 2.068 1.593 8.854 0.6506 -0.2064 -0.7739 11558TIP3 OH291247 6.011 11.592 4.146 0.1439 -0.2294 -0.9676 11558TIP3 H191248 5.990 11.648 4.221 3.2189 -0.8703 0.5598 11558TIP3 H291249 5.945 11.523 4.148 -1.2480 1.0708 -0.3317 11559TIP3 OH291250 1.409 5.328 10.416 0.0972 0.1450 0.9753 11559TIP3 H191251 1.360 5.365 10.343 -0.0569 0.0687 1.0390 11559TIP3 H291252 1.459 5.257 10.378 0.8210 0.7712 0.7485 11560TIP3 OH291253 11.154 8.987 5.268 0.5719 -0.3513 0.5965 11560TIP3 H191254 11.142 8.991 5.173 -0.3388 -0.6110 0.6929 11560TIP3 H291255 11.131 9.074 5.299 1.2485 -0.1481 0.5487 11561TIP3 OH291256 1.510 2.663 0.712 -0.3604 0.3186 -0.1086 11561TIP3 H191257 1.553 2.612 0.644 -2.3812 -2.2320 0.3582 11561TIP3 H291258 1.450 2.721 0.664 -0.3916 -0.0950 -0.5797 11562TIP3 OH291259 0.480 11.490 1.369 -0.0302 0.3893 -0.1884 11562TIP3 H191260 0.538 11.470 1.442 -2.0706 -1.3460 1.0910 11562TIP3 H291261 0.417 11.553 1.404 -0.7492 -0.0987 -0.5765 11563TIP3 OH291262 3.751 2.304 11.592 -0.4179 0.8007 0.4173 11563TIP3 H191263 3.660 2.319 11.620 -0.8075 -0.2347 -0.2353 11563TIP3 H291264 3.791 2.391 11.594 -1.3348 1.2321 1.0122 11564TIP3 OH291265 0.419 2.883 2.400 -0.2467 0.1219 0.1088 11564TIP3 H191266 0.465 2.907 2.480 0.7045 0.5175 -0.5358 11564TIP3 H291267 0.328 2.872 2.427 0.2603 -1.0014 1.4743 11565TIP3 OH291268 1.879 3.390 2.792 0.2166 -0.1540 0.4369 11565TIP3 H191269 1.974 3.387 2.785 0.1874 1.3702 -1.1373 11565TIP3 H291270 1.848 3.342 2.716 -0.2560 0.5052 0.2061 11566TIP3 OH291271 2.939 10.013 10.929 0.2830 -0.3533 0.0288 11566TIP3 H191272 2.964 9.988 11.018 -2.8662 -2.2534 0.5572 11566TIP3 H291273 2.950 10.108 10.927 0.0144 -0.1824 2.6414 11567TIP3 OH291274 10.469 4.185 11.152 0.3123 -0.2764 0.3154 11567TIP3 H191275 10.481 4.276 11.123 0.9424 0.4567 2.6701 11567TIP3 H291276 10.391 4.156 11.105 -2.0432 2.6800 2.0037 11568TIP3 OH291277 3.772 9.617 8.996 -0.3174 -0.0889 -0.6322 11568TIP3 H191278 3.679 9.609 9.017 -0.4093 -1.0272 -1.3479 11568TIP3 H291279 3.795 9.705 9.026 -1.2965 -0.0447 0.0568 11569TIP3 OH291280 3.474 1.655 9.188 0.4713 0.2721 0.3239 11569TIP3 H191281 3.383 1.682 9.178 0.6297 1.3486 1.5207 11569TIP3 H291282 3.472 1.586 9.254 0.6101 1.0500 1.1672 11570TIP3 OH291283 4.471 5.232 11.348 -0.0117 -0.5665 -0.2816 11570TIP3 H191284 4.409 5.280 11.293 -1.5829 -0.7695 1.2587 11570TIP3 H291285 4.419 5.162 11.388 1.5613 -1.7049 -0.1265 11571TIP3 OH291286 2.330 1.357 11.541 -0.6222 0.4958 0.2096 11571TIP3 H191287 2.275 1.402 11.605 2.3217 2.1975 1.7596 11571TIP3 H291288 2.361 1.426 11.483 -1.6211 -0.7322 -1.9066 11572TIP3 OH291289 2.624 1.573 8.289 -0.0717 0.3430 -0.4913 11572TIP3 H191290 2.626 1.668 8.279 0.1847 0.2486 -1.4408 11572TIP3 H291291 2.690 1.541 8.228 -1.3959 -0.5337 -1.5342 11573TIP3 OH291292 9.848 5.270 5.109 0.3268 0.7628 -0.3789 11573TIP3 H191293 9.873 5.254 5.018 -1.4729 -0.4145 -0.7111 11573TIP3 H291294 9.755 5.248 5.113 0.4439 0.4305 1.8277 11574TIP3 OH291295 4.183 3.135 0.648 0.2681 -0.5834 -0.2233 11574TIP3 H191296 4.205 3.088 0.568 -0.7828 -1.1723 -0.1881 11574TIP3 H291297 4.088 3.146 0.644 0.2777 -0.0903 0.6582 11575TIP3 OH291298 10.243 9.761 3.167 -0.1405 -0.0934 -0.3702 11575TIP3 H191299 10.237 9.824 3.095 0.3501 0.0103 -0.3253 11575TIP3 H291300 10.334 9.765 3.194 -0.0720 -0.9189 -0.4491 11576TIP3 OH291301 10.072 3.220 8.158 -0.6847 0.0459 0.4215 11576TIP3 H191302 10.131 3.293 8.140 -0.3767 -0.5786 -1.2623 11576TIP3 H291303 10.118 3.168 8.224 0.4788 -0.1748 -0.5102 11577TIP3 OH291304 3.562 4.144 3.021 0.0881 -0.4282 0.4743 11577TIP3 H191305 3.594 4.156 3.110 0.6013 1.2388 0.0997 11577TIP3 H291306 3.469 4.164 3.025 0.1277 -0.2764 0.6271 11578TIP3 OH291307 1.564 5.911 3.734 0.0892 0.6619 -0.2163 11578TIP3 H191308 1.587 5.874 3.819 0.5973 -0.0094 -0.6302 11578TIP3 H291309 1.471 5.889 3.722 0.2686 -0.0903 -0.2527 11579TIP3 OH291310 7.944 2.699 0.375 0.3502 0.2662 -0.2539 11579TIP3 H191311 8.017 2.638 0.363 0.6052 0.8051 -1.5648 11579TIP3 H291312 7.978 2.783 0.345 -1.2114 0.2541 -2.2264 11580TIP3 OH291313 5.247 1.825 2.644 0.0980 0.6556 -0.1338 11580TIP3 H191314 5.164 1.862 2.674 -1.1863 0.7099 -3.3589 11580TIP3 H291315 5.279 1.774 2.718 -3.6767 -0.7914 0.7097 11581TIP3 OH291316 1.644 0.078 3.887 0.4406 0.1714 0.5835 11581TIP3 H191317 1.568 0.048 3.836 1.3240 0.3432 -0.8825 11581TIP3 H291318 1.646 0.173 3.874 1.7147 0.0129 -0.5831 11582TIP3 OH291319 9.320 9.482 11.739 -0.3723 0.0562 0.2568 11582TIP3 H191320 9.403 9.496 11.785 -0.2235 1.0020 -0.2812 11582TIP3 H291321 9.316 9.388 11.726 1.7867 0.1734 -1.8387 11583TIP3 OH291322 1.285 1.610 12.229 -0.0522 -0.2759 0.5417 11583TIP3 H191323 1.272 1.516 12.219 2.3834 -0.6682 0.3869 11583TIP3 H291324 1.367 1.618 12.278 -0.1008 1.7539 0.3865 11584TIP3 OH291325 1.003 11.256 2.711 -0.0808 -0.5572 -0.2666 11584TIP3 H191326 1.040 11.269 2.623 -1.7883 -1.7741 -1.2178 11584TIP3 H291327 1.070 11.207 2.758 0.9540 0.2986 -0.7917 11585TIP3 OH291328 1.862 4.065 1.870 -1.0025 -0.3131 -0.1321 11585TIP3 H191329 1.925 4.087 1.801 -0.0154 -0.2644 0.7539 11585TIP3 H291330 1.785 4.118 1.850 -0.2033 0.7917 -0.3865 11586TIP3 OH291331 4.528 8.974 10.418 0.0746 -1.0680 0.1327 11586TIP3 H191332 4.441 8.997 10.384 2.1189 1.6484 -4.1844 11586TIP3 H291333 4.525 9.001 10.510 -3.2744 0.0311 -0.1494 11587TIP3 OH291334 5.942 7.818 12.530 -0.3495 -0.0328 0.0682 11587TIP3 H191335 5.977 7.873 12.600 0.6833 1.0761 -1.2639 11587TIP3 H291336 5.859 7.860 12.506 -0.9585 -0.7015 0.9190 11588TIP3 OH291337 3.743 3.077 1.190 -0.2816 0.1531 -0.1493 11588TIP3 H191338 3.753 2.991 1.231 0.1092 0.0484 -0.4548 11588TIP3 H291339 3.798 3.135 1.242 1.4743 -0.2936 -1.4435 11589TIP3 OH291340 0.718 8.418 9.333 -0.1701 0.0758 0.2119 11589TIP3 H191341 0.624 8.421 9.313 0.0956 -0.2650 -1.1977 11589TIP3 H291342 0.728 8.341 9.388 -0.8679 0.7675 1.3622 11590TIP3 OH291343 7.677 0.210 11.948 -0.1326 -0.1646 -0.3452 11590TIP3 H191344 7.692 0.297 11.911 -2.3846 0.8375 0.9081 11590TIP3 H291345 7.657 0.155 11.872 -3.9138 1.6630 -0.8857 11591TIP3 OH291346 6.533 2.478 11.095 0.6194 0.4294 0.0943 11591TIP3 H191347 6.481 2.493 11.016 0.5311 1.2887 0.3041 11591TIP3 H291348 6.533 2.563 11.140 1.3684 0.1700 0.5971 11592TIP3 OH291349 1.675 4.428 10.191 0.0691 -0.2147 -0.3149 11592TIP3 H191350 1.736 4.391 10.128 0.5710 -0.4358 0.2946 11592TIP3 H291351 1.669 4.521 10.167 1.3597 0.0162 0.1820 11593TIP3 OH291352 1.437 1.306 8.394 0.5141 -0.0413 0.7548 11593TIP3 H191353 1.421 1.312 8.300 -1.4581 0.2081 1.0569 11593TIP3 H291354 1.462 1.215 8.409 0.6293 -0.1358 0.0176 11594TIP3 OH291355 9.969 4.572 11.794 -0.1622 0.6665 -0.6222 11594TIP3 H191356 10.019 4.596 11.872 0.8490 0.1120 -1.0868 11594TIP3 H291357 9.986 4.642 11.732 -0.5241 0.8234 -0.5501 11595TIP3 OH291358 8.874 11.196 4.178 -0.7951 0.4658 -0.5613 11595TIP3 H191359 8.930 11.270 4.154 0.7424 -0.9114 -1.4337 11595TIP3 H291360 8.934 11.123 4.189 -2.2525 -0.6431 0.4476 11596TIP3 OH291361 1.366 1.367 10.657 -0.3975 0.1489 -0.0858 11596TIP3 H191362 1.413 1.343 10.737 -0.6030 1.5206 0.4722 11596TIP3 H291363 1.281 1.397 10.687 -0.3891 0.9157 -0.7965 11597TIP3 OH291364 0.564 3.873 0.050 -0.3805 0.5892 0.0295 11597TIP3 H191365 0.538 3.882 -0.042 -1.7271 -0.5835 0.2652 11597TIP3 H291366 0.598 3.784 0.057 -1.0367 0.3795 0.8093 11598TIP3 OH291367 9.766 0.737 1.365 0.1096 -0.1311 0.2277 11598TIP3 H191368 9.734 0.801 1.302 -0.3387 -1.0860 -0.5454 11598TIP3 H291369 9.797 0.664 1.311 1.3196 -0.2551 1.0606 11599TIP3 OH291370 10.572 9.416 2.170 0.0717 -0.2361 0.0695 11599TIP3 H191371 10.516 9.359 2.224 -1.3467 -0.3745 -1.4648 11599TIP3 H291372 10.654 9.422 2.219 0.1780 -3.3359 0.4450 11600TIP3 OH291373 0.026 4.183 2.332 -0.4857 0.1097 0.4692 11600TIP3 H191374 0.027 4.206 2.239 1.2568 1.7118 0.8260 11600TIP3 H291375 0.021 4.088 2.333 1.5962 -0.1100 -1.3477 11601TIP3 OH291376 7.120 6.348 2.075 -0.4511 0.5414 0.5794 11601TIP3 H191377 7.155 6.260 2.062 -0.5245 0.4445 1.0495 11601TIP3 H291378 7.180 6.405 2.026 -0.8788 0.1499 -0.4245 11602TIP3 OH291379 9.386 6.509 9.220 0.0604 0.7678 -0.1528 11602TIP3 H191380 9.464 6.470 9.180 0.3266 1.4957 -0.3564 11602TIP3 H291381 9.420 6.568 9.287 -0.2084 2.2727 -1.2750 11603TIP3 OH291382 8.661 11.726 4.381 -0.0126 -0.1006 0.7278 11603TIP3 H191383 8.575 11.692 4.358 0.6293 -1.4632 0.2357 11603TIP3 H291384 8.705 11.740 4.296 0.7148 -0.7026 0.9954 11604TIP3 OH291385 8.547 9.192 10.675 -0.9197 0.3416 0.4920 11604TIP3 H191386 8.585 9.173 10.589 -2.6470 1.0928 -0.4795 11604TIP3 H291387 8.480 9.258 10.658 -2.1934 -0.4343 2.2255 11605TIP3 OH291388 7.237 2.572 1.680 0.5941 -0.4741 -0.1963 11605TIP3 H191389 7.209 2.484 1.705 0.8037 -0.2618 0.8219 11605TIP3 H291390 7.278 2.560 1.594 1.1104 -1.4631 0.1667 11606TIP3 OH291391 0.539 9.171 2.798 -0.1734 -0.0320 0.2338 11606TIP3 H191392 0.515 9.254 2.839 0.8708 0.1517 0.5202 11606TIP3 H291393 0.475 9.108 2.829 0.9051 -0.0374 2.6571 11607TIP3 OH291394 0.001 4.448 3.238 -0.1361 -0.5128 -0.2144 11607TIP3 H191395 -0.036 4.404 3.315 -0.6370 2.1077 1.1703 11607TIP3 H291396 0.085 4.483 3.268 0.1211 -0.2939 -1.1590 11608TIP3 OH291397 5.304 8.271 4.436 0.0817 0.3337 -0.0692 11608TIP3 H191398 5.243 8.204 4.466 -1.2218 1.4605 -0.0859 11608TIP3 H291399 5.306 8.335 4.507 0.0488 1.0592 -0.7069 11609TIP3 OH291400 10.011 8.291 11.492 0.5576 -0.0172 0.0093 11609TIP3 H191401 10.103 8.315 11.483 0.6894 -0.3558 0.4284 11609TIP3 H291402 9.968 8.331 11.416 1.1381 -0.3050 -0.4714 11610TIP3 OH291403 3.341 4.139 11.266 0.2440 -0.2782 0.5105 11610TIP3 H191404 3.299 4.084 11.333 -1.1683 1.0532 0.7962 11610TIP3 H291405 3.321 4.229 11.294 0.3273 0.3293 -1.2580 11611TIP3 OH291406 2.551 2.781 2.274 0.0801 0.2795 0.0749 11611TIP3 H191407 2.534 2.741 2.189 1.2728 -0.6318 0.2372 11611TIP3 H291408 2.511 2.868 2.268 -0.9561 -0.2415 -0.9504 11612TIP3 OH291409 0.866 6.392 11.214 -0.1503 0.4121 0.0985 11612TIP3 H191410 0.777 6.369 11.188 -0.0586 0.2059 -0.0371 11612TIP3 H291411 0.864 6.486 11.229 -0.1429 0.5863 -0.9099 11613TIP3 OH291412 8.396 2.433 0.925 -0.0069 -0.0883 0.1689 11613TIP3 H191413 8.483 2.402 0.953 -0.8760 -1.3105 1.6948 11613TIP3 H291414 8.339 2.357 0.938 -1.3067 0.6910 -0.8344 11614TIP3 OH291415 6.860 2.319 10.362 -0.0004 -0.1088 0.1197 11614TIP3 H191416 6.840 2.409 10.336 -2.9580 -0.4094 0.9560 11614TIP3 H291417 6.827 2.265 10.290 -0.7366 -0.6028 0.8140 11615TIP3 OH291418 11.662 5.790 8.841 -0.0923 -0.1915 0.2418 11615TIP3 H191419 11.648 5.761 8.751 2.3140 0.3051 -0.3654 11615TIP3 H291420 11.649 5.884 8.839 1.3122 0.0163 0.0696 11616TIP3 OH291421 9.964 7.896 8.230 0.0448 0.0528 0.5558 11616TIP3 H191422 9.970 7.815 8.179 2.7167 0.4417 0.0588 11616TIP3 H291423 9.929 7.961 8.169 0.3826 -0.1664 0.1205 11617TIP3 OH291424 2.267 0.516 2.461 0.1860 -0.0908 0.8233 11617TIP3 H191425 2.245 0.552 2.375 0.6601 -1.2196 0.2078 11617TIP3 H291426 2.198 0.548 2.518 0.1711 1.1495 0.1565 11618TIP3 OH291427 9.431 3.529 2.879 -0.6324 -0.1606 0.3040 11618TIP3 H191428 9.481 3.605 2.849 -0.9773 0.0173 0.1640 11618TIP3 H291429 9.357 3.567 2.927 -1.1103 -0.3860 -0.2354 11619TIP3 OH291430 11.834 6.319 8.561 -0.7801 0.7989 0.0050 11619TIP3 H191431 11.877 6.252 8.508 -0.4398 -0.0271 1.2729 11619TIP3 H291432 11.742 6.295 8.559 -0.5842 -0.0767 0.9399 11620TIP3 OH291433 1.130 0.626 0.638 -0.8038 -0.1261 0.6030 11620TIP3 H191434 1.225 0.635 0.637 -0.7978 -0.1213 -0.6136 11620TIP3 H291435 1.112 0.553 0.578 -1.5346 -0.4842 1.2420 11621TIP3 OH291436 1.741 7.816 0.481 -0.0115 -0.0017 0.1403 11621TIP3 H191437 1.692 7.866 0.416 -1.0382 0.7205 1.4140 11621TIP3 H291438 1.802 7.879 0.520 -0.5683 0.0075 1.0225 11622TIP3 OH291439 5.901 4.880 11.607 0.2903 -0.0615 0.2015 11622TIP3 H191440 5.979 4.864 11.660 1.8645 -0.2599 -2.0283 11622TIP3 H291441 5.881 4.795 11.567 -0.9041 0.0569 0.4873 11623TIP3 OH291442 7.248 3.078 0.448 -0.4055 0.1007 0.4425 11623TIP3 H191443 7.334 3.042 0.428 -1.1805 -1.6619 0.1284 11623TIP3 H291444 7.217 3.114 0.365 -0.1424 0.4115 0.4738 11624TIP3 OH291445 10.004 11.719 5.297 -0.2443 -0.0768 -0.2569 11624TIP3 H191446 9.989 11.786 5.230 -1.7632 -1.7438 -1.6540 11624TIP3 H291447 9.930 11.727 5.356 -0.3098 -0.3876 -0.2979 11625TIP3 OH291448 0.290 1.048 0.866 -0.4130 -0.0984 0.0329 11625TIP3 H191449 0.336 1.069 0.947 0.2170 -0.3668 -0.2491 11625TIP3 H291450 0.197 1.045 0.891 -0.4217 1.6731 0.3618 11626TIP3 OH291451 9.306 9.194 11.756 -0.0749 0.1657 -0.5494 11626TIP3 H191452 9.309 9.178 11.850 2.5652 0.8512 -0.4414 11626TIP3 H291453 9.241 9.131 11.723 0.8001 -1.8757 1.3899 11627TIP3 OH291454 7.647 1.362 12.216 -0.1414 -0.2544 0.8126 11627TIP3 H191455 7.719 1.322 12.266 1.1381 -0.6300 -1.1870 11627TIP3 H291456 7.579 1.294 12.214 -0.2882 -0.1698 2.1227 11628TIP3 OH291457 3.479 2.162 9.958 0.1950 0.1686 -0.0385 11628TIP3 H191458 3.386 2.166 9.934 0.0070 1.3921 0.8287 11628TIP3 H291459 3.498 2.247 9.998 2.1005 0.5625 -1.6061 11629TIP3 OH291460 11.388 2.940 7.857 0.1416 0.0917 0.0122 11629TIP3 H191461 11.355 2.858 7.896 1.0533 -1.3016 -1.9870 11629TIP3 H291462 11.410 2.916 7.767 0.5090 2.5592 -0.6075 11630TIP3 OH291463 1.222 1.331 8.098 0.3411 -0.6067 0.1152 11630TIP3 H191464 1.166 1.356 8.024 1.7553 -2.4046 -1.6760 11630TIP3 H291465 1.238 1.413 8.144 -1.3690 0.4283 -0.9918 11631TIP3 OH291466 2.226 1.824 3.062 0.5130 -0.0809 -0.2083 11631TIP3 H191467 2.245 1.793 3.151 0.4604 0.7449 0.0964 11631TIP3 H291468 2.137 1.858 3.067 0.3680 -0.3870 -0.6759 11632TIP3 OH291469 7.539 5.092 11.222 -0.0178 0.2736 0.7871 11632TIP3 H191470 7.464 5.150 11.215 0.5052 0.9066 0.3919 11632TIP3 H291471 7.551 5.056 11.134 -0.3562 -0.4702 1.0316 11633TIP3 OH291472 5.032 1.851 0.414 0.1962 -0.1423 -0.0371 11633TIP3 H191473 5.102 1.882 0.472 1.0239 0.9208 -1.5006 11633TIP3 H291474 4.958 1.834 0.471 0.5881 1.9989 1.2365 11634TIP3 OH291475 4.085 0.932 11.459 -0.1029 0.0886 0.0413 11634TIP3 H191476 4.087 0.841 11.429 0.3761 -0.0459 0.4688 11634TIP3 H291477 4.132 0.931 11.542 -1.8847 0.3409 1.1248 11635TIP3 OH291478 1.496 4.063 12.190 -0.0344 -0.6190 1.1034 11635TIP3 H191479 1.508 4.096 12.101 -1.3436 0.6588 1.3523 11635TIP3 H291480 1.553 4.117 12.244 -2.0283 1.2541 1.4835 11636TIP3 OH291481 0.275 0.176 1.210 -0.0242 0.0736 -0.2287 11636TIP3 H191482 0.184 0.208 1.216 0.0954 0.8462 -2.0919 11636TIP3 H291483 0.272 0.090 1.253 -1.9994 -0.6161 -1.5634 11637TIP3 OH291484 9.583 1.576 11.338 -0.0691 -0.5288 -0.3137 11637TIP3 H191485 9.526 1.503 11.312 -0.7070 -0.3633 0.5351 11637TIP3 H291486 9.579 1.575 11.434 2.3367 -1.2598 -0.1528 11638TIP3 OH291487 2.396 4.133 10.209 0.2959 0.0986 0.0191 11638TIP3 H191488 2.423 4.080 10.284 -1.4269 1.2605 1.5594 11638TIP3 H291489 2.473 4.188 10.191 0.6414 0.0443 1.1821 11639TIP3 OH291490 5.645 5.656 10.446 0.4204 -0.3597 -0.3913 11639TIP3 H191491 5.590 5.601 10.391 1.0291 -0.5320 -0.8390 11639TIP3 H291492 5.651 5.609 10.530 -1.0080 0.2015 0.0477 11640TIP3 OH291493 7.196 6.952 2.482 0.1712 -0.2908 -0.1964 11640TIP3 H191494 7.226 6.963 2.573 0.1666 -0.0620 -0.2230 11640TIP3 H291495 7.270 6.980 2.429 0.4229 -1.0776 -0.2676 11641TIP3 OH291496 9.519 4.131 12.802 0.3138 -0.1283 0.6887 11641TIP3 H191497 9.489 4.207 12.751 -0.5353 -0.6380 0.4141 11641TIP3 H291498 9.542 4.066 12.737 0.2760 -0.3905 0.9356 11642TIP3 OH291499 6.780 0.357 10.212 -0.6413 0.1109 -0.0384 11642TIP3 H191500 6.837 0.370 10.287 0.1819 0.0008 -0.6330 11642TIP3 H291501 6.788 0.437 10.161 -0.2523 -0.2947 -0.6255 11643TIP3 OH291502 9.671 1.378 10.748 0.1800 -1.2148 -0.7634 11643TIP3 H191503 9.731 1.358 10.820 -0.0041 -1.9064 -0.7885 11643TIP3 H291504 9.723 1.365 10.669 0.3526 -0.5592 -0.7658 11644TIP3 OH291505 0.891 8.144 2.005 -0.0147 -0.0296 0.1988 11644TIP3 H191506 0.956 8.131 1.936 -0.2667 -0.8625 0.1122 11644TIP3 H291507 0.943 8.167 2.083 0.2336 1.6652 -0.4142 11645TIP3 OH291508 5.752 9.323 0.893 0.0605 -0.4508 0.0925 11645TIP3 H191509 5.778 9.295 0.981 0.4629 -1.3334 -0.2928 11645TIP3 H291510 5.660 9.348 0.903 0.0910 -0.5768 0.7615 11646TIP3 OH291511 4.470 8.753 1.458 0.4028 -0.5349 0.1209 11646TIP3 H191512 4.447 8.808 1.532 0.9679 0.3540 -0.3419 11646TIP3 H291513 4.449 8.664 1.486 0.7216 -0.2240 1.3766 11647TIP3 OH291514 6.389 2.782 11.927 0.1372 -0.6472 0.1055 11647TIP3 H191515 6.475 2.789 11.887 0.4630 1.1890 1.0112 11647TIP3 H291516 6.351 2.703 11.890 1.1020 0.0043 -2.4562 11648TIP3 OH291517 10.752 2.760 2.470 1.3071 -0.2264 0.2266 11648TIP3 H191518 10.774 2.849 2.497 2.1185 -0.6822 1.1374 11648TIP3 H291519 10.834 2.725 2.434 0.7389 -0.2847 -1.0777 11649TIP3 OH291520 1.493 11.213 11.713 -1.1338 -0.0813 -0.0620 11649TIP3 H191521 1.403 11.208 11.746 -0.3970 2.2340 2.6591 11649TIP3 H291522 1.502 11.303 11.682 0.7293 0.3401 1.4916 11650TIP3 OH291523 1.590 1.563 3.258 -0.1794 0.0233 -0.5645 11650TIP3 H191524 1.539 1.563 3.339 -0.0540 0.3624 -0.4832 11650TIP3 H291525 1.608 1.656 3.241 -1.0922 0.0492 -1.5410 11651TIP3 OH291526 2.764 9.060 0.298 0.2918 0.1237 -0.7039 11651TIP3 H191527 2.764 8.977 0.251 -0.7501 -0.0179 -0.4813 11651TIP3 H291528 2.716 9.121 0.241 0.1394 0.2931 -0.3971 11652TIP3 OH291529 9.879 4.889 12.748 0.2396 0.8969 -0.9090 11652TIP3 H191530 9.935 4.958 12.784 1.2099 -0.0821 -0.4651 11652TIP3 H291531 9.793 4.904 12.789 0.4834 1.7040 -0.6644 11653TIP3 OH291532 11.606 0.566 8.987 -0.1542 -0.0574 -0.4522 11653TIP3 H191533 11.681 0.548 8.930 0.0516 -0.9884 0.0905 11653TIP3 H291534 11.534 0.519 8.946 -0.3092 0.3303 -0.6341 11654TIP3 OH291535 8.293 2.476 9.489 0.3299 0.5094 0.0540 11654TIP3 H191536 8.318 2.468 9.581 -3.3103 1.1899 1.2774 11654TIP3 H291537 8.286 2.386 9.459 0.1405 0.2274 0.9051 11655TIP3 OH291538 7.463 3.617 12.422 -0.1226 -0.3089 -0.2266 11655TIP3 H191539 7.539 3.632 12.478 0.6915 -1.5866 -0.9284 11655TIP3 H291540 7.409 3.555 12.472 -0.6663 0.4989 0.2150 11656TIP3 OH291541 2.149 3.024 1.996 0.5690 -0.5582 0.3382 11656TIP3 H191542 2.122 3.015 1.904 -2.2955 0.9630 0.9376 11656TIP3 H291543 2.165 3.117 2.007 1.4241 -0.8011 1.2890 11657TIP3 OH291544 3.714 6.064 8.311 0.2563 -0.2737 -0.4770 11657TIP3 H191545 3.709 6.135 8.248 -1.5565 2.0652 2.0754 11657TIP3 H291546 3.671 5.990 8.267 -0.7715 1.1968 -2.0617 11658TIP3 OH291547 3.184 2.181 9.912 -0.0253 -0.1614 -0.2091 11658TIP3 H191548 3.135 2.197 9.992 0.8705 -0.5599 0.4342 11658TIP3 H291549 3.126 2.211 9.842 -0.8106 0.2092 0.5818 11659TIP3 OH291550 5.617 10.415 4.550 0.1608 0.5033 0.0456 11659TIP3 H191551 5.570 10.333 4.535 -1.3941 1.6466 -1.8434 11659TIP3 H291552 5.573 10.453 4.627 -1.5371 1.1671 -1.1982 11660TIP3 OH291553 1.053 10.043 1.725 0.3096 0.0543 -0.1488 11660TIP3 H191554 1.020 10.103 1.792 -1.8056 -2.2111 0.9576 11660TIP3 H291555 0.985 10.042 1.658 0.9019 -0.1890 -0.7597 11661TIP3 OH291556 7.328 10.094 10.304 0.2309 0.8161 0.1832 11661TIP3 H191557 7.281 10.013 10.283 -1.8417 2.0596 -0.2947 11661TIP3 H291558 7.308 10.153 10.231 3.2079 1.2386 -0.4223 11662TIP3 OH291559 10.554 4.907 0.211 0.3366 0.3521 0.3566 11662TIP3 H191560 10.568 4.815 0.231 0.5960 0.6671 1.7489 11662TIP3 H291561 10.459 4.918 0.215 0.3676 0.3835 1.4795 11663TIP3 OH291562 0.856 8.852 12.918 -0.3335 0.8136 -0.1957 11663TIP3 H191563 0.774 8.808 12.943 -0.0522 1.0226 1.1949 11663TIP3 H291564 0.878 8.815 12.833 -1.0506 -0.4213 0.1275 11664TIP3 OH291565 6.191 6.337 10.612 0.1893 0.3852 -0.2968 11664TIP3 H191566 6.143 6.351 10.531 0.0997 0.9326 -0.1580 11664TIP3 H291567 6.280 6.313 10.585 0.0261 0.0734 -0.5538 11665TIP3 OH291568 6.781 10.956 10.541 0.5197 -0.1595 -0.2572 11665TIP3 H191569 6.703 11.007 10.516 0.7414 1.3714 1.8347 11665TIP3 H291570 6.763 10.929 10.632 1.5749 -1.5792 -0.4398 11666TIP3 OH291571 1.018 0.383 11.960 -0.1556 0.2222 0.7270 11666TIP3 H191572 1.007 0.307 12.016 -0.0062 -0.6949 -0.4509 11666TIP3 H291573 1.008 0.458 12.019 -3.3881 -0.6153 1.4350 11667TIP3 OH291574 9.157 1.740 10.887 -0.1221 0.1528 -0.4981 11667TIP3 H191575 9.170 1.648 10.864 1.3873 -0.0687 1.0671 11667TIP3 H291576 9.152 1.785 10.803 -1.3651 -1.3842 -1.3152 11668TIP3 OH291577 8.731 9.300 12.731 0.2995 -0.2550 -0.1663 11668TIP3 H191578 8.656 9.298 12.790 0.6326 -1.1344 0.2448 11668TIP3 H291579 8.773 9.214 12.742 0.4764 -0.3699 -1.5336 11669TIP3 OH291580 8.100 0.117 2.632 0.2946 -0.0087 -0.0312 11669TIP3 H191581 8.152 0.192 2.604 -0.6923 0.5730 -0.3821 11669TIP3 H291582 8.115 0.050 2.565 -0.5553 0.6898 -0.9509 11670TIP3 OH291583 5.574 10.357 3.986 -0.0820 -0.1544 -0.6346 11670TIP3 H191584 5.538 10.336 4.072 -0.2789 0.2915 -0.6063 11670TIP3 H291585 5.668 10.362 3.999 -0.2106 1.3523 -0.1281 11671TIP3 OH291586 1.524 0.627 1.608 -0.7068 -0.8521 -0.2011 11671TIP3 H191587 1.585 0.597 1.676 2.4028 -3.0176 -3.5578 11671TIP3 H291588 1.455 0.560 1.606 -2.1213 0.4160 2.1304 11672TIP3 OH291589 7.026 1.359 2.895 0.0373 -0.4626 -0.1010 11672TIP3 H191590 7.119 1.336 2.895 0.1482 -0.0335 0.3297 11672TIP3 H291591 7.006 1.375 2.802 0.3388 -0.7707 -0.2199 11673TIP3 OH291592 10.970 3.173 2.304 0.2418 0.2795 -0.0691 11673TIP3 H191593 10.988 3.144 2.393 -1.3323 0.1873 0.2471 11673TIP3 H291594 11.034 3.242 2.287 0.6762 0.1638 1.0591 11674TIP3 OH291595 1.166 6.063 1.533 0.3392 0.5584 -0.4160 11674TIP3 H191596 1.082 6.048 1.491 -0.3660 -2.7364 1.7541 11674TIP3 H291597 1.231 6.035 1.469 -0.5734 -1.9296 -0.3748 11675TIP3 OH291598 3.315 6.940 3.141 -0.5362 0.6798 -0.5799 11675TIP3 H191599 3.405 6.911 3.123 -0.3790 1.6901 -1.5163 11675TIP3 H291600 3.322 6.989 3.223 -0.4914 -0.3930 0.0756 11676TIP3 OH291601 9.382 4.283 11.667 0.4948 -0.3716 0.4057 11676TIP3 H191602 9.357 4.241 11.585 0.9160 -1.2745 0.7301 11676TIP3 H291603 9.369 4.216 11.733 -1.4245 0.8282 1.3517 11677TIP3 OH291604 0.276 1.667 1.849 0.3598 0.1323 0.4689 11677TIP3 H191605 0.297 1.750 1.891 -3.0966 1.1682 0.4808 11677TIP3 H291606 0.231 1.616 1.918 0.1053 -0.6495 -0.2564 11678TIP3 OH291607 2.385 8.756 3.422 -0.1913 -0.4431 0.3224 11678TIP3 H191608 2.307 8.705 3.399 -1.3488 1.1422 0.5011 11678TIP3 H291609 2.456 8.716 3.373 -0.5784 -3.5141 2.0614 11679TIP3 OH291610 4.610 5.103 3.617 0.1507 -0.4331 -0.4847 11679TIP3 H191611 4.562 5.051 3.552 -1.9703 -0.0183 0.6679 11679TIP3 H291612 4.620 5.045 3.692 -0.6282 0.2177 0.1377 11680TIP3 OH291613 4.421 2.329 11.947 0.2504 -0.4536 -0.1081 11680TIP3 H191614 4.509 2.356 11.923 0.2776 0.5333 0.9777 11680TIP3 H291615 4.432 2.284 12.031 -0.2453 -0.6207 -0.1262 11681TIP3 OH291616 9.671 0.928 3.179 -0.6250 0.1383 -0.6482 11681TIP3 H191617 9.746 0.987 3.190 -2.3170 2.6647 -1.9165 11681TIP3 H291618 9.708 0.841 3.195 2.0370 1.4366 1.2018 11682TIP3 OH291619 7.845 6.732 9.203 -0.3310 0.7145 0.0499 11682TIP3 H191620 7.881 6.646 9.182 -3.0778 -0.0444 -2.4001 11682TIP3 H291621 7.771 6.741 9.143 -1.7493 3.7075 2.0154 11683TIP3 OH291622 3.104 10.075 10.423 -0.6897 0.6826 -0.0650 11683TIP3 H191623 3.117 10.030 10.339 -2.6444 -0.6749 0.2992 11683TIP3 H291624 3.145 10.017 10.487 -2.4960 -0.2396 0.3106 11684TIP3 OH291625 9.408 3.892 12.422 0.2401 0.4326 -0.4350 11684TIP3 H191626 9.436 3.954 12.489 -0.6618 -0.1568 0.5193 11684TIP3 H291627 9.484 3.884 12.364 0.4757 2.1834 -0.4278 11685TIP3 OH291628 0.732 4.566 11.365 0.7969 0.3643 -0.3324 11685TIP3 H191629 0.660 4.628 11.352 0.6860 0.1200 -0.9425 11685TIP3 H291630 0.803 4.601 11.311 0.7244 -0.0454 -0.7008 11686TIP3 OH291631 11.364 0.990 10.732 -0.0389 -0.2466 -0.1693 11686TIP3 H191632 11.290 1.050 10.737 -0.1657 -0.4203 0.0541 11686TIP3 H291633 11.359 0.955 10.643 0.5201 0.6782 -0.5777 11687TIP3 OH291634 6.134 0.587 8.264 -0.0554 0.1674 0.2641 11687TIP3 H191635 6.118 0.507 8.215 -1.2233 0.3089 0.3721 11687TIP3 H291636 6.117 0.658 8.201 2.4613 0.3792 -0.2861 11688TIP3 OH291637 5.074 8.672 0.690 -0.1086 -0.0126 -0.2824 11688TIP3 H191638 5.134 8.607 0.652 0.2256 1.4444 -2.4292 11688TIP3 H291639 4.999 8.621 0.718 0.1696 -1.3821 -1.8512 11689TIP3 OH291640 8.747 5.177 2.143 0.4704 -0.0847 -0.7716 11689TIP3 H191641 8.779 5.205 2.229 -1.0428 -1.8113 0.4156 11689TIP3 H291642 8.799 5.100 2.122 -1.1940 -1.5177 0.0979 11690TIP3 OH291643 0.274 5.019 9.980 -0.3083 0.3095 0.1976 11690TIP3 H191644 0.278 5.016 10.076 1.9681 -2.4435 0.1425 11690TIP3 H291645 0.320 4.940 9.951 0.1408 1.6316 -3.2163 11691TIP3 OH291646 7.012 11.204 3.906 -0.1729 -0.0061 0.4923 11691TIP3 H191647 6.960 11.275 3.944 -0.5699 -0.1767 0.2797 11691TIP3 H291648 7.038 11.237 3.820 -2.9193 -1.2222 -0.9318 11692TIP3 OH291649 1.427 2.005 0.414 0.2715 0.5561 -0.2482 11692TIP3 H191650 1.481 1.960 0.350 -1.4155 0.2818 -1.5350 11692TIP3 H291651 1.371 2.063 0.363 -1.0021 0.4690 0.9698 11693TIP3 OH291652 5.120 10.635 12.871 0.2233 -0.1563 0.1690 11693TIP3 H191653 5.171 10.711 12.842 1.4695 -0.7990 0.6143 11693TIP3 H291654 5.140 10.567 12.807 -2.2734 0.3311 -1.2778 11694TIP3 OH291655 6.050 2.568 0.162 0.7592 0.3913 -0.4938 11694TIP3 H191656 6.013 2.653 0.138 -0.7149 -0.5061 -1.5316 11694TIP3 H291657 6.054 2.570 0.258 -0.7228 1.0519 -0.4207 11695TIP3 OH291658 10.719 2.111 10.836 -0.8550 -0.0549 0.0042 11695TIP3 H191659 10.654 2.043 10.853 -1.5173 0.2616 -1.1589 11695TIP3 H291660 10.681 2.190 10.876 -0.8336 -0.0263 -0.0326 11696TIP3 OH291661 9.101 10.690 12.630 0.4125 -0.6243 0.0732 11696TIP3 H191662 9.049 10.712 12.552 -1.4975 -0.3919 1.3431 11696TIP3 H291663 9.107 10.771 12.679 0.3704 -1.0791 0.8503 11697TIP3 OH291664 5.153 7.291 10.063 -0.9720 -0.1602 0.2730 11697TIP3 H191665 5.189 7.351 10.128 1.0152 -1.0810 0.0794 11697TIP3 H291666 5.058 7.299 10.073 -0.7194 0.8592 2.2139 11698TIP3 OH291667 11.163 6.370 8.952 -0.1446 -0.5121 0.5693 11698TIP3 H191668 11.117 6.308 8.895 -1.1759 -0.5737 1.4570 11698TIP3 H291669 11.250 6.332 8.962 -0.4289 -1.2685 0.2511 11699TIP3 OH291670 8.083 11.304 9.921 -0.9377 -0.6024 0.3289 11699TIP3 H191671 8.071 11.271 9.832 -0.6842 0.4370 -0.0977 11699TIP3 H291672 8.101 11.397 9.910 -0.4065 -0.5626 1.4386 11700TIP3 OH291673 10.423 6.267 1.596 0.8726 -0.0558 0.0699 11700TIP3 H191674 10.401 6.241 1.685 -0.9065 0.2039 -0.2595 11700TIP3 H291675 10.426 6.363 1.599 1.0274 -0.0528 -0.1106 11701TIP3 OH291676 8.164 10.723 11.638 -0.6019 -0.7914 -0.3554 11701TIP3 H191677 8.161 10.630 11.616 -0.2238 -0.6260 -1.1558 11701TIP3 H291678 8.237 10.730 11.700 -2.9517 -1.5804 2.7464 11702TIP3 OH291679 8.403 11.636 4.336 0.0323 -0.2981 0.1795 11702TIP3 H191680 8.395 11.579 4.260 -0.3888 -1.5456 1.1248 11702TIP3 H291681 8.319 11.628 4.380 0.3595 0.2193 0.9108 11703TIP3 OH291682 8.619 9.592 9.883 -0.1979 -0.1737 -0.7259 11703TIP3 H191683 8.570 9.557 9.808 -0.8463 1.6110 -1.1743 11703TIP3 H291684 8.605 9.686 9.879 1.0506 0.1090 0.7570 11704TIP3 OH291685 9.648 11.185 0.183 -0.5782 0.5167 -0.1960 11704TIP3 H191686 9.677 11.276 0.188 -2.4864 1.1382 0.7899 11704TIP3 H291687 9.621 11.164 0.273 -2.2382 -0.2433 -0.8258 11705TIP3 OH291688 6.445 0.909 2.323 0.8087 -0.3130 0.2021 11705TIP3 H191689 6.462 0.822 2.285 -0.0814 -0.2227 -0.4472 11705TIP3 H291690 6.351 0.909 2.339 0.7126 0.7378 -0.3203 11706TIP3 OH291691 5.445 5.489 0.364 0.0037 -0.0524 -0.4971 11706TIP3 H191692 5.536 5.472 0.338 0.1401 0.3483 -0.3026 11706TIP3 H291693 5.423 5.418 0.424 0.6345 0.5401 0.4826 11707TIP3 OH291694 4.659 8.636 0.326 0.2816 0.3648 -0.3185 11707TIP3 H191695 4.744 8.659 0.364 -0.6591 0.5157 1.8923 11707TIP3 H291696 4.630 8.560 0.377 -0.6091 -0.1248 -1.4967 11708TIP3 OH291697 5.224 4.732 2.605 0.2606 -0.3937 -0.0130 11708TIP3 H191698 5.318 4.725 2.592 0.6451 1.5655 1.2939 11708TIP3 H291699 5.212 4.724 2.700 -1.0509 -1.8245 -0.2567 11709TIP3 OH291700 5.968 3.234 3.733 -0.0591 -1.1968 0.6234 11709TIP3 H191701 5.965 3.198 3.644 -0.7379 -0.2603 0.2595 11709TIP3 H291702 6.049 3.200 3.770 -0.6086 -3.0258 0.2593 11710TIP3 OH291703 10.508 11.320 9.473 0.8732 -0.4297 0.0022 11710TIP3 H191704 10.567 11.275 9.413 -1.3604 -3.2176 -0.2833 11710TIP3 H291705 10.563 11.341 9.549 1.8705 -5.4365 1.0363 11711TIP3 OH291706 3.406 4.892 11.878 0.1049 0.0667 0.2796 11711TIP3 H191707 3.417 4.805 11.840 1.2197 0.0651 0.5850 11711TIP3 H291708 3.334 4.882 11.939 -0.2716 -0.4587 -0.2335 11712TIP3 OH291709 8.463 11.621 12.485 0.1511 -0.4378 -0.1686 11712TIP3 H191710 8.524 11.627 12.411 0.2281 1.8456 0.0117 11712TIP3 H291711 8.503 11.556 12.543 1.3295 -0.5418 -1.0485 11713TIP3 OH291712 7.193 0.506 8.785 0.1636 0.2816 -0.1298 11713TIP3 H191713 7.099 0.517 8.776 -0.0784 -1.6541 -0.3284 11713TIP3 H291714 7.225 0.493 8.696 0.5812 0.6314 -0.0352 11714TIP3 OH291715 8.929 5.551 9.579 0.5096 -0.9354 -0.3056 11714TIP3 H191716 8.964 5.554 9.668 -1.2504 1.8451 0.4210 11714TIP3 H291717 8.875 5.472 9.578 1.4384 -1.6258 0.6996 11715TIP3 OH291718 7.790 8.989 9.973 0.0858 0.5075 -0.1292 11715TIP3 H191719 7.791 8.911 9.918 -0.9919 -0.3165 0.9777 11715TIP3 H291720 7.698 9.005 9.991 0.4025 -1.0648 3.8494 11716TIP3 OH291721 3.112 10.985 1.965 -0.2010 0.0056 -0.1611 11716TIP3 H191722 3.126 11.076 1.942 3.4276 -0.2262 0.5102 11716TIP3 H291723 3.123 10.936 1.883 -0.9829 0.0711 -0.3107 11717TIP3 OH291724 6.086 7.080 3.413 -0.2848 -0.2058 0.5329 11717TIP3 H191725 5.991 7.082 3.421 -0.2556 0.0376 0.8437 11717TIP3 H291726 6.112 7.172 3.417 0.0120 -0.3085 1.0751 11718TIP3 OH291727 11.087 7.444 0.566 0.5243 -0.6181 0.4227 11718TIP3 H191728 11.084 7.446 0.662 -0.4150 2.6269 0.4382 11718TIP3 H291729 10.997 7.422 0.540 0.8235 -1.6865 0.2538 11719TIP3 OH291730 5.862 3.738 0.968 0.0408 0.3682 0.0321 11719TIP3 H191731 5.893 3.695 0.889 0.8254 0.3779 0.3303 11719TIP3 H291732 5.779 3.779 0.942 0.9071 1.4631 -1.1364 11720TIP3 OH291733 3.877 1.158 1.465 -0.3553 -0.1068 0.1911 11720TIP3 H191734 3.957 1.105 1.460 -1.0639 -1.4687 2.0131 11720TIP3 H291735 3.903 1.238 1.509 0.2134 -0.1029 -0.1528 11721TIP3 OH291736 9.149 6.329 1.309 -0.0760 0.0690 0.4401 11721TIP3 H191737 9.188 6.243 1.302 1.1795 0.7246 -1.1582 11721TIP3 H291738 9.139 6.344 1.403 1.0473 -1.2110 0.7782 11722TIP3 OH291739 0.715 11.133 4.241 0.5591 0.7298 -0.5856 11722TIP3 H191740 0.733 11.062 4.179 0.2171 -0.0165 0.1642 11722TIP3 H291741 0.756 11.106 4.322 1.2422 1.8400 -0.5353 11723TIP3 OH291742 4.594 6.121 11.707 -0.3437 0.1832 0.3995 11723TIP3 H191743 4.689 6.129 11.712 -0.1469 -1.0622 -0.6823 11723TIP3 H291744 4.560 6.199 11.752 1.1144 -1.0952 4.1203 11724TIP3 OH291745 5.480 3.305 3.589 0.2044 -0.5774 -0.1468 11724TIP3 H191746 5.447 3.356 3.663 3.2081 0.4645 0.6136 11724TIP3 H291747 5.464 3.214 3.612 2.2471 -0.3813 2.5455 11725TIP3 OH291748 4.965 8.246 2.548 -0.1120 0.1035 0.1357 11725TIP3 H191749 4.873 8.272 2.546 -0.2427 -0.3478 0.0359 11725TIP3 H291750 4.970 8.174 2.485 0.3632 0.2935 -0.0461 11726TIP3 OH291751 7.280 5.758 3.610 0.1282 0.6162 0.0895 11726TIP3 H191752 7.323 5.739 3.528 2.3215 1.1713 1.0468 11726TIP3 H291753 7.266 5.853 3.609 3.8334 1.3499 1.8948 11727TIP3 OH291754 10.685 6.721 3.547 -0.2662 -0.0565 -0.0279 11727TIP3 H191755 10.643 6.703 3.463 1.0243 0.0537 -0.7200 11727TIP3 H291756 10.626 6.683 3.612 -1.4500 0.1524 -0.9522 11728TIP3 OH291757 9.224 11.488 9.822 -0.1311 0.2038 -0.0709 11728TIP3 H191758 9.135 11.452 9.818 -0.3809 0.8235 -0.0909 11728TIP3 H291759 9.263 11.444 9.898 -0.1759 -0.6745 -0.5357 11729TIP3 OH291760 8.554 6.897 8.311 0.2901 -0.2477 0.2690 11729TIP3 H191761 8.607 6.961 8.358 0.0516 0.6065 -0.5931 11729TIP3 H291762 8.588 6.900 8.221 0.2889 -1.3514 0.2201 11730TIP3 OH291763 1.675 0.494 1.317 -0.2878 0.0563 -0.1379 11730TIP3 H191764 1.603 0.459 1.264 0.0668 -0.5677 -0.2128 11730TIP3 H291765 1.681 0.435 1.391 1.1705 -0.8441 -0.9202 11731TIP3 OH291766 9.455 3.303 11.302 -0.0883 0.0179 0.0062 11731TIP3 H191767 9.503 3.275 11.380 0.2901 0.6804 0.0200 11731TIP3 H291768 9.495 3.387 11.278 -1.0603 0.4567 -0.1375 11732TIP3 OH291769 2.456 10.701 1.116 -0.7370 0.1283 -0.3171 11732TIP3 H191770 2.392 10.772 1.112 -2.4810 -1.3381 -0.0236 11732TIP3 H291771 2.491 10.695 1.027 -0.7436 1.1784 -0.3990 11733TIP3 OH291772 10.925 4.752 1.790 0.0790 0.8214 0.5059 11733TIP3 H191773 10.991 4.755 1.721 -0.4859 0.7294 -0.0463 11733TIP3 H291774 10.931 4.663 1.825 -2.0406 -0.3745 -1.8562 11734TIP3 OH291775 6.185 2.925 8.563 -0.0562 -0.5260 -0.2991 11734TIP3 H191776 6.209 2.915 8.655 -1.7400 1.6598 0.4807 11734TIP3 H291777 6.186 2.836 8.528 1.9491 -1.2679 1.4414 11735TIP3 OH291778 4.662 6.749 3.073 0.3951 -0.2892 -0.5585 11735TIP3 H191779 4.734 6.690 3.049 1.0536 0.6697 -1.0083 11735TIP3 H291780 4.706 6.825 3.113 -0.3320 0.5075 -1.2345 11736TIP3 OH291781 6.456 6.878 11.808 -0.1572 -0.0513 -0.2297 11736TIP3 H191782 6.437 6.796 11.854 2.4564 -0.7394 -0.2186 11736TIP3 H291783 6.410 6.870 11.724 0.9363 -2.0640 -0.6970 11737TIP3 OH291784 0.777 6.811 11.098 -0.1623 0.3443 0.3237 11737TIP3 H191785 0.828 6.874 11.148 -1.3416 -0.5722 2.9076 11737TIP3 H291786 0.693 6.854 11.083 -0.4890 -0.0831 0.8817 11738TIP3 OH291787 5.561 6.941 12.901 -0.0194 -0.1885 -0.2007 11738TIP3 H191788 5.606 6.979 12.976 -4.2112 2.8602 1.1666 11738TIP3 H291789 5.560 6.847 12.919 0.5510 0.2585 2.7021 11739TIP3 OH291790 8.929 7.996 10.445 0.5228 -0.9239 0.0457 11739TIP3 H191791 8.974 7.911 10.445 -0.7906 -1.6527 0.4955 11739TIP3 H291792 8.956 8.037 10.363 1.8140 -1.4118 0.1905 11740TIP3 OH291793 11.760 6.164 10.658 0.4347 -0.2458 0.1762 11740TIP3 H191794 11.776 6.220 10.582 2.9139 -1.8330 -0.5662 11740TIP3 H291795 11.770 6.075 10.626 -0.7226 -1.0658 1.9141 11741TIP3 OH291796 7.307 4.011 11.674 0.3288 -0.2883 0.1723 11741TIP3 H191797 7.369 3.951 11.716 -1.4282 -0.8606 2.0655 11741TIP3 H291798 7.269 3.959 11.603 0.1939 -0.7844 0.5994 11742TIP3 OH291799 0.246 0.904 0.636 -0.0384 -0.4838 0.6507 11742TIP3 H191800 0.291 0.822 0.657 1.7535 0.1437 -0.4492 11742TIP3 H291801 0.278 0.965 0.702 1.3163 0.1272 -0.5123 11743TIP3 OH291802 1.157 5.123 12.133 -0.3892 -0.1817 0.3411 11743TIP3 H191803 1.115 5.128 12.047 -0.3639 1.3049 0.3790 11743TIP3 H291804 1.109 5.055 12.180 -2.8676 1.4372 0.3858 11744TIP3 OH291805 8.836 7.777 0.693 -0.1658 0.2191 0.1252 11744TIP3 H191806 8.920 7.807 0.657 -0.4113 -0.2843 -0.9055 11744TIP3 H291807 8.785 7.751 0.617 -1.5565 1.2016 0.6837 11745TIP3 OH291808 0.202 2.407 1.388 -0.1165 0.7267 -0.0273 11745TIP3 H191809 0.245 2.445 1.311 0.0466 -0.1362 -0.3736 11745TIP3 H291810 0.111 2.436 1.382 -0.4339 -0.4170 -1.2939 11746TIP3 OH291811 9.710 10.153 8.819 -0.7746 0.1664 0.0779 11746TIP3 H191812 9.784 10.100 8.789 -2.7160 -2.3225 -0.6680 11746TIP3 H291813 9.691 10.211 8.745 1.3358 2.0415 0.8812 11747TIP3 OH291814 8.666 8.213 2.169 0.1797 -1.1539 0.0617 11747TIP3 H191815 8.613 8.284 2.207 -1.7564 -2.7571 0.5254 11747TIP3 H291816 8.729 8.258 2.113 -0.3951 0.9788 1.0066 11748TIP3 OH291817 2.850 10.286 7.991 -0.1933 0.8624 -0.0598 11748TIP3 H191818 2.756 10.297 7.978 -0.5348 -1.4676 -0.0110 11748TIP3 H291819 2.857 10.206 8.043 1.8544 0.2589 -1.1772 11749TIP3 OH291820 10.235 7.407 9.848 0.9521 -0.1629 -0.4619 11749TIP3 H191821 10.255 7.461 9.771 2.6813 -0.8293 -0.5233 11749TIP3 H291822 10.320 7.371 9.875 0.0778 -1.5971 0.5179 11750TIP3 OH291823 5.565 3.787 1.703 0.2949 0.3647 -0.1568 11750TIP3 H191824 5.570 3.882 1.701 0.6349 0.3580 0.3022 11750TIP3 H291825 5.595 3.759 1.616 3.3881 0.5453 0.7464 11751TIP3 OH291826 2.686 11.235 9.498 0.8738 -0.4664 -0.0248 11751TIP3 H191827 2.672 11.162 9.438 -1.5543 -0.3808 0.3274 11751TIP3 H291828 2.694 11.195 9.584 2.3717 -0.4626 -0.1426 11752TIP3 OH291829 11.764 7.347 9.769 0.0037 0.2135 -0.1080 11752TIP3 H191830 11.844 7.352 9.821 0.9436 1.7313 -1.5878 11752TIP3 H291831 11.713 7.277 9.809 1.8442 -0.4462 1.1902 11753TIP3 OH291832 5.933 2.294 1.155 0.0108 -0.0721 0.2769 11753TIP3 H191833 5.878 2.263 1.228 -2.0781 1.3028 -0.6011 11753TIP3 H291834 5.884 2.269 1.077 -1.4891 4.4611 -0.5175 11754TIP3 OH291835 7.878 5.615 10.248 0.3214 -0.0975 -0.3878 11754TIP3 H191836 7.921 5.617 10.163 0.2240 1.7779 -0.4532 11754TIP3 H291837 7.789 5.644 10.230 0.1756 -0.1112 0.2866 11755TIP3 OH291838 7.201 6.079 8.796 0.1630 0.3509 -0.6578 11755TIP3 H191839 7.246 6.039 8.721 -1.5781 -1.7433 -0.6742 11755TIP3 H291840 7.162 6.159 8.760 0.1381 -0.1281 -1.7629 11756TIP3 OH291841 0.750 7.950 12.853 -0.0997 0.0382 0.1248 11756TIP3 H191842 0.799 7.896 12.791 2.2425 -1.0434 2.6885 11756TIP3 H291843 0.701 7.887 12.906 -0.5953 0.7835 0.5743 11757TIP3 OH291844 6.108 7.318 9.741 -0.1700 -0.6168 0.5221 11757TIP3 H191845 6.194 7.295 9.774 -0.1393 -0.6610 0.4123 11757TIP3 H291846 6.067 7.235 9.717 0.6411 -0.4623 -1.5967 11758TIP3 OH291847 5.179 5.058 11.945 -0.0093 0.2516 -0.5625 11758TIP3 H191848 5.125 5.109 11.885 -2.7175 -0.8435 0.7877 11758TIP3 H291849 5.180 5.108 12.026 -1.1053 -0.8704 0.1799 11759TIP3 OH291850 11.677 9.762 4.971 -0.0420 -0.0891 0.9062 11759TIP3 H191851 11.598 9.784 4.921 0.6598 -2.0706 -1.2330 11759TIP3 H291852 11.744 9.821 4.937 0.3073 -1.0762 -0.1604 11760TIP3 OH291853 11.314 9.241 3.580 0.0138 -0.1309 -0.4180 11760TIP3 H191854 11.308 9.332 3.551 0.6175 -0.8082 -2.8740 11760TIP3 H291855 11.407 9.226 3.593 -0.1622 -0.1626 0.9359 11761TIP3 OH291856 4.157 7.619 1.005 0.4707 -0.3428 -0.1521 11761TIP3 H191857 4.209 7.698 0.987 2.1404 -1.6725 -1.4505 11761TIP3 H291858 4.149 7.618 1.101 0.4357 1.3771 -0.1074 11762TIP3 OH291859 3.926 4.840 2.078 -0.6287 -0.1975 0.1382 11762TIP3 H191860 3.970 4.901 2.137 -1.9796 -1.2773 2.4542 11762TIP3 H291861 3.985 4.832 2.003 2.4858 -0.5181 2.3836 11763TIP3 OH291862 10.164 6.270 8.063 0.0560 0.0548 0.1816 11763TIP3 H191863 10.079 6.260 8.020 -1.5925 0.7706 2.9581 11763TIP3 H291864 10.182 6.364 8.059 1.5864 -0.2564 -1.7374 11764TIP3 OH291865 10.305 1.461 9.847 -0.2738 0.1495 0.3082 11764TIP3 H191866 10.356 1.394 9.802 3.0505 1.8495 1.2655 11764TIP3 H291867 10.312 1.538 9.791 0.0164 0.9939 1.4700 11765TIP3 OH291868 8.709 0.030 1.713 0.1220 0.1447 1.0425 11765TIP3 H191869 8.723 0.008 1.621 0.0252 -0.1447 1.0967 11765TIP3 H291870 8.797 0.045 1.748 0.3008 -1.3838 1.3114 11766TIP3 OH291871 3.697 11.794 3.217 -0.5691 -0.2950 0.2886 11766TIP3 H191872 3.614 11.771 3.259 -0.9321 1.8799 0.8642 11766TIP3 H291873 3.673 11.842 3.138 0.1518 -1.2196 -0.5201 11767TIP3 OH291874 1.324 2.396 11.650 -0.2744 -0.2145 0.2196 11767TIP3 H191875 1.311 2.469 11.711 1.9468 -0.1634 0.7072 11767TIP3 H291876 1.351 2.438 11.568 -0.2965 -0.4426 0.0938 11768TIP3 OH291877 7.852 8.364 2.686 0.2207 0.8151 -0.0667 11768TIP3 H191878 7.788 8.323 2.745 -1.3446 1.1527 -1.4432 11768TIP3 H291879 7.930 8.377 2.741 -0.4767 -0.6444 1.3764 11769TIP3 OH291880 5.391 7.562 9.765 0.0150 -0.4838 0.2873 11769TIP3 H191881 5.452 7.601 9.827 -1.1374 0.9364 0.5891 11769TIP3 H291882 5.413 7.603 9.681 -0.0752 -0.4999 0.2560 11770TIP3 OH291883 10.570 9.759 4.017 -0.6633 -0.2067 0.1138 11770TIP3 H191884 10.526 9.831 4.062 -0.3412 0.8469 -1.1742 11770TIP3 H291885 10.628 9.803 3.955 0.4369 -1.5895 0.1339 11771TIP3 OH291886 0.993 9.493 2.965 -0.3741 0.0422 -0.0543 11771TIP3 H191887 1.075 9.444 2.963 -0.0948 0.5155 -0.2458 11771TIP3 H291888 0.938 9.444 3.027 -0.0214 -0.3874 -0.0742 11772TIP3 OH291889 7.993 8.380 11.474 0.2435 -0.3130 0.2163 11772TIP3 H191890 7.923 8.370 11.539 -0.4442 0.4450 -0.3806 11772TIP3 H291891 8.074 8.380 11.525 -0.1023 -2.1127 0.8473 11773TIP3 OH291892 9.981 6.133 9.336 -0.5256 0.1614 -0.5276 11773TIP3 H191893 9.959 6.040 9.343 -0.6601 -0.1339 -3.6331 11773TIP3 H291894 9.901 6.174 9.302 0.0955 1.0849 -0.9113 11774TIP3 OH291895 9.691 6.286 0.879 0.1846 -0.3160 -0.0170 11774TIP3 H191896 9.708 6.236 0.800 -0.7021 -0.4472 -0.1338 11774TIP3 H291897 9.597 6.305 0.876 -0.0637 -1.1673 1.4837 11775TIP3 OH291898 5.141 6.394 1.609 0.3677 0.1589 0.2329 11775TIP3 H191899 5.117 6.323 1.550 0.4006 1.6076 -1.6009 11775TIP3 H291900 5.101 6.473 1.571 -2.5755 0.7973 3.9443 11776TIP3 OH291901 0.084 1.856 3.357 0.1311 0.4037 0.0868 11776TIP3 H191902 0.137 1.826 3.431 0.0123 1.0747 0.4473 11776TIP3 H291903 0.103 1.793 3.288 0.5099 -0.0338 0.5781 11777TIP3 OH291904 1.993 11.121 2.569 -0.2807 -0.2407 -0.3348 11777TIP3 H191905 1.952 11.207 2.559 0.0987 0.1822 1.4317 11777TIP3 H291906 2.038 11.107 2.486 -2.9894 -0.2311 -1.9282 11778TIP3 OH291907 0.227 10.231 3.940 0.1310 -0.5072 0.3904 11778TIP3 H191908 0.220 10.198 3.850 -3.5912 0.4092 0.1863 11778TIP3 H291909 0.144 10.205 3.981 -0.3739 3.1418 2.0671 11779TIP3 OH291910 5.501 7.614 3.707 -0.3956 0.1856 0.1962 11779TIP3 H191911 5.557 7.548 3.748 -0.3308 0.2141 0.1532 11779TIP3 H291912 5.554 7.693 3.704 -0.8439 0.5568 1.2615 11780TIP3 OH291913 10.197 8.290 11.251 -0.1611 0.0444 0.1066 11780TIP3 H191914 10.223 8.222 11.313 0.0394 -0.6138 -0.6778 11780TIP3 H291915 10.217 8.253 11.165 -2.6570 -0.0524 -0.5136 11781TIP3 OH291916 9.242 7.591 9.815 0.3000 0.6015 0.4605 11781TIP3 H191917 9.202 7.645 9.747 0.2933 1.3515 1.0543 11781TIP3 H291918 9.211 7.502 9.796 0.7550 0.6942 -0.8559 11782TIP3 OH291919 6.352 8.750 0.056 -0.0697 0.1714 -0.5131 11782TIP3 H191920 6.270 8.800 0.054 0.4346 1.1640 1.2151 11782TIP3 H291921 6.327 8.666 0.094 -0.2921 0.5206 0.1420 11783TIP3 OH291922 10.989 6.460 1.747 -0.3031 -0.1350 0.3593 11783TIP3 H191923 10.995 6.371 1.782 -0.8257 -0.6578 -0.8083 11783TIP3 H291924 11.075 6.477 1.708 -0.4149 -0.4088 -0.0174 11784TIP3 OH291925 11.363 5.928 11.944 -0.3937 0.2797 0.2668 11784TIP3 H191926 11.341 6.014 11.978 -1.0276 -0.1029 0.8446 11784TIP3 H291927 11.387 5.944 11.853 1.0781 1.2762 0.7947 11785TIP3 OH291928 4.073 11.550 1.818 -0.4112 0.1697 0.0356 11785TIP3 H191929 4.066 11.645 1.809 -0.6190 0.3566 1.7866 11785TIP3 H291930 4.082 11.536 1.912 -1.3243 -1.6045 -0.1046 11786TIP3 OH291931 0.052 1.230 0.729 0.0500 -0.7148 -0.3335 11786TIP3 H191932 0.138 1.270 0.713 0.1821 -0.9792 -0.2950 11786TIP3 H291933 0.060 1.142 0.694 1.1030 -2.1153 2.9903 11787TIP3 OH291934 1.109 3.125 12.845 0.6344 -0.5623 -0.2843 11787TIP3 H191935 1.035 3.069 12.824 0.3575 -0.3713 0.1618 11787TIP3 H291936 1.076 3.185 12.911 1.3162 -0.7963 0.2940 11788TIP3 OH291937 11.187 8.681 1.647 0.0055 0.3933 -0.3575 11788TIP3 H191938 11.176 8.623 1.723 -1.5087 0.1448 -0.7418 11788TIP3 H291939 11.275 8.662 1.616 0.6355 0.4453 1.2787 11789TIP3 OH291940 7.428 7.557 1.265 -0.3111 0.0786 0.1365 11789TIP3 H191941 7.406 7.502 1.340 -0.1925 -0.1128 0.0307 11789TIP3 H291942 7.346 7.565 1.216 -0.3353 0.0196 0.1671 11790TIP3 OH291943 0.500 5.544 13.004 -0.5091 0.1687 0.0239 11790TIP3 H191944 0.445 5.469 12.984 2.6795 -2.5432 0.4695 11790TIP3 H291945 0.552 5.558 12.925 -0.9688 1.9073 -0.0134 11791TIP3 OH291946 8.427 4.036 12.516 0.4072 -0.2219 0.2559 11791TIP3 H191947 8.399 3.977 12.445 0.0543 -0.8912 0.9356 11791TIP3 H291948 8.503 3.992 12.555 2.0317 1.2249 -1.1046 11792TIP3 OH291949 11.472 1.642 2.106 -0.4056 -0.3338 0.2447 11792TIP3 H191950 11.548 1.585 2.103 1.1761 1.6461 0.5301 11792TIP3 H291951 11.418 1.615 2.032 0.3513 -2.0424 0.2815 11793TIP3 OH291952 10.795 7.265 11.942 -0.7819 -0.1263 -0.2733 11793TIP3 H191953 10.878 7.219 11.947 0.3348 1.9005 1.4141 11793TIP3 H291954 10.818 7.353 11.911 -2.4194 0.2298 -0.5789 11794TIP3 OH291955 0.181 6.804 1.221 0.2157 -0.4005 -0.0415 11794TIP3 H191956 0.168 6.838 1.132 0.0853 0.4550 0.3007 11794TIP3 H291957 0.276 6.810 1.235 0.3907 -1.6077 -0.5303 11795TIP3 OH291958 3.149 2.706 1.675 0.3851 0.0565 0.0822 11795TIP3 H191959 3.123 2.743 1.760 -0.2582 0.4212 -0.2604 11795TIP3 H291960 3.086 2.635 1.660 0.9146 -0.4431 0.2174 11796TIP3 OH291961 10.609 3.279 12.064 -0.6806 -0.3739 -0.2748 11796TIP3 H191962 10.663 3.209 12.100 -1.4449 -1.1111 -0.5625 11796TIP3 H291963 10.593 3.337 12.138 0.0754 -0.4185 -0.0711 11797TIP3 OH291964 7.282 6.561 1.083 0.0828 -0.2647 -0.4757 11797TIP3 H191965 7.336 6.622 1.032 1.7027 -0.6084 0.7242 11797TIP3 H291966 7.272 6.484 1.027 1.6940 -0.5737 -0.3942 11798TIP3 OH291967 2.491 6.686 3.009 -0.1807 -0.3152 -0.6484 11798TIP3 H191968 2.500 6.720 3.098 0.9673 -1.6778 -0.1914 11798TIP3 H291969 2.397 6.675 2.996 -0.3260 -0.8002 0.6811 11799TIP3 OH291970 2.203 8.379 0.836 0.2530 -0.3093 0.1783 11799TIP3 H191971 2.272 8.440 0.862 -1.6536 3.3028 -2.3875 11799TIP3 H291972 2.230 8.348 0.749 0.0157 -1.1339 0.3945 11800TIP3 OH291973 0.527 1.548 10.282 0.7676 -0.4067 -0.0326 11800TIP3 H191974 0.555 1.536 10.191 1.5647 0.7385 0.0462 11800TIP3 H291975 0.593 1.606 10.320 0.5814 -1.0570 1.3513 11801TIP3 OH291976 6.610 4.579 0.382 -0.5802 -0.6694 0.5170 11801TIP3 H191977 6.632 4.577 0.289 -1.0464 0.2714 0.3825 11801TIP3 H291978 6.557 4.657 0.393 1.1952 0.4192 1.9532 11802TIP3 OH291979 4.320 9.119 10.259 0.0093 0.1965 0.2736 11802TIP3 H191980 4.227 9.105 10.276 0.2930 0.3848 2.2446 11802TIP3 H291981 4.338 9.206 10.295 0.9520 0.1398 -0.0403 11803TIP3 OH291982 8.481 3.583 10.203 -0.1378 0.5262 -0.6327 11803TIP3 H191983 8.512 3.506 10.154 -1.2507 -0.4938 0.2086 11803TIP3 H291984 8.430 3.547 10.276 -0.2615 2.0595 0.0889 11804TIP3 OH291985 8.202 0.303 9.703 -0.4498 -0.0110 -0.1328 11804TIP3 H191986 8.107 0.294 9.703 -0.4772 0.2668 0.1943 11804TIP3 H291987 8.231 0.247 9.631 -0.9488 0.8354 -1.0180 11805TIP3 OH291988 4.604 1.916 12.635 0.0763 0.0835 0.1226 11805TIP3 H191989 4.552 1.892 12.558 0.1089 0.6301 -0.0783 11805TIP3 H291990 4.614 2.011 12.627 0.1795 0.1250 0.7424 11806TIP3 OH291991 4.489 4.100 11.697 -0.1344 -0.6151 0.0590 11806TIP3 H191992 4.486 4.107 11.792 0.0401 1.0131 -0.0264 11806TIP3 H291993 4.515 4.009 11.680 0.9122 -0.6342 1.5700 11807TIP3 OH291994 1.640 4.862 1.826 -0.6247 -0.2399 0.2797 11807TIP3 H191995 1.709 4.798 1.843 1.9763 1.7088 -1.8828 11807TIP3 H291996 1.610 4.889 1.913 -0.4169 -2.8966 1.2492 11808TIP3 OH291997 4.554 6.426 8.738 0.2123 1.1022 -0.1780 11808TIP3 H191998 4.530 6.334 8.732 3.4466 0.1747 -1.4167 11808TIP3 H291999 4.542 6.449 8.830 -0.9474 -0.4524 0.0783 11809TIP3 OH292000 7.049 3.776 9.392 0.0073 -0.2052 -0.1807 11809TIP3 H192001 7.042 3.823 9.475 0.3732 0.6161 -0.6037 11809TIP3 H292002 6.959 3.751 9.371 -0.0375 -0.8359 0.6803 11810TIP3 OH292003 1.137 5.177 1.467 0.4095 0.7812 0.5782 11810TIP3 H192004 1.141 5.164 1.562 0.0620 1.1686 0.6526 11810TIP3 H292005 1.111 5.269 1.457 1.0340 0.9090 0.1009 11811TIP3 OH292006 5.385 4.205 12.931 0.1439 -0.6222 -0.1595 11811TIP3 H192007 5.302 4.251 12.928 -0.4565 -1.6706 -0.0416 11811TIP3 H292008 5.430 4.230 12.850 -0.8274 -1.0220 -0.8319 11812TIP3 OH292009 1.760 0.724 12.723 0.2712 0.2586 -0.0937 11812TIP3 H192010 1.673 0.695 12.750 -0.3867 0.3583 -1.9822 11812TIP3 H292011 1.760 0.818 12.738 -0.3609 0.4313 -1.0872 11813TIP3 OH292012 11.253 4.433 9.367 -0.2754 0.5678 0.3216 11813TIP3 H192013 11.327 4.486 9.397 -0.3440 0.3642 0.8809 11813TIP3 H292014 11.269 4.346 9.405 -0.5764 0.4072 0.0852 11814TIP3 OH292015 4.558 6.621 11.320 0.3112 0.5157 0.0293 11814TIP3 H192016 4.602 6.705 11.337 -2.6018 1.6929 2.7369 11814TIP3 H292017 4.478 6.645 11.273 -1.6722 -0.3353 2.7557 11815TIP3 OH292018 3.387 5.802 0.215 -0.0040 -0.0221 0.0223 11815TIP3 H192019 3.431 5.877 0.254 0.9465 -0.6559 0.2140 11815TIP3 H292020 3.451 5.731 0.220 -1.6657 -1.5303 2.0459 11816TIP3 OH292021 8.474 3.877 9.997 -0.1265 -0.5565 0.2107 11816TIP3 H192022 8.472 3.970 10.021 -0.5420 -0.5068 -0.0028 11816TIP3 H292023 8.409 3.869 9.927 0.8113 -0.7627 -0.6717 11817TIP3 OH292024 10.496 7.630 10.704 0.1537 -0.3630 -0.2884 11817TIP3 H192025 10.449 7.691 10.648 1.0347 -0.2635 -0.9524 11817TIP3 H292026 10.467 7.651 10.793 0.3398 0.9411 -0.5133 11818TIP3 OH292027 3.186 0.157 1.829 -0.2422 0.3146 -0.4286 11818TIP3 H192028 3.130 0.107 1.889 -1.0395 1.6164 -0.0509 11818TIP3 H292029 3.275 0.141 1.861 -0.5515 -0.1171 0.2475 11819TIP3 OH292030 11.091 3.397 4.022 -0.3534 0.0803 -0.1263 11819TIP3 H192031 11.168 3.343 4.007 0.5844 1.1753 0.5677 11819TIP3 H292032 11.036 3.382 3.945 0.6657 -0.5117 -0.7723 11820TIP3 OH292033 7.229 8.429 3.111 -0.3360 0.2092 -0.1275 11820TIP3 H192034 7.269 8.460 3.029 -0.8621 1.3832 0.0379 11820TIP3 H292035 7.179 8.352 3.085 1.2275 -0.7449 -0.5051 11821TIP3 OH292036 1.891 2.385 12.519 0.6149 -0.1740 0.3637 11821TIP3 H192037 1.880 2.461 12.463 0.9289 -1.0519 -0.9490 11821TIP3 H292038 1.979 2.395 12.556 1.2302 -0.5757 -0.9252 11822TIP3 OH292039 7.454 0.014 12.221 -0.5869 -0.7245 0.5105 11822TIP3 H192040 7.360 -0.001 12.236 -0.7576 -0.5856 -0.3602 11822TIP3 H292041 7.466 0.107 12.235 -0.5660 -0.7486 0.6597 11823TIP3 OH292042 8.578 6.236 0.104 0.6868 -0.1075 -0.2062 11823TIP3 H192043 8.570 6.206 0.195 0.8040 0.1363 -0.1168 11823TIP3 H292044 8.581 6.155 0.053 0.5194 -0.2452 -0.0022 11824TIP3 OH292045 5.809 6.440 0.363 -0.5917 0.1640 -0.4555 11824TIP3 H192046 5.724 6.434 0.407 -0.8331 0.0700 -0.9291 11824TIP3 H292047 5.860 6.369 0.402 -1.3442 -0.9877 -1.4783 11825TIP3 OH292048 9.946 4.066 0.870 0.2289 -0.4166 1.1136 11825TIP3 H192049 10.036 4.096 0.862 -0.0200 -0.0706 -1.1824 11825TIP3 H292050 9.912 4.068 0.780 -1.4379 -2.5035 1.6028 11826TIP3 OH292051 10.857 10.717 5.008 0.3925 -0.5648 -0.5955 11826TIP3 H192052 10.780 10.773 5.016 0.0289 -0.9855 -1.0566 11826TIP3 H292053 10.849 10.654 5.079 1.1625 0.3685 0.3538 11827TIP3 OH292054 0.430 6.007 9.213 0.2171 -0.2142 -0.3960 11827TIP3 H192055 0.514 5.990 9.169 -1.6342 0.1177 -4.5035 11827TIP3 H292056 0.396 5.920 9.234 1.5999 -0.3467 1.6078 11828TIP3 OH292057 5.189 2.452 1.292 -0.1276 -0.1964 0.5108 11828TIP3 H192058 5.159 2.534 1.252 0.3668 -0.9542 -1.5512 11828TIP3 H292059 5.161 2.384 1.231 1.3329 -1.3779 1.1086 11829TIP3 OH292060 4.451 8.954 2.501 -0.4346 0.4538 -0.0817 11829TIP3 H192061 4.539 8.962 2.466 -1.5095 1.8815 -2.6994 11829TIP3 H292062 4.436 9.036 2.548 0.2682 -0.6175 2.1433 11830TIP3 OH292063 6.397 2.382 8.839 -0.2312 -0.0608 0.6397 11830TIP3 H192064 6.334 2.327 8.885 0.8618 -0.6356 1.4815 11830TIP3 H292065 6.386 2.469 8.878 0.1899 -0.3844 1.4905 11831TIP3 OH292066 8.398 7.419 10.410 0.1540 0.1022 -0.4477 11831TIP3 H192067 8.424 7.327 10.403 1.8303 0.4196 0.9123 11831TIP3 H292068 8.441 7.462 10.337 1.3234 0.1582 0.2419 11832TIP3 OH292069 2.248 7.976 2.870 0.0995 0.1770 0.5973 11832TIP3 H192070 2.317 8.037 2.897 1.7994 -1.6341 0.4952 11832TIP3 H292071 2.192 7.968 2.947 0.7208 0.6735 1.1140 11833TIP3 OH292072 0.277 3.662 3.815 0.2506 -0.2096 0.1165 11833TIP3 H192073 0.306 3.685 3.903 -0.0552 -0.8207 0.3818 11833TIP3 H292074 0.318 3.578 3.797 -0.2427 -0.4184 -0.0510 11834TIP3 OH292075 5.614 1.947 10.111 -0.2009 -0.1165 0.5827 11834TIP3 H192076 5.574 2.032 10.095 -1.7507 -0.6495 1.4724 11834TIP3 H292077 5.589 1.924 10.201 1.9929 -0.5643 1.1396 11835TIP3 OH292078 4.782 3.393 1.553 0.4055 -0.4605 -0.2328 11835TIP3 H192079 4.807 3.362 1.466 0.3030 1.2140 -0.8968 11835TIP3 H292080 4.702 3.345 1.574 0.0512 -0.3856 -1.3618 11836TIP3 OH292081 1.071 9.703 11.592 0.4016 -0.0314 0.1845 11836TIP3 H192082 1.068 9.774 11.528 -1.1481 -0.8177 -0.6782 11836TIP3 H292083 1.144 9.726 11.650 0.9681 1.4124 -1.0296 11837TIP3 OH292084 5.197 4.084 3.859 0.1196 -0.6356 -0.8686 11837TIP3 H192085 5.285 4.103 3.890 -0.3257 -0.8524 0.5850 11837TIP3 H292086 5.153 4.169 3.856 0.3207 -0.5469 -1.4471 11838TIP3 OH292087 5.678 9.101 11.998 0.1939 -0.8480 -0.4980 11838TIP3 H192088 5.694 9.014 12.034 0.1542 -0.5501 0.2652 11838TIP3 H292089 5.591 9.095 11.959 0.0382 -1.0513 -0.1272 11839TIP3 OH292090 1.871 10.190 2.525 -0.2255 0.3492 -0.4277 11839TIP3 H192091 1.843 10.106 2.487 1.9124 -0.7553 0.2686 11839TIP3 H292092 1.967 10.182 2.531 0.1003 3.0878 -0.8740 11840TIP3 OH292093 0.100 7.023 11.454 -0.5696 -0.2689 -0.0933 11840TIP3 H192094 0.071 6.983 11.536 0.1730 -1.0037 -0.1738 11840TIP3 H292095 0.115 7.115 11.476 0.3236 -0.6051 0.8049 11841TIP3 OH292096 11.371 3.320 3.905 0.4057 0.2573 0.1679 11841TIP3 H192097 11.441 3.271 3.862 -0.6105 -0.3411 -0.8521 11841TIP3 H292098 11.416 3.381 3.963 1.7981 0.3761 -0.9950 11842TIP3 OH292099 8.153 1.978 10.604 0.0350 0.1872 0.0300 11842TIP3 H192100 8.191 2.057 10.641 2.3881 0.2213 -2.1786 11842TIP3 H292101 8.224 1.914 10.607 -0.5611 -0.6221 -1.7702 11843TIP3 OH292102 3.181 0.201 3.027 -0.4510 0.7443 0.0422 11843TIP3 H192103 3.238 0.125 3.017 -2.1303 -0.3091 -2.7068 11843TIP3 H292104 3.236 0.276 3.003 -0.0907 -0.2325 -2.4236 11844TIP3 OH292105 3.469 8.443 7.809 -0.1567 0.1440 -0.4112 11844TIP3 H192106 3.475 8.357 7.769 -0.9513 0.5974 -1.5794 11844TIP3 H292107 3.375 8.461 7.814 0.0025 1.2513 -0.9303 11845TIP3 OH292108 11.816 2.351 4.055 -0.6252 -0.6387 -0.1886 11845TIP3 H192109 11.814 2.356 4.151 1.7322 -0.5729 -0.0827 11845TIP3 H292110 11.729 2.380 4.028 -0.6391 1.6378 1.8753 11846TIP3 OH292111 7.756 5.590 11.541 0.1545 0.5389 0.1597 11846TIP3 H192112 7.806 5.565 11.620 1.6419 1.5637 -0.4206 11846TIP3 H292113 7.782 5.680 11.523 -1.9880 1.1476 -0.1698 11847TIP3 OH292114 7.446 9.976 3.817 -0.0852 0.1232 -0.0015 11847TIP3 H192115 7.518 9.978 3.880 -0.1849 -0.6828 0.1476 11847TIP3 H292116 7.389 10.049 3.843 1.2848 1.5648 -0.8661 11848TIP3 OH292117 1.835 0.877 3.818 0.0773 0.2291 -0.2189 11848TIP3 H192118 1.824 0.784 3.841 -0.7403 -0.0743 -1.7229 11848TIP3 H292119 1.865 0.918 3.899 -0.4579 -1.1837 0.7367 11849TIP3 OH292120 2.296 11.796 11.080 -0.0429 0.1527 0.7125 11849TIP3 H192121 2.343 11.878 11.095 -0.0248 -0.1326 2.2923 11849TIP3 H292122 2.346 11.753 11.010 0.0867 1.3607 0.0346 11850TIP3 OH292123 8.436 8.666 11.018 -0.1722 0.4208 -0.3148 11850TIP3 H192124 8.376 8.730 10.980 -0.5958 -0.2546 -0.8058 11850TIP3 H292125 8.388 8.583 11.015 1.1023 -0.3205 -1.5593 11851TIP3 OH292126 0.391 10.677 1.836 -0.1149 0.0507 -0.6567 11851TIP3 H192127 0.380 10.758 1.787 0.8202 0.2639 -0.5380 11851TIP3 H292128 0.474 10.688 1.881 -0.6207 -0.4335 0.4208 11852TIP3 OH292129 7.466 11.173 10.401 -0.2703 -0.9578 -0.0066 11852TIP3 H192130 7.425 11.196 10.317 -2.2888 -0.8782 0.9219 11852TIP3 H292131 7.480 11.079 10.395 3.0399 -0.4990 -1.7641 11853TIP3 OH292132 4.273 9.188 9.398 -0.0438 0.2479 0.3995 11853TIP3 H192133 4.200 9.190 9.337 0.4144 -0.9343 -0.2141 11853TIP3 H292134 4.350 9.208 9.345 0.6613 -2.8427 0.0315 11854TIP3 OH292135 2.918 7.845 8.522 0.4661 -0.8236 -0.7665 11854TIP3 H192136 2.930 7.755 8.553 -0.4366 -0.4993 0.5850 11854TIP3 H292137 2.933 7.839 8.427 -0.3606 -2.5588 -0.8382 11855TIP3 OH292138 8.921 8.004 12.059 0.1904 -0.0955 0.2139 11855TIP3 H192139 8.920 7.908 12.054 -1.1714 -0.1018 0.2268 11855TIP3 H292140 8.967 8.024 12.140 0.2821 -0.7541 0.3265 11856TIP3 OH292141 11.395 9.560 12.343 0.3582 0.0194 -0.7531 11856TIP3 H192142 11.458 9.629 12.364 0.4990 -0.5064 0.6382 11856TIP3 H292143 11.327 9.604 12.291 1.1034 0.9079 -0.9961 11857TIP3 OH292144 8.688 4.886 0.595 -0.0007 0.6065 0.1402 11857TIP3 H192145 8.632 4.811 0.576 1.0665 -0.0827 -0.4123 11857TIP3 H292146 8.726 4.910 0.511 0.9861 0.6661 0.5806 11858TIP3 OH292147 5.341 0.892 3.894 -0.2122 -0.3380 0.6399 11858TIP3 H192148 5.421 0.940 3.917 -0.4153 -0.2139 1.0936 11858TIP3 H292149 5.326 0.914 3.802 -0.6944 1.0530 1.0277 11859TIP3 OH292150 5.252 0.942 11.663 -0.1862 -0.1794 -0.4238 11859TIP3 H192151 5.195 0.891 11.721 -0.8384 -1.6453 -2.2368 11859TIP3 H292152 5.336 0.896 11.666 0.3686 0.8796 0.8064 11860TIP3 OH292153 8.902 4.262 9.740 -0.4291 0.2668 0.0652 11860TIP3 H192154 8.918 4.309 9.658 -1.8038 -0.8356 -0.8654 11860TIP3 H292155 8.909 4.169 9.716 -2.7940 -0.1358 0.7220 11861TIP3 OH292156 6.649 6.839 0.765 0.0034 0.9641 0.4799 11861TIP3 H192157 6.555 6.851 0.753 0.2046 3.2646 0.7565 11861TIP3 H292158 6.685 6.928 0.767 2.2250 0.1546 0.1556 11862TIP3 OH292159 3.416 9.931 12.494 0.1449 0.1112 -0.0331 11862TIP3 H192160 3.478 9.872 12.451 2.3252 0.7800 1.9788 11862TIP3 H292161 3.456 10.018 12.485 -1.4714 0.8720 -0.2589 11863TIP3 OH292162 1.836 7.577 0.137 -0.1240 -0.2693 -0.1165 11863TIP3 H192163 1.884 7.637 0.193 -0.7984 0.7263 -0.5760 11863TIP3 H292164 1.840 7.616 0.050 1.1224 -1.9178 -0.8487 11864TIP3 OH292165 1.931 4.317 8.390 1.0106 1.0947 -0.6271 11864TIP3 H192166 1.978 4.400 8.399 2.0745 0.3875 0.8914 11864TIP3 H292167 1.934 4.298 8.296 -2.1994 4.3282 -1.6243 11865TIP3 OH292168 9.284 10.029 0.097 -0.4267 0.2305 -0.2072 11865TIP3 H192169 9.201 9.998 0.135 0.6723 -1.1660 1.2154 11865TIP3 H292170 9.345 10.029 0.171 1.2205 -0.2816 -1.5039 11866TIP3 OH292171 11.662 0.218 12.047 0.0515 0.1950 0.1921 11866TIP3 H192172 11.649 0.277 11.973 1.2112 0.1670 -0.0588 11866TIP3 H292173 11.721 0.266 12.106 0.5766 -0.4862 0.2368 11867TIP3 OH292174 3.969 8.594 3.849 0.1368 0.0061 0.0958 11867TIP3 H192175 3.906 8.660 3.878 -0.1067 0.5306 -1.5080 11867TIP3 H292176 3.918 8.537 3.791 1.6193 2.0977 -3.6077 11868TIP3 OH292177 8.779 2.986 8.335 0.3271 -0.4770 0.4142 11868TIP3 H192178 8.777 3.081 8.322 -0.6486 0.0300 3.3256 11868TIP3 H292179 8.731 2.950 8.260 -1.9411 1.6312 0.7067 11869TIP3 OH292180 6.999 3.273 11.480 -0.1398 0.2306 -0.5524 11869TIP3 H192181 6.992 3.318 11.564 -1.3550 -0.5083 -0.2346 11869TIP3 H292182 7.009 3.344 11.416 -0.2188 0.8510 0.1096 11870TIP3 OH292183 11.485 6.956 0.265 0.0648 -0.0909 -0.0038 11870TIP3 H192184 11.570 6.949 0.309 1.1207 0.2952 -1.9007 11870TIP3 H292185 11.486 7.044 0.226 -0.5977 -0.6185 -1.2543 11871TIP3 OH292186 6.508 4.996 9.501 0.0223 -0.0503 0.0219 11871TIP3 H192187 6.413 4.983 9.504 -0.0970 0.5335 3.4172 11871TIP3 H292188 6.520 5.075 9.449 -1.2665 -0.4885 -1.0037 11872TIP3 OH292189 6.361 5.031 10.937 0.7820 -0.0779 -0.5443 11872TIP3 H192190 6.442 5.030 10.989 -0.4073 0.2829 1.4218 11872TIP3 H292191 6.296 4.988 10.993 -1.0217 2.0062 -0.8833 11873TIP3 OH292192 11.097 1.238 8.951 -0.4604 0.5792 -0.3408 11873TIP3 H192193 11.069 1.263 9.039 -0.3101 -0.0540 -0.1073 11873TIP3 H292194 11.016 1.217 8.905 -0.3814 -2.0514 0.5820 11874TIP3 OH292195 1.913 6.724 0.244 -0.5439 0.2134 -0.2482 11874TIP3 H192196 1.834 6.727 0.298 -0.0275 1.2399 0.4997 11874TIP3 H292197 1.982 6.695 0.304 -0.5447 -1.8304 -1.1769 11875TIP3 OH292198 4.571 5.476 12.000 0.7785 0.7252 -0.1361 11875TIP3 H192199 4.534 5.562 11.983 -0.2592 0.6691 1.6080 11875TIP3 H292200 4.551 5.458 12.092 -0.3175 -1.9917 -0.7900 11876TIP3 OH292201 8.815 8.796 1.391 -0.1575 -0.1210 -0.1075 11876TIP3 H192202 8.884 8.845 1.435 -0.7925 0.4526 0.2668 11876TIP3 H292203 8.828 8.815 1.298 0.1530 0.0311 -0.0325 11877TIP3 OH292204 7.763 7.754 1.654 0.6227 -0.5377 -0.2731 11877TIP3 H192205 7.710 7.732 1.730 1.1573 -0.7467 0.0461 11877TIP3 H292206 7.822 7.680 1.643 0.2327 -0.7230 -1.1881 11878TIP3 OH292207 9.811 2.856 3.495 0.4263 -0.0130 0.2090 11878TIP3 H192208 9.727 2.824 3.527 0.4784 0.6223 1.0143 11878TIP3 H292209 9.860 2.878 3.574 1.2869 -0.2185 -0.2572 11879TIP3 OH292210 6.428 11.111 11.406 -0.0673 -0.0362 -0.3621 11879TIP3 H192211 6.491 11.179 11.433 1.8438 -2.1220 0.7360 11879TIP3 H292212 6.379 11.091 11.485 -1.0417 0.4253 -0.8312 11880TIP3 OH292213 3.871 11.202 9.663 -0.0304 0.3236 -0.0763 11880TIP3 H192214 3.948 11.237 9.707 1.0747 -0.5428 -1.2452 11880TIP3 H292215 3.855 11.261 9.590 0.6265 -0.4540 -0.8740 11881TIP3 OH292216 5.280 2.897 11.611 0.4111 0.2734 0.5489 11881TIP3 H192217 5.288 2.956 11.536 -0.7651 -0.6289 -0.3332 11881TIP3 H292218 5.255 2.813 11.572 0.6535 -0.4464 1.8939 11882TIP3 OH292219 1.213 0.074 3.560 -0.1441 0.6520 -0.1417 11882TIP3 H192220 1.160 0.130 3.616 -1.2683 0.1133 -0.6196 11882TIP3 H292221 1.151 0.010 3.525 1.3484 -1.8953 1.5985 11883TIP3 OH292222 3.161 8.169 10.579 -0.0141 0.8723 0.2920 11883TIP3 H192223 3.118 8.250 10.551 1.5702 1.5381 -0.3733 11883TIP3 H292224 3.139 8.161 10.672 -2.5390 0.4865 -0.2680 11884TIP3 OH292225 6.894 7.723 3.049 0.1030 0.6637 -0.7114 11884TIP3 H192226 6.945 7.651 3.011 -0.3679 -0.0617 0.0244 11884TIP3 H292227 6.961 7.784 3.080 0.5084 0.5536 -1.3300 11885TIP3 OH292228 7.907 11.816 3.084 0.1737 0.6089 -0.8010 11885TIP3 H192229 7.992 11.838 3.048 1.0023 -0.0982 0.6280 11885TIP3 H292230 7.923 11.803 3.178 -1.2600 -0.7291 -0.6917 11886TIP3 OH292231 5.899 2.425 8.924 -0.4429 -0.0214 -0.3088 11886TIP3 H192232 5.810 2.458 8.929 -0.5696 -0.4491 0.7416 11886TIP3 H292233 5.940 2.455 9.005 -0.9014 -3.2103 1.2890 11887TIP3 OH292234 9.867 1.415 0.953 -0.0514 0.4435 -0.0681 11887TIP3 H192235 9.853 1.495 0.902 0.8336 0.0950 -0.8869 11887TIP3 H292236 9.904 1.446 1.036 0.6316 0.8790 -0.5187 11888TIP3 OH292237 10.956 5.387 0.691 0.3960 -0.9020 -0.0878 11888TIP3 H192238 10.897 5.443 0.640 2.1169 2.0313 0.9061 11888TIP3 H292239 10.919 5.299 0.682 -2.5620 0.3541 -1.6534 11889TIP3 OH292240 0.846 7.338 9.481 -0.3264 -0.0816 -0.2859 11889TIP3 H192241 0.855 7.361 9.574 0.8356 0.5923 -0.5419 11889TIP3 H292242 0.831 7.422 9.437 -0.3257 -0.3273 -0.7610 11890TIP3 OH292243 0.809 3.471 8.695 0.2466 0.8157 -0.4717 11890TIP3 H192244 0.748 3.435 8.630 -0.8861 -1.5151 1.6993 11890TIP3 H292245 0.849 3.394 8.735 2.0646 2.2183 0.5556 11891TIP3 OH292246 11.237 2.930 11.569 0.1779 0.1976 0.1915 11891TIP3 H192247 11.321 2.975 11.561 0.0283 0.3084 -1.0037 11891TIP3 H292248 11.206 2.951 11.657 -0.2555 3.0959 -0.5496 11892TIP3 OH292249 5.500 0.217 3.355 -0.7095 -0.4736 0.4563 11892TIP3 H192250 5.537 0.128 3.361 -0.3045 -0.3300 0.1520 11892TIP3 H292251 5.414 0.210 3.396 -0.1850 -0.7195 1.5615 11893TIP3 OH292252 6.277 5.216 1.824 -0.0417 -0.0470 -0.5057 11893TIP3 H192253 6.285 5.310 1.837 1.8318 -0.2169 -0.1853 11893TIP3 H292254 6.264 5.181 1.912 0.0794 -0.1657 -0.5357 11894TIP3 OH292255 10.688 9.498 8.226 0.0576 0.5657 0.0545 11894TIP3 H192256 10.636 9.520 8.149 -0.4749 1.0954 0.5558 11894TIP3 H292257 10.717 9.582 8.260 2.4848 0.2430 -1.0293 11895TIP3 OH292258 5.007 0.468 8.424 0.3459 0.5128 -0.0045 11895TIP3 H192259 4.919 0.499 8.446 0.4009 1.7453 -1.3962 11895TIP3 H292260 5.001 0.441 8.333 0.9016 -1.4918 0.4973 11896TIP3 OH292261 11.592 9.806 9.647 0.1582 -0.6279 -0.6207 11896TIP3 H192262 11.605 9.816 9.553 -0.9538 -2.9955 -1.0790 11896TIP3 H292263 11.588 9.712 9.662 1.3967 -0.3697 1.9828 11897TIP3 OH292264 7.985 0.835 3.399 0.2530 -0.6568 0.0076 11897TIP3 H192265 8.075 0.809 3.381 0.1514 -0.8220 -0.2598 11897TIP3 H292266 7.977 0.922 3.360 0.7105 -0.0306 1.2474 11898TIP3 OH292267 0.996 1.926 3.058 -0.0924 -0.1433 -0.3579 11898TIP3 H192268 1.033 1.955 2.974 0.9490 -0.1506 0.0844 11898TIP3 H292269 0.911 1.970 3.063 -0.8383 -1.2714 -2.0685 11899TIP3 OH292270 10.303 10.577 9.096 -0.6026 0.3425 0.6571 11899TIP3 H192271 10.372 10.552 9.158 -0.2035 -0.8144 -0.2198 11899TIP3 H292272 10.266 10.657 9.133 -0.8384 -0.6513 2.7625 11900TIP3 OH292273 11.292 9.466 1.657 0.3177 -0.0024 -0.1164 11900TIP3 H192274 11.254 9.546 1.620 0.0189 0.0422 0.2830 11900TIP3 H292275 11.385 9.486 1.666 0.3362 0.1030 -0.5331 11901TIP3 OH292276 9.058 3.553 1.210 -0.4027 -0.2720 -0.3220 11901TIP3 H192277 9.065 3.501 1.129 2.1172 0.0969 -0.4228 11901TIP3 H292278 9.009 3.496 1.270 -1.4137 -0.9795 -1.7351 11902TIP3 OH292279 1.796 9.592 1.062 -0.6870 0.6277 0.5536 11902TIP3 H192280 1.839 9.664 1.107 -0.7022 1.6882 -1.0395 11902TIP3 H292281 1.754 9.632 0.986 0.7603 -1.2229 -1.3934 11903TIP3 OH292282 10.556 4.354 0.089 -0.0080 -0.6165 -0.1592 11903TIP3 H192283 10.536 4.273 0.041 0.5121 -0.1102 -1.2379 11903TIP3 H292284 10.563 4.421 0.022 2.3584 -0.1880 0.4125 11904TIP3 OH292285 0.715 10.305 8.352 -0.7763 0.2156 1.4699 11904TIP3 H192286 0.792 10.330 8.302 -1.5622 1.2116 0.7003 11904TIP3 H292287 0.661 10.255 8.290 -1.1604 0.3277 1.7100 11905TIP3 OH292288 4.457 11.330 3.689 -0.4044 -0.5707 0.2866 11905TIP3 H192289 4.433 11.403 3.632 4.1563 1.6742 0.8222 11905TIP3 H292290 4.453 11.367 3.777 2.2358 -0.7241 0.5438 11906TIP3 OH292291 4.221 0.616 4.807 0.2716 -0.1311 0.1704 11906TIP3 H192292 4.294 0.589 4.863 -0.4635 -0.5088 0.9705 11906TIP3 H292293 4.178 0.534 4.783 0.0436 0.0998 -0.2160 11907TIP3 OH292294 9.517 1.654 0.847 -0.5517 -0.2818 -0.1920 11907TIP3 H192295 9.612 1.663 0.845 -0.6414 0.4958 -1.2791 11907TIP3 H292296 9.502 1.566 0.882 0.5383 -0.0614 0.8698 11908TIP3 OH292297 8.930 1.949 12.260 -0.2446 -0.2594 0.4207 11908TIP3 H192298 8.839 1.950 12.288 -1.0174 -2.5528 -1.6125 11908TIP3 H292299 8.980 1.944 12.342 -2.0152 -0.5664 1.5365 11909TIP3 OH292300 3.718 6.112 11.846 -0.4699 -0.6093 0.5157 11909TIP3 H192301 3.669 6.046 11.894 1.2559 -3.4538 -1.2626 11909TIP3 H292302 3.680 6.110 11.758 0.4010 -0.1423 0.1192 11910TIP3 OH292303 8.590 7.040 0.085 -0.3019 0.4649 0.0957 11910TIP3 H192304 8.625 7.016 0.170 -0.0988 0.3425 -0.0195 11910TIP3 H292305 8.599 7.135 0.081 0.6161 0.3747 -0.1849 11911TIP3 OH292306 3.315 4.176 2.048 0.0399 0.4155 -0.1148 11911TIP3 H192307 3.354 4.128 2.121 2.1247 0.1098 -1.3438 11911TIP3 H292308 3.382 4.239 2.022 -0.5641 0.3906 -1.8702 11912TIP3 OH292309 11.701 4.244 11.042 -0.2659 -0.1132 0.0727 11912TIP3 H192310 11.763 4.278 10.978 0.7008 -1.5451 0.2096 11912TIP3 H292311 11.681 4.319 11.098 0.5525 0.6142 -0.5888 11913TIP3 OH292312 2.867 8.238 11.361 0.2803 0.2208 -1.0513 11913TIP3 H192313 2.802 8.306 11.377 0.3191 0.1730 -0.6730 11913TIP3 H292314 2.853 8.212 11.270 0.3992 0.8677 -1.2539 11914TIP3 OH292315 4.280 1.869 1.392 0.0351 -0.2718 -0.2271 11914TIP3 H192316 4.268 1.784 1.433 0.2355 -0.4643 -0.5577 11914TIP3 H292317 4.226 1.929 1.444 -1.6518 -0.9299 -1.1093 11915TIP3 OH292318 3.953 11.607 8.472 0.7544 -0.2798 1.0030 11915TIP3 H192319 4.023 11.560 8.426 -0.7591 0.4573 -2.3765 11915TIP3 H292320 3.896 11.538 8.505 1.7894 -0.8489 1.6532 11916TIP3 OH292321 4.231 11.760 8.860 -0.4890 -0.2678 0.0193 11916TIP3 H192322 4.219 11.767 8.765 -0.9104 -0.7877 0.0289 11916TIP3 H292323 4.197 11.673 8.882 0.9199 -0.7503 0.4339 11917TIP3 OH292324 2.015 7.220 1.247 0.4101 0.2974 -0.5265 11917TIP3 H192325 2.022 7.314 1.261 -2.3546 0.7232 -1.3878 11917TIP3 H292326 1.952 7.190 1.313 -0.4058 -0.5289 -1.6344 11918TIP3 OH292327 11.180 5.410 0.505 0.0542 0.2525 -0.8800 11918TIP3 H192328 11.275 5.399 0.509 -0.2505 -3.7040 -0.5592 11918TIP3 H292329 11.152 5.412 0.596 -0.3155 -1.3576 -0.9296 11919TIP3 OH292330 10.832 4.321 0.197 -0.2055 -0.0315 0.0246 11919TIP3 H192331 10.741 4.295 0.180 0.2996 -2.0752 0.1641 11919TIP3 H292332 10.863 4.355 0.113 -0.9301 0.1232 -0.1889 11920TIP3 OH292333 1.158 10.156 8.754 -0.0149 0.3197 0.0088 11920TIP3 H192334 1.130 10.065 8.753 -0.2634 0.3893 0.4038 11920TIP3 H292335 1.079 10.206 8.731 -0.1339 0.4908 0.7359 11921TIP3 OH292336 0.791 2.915 9.457 -0.5200 0.0251 0.0692 11921TIP3 H192337 0.806 2.994 9.509 -0.8347 0.9907 -1.2506 11921TIP3 H292338 0.853 2.923 9.384 0.1515 -1.4709 0.4354 11922TIP3 OH292339 4.933 7.450 2.160 -0.3079 -0.3981 -0.4514 11922TIP3 H192340 4.966 7.361 2.148 0.6863 -0.2013 0.6882 11922TIP3 H292341 4.851 7.451 2.110 0.4747 -1.4420 -1.8487 11923TIP3 OH292342 1.009 3.722 11.850 0.2659 0.1792 0.0052 11923TIP3 H192343 1.015 3.651 11.914 0.1875 0.2337 0.0742 11923TIP3 H292344 1.021 3.801 11.903 -1.6291 0.3378 0.2386 11924TIP3 OH292345 1.733 5.079 8.294 0.2789 -0.9220 0.4216 11924TIP3 H192346 1.787 5.076 8.215 0.3781 -1.6545 0.5032 11924TIP3 H292347 1.742 5.168 8.326 -2.4323 0.4680 -2.2199 11925TIP3 OH292348 8.501 11.773 1.773 0.3475 -0.0754 0.5390 11925TIP3 H192349 8.584 11.821 1.767 0.2720 -0.1501 -3.0994 11925TIP3 H292350 8.433 11.840 1.762 0.1099 -0.5291 -0.8696 11926TIP3 OH292351 11.442 8.589 8.178 0.4281 -0.3028 0.2244 11926TIP3 H192352 11.480 8.501 8.172 2.4424 0.5759 -0.8648 11926TIP3 H292353 11.481 8.627 8.257 -0.3090 -0.3201 0.6004 11927TIP3 OH292354 3.666 8.663 4.978 -0.2404 -0.0196 -0.6554 11927TIP3 H192355 3.630 8.693 5.062 -1.1522 -1.8661 -0.3383 11927TIP3 H292356 3.616 8.709 4.912 1.7985 2.9949 -0.2900 11928TIP3 OH292357 3.402 1.560 10.680 -0.1714 0.2064 0.1142 11928TIP3 H192358 3.472 1.608 10.725 0.2906 -1.5374 1.3764 11928TIP3 H292359 3.447 1.508 10.614 -0.3440 -0.3700 0.4412 11929TIP3 OH292360 10.214 2.703 11.232 0.0786 -0.3231 -0.0941 11929TIP3 H192361 10.214 2.624 11.178 0.2359 0.0027 -0.5759 11929TIP3 H292362 10.168 2.677 11.311 -0.6374 -0.6518 -0.6084 11930TIP3 OH292363 0.251 3.345 3.000 0.0299 0.1485 -0.5562 11930TIP3 H192364 0.178 3.323 3.058 0.8797 0.5025 0.6835 11930TIP3 H292365 0.216 3.416 2.945 -0.2504 1.0637 0.7485 11931TIP3 OH292366 9.930 11.771 3.933 -0.2507 -0.1643 -0.5477 11931TIP3 H192367 9.924 11.713 3.857 0.9642 0.0187 -0.8048 11931TIP3 H292368 9.998 11.834 3.910 0.9285 -0.7430 1.0850 11932TIP3 OH292369 5.457 6.188 8.909 -0.1238 0.0542 0.2648 11932TIP3 H192370 5.526 6.173 8.974 1.2706 -1.4056 -1.4464 11932TIP3 H292371 5.478 6.274 8.871 0.7256 -0.3351 -0.1716 11933TIP3 OH292372 6.901 3.211 4.463 0.0127 -0.6460 0.1352 11933TIP3 H192373 6.818 3.244 4.498 -0.6250 -2.1277 0.1278 11933TIP3 H292374 6.936 3.283 4.411 -1.9116 -0.3965 -0.9184 11934TIP3 OH292375 11.856 1.665 2.165 -0.6984 0.1315 0.2382 11934TIP3 H192376 11.852 1.718 2.085 0.7812 1.5631 1.0710 11934TIP3 H292377 11.791 1.595 2.150 -0.9368 0.7371 -1.9153 11935TIP3 OH292378 1.229 8.404 3.523 -0.0784 0.1405 -0.7622 11935TIP3 H192379 1.281 8.326 3.541 -0.7403 -0.2967 -0.6943 11935TIP3 H292380 1.199 8.392 3.432 -0.7425 -0.0262 -0.5284 11936TIP3 OH292381 9.998 9.197 8.443 0.1052 -0.3306 0.3082 11936TIP3 H192382 9.922 9.140 8.449 0.0766 -0.5252 -1.3603 11936TIP3 H292383 10.065 9.144 8.399 -0.8216 1.6246 -4.0364 11937TIP3 OH292384 6.169 8.581 3.306 -0.2588 0.3354 -0.6246 11937TIP3 H192385 6.094 8.561 3.251 -0.8728 -1.4791 0.7723 11937TIP3 H292386 6.135 8.637 3.375 -0.1676 0.1560 -0.4303 11938TIP3 OH292387 5.715 3.390 9.985 0.0165 -0.0515 -0.0892 11938TIP3 H192388 5.748 3.440 10.060 -0.1914 -0.7079 0.4449 11938TIP3 H292389 5.654 3.328 10.023 -0.4985 -0.0345 -0.8712 11939TIP3 OH292390 8.610 0.942 10.394 -0.1637 -0.1855 0.3620 11939TIP3 H192391 8.591 0.859 10.351 0.6696 -0.6872 0.9376 11939TIP3 H292392 8.585 0.928 10.485 2.6475 -0.8350 1.1393 11940TIP3 OH292393 1.509 10.983 2.403 -0.2933 -0.2912 0.3592 11940TIP3 H192394 1.493 10.953 2.313 -0.7839 1.1981 -0.0681 11940TIP3 H292395 1.575 10.922 2.437 0.1388 -0.6807 -1.1200 11941TIP3 OH292396 6.333 6.207 3.567 0.1858 -0.4591 0.7492 11941TIP3 H192397 6.241 6.187 3.549 0.4833 -0.4723 -0.9196 11941TIP3 H292398 6.345 6.295 3.531 0.7485 -0.3001 1.3048 11942TIP3 OH292399 1.119 4.317 9.865 0.2151 0.2429 -0.6446 11942TIP3 H192400 1.181 4.356 9.926 1.5833 -0.6027 -1.4491 11942TIP3 H292401 1.042 4.299 9.918 0.5081 1.6375 0.2998 11943TIP3 OH292402 9.476 3.895 9.482 -0.1116 0.1470 -0.2627 11943TIP3 H192403 9.400 3.862 9.434 -1.6986 0.3756 1.9267 11943TIP3 H292404 9.452 3.883 9.574 2.7711 -0.3020 0.5119 11944TIP3 OH292405 1.720 9.586 3.102 -0.2209 0.4346 -0.8605 11944TIP3 H192406 1.755 9.499 3.089 -0.0025 0.3574 0.2081 11944TIP3 H292407 1.633 9.583 3.062 0.2873 0.1303 -1.9880 11945TIP3 OH292408 9.996 2.453 1.045 -0.2744 -0.4651 -0.4603 11945TIP3 H192409 9.998 2.358 1.059 -2.2243 -0.3648 0.9419 11945TIP3 H292410 9.922 2.483 1.097 0.6546 1.9322 -0.3916 11946TIP3 OH292411 4.671 2.424 11.867 -0.0369 -0.2090 0.1204 11946TIP3 H192412 4.695 2.478 11.792 -1.3316 0.4503 0.1551 11946TIP3 H292413 4.745 2.432 11.927 1.6432 -1.8152 -1.5993 11947TIP3 OH292414 10.972 6.239 3.692 -0.4129 -0.0110 0.5388 11947TIP3 H192415 11.032 6.312 3.684 0.5556 -0.7875 0.5637 11947TIP3 H292416 10.885 6.277 3.677 0.0085 1.2507 1.2060 11948TIP3 OH292417 8.544 6.757 0.827 -0.0620 0.3341 0.9725 11948TIP3 H192418 8.488 6.825 0.864 -1.5684 -0.5404 0.4193 11948TIP3 H292419 8.488 6.679 0.826 1.6642 -0.9996 1.8089 11949TIP3 OH292420 7.002 5.553 9.622 -0.5239 -0.0051 -0.1095 11949TIP3 H192421 7.037 5.486 9.563 0.5805 0.5760 -0.1410 11949TIP3 H292422 6.969 5.622 9.563 -1.7509 -0.5418 -0.0799 11950TIP3 OH292423 7.142 11.557 11.634 -0.1125 -0.5289 0.3000 11950TIP3 H192424 7.234 11.557 11.610 0.3210 -2.7853 1.6847 11950TIP3 H292425 7.124 11.467 11.661 -2.3548 0.1794 1.4243 11951TIP3 OH292426 3.765 0.835 8.482 0.3034 -0.8252 -0.7857 11951TIP3 H192427 3.799 0.802 8.399 0.7898 -0.9913 -0.5230 11951TIP3 H292428 3.758 0.930 8.469 3.7394 -0.3109 0.1124 11952TIP3 OH292429 0.893 5.344 1.981 0.3097 0.3307 0.6824 11952TIP3 H192430 0.857 5.421 2.025 -0.6318 -0.5803 1.5517 11952TIP3 H292431 0.862 5.350 1.891 0.3914 1.0414 0.6929 11953TIP3 OH292432 7.100 0.087 0.918 -0.1894 -0.1386 0.3672 11953TIP3 H192433 7.056 0.163 0.882 -2.2618 -2.0196 -1.3920 11953TIP3 H292434 7.134 0.116 1.003 -3.3429 1.9685 1.0565 11954TIP3 OH292435 6.021 10.493 0.001 -0.0131 -0.5401 -0.3122 11954TIP3 H192436 6.043 10.583 -0.024 2.2624 -1.3751 -1.5391 11954TIP3 H292437 5.970 10.503 0.082 0.2780 1.8328 -0.3461 11955TIP3 OH292438 1.956 6.231 11.913 -0.6036 -0.2807 -0.2986 11955TIP3 H192439 1.897 6.304 11.893 -0.5393 0.0953 0.8044 11955TIP3 H292440 1.899 6.165 11.952 -0.0342 1.1291 3.3718 11956TIP3 OH292441 4.685 0.441 10.146 -0.3010 0.3963 -0.4528 11956TIP3 H192442 4.699 0.483 10.061 -1.5204 0.1034 -0.8106 11956TIP3 H292443 4.635 0.504 10.197 -0.6204 0.0827 -0.3773 11957TIP3 OH292444 3.969 1.533 3.046 -0.8558 0.2389 -0.1982 11957TIP3 H192445 4.040 1.595 3.060 -1.4283 0.6799 0.9489 11957TIP3 H292446 3.985 1.496 2.960 0.8255 0.2295 0.0876 11958TIP3 OH292447 9.956 3.471 8.692 0.3999 0.0627 0.3772 11958TIP3 H192448 9.972 3.559 8.659 3.0241 -0.7433 -0.7091 11958TIP3 H292449 9.888 3.436 8.634 -0.0913 1.0722 0.3162 11959TIP3 OH292450 2.960 0.077 8.573 -0.0718 -0.1613 0.3031 11959TIP3 H192451 2.871 0.051 8.600 0.4432 -1.2964 0.9852 11959TIP3 H292452 3.007 -0.006 8.565 1.3895 0.5033 1.6375 11960TIP3 OH292453 1.259 4.511 2.512 0.3231 1.1319 0.4219 11960TIP3 H192454 1.345 4.511 2.556 1.4090 -0.5249 -1.5476 11960TIP3 H292455 1.280 4.525 2.420 -1.4748 0.0252 -0.1876 11961TIP3 OH292456 2.596 5.442 1.578 -0.2919 0.0159 -0.0273 11961TIP3 H192457 2.600 5.490 1.661 0.7125 -2.8800 1.7542 11961TIP3 H292458 2.535 5.492 1.525 0.0584 2.7680 1.9138 11962TIP3 OH292459 10.412 7.164 2.066 0.1817 0.0377 -0.1228 11962TIP3 H192460 10.440 7.254 2.049 0.1540 0.9603 3.7902 11962TIP3 H292461 10.321 7.172 2.094 0.1564 -1.2377 0.2412 11963TIP3 OH292462 4.817 0.882 11.434 0.0937 0.0344 0.0194 11963TIP3 H192463 4.855 0.901 11.520 -0.2622 0.3246 0.1129 11963TIP3 H292464 4.724 0.868 11.451 0.5008 -3.4935 0.2457 11964TIP3 OH292465 6.597 5.262 3.156 -0.2216 0.1666 -0.4413 11964TIP3 H192466 6.689 5.289 3.153 0.0152 -0.6532 -2.0925 11964TIP3 H292467 6.596 5.177 3.112 -1.8790 0.5429 -1.1939 11965TIP3 OH292468 10.951 7.109 3.829 0.3222 0.3249 -0.0509 11965TIP3 H192469 11.043 7.110 3.853 0.6301 2.2118 -1.0691 11965TIP3 H292470 10.948 7.063 3.745 0.3270 0.1449 0.0488 11966TIP3 OH292471 4.964 8.407 11.490 -0.2496 0.1056 0.3911 11966TIP3 H192472 4.966 8.487 11.437 -1.8884 -1.7537 -2.7662 11966TIP3 H292473 5.056 8.379 11.494 0.0693 0.9707 -0.3935 11967TIP3 OH292474 0.766 11.133 11.487 -0.0527 0.4170 -0.4748 11967TIP3 H192475 0.718 11.138 11.570 0.7617 1.0117 -0.0223 11967TIP3 H292476 0.839 11.073 11.506 -0.4026 -0.2022 -1.0515 11968TIP3 OH292477 9.046 0.399 2.072 -0.2869 0.2563 -0.7170 11968TIP3 H192478 8.991 0.443 2.136 -2.5151 -0.8861 -1.7188 11968TIP3 H292479 9.109 0.349 2.124 -1.6399 -0.1662 0.5629 11969TIP3 OH292480 8.859 2.053 0.084 0.0562 -0.1103 0.1904 11969TIP3 H192481 8.807 2.007 0.151 -0.2545 -0.5668 -0.3514 11969TIP3 H292482 8.798 2.115 0.045 0.2498 0.1880 0.3674 11970TIP3 OH292483 0.957 2.381 4.064 -0.5627 -0.2418 -0.2131 11970TIP3 H192484 0.996 2.312 4.117 0.6295 -0.0493 -0.8068 11970TIP3 H292485 0.991 2.463 4.101 1.6111 -0.1440 -2.1789 11971TIP3 OH292486 7.550 9.049 11.404 -0.1293 0.4673 -0.5541 11971TIP3 H192487 7.626 9.045 11.462 -0.9793 2.2112 0.7730 11971TIP3 H292488 7.482 9.091 11.456 -1.7171 -0.1634 -2.0291 11972TIP3 OH292489 0.022 3.614 9.553 -0.1278 -0.0314 -0.5403 11972TIP3 H192490 0.061 3.700 9.538 1.4206 -0.3762 1.1781 11972TIP3 H292491 0.011 3.577 9.466 1.3189 1.0064 -1.2019 11973TIP3 OH292492 5.251 1.492 4.414 -0.5654 0.6473 -0.3076 11973TIP3 H192493 5.241 1.587 4.417 -1.1879 0.5665 0.2666 11973TIP3 H292494 5.254 1.465 4.505 1.1899 0.2571 -0.4498 11974TIP3 OH292495 1.540 1.742 4.145 -0.3129 -0.4140 0.2035 11974TIP3 H192496 1.549 1.835 4.162 -0.8225 -0.2387 -0.4539 11974TIP3 H292497 1.472 1.713 4.206 -0.9714 -0.1192 -0.3804 11975TIP3 OH292498 5.472 2.002 4.281 -0.0864 -0.4373 -0.3136 11975TIP3 H192499 5.533 2.053 4.334 1.3858 -0.2598 -2.0821 11975TIP3 H292500 5.394 2.057 4.276 1.3170 1.5835 -1.8581 11976TIP3 OH292501 0.470 4.628 11.565 0.6891 -0.2906 0.1541 11976TIP3 H192502 0.384 4.603 11.600 0.6516 1.3408 1.3196 11976TIP3 H292503 0.531 4.605 11.635 0.7064 2.2655 1.0679 11977TIP3 OH292504 9.642 7.546 0.945 -0.2910 -0.3924 0.3517 11977TIP3 H192505 9.559 7.588 0.923 0.2276 -0.4744 -2.0484 11977TIP3 H292506 9.636 7.459 0.905 0.6359 -0.6986 0.8515 11978TIP3 OH292507 1.556 7.403 0.823 0.2008 -0.2134 0.5309 11978TIP3 H192508 1.604 7.404 0.906 1.5449 -0.7291 -0.1994 11978TIP3 H292509 1.524 7.314 0.814 0.3086 -0.2371 0.3678 11979TIP3 OH292510 4.924 6.160 10.906 0.2500 -0.1192 -0.1052 11979TIP3 H192511 4.851 6.122 10.954 0.1174 -1.8304 -1.5632 11979TIP3 H292512 4.959 6.227 10.965 -0.6576 -1.2675 1.8404 11980TIP3 OH292513 1.011 2.342 9.977 0.1604 0.3161 0.0630 11980TIP3 H192514 1.090 2.356 10.029 -0.7251 2.3057 0.9696 11980TIP3 H292515 0.943 2.322 10.040 -0.5481 0.9423 -0.4834 11981TIP3 OH292516 6.113 9.321 11.626 0.0223 0.0960 -0.1666 11981TIP3 H192517 6.094 9.274 11.545 -1.6726 2.6455 -1.4077 11981TIP3 H292518 6.187 9.378 11.604 0.6637 -0.4024 0.6406 11982TIP3 OH292519 3.622 8.436 12.076 0.2816 0.2852 -0.0277 11982TIP3 H192520 3.549 8.394 12.121 1.4077 -0.4233 1.2258 11982TIP3 H292521 3.645 8.511 12.131 -0.3074 1.2786 -1.0977 11983TIP3 OH292522 3.445 3.054 3.935 0.0328 -0.7247 0.3801 11983TIP3 H192523 3.476 2.990 3.872 -1.6952 -1.9932 0.7310 11983TIP3 H292524 3.415 3.002 4.010 -0.2189 0.5809 1.2422 11984TIP3 OH292525 4.038 8.577 12.100 -0.2364 -0.1542 -0.2125 11984TIP3 H192526 4.101 8.572 12.028 0.4503 1.1790 0.2644 11984TIP3 H292527 3.960 8.615 12.060 0.6247 1.9460 0.0030 11985TIP3 OH292528 0.664 10.167 10.417 0.1322 0.3571 0.1052 11985TIP3 H192529 0.703 10.254 10.403 -2.9578 2.5458 3.3952 11985TIP3 H292530 0.592 10.163 10.354 0.1772 0.2388 0.0609 11986TIP3 OH292531 8.261 0.706 1.935 0.4703 0.5685 0.0906 11986TIP3 H192532 8.200 0.776 1.957 0.6542 1.1114 -1.0396 11986TIP3 H292533 8.343 0.751 1.916 0.3879 0.1319 -1.4052 11987TIP3 OH292534 0.600 6.331 1.121 -0.0522 -0.1578 0.0940 11987TIP3 H192535 0.556 6.308 1.039 1.0312 -0.3143 -0.4664 11987TIP3 H292536 0.629 6.247 1.157 0.4955 0.0067 0.0421 11988TIP3 OH292537 6.418 3.580 12.905 0.2901 0.1431 -0.6025 11988TIP3 H192538 6.450 3.522 12.974 -0.7060 0.8524 0.4796 11988TIP3 H292539 6.495 3.597 12.851 1.0620 -0.5040 0.2597 11989TIP3 OH292540 7.956 0.607 10.589 0.3144 0.7545 -1.0534 11989TIP3 H192541 8.039 0.653 10.602 0.6016 -0.0861 0.4003 11989TIP3 H292542 7.975 0.516 10.613 -0.9315 0.4688 -1.0757 11990TIP3 OH292543 5.262 0.012 4.407 -0.6203 0.4552 -0.2590 11990TIP3 H192544 5.171 -0.001 4.436 -1.1184 0.5755 -1.6705 11990TIP3 H292545 5.298 0.074 4.470 -0.6938 -1.4837 1.8188 11991TIP3 OH292546 11.761 3.397 4.378 0.4379 0.7750 -0.3923 11991TIP3 H192547 11.672 3.364 4.364 0.9436 -0.4410 -0.8440 11991TIP3 H292548 11.749 3.489 4.403 -1.0647 0.0297 1.8832 11992TIP3 OH292549 9.993 11.342 0.370 -0.6281 0.7082 -0.1181 11992TIP3 H192550 9.984 11.369 0.462 2.0082 2.3398 -0.2521 11992TIP3 H292551 9.986 11.423 0.320 1.4509 0.3752 -1.0390 11993TIP3 OH292552 3.269 11.222 10.000 0.2531 0.3039 0.0754 11993TIP3 H192553 3.286 11.128 10.004 2.5123 0.3718 -3.6354 11993TIP3 H292554 3.343 11.262 10.045 0.3648 0.3482 -0.1486 11994TIP3 OH292555 2.906 1.504 2.495 -0.2357 -0.0140 0.0908 11994TIP3 H192556 2.857 1.437 2.543 -0.2940 -0.8450 -1.0853 11994TIP3 H292557 2.933 1.460 2.415 2.1128 0.5512 0.5242 11995TIP3 OH292558 8.086 10.434 10.792 0.1793 -0.0350 -0.0519 11995TIP3 H192559 8.151 10.420 10.723 0.5088 0.3217 0.1789 11995TIP3 H292560 8.131 10.491 10.855 -0.3031 0.0737 0.1923 11996TIP3 OH292561 0.913 10.332 12.931 0.0428 0.8543 -0.4922 11996TIP3 H192562 0.900 10.402 12.867 -0.1553 0.4919 -0.8501 11996TIP3 H292563 0.837 10.337 12.989 -1.0393 -0.3587 -1.7361 11997TIP3 OH292564 10.458 11.658 0.613 0.1546 -0.4741 0.0053 11997TIP3 H192565 10.369 11.625 0.620 0.4381 -0.9252 2.3138 11997TIP3 H292566 10.449 11.746 0.577 -1.1157 -0.8394 -0.6306 11998TIP3 OH292567 3.630 4.852 3.155 -0.2114 -0.3509 -0.0564 11998TIP3 H192568 3.647 4.900 3.236 1.3351 1.4834 -1.3725 11998TIP3 H292569 3.538 4.827 3.161 -0.5590 1.1028 1.5773 11999TIP3 OH292570 1.040 5.957 1.197 -0.4835 -0.5484 -0.3038 11999TIP3 H192571 0.981 5.890 1.233 -1.1485 0.5674 0.7437 11999TIP3 H292572 0.983 6.032 1.179 0.2302 -0.2887 -1.5788 12000TIP3 OH292573 8.618 8.807 0.861 0.0369 -0.0566 0.1366 12000TIP3 H192574 8.632 8.872 0.792 -0.8090 0.2559 0.2465 12000TIP3 H292575 8.706 8.786 0.892 0.4709 -0.5913 -1.3742 12001TIP3 OH292576 0.358 11.836 1.993 0.0470 -0.2083 -0.3525 12001TIP3 H192577 0.347 11.927 2.019 -0.0889 -0.3981 0.2801 12001TIP3 H292578 0.438 11.807 2.037 -0.7844 -0.8540 0.8158 12002TIP3 OH292579 5.288 9.923 3.683 0.4371 0.2066 -0.0099 12002TIP3 H192580 5.256 10.004 3.643 -0.4491 -0.3912 -0.5595 12002TIP3 H292581 5.259 9.854 3.623 -0.5023 -0.6700 1.4023 12003TIP3 OH292582 10.053 0.220 3.053 -0.1213 0.2139 0.7972 12003TIP3 H192583 9.992 0.147 3.059 1.1976 -0.8595 1.6552 12003TIP3 H292584 10.118 0.192 2.988 0.7906 0.2723 1.6463 12004TIP3 OH292585 1.652 1.263 12.874 0.3132 0.0721 0.2281 12004TIP3 H192586 1.667 1.189 12.814 1.0823 1.0267 -0.7915 12004TIP3 H292587 1.739 1.300 12.888 0.1595 -0.1539 2.0195 12005TIP3 OH292588 10.119 9.722 1.484 0.1798 0.3895 -0.4203 12005TIP3 H192589 10.149 9.632 1.493 -1.1524 -0.1604 -1.1718 12005TIP3 H292590 10.198 9.773 1.467 1.0253 -0.5301 0.6178 12006TIP3 OH292591 11.489 4.404 0.374 0.9133 -0.0986 0.5690 12006TIP3 H192592 11.490 4.458 0.295 1.2382 -0.5523 0.2547 12006TIP3 H292593 11.472 4.465 0.445 -1.9988 -0.0352 -0.0800 12007TIP3 OH292594 5.342 6.971 1.166 0.3803 -0.3910 0.2482 12007TIP3 H192595 5.362 7.039 1.230 -0.3490 -0.5444 0.6471 12007TIP3 H292596 5.255 6.993 1.134 0.7460 -0.3126 -0.7013 12008TIP3 OH292597 3.402 0.367 11.179 0.4065 -0.7820 -0.3307 12008TIP3 H192598 3.420 0.417 11.099 -1.1098 1.6999 0.7400 12008TIP3 H292599 3.434 0.424 11.249 0.5530 -2.3409 0.9014 12009TIP3 OH292600 7.029 2.986 12.880 0.1110 0.3438 -0.1161 12009TIP3 H192601 7.067 3.061 12.925 0.0870 1.1713 -1.4054 12009TIP3 H292602 7.052 2.910 12.934 1.7791 1.0599 0.2415 12010TIP3 OH292603 0.928 4.194 11.307 0.1669 -0.4406 0.1492 12010TIP3 H192604 0.985 4.270 11.303 1.2864 -1.2020 0.9122 12010TIP3 H292605 0.845 4.223 11.268 0.2409 1.4367 1.3023 12011TIP3 OH292606 7.475 4.394 10.642 0.3344 0.7339 0.1354 12011TIP3 H192607 7.381 4.392 10.627 0.2904 0.1626 0.4753 12011TIP3 H292608 7.485 4.427 10.731 0.3851 -0.5867 0.6395 12012TIP3 OH292609 2.548 0.156 9.038 0.1084 0.1683 0.3455 12012TIP3 H192610 2.466 0.160 9.087 0.3582 1.2407 0.6887 12012TIP3 H292611 2.616 0.143 9.104 0.2987 0.0515 0.1310 12013TIP3 OH292612 7.508 1.716 2.499 -0.2182 0.1857 -0.2362 12013TIP3 H192613 7.551 1.630 2.504 -0.4963 0.0985 0.9386 12013TIP3 H292614 7.578 1.779 2.508 -0.2750 0.0443 1.5770 12014TIP3 OH292615 1.405 8.294 4.510 0.1726 0.7121 -0.3461 12014TIP3 H192616 1.375 8.332 4.593 -1.0338 0.9951 -0.8850 12014TIP3 H292617 1.470 8.357 4.477 2.9465 -0.8628 1.7638 12015TIP3 OH292618 10.135 11.274 8.643 0.4834 0.1341 0.3553 12015TIP3 H192619 10.209 11.226 8.606 -0.8272 -1.1712 -0.6778 12015TIP3 H292620 10.163 11.365 8.642 1.4449 -0.1326 -1.5715 12016TIP3 OH292621 4.088 1.775 9.970 0.2675 0.4302 -0.1524 12016TIP3 H192622 4.038 1.698 9.941 2.1902 -1.1248 0.3863 12016TIP3 H292623 4.087 1.769 10.066 -0.1768 1.5303 -0.0744 12017TIP3 OH292624 10.460 2.839 2.881 -0.6036 0.0455 0.0357 12017TIP3 H192625 10.452 2.890 2.962 -0.4141 1.2106 -0.6599 12017TIP3 H292626 10.516 2.892 2.825 -1.1125 -0.5275 -1.0389 12018TIP3 OH292627 6.353 7.115 10.995 0.6267 -0.0790 0.2575 12018TIP3 H192628 6.373 7.029 11.033 -0.0596 0.3172 1.5616 12018TIP3 H292629 6.335 7.096 10.903 2.7192 -1.0089 -0.0182 12019TIP3 OH292630 2.720 6.353 2.916 0.5673 0.1767 0.0367 12019TIP3 H192631 2.657 6.351 2.844 -0.0336 0.3172 0.5483 12019TIP3 H292632 2.790 6.410 2.885 -0.5657 1.7745 0.2391 12020TIP3 OH292633 3.765 7.303 0.580 -0.0143 -0.0467 -0.1056 12020TIP3 H192634 3.755 7.215 0.618 -0.0839 0.7846 1.9153 12020TIP3 H292635 3.688 7.313 0.524 -0.6803 -0.8101 0.6326 12021TIP3 OH292636 3.928 3.912 0.509 -1.5520 -0.8982 -0.2777 12021TIP3 H192637 3.861 3.924 0.576 -0.2695 -2.3000 1.3188 12021TIP3 H292638 4.004 3.958 0.543 -0.9947 -1.2607 -1.0091 12022TIP3 OH292639 7.456 2.085 8.108 0.0204 -0.4072 -0.3209 12022TIP3 H192640 7.522 2.126 8.052 -0.0664 0.1229 -0.0407 12022TIP3 H292641 7.449 2.144 8.183 -0.9010 -0.3713 -0.4323 12023TIP3 OH292642 7.132 1.999 12.142 -0.3062 0.4270 0.1623 12023TIP3 H192643 7.149 2.063 12.073 0.8353 1.2483 1.1384 12023TIP3 H292644 7.166 2.041 12.221 3.0835 -2.4460 0.4540 12024TIP3 OH292645 4.479 0.358 1.038 0.2075 -0.1711 0.7232 12024TIP3 H192646 4.510 0.284 0.987 -2.8244 -1.9056 1.1531 12024TIP3 H292647 4.506 0.338 1.128 1.6173 0.6090 0.5015 12025TIP3 OH292648 10.096 0.617 1.798 -0.1213 -0.0255 0.1794 12025TIP3 H192649 10.166 0.653 1.744 0.0977 0.1798 0.5930 12025TIP3 H292650 10.087 0.526 1.770 0.6385 -0.1903 0.4542 12026TIP3 OH292651 9.511 9.887 11.474 -0.1851 0.1099 -0.0526 12026TIP3 H192652 9.497 9.878 11.568 -0.2593 1.0779 0.0424 12026TIP3 H292653 9.423 9.897 11.437 -0.1756 -0.5510 -0.2627 12027TIP3 OH292654 7.417 11.631 1.585 -0.0964 -0.0418 -0.2724 12027TIP3 H192655 7.323 11.648 1.575 -0.1073 -0.1027 -0.2729 12027TIP3 H292656 7.432 11.551 1.534 -0.4980 -1.4394 1.6831 12028TIP3 OH292657 7.545 5.628 0.593 0.0174 0.3920 0.4105 12028TIP3 H192658 7.464 5.657 0.551 0.4535 3.5444 1.4439 12028TIP3 H292659 7.529 5.642 0.687 1.6931 1.0491 0.6368 12029TIP3 OH292660 9.679 3.340 9.742 -0.3010 0.3053 -0.2745 12029TIP3 H192661 9.597 3.291 9.749 -1.4267 2.0203 -0.6166 12029TIP3 H292662 9.735 3.286 9.687 -0.2757 -2.0268 1.8677 12030TIP3 OH292663 4.049 5.849 2.351 0.1113 0.2388 -0.0416 12030TIP3 H192664 4.096 5.774 2.389 1.7437 0.3137 -1.7953 12030TIP3 H292665 4.117 5.915 2.337 -0.6682 0.7088 -1.8054 12031TIP3 OH292666 3.051 3.850 2.613 0.5832 0.1115 0.6402 12031TIP3 H192667 3.087 3.876 2.529 0.4664 -0.1816 0.4997 12031TIP3 H292668 2.957 3.844 2.599 0.6377 -0.6566 0.5970 12032TIP3 OH292669 3.174 10.942 8.585 0.0817 0.1149 -0.0552 12032TIP3 H192670 3.119 11.011 8.550 -0.7614 -0.2463 0.5175 12032TIP3 H292671 3.151 10.865 8.533 -1.0495 -0.3824 1.1252 12033TIP3 OH292672 0.193 2.218 11.795 0.5123 0.4080 -0.1662 12033TIP3 H192673 0.162 2.193 11.708 -0.7453 0.5587 0.2102 12033TIP3 H292674 0.245 2.143 11.825 -0.3603 -0.3215 -0.4255 12034TIP3 OH292675 9.987 2.197 11.686 0.0338 0.1671 -0.2684 12034TIP3 H192676 10.076 2.165 11.671 -0.5478 -1.5944 -0.1278 12034TIP3 H292677 9.993 2.246 11.768 1.0061 0.6543 -0.6191 12035TIP3 OH292678 5.311 6.140 1.938 0.0790 0.4420 0.3531 12035TIP3 H192679 5.339 6.064 1.887 0.1285 0.3586 0.5018 12035TIP3 H292680 5.392 6.186 1.959 -0.0477 1.2443 -0.8184 12036TIP3 OH292681 10.857 2.500 2.714 0.0082 0.0636 -0.3017 12036TIP3 H192682 10.764 2.503 2.693 -0.0002 1.3225 -0.1896 12036TIP3 H292683 10.899 2.471 2.634 -0.3527 1.1575 -0.9092 12037TIP3 OH292684 1.158 3.969 1.292 -0.0680 -0.0749 -0.3757 12037TIP3 H192685 1.063 3.974 1.284 -0.0244 -0.6182 -1.4018 12037TIP3 H292686 1.178 3.875 1.285 0.5272 0.0113 0.0433 12038TIP3 OH292687 7.993 0.870 4.170 0.3620 0.0533 -0.1315 12038TIP3 H192688 7.977 0.867 4.075 -0.5114 -0.7575 0.0273 12038TIP3 H292689 7.949 0.950 4.199 -0.9370 -0.6246 -0.1539 12039TIP3 OH292690 0.589 5.367 1.635 -0.3688 -0.0083 0.1094 12039TIP3 H192691 0.677 5.331 1.644 -0.4132 0.1398 1.4065 12039TIP3 H292692 0.584 5.397 1.544 1.1866 0.6807 0.2183 12040TIP3 OH292693 5.074 5.420 0.835 -0.2237 0.0131 -0.2435 12040TIP3 H192694 4.987 5.380 0.829 -1.4632 2.4796 -0.1255 12040TIP3 H292695 5.061 5.510 0.804 2.3333 0.4318 -0.3111 12041TIP3 OH292696 11.766 6.071 12.835 -0.0660 -0.9002 -0.5445 12041TIP3 H192697 11.676 6.055 12.807 -0.5781 0.7769 -0.0223 12041TIP3 H292698 11.767 6.051 12.928 -0.4696 0.9660 -0.0980 12042TIP3 OH292699 0.186 7.136 2.086 0.4392 -0.4295 -0.1563 12042TIP3 H192700 0.177 7.155 2.180 1.8294 -0.0213 -0.0844 12042TIP3 H292701 0.272 7.170 2.063 -0.7848 1.5830 -2.1353 12043TIP3 OH292702 2.519 10.444 12.162 -0.1736 0.4304 -0.1298 12043TIP3 H192703 2.431 10.444 12.126 0.7816 -0.7467 -2.7272 12043TIP3 H292704 2.506 10.435 12.256 -2.8168 0.6025 -0.3980 12044TIP3 OH292705 4.376 9.337 3.454 -0.5360 0.4018 -0.2620 12044TIP3 H192706 4.284 9.310 3.443 -1.2389 3.0666 -1.5782 12044TIP3 H292707 4.421 9.297 3.380 -0.4941 -1.1945 0.5680 12045TIP3 OH292708 11.486 0.474 9.515 -0.2630 -0.5108 0.5125 12045TIP3 H192709 11.559 0.536 9.514 0.0119 -0.8028 -1.1923 12045TIP3 H292710 11.416 0.519 9.467 -1.1678 -0.3277 1.9300 12046TIP3 OH292711 10.638 11.885 2.291 0.1221 -0.5302 0.1179 12046TIP3 H192712 10.636 11.811 2.232 1.1750 -0.9721 0.6053 12046TIP3 H292713 10.667 11.848 2.375 -1.1267 0.1114 0.8545 12047TIP3 OH292714 6.301 5.233 8.229 0.4671 0.5950 0.2423 12047TIP3 H192715 6.325 5.169 8.162 -1.0667 1.6128 -1.3732 12047TIP3 H292716 6.266 5.180 8.301 0.5854 -0.4608 -0.4607 12048TIP3 OH292717 3.786 8.839 4.129 0.1384 -1.3446 0.1699 12048TIP3 H192718 3.695 8.811 4.122 -0.8500 1.4347 0.4184 12048TIP3 H292719 3.782 8.919 4.182 2.9261 -1.9267 1.4365 12049TIP3 OH292720 7.909 8.533 3.814 0.2148 -0.3492 0.1250 12049TIP3 H192721 7.943 8.581 3.889 1.5058 0.0111 -0.6559 12049TIP3 H292722 7.951 8.447 3.818 0.9409 -0.0411 -0.6288 12050TIP3 OH292723 2.544 1.775 2.521 0.2273 -0.1278 0.0108 12050TIP3 H192724 2.449 1.786 2.511 0.0719 -0.8693 0.5249 12050TIP3 H292725 2.563 1.692 2.476 0.8043 0.5245 -0.9633 12051TIP3 OH292726 0.118 5.093 2.483 -0.4584 -0.8235 -0.1719 12051TIP3 H192727 0.189 5.080 2.545 1.1466 0.7660 -1.5677 12051TIP3 H292728 0.099 5.187 2.488 -2.0878 -1.1110 -0.2586 12052TIP3 OH292729 3.244 1.797 9.250 -0.1928 -0.3047 -0.3066 12052TIP3 H192730 3.238 1.892 9.259 2.0079 -0.2122 0.9419 12052TIP3 H292731 3.228 1.763 9.338 0.9817 -0.9244 -0.3067 12053TIP3 OH292732 2.111 3.719 0.182 -0.2226 -0.5497 0.9024 12053TIP3 H192733 2.017 3.722 0.164 -0.1153 1.7575 0.3952 12053TIP3 H292734 2.120 3.756 0.270 0.2956 0.6456 0.3694 12054TIP3 OH292735 7.109 6.738 7.731 -0.0889 -0.0075 0.5889 12054TIP3 H192736 7.163 6.684 7.789 0.2356 0.2826 0.5639 12054TIP3 H292737 7.020 6.709 7.748 0.0650 -0.4310 0.7003 12055TIP3 OH292738 2.715 7.409 1.005 -0.0025 -0.1580 -0.2695 12055TIP3 H192739 2.661 7.417 1.084 0.2172 -0.4645 -0.0895 12055TIP3 H292740 2.702 7.319 0.975 -0.4603 0.0940 -0.8594 12056TIP3 OH292741 1.746 1.001 10.150 0.3453 0.1892 -0.7254 12056TIP3 H192742 1.840 1.008 10.164 0.5072 0.0991 -1.6836 12056TIP3 H292743 1.737 0.963 10.062 -0.5834 -0.7174 -0.2620 12057TIP3 OH292744 4.160 11.799 8.606 -0.2554 -0.1348 0.1245 12057TIP3 H192745 4.117 11.731 8.555 -0.9860 0.2079 0.2747 12057TIP3 H292746 4.105 11.877 8.595 0.4718 0.3958 0.0926 12058TIP3 OH292747 5.548 1.112 8.429 -0.0832 -0.0115 0.5833 12058TIP3 H192748 5.461 1.077 8.411 -1.2254 1.3275 3.0768 12058TIP3 H292749 5.586 1.126 8.342 -1.7015 -2.0795 -0.5574 12059TIP3 OH292750 9.133 9.078 3.515 -0.3797 -0.3181 -0.2282 12059TIP3 H192751 9.168 9.108 3.431 -1.3767 1.8304 0.0455 12059TIP3 H292752 9.207 9.088 3.576 0.1045 -1.0921 -0.6813 12060TIP3 OH292753 6.901 0.410 1.759 0.0247 0.1400 0.1084 12060TIP3 H192754 6.867 0.323 1.737 -0.2203 -0.2227 1.7746 12060TIP3 H292755 6.995 0.405 1.742 0.1813 -0.8006 1.1183 12061TIP3 OH292756 8.658 5.268 2.927 0.2465 0.9739 0.2103 12061TIP3 H192757 8.748 5.271 2.959 -0.1254 -0.0214 1.4147 12061TIP3 H292758 8.610 5.329 2.984 -0.0913 0.4917 0.4473 12062TIP3 OH292759 0.732 11.849 2.932 0.3105 -0.3494 -0.3584 12062TIP3 H192760 0.705 11.857 2.840 -0.5969 -0.3289 -0.1036 12062TIP3 H292761 0.713 11.935 2.970 0.0978 -0.5479 -0.0104 12063TIP3 OH292762 11.467 8.106 1.678 -0.5119 -0.3777 -0.5742 12063TIP3 H192763 11.451 8.048 1.604 -0.7217 -1.6799 0.4566 12063TIP3 H292764 11.494 8.189 1.638 0.3313 -1.3276 -2.0866 12064TIP3 OH292765 5.052 8.407 11.807 -0.3034 -0.5632 -0.1007 12064TIP3 H192766 5.127 8.464 11.788 1.0216 -2.4027 -0.7321 12064TIP3 H292767 5.057 8.392 11.902 -1.0504 0.8218 0.1852 12065TIP3 OH292768 8.634 6.961 2.122 -0.2972 -0.3474 -0.4206 12065TIP3 H192769 8.687 7.028 2.078 0.6273 -0.8452 -0.0978 12065TIP3 H292770 8.628 6.991 2.212 1.1456 -1.2639 0.0181 12066TIP3 OH292771 11.394 3.128 0.185 -0.1216 -0.6445 -0.2280 12066TIP3 H192772 11.404 3.039 0.150 0.9524 -0.7203 0.2338 12066TIP3 H292773 11.318 3.123 0.242 0.6278 -1.5846 0.7229 12067TIP3 OH292774 0.491 3.399 0.359 0.2524 -0.2280 -0.3635 12067TIP3 H192775 0.407 3.384 0.403 0.0081 0.8168 -0.4446 12067TIP3 H292776 0.552 3.418 0.430 0.1372 0.2181 -0.3780 12068TIP3 OH292777 1.262 3.318 8.285 0.0295 -0.3242 0.3785 12068TIP3 H192778 1.325 3.369 8.235 -0.0259 0.9547 1.5496 12068TIP3 H292779 1.201 3.285 8.219 0.4330 0.5981 -0.4946 12069TIP3 OH292780 4.872 10.645 3.124 0.2456 0.3897 0.6074 12069TIP3 H192781 4.963 10.614 3.119 -0.1919 -1.2954 2.1314 12069TIP3 H292782 4.866 10.711 3.056 2.5261 0.2925 0.2280 12070TIP3 OH292783 1.775 1.648 10.251 0.1774 -0.3851 0.1213 12070TIP3 H192784 1.823 1.596 10.316 0.3613 2.5366 2.5509 12070TIP3 H292785 1.723 1.708 10.303 -1.2889 0.7716 -2.5138 12071TIP3 OH292786 1.865 2.971 3.779 0.0643 -0.3770 -0.2367 12071TIP3 H192787 1.921 2.903 3.742 1.0690 0.1744 0.2170 12071TIP3 H292788 1.912 3.053 3.763 -1.1503 0.2419 -0.8356 12072TIP3 OH292789 10.511 11.332 8.462 -0.1271 0.0630 -0.3304 12072TIP3 H192790 10.464 11.249 8.473 1.0199 -0.4287 1.2365 12072TIP3 H292791 10.601 11.306 8.442 0.6105 0.8591 1.7234 12073TIP3 OH292792 8.106 4.630 3.613 0.4718 -0.4183 0.3197 12073TIP3 H192793 8.100 4.640 3.708 -0.8511 0.1395 0.1979 12073TIP3 H292794 8.156 4.706 3.584 -1.5183 0.9565 0.3245 12074TIP3 OH292795 11.546 4.338 3.265 0.1976 0.5740 -0.0308 12074TIP3 H192796 11.565 4.430 3.280 1.5266 0.0664 1.5620 12074TIP3 H292797 11.622 4.291 3.297 0.0479 -1.0611 -1.8516 12075TIP3 OH292798 9.137 9.113 10.159 -0.5052 -0.1159 0.0347 12075TIP3 H192799 9.107 9.155 10.078 1.5367 1.3458 -0.0333 12075TIP3 H292800 9.096 9.026 10.157 -0.6209 -0.0842 -2.5303 12076TIP3 OH292801 3.459 11.683 3.339 -0.3863 -0.3188 1.2853 12076TIP3 H192802 3.404 11.620 3.386 -0.9090 -0.2314 0.8013 12076TIP3 H292803 3.475 11.643 3.254 -1.6687 0.6780 0.5434 12077TIP3 OH292804 4.266 8.471 12.364 0.1303 0.1548 0.4729 12077TIP3 H192805 4.294 8.472 12.272 1.6726 -1.1444 0.8957 12077TIP3 H292806 4.197 8.405 12.368 -1.3527 1.5891 -0.0802 12078TIP3 OH292807 1.468 0.328 11.458 0.0318 0.1828 0.1548 12078TIP3 H192808 1.482 0.401 11.519 -0.3148 0.6897 -0.3739 12078TIP3 H292809 1.543 0.270 11.474 -0.6165 -0.2474 1.8501 12079TIP3 OH292810 8.017 4.252 2.210 -0.1932 0.1351 -0.2245 12079TIP3 H192811 7.987 4.256 2.301 0.4774 -1.3081 0.0859 12079TIP3 H292812 8.053 4.164 2.200 0.4926 0.5444 -1.6653 12080TIP3 OH292813 4.595 2.320 8.780 0.0972 0.8115 0.0819 12080TIP3 H192814 4.503 2.334 8.757 0.0634 -0.4800 -0.6309 12080TIP3 H292815 4.643 2.336 8.699 0.4345 0.7496 0.2653 12081TIP3 OH292816 10.010 5.592 9.358 -0.0613 0.1611 0.0949 12081TIP3 H192817 9.960 5.628 9.284 -0.1584 1.0192 0.5565 12081TIP3 H292818 9.944 5.576 9.425 -0.0973 -1.4538 -0.2919 12082TIP3 OH292819 6.045 9.525 12.575 0.2240 -0.3581 0.1805 12082TIP3 H192820 6.128 9.479 12.574 -0.1969 -1.1249 -0.4913 12082TIP3 H292821 6.006 9.501 12.659 0.9984 0.6242 0.8445 12083TIP3 OH292822 10.951 1.780 10.796 -0.3184 0.1245 0.5591 12083TIP3 H192823 10.967 1.864 10.840 0.5318 0.8742 -1.1273 12083TIP3 H292824 10.976 1.794 10.705 -1.5107 -1.5539 -0.0933 12084TIP3 OH292825 6.723 0.261 11.892 -0.1329 -0.7185 -0.2315 12084TIP3 H192826 6.751 0.186 11.840 -0.7431 -0.9179 -0.2872 12084TIP3 H292827 6.713 0.226 11.981 -0.4646 -0.7168 -0.2668 12085TIP3 OH292828 9.019 6.363 12.443 -0.1098 -0.3392 0.4456 12085TIP3 H192829 9.034 6.307 12.520 -0.1063 0.2384 0.8692 12085TIP3 H292830 8.926 6.385 12.448 0.4916 2.1827 2.0079 12086TIP3 OH292831 9.145 0.668 8.740 0.4252 -0.2105 0.0241 12086TIP3 H192832 9.063 0.653 8.692 -0.6153 -0.7361 1.9015 12086TIP3 H292833 9.208 0.689 8.671 -0.8163 -1.6437 -1.6634 12087TIP3 OH292834 5.584 9.379 10.373 0.2819 -0.2018 -0.1420 12087TIP3 H192835 5.569 9.328 10.452 2.3490 -2.6708 -1.1897 12087TIP3 H292836 5.549 9.325 10.302 1.3437 0.4141 -1.1866 12088TIP3 OH292837 3.461 5.813 11.967 0.7017 -0.5945 1.2351 12088TIP3 H192838 3.540 5.773 11.933 1.1192 -0.1436 1.6622 12088TIP3 H292839 3.459 5.789 12.060 0.3974 -0.5127 1.2531 12089TIP3 OH292840 1.345 2.009 3.158 -0.1820 0.2273 0.2485 12089TIP3 H192841 1.294 1.933 3.186 -0.2361 -0.1375 -0.7833 12089TIP3 H292842 1.284 2.061 3.105 0.1019 0.5401 0.2238 12090TIP3 OH292843 9.194 0.320 0.036 -0.2524 0.4852 -0.0765 12090TIP3 H192844 9.192 0.231 0.001 -2.1862 0.3807 0.1761 12090TIP3 H292845 9.287 0.342 0.041 0.3614 -2.0727 1.3242 12091TIP3 OH292846 10.809 8.516 4.817 -0.0444 -0.2446 0.1589 12091TIP3 H192847 10.790 8.571 4.894 -0.1578 -0.3279 0.1907 12091TIP3 H292848 10.725 8.477 4.794 -0.1003 0.1269 -0.2786 12092TIP3 OH292849 10.056 0.066 1.005 -0.2189 -0.3841 -0.2436 12092TIP3 H192850 10.107 0.001 0.957 0.8174 -0.1831 0.5555 12092TIP3 H292851 10.069 0.148 0.957 0.8188 -0.1835 0.3529 12093TIP3 OH292852 2.451 1.926 10.831 -0.2388 0.3504 0.3424 12093TIP3 H192853 2.528 1.886 10.871 0.5099 -0.0135 -1.3580 12093TIP3 H292854 2.433 2.004 10.885 0.6740 -0.1225 1.3670 12094TIP3 OH292855 8.349 9.091 2.477 0.1286 -0.1106 -0.3474 12094TIP3 H192856 8.436 9.071 2.441 1.1672 2.4428 0.5084 12094TIP3 H292857 8.364 9.164 2.536 -2.5804 0.1077 0.1962 12095TIP3 OH292858 5.139 6.296 12.770 -0.3654 0.1349 -0.0602 12095TIP3 H192859 5.207 6.229 12.761 0.5298 1.1660 -1.3686 12095TIP3 H292860 5.134 6.311 12.865 -1.6822 -2.7892 0.4617 12096TIP3 OH292861 3.426 9.581 1.796 -0.2129 -0.0349 0.6578 12096TIP3 H192862 3.454 9.492 1.774 1.7265 0.1959 1.9966 12096TIP3 H292863 3.445 9.590 1.889 1.1270 2.2869 0.2437 12097TIP3 OH292864 3.943 10.065 11.552 -0.4398 -0.2170 -0.4829 12097TIP3 H192865 3.982 10.141 11.597 -1.1315 -0.3984 0.4517 12097TIP3 H292866 3.911 10.100 11.469 0.6865 0.1720 -0.7714 12098TIP3 OH292867 10.370 11.267 11.610 0.4118 -0.0720 -0.3440 12098TIP3 H192868 10.280 11.296 11.610 0.2452 -0.5534 0.5845 12098TIP3 H292869 10.413 11.318 11.679 1.0308 0.6527 -1.2349 12099TIP3 OH292870 11.367 1.842 0.317 0.1364 0.2324 0.4407 12099TIP3 H192871 11.306 1.838 0.243 1.4927 0.0195 -0.7048 12099TIP3 H292872 11.356 1.930 0.353 -1.8863 -0.2792 1.2162 12100TIP3 OH292873 11.865 9.720 8.295 -0.2181 -0.0429 -0.1629 12100TIP3 H192874 11.839 9.628 8.302 -0.4223 -0.1140 -1.5120 12100TIP3 H292875 11.959 9.719 8.312 -0.3752 -0.3570 0.7490 12101TIP3 OH292876 11.772 11.208 1.331 0.2137 0.4598 0.0335 12101TIP3 H192877 11.704 11.141 1.323 -1.4166 2.0818 -0.3654 12101TIP3 H292878 11.783 11.243 1.243 -0.3689 2.0107 0.5457 12102TIP3 OH292879 1.328 4.298 9.233 0.4652 -0.2525 -0.3977 12102TIP3 H192880 1.244 4.328 9.267 0.5880 3.3743 -2.7939 12102TIP3 H292881 1.305 4.239 9.161 0.0377 -0.8088 0.1899 12103TIP3 OH292882 4.155 11.851 3.276 -0.1882 1.0444 -0.2206 12103TIP3 H192883 4.078 11.871 3.329 -2.0436 -3.6555 -0.6670 12103TIP3 H292884 4.226 11.844 3.340 -1.3701 0.0734 1.0552 12104TIP3 OH292885 9.509 11.744 10.188 0.2820 0.1561 0.0654 12104TIP3 H192886 9.562 11.694 10.250 -0.6943 -0.1778 0.6636 12104TIP3 H292887 9.568 11.812 10.155 1.1882 -0.4544 0.3893 12105TIP3 OH292888 8.718 0.858 8.619 -0.1621 0.6778 0.5437 12105TIP3 H192889 8.764 0.834 8.700 -0.5013 -1.8554 0.0734 12105TIP3 H292890 8.783 0.908 8.569 1.4100 -0.9861 0.8003 12106TIP3 OH292891 4.599 9.540 8.183 0.1059 0.6171 0.3248 12106TIP3 H192892 4.608 9.454 8.143 0.5683 0.9626 -0.3235 12106TIP3 H292893 4.689 9.573 8.190 -0.0392 0.9170 0.8735 12107TIP3 OH292894 11.553 8.008 10.750 0.0257 0.1658 -0.4277 12107TIP3 H192895 11.534 8.040 10.838 0.3785 2.4210 -1.1145 12107TIP3 H292896 11.637 7.963 10.759 1.2392 2.3592 0.0405 12108TIP3 OH292897 2.795 0.825 10.582 0.2179 0.2152 -0.7164 12108TIP3 H192898 2.749 0.812 10.665 1.7610 0.5141 0.2124 12108TIP3 H292899 2.791 0.740 10.539 1.1158 -0.4974 0.5614 12109TIP3 OH292900 0.758 2.697 0.927 -0.8739 -0.2844 -0.0506 12109TIP3 H192901 0.673 2.741 0.917 -1.2033 -1.2241 -1.6963 12109TIP3 H292902 0.738 2.620 0.980 -0.4336 1.0597 2.1908 12110TIP3 OH292903 0.789 0.322 1.386 -0.0172 0.0005 0.0522 12110TIP3 H192904 0.748 0.238 1.404 0.6284 -0.4276 -0.4092 12110TIP3 H292905 0.717 0.386 1.391 -0.3507 -0.4429 1.2988 12111TIP3 OH292906 0.998 10.316 9.852 -0.5203 0.7637 0.1574 12111TIP3 H192907 1.033 10.403 9.836 4.1141 -0.9108 -0.5333 12111TIP3 H292908 1.037 10.290 9.936 -0.3993 -1.1855 -0.4523 12112TIP3 OH292909 9.033 3.051 10.815 -0.4316 0.1106 -0.2660 12112TIP3 H192910 9.005 3.112 10.883 1.0731 2.2999 -1.5101 12112TIP3 H292911 8.954 3.034 10.763 -0.7262 1.6058 -0.3315 12113TIP3 OH292912 1.793 0.914 11.416 0.2047 0.1496 -0.4588 12113TIP3 H192913 1.868 0.879 11.463 -1.0085 -0.2918 1.2196 12113TIP3 H292914 1.827 0.932 11.328 2.2745 0.0416 0.2594 12114TIP3 OH292915 6.969 2.372 4.020 -0.4230 -0.4200 -0.1477 12114TIP3 H192916 6.959 2.349 4.113 -1.1711 -1.0540 -0.3752 12114TIP3 H292917 6.944 2.464 4.016 -1.7522 -0.7377 0.0782 12115TIP3 OH292918 6.812 10.920 11.044 0.0529 0.0960 -0.1773 12115TIP3 H192919 6.884 10.983 11.046 -0.7584 1.1788 -2.1919 12115TIP3 H292920 6.746 10.957 11.102 -0.0713 0.6586 -0.6731 12116TIP3 OH292921 6.083 2.897 1.060 0.4107 -0.6237 0.3790 12116TIP3 H192922 6.123 2.983 1.065 1.4114 -0.9934 -0.7513 12116TIP3 H292923 6.001 2.905 1.109 0.1486 1.1441 -0.2854 12117TIP3 OH292924 3.672 9.291 11.058 0.5357 0.6487 -0.1600 12117TIP3 H192925 3.710 9.205 11.076 -1.1970 -0.6432 -2.1614 12117TIP3 H292926 3.592 9.294 11.109 -0.2148 0.3625 -1.2777 12118TIP3 OH292927 3.892 6.867 10.918 0.1698 -0.1780 1.1865 12118TIP3 H192928 3.806 6.838 10.946 -0.7154 1.3967 0.2266 12118TIP3 H292929 3.892 6.961 10.933 1.1800 0.0743 -0.2014 12119TIP3 OH292930 4.826 10.760 8.181 0.1897 0.0479 0.3553 12119TIP3 H192931 4.897 10.822 8.163 -0.4086 1.1561 1.6314 12119TIP3 H292932 4.856 10.678 8.141 1.3181 0.9603 -0.7719 12120TIP3 OH292933 4.480 10.003 3.705 0.2214 -0.2395 -0.0844 12120TIP3 H192934 4.437 10.040 3.628 -0.1437 -1.0281 -0.2711 12120TIP3 H292935 4.475 10.072 3.771 -0.5546 -0.0006 -0.3798 12121TIP3 OH292936 6.108 1.962 3.134 -0.6404 0.5662 0.4825 12121TIP3 H192937 6.042 1.907 3.092 -1.2087 2.9001 -1.9424 12121TIP3 H292938 6.071 2.050 3.132 1.7930 1.6764 0.6776 12122TIP3 OH292939 6.591 4.225 0.217 -0.1749 0.5275 0.3231 12122TIP3 H192940 6.512 4.189 0.257 -0.2305 -0.5174 -0.6841 12122TIP3 H292941 6.641 4.260 0.291 -0.7996 -0.3226 1.1778 12123TIP3 OH292942 2.387 5.155 10.975 0.2128 0.3464 -0.3707 12123TIP3 H192943 2.453 5.096 11.010 -0.3893 0.3580 0.8052 12123TIP3 H292944 2.435 5.236 10.956 0.6398 0.1774 -0.0238 12124TIP3 OH292945 4.933 5.312 2.353 0.6445 0.1650 0.5334 12124TIP3 H192946 4.872 5.385 2.340 0.0153 -0.3490 0.5386 12124TIP3 H292947 4.896 5.263 2.427 0.7323 -0.4903 0.1483 12125TIP3 OH292948 11.572 3.131 0.906 0.6015 -0.2350 -0.1071 12125TIP3 H192949 11.657 3.090 0.918 0.5019 -0.4205 -0.0175 12125TIP3 H292950 11.580 3.181 0.826 -0.0111 -2.3968 -1.6113 12126TIP3 OH292951 11.695 0.926 1.656 -0.9582 -0.4063 -0.4224 12126TIP3 H192952 11.730 0.926 1.567 0.7073 -2.5335 0.1243 12126TIP3 H292953 11.723 1.009 1.694 1.1240 -0.8104 -0.9475 12127TIP3 OH292954 6.635 9.753 11.119 -0.1750 -0.3752 0.3091 12127TIP3 H192955 6.662 9.685 11.181 -0.9777 0.1017 1.2073 12127TIP3 H292956 6.715 9.773 11.071 -0.2017 -2.8855 -0.9454 12128TIP3 OH292957 0.027 2.489 8.004 -0.3348 0.7679 -0.0522 12128TIP3 H192958 0.103 2.433 7.989 -0.7133 -0.0876 1.1234 12128TIP3 H292959 0.045 2.567 7.951 0.8295 0.1169 -0.6675 12129TIP3 OH292960 0.978 7.653 10.950 0.2361 0.1283 -0.3955 12129TIP3 H192961 0.889 7.616 10.952 0.0214 0.6499 0.9998 12129TIP3 H292962 1.001 7.664 11.042 1.7344 0.0845 -0.7408 12130TIP3 OH292963 5.596 5.052 4.157 0.3459 -0.2022 -0.1475 12130TIP3 H192964 5.545 5.123 4.118 0.5452 0.3418 0.5593 12130TIP3 H292965 5.632 5.090 4.238 0.6339 -1.0394 0.1268 12131TIP3 OH292966 7.891 3.288 12.742 -0.0530 -0.3943 0.1220 12131TIP3 H192967 7.933 3.373 12.731 0.8995 -0.6527 1.4630 12131TIP3 H292968 7.829 3.300 12.813 0.5382 -0.9405 0.7566 12132TIP3 OH292969 6.503 7.836 3.343 0.4287 -0.1024 0.0145 12132TIP3 H192970 6.482 7.929 3.337 -0.1161 -0.1288 1.3447 12132TIP3 H292971 6.566 7.821 3.272 2.0745 1.7107 1.0355 12133TIP3 OH292972 10.974 10.218 8.667 -0.1476 -0.3221 0.0612 12133TIP3 H192973 11.027 10.188 8.593 -1.1384 0.1270 -0.8807 12133TIP3 H292974 11.008 10.305 8.687 -0.6916 0.1047 -0.7589 12134TIP3 OH292975 6.281 2.355 11.368 0.0695 -0.0693 -0.1502 12134TIP3 H192976 6.270 2.288 11.436 -0.5106 -0.8735 -1.0280 12134TIP3 H292977 6.287 2.306 11.286 -0.1403 0.9406 -0.7851 12135TIP3 OH292978 10.762 8.476 1.101 -0.4019 -0.3878 -1.3469 12135TIP3 H192979 10.826 8.472 1.030 0.7657 -0.1466 -0.3251 12135TIP3 H292980 10.811 8.508 1.176 -1.1403 -2.4147 0.0902 12136TIP3 OH292981 3.259 1.073 9.936 0.1307 0.2223 0.2448 12136TIP3 H192982 3.315 1.031 9.872 -1.2678 -0.5746 -0.5118 12136TIP3 H292983 3.277 1.167 9.926 -1.7866 0.3803 -3.1459 12137TIP3 OH292984 9.642 8.396 3.023 0.4787 0.0276 -0.2340 12137TIP3 H192985 9.697 8.318 3.015 0.5532 0.0212 0.3080 12137TIP3 H292986 9.601 8.405 2.937 2.3120 0.7668 -1.0852 12138TIP3 OH292987 0.304 1.017 11.011 0.4914 -0.3071 0.2397 12138TIP3 H192988 0.299 1.097 10.958 1.1028 -0.5976 -0.2730 12138TIP3 H292989 0.273 0.948 10.953 -0.2259 -0.4173 0.7494 12139TIP3 OH292990 8.875 4.603 4.747 -0.6872 -0.3974 0.3090 12139TIP3 H192991 8.903 4.642 4.830 0.8969 0.2459 -0.4882 12139TIP3 H292992 8.954 4.561 4.713 -1.7775 -2.3063 0.0003 12140TIP3 OH292993 3.955 10.462 3.981 -0.4770 0.0916 0.1899 12140TIP3 H192994 4.016 10.516 4.031 -1.9178 1.4271 0.5823 12140TIP3 H292995 3.910 10.409 4.047 -1.7273 1.1860 0.2501 12141TIP3 OH292996 5.349 5.862 11.014 -0.4858 0.0512 -0.3735 12141TIP3 H192997 5.337 5.955 11.035 0.2917 0.0907 -0.0455 12141TIP3 H292998 5.264 5.822 11.028 -0.6508 0.5892 0.1720 12142TIP3 OH292999 1.844 8.290 2.518 -0.2236 -0.5861 0.4031 12142TIP3 H193000 1.772 8.316 2.576 -0.2879 0.1567 -0.0011 12142TIP3 H293001 1.877 8.372 2.482 1.1182 -0.8681 0.9168 12143TIP3 OH293002 7.710 4.558 0.388 -0.4457 -0.6924 0.3811 12143TIP3 H193003 7.666 4.575 0.471 -1.5370 -2.1972 0.1584 12143TIP3 H293004 7.662 4.484 0.350 -2.1172 1.9194 -3.1480 12144TIP3 OH293005 4.908 11.147 8.993 0.1642 0.2047 0.3282 12144TIP3 H193006 4.973 11.207 8.956 0.7162 -0.1107 0.7566 12144TIP3 H293007 4.884 11.186 9.077 0.9918 -0.4720 0.8973 12145TIP3 OH293008 8.571 11.393 2.837 -0.1397 -0.7826 0.1338 12145TIP3 H193009 8.613 11.414 2.754 0.2602 0.4168 0.6199 12145TIP3 H293010 8.488 11.441 2.835 0.1219 -0.2942 0.6491 12146TIP3 OH293011 6.638 11.439 0.607 0.2391 0.0088 -0.3683 12146TIP3 H193012 6.636 11.513 0.668 -2.0870 -0.9206 0.7944 12146TIP3 H293013 6.552 11.440 0.566 0.1398 -2.0818 -0.2873 12147TIP3 OH293014 8.955 2.767 12.794 -0.4035 -0.1631 -0.4716 12147TIP3 H193015 8.987 2.857 12.797 0.0192 -0.0925 -3.8669 12147TIP3 H293016 8.868 2.774 12.755 -0.1949 -1.2291 -1.1680 12148TIP3 OH293017 5.668 8.852 1.429 0.0414 0.3323 0.2039 12148TIP3 H193018 5.708 8.905 1.498 1.7839 -1.4371 0.6315 12148TIP3 H293019 5.672 8.763 1.463 0.6483 -0.5489 -2.0641 12149TIP3 OH293020 10.215 7.544 2.026 -0.2525 -0.0044 -0.2952 12149TIP3 H193021 10.206 7.459 1.982 1.5925 -0.7161 0.6038 12149TIP3 H293022 10.278 7.592 1.974 1.2403 -0.5006 0.9705 12150TIP3 OH293023 3.534 4.964 2.131 -0.7022 -0.2360 0.4101 12150TIP3 H193024 3.446 4.957 2.168 -0.0616 -1.3094 1.8256 12150TIP3 H293025 3.582 5.020 2.192 -0.0827 -0.6253 0.2932 12151TIP3 OH293026 11.688 7.856 9.704 0.2635 -0.6146 -0.0522 12151TIP3 H193027 11.688 7.773 9.751 -1.6935 -0.0549 1.0525 12151TIP3 H293028 11.698 7.832 9.612 -0.7842 -2.1239 0.2090 12152TIP3 OH293029 4.519 0.320 8.954 -0.0274 -0.4799 -0.2077 12152TIP3 H193030 4.503 0.388 8.888 -0.2173 0.4128 0.7232 12152TIP3 H293031 4.464 0.345 9.028 -1.1836 -2.4628 -0.3419 12153TIP3 OH293032 7.097 1.908 2.425 0.0018 0.0087 -0.0554 12153TIP3 H193033 7.156 1.833 2.424 0.8235 0.6231 0.8780 12153TIP3 H293034 7.121 1.959 2.347 0.5194 0.1115 0.1680 12154TIP3 OH293035 0.469 9.992 3.888 0.4256 0.2484 -0.1863 12154TIP3 H193036 0.436 9.971 3.975 1.0994 -0.7933 -0.1752 12154TIP3 H293037 0.523 9.917 3.864 0.7271 0.7976 -1.2561 12155TIP3 OH293038 2.181 2.255 9.052 -0.6507 0.2479 0.2443 12155TIP3 H193039 2.239 2.181 9.065 -0.6495 0.4034 1.2044 12155TIP3 H293040 2.219 2.325 9.106 -0.5750 0.9948 -0.7449 12156TIP3 OH293041 3.560 6.599 3.699 -0.6743 -0.4243 -0.2071 12156TIP3 H193042 3.632 6.559 3.649 1.6817 1.7350 1.1843 12156TIP3 H293043 3.604 6.661 3.757 -3.7159 0.8696 0.8896 12157TIP3 OH293044 10.789 1.623 2.586 -0.7174 -0.8743 1.1524 12157TIP3 H193045 10.762 1.714 2.597 1.4041 -0.2052 1.2848 12157TIP3 H293046 10.727 1.573 2.639 -3.2346 0.2266 -0.5955 12158TIP3 OH293047 8.934 9.041 9.194 -0.2106 -0.2275 -0.5008 12158TIP3 H193048 8.909 9.067 9.105 -1.2412 0.4370 -0.0396 12158TIP3 H293049 8.948 9.124 9.240 1.7812 -0.5725 -0.4096 12159TIP3 OH293050 6.021 8.064 11.054 0.4529 0.4190 -0.6779 12159TIP3 H193051 5.927 8.052 11.038 0.3315 1.3795 -0.6918 12159TIP3 H293052 6.062 8.002 10.993 -0.1751 -0.5209 -0.1794 12160TIP3 OH293053 11.431 3.089 12.696 -0.0700 0.0912 -0.3171 12160TIP3 H193054 11.440 3.141 12.617 -0.6769 -1.4651 -1.4554 12160TIP3 H293055 11.429 3.153 12.767 1.6125 1.4653 -1.4305 12161TIP3 OH293056 0.148 5.366 11.226 0.2181 -0.4632 -0.3271 12161TIP3 H193057 0.143 5.415 11.308 0.5907 0.7163 -0.9802 12161TIP3 H293058 0.230 5.317 11.233 -1.4271 -3.2592 1.4859 12162TIP3 OH293059 5.623 8.954 12.853 0.3067 0.1888 -0.3156 12162TIP3 H193060 5.532 8.980 12.866 0.3362 -0.8628 2.6477 12162TIP3 H293061 5.619 8.880 12.793 -0.8210 0.0878 -0.1293 12163TIP3 OH293062 10.401 10.500 3.280 -0.5495 0.5360 0.4172 12163TIP3 H193063 10.381 10.473 3.370 -0.2929 0.1824 0.3694 12163TIP3 H293064 10.479 10.450 3.257 -1.1677 -0.1137 -0.3474 12164TIP3 OH293065 8.504 8.880 3.386 -0.2157 -0.3460 0.1911 12164TIP3 H193066 8.534 8.814 3.323 -0.3709 1.6730 -2.1413 12164TIP3 H293067 8.410 8.889 3.368 -0.2070 0.4667 0.5105 12165TIP3 OH293068 6.978 6.126 0.879 0.0697 -0.4332 0.0531 12165TIP3 H193069 6.922 6.090 0.948 -1.3413 -0.5389 -1.0949 12165TIP3 H293070 7.064 6.087 0.894 -1.0304 -3.1926 -0.2973 12166TIP3 OH293071 7.478 0.428 10.997 0.2438 -0.8450 -0.4899 12166TIP3 H193072 7.383 0.440 10.996 -0.0233 -2.6391 0.0854 12166TIP3 H293073 7.504 0.438 10.906 -0.1412 1.8288 -0.3923 12167TIP3 OH293074 10.462 9.253 11.852 -0.1437 0.2569 0.0333 12167TIP3 H193075 10.515 9.330 11.830 0.2849 0.6921 2.2930 12167TIP3 H293076 10.376 9.272 11.815 0.6012 0.6752 -1.5620 12168TIP3 OH293077 3.144 9.101 8.536 -0.0259 -0.1200 -0.2243 12168TIP3 H193078 3.075 9.167 8.531 -0.9224 -1.1273 -3.1365 12168TIP3 H293079 3.211 9.131 8.473 2.0096 0.5096 2.0793 12169TIP3 OH293080 3.108 2.827 3.827 0.1968 0.2850 0.0537 12169TIP3 H193081 3.067 2.913 3.817 0.6006 0.5548 0.6491 12169TIP3 H293082 3.035 2.767 3.846 -0.1076 0.4570 -0.5589 12170TIP3 OH293083 6.661 3.596 8.968 -0.0346 0.7912 -0.2292 12170TIP3 H193084 6.584 3.652 8.980 -0.4475 0.3872 -0.9585 12170TIP3 H293085 6.707 3.635 8.894 -0.3708 0.1216 -0.7959 12171TIP3 OH293086 5.836 2.351 11.098 -0.1656 -0.1304 -0.3256 12171TIP3 H193087 5.890 2.430 11.092 -0.9932 0.3243 -3.6446 12171TIP3 H293088 5.892 2.281 11.065 -0.7013 -0.1553 -1.2055 12172TIP3 OH293089 2.837 2.950 2.436 -0.5579 0.0246 -0.3186 12172TIP3 H193090 2.878 2.866 2.417 3.6906 1.3812 1.5687 12172TIP3 H293091 2.845 3.000 2.354 -0.3663 -0.4424 -0.5863 12173TIP3 OH293092 10.196 0.930 0.926 0.1885 0.3482 -0.2478 12173TIP3 H193093 10.254 0.863 0.891 0.4739 0.4874 -0.0422 12173TIP3 H293094 10.193 0.997 0.857 0.4471 0.4456 -0.1627 12174TIP3 OH293095 10.117 0.007 10.819 -0.1070 -0.7476 0.1672 12174TIP3 H193096 10.036 0.058 10.821 0.5623 0.3674 -0.1203 12174TIP3 H293097 10.155 0.020 10.906 0.3796 -0.2218 -0.1185 12175TIP3 OH293098 3.084 6.094 9.598 -0.3737 0.7687 0.3311 12175TIP3 H193099 3.047 6.113 9.511 0.6974 -1.8050 -0.8167 12175TIP3 H293100 3.049 6.007 9.620 0.3841 0.8261 1.8939 12176TIP3 OH293101 6.533 10.209 4.099 0.0946 0.1783 -0.8255 12176TIP3 H193102 6.480 10.260 4.160 -0.7929 -0.0906 -1.3556 12176TIP3 H293103 6.478 10.135 4.075 1.1225 -0.6996 -0.5637 12177TIP3 OH293104 10.870 6.084 3.285 0.3580 -0.1176 -0.0447 12177TIP3 H193105 10.835 6.173 3.288 0.2970 -0.0351 -1.7909 12177TIP3 H293106 10.897 6.065 3.375 3.3120 2.8613 -0.0735 12178TIP3 OH293107 1.696 7.156 11.032 0.2507 -0.0297 0.3683 12178TIP3 H193108 1.779 7.132 10.990 -0.6438 -2.3414 -0.2440 12178TIP3 H293109 1.647 7.202 10.964 1.5710 2.8677 1.2262 12179TIP3 OH293110 8.151 2.338 10.402 0.2431 -0.1220 0.3340 12179TIP3 H193111 8.233 2.386 10.403 1.3477 -1.9166 0.6496 12179TIP3 H293112 8.119 2.343 10.493 0.5810 -0.3536 0.4663 12180TIP3 OH293113 6.168 3.416 10.239 0.1639 0.4526 -0.0487 12180TIP3 H193114 6.179 3.498 10.191 1.0172 0.2631 -0.2029 12180TIP3 H293115 6.170 3.442 10.331 0.4272 0.6102 -0.0970 12181TIP3 OH293116 8.850 6.186 0.886 0.4048 0.7494 0.1042 12181TIP3 H193117 8.800 6.110 0.855 -1.1747 2.0631 -0.7050 12181TIP3 H293118 8.930 6.186 0.832 0.0006 0.1746 -0.5109 12182TIP3 OH293119 7.416 4.799 1.708 -0.2364 0.4359 -0.4766 12182TIP3 H193120 7.372 4.883 1.725 0.1098 0.3266 1.1260 12182TIP3 H293121 7.499 4.823 1.667 -0.3796 0.8294 -0.5429 12183TIP3 OH293122 4.427 7.404 11.658 0.4958 -0.5747 -0.3647 12183TIP3 H193123 4.429 7.491 11.617 -0.0970 -0.4460 -0.1365 12183TIP3 H293124 4.334 7.383 11.664 0.6659 -1.6211 -1.2242 12184TIP3 OH293125 11.025 8.968 0.631 -0.6441 0.0612 -0.0876 12184TIP3 H193126 11.105 8.919 0.611 1.6305 2.4562 2.2862 12184TIP3 H293127 10.990 8.926 0.710 -0.4234 0.3616 0.1747 12185TIP3 OH293128 4.642 7.995 0.881 -0.2348 0.0350 0.1198 12185TIP3 H193129 4.732 7.968 0.865 -0.0593 1.3988 -1.4606 12185TIP3 H293130 4.645 8.043 0.964 0.8756 1.6089 -0.7854 12186TIP3 OH293131 4.196 10.728 3.286 -0.0408 -0.2124 -0.3034 12186TIP3 H193132 4.240 10.661 3.234 1.1100 0.0288 0.3203 12186TIP3 H293133 4.107 10.731 3.252 -0.2052 -2.2598 -0.1463 12187TIP3 OH293134 2.342 4.563 1.359 0.5875 0.7295 0.4511 12187TIP3 H193135 2.330 4.473 1.388 0.8189 -0.3499 -2.4663 12187TIP3 H293136 2.253 4.595 1.342 0.5883 0.2526 -0.5522 12188TIP3 OH293137 7.405 9.007 1.479 0.1614 -0.2773 0.3258 12188TIP3 H193138 7.484 9.018 1.426 1.0288 0.0779 1.6411 12188TIP3 H293139 7.336 8.989 1.416 0.7711 1.9898 -1.1010 12189TIP3 OH293140 8.871 10.490 1.063 -0.3396 0.2491 0.2250 12189TIP3 H193141 8.838 10.513 0.977 -0.6638 2.0702 0.8034 12189TIP3 H293142 8.807 10.428 1.097 0.2848 -1.2426 -1.1736 12190TIP3 OH293143 3.716 11.680 12.596 -0.2031 0.2429 -0.2631 12190TIP3 H193144 3.624 11.704 12.587 -0.4144 -1.0127 -2.1826 12190TIP3 H293145 3.718 11.617 12.668 -0.9515 -0.1054 -0.5387 12191TIP3 OH293146 8.336 8.460 12.563 -0.3651 0.4882 0.3260 12191TIP3 H193147 8.338 8.543 12.611 -0.3415 -0.3411 1.7983 12191TIP3 H293148 8.301 8.396 12.625 0.2722 -0.7663 -0.5514 12192TIP3 OH293149 5.622 3.879 2.731 0.1275 0.2053 0.0188 12192TIP3 H193150 5.618 3.955 2.673 1.5693 -0.3073 -0.8084 12192TIP3 H293151 5.634 3.804 2.672 5.0899 -0.0530 0.9088 12193TIP3 OH293152 0.421 8.604 12.090 0.0640 0.3729 -0.2147 12193TIP3 H193153 0.396 8.542 12.159 3.4805 -0.6998 0.2639 12193TIP3 H293154 0.423 8.551 12.010 -0.8362 0.8634 -0.5748 12194TIP3 OH293155 9.161 3.013 8.471 0.2178 -0.2894 0.1133 12194TIP3 H193156 9.181 3.036 8.562 -0.1228 0.9765 -0.1149 12194TIP3 H293157 9.094 2.946 8.478 1.3576 -1.4066 0.8088 12195TIP3 OH293158 4.191 9.896 12.462 0.0920 -0.2086 0.3138 12195TIP3 H193159 4.136 9.923 12.535 -0.2358 -0.6384 0.2308 12195TIP3 H293160 4.129 9.879 12.390 0.4546 0.7883 -0.2520 12196TIP3 OH293161 5.837 9.972 0.181 -0.2420 0.2350 0.1744 12196TIP3 H193162 5.817 9.897 0.238 -0.3303 0.2905 0.2167 12196TIP3 H293163 5.813 10.048 0.234 1.2949 0.3667 0.7381 12197TIP3 OH293164 8.947 1.497 12.502 0.5157 -0.3427 0.1244 12197TIP3 H193165 9.019 1.438 12.522 0.0183 -0.9587 0.1350 12197TIP3 H293166 8.881 1.477 12.568 -0.5445 -1.3400 -1.1763 12198TIP3 OH293167 6.294 10.840 12.400 -0.6842 -0.0115 0.1737 12198TIP3 H193168 6.319 10.750 12.417 1.5461 0.5223 0.0621 12198TIP3 H293169 6.199 10.839 12.396 -0.8167 -1.9960 2.1362 12199TIP3 OH293170 0.320 7.214 10.156 0.5737 -0.4216 0.2364 12199TIP3 H193171 0.319 7.119 10.140 1.1208 -0.5727 1.0068 12199TIP3 H293172 0.363 7.251 10.079 -1.5197 -0.5722 -1.0565 12200TIP3 OH293173 8.217 7.722 3.934 0.3047 0.2718 -0.6408 12200TIP3 H193174 8.254 7.810 3.938 1.8463 -0.2064 -2.6526 12200TIP3 H293175 8.293 7.664 3.934 -0.5703 -0.9296 -1.5707 12201TIP3 OH293176 6.041 2.503 2.351 0.1761 0.0601 0.1008 12201TIP3 H193177 6.115 2.526 2.406 -0.9819 -0.2823 1.8819 12201TIP3 H293178 6.047 2.408 2.339 1.0432 0.2698 -1.3544 12202TIP3 OH293179 6.357 2.054 9.007 -0.2196 -0.1275 0.2162 12202TIP3 H193180 6.282 2.034 8.950 0.9953 -0.4501 -1.3552 12202TIP3 H293181 6.392 1.968 9.031 0.4499 0.0183 -0.2048 12203TIP3 OH293182 7.779 7.308 0.913 0.5108 -0.1279 -0.5712 12203TIP3 H193183 7.822 7.260 0.842 -2.1750 -4.7149 0.4858 12203TIP3 H293184 7.827 7.283 0.991 -1.0797 -1.4861 0.0324 12204TIP3 OH293185 11.498 3.075 1.839 -0.2208 0.0464 0.7750 12204TIP3 H193186 11.502 3.068 1.743 -2.9838 1.5543 0.4650 12204TIP3 H293187 11.438 3.006 1.866 -0.6709 0.6181 1.2563 12205TIP3 OH293188 4.229 0.683 2.378 0.5406 0.0388 0.4856 12205TIP3 H193189 4.188 0.608 2.333 -0.3672 2.0944 -2.4255 12205TIP3 H293190 4.318 0.653 2.397 0.9765 -1.0977 -2.7161 12206TIP3 OH293191 8.634 0.708 10.226 0.3050 0.1909 -0.1632 12206TIP3 H193192 8.684 0.658 10.290 -1.1198 -3.5096 -1.6526 12206TIP3 H293193 8.658 0.670 10.142 -2.3195 0.6741 -1.2337 12207TIP3 OH293194 10.518 11.727 3.045 -0.2065 0.0798 -0.1142 12207TIP3 H193195 10.561 11.736 3.130 -1.9522 -1.7161 1.0451 12207TIP3 H293196 10.583 11.684 2.990 -0.3351 -2.5741 1.5976 12208TIP3 OH293197 4.152 1.646 10.525 -0.3311 -0.5843 0.1758 12208TIP3 H193198 4.059 1.664 10.510 0.1124 1.0863 -0.8116 12208TIP3 H293199 4.170 1.567 10.474 -0.8877 -0.0794 -0.8320 12209TIP3 OH293200 1.712 10.401 0.101 -0.3989 0.2164 -0.3408 12209TIP3 H193201 1.647 10.332 0.087 -1.5093 0.4654 2.9378 12209TIP3 H293202 1.792 10.353 0.124 1.0911 -0.1347 -5.1494 12210TIP3 OH293203 11.549 5.858 2.110 0.5632 -0.2803 0.2481 12210TIP3 H193204 11.498 5.857 2.029 0.4780 0.7185 0.2728 12210TIP3 H293205 11.607 5.783 2.103 -0.9586 -1.5099 0.2592 12211TIP3 OH293206 1.661 4.882 12.204 0.4031 -0.7256 -0.1936 12211TIP3 H193207 1.569 4.888 12.232 0.8185 1.9062 0.8820 12211TIP3 H293208 1.682 4.788 12.211 -1.6471 -1.1474 1.3848 12212TIP3 OH293209 4.643 3.636 2.862 0.1851 -0.2019 -0.0900 12212TIP3 H193210 4.694 3.693 2.921 0.3671 -0.6570 0.1970 12212TIP3 H293211 4.677 3.548 2.879 -0.0272 -0.3854 -0.6044 12213TIP3 OH293212 11.280 7.140 9.779 0.7583 -0.2318 0.1303 12213TIP3 H193213 11.205 7.194 9.755 0.9770 -0.6068 -1.5915 12213TIP3 H293214 11.251 7.088 9.854 -0.6876 -0.3307 -0.4673 12214TIP3 OH293215 8.333 6.550 1.795 0.0133 0.7494 -0.3646 12214TIP3 H193216 8.327 6.477 1.733 -0.6815 0.0942 0.4441 12214TIP3 H293217 8.289 6.518 1.873 1.5308 1.2968 0.7429 12215TIP3 OH293218 4.936 7.421 0.162 0.3078 0.2468 -0.2276 12215TIP3 H193219 4.878 7.387 0.094 0.6894 0.8881 -0.8836 12215TIP3 H293220 4.962 7.507 0.131 0.5944 0.4971 0.6754 12216TIP3 OH293221 7.262 1.774 3.181 -0.1417 0.4040 -0.5623 12216TIP3 H193222 7.353 1.752 3.201 -1.0372 -0.7342 3.0658 12216TIP3 H293223 7.229 1.698 3.133 0.3416 -0.0445 -0.1991 12217TIP3 OH293224 6.168 2.248 2.312 0.5944 -0.1315 0.4900 12217TIP3 H193225 6.198 2.236 2.402 -1.5875 -0.9406 1.1794 12217TIP3 H293226 6.189 2.165 2.269 -0.9596 -0.8872 1.1056 12218TIP3 OH293227 9.141 5.807 3.603 0.1776 -0.4114 -0.0990 12218TIP3 H193228 9.144 5.780 3.695 4.2025 -0.6363 -0.1399 12218TIP3 H293229 9.197 5.744 3.558 -1.1466 0.1054 -2.6455 12219TIP3 OH293230 2.613 10.236 4.167 -0.0618 -0.3012 0.1881 12219TIP3 H193231 2.676 10.308 4.171 0.4182 -0.6920 -0.4262 12219TIP3 H293232 2.540 10.271 4.115 0.1768 -0.2629 -0.1205 12220TIP3 OH293233 10.708 2.579 4.029 -0.3300 -0.3716 -0.2809 12220TIP3 H193234 10.715 2.653 4.089 -0.4828 -0.4247 -0.1980 12220TIP3 H293235 10.760 2.605 3.953 2.5890 -1.5600 1.1275 12221TIP3 OH293236 2.798 6.971 9.087 0.2447 0.3037 0.6017 12221TIP3 H193237 2.866 6.910 9.058 1.2026 1.3812 0.5042 12221TIP3 H293238 2.716 6.923 9.074 0.8834 -0.5463 -0.5421 12222TIP3 OH293239 0.552 4.162 0.388 -0.6735 0.0043 0.3892 12222TIP3 H193240 0.612 4.092 0.416 -0.2790 0.2655 0.2082 12222TIP3 H293241 0.582 4.185 0.300 -1.5453 -0.4138 -0.0306 12223TIP3 OH293242 8.762 11.723 10.093 -0.2914 0.1299 -0.3011 12223TIP3 H193243 8.743 11.753 10.004 -1.0016 1.4729 0.2782 12223TIP3 H293244 8.690 11.663 10.114 -1.6362 1.8469 0.2874 12224TIP3 OH293245 5.201 8.677 12.304 -0.1587 0.1315 -0.2075 12224TIP3 H193246 5.126 8.674 12.363 -0.5492 1.7484 -0.5632 12224TIP3 H293247 5.215 8.771 12.287 1.9695 -0.1033 -0.1273 12225TIP3 OH293248 6.969 10.564 0.691 0.2730 -0.4053 -0.1211 12225TIP3 H193249 7.051 10.575 0.644 -0.4315 0.2214 -1.2355 12225TIP3 H293250 6.904 10.546 0.624 -0.6421 -0.1316 0.6610 12226TIP3 OH293251 8.065 10.325 0.727 0.1236 -0.1686 0.0838 12226TIP3 H193252 8.060 10.418 0.706 -0.3423 -0.1588 0.2320 12226TIP3 H293253 7.978 10.303 0.760 0.2284 -0.6581 0.0429 12227TIP3 OH293254 4.848 10.153 0.863 0.0487 -0.7718 -0.3636 12227TIP3 H193255 4.788 10.169 0.790 -2.3876 0.3047 1.7208 12227TIP3 H293256 4.876 10.240 0.891 0.4316 -1.1248 0.3679 12228TIP3 OH293257 8.145 11.807 2.196 0.5973 0.3335 0.2338 12228TIP3 H193258 8.134 11.717 2.167 2.3918 0.0722 0.2179 12228TIP3 H293259 8.151 11.802 2.291 2.1459 0.2146 0.1554 12229TIP3 OH293260 4.555 4.957 1.268 0.3576 0.7789 0.1409 12229TIP3 H193261 4.498 4.915 1.203 0.0300 -0.1232 0.9817 12229TIP3 H293262 4.644 4.939 1.238 0.2762 -1.8122 1.1910 12230TIP3 OH293263 6.050 9.205 0.005 0.2077 -0.2172 -0.5079 12230TIP3 H193264 5.988 9.156 -0.049 -0.7742 -0.1324 0.5013 12230TIP3 H293265 6.099 9.139 0.052 -0.2548 -0.2606 -0.0821 12231TIP3 OH293266 7.957 4.313 12.891 0.1242 0.2120 -0.0447 12231TIP3 H193267 8.032 4.284 12.839 0.5333 0.0469 0.6176 12231TIP3 H293268 7.961 4.258 12.970 0.6338 1.7122 1.0285 12232TIP3 OH293269 8.526 9.931 11.007 0.3235 0.4577 -0.1353 12232TIP3 H193270 8.512 9.851 11.057 -0.9225 1.6049 1.4812 12232TIP3 H293271 8.560 9.994 11.070 -0.4684 1.7140 -0.8970 12233TIP3 OH293272 6.696 0.373 1.956 -0.3095 -0.4790 0.2656 12233TIP3 H193273 6.754 0.415 1.893 -0.0071 0.1123 0.9296 12233TIP3 H293274 6.668 0.292 1.912 0.0345 -0.1666 -0.5483 12234TIP3 OH293275 6.681 2.767 12.931 0.6447 -0.1835 0.5723 12234TIP3 H193276 6.687 2.677 12.963 -0.4530 -0.6949 -0.5782 12234TIP3 H293277 6.759 2.778 12.876 -0.1757 -1.1301 -0.8596 12235TIP3 OH293278 4.359 4.573 0.279 0.6820 -0.3679 0.1304 12235TIP3 H193279 4.418 4.498 0.291 1.3215 0.1399 0.2436 12235TIP3 H293280 4.285 4.555 0.337 0.7046 -1.0316 -0.0331 12236TIP3 OH293281 1.605 8.509 8.912 0.0051 0.1370 0.5462 12236TIP3 H193282 1.531 8.547 8.961 -0.9706 -0.0471 -0.7134 12236TIP3 H293283 1.603 8.416 8.934 2.0420 0.6000 3.1864 12237TIP3 OH293284 9.969 7.764 1.190 -0.0084 0.2901 -0.4404 12237TIP3 H193285 9.975 7.688 1.131 -0.3732 0.4936 -0.7409 12237TIP3 H293286 10.048 7.815 1.171 0.8210 -0.5818 0.5639 12238TIP3 OH293287 9.526 0.316 12.244 0.0473 0.1026 0.1198 12238TIP3 H193288 9.528 0.411 12.231 -1.6733 0.2745 0.7882 12238TIP3 H293289 9.520 0.305 12.339 -1.4086 -0.5922 -0.0241 12239TIP3 OH293290 0.364 5.625 8.527 -0.0975 0.2437 -0.2166 12239TIP3 H193291 0.386 5.649 8.437 -1.6478 -0.9630 -0.9692 12239TIP3 H293292 0.316 5.700 8.561 -0.7053 0.1797 -0.8943 12240TIP3 OH293293 2.745 5.569 1.288 0.2638 0.0640 -0.6646 12240TIP3 H193294 2.691 5.558 1.366 -1.2564 -0.7150 -1.7745 12240TIP3 H293295 2.735 5.661 1.265 -2.3317 -0.4753 -2.0041 12241TIP3 OH293296 0.554 0.964 1.208 0.6467 0.1483 -0.2645 12241TIP3 H193297 0.561 0.871 1.184 -0.9932 0.6054 -2.9660 12241TIP3 H293298 0.643 0.998 1.201 0.8555 -0.6669 -2.0584 12242TIP3 OH293299 2.813 6.686 2.263 -0.4524 -0.3998 0.0277 12242TIP3 H193300 2.790 6.721 2.177 -1.7162 -2.5137 -0.5804 12242TIP3 H293301 2.751 6.725 2.323 -1.6225 -1.2674 -0.5796 12243TIP3 OH293302 1.356 8.953 3.005 0.1889 0.1350 -0.0374 12243TIP3 H193303 1.427 8.969 3.068 0.7692 1.5984 -1.0214 12243TIP3 H293304 1.306 8.881 3.044 2.4537 -1.2654 0.4877 12244TIP3 OH293305 6.791 7.458 0.832 0.1975 0.1122 -0.3798 12244TIP3 H193306 6.881 7.472 0.803 0.6562 0.3875 1.0875 12244TIP3 H293307 6.799 7.424 0.921 -1.1650 1.6740 0.4125 12245TIP3 OH293308 7.286 10.527 4.827 -0.7664 0.3101 -0.1595 12245TIP3 H193309 7.371 10.571 4.817 -0.3644 -0.4389 -0.1196 12245TIP3 H293310 7.230 10.568 4.762 0.0413 -0.1803 -1.1908 12246TIP3 OH293311 5.470 6.296 9.391 -0.2226 -0.2653 -0.7920 12246TIP3 H193312 5.526 6.370 9.372 0.7677 -1.0211 -0.8645 12246TIP3 H293313 5.412 6.289 9.315 0.0372 0.0912 -1.0246 12247TIP3 OH293314 4.860 7.354 12.068 -0.0180 0.1152 0.6684 12247TIP3 H193315 4.805 7.276 12.070 0.1831 -0.1732 -1.9362 12247TIP3 H293316 4.921 7.339 11.996 0.3959 2.4429 0.4541 12248TIP3 OH293317 2.335 5.803 1.819 -0.8646 -0.2908 -0.4637 12248TIP3 H193318 2.342 5.892 1.852 0.1940 -0.6086 0.2001 12248TIP3 H293319 2.425 5.772 1.814 -1.2110 -1.2662 -0.8526 12249TIP3 OH293320 10.529 10.524 1.434 0.3650 0.0828 -0.1135 12249TIP3 H193321 10.541 10.516 1.339 0.7315 2.1906 -0.2928 12249TIP3 H293322 10.614 10.500 1.471 0.2185 -0.7526 -0.3084 12250TIP3 OH293323 3.797 8.786 11.155 -0.5840 0.4500 -0.0515 12250TIP3 H193324 3.789 8.705 11.105 -1.1389 0.7239 -0.4163 12250TIP3 H293325 3.767 8.763 11.243 -1.7026 0.4892 -0.4058 12251TIP3 OH293326 5.461 6.292 0.334 -0.3800 0.1012 -0.1573 12251TIP3 H193327 5.527 6.227 0.308 -0.8021 -0.2867 -0.2786 12251TIP3 H293328 5.378 6.246 0.323 -0.6864 0.6793 -0.2823 12252TIP3 OH293329 4.836 10.203 9.870 0.4702 -0.7951 -0.3554 12252TIP3 H193330 4.881 10.286 9.854 0.0675 -0.1515 1.6208 12252TIP3 H293331 4.847 10.154 9.788 -0.0227 1.5196 -1.8937 12253TIP3 OH293332 9.735 11.210 12.822 -0.1745 0.2947 0.2130 12253TIP3 H193333 9.664 11.203 12.886 -0.0887 0.6638 0.3493 12253TIP3 H293334 9.758 11.120 12.803 -0.1234 0.1776 0.7935 12254TIP3 OH293335 8.202 5.164 12.960 -0.1834 -0.8594 -0.2347 12254TIP3 H193336 8.283 5.127 12.994 -0.4748 -2.8117 -1.5769 12254TIP3 H293337 8.183 5.115 12.881 -1.2069 1.4562 -1.5319 12255TIP3 OH293338 7.906 9.730 2.140 -0.1764 -0.2773 0.1809 12255TIP3 H193339 7.934 9.671 2.070 0.4763 -0.1916 0.3670 12255TIP3 H293340 7.987 9.768 2.173 -0.6211 1.2270 -0.3777 12256TIP3 OH293341 5.997 10.454 3.707 -0.0530 -0.3246 0.2982 12256TIP3 H193342 5.928 10.466 3.774 -0.5947 0.2804 -0.3554 12256TIP3 H293343 5.973 10.373 3.663 -2.2686 1.4539 -2.0873 12257TIP3 OH293344 10.482 8.513 2.822 -0.1021 0.1144 -0.0115 12257TIP3 H193345 10.493 8.599 2.863 -0.3165 1.2605 -2.2296 12257TIP3 H293346 10.410 8.525 2.760 -0.0859 -1.6596 -0.4044 12258TIP3 OH293347 5.544 8.631 10.167 -0.0090 -0.5388 -0.2250 12258TIP3 H193348 5.504 8.714 10.194 1.3238 0.0543 0.0075 12258TIP3 H293349 5.575 8.647 10.078 0.2167 -0.7979 -0.1939 12259TIP3 OH293350 9.232 7.381 11.159 -0.6432 -0.6260 0.1948 12259TIP3 H193351 9.145 7.346 11.138 -0.3352 -1.8616 0.8734 12259TIP3 H293352 9.288 7.304 11.162 0.0598 -0.0785 1.8170 12260TIP3 OH293353 3.567 10.293 4.394 0.0069 -1.0335 0.2937 12260TIP3 H193354 3.630 10.365 4.391 -0.8991 -0.2503 -0.6764 12260TIP3 H293355 3.498 10.324 4.452 0.2447 -1.6697 0.9225 12261TIP3 OH293356 4.884 2.942 12.001 -0.6690 -0.5514 0.0270 12261TIP3 H193357 4.948 2.905 12.063 1.8111 -0.3152 -2.2238 12261TIP3 H293358 4.848 2.865 11.956 -0.6821 -0.5951 0.1115 12262TIP3 OH293359 4.143 8.495 11.879 -0.4193 -0.0880 -0.1132 12262TIP3 H193360 4.083 8.467 11.810 -0.4815 -0.7950 0.2248 12262TIP3 H293361 4.202 8.421 11.892 -1.2516 -0.4975 1.5303 12263TIP3 OH293362 7.047 7.528 12.018 0.3338 -0.1695 -0.7130 12263TIP3 H193363 7.130 7.572 12.005 -0.3087 0.9040 -1.3573 12263TIP3 H293364 7.070 7.441 12.050 1.6447 0.6406 0.6550 12264TIP3 OH293365 9.974 2.658 8.997 0.6474 0.1190 0.5344 12264TIP3 H193366 10.046 2.699 8.949 0.7036 -0.2935 0.2594 12264TIP3 H293367 9.951 2.721 9.064 -1.3833 2.0861 -1.8110 12265TIP3 OH293368 1.211 7.514 3.355 0.1041 -0.0040 -0.9031 12265TIP3 H193369 1.212 7.480 3.266 -0.6946 0.4337 -1.0869 12265TIP3 H293370 1.127 7.560 3.363 0.3193 0.2685 -0.0444 12266TIP3 OH293371 1.488 9.772 0.930 -0.3843 -0.1797 -0.0442 12266TIP3 H193372 1.517 9.697 0.981 2.8501 1.7990 1.3657 12266TIP3 H293373 1.393 9.764 0.927 -0.2631 -3.5854 1.0766 12267TIP3 OH293374 7.560 1.317 2.316 0.1578 -0.1562 -0.9862 12267TIP3 H193375 7.651 1.293 2.304 0.3044 -0.3633 0.3376 12267TIP3 H293376 7.510 1.238 2.294 0.4377 -0.6909 0.2295 12268TIP3 OH293377 6.490 1.081 0.282 -0.0922 -0.2412 -0.3787 12268TIP3 H193378 6.483 1.088 0.377 2.9565 -0.5081 -0.0471 12268TIP3 H293379 6.436 1.006 0.259 -3.4411 1.6610 0.6455 12269TIP3 OH293380 9.598 11.517 2.122 -0.4180 -0.2905 0.3773 12269TIP3 H193381 9.530 11.538 2.186 1.4233 -1.5775 2.9713 12269TIP3 H293382 9.551 11.504 2.040 -3.2304 -0.5690 1.8943 12270TIP3 OH293383 2.086 10.328 12.761 0.6103 0.9661 -0.4244 12270TIP3 H193384 2.000 10.369 12.756 0.1930 -0.0390 -2.5697 12270TIP3 H293385 2.140 10.378 12.700 1.2165 0.8142 -0.0235 12271TIP3 OH293386 7.513 5.101 11.860 -0.0995 0.3371 -0.4826 12271TIP3 H193387 7.521 5.171 11.925 0.8267 1.1011 -1.3828 12271TIP3 H293388 7.559 5.027 11.900 1.2926 1.0824 -0.6066 12272TIP3 OH293389 4.753 5.990 9.749 0.0776 -0.1855 0.1029 12272TIP3 H193390 4.769 5.960 9.838 1.3178 -0.3235 -0.1459 12272TIP3 H293391 4.840 5.996 9.709 -0.5107 -1.3881 -1.5061 12273TIP3 OH293392 9.149 7.809 12.245 -0.6510 0.5202 0.3048 12273TIP3 H193393 9.136 7.882 12.305 -2.5987 -0.5568 1.2579 12273TIP3 H293394 9.061 7.779 12.223 0.0750 -0.6510 -1.1874 12274TIP3 OH293395 3.351 5.666 0.546 -0.1930 0.0589 0.2945 12274TIP3 H193396 3.434 5.704 0.575 -0.1662 -0.1297 0.4595 12274TIP3 H293397 3.310 5.737 0.495 1.4482 -0.8008 -2.4520 12275TIP3 OH293398 9.737 3.246 0.317 0.4740 -0.1222 -0.0543 12275TIP3 H193399 9.731 3.216 0.408 0.5275 -2.3991 -0.7291 12275TIP3 H293400 9.824 3.217 0.288 0.6116 0.9294 -0.7265 12276TIP3 OH293401 1.573 4.743 3.327 0.1111 -0.3658 0.3209 12276TIP3 H193402 1.517 4.792 3.387 -0.0338 -0.5546 0.3407 12276TIP3 H293403 1.524 4.662 3.309 1.0036 -1.1751 1.4393 12277TIP3 OH293404 5.721 1.741 0.474 -0.3129 -0.0048 0.1282 12277TIP3 H193405 5.673 1.664 0.506 -0.4747 -0.0247 -0.1623 12277TIP3 H293406 5.721 1.732 0.379 -0.5846 0.5018 0.0774 12278TIP3 OH293407 11.349 1.062 12.544 0.1980 0.3073 -0.0965 12278TIP3 H193408 11.280 1.076 12.609 -0.3540 3.2666 -1.1709 12278TIP3 H293409 11.306 1.014 12.473 0.3168 -1.2667 0.8538 12279TIP3 OH293410 1.344 11.698 12.306 -0.1229 0.0635 -0.2407 12279TIP3 H193411 1.388 11.778 12.279 2.0268 -0.9305 0.1201 12279TIP3 H293412 1.318 11.656 12.224 -0.5697 0.7364 -0.4510 12280TIP3 OH293413 0.752 3.502 1.055 -0.0443 -0.3616 -0.0866 12280TIP3 H193414 0.804 3.432 1.017 0.9388 0.1563 0.2603 12280TIP3 H293415 0.809 3.579 1.052 -0.3260 -0.0516 1.3927 12281TIP3 OH293416 10.025 2.066 0.094 -0.1925 -0.5152 -0.0688 12281TIP3 H193417 9.989 1.978 0.109 0.4095 -0.5706 1.2057 12281TIP3 H293418 9.976 2.121 0.155 0.1026 -0.1456 -0.1679 12282TIP3 OH293419 2.419 10.424 10.538 -0.2785 0.3228 -0.5148 12282TIP3 H193420 2.413 10.336 10.501 1.1334 -0.5106 1.1155 12282TIP3 H293421 2.410 10.412 10.632 3.0578 1.4719 0.0737 12283TIP3 OH293422 7.016 8.599 3.923 0.0815 0.3193 -0.0566 12283TIP3 H193423 6.941 8.605 3.981 -0.8277 -0.5910 -1.0929 12283TIP3 H293424 7.062 8.519 3.951 0.5670 0.7652 0.4456 12284TIP3 OH293425 10.671 6.628 4.317 0.5248 0.0790 -0.3485 12284TIP3 H193426 10.650 6.688 4.388 2.2996 -0.0757 0.3545 12284TIP3 H293427 10.723 6.559 4.359 0.9132 -0.4476 -1.6560 12285TIP3 OH293428 0.183 6.374 1.031 -0.1582 0.6560 0.5006 12285TIP3 H193429 0.252 6.437 1.053 -1.2046 2.3761 -0.8592 12285TIP3 H293430 0.229 6.291 1.022 1.3460 1.2565 1.9910 12286TIP3 OH293431 1.353 6.684 1.862 0.1267 0.6055 0.2753 12286TIP3 H193432 1.289 6.720 1.800 0.1213 0.3742 0.1458 12286TIP3 H293433 1.426 6.746 1.859 0.0380 0.7072 0.1957 12287TIP3 OH293434 11.615 2.420 9.886 0.5171 -0.2266 0.3421 12287TIP3 H193435 11.530 2.428 9.842 0.3182 1.5766 0.9678 12287TIP3 H293436 11.631 2.507 9.923 3.7785 0.2665 -1.8264 12288TIP3 OH293437 9.170 9.210 2.522 -0.1960 0.4149 -0.8587 12288TIP3 H193438 9.245 9.227 2.578 0.4200 0.4803 -1.6800 12288TIP3 H293439 9.190 9.127 2.479 -0.6062 0.4147 -1.0571 12289TIP3 OH293440 2.705 7.706 2.956 1.0552 -0.5363 -0.7020 12289TIP3 H193441 2.616 7.677 2.976 -0.0715 2.6163 -0.5505 12289TIP3 H293442 2.760 7.632 2.978 -1.3844 -2.0410 0.7750 12290TIP3 OH293443 8.988 5.618 12.757 0.0575 -0.1933 -0.0426 12290TIP3 H193444 9.080 5.636 12.737 0.3929 -1.1010 0.6202 12290TIP3 H293445 8.939 5.675 12.697 1.0419 -0.0336 -0.7225 12291TIP3 OH293446 8.906 8.029 1.199 -0.2825 -0.1129 -0.4435 12291TIP3 H193447 8.993 8.035 1.237 -0.1592 1.7218 -0.9185 12291TIP3 H293448 8.883 7.936 1.205 1.1843 -0.4269 0.7973 12292TIP3 OH293449 2.688 0.123 12.429 0.3404 0.0013 -0.3256 12292TIP3 H193450 2.746 0.049 12.447 -0.6570 -0.7051 0.0512 12292TIP3 H293451 2.740 0.181 12.374 1.8924 0.0597 1.1341 12293TIP3 OH293452 3.175 5.887 2.914 0.0125 -0.5996 0.0914 12293TIP3 H193453 3.246 5.874 2.851 0.7255 -1.8780 1.1092 12293TIP3 H293454 3.218 5.923 2.992 -0.2618 -2.1522 1.0164 12294TIP3 OH293455 1.555 7.867 10.359 0.4920 -0.9368 0.2880 12294TIP3 H193456 1.648 7.846 10.351 0.8999 1.1766 -1.5230 12294TIP3 H293457 1.553 7.938 10.424 0.0013 -1.6132 1.0294 12295TIP3 OH293458 4.977 11.645 3.872 -0.4921 0.2022 0.0170 12295TIP3 H193459 4.957 11.732 3.907 1.6562 0.3999 0.9276 12295TIP3 H293460 4.943 11.584 3.937 -2.3260 0.3134 -0.7967 12296TIP3 OH293461 11.862 1.780 8.875 0.2896 0.0546 0.1650 12296TIP3 H193462 11.856 1.685 8.886 0.7344 -0.2693 -1.9537 12296TIP3 H293463 11.917 1.792 8.797 -0.7232 2.0060 -0.3287 12297TIP3 OH293464 8.546 11.572 10.148 0.0828 0.4050 -0.2906 12297TIP3 H193465 8.472 11.608 10.099 0.8714 2.2662 -0.1750 12297TIP3 H293466 8.522 11.586 10.240 0.6734 1.2389 -0.2579 12298TIP3 OH293467 9.336 5.891 11.376 0.0776 0.3592 0.1566 12298TIP3 H193468 9.280 5.867 11.450 -0.7978 2.2396 0.1504 12298TIP3 H293469 9.284 5.870 11.299 -0.9446 2.6139 0.1516 12299TIP3 OH293470 10.262 1.408 1.056 0.1860 0.0719 0.0393 12299TIP3 H193471 10.276 1.348 0.982 0.0902 -2.0798 1.6737 12299TIP3 H293472 10.327 1.478 1.042 -0.5327 0.3304 -2.5928 12300TIP3 OH293473 9.272 1.156 12.272 0.5837 0.2979 0.1561 12300TIP3 H193474 9.191 1.206 12.279 0.0504 -0.6597 1.3901 12300TIP3 H293475 9.265 1.109 12.189 -0.1448 0.2191 0.2566 12301TIP3 OH293476 3.166 2.491 4.836 -0.3795 0.6105 0.2845 12301TIP3 H193477 3.079 2.531 4.829 -0.7678 -0.3352 -0.4986 12301TIP3 H293478 3.185 2.459 4.748 0.8624 0.9871 0.3944 12302TIP3 OH293479 0.765 4.742 12.930 -0.6591 -0.8761 -0.1743 12302TIP3 H193480 0.797 4.795 13.004 -1.7463 -0.4353 0.0097 12302TIP3 H293481 0.721 4.667 12.972 -0.5017 -1.0910 -0.3955 12303TIP3 OH293482 0.408 1.180 4.362 -0.2563 -0.5244 -0.1868 12303TIP3 H193483 0.474 1.200 4.296 -0.1237 0.8121 0.3300 12303TIP3 H293484 0.428 1.239 4.435 -0.5614 -1.7856 0.9553 12304TIP3 OH293485 10.767 8.567 10.310 0.7305 0.3344 -0.8977 12304TIP3 H193486 10.689 8.619 10.329 0.4201 -0.7495 1.1135 12304TIP3 H293487 10.735 8.493 10.258 0.8418 1.0797 -2.0597 12305TIP3 OH293488 2.321 10.936 12.750 -0.0026 0.0135 0.2163 12305TIP3 H193489 2.252 10.899 12.806 -1.5570 0.3241 -1.3979 12305TIP3 H293490 2.287 10.927 12.661 1.6705 1.0173 -0.5739 12306TIP3 OH293491 9.267 4.365 9.023 0.0282 0.2623 -0.0453 12306TIP3 H193492 9.317 4.288 8.997 1.5870 1.4551 -0.8148 12306TIP3 H293493 9.216 4.337 9.098 1.7887 -1.0901 0.7163 12307TIP3 OH293494 0.764 5.524 4.056 0.3684 0.1205 0.1283 12307TIP3 H193495 0.852 5.534 4.020 0.7397 -0.7824 0.7379 12307TIP3 H293496 0.777 5.477 4.139 -0.3285 3.1519 2.1019 12308TIP3 OH293497 8.081 5.090 1.841 0.0879 0.5690 -0.4584 12308TIP3 H193498 7.997 5.133 1.828 0.4136 0.5485 -3.1253 12308TIP3 H293499 8.076 5.009 1.790 2.0276 1.0292 -1.4787 12309TIP3 OH293500 3.842 9.893 9.052 -0.0029 0.5624 -0.5026 12309TIP3 H193501 3.926 9.934 9.036 0.6087 -0.9650 -1.5457 12309TIP3 H293502 3.813 9.927 9.136 1.1129 1.9703 -0.6586 12310TIP3 OH293503 5.643 1.191 3.184 0.2546 -0.2134 -0.5684 12310TIP3 H193504 5.726 1.174 3.140 0.6915 0.5077 -0.0570 12310TIP3 H293505 5.577 1.152 3.127 0.8450 0.2557 -1.6094 12311TIP3 OH293506 3.738 1.797 2.777 0.0534 -0.4471 -0.0061 12311TIP3 H193507 3.680 1.757 2.711 0.1413 -0.9071 0.1859 12311TIP3 H293508 3.692 1.782 2.860 -0.4003 0.7552 -0.0248 12312TIP3 OH293509 3.849 2.518 2.249 0.3614 -0.0059 -0.3161 12312TIP3 H193510 3.797 2.577 2.194 -0.8623 0.0975 0.8916 12312TIP3 H293511 3.788 2.448 2.273 0.5113 0.5147 1.7704 12313TIP3 OH293512 10.737 7.919 12.392 0.2128 -0.2760 -0.0272 12313TIP3 H193513 10.709 8.010 12.382 3.1616 0.7542 -0.1032 12313TIP3 H293514 10.720 7.878 12.308 0.2616 0.6728 -0.5078 12314TIP3 OH293515 3.549 5.301 10.891 -1.2886 -0.3645 0.0954 12314TIP3 H193516 3.498 5.297 10.810 -0.1318 -2.2357 -0.6071 12314TIP3 H293517 3.622 5.241 10.876 2.7343 3.9375 -0.0003 12315TIP3 OH293518 4.743 2.937 1.242 -0.1544 0.3036 -0.2837 12315TIP3 H193519 4.729 2.856 1.291 -2.6879 -0.0382 -1.3935 12315TIP3 H293520 4.726 3.007 1.304 0.5927 -0.0226 0.3048 12316TIP3 OH293521 11.283 1.517 8.547 -0.1654 0.0882 -0.0851 12316TIP3 H193522 11.281 1.435 8.497 1.1568 0.4983 -0.8628 12316TIP3 H293523 11.330 1.494 8.627 1.0412 0.2848 -0.7210 12317TIP3 OH293524 5.967 8.967 1.393 0.1337 0.2962 0.9677 12317TIP3 H193525 5.922 9.035 1.443 -0.3656 -0.7797 2.0494 12317TIP3 H293526 5.967 8.891 1.451 2.0093 -0.2046 0.3873 12318TIP3 OH293527 2.725 7.102 8.749 -0.2556 0.4113 0.1164 12318TIP3 H193528 2.812 7.112 8.710 -0.0737 0.3495 0.4963 12318TIP3 H293529 2.694 7.017 8.718 -1.2761 1.5367 -2.1065 12319TIP3 OH293530 4.089 11.500 12.828 0.1587 -0.0499 0.0519 12319TIP3 H193531 4.040 11.582 12.821 0.6698 0.3304 0.8286 12319TIP3 H293532 4.110 11.477 12.737 -1.5805 -0.3208 -0.3324 12320TIP3 OH293533 11.607 1.523 3.291 0.4845 0.1847 0.4654 12320TIP3 H193534 11.554 1.570 3.355 -0.0739 1.1695 -0.6795 12320TIP3 H293535 11.675 1.480 3.342 -1.0517 -0.6005 1.9107 12321TIP3 OH293536 8.654 2.669 1.966 -0.5413 -0.3031 0.3178 12321TIP3 H193537 8.693 2.608 2.029 -0.8026 -2.6605 -1.6196 12321TIP3 H293538 8.562 2.644 1.963 -0.3529 -0.9523 -1.6371 12322TIP3 OH293539 5.095 2.274 3.232 0.2718 -0.2266 0.4308 12322TIP3 H193540 5.182 2.266 3.270 1.0144 -1.7632 -1.3926 12322TIP3 H293541 5.080 2.189 3.191 -1.9308 0.1504 0.3450 12323TIP3 OH293542 10.838 8.626 0.443 -0.5735 0.2240 0.6004 12323TIP3 H193543 10.912 8.640 0.384 -0.6011 0.3506 0.5944 12323TIP3 H293544 10.793 8.711 0.445 0.4727 0.7925 2.2440 12324TIP3 OH293545 10.936 7.784 4.118 -0.0032 0.3155 0.7494 12324TIP3 H193546 10.918 7.804 4.026 0.3198 -2.6794 -0.0607 12324TIP3 H293547 10.880 7.710 4.139 1.7537 -0.7097 2.1660 12325TIP3 OH293548 6.484 3.453 0.138 0.0139 0.5057 0.5685 12325TIP3 H193549 6.566 3.471 0.185 -0.8059 2.6556 1.2848 12325TIP3 H293550 6.419 3.508 0.182 -1.1610 1.2817 -1.9649 12326TIP3 OH293551 6.970 10.839 11.656 -0.2031 0.1643 0.4191 12326TIP3 H193552 6.915 10.891 11.714 1.4754 0.5199 1.8190 12326TIP3 H293553 6.948 10.748 11.678 -0.7971 0.2966 0.3791 12327TIP3 OH293554 1.018 9.135 0.665 0.0675 0.1855 0.2864 12327TIP3 H193555 1.101 9.140 0.618 -0.6802 -0.2657 -1.1253 12327TIP3 H293556 1.040 9.089 0.747 0.8691 -1.7671 -0.9547 12328TIP3 OH293557 2.000 10.314 1.191 0.0824 0.6212 -0.5773 12328TIP3 H193558 2.022 10.301 1.098 -0.3946 -1.7754 -0.4207 12328TIP3 H293559 2.048 10.393 1.216 -0.1479 1.6121 -2.9656 12329TIP3 OH293560 1.220 10.412 9.338 -0.3804 -0.3630 -0.0177 12329TIP3 H193561 1.231 10.323 9.305 2.1142 -0.6830 1.4269 12329TIP3 H293562 1.179 10.401 9.424 -0.6385 -0.0766 -0.1024 12330TIP3 OH293563 8.510 3.719 12.522 0.0281 -0.4869 -0.2023 12330TIP3 H193564 8.533 3.804 12.558 -3.3385 0.4360 0.0577 12330TIP3 H293565 8.549 3.719 12.434 0.4680 1.1262 -0.0314 12331TIP3 OH293566 3.485 7.866 9.195 -0.1887 -0.0818 -0.3257 12331TIP3 H193567 3.454 7.807 9.127 0.5659 0.1148 -0.8445 12331TIP3 H293568 3.543 7.812 9.249 0.3895 0.1440 -0.7166 12332TIP3 OH293569 3.853 10.793 2.716 -0.9622 -0.1020 -1.0625 12332TIP3 H193570 3.816 10.705 2.717 -1.4174 0.0730 0.6798 12332TIP3 H293571 3.777 10.851 2.716 -0.7870 0.2612 1.5534 12333TIP3 OH293572 7.937 7.494 12.698 0.2892 -0.1306 0.3031 12333TIP3 H193573 7.897 7.407 12.704 1.1636 -0.5658 0.0660 12333TIP3 H293574 7.865 7.555 12.710 -0.0922 -0.8924 2.1519 12334TIP3 OH293575 5.701 4.802 3.428 -0.2541 -0.0995 -0.2059 12334TIP3 H193576 5.744 4.866 3.486 -0.3929 -0.1014 -0.1025 12334TIP3 H293577 5.747 4.720 3.445 -1.5228 -0.5331 1.2763 12335TIP3 OH293578 9.361 7.515 10.235 -0.6393 0.7673 0.1667 12335TIP3 H193579 9.278 7.517 10.283 -1.5162 -0.8592 -1.1700 12335TIP3 H293580 9.404 7.435 10.266 0.7112 1.8504 1.2168 12336TIP3 OH293581 4.791 6.279 1.426 -0.4731 0.7350 -0.4011 12336TIP3 H193582 4.881 6.247 1.429 -0.7415 -0.0365 -0.2630 12336TIP3 H293583 4.764 6.282 1.517 -1.2867 -1.1510 -0.5295 12337TIP3 OH293584 11.125 0.515 12.313 0.5110 -0.0006 0.1875 12337TIP3 H193585 11.143 0.425 12.340 0.9049 0.2251 0.6670 12337TIP3 H293586 11.151 0.569 12.387 -0.2380 0.4761 0.1165 12338TIP3 OH293587 6.371 9.961 3.948 -0.4060 0.2713 0.1511 12338TIP3 H193588 6.327 9.964 3.863 1.3647 3.4194 -0.8225 12338TIP3 H293589 6.305 9.928 4.008 -1.9503 -1.3900 -2.2614 12339TIP3 OH293590 7.814 9.383 11.092 -0.3706 -1.0866 -0.4294 12339TIP3 H193591 7.897 9.353 11.055 -1.9934 -1.1025 -4.7183 12339TIP3 H293592 7.754 9.310 11.079 -1.6340 -0.1942 0.1645 12340TIP3 OH293593 5.755 0.242 3.138 0.4582 0.3490 -0.5134 12340TIP3 H193594 5.719 0.220 3.224 0.5147 2.1698 0.0270 12340TIP3 H293595 5.765 0.158 3.094 -2.5116 -0.4064 0.0535 12341TIP3 OH293596 4.639 4.396 0.868 0.0120 -0.3165 0.2053 12341TIP3 H193597 4.715 4.427 0.916 -0.8109 -0.7406 1.8755 12341TIP3 H293598 4.568 4.395 0.933 -1.3177 -0.3428 -1.1793 12342TIP3 OH293599 11.891 1.914 1.239 0.4850 0.4147 -0.5979 12342TIP3 H193600 11.806 1.942 1.272 0.4243 -0.1043 -0.3008 12342TIP3 H293601 11.914 1.838 1.293 1.2229 0.6611 -0.5528 12343TIP3 OH293602 6.570 7.872 10.887 -0.1620 0.4603 -0.0477 12343TIP3 H193603 6.655 7.865 10.845 -0.7208 -0.3218 -1.1115 12343TIP3 H293604 6.531 7.785 10.878 -0.7829 0.6126 1.0516 12344TIP3 OH293605 2.176 6.227 2.630 0.5296 0.0367 -0.4375 12344TIP3 H193606 2.110 6.171 2.670 0.8662 -1.0702 -1.3721 12344TIP3 H293607 2.255 6.212 2.682 0.5469 -0.1565 -0.5178 12345TIP3 OH293608 1.327 4.325 2.104 -0.4023 -0.4002 -0.2185 12345TIP3 H193609 1.375 4.365 2.176 0.4114 0.1171 -1.0135 12345TIP3 H293610 1.330 4.231 2.123 -2.5331 -0.1343 1.7840 12346TIP3 OH293611 11.494 0.418 3.248 0.3716 -1.0041 0.3231 12346TIP3 H193612 11.471 0.340 3.198 -1.9026 -0.2145 0.0355 12346TIP3 H293613 11.417 0.436 3.302 1.2377 0.4709 1.1385 12347TIP3 OH293614 7.946 10.044 3.979 -0.5991 -0.6166 0.2103 12347TIP3 H193615 7.921 10.136 3.978 -0.6180 -0.6225 -0.3553 12347TIP3 H293616 8.025 10.040 4.033 -0.1914 -0.1597 -0.3380 12348TIP3 OH293617 9.147 7.070 11.590 -0.8869 -0.3838 -0.2430 12348TIP3 H193618 9.067 7.086 11.640 -1.7674 -0.9856 -1.4221 12348TIP3 H293619 9.169 7.154 11.551 -1.0922 -0.2733 -0.1226 12349TIP3 OH293620 4.698 9.195 3.325 0.2668 -0.6802 0.6629 12349TIP3 H193621 4.622 9.149 3.290 0.1179 -1.5629 2.0776 12349TIP3 H293622 4.772 9.137 3.308 0.3884 -0.5210 0.6480 12350TIP3 OH293623 2.379 5.925 1.533 0.3844 -0.4299 -0.1065 12350TIP3 H193624 2.398 5.976 1.455 0.8245 -1.3887 -0.6434 12350TIP3 H293625 2.283 5.919 1.536 0.3090 0.6692 0.1460 12351TIP3 OH293626 10.240 11.434 0.862 -0.1674 0.2617 -0.1778 12351TIP3 H193627 10.272 11.345 0.877 1.8585 0.4595 -2.5930 12351TIP3 H293628 10.283 11.487 0.930 -0.8794 -0.4660 0.8704 12352TIP3 OH293629 10.630 7.284 2.994 0.0310 -0.4766 -0.3478 12352TIP3 H193630 10.598 7.340 3.066 -1.3523 0.2873 -1.4875 12352TIP3 H293631 10.600 7.196 3.017 -0.6671 -0.1890 -0.1192 12353TIP3 OH293632 1.799 8.845 9.218 0.1321 0.0163 0.0418 12353TIP3 H193633 1.762 8.821 9.303 1.9522 -0.8313 0.6358 12353TIP3 H293634 1.830 8.763 9.182 2.4812 0.8188 0.1101 12354TIP3 OH293635 10.030 10.693 0.380 -1.1902 0.0621 -0.3178 12354TIP3 H193636 10.054 10.742 0.301 -1.2175 0.0985 -0.3037 12354TIP3 H293637 10.026 10.759 0.449 -0.3740 -0.0952 -0.1150 12355TIP3 OH293638 7.031 9.625 2.593 -0.0549 -0.1671 0.6257 12355TIP3 H193639 7.000 9.702 2.544 0.0559 -0.1648 0.5587 12355TIP3 H293640 7.067 9.661 2.674 -1.2019 -0.2576 1.1933 12356TIP3 OH293641 6.464 5.524 13.004 -0.4521 -0.1719 -0.1813 12356TIP3 H193642 6.373 5.527 13.033 -1.0779 -0.2757 -2.0527 12356TIP3 H293643 6.472 5.596 12.941 1.1174 0.6242 0.8552 12357TIP3 OH293644 5.618 2.008 11.694 -0.2071 0.0365 -0.3194 12357TIP3 H193645 5.545 1.989 11.636 -0.2332 -0.5876 -0.0929 12357TIP3 H293646 5.599 1.959 11.774 -0.9195 2.0565 0.8129 12358TIP3 OH293647 2.895 9.135 12.237 -0.1145 0.2129 0.6264 12358TIP3 H193648 2.835 9.114 12.309 -0.3391 0.0114 0.3822 12358TIP3 H293649 2.851 9.204 12.189 0.7385 1.4582 1.5776 12359TIP3 OH293650 10.847 6.855 9.069 0.3474 -0.2457 0.0989 12359TIP3 H193651 10.783 6.914 9.031 0.9323 0.7515 0.6199 12359TIP3 H293652 10.905 6.833 8.996 0.9560 0.9650 0.1949 12360TIP3 OH293653 5.646 1.362 1.420 0.0874 0.8278 0.1555 12360TIP3 H193654 5.671 1.448 1.387 0.1512 1.2599 1.2970 12360TIP3 H293655 5.552 1.368 1.432 -0.2624 0.0259 -1.7335 12361TIP3 OH293656 8.497 0.110 12.930 0.2074 -0.4821 -0.8468 12361TIP3 H193657 8.467 0.103 12.839 -0.6380 -0.9442 -0.5323 12361TIP3 H293658 8.424 0.150 12.977 0.1722 -1.3535 -0.1328 12362TIP3 OH293659 7.175 3.943 0.449 -0.4050 0.1752 0.0564 12362TIP3 H193660 7.229 4.012 0.487 -2.1590 2.4172 -1.2924 12362TIP3 H293661 7.091 3.949 0.495 -1.1761 0.1956 -1.2770 12363TIP3 OH293662 1.141 3.031 8.833 -0.1583 -0.4334 0.0067 12363TIP3 H193663 1.082 3.094 8.792 1.2027 1.4330 0.7740 12363TIP3 H293664 1.216 3.026 8.774 -0.9823 -2.8098 -0.9793 12364TIP3 OH293665 5.234 0.154 9.147 0.0817 -0.2455 -0.2385 12364TIP3 H193666 5.314 0.101 9.158 0.8429 0.9643 0.2301 12364TIP3 H293667 5.175 0.122 9.216 1.5724 1.3302 1.9146 12365TIP3 OH293668 8.133 8.151 0.200 -0.0925 0.5074 -0.1564 12365TIP3 H193669 8.163 8.132 0.289 -0.8968 2.2107 0.5297 12365TIP3 H293670 8.038 8.136 0.203 -0.1360 0.6472 -0.7063 12366TIP3 OH293671 10.910 9.791 11.107 -0.3942 0.5400 -0.2675 12366TIP3 H193672 10.873 9.722 11.163 1.4969 -0.2238 0.1393 12366TIP3 H293673 11.002 9.797 11.135 0.1771 1.3153 -2.1684 12367TIP3 OH293674 10.498 7.592 4.733 -0.3904 -0.5139 -0.2756 12367TIP3 H193675 10.479 7.685 4.739 -0.7410 -0.6874 3.8079 12367TIP3 H293676 10.427 7.549 4.780 1.2316 -2.5748 0.4627 12368TIP3 OH293677 6.398 10.045 2.904 0.0986 -0.0272 0.4154 12368TIP3 H193678 6.338 10.119 2.913 0.7925 0.5688 0.2130 12368TIP3 H293679 6.377 9.988 2.978 -2.3680 -1.0522 -0.9477 12369TIP3 OH293680 6.935 10.621 0.173 -0.1401 -0.5294 -0.0688 12369TIP3 H193681 6.861 10.668 0.134 -1.5433 -0.9150 1.9889 12369TIP3 H293682 6.974 10.683 0.234 -1.1759 -1.5199 1.6706 12370TIP3 OH293683 5.572 4.201 3.699 -0.3412 0.3814 0.0417 12370TIP3 H193684 5.527 4.191 3.782 -0.9851 0.2813 -0.3127 12370TIP3 H293685 5.553 4.120 3.651 -1.2657 1.0733 -0.7989 12371TIP3 OH293686 11.043 0.230 12.924 0.0532 0.0985 0.4521 12371TIP3 H193687 11.106 0.176 12.973 -0.7456 -1.3058 -0.0177 12371TIP3 H293688 11.056 0.205 12.833 0.6144 1.7415 0.0525 12372TIP3 OH293689 2.532 3.739 9.425 -0.5062 -0.1537 -0.6270 12372TIP3 H193690 2.570 3.682 9.492 -0.2883 0.2496 -0.4050 12372TIP3 H293691 2.446 3.762 9.460 0.4712 1.8865 0.6124 12373TIP3 OH293692 5.815 7.774 10.750 -0.2527 0.0011 -0.5643 12373TIP3 H193693 5.734 7.808 10.712 -0.0992 0.6134 -0.3377 12373TIP3 H293694 5.882 7.837 10.725 0.5509 -1.4476 -2.4158 12374TIP3 OH293695 9.566 8.119 2.715 0.2643 0.5236 -0.2488 12374TIP3 H193696 9.473 8.140 2.713 -0.0557 -0.3940 2.1644 12374TIP3 H293697 9.570 8.024 2.711 0.9938 0.4926 0.7032 12375TIP3 OH293698 5.315 8.520 3.327 1.0368 0.0513 0.0195 12375TIP3 H193699 5.369 8.441 3.319 2.1648 0.7403 0.6571 12375TIP3 H293700 5.349 8.566 3.403 -2.2253 -0.8198 2.2322 12376TIP3 OH293701 9.942 10.202 9.335 0.0857 0.1659 0.0204 12376TIP3 H193702 10.009 10.227 9.271 -0.6477 -0.1366 -0.8816 12376TIP3 H293703 9.960 10.110 9.354 -0.2022 0.0223 -0.3914 12377TIP3 OH293704 3.710 9.983 9.748 0.0867 0.4871 0.4444 12377TIP3 H193705 3.705 10.076 9.729 0.8426 0.6975 1.2075 12377TIP3 H293706 3.630 9.964 9.797 -0.6517 0.4660 -0.7361 12378TIP3 OH293707 10.264 0.613 11.836 -0.8510 0.1503 0.1769 12378TIP3 H193708 10.239 0.520 11.841 2.3223 -0.9060 -1.3737 12378TIP3 H293709 10.259 0.634 11.743 0.2842 0.9792 0.2968 12379TIP3 OH293710 8.845 9.292 9.371 0.2558 -0.5035 -0.5755 12379TIP3 H193711 8.917 9.310 9.311 0.2477 -1.7621 -1.0042 12379TIP3 H293712 8.807 9.378 9.391 1.4044 0.0980 -0.9267 12380TIP3 OH293713 8.057 3.242 0.903 -0.0015 0.1428 0.4849 12380TIP3 H193714 7.961 3.237 0.895 0.1680 -2.5371 -1.5467 12380TIP3 H293715 8.087 3.254 0.813 1.5946 0.0499 0.9772 12381TIP3 OH293716 8.561 7.554 0.007 -0.1192 0.2326 -0.9638 12381TIP3 H193717 8.620 7.628 -0.005 -0.1992 0.4973 0.1880 12381TIP3 H293718 8.482 7.592 0.046 0.3386 -0.6018 0.8949 12382TIP3 OH293719 4.515 11.107 8.535 -0.2577 -0.5636 -0.0746 12382TIP3 H193720 4.545 11.043 8.599 -1.2293 -1.8675 -0.8552 12382TIP3 H293721 4.595 11.150 8.505 0.5725 -2.1518 -0.2677 12383TIP3 OH293722 5.158 4.603 1.711 -0.1905 -0.5609 -0.0363 12383TIP3 H193723 5.184 4.684 1.755 1.4412 -0.3176 -1.3602 12383TIP3 H293724 5.184 4.533 1.772 -0.7799 -0.1413 0.7158 12384TIP3 OH293725 8.027 3.579 4.036 0.0254 0.9939 -0.3052 12384TIP3 H193726 8.079 3.503 4.062 0.4511 0.7774 -1.7221 12384TIP3 H293727 7.976 3.600 4.114 -1.3643 -1.7691 -0.3257 12385TIP3 OH293728 4.233 9.933 2.564 -0.4861 -0.7215 -0.0559 12385TIP3 H193729 4.180 9.898 2.493 -1.7281 -0.9019 0.9295 12385TIP3 H293730 4.257 9.857 2.616 1.7550 -0.8070 -1.0896 12386TIP3 OH293731 4.309 5.860 9.019 0.3059 -0.1628 -0.0742 12386TIP3 H193732 4.364 5.927 9.059 -0.0741 1.0058 -1.4136 12386TIP3 H293733 4.370 5.791 8.993 0.9179 0.3508 -0.0335 12387TIP3 OH293734 6.265 1.384 8.933 -0.0483 -0.1019 0.3308 12387TIP3 H193735 6.211 1.446 8.982 1.7075 1.4100 0.4628 12387TIP3 H293736 6.355 1.403 8.961 0.6858 -1.6414 -0.8371 12388TIP3 OH293737 1.087 9.019 8.957 -0.4335 -0.2070 0.1654 12388TIP3 H193738 1.165 9.053 8.914 -1.1590 1.8910 0.3497 12388TIP3 H293739 1.022 9.089 8.946 -2.1405 -1.6866 0.4277 12389TIP3 OH293740 0.565 7.140 1.277 -0.1884 0.7174 -0.3664 12389TIP3 H193741 0.589 7.088 1.354 -1.3360 -1.0783 -1.1514 12389TIP3 H293742 0.498 7.201 1.309 -1.1890 -0.5104 -0.0588 12390TIP3 OH293743 1.213 4.206 2.854 -0.0832 -0.2472 -0.2484 12390TIP3 H193744 1.282 4.190 2.917 -1.2757 -1.7908 0.7588 12390TIP3 H293745 1.169 4.285 2.885 1.9406 1.4893 -1.6138 12391TIP3 OH293746 8.826 8.355 1.972 -0.3012 -0.4468 0.3756 12391TIP3 H193747 8.759 8.343 1.904 -0.1118 -0.9907 0.2834 12391TIP3 H293748 8.873 8.433 1.945 -0.7388 -0.2006 0.3071 12392TIP3 OH293749 4.763 7.684 0.908 -0.0606 0.2709 0.1739 12392TIP3 H193750 4.828 7.752 0.890 0.2313 0.0897 0.5316 12392TIP3 H293751 4.688 7.707 0.853 0.1546 0.7076 0.0610 12393TIP3 OH293752 1.974 9.172 3.629 0.1434 0.2188 0.2892 12393TIP3 H193753 1.928 9.143 3.708 -1.2508 -0.7257 -0.8164 12393TIP3 H293754 2.013 9.092 3.594 0.4529 0.5620 -0.1572 12394TIP3 OH293755 6.400 9.516 1.680 -0.3245 -0.1744 0.0367 12394TIP3 H193756 6.476 9.548 1.728 -0.6313 -0.1207 0.4830 12394TIP3 H293757 6.409 9.555 1.593 -0.5955 0.9615 0.5108 12395TIP3 OH293758 6.785 7.366 12.924 -0.1430 0.1763 0.5599 12395TIP3 H193759 6.727 7.309 12.975 1.0867 -0.3070 1.4766 12395TIP3 H293760 6.810 7.436 12.984 0.1484 0.4287 0.1532 12396TIP3 OH293761 5.494 3.617 2.597 0.5705 -0.1546 0.1181 12396TIP3 H193762 5.529 3.643 2.512 -1.0197 -1.9142 -1.1519 12396TIP3 H293763 5.528 3.528 2.611 1.0037 0.1970 1.4702 12397TIP3 OH293764 5.726 5.317 2.922 -0.0786 -0.5884 -0.0266 12397TIP3 H193765 5.719 5.342 3.014 2.0216 -3.3952 1.0371 12397TIP3 H293766 5.766 5.392 2.879 -0.4749 0.5165 1.4549 12398TIP3 OH293767 10.335 6.305 0.712 -0.0879 0.2138 0.1735 12398TIP3 H193768 10.413 6.308 0.657 1.3743 3.3301 2.1519 12398TIP3 H293769 10.270 6.358 0.665 -0.4942 -0.9577 -0.6436 12399TIP3 OH293770 8.960 9.298 10.061 0.1006 -0.4455 -0.2412 12399TIP3 H193771 8.898 9.340 10.121 0.3732 -0.8002 0.2922 12399TIP3 H293772 8.905 9.268 9.988 -0.4407 -1.2106 0.4648 12400TIP3 OH293773 8.932 3.436 3.124 -0.4027 0.3116 0.2908 12400TIP3 H193774 8.929 3.340 3.124 0.0929 0.2658 1.8225 12400TIP3 H293775 8.899 3.461 3.038 2.6040 -1.3099 -1.4654 12401TIP3 OH293776 0.786 10.117 12.568 -0.7877 -0.0880 -0.2870 12401TIP3 H193777 0.786 10.048 12.502 -1.5699 -1.0941 0.7250 12401TIP3 H293778 0.838 10.082 12.640 -1.9679 -0.0458 0.6238 12402TIP3 OH293779 11.771 5.451 0.203 -0.0579 -0.2682 -0.0985 12402TIP3 H193780 11.764 5.461 0.109 1.0963 -1.3849 -0.3318 12402TIP3 H293781 11.710 5.516 0.239 0.3186 0.9612 -1.5794 12403TIP3 OH293782 11.825 1.314 12.009 0.6229 0.1835 -0.2014 12403TIP3 H193783 11.903 1.332 11.957 1.8084 -0.6115 1.2016 12403TIP3 H293784 11.820 1.218 12.011 1.0802 0.1571 1.7275 12404TIP3 OH293785 6.221 4.267 2.011 -0.4686 -0.2527 0.3833 12404TIP3 H193786 6.280 4.339 1.990 0.5097 -1.2148 -0.3249 12404TIP3 H293787 6.276 4.189 2.003 -1.2431 -1.0161 2.1096 12405TIP3 OH293788 2.084 0.776 1.315 -0.2942 -0.2665 0.2929 12405TIP3 H193789 2.065 0.735 1.400 0.4587 -1.7009 -0.2029 12405TIP3 H293790 2.173 0.811 1.325 0.5915 -2.1464 -0.4717 12406TIP3 OH293791 3.761 9.125 11.387 -0.1354 0.2691 -0.1264 12406TIP3 H193792 3.818 9.100 11.459 -0.3211 -1.9696 -0.6758 12406TIP3 H293793 3.676 9.088 11.410 -0.2582 -0.2668 -1.3568 12407TIP3 OH293794 2.501 11.556 12.464 0.0203 0.1258 -0.1973 12407TIP3 H193795 2.454 11.519 12.390 1.5631 -0.8009 -0.7686 12407TIP3 H293796 2.488 11.650 12.457 -0.7632 -0.0311 -0.9996 12408TIP3 OH293797 11.186 0.389 2.288 -0.3407 -0.3443 -0.2017 12408TIP3 H193798 11.273 0.416 2.317 -0.2617 -0.4378 -0.3498 12408TIP3 H293799 11.202 0.340 2.208 -0.6258 0.5986 -0.8496 12409TIP3 OH293800 2.518 4.288 9.461 0.2392 0.6709 -0.0233 12409TIP3 H193801 2.510 4.211 9.405 -1.1319 -0.1693 1.2410 12409TIP3 H293802 2.476 4.262 9.544 0.0548 2.6556 0.5629 12410TIP3 OH293803 9.003 3.875 8.822 -0.2632 0.3911 -0.2970 12410TIP3 H193804 8.929 3.909 8.872 -0.5479 -0.4484 -0.1289 12410TIP3 H293805 8.964 3.839 8.742 -0.1509 -0.8176 0.1726 12411TIP3 OH293806 7.101 3.669 10.669 -0.1945 0.2469 -0.0577 12411TIP3 H193807 7.167 3.731 10.636 1.0906 -2.0164 -2.1092 12411TIP3 H293808 7.149 3.588 10.682 -2.1539 -0.8539 0.7449 12412TIP3 OH293809 2.853 4.798 8.877 -0.0829 0.3172 0.4342 12412TIP3 H193810 2.880 4.830 8.963 0.5050 -0.6790 0.6437 12412TIP3 H293811 2.782 4.737 8.896 -0.2862 0.4741 0.1693 12413TIP3 OH293812 7.311 8.497 12.554 -0.3460 0.8142 -0.5404 12413TIP3 H193813 7.254 8.571 12.577 0.0093 1.1724 -0.8040 12413TIP3 H293814 7.329 8.454 12.638 0.2754 1.6330 -0.2464 12414TIP3 OH293815 3.056 0.234 0.200 -0.0158 0.1256 -0.7466 12414TIP3 H193816 3.106 0.235 0.281 -1.3030 0.2305 0.0764 12414TIP3 H293817 3.033 0.142 0.187 0.3614 0.0795 -1.1150 12415TIP3 OH293818 0.349 4.163 2.025 -0.5001 0.6046 -0.4361 12415TIP3 H193819 0.360 4.243 2.077 -1.1881 -0.2863 1.1743 12415TIP3 H293820 0.437 4.141 1.996 0.2133 0.2739 1.7649 12416TIP3 OH293821 4.254 2.308 0.009 0.0188 -0.3123 -0.2302 12416TIP3 H193822 4.342 2.328 -0.022 0.1853 0.5596 0.7517 12416TIP3 H293823 4.220 2.392 0.041 -1.4010 -0.4975 -1.1396 12417TIP3 OH293824 9.794 7.483 12.093 -0.3465 0.2457 0.7750 12417TIP3 H193825 9.883 7.479 12.058 -0.6849 -1.6929 0.0338 12417TIP3 H293826 9.794 7.419 12.165 -1.0505 0.4581 0.9706 12418TIP3 OH293827 6.254 8.823 2.550 -0.1076 -0.0059 -0.0866 12418TIP3 H193828 6.207 8.778 2.620 -1.2042 -1.8567 -1.8906 12418TIP3 H293829 6.342 8.834 2.584 -0.7018 -0.4613 1.7298 12419TIP3 OH293830 6.338 11.778 0.355 0.4036 0.2031 0.2822 12419TIP3 H193831 6.370 11.749 0.269 1.5298 -0.0159 0.7614 12419TIP3 H293832 6.415 11.776 0.411 -0.4052 -0.0479 1.4109 12420TIP3 OH293833 4.186 0.876 9.628 0.2622 -0.3052 0.1672 12420TIP3 H193834 4.128 0.815 9.582 -0.4680 -0.3606 1.1274 12420TIP3 H293835 4.224 0.824 9.699 0.3524 0.1160 0.4286 12421TIP3 OH293836 2.533 6.702 8.556 -0.1073 -0.0323 -0.0581 12421TIP3 H193837 2.564 6.644 8.487 -1.6993 1.1968 -1.9293 12421TIP3 H293838 2.447 6.732 8.525 0.5049 3.0864 0.8618 12422TIP3 OH293839 8.928 3.078 4.013 0.0465 0.1802 0.7156 12422TIP3 H193840 8.843 3.059 4.051 -2.1746 1.1138 -3.2930 12422TIP3 H293841 8.930 3.173 4.003 0.2996 -0.0327 -1.6971 12423TIP3 OH293842 3.189 9.446 9.559 -0.4471 -0.5821 0.2172 12423TIP3 H193843 3.152 9.496 9.632 -1.6137 -1.4179 0.2144 12423TIP3 H293844 3.128 9.374 9.545 0.4542 -1.1954 -0.7272 12424TIP3 OH293845 2.211 10.381 2.943 -0.5650 0.0807 -0.6149 12424TIP3 H193846 2.131 10.395 2.892 -0.9092 2.2240 0.3794 12424TIP3 H293847 2.240 10.469 2.966 1.7515 -0.6794 -0.3841 12425TIP3 OH293848 6.434 5.925 1.042 0.7450 0.5279 0.2802 12425TIP3 H193849 6.441 5.830 1.052 1.2694 0.5787 0.4271 12425TIP3 H293850 6.432 5.958 1.132 -1.1760 0.5539 0.2686 12426TIP3 OH293851 0.508 4.074 11.544 0.0820 -0.2539 -0.4607 12426TIP3 H193852 0.516 3.978 11.549 1.9883 -0.2263 -1.9121 12426TIP3 H293853 0.503 4.093 11.451 -1.3064 1.0389 -0.1619 12427TIP3 OH293854 10.659 0.419 11.054 -0.8559 -0.0527 0.4495 12427TIP3 H193855 10.607 0.371 11.119 -0.4344 -0.5735 0.4086 12427TIP3 H293856 10.712 0.480 11.106 1.6192 -2.3934 0.9557 12428TIP3 OH293857 11.590 3.229 12.289 -0.2692 0.2351 0.4446 12428TIP3 H193858 11.530 3.301 12.270 -0.9674 0.0610 1.8481 12428TIP3 H293859 11.608 3.237 12.383 1.1651 -0.2915 0.2351 12429TIP3 OH293860 5.469 7.003 1.520 -0.1574 -0.3457 -0.2114 12429TIP3 H193861 5.501 7.008 1.610 2.5243 1.3671 -1.1314 12429TIP3 H293862 5.442 6.912 1.508 4.7189 -2.1822 0.7337 12430TIP3 OH293863 11.329 11.030 2.228 -0.4431 -0.1243 0.2401 12430TIP3 H193864 11.398 11.049 2.292 -0.3602 0.9024 -0.1311 12430TIP3 H293865 11.321 10.935 2.228 0.9026 -0.2476 0.3556 12431TIP3 OH293866 4.231 9.810 9.840 0.6163 -0.2190 0.4975 12431TIP3 H193867 4.210 9.897 9.805 -0.0073 -0.3184 0.6129 12431TIP3 H293868 4.291 9.772 9.776 -0.8916 -0.5889 -0.7776 12432TIP3 OH293869 5.719 0.390 8.934 0.0147 -0.5803 -0.1209 12432TIP3 H193870 5.677 0.425 9.012 1.4888 1.7834 -0.2958 12432TIP3 H293871 5.747 0.302 8.960 -0.9347 -0.4505 1.4740 12433TIP3 OH293872 8.881 8.502 0.286 0.2369 0.2064 -0.1533 12433TIP3 H193873 8.806 8.485 0.342 1.1210 -0.2934 0.9060 12433TIP3 H293874 8.943 8.432 0.305 0.9824 0.6005 -1.0101 12434TIP3 OH293875 4.509 8.110 1.239 -0.5570 0.7002 0.1687 12434TIP3 H193876 4.556 8.187 1.205 1.1291 -0.2643 0.2179 12434TIP3 H293877 4.577 8.043 1.248 -1.5097 -0.0385 2.5400 12435TIP3 OH293878 4.084 11.835 11.934 -0.1278 0.3996 0.1702 12435TIP3 H193879 4.137 11.875 11.865 0.1499 0.0639 0.1825 12435TIP3 H293880 4.061 11.749 11.900 2.3962 -0.9515 1.5693 12436TIP3 OH293881 6.928 5.356 4.001 -0.5407 -0.1879 -0.2197 12436TIP3 H193882 7.002 5.369 3.942 -1.0702 -1.2997 -1.1556 12436TIP3 H293883 6.932 5.431 4.061 1.1689 -0.0761 -0.4133 12437TIP3 OH293884 0.776 10.325 10.065 0.1184 0.1267 -0.6560 12437TIP3 H193885 0.779 10.391 10.135 -2.3639 0.2553 -0.6138 12437TIP3 H293886 0.815 10.247 10.105 -0.6822 0.3833 0.6959 12438TIP3 OH293887 1.560 5.437 9.504 0.0123 -0.4735 -0.2695 12438TIP3 H193888 1.628 5.453 9.570 -0.0250 -0.5280 -0.2175 12438TIP3 H293889 1.486 5.403 9.554 0.5102 -2.0193 -0.5122 12439TIP3 OH293890 4.598 8.486 3.352 0.1641 -0.8474 0.7351 12439TIP3 H193891 4.555 8.431 3.417 -0.6728 -0.4186 0.5521 12439TIP3 H293892 4.535 8.555 3.333 -0.2948 -1.8678 -1.7839 12440TIP3 OH293893 0.358 5.698 0.175 0.2269 0.1926 -0.5249 12440TIP3 H193894 0.429 5.661 0.122 0.7007 1.1918 -0.6153 12440TIP3 H293895 0.287 5.712 0.113 1.0273 2.0313 -1.0926 12441TIP3 OH293896 4.822 0.485 2.344 0.0945 -0.8790 0.2686 12441TIP3 H193897 4.778 0.401 2.332 -0.6773 -0.3357 -0.8695 12441TIP3 H293898 4.883 0.470 2.416 0.4924 -2.6086 -0.3768 12442TIP3 OH293899 8.246 1.055 5.023 0.2438 0.0024 0.1649 12442TIP3 H193900 8.265 1.089 4.936 -0.4679 2.7122 0.9825 12442TIP3 H293901 8.155 1.081 5.040 -0.7790 -3.2846 0.5338 12443TIP3 OH293902 1.857 -0.023 12.791 -0.1033 0.7786 -0.1486 12443TIP3 H193903 1.881 0.056 12.839 1.0804 0.5725 -0.3827 12443TIP3 H293904 1.870 0.000 12.699 -0.0020 0.3967 -0.2328 12444TIP3 OH293905 3.195 5.036 10.220 0.3879 0.2084 0.6217 12444TIP3 H193906 3.160 5.036 10.131 -0.8567 1.3693 1.0660 12444TIP3 H293907 3.268 4.974 10.218 1.5711 1.5382 -1.6663 12445TIP3 OH293908 10.449 5.644 10.685 -0.7896 0.0400 -0.2883 12445TIP3 H193909 10.490 5.562 10.660 -1.4690 -0.1291 -0.8709 12445TIP3 H293910 10.355 5.625 10.689 -0.7548 0.0139 2.5532 12446TIP3 OH293911 11.020 8.309 5.030 0.0121 0.0637 0.6863 12446TIP3 H193912 10.949 8.244 5.031 -0.2184 0.3080 0.3236 12446TIP3 H293913 11.099 8.258 5.048 -0.0796 -0.4232 -0.2580 12447TIP3 OH293914 3.492 9.528 12.005 0.3267 -0.5159 -0.6290 12447TIP3 H193915 3.492 9.580 12.085 -1.4451 -2.0995 0.5097 12447TIP3 H293916 3.415 9.471 12.014 0.9142 -1.7718 -2.7927 12448TIP3 OH293917 9.426 3.064 12.831 -0.0257 -0.1149 0.3415 12448TIP3 H193918 9.409 3.106 12.747 0.8414 -1.8733 -0.7688 12448TIP3 H293919 9.450 2.974 12.809 0.8812 -0.4486 2.4304 12449TIP3 OH293920 5.293 7.963 9.438 -0.8142 0.5568 -0.2364 12449TIP3 H193921 5.338 7.920 9.365 0.1122 0.0523 0.6003 12449TIP3 H293922 5.364 7.998 9.492 -1.4615 0.4530 0.6990 12450TIP3 OH293923 11.783 10.573 12.450 -0.0749 -0.6243 -0.8172 12450TIP3 H193924 11.813 10.543 12.535 0.5766 -1.0647 -1.1914 12450TIP3 H293925 11.803 10.667 12.448 -3.3526 0.2498 0.8936 12451TIP3 OH293926 4.607 8.783 10.091 0.4462 -0.1695 -0.0545 12451TIP3 H193927 4.546 8.710 10.074 -0.7161 1.0617 -1.4797 12451TIP3 H293928 4.553 8.861 10.084 1.7434 0.8832 1.1132 12452TIP3 OH293929 8.043 1.872 3.596 0.4571 -0.3239 0.2327 12452TIP3 H193930 8.100 1.948 3.590 -0.5420 0.3885 -0.6905 12452TIP3 H293931 8.058 1.824 3.514 -0.0287 -0.2927 0.1201 12453TIP3 OH293932 11.508 5.847 9.877 0.0427 -0.2778 0.1750 12453TIP3 H193933 11.527 5.754 9.868 0.0603 -0.2429 -0.1511 12453TIP3 H293934 11.545 5.871 9.962 -1.4296 -0.9409 1.0393 12454TIP3 OH293935 11.105 7.704 12.477 -0.6026 -0.3192 -0.3776 12454TIP3 H193936 11.044 7.655 12.422 -0.1657 -0.7656 -0.4718 12454TIP3 H293937 11.153 7.759 12.415 -0.8436 -0.0380 -0.3150 12455TIP3 OH293938 11.511 4.756 2.224 -0.3101 -0.1495 -0.4257 12455TIP3 H193939 11.457 4.834 2.208 -0.8719 -0.3881 0.3227 12455TIP3 H293940 11.558 4.775 2.305 0.3332 -0.1765 -0.7773 12456TIP3 OH293941 4.865 4.148 4.396 0.2227 -0.5247 -0.2104 12456TIP3 H193942 4.938 4.138 4.458 0.3391 -1.6636 -0.5055 12456TIP3 H293943 4.799 4.086 4.426 0.5589 -1.6049 -1.5886 12457TIP3 OH293944 11.374 11.887 1.256 0.1423 -0.2236 -0.6309 12457TIP3 H193945 11.327 11.807 1.277 -1.6391 0.8418 -0.2968 12457TIP3 H293946 11.387 11.930 1.341 0.2478 0.2640 -0.8912 12458TIP3 OH293947 0.250 5.903 11.538 0.3528 0.3544 0.1077 12458TIP3 H193948 0.271 5.810 11.547 0.5471 0.3651 -0.2362 12458TIP3 H293949 0.280 5.942 11.620 0.3375 0.1271 0.2235 12459TIP3 OH293950 10.522 6.655 11.131 0.9803 -0.1848 -0.0066 12459TIP3 H193951 10.455 6.710 11.172 -0.7017 -0.6665 -1.9704 12459TIP3 H293952 10.479 6.570 11.119 2.5239 -1.0202 0.1883 12460TIP3 OH293953 7.272 3.380 9.533 -0.2834 -0.7314 -0.6321 12460TIP3 H193954 7.181 3.409 9.530 0.0550 0.4969 0.2653 12460TIP3 H293955 7.319 3.442 9.477 0.4966 0.7480 1.5505 12461TIP3 OH293956 0.352 3.914 9.134 -0.2521 -0.6673 0.2469 12461TIP3 H193957 0.324 3.972 9.205 -1.0043 -0.0099 -0.5608 12461TIP3 H293958 0.360 3.828 9.175 1.3547 0.0528 1.5863 12462TIP3 OH293959 7.048 6.837 12.314 0.1546 0.2774 -0.0874 12462TIP3 H193960 7.069 6.899 12.384 -2.8066 0.9224 0.3596 12462TIP3 H293961 7.010 6.891 12.245 -1.5839 -0.8814 -0.0895 12463TIP3 OH293962 10.096 0.750 11.102 0.0625 0.4485 -0.0535 12463TIP3 H193963 10.027 0.806 11.136 0.4398 0.0306 1.4480 12463TIP3 H293964 10.176 0.801 11.114 0.0541 0.9639 -1.8555 12464TIP3 OH293965 3.162 9.480 2.268 0.7233 -0.8944 -0.3860 12464TIP3 H193966 3.118 9.397 2.283 -0.6158 -0.5868 -2.2477 12464TIP3 H293967 3.150 9.497 2.174 0.5280 1.6288 0.0194 12465TIP3 OH293968 8.099 2.418 8.963 -0.6365 0.5095 0.3901 12465TIP3 H193969 8.017 2.412 9.011 -1.0716 2.9609 0.1091 12465TIP3 H293970 8.082 2.482 8.894 1.3309 0.6195 -0.0732 12466TIP3 OH293971 1.833 9.487 4.147 -0.1821 0.1977 -0.6091 12466TIP3 H193972 1.842 9.498 4.242 1.0837 -2.4049 -0.3376 12466TIP3 H293973 1.920 9.460 4.119 -1.3697 -2.5687 -1.9152 12467TIP3 OH293974 3.515 1.437 8.990 -0.3939 -0.1166 0.0956 12467TIP3 H193975 3.578 1.456 9.059 0.2707 -0.6493 -0.3444 12467TIP3 H293976 3.568 1.401 8.919 -1.3388 -1.7720 0.1730 12468TIP3 OH293977 11.737 10.284 2.975 0.0272 -0.0096 0.1366 12468TIP3 H193978 11.751 10.252 2.886 0.0576 2.8941 -1.0155 12468TIP3 H293979 11.770 10.374 2.973 -2.0662 0.9199 2.4434 12469TIP3 OH293980 3.087 11.830 10.063 -0.1957 -0.2298 0.5603 12469TIP3 H193981 3.102 11.846 9.969 1.4514 -1.4083 0.5778 12469TIP3 H293982 3.115 11.740 10.076 1.1671 0.4009 2.4856 12470TIP3 OH293983 11.296 9.836 9.627 0.0724 0.4627 0.0360 12470TIP3 H193984 11.387 9.863 9.611 0.2529 -0.1761 -0.0531 12470TIP3 H293985 11.304 9.762 9.688 -0.2847 -0.6438 -1.2301 12471TIP3 OH293986 7.178 6.455 9.894 0.2418 -0.3169 -0.3539 12471TIP3 H193987 7.231 6.378 9.912 -1.4045 -1.3993 0.0892 12471TIP3 H293988 7.105 6.449 9.956 -1.5690 -0.0715 -2.3455 12472TIP3 OH293989 9.319 9.455 0.578 0.4060 -0.0409 0.4974 12472TIP3 H193990 9.236 9.442 0.623 0.5311 -1.2183 0.4160 12472TIP3 H293991 9.297 9.510 0.502 -0.2995 -0.3762 0.4595 12473TIP3 OH293992 2.122 1.093 4.074 -1.0543 -0.1466 0.2668 12473TIP3 H193993 2.190 1.143 4.030 -0.2641 -0.1137 1.4904 12473TIP3 H293994 2.158 1.005 4.082 -1.0843 -0.0949 1.0506 12474TIP3 OH293995 2.369 0.551 0.947 0.1449 0.5271 0.0038 12474TIP3 H193996 2.408 0.494 0.880 -0.9855 0.6090 -0.7558 12474TIP3 H293997 2.345 0.492 1.017 0.1123 0.2460 -0.2421 12475TIP3 OH293998 1.945 3.286 3.514 0.1403 0.0315 0.2414 12475TIP3 H193999 2.009 3.217 3.499 0.1634 0.3305 -1.2142 12475TIP3 H294000 1.994 3.354 3.561 1.4847 1.0625 -2.4593 12476TIP3 OH294001 3.412 2.922 11.395 0.3116 -0.0297 0.1117 12476TIP3 H194002 3.469 2.922 11.318 -2.7526 1.3485 -2.3944 12476TIP3 H294003 3.382 2.831 11.403 1.1300 -0.3075 0.0591 12477TIP3 OH294004 3.597 7.204 0.336 0.5121 0.1173 -0.0344 12477TIP3 H194005 3.658 7.130 0.339 0.2639 -0.0706 0.3551 12477TIP3 H294006 3.635 7.263 0.270 0.8837 -0.2003 -0.1096 12478TIP3 OH294007 6.434 6.654 11.528 -0.1265 0.0876 -0.3591 12478TIP3 H194008 6.459 6.671 11.437 -0.2431 0.2134 -0.3678 12478TIP3 H294009 6.516 6.656 11.577 -0.0691 0.0647 -0.4549 12479TIP3 OH294010 4.838 9.383 9.519 -0.5181 0.9155 0.3864 12479TIP3 H194011 4.871 9.472 9.504 -0.0058 0.7775 0.6658 12479TIP3 H294012 4.785 9.364 9.441 -1.3270 1.7723 0.7088 12480TIP3 OH294013 8.803 1.927 11.457 0.3553 0.8158 -0.6161 12480TIP3 H194014 8.830 1.936 11.366 1.0861 0.7699 -0.4079 12480TIP3 H294015 8.709 1.945 11.456 -0.4514 -2.7176 -1.9313 12481TIP3 OH294016 11.342 6.729 12.888 -0.0036 0.8890 -0.2836 12481TIP3 H194017 11.271 6.691 12.939 0.5087 2.6054 1.8191 12481TIP3 H294018 11.415 6.668 12.898 -0.3781 0.4379 -0.2876 12482TIP3 OH294019 11.410 0.362 2.738 -0.5063 -0.3586 -0.2217 12482TIP3 H194020 11.329 0.314 2.717 0.2752 -1.9854 0.2839 12482TIP3 H294021 11.473 0.332 2.673 0.0779 -0.2570 0.2867 12483TIP3 OH294022 9.576 9.179 10.897 -0.6292 -0.2984 -0.7946 12483TIP3 H194023 9.608 9.140 10.815 0.9893 0.6266 -0.6499 12483TIP3 H294024 9.637 9.147 10.964 -1.9414 -1.0439 0.0679 12484TIP3 OH294025 2.337 3.056 0.609 -0.3320 -0.0978 0.2020 12484TIP3 H194026 2.408 3.002 0.644 0.3057 -0.4345 -1.4831 12484TIP3 H294027 2.377 3.142 0.594 -0.4811 -0.0663 -0.0283 12485TIP3 OH294028 2.925 11.458 0.729 0.5988 0.1429 -0.9195 12485TIP3 H194029 3.003 11.505 0.699 0.0536 0.4140 -1.9841 12485TIP3 H294030 2.927 11.375 0.681 0.1468 0.2297 -1.0976 12486TIP3 OH294031 8.457 0.016 12.647 0.3054 -0.5318 0.5268 12486TIP3 H194032 8.538 -0.031 12.623 -0.9666 -1.5007 -2.4238 12486TIP3 H294033 8.480 0.108 12.642 1.9276 -0.7354 2.7671 12487TIP3 OH294034 9.527 0.509 9.418 -0.5115 -0.0514 0.0539 12487TIP3 H194035 9.554 0.448 9.487 -1.3871 0.4654 0.8949 12487TIP3 H294036 9.576 0.589 9.436 0.2690 -0.3344 -0.7532 12488TIP3 OH294037 8.063 11.823 11.615 0.1113 -0.4325 0.1153 12488TIP3 H194038 7.987 11.867 11.576 0.1922 1.7594 2.1894 12488TIP3 H294039 8.024 11.752 11.666 -0.1427 -1.9699 -2.0736 12489TIP3 OH294040 8.576 11.498 9.298 0.2428 0.6342 -0.0594 12489TIP3 H194041 8.661 11.512 9.258 0.6636 -0.6481 0.3147 12489TIP3 H294042 8.518 11.475 9.226 0.1335 1.7721 -0.3482 12490TIP3 OH294043 1.200 6.811 11.007 -0.0798 0.0529 0.1657 12490TIP3 H194044 1.222 6.719 10.993 0.8038 0.3137 -0.2184 12490TIP3 H294045 1.190 6.819 11.102 0.3554 -0.3240 0.2467 12491TIP3 OH294046 6.357 6.937 11.353 -0.3620 0.2991 0.4507 12491TIP3 H194047 6.319 7.012 11.398 -0.7131 0.8759 -0.7612 12491TIP3 H294048 6.283 6.894 11.310 -0.2864 -1.1868 1.6879 12492TIP3 OH294049 3.450 10.781 10.381 0.7757 -0.0438 -0.0646 12492TIP3 H194050 3.363 10.763 10.345 0.5089 -0.1623 0.6033 12492TIP3 H294051 3.494 10.833 10.314 -0.5957 1.8800 0.4436 12493TIP3 OH294052 3.274 5.263 3.020 0.2651 -0.7765 0.2167 12493TIP3 H194053 3.336 5.200 2.983 0.3578 0.3718 -1.7064 12493TIP3 H294054 3.251 5.226 3.106 2.8599 -1.7087 0.6144 12494TIP3 OH294055 9.443 11.432 4.245 1.0494 0.4046 0.2918 12494TIP3 H194056 9.371 11.467 4.298 0.9804 0.9292 -0.1350 12494TIP3 H294057 9.522 11.472 4.282 1.2108 -0.7361 1.2255 12495TIP3 OH294058 7.594 4.610 2.871 0.3200 0.1844 0.5941 12495TIP3 H194059 7.530 4.605 2.800 0.5923 -1.1050 0.4267 12495TIP3 H294060 7.562 4.682 2.926 -0.4339 0.5542 -0.2956 12496TIP3 OH294061 3.893 11.247 12.439 0.5315 -0.0856 -0.1596 12496TIP3 H194062 3.860 11.335 12.424 -1.0628 -0.8816 -1.7465 12496TIP3 H294063 3.816 11.191 12.428 1.7914 -1.7919 -0.6706 12497TIP3 OH294064 8.103 4.935 4.104 0.2008 -0.1544 0.1321 12497TIP3 H194065 8.120 4.868 4.170 -0.7124 0.1352 0.6871 12497TIP3 H294066 8.045 4.998 4.148 -0.1560 0.2278 -0.8398 12498TIP3 OH294067 7.683 6.514 2.599 0.6501 -0.2781 -0.2846 12498TIP3 H194068 7.660 6.493 2.508 -0.3900 1.8250 -0.5760 12498TIP3 H294069 7.599 6.510 2.646 0.5777 1.7208 -0.1309 12499TIP3 OH294070 4.686 7.463 10.015 -0.7165 -0.2225 -0.1485 12499TIP3 H194071 4.610 7.496 10.063 0.2244 -0.1041 1.3347 12499TIP3 H294072 4.713 7.536 9.960 -1.7450 -0.3142 -0.7945 12500TIP3 OH294073 3.392 4.365 1.059 0.3068 0.0893 -0.1108 12500TIP3 H194074 3.331 4.423 1.105 1.8442 1.7548 -0.0602 12500TIP3 H294075 3.391 4.285 1.111 0.5670 1.2434 1.8121 12501TIP3 OH294076 8.857 5.587 3.000 -0.2656 0.1955 -0.1912 12501TIP3 H194077 8.890 5.637 3.074 1.4666 1.2348 -1.5843 12501TIP3 H294078 8.783 5.537 3.035 -0.2671 1.5773 1.9130 12502TIP3 OH294079 6.189 7.465 10.541 0.4144 -0.1031 -0.6470 12502TIP3 H194080 6.143 7.479 10.458 -0.1025 3.2245 0.0495 12502TIP3 H294081 6.261 7.529 10.539 2.7581 -2.5413 -0.0485 12503TIP3 OH294082 7.872 5.550 1.564 0.3603 0.5145 0.9174 12503TIP3 H194083 7.832 5.637 1.568 0.8811 0.7289 1.8592 12503TIP3 H294084 7.963 5.566 1.538 0.6164 0.3187 1.6572 12504TIP3 OH294085 3.312 1.554 8.625 -0.0156 -0.1598 0.4096 12504TIP3 H194086 3.298 1.461 8.608 -0.6487 0.2342 -1.4978 12504TIP3 H294087 3.349 1.587 8.544 -2.2747 1.7381 0.0418 12505TIP3 OH294088 7.820 6.076 0.716 0.3090 -0.3674 -0.0497 12505TIP3 H194089 7.776 6.154 0.682 0.9861 -0.2643 -0.7098 12505TIP3 H294090 7.908 6.080 0.679 -0.3782 -2.8096 -2.3265 12506TIP3 OH294091 8.154 10.078 1.027 -0.1567 -0.2067 0.0794 12506TIP3 H194092 8.064 10.089 0.995 -0.7520 0.8049 1.9379 12506TIP3 H294093 8.203 10.149 0.986 -0.7433 0.6410 0.8089 12507TIP3 OH294094 5.539 10.935 4.441 0.1338 0.4840 -0.3298 12507TIP3 H194095 5.476 10.954 4.510 -0.7599 -0.5615 -0.8127 12507TIP3 H294096 5.598 11.010 4.439 -1.1609 1.5392 0.0777 12508TIP3 OH294097 8.393 4.055 1.795 0.3287 -0.3764 0.4644 12508TIP3 H194098 8.480 4.058 1.755 0.6325 1.0530 1.1626 12508TIP3 H294099 8.380 4.143 1.832 -1.5132 -0.4843 0.1841 12509TIP3 OH294100 3.059 0.782 10.635 -0.3377 -0.1945 0.9152 12509TIP3 H194101 2.978 0.793 10.584 0.0202 -1.7126 -0.0558 12509TIP3 H294102 3.035 0.722 10.706 -0.0925 -0.5889 0.6692 12510TIP3 OH294103 6.607 0.963 11.044 -0.3182 0.1410 0.5786 12510TIP3 H194104 6.596 1.054 11.071 -0.6484 0.1827 0.3032 12510TIP3 H294105 6.617 0.967 10.949 -2.2970 -0.2685 0.3081 12511TIP3 OH294106 11.174 10.713 9.001 0.0124 0.3077 -0.0761 12511TIP3 H194107 11.191 10.633 8.951 -1.0585 -0.3660 0.6079 12511TIP3 H294108 11.196 10.784 8.940 -1.6141 -0.4767 -1.6721 12512TIP3 OH294109 11.069 6.729 12.983 -0.0577 -0.1870 0.1830 12512TIP3 H194110 11.045 6.796 13.047 -0.6369 -0.3828 0.1761 12512TIP3 H294111 11.025 6.757 12.902 1.3237 0.5043 -0.3725 12513TIP3 OH294112 0.698 10.062 3.169 0.0554 0.4409 0.9323 12513TIP3 H194113 0.664 9.998 3.106 0.0603 -0.5113 1.8840 12513TIP3 H294114 0.710 10.142 3.117 -0.7722 -0.0694 -0.0824 12514TIP3 OH294115 3.394 8.520 1.243 -0.1473 0.0799 0.6096 12514TIP3 H194116 3.459 8.590 1.244 -1.4350 1.3522 -0.5636 12514TIP3 H294117 3.330 8.545 1.310 -1.3801 0.8564 -0.7922 12515TIP3 OH294118 4.515 0.459 3.520 -0.6011 0.3264 -0.3471 12515TIP3 H194119 4.479 0.451 3.609 -1.6499 -0.2040 -0.8099 12515TIP3 H294120 4.519 0.369 3.488 2.0804 0.2360 0.0153 12516TIP3 OH294121 6.914 7.656 11.303 -0.4642 -0.0448 -0.8011 12516TIP3 H194122 6.968 7.584 11.336 0.9487 0.9467 -0.8711 12516TIP3 H294123 6.824 7.622 11.308 0.1204 -1.6436 -0.4363 12517TIP3 OH294124 8.923 1.759 0.694 -0.0724 -0.4774 0.7246 12517TIP3 H194125 8.956 1.789 0.779 -0.6699 0.3875 0.6592 12517TIP3 H294126 8.919 1.838 0.640 1.5274 -1.2031 -0.5434 12518TIP3 OH294127 9.152 11.494 3.064 0.2619 0.2295 0.3600 12518TIP3 H194128 9.235 11.531 3.096 -0.0109 0.5598 0.6923 12518TIP3 H294129 9.093 11.498 3.140 -0.3558 0.9111 -0.1435 12519TIP3 OH294130 10.103 9.714 2.807 -0.0758 0.1054 -0.0558 12519TIP3 H194131 10.143 9.720 2.721 -1.3157 1.1233 -0.5893 12519TIP3 H294132 10.133 9.630 2.842 0.9128 -0.0431 -1.2243 12520TIP3 OH294133 5.885 6.991 0.313 0.2116 0.0560 0.3740 12520TIP3 H194134 5.889 7.063 0.250 -0.9225 0.9267 1.2353 12520TIP3 H294135 5.856 7.033 0.394 1.4250 -1.0708 1.4302 12521TIP3 OH294136 2.544 1.407 12.773 0.3754 0.2565 0.0113 12521TIP3 H194137 2.528 1.501 12.774 0.8350 0.3547 -0.8168 12521TIP3 H294138 2.598 1.390 12.849 1.7420 0.9442 -0.7826 12522TIP3 OH294139 11.287 3.507 9.319 -0.2698 0.1611 -0.3725 12522TIP3 H194140 11.243 3.487 9.237 0.4390 -0.9544 -0.4996 12522TIP3 H294141 11.275 3.429 9.373 -1.4302 1.1720 0.9293 12523TIP3 OH294142 2.145 5.305 7.891 -0.4550 -0.2032 0.2561 12523TIP3 H194143 2.232 5.266 7.879 -0.5819 -0.3305 -0.2495 12523TIP3 H294144 2.155 5.395 7.860 -0.1581 0.1890 1.4341 12524TIP3 OH294145 3.072 7.939 9.829 -0.0582 0.3380 0.4771 12524TIP3 H194146 3.073 7.992 9.909 0.3235 -0.4682 1.0142 12524TIP3 H294147 3.164 7.918 9.813 -0.0090 1.3200 -0.7551 12525TIP3 OH294148 0.513 5.294 3.814 0.2621 0.5502 0.6053 12525TIP3 H194149 0.598 5.293 3.770 -0.6995 -0.8459 -1.3711 12525TIP3 H294150 0.531 5.264 3.902 1.8947 0.9042 0.4263 12526TIP3 OH294151 8.931 5.403 11.837 -0.1209 -0.4877 -0.3644 12526TIP3 H194152 9.018 5.389 11.800 -0.0713 -0.5018 -0.2426 12526TIP3 H294153 8.934 5.492 11.873 0.4614 -1.1424 1.3280 12527TIP3 OH294154 4.781 3.020 10.039 0.2568 -0.6383 0.3198 12527TIP3 H194155 4.698 2.984 10.069 -0.9459 -0.1980 -2.1804 12527TIP3 H294156 4.830 2.945 10.006 0.7596 -0.8593 1.5313 12528TIP3 OH294157 11.230 11.863 10.396 0.0516 -0.0021 0.4632 12528TIP3 H194158 11.301 11.882 10.458 -0.4391 0.1357 0.9876 12528TIP3 H294159 11.267 11.883 10.310 -0.0183 2.0980 0.8698 12529TIP3 OH294160 8.020 0.805 12.300 0.2198 0.0075 -0.3359 12529TIP3 H194161 8.108 0.831 12.327 0.1864 -0.9486 0.7904 12529TIP3 H294162 8.015 0.712 12.322 -0.6018 -0.3012 -1.6923 12530TIP3 OH294163 5.419 3.090 12.698 0.5282 0.7898 0.8324 12530TIP3 H194164 5.332 3.128 12.695 0.2394 0.1193 -1.0016 12530TIP3 H294165 5.411 3.016 12.758 0.3215 1.7567 2.0358 12531TIP3 OH294166 11.833 5.309 3.558 0.0816 0.1428 -0.3199 12531TIP3 H194167 11.783 5.333 3.480 0.2263 -1.3654 -0.9095 12531TIP3 H294168 11.923 5.332 3.538 -0.1013 1.3148 0.0932 12532TIP3 OH294169 10.650 11.795 9.787 0.5054 -0.2703 -0.2612 12532TIP3 H194170 10.559 11.812 9.810 0.3011 -1.0142 -0.5058 12532TIP3 H294171 10.671 11.712 9.831 0.7618 -0.6003 -0.9890 12533TIP3 OH294172 7.860 5.389 11.344 -0.7799 -0.0576 -0.1069 12533TIP3 H194173 7.831 5.466 11.393 -0.2831 -0.0642 0.2025 12533TIP3 H294174 7.804 5.388 11.266 -1.0123 0.4289 0.0497 12534TIP3 OH294175 8.889 2.019 2.238 -0.5338 -0.2218 0.0890 12534TIP3 H194176 8.960 2.054 2.291 -0.7543 0.7640 -0.2400 12534TIP3 H294177 8.813 2.072 2.263 -1.6437 -2.4072 1.7841 12535TIP3 OH294178 8.198 2.532 12.052 -0.0538 -0.0006 0.5634 12535TIP3 H194179 8.252 2.557 11.977 -3.9501 1.5872 -2.0990 12535TIP3 H294180 8.190 2.613 12.103 -0.4212 -0.0053 0.5182 12536TIP3 OH294181 9.127 5.355 9.513 -0.3777 -0.4013 -0.0855 12536TIP3 H194182 9.049 5.383 9.466 0.0136 0.4979 -0.2294 12536TIP3 H294183 9.109 5.376 9.605 -0.1222 0.2873 -0.1810 12537TIP3 OH294184 6.744 2.741 1.828 -0.7903 0.1847 0.1156 12537TIP3 H194185 6.778 2.726 1.916 -1.0583 -0.5313 0.1012 12537TIP3 H294186 6.788 2.676 1.773 1.5188 2.3937 -0.8405 12538TIP3 OH294187 4.235 2.421 1.652 -0.4762 0.1222 0.3370 12538TIP3 H194188 4.257 2.338 1.610 -2.0200 -0.2988 0.2788 12538TIP3 H294189 4.319 2.466 1.663 0.2844 -1.0384 -0.4773 12539TIP3 OH294190 6.924 7.881 3.607 0.0312 0.1210 -0.5693 12539TIP3 H194191 6.962 7.969 3.603 0.8238 -0.1995 -0.2181 12539TIP3 H294192 6.903 7.860 3.516 -1.0955 1.0560 -0.5612 12540TIP3 OH294193 4.818 8.957 9.804 0.7767 -0.2341 -0.2170 12540TIP3 H194194 4.804 9.030 9.865 0.2005 -0.5267 0.0102 12540TIP3 H294195 4.913 8.952 9.794 0.8508 0.1554 0.2483 12541TIP3 OH294196 9.136 9.540 9.459 -0.2942 0.2473 0.6068 12541TIP3 H194197 9.155 9.633 9.472 -1.3976 0.5076 0.4876 12541TIP3 H294198 9.151 9.500 9.544 -0.6094 0.6893 0.8760 12542TIP3 OH294199 3.613 10.599 9.922 0.3221 0.5054 0.3687 12542TIP3 H194200 3.602 10.693 9.933 -0.4808 0.3439 0.9453 12542TIP3 H294201 3.630 10.566 10.010 -0.2296 0.0009 0.2899 12543TIP3 OH294202 3.882 8.911 12.231 0.3414 0.3679 0.0497 12543TIP3 H194203 3.882 8.841 12.165 -1.6203 0.3140 0.0311 12543TIP3 H294204 3.910 8.869 12.312 0.8934 -0.0240 -0.3428 12544TIP3 OH294205 3.213 1.117 4.110 -0.3272 -0.0719 0.0921 12544TIP3 H194206 3.278 1.185 4.094 0.9225 -1.5538 -1.4307 12544TIP3 H294207 3.245 1.071 4.188 -0.2700 0.0488 0.1391 12545TIP3 OH294208 7.788 5.673 1.947 -0.1474 0.0804 -0.6531 12545TIP3 H194209 7.874 5.644 1.917 -0.3560 -0.4468 -0.7434 12545TIP3 H294210 7.731 5.598 1.933 -0.2136 -0.2573 1.2230 12546TIP3 OH294211 6.249 4.933 9.138 0.2541 0.1527 -0.2901 12546TIP3 H194212 6.158 4.957 9.158 0.0739 0.0714 -0.9726 12546TIP3 H294213 6.297 5.016 9.140 -0.0172 0.3266 -0.8407 12547TIP3 OH294214 6.515 6.591 3.750 -0.5111 0.0797 -0.7781 12547TIP3 H194215 6.502 6.524 3.683 3.0920 -2.0790 0.4093 12547TIP3 H294216 6.531 6.672 3.701 0.4577 -1.0975 -2.5050 12548TIP3 OH294217 1.339 6.630 4.269 0.0180 -0.2000 -0.1274 12548TIP3 H194218 1.281 6.612 4.344 0.7630 -1.7441 0.1232 12548TIP3 H294219 1.427 6.630 4.307 0.2571 1.5106 -0.6074 12549TIP3 OH294220 4.023 6.045 10.614 0.3135 0.2841 -0.4471 12549TIP3 H194221 4.000 6.019 10.703 -1.3803 -0.1469 -0.9752 12549TIP3 H294222 4.095 6.107 10.625 1.4353 -1.2185 1.0858 12550TIP3 OH294223 8.469 10.941 11.872 -0.1792 0.0536 0.4144 12550TIP3 H194224 8.389 10.923 11.920 -1.0143 -1.0200 -1.2614 12550TIP3 H294225 8.438 10.976 11.788 0.9835 -1.7488 -0.8385 12551TIP3 OH294226 1.303 11.703 12.771 -0.1341 0.1868 -0.1786 12551TIP3 H194227 1.281 11.611 12.788 0.9413 -0.3551 -1.5480 12551TIP3 H294228 1.365 11.700 12.698 1.0538 1.9109 0.6851 12552TIP3 OH294229 0.500 11.604 2.655 -0.1847 0.3097 -0.2250 12552TIP3 H194230 0.466 11.620 2.568 -0.3507 -3.9503 -1.1368 12552TIP3 H294231 0.423 11.588 2.709 0.0288 0.5017 0.1444 12553TIP3 OH294232 11.846 4.718 0.260 0.0721 0.4747 -0.5702 12553TIP3 H194233 11.903 4.643 0.278 -0.7345 -0.1083 -0.3761 12553TIP3 H294234 11.758 4.680 0.256 -0.2704 1.3121 -1.1547 12554TIP3 OH294235 9.760 7.363 9.743 -0.3003 -0.0884 -0.4584 12554TIP3 H194236 9.669 7.390 9.756 -0.2151 -0.4158 1.0169 12554TIP3 H294237 9.805 7.443 9.717 -0.9425 0.1425 -0.9009 12555TIP3 OH294238 9.811 2.432 10.382 -0.3578 -0.2058 -0.3972 12555TIP3 H194239 9.874 2.451 10.451 1.2869 -1.1133 -1.5713 12555TIP3 H294240 9.728 2.463 10.416 0.8810 2.1304 0.7802 12556TIP3 OH294241 10.493 6.090 11.126 0.3911 0.0179 0.5340 12556TIP3 H194242 10.506 6.087 11.221 -0.2855 0.7094 0.6560 12556TIP3 H294243 10.540 6.013 11.093 1.1540 0.1183 1.3619 12557TIP3 OH294244 1.987 9.813 10.491 0.5106 -0.1351 0.4292 12557TIP3 H194245 2.022 9.762 10.419 0.0670 -0.8697 0.7211 12557TIP3 H294246 2.059 9.822 10.553 0.8652 0.4232 -0.0544 12558TIP3 OH294247 2.756 3.841 3.314 -0.3533 -0.3310 0.5094 12558TIP3 H194248 2.783 3.828 3.223 -1.1384 1.8509 -0.1126 12558TIP3 H294249 2.814 3.785 3.365 -0.3092 -2.1034 -1.3623 12559TIP3 OH294250 2.365 8.367 8.984 0.9361 0.1361 0.2927 12559TIP3 H194251 2.322 8.416 8.915 -0.8320 -0.5238 0.8649 12559TIP3 H294252 2.458 8.380 8.969 0.6131 -0.1050 -2.2902 12560TIP3 OH294253 5.091 0.081 12.680 0.1875 -0.0120 0.0058 12560TIP3 H194254 5.126 0.003 12.637 -0.0823 0.5847 -1.3577 12560TIP3 H294255 5.106 0.066 12.773 1.2323 -1.1523 -0.3198 12561TIP3 OH294256 7.767 7.113 4.813 -0.1953 0.3802 0.6242 12561TIP3 H194257 7.766 7.024 4.849 -0.9868 0.0581 -0.1433 12561TIP3 H294258 7.717 7.165 4.876 0.2519 0.2793 1.0654 12562TIP3 OH294259 1.624 6.883 1.185 0.3471 -0.2530 -0.4710 12562TIP3 H194260 1.623 6.952 1.251 4.0274 -0.1693 -0.3282 12562TIP3 H294261 1.656 6.805 1.231 1.3453 -0.6306 -1.7349 12563TIP3 OH294262 1.147 11.289 4.057 -0.6046 0.0183 0.0433 12563TIP3 H194263 1.110 11.251 4.137 -1.1197 1.4524 0.5170 12563TIP3 H294264 1.228 11.240 4.043 -1.2681 -1.2897 0.5596 12564TIP3 OH294265 1.520 3.703 1.075 -0.0941 -0.0333 -0.6133 12564TIP3 H194266 1.567 3.783 1.100 -1.1365 0.0092 1.4474 12564TIP3 H294267 1.566 3.633 1.121 -2.1522 0.0612 1.8252 12565TIP3 OH294268 3.349 5.983 4.198 -0.1795 -0.1002 0.1849 12565TIP3 H194269 3.361 6.021 4.285 0.9897 -0.5213 0.2293 12565TIP3 H294270 3.281 5.916 4.210 0.6435 -0.8184 0.9953 12566TIP3 OH294271 1.921 10.081 12.586 0.2492 0.5911 -0.2349 12566TIP3 H194272 1.907 10.122 12.672 -1.4448 0.8765 -0.6099 12566TIP3 H294273 1.841 10.030 12.570 1.1888 -0.6909 -0.9798 12567TIP3 OH294274 5.910 3.127 1.435 0.0875 -0.0915 0.0063 12567TIP3 H194275 5.938 3.041 1.468 0.9463 0.6586 1.3268 12567TIP3 H294276 5.972 3.189 1.473 0.2829 1.0160 -1.9555 12568TIP3 OH294277 7.730 3.574 0.782 0.2180 0.6551 0.7573 12568TIP3 H194278 7.760 3.573 0.873 1.0188 1.3621 0.5144 12568TIP3 H294279 7.748 3.663 0.752 0.2620 0.3335 -0.1923 12569TIP3 OH294280 6.654 1.931 3.545 -0.1896 -0.1220 0.1817 12569TIP3 H194281 6.745 1.908 3.565 0.0635 -0.7546 -1.5148 12569TIP3 H294282 6.658 1.969 3.457 -1.7506 -1.6947 -0.6377 12570TIP3 OH294283 1.424 2.050 10.889 0.1193 -0.2879 -0.2925 12570TIP3 H194284 1.370 1.987 10.842 1.5641 -1.3049 -0.6507 12570TIP3 H294285 1.394 2.135 10.857 0.8650 -0.9172 -2.9108 12571TIP3 OH294286 8.342 1.150 9.636 0.7862 0.8997 -0.3577 12571TIP3 H194287 8.404 1.081 9.659 0.7337 0.7307 -0.7208 12571TIP3 H294288 8.393 1.231 9.640 0.8254 0.8554 0.1608 12572TIP3 OH294289 8.251 5.950 9.105 -0.0270 -0.3221 -0.1928 12572TIP3 H194290 8.173 5.901 9.079 0.2750 -0.5692 -0.6483 12572TIP3 H294291 8.323 5.904 9.062 0.3583 -0.0302 0.1350 12573TIP3 OH294292 10.195 2.470 9.047 -0.1279 -0.4336 0.1860 12573TIP3 H194293 10.184 2.432 9.134 -1.1530 -1.3732 -0.3311 12573TIP3 H294294 10.137 2.547 9.047 0.9603 0.4195 0.7912 12574TIP3 OH294295 0.474 3.137 10.559 -0.0978 0.4590 -0.2205 12574TIP3 H194296 0.472 3.064 10.621 -0.3975 0.5102 -0.1641 12574TIP3 H294297 0.402 3.194 10.587 0.1516 0.7915 -0.2448 12575TIP3 OH294298 2.410 7.025 2.878 0.4007 0.0055 0.2465 12575TIP3 H194299 2.348 7.058 2.943 0.6373 -0.3542 0.6582 12575TIP3 H294300 2.480 6.985 2.930 -0.3930 -2.1153 -0.2304 12576TIP3 OH294301 5.626 5.563 9.886 -0.2482 -0.2253 -0.4750 12576TIP3 H194302 5.659 5.615 9.959 -0.7758 -1.7358 0.9019 12576TIP3 H294303 5.637 5.620 9.810 1.5880 0.8968 0.5421 12577TIP3 OH294304 10.972 0.466 2.475 0.6318 0.1455 -0.5531 12577TIP3 H194305 10.933 0.379 2.471 -0.1599 0.4338 0.5418 12577TIP3 H294306 11.042 0.464 2.410 2.0568 -2.0031 0.9467 12578TIP3 OH294307 0.397 4.326 0.958 0.5968 0.3239 0.0097 12578TIP3 H194308 0.390 4.308 1.052 1.4374 0.7147 0.1519 12578TIP3 H294309 0.480 4.373 0.948 0.6387 0.0687 -0.9639 12579TIP3 OH294310 10.087 3.025 1.496 -0.1591 0.5889 -0.3580 12579TIP3 H194311 10.167 2.983 1.462 -0.9826 -1.4339 0.0635 12579TIP3 H294312 10.096 3.018 1.591 -0.2644 1.5426 -0.2679 12580TIP3 OH294313 6.181 4.969 11.695 0.5003 0.5020 -0.4320 12580TIP3 H194314 6.216 5.020 11.767 0.2343 -0.2404 0.2430 12580TIP3 H294315 6.244 4.898 11.682 -0.6655 -0.8179 0.7625 12581TIP3 OH294316 3.213 6.203 4.123 0.3204 0.7128 -0.3440 12581TIP3 H194317 3.270 6.138 4.165 -2.2537 -0.2043 2.0890 12581TIP3 H294318 3.173 6.250 4.196 -4.3371 -0.8304 -1.5565 12582TIP3 OH294319 10.452 6.258 1.114 -0.1785 0.0002 -0.2085 12582TIP3 H194320 10.528 6.315 1.124 -0.2998 0.1154 0.0700 12582TIP3 H294321 10.425 6.238 1.203 -1.6297 1.5142 -0.2496 12583TIP3 OH294322 6.741 6.099 0.275 -0.4835 0.3652 0.1154 12583TIP3 H194323 6.759 6.019 0.325 -1.3667 -0.0046 -0.1402 12583TIP3 H294324 6.713 6.067 0.189 -0.3603 0.9661 -0.1546 12584TIP3 OH294325 5.778 10.000 10.587 -0.2892 -0.5783 0.3787 12584TIP3 H194326 5.843 10.030 10.650 -1.3858 1.8992 0.4443 12584TIP3 H294327 5.740 10.080 10.551 -2.2042 -1.9190 -0.7930 12585TIP3 OH294328 6.190 9.413 0.181 -0.3643 0.1463 -0.2686 12585TIP3 H194329 6.176 9.348 0.250 2.9322 -0.6792 -0.2273 12585TIP3 H294330 6.152 9.373 0.103 -2.2272 0.1554 0.5774 12586TIP3 OH294331 7.640 5.011 12.171 -0.2251 -0.5464 -0.4060 12586TIP3 H194332 7.653 4.936 12.229 2.1189 -1.0727 -1.4676 12586TIP3 H294333 7.726 5.026 12.132 -0.5554 2.8283 -0.1540 12587TIP3 OH294334 6.436 1.131 2.612 0.4529 -0.2047 -0.1776 12587TIP3 H194335 6.405 1.187 2.541 0.8938 -0.2782 -0.4315 12587TIP3 H294336 6.483 1.060 2.568 -2.3456 -2.3046 -0.0643 12588TIP3 OH294337 5.876 4.456 3.951 -0.2293 0.1565 -0.2326 12588TIP3 H194338 5.959 4.494 3.922 0.6163 -1.1737 0.3325 12588TIP3 H294339 5.876 4.367 3.914 -1.8746 0.4667 -1.0520 12589TIP3 OH294340 10.932 9.975 11.653 0.2836 0.1834 0.4188 12589TIP3 H194341 10.916 9.933 11.569 0.5583 -1.2237 1.0388 12589TIP3 H294342 10.944 10.067 11.632 0.6647 -0.1923 -1.1123 12590TIP3 OH294343 2.291 5.656 10.757 0.0859 -0.1161 -0.4068 12590TIP3 H194344 2.239 5.577 10.747 0.1800 -0.6105 2.2685 12590TIP3 H294345 2.328 5.650 10.845 0.7763 2.5176 -0.4148 12591TIP3 OH294346 3.802 5.901 8.730 -0.0360 -0.8962 0.2075 12591TIP3 H194347 3.782 5.872 8.641 -1.2600 -1.9766 0.8015 12591TIP3 H294348 3.893 5.877 8.744 0.1497 -0.7685 -0.7246 12592TIP3 OH294349 7.583 2.395 12.502 -0.5347 0.1378 -0.3178 12592TIP3 H194350 7.666 2.433 12.471 -1.4095 1.8320 -0.7179 12592TIP3 H294351 7.516 2.454 12.468 -1.8514 -0.6259 0.8588 12593TIP3 OH294352 7.334 10.776 11.147 0.1316 -0.2159 0.2137 12593TIP3 H194353 7.405 10.839 11.135 1.0456 -1.3762 -0.7591 12593TIP3 H294354 7.357 10.702 11.090 -0.1555 -2.0756 2.3567 12594TIP3 OH294355 0.075 5.288 12.841 0.1373 -0.2135 0.2857 12594TIP3 H194356 0.015 5.346 12.888 0.6814 0.2339 0.4427 12594TIP3 H294357 0.162 5.314 12.872 0.5584 0.4813 -1.4065 12595TIP3 OH294358 4.490 6.897 10.438 0.6751 0.6229 0.0967 12595TIP3 H194359 4.425 6.965 10.456 1.1823 1.4872 -1.1190 12595TIP3 H294360 4.503 6.902 10.343 2.2434 0.2408 0.2565 12596TIP3 OH294361 10.408 8.240 0.876 -0.2250 0.4027 0.8282 12596TIP3 H194362 10.485 8.195 0.841 -1.0795 -0.2889 -0.2167 12596TIP3 H294363 10.353 8.256 0.799 -0.9858 1.1708 1.5146 12597TIP3 OH294364 7.749 0.751 9.536 0.3315 -0.3242 0.4640 12597TIP3 H194365 7.839 0.719 9.537 0.7299 0.7351 0.2617 12597TIP3 H294366 7.750 0.824 9.474 -1.0335 -1.2861 -0.7476 12598TIP3 OH294367 6.785 9.692 11.489 0.0485 -0.3221 0.1559 12598TIP3 H194368 6.753 9.639 11.562 -0.9603 0.9690 0.7168 12598TIP3 H294369 6.872 9.659 11.470 -0.0932 -1.3746 1.2556 12599TIP3 OH294370 10.125 4.223 8.041 -1.0795 0.1952 0.0396 12599TIP3 H194371 10.178 4.297 8.071 -0.5650 0.0163 -0.3993 12599TIP3 H294372 10.169 4.193 7.961 -2.1807 0.4019 -0.6572 12600TIP3 OH294373 4.905 1.295 2.824 -0.1183 0.1857 0.0970 12600TIP3 H194374 4.998 1.281 2.804 0.8079 2.0674 2.5739 12600TIP3 H294375 4.869 1.332 2.744 1.5678 0.5457 -0.5444 12601TIP3 OH294376 5.690 8.355 4.077 -0.1424 0.2937 -0.3102 12601TIP3 H194377 5.744 8.383 4.003 0.3476 0.8266 0.2450 12601TIP3 H294378 5.747 8.300 4.130 -0.6655 -0.5639 -0.6208 12602TIP3 OH294379 10.417 8.533 9.172 -0.4570 -0.2325 0.2820 12602TIP3 H194380 10.461 8.616 9.154 -0.5986 -0.2111 0.0327 12602TIP3 H294381 10.400 8.535 9.266 0.7797 -0.5814 0.5357 12603TIP3 OH294382 6.392 3.051 9.092 0.2984 0.4786 -0.0465 12603TIP3 H194383 6.443 3.119 9.048 0.0123 -0.3421 -1.6986 12603TIP3 H294384 6.319 3.034 9.034 -1.7028 1.3067 2.0775 12604TIP3 OH294385 0.181 2.701 0.381 -0.4011 -0.2726 -0.0912 12604TIP3 H194386 0.090 2.676 0.399 -0.1045 -1.0764 0.3165 12604TIP3 H294387 0.185 2.794 0.405 -1.8157 0.5749 -2.7275 12605TIP3 OH294388 7.859 6.810 3.471 0.1634 -0.0472 0.2311 12605TIP3 H194389 7.883 6.763 3.391 -0.6660 -0.8672 0.4373 12605TIP3 H294390 7.893 6.754 3.542 2.0364 1.3054 0.4779 12606TIP3 OH294391 10.394 9.700 0.128 -0.0070 -0.1534 0.0634 12606TIP3 H194392 10.364 9.791 0.126 0.0815 -0.1352 -0.7748 12606TIP3 H294393 10.485 9.705 0.158 -0.2787 -0.0509 0.8884 12607TIP3 OH294394 4.773 5.232 9.307 -0.4138 -0.0882 -0.2500 12607TIP3 H194395 4.678 5.240 9.314 -0.4926 -1.6615 0.8057 12607TIP3 H294396 4.802 5.207 9.394 0.9027 -0.2689 -0.7211 12608TIP3 OH294397 2.983 4.701 8.068 -0.2221 0.3340 -0.2538 12608TIP3 H194398 2.952 4.719 8.157 1.0564 1.1830 0.0417 12608TIP3 H294399 2.936 4.622 8.042 0.0523 -0.4722 1.5348 12609TIP3 OH294400 9.748 7.417 11.568 0.0930 -0.0896 -0.1324 12609TIP3 H194401 9.664 7.432 11.612 0.2897 0.9838 -0.0972 12609TIP3 H294402 9.759 7.322 11.569 -1.1213 -0.2499 -0.1318 12610TIP3 OH294403 8.063 5.410 4.420 0.1996 -0.0854 0.1057 12610TIP3 H194404 7.986 5.371 4.460 0.9437 -0.1888 1.4864 12610TIP3 H294405 8.137 5.361 4.456 1.0486 1.4913 0.6114 12611TIP3 OH294406 3.273 2.119 3.122 -0.1436 -0.3316 -0.2242 12611TIP3 H194407 3.348 2.144 3.175 -1.4691 2.7772 0.4214 12611TIP3 H294408 3.241 2.038 3.162 3.5564 -2.6729 -1.4390 12612TIP3 OH294409 9.603 4.657 3.006 0.5119 0.3548 -0.3123 12612TIP3 H194410 9.560 4.687 2.926 -0.4071 0.0575 0.0662 12612TIP3 H294411 9.559 4.575 3.028 1.8320 -0.4022 -0.3746 12613TIP3 OH294412 2.172 5.985 12.024 0.1629 0.3471 -0.2733 12613TIP3 H194413 2.191 5.945 12.108 -0.7614 2.1642 0.8736 12613TIP3 H294414 2.095 5.938 11.991 0.9202 -0.7982 -0.4388 12614TIP3 OH294415 8.367 7.896 0.034 -0.3497 0.2143 0.0184 12614TIP3 H194416 8.419 7.907 0.113 -1.6873 1.0250 0.8338 12614TIP3 H294417 8.312 7.819 0.052 -0.7308 0.4622 -0.0741 12615TIP3 OH294418 2.903 4.941 12.287 -0.5602 0.1491 -0.0861 12615TIP3 H194419 2.929 5.008 12.224 -0.7125 -1.1223 -1.5711 12615TIP3 H294420 2.903 4.859 12.236 -1.0809 -0.8671 1.4773 12616TIP3 OH294421 1.685 0.180 9.053 -0.2298 -0.7819 -0.0457 12616TIP3 H194422 1.601 0.139 9.073 -0.7365 0.6230 0.8820 12616TIP3 H294423 1.689 0.256 9.111 0.7994 0.3020 -1.4465 12617TIP3 OH294424 1.847 9.666 10.008 0.1862 1.0287 -0.4495 12617TIP3 H194425 1.799 9.607 9.950 1.4667 0.4698 -0.9769 12617TIP3 H294426 1.812 9.753 9.989 0.5318 0.8524 -2.0375 12618TIP3 OH294427 6.903 5.142 8.098 0.1883 0.0971 -0.3531 12618TIP3 H194428 6.832 5.206 8.100 0.2675 0.1850 -0.3425 12618TIP3 H294429 6.862 5.061 8.067 -0.7441 -0.8292 2.8348 12619TIP3 OH294430 4.904 0.927 0.416 0.7540 -0.0066 -0.1916 12619TIP3 H194431 4.957 1.003 0.392 -1.6092 1.5157 -0.9819 12619TIP3 H294432 4.856 0.955 0.494 -0.3946 -0.5330 -0.6783 12620TIP3 OH294433 6.831 8.302 9.024 0.6605 -1.0990 0.0560 12620TIP3 H194434 6.849 8.376 8.967 1.6390 -1.2386 0.1601 12620TIP3 H294435 6.826 8.227 8.965 -0.1515 -0.9870 -0.0299 12621TIP3 OH294436 5.063 11.201 2.001 0.1224 -0.3303 -1.1685 12621TIP3 H194437 4.991 11.259 2.029 0.3625 -0.9165 0.8382 12621TIP3 H294438 5.073 11.218 1.907 -2.1751 0.2629 -1.3556 12622TIP3 OH294439 8.988 10.199 4.882 0.4661 0.4111 0.1332 12622TIP3 H194440 8.906 10.250 4.888 0.9439 1.3687 -0.9607 12622TIP3 H294441 9.050 10.249 4.934 0.5462 0.1104 0.3216 12623TIP3 OH294442 11.697 10.247 3.249 -0.0453 -0.1933 -0.5095 12623TIP3 H194443 11.717 10.273 3.160 -0.8331 -0.0862 -0.6601 12623TIP3 H294444 11.732 10.317 3.304 -0.1158 0.0483 -0.7760 12624TIP3 OH294445 1.780 4.557 4.327 -0.5736 0.3712 -0.1359 12624TIP3 H194446 1.730 4.550 4.409 -0.9409 -2.5019 -0.4849 12624TIP3 H294447 1.840 4.630 4.341 0.5582 -1.0506 3.3844 12625TIP3 OH294448 2.296 9.236 2.497 -0.4299 -0.6180 0.1819 12625TIP3 H194449 2.222 9.216 2.440 -0.4462 -1.8478 0.5978 12625TIP3 H294450 2.258 9.241 2.585 -0.0938 -0.8056 0.3410 12626TIP3 OH294451 6.571 7.622 3.622 0.7219 0.0102 0.2832 12626TIP3 H194452 6.654 7.652 3.658 1.1008 0.3259 -0.7925 12626TIP3 H294453 6.568 7.661 3.534 0.2689 -1.4136 -0.3738 12627TIP3 OH294454 1.905 1.233 3.045 0.3567 -0.1151 -0.2908 12627TIP3 H194455 1.865 1.315 3.073 -0.4986 -0.3573 -0.7620 12627TIP3 H294456 1.839 1.166 3.063 0.8309 -0.6331 -0.4167 12628TIP3 OH294457 8.032 11.397 10.185 -0.4071 -0.0008 -0.1972 12628TIP3 H194458 8.101 11.373 10.124 -0.0400 -0.5032 0.4071 12628TIP3 H294459 7.968 11.445 10.132 1.1322 1.8507 -0.4845 12629TIP3 OH294460 9.756 11.061 10.713 0.2891 0.2086 -0.0007 12629TIP3 H194461 9.774 11.131 10.651 -1.0031 1.9649 1.4717 12629TIP3 H294462 9.843 11.029 10.739 0.9673 1.8297 -0.1332 12630TIP3 OH294463 9.658 10.137 11.957 -0.5079 -0.6384 -0.2966 12630TIP3 H194464 9.750 10.140 11.932 -0.7500 0.0414 -1.1575 12630TIP3 H294465 9.640 10.044 11.969 0.2830 -0.7818 -0.1460 12631TIP3 OH294466 1.397 11.749 1.498 -0.0347 -0.6070 -0.0285 12631TIP3 H194467 1.370 11.833 1.460 0.7696 0.0154 0.7101 12631TIP3 H294468 1.315 11.709 1.528 -0.3363 0.4742 0.6866 12632TIP3 OH294469 4.575 7.128 12.507 -0.1946 -0.0871 0.7582 12632TIP3 H194470 4.579 7.204 12.449 1.2030 -0.4455 0.3568 12632TIP3 H294471 4.543 7.057 12.451 -0.4604 -0.0510 0.8619 12633TIP3 OH294472 8.746 1.947 12.607 -0.1713 0.8441 -0.8102 12633TIP3 H194473 8.777 1.993 12.528 -0.4048 2.1903 -0.1561 12633TIP3 H294474 8.809 1.972 12.675 0.2185 -0.5738 -0.6377 12634TIP3 OH294475 3.166 1.203 11.721 -0.1329 0.3292 0.3002 12634TIP3 H194476 3.222 1.253 11.780 -0.2280 1.2225 -0.3413 12634TIP3 H294477 3.159 1.258 11.642 1.5845 -1.6487 -1.3526 12635TIP3 OH294478 10.249 5.577 0.517 0.1376 -0.1322 0.2990 12635TIP3 H194479 10.249 5.493 0.563 -1.1894 -0.0533 0.4799 12635TIP3 H294480 10.193 5.633 0.569 -0.1476 0.4295 -0.5892 12636TIP3 OH294481 8.524 4.796 11.571 -0.2179 -0.2836 0.5872 12636TIP3 H194482 8.564 4.781 11.486 -0.7069 1.8084 -0.0696 12636TIP3 H294483 8.481 4.712 11.592 2.9352 -2.0652 0.5694 12637TIP3 OH294484 0.773 7.649 12.002 -0.3553 -0.6570 1.1531 12637TIP3 H194485 0.835 7.700 11.949 -1.6988 0.6893 0.8097 12637TIP3 H294486 0.764 7.700 12.083 -2.0030 -0.0918 0.6581 12638TIP3 OH294487 10.809 8.883 10.739 -0.1761 -0.5860 -0.0448 12638TIP3 H194488 10.876 8.816 10.752 0.6010 0.0826 -0.5109 12638TIP3 H294489 10.855 8.966 10.754 -1.4433 -0.1711 2.0073 12639TIP3 OH294490 1.424 4.735 10.696 0.7036 0.4013 0.0505 12639TIP3 H194491 1.518 4.729 10.716 0.7580 -1.0855 -0.5008 12639TIP3 H294492 1.384 4.668 10.750 0.1384 0.1464 -0.6636 12640TIP3 OH294493 9.806 3.864 12.928 0.6833 -0.0906 0.0553 12640TIP3 H194494 9.887 3.893 12.971 0.4545 -0.1413 0.5152 12640TIP3 H294495 9.741 3.860 12.998 -0.6575 3.2645 -0.8105 12641TIP3 OH294496 1.478 5.805 4.448 -0.1450 -0.0202 -0.0728 12641TIP3 H194497 1.428 5.803 4.530 2.4796 -2.0885 1.6368 12641TIP3 H294498 1.565 5.773 4.472 1.2181 0.7706 -3.4132 12642TIP3 OH294499 2.297 8.529 8.782 -0.1004 -0.0164 -0.3924 12642TIP3 H194500 2.303 8.531 8.687 -0.7845 0.3362 -0.4356 12642TIP3 H294501 2.204 8.541 8.801 -0.0857 -0.8957 0.3024 12643TIP3 OH294502 9.778 2.008 4.673 0.3068 0.2143 -0.0049 12643TIP3 H194503 9.727 2.089 4.676 0.5746 0.4545 -1.1907 12643TIP3 H294504 9.799 1.997 4.580 0.1729 -1.2895 0.1224 12644TIP3 OH294505 8.894 5.114 10.437 0.0257 -0.8462 0.2249 12644TIP3 H194506 8.941 5.176 10.380 0.2972 0.1354 1.4658 12644TIP3 H294507 8.805 5.148 10.441 -0.0814 -1.1130 0.1134 12645TIP3 OH294508 8.897 11.260 0.861 0.7009 -0.0829 -0.3283 12645TIP3 H194509 8.979 11.244 0.908 -0.0144 0.0052 0.9907 12645TIP3 H294510 8.923 11.267 0.769 1.9506 -1.8334 -0.1618 12646TIP3 OH294511 0.966 5.033 1.758 -0.4717 -0.2694 0.4823 12646TIP3 H194512 0.981 4.978 1.681 0.5820 0.5572 0.0655 12646TIP3 H294513 0.931 4.974 1.824 -0.0598 -1.2765 -0.1826 12647TIP3 OH294514 5.211 9.819 9.620 0.3012 -0.4471 -0.1962 12647TIP3 H194515 5.211 9.863 9.704 -0.3178 -2.0233 0.6786 12647TIP3 H294516 5.301 9.791 9.607 0.1993 -1.1285 0.4843 12648TIP3 OH294517 2.176 3.722 8.642 -0.2295 -0.3148 -0.3581 12648TIP3 H194518 2.185 3.629 8.662 -2.5982 -0.3454 0.9018 12648TIP3 H294519 2.089 3.746 8.674 1.4174 3.0940 2.3663 12649TIP3 OH294520 2.645 10.919 3.624 -0.0994 0.7423 -0.1161 12649TIP3 H194521 2.725 10.902 3.574 -0.4266 3.0192 -1.5473 12649TIP3 H294522 2.636 11.014 3.624 -3.2088 0.5555 -0.6617 12650TIP3 OH294523 6.156 9.193 10.193 0.0999 0.3246 0.0215 12650TIP3 H194524 6.165 9.106 10.153 0.2417 1.0757 -1.6824 12650TIP3 H294525 6.241 9.210 10.233 0.0290 -0.3595 0.4918 12651TIP3 OH294526 2.709 8.246 1.945 -0.0831 -0.0748 -0.3343 12651TIP3 H194527 2.691 8.279 2.033 -0.2806 -0.5598 -0.1888 12651TIP3 H294528 2.681 8.316 1.887 0.2078 0.3174 -0.0035 12652TIP3 OH294529 8.098 6.309 0.820 -0.0810 -0.2708 0.1063 12652TIP3 H194530 8.027 6.311 0.884 -0.3842 0.7024 -0.2498 12652TIP3 H294531 8.104 6.217 0.794 -0.0199 -0.6591 1.4462 12653TIP3 OH294532 10.132 8.526 11.675 0.5099 -0.2782 0.0714 12653TIP3 H194533 10.046 8.552 11.709 -0.1354 -1.9203 -0.2089 12653TIP3 H294534 10.139 8.433 11.698 1.6621 -0.4893 -1.0529 12654TIP3 OH294535 8.692 0.421 9.053 -0.4192 0.6341 -0.3065 12654TIP3 H194536 8.674 0.499 9.104 1.1473 -0.3168 1.8475 12654TIP3 H294537 8.610 0.372 9.053 -1.0602 1.6795 -0.6587 12655TIP3 OH294538 2.505 4.741 1.136 -0.0044 0.0491 0.1407 12655TIP3 H194539 2.521 4.778 1.223 1.9911 -0.4829 0.0488 12655TIP3 H294540 2.577 4.774 1.082 -1.8312 1.3465 -1.6710 12656TIP3 OH294541 6.718 6.010 0.997 -0.0888 0.6628 0.0964 12656TIP3 H194542 6.763 5.987 1.078 0.6407 -3.6985 -1.3190 12656TIP3 H294543 6.628 5.981 1.010 -0.3348 1.2798 -0.1819 12657TIP3 OH294544 10.796 9.068 2.343 -0.3106 -0.2720 0.4949 12657TIP3 H194545 10.789 9.011 2.420 -0.7189 0.4224 0.9837 12657TIP3 H294546 10.859 9.024 2.286 0.2960 -0.6065 1.4031 12658TIP3 OH294547 9.462 6.717 10.527 0.3165 1.1877 -0.3199 12658TIP3 H194548 9.482 6.632 10.565 -0.2574 0.5824 -1.3238 12658TIP3 H294549 9.527 6.729 10.458 -0.5013 0.8755 -1.1632 12659TIP3 OH294550 7.855 9.273 1.330 0.6402 -0.0394 0.1371 12659TIP3 H194551 7.900 9.273 1.246 -0.4544 -0.3420 -0.4641 12659TIP3 H294552 7.764 9.251 1.309 0.4207 -0.4702 1.4332 12660TIP3 OH294553 11.693 7.445 2.382 -0.6179 0.5073 0.1350 12660TIP3 H194554 11.613 7.403 2.351 0.4732 -0.4520 -1.5291 12660TIP3 H294555 11.711 7.514 2.318 0.5087 -0.0811 -0.2245 12661TIP3 OH294556 7.495 1.190 7.707 -0.1943 -0.1536 -0.2437 12661TIP3 H194557 7.583 1.152 7.708 -0.0989 -0.0702 -2.0610 12661TIP3 H294558 7.487 1.235 7.790 0.5967 -2.1266 0.9774 12662TIP3 OH294559 11.401 5.651 0.363 -0.6259 0.4319 -0.1313 12662TIP3 H194560 11.352 5.733 0.366 -1.3029 0.0421 -0.4325 12662TIP3 H294561 11.491 5.676 0.385 -1.1256 1.0074 1.3878 12663TIP3 OH294562 7.083 1.635 0.515 -0.6412 0.0355 -0.2686 12663TIP3 H194563 7.145 1.661 0.583 0.9442 -2.1858 -0.7505 12663TIP3 H294564 7.100 1.694 0.442 0.8620 -0.4450 -0.3394 12664TIP3 OH294565 4.268 4.047 1.568 0.0872 0.0742 -0.5105 12664TIP3 H194566 4.328 4.111 1.608 0.0325 -0.0763 -0.1884 12664TIP3 H294567 4.287 4.053 1.474 -0.1847 0.8437 -0.5258 12665TIP3 OH294568 3.489 11.270 10.163 0.2432 -0.0178 0.3231 12665TIP3 H194569 3.574 11.312 10.178 0.3814 0.0833 -0.6854 12665TIP3 H294570 3.492 11.190 10.216 1.1221 -0.2107 -0.0015 12666TIP3 OH294571 0.035 9.777 4.497 -0.2474 0.4446 0.2586 12666TIP3 H194572 0.077 9.797 4.580 1.3777 3.1094 -1.0410 12666TIP3 H294573 -0.025 9.851 4.482 -1.4350 -0.6115 -0.3926 12667TIP3 OH294574 9.973 6.621 3.113 0.1457 0.0110 -0.2032 12667TIP3 H194575 9.922 6.701 3.108 -0.4661 -0.4081 -0.7428 12667TIP3 H294576 9.909 6.552 3.130 0.6340 -0.4063 -0.0123 12668TIP3 OH294577 1.086 8.992 11.883 -0.5079 -0.1872 0.5441 12668TIP3 H194578 1.181 8.995 11.866 -0.2538 1.2989 2.0037 12668TIP3 H294579 1.051 9.069 11.839 -0.7452 0.2544 1.4743 12669TIP3 OH294580 9.991 7.430 11.916 -0.6723 -0.0649 -0.5002 12669TIP3 H194581 10.066 7.412 11.974 -1.4634 -0.9911 0.2724 12669TIP3 H294582 10.011 7.381 11.836 0.8118 1.8554 -1.4006 12670TIP3 OH294583 9.646 7.617 12.658 -0.6469 0.0926 0.9065 12670TIP3 H194584 9.597 7.691 12.622 1.4544 1.1158 -0.0492 12670TIP3 H294585 9.592 7.585 12.730 -1.3248 3.0695 1.8880 12671TIP3 OH294586 5.527 11.704 1.879 -0.2252 -0.4347 -0.5914 12671TIP3 H194587 5.523 11.630 1.940 -1.1202 1.0825 1.3172 12671TIP3 H294588 5.619 11.729 1.877 -0.2599 -0.1228 0.6949 12672TIP3 OH294589 2.151 9.960 1.338 -0.4102 -0.4475 0.7446 12672TIP3 H194590 2.189 10.007 1.263 0.3143 -0.8199 0.8724 12672TIP3 H294591 2.150 9.869 1.310 -3.1268 -0.2623 -0.0748 12673TIP3 OH294592 2.136 1.451 3.009 -0.0192 -0.0595 0.1991 12673TIP3 H194593 2.099 1.504 3.080 0.7018 0.1490 0.4370 12673TIP3 H294594 2.147 1.364 3.046 1.6665 0.3763 0.8399 12674TIP3 OH294595 11.521 5.226 0.978 0.1006 0.1036 -0.0387 12674TIP3 H194596 11.560 5.310 0.952 -1.9145 1.2089 0.2068 12674TIP3 H294597 11.502 5.182 0.895 0.0794 0.4560 -0.2251 12675TIP3 OH294598 5.216 0.258 11.118 -0.1893 0.6127 -0.2136 12675TIP3 H194599 5.269 0.178 11.114 -1.1114 0.0425 -2.7072 12675TIP3 H294600 5.138 0.232 11.167 -0.3859 0.0441 -0.8216 12676TIP3 OH294601 0.282 6.278 9.620 0.0896 0.0765 0.3230 12676TIP3 H194602 0.264 6.371 9.605 1.2384 0.0172 -1.9735 12676TIP3 H294603 0.199 6.241 9.649 -0.6449 1.6369 0.2831 12677TIP3 OH294604 6.395 11.870 3.822 -0.0509 -0.7017 -0.0407 12677TIP3 H194605 6.386 11.775 3.816 -1.8523 -0.7034 1.6434 12677TIP3 H294606 6.377 11.890 3.914 -0.3872 1.3378 -0.5039 12678TIP3 OH294607 11.295 8.392 11.352 0.2598 0.0690 -0.1038 12678TIP3 H194608 11.377 8.428 11.319 -1.0062 2.3776 -0.9698 12678TIP3 H294609 11.301 8.298 11.333 1.6076 0.5649 -2.6302 12679TIP3 OH294610 10.870 8.910 9.549 0.5537 0.4850 -0.0077 12679TIP3 H194611 10.923 8.898 9.470 1.8388 -0.2581 0.9221 12679TIP3 H294612 10.877 8.827 9.595 -0.2805 0.8660 0.8353 12680TIP3 OH294613 8.079 10.647 3.806 0.0177 0.3645 0.0745 12680TIP3 H194614 7.988 10.661 3.831 0.1163 0.7429 0.2411 12680TIP3 H294615 8.114 10.736 3.795 0.8251 0.2951 1.7388 12681TIP3 OH294616 7.391 11.503 2.927 -0.1889 0.2790 -0.6788 12681TIP3 H194617 7.433 11.584 2.899 -0.2088 0.1184 -1.1783 12681TIP3 H294618 7.341 11.474 2.851 0.1858 -0.4453 -0.6586 12682TIP3 OH294619 10.805 0.503 2.056 -0.8743 -0.2312 -0.2212 12682TIP3 H194620 10.746 0.525 1.984 -1.7480 0.5680 0.7119 12682TIP3 H294621 10.757 0.438 2.107 -0.7380 0.0485 0.2646 12683TIP3 OH294622 0.365 5.062 11.703 -0.1728 -0.1714 -0.3449 12683TIP3 H194623 0.315 5.143 11.693 -3.0662 -1.8797 -0.8877 12683TIP3 H294624 0.315 5.010 11.765 1.4805 -1.6892 -0.1911 12684TIP3 OH294625 2.681 4.370 2.839 -0.3675 0.4601 -0.2576 12684TIP3 H194626 2.767 4.346 2.803 -0.3144 0.1158 0.0877 12684TIP3 H294627 2.691 4.461 2.866 -0.6072 0.9297 -1.6922 12685TIP3 OH294628 10.059 3.262 0.049 -0.6977 0.2010 -0.7691 12685TIP3 H194629 10.138 3.230 0.005 -1.5580 1.9101 -3.8001 12685TIP3 H294630 10.059 3.356 0.035 -3.0240 0.3232 -0.3728 12686TIP3 OH294631 7.085 0.324 10.131 -0.5621 -0.1112 -0.2972 12686TIP3 H194632 7.018 0.361 10.189 1.0978 0.5967 1.2485 12686TIP3 H294633 7.107 0.240 10.171 1.3198 0.8239 0.7963 12687TIP3 OH294634 10.077 4.863 12.523 0.0003 -0.5763 -0.0026 12687TIP3 H194635 10.161 4.872 12.568 -0.0917 2.0448 -0.1548 12687TIP3 H294636 10.012 4.883 12.591 -0.2331 1.3597 -0.7168 12688TIP3 OH294637 9.555 7.997 10.265 -0.4590 0.0502 0.6276 12688TIP3 H194638 9.528 7.909 10.291 1.3212 -0.5566 0.5980 12688TIP3 H294639 9.586 8.038 10.346 0.9643 -0.2443 0.2568 12689TIP3 OH294640 9.338 6.298 3.873 -0.3971 -0.0193 0.0330 12689TIP3 H194641 9.299 6.365 3.817 -4.3262 -2.2113 -0.2281 12689TIP3 H294642 9.391 6.246 3.814 0.4043 1.1679 -0.3370 12690TIP3 OH294643 5.909 4.579 11.517 0.3490 0.2254 0.3001 12690TIP3 H194644 6.003 4.580 11.505 0.4413 0.0591 0.9502 12690TIP3 H294645 5.888 4.489 11.542 0.4336 0.8685 3.0118 12691TIP3 OH294646 1.055 3.853 2.031 0.6312 -0.0644 -0.0163 12691TIP3 H194647 1.008 3.890 1.956 0.5514 0.6607 0.3759 12691TIP3 H294648 1.105 3.927 2.066 -0.8449 0.1212 1.8236 12692TIP3 OH294649 1.312 5.570 2.477 -0.2255 -0.0728 0.2223 12692TIP3 H194650 1.331 5.565 2.384 -0.1443 2.5522 0.0139 12692TIP3 H294651 1.364 5.645 2.508 -2.0760 0.6370 1.8366 12693TIP3 OH294652 6.147 3.123 7.985 0.8803 -0.2716 -0.1549 12693TIP3 H194653 6.242 3.109 7.991 1.4648 2.7737 -0.6713 12693TIP3 H294654 6.127 3.112 7.892 1.0747 0.7945 -0.3301 12694TIP3 OH294655 9.987 7.583 2.378 -0.3570 0.2653 0.3206 12694TIP3 H194656 10.063 7.584 2.320 -1.2359 -0.8339 -0.9110 12694TIP3 H294657 10.009 7.644 2.448 1.1896 0.8095 -0.5984 12695TIP3 OH294658 5.076 10.859 10.360 -0.2332 -0.0629 -0.4241 12695TIP3 H194659 4.984 10.850 10.383 -0.6257 1.4113 -1.3353 12695TIP3 H294660 5.122 10.855 10.444 -1.0159 -1.6420 -0.0280 12696TIP3 OH294661 0.794 8.074 1.404 -0.2644 -0.1296 0.0979 12696TIP3 H194662 0.738 8.069 1.326 -0.0978 -1.6882 0.0543 12696TIP3 H294663 0.860 8.140 1.381 -0.3282 -0.4353 -1.0121 12697TIP3 OH294664 0.127 4.918 11.799 0.2094 -0.0217 -0.1712 12697TIP3 H194665 0.122 4.976 11.723 -2.2830 -2.4871 -2.0997 12697TIP3 H294666 0.054 4.946 11.855 0.4076 0.1164 0.0191 12698TIP3 OH294667 8.170 5.066 11.554 -0.3202 -0.8844 0.1887 12698TIP3 H194668 8.260 5.043 11.531 -0.2870 -2.0102 1.3544 12698TIP3 H294669 8.123 5.068 11.471 0.3576 -2.2436 -0.2484 12699TIP3 OH294670 10.565 6.982 2.193 -0.2528 0.3941 0.3151 12699TIP3 H194671 10.497 7.040 2.157 -1.1610 -1.0793 -0.4292 12699TIP3 H294672 10.623 7.041 2.242 -0.8550 1.9948 -0.8144 12700TIP3 OH294673 10.215 0.598 12.242 -0.0040 0.1020 -0.0598 12700TIP3 H194674 10.209 0.693 12.254 1.0907 0.0652 1.0274 12700TIP3 H294675 10.302 0.583 12.205 -0.7890 -0.3728 -1.7851 12701TIP3 OH294676 10.746 3.444 3.081 0.1796 -0.1231 -0.3505 12701TIP3 H194677 10.801 3.395 3.142 0.3691 -0.3833 -0.7266 12701TIP3 H294678 10.732 3.384 3.007 -1.1493 -0.3160 0.0227 12702TIP3 OH294679 7.742 9.853 3.179 -0.2408 -0.0687 0.0379 12702TIP3 H194680 7.770 9.867 3.088 0.7556 -0.2962 0.3018 12702TIP3 H294681 7.808 9.794 3.215 -0.2674 0.5491 1.1118 12703TIP3 OH294682 9.550 1.104 12.537 0.1283 0.1822 0.0938 12703TIP3 H194683 9.615 1.060 12.592 -1.5598 -0.3540 1.7865 12703TIP3 H294684 9.591 1.110 12.451 1.7034 -1.7349 0.6409 12704TIP3 OH294685 6.265 0.039 10.495 -0.4994 -0.2509 0.2867 12704TIP3 H194686 6.234 0.105 10.557 -0.5544 0.6090 -0.6235 12704TIP3 H294687 6.222 0.063 10.413 -0.2096 -1.2010 -0.1459 12705TIP3 OH294688 11.694 1.874 0.936 -0.1743 0.7928 -0.5575 12705TIP3 H194689 11.624 1.854 0.999 1.0689 1.7540 1.2355 12705TIP3 H294690 11.650 1.918 0.864 -1.1400 5.7110 2.5455 12706TIP3 OH294691 6.791 11.663 4.723 -0.5415 -0.3428 0.2331 12706TIP3 H194692 6.808 11.587 4.667 -0.2441 -0.5725 0.6235 12706TIP3 H294693 6.845 11.732 4.686 -0.1056 -0.5809 0.4147 12707TIP3 OH294694 8.678 0.259 3.524 0.3467 -0.1219 -0.1875 12707TIP3 H194695 8.743 0.327 3.542 -0.9976 1.0975 0.2240 12707TIP3 H294696 8.710 0.182 3.570 -0.0415 1.3072 2.7197 12708TIP3 OH294697 9.449 2.145 4.508 0.3093 0.1370 0.6972 12708TIP3 H194698 9.496 2.206 4.566 1.5228 -1.2043 1.1980 12708TIP3 H294699 9.447 2.189 4.423 2.8073 0.1727 0.5642 12709TIP3 OH294700 2.665 6.684 11.887 -0.4248 -0.5160 0.1697 12709TIP3 H194701 2.685 6.591 11.897 -1.9712 -0.8794 0.1698 12709TIP3 H294702 2.651 6.696 11.793 -1.6758 -0.6370 0.3177 12710TIP3 OH294703 4.157 10.657 9.542 -0.1441 -0.0827 -0.6075 12710TIP3 H194704 4.217 10.662 9.616 -1.3413 -0.0698 0.3882 12710TIP3 H294705 4.206 10.696 9.469 1.6600 -1.5925 -0.2588 12711TIP3 OH294706 1.009 5.759 4.088 -0.3076 0.1242 -0.5905 12711TIP3 H194707 0.962 5.825 4.036 0.4115 0.1549 -1.2328 12711TIP3 H294708 1.055 5.810 4.155 -0.0772 0.2408 -0.8340 12712TIP3 OH294709 8.867 8.291 12.069 -0.5230 0.1743 -0.3217 12712TIP3 H194710 8.814 8.212 12.067 -0.9505 0.2928 2.4102 12712TIP3 H294711 8.955 8.261 12.092 -0.3269 0.3585 -0.8155 12713TIP3 OH294712 9.147 6.607 10.163 -0.0097 0.4291 -0.3402 12713TIP3 H194713 9.217 6.545 10.141 0.5342 0.7051 0.5545 12713TIP3 H294714 9.074 6.580 10.109 0.0563 -1.3165 0.3621 12714TIP3 OH294715 7.235 3.991 12.430 -0.4541 0.2918 -0.0979 12714TIP3 H194716 7.284 4.063 12.470 0.6632 -0.4744 -0.0140 12714TIP3 H294717 7.256 3.997 12.337 -1.4300 0.8584 -0.2941 12715TIP3 OH294718 7.200 3.893 1.806 0.0864 0.4903 -0.6960 12715TIP3 H194719 7.216 3.863 1.717 -0.2946 -1.5084 -0.1286 12715TIP3 H294720 7.275 3.950 1.826 0.8902 -0.1583 -1.7980 12716TIP3 OH294721 7.339 2.765 8.586 0.0385 0.8899 -0.0368 12716TIP3 H194722 7.350 2.860 8.597 1.4628 0.4736 3.7583 12716TIP3 H294723 7.245 2.754 8.572 -0.3583 2.8209 0.7238 12717TIP3 OH294724 1.940 8.924 1.477 0.2906 0.4816 -0.3632 12717TIP3 H194725 1.858 8.952 1.517 0.5112 -0.4387 0.7723 12717TIP3 H294726 1.986 8.876 1.546 2.3257 1.9764 -0.5717 12718TIP3 OH294727 7.954 3.935 4.132 0.3809 0.0456 -0.2356 12718TIP3 H194728 7.910 3.967 4.211 -2.3260 1.0059 -1.9947 12718TIP3 H294729 7.904 3.859 4.105 2.1165 -1.1166 -0.3558 12719TIP3 OH294730 5.968 6.430 10.819 0.2579 0.4576 -0.1039 12719TIP3 H194731 5.962 6.345 10.775 -0.8109 1.4602 -2.0561 12719TIP3 H294732 5.947 6.494 10.750 -1.9808 2.1323 1.9414 12720TIP3 OH294733 0.893 5.665 8.335 0.1120 0.3557 -0.4356 12720TIP3 H194734 0.846 5.592 8.295 -2.1934 1.1733 0.5736 12720TIP3 H294735 0.920 5.632 8.421 1.1881 -0.0198 -0.9006 12721TIP3 OH294736 5.151 8.120 10.308 -0.2498 -0.4058 0.2456 12721TIP3 H194737 5.206 8.170 10.369 -1.2628 0.4739 0.4549 12721TIP3 H294738 5.131 8.039 10.355 -0.1755 -0.1827 0.6695 12722TIP3 OH294739 6.222 1.001 3.593 -0.2581 0.0689 0.4093 12722TIP3 H194740 6.292 1.041 3.645 0.8952 0.6283 -1.4679 12722TIP3 H294741 6.255 0.914 3.571 -1.2877 -0.6584 1.6182 12723TIP3 OH294742 10.176 7.509 0.193 -0.6453 0.2756 -0.5023 12723TIP3 H194743 10.176 7.583 0.254 3.3359 0.6917 -0.7104 12723TIP3 H294744 10.234 7.444 0.234 -1.8520 -1.6086 -1.6089 12724TIP3 OH294745 4.050 11.789 9.843 0.2277 -0.1020 -0.6135 12724TIP3 H194746 4.110 11.755 9.910 0.3765 2.2511 0.5674 12724TIP3 H294747 3.973 11.817 9.893 0.1995 1.4003 -1.4369 12725TIP3 OH294748 0.114 9.628 9.884 0.3505 0.0257 -0.6780 12725TIP3 H194749 0.201 9.668 9.875 0.4970 0.2686 1.3315 12725TIP3 H294750 0.094 9.634 9.977 0.3202 -4.4427 -0.1522 12726TIP3 OH294751 11.745 0.232 0.083 0.4827 -0.0331 -0.0766 12726TIP3 H194752 11.737 0.160 0.146 0.1378 1.0168 1.0971 12726TIP3 H294753 11.839 0.237 0.065 0.5186 -0.7186 -0.1182 12727TIP3 OH294754 1.439 1.047 10.948 0.1367 -0.2295 -0.2127 12727TIP3 H194755 1.361 1.010 10.909 -0.7950 -0.2933 1.6075 12727TIP3 H294756 1.478 0.975 10.998 -0.6652 0.6884 1.8242 12728TIP3 OH294757 9.313 0.114 10.404 0.0776 -0.0076 0.2523 12728TIP3 H194758 9.259 0.041 10.372 -1.8477 1.1408 0.6862 12728TIP3 H294759 9.392 0.072 10.438 -0.4215 -1.7708 -0.6129 12729TIP3 OH294760 3.807 8.213 10.437 0.4110 0.2042 0.0609 12729TIP3 H194761 3.777 8.304 10.447 1.1885 0.5771 -0.8098 12729TIP3 H294762 3.903 8.220 10.437 0.5008 -0.3543 -1.9161 12730TIP3 OH294763 9.871 8.787 12.069 -0.3730 0.2452 -0.7051 12730TIP3 H194764 9.836 8.753 12.152 -0.0608 -1.2213 -1.1452 12730TIP3 H294765 9.936 8.853 12.096 -1.0403 0.5684 0.1782 12731TIP3 OH294766 7.984 3.731 1.762 0.1073 0.0885 -0.3006 12731TIP3 H194767 7.936 3.809 1.793 1.7297 0.1489 2.4032 12731TIP3 H294768 7.939 3.658 1.804 0.2217 -0.1920 -0.6665 12732TIP3 OH294769 7.468 10.653 9.489 0.0522 -0.0334 0.2433 12732TIP3 H194770 7.502 10.576 9.535 -0.2783 -0.7109 -0.6370 12732TIP3 H294771 7.406 10.618 9.425 -2.2991 1.1364 1.7143 12733TIP3 OH294772 2.464 6.842 9.153 0.5620 0.0201 0.1970 12733TIP3 H194773 2.447 6.825 9.061 -1.1966 -2.2194 0.8271 12733TIP3 H294774 2.377 6.848 9.193 1.2576 -0.4403 1.8976 12734TIP3 OH294775 8.000 5.278 2.920 -0.0088 0.1258 0.1621 12734TIP3 H194776 8.060 5.333 2.969 0.2529 0.1325 -0.1619 12734TIP3 H294777 8.056 5.230 2.858 -0.2658 -0.2982 0.2560 12735TIP3 OH294778 9.096 4.292 2.779 0.1757 -0.2692 -0.0017 12735TIP3 H194779 9.017 4.347 2.781 1.9281 2.4082 2.2691 12735TIP3 H294780 9.085 4.232 2.853 -0.1651 -0.5993 -0.3162 12736TIP3 OH294781 1.637 7.350 11.260 -0.6682 -0.0653 0.1059 12736TIP3 H194782 1.619 7.331 11.352 -0.8644 0.0648 0.0958 12736TIP3 H294783 1.714 7.298 11.239 0.0319 0.7328 0.6377 12737TIP3 OH294784 6.181 7.068 3.795 0.2830 0.0630 0.0902 12737TIP3 H194785 6.234 7.032 3.724 0.1303 -0.8285 0.4068 12737TIP3 H294786 6.142 7.147 3.758 -2.0104 -1.7778 -1.8217 12738TIP3 OH294787 7.681 8.629 1.976 0.1191 0.0803 -0.4695 12738TIP3 H194788 7.773 8.657 1.978 0.3114 -0.4236 -1.5817 12738TIP3 H294789 7.650 8.645 2.065 1.3205 0.1137 -0.0301 12739TIP3 OH294790 2.157 4.256 0.792 0.2081 0.3707 0.1549 12739TIP3 H194791 2.194 4.168 0.800 -0.5061 -0.0973 -1.3892 12739TIP3 H294792 2.105 4.253 0.712 0.5466 2.3441 -0.1832 12740TIP3 OH294793 6.414 7.384 12.736 0.0740 -0.1982 0.0123 12740TIP3 H194794 6.454 7.409 12.819 -2.5252 2.3351 0.6844 12740TIP3 H294795 6.337 7.332 12.760 -0.7568 0.6308 -0.7568 12741TIP3 OH294796 3.330 11.521 4.005 0.8025 -0.0805 -0.1611 12741TIP3 H194797 3.355 11.442 4.053 0.6129 0.6166 1.1424 12741TIP3 H294798 3.261 11.492 3.945 -0.2459 -0.6792 1.2570 12742TIP3 OH294799 5.731 8.160 11.736 -0.7666 -0.1762 -0.0588 12742TIP3 H194800 5.691 8.205 11.811 -1.8716 -1.7846 0.3579 12742TIP3 H294801 5.791 8.097 11.776 -1.3741 -1.0530 -0.4907 12743TIP3 OH294802 10.967 7.766 12.779 0.1520 -0.2876 -0.5149 12743TIP3 H194803 10.873 7.770 12.796 0.3071 0.1601 0.2916 12743TIP3 H294804 11.000 7.851 12.808 1.0524 -1.0426 0.8137 12744TIP3 OH294805 4.903 9.627 9.397 -0.5745 0.1024 -0.4176 12744TIP3 H194806 4.934 9.619 9.307 -1.0254 -0.4538 -0.5335 12744TIP3 H294807 4.874 9.718 9.405 2.5057 1.1307 0.1911 12745TIP3 OH294808 4.378 10.544 3.729 -0.0119 0.1030 -0.0715 12745TIP3 H194809 4.408 10.454 3.739 -0.7572 -0.2156 -0.6564 12745TIP3 H294810 4.342 10.568 3.814 -1.7677 -0.8851 -0.5067 12746TIP3 OH294811 6.079 9.335 3.729 0.1356 0.0905 0.4878 12746TIP3 H194812 6.070 9.425 3.698 0.2121 -0.6946 -2.0010 12746TIP3 H294813 6.159 9.336 3.782 -0.3313 1.6297 1.2324 12747TIP3 OH294814 6.374 9.591 0.078 -0.4147 0.0192 -0.5405 12747TIP3 H194815 6.421 9.654 0.133 0.1119 0.5712 -1.5932 12747TIP3 H294816 6.318 9.543 0.140 0.6924 0.1112 0.5794 12748TIP3 OH294817 0.512 11.588 11.376 -0.0779 0.0088 -0.3801 12748TIP3 H194818 0.509 11.493 11.385 0.8487 -0.3788 -3.0890 12748TIP3 H294819 0.603 11.607 11.352 -0.5002 1.4559 -0.9509 12749TIP3 OH294820 5.137 7.208 4.666 0.1987 -0.0217 -0.2699 12749TIP3 H194821 5.149 7.114 4.679 -0.2225 -0.2174 -1.1994 12749TIP3 H294822 5.207 7.248 4.717 0.6207 -0.8534 -0.1667 12750TIP3 OH294823 0.971 2.101 10.931 0.1460 0.3456 -0.4306 12750TIP3 H194824 0.996 2.059 11.013 -0.9652 -0.4198 -0.4514 12750TIP3 H294825 0.951 2.191 10.955 0.3468 0.2645 0.0521 12751TIP3 OH294826 9.638 4.532 10.906 -0.1139 0.1894 0.4286 12751TIP3 H194827 9.577 4.605 10.895 -0.7152 0.0278 2.2040 12751TIP3 H294828 9.724 4.573 10.916 -0.2002 0.5428 -0.2623 12752TIP3 OH294829 10.140 7.768 1.635 -0.1028 0.5532 0.5068 12752TIP3 H194830 10.076 7.790 1.567 -0.4007 -0.8692 0.2969 12752TIP3 H294831 10.219 7.815 1.609 -0.7493 1.5042 0.2023 12753TIP3 OH294832 8.951 10.806 12.425 -0.5840 -0.3693 0.2733 12753TIP3 H194833 8.890 10.761 12.367 0.6732 -1.2538 -0.4293 12753TIP3 H294834 8.946 10.898 12.399 -1.4458 -0.4578 0.0952 12754TIP3 OH294835 5.007 0.576 0.464 1.5290 0.5227 0.2223 12754TIP3 H194836 5.061 0.652 0.441 0.8001 0.6872 -1.0046 12754TIP3 H294837 4.987 0.588 0.557 -0.5557 3.1432 -0.4413 12755TIP3 OH294838 7.232 7.689 0.357 0.2022 -0.4792 0.1582 12755TIP3 H194839 7.155 7.674 0.413 0.3083 -1.5353 0.0505 12755TIP3 H294840 7.286 7.750 0.407 -1.3048 1.3628 -0.3547 12756TIP3 OH294841 3.540 5.381 2.203 -0.2823 -0.3705 0.0033 12756TIP3 H194842 3.509 5.461 2.161 0.0896 -0.2041 0.0436 12756TIP3 H294843 3.462 5.324 2.208 -0.3982 -0.2671 -0.6186 12757TIP3 OH294844 11.340 9.591 10.683 0.1168 0.4451 -0.2581 12757TIP3 H194845 11.324 9.623 10.595 0.6321 1.5784 0.0377 12757TIP3 H294846 11.258 9.606 10.729 -1.7784 -4.1993 -1.5710 12758TIP3 OH294847 10.077 7.163 8.771 -0.0163 0.6180 0.3280 12758TIP3 H194848 10.048 7.252 8.754 -0.3248 0.2616 -1.2401 12758TIP3 H294849 10.005 7.108 8.738 0.9102 -0.2209 -0.3517 12759TIP3 OH294850 9.549 5.167 8.727 -0.3315 0.3178 0.0644 12759TIP3 H194851 9.634 5.206 8.708 0.6486 -1.7971 -0.1599 12759TIP3 H294852 9.512 5.147 8.640 -1.8866 2.7337 0.0717 12760TIP3 OH294853 7.324 3.472 1.837 -0.4672 -0.0426 0.2197 12760TIP3 H194854 7.267 3.535 1.793 0.3948 0.1526 -0.6689 12760TIP3 H294855 7.349 3.411 1.768 0.2836 -0.1978 0.6168 12761TIP3 OH294856 9.826 10.439 3.920 0.0645 -0.0156 0.0192 12761TIP3 H194857 9.763 10.441 3.992 0.0623 -3.1587 0.2434 12761TIP3 H294858 9.780 10.394 3.849 0.7351 1.2829 -1.2861 12762TIP3 OH294859 0.467 1.025 0.377 0.2521 0.7520 0.7013 12762TIP3 H194860 0.498 0.995 0.462 -0.7666 1.0180 1.1769 12762TIP3 H294861 0.545 1.023 0.321 0.4765 -1.6143 1.0050 12763TIP3 OH294862 7.759 9.634 8.758 -0.0430 -0.8441 0.3223 12763TIP3 H194863 7.727 9.583 8.684 1.2691 -0.5393 -0.4858 12763TIP3 H294864 7.786 9.569 8.823 1.1488 -1.2063 -0.4986 12764TIP3 OH294865 0.627 4.271 1.931 0.0311 -0.1420 0.6961 12764TIP3 H194866 0.592 4.326 1.862 0.4153 -2.1941 -1.2498 12764TIP3 H294867 0.600 4.314 2.012 0.8820 3.2027 -0.6521 12765TIP3 OH294868 0.807 6.382 2.049 0.1434 0.4713 0.0855 12765TIP3 H194869 0.762 6.299 2.031 -0.3588 1.0754 -1.6683 12765TIP3 H294870 0.802 6.392 2.144 -2.7349 0.1053 0.0679 12766TIP3 OH294871 6.464 9.638 11.403 0.2858 -0.3281 -0.5093 12766TIP3 H194872 6.554 9.654 11.374 0.0885 1.1252 -0.4147 12766TIP3 H294873 6.410 9.657 11.326 -0.0611 0.9005 0.0094 12767TIP3 OH294874 5.935 4.891 10.432 0.6085 -1.0403 0.1328 12767TIP3 H194875 5.980 4.814 10.397 2.5023 0.7707 -1.7209 12767TIP3 H294876 5.988 4.917 10.508 0.5491 -1.0009 0.1607 12768TIP3 OH294877 10.942 0.113 0.958 -0.2706 0.4080 -0.2395 12768TIP3 H194878 10.978 0.039 1.007 -2.2948 0.2439 1.1116 12768TIP3 H294879 10.856 0.128 0.997 -0.6604 2.3258 -1.6985 12769TIP3 OH294880 11.792 5.337 3.888 -0.0162 -0.1210 -0.0703 12769TIP3 H194881 11.698 5.321 3.882 0.1228 -0.9010 -0.3346 12769TIP3 H294882 11.807 5.414 3.834 -0.3237 -0.7881 -1.1499 12770TIP3 OH294883 11.622 4.541 9.879 0.0340 0.3072 -0.0092 12770TIP3 H194884 11.717 4.545 9.868 0.0068 0.8861 -0.1011 12770TIP3 H294885 11.608 4.472 9.943 0.4297 -0.6559 -0.9430 12771TIP3 OH294886 8.230 7.245 11.586 -0.2715 0.1475 0.1048 12771TIP3 H194887 8.317 7.264 11.551 -1.1113 0.4470 -1.9455 12771TIP3 H294888 8.186 7.329 11.589 -0.6304 -0.0538 0.7964 12772TIP3 OH294889 2.792 5.571 2.983 -0.1478 0.7522 -0.5015 12772TIP3 H194890 2.820 5.527 3.064 0.4589 -0.5523 -1.3837 12772TIP3 H294891 2.870 5.616 2.952 -0.7755 2.5822 0.4178 12773TIP3 OH294892 4.127 0.245 0.449 0.1723 0.8733 -0.0829 12773TIP3 H194893 4.205 0.249 0.505 -0.3855 -1.6314 0.9914 12773TIP3 H294894 4.163 0.245 0.360 1.3904 0.5063 0.3731 12774TIP3 OH294895 11.615 0.104 12.758 0.5282 0.1978 0.6920 12774TIP3 H194896 11.523 0.079 12.758 0.9105 -1.2997 0.7510 12774TIP3 H294897 11.660 0.031 12.801 1.7154 1.0115 0.8804 12775TIP3 OH294898 10.487 5.740 9.837 -0.3002 0.6842 -0.5451 12775TIP3 H194899 10.400 5.759 9.801 -0.4544 0.3668 -0.3426 12775TIP3 H294900 10.470 5.689 9.915 0.0095 1.9162 0.3605 12776TIP3 OH294901 0.289 2.865 12.844 -0.0750 0.1763 -0.0722 12776TIP3 H194902 0.226 2.800 12.811 0.7941 -1.2106 0.8778 12776TIP3 H294903 0.234 2.937 12.876 -1.3410 -1.5601 1.9652 12777TIP3 OH294904 5.266 9.571 2.197 0.3539 0.2843 -0.1710 12777TIP3 H194905 5.178 9.610 2.193 0.3357 0.2900 0.2256 12777TIP3 H294906 5.264 9.517 2.277 1.1946 1.4784 0.6793 12778TIP3 OH294907 6.268 9.083 0.127 -0.1737 -0.1842 -0.0148 12778TIP3 H194908 6.251 9.139 0.202 0.4546 0.6858 -0.5125 12778TIP3 H294909 6.339 9.126 0.079 -0.1964 -0.9984 -0.8212 12779TIP3 OH294910 1.816 1.006 2.300 -0.3110 0.2195 0.4044 12779TIP3 H194911 1.841 1.012 2.393 -1.4792 -2.8714 1.0462 12779TIP3 H294912 1.769 1.087 2.282 1.0733 1.4808 2.1018 12780TIP3 OH294913 2.993 5.575 8.844 -0.1056 0.6023 -0.1397 12780TIP3 H194914 3.086 5.556 8.830 -0.0229 1.4615 -0.8908 12780TIP3 H294915 2.977 5.551 8.935 0.9678 0.8840 0.1389 12781TIP3 OH294916 9.358 8.142 11.774 0.0556 0.5492 -0.2897 12781TIP3 H194917 9.323 8.198 11.844 0.9363 0.2053 0.4624 12781TIP3 H294918 9.288 8.136 11.710 -0.6487 1.1811 0.3963 12782TIP3 OH294919 7.733 8.690 9.070 0.3944 -0.6409 0.3216 12782TIP3 H194920 7.796 8.707 8.999 -0.2201 1.8668 0.2722 12782TIP3 H294921 7.649 8.683 9.025 -0.1406 1.9003 0.7786 12783TIP3 OH294922 11.478 5.980 11.123 0.2169 0.1487 0.2180 12783TIP3 H194923 11.463 5.990 11.217 2.4884 -2.6120 1.0038 12783TIP3 H294924 11.564 5.938 11.117 1.6975 3.0973 -3.2608 12784TIP3 OH294925 9.813 1.817 0.594 0.4800 0.1621 0.4190 12784TIP3 H194926 9.850 1.875 0.528 -1.3226 -0.2640 -1.0547 12784TIP3 H294927 9.720 1.840 0.597 0.2964 -0.6279 1.9775 12785TIP3 OH294928 1.751 9.014 12.249 0.3742 -0.0697 0.1611 12785TIP3 H194929 1.836 8.971 12.261 -1.2929 -3.8724 -0.1746 12785TIP3 H294930 1.741 9.021 12.154 0.3682 0.4873 0.2029 12786TIP3 OH294931 8.314 4.315 10.810 0.3729 -0.3511 0.4494 12786TIP3 H194932 8.307 4.329 10.715 0.8572 0.4029 0.5162 12786TIP3 H294933 8.251 4.246 10.829 0.1016 -0.3425 -0.3861 12787TIP3 OH294934 11.384 4.664 2.473 0.0268 0.7168 -0.1271 12787TIP3 H194935 11.473 4.643 2.501 0.0574 -0.1434 -0.8239 12787TIP3 H294936 11.350 4.581 2.439 -0.6071 1.3190 -1.0071 12788TIP3 OH294937 10.654 10.114 2.436 0.0441 0.0277 0.5887 12788TIP3 H194938 10.626 10.205 2.438 1.9052 0.7317 -1.2519 12788TIP3 H294939 10.738 10.113 2.481 -0.0316 -0.8319 0.7399 12789TIP3 OH294940 2.469 2.563 3.269 -0.1220 -0.0287 0.2923 12789TIP3 H194941 2.482 2.471 3.243 -0.9601 -0.0896 0.0587 12789TIP3 H294942 2.557 2.601 3.267 0.1512 -0.6601 -0.2554 12790TIP3 OH294943 10.133 8.342 3.949 0.2137 -0.5078 0.5251 12790TIP3 H194944 10.163 8.264 3.903 -1.0453 -0.4917 -0.4001 12790TIP3 H294945 10.145 8.413 3.885 2.8489 0.3989 1.9003 12791TIP3 OH294946 0.827 3.606 11.291 0.5143 -0.0480 0.0220 12791TIP3 H194947 0.905 3.573 11.336 0.1876 0.4480 0.9797 12791TIP3 H294948 0.857 3.629 11.203 0.6710 -3.4048 -0.9470 12792TIP3 OH294949 6.271 1.055 0.880 -0.0532 0.4019 -0.2158 12792TIP3 H194950 6.186 1.075 0.919 1.0575 0.6913 2.2631 12792TIP3 H294951 6.323 1.134 0.894 1.2113 -0.4546 0.1434 12793TIP3 OH294952 10.147 2.904 2.677 0.1061 0.2136 -0.0705 12793TIP3 H194953 10.080 2.948 2.626 1.6265 1.4356 -1.1141 12793TIP3 H294954 10.202 2.861 2.612 -0.1361 -1.5265 0.8145 12794TIP3 OH294955 8.227 7.753 8.726 -0.1381 0.2645 0.3511 12794TIP3 H194956 8.178 7.741 8.644 0.8337 0.0906 -0.2258 12794TIP3 H294957 8.161 7.744 8.795 -0.8549 -0.2842 -0.3842 12795TIP3 OH294958 10.543 7.499 3.185 0.2611 -0.2058 -0.5697 12795TIP3 H194959 10.460 7.538 3.212 0.1106 -0.8396 -0.0994 12795TIP3 H294960 10.605 7.572 3.183 -0.4951 0.4334 -1.7660 12796TIP3 OH294961 8.150 0.279 11.761 -0.2257 0.7275 -1.2481 12796TIP3 H194962 8.174 0.297 11.852 -0.7444 -0.2025 -0.9163 12796TIP3 H294963 8.105 0.359 11.732 0.1202 1.1070 -0.7541 12797TIP3 OH294964 4.850 2.196 2.912 -0.2686 0.5407 0.1721 12797TIP3 H194965 4.869 2.205 2.819 -1.1710 0.8723 0.0132 12797TIP3 H294966 4.770 2.143 2.915 -0.3516 0.6944 0.7492 12798TIP3 OH294967 9.491 1.537 10.894 -0.6236 -0.0898 0.1832 12798TIP3 H194968 9.530 1.623 10.908 -2.0483 0.5503 0.3690 12798TIP3 H294969 9.549 1.494 10.831 0.1748 0.9574 0.1891 12799TIP3 OH294970 6.277 4.632 4.398 -0.0130 0.3718 0.0817 12799TIP3 H194971 6.252 4.540 4.406 0.5736 0.2038 0.0329 12799TIP3 H294972 6.371 4.633 4.417 0.0664 0.9029 -0.3323 12800TIP3 OH294973 10.705 5.123 3.121 0.1488 -0.2746 -0.2447 12800TIP3 H194974 10.654 5.204 3.117 0.9853 0.2900 0.0747 12800TIP3 H294975 10.646 5.060 3.162 -0.1804 0.4654 0.4668 12801TIP3 OH294976 10.987 0.870 0.777 0.2337 -0.0943 0.1799 12801TIP3 H194977 11.038 0.901 0.852 0.3711 -0.4504 0.2359 12801TIP3 H294978 11.052 0.834 0.717 -0.0131 -1.2842 0.6034 12802TIP3 OH294979 2.176 1.817 9.411 -0.1258 0.5177 -0.2109 12802TIP3 H194980 2.199 1.896 9.363 0.0567 1.2881 1.0913 12802TIP3 H294981 2.101 1.842 9.465 0.7236 0.1824 1.1649 12803TIP3 OH294982 7.993 11.707 3.760 0.6194 0.3812 -0.3638 12803TIP3 H194983 8.024 11.738 3.675 -1.0256 -1.0680 -1.5542 12803TIP3 H294984 7.908 11.750 3.772 0.5505 0.0836 0.2539 12804TIP3 OH294985 8.719 10.906 0.406 0.3887 0.1126 -0.2828 12804TIP3 H194986 8.786 10.873 0.347 1.5250 -0.2535 1.1541 12804TIP3 H294987 8.681 10.981 0.360 3.9235 2.3573 0.0572 12805TIP3 OH294988 8.876 4.370 1.662 0.4823 0.2419 0.1715 12805TIP3 H194989 8.942 4.436 1.684 -0.4751 1.3220 -0.1225 12805TIP3 H294990 8.799 4.421 1.636 -0.5434 -0.9929 0.7143 12806TIP3 OH294991 8.897 5.358 0.716 0.0115 -0.0495 0.3749 12806TIP3 H194992 8.939 5.422 0.658 0.2386 -1.2572 -0.8570 12806TIP3 H294993 8.920 5.387 0.804 -0.1371 1.7112 -0.1251 12807TIP3 OH294994 4.012 3.668 4.320 0.2012 -0.3692 0.9377 12807TIP3 H194995 3.949 3.726 4.362 -1.2964 0.2708 -1.9664 12807TIP3 H294996 4.098 3.703 4.346 -0.6537 1.6664 1.1668 12808TIP3 OH294997 6.144 3.524 0.880 -0.2679 -0.7880 0.0431 12808TIP3 H194998 6.217 3.587 0.880 -1.2478 0.4016 -0.8359 12808TIP3 H294999 6.073 3.570 0.835 -1.5140 -1.9840 0.7159 12809TIP3 OH295000 10.793 5.772 0.655 -0.5031 0.3671 0.4140 12809TIP3 H195001 10.844 5.787 0.735 0.2374 -0.8734 0.1975 12809TIP3 H295002 10.859 5.759 0.587 -1.1156 -0.0713 -0.1039 12810TIP3 OH295003 9.346 3.940 1.901 -0.2294 -0.4452 -0.0080 12810TIP3 H195004 9.317 3.961 1.812 0.3198 -0.2481 -0.1424 12810TIP3 H295005 9.365 3.847 1.899 -1.4879 -0.7302 0.2621 12811TIP3 OH295006 9.591 11.277 10.801 0.3674 0.0334 -0.2222 12811TIP3 H195007 9.652 11.205 10.813 0.6790 0.1439 -1.0720 12811TIP3 H295008 9.619 11.343 10.864 -0.3391 -0.8262 1.0528 12812TIP3 OH295009 8.712 11.331 1.374 -0.1751 0.0934 -0.1574 12812TIP3 H195010 8.683 11.240 1.370 -0.5311 0.2283 -0.9047 12812TIP3 H295011 8.633 11.380 1.400 -0.2962 0.3140 -0.9110 12813TIP3 OH295012 8.549 9.853 9.851 0.1518 0.4289 -0.2015 12813TIP3 H195013 8.482 9.889 9.908 -1.5717 -2.7795 0.0354 12813TIP3 H295014 8.510 9.854 9.764 -0.6660 -2.1105 0.0443 12814TIP3 OH295015 0.736 8.082 11.457 -0.6646 0.3949 0.5879 12814TIP3 H195016 0.793 8.085 11.380 -0.7381 1.7558 0.5622 12814TIP3 H295017 0.678 8.008 11.440 0.0703 -0.0390 -0.1213 12815TIP3 OH295018 0.141 2.523 2.659 -0.3785 -0.0386 -0.1581 12815TIP3 H195019 0.092 2.512 2.578 -1.9055 1.6936 0.4749 12815TIP3 H295020 0.081 2.494 2.728 -0.8226 2.6157 0.6792 12816TIP3 OH295021 7.714 8.997 5.070 -0.0379 -0.0329 0.5526 12816TIP3 H195022 7.719 8.940 5.147 -1.8746 -2.3204 -0.8766 12816TIP3 H295023 7.778 8.960 5.009 0.6881 1.1571 0.5582 12817TIP3 OH295024 8.419 3.033 1.021 -0.3701 0.0939 -0.4620 12817TIP3 H195025 8.433 3.031 0.927 2.6379 -3.2502 -0.1131 12817TIP3 H295026 8.413 2.942 1.047 2.9503 0.6191 3.0146 12818TIP3 OH295027 0.381 10.195 4.489 0.3867 0.3261 -0.1971 12818TIP3 H195028 0.444 10.130 4.521 -0.5890 0.3871 2.0330 12818TIP3 H295029 0.308 10.143 4.455 -0.0580 0.2260 0.8794 12819TIP3 OH295030 10.725 11.574 8.874 0.3093 -0.4855 -0.1424 12819TIP3 H195031 10.778 11.653 8.865 2.4560 -1.9321 -1.1297 12819TIP3 H295032 10.674 11.570 8.793 -0.0518 0.0689 0.0608 12820TIP3 OH295033 9.861 2.439 13.010 0.2857 0.6704 0.3035 12820TIP3 H195034 9.936 2.425 13.069 0.6456 1.6699 0.1040 12820TIP3 H295035 9.862 2.363 12.952 2.1468 1.4121 -0.7219 12821TIP3 OH295036 0.028 3.922 11.697 -0.1332 0.7292 -0.3270 12821TIP3 H195037 0.033 4.016 11.680 1.0488 0.7928 0.2944 12821TIP3 H295038 0.102 3.903 11.754 -0.7446 -0.4686 0.1247 12822TIP3 OH295039 0.341 5.685 9.540 0.5485 -0.1407 0.1750 12822TIP3 H195040 0.295 5.768 9.553 -1.1875 -0.9142 -0.7469 12822TIP3 H295041 0.377 5.664 9.626 0.6378 1.3292 0.5293 12823TIP3 OH295042 1.314 9.782 10.207 0.2793 -0.1707 -0.3856 12823TIP3 H195043 1.357 9.724 10.145 1.9778 -0.9526 1.4243 12823TIP3 H295044 1.252 9.726 10.254 0.1509 0.0469 -0.2902 12824TIP3 OH295045 1.437 11.689 10.893 -0.5128 -0.5578 -0.1745 12824TIP3 H195046 1.460 11.655 10.807 0.6564 -0.2477 -0.0004 12824TIP3 H295047 1.383 11.766 10.875 -0.5293 -0.6736 -0.6256 12825TIP3 OH295048 4.456 7.407 12.943 1.0200 0.0843 -0.8308 12825TIP3 H195049 4.361 7.391 12.938 0.7930 1.4738 -1.7909 12825TIP3 H295050 4.490 7.335 12.995 -0.2458 -1.7339 -2.3826 12826TIP3 OH295051 8.086 9.422 11.931 -0.1846 -0.1924 -0.4232 12826TIP3 H195052 8.078 9.329 11.912 -3.2378 -0.1383 0.0518 12826TIP3 H295053 8.147 9.455 11.865 2.5715 -2.7786 0.5957 12827TIP3 OH295054 5.177 2.408 1.764 -0.4845 0.1952 0.2821 12827TIP3 H195055 5.142 2.422 1.852 -2.2630 -1.8977 -0.0078 12827TIP3 H295056 5.226 2.327 1.770 0.4169 0.6728 -0.4043 12828TIP3 OH295057 6.362 5.675 8.427 -0.0137 0.0816 0.0231 12828TIP3 H195058 6.423 5.711 8.363 3.0285 -0.1932 2.4884 12828TIP3 H295059 6.336 5.750 8.481 -1.1834 0.0381 -0.4538 12829TIP3 OH295060 6.759 11.231 12.528 0.1106 -0.3154 0.1303 12829TIP3 H195061 6.831 11.248 12.468 1.3572 -0.5640 1.5017 12829TIP3 H295062 6.728 11.144 12.504 -0.3806 0.1679 -1.0711 12830TIP3 OH295063 10.825 9.597 0.410 -0.4259 -0.1896 0.4478 12830TIP3 H195064 10.797 9.523 0.464 0.4468 -0.1331 1.0057 12830TIP3 H295065 10.898 9.635 0.458 0.2497 -0.0095 -0.6764 12831TIP3 OH295066 0.953 10.556 11.613 0.1719 0.4233 0.3095 12831TIP3 H195067 1.001 10.522 11.689 1.2211 0.3927 -0.3422 12831TIP3 H295068 0.940 10.479 11.558 -0.2490 0.5176 0.2777 12832TIP3 OH295069 4.862 5.380 4.039 -0.0021 -0.1688 -0.1123 12832TIP3 H195070 4.957 5.392 4.030 -0.1712 1.2867 -0.2507 12832TIP3 H295071 4.840 5.316 3.972 1.0551 -1.5556 0.8019 12833TIP3 OH295072 10.404 9.808 0.996 -0.0718 0.2808 -0.1328 12833TIP3 H195073 10.409 9.899 1.025 -0.3095 0.1176 0.4396 12833TIP3 H295074 10.323 9.803 0.945 -0.3894 0.2491 0.3680 12834TIP3 OH295075 9.927 2.087 8.884 -0.4263 -0.0727 -0.1042 12834TIP3 H195076 9.961 2.096 8.795 -3.8038 -0.0411 -1.5407 12834TIP3 H295077 9.946 2.171 8.925 0.1618 0.3498 -1.1959 12835TIP3 OH295078 10.705 4.720 2.528 -0.1169 -0.2726 -0.2401 12835TIP3 H195079 10.757 4.732 2.449 0.0050 0.3389 -0.0686 12835TIP3 H295080 10.646 4.648 2.506 0.5129 -0.7037 -0.5803 12836TIP3 OH295081 1.969 5.609 2.321 0.0388 0.0551 0.8049 12836TIP3 H195082 2.016 5.660 2.387 -0.8066 1.3720 0.4272 12836TIP3 H295083 2.038 5.565 2.271 0.7387 0.0639 1.7301 12837TIP3 OH295084 6.666 11.207 1.632 0.3893 0.3275 0.2121 12837TIP3 H195085 6.702 11.260 1.561 -0.4859 -1.7848 -1.9398 12837TIP3 H295086 6.742 11.179 1.683 0.9881 2.2486 0.4297 12838TIP3 OH295087 5.378 2.667 2.749 -0.1135 0.8008 -0.5132 12838TIP3 H195088 5.319 2.652 2.822 -0.6523 0.3774 -1.0291 12838TIP3 H295089 5.333 2.732 2.694 0.8067 2.0033 0.1113 12839TIP3 OH295090 1.804 6.029 12.006 -0.1853 -0.0641 0.3260 12839TIP3 H195091 1.712 6.055 11.997 0.0925 2.3959 2.8737 12839TIP3 H295092 1.810 5.995 12.095 1.3138 -0.5986 0.0460 12840TIP3 OH295093 8.435 2.762 2.926 0.5644 -0.2992 0.4682 12840TIP3 H195094 8.416 2.755 3.020 -2.6601 -0.2784 -0.0559 12840TIP3 H295095 8.350 2.754 2.884 1.4872 2.4464 -2.3453 12841TIP3 OH295096 9.452 3.802 0.492 0.1638 -0.0853 -0.0340 12841TIP3 H195097 9.521 3.740 0.468 0.9229 0.4209 0.7972 12841TIP3 H295098 9.472 3.881 0.443 -0.3122 -0.2092 -0.4332 12842TIP3 OH295099 6.828 4.134 8.475 -0.5242 -0.2092 0.1730 12842TIP3 H195100 6.738 4.147 8.503 -0.4210 0.8908 0.0328 12842TIP3 H295101 6.859 4.059 8.527 -1.4642 -0.5182 0.3081 12843TIP3 OH295102 10.938 5.249 3.966 0.4246 0.3357 -0.2408 12843TIP3 H195103 10.946 5.202 3.883 -0.9877 2.7328 -1.8398 12843TIP3 H295104 10.912 5.181 4.029 2.4732 -1.7287 -1.4635 12844TIP3 OH295105 7.989 0.843 2.059 0.2947 0.4238 -0.1191 12844TIP3 H195106 7.951 0.782 1.996 1.0449 0.2398 -0.4039 12844TIP3 H295107 7.994 0.794 2.140 -1.9529 1.0799 0.5040 12845TIP3 OH295108 4.259 1.955 0.416 0.8182 -0.4246 0.5452 12845TIP3 H195109 4.239 1.990 0.329 2.3222 1.4223 0.8748 12845TIP3 H295110 4.173 1.933 0.453 0.0527 0.0243 -0.8805 12846TIP3 OH295111 1.398 4.987 12.344 -0.1787 -0.1453 0.4252 12846TIP3 H195112 1.354 5.060 12.301 -2.5232 -0.8402 1.4751 12846TIP3 H295113 1.420 5.020 12.432 -0.5801 -0.4565 0.6465 12847TIP3 OH295114 8.589 9.572 4.028 -0.6213 0.1919 -0.1146 12847TIP3 H195115 8.521 9.556 4.094 0.3381 0.2149 0.9026 12847TIP3 H295116 8.665 9.600 4.078 0.6318 -1.3147 -1.0857 12848TIP3 OH295117 10.594 9.063 11.286 -0.4829 -0.2560 0.5395 12848TIP3 H195118 10.637 8.991 11.240 0.8129 -0.2791 1.7161 12848TIP3 H295119 10.654 9.087 11.356 -0.9760 1.8325 0.3415 12849TIP3 OH295120 4.787 3.439 3.204 -0.3078 0.9291 0.0570 12849TIP3 H195121 4.824 3.464 3.120 -1.8572 2.6529 -0.1819 12849TIP3 H295122 4.694 3.424 3.186 -0.9084 2.4303 1.6020 12850TIP3 OH295123 4.136 11.038 2.251 0.7010 -0.2863 0.3234 12850TIP3 H195124 4.079 11.082 2.187 1.4515 -0.0194 -0.1651 12850TIP3 H295125 4.079 10.972 2.291 0.7447 -1.8790 -2.0434 12851TIP3 OH295126 8.726 7.684 11.094 -0.0064 -0.4947 -0.4406 12851TIP3 H195127 8.766 7.624 11.031 -0.1680 -1.0120 -0.0590 12851TIP3 H295128 8.790 7.690 11.166 0.1401 0.0233 -0.6105 12852TIP3 OH295129 4.819 10.573 10.675 -0.2067 -0.0556 -0.4305 12852TIP3 H195130 4.866 10.616 10.746 -2.3950 1.6156 0.1129 12852TIP3 H295131 4.782 10.494 10.714 1.4450 -1.0137 -0.6884 12853TIP3 OH295132 3.838 2.628 1.536 -0.0013 0.2864 0.5926 12853TIP3 H195133 3.876 2.547 1.502 1.2440 0.8555 0.5660 12853TIP3 H295134 3.763 2.600 1.589 -0.1088 -0.8129 -0.1165 12854TIP3 OH295135 5.516 0.566 12.363 0.3667 -0.1651 -0.6012 12854TIP3 H195136 5.591 0.598 12.312 0.0217 -1.2159 -1.8328 12854TIP3 H295137 5.456 0.532 12.297 -1.6474 1.4912 0.2834 12855TIP3 OH295138 4.421 0.933 3.295 0.2420 -0.1610 -0.1624 12855TIP3 H195139 4.446 0.851 3.337 0.3549 -0.1177 -0.1473 12855TIP3 H295140 4.357 0.907 3.229 0.2446 -0.2560 -0.1274 12856TIP3 OH295141 9.374 0.222 9.710 -0.4193 0.6713 0.3526 12856TIP3 H195142 9.319 0.228 9.788 -1.5656 1.9272 -0.5015 12856TIP3 H295143 9.312 0.232 9.637 0.9030 1.8052 -0.6622 12857TIP3 OH295144 7.648 9.648 10.055 -0.4640 -0.1790 -0.3989 12857TIP3 H195145 7.741 9.668 10.063 -0.0681 -1.8581 -0.3601 12857TIP3 H295146 7.631 9.585 10.125 -1.6665 0.2263 -0.3107 12858TIP3 OH295147 6.642 11.289 11.507 0.3722 -0.1991 0.8837 12858TIP3 H195148 6.687 11.334 11.436 -0.9677 -2.3658 -1.5117 12858TIP3 H295149 6.706 11.285 11.578 2.1979 0.9938 -0.6093 12859TIP3 OH295150 4.302 3.851 1.040 0.6653 -0.9103 0.6100 12859TIP3 H195151 4.235 3.902 0.994 1.4234 0.4238 0.9238 12859TIP3 H295152 4.310 3.770 0.989 -0.2108 -0.5017 -0.2042 12860TIP3 OH295153 4.515 5.798 10.389 -0.6978 -0.5531 0.2229 12860TIP3 H195154 4.421 5.813 10.385 -0.6761 -0.4504 0.1280 12860TIP3 H295155 4.523 5.714 10.435 -0.9596 -1.9603 -2.0977 12861TIP3 OH295156 5.574 1.938 3.851 0.1815 0.4842 0.2057 12861TIP3 H195157 5.601 1.847 3.862 1.4867 0.9434 1.0775 12861TIP3 H295158 5.554 1.968 3.939 2.4910 1.8005 0.3708 12862TIP3 OH295159 9.846 3.193 1.744 -0.0142 -0.2324 0.0685 12862TIP3 H195160 9.837 3.253 1.671 0.3576 -0.0313 0.1855 12862TIP3 H295161 9.757 3.167 1.765 -0.1130 -0.4285 -0.5682 12863TIP3 OH295162 6.815 0.072 12.809 0.0337 0.2988 0.5177 12863TIP3 H195163 6.788 -0.009 12.854 0.9138 -1.3123 -1.6522 12863TIP3 H295164 6.845 0.129 12.879 0.7626 -1.8184 2.0435 12864TIP3 OH295165 11.541 1.014 1.026 -0.0503 -0.1880 -0.3936 12864TIP3 H195166 11.522 0.957 0.951 0.9249 -0.6221 -0.3189 12864TIP3 H295167 11.535 1.103 0.990 -0.2882 -0.3692 -0.8173 12865TIP3 OH295168 4.271 10.228 12.487 -0.7495 0.4377 0.2743 12865TIP3 H195169 4.230 10.244 12.402 -0.9262 1.5359 0.5506 12865TIP3 H295170 4.200 10.196 12.543 -1.0311 1.3604 0.4692 12866TIP3 OH295171 11.391 6.463 4.029 0.5348 0.4381 0.2883 12866TIP3 H195172 11.329 6.506 3.969 -0.3516 0.7338 1.3821 12866TIP3 H295173 11.468 6.520 4.028 0.9329 -0.0719 -1.2997 12867TIP3 OH295174 11.789 3.181 3.084 -0.6659 0.3699 0.0520 12867TIP3 H195175 11.790 3.188 2.988 0.0247 -2.0645 -0.1920 12867TIP3 H295176 11.873 3.217 3.112 -0.0464 -0.6388 -0.4562 12868TIP3 OH295177 11.214 9.965 4.797 -0.7826 -0.1265 -0.4775 12868TIP3 H195178 11.139 9.945 4.742 -1.5059 1.3137 -0.0740 12868TIP3 H295179 11.204 10.058 4.818 0.0124 -0.3916 1.2719 12869TIP3 OH295180 5.075 8.308 0.994 0.3564 0.4449 0.1295 12869TIP3 H195181 5.158 8.340 0.957 0.2331 1.0818 0.3794 12869TIP3 H295182 5.013 8.378 0.975 -0.3388 -0.4264 -0.8461 12870TIP3 OH295183 2.548 7.181 0.918 0.0531 0.8103 0.2681 12870TIP3 H195184 2.480 7.137 0.968 1.5939 -0.2583 1.5134 12870TIP3 H295185 2.569 7.120 0.847 3.5258 -1.6417 3.0657 12871TIP3 OH295186 6.095 4.464 9.927 0.2429 0.4647 -0.3058 12871TIP3 H195187 6.037 4.464 9.850 1.5073 0.3125 -1.2928 12871TIP3 H295188 6.127 4.374 9.932 2.4491 1.1197 -1.4196 12872TIP3 OH295189 5.753 6.619 1.697 0.5605 0.4765 -0.2958 12872TIP3 H195190 5.766 6.699 1.748 5.9788 -0.6151 0.6544 12872TIP3 H295191 5.756 6.549 1.762 1.8964 -0.6870 -1.5408 12873TIP3 OH295192 1.098 3.188 8.080 -0.9292 -1.1561 -0.3120 12873TIP3 H195193 1.030 3.139 8.033 0.4177 -1.9841 -1.5207 12873TIP3 H295194 1.170 3.195 8.016 -0.3839 0.8767 0.4470 12874TIP3 OH295195 0.885 6.411 12.605 0.3033 0.2185 0.3187 12874TIP3 H195196 0.922 6.360 12.678 -0.2123 0.1525 0.5358 12874TIP3 H295197 0.799 6.439 12.636 0.2555 0.5540 -0.1059 12875TIP3 OH295198 11.140 9.154 4.703 -0.0350 0.4822 0.0753 12875TIP3 H195199 11.069 9.196 4.654 0.3020 -0.4314 -1.2395 12875TIP3 H295200 11.145 9.204 4.784 -1.0908 1.5993 -0.5090 12876TIP3 OH295201 0.381 0.090 0.903 0.4586 0.0766 -0.3179 12876TIP3 H195202 0.342 0.022 0.959 1.6100 1.2125 1.9825 12876TIP3 H295203 0.422 0.041 0.832 1.5484 -1.7085 1.4519 12877TIP3 OH295204 0.476 5.298 10.963 0.2457 0.4620 0.2510 12877TIP3 H195205 0.424 5.349 10.901 -1.4195 -2.3886 -0.8769 12877TIP3 H295206 0.499 5.218 10.916 1.8769 -0.3334 2.2326 12878TIP3 OH295207 7.683 5.081 2.705 0.4471 -0.0823 0.2455 12878TIP3 H195208 7.710 5.110 2.618 -1.0075 -1.2062 -0.6237 12878TIP3 H295209 7.759 5.035 2.740 0.6115 -0.7841 -0.9945 12879TIP3 OH295210 10.557 10.774 2.376 -0.1431 0.1336 0.1802 12879TIP3 H195211 10.518 10.739 2.457 -2.6410 3.3643 0.5739 12879TIP3 H295212 10.651 10.767 2.390 -0.5072 -1.6293 2.3071 12880TIP3 OH295213 4.283 7.163 3.559 -0.2620 -0.0653 0.2535 12880TIP3 H195214 4.192 7.135 3.563 -0.1578 -0.8125 -1.6359 12880TIP3 H295215 4.334 7.082 3.557 0.2814 0.2789 -1.2438 12881TIP3 OH295216 6.470 8.349 2.859 0.2279 0.6021 0.1772 12881TIP3 H195217 6.405 8.398 2.808 -0.7686 -1.2099 -0.3939 12881TIP3 H295218 6.489 8.405 2.933 -0.5260 2.0416 -0.6662 12882TIP3 OH295219 4.834 2.705 4.566 0.6379 -0.1046 -0.0576 12882TIP3 H195220 4.766 2.772 4.564 -0.1991 -0.9163 0.3522 12882TIP3 H295221 4.883 2.724 4.645 -0.7734 -1.0609 1.1079 12883TIP3 OH295222 10.545 8.870 3.789 0.6666 -0.3002 0.1949 12883TIP3 H195223 10.603 8.904 3.858 0.3751 2.5137 -0.8126 12883TIP3 H295224 10.569 8.778 3.781 2.2854 -0.1722 2.4612 12884TIP3 OH295225 11.330 9.786 4.297 0.1565 0.1418 0.2942 12884TIP3 H195226 11.324 9.735 4.217 -2.8823 0.3057 0.3118 12884TIP3 H295227 11.424 9.793 4.314 0.7911 -2.5416 -1.5094 12885TIP3 OH295228 7.290 3.247 12.689 -0.3024 0.6035 0.4584 12885TIP3 H195229 7.223 3.305 12.654 -1.8896 -0.1095 2.1328 12885TIP3 H295230 7.369 3.268 12.639 -1.6556 1.7696 -1.2962 12886TIP3 OH295231 6.734 3.928 3.031 0.0192 -0.6470 0.1270 12886TIP3 H195232 6.655 3.885 2.999 -0.4713 -1.7683 2.5457 12886TIP3 H295233 6.738 3.903 3.124 2.1695 0.9680 0.5458 12887TIP3 OH295234 2.987 11.688 11.561 0.5172 0.0174 -0.3047 12887TIP3 H195235 2.991 11.616 11.498 0.5176 -1.8787 1.7604 12887TIP3 H295236 2.919 11.746 11.527 -1.4650 -2.3599 -0.6506 12888TIP3 OH295237 4.565 11.820 0.555 -0.6215 0.4476 -0.1751 12888TIP3 H195238 4.545 11.868 0.636 2.3611 0.4319 0.6932 12888TIP3 H295239 4.484 11.822 0.505 -1.6671 3.2317 1.4326 12889TIP3 OH295240 8.845 6.320 9.869 0.0988 0.2630 0.2118 12889TIP3 H195241 8.895 6.258 9.816 -0.8878 -0.1094 -0.2893 12889TIP3 H295242 8.787 6.364 9.807 1.7087 2.6909 0.2933 12890TIP3 OH295243 9.187 0.156 2.276 0.1792 0.1480 -0.1366 12890TIP3 H195244 9.200 0.158 2.371 0.9991 -1.1145 -0.2025 12890TIP3 H295245 9.228 0.237 2.245 2.1465 -0.6129 0.3451 12891TIP3 OH295246 5.514 1.985 8.952 0.1024 0.0702 -0.1554 12891TIP3 H195247 5.538 1.921 8.884 -1.5681 -0.5576 -0.2105 12891TIP3 H295248 5.545 2.069 8.918 0.9628 -0.4881 -0.8058 12892TIP3 OH295249 2.004 0.299 2.593 0.0127 -0.4322 -0.2404 12892TIP3 H195250 2.005 0.273 2.501 0.3704 -0.6351 -0.1822 12892TIP3 H295251 1.978 0.391 2.592 0.0654 -0.4208 -0.5484 12893TIP3 OH295252 2.652 7.670 2.297 0.6217 0.0579 -0.1534 12893TIP3 H195253 2.654 7.644 2.390 1.3992 -0.7052 -0.3643 12893TIP3 H295254 2.571 7.720 2.288 -0.6534 -1.7837 0.4378 12894TIP3 OH295255 1.925 9.278 12.106 -0.1083 0.2802 -0.0812 12894TIP3 H195256 1.894 9.300 12.194 -3.0526 0.1001 -0.9720 12894TIP3 H295257 1.891 9.190 12.089 0.8742 0.0871 -1.2169 12895TIP3 OH295258 7.483 5.368 3.851 0.4549 -0.2432 -0.0427 12895TIP3 H195259 7.441 5.283 3.846 1.0887 -0.4959 -2.6105 12895TIP3 H295260 7.412 5.431 3.840 -0.0861 -0.3520 2.3729 12896TIP3 OH295261 0.591 5.060 12.880 0.3765 -0.1767 -0.3770 12896TIP3 H195262 0.509 5.083 12.836 0.5832 2.0322 0.2733 12896TIP3 H295263 0.645 5.020 12.812 -0.6375 -0.1758 -1.2027 12897TIP3 OH295264 3.358 7.060 8.175 -0.5366 0.3203 -0.1992 12897TIP3 H195265 3.378 7.149 8.143 1.8545 -0.4523 -1.0855 12897TIP3 H295266 3.289 7.029 8.117 -0.5220 1.1497 -0.6894 12898TIP3 OH295267 11.718 7.274 1.270 -0.2186 -0.3257 0.3377 12898TIP3 H195268 11.687 7.341 1.208 -0.2188 0.5701 1.2872 12898TIP3 H295269 11.647 7.267 1.334 -0.1903 -1.2113 0.2832 12899TIP3 OH295270 9.024 9.719 8.743 0.1075 0.1229 -1.1142 12899TIP3 H195271 9.071 9.644 8.706 1.9417 -0.5156 2.1403 12899TIP3 H295272 9.074 9.742 8.821 -3.1997 1.6217 0.7358 12900TIP3 OH295273 9.628 2.179 3.070 -0.4628 0.3443 0.2342 12900TIP3 H195274 9.554 2.154 3.015 -0.5533 0.7879 0.1506 12900TIP3 H295275 9.693 2.110 3.056 -0.4208 0.5326 -0.5482 12901TIP3 OH295276 0.462 9.523 3.654 0.2119 -0.3831 0.2182 12901TIP3 H195277 0.546 9.550 3.691 0.0873 0.5990 -0.1936 12901TIP3 H295278 0.436 9.595 3.597 -1.3239 -0.2561 1.0068 12902TIP3 OH295279 7.860 8.624 11.905 -0.1238 -0.1127 -0.0758 12902TIP3 H195280 7.948 8.634 11.942 -0.7896 1.3914 1.2066 12902TIP3 H295281 7.842 8.530 11.909 0.5961 -0.2041 1.6415 12903TIP3 OH295282 1.288 6.257 12.491 0.0960 0.4393 -0.1306 12903TIP3 H195283 1.311 6.257 12.583 0.5387 1.2318 -0.2357 12903TIP3 H295284 1.299 6.165 12.464 -1.2897 -0.0492 0.8903 12904TIP3 OH295285 11.642 0.390 2.915 -0.0875 -0.1216 -0.6259 12904TIP3 H195286 11.561 0.362 2.872 -0.6348 0.4757 -0.0117 12904TIP3 H295287 11.620 0.474 2.954 1.8310 1.8967 -3.4641 12905TIP3 OH295288 5.949 2.191 10.489 -0.2507 -0.2433 0.1390 12905TIP3 H195289 5.893 2.114 10.479 0.2996 -0.6438 0.1459 12905TIP3 H295290 5.954 2.228 10.401 1.1707 -1.3950 -0.2941 12906TIP3 OH295291 5.024 0.112 1.438 -0.6510 -0.9194 0.5672 12906TIP3 H195292 5.084 0.094 1.510 0.1925 -1.2382 -0.1860 12906TIP3 H295293 5.081 0.126 1.363 -1.2953 2.9766 0.6299 12907TIP3 OH295294 4.033 2.673 8.809 0.0022 -0.2853 -0.4567 12907TIP3 H195295 3.987 2.618 8.872 0.7266 -0.4523 -0.0706 12907TIP3 H295296 3.966 2.695 8.744 -0.7435 -0.1513 0.3358 12908TIP3 OH295297 1.398 5.275 11.415 -0.0397 -0.1285 0.7720 12908TIP3 H195298 1.487 5.245 11.398 -0.2701 0.4154 -1.7564 12908TIP3 H295299 1.349 5.194 11.433 0.5126 -0.6899 -0.1476 12909TIP3 OH295300 10.769 9.155 9.229 0.3624 0.4507 0.3395 12909TIP3 H195301 10.782 9.195 9.315 -0.3369 0.9823 0.2095 12909TIP3 H295302 10.823 9.208 9.170 3.4751 -1.8574 0.8789 12910TIP3 OH295303 5.693 5.092 9.675 -0.1244 0.2669 0.4738 12910TIP3 H195304 5.620 5.138 9.717 -1.5115 -1.9861 0.6811 12910TIP3 H295305 5.652 5.039 9.607 1.3029 -1.1120 0.6430 12911TIP3 OH295306 3.376 11.745 2.144 0.0549 -0.2314 0.9277 12911TIP3 H195307 3.289 11.723 2.110 -0.1735 -0.8657 1.8717 12911TIP3 H295308 3.419 11.792 2.072 -0.4038 -1.4896 -0.2038 12912TIP3 OH295309 1.423 9.845 10.804 -0.2777 -0.3293 0.0110 12912TIP3 H195310 1.394 9.771 10.858 1.8567 -1.2407 0.0271 12912TIP3 H295311 1.399 9.820 10.715 4.1121 -3.3116 -0.6573 12913TIP3 OH295312 5.182 0.785 0.787 0.5893 -0.0022 -0.4697 12913TIP3 H195313 5.137 0.734 0.720 0.0005 -1.7265 1.1530 12913TIP3 H295314 5.165 0.738 0.869 0.9257 2.2394 0.9821 12914TIP3 OH295315 1.624 6.031 3.267 -0.1135 0.7639 0.0195 12914TIP3 H195316 1.688 6.093 3.233 0.1390 0.1853 -0.5932 12914TIP3 H295317 1.676 5.969 3.318 -0.1058 0.0258 -0.8598 12915TIP3 OH295318 4.999 4.982 7.966 0.2532 0.0615 -0.1028 12915TIP3 H195319 4.948 4.931 7.903 0.0121 0.8057 -0.5273 12915TIP3 H295320 5.039 4.917 8.024 0.4091 -0.6281 -0.9737 12916TIP3 OH295321 0.698 6.610 0.958 0.4216 -0.0459 -0.1890 12916TIP3 H195322 0.684 6.590 1.051 0.9022 -0.0428 -0.1139 12916TIP3 H295323 0.616 6.651 0.930 0.5514 0.6676 0.4317 12917TIP3 OH295324 2.562 8.976 3.653 0.2264 0.1371 0.2264 12917TIP3 H195325 2.615 9.047 3.689 2.2869 -1.3218 0.2094 12917TIP3 H295326 2.495 9.020 3.600 0.0765 2.1247 1.9497 12918TIP3 OH295327 6.948 4.895 8.720 -0.3901 0.1539 0.0682 12918TIP3 H195328 6.872 4.878 8.663 0.0133 -1.9094 0.0689 12918TIP3 H295329 7.009 4.825 8.699 1.7887 2.0442 -0.3008 12919TIP3 OH295330 6.187 7.120 4.088 -0.6278 0.4130 -0.7072 12919TIP3 H195331 6.242 7.087 4.159 0.2376 1.4540 -0.8651 12919TIP3 H295332 6.236 7.100 4.008 -1.3944 -0.3694 -0.9934 12920TIP3 OH295333 9.605 7.822 0.385 0.2980 0.0591 -0.2401 12920TIP3 H195334 9.529 7.816 0.443 -0.7413 -3.4569 -1.6987 12920TIP3 H295335 9.677 7.786 0.436 -0.1176 -0.9870 -0.3705 12921TIP3 OH295336 5.881 10.151 4.195 0.4302 0.0948 -0.3266 12921TIP3 H195337 5.817 10.109 4.252 0.2167 0.0879 -0.5723 12921TIP3 H295338 5.962 10.150 4.246 -0.0517 1.2587 0.4989 12922TIP3 OH295339 3.110 10.498 0.715 0.0280 -0.0862 -0.0346 12922TIP3 H195340 3.057 10.559 0.766 0.5763 0.5535 -0.2164 12922TIP3 H295341 3.167 10.457 0.780 0.3258 0.3058 -0.0441 12923TIP3 OH295342 8.441 1.931 3.461 -0.6980 -0.0259 0.2084 12923TIP3 H195343 8.379 1.978 3.405 -0.6199 0.4898 0.5487 12923TIP3 H295344 8.527 1.954 3.427 -0.6161 0.9197 1.0114 12924TIP3 OH295345 1.535 8.725 9.348 -0.0769 0.1490 0.1359 12924TIP3 H195346 1.500 8.814 9.343 -0.4127 0.0134 0.0802 12924TIP3 H295347 1.471 8.671 9.302 0.7060 0.0458 -0.8997 12925TIP3 OH295348 11.347 0.880 11.155 0.3894 -0.1081 -0.4213 12925TIP3 H195349 11.307 0.886 11.241 -0.2383 -1.6630 -0.5863 12925TIP3 H295350 11.425 0.936 11.161 0.5839 -0.5108 1.2859 12926TIP3 OH295351 8.539 0.015 12.283 -0.1541 -0.5136 -0.5586 12926TIP3 H195352 8.619 -0.035 12.298 -0.1749 -0.5638 -0.6115 12926TIP3 H295353 8.569 0.104 12.268 -0.0254 -0.7387 -1.7296 12927TIP3 OH295354 2.315 5.267 1.753 -0.1846 0.4707 0.0220 12927TIP3 H195355 2.228 5.309 1.757 -0.4371 -0.1160 2.7053 12927TIP3 H295356 2.358 5.293 1.834 1.9704 0.2632 -0.9811 12928TIP3 OH295357 11.047 6.584 2.935 0.2434 0.7982 -0.3929 12928TIP3 H195358 11.104 6.645 2.982 -1.7429 1.1159 1.7692 12928TIP3 H295359 11.051 6.503 2.985 0.4178 0.1343 -1.4526 12929TIP3 OH295360 5.016 9.971 9.151 0.7603 0.7315 -0.5223 12929TIP3 H195361 5.063 9.992 9.070 0.9077 1.3618 -0.2782 12929TIP3 H295362 5.075 9.913 9.199 0.3711 -0.2369 -1.1783 12930TIP3 OH295363 3.974 1.074 9.527 0.9864 -0.0730 -0.3343 12930TIP3 H195364 4.013 1.091 9.613 1.9731 1.9836 -1.1276 12930TIP3 H295365 3.957 1.161 9.490 -2.1116 -0.8692 -1.0849 12931TIP3 OH295366 3.140 10.174 9.570 0.0172 0.0541 0.4527 12931TIP3 H195367 3.102 10.091 9.540 1.6360 -0.4670 -0.2304 12931TIP3 H295368 3.064 10.225 9.601 -1.1755 -1.1129 -0.4341 12932TIP3 OH295369 1.917 9.963 2.745 0.0644 0.3501 -0.0325 12932TIP3 H195370 1.934 9.872 2.720 1.0189 0.3844 0.4667 12932TIP3 H295371 1.822 9.971 2.740 -0.0277 -0.6628 -0.1246 12933TIP3 OH295372 8.450 1.991 8.722 -0.1716 -0.2650 1.1626 12933TIP3 H195373 8.498 2.058 8.770 0.3717 0.3792 -0.2317 12933TIP3 H295374 8.514 1.955 8.660 -1.5147 0.8613 -0.9847 12934TIP3 OH295375 8.913 0.495 3.516 -0.5279 0.3680 0.1544 12934TIP3 H195376 8.941 0.404 3.506 0.6793 0.7094 0.3093 12934TIP3 H295377 8.977 0.546 3.467 0.7750 1.3955 2.7588 12935TIP3 OH295378 0.755 9.100 4.489 0.3744 -0.5585 -0.2879 12935TIP3 H195379 0.804 9.035 4.541 -0.9456 -1.0274 0.4166 12935TIP3 H295380 0.668 9.062 4.478 0.0664 0.3753 -1.2823 12936TIP3 OH295381 9.575 7.394 9.236 0.9766 0.0216 0.0008 12936TIP3 H195382 9.560 7.302 9.212 -0.7244 0.2541 0.0953 12936TIP3 H295383 9.588 7.439 9.153 -0.1837 0.0241 -0.1869 12937TIP3 OH295384 6.272 2.164 11.169 -0.1403 -0.2594 -0.5568 12937TIP3 H195385 6.201 2.100 11.180 0.5989 -0.9865 0.0936 12937TIP3 H295386 6.258 2.200 11.082 -1.0696 -0.6984 -0.6015 12938TIP3 OH295387 7.227 9.659 11.989 -0.2461 -0.3408 0.0838 12938TIP3 H195388 7.305 9.634 11.940 0.5012 1.2594 0.4072 12938TIP3 H295389 7.259 9.682 12.076 -0.9732 0.8754 0.0582 12939TIP3 OH295390 6.351 5.232 2.332 0.6999 -0.5849 0.3348 12939TIP3 H195391 6.270 5.189 2.356 0.8633 -1.1092 -0.0423 12939TIP3 H295392 6.329 5.282 2.253 0.3511 0.5494 1.1157 12940TIP3 OH295393 1.032 11.137 0.856 0.3479 0.0761 0.0839 12940TIP3 H195394 0.938 11.140 0.839 0.3724 2.1311 0.0260 12940TIP3 H295395 1.063 11.224 0.830 2.2240 -0.4929 0.3268 12941TIP3 OH295396 1.769 3.681 12.851 0.7049 0.0591 -0.8116 12941TIP3 H195397 1.679 3.650 12.839 0.1391 1.3856 -0.1875 12941TIP3 H295398 1.780 3.687 12.945 1.5958 -0.4703 -0.8752 12942TIP3 OH295399 2.205 9.782 4.850 0.1639 0.4886 -0.0715 12942TIP3 H195400 2.247 9.866 4.868 -0.5212 0.5454 1.4420 12942TIP3 H295401 2.122 9.805 4.808 0.2456 0.5456 -0.2006 12943TIP3 OH295402 3.657 6.489 11.042 0.2869 -0.3703 0.4623 12943TIP3 H195403 3.701 6.473 11.125 0.8090 1.4533 0.5794 12943TIP3 H295404 3.573 6.528 11.066 1.2893 2.2030 0.2110 12944TIP3 OH295405 7.457 3.518 0.835 0.0951 0.0786 0.2824 12944TIP3 H195406 7.547 3.544 0.814 0.5133 0.1297 2.0193 12944TIP3 H295407 7.466 3.462 0.912 -1.4296 0.7250 0.9563 12945TIP3 OH295408 8.833 2.759 9.081 0.2246 0.4999 0.3430 12945TIP3 H195409 8.761 2.820 9.099 0.0719 0.1877 0.8150 12945TIP3 H295410 8.907 2.794 9.130 0.4819 0.9772 -0.3691 12946TIP3 OH295411 11.468 8.277 3.520 -0.3371 0.0076 0.3477 12946TIP3 H195412 11.539 8.335 3.545 -0.3335 -0.3272 1.1791 12946TIP3 H295413 11.484 8.196 3.570 -0.9254 -0.3095 0.0431 12947TIP3 OH295414 4.761 2.585 11.669 0.2306 0.3301 0.0266 12947TIP3 H195415 4.803 2.533 11.600 1.8428 0.9351 0.4929 12947TIP3 H295416 4.711 2.651 11.621 -1.3095 -1.2034 -0.5628 12948TIP3 OH295417 3.693 6.559 2.121 0.5774 0.6122 -0.5083 12948TIP3 H195418 3.682 6.514 2.205 1.1494 -0.7670 -1.1356 12948TIP3 H295419 3.649 6.643 2.133 0.9729 0.6128 1.2898 12949TIP3 OH295420 2.799 3.046 10.648 0.4268 0.4804 0.4959 12949TIP3 H195421 2.825 3.060 10.556 -1.3474 -0.5751 -0.2177 12949TIP3 H295422 2.847 2.967 10.674 -0.9052 -0.6883 -0.3916 12950TIP3 OH295423 10.549 1.421 3.875 0.1653 -0.0862 0.1701 12950TIP3 H195424 10.609 1.418 3.800 1.9996 1.5976 1.4406 12950TIP3 H295425 10.558 1.511 3.909 -2.2576 -0.1227 1.1333 12951TIP3 OH295426 10.517 8.848 2.400 -0.0837 0.1459 0.1370 12951TIP3 H195427 10.448 8.867 2.464 -0.1644 -2.0591 0.8005 12951TIP3 H295428 10.581 8.796 2.449 -1.2855 -3.7229 -1.9813 12952TIP3 OH295429 3.370 1.421 4.825 -0.2589 -0.1014 0.6139 12952TIP3 H195430 3.407 1.509 4.828 0.2660 -0.3361 2.3847 12952TIP3 H295431 3.445 1.363 4.840 -0.7304 -0.8001 0.3183 12953TIP3 OH295432 7.047 0.227 4.740 0.5509 -0.2831 0.1760 12953TIP3 H195433 6.968 0.222 4.687 -0.6477 0.4012 1.7771 12953TIP3 H295434 7.074 0.318 4.734 2.3034 -0.8585 -1.7514 12954TIP3 OH295435 0.052 4.219 2.064 -0.1194 -0.7269 -0.3877 12954TIP3 H195436 0.094 4.262 1.990 0.7289 -1.1673 -0.1782 12954TIP3 H295437 -0.021 4.171 2.026 -1.1453 0.9207 -0.6156 12955TIP3 OH295438 0.410 2.585 2.460 0.3734 0.0042 -0.4541 12955TIP3 H195439 0.408 2.680 2.473 1.0585 0.0655 -0.7290 12955TIP3 H295440 0.356 2.571 2.382 -0.2573 0.0973 -0.0345 12956TIP3 OH295441 10.054 11.845 9.778 -0.4282 -0.7196 -0.1440 12956TIP3 H195442 9.958 11.840 9.778 -0.4130 -0.9991 -0.5372 12956TIP3 H295443 10.079 11.829 9.870 -0.6715 -2.2396 -0.3194 12957TIP3 OH295444 0.720 11.012 3.638 0.3662 0.0123 0.0257 12957TIP3 H195445 0.757 11.097 3.662 0.9204 -0.0315 -0.6227 12957TIP3 H295446 0.649 11.033 3.578 1.0024 -0.0074 -0.7458 12958TIP3 OH295447 3.023 1.636 9.485 0.2357 -0.0919 0.1420 12958TIP3 H195448 3.015 1.547 9.518 -1.6739 0.7918 2.3797 12958TIP3 H295449 2.983 1.633 9.398 0.7370 -1.5265 -0.0616 12959TIP3 OH295450 0.228 2.856 4.175 0.4538 -0.1008 0.3675 12959TIP3 H195451 0.139 2.863 4.140 0.6892 0.7796 -0.0930 12959TIP3 H295452 0.216 2.840 4.269 -0.1896 0.6250 0.4190 12960TIP3 OH295453 6.645 1.522 12.283 -0.1610 -0.3128 0.1417 12960TIP3 H195454 6.681 1.559 12.364 -0.0069 0.3553 -0.2199 12960TIP3 H295455 6.703 1.555 12.214 -0.7550 -0.2154 -0.3209 12961TIP3 OH295456 4.853 0.161 12.174 -0.7690 -0.3148 -0.0337 12961TIP3 H195457 4.802 0.127 12.247 -0.5039 -0.6169 0.0164 12961TIP3 H295458 4.862 0.086 12.115 -0.5497 -0.2096 -0.1339 12962TIP3 OH295459 5.161 9.560 8.932 0.0182 0.1615 0.4484 12962TIP3 H195460 5.066 9.554 8.920 -0.6074 2.5901 2.9134 12962TIP3 H295461 5.192 9.605 8.853 -1.1124 0.5555 0.2000 12963TIP3 OH295462 8.613 6.748 1.957 0.0575 0.7077 -0.0040 12963TIP3 H195463 8.605 6.667 2.007 -0.6221 0.8562 0.1319 12963TIP3 H295464 8.638 6.814 2.022 2.2615 0.3188 -0.3643 12964TIP3 OH295465 5.397 2.578 0.980 -0.0905 -0.3074 0.5759 12964TIP3 H195466 5.464 2.642 1.004 -0.8833 0.5467 0.5521 12964TIP3 H295467 5.447 2.501 0.950 0.9184 0.9366 -1.1316 12965TIP3 OH295468 3.291 2.484 12.043 0.0576 -0.1862 0.1222 12965TIP3 H195469 3.327 2.502 11.957 0.1528 0.4297 0.2885 12965TIP3 H295470 3.287 2.388 12.048 -0.4837 -0.2150 -0.7775 12966TIP3 OH295471 0.980 3.465 8.356 0.1688 -0.0242 -0.1524 12966TIP3 H195472 1.073 3.488 8.363 0.1173 0.3565 -0.7131 12966TIP3 H295473 0.979 3.370 8.367 0.8142 -0.2503 -1.7778 12967TIP3 OH295474 1.830 6.145 9.552 0.1629 0.1922 -0.1414 12967TIP3 H195475 1.741 6.146 9.588 -0.5752 -0.0187 -1.8454 12967TIP3 H295476 1.821 6.101 9.467 1.7755 0.7663 -0.6515 12968TIP3 OH295477 8.462 3.879 2.809 -0.2736 -0.3436 -0.0726 12968TIP3 H195478 8.432 3.965 2.781 -2.4618 -0.7385 0.8738 12968TIP3 H295479 8.551 3.872 2.773 -0.0693 2.2376 -0.2491 12969TIP3 OH295480 5.959 0.956 10.737 -0.2842 0.2829 0.1039 12969TIP3 H195481 5.920 0.870 10.754 2.6320 -1.0385 0.7751 12969TIP3 H295482 5.916 1.014 10.800 -1.4349 -0.9569 0.5267 12970TIP3 OH295483 11.449 2.860 9.936 0.4404 0.0498 0.2393 12970TIP3 H195484 11.470 2.938 9.987 0.1388 -0.5226 1.2859 12970TIP3 H295485 11.398 2.806 9.997 1.5109 -1.4110 -0.1268 12971TIP3 OH295486 3.591 11.648 1.267 -0.1271 0.9218 -0.2668 12971TIP3 H195487 3.660 11.697 1.221 3.6278 -0.1465 3.5557 12971TIP3 H295488 3.616 11.556 1.255 -1.7990 0.3958 0.0856 12972TIP3 OH295489 6.396 6.806 11.060 0.1074 -0.8749 -0.1827 12972TIP3 H195490 6.338 6.765 10.996 -0.7289 1.3806 -0.9616 12972TIP3 H295491 6.341 6.818 11.138 -0.6188 1.3678 -0.9588 12973TIP3 OH295492 6.633 4.921 11.485 0.4680 -0.6309 -0.4864 12973TIP3 H195493 6.651 4.907 11.578 0.7528 0.1721 -0.4187 12973TIP3 H295494 6.702 4.979 11.455 0.9801 -1.6906 -1.4577 12974TIP3 OH295495 8.363 5.680 3.001 0.1641 0.3597 0.0284 12974TIP3 H195496 8.328 5.699 3.087 1.3632 -1.2141 0.9280 12974TIP3 H295497 8.290 5.696 2.941 -1.2851 -0.3452 1.5197 12975TIP3 OH295498 2.788 1.772 11.530 0.1773 0.0481 0.7293 12975TIP3 H195499 2.813 1.753 11.620 0.1993 -0.8509 0.5428 12975TIP3 H295500 2.701 1.733 11.520 0.7344 -1.0625 -0.0193 12976TIP3 OH295501 2.872 9.840 11.260 -0.4297 -0.2171 0.0475 12976TIP3 H195502 2.823 9.882 11.330 -2.0369 1.2771 -1.8532 12976TIP3 H295503 2.935 9.907 11.231 -0.7329 -0.3005 -0.8338 12977TIP3 OH295504 6.084 6.758 11.831 0.3314 0.2787 0.5732 12977TIP3 H195505 6.102 6.844 11.869 0.9180 0.1888 0.5168 12977TIP3 H295506 6.125 6.761 11.744 -0.3429 0.2204 0.2519 12978TIP3 OH295507 10.187 9.649 1.783 0.4552 -0.5055 -0.3327 12978TIP3 H195508 10.211 9.666 1.692 0.8803 -1.7058 -0.4578 12978TIP3 H295509 10.154 9.559 1.783 1.0063 -0.7313 0.7889 12979TIP3 OH295510 2.974 6.024 0.988 -0.2165 -0.1021 -0.4167 12979TIP3 H195511 3.061 6.061 0.972 -0.2746 0.7679 1.0994 12979TIP3 H295512 2.913 6.095 0.968 -0.4608 -0.0858 0.3542 12980TIP3 OH295513 5.264 6.471 12.245 0.1839 0.1065 0.1775 12980TIP3 H195514 5.326 6.457 12.173 -0.7177 -2.9285 -0.1567 12980TIP3 H295515 5.320 6.488 12.321 1.3022 0.1409 -0.6132 12981TIP3 OH295516 6.280 3.705 4.424 0.2472 -0.2573 -0.7715 12981TIP3 H195517 6.232 3.785 4.448 -0.9847 -1.0431 -0.4990 12981TIP3 H295518 6.333 3.685 4.501 0.9127 0.5431 -1.0144 12982TIP3 OH295519 10.383 5.917 10.873 0.3963 -0.0023 -0.3308 12982TIP3 H195520 10.428 5.832 10.863 -0.0727 -0.3145 0.2100 12982TIP3 H295521 10.344 5.933 10.787 0.1835 -0.5124 -0.3334 12983TIP3 OH295522 11.210 5.390 8.491 -0.1762 -0.2528 0.0840 12983TIP3 H195523 11.292 5.341 8.496 -0.4696 -0.7065 0.5080 12983TIP3 H295524 11.198 5.407 8.398 -0.5853 -1.8621 -0.1858 12984TIP3 OH295525 7.528 10.053 0.477 -0.1548 0.1779 0.3324 12984TIP3 H195526 7.520 10.086 0.388 -1.1680 1.2792 0.7976 12984TIP3 H295527 7.520 10.132 0.532 -0.0306 -0.5386 1.4035 12985TIP3 OH295528 10.245 11.659 4.256 0.1735 -0.2100 -0.2795 12985TIP3 H195529 10.325 11.683 4.210 0.8408 -0.3161 0.7848 12985TIP3 H295530 10.224 11.735 4.310 2.1419 -1.6727 2.8977 12986TIP3 OH295531 10.340 7.545 2.494 0.3015 0.5051 0.3484 12986TIP3 H195532 10.393 7.580 2.566 -1.5329 0.7691 1.6468 12986TIP3 H295533 10.303 7.623 2.452 0.7736 0.3175 -0.4490 12987TIP3 OH295534 2.237 9.357 3.665 -0.1351 0.6294 -0.2689 12987TIP3 H195535 2.279 9.428 3.713 -0.0127 0.4278 -0.0785 12987TIP3 H295536 2.150 9.350 3.703 1.1034 -1.8911 2.4216 12988TIP3 OH295537 1.365 6.522 9.679 -0.2838 -0.3783 0.2529 12988TIP3 H195538 1.373 6.584 9.607 -0.9263 0.1303 0.6136 12988TIP3 H295539 1.312 6.451 9.644 1.2775 -1.2454 -0.4844 12989TIP3 OH295540 7.313 1.466 9.467 0.0814 -0.3860 0.2610 12989TIP3 H195541 7.239 1.413 9.496 -0.7471 0.6104 0.0445 12989TIP3 H295542 7.377 1.459 9.537 -1.0809 0.3972 1.4385 12990TIP3 OH295543 5.145 2.426 7.875 -0.5334 -0.3463 -0.0895 12990TIP3 H195544 5.213 2.462 7.932 0.2635 -1.1365 -0.5282 12990TIP3 H295545 5.157 2.472 7.792 -1.8032 0.9292 0.3955 12991TIP3 OH295546 8.356 5.698 12.482 0.4727 0.1275 0.3683 12991TIP3 H195547 8.268 5.664 12.468 -0.3004 2.1756 -0.1408 12991TIP3 H295548 8.355 5.730 12.572 -0.0084 1.9708 -0.2515 12992TIP3 OH295549 10.766 8.645 3.580 -0.0625 -0.3015 0.3754 12992TIP3 H195550 10.842 8.591 3.559 -0.2088 -0.3069 -0.1490 12992TIP3 H295551 10.803 8.720 3.627 0.4417 0.3460 -0.9865 12993TIP3 OH295552 0.548 6.626 12.363 0.2794 0.2783 -0.5895 12993TIP3 H195553 0.542 6.538 12.326 1.7120 0.2118 -0.7051 12993TIP3 H295554 0.631 6.660 12.330 -0.4059 1.8024 -0.8079 12994TIP3 OH295555 5.677 0.890 3.070 0.0329 -0.0523 -0.1510 12994TIP3 H195556 5.600 0.891 3.012 -0.0110 2.4103 -0.1688 12994TIP3 H295557 5.751 0.886 3.010 -0.0386 -1.0316 -0.1916 12995TIP3 OH295558 4.812 2.956 3.212 0.3759 -0.0400 -0.2661 12995TIP3 H195559 4.769 2.874 3.189 0.6855 -0.6756 1.3074 12995TIP3 H295560 4.866 2.977 3.136 -0.0782 -1.0352 -0.8769 12996TIP3 OH295561 0.558 6.338 12.296 0.8777 0.0625 -0.1264 12996TIP3 H195562 0.517 6.253 12.309 1.2393 0.1338 1.8462 12996TIP3 H295563 0.573 6.344 12.202 0.0889 -1.6841 -0.4013 12997TIP3 OH295564 7.518 7.878 11.736 0.3050 -0.6013 0.6869 12997TIP3 H195565 7.482 7.810 11.793 -0.2675 -0.4096 0.5614 12997TIP3 H295566 7.544 7.831 11.657 -0.0602 -0.6851 0.6134 12998TIP3 OH295567 3.207 11.213 11.876 -0.4077 0.8381 0.6955 12998TIP3 H195568 3.181 11.302 11.853 1.3749 0.7296 -2.2915 12998TIP3 H295569 3.144 11.157 11.831 -0.7929 0.5550 1.5628 12999TIP3 OH295570 7.068 8.968 2.633 0.0904 -0.1180 -0.5132 12999TIP3 H195571 6.991 8.923 2.668 -1.4764 1.7016 -1.4435 12999TIP3 H295572 7.128 8.973 2.708 -1.1269 -0.6156 0.5452 13000TIP3 OH295573 9.678 8.511 4.509 -0.2112 0.1076 0.8535 13000TIP3 H195574 9.674 8.606 4.496 -1.7684 -0.2495 -2.1502 13000TIP3 H295575 9.603 8.492 4.565 -1.4579 0.4471 -0.6352 13001TIP3 OH295576 10.596 2.999 4.002 -0.4490 0.5071 0.3406 13001TIP3 H195577 10.557 3.083 4.025 -0.2478 1.5551 -2.6963 13001TIP3 H295578 10.683 3.021 3.968 -0.3835 -0.8907 -0.4898 13002TIP3 OH295579 11.555 11.520 3.863 0.5509 0.0331 -0.0156 13002TIP3 H195580 11.527 11.434 3.894 0.0012 0.2487 0.0925 13002TIP3 H295581 11.629 11.501 3.805 -0.1911 -0.6131 -0.7957 13003TIP3 OH295582 1.768 2.627 12.378 -0.1116 0.3911 -0.1572 13003TIP3 H195583 1.838 2.679 12.337 -0.4566 0.8391 -0.1919 13003TIP3 H295584 1.695 2.635 12.317 0.0583 -0.7569 -0.5269 13004TIP3 OH295585 3.412 11.157 9.302 -0.6463 -0.1727 0.4097 13004TIP3 H195586 3.392 11.128 9.213 0.1489 -0.9063 0.4542 13004TIP3 H295587 3.436 11.076 9.348 -1.9095 0.0589 1.5424 13005TIP3 OH295588 8.521 4.658 0.558 0.0347 -0.0452 1.1590 13005TIP3 H195589 8.478 4.632 0.476 0.2997 -0.0073 1.0072 13005TIP3 H295590 8.584 4.588 0.575 -0.1011 -0.1141 1.3966 13006TIP3 OH295591 9.014 1.855 1.630 0.1978 -0.4044 0.3952 13006TIP3 H195592 9.078 1.908 1.676 -1.3286 1.1130 0.8670 13006TIP3 H295593 9.004 1.897 1.545 -2.0156 0.9910 1.2614 13007TIP3 OH295594 9.449 6.978 2.493 0.2075 -0.2339 0.3197 13007TIP3 H195595 9.367 7.025 2.480 -0.2898 -1.3737 -1.0252 13007TIP3 H295596 9.483 6.965 2.405 2.8617 1.8672 0.9374 13008TIP3 OH295597 9.988 7.812 3.283 0.2308 -0.9388 -0.7433 13008TIP3 H195598 10.041 7.881 3.324 -0.5217 -0.4925 -0.5050 13008TIP3 H295599 9.956 7.760 3.356 -0.0204 -0.9373 -0.8508 13009TIP3 OH295600 8.625 10.868 12.991 -0.8448 -0.2155 0.1994 13009TIP3 H195601 8.550 10.814 13.014 -1.2017 0.0610 -0.2991 13009TIP3 H295602 8.700 10.809 12.997 -1.1029 -0.5026 0.6679 13010TIP3 OH295603 11.368 4.882 3.165 -0.4009 0.2166 -0.9286 13010TIP3 H195604 11.452 4.919 3.139 0.6099 -1.0978 0.2951 13010TIP3 H295605 11.371 4.792 3.132 0.1453 -0.9077 1.9444 13011TIP3 OH295606 2.542 5.295 11.654 -0.3651 0.8917 0.4618 13011TIP3 H195607 2.539 5.375 11.601 0.7788 1.3559 1.0548 13011TIP3 H295608 2.569 5.226 11.593 -1.1942 0.9854 -0.0194 13012TIP3 OH295609 0.323 6.767 2.133 0.1963 -0.0310 0.3666 13012TIP3 H195610 0.237 6.785 2.170 1.0282 1.9045 1.5042 13012TIP3 H295611 0.313 6.683 2.088 -2.4653 0.4812 -0.1559 13013TIP3 OH295612 3.215 9.492 11.857 -0.8317 0.1121 0.6958 13013TIP3 H195613 3.270 9.462 11.786 0.3351 3.0762 0.1930 13013TIP3 H295614 3.220 9.423 11.923 1.0828 -1.0254 -0.5520 13014TIP3 OH295615 6.589 5.748 11.284 -0.0796 -0.1045 0.5215 13014TIP3 H195616 6.514 5.807 11.270 1.0389 1.5297 1.1098 13014TIP3 H295617 6.578 5.717 11.374 -0.3675 -0.3711 0.3977 13015TIP3 OH295618 10.728 6.954 10.083 0.7075 0.8853 -0.3058 13015TIP3 H195619 10.679 6.913 10.155 1.1137 1.2861 0.2032 13015TIP3 H295620 10.675 6.936 10.005 0.3951 0.2149 0.0505 13016TIP3 OH295621 0.654 9.632 2.714 0.4005 0.2164 -0.1525 13016TIP3 H195622 0.586 9.606 2.776 0.4844 2.2637 0.8590 13016TIP3 H295623 0.720 9.564 2.721 0.0764 0.0430 1.4770 13017TIP3 OH295624 9.764 7.118 9.519 0.1623 0.3576 0.1696 13017TIP3 H195625 9.674 7.095 9.543 -0.5577 1.1965 -1.5906 13017TIP3 H295626 9.770 7.096 9.426 1.6557 0.7320 0.1590 13018TIP3 OH295627 1.746 2.173 11.781 -0.5433 0.0557 0.0931 13018TIP3 H195628 1.834 2.157 11.816 -1.2191 1.6339 2.8273 13018TIP3 H295629 1.749 2.137 11.692 3.2837 1.2007 -0.4500 13019TIP3 OH295630 9.783 6.207 12.673 0.0394 0.3716 0.0779 13019TIP3 H195631 9.817 6.290 12.638 -0.2413 1.7226 2.7905 13019TIP3 H295632 9.692 6.227 12.695 0.6862 0.2317 3.2272 13020TIP3 OH295633 7.509 4.176 1.477 0.3753 0.0947 -0.4684 13020TIP3 H195634 7.600 4.153 1.456 0.8882 0.9450 0.7034 13020TIP3 H295635 7.501 4.268 1.451 -0.0833 0.0878 -0.3604 13021TIP3 OH295636 3.050 11.326 12.792 0.4309 0.9527 0.0328 13021TIP3 H195637 3.031 11.314 12.699 0.2503 0.3268 0.1471 13021TIP3 H295638 2.964 11.329 12.834 0.4651 -2.8553 0.6735 13022TIP3 OH295639 8.777 6.270 10.514 0.3392 0.9828 -0.1093 13022TIP3 H195640 8.763 6.243 10.423 1.5806 -0.7798 0.1917 13022TIP3 H295641 8.824 6.198 10.554 -0.1268 1.7538 1.9495 13023TIP3 OH295642 6.270 2.818 0.437 0.1853 0.0582 0.2705 13023TIP3 H195643 6.265 2.894 0.495 0.7537 0.1845 0.1527 13023TIP3 H295644 6.355 2.826 0.394 0.6248 -1.1075 0.8979 13024TIP3 OH295645 6.148 3.504 1.387 0.4659 0.0592 0.1172 13024TIP3 H195646 6.219 3.531 1.329 0.3857 -2.1211 -1.1157 13024TIP3 H295647 6.073 3.491 1.330 -0.1410 -0.3731 0.9811 13025TIP3 OH295648 8.745 7.873 11.535 0.0904 0.2891 0.6066 13025TIP3 H195649 8.665 7.903 11.492 0.6928 0.6352 -0.3119 13025TIP3 H295650 8.806 7.946 11.525 0.9186 -0.4402 0.1776 13026TIP3 OH295651 3.574 9.863 1.419 0.4917 -0.1482 0.3958 13026TIP3 H195652 3.576 9.930 1.350 2.3494 0.8925 1.3939 13026TIP3 H295653 3.538 9.909 1.495 1.4212 -0.3809 0.9852 13027TIP3 OH295654 0.401 11.276 10.520 -0.2107 0.1751 0.1260 13027TIP3 H195655 0.343 11.272 10.596 -1.0495 -2.4787 -0.5534 13027TIP3 H295656 0.476 11.223 10.543 -0.5451 -0.7922 -0.9024 13028TIP3 OH295657 8.447 6.227 11.948 0.0970 -0.7595 -0.5078 13028TIP3 H195658 8.380 6.165 11.920 -0.9171 0.5015 -0.9574 13028TIP3 H295659 8.421 6.310 11.909 1.9625 -0.2361 -0.7392 13029TIP3 OH295660 9.780 4.884 3.825 -0.3654 0.0385 0.3567 13029TIP3 H195661 9.850 4.844 3.876 -0.2989 0.3190 0.4838 13029TIP3 H295662 9.735 4.810 3.784 -0.5028 -0.1972 0.9266 13030TIP3 OH295663 1.669 6.682 10.686 -0.1561 -0.1378 -0.4143 13030TIP3 H195664 1.754 6.719 10.662 0.5857 -0.8394 0.9547 13030TIP3 H295665 1.662 6.603 10.633 -0.3329 0.3444 -1.1187 13031TIP3 OH295666 7.441 3.419 11.487 -0.4526 0.4130 0.4001 13031TIP3 H195667 7.451 3.430 11.582 1.4354 3.0783 -0.0011 13031TIP3 H295668 7.505 3.351 11.465 -0.1393 0.5357 0.9004 13032TIP3 OH295669 4.668 5.200 12.688 0.0697 -0.6508 -0.0184 13032TIP3 H195670 4.589 5.250 12.709 0.4390 0.5092 -1.2819 13032TIP3 H295671 4.732 5.230 12.752 -0.0501 -0.3668 -0.0267 13033TIP3 OH295672 8.852 3.830 11.182 -0.4069 0.1462 0.0938 13033TIP3 H195673 8.857 3.796 11.093 -0.3932 0.1690 0.0860 13033TIP3 H295674 8.831 3.754 11.236 2.0835 -0.4006 0.4123 13034TIP3 OH295675 4.772 4.943 9.202 -0.5465 -0.2396 -0.3080 13034TIP3 H195676 4.695 4.897 9.236 -0.1740 -0.4843 0.2252 13034TIP3 H295677 4.743 5.033 9.192 -1.0744 -0.4452 -0.6697 13035TIP3 OH295678 5.369 7.572 10.644 -0.0013 -0.4153 0.6230 13035TIP3 H195679 5.415 7.498 10.606 -1.0023 -1.0574 0.6230 13035TIP3 H295680 5.286 7.576 10.597 -0.6196 -0.2765 1.6925 13036TIP3 OH295681 10.344 9.523 0.855 0.0796 0.3670 0.3453 13036TIP3 H195682 10.371 9.598 0.802 1.0088 -0.7832 -0.8862 13036TIP3 H295683 10.264 9.491 0.813 0.2435 0.0761 0.2488 13037TIP3 OH295684 5.916 10.006 12.256 -0.8880 -0.1549 -0.2420 13037TIP3 H195685 5.965 9.989 12.176 -1.4115 -0.1551 -0.5684 13037TIP3 H295686 5.963 10.078 12.298 -1.2990 0.6649 -1.1611 13038TIP3 OH295687 6.479 3.054 7.704 -0.1616 0.6283 0.5126 13038TIP3 H195688 6.513 3.139 7.676 -0.9682 0.3828 -1.3618 13038TIP3 H295689 6.438 3.071 7.789 -0.4122 2.1521 0.1157 13039TIP3 OH295690 3.423 11.849 10.685 -0.6163 -0.1869 -0.8898 13039TIP3 H195691 3.436 11.813 10.773 1.0922 1.6827 -0.3016 13039TIP3 H295692 3.339 11.895 10.691 -0.4157 0.1040 -0.1638 13040TIP3 OH295693 4.271 8.369 0.953 0.2549 0.0993 -0.1842 13040TIP3 H195694 4.275 8.343 1.045 -1.2480 0.6749 0.0637 13040TIP3 H295695 4.201 8.433 0.949 1.3679 1.2952 -1.4633 13041TIP3 OH295696 0.301 9.505 11.077 0.0030 -0.0146 -0.8003 13041TIP3 H195697 0.274 9.417 11.102 -0.2878 0.0357 -0.9262 13041TIP3 H295698 0.391 9.495 11.045 1.8965 0.4518 3.6345 13042TIP3 OH295699 8.198 8.102 11.811 -0.1659 -0.2323 0.5720 13042TIP3 H195700 8.274 8.128 11.862 1.2105 0.0058 -1.4755 13042TIP3 H295701 8.125 8.150 11.850 1.4800 3.1082 -0.1017 13043TIP3 OH295702 8.898 0.505 4.295 0.2639 0.0638 0.1346 13043TIP3 H195703 8.944 0.424 4.273 0.6999 0.5245 -0.6602 13043TIP3 H295704 8.963 0.557 4.343 0.3756 0.4579 -0.4441 13044TIP3 OH295705 8.546 11.427 12.640 -0.1787 -0.1453 -0.4748 13044TIP3 H195706 8.511 11.425 12.729 -0.2690 2.1583 -0.3970 13044TIP3 H295707 8.559 11.335 12.617 0.1036 -0.7941 2.0084 13045TIP3 OH295708 6.286 8.599 12.251 0.2950 -0.0670 -0.0930 13045TIP3 H195709 6.272 8.648 12.332 1.2128 0.7079 -0.3821 13045TIP3 H295710 6.379 8.611 12.232 0.3303 -1.1769 -0.6626 13046TIP3 OH295711 2.567 5.711 8.577 0.7570 0.1977 0.0957 13046TIP3 H195712 2.624 5.756 8.515 0.1724 2.4438 1.0986 13046TIP3 H295713 2.597 5.739 8.663 0.4742 -1.5273 0.8163 13047TIP3 OH295714 1.787 4.679 3.752 -0.0984 0.2297 0.0668 13047TIP3 H195715 1.809 4.586 3.751 2.3029 0.7357 -1.1837 13047TIP3 H295716 1.695 4.681 3.778 -0.3452 -2.5108 -0.2575 13048TIP3 OH295717 3.687 5.619 1.733 0.2151 -0.1909 0.1821 13048TIP3 H195718 3.771 5.607 1.689 0.1669 -2.6656 0.6336 13048TIP3 H295719 3.665 5.712 1.719 2.6927 0.3534 -0.4645 13049TIP3 OH295720 6.302 8.967 4.400 0.3721 0.4373 -0.2705 13049TIP3 H195721 6.229 9.024 4.377 -1.1673 -1.3196 0.0081 13049TIP3 H295722 6.279 8.933 4.487 1.7934 0.2228 0.0518 13050TIP3 OH295723 8.913 8.206 9.946 -0.0474 -0.1573 -0.6522 13050TIP3 H195724 8.835 8.257 9.923 -0.0335 1.0180 1.6083 13050TIP3 H295725 8.963 8.202 9.865 -2.0037 -0.1587 -1.9523 13051TIP3 OH295726 7.094 8.912 4.098 -0.1134 0.0793 0.3599 13051TIP3 H195727 7.069 8.915 4.190 -0.5954 1.0636 0.2134 13051TIP3 H295728 7.177 8.865 4.097 -1.5125 -2.5670 0.9586 13052TIP3 OH295729 11.324 7.085 10.387 -0.1602 0.2306 0.1251 13052TIP3 H195730 11.310 7.040 10.304 -0.8426 -0.4678 0.6020 13052TIP3 H295731 11.413 7.061 10.412 0.2126 0.8171 -0.6240 13053TIP3 OH295732 8.025 1.615 10.949 -0.1368 -0.0005 0.2697 13053TIP3 H195733 8.050 1.534 10.993 0.3444 -0.2030 -0.3682 13053TIP3 H295734 8.094 1.630 10.884 -1.4709 -0.3821 -1.3074 13054TIP3 OH295735 4.938 0.466 1.114 -0.0088 -0.2557 0.3059 13054TIP3 H195736 4.994 0.538 1.086 -1.2922 -0.0003 -1.7968 13054TIP3 H295737 4.868 0.508 1.164 0.0342 -0.2054 0.3235 13055TIP3 OH295738 7.096 8.579 2.547 0.3078 0.2771 -0.2830 13055TIP3 H195739 7.116 8.599 2.638 1.1211 0.4000 -0.4853 13055TIP3 H295740 7.094 8.483 2.543 0.7763 0.2660 -0.2436 13056TIP3 OH295741 1.317 7.257 4.310 0.5602 -0.3963 0.9527 13056TIP3 H195742 1.399 7.256 4.360 0.8182 1.1793 0.5952 13056TIP3 H295743 1.300 7.349 4.293 -0.7475 -0.7662 0.1135 13057TIP3 OH295744 7.343 8.536 12.204 0.1245 -0.1020 0.5931 13057TIP3 H195745 7.345 8.497 12.117 -1.2658 -0.2515 0.6168 13057TIP3 H295746 7.394 8.617 12.195 0.7656 -0.5756 -0.1192 13058TIP3 OH295747 3.861 6.160 1.814 -0.1029 -0.4315 0.4135 13058TIP3 H195748 3.938 6.217 1.824 -0.1425 -0.2067 -0.5040 13058TIP3 H295749 3.821 6.189 1.732 -0.7041 -1.1052 0.4672 13059TIP3 OH295750 9.115 1.424 11.760 -0.1601 -0.1407 -0.0875 13059TIP3 H195751 9.049 1.420 11.830 -0.4204 1.8114 -0.1635 13059TIP3 H295752 9.193 1.460 11.802 -0.0466 0.2567 -0.6295 13060TIP3 OH295753 10.968 8.245 9.613 0.4274 0.0281 -0.4184 13060TIP3 H195754 11.030 8.316 9.597 0.0367 0.2563 -0.9198 13060TIP3 H295755 10.978 8.226 9.707 -1.0482 2.2515 0.2683 13061TIP3 OH295756 9.124 5.315 2.822 -0.2129 -0.1028 0.7329 13061TIP3 H195757 9.032 5.341 2.824 -0.2285 -0.1416 2.6914 13061TIP3 H295758 9.128 5.248 2.754 -1.0858 1.6539 -1.1465 13062TIP3 OH295759 0.195 4.716 -0.004 -0.8050 -0.0169 0.0917 13062TIP3 H195760 0.129 4.783 -0.021 -1.7001 -0.4015 1.8232 13062TIP3 H295761 0.271 4.765 0.027 0.3044 0.5481 -3.1417 13063TIP3 OH295762 10.017 10.794 3.017 0.4200 -0.2609 0.6075 13063TIP3 H195763 10.028 10.792 3.112 3.0054 -2.4558 0.3764 13063TIP3 H295764 10.003 10.886 2.997 0.7462 0.3890 3.0376 13064TIP3 OH295765 6.884 3.739 10.948 0.3476 0.1155 -0.2562 13064TIP3 H195766 6.836 3.719 10.868 0.7466 1.9620 -0.9888 13064TIP3 H295767 6.907 3.831 10.941 0.0206 0.4523 2.1973 13065TIP3 OH295768 2.198 10.985 8.978 -0.3145 -0.3230 0.2789 13065TIP3 H195769 2.221 10.894 8.996 -0.9544 -0.1845 2.0738 13065TIP3 H295770 2.102 10.984 8.971 -0.3418 0.2229 0.5277 13066TIP3 OH295771 10.191 5.560 10.623 -0.0498 -0.1836 0.5742 13066TIP3 H195772 10.143 5.626 10.674 1.7754 0.7996 1.1289 13066TIP3 H295773 10.123 5.508 10.581 -1.6162 2.1898 -0.0799 13067TIP3 OH295774 3.020 10.878 3.916 -0.7072 -0.0165 0.0334 13067TIP3 H195775 3.094 10.822 3.895 0.5369 1.2551 0.8567 13067TIP3 H295776 2.974 10.833 3.987 0.2910 0.0064 0.7100 13068TIP3 OH295777 2.856 1.841 3.458 0.1215 -0.2180 0.5047 13068TIP3 H195778 2.855 1.936 3.450 0.7488 -0.2763 -0.3734 13068TIP3 H295779 2.786 1.811 3.401 0.5522 -0.3266 0.0280 13069TIP3 OH295780 8.617 10.702 10.336 -0.0104 -0.1702 0.4881 13069TIP3 H195781 8.560 10.626 10.323 -0.9336 0.2388 1.9920 13069TIP3 H295782 8.559 10.777 10.335 0.6293 0.3454 1.0058 13070TIP3 OH295783 1.641 9.682 9.240 0.0338 -0.2857 0.7523 13070TIP3 H195784 1.560 9.731 9.256 -0.0016 0.3259 -1.1147 13070TIP3 H295785 1.624 9.596 9.279 -1.4987 -0.1531 0.4611 13071TIP3 OH295786 3.659 9.363 3.940 0.0282 -0.0389 -0.4509 13071TIP3 H195787 3.728 9.304 3.909 1.8254 2.0492 -0.7158 13071TIP3 H295788 3.668 9.364 4.035 0.2323 0.0763 -0.4715 13072TIP3 OH295789 8.339 11.699 12.789 -0.0729 0.1521 0.4183 13072TIP3 H195790 8.273 11.672 12.725 1.0634 -0.3857 -0.5739 13072TIP3 H295791 8.384 11.773 12.748 1.3024 -0.8008 0.1252 13073TIP3 OH295792 10.980 1.734 1.377 0.1887 0.9993 0.6650 13073TIP3 H195793 11.074 1.737 1.362 0.2461 -1.3291 0.1348 13073TIP3 H295794 10.942 1.742 1.289 0.1645 -2.7335 0.1575 13074TIP3 OH295795 10.122 0.313 12.222 0.5086 0.6287 0.7007 13074TIP3 H195796 10.163 0.398 12.210 -0.6524 1.0449 -0.6805 13074TIP3 H295797 10.036 0.322 12.181 0.0958 -1.0083 1.1245 13075TIP3 OH295798 5.080 5.495 1.470 -0.0289 -0.3803 -0.0543 13075TIP3 H195799 5.110 5.562 1.409 0.5103 -2.6508 -2.4354 13075TIP3 H295800 5.043 5.426 1.415 0.4274 -2.5616 2.1520 13076TIP3 OH295801 9.222 2.539 1.856 0.3277 0.0939 -0.2717 13076TIP3 H195802 9.138 2.507 1.889 0.2158 -1.0237 -1.5718 13076TIP3 H295803 9.278 2.544 1.933 -0.5151 -0.5078 0.3980 13077TIP3 OH295804 6.101 9.250 12.329 -0.5736 -0.3619 -0.4772 13077TIP3 H195805 6.044 9.212 12.396 -1.2934 0.4072 -0.6318 13077TIP3 H295806 6.186 9.259 12.371 -1.2432 0.9829 0.6832 13078TIP3 OH295807 7.184 5.519 11.680 0.4183 0.0661 0.2310 13078TIP3 H195808 7.127 5.461 11.630 0.5915 0.7087 -0.7434 13078TIP3 H295809 7.244 5.461 11.726 -1.2126 -0.6578 1.5924 13079TIP3 OH295810 6.643 2.676 3.059 -0.7122 -0.2770 0.0513 13079TIP3 H195811 6.602 2.762 3.060 -0.3777 -0.1176 0.1772 13079TIP3 H295812 6.642 2.647 3.150 -1.3372 -0.6552 -0.0717 13080TIP3 OH295813 0.387 8.803 3.495 -0.8335 -0.1450 0.6221 13080TIP3 H195814 0.443 8.875 3.526 0.8615 -0.2841 -1.8566 13080TIP3 H295815 0.301 8.842 3.482 -0.4855 0.8878 1.3172 13081TIP3 OH295816 10.484 10.817 10.337 -0.3851 -0.2900 0.4349 13081TIP3 H195817 10.528 10.901 10.326 3.1190 -2.0307 -0.2698 13081TIP3 H295818 10.513 10.786 10.423 0.6152 -1.8888 -0.4313 13082TIP3 OH295819 11.465 0.245 1.156 -0.7612 0.3834 0.3794 13082TIP3 H195820 11.540 0.282 1.202 -1.1826 0.0114 1.3999 13082TIP3 H295821 11.473 0.151 1.170 -0.4143 0.1715 -1.0836 13083TIP3 OH295822 3.679 3.599 7.746 -0.1531 -0.3511 -0.1934 13083TIP3 H195823 3.608 3.663 7.752 -0.2414 -0.3978 -0.7062 13083TIP3 H295824 3.753 3.648 7.711 0.2521 -0.1628 0.8919 13084TIP3 OH295825 9.024 10.127 12.324 -0.3369 0.3553 0.1427 13084TIP3 H195826 9.034 10.127 12.419 -1.1069 0.1489 0.2302 13084TIP3 H295827 9.089 10.190 12.293 0.3023 0.0062 0.7613 13085TIP3 OH295828 5.067 10.918 11.486 -0.0038 0.0263 -0.4004 13085TIP3 H195829 5.125 10.990 11.460 0.8794 -0.2132 0.8013 13085TIP3 H295830 5.106 10.840 11.447 -1.6305 0.2640 -2.7430 13086TIP3 OH295831 7.480 2.251 8.342 -0.6273 -0.3235 -0.1648 13086TIP3 H195832 7.514 2.339 8.361 -2.6478 0.3265 0.7542 13086TIP3 H295833 7.555 2.193 8.353 0.4409 1.1360 0.5886 13087TIP3 OH295834 11.036 2.015 10.169 0.4234 -0.7716 -0.7867 13087TIP3 H195835 10.958 1.982 10.123 -0.8334 -0.1604 0.8055 13087TIP3 H295836 11.035 2.109 10.153 -0.7534 -0.3489 1.4041 13088TIP3 OH295837 11.674 11.533 12.260 0.1515 -0.4862 0.6976 13088TIP3 H195838 11.641 11.464 12.203 -0.3086 0.0327 0.3175 13088TIP3 H295839 11.668 11.613 12.207 2.6251 -0.4369 0.3868 13089TIP3 OH295840 6.062 2.389 4.112 -0.2635 0.1561 0.5679 13089TIP3 H195841 6.098 2.348 4.033 -0.0737 -1.0820 1.2673 13089TIP3 H295842 5.968 2.372 4.107 -0.4151 1.0545 0.0757 13090TIP3 OH295843 5.395 10.618 1.464 0.1714 0.0337 -0.1409 13090TIP3 H195844 5.382 10.545 1.404 -1.2401 0.2161 -0.0824 13090TIP3 H295845 5.439 10.579 1.540 -0.9338 -0.8511 0.0677 13091TIP3 OH295846 2.322 1.872 9.885 0.0230 0.8180 0.1587 13091TIP3 H195847 2.321 1.881 9.980 -1.2882 -0.2199 0.2677 13091TIP3 H295848 2.242 1.915 9.855 -0.4401 -0.3063 -0.3018 13092TIP3 OH295849 3.510 7.905 11.850 0.1565 0.2762 0.3330 13092TIP3 H195850 3.418 7.899 11.826 0.1750 -1.3464 0.5288 13092TIP3 H295851 3.557 7.871 11.773 0.4455 -0.9933 1.0453 13093TIP3 OH295852 0.518 3.175 9.242 -0.2788 -0.3363 0.5541 13093TIP3 H195853 0.611 3.168 9.222 -0.1361 -2.8720 1.6172 13093TIP3 H295854 0.501 3.269 9.251 2.0420 0.2026 -0.1542 13094TIP3 OH295855 6.588 6.372 3.568 0.0258 0.0809 -0.8355 13094TIP3 H195856 6.572 6.326 3.485 -0.6843 -0.4903 -0.3870 13094TIP3 H295857 6.594 6.302 3.633 -1.3059 0.6327 -0.1002 13095TIP3 OH295858 10.978 0.743 1.619 -0.8181 0.1056 -0.2531 13095TIP3 H195859 10.958 0.789 1.701 -2.4364 -0.7475 -0.1214 13095TIP3 H295860 10.901 0.689 1.603 -0.6553 0.4705 -2.5211 13096TIP3 OH295861 3.853 6.510 1.889 0.1685 0.3017 0.2460 13096TIP3 H195862 3.795 6.488 1.816 0.4558 -1.7034 0.5544 13096TIP3 H295863 3.794 6.533 1.961 -0.2877 -1.3747 0.4494 13097TIP3 OH295864 3.546 9.396 10.041 0.4717 -0.0867 0.4218 13097TIP3 H195865 3.528 9.344 9.962 -0.4531 -3.1557 2.4723 13097TIP3 H295866 3.636 9.374 10.064 0.3351 -0.1890 0.8738 13098TIP3 OH295867 7.320 3.926 10.319 -0.1324 -0.3146 -0.2602 13098TIP3 H195868 7.406 3.961 10.342 -0.4167 0.3231 -0.1517 13098TIP3 H295869 7.338 3.837 10.289 0.2268 -1.4859 3.0084 13099TIP3 OH295870 1.243 1.414 9.977 -0.6308 -0.1110 0.5882 13099TIP3 H195871 1.333 1.432 10.005 -0.6179 0.6963 0.0731 13099TIP3 H295872 1.188 1.469 10.033 -0.7896 -0.4214 0.7393 13100TIP3 OH295873 0.232 6.308 8.826 0.8325 -0.1344 -0.0179 13100TIP3 H195874 0.316 6.300 8.780 0.0897 0.3816 -1.5557 13100TIP3 H295875 0.193 6.221 8.819 -0.1406 0.3894 -2.2539 13101TIP3 OH295876 8.517 4.085 12.020 -0.8547 0.0384 -0.6496 13101TIP3 H195877 8.611 4.101 12.034 -1.0821 0.0407 1.1203 13101TIP3 H295878 8.500 4.003 12.066 -1.6172 -0.2590 -1.4451 13102TIP3 OH295879 1.196 11.091 1.063 0.0468 0.6201 -0.4967 13102TIP3 H195880 1.115 11.094 1.012 0.5464 2.0683 -1.2669 13102TIP3 H295881 1.217 11.183 1.080 3.1899 0.5881 -3.0962 13103TIP3 OH295882 0.476 9.144 8.852 -0.1144 -0.1421 -0.1321 13103TIP3 H195883 0.491 9.223 8.903 1.9069 0.1939 -1.1233 13103TIP3 H295884 0.456 9.175 8.764 1.3124 -0.6800 -0.6792 13104TIP3 OH295885 0.875 4.000 1.278 0.6089 0.0928 0.1848 13104TIP3 H195886 0.865 4.095 1.267 -0.0021 0.1057 0.8332 13104TIP3 H295887 0.796 3.964 1.238 -0.0730 -0.0360 1.6209 13105TIP3 OH295888 0.842 11.033 0.521 0.0986 0.3747 -0.0271 13105TIP3 H195889 0.839 11.124 0.491 -0.4297 0.2283 -0.4262 13105TIP3 H295890 0.934 11.008 0.511 0.1674 0.7319 -0.3163 13106TIP3 OH295891 10.035 3.703 12.238 0.5194 -0.0743 -0.0933 13106TIP3 H195892 10.076 3.625 12.200 0.6035 0.7875 -1.8671 13106TIP3 H295893 9.945 3.676 12.257 0.9293 -0.9915 0.6396 13107TIP3 OH295894 8.825 5.303 3.821 -0.1996 -0.1610 -0.1521 13107TIP3 H195895 8.838 5.392 3.852 1.0530 -0.6686 0.8834 13107TIP3 H295896 8.743 5.275 3.862 -2.2277 1.4446 -2.8180 13108TIP3 OH295897 0.626 11.045 3.296 0.2458 0.3954 -0.1126 13108TIP3 H195898 0.575 11.095 3.359 0.2147 0.1363 0.0727 13108TIP3 H295899 0.561 11.008 3.236 0.1582 -0.3338 0.4082 13109TIP3 OH295900 9.794 2.630 12.091 -0.4777 -0.0365 0.3721 13109TIP3 H195901 9.806 2.536 12.081 -1.7554 -0.2774 0.8101 13109TIP3 H295902 9.880 2.663 12.117 0.3825 -0.8225 -1.3766 13110TIP3 OH295903 10.363 5.091 3.953 0.3233 0.3165 0.3326 13110TIP3 H195904 10.441 5.101 4.009 1.2465 0.0343 -0.8689 13110TIP3 H295905 10.307 5.165 3.977 1.8467 1.6903 -0.1562 13111TIP3 OH295906 0.701 2.115 3.541 -0.7483 0.9715 -0.1855 13111TIP3 H195907 0.626 2.057 3.529 -0.1846 -0.3574 2.1293 13111TIP3 H295908 0.760 2.093 3.470 -0.5356 -1.3918 0.6570 13112TIP3 OH295909 7.835 11.586 0.567 -0.1904 0.4649 -0.0080 13112TIP3 H195910 7.750 11.602 0.608 -0.0748 -0.0752 0.4604 13112TIP3 H295911 7.888 11.663 0.589 -0.6654 0.9638 -0.6002 13113TIP3 OH295912 11.132 6.346 3.379 0.2512 0.1864 -0.3729 13113TIP3 H195913 11.204 6.287 3.355 -0.6081 -0.5925 -1.1800 13113TIP3 H295914 11.153 6.376 3.467 0.7759 -1.2904 0.0403 13114TIP3 OH295915 3.889 9.575 12.640 0.0694 0.3780 0.3257 13114TIP3 H195916 3.894 9.586 12.545 0.1288 0.2662 0.3157 13114TIP3 H295917 3.977 9.596 12.672 1.1858 -3.1251 -0.0147 13115TIP3 OH295918 0.362 3.830 2.363 0.7242 -0.1308 -0.0783 13115TIP3 H195919 0.323 3.836 2.450 1.0338 0.4978 0.0186 13115TIP3 H295920 0.442 3.779 2.376 -1.2020 -3.6188 -0.6727 13116TIP3 OH295921 6.510 4.326 3.200 0.2553 -0.1103 0.4602 13116TIP3 H195922 6.595 4.331 3.245 0.8547 0.3944 -0.6670 13116TIP3 H295923 6.529 4.278 3.120 -0.2531 1.0069 -0.3606 13117TIP3 OH295924 0.165 5.781 2.752 -0.6124 -0.3095 0.2902 13117TIP3 H195925 0.242 5.797 2.807 0.0161 0.1099 -0.6974 13117TIP3 H295926 0.099 5.841 2.786 0.1559 0.8402 -0.1654 13118TIP3 OH295927 0.020 1.231 4.363 0.1758 0.0477 0.3495 13118TIP3 H195928 -0.066 1.188 4.371 0.3059 0.1268 2.8610 13118TIP3 H295929 0.079 1.161 4.336 -0.5431 -0.1565 -0.7447 13119TIP3 OH295930 1.073 0.110 4.152 -0.4189 -0.4647 0.2624 13119TIP3 H195931 1.039 0.043 4.212 0.1097 -0.3682 0.6823 13119TIP3 H295932 1.068 0.192 4.202 -0.3231 -0.3201 0.0380 13120TIP3 OH295933 5.205 1.906 3.306 -0.0390 0.1455 0.9836 13120TIP3 H195934 5.162 1.826 3.275 -0.7683 1.1960 -0.8907 13120TIP3 H295935 5.296 1.898 3.277 -0.1996 0.1681 0.4800 13121TIP3 OH295936 0.752 11.247 4.974 -0.4930 0.2506 -0.0652 13121TIP3 H195937 0.765 11.296 4.892 -1.6913 1.0192 0.1797 13121TIP3 H295938 0.684 11.184 4.953 0.0049 -0.3307 0.0384 13122TIP3 OH295939 2.950 4.675 12.197 0.0095 -0.2782 -0.3481 13122TIP3 H195940 2.888 4.614 12.237 -0.7311 0.1845 -0.7586 13122TIP3 H295941 3.029 4.667 12.250 0.4877 -2.6861 -1.2867 13123TIP3 OH295942 1.162 1.116 12.069 -0.1407 0.8566 1.1588 13123TIP3 H195943 1.227 1.065 12.020 -0.3037 0.1061 1.7039 13123TIP3 H295944 1.102 1.051 12.105 -1.6709 1.5714 0.0306 13124TIP3 OH295945 3.780 6.952 12.331 -0.7152 0.1827 -0.1037 13124TIP3 H195946 3.716 6.881 12.320 -0.5172 0.1401 -1.0458 13124TIP3 H295947 3.862 6.907 12.349 -0.5240 0.1513 -1.0215 13125TIP3 OH295948 7.157 3.802 4.481 0.0021 -0.1617 -0.2009 13125TIP3 H195949 7.214 3.761 4.415 -1.5266 -0.4630 -1.3891 13125TIP3 H295950 7.212 3.807 4.559 1.4744 -0.9720 -1.1183 13126TIP3 OH295951 8.286 2.135 10.032 -0.4929 0.3812 0.5447 13126TIP3 H195952 8.369 2.183 10.039 0.3580 -0.9667 0.0200 13126TIP3 H295953 8.222 2.193 10.073 0.7781 1.2805 1.3512 13127TIP3 OH295954 11.702 3.818 3.612 0.4751 -0.1092 0.4879 13127TIP3 H195955 11.731 3.874 3.540 -0.3131 0.2566 0.4392 13127TIP3 H295956 11.783 3.792 3.657 1.2614 -2.4606 -2.0314 13128TIP3 OH295957 10.703 4.711 3.701 0.6769 0.0280 -1.0030 13128TIP3 H195958 10.670 4.775 3.763 1.7673 -1.3353 1.0975 13128TIP3 H295959 10.798 4.710 3.715 0.9306 -0.5072 -2.5305 13129TIP3 OH295960 5.247 9.722 8.738 0.4945 -0.4333 -0.2667 13129TIP3 H195961 5.335 9.737 8.701 0.3825 -2.9845 -1.8576 13129TIP3 H295962 5.189 9.723 8.662 -0.3010 -2.2952 0.2667 13130TIP3 OH295963 2.346 10.366 10.812 -0.2119 0.1945 -0.1665 13130TIP3 H195964 2.390 10.291 10.852 -0.6149 -0.0485 -0.1733 13130TIP3 H295965 2.342 10.432 10.881 -0.9028 -0.2208 0.2022 13131TIP3 OH295966 8.279 8.136 11.291 0.0741 -0.2106 -0.4277 13131TIP3 H195967 8.241 8.127 11.379 -1.8294 -0.1893 -1.1935 13131TIP3 H295968 8.206 8.164 11.237 1.2213 -0.2064 -2.0327 13132TIP3 OH295969 0.267 8.975 4.006 0.0364 0.0969 0.2006 13132TIP3 H195970 0.186 9.010 4.043 -0.3178 -1.4608 0.9977 13132TIP3 H295971 0.239 8.933 3.924 0.2822 0.7606 -0.2285 13133TIP3 OH295972 3.387 7.466 2.814 0.2322 -0.3701 -0.3560 13133TIP3 H195973 3.434 7.393 2.775 0.0318 -1.7325 1.8078 13133TIP3 H295974 3.295 7.453 2.788 0.4463 0.1467 -1.4263 13134TIP3 OH295975 6.186 6.723 10.907 -0.2913 0.1354 -0.3441 13134TIP3 H195976 6.118 6.761 10.852 -1.0870 -0.9332 -0.1333 13134TIP3 H295977 6.147 6.642 10.942 0.9577 -0.3272 0.0544 13135TIP3 OH295978 2.531 8.732 8.166 -0.7481 -0.5088 0.2620 13135TIP3 H195979 2.584 8.806 8.194 -0.7274 0.0032 -1.0523 13135TIP3 H295980 2.506 8.753 8.076 1.7242 -3.3949 -1.3024 13136TIP3 OH295981 0.146 2.942 10.698 -0.3918 0.2148 -0.9330 13136TIP3 H195982 0.160 3.029 10.735 -0.1002 -0.5530 0.8785 13136TIP3 H295983 0.051 2.938 10.682 -0.3967 0.8818 -1.0925 13137TIP3 OH295984 2.541 0.200 3.520 0.4083 0.3418 -0.8162 13137TIP3 H195985 2.533 0.140 3.446 1.0175 -0.1971 -0.4530 13137TIP3 H295986 2.633 0.196 3.545 1.1491 3.5167 -2.5025 13138TIP3 OH295987 8.398 1.491 2.542 0.0543 -1.0805 -0.3082 13138TIP3 H195988 8.344 1.416 2.567 1.0198 -1.5675 0.3770 13138TIP3 H295989 8.436 1.522 2.624 0.3417 -0.3694 -0.6980 13139TIP3 OH295990 2.141 11.474 10.806 -0.0380 0.1527 0.5776 13139TIP3 H195991 2.146 11.561 10.845 -0.0473 -0.0524 1.0417 13139TIP3 H295992 2.137 11.490 10.712 -0.4037 0.6654 0.6775 13140TIP3 OH295993 8.120 7.539 4.884 -0.1567 -0.0396 0.1570 13140TIP3 H195994 8.062 7.614 4.898 -1.1707 -0.8968 0.6689 13140TIP3 H295995 8.179 7.540 4.959 -1.9411 -1.3242 1.6442 13141TIP3 OH295996 2.949 1.792 10.376 -0.6082 0.3659 0.3270 13141TIP3 H195997 2.934 1.809 10.283 -1.4376 1.5942 0.6513 13141TIP3 H295998 3.015 1.856 10.402 -1.0159 0.6212 0.7575 13142TIP3 OH295999 9.292 1.538 8.670 0.4611 0.0100 -0.7620 13142TIP3 H196000 9.280 1.443 8.669 2.7599 -0.3639 0.2550 13142TIP3 H296001 9.255 1.568 8.587 1.8423 -2.0754 -2.2257 13143TIP3 OH296002 9.211 9.000 2.357 -0.1501 0.3693 -0.2557 13143TIP3 H196003 9.222 8.960 2.270 1.6407 -0.1846 0.1827 13143TIP3 H296004 9.120 8.981 2.380 -0.3805 -0.3217 -1.5918 13144TIP3 OH296005 3.094 0.719 10.298 -0.1066 0.5195 0.0874 13144TIP3 H196006 3.157 0.682 10.359 0.5803 1.3007 -0.1321 13144TIP3 H296007 3.042 0.644 10.269 1.6767 -0.4065 -0.8724 13145TIP3 OH296008 2.544 8.834 11.340 -0.5572 -0.1476 0.4699 13145TIP3 H196009 2.506 8.799 11.420 -0.5873 -0.0546 0.4969 13145TIP3 H296010 2.622 8.781 11.325 -0.6497 -0.2816 0.4631 13146TIP3 OH296011 7.538 7.150 12.488 -0.3343 0.5278 0.3503 13146TIP3 H196012 7.582 7.178 12.568 1.3531 -0.1902 -0.2877 13146TIP3 H296013 7.487 7.074 12.514 -0.0321 0.4721 0.7966 13147TIP3 OH296014 1.489 1.853 0.194 0.1104 0.0618 0.0470 13147TIP3 H196015 1.481 1.763 0.226 -1.8708 0.9340 2.2368 13147TIP3 H296016 1.489 1.844 0.098 -0.9347 -2.2069 0.1833 13148TIP3 OH296017 11.064 7.722 0.544 0.0305 0.2377 0.4920 13148TIP3 H196018 11.151 7.754 0.519 1.1128 -1.2260 2.2529 13148TIP3 H296019 11.067 7.628 0.528 -1.7685 0.3421 -0.7998 13149TIP3 OH296020 9.919 10.934 12.256 0.6116 0.1923 0.2163 13149TIP3 H196021 9.909 10.839 12.264 1.1442 0.1192 0.0539 13149TIP3 H296022 9.843 10.962 12.205 0.0811 -0.0497 0.8549 13150TIP3 OH296023 5.398 6.249 0.742 0.0577 -0.6775 0.3819 13150TIP3 H196024 5.328 6.284 0.686 1.5862 0.8009 -0.6858 13150TIP3 H296025 5.453 6.324 0.762 1.1129 -1.7228 1.5812 13151TIP3 OH296026 7.263 8.317 9.696 -0.3376 0.0257 -0.1892 13151TIP3 H196027 7.216 8.298 9.777 -0.5619 -0.9550 -0.5461 13151TIP3 H296028 7.263 8.235 9.648 1.1209 0.2026 -0.5183 13152TIP3 OH296029 5.863 7.616 2.240 0.4761 -0.3554 0.1879 13152TIP3 H196030 5.948 7.574 2.259 1.3699 0.4926 -1.6490 13152TIP3 H296031 5.884 7.709 2.232 -0.1309 -0.3722 -2.5451 13153TIP3 OH296032 5.322 3.605 1.124 0.3748 0.0858 0.2479 13153TIP3 H196033 5.287 3.693 1.139 -1.0703 -0.5466 0.8955 13153TIP3 H296034 5.415 3.612 1.141 0.3206 1.5457 0.0375 13154TIP3 OH296035 1.006 7.607 0.061 0.7467 -0.3531 -0.5768 13154TIP3 H196036 1.048 7.553 -0.006 0.9257 0.3255 -1.0244 13154TIP3 H296037 1.073 7.670 0.087 0.1319 0.5139 -1.0393 13155TIP3 OH296038 9.577 8.277 4.724 -0.3182 -0.2021 -0.3010 13155TIP3 H196039 9.564 8.184 4.744 -0.4563 -0.1122 0.0307 13155TIP3 H296040 9.670 8.284 4.704 -0.5215 -0.6260 -1.4926 13156TIP3 OH296041 0.372 9.752 0.086 0.4761 -0.1412 -0.6882 13156TIP3 H196042 0.467 9.750 0.090 0.4301 -1.0608 0.3575 13156TIP3 H296043 0.349 9.845 0.085 1.3539 0.0867 -0.2345 13157TIP3 OH296044 4.828 8.632 3.299 0.0551 -0.3844 -0.0780 13157TIP3 H196045 4.753 8.588 3.338 0.7110 -0.7999 0.7360 13157TIP3 H296046 4.902 8.610 3.355 1.2273 -1.7392 -2.0266 13158TIP3 OH296047 2.677 2.490 8.577 -0.3613 -0.2712 0.2118 13158TIP3 H196048 2.675 2.563 8.515 0.2250 -0.6696 -0.2877 13158TIP3 H296049 2.747 2.512 8.637 0.1903 -0.6763 -0.2698 13159TIP3 OH296050 4.248 8.416 3.149 0.4536 0.2342 -0.5966 13159TIP3 H196051 4.255 8.506 3.119 -0.6655 0.1923 -1.0438 13159TIP3 H296052 4.156 8.393 3.136 0.6500 -0.8705 -0.2024 13160TIP3 OH296053 2.166 3.030 11.485 -0.2590 0.2276 0.6389 13160TIP3 H196054 2.151 3.056 11.394 -0.3943 2.3434 1.2063 13160TIP3 H296055 2.259 3.047 11.499 0.0317 -1.2039 0.6032 13161TIP3 OH296056 11.140 2.678 9.598 -0.2456 0.0413 0.5721 13161TIP3 H196057 11.064 2.700 9.653 -0.1644 -1.3101 1.2710 13161TIP3 H296058 11.185 2.761 9.586 -0.7093 0.5160 1.8904 13162TIP3 OH296059 8.456 3.461 8.747 -0.4525 0.0625 -0.5281 13162TIP3 H196060 8.430 3.436 8.658 0.3367 -1.5373 -0.3578 13162TIP3 H296061 8.504 3.543 8.735 -0.3356 -0.1372 -1.5916 13163TIP3 OH296062 11.264 11.451 0.265 -0.1657 0.3585 0.6834 13163TIP3 H196063 11.231 11.454 0.175 -2.1520 -2.4790 1.2019 13163TIP3 H296064 11.353 11.416 0.256 -0.4014 -0.0594 -0.1718 13164TIP3 OH296065 5.378 9.434 2.451 0.0210 0.0658 0.3254 13164TIP3 H196066 5.343 9.370 2.388 -0.1369 0.7953 -0.3484 13164TIP3 H296067 5.374 9.389 2.535 -0.0514 -0.8279 -0.1393 13165TIP3 OH296068 10.253 7.045 10.254 -0.4139 0.0413 -0.0467 13165TIP3 H196069 10.170 7.018 10.292 0.8658 -1.9375 1.6154 13165TIP3 H296070 10.276 6.973 10.194 -0.0466 0.7166 -0.7325 13166TIP3 OH296071 11.542 8.087 4.544 -0.2271 0.3170 -0.8837 13166TIP3 H196072 11.566 8.148 4.613 -1.1936 -0.9553 0.6454 13166TIP3 H296073 11.455 8.114 4.516 -1.3556 -1.2428 0.9328 13167TIP3 OH296074 9.538 7.936 10.983 -0.9888 -0.5781 0.7155 13167TIP3 H196075 9.451 7.947 10.944 -1.5732 1.0523 2.3156 13167TIP3 H296076 9.520 7.900 11.070 -0.2695 1.4316 1.7659 13168TIP3 OH296077 2.701 6.180 1.346 0.3255 0.1025 -0.4923 13168TIP3 H196078 2.730 6.093 1.374 1.1284 -0.0709 -1.7811 13168TIP3 H296079 2.614 6.166 1.309 0.5114 -0.1936 -0.8286 13169TIP3 OH296080 8.703 8.775 11.383 0.3468 0.3994 -0.4954 13169TIP3 H196081 8.724 8.844 11.320 -0.2006 -0.1415 -1.3063 13169TIP3 H296082 8.608 8.762 11.373 0.4582 -0.5488 -0.4527 13170TIP3 OH296083 1.639 0.592 12.050 0.1227 -0.7965 -0.4181 13170TIP3 H196084 1.602 0.587 12.139 2.0039 -2.6325 0.3348 13170TIP3 H296085 1.708 0.658 12.056 -0.7129 0.1534 -0.9400 13171TIP3 OH296086 0.467 8.831 9.430 -0.2098 -0.1197 0.1385 13171TIP3 H196087 0.430 8.773 9.363 1.5215 -0.5389 -0.5137 13171TIP3 H296088 0.548 8.788 9.456 1.0785 1.9258 -0.2715 13172TIP3 OH296089 4.540 0.362 0.242 0.2135 -0.3169 -0.1161 13172TIP3 H196090 4.596 0.373 0.319 -1.1212 -1.5030 1.0789 13172TIP3 H296091 4.560 0.274 0.210 -0.3500 -0.4230 -0.1850 13173TIP3 OH296092 9.745 10.943 8.258 0.1161 -0.1554 -0.7913 13173TIP3 H196093 9.808 10.881 8.221 1.0484 1.0154 -1.2214 13173TIP3 H296094 9.784 11.029 8.243 -1.6205 0.6135 -1.1040 13174TIP3 OH296095 7.175 7.221 8.264 0.9109 -0.7081 -0.2456 13174TIP3 H196096 7.141 7.231 8.175 2.3282 -0.9178 -0.8496 13174TIP3 H296097 7.255 7.274 8.265 1.2458 -1.2049 0.7079 13175TIP3 OH296098 9.063 4.976 10.081 -0.0095 0.1322 0.1581 13175TIP3 H196099 9.054 4.960 10.175 0.2020 0.0253 0.1618 13175TIP3 H296100 9.121 4.906 10.050 0.1735 0.3476 0.0079 13176TIP3 OH296101 8.543 0.450 1.340 0.0775 0.1525 0.1855 13176TIP3 H196102 8.539 0.368 1.291 1.5788 -0.0919 0.4111 13176TIP3 H296103 8.590 0.427 1.420 0.4666 1.2256 0.2795 13177TIP3 OH296104 11.906 0.494 3.517 -0.1413 -0.0001 0.4777 13177TIP3 H196105 11.893 0.589 3.516 -1.3979 -0.1477 -0.1968 13177TIP3 H296106 11.862 0.463 3.437 1.8212 -0.9814 -0.2936 13178TIP3 OH296107 6.906 6.257 10.425 -0.1549 0.5489 0.2741 13178TIP3 H196108 6.998 6.255 10.449 0.6700 0.5472 -2.5192 13178TIP3 H296109 6.865 6.314 10.490 1.6420 -0.0123 1.9993 13179TIP3 OH296110 2.654 9.562 2.694 -0.0734 -0.1110 0.1999 13179TIP3 H196111 2.681 9.647 2.660 -0.1766 -0.6026 -1.1906 13179TIP3 H296112 2.625 9.580 2.784 -1.6714 1.6348 -0.5825 13180TIP3 OH296113 0.441 3.643 1.390 -0.5745 -0.0078 0.6158 13180TIP3 H196114 0.510 3.661 1.455 0.1458 -4.0310 1.2478 13180TIP3 H296115 0.360 3.667 1.434 0.1614 2.1697 0.9333 13181TIP3 OH296116 8.136 7.870 4.443 -0.4336 0.5077 -0.1016 13181TIP3 H196117 8.142 7.775 4.459 2.5594 0.5238 -0.5425 13181TIP3 H296118 8.066 7.899 4.501 -0.7531 -1.8353 0.8175 13182TIP3 OH296119 1.353 3.810 0.474 0.1012 -0.4489 -0.3302 13182TIP3 H196120 1.370 3.904 0.471 -0.6677 -0.2468 1.0286 13182TIP3 H296121 1.286 3.800 0.541 -0.5774 -1.8663 -1.1773 13183TIP3 OH296122 8.292 8.425 11.019 -0.0606 0.1931 -0.2202 13183TIP3 H196123 8.264 8.366 10.949 -0.2126 -0.3429 0.2836 13183TIP3 H296124 8.231 8.408 11.091 1.8793 -1.4419 1.1296 13184TIP3 OH296125 6.021 7.938 10.672 -0.2960 0.3106 -0.4311 13184TIP3 H196126 5.988 8.027 10.660 2.5512 1.4706 -0.4146 13184TIP3 H296127 6.080 7.944 10.747 -1.3019 -2.0211 0.6613 13185TIP3 OH296128 5.789 11.478 11.613 0.3901 0.3663 0.0251 13185TIP3 H196129 5.807 11.389 11.583 -1.8823 -0.0115 -0.4516 13185TIP3 H296130 5.842 11.488 11.692 1.6469 -0.9369 -0.6022 13186TIP3 OH296131 3.342 3.199 12.116 -0.0290 -0.2144 0.0918 13186TIP3 H196132 3.420 3.144 12.107 0.2278 0.1385 0.1626 13186TIP3 H296133 3.331 3.208 12.211 -0.1636 -0.2707 0.0821 13187TIP3 OH296134 2.570 1.491 3.260 -0.4740 0.4203 0.0051 13187TIP3 H196135 2.517 1.412 3.262 -0.6551 0.4671 -1.4991 13187TIP3 H296136 2.603 1.501 3.349 -1.4755 -0.6380 0.5140 13188TIP3 OH296137 9.520 2.958 2.820 0.3409 0.4236 -0.6768 13188TIP3 H196138 9.612 2.931 2.818 0.7197 1.4623 0.9696 13188TIP3 H296139 9.509 3.012 2.742 1.7223 2.0125 0.1890 13189TIP3 OH296140 8.417 9.149 0.191 0.4896 0.0463 -0.1356 13189TIP3 H196141 8.355 9.168 0.121 1.4298 1.8307 -0.5249 13189TIP3 H296142 8.495 9.117 0.145 0.8600 0.5493 0.1378 13190TIP3 OH296143 5.157 10.439 10.268 -0.3713 -0.1181 -0.3437 13190TIP3 H196144 5.123 10.505 10.208 -1.4736 -1.1279 -0.8538 13190TIP3 H296145 5.171 10.361 10.214 -2.0215 -1.2696 0.7832 13191TIP3 OH296146 2.438 10.354 2.013 0.7423 -0.1374 0.6082 13191TIP3 H196147 2.500 10.364 1.941 -0.3292 0.9536 -0.2097 13191TIP3 H296148 2.360 10.401 1.984 0.0414 -0.2394 2.2171 13192TIP3 OH296149 9.781 9.677 0.137 -0.3141 -0.2500 -0.9349 13192TIP3 H196150 9.824 9.698 0.220 2.2591 -2.9517 -1.3878 13192TIP3 H296151 9.776 9.760 0.091 1.5766 0.7468 0.5197 13193TIP3 OH296152 9.801 10.159 2.613 -0.1204 -0.8196 -0.2135 13193TIP3 H196153 9.883 10.111 2.603 0.3865 0.1051 -0.6198 13193TIP3 H296154 9.823 10.232 2.669 -0.3789 0.0816 -1.2507 13194TIP3 OH296155 11.146 2.327 11.319 -0.2618 -0.9071 0.1180 13194TIP3 H196156 11.070 2.269 11.311 -1.2255 0.1045 1.4094 13194TIP3 H296157 11.157 2.363 11.231 -1.8845 -0.3956 0.0769 13195TIP3 OH296158 4.098 5.659 9.188 0.5985 -0.1403 -0.0963 13195TIP3 H196159 4.142 5.667 9.273 -0.0316 -0.5195 0.2694 13195TIP3 H296160 4.137 5.728 9.134 0.1297 0.9068 0.8752 13196TIP3 OH296161 10.602 0.088 1.769 0.2161 -0.3540 0.2135 13196TIP3 H196162 10.649 0.162 1.730 1.5045 -1.5750 -0.6596 13196TIP3 H296163 10.531 0.128 1.818 0.9980 1.4740 -0.0592 13197TIP3 OH296164 6.343 7.316 2.002 0.2021 0.7221 -0.2647 13197TIP3 H196165 6.417 7.261 2.029 1.0071 1.0850 -1.6025 13197TIP3 H296166 6.266 7.273 2.040 1.1531 0.9516 2.1203 13198TIP3 OH296167 10.211 2.962 9.500 -0.2865 0.4465 -0.0722 13198TIP3 H196168 10.247 2.874 9.491 1.2208 1.1239 -1.2138 13198TIP3 H296169 10.254 3.012 9.430 -1.2235 2.0450 0.4515 13199TIP3 OH296170 8.847 6.320 0.150 0.9835 -0.2268 0.2421 13199TIP3 H196171 8.761 6.285 0.127 1.0483 -0.9932 1.1069 13199TIP3 H296172 8.828 6.389 0.214 0.8942 1.0006 -1.0534 13200TIP3 OH296173 10.857 8.216 11.228 0.6895 0.1374 0.1502 13200TIP3 H196174 10.890 8.199 11.140 0.9785 1.4259 -0.0160 13200TIP3 H296175 10.889 8.304 11.249 0.4088 -0.0492 1.4444 13201TIP3 OH296176 3.313 2.755 2.726 -0.5740 0.6035 0.2015 13201TIP3 H196177 3.249 2.814 2.687 0.7894 1.5346 -0.6819 13201TIP3 H296178 3.339 2.798 2.807 -0.9530 0.2722 0.5095 13202TIP3 OH296179 2.504 3.671 9.161 0.8027 -0.2976 -0.0120 13202TIP3 H196180 2.560 3.718 9.222 -0.0744 -0.4717 0.9534 13202TIP3 H296181 2.441 3.625 9.216 0.1563 -0.6894 -1.0365 13203TIP3 OH296182 8.122 7.470 0.239 -0.1872 -0.4621 0.7197 13203TIP3 H196183 8.055 7.496 0.176 -0.0671 -1.9665 -0.0910 13203TIP3 H296184 8.077 7.470 0.323 -0.2085 2.1125 0.7883 13204TIP3 OH296185 6.035 8.407 3.136 -0.6380 0.4672 -0.0612 13204TIP3 H196186 5.966 8.382 3.197 -1.3423 -2.2800 -1.7803 13204TIP3 H296187 6.109 8.353 3.160 -1.3003 -1.5939 -2.1817 13205TIP3 OH296188 3.844 2.280 2.642 -0.6791 0.0510 -0.1407 13205TIP3 H196189 3.934 2.307 2.621 -1.3115 1.4123 -1.2474 13205TIP3 H296190 3.826 2.323 2.726 -0.7329 0.8649 -0.5600 13206TIP3 OH296191 8.600 5.889 10.970 -0.5221 -0.2598 0.7871 13206TIP3 H196192 8.639 5.867 11.054 2.5674 2.5846 0.3038 13206TIP3 H296193 8.566 5.977 10.981 1.3924 0.8448 -1.2471 13207TIP3 OH296194 6.615 2.103 11.849 -0.3515 0.5977 0.2218 13207TIP3 H196195 6.537 2.063 11.888 0.3247 -0.5312 0.4778 13207TIP3 H296196 6.589 2.192 11.828 -2.3507 -0.3175 -1.5829 13208TIP3 OH296197 11.085 0.067 9.843 -0.3018 -0.0976 0.0667 13208TIP3 H196198 11.001 0.113 9.852 0.4717 1.1337 1.3715 13208TIP3 H296199 11.150 0.137 9.837 0.7472 -1.0330 0.2378 13209TIP3 OH296200 8.754 11.803 9.832 -0.2127 -0.7187 -0.1958 13209TIP3 H196201 8.819 11.865 9.799 -0.0740 -0.9169 -0.2929 13209TIP3 H296202 8.675 11.822 9.782 0.1309 -1.3386 -0.9863 13210TIP3 OH296203 2.654 6.096 0.064 0.0414 -0.1068 0.4372 13210TIP3 H196204 2.661 6.096 0.159 -1.7964 -0.2175 0.6159 13210TIP3 H296205 2.744 6.097 0.033 0.6983 -1.3044 2.1714 13211TIP3 OH296206 2.966 7.340 12.486 -0.4548 0.1793 0.0661 13211TIP3 H196207 3.051 7.377 12.463 -0.7191 0.4315 -0.5082 13211TIP3 H296208 2.944 7.282 12.414 -0.4853 -0.3745 0.5097 13212TIP3 OH296209 11.315 4.594 8.957 -0.2128 -0.3136 0.0228 13212TIP3 H196210 11.312 4.534 8.882 2.8855 0.4198 -0.8422 13212TIP3 H296211 11.297 4.680 8.919 -0.7718 -0.2007 0.5359 13213TIP3 OH296212 1.138 11.067 2.860 0.2851 0.1956 0.2287 13213TIP3 H196213 1.175 11.037 2.943 1.2376 -2.6342 -1.0908 13213TIP3 H296214 1.125 10.987 2.809 -1.5688 1.6908 -1.8789 13214TIP3 OH296215 11.115 9.780 0.087 -0.1033 -0.7213 -0.1177 13214TIP3 H196216 11.048 9.825 0.035 0.5406 2.0098 1.2460 13214TIP3 H296217 11.069 9.705 0.125 -1.2553 -1.2931 -2.4310 13215TIP3 OH296218 11.170 8.836 4.592 -0.5023 -0.6012 0.0065 13215TIP3 H196219 11.212 8.780 4.657 0.1869 -1.3416 -1.0596 13215TIP3 H296220 11.096 8.785 4.561 -2.9012 1.0341 2.5156 13216TIP3 OH296221 8.970 2.720 10.006 0.4801 0.0146 -0.3362 13216TIP3 H196222 8.944 2.782 9.937 0.3755 1.2378 0.7715 13216TIP3 H296223 9.062 2.702 9.987 0.8664 1.4570 -0.0184 13217TIP3 OH296224 7.122 9.329 11.141 0.5813 -0.1510 -0.1188 13217TIP3 H196225 7.181 9.392 11.184 0.4626 0.0161 -0.1981 13217TIP3 H296226 7.047 9.322 11.201 0.1134 0.5799 -0.5963 13218TIP3 OH296227 1.419 5.268 2.341 0.1569 0.4978 -0.2013 13218TIP3 H196228 1.347 5.216 2.305 -0.3521 -0.3293 1.8396 13218TIP3 H296229 1.433 5.337 2.277 -0.3472 -1.1171 -2.1604 13219TIP3 OH296230 8.619 10.509 12.513 -0.3097 0.1294 -0.5051 13219TIP3 H196231 8.715 10.509 12.518 -0.0784 -0.1126 -3.2011 13219TIP3 H296232 8.592 10.435 12.567 0.9631 0.4668 0.6560 13220TIP3 OH296233 4.605 8.619 9.189 0.3832 -0.6046 -0.8550 13220TIP3 H196234 4.525 8.655 9.150 0.4451 -0.8336 -1.2021 13220TIP3 H296235 4.661 8.694 9.205 -0.0334 -0.4030 -0.2983 13221TIP3 OH296236 9.900 10.365 0.154 -0.6131 -0.0234 0.4709 13221TIP3 H196237 9.813 10.328 0.143 -0.6356 0.2909 -0.5878 13221TIP3 H296238 9.928 10.388 0.065 0.1320 0.8112 0.8951 13222TIP3 OH296239 1.061 11.747 2.397 0.7052 0.1825 -0.6097 13222TIP3 H196240 1.016 11.668 2.426 -0.7511 0.8204 -1.0573 13222TIP3 H296241 1.124 11.766 2.466 0.6642 -1.0344 -0.2222 13223TIP3 OH296242 0.233 11.237 0.284 -0.2514 0.2321 0.8501 13223TIP3 H196243 0.259 11.317 0.330 0.2058 1.6344 -1.6708 13223TIP3 H296244 0.249 11.257 0.191 0.1649 -2.9014 0.1569 13224TIP3 OH296245 3.808 6.838 9.088 0.0463 0.3157 -0.1087 13224TIP3 H196246 3.765 6.758 9.114 -0.4307 -0.3104 -2.5400 13224TIP3 H296247 3.824 6.886 9.170 -1.1982 -1.4514 1.2209 13225TIP3 OH296248 1.959 7.947 8.617 0.2059 0.4395 -0.4132 13225TIP3 H196249 2.037 7.929 8.670 0.0148 -2.0409 -0.8670 13225TIP3 H296250 1.992 7.946 8.527 -0.3033 -0.4502 -0.5970 13226TIP3 OH296251 5.883 1.109 10.952 0.4790 -0.5058 0.2397 13226TIP3 H196252 5.824 1.174 10.913 0.3663 -0.9804 -0.3928 13226TIP3 H296253 5.842 1.086 11.035 -0.2957 -0.9356 -0.2609 13227TIP3 OH296254 7.651 0.816 1.964 0.2777 0.1138 0.6080 13227TIP3 H196255 7.646 0.846 1.873 -0.5173 1.1707 0.9643 13227TIP3 H296256 7.730 0.763 1.968 0.1154 -0.2758 -0.7898 13228TIP3 OH296257 5.510 8.096 9.269 0.4110 0.2274 0.0792 13228TIP3 H196258 5.503 8.016 9.217 -1.2169 0.4236 -0.0510 13228TIP3 H296259 5.538 8.065 9.355 -1.1988 -0.6512 0.3358 13229TIP3 OH296260 1.746 4.599 0.719 0.0056 -0.0144 0.1142 13229TIP3 H196261 1.736 4.525 0.779 1.1113 -0.4938 -0.2743 13229TIP3 H296262 1.778 4.670 0.774 -1.7551 0.4415 0.6380 13230TIP3 OH296263 2.959 8.423 10.231 -0.5407 0.3891 -0.3641 13230TIP3 H196264 2.920 8.335 10.225 0.6148 -0.3568 1.8500 13230TIP3 H296265 2.910 8.466 10.301 0.5061 0.5676 0.2832 13231TIP3 OH296266 2.388 2.292 8.648 -0.2519 0.3431 -0.4753 13231TIP3 H196267 2.431 2.294 8.562 -2.1743 0.3188 -1.4819 13231TIP3 H296268 2.306 2.339 8.635 -1.1957 -0.8107 1.0001 13232TIP3 OH296269 5.591 1.431 4.873 -0.4649 -0.3434 0.0981 13232TIP3 H196270 5.635 1.419 4.957 -0.1521 -0.9070 -0.1434 13232TIP3 H296271 5.660 1.466 4.816 -1.0829 1.6401 0.4989 13233TIP3 OH296272 7.788 5.546 3.184 -0.0354 0.2354 0.1051 13233TIP3 H196273 7.843 5.480 3.226 0.7678 -0.1612 -1.5007 13233TIP3 H296274 7.831 5.562 3.100 0.4819 3.6747 0.8875 13234TIP3 OH296275 6.894 4.749 11.601 0.5083 -0.0420 -0.5645 13234TIP3 H196276 6.983 4.725 11.575 0.7640 1.3961 -1.1018 13234TIP3 H296277 6.854 4.666 11.630 1.4155 -1.0567 -2.0484 13235TIP3 OH296278 0.774 0.561 12.386 0.1408 0.0647 0.4478 13235TIP3 H196279 0.680 0.543 12.384 -0.1898 1.6718 -1.9173 13235TIP3 H296280 0.788 0.605 12.470 -1.3435 0.3667 0.5583 13236TIP3 OH296281 2.636 1.736 1.024 -0.3682 -0.0353 0.0422 13236TIP3 H196282 2.607 1.653 1.061 -0.3758 0.0266 0.1768 13236TIP3 H296283 2.616 1.729 0.930 -0.8736 0.0281 0.1403 13237TIP3 OH296284 10.846 7.152 1.270 -0.0912 0.1396 0.5634 13237TIP3 H196285 10.899 7.131 1.346 2.0800 1.5051 -0.4760 13237TIP3 H296286 10.905 7.198 1.211 -1.8483 -0.3133 -1.7078 13238TIP3 OH296287 8.588 7.697 1.763 -0.2961 -0.3875 0.4254 13238TIP3 H196288 8.540 7.705 1.846 1.9775 0.4027 1.7301 13238TIP3 H296289 8.674 7.734 1.781 0.2641 -0.1403 -2.3380 13239TIP3 OH296290 7.206 6.043 8.318 0.2353 0.2446 -0.3859 13239TIP3 H196291 7.198 5.953 8.288 0.8366 -0.1852 0.6989 13239TIP3 H296292 7.249 6.089 8.246 -2.5000 0.3312 -2.1042 13240TIP3 OH296293 5.743 11.212 4.448 -0.5038 -0.3696 0.7437 13240TIP3 H196294 5.791 11.279 4.399 1.9091 -1.4470 1.4866 13240TIP3 H296295 5.702 11.261 4.520 -0.3964 0.5768 0.1863 13241TIP3 OH296296 5.446 1.084 4.079 0.2848 -0.5967 0.0687 13241TIP3 H196297 5.527 1.106 4.033 -0.3835 3.2360 0.4271 13241TIP3 H296298 5.474 1.044 4.161 1.6208 -2.6743 -1.3128 13242TIP3 OH296299 1.586 2.371 12.560 0.2723 0.3243 0.4302 13242TIP3 H196300 1.581 2.404 12.650 1.4950 0.5572 0.4212 13242TIP3 H296301 1.675 2.389 12.532 -0.1460 0.4228 -0.9129 13243TIP3 OH296302 0.233 0.823 1.052 0.1796 0.1653 0.2220 13243TIP3 H196303 0.256 0.786 0.967 1.1406 -0.1026 0.5910 13243TIP3 H296304 0.137 0.831 1.049 0.2516 0.8620 -1.1701 13244TIP3 OH296305 0.880 7.471 2.113 0.0655 0.0334 0.5991 13244TIP3 H196306 0.813 7.533 2.083 -2.9060 -1.3451 3.6264 13244TIP3 H296307 0.858 7.389 2.069 -0.8744 -0.6274 2.2069 13245TIP3 OH296308 9.790 7.994 8.736 0.0935 -0.3910 0.2210 13245TIP3 H196309 9.770 8.040 8.655 0.0479 0.0656 0.4873 13245TIP3 H296310 9.876 7.954 8.722 -0.1486 -0.7554 -0.2392 13246TIP3 OH296311 7.592 9.930 1.474 1.0442 0.6314 -0.1704 13246TIP3 H196312 7.537 9.949 1.398 -0.4635 0.5948 0.8632 13246TIP3 H296313 7.530 9.918 1.546 2.4625 1.9377 1.3505 13247TIP3 OH296314 9.742 0.170 10.238 -0.4426 0.2254 0.0325 13247TIP3 H196315 9.781 0.092 10.278 -0.2400 0.0304 -0.5413 13247TIP3 H296316 9.788 0.180 10.155 -1.3652 0.2116 -0.4908 13248TIP3 OH296317 4.103 5.288 9.994 -0.9415 -0.5900 0.5055 13248TIP3 H196318 4.137 5.344 9.925 -0.1746 -0.0018 1.3282 13248TIP3 H296319 4.030 5.337 10.032 0.8836 0.8277 2.4710 13249TIP3 OH296320 4.937 5.984 10.564 -0.4136 0.7171 -0.3893 13249TIP3 H196321 4.849 6.023 10.563 -0.5508 0.4094 -1.0831 13249TIP3 H296322 4.922 5.892 10.586 -0.2527 0.6952 -0.3697 13250TIP3 OH296323 2.254 2.404 10.952 -0.1953 0.1696 -0.0175 13250TIP3 H196324 2.206 2.343 10.896 1.6120 -2.3541 0.9637 13250TIP3 H296325 2.209 2.400 11.036 -1.3864 1.9804 -0.5275 13251TIP3 OH296326 7.056 8.937 4.358 0.3170 -0.3165 0.0953 13251TIP3 H196327 7.066 9.005 4.425 -1.8637 0.6318 -0.4757 13251TIP3 H296328 7.055 8.855 4.408 0.7906 0.2038 1.0068 13252TIP3 OH296329 2.490 6.094 12.552 -0.2878 0.3753 -0.0415 13252TIP3 H196330 2.544 6.119 12.627 0.8852 -0.0727 -0.7115 13252TIP3 H296331 2.524 6.147 12.480 0.2846 -0.9891 -0.8113 13253TIP3 OH296332 9.253 8.811 3.802 -0.3819 -0.6247 0.5285 13253TIP3 H196333 9.317 8.815 3.731 0.9467 0.3128 1.7369 13253TIP3 H296334 9.171 8.788 3.758 0.0803 1.2809 -1.5396 13254TIP3 OH296335 7.206 7.077 8.913 -0.4644 -0.1557 -0.2773 13254TIP3 H196336 7.271 7.147 8.905 -0.1372 -0.0252 2.4991 13254TIP3 H296337 7.253 6.997 8.891 0.4108 0.0430 0.8084 13255TIP3 OH296338 10.895 6.384 10.445 -0.1290 -0.1594 -0.2338 13255TIP3 H196339 10.986 6.359 10.462 0.4067 3.2675 3.5712 13255TIP3 H296340 10.843 6.312 10.480 1.1168 -1.1429 -0.3377 13256TIP3 OH296341 4.334 11.011 2.453 0.5254 0.3775 0.1532 13256TIP3 H196342 4.271 11.033 2.385 1.0869 1.5135 -0.0081 13256TIP3 H296343 4.298 10.932 2.494 0.6678 -0.9439 -2.0970 13257TIP3 OH296344 5.447 2.814 0.630 0.3255 -0.0068 -0.2574 13257TIP3 H196345 5.528 2.793 0.676 0.1993 0.7922 0.3350 13257TIP3 H296346 5.422 2.900 0.662 0.4028 0.7147 -2.0584 13258TIP3 OH296347 1.651 11.577 3.296 0.1918 -0.1261 0.0937 13258TIP3 H196348 1.677 11.659 3.338 -0.2498 0.0904 -0.0456 13258TIP3 H296349 1.571 11.600 3.248 -1.4798 -1.2492 2.1752 13259TIP3 OH296350 10.111 11.637 8.626 0.4121 0.7531 0.0759 13259TIP3 H196351 10.094 11.710 8.685 -0.1555 0.9706 -0.3482 13259TIP3 H296352 10.135 11.678 8.543 0.9551 0.4506 0.0751 13260TIP3 OH296353 9.453 8.617 10.252 -0.3262 -0.1586 0.2277 13260TIP3 H196354 9.466 8.529 10.289 -0.2014 -0.1494 0.2062 13260TIP3 H296355 9.502 8.675 10.311 -1.2189 0.0292 0.8189 13261TIP3 OH296356 0.580 1.214 11.281 0.2398 0.2263 0.0241 13261TIP3 H196357 0.644 1.180 11.218 -0.1084 0.7897 -0.6517 13261TIP3 H296358 0.521 1.141 11.298 2.3273 -1.0483 2.4213 13262TIP3 OH296359 4.769 2.099 9.672 -0.0383 0.3932 -0.5250 13262TIP3 H196360 4.711 2.086 9.746 2.7863 1.3571 2.0662 13262TIP3 H296361 4.818 2.017 9.664 1.1859 1.0207 0.1852 13263TIP3 OH296362 8.513 7.565 1.288 -0.0942 -0.3793 -0.1517 13263TIP3 H196363 8.467 7.608 1.216 1.3703 1.2718 -0.1698 13263TIP3 H296364 8.581 7.514 1.245 0.6906 0.4947 0.0159 13264TIP3 OH296365 4.416 9.770 8.865 0.2692 0.0070 -0.1345 13264TIP3 H196366 4.330 9.740 8.836 0.8446 -2.1315 0.1837 13264TIP3 H296367 4.453 9.694 8.910 1.3931 1.6289 1.8274 13265TIP3 OH296368 4.947 2.010 3.302 0.0295 -0.6479 0.2033 13265TIP3 H196369 4.890 1.938 3.328 -0.0775 -1.2563 -1.5759 13265TIP3 H296370 5.030 1.992 3.346 -0.6264 -0.6518 1.4891 13266TIP3 OH296371 11.126 9.834 2.332 0.1071 0.8217 0.1819 13266TIP3 H196372 11.165 9.792 2.255 0.9082 0.7601 0.5984 13266TIP3 H296373 11.044 9.786 2.346 -0.0970 0.8981 -0.6799 13267TIP3 OH296374 6.675 7.859 9.363 -0.4892 -0.2933 0.1630 13267TIP3 H196375 6.598 7.907 9.394 -0.9046 -0.1387 -1.0834 13267TIP3 H296376 6.727 7.844 9.443 -2.2193 -1.1953 1.1825 13268TIP3 OH296377 4.064 3.844 1.545 -0.1619 -0.1776 0.0025 13268TIP3 H196378 4.115 3.773 1.508 -0.3894 -0.2020 -0.2636 13268TIP3 H296379 4.124 3.918 1.547 0.2369 -0.5083 0.7646 13269TIP3 OH296380 3.201 11.306 1.314 -0.2040 0.4942 0.4116 13269TIP3 H196381 3.281 11.284 1.360 1.5606 1.4359 -1.9790 13269TIP3 H296382 3.158 11.370 1.370 0.4121 -0.4333 1.9971 13270TIP3 OH296383 2.459 4.875 1.364 0.2953 -0.4362 -0.1683 13270TIP3 H196384 2.389 4.811 1.351 -1.6093 1.4608 0.3404 13270TIP3 H296385 2.421 4.942 1.421 2.0119 1.4447 -1.1081 13271TIP3 OH296386 9.925 0.838 0.975 0.0889 0.6269 0.7185 13271TIP3 H196387 10.001 0.895 0.969 -1.1927 2.3069 -0.5010 13271TIP3 H296388 9.942 0.767 0.913 0.9372 0.5967 0.9757 13272TIP3 OH296389 0.345 4.571 1.212 -0.0661 -0.3639 0.1258 13272TIP3 H196390 0.402 4.502 1.247 1.3998 1.5597 1.7519 13272TIP3 H296391 0.392 4.604 1.135 -0.9938 -1.3871 -0.9389 13273TIP3 OH296392 4.322 11.060 3.716 -0.0217 -0.0437 -0.3517 13273TIP3 H196393 4.281 11.128 3.769 1.8487 -1.0508 2.6690 13273TIP3 H296394 4.260 10.987 3.718 -1.2212 0.8570 -2.0769 13274TIP3 OH296395 7.973 7.452 10.772 0.3328 0.5606 -0.2492 13274TIP3 H196396 7.890 7.414 10.742 2.0488 -2.7741 -1.2211 13274TIP3 H296397 8.029 7.452 10.694 2.2134 -0.2790 1.0333 13275TIP3 OH296398 9.477 10.308 0.923 0.1897 0.6136 -0.4888 13275TIP3 H196399 9.566 10.335 0.900 0.6013 -2.4178 -3.2804 13275TIP3 H296400 9.488 10.228 0.973 -1.0281 1.9242 2.0621 13276TIP3 OH296401 0.654 5.865 12.606 0.4541 -0.4183 -0.1162 13276TIP3 H196402 0.743 5.854 12.639 0.1788 -0.7693 0.5227 13276TIP3 H296403 0.598 5.833 12.676 -0.1910 0.0403 -0.4101 13277TIP3 OH296404 11.464 11.353 1.670 -0.3315 0.4760 0.3675 13277TIP3 H196405 11.514 11.322 1.745 -1.0583 -0.1157 0.6128 13277TIP3 H296406 11.376 11.369 1.704 -0.6654 0.2156 -0.3479 13278TIP3 OH296407 9.475 10.202 11.472 -0.0187 0.1114 -0.1473 13278TIP3 H196408 9.525 10.283 11.458 1.6565 -0.9392 -0.5242 13278TIP3 H296409 9.540 10.138 11.502 -1.1450 -1.3177 -0.6323 13279TIP3 OH296410 3.988 3.786 11.206 -0.0198 0.3225 -0.1646 13279TIP3 H196411 4.065 3.747 11.163 0.3749 -0.1090 0.8976 13279TIP3 H296412 4.007 3.880 11.207 0.0360 0.3228 -0.7861 13280TIP3 OH296413 2.941 0.799 11.511 -0.1142 0.7765 0.5462 13280TIP3 H196414 2.848 0.823 11.506 0.4741 3.2413 0.3470 13280TIP3 H296415 2.979 0.862 11.572 1.4573 -0.1906 0.6269 13281TIP3 OH296416 8.407 11.752 3.784 -0.2718 0.3801 0.0008 13281TIP3 H196417 8.367 11.813 3.846 0.0833 1.8901 -1.1818 13281TIP3 H296418 8.386 11.665 3.818 -0.8082 1.1535 1.7481 13282TIP3 OH296419 3.301 1.627 12.834 -0.4040 0.1257 -0.0073 13282TIP3 H196420 3.295 1.664 12.746 0.0480 1.8680 0.6620 13282TIP3 H296421 3.349 1.545 12.822 1.8949 1.5203 -1.0941 13283TIP3 OH296422 5.216 9.388 11.056 0.0923 -0.6879 -0.1626 13283TIP3 H196423 5.211 9.320 10.989 -0.9137 -1.1916 0.4041 13283TIP3 H296424 5.133 9.435 11.048 0.5566 0.1402 -0.1931 13284TIP3 OH296425 10.916 11.462 1.973 0.0774 0.0835 -0.3780 13284TIP3 H196426 10.962 11.512 1.906 0.2077 0.8329 0.2561 13284TIP3 H296427 10.981 11.398 2.003 0.1521 0.0156 -0.6814 13285TIP3 OH296428 5.775 6.416 9.336 0.2888 0.0807 -0.3012 13285TIP3 H196429 5.746 6.433 9.247 -3.1986 -1.5165 0.3393 13285TIP3 H296430 5.788 6.503 9.374 -1.0892 0.8745 -1.5389 13286TIP3 OH296431 9.561 0.734 2.539 0.4150 -0.5822 0.3023 13286TIP3 H196432 9.506 0.668 2.497 2.6093 -2.3342 -0.0250 13286TIP3 H296433 9.527 0.741 2.628 -0.6980 -1.1231 -0.0622 13287TIP3 OH296434 3.930 0.242 12.911 -0.3692 0.3347 0.4171 13287TIP3 H196435 3.991 0.304 12.950 0.8799 0.0354 -0.9859 13287TIP3 H296436 3.908 0.280 12.826 -0.6056 -0.5170 0.0897 13288TIP3 OH296437 3.696 3.196 3.937 -0.0153 0.8714 1.2050 13288TIP3 H196438 3.605 3.167 3.951 -0.1009 1.3449 1.6693 13288TIP3 H296439 3.697 3.228 3.847 -0.1271 0.2031 0.9605 13289TIP3 OH296440 6.246 7.354 2.774 -0.1650 -0.5122 0.1505 13289TIP3 H196441 6.308 7.295 2.731 -0.1207 -1.2563 1.2129 13289TIP3 H296442 6.162 7.307 2.770 -0.9027 0.8208 -1.9943 13290TIP3 OH296443 3.480 9.835 12.939 -0.0868 0.1250 0.6331 13290TIP3 H196444 3.417 9.788 12.994 -1.5553 1.2008 -0.0738 13290TIP3 H296445 3.447 9.924 12.936 2.0813 1.0049 1.0966 13291TIP3 OH296446 3.657 9.413 10.347 -0.4803 0.2797 0.2820 13291TIP3 H196447 3.603 9.450 10.416 -0.5759 -0.6716 0.7355 13291TIP3 H296448 3.682 9.327 10.380 -0.1065 0.0171 -0.6556 13292TIP3 OH296449 6.497 11.734 2.743 -0.5669 -0.4126 0.2390 13292TIP3 H196450 6.422 11.680 2.718 -0.3457 -1.0168 0.8411 13292TIP3 H296451 6.494 11.735 2.839 -1.5813 2.0966 0.2503 13293TIP3 OH296452 4.459 9.718 1.725 0.2786 -0.2990 0.3466 13293TIP3 H196453 4.509 9.687 1.649 -0.0286 1.4699 -0.6365 13293TIP3 H296454 4.487 9.662 1.797 1.4661 -1.2644 -0.8182 13294TIP3 OH296455 3.318 11.479 10.215 -0.7056 -0.2486 1.0700 13294TIP3 H196456 3.370 11.399 10.221 -0.6482 -0.2752 0.3092 13294TIP3 H296457 3.382 11.549 10.202 -0.7765 -0.1210 1.4019 13295TIP3 OH296458 11.430 2.262 10.185 0.3230 -0.1135 0.5008 13295TIP3 H196459 11.412 2.268 10.091 -0.6181 -0.4076 0.6533 13295TIP3 H296460 11.402 2.174 10.210 -2.2698 0.9357 1.6062 13296TIP3 OH296461 4.039 7.739 8.938 0.5700 -0.0959 -0.1136 13296TIP3 H196462 4.023 7.684 9.015 -1.2719 1.1245 0.4704 13296TIP3 H296463 4.106 7.801 8.967 1.4779 -1.0016 -0.2422 13297TIP3 OH296464 7.722 11.264 9.989 -0.3597 -0.3949 -0.4599 13297TIP3 H196465 7.735 11.358 9.983 -1.5954 -0.1833 -0.0341 13297TIP3 H296466 7.794 11.233 10.044 -0.3884 0.4131 0.0397 13298TIP3 OH296467 9.502 0.610 12.214 -0.6668 0.6894 -0.3041 13298TIP3 H196468 9.495 0.703 12.195 -0.7479 0.6514 -0.4615 13298TIP3 H296469 9.467 0.600 12.303 -1.5653 0.6666 -0.6516 13299TIP3 OH296470 0.058 1.268 12.957 -0.0454 0.7716 0.0067 13299TIP3 H196471 0.081 1.176 12.944 -0.9942 0.6207 -0.7608 13299TIP3 H296472 0.139 1.309 12.986 0.7250 -0.0600 -0.8867 13300TIP3 OH296473 9.182 2.276 11.705 0.3589 -0.2328 0.6645 13300TIP3 H196474 9.120 2.210 11.674 -0.3093 -0.0876 1.6461 13300TIP3 H296475 9.198 2.253 11.797 -1.8381 2.3452 1.8359 13301TIP3 OH296476 8.731 1.277 0.631 0.2476 -0.3347 -0.0603 13301TIP3 H196477 8.714 1.371 0.632 -1.0737 -0.4271 -3.0763 13301TIP3 H296478 8.814 1.268 0.585 0.1652 -0.6511 -0.1527 13302TIP3 OH296479 1.881 6.073 8.821 0.4364 0.1015 0.0954 13302TIP3 H196480 1.940 6.086 8.747 -1.4589 1.2521 -1.2773 13302TIP3 H296481 1.868 6.161 8.858 -1.3206 0.0777 -0.3812 13303TIP3 OH296482 10.739 8.904 1.542 0.7319 0.5563 0.8730 13303TIP3 H196483 10.772 8.984 1.582 1.3386 1.1167 -0.6727 13303TIP3 H296484 10.811 8.873 1.487 1.1585 -2.0066 2.6944 13304TIP3 OH296485 3.540 9.581 12.816 0.3345 -0.3921 0.4219 13304TIP3 H196486 3.605 9.580 12.886 0.5907 -1.4492 0.1963 13304TIP3 H296487 3.498 9.667 12.822 2.2274 0.6141 0.1428 13305TIP3 OH296488 11.074 9.379 10.469 0.0828 -0.1794 0.4980 13305TIP3 H196489 10.998 9.364 10.412 0.3070 0.4825 0.0116 13305TIP3 H296490 11.046 9.446 10.531 0.3935 0.3667 0.0569 13306TIP3 OH296491 4.740 0.665 0.258 0.0477 0.2047 -0.1654 13306TIP3 H196492 4.778 0.729 0.318 -0.0487 -0.8710 1.0880 13306TIP3 H296493 4.739 0.583 0.308 0.3320 -0.8289 -1.7698 13307TIP3 OH296494 5.822 1.558 2.751 0.3888 0.2094 -0.1741 13307TIP3 H196495 5.862 1.549 2.838 0.7017 -0.3248 -0.3726 13307TIP3 H296496 5.730 1.580 2.770 0.3276 -0.4105 0.3011 13308TIP3 OH296497 2.802 5.968 8.675 0.0768 0.3092 -0.4422 13308TIP3 H196498 2.723 5.943 8.723 0.6572 0.3525 0.5701 13308TIP3 H296499 2.785 5.941 8.585 -0.2422 -1.6750 0.1597 13309TIP3 OH296500 2.240 6.651 2.839 0.8268 -0.0036 -0.1810 13309TIP3 H196501 2.218 6.736 2.876 1.4737 0.0287 0.1432 13309TIP3 H296502 2.203 6.653 2.750 1.9787 1.1289 -0.6605 13310TIP3 OH296503 11.196 4.034 11.779 -0.3745 0.4882 -0.2919 13310TIP3 H196504 11.106 4.002 11.772 -0.4067 0.9286 -2.7092 13310TIP3 H296505 11.230 3.992 11.858 -1.9445 -1.5450 -0.6146 13311TIP3 OH296506 6.084 3.464 0.392 0.1512 0.0556 0.2637 13311TIP3 H196507 6.073 3.414 0.473 0.5280 0.7586 0.7577 13311TIP3 H296508 6.024 3.538 0.401 -1.2600 -0.8550 -0.9572 13312TIP3 OH296509 0.866 3.932 11.280 -0.1473 -0.4748 -0.4634 13312TIP3 H196510 0.876 4.025 11.300 0.8624 -0.6134 -0.3123 13312TIP3 H296511 0.943 3.890 11.318 0.2442 -1.1554 -1.9433 13313TIP3 OH296512 2.447 0.702 11.432 0.1687 0.2075 0.1881 13313TIP3 H196513 2.510 0.687 11.361 1.1571 1.4727 0.7617 13313TIP3 H296514 2.458 0.628 11.491 1.5363 0.6963 0.5659 13314TIP3 OH296515 9.405 2.274 3.908 -0.1688 -0.2803 0.5656 13314TIP3 H196516 9.319 2.296 3.941 -0.0652 1.8305 -0.4145 13314TIP3 H296517 9.465 2.335 3.952 0.4307 0.1433 -0.7705 13315TIP3 OH296518 6.344 3.800 1.520 -0.0245 -0.3635 0.1823 13315TIP3 H196519 6.439 3.801 1.509 -0.0851 -2.1507 -0.8813 13315TIP3 H296520 6.319 3.709 1.504 -2.1476 0.4475 -1.6048 13316TIP3 OH296521 2.289 11.566 2.449 -0.1182 0.0694 -0.0233 13316TIP3 H196522 2.313 11.473 2.441 1.0307 0.3125 0.3084 13316TIP3 H296523 2.364 11.605 2.495 -0.6958 1.1163 0.0458 13317TIP3 OH296524 3.267 0.388 11.618 -0.3070 0.4628 0.4151 13317TIP3 H196525 3.172 0.386 11.616 -0.2806 -0.2604 -0.4552 13317TIP3 H296526 3.295 0.367 11.529 0.6702 -3.6879 1.4468 13318TIP3 OH296527 1.202 3.791 0.880 -0.3033 0.2147 0.1751 13318TIP3 H196528 1.221 3.797 0.787 0.8612 0.9149 0.4340 13318TIP3 H296529 1.141 3.863 0.897 -0.1525 0.3735 0.0420 13319TIP3 OH296530 8.182 0.210 11.073 0.3552 -0.0569 0.2380 13319TIP3 H196531 8.178 0.211 11.168 -1.2250 -1.4504 0.2368 13319TIP3 H296532 8.096 0.243 11.045 1.3011 1.7281 -0.7558 13320TIP3 OH296533 4.335 5.313 3.639 -0.0039 -0.1693 -0.1071 13320TIP3 H196534 4.386 5.232 3.631 -1.1744 -1.0001 0.5436 13320TIP3 H296535 4.261 5.289 3.694 -0.7245 1.1913 -0.4441 13321TIP3 OH296536 4.690 9.998 11.817 -0.6367 0.4991 -0.6066 13321TIP3 H196537 4.771 10.038 11.785 -0.6468 1.0327 0.0211 13321TIP3 H296538 4.666 9.936 11.749 0.9255 -0.5163 -0.2824 13322TIP3 OH296539 5.758 6.494 10.288 -1.0268 -0.5218 -1.0868 13322TIP3 H196540 5.823 6.447 10.341 -1.6406 -1.7909 -1.4199 13322TIP3 H296541 5.703 6.425 10.251 -2.6093 0.5243 -0.7842 13323TIP3 OH296542 0.631 4.054 9.575 -0.0074 -0.0492 0.2121 13323TIP3 H196543 0.608 4.064 9.483 0.4416 0.2453 0.1256 13323TIP3 H296544 0.549 4.033 9.619 0.1147 -2.3131 -0.5412 13324TIP3 OH296545 9.405 0.630 3.405 -0.1511 0.7222 -0.3546 13324TIP3 H196546 9.441 0.712 3.370 -1.2849 1.1561 -0.5222 13324TIP3 H296547 9.472 0.600 3.467 0.7355 1.2459 -1.0235 13325TIP3 OH296548 8.787 1.062 10.233 0.1012 -0.3702 -0.4060 13325TIP3 H196549 8.736 1.035 10.310 -1.4538 -0.5354 -1.4558 13325TIP3 H296550 8.722 1.079 10.166 1.3803 0.7581 -1.4096 13326TIP3 OH296551 8.801 7.333 0.896 0.0532 -0.2301 -0.1440 13326TIP3 H196552 8.740 7.381 0.841 -1.6174 -2.0633 0.0291 13326TIP3 H296553 8.787 7.369 0.984 0.2326 0.2863 -0.3196 13327TIP3 OH296554 8.273 8.361 11.572 0.1458 0.6537 0.8489 13327TIP3 H196555 8.278 8.355 11.667 0.6889 0.4472 0.8115 13327TIP3 H296556 8.361 8.337 11.542 -0.3248 -0.3804 0.2419 13328TIP3 OH296557 8.793 2.038 10.033 -0.1000 0.3639 0.1298 13328TIP3 H196558 8.720 2.029 9.973 1.0951 -0.0609 -1.3114 13328TIP3 H296559 8.783 2.126 10.070 -1.4106 0.2443 0.1057 13329TIP3 OH296560 1.554 6.990 3.156 0.1555 -0.3975 0.0949 13329TIP3 H196561 1.545 6.895 3.143 -1.1945 -0.2247 -0.4629 13329TIP3 H296562 1.530 7.028 3.072 -0.2846 0.4744 0.5943 13330TIP3 OH296563 4.624 6.463 0.010 -0.0029 -0.1965 0.0001 13330TIP3 H196564 4.693 6.406 -0.024 1.4894 1.4711 0.0637 13330TIP3 H296565 4.667 6.548 0.020 -2.4247 1.2735 -1.2453 13331TIP3 OH296566 6.212 4.490 2.183 -0.2416 0.3037 -0.0880 13331TIP3 H196567 6.209 4.400 2.153 0.5179 0.4776 -0.7035 13331TIP3 H296568 6.206 4.484 2.279 -5.4086 -0.1600 -0.1488 13332TIP3 OH296569 7.169 6.571 1.330 0.0649 -0.2123 0.4489 13332TIP3 H196570 7.237 6.559 1.263 0.2353 0.5721 0.4707 13332TIP3 H296571 7.093 6.603 1.281 0.0678 -0.0097 0.5778 13333TIP3 OH296572 6.981 11.353 2.603 -0.2208 0.0154 -0.1168 13333TIP3 H196573 6.899 11.361 2.652 -0.6807 -1.7781 -0.5278 13333TIP3 H296574 6.964 11.397 2.520 -1.3147 -1.5626 -0.7837 13334TIP3 OH296575 5.102 4.579 1.238 0.5405 0.6939 -0.1057 13334TIP3 H196576 5.035 4.557 1.302 0.7341 -0.3697 -0.2510 13334TIP3 H296577 5.179 4.530 1.266 0.5251 -0.0940 -1.3424 13335TIP3 OH296578 7.255 3.254 1.082 -0.4489 -0.6919 0.0721 13335TIP3 H196579 7.166 3.288 1.078 0.3060 1.4132 -0.1876 13335TIP3 H296580 7.258 3.187 1.014 -1.0588 1.3064 -2.0440 13336TIP3 OH296581 3.170 8.284 3.898 -0.3232 0.1283 -0.5967 13336TIP3 H196582 3.139 8.259 3.985 0.0254 -1.1056 -0.8005 13336TIP3 H296583 3.266 8.279 3.904 -0.3089 -1.9234 -1.5375 13337TIP3 OH296584 8.603 5.216 3.468 -0.3473 -0.3791 0.0453 13337TIP3 H196585 8.691 5.193 3.498 1.6082 1.3051 -3.7671 13337TIP3 H296586 8.586 5.157 3.394 -1.7771 0.3536 -0.2513 13338TIP3 OH296587 0.074 10.959 1.077 -0.1654 -0.0162 0.0909 13338TIP3 H196588 0.129 11.026 1.116 -0.2336 1.2507 -1.8264 13338TIP3 H296589 0.126 10.924 1.004 -1.4058 0.3951 -1.0352 13339TIP3 OH296590 4.221 1.353 3.708 -0.7108 -0.1666 0.4669 13339TIP3 H196591 4.236 1.309 3.624 -1.5554 -0.4544 0.4562 13339TIP3 H296592 4.288 1.316 3.766 1.3455 1.6380 -0.5956 13340TIP3 OH296593 1.787 9.735 2.546 0.0591 0.3588 0.5570 13340TIP3 H196594 1.832 9.652 2.530 0.2016 0.0385 2.3953 13340TIP3 H296595 1.762 9.731 2.639 -0.6573 2.0276 0.4676 13341TIP3 OH296596 11.742 6.288 3.851 -0.0987 -0.3650 -0.0945 13341TIP3 H196597 11.686 6.365 3.842 1.3921 0.7137 -0.5408 13341TIP3 H296598 11.821 6.320 3.894 0.6490 -1.6037 -0.4810 13342TIP3 OH296599 11.119 7.421 9.400 -0.0617 -0.3841 0.1667 13342TIP3 H196600 11.060 7.349 9.420 -0.3665 0.2400 1.6721 13342TIP3 H296601 11.114 7.432 9.305 -2.6073 -0.1404 0.2724 13343TIP3 OH296602 5.816 7.779 8.786 0.0227 0.2105 -0.4262 13343TIP3 H196603 5.769 7.820 8.859 2.0582 0.8931 0.5706 13343TIP3 H296604 5.753 7.718 8.749 -2.0805 2.0216 -0.0078 13344TIP3 OH296605 10.821 10.182 3.256 -1.5089 -0.3795 -0.3998 13344TIP3 H196606 10.737 10.163 3.212 -0.5340 -0.2191 -2.4748 13344TIP3 H296607 10.880 10.203 3.184 0.0656 0.5288 1.1061 13345TIP3 OH296608 11.380 11.184 3.149 0.1338 0.1630 -0.0794 13345TIP3 H196609 11.315 11.115 3.141 -1.8305 1.7216 1.3369 13345TIP3 H296610 11.359 11.245 3.079 -0.4985 1.0671 0.8668 13346TIP3 OH296611 0.057 1.661 12.729 -0.4371 0.1635 -0.3468 13346TIP3 H196612 -0.023 1.704 12.760 -0.2739 -0.2789 0.7187 13346TIP3 H296613 0.071 1.590 12.790 1.0591 0.5407 -0.2206 13347TIP3 OH296614 8.683 8.400 1.020 0.1595 -0.3687 0.0995 13347TIP3 H196615 8.635 8.363 1.094 2.8395 0.4970 2.4280 13347TIP3 H296616 8.763 8.348 1.014 0.5530 0.3383 -1.4666 13348TIP3 OH296617 0.074 2.015 9.947 -0.2433 -0.6097 -0.1255 13348TIP3 H196618 0.097 2.015 10.040 0.1918 -1.2477 -0.2246 13348TIP3 H296619 0.036 2.102 9.932 0.4884 -0.1763 0.4477 13349TIP3 OH296620 4.868 2.093 11.899 0.5027 0.3315 0.0744 13349TIP3 H196621 4.910 2.023 11.851 1.9104 0.0242 1.6442 13349TIP3 H296622 4.865 2.167 11.838 0.3646 -0.6333 -1.1050 13350TIP3 OH296623 7.620 5.469 3.642 -0.4058 -0.0713 -0.1590 13350TIP3 H196624 7.591 5.422 3.720 -0.0835 -0.6922 -0.4106 13350TIP3 H296625 7.684 5.411 3.600 1.8917 1.5544 0.8249 13351TIP3 OH296626 5.976 11.806 3.381 0.4016 -0.3688 0.1067 13351TIP3 H196627 5.946 11.738 3.442 1.6801 -1.3013 -0.2733 13351TIP3 H296628 5.897 11.832 3.334 -0.5489 0.0632 1.8212 13352TIP3 OH296629 7.755 3.038 10.574 -0.3064 0.3351 0.1706 13352TIP3 H196630 7.738 3.124 10.537 3.3654 1.0779 -0.1327 13352TIP3 H296631 7.750 2.978 10.500 1.5314 1.0117 -0.5525 13353TIP3 OH296632 2.503 8.055 12.729 0.1926 0.4522 -0.1630 13353TIP3 H196633 2.457 8.069 12.812 -0.3481 1.5867 -0.6338 13353TIP3 H296634 2.502 7.960 12.717 -0.4332 0.3325 0.7381 13354TIP3 OH296635 8.565 11.103 0.292 -0.1248 0.7926 -0.1393 13354TIP3 H196636 8.477 11.073 0.312 -0.1135 0.7333 -0.1789 13354TIP3 H296637 8.570 11.101 0.196 -0.5710 2.1813 -0.2166 13355TIP3 OH296638 7.631 11.048 11.847 -0.0554 -0.0333 0.2206 13355TIP3 H196639 7.581 11.093 11.779 -2.3508 -1.5939 0.7741 13355TIP3 H296640 7.722 11.072 11.829 -0.7629 1.2434 -2.1218 13356TIP3 OH296641 7.459 2.355 1.414 -0.0392 0.3879 0.8574 13356TIP3 H196642 7.397 2.324 1.348 3.1710 -0.2893 -2.1859 13356TIP3 H296643 7.468 2.448 1.396 0.1840 0.3763 0.9022 13357TIP3 OH296644 0.257 2.932 9.747 0.3997 0.1292 0.1077 13357TIP3 H196645 0.301 2.847 9.755 -0.9488 -0.5328 0.9066 13357TIP3 H296646 0.317 2.995 9.787 0.8434 -0.6623 0.7153 13358TIP3 OH296647 6.931 9.007 11.705 0.3564 -0.2346 -0.2103 13358TIP3 H196648 7.023 8.984 11.701 0.4352 -0.1987 0.9192 13358TIP3 H296649 6.899 8.996 11.616 1.5929 0.3878 -0.7504 13359TIP3 OH296650 9.430 9.761 1.913 -0.1350 -0.0753 0.3188 13359TIP3 H196651 9.345 9.792 1.880 -0.1718 0.1053 0.5764 13359TIP3 H296652 9.442 9.809 1.995 1.0625 1.2531 -0.5914 13360TIP3 OH296653 3.711 7.382 2.180 -0.0804 -0.2584 -0.1281 13360TIP3 H196654 3.771 7.413 2.247 1.0140 -0.3814 -1.0116 13360TIP3 H296655 3.759 7.393 2.097 -1.1395 -0.6867 -0.8295 13361TIP3 OH296656 10.217 0.530 3.536 -0.3678 0.0751 -0.2585 13361TIP3 H196657 10.185 0.497 3.452 0.8218 0.6757 -0.9749 13361TIP3 H296658 10.258 0.454 3.577 1.2008 0.3148 -1.3223 13362TIP3 OH296659 9.431 4.344 12.626 -0.1992 0.6816 0.0022 13362TIP3 H196660 9.449 4.347 12.532 0.9223 0.6633 0.1996 13362TIP3 H296661 9.342 4.308 12.633 0.9647 -2.7718 -0.9614 13363TIP3 OH296662 2.035 2.244 9.329 0.3334 0.0394 0.4194 13363TIP3 H196663 1.954 2.291 9.308 0.8793 1.0753 0.5588 13363TIP3 H296664 2.020 2.208 9.417 0.1082 0.4242 0.5422 13364TIP3 OH296665 0.391 10.833 12.382 0.4496 -0.4003 -0.2991 13364TIP3 H196666 0.395 10.738 12.379 1.5533 -0.3552 -0.5271 13364TIP3 H296667 0.436 10.857 12.463 0.6429 -0.0471 -0.5091 13365TIP3 OH296668 7.343 3.600 2.071 -0.4433 -0.2171 -0.1226 13365TIP3 H196669 7.395 3.656 2.013 0.4803 -0.6889 0.2156 13365TIP3 H296670 7.297 3.540 2.013 -2.8508 1.9583 -0.6229 13366TIP3 OH296671 0.154 5.684 10.408 -0.1947 -0.2404 -0.8069 13366TIP3 H196672 0.176 5.701 10.316 0.9298 0.4227 -0.4447 13366TIP3 H296673 0.126 5.593 10.410 -0.6487 -0.1377 -1.8753 13367TIP3 OH296674 11.165 4.151 1.107 0.5854 -0.4444 0.4411 13367TIP3 H196675 11.100 4.103 1.159 -0.5803 -0.2168 -0.7426 13367TIP3 H296676 11.238 4.164 1.167 -0.9708 0.4453 2.2987 13368TIP3 OH296677 2.156 3.093 3.735 -0.2094 0.3875 -0.2234 13368TIP3 H196678 2.157 3.110 3.829 -1.6583 -2.2581 0.3837 13368TIP3 H296679 2.195 3.171 3.696 6.8147 -0.8566 2.8520 13369TIP3 OH296680 7.343 5.818 9.313 1.0555 -0.1071 -0.7108 13369TIP3 H196681 7.280 5.802 9.243 1.2678 1.4723 -1.2763 13369TIP3 H296682 7.301 5.884 9.369 1.0044 -1.1372 0.5346 13370TIP3 OH296683 7.447 0.494 12.251 -0.5838 -0.3019 0.4457 13370TIP3 H196684 7.379 0.560 12.251 -0.9241 -0.6473 0.7604 13370TIP3 H296685 7.529 0.544 12.250 -0.8289 0.1002 -1.0416 13371TIP3 OH296686 8.010 9.779 2.952 0.1196 0.4510 0.0310 13371TIP3 H196687 8.036 9.752 3.040 -1.4503 0.1853 0.4420 13371TIP3 H296688 8.077 9.742 2.894 1.2722 0.7718 1.1046 13372TIP3 OH296689 4.291 1.957 8.376 0.0396 0.0303 -0.1797 13372TIP3 H196690 4.368 1.901 8.373 1.7713 2.2274 0.4041 13372TIP3 H296691 4.255 1.954 8.287 1.0729 -0.6828 -0.5849 13373TIP3 OH296692 0.659 4.955 0.610 -0.5002 -0.1175 -0.0674 13373TIP3 H196693 0.570 4.985 0.629 -1.2579 -1.8177 -0.6786 13373TIP3 H296694 0.708 4.974 0.691 -1.8649 -0.7302 0.9497 13374TIP3 OH296695 8.015 4.839 1.707 -0.3353 -0.5088 -0.5827 13374TIP3 H196696 8.094 4.784 1.716 -1.2531 -1.7931 0.0271 13374TIP3 H296697 7.965 4.821 1.786 -1.6100 -0.3200 -1.3254 13375TIP3 OH296698 0.782 5.281 3.687 0.1795 -0.2583 0.1986 13375TIP3 H196699 0.804 5.362 3.640 -1.6024 -0.1396 -0.5201 13375TIP3 H296700 0.842 5.279 3.761 1.1203 1.0597 -0.4801 13376TIP3 OH296701 11.539 8.072 0.365 -0.2353 -0.9179 0.0490 13376TIP3 H196702 11.599 7.997 0.369 -0.7523 -1.4882 -1.8473 13376TIP3 H296703 11.584 8.142 0.412 0.2687 -2.3896 1.8871 13377TIP3 OH296704 9.004 10.766 12.987 0.4404 -0.6820 0.2380 13377TIP3 H196705 9.005 10.803 12.899 -0.1651 0.2026 0.5846 13377TIP3 H296706 8.931 10.704 12.986 0.8549 -1.1699 -0.0711 13378TIP3 OH296707 7.117 2.470 4.459 -0.0310 -0.5800 0.9356 13378TIP3 H196708 7.205 2.433 4.452 0.6632 0.7582 1.9773 13378TIP3 H296709 7.098 2.470 4.553 -0.4654 0.6067 0.8673 13379TIP3 OH296710 1.545 0.892 10.299 -0.2921 0.0764 -0.2434 13379TIP3 H196711 1.618 0.924 10.245 0.0689 -0.8396 -0.3300 13379TIP3 H296712 1.469 0.894 10.241 0.4439 -2.6833 -1.4933 13380TIP3 OH296713 7.953 6.207 10.110 -1.0417 -0.1263 -0.0383 13380TIP3 H196714 8.043 6.235 10.095 -1.1479 0.2322 -0.0286 13380TIP3 H296715 7.900 6.282 10.083 -1.3001 -0.0239 0.7286 13381TIP3 OH296716 8.790 10.088 3.295 -0.1657 -0.1554 0.1835 13381TIP3 H196717 8.875 10.054 3.324 -0.2477 -0.1389 0.4482 13381TIP3 H296718 8.802 10.183 3.293 -0.8835 0.0560 2.6062 13382TIP3 OH296719 10.184 3.337 3.451 0.2296 1.1555 0.6194 13382TIP3 H196720 10.208 3.416 3.402 0.7607 0.2665 -0.6039 13382TIP3 H296721 10.089 3.331 3.440 0.2216 1.4770 0.4819 13383TIP3 OH296722 1.437 3.973 1.413 0.9069 0.0074 0.3328 13383TIP3 H196723 1.447 4.067 1.431 -1.2241 0.3296 0.1596 13383TIP3 H296724 1.354 3.967 1.365 0.9637 -1.9835 0.4160 13384TIP3 OH296725 2.869 5.786 10.044 -0.2547 -0.0670 -0.6900 13384TIP3 H196726 2.803 5.717 10.042 -1.0720 0.6162 0.9980 13384TIP3 H296727 2.952 5.738 10.051 -0.7623 -0.9075 -0.1377 13385TIP3 OH296728 2.018 2.944 10.754 -0.2711 -0.0514 -0.2022 13385TIP3 H196729 2.108 2.915 10.768 -0.2308 1.2355 2.9813 13385TIP3 H296730 2.008 3.021 10.810 -2.6440 1.4151 -2.4126 13386TIP3 OH296731 7.303 10.727 2.511 -0.1654 0.3231 0.8238 13386TIP3 H196732 7.342 10.661 2.454 2.1363 0.3313 2.2933 13386TIP3 H296733 7.249 10.780 2.452 -0.1048 -1.3321 -0.8204 13387TIP3 OH296734 11.080 3.914 9.549 -0.2758 0.0155 -0.2185 13387TIP3 H196735 11.171 3.939 9.537 -0.2713 -0.2190 -0.7425 13387TIP3 H296736 11.078 3.866 9.632 -0.3730 2.0911 1.0411 13388TIP3 OH296737 9.487 11.743 0.122 -0.0435 0.1964 -0.0032 13388TIP3 H196738 9.399 11.712 0.145 -0.0539 0.9778 1.0857 13388TIP3 H296739 9.487 11.836 0.146 0.9666 0.2943 -0.3288 13389TIP3 OH296740 0.280 8.590 10.578 0.6287 0.7047 -0.0404 13389TIP3 H196741 0.186 8.586 10.593 0.3449 1.8022 -1.3498 13389TIP3 H296742 0.315 8.514 10.625 -0.9763 -0.1292 -0.1239 13390TIP3 OH296743 6.837 7.402 2.486 0.5825 0.3143 -0.3676 13390TIP3 H196744 6.849 7.392 2.581 -1.5870 -1.5947 -0.2010 13390TIP3 H296745 6.763 7.461 2.478 1.4649 1.3627 -0.9335 13391TIP3 OH296746 0.815 3.214 9.524 0.4055 -0.2657 0.1494 13391TIP3 H196747 0.893 3.268 9.541 1.6912 -2.0003 -0.0071 13391TIP3 H296748 0.807 3.214 9.429 1.2509 -1.4341 0.0560 13392TIP3 OH296749 1.664 11.083 11.366 -0.8442 0.2039 0.7035 13392TIP3 H196750 1.663 11.137 11.287 -1.7751 -0.3039 0.3596 13392TIP3 H296751 1.749 11.039 11.364 -1.5317 -1.1374 -0.9548 13393TIP3 OH296752 11.388 2.712 4.244 0.5186 0.1537 0.0731 13393TIP3 H196753 11.303 2.671 4.260 0.3561 0.6714 0.5710 13393TIP3 H296754 11.370 2.806 4.244 1.1195 0.2760 0.3720 13394TIP3 OH296755 9.636 0.794 8.507 0.6698 0.0764 -0.0058 13394TIP3 H196756 9.651 0.731 8.436 1.8182 1.0598 -0.6644 13394TIP3 H296757 9.630 0.879 8.463 0.0209 0.5450 0.9517 13395TIP3 OH296758 1.821 8.415 12.971 -0.3493 0.3934 0.6835 13395TIP3 H196759 1.809 8.484 13.036 1.8835 1.1094 0.4249 13395TIP3 H296760 1.914 8.393 12.976 -0.5034 -0.8413 -0.9959 13396TIP3 OH296761 1.882 8.133 10.905 -1.1033 -0.9016 -0.2280 13396TIP3 H196762 1.829 8.069 10.952 0.0417 -0.6347 1.5093 13396TIP3 H296763 1.972 8.105 10.920 -0.4794 1.6858 1.5740 13397TIP3 OH296764 0.809 4.713 0.510 0.1866 -0.0792 -0.2122 13397TIP3 H196765 0.885 4.728 0.566 -0.6187 0.3429 0.8063 13397TIP3 H296766 0.742 4.770 0.546 -0.6927 -0.6322 -0.9412 13398TIP3 OH296767 6.882 7.433 12.264 0.5390 0.0408 -0.1452 13398TIP3 H196768 6.939 7.441 12.341 1.7347 -0.5270 -0.9455 13398TIP3 H296769 6.942 7.435 12.189 -0.6454 1.2558 -1.1187 13399TIP3 OH296770 1.134 6.759 1.080 0.2286 0.5829 0.3205 13399TIP3 H196771 1.074 6.749 1.007 1.3384 -0.4711 -0.4930 13399TIP3 H296772 1.080 6.789 1.153 -0.9742 1.2386 -0.8104 13400TIP3 OH296773 1.274 3.719 12.495 -0.3441 0.0755 0.0078 13400TIP3 H196774 1.366 3.696 12.502 -0.0896 0.8834 -0.4711 13400TIP3 H296775 1.269 3.808 12.532 -0.7941 0.3153 -0.6091 13401TIP3 OH296776 3.399 3.418 0.583 -0.5932 -0.0778 -0.7239 13401TIP3 H196777 3.351 3.494 0.551 -2.2026 0.3852 2.3200 13401TIP3 H296778 3.362 3.344 0.535 -1.3533 0.7450 -1.4417 13402TIP3 OH296779 5.526 8.360 9.633 0.3924 0.0926 -0.1417 13402TIP3 H196780 5.520 8.266 9.616 -0.5460 0.1762 -0.3005 13402TIP3 H296781 5.583 8.393 9.564 -1.1127 -0.0140 -1.4955 13403TIP3 OH296782 6.932 8.181 0.689 1.0090 -0.1470 0.5140 13403TIP3 H196783 7.012 8.228 0.716 1.0748 -0.0038 0.0684 13403TIP3 H296784 6.962 8.119 0.623 0.9243 -0.8498 1.1284 13404TIP3 OH296785 9.632 3.569 10.999 -0.1538 -0.4373 -0.1281 13404TIP3 H196786 9.646 3.513 10.922 -2.1543 -1.0072 -0.1248 13404TIP3 H296787 9.690 3.644 10.984 0.8884 -1.4162 -1.2576 13405TIP3 OH296788 11.874 2.835 4.076 0.0900 -0.2650 -0.1768 13405TIP3 H196789 11.781 2.814 4.090 0.4065 -0.7355 1.5370 13405TIP3 H296790 11.879 2.863 3.985 -1.6376 -0.7843 -0.4774 13406TIP3 OH296791 2.765 2.275 0.603 -0.0368 -0.1634 0.2028 13406TIP3 H196792 2.718 2.244 0.526 -1.0399 -2.7272 1.7173 13406TIP3 H296793 2.825 2.204 0.625 0.6589 0.7602 1.4552 13407TIP3 OH296794 10.100 2.411 12.507 0.2190 0.0787 -0.3553 13407TIP3 H196795 10.112 2.506 12.504 0.1021 0.0810 -0.7375 13407TIP3 H296796 10.011 2.400 12.541 0.6038 0.0845 0.7091 13408TIP3 OH296797 11.181 3.415 12.058 0.2571 0.5934 -0.1415 13408TIP3 H196798 11.100 3.462 12.076 -0.0486 -0.0636 0.2401 13408TIP3 H296799 11.225 3.411 12.143 0.2042 0.0479 -0.1416 13409TIP3 OH296800 3.690 0.762 3.725 0.2234 0.2012 0.0697 13409TIP3 H196801 3.758 0.694 3.733 -1.9169 -2.1198 -0.2798 13409TIP3 H296802 3.653 0.769 3.813 1.2712 1.9410 0.4150 13410TIP3 OH296803 0.081 2.720 2.312 0.0526 -0.2458 0.2738 13410TIP3 H196804 -0.008 2.700 2.341 -0.1804 -1.2262 -1.0124 13410TIP3 H296805 0.121 2.765 2.387 -1.7448 0.9168 0.6009 13411TIP3 OH296806 7.423 5.573 2.052 0.2535 -0.2831 -0.0406 13411TIP3 H196807 7.491 5.575 2.120 0.7813 -1.6759 -0.4795 13411TIP3 H296808 7.341 5.581 2.100 0.6678 -0.0056 0.6392 13412TIP3 OH296809 1.380 11.530 1.991 -0.0843 -0.5940 -0.2251 13412TIP3 H196810 1.297 11.577 1.992 -0.8118 -1.8202 0.5217 13412TIP3 H296811 1.363 11.451 2.043 1.2859 -1.3160 -0.8239 13413TIP3 OH296812 4.830 5.938 0.700 -0.1343 -0.2280 0.5064 13413TIP3 H196813 4.831 5.953 0.794 1.3701 1.6258 0.2650 13413TIP3 H296814 4.885 5.861 0.687 -0.3145 -0.4643 1.1394 13414TIP3 OH296815 7.062 2.218 1.350 0.3774 -0.2411 -1.0208 13414TIP3 H196816 7.141 2.186 1.393 0.4691 0.1588 -0.8919 13414TIP3 H296817 7.044 2.153 1.281 1.4366 0.2339 -1.7680 13415TIP3 OH296818 7.718 1.029 9.082 -0.1584 0.0098 -0.4520 13415TIP3 H196819 7.722 1.005 8.990 2.6422 0.7720 -0.6049 13415TIP3 H296820 7.795 0.989 9.122 -1.1234 -0.0279 1.5206 13416TIP3 OH296821 4.457 10.261 10.589 0.2877 0.4701 -0.1746 13416TIP3 H196822 4.409 10.199 10.645 -0.6749 0.9625 -0.4416 13416TIP3 H296823 4.417 10.346 10.608 0.2409 0.7062 -1.3018 13417TIP3 OH296824 1.715 6.387 10.710 -0.2420 0.3316 -0.5761 13417TIP3 H196825 1.726 6.307 10.659 -0.8519 0.6985 -1.3020 13417TIP3 H296826 1.681 6.356 10.794 1.7891 -0.3689 0.0434 13418TIP3 OH296827 5.376 7.143 12.802 -0.2241 0.4215 0.4911 13418TIP3 H196828 5.416 7.072 12.854 -1.5340 0.1306 1.1434 13418TIP3 H296829 5.364 7.214 12.865 -1.2628 0.2892 0.4513 13419TIP3 OH296830 3.233 5.321 1.507 0.0865 0.4931 0.4305 13419TIP3 H196831 3.211 5.246 1.451 -0.1686 1.5384 -0.9396 13419TIP3 H296832 3.327 5.312 1.523 -0.0813 -0.5065 0.8823 13420TIP3 OH296833 7.375 10.743 10.667 0.1051 -0.2702 0.2367 13420TIP3 H196834 7.358 10.654 10.697 0.4114 -0.5274 -0.3389 13420TIP3 H296835 7.462 10.764 10.703 1.8758 -1.7012 -2.8737 13421TIP3 OH296836 0.444 6.356 0.675 0.2156 -0.1103 -0.2467 13421TIP3 H196837 0.443 6.331 0.583 -1.3712 -0.2366 -0.2260 13421TIP3 H296838 0.466 6.275 0.721 -2.2802 -0.9520 -0.3540 13422TIP3 OH296839 8.929 7.935 3.353 0.0811 -0.7977 -0.3018 13422TIP3 H196840 8.881 7.888 3.421 0.9146 -1.0796 0.1119 13422TIP3 H296841 8.952 8.019 3.394 0.6639 -1.0046 -0.1879 13423TIP3 OH296842 3.732 0.377 12.312 -0.2481 -0.3952 0.5142 13423TIP3 H196843 3.744 0.297 12.261 0.9819 -0.6418 1.1574 13423TIP3 H296844 3.815 0.423 12.303 -1.3347 1.4706 -0.9081 13424TIP3 OH296845 7.288 7.692 11.645 -0.3161 -0.6802 0.7697 13424TIP3 H196846 7.280 7.784 11.621 0.2446 0.1868 3.4976 13424TIP3 H296847 7.315 7.648 11.565 -0.4977 1.5311 -0.5896 13425TIP3 OH296848 10.942 8.300 4.022 1.4691 -0.5105 -0.1464 13425TIP3 H196849 10.876 8.249 4.070 0.7600 -1.6052 -2.1702 13425TIP3 H296850 11.025 8.272 4.060 0.8952 -0.3368 1.3335 13426TIP3 OH296851 1.573 5.367 1.669 0.6804 0.3626 -0.6806 13426TIP3 H196852 1.607 5.280 1.687 1.0126 0.7677 0.7668 13426TIP3 H296853 1.642 5.426 1.699 0.1842 1.1412 -1.0424 13427TIP3 OH296854 9.385 3.771 11.312 -0.0119 -0.1118 0.8887 13427TIP3 H196855 9.293 3.756 11.331 0.0800 -1.8606 0.1376 13427TIP3 H296856 9.426 3.685 11.322 1.3615 0.4443 0.2711 13428TIP3 OH296857 4.134 11.544 2.071 0.4800 -0.0107 -0.3934 13428TIP3 H196858 4.090 11.581 2.148 -0.6468 -0.8496 -0.6025 13428TIP3 H296859 4.223 11.580 2.074 0.5561 -0.2697 1.4660 13429TIP3 OH296860 7.920 3.713 9.322 0.6061 -0.2653 0.2472 13429TIP3 H196861 7.834 3.683 9.291 1.5500 -0.6793 -2.1727 13429TIP3 H296862 7.899 3.769 9.397 -1.7775 -0.4014 -0.2128 13430TIP3 OH296863 11.458 11.730 1.899 -0.1298 0.7748 0.0651 13430TIP3 H196864 11.499 11.809 1.864 1.7627 0.2583 1.0189 13430TIP3 H296865 11.521 11.660 1.881 -1.1690 -0.2936 0.4456 13431TIP3 OH296866 7.712 7.625 11.235 0.0356 -0.1837 -0.7619 13431TIP3 H196867 7.655 7.697 11.208 0.1771 -0.4312 -1.7942 13431TIP3 H296868 7.794 7.668 11.261 0.2945 0.0241 -1.8562 13432TIP3 OH296869 4.102 7.807 11.796 0.2377 0.6902 0.3520 13432TIP3 H196870 4.149 7.815 11.713 -0.8204 -1.1813 -0.4750 13432TIP3 H296871 4.158 7.750 11.849 -1.8496 -3.4679 -1.4328 13433TIP3 OH296872 4.501 9.176 2.245 -0.5396 0.0222 -0.6170 13433TIP3 H196873 4.427 9.117 2.259 1.1568 -1.6966 2.3046 13433TIP3 H296874 4.567 9.123 2.200 0.4687 0.0563 0.7376 13434TIP3 OH296875 4.769 3.566 2.451 -0.3233 -0.6440 0.3847 13434TIP3 H196876 4.776 3.645 2.504 -1.0462 -1.3557 1.6072 13434TIP3 H296877 4.829 3.579 2.378 1.1575 0.1324 1.6970 13435TIP3 OH296878 4.048 5.257 11.260 0.1772 0.2430 0.0926 13435TIP3 H196879 4.037 5.339 11.309 1.0925 0.7574 -0.5322 13435TIP3 H296880 4.106 5.280 11.188 -2.3798 -0.0877 -2.2579 13436TIP3 OH296881 4.931 9.725 2.547 0.3271 -0.3061 0.1108 13436TIP3 H196882 4.997 9.660 2.521 0.6421 -0.6677 1.7577 13436TIP3 H296883 4.960 9.806 2.505 0.6443 -0.9191 -0.8992 13437TIP3 OH296884 7.646 4.261 12.293 -0.0245 -0.3555 0.3604 13437TIP3 H196885 7.686 4.198 12.233 -1.3381 -0.2032 -0.7145 13437TIP3 H296886 7.553 4.262 12.269 -0.2171 1.2047 1.0604 13438TIP3 OH296887 10.156 3.174 11.694 -0.2594 0.0101 -0.7305 13438TIP3 H196888 10.166 3.081 11.678 1.1383 -0.3478 1.7308 13438TIP3 H296889 10.174 3.185 11.788 -2.6128 2.4668 -0.4335 13439TIP3 OH296890 10.172 6.528 12.458 0.9669 -0.0156 -0.1523 13439TIP3 H196891 10.208 6.439 12.467 0.4580 -0.5474 -2.4880 13439TIP3 H296892 10.235 6.584 12.503 3.0300 -1.2555 -1.2932 13440TIP3 OH296893 3.118 2.858 2.197 -0.1382 0.1533 -0.5212 13440TIP3 H196894 3.095 2.770 2.227 0.0315 0.6016 1.0247 13440TIP3 H296895 3.196 2.881 2.247 -1.2674 1.9020 0.5330 13441TIP3 OH296896 6.361 9.290 11.821 0.9137 -0.2035 -0.4500 13441TIP3 H196897 6.335 9.324 11.735 1.6277 0.4515 -0.4122 13441TIP3 H296898 6.324 9.202 11.824 -3.5686 1.4009 0.5716 13442TIP3 OH296899 5.798 2.908 4.169 -0.2591 -0.1196 -0.1858 13442TIP3 H196900 5.797 2.959 4.089 1.1067 0.2793 0.0330 13442TIP3 H296901 5.727 2.844 4.158 -0.2159 0.0565 -1.6067 13443TIP3 OH296902 2.335 6.258 1.152 -0.2967 0.0099 0.2820 13443TIP3 H196903 2.242 6.237 1.149 -0.5246 1.0597 -0.6620 13443TIP3 H296904 2.338 6.354 1.161 0.6985 -0.0122 0.3743 13444TIP3 OH296905 11.665 9.307 4.042 -0.0933 -0.1904 0.4871 13444TIP3 H196906 11.652 9.215 4.018 1.3233 0.3070 -2.6158 13444TIP3 H296907 11.758 9.313 4.066 -0.2600 0.3728 1.0203 13445TIP3 OH296908 7.443 3.883 9.134 0.9553 0.0783 0.0263 13445TIP3 H196909 7.479 3.817 9.075 -0.1893 -0.9605 0.4598 13445TIP3 H296910 7.354 3.853 9.152 0.1440 2.1164 -0.3248 13446TIP3 OH296911 9.861 10.657 2.373 -0.3594 0.5244 -0.2361 13446TIP3 H196912 9.825 10.714 2.441 1.3045 1.1061 0.1840 13446TIP3 H296913 9.877 10.716 2.299 1.8446 0.7507 0.3749 13447TIP3 OH296914 4.013 7.110 2.757 -0.4324 0.2780 0.2147 13447TIP3 H196915 3.969 7.193 2.776 0.1764 0.1628 2.3913 13447TIP3 H296916 4.100 7.119 2.796 0.2817 -0.7709 -1.0416 13448TIP3 OH296917 6.759 10.596 2.941 0.0878 -0.7609 -0.0357 13448TIP3 H196918 6.744 10.645 3.022 0.4135 0.2390 -0.5764 13448TIP3 H296919 6.851 10.614 2.919 -0.5211 0.5394 -1.6574 13449TIP3 OH296920 0.940 0.650 0.121 -0.3194 -0.0161 -0.3137 13449TIP3 H196921 1.035 0.642 0.108 -0.4074 0.7676 -1.6316 13449TIP3 H296922 0.915 0.568 0.164 0.9841 -0.1558 0.2219 13450TIP3 OH296923 9.346 10.291 11.832 0.6812 0.1445 -0.9513 13450TIP3 H196924 9.328 10.215 11.778 -1.1699 -0.3673 0.3077 13450TIP3 H296925 9.305 10.364 11.786 -0.0055 -0.1158 -0.7617 13451TIP3 OH296926 8.959 7.717 8.462 -0.5688 -0.0456 -0.1542 13451TIP3 H196927 8.928 7.662 8.533 0.8219 -0.4558 0.1690 13451TIP3 H296928 8.974 7.657 8.388 -0.6792 0.1609 -0.3472 13452TIP3 OH296929 10.490 4.230 8.183 -0.2182 0.2777 0.3519 13452TIP3 H196930 10.586 4.225 8.188 -0.1713 0.9326 0.1541 13452TIP3 H296931 10.460 4.143 8.210 0.4607 -0.2420 -0.5467 13453TIP3 OH296932 6.309 6.685 0.759 0.2845 0.1437 0.2255 13453TIP3 H196933 6.361 6.616 0.719 -0.9847 -0.8112 0.1856 13453TIP3 H296934 6.233 6.695 0.702 0.3216 1.4205 0.3565 13454TIP3 OH296935 1.224 10.735 12.042 -0.3071 -0.0664 -0.0739 13454TIP3 H196936 1.138 10.699 12.017 -0.8022 0.5666 0.6601 13454TIP3 H296937 1.287 10.681 11.995 -1.0026 -2.0516 1.1437 13455TIP3 OH296938 4.776 1.064 2.230 -0.2032 -0.2172 0.0063 13455TIP3 H196939 4.759 1.108 2.313 0.0499 -1.8993 0.9992 13455TIP3 H296940 4.861 1.021 2.242 -0.5306 -1.1368 -0.8362 13456TIP3 OH296941 10.108 11.386 11.672 0.3907 -0.3946 0.5384 13456TIP3 H196942 10.107 11.350 11.761 0.7195 1.3302 1.2740 13456TIP3 H296943 10.156 11.468 11.680 -0.0696 0.0638 -1.1360 13457TIP3 OH296944 2.563 2.991 9.598 -0.3301 0.1933 0.2699 13457TIP3 H196945 2.646 3.037 9.587 0.3496 -0.4991 2.1265 13457TIP3 H296946 2.497 3.053 9.568 0.7174 1.5394 0.6596 13458TIP3 OH296947 9.661 2.522 1.949 0.3575 -0.3346 0.3035 13458TIP3 H196948 9.684 2.545 1.859 -0.3595 2.4481 0.7329 13458TIP3 H296949 9.744 2.502 1.992 1.2999 2.5807 0.0463 13459TIP3 OH296950 3.921 3.474 12.114 -0.4990 -0.1833 -0.0456 13459TIP3 H196951 3.974 3.506 12.041 -1.4149 0.7581 -0.3235 13459TIP3 H296952 3.914 3.549 12.173 -0.5531 -0.6509 0.5475 13460TIP3 OH296953 6.767 2.183 8.602 0.1020 0.8405 0.3718 13460TIP3 H196954 6.745 2.257 8.658 0.1417 0.5340 0.7920 13460TIP3 H296955 6.764 2.107 8.660 -0.6331 0.4207 -0.2067 13461TIP3 OH296956 2.525 0.153 12.663 0.5168 0.0553 -0.4517 13461TIP3 H196957 2.477 0.235 12.657 0.1549 -0.1579 -0.5651 13461TIP3 H296958 2.575 0.148 12.582 -0.7752 -0.6271 -1.2531 13462TIP3 OH296959 10.956 2.803 9.164 -0.2267 0.1173 -0.3919 13462TIP3 H196960 10.980 2.715 9.191 1.2737 0.5143 -0.3493 13462TIP3 H296961 11.002 2.816 9.081 -0.1564 0.9782 -0.2270 13463TIP3 OH296962 5.649 1.649 11.493 0.5420 0.2811 -0.0760 13463TIP3 H196963 5.605 1.566 11.478 0.7331 0.2095 -0.2388 13463TIP3 H296964 5.733 1.641 11.449 1.7210 -0.4511 2.1575 13464TIP3 OH296965 6.330 4.997 1.999 -0.0064 -0.4854 -0.7763 13464TIP3 H196966 6.424 5.003 2.018 0.0350 -1.1806 -0.7322 13464TIP3 H296967 6.322 4.919 1.945 -0.6947 -1.0916 0.1634 13465TIP3 OH296968 8.114 4.706 4.742 0.1250 -0.3186 0.0357 13465TIP3 H196969 8.107 4.625 4.690 1.8125 -0.3032 -0.2825 13465TIP3 H296970 8.085 4.775 4.682 -0.9198 -0.6289 0.1690 13466TIP3 OH296971 9.574 1.297 1.742 0.2072 0.7637 -0.2560 13466TIP3 H196972 9.607 1.300 1.832 1.2031 -1.6880 -0.4717 13466TIP3 H296973 9.480 1.282 1.752 0.2085 1.1120 0.3499 13467TIP3 OH296974 8.812 8.372 11.625 0.5175 -0.0764 0.4919 13467TIP3 H196975 8.823 8.423 11.545 -2.5161 0.8205 0.5238 13467TIP3 H296976 8.875 8.411 11.686 2.0217 0.0324 -1.0484 13468TIP3 OH296977 7.209 2.630 9.702 -0.2995 -0.0252 -0.2249 13468TIP3 H196978 7.150 2.704 9.716 -1.3221 -1.1851 2.3236 13468TIP3 H296979 7.267 2.658 9.631 -0.2676 3.4273 0.9835 13469TIP3 OH296980 5.518 0.451 8.517 0.0907 -0.8937 -0.0502 13469TIP3 H196981 5.457 0.418 8.451 -0.0046 -0.8268 0.0054 13469TIP3 H296982 5.489 0.540 8.536 0.9002 -0.4318 -0.8763 13470TIP3 OH296983 9.824 5.616 3.383 -0.1394 -0.1928 -0.3078 13470TIP3 H196984 9.904 5.654 3.417 -0.1079 0.2118 -0.8179 13470TIP3 H296985 9.850 5.576 3.300 -0.7603 1.3722 -1.3109 13471TIP3 OH296986 10.173 3.740 10.563 0.3184 -0.7038 -0.6853 13471TIP3 H196987 10.218 3.808 10.513 1.0959 -0.8941 -0.2726 13471TIP3 H296988 10.242 3.703 10.619 -0.5615 -0.3991 0.6264 13472TIP3 OH296989 1.266 8.178 12.932 0.6562 -0.0202 -0.3782 13472TIP3 H196990 1.238 8.097 12.890 2.5347 -0.5879 -0.6292 13472TIP3 H296991 1.301 8.231 12.861 1.3782 0.1247 0.0787 13473TIP3 OH296992 7.511 5.911 12.338 -0.0608 -0.0759 0.1743 13473TIP3 H196993 7.570 5.837 12.348 0.0766 -0.0135 -0.1882 13473TIP3 H296994 7.429 5.873 12.305 0.0741 -0.0414 -0.2027 13474TIP3 OH296995 0.442 8.538 4.864 0.0839 0.7370 0.4240 13474TIP3 H196996 0.387 8.460 4.854 -0.2803 1.0867 -0.3317 13474TIP3 H296997 0.523 8.504 4.903 -0.2733 0.0668 0.6096 13475TIP3 OH296998 4.863 9.805 10.734 -0.4854 0.6006 0.3771 13475TIP3 H196999 4.924 9.733 10.715 -0.6299 0.4925 0.3235 13475TIP3 H297000 4.886 9.873 10.672 -0.9324 0.2620 -0.1721 13476TIP3 OH297001 6.905 10.913 2.120 0.5280 -0.4534 -0.2330 13476TIP3 H197002 6.927 11.006 2.128 0.0224 -0.2181 -1.3384 13476TIP3 H297003 6.820 10.912 2.076 -0.0426 -1.4213 0.8369 13477TIP3 OH297004 3.151 3.519 3.525 0.3578 -0.2240 -0.0519 13477TIP3 H197005 3.103 3.565 3.594 0.1653 0.1682 -0.4459 13477TIP3 H297006 3.096 3.443 3.504 -0.2224 0.3492 -0.6653 13478TIP3 OH297007 6.543 10.732 12.004 -0.1437 -0.0961 -0.7994 13478TIP3 H197008 6.611 10.666 12.019 -1.2564 -0.8133 1.6220 13478TIP3 H297009 6.463 10.681 11.993 -0.8360 0.7999 -0.0762 13479TIP3 OH297010 3.323 9.868 10.134 0.1959 -0.2017 0.2251 13479TIP3 H197011 3.357 9.864 10.223 -1.0054 -1.3085 0.6665 13479TIP3 H297012 3.367 9.943 10.095 2.9850 -1.4065 0.7825 13480TIP3 OH297013 8.210 1.018 11.287 0.2665 0.2468 -0.2652 13480TIP3 H197014 8.290 1.065 11.264 0.7663 -0.5535 -0.2038 13480TIP3 H297015 8.210 0.941 11.229 -0.5260 0.3028 -0.3547 13481TIP3 OH297016 4.206 1.877 11.825 -0.0321 -0.0843 -0.2758 13481TIP3 H197017 4.153 1.911 11.897 2.5642 -1.5716 2.6004 13481TIP3 H297018 4.291 1.920 11.835 0.3880 -0.2253 -2.6257 13482TIP3 OH297019 4.484 0.298 3.822 -0.5783 0.1090 -0.5697 13482TIP3 H197020 4.554 0.307 3.887 -0.3497 -1.2007 -0.6051 13482TIP3 H297021 4.503 0.216 3.778 -2.9009 -0.9817 0.3165 13483TIP3 OH297022 5.039 0.871 9.388 -0.1582 0.2618 0.1910 13483TIP3 H197023 5.084 0.841 9.467 1.7540 0.8157 -0.6279 13483TIP3 H297024 5.096 0.842 9.316 -1.7336 -0.0303 -0.9861 13484TIP3 OH297025 3.276 10.018 7.913 0.0449 0.0225 -0.8977 13484TIP3 H197026 3.322 10.100 7.927 1.6731 -1.1213 1.0419 13484TIP3 H297027 3.191 10.030 7.955 -0.2058 1.0894 -1.6922 13485TIP3 OH297028 8.955 0.110 1.774 0.4010 -0.2042 -0.0733 13485TIP3 H197029 9.027 0.091 1.834 0.2583 -1.2078 -0.2141 13485TIP3 H297030 8.986 0.185 1.723 2.7525 -2.5301 -2.3648 13486TIP3 OH297031 6.311 7.771 10.719 0.0802 -0.4509 -0.3415 13486TIP3 H197032 6.397 7.789 10.681 0.5804 -1.4941 0.2518 13486TIP3 H297033 6.302 7.676 10.714 -0.6451 -0.4346 0.4352 13487TIP3 OH297034 4.452 4.621 4.180 -0.0910 -0.2267 -0.0232 13487TIP3 H197035 4.387 4.553 4.199 -0.1868 -0.2690 -0.4866 13487TIP3 H297036 4.499 4.633 4.262 2.1491 -3.1719 -0.6675 13488TIP3 OH297037 2.191 0.111 2.058 -0.1051 -1.4731 0.1339 13488TIP3 H197038 2.196 0.073 1.970 -2.3226 -0.4161 -0.5292 13488TIP3 H297039 2.205 0.204 2.044 -1.8133 -1.1037 0.6620 13489TIP3 OH297040 2.438 7.423 12.591 -0.1072 -0.0036 -0.2967 13489TIP3 H197041 2.398 7.359 12.650 0.4128 0.6915 0.8455 13489TIP3 H297042 2.533 7.410 12.602 0.0129 -0.3021 -1.4917 13490TIP3 OH297043 9.138 3.928 10.247 0.2766 0.2306 0.2855 13490TIP3 H197044 9.129 3.984 10.170 -1.0845 0.8165 0.8419 13490TIP3 H297045 9.219 3.879 10.232 0.0576 0.3564 -1.4921 13491TIP3 OH297046 6.388 0.820 0.280 -0.4630 -0.3666 -0.0833 13491TIP3 H197047 6.295 0.797 0.277 -0.6373 0.2882 0.2167 13491TIP3 H297048 6.423 0.770 0.354 -0.2430 -1.7665 -1.0871 13492TIP3 OH297049 9.768 1.773 12.618 -0.3932 -0.0677 0.9221 13492TIP3 H197050 9.731 1.769 12.707 0.2009 -0.2645 1.1615 13492TIP3 H297051 9.719 1.706 12.570 -1.3006 0.6097 0.8714 13493TIP3 OH297052 10.095 4.765 11.659 -0.0525 -0.8615 0.1418 13493TIP3 H197053 10.066 4.834 11.599 -0.3810 -0.0839 1.1713 13493TIP3 H297054 10.188 4.756 11.641 0.1079 0.2269 0.3247 13494TIP3 OH297055 10.692 1.149 10.538 0.8076 -0.5097 0.1239 13494TIP3 H197056 10.600 1.138 10.513 0.4668 -0.3409 1.2498 13494TIP3 H297057 10.691 1.221 10.602 1.6755 -0.7209 0.3866 13495TIP3 OH297058 8.083 3.809 12.785 -0.0166 -0.3477 -0.1728 13495TIP3 H197059 8.165 3.760 12.777 0.6470 0.3040 2.0046 13495TIP3 H297060 8.084 3.869 12.710 0.5840 -1.6051 -1.2012 13496TIP3 OH297061 6.226 3.054 3.370 -0.3605 -0.5012 -0.3656 13496TIP3 H197062 6.258 2.989 3.307 0.2907 -0.6839 0.1461 13496TIP3 H297063 6.305 3.099 3.400 -0.6399 -0.5726 0.4988 13497TIP3 OH297064 7.514 9.967 1.194 -0.3699 0.2341 -0.4935 13497TIP3 H197065 7.518 9.883 1.148 0.7764 0.1337 -0.2465 13497TIP3 H297066 7.583 10.019 1.155 0.5817 0.1767 1.0190 13498TIP3 OH297067 5.202 10.533 10.827 0.0161 -0.0242 0.5110 13498TIP3 H197068 5.220 10.501 10.738 2.6493 0.1734 0.9186 13498TIP3 H297069 5.123 10.587 10.816 -1.0795 -1.8334 -1.2481 13499TIP3 OH297070 8.723 1.064 9.803 0.3599 -0.0222 -0.3336 13499TIP3 H197071 8.742 1.128 9.735 -0.6705 2.1695 1.3084 13499TIP3 H297072 8.802 1.063 9.858 0.6353 -0.6852 -0.7385 13500TIP3 OH297073 6.274 0.468 0.296 0.0585 -0.0917 0.3512 13500TIP3 H197074 6.213 0.536 0.268 -2.0033 -1.1985 1.8432 13500TIP3 H297075 6.258 0.459 0.390 1.0863 -1.8196 0.4113 13501TIP3 OH297076 10.351 2.195 10.947 0.1763 0.0029 -0.2763 13501TIP3 H197077 10.265 2.202 10.906 0.0899 1.4908 0.1030 13501TIP3 H297078 10.333 2.199 11.041 0.6221 -0.2406 -0.1772 13502TIP3 OH297079 0.386 0.663 11.607 0.0149 -0.5523 0.0589 13502TIP3 H197080 0.477 0.643 11.586 0.0168 -1.1689 0.6215 13502TIP3 H297081 0.340 0.655 11.524 -0.0606 -3.4228 0.2671 13503TIP3 OH297082 4.413 6.867 1.231 0.2392 0.0780 -0.4109 13503TIP3 H197083 4.435 6.843 1.321 2.5661 -0.0721 -0.9526 13503TIP3 H297084 4.370 6.952 1.240 1.6021 0.6999 0.8031 13504TIP3 OH297085 0.108 6.875 10.013 -1.0527 0.1453 -0.0469 13504TIP3 H197086 0.083 6.846 9.925 -1.5890 1.5485 -0.3750 13504TIP3 H297087 0.062 6.814 10.071 1.0269 -2.2106 -0.6752 13505TIP3 OH297088 5.972 11.442 11.844 0.3931 0.0734 0.3735 13505TIP3 H197089 5.962 11.440 11.939 -0.7848 -1.1052 0.2525 13505TIP3 H297090 6.036 11.373 11.826 0.8174 0.4741 0.3092 13506TIP3 OH297091 7.437 2.053 11.657 -0.3774 0.0671 -0.0710 13506TIP3 H197092 7.477 2.137 11.679 -0.5660 0.5565 -1.4949 13506TIP3 H297093 7.510 2.000 11.625 -0.3449 -0.1501 0.3530 13507TIP3 OH297094 0.681 4.694 9.903 0.5495 0.7418 -0.4955 13507TIP3 H197095 0.746 4.633 9.868 0.6212 0.8888 -0.6179 13507TIP3 H297096 0.716 4.781 9.883 0.5315 0.8263 -0.1659 13508TIP3 OH297097 5.907 7.776 4.129 -0.2224 0.0071 -0.5875 13508TIP3 H197098 5.958 7.761 4.048 0.3183 0.9146 -0.4330 13508TIP3 H297099 5.906 7.691 4.173 0.4689 -0.2221 -0.9996 13509TIP3 OH297100 5.065 11.519 8.246 -0.0422 0.5378 0.0048 13509TIP3 H197101 5.110 11.591 8.289 -0.0397 -0.7393 2.2568 13509TIP3 H297102 4.972 11.542 8.250 -0.0739 0.2790 1.0727 13510TIP3 OH297103 11.020 10.232 0.698 -0.6002 -0.1315 0.6504 13510TIP3 H197104 10.968 10.152 0.687 2.3927 -2.9312 4.2002 13510TIP3 H297105 10.965 10.290 0.751 -1.3888 -1.5824 1.4902 13511TIP3 OH297106 7.115 2.256 12.632 0.3214 0.3522 0.1488 13511TIP3 H197107 7.195 2.230 12.586 0.5576 1.7302 -0.2676 13511TIP3 H297108 7.144 2.273 12.722 0.6623 1.6165 -0.1914 13512TIP3 OH297109 8.544 10.532 1.257 0.4354 -0.1786 0.2464 13512TIP3 H197110 8.545 10.605 1.195 1.6987 0.0542 0.5149 13512TIP3 H297111 8.623 10.482 1.236 0.8717 -0.1136 1.6442 13513TIP3 OH297112 11.087 2.265 11.585 -0.1664 0.2091 -0.4841 13513TIP3 H197113 11.130 2.180 11.598 0.5044 0.9884 3.7020 13513TIP3 H297114 11.130 2.302 11.508 1.1890 -2.2283 -1.0027 13514TIP3 OH297115 1.233 2.959 10.208 0.2261 -0.4183 -0.5868 13514TIP3 H197116 1.251 2.962 10.302 -0.2370 0.7333 -0.5299 13514TIP3 H297117 1.308 3.001 10.168 -0.2383 0.3775 -0.6343 13515TIP3 OH297118 9.560 6.867 1.429 -0.6136 0.0068 0.3282 13515TIP3 H197119 9.484 6.913 1.463 -0.0326 0.1853 1.4368 13515TIP3 H297120 9.635 6.918 1.462 -0.0076 -0.3977 -0.3915 13516TIP3 OH297121 10.673 5.837 10.046 1.0601 -0.5380 0.8573 13516TIP3 H197122 10.644 5.752 10.014 0.0570 -0.7239 2.2119 13516TIP3 H297123 10.754 5.854 9.997 0.7099 -1.7585 -0.2064 13517TIP3 OH297124 3.581 5.307 1.050 0.5884 0.2083 -0.0772 13517TIP3 H197125 3.565 5.400 1.035 0.4209 0.0428 -1.0012 13517TIP3 H297126 3.593 5.299 1.145 -0.2632 1.0340 0.1119 13518TIP3 OH297127 5.976 6.778 2.325 -0.2385 -0.9695 0.1602 13518TIP3 H197128 5.931 6.736 2.252 -0.4066 0.4418 -0.5736 13518TIP3 H297129 5.956 6.722 2.401 -1.5847 -1.4408 -0.5176 13519TIP3 OH297130 4.864 1.305 9.162 0.0449 -0.0339 -0.7649 13519TIP3 H197131 4.916 1.229 9.136 1.7469 1.1271 -0.9036 13519TIP3 H297132 4.899 1.329 9.248 -0.2663 0.7826 -0.8628 13520TIP3 OH297133 0.455 9.429 12.442 -0.2923 -0.5961 -0.0283 13520TIP3 H197134 0.376 9.383 12.468 0.1148 -1.1693 0.2198 13520TIP3 H297135 0.430 9.479 12.365 -0.6953 -1.3797 -0.4105 13521TIP3 OH297136 0.933 4.397 2.951 0.0939 0.2515 -0.5222 13521TIP3 H197137 0.920 4.331 3.018 0.2802 -0.5236 -1.2359 13521TIP3 H297138 0.853 4.396 2.899 0.5566 -0.2696 -1.2546 13522TIP3 OH297139 0.982 5.493 0.866 0.5520 -0.5945 -0.7626 13522TIP3 H197140 1.046 5.437 0.821 1.2450 -0.9034 0.5809 13522TIP3 H297141 1.032 5.570 0.892 0.2569 -0.6086 -0.1549 13523TIP3 OH297142 11.194 0.719 0.695 -0.3576 -0.2607 -0.5472 13523TIP3 H197143 11.210 0.724 0.601 2.2344 0.8152 -0.1441 13523TIP3 H297144 11.216 0.629 0.719 -0.1333 -0.2924 -0.8630 13524TIP3 OH297145 11.735 0.932 4.811 -0.1998 -0.6444 -0.6337 13524TIP3 H197146 11.756 0.863 4.747 0.5720 -0.3754 -0.6806 13524TIP3 H297147 11.654 0.970 4.779 -0.8161 -1.7398 -0.4331 13525TIP3 OH297148 9.649 1.274 9.893 -0.1027 0.5359 -0.3607 13525TIP3 H197149 9.693 1.322 9.822 1.6672 0.6586 0.7552 13525TIP3 H297150 9.703 1.195 9.904 -0.4689 0.4342 0.7242 13526TIP3 OH297151 9.796 6.953 2.628 -0.3816 -0.1903 -0.3273 13526TIP3 H197152 9.764 6.890 2.693 1.0351 -1.6754 -0.9805 13526TIP3 H297153 9.733 6.948 2.557 -1.2955 0.5502 0.4188 13527TIP3 OH297154 8.858 9.173 8.961 0.5080 -0.2183 -0.7363 13527TIP3 H197155 8.942 9.181 8.915 1.2945 2.6021 0.9154 13527TIP3 H297156 8.811 9.253 8.939 0.6407 0.9509 2.5787 13528TIP3 OH297157 11.089 8.716 1.030 0.1331 0.0717 0.3976 13528TIP3 H197158 11.091 8.621 1.016 2.2363 0.3209 -1.5636 13528TIP3 H297159 11.167 8.735 1.082 -0.6031 0.6962 1.3163 13529TIP3 OH297160 7.157 7.012 2.759 -0.6349 0.1590 0.3180 13529TIP3 H197161 7.078 7.039 2.713 -0.8278 0.5092 0.8497 13529TIP3 H297162 7.128 6.994 2.848 0.0576 1.2700 0.7856 13530TIP3 OH297163 11.805 7.152 8.911 -0.8819 0.0625 0.0825 13530TIP3 H197164 11.842 7.146 8.823 1.4672 -0.4389 1.0535 13530TIP3 H297165 11.779 7.062 8.932 0.5316 -0.2229 0.6859 13531TIP3 OH297166 3.560 5.741 3.188 0.0645 -0.0232 0.2471 13531TIP3 H197167 3.590 5.831 3.172 1.2087 -0.5573 -0.8209 13531TIP3 H297168 3.623 5.705 3.251 -1.0640 0.2532 1.5808 13532TIP3 OH297169 10.194 2.271 12.752 0.3600 0.7264 -0.2058 13532TIP3 H197170 10.245 2.334 12.803 0.1822 1.6454 -1.1308 13532TIP3 H297171 10.178 2.315 12.668 -2.1082 0.5492 0.1011 13533TIP3 OH297172 9.061 0.307 0.688 -0.7535 0.5105 0.1826 13533TIP3 H197173 9.049 0.359 0.767 0.0249 1.2197 -0.1522 13533TIP3 H297174 8.996 0.340 0.627 -0.3349 1.0126 0.0084 13534TIP3 OH297175 2.103 0.172 0.752 0.0548 -0.2131 0.3311 13534TIP3 H197176 2.058 0.250 0.785 -1.9453 -1.0768 -0.2075 13534TIP3 H297177 2.155 0.204 0.679 0.1379 0.7947 0.8048 13535TIP3 OH297178 2.891 10.757 10.469 -0.3057 -0.8081 0.2451 13535TIP3 H197179 2.857 10.845 10.484 1.8777 -0.0324 1.0603 13535TIP3 H297180 2.828 10.716 10.410 -1.5005 1.2126 0.0501 13536TIP3 OH297181 3.951 2.968 8.133 0.5765 -0.1244 -0.4637 13536TIP3 H197182 3.910 2.955 8.047 1.9552 0.7105 -1.2975 13536TIP3 H297183 3.882 2.951 8.196 -0.3339 -1.3364 -1.7241 13537TIP3 OH297184 4.162 9.696 8.838 -0.1975 -0.2895 0.2503 13537TIP3 H197185 4.071 9.668 8.835 -0.4648 0.4005 1.2102 13537TIP3 H297186 4.197 9.674 8.752 -2.4321 3.3427 -1.8691 13538TIP3 OH297187 7.310 0.141 2.932 0.6084 -0.4738 -0.4201 13538TIP3 H197188 7.370 0.214 2.921 0.8180 -0.4580 0.7351 13538TIP3 H297189 7.258 0.140 2.851 0.1749 1.3350 -0.1864 13539TIP3 OH297190 9.575 9.936 9.780 -0.1190 -0.0542 0.0555 13539TIP3 H197191 9.553 10.008 9.721 0.5307 1.6126 1.7387 13539TIP3 H297192 9.503 9.874 9.769 -0.8343 0.9447 -1.2786 13540TIP3 OH297193 3.325 4.665 2.226 0.0791 -0.1917 -0.0298 13540TIP3 H197194 3.271 4.612 2.285 -1.0788 0.6702 -0.2885 13540TIP3 H297195 3.364 4.602 2.166 -1.0573 -0.7973 -0.1642 13541TIP3 OH297196 1.261 2.078 1.916 -0.1737 0.1368 -0.1854 13541TIP3 H197197 1.286 2.075 1.823 -1.2287 0.8029 -0.5107 13541TIP3 H297198 1.236 2.169 1.931 -1.3442 -0.2614 0.3858 13542TIP3 OH297199 6.756 1.819 2.901 -0.7543 -0.1486 0.1724 13542TIP3 H197200 6.807 1.898 2.921 -1.1069 0.2305 -0.3771 13542TIP3 H297201 6.765 1.763 2.978 0.6528 -0.1726 0.0118 13543TIP3 OH297202 3.713 11.011 10.186 0.1378 -0.9303 -0.2131 13543TIP3 H197203 3.748 11.089 10.229 -2.5756 0.3385 -0.0842 13543TIP3 H297204 3.718 10.942 10.253 -0.8896 0.1303 1.0002 13544TIP3 OH297205 5.436 2.146 10.118 -0.0821 0.5930 0.3233 13544TIP3 H197206 5.367 2.086 10.091 0.9541 -1.4675 1.9144 13544TIP3 H297207 5.390 2.221 10.154 -1.4992 -0.5143 0.9224 13545TIP3 OH297208 11.433 2.711 2.262 0.3202 1.0032 0.4891 13545TIP3 H197209 11.376 2.788 2.268 -0.0998 0.7950 -0.5266 13545TIP3 H297210 11.450 2.701 2.168 -0.0193 -0.4018 0.5479 13546TIP3 OH297211 10.408 7.071 1.144 0.5026 -0.0421 0.3008 13546TIP3 H197212 10.440 7.109 1.062 -0.2626 2.0069 0.9137 13546TIP3 H297213 10.450 7.123 1.213 1.0338 -1.6506 1.2528 13547TIP3 OH297214 8.540 9.680 3.090 0.7585 -0.1340 0.3165 13547TIP3 H197215 8.596 9.739 3.041 1.1865 -0.4827 0.3789 13547TIP3 H297216 8.586 9.665 3.172 -1.1842 2.5936 2.0778 13548TIP3 OH297217 1.464 1.563 11.390 -0.6359 0.2235 -0.7287 13548TIP3 H197218 1.461 1.606 11.475 -0.0869 0.0389 -0.6109 13548TIP3 H297219 1.394 1.498 11.393 0.5923 -1.1368 0.3341 13549TIP3 OH297220 7.773 5.744 9.540 -0.3778 -0.0171 -0.2889 13549TIP3 H197221 7.707 5.781 9.480 -0.0665 0.9726 -0.0406 13549TIP3 H297222 7.745 5.774 9.627 0.5952 0.7438 -0.2199 13550TIP3 OH297223 6.475 11.654 10.721 -0.5011 -0.2615 -0.3664 13550TIP3 H197224 6.434 11.624 10.802 -1.9008 2.8577 0.2484 13550TIP3 H297225 6.440 11.596 10.653 -0.2753 -2.1527 1.0495 13551TIP3 OH297226 1.331 4.014 9.222 0.6808 -0.7870 -0.3467 13551TIP3 H197227 1.271 3.994 9.295 0.5631 3.2340 0.9076 13551TIP3 H297228 1.274 4.038 9.150 0.6922 1.0692 0.2139 13552TIP3 OH297229 7.514 11.536 1.029 -0.2215 0.2387 -0.3495 13552TIP3 H197230 7.470 11.620 1.047 0.8646 0.6711 0.4273 13552TIP3 H297231 7.445 11.479 0.997 -0.8539 1.6457 -1.5922 13553TIP3 OH297232 11.643 10.318 9.109 0.0607 -0.0455 0.0717 13553TIP3 H197233 11.720 10.322 9.166 -0.3108 0.4199 0.5466 13553TIP3 H297234 11.623 10.224 9.102 1.1789 -0.2472 -0.7661 13554TIP3 OH297235 9.015 7.735 10.446 -0.2675 -0.0567 -0.0445 13554TIP3 H197236 9.090 7.712 10.501 0.2472 -0.1675 -0.7787 13554TIP3 H297237 8.959 7.657 10.447 -1.2088 0.5850 1.8238 13555TIP3 OH297238 6.998 9.594 10.317 -0.0704 -0.1114 -0.3852 13555TIP3 H197239 7.092 9.588 10.304 0.0395 0.7332 -0.0523 13555TIP3 H297240 6.978 9.525 10.380 0.0363 -1.4543 -1.7664 13556TIP3 OH297241 11.723 8.615 2.610 -0.8006 -0.5613 0.1807 13556TIP3 H197242 11.819 8.621 2.613 -0.8741 1.4353 -0.0919 13556TIP3 H297243 11.693 8.700 2.643 -2.4612 -0.8735 -0.4621 13557TIP3 OH297244 1.727 10.786 11.263 -0.6296 0.4134 -0.0003 13557TIP3 H197245 1.795 10.853 11.269 -0.5785 0.4760 -1.0237 13557TIP3 H297246 1.698 10.773 11.353 0.3405 0.7939 0.3835 13558TIP3 OH297247 6.958 6.382 0.849 0.0039 0.0968 -0.1197 13558TIP3 H197248 7.053 6.393 0.855 0.2063 -0.9037 -1.1904 13558TIP3 H297249 6.944 6.288 0.847 -1.0540 0.2230 0.4731 13559TIP3 OH297250 4.205 3.183 1.720 -0.3994 0.1752 -0.0600 13559TIP3 H197251 4.261 3.160 1.794 -1.3948 -0.2809 0.5728 13559TIP3 H297252 4.117 3.155 1.747 -0.7307 -0.2897 -1.5473 13560TIP3 OH297253 9.746 5.917 11.115 -0.3962 -0.0947 0.0743 13560TIP3 H197254 9.660 5.934 11.077 -1.0684 -1.9157 0.7123 13560TIP3 H297255 9.782 6.005 11.131 -0.3817 0.8253 -3.8770 13561TIP3 OH297256 4.653 7.133 12.762 -0.1725 0.3096 0.2844 13561TIP3 H197257 4.745 7.160 12.757 0.4110 -1.0740 2.2493 13561TIP3 H297258 4.623 7.131 12.672 1.4496 1.6674 -0.3411 13562TIP3 OH297259 0.549 5.026 12.178 0.1819 -0.5075 -0.5724 13562TIP3 H197260 0.581 4.967 12.245 -0.1187 0.6395 0.6410 13562TIP3 H297261 0.628 5.060 12.136 0.3542 -1.7448 -1.2923 13563TIP3 OH297262 6.710 4.627 4.010 0.3974 0.1093 -0.0181 13563TIP3 H197263 6.766 4.603 4.083 2.3293 0.5690 -1.2871 13563TIP3 H297264 6.675 4.713 4.033 0.4404 -0.0540 0.6650 13564TIP3 OH297265 2.288 9.759 2.657 -0.1969 0.0131 0.0973 13564TIP3 H197266 2.294 9.668 2.627 -1.6994 -1.2835 3.3416 13564TIP3 H297267 2.370 9.773 2.704 0.0188 0.3577 -0.3739 13565TIP3 OH297268 11.503 6.860 3.874 -0.3671 -0.2706 0.0015 13565TIP3 H197269 11.518 6.819 3.959 -0.6714 -0.1608 0.1082 13565TIP3 H297270 11.558 6.938 3.875 -1.6911 0.6961 0.8074 13566TIP3 OH297271 10.970 3.250 10.540 -0.2115 0.1810 -0.0059 13566TIP3 H197272 10.998 3.272 10.628 -2.1504 4.8229 -0.2568 13566TIP3 H297273 11.020 3.308 10.483 -0.5245 -1.1934 -1.7772 13567TIP3 OH297274 10.054 8.337 12.715 0.0260 -0.0916 0.3292 13567TIP3 H197275 9.987 8.272 12.737 -0.7691 0.5157 -0.2340 13567TIP3 H297276 10.047 8.402 12.785 -0.4989 0.3516 -0.1244 13568TIP3 OH297277 2.026 2.123 11.701 -0.2868 0.0072 0.2051 13568TIP3 H197278 2.059 2.129 11.790 2.1612 -1.1549 -0.5522 13568TIP3 H297279 2.052 2.206 11.660 -1.1916 0.4347 0.4631 13569TIP3 OH297280 8.006 4.197 2.568 -0.5250 -0.1247 -0.2848 13569TIP3 H197281 7.975 4.121 2.519 -0.1567 -0.2169 -0.3720 13569TIP3 H297282 7.935 4.215 2.631 -1.1234 0.1643 -1.0314 13570TIP3 OH297283 5.110 9.648 12.840 0.3138 -0.0418 0.7183 13570TIP3 H197284 5.152 9.568 12.807 -1.2167 -1.5344 2.1264 13570TIP3 H297285 5.089 9.698 12.762 1.9440 -0.6593 -0.1746 13571TIP3 OH297286 0.499 4.103 2.315 0.2687 -0.2163 -0.1030 13571TIP3 H197287 0.517 4.043 2.242 0.9661 1.3695 -1.2986 13571TIP3 H297288 0.404 4.096 2.329 0.0428 -0.2032 -1.4861 13572TIP3 OH297289 9.249 0.538 3.118 -0.2550 0.7429 0.3620 13572TIP3 H197290 9.332 0.517 3.161 0.3548 2.8280 0.3017 13572TIP3 H297291 9.183 0.522 3.185 0.3283 0.4646 0.8880 13573TIP3 OH297292 8.723 0.743 4.351 -0.2856 -0.2663 -0.0111 13573TIP3 H197293 8.780 0.667 4.344 -0.8138 -0.7800 0.9534 13573TIP3 H297294 8.659 0.719 4.418 -0.5276 0.9853 0.2424 13574TIP3 OH297295 0.112 9.531 0.307 -0.2313 0.2013 0.0382 13574TIP3 H197296 0.033 9.477 0.309 -0.6692 0.8262 0.2301 13574TIP3 H297297 0.130 9.543 0.214 -0.7687 0.6108 -0.0223 13575TIP3 OH297298 1.007 2.701 2.523 0.1356 -0.9115 0.4118 13575TIP3 H197299 0.931 2.738 2.478 1.5661 -0.4951 -1.8167 13575TIP3 H297300 1.057 2.777 2.552 -0.3658 -1.1816 2.1176 13576TIP3 OH297301 8.603 1.050 3.602 -0.5497 0.1757 -0.0712 13576TIP3 H197302 8.594 1.013 3.690 -0.4360 1.0211 0.3045 13576TIP3 H297303 8.630 1.141 3.617 1.6280 -0.2477 -1.0046 13577TIP3 OH297304 10.670 8.939 10.046 -0.1304 -0.5243 0.2872 13577TIP3 H197305 10.612 8.866 10.022 -0.4732 -0.5913 1.2663 13577TIP3 H297306 10.630 8.976 10.126 -0.2291 1.0275 -0.4293 13578TIP3 OH297307 10.590 9.917 8.869 -0.0432 0.2310 0.0651 13578TIP3 H197308 10.563 9.828 8.849 -0.0839 0.2850 -0.1184 13578TIP3 H297309 10.686 9.913 8.875 -0.0454 0.1751 0.0587 13579TIP3 OH297310 6.088 0.157 3.335 -0.0975 -0.1083 -0.4364 13579TIP3 H197311 6.065 0.226 3.397 0.7375 -0.6703 0.5449 13579TIP3 H297312 6.049 0.078 3.372 0.6083 -0.4917 -0.4922 13580TIP3 OH297313 6.472 11.210 9.963 0.3101 0.2555 -0.4316 13580TIP3 H197314 6.453 11.246 10.050 -0.0037 2.8625 -1.4981 13580TIP3 H297315 6.429 11.270 9.902 0.6504 -1.4104 -2.4214 13581TIP3 OH297316 1.094 0.555 3.412 0.9780 0.2333 0.3501 13581TIP3 H197317 1.142 0.564 3.495 0.4914 -1.6123 0.8688 13581TIP3 H297318 1.127 0.473 3.375 -0.6386 -0.2693 -0.0321 13582TIP3 OH297319 0.548 8.648 8.831 0.0786 0.3879 -0.5309 13582TIP3 H197320 0.499 8.566 8.838 -0.2912 0.6715 0.3622 13582TIP3 H297321 0.481 8.714 8.816 0.4290 0.4689 -1.8615 13583TIP3 OH297322 8.535 0.339 10.062 -0.0479 0.0141 -0.0336 13583TIP3 H197323 8.449 0.374 10.040 -1.1254 -2.4578 -0.0692 13583TIP3 H297324 8.524 0.298 10.148 0.6142 -1.6704 -0.6914 13584TIP3 OH297325 7.035 10.525 2.838 0.4530 0.2211 0.4004 13584TIP3 H197326 7.031 10.481 2.923 -3.6682 1.3754 1.0250 13584TIP3 H297327 7.098 10.597 2.851 -0.1118 0.3978 2.5134 13585TIP3 OH297328 8.569 2.911 0.089 0.1460 0.1141 -0.2931 13585TIP3 H197329 8.579 2.821 0.119 -0.4237 -0.3654 -1.4530 13585TIP3 H297330 8.475 2.927 0.090 0.2993 1.1298 1.0351 13586TIP3 OH297331 11.380 2.228 10.525 -0.5002 -0.5328 0.4260 13586TIP3 H197332 11.290 2.255 10.545 -0.2875 0.9918 -0.5104 13586TIP3 H297333 11.423 2.308 10.495 0.7285 -1.5668 -0.7069 13587TIP3 OH297334 0.693 9.540 3.791 -0.4685 0.2283 0.4865 13587TIP3 H197335 0.770 9.521 3.737 -0.8903 -1.7751 0.5162 13587TIP3 H297336 0.702 9.483 3.867 -0.7639 1.7625 1.7344 13588TIP3 OH297337 9.764 9.802 9.930 0.1380 0.2715 0.1601 13588TIP3 H197338 9.730 9.835 9.847 0.6982 -0.6137 -0.4418 13588TIP3 H297339 9.687 9.772 9.978 -0.1481 0.3594 -0.2361 13589TIP3 OH297340 6.971 11.766 11.557 -0.3918 -0.3368 0.4180 13589TIP3 H197341 6.884 11.727 11.562 -0.9066 0.4053 -1.7474 13589TIP3 H297342 7.031 11.694 11.577 -1.4426 -0.9329 1.6439 13590TIP3 OH297343 0.564 10.888 4.380 0.1137 0.2070 0.3364 13590TIP3 H197344 0.570 10.897 4.285 0.7573 1.8572 0.5091 13590TIP3 H297345 0.470 10.893 4.398 -0.0611 -0.6442 -0.2244 13591TIP3 OH297346 4.320 3.737 3.508 0.3912 0.3884 0.0610 13591TIP3 H197347 4.390 3.691 3.461 0.3465 1.2430 -0.8806 13591TIP3 H297348 4.247 3.738 3.446 -1.1056 -1.9639 1.6073 13592TIP3 OH297349 5.961 5.307 0.382 -0.4661 0.1625 0.1920 13592TIP3 H197350 5.918 5.224 0.363 0.7264 -0.1133 -1.5443 13592TIP3 H297351 6.032 5.285 0.442 -0.3399 -0.0170 -0.0250 13593TIP3 OH297352 6.894 4.825 1.336 0.1794 0.5834 -0.2582 13593TIP3 H197353 6.940 4.906 1.359 -0.7704 0.8160 0.8736 13593TIP3 H297354 6.922 4.762 1.402 1.3979 -0.2321 -1.4861 13594TIP3 OH297355 7.766 10.884 12.190 0.5702 -0.0071 -0.5607 13594TIP3 H197356 7.728 10.827 12.123 -0.3330 -0.8104 0.5786 13594TIP3 H297357 7.768 10.971 12.150 -2.2751 0.0303 -0.8270 13595TIP3 OH297358 2.264 1.107 1.630 -0.6551 0.4038 0.1638 13595TIP3 H197359 2.235 1.016 1.632 -0.2808 0.2932 1.1563 13595TIP3 H297360 2.334 1.108 1.565 -0.7968 0.0309 0.0016 13596TIP3 OH297361 1.674 4.727 10.158 -0.4622 -0.0949 0.1837 13596TIP3 H197362 1.678 4.769 10.072 -1.7548 0.9976 0.6201 13596TIP3 H297363 1.754 4.756 10.202 -0.8949 1.2555 0.1451 13597TIP3 OH297364 5.044 1.834 2.008 0.3402 0.0936 -0.7417 13597TIP3 H197365 5.117 1.896 2.013 0.0393 0.3766 0.3241 13597TIP3 H297366 5.078 1.754 2.049 0.1240 0.1543 -0.4449 13598TIP3 OH297367 7.256 0.858 9.403 -0.0966 -0.4386 0.1582 13598TIP3 H197368 7.166 0.833 9.423 0.6198 -1.2317 2.7636 13598TIP3 H297369 7.310 0.793 9.449 1.8075 0.1920 -1.0875 13599TIP3 OH297370 8.484 0.158 2.271 0.3642 0.2460 -0.4367 13599TIP3 H197371 8.508 0.117 2.354 0.4322 -0.4989 -0.8126 13599TIP3 H297372 8.561 0.145 2.215 0.3406 0.7907 -0.5986 13600TIP3 OH297373 9.454 3.692 1.810 0.1146 -0.0609 -0.8331 13600TIP3 H197374 9.428 3.694 1.717 -0.6412 -0.3488 -0.6360 13600TIP3 H297375 9.496 3.607 1.822 0.2535 -0.0045 -0.9285 13601TIP3 OH297376 4.968 9.645 2.913 0.5810 0.3760 0.5590 13601TIP3 H197377 5.024 9.650 2.836 2.7757 -0.8677 1.9713 13601TIP3 H297378 4.940 9.735 2.929 1.6795 0.9311 -0.5460 13602TIP3 OH297379 9.159 6.794 1.332 -0.0957 -0.1434 0.2247 13602TIP3 H197380 9.217 6.721 1.350 0.6575 0.1574 -0.8640 13602TIP3 H297381 9.113 6.769 1.251 -0.2563 0.3348 0.1622 13603TIP3 OH297382 4.120 3.627 11.476 0.3024 0.1887 -0.0412 13603TIP3 H197383 4.103 3.705 11.529 1.1571 1.6677 -1.8134 13603TIP3 H297384 4.181 3.657 11.408 -0.2658 -1.7306 -1.5003 13604TIP3 OH297385 9.242 11.624 12.436 -0.2312 0.0462 0.2167 13604TIP3 H197386 9.333 11.638 12.460 0.8068 -2.1406 -2.0180 13604TIP3 H297387 9.227 11.680 12.360 -0.7024 0.2272 0.4350 13605TIP3 OH297388 1.774 1.221 2.712 0.5607 0.4411 -0.0550 13605TIP3 H197389 1.761 1.145 2.656 1.0429 0.8805 -0.7848 13605TIP3 H297390 1.780 1.295 2.651 -1.4675 1.3095 0.7079 13606TIP3 OH297391 6.242 7.558 4.168 -0.2764 0.4895 -0.0918 13606TIP3 H197392 6.292 7.634 4.198 2.6325 -0.9980 -0.8590 13606TIP3 H297393 6.300 7.483 4.182 -3.1924 -1.7305 1.0651 13607TIP3 OH297394 3.367 10.750 1.294 -0.2119 0.1147 -0.1992 13607TIP3 H197395 3.422 10.673 1.304 0.2787 0.5896 0.8811 13607TIP3 H297396 3.397 10.790 1.212 -0.9857 -1.2260 -1.1687 13608TIP3 OH297397 2.628 4.566 12.797 -0.5316 -0.4666 0.0224 13608TIP3 H197398 2.550 4.514 12.775 -1.1425 0.0011 0.9883 13608TIP3 H297399 2.594 4.639 12.848 0.5479 -0.2457 0.4574 13609TIP3 OH297400 8.821 10.832 3.960 0.3488 -0.1867 -0.2060 13609TIP3 H197401 8.774 10.825 4.043 0.5073 2.0355 0.1156 13609TIP3 H297402 8.882 10.758 3.961 -1.7356 -2.0047 0.2324 13610TIP3 OH297403 10.954 0.705 4.036 0.0422 -0.2111 -0.1988 13610TIP3 H197404 10.904 0.768 3.984 1.9322 3.0629 1.5825 13610TIP3 H297405 10.895 0.681 4.107 -0.1921 0.9952 0.0454 13611TIP3 OH297406 8.725 0.901 2.240 -0.2543 -0.4537 -0.3456 13611TIP3 H197407 8.641 0.912 2.284 0.0417 -0.3513 0.2150 13611TIP3 H297408 8.703 0.882 2.149 -0.8613 0.6290 -0.4327 13612TIP3 OH297409 7.571 5.572 2.298 -0.3305 0.3468 -0.0793 13612TIP3 H197410 7.659 5.535 2.291 0.6415 2.2634 1.1427 13612TIP3 H297411 7.544 5.551 2.387 -0.8380 0.3411 -0.2348 13613TIP3 OH297412 1.421 2.620 0.121 0.4729 -0.5649 0.0749 13613TIP3 H197413 1.395 2.696 0.070 -0.9306 -0.8610 0.3035 13613TIP3 H297414 1.355 2.554 0.101 0.8596 -1.2469 0.9657 13614TIP3 OH297415 10.669 3.326 9.385 0.2241 0.2938 -0.3204 13614TIP3 H197416 10.753 3.297 9.422 -1.1871 -0.9896 2.1303 13614TIP3 H297417 10.626 3.371 9.457 -2.0059 -0.8310 -0.8874 13615TIP3 OH297418 8.771 8.078 1.698 0.0696 0.3755 -0.9710 13615TIP3 H197419 8.719 8.147 1.658 0.3779 1.5578 0.5913 13615TIP3 H297420 8.833 8.052 1.629 1.3889 3.1755 -1.0041 13616TIP3 OH297421 4.254 0.448 9.627 -0.4912 0.2135 0.2282 13616TIP3 H197422 4.263 0.419 9.536 0.0966 -0.8271 0.5930 13616TIP3 H297423 4.162 0.434 9.648 -0.9379 1.7011 -0.5884 13617TIP3 OH297424 5.094 9.546 9.200 0.1139 0.0128 -0.0628 13617TIP3 H197425 5.128 9.560 9.112 0.9108 -0.7768 0.1076 13617TIP3 H297426 5.166 9.569 9.259 0.1225 -0.9644 0.3257 13618TIP3 OH297427 3.244 3.646 0.520 -0.7414 0.0001 -0.6926 13618TIP3 H197428 3.201 3.725 0.489 2.3600 1.4560 -1.7352 13618TIP3 H297429 3.307 3.676 0.586 -1.8520 -2.1073 1.5040 13619TIP3 OH297430 3.404 9.537 2.070 0.0775 0.4750 -0.3791 13619TIP3 H197431 3.421 9.443 2.072 1.0238 0.6477 0.3374 13619TIP3 H297432 3.310 9.544 2.051 0.0803 -0.6009 -0.8370 13620TIP3 OH297433 3.042 3.173 3.626 -0.3391 -0.0342 0.3643 13620TIP3 H197434 3.122 3.123 3.646 0.6770 1.3003 -0.1494 13620TIP3 H297435 2.979 3.147 3.693 0.6814 -0.7977 1.0588 13621TIP3 OH297436 8.819 7.542 1.942 -0.1554 -0.4072 -0.5419 13621TIP3 H197437 8.865 7.558 1.859 0.9617 0.7519 0.2585 13621TIP3 H297438 8.772 7.623 1.959 3.0441 1.1579 2.0121 13622TIP3 OH297439 2.915 2.052 0.794 -0.4641 0.0404 0.0115 13622TIP3 H197440 2.963 2.055 0.711 -0.0693 -0.4014 0.2194 13622TIP3 H297441 2.983 2.048 0.861 -0.7836 -0.4856 0.3169 13623TIP3 OH297442 2.938 5.896 4.494 -0.1116 -0.6754 0.1398 13623TIP3 H197443 2.996 5.968 4.469 -0.5905 0.0007 0.9144 13623TIP3 H297444 2.851 5.924 4.465 -0.9920 0.8801 3.7601 13624TIP3 OH297445 11.322 3.656 12.053 -0.1569 -0.0075 -0.4558 13624TIP3 H197446 11.266 3.585 12.022 -0.0997 0.9752 -3.1324 13624TIP3 H297447 11.411 3.624 12.040 -0.0978 -0.1915 0.3290 13625TIP3 OH297448 4.076 11.226 1.506 0.7559 0.4690 0.2532 13625TIP3 H197449 4.099 11.314 1.536 0.4812 0.7580 -0.3747 13625TIP3 H297450 4.092 11.228 1.412 2.2254 -0.6289 0.4475 13626TIP3 OH297451 2.215 5.804 3.777 0.0237 0.5401 -0.6138 13626TIP3 H197452 2.128 5.821 3.812 0.5259 -0.1542 1.1078 13626TIP3 H297453 2.226 5.867 3.706 -0.3094 3.5127 1.7848 13627TIP3 OH297454 11.509 8.855 11.063 0.4319 -0.1922 0.8427 13627TIP3 H197455 11.589 8.872 11.112 0.9653 -0.1425 -0.0172 13627TIP3 H297456 11.468 8.941 11.053 0.7524 -0.0782 0.4853 13628TIP3 OH297457 8.682 6.842 2.673 0.4735 0.3751 0.3231 13628TIP3 H197458 8.710 6.887 2.594 3.0313 0.3956 1.1455 13628TIP3 H297459 8.619 6.901 2.714 -1.8555 -0.1793 -2.2064 13629TIP3 OH297460 1.289 11.371 11.470 0.7793 -0.0614 0.2057 13629TIP3 H197461 1.296 11.359 11.376 -0.1531 0.5110 0.0575 13629TIP3 H297462 1.370 11.418 11.494 1.0352 -0.2403 -0.2922 13630TIP3 OH297463 7.641 2.427 11.551 0.0406 0.1048 -0.3432 13630TIP3 H197464 7.648 2.515 11.514 1.2873 -0.7920 -2.4190 13630TIP3 H297465 7.731 2.398 11.561 -0.3362 -0.7140 1.0271 13631TIP3 OH297466 3.383 2.637 9.657 0.3052 0.3102 -0.2569 13631TIP3 H197467 3.394 2.730 9.635 2.5798 0.3924 0.9685 13631TIP3 H297468 3.332 2.638 9.738 0.8651 0.5364 0.0983 13632TIP3 OH297469 3.425 9.130 4.776 0.2870 -0.6213 0.0069 13632TIP3 H197470 3.468 9.203 4.820 0.8568 -2.3634 2.5525 13632TIP3 H297471 3.356 9.171 4.724 0.7904 1.7484 1.0576 13633TIP3 OH297472 2.875 9.694 3.307 -0.4172 -0.0659 -0.0314 13633TIP3 H197473 2.795 9.746 3.306 -0.1909 0.2802 -1.0074 13633TIP3 H297474 2.872 9.644 3.225 0.5683 0.2613 -0.2761 13634TIP3 OH297475 4.620 9.823 0.863 -0.4170 0.4738 0.2834 13634TIP3 H197476 4.542 9.825 0.808 0.0469 -0.2755 -0.4310 13634TIP3 H297477 4.612 9.741 0.912 0.0800 0.2145 -0.0580 13635TIP3 OH297478 1.996 6.158 10.778 0.0438 -0.3266 -0.9616 13635TIP3 H197479 2.048 6.126 10.851 -0.5436 1.1960 0.1955 13635TIP3 H297480 1.982 6.251 10.798 -0.3665 0.0709 -2.8839 13636TIP3 OH297481 8.932 3.579 12.909 -0.5567 -0.0437 0.3355 13636TIP3 H197482 8.980 3.600 12.829 -0.9838 -0.4265 -0.0310 13636TIP3 H297483 8.995 3.592 12.979 -0.0924 0.0323 -0.0894 13637TIP3 OH297484 3.400 2.893 9.139 -0.5624 0.1034 0.7586 13637TIP3 H197485 3.488 2.931 9.145 -0.8592 1.0672 -0.5773 13637TIP3 H297486 3.370 2.887 9.230 -0.0974 2.1800 1.1031 13638TIP3 OH297487 10.960 7.569 12.290 0.2194 0.3623 0.3246 13638TIP3 H197488 11.009 7.592 12.211 1.2597 0.0016 0.8455 13638TIP3 H297489 10.877 7.536 12.258 0.5594 0.3965 -0.6172 13639TIP3 OH297490 6.541 3.728 11.851 -0.2885 0.3784 -0.6937 13639TIP3 H197491 6.531 3.745 11.757 -1.4804 0.6069 -0.5442 13639TIP3 H297492 6.471 3.667 11.872 0.2637 -0.0473 -0.0336 13640TIP3 OH297493 5.044 11.300 11.312 0.1338 0.4259 -0.6699 13640TIP3 H197494 5.046 11.206 11.294 0.8342 -0.1316 1.9595 13640TIP3 H297495 5.126 11.333 11.276 0.7688 -0.3297 0.0740 13641TIP3 OH297496 10.215 2.203 3.125 -0.2412 -0.3824 0.0312 13641TIP3 H197497 10.122 2.228 3.127 0.0233 0.6073 1.8341 13641TIP3 H297498 10.216 2.118 3.081 -2.0716 -0.6655 0.4442 13642TIP3 OH297499 7.786 3.355 2.464 0.2216 -0.0501 0.3941 13642TIP3 H197500 7.837 3.275 2.478 -0.1639 -0.6423 -1.3225 13642TIP3 H297501 7.695 3.326 2.475 0.0050 -0.1782 -1.4750 13643TIP3 OH297502 5.704 10.096 12.927 0.5090 0.4001 0.1732 13643TIP3 H197503 5.716 10.016 12.978 1.3808 0.4724 0.0847 13643TIP3 H297504 5.616 10.126 12.951 0.4040 -0.2634 0.6507 13644TIP3 OH297505 9.434 1.918 0.954 0.3181 0.2962 0.0234 13644TIP3 H197506 9.449 1.825 0.937 -0.2327 0.0311 0.9002 13644TIP3 H297507 9.345 1.934 0.920 0.0974 0.3010 0.5908 13645TIP3 OH297508 9.697 0.966 2.823 -0.1273 -0.2247 0.4464 13645TIP3 H197509 9.653 0.884 2.803 -0.0386 -0.6418 1.8115 13645TIP3 H297510 9.645 1.005 2.894 0.4968 0.3045 0.6271 13646TIP3 OH297511 0.076 3.850 9.427 -0.5296 -0.1371 -0.2225 13646TIP3 H197512 0.094 3.944 9.424 -0.8180 -0.1046 -0.9613 13646TIP3 H297513 0.007 3.836 9.363 1.2536 -1.2280 -2.0570 13647TIP3 OH297514 7.576 3.948 10.413 0.2118 0.6541 -0.0161 13647TIP3 H197515 7.646 3.994 10.366 0.0640 -0.4437 -1.3702 13647TIP3 H297516 7.594 3.855 10.399 -0.7730 0.3290 0.7463 13648TIP3 OH297517 10.349 11.036 10.844 0.0908 0.5247 0.2140 13648TIP3 H197518 10.326 11.045 10.937 -1.2971 0.3252 -0.1001 13648TIP3 H297519 10.320 10.948 10.820 0.3441 0.6146 -0.4383 13649TIP3 OH297520 7.483 3.402 2.882 -0.6184 0.2526 0.4684 13649TIP3 H197521 7.540 3.326 2.869 1.3605 2.0784 -2.9459 13649TIP3 H297522 7.419 3.397 2.811 -3.7901 -0.7407 3.1448 13650TIP3 OH297523 9.774 0.026 2.808 0.3260 -0.2194 0.0652 13650TIP3 H197524 9.751 0.056 2.720 0.9445 1.7813 0.5374 13650TIP3 H297525 9.824 -0.054 2.793 -0.1178 -0.2659 -1.3614 13651TIP3 OH297526 8.201 7.136 8.563 -0.0545 -0.3563 0.8049 13651TIP3 H197527 8.287 7.177 8.571 -0.8119 1.3888 0.4173 13651TIP3 H297528 8.218 7.051 8.523 1.2911 0.8432 -1.3225 13652TIP3 OH297529 6.715 7.634 9.087 0.6725 -0.5379 0.5106 13652TIP3 H197530 6.788 7.667 9.035 -1.1711 -0.1724 -1.9822 13652TIP3 H297531 6.703 7.700 9.156 1.7401 0.1258 0.0798 13653TIP3 OH297532 11.506 2.659 1.990 -0.4262 -0.2468 0.2302 13653TIP3 H197533 11.516 2.683 1.897 -3.9003 -0.9693 -0.4474 13653TIP3 H297534 11.539 2.570 1.995 0.3044 -0.0100 -0.1540 13654TIP3 OH297535 8.272 0.098 11.591 -0.2616 -0.1986 0.4579 13654TIP3 H197536 8.270 0.160 11.663 -3.2612 -0.6728 0.9194 13654TIP3 H297537 8.207 0.032 11.614 -3.4821 1.0054 -3.7280 13655TIP3 OH297538 11.298 5.374 -0.026 -0.4574 -0.0992 -0.4789 13655TIP3 H197539 11.277 5.389 0.066 -0.9011 2.0085 -0.8570 13655TIP3 H297540 11.384 5.331 -0.025 -0.1919 0.4148 0.9177 13656TIP3 OH297541 7.016 11.689 9.223 0.4791 -0.1970 -0.1546 13656TIP3 H197542 7.001 11.783 9.238 -1.7752 -0.7494 1.6206 13656TIP3 H297543 7.103 11.673 9.259 0.2447 0.9395 1.0276 13657TIP3 OH297544 8.204 0.465 10.828 0.5121 -0.0279 0.3841 13657TIP3 H197545 8.159 0.549 10.825 -0.9470 -0.7727 0.3123 13657TIP3 H297546 8.174 0.418 10.750 1.0892 -0.7166 0.5576 13658TIP3 OH297547 5.679 5.267 0.608 -0.4443 0.0644 -0.1308 13658TIP3 H197548 5.617 5.278 0.681 -0.8961 0.7975 -0.6131 13658TIP3 H297549 5.630 5.219 0.542 0.1670 -1.1667 0.2694 13659TIP3 OH297550 1.283 0.645 9.704 0.3779 -0.4213 -0.2309 13659TIP3 H197551 1.212 0.704 9.678 -0.7088 -1.1740 0.8999 13659TIP3 H297552 1.302 0.595 9.624 -0.5548 -0.3799 -0.4995 13660TIP3 OH297553 3.592 10.863 9.271 0.4433 0.0534 -0.4969 13660TIP3 H197554 3.662 10.884 9.334 2.1724 2.2967 -2.9384 13660TIP3 H297555 3.602 10.770 9.254 1.4421 -0.1125 0.8047 13661TIP3 OH297556 0.371 9.284 10.878 -0.3304 0.6015 0.1412 13661TIP3 H197557 0.417 9.269 10.961 -0.6262 2.8901 0.7787 13661TIP3 H297558 0.441 9.296 10.814 -0.0997 -0.3343 0.1964 13662TIP3 OH297559 8.157 4.970 12.750 0.3481 -0.5082 -0.1312 13662TIP3 H197560 8.172 4.915 12.827 -2.0907 -1.4410 -0.2502 13662TIP3 H297561 8.234 4.955 12.694 0.5467 -2.4879 0.6039 13663TIP3 OH297562 5.872 8.350 4.719 -0.2749 0.4579 -0.2289 13663TIP3 H197563 5.947 8.399 4.753 -0.4722 0.2871 0.4716 13663TIP3 H297564 5.909 8.294 4.651 -0.1820 2.1786 -1.6681 13664TIP3 OH297565 4.760 8.394 12.400 -0.3439 -0.6643 -0.4282 13664TIP3 H197566 4.782 8.375 12.491 1.0085 2.6179 0.0743 13664TIP3 H297567 4.839 8.372 12.351 -0.2544 -0.3040 -0.4513 13665TIP3 OH297568 9.918 9.234 1.684 0.0045 0.3222 0.4122 13665TIP3 H197569 9.982 9.230 1.612 0.1423 0.6556 0.5118 13665TIP3 H297570 9.843 9.184 1.653 -0.3788 1.3799 -0.4157 13666TIP3 OH297571 4.375 10.967 2.092 -0.5601 -0.3742 0.1796 13666TIP3 H197572 4.428 11.040 2.060 0.1867 -1.2965 -0.7656 13666TIP3 H297573 4.297 11.008 2.128 -0.2270 0.8881 -0.4776 13667TIP3 OH297574 6.253 5.415 9.476 -0.1491 -0.2037 -0.5979 13667TIP3 H197575 6.282 5.373 9.558 0.1221 1.6051 0.2874 13667TIP3 H297576 6.231 5.342 9.419 1.0269 -1.5702 0.5881 13668TIP3 OH297577 10.474 1.963 10.858 0.0565 0.1892 -0.3888 13668TIP3 H197578 10.411 1.891 10.858 1.6764 -1.3071 -0.0639 13668TIP3 H297579 10.424 2.038 10.890 -1.7729 -0.6917 -1.0102 13669TIP3 OH297580 4.432 8.881 11.443 -0.0152 0.1623 -0.1892 13669TIP3 H197581 4.364 8.891 11.376 0.4683 -0.9995 -0.8845 13669TIP3 H297582 4.507 8.931 11.409 0.2087 -0.3751 -0.5010 13670TIP3 OH297583 6.854 6.213 11.578 0.2475 -0.5916 0.5032 13670TIP3 H197584 6.768 6.171 11.572 -0.5005 0.7565 1.3970 13670TIP3 H297585 6.913 6.150 11.537 -1.0358 -1.8901 0.5353 13671TIP3 OH297586 5.358 3.214 3.132 -0.4562 0.1623 -0.7123 13671TIP3 H197587 5.324 3.136 3.088 -0.9973 -0.1176 0.1807 13671TIP3 H297588 5.289 3.280 3.122 0.5756 1.0243 -2.7080 13672TIP3 OH297589 5.499 8.463 1.466 0.2130 0.2504 -0.0171 13672TIP3 H197590 5.579 8.505 1.497 1.0296 0.2449 -1.9993 13672TIP3 H297591 5.504 8.467 1.371 -2.1434 0.2053 -0.2094 13673TIP3 OH297592 6.426 6.624 2.681 -0.4579 0.3762 -0.4090 13673TIP3 H197593 6.342 6.617 2.727 0.0304 -0.9765 0.3360 13673TIP3 H297594 6.492 6.625 2.750 0.1391 2.5770 -0.9309 13674TIP3 OH297595 8.145 8.970 12.424 -1.0402 0.2467 0.1327 13674TIP3 H197596 8.137 9.022 12.503 -1.2785 1.1888 -0.5021 13674TIP3 H297597 8.116 9.028 12.353 0.0983 -0.2354 -0.7648 13675TIP3 OH297598 3.083 0.947 11.683 -0.2406 0.1905 -0.7508 13675TIP3 H197599 3.022 0.959 11.756 -0.6876 -0.7743 -0.9555 13675TIP3 H297600 3.140 1.024 11.687 -0.6719 0.4752 0.2143 13676TIP3 OH297601 9.412 6.148 12.884 0.0350 0.2197 0.2611 13676TIP3 H197602 9.489 6.095 12.901 -1.0235 -0.9693 1.5356 13676TIP3 H297603 9.444 6.220 12.829 1.8957 -0.6018 0.2102 13677TIP3 OH297604 3.642 2.758 11.339 -0.2486 -0.7834 -0.0770 13677TIP3 H197605 3.623 2.690 11.404 -1.9652 1.1811 1.6250 13677TIP3 H297606 3.731 2.739 11.310 -0.3379 -3.2039 0.9759 13678TIP3 OH297607 3.339 11.853 3.536 0.0908 -0.0647 -0.4370 13678TIP3 H197608 3.357 11.947 3.545 1.4381 -0.1255 -1.8337 13678TIP3 H297609 3.377 11.831 3.450 -0.5564 -1.8026 -0.3041 13679TIP3 OH297610 3.743 4.289 4.796 0.2944 -0.3415 1.0201 13679TIP3 H197611 3.663 4.302 4.847 -0.3874 -1.9410 0.4472 13679TIP3 H297612 3.729 4.341 4.717 0.5677 0.7117 1.6523 13680TIP3 OH297613 7.465 2.107 9.474 0.2826 -0.6809 0.1600 13680TIP3 H197614 7.421 2.039 9.422 1.1001 -1.7144 0.7761 13680TIP3 H297615 7.551 2.117 9.434 0.1894 -0.0389 0.1099 13681TIP3 OH297616 9.419 9.247 0.311 0.6817 -0.1490 -0.2275 13681TIP3 H197617 9.381 9.225 0.226 0.3570 2.8221 -0.9505 13681TIP3 H297618 9.401 9.170 0.366 -3.4778 -0.2923 -1.4395 13682TIP3 OH297619 6.884 10.732 11.938 -0.3571 0.3220 0.0772 13682TIP3 H197620 6.952 10.725 12.006 2.5397 -0.2633 -2.6429 13682TIP3 H297621 6.848 10.644 11.931 -0.4855 0.3243 0.6578 13683TIP3 OH297622 8.020 3.766 12.186 -0.1865 0.1829 0.2577 13683TIP3 H197623 8.095 3.728 12.140 0.7364 0.5270 1.4255 13683TIP3 H297624 7.997 3.700 12.252 2.1407 1.9319 3.0597 13684TIP3 OH297625 7.226 4.743 3.756 0.4800 -0.5455 0.3201 13684TIP3 H197626 7.295 4.676 3.765 0.1382 -0.9259 0.1643 13684TIP3 H297627 7.148 4.702 3.792 -0.0875 -0.8029 -1.1223 13685TIP3 OH297628 5.604 8.256 3.679 -0.0050 -0.0219 -0.0901 13685TIP3 H197629 5.618 8.217 3.592 0.6790 0.8206 -0.3781 13685TIP3 H297630 5.584 8.182 3.736 0.5833 -0.7169 -0.7647 13686TIP3 OH297631 9.220 1.527 2.999 0.0858 0.2187 0.7660 13686TIP3 H197632 9.252 1.459 2.940 -0.9567 0.4163 -0.0461 13686TIP3 H297633 9.174 1.589 2.943 -2.8264 -0.6904 1.9734 13687TIP3 OH297634 7.119 9.473 1.013 -0.5072 -0.0117 0.9027 13687TIP3 H197635 7.058 9.535 1.052 0.2457 0.5369 1.2388 13687TIP3 H297636 7.114 9.489 0.919 0.2381 1.1112 1.0344 13688TIP3 OH297637 11.781 10.043 0.674 0.7435 -0.3213 -0.8594 13688TIP3 H197638 11.701 9.995 0.652 0.6952 -0.4638 -0.3879 13688TIP3 H297639 11.774 10.124 0.624 -0.1801 0.1047 -0.0979 13689TIP3 OH297640 7.828 11.649 4.445 0.1417 -0.2577 0.0355 13689TIP3 H197641 7.875 11.636 4.527 1.5826 -0.1249 -0.7319 13689TIP3 H297642 7.808 11.560 4.415 -0.1073 -0.3173 0.3755 13690TIP3 OH297643 11.014 3.835 12.316 -0.1756 0.2553 0.3896 13690TIP3 H197644 11.007 3.851 12.222 0.2310 1.1869 0.5060 13690TIP3 H297645 11.076 3.762 12.323 2.9872 2.6479 0.0211 13691TIP3 OH297646 4.087 3.267 12.852 -0.7437 -0.0505 -0.2736 13691TIP3 H197647 4.138 3.187 12.862 0.6359 0.6718 -1.2039 13691TIP3 H297648 4.016 3.243 12.792 -0.1699 -0.5136 -0.7817 13692TIP3 OH297649 9.777 11.853 9.793 -0.3975 0.6889 -0.0634 13692TIP3 H197650 9.755 11.896 9.710 -2.3578 3.6674 1.7958 13692TIP3 H297651 9.695 11.813 9.821 -0.8079 2.7197 1.9520 13693TIP3 OH297652 4.762 8.261 0.510 0.3642 0.4589 0.0949 13693TIP3 H197653 4.722 8.175 0.509 -1.8593 1.4323 -1.0891 13693TIP3 H297654 4.851 8.247 0.477 0.3951 -1.4792 0.8710 13694TIP3 OH297655 8.353 9.301 1.589 0.5272 0.3725 0.3409 13694TIP3 H197656 8.381 9.392 1.588 -0.3850 0.6637 -0.1157 13694TIP3 H297657 8.297 9.292 1.512 2.1834 -1.1005 -0.7882 13695TIP3 OH297658 6.796 7.695 3.752 -0.5692 -0.4003 0.3899 13695TIP3 H197659 6.813 7.713 3.844 -0.7412 1.1020 0.1577 13695TIP3 H297660 6.843 7.764 3.705 -0.9047 -0.8382 -0.6130 13696TIP3 OH297661 11.209 5.523 3.908 -0.2735 0.1917 -0.1508 13696TIP3 H197662 11.262 5.444 3.920 -0.8383 -0.4306 -1.5142 13696TIP3 H297663 11.272 5.594 3.902 0.1887 0.1950 3.1167 13697TIP3 OH297664 7.472 2.389 3.197 0.1356 -0.3938 0.4620 13697TIP3 H197665 7.550 2.357 3.243 0.4745 -0.0715 0.1248 13697TIP3 H297666 7.458 2.477 3.233 -1.0814 -1.0714 1.7422 13698TIP3 OH297667 7.250 0.185 8.488 -0.7166 0.5574 -0.1331 13698TIP3 H197668 7.278 0.168 8.398 0.2954 -0.3470 0.3271 13698TIP3 H297669 7.252 0.280 8.497 0.9088 0.5956 -0.5568 13699TIP3 OH297670 7.932 5.372 10.341 0.2352 -0.6428 -0.3771 13699TIP3 H197671 8.024 5.392 10.357 -0.5911 1.7952 2.1810 13699TIP3 H297672 7.896 5.454 10.305 -1.1646 -1.1640 -0.2289 13700TIP3 OH297673 6.838 9.830 0.146 0.2063 0.0124 -0.0683 13700TIP3 H197674 6.771 9.846 0.079 0.1572 0.7859 0.1561 13700TIP3 H297675 6.851 9.915 0.188 0.9062 -0.2594 0.2889 13701TIP3 OH297676 0.417 4.413 3.592 -0.1291 0.0983 0.5567 13701TIP3 H197677 0.451 4.357 3.522 -1.7403 -0.9081 0.5336 13701TIP3 H297678 0.474 4.490 3.591 0.0532 -0.0061 -1.6956 13702TIP3 OH297679 6.458 6.039 3.403 -0.5691 0.5111 -0.1640 13702TIP3 H197680 6.546 6.028 3.439 -1.2064 0.0327 1.3034 13702TIP3 H297681 6.417 6.107 3.456 -0.2063 2.8430 -2.6216 13703TIP3 OH297682 8.734 3.246 11.213 0.5078 0.1898 -0.0644 13703TIP3 H197683 8.717 3.248 11.307 0.2582 -0.8034 -0.0782 13703TIP3 H297684 8.659 3.199 11.176 0.4828 0.7809 -0.7943 13704TIP3 OH297685 5.747 6.167 9.843 0.4095 -0.2240 -0.1864 13704TIP3 H197686 5.654 6.181 9.857 0.5898 2.1385 -0.8921 13704TIP3 H297687 5.772 6.100 9.907 -1.6581 -0.5766 0.3038 13705TIP3 OH297688 6.285 5.151 0.783 0.2844 -0.1768 0.3732 13705TIP3 H197689 6.362 5.094 0.780 -1.0260 -1.9952 -2.3673 13705TIP3 H297690 6.210 5.092 0.786 -1.0942 1.4824 0.5333 13706TIP3 OH297691 2.535 9.486 9.403 -0.2513 -0.3810 -0.2496 13706TIP3 H197692 2.607 9.457 9.347 0.0256 -0.8379 0.3288 13706TIP3 H297693 2.563 9.463 9.492 -1.1486 -0.6471 -0.0240 13707TIP3 OH297694 3.405 4.344 2.422 -0.4433 -0.1226 -0.1615 13707TIP3 H197695 3.463 4.274 2.453 -1.8312 -1.0461 0.4690 13707TIP3 H297696 3.440 4.424 2.461 1.7069 -0.2691 -1.6025 13708TIP3 OH297697 2.484 8.392 2.426 -0.2511 -0.3047 0.1769 13708TIP3 H197698 2.483 8.323 2.493 -0.8340 -1.4992 -1.0159 13708TIP3 H297699 2.429 8.462 2.463 0.4708 -0.3917 1.4687 13709TIP3 OH297700 7.431 11.399 12.696 0.9625 -0.3875 -0.1516 13709TIP3 H197701 7.371 11.467 12.727 0.9151 -0.7210 0.5048 13709TIP3 H297702 7.382 11.317 12.708 0.9836 -0.5323 -1.0193 13710TIP3 OH297703 6.232 10.734 8.887 -0.1590 0.2007 0.2495 13710TIP3 H197704 6.274 10.674 8.949 0.3457 0.5484 0.2442 13710TIP3 H297705 6.221 10.681 8.807 -0.3175 -0.0813 0.4550 13711TIP3 OH297706 2.756 6.053 11.571 -0.3948 -0.0811 0.4148 13711TIP3 H197707 2.684 6.084 11.627 -0.9112 -2.7572 1.3670 13711TIP3 H297708 2.835 6.076 11.620 -0.8490 -2.6686 2.5661 13712TIP3 OH297709 9.864 2.146 8.500 -0.5128 0.6940 -0.1771 13712TIP3 H197710 9.949 2.149 8.544 -1.5295 -0.7538 2.0905 13712TIP3 H297711 9.818 2.073 8.542 -3.0066 1.6476 -1.0686 13713TIP3 OH297712 1.263 10.057 1.505 -0.1036 -0.2464 -0.3730 13713TIP3 H197713 1.255 10.152 1.506 -0.1945 -0.2568 0.1719 13713TIP3 H297714 1.199 10.027 1.570 0.4947 -0.6337 0.0455 13714TIP3 OH297715 2.277 7.569 11.454 0.5294 0.4540 -0.1470 13714TIP3 H197716 2.261 7.654 11.412 1.5138 0.0695 -1.3326 13714TIP3 H297717 2.230 7.575 11.537 -0.4351 1.7010 -0.7480 13715TIP3 OH297718 1.574 1.214 12.200 0.0853 -0.2494 0.0759 13715TIP3 H197719 1.573 1.301 12.159 -1.9252 -0.6623 -0.9035 13715TIP3 H297720 1.651 1.171 12.162 0.5377 0.7494 -0.1808 13716TIP3 OH297721 3.457 9.118 1.778 0.3526 -0.1454 -0.1962 13716TIP3 H197722 3.412 9.178 1.838 0.1121 -0.1451 -0.3743 13716TIP3 H297723 3.410 9.127 1.695 1.3685 0.6693 -0.6986 13717TIP3 OH297724 5.895 6.801 12.460 0.3567 0.4965 0.2319 13717TIP3 H197725 5.954 6.727 12.471 0.7282 0.5753 -1.0279 13717TIP3 H297726 5.923 6.842 12.378 0.0103 1.8982 0.7883 13718TIP3 OH297727 3.106 8.013 0.419 0.0295 0.0686 -0.2263 13718TIP3 H197728 3.081 7.987 0.508 0.5510 -0.0471 -0.1038 13718TIP3 H297729 3.024 8.021 0.372 -0.1994 -1.4022 -0.1494 13719TIP3 OH297730 1.891 10.944 10.431 0.5740 0.3422 -0.4732 13719TIP3 H197731 1.844 10.990 10.361 0.5848 -2.5336 -2.5521 13719TIP3 H297732 1.958 10.893 10.385 2.3674 0.3360 1.9370 13720TIP3 OH297733 1.682 2.034 9.051 -0.2277 -0.3905 -0.3018 13720TIP3 H197734 1.753 1.980 9.017 1.8333 -0.3265 3.3706 13720TIP3 H297735 1.618 1.972 9.086 0.6111 -0.5369 1.0512 13721TIP3 OH297736 9.227 2.327 9.228 0.0314 0.3910 0.0542 13721TIP3 H197737 9.210 2.363 9.315 -1.4250 0.9659 -0.4493 13721TIP3 H297738 9.190 2.239 9.230 -0.6572 0.6683 -0.1990 13722TIP3 OH297739 8.331 8.638 1.454 -0.3626 -0.1112 -0.3513 13722TIP3 H197740 8.418 8.598 1.456 -0.0503 0.5508 -0.0596 13722TIP3 H297741 8.342 8.716 1.399 -0.5246 0.5077 0.4741 13723TIP3 OH297742 8.206 3.645 9.483 0.2192 -0.1764 0.1307 13723TIP3 H197743 8.247 3.579 9.539 0.9249 0.6137 0.5819 13723TIP3 H297744 8.204 3.605 9.396 0.1221 -0.9963 0.4977 13724TIP3 OH297745 10.911 9.516 10.965 -0.1379 -0.1677 0.7018 13724TIP3 H197746 10.855 9.559 10.901 1.7028 1.9489 0.4200 13724TIP3 H297747 10.862 9.522 11.047 -1.4847 -0.8243 -0.0236 13725TIP3 OH297748 5.505 11.927 10.138 -0.7169 -0.3709 0.4942 13725TIP3 H197749 5.591 11.891 10.118 -0.7143 -0.4769 0.6887 13725TIP3 H297750 5.444 11.854 10.127 -0.4870 -0.9654 2.6895 13726TIP3 OH297751 2.584 0.745 0.913 -0.1908 -0.1004 -0.1473 13726TIP3 H197752 2.510 0.685 0.916 -0.0805 -0.3303 -1.4443 13726TIP3 H297753 2.627 0.727 0.829 2.0678 -0.8365 1.0779 13727TIP3 OH297754 5.365 10.069 10.604 -0.7085 -0.0357 -0.0043 13727TIP3 H197755 5.281 10.109 10.622 -1.1677 -0.1152 -1.7691 13727TIP3 H297756 5.401 10.047 10.690 -2.0505 0.8557 0.8097 13728TIP3 OH297757 7.429 3.761 11.657 -0.3071 -0.1996 0.1432 13728TIP3 H197758 7.523 3.777 11.669 0.2130 -1.7426 -1.4697 13728TIP3 H297759 7.405 3.704 11.731 0.0582 0.0893 0.4876 13729TIP3 OH297760 9.841 1.162 3.002 0.8069 -0.3034 -0.4123 13729TIP3 H197761 9.747 1.159 3.018 1.0092 -1.2163 0.7514 13729TIP3 H297762 9.850 1.200 2.915 -0.6572 -0.7943 -0.7946 13730TIP3 OH297763 6.833 10.633 4.084 0.4075 -0.1607 -0.3791 13730TIP3 H197764 6.776 10.613 4.010 0.4700 2.2676 -1.1723 13730TIP3 H297765 6.793 10.587 4.158 -1.6670 0.1442 -1.2383 13731TIP3 OH297766 6.662 5.118 11.053 -0.2850 0.4889 0.7928 13731TIP3 H197767 6.755 5.103 11.040 -0.2547 1.6779 -0.5659 13731TIP3 H297768 6.647 5.207 11.021 -1.7991 0.5033 1.4568 13732TIP3 OH297769 7.729 11.178 1.485 -0.1218 -0.2167 -0.1197 13732TIP3 H197770 7.787 11.238 1.533 -0.7527 1.5815 -1.4990 13732TIP3 H297771 7.732 11.097 1.536 0.7849 0.9546 1.8294 13733TIP3 OH297772 2.144 11.315 11.589 -0.3181 -0.2266 0.4699 13733TIP3 H197773 2.158 11.409 11.593 -1.5011 -0.0593 1.5828 13733TIP3 H297774 2.198 11.280 11.660 -0.2986 -0.3282 0.4057 13734TIP3 OH297775 7.184 4.744 11.567 -0.4076 -0.5236 -0.1014 13734TIP3 H197776 7.241 4.765 11.494 0.2324 -1.0774 0.2238 13734TIP3 H297777 7.243 4.731 11.641 -1.1374 2.7168 1.2589 13735TIP3 OH297778 10.097 6.989 12.485 0.8841 -0.1243 -0.5451 13735TIP3 H197779 10.099 6.971 12.391 0.1498 1.0242 -0.7961 13735TIP3 H297780 10.004 7.000 12.506 1.1246 0.8722 0.0606 13736TIP3 OH297781 10.287 0.911 0.119 -0.8203 0.3327 -0.1540 13736TIP3 H197782 10.252 0.822 0.114 -1.4250 0.4779 1.0287 13736TIP3 H297783 10.381 0.901 0.104 -1.0101 -0.3830 -0.9421 13737TIP3 OH297784 6.330 5.366 12.750 0.2893 0.2498 0.2431 13737TIP3 H197785 6.246 5.322 12.739 0.0249 1.0754 -1.4641 13737TIP3 H297786 6.355 5.349 12.841 0.0950 -3.1636 -0.2079 13738TIP3 OH297787 2.646 6.108 2.470 0.4854 0.2012 -0.6674 13738TIP3 H197788 2.702 6.092 2.546 1.2798 1.7743 -0.8806 13738TIP3 H297789 2.653 6.203 2.455 -2.5064 0.5476 -0.5006 13739TIP3 OH297790 6.656 9.504 11.645 -0.2258 0.4754 0.3274 13739TIP3 H197791 6.632 9.507 11.738 -0.6397 2.4855 0.1962 13739TIP3 H297792 6.573 9.507 11.598 0.0340 1.9477 -0.0941 13740TIP3 OH297793 2.759 2.046 9.105 0.2856 -0.6940 0.1976 13740TIP3 H197794 2.833 1.991 9.130 -0.2251 -0.6772 1.8855 13740TIP3 H297795 2.706 2.052 9.185 -0.0334 1.6650 -0.1317 13741TIP3 OH297796 4.340 10.184 11.788 -0.2068 -0.0203 0.3727 13741TIP3 H197797 4.342 10.227 11.874 2.5216 -0.1991 0.5007 13741TIP3 H297798 4.417 10.218 11.743 -0.2127 -1.7543 -1.0524 13742TIP3 OH297799 9.126 2.125 2.353 0.3968 -0.5980 0.0150 13742TIP3 H197800 9.126 2.211 2.394 3.0175 -1.6842 2.6221 13742TIP3 H297801 9.218 2.106 2.335 -0.1608 -2.6316 -1.0649 13743TIP3 OH297802 2.913 1.648 1.440 0.2430 -0.2373 0.1908 13743TIP3 H197803 2.873 1.598 1.369 0.5204 1.2108 -1.0456 13743TIP3 H297804 3.007 1.635 1.429 0.2744 -0.3726 0.5915 13744TIP3 OH297805 0.892 7.138 1.877 -0.3240 -0.6868 0.0553 13744TIP3 H197806 0.831 7.161 1.806 0.2294 1.8526 0.3157 13744TIP3 H297807 0.844 7.158 1.957 0.4397 0.3188 0.2795 13745TIP3 OH297808 11.325 7.311 1.170 0.2639 0.3459 -0.7946 13745TIP3 H197809 11.231 7.328 1.173 0.3466 0.8548 -1.0676 13745TIP3 H297810 11.335 7.241 1.105 -0.0292 -0.4786 0.0267 13746TIP3 OH297811 5.332 6.811 1.874 -0.1410 0.3942 0.1293 13746TIP3 H197812 5.284 6.893 1.881 -1.5374 -0.4080 0.1502 13746TIP3 H297813 5.284 6.749 1.928 0.7211 -0.5340 -0.1268 13747TIP3 OH297814 2.089 5.889 1.554 -0.4165 -0.1190 0.1846 13747TIP3 H197815 2.023 5.940 1.601 -0.6235 0.3450 -0.5956 13747TIP3 H297816 2.097 5.807 1.604 -0.5362 0.4127 1.0880 13748TIP3 OH297817 2.804 7.736 4.475 0.2070 -0.5276 0.1255 13748TIP3 H197818 2.764 7.664 4.524 -2.3125 0.8186 0.1779 13748TIP3 H297819 2.892 7.703 4.453 -0.5101 -3.2558 0.8898 13749TIP3 OH297820 10.601 7.364 12.700 -0.3550 -0.5722 0.1097 13749TIP3 H197821 10.508 7.368 12.677 -0.3284 2.2269 0.1524 13749TIP3 H297822 10.646 7.396 12.622 0.3815 0.2619 0.8570 13750TIP3 OH297823 10.327 6.137 9.478 0.1218 -0.3428 0.2952 13750TIP3 H197824 10.407 6.099 9.442 2.1027 -0.8228 4.6248 13750TIP3 H297825 10.265 6.064 9.481 0.9278 -1.0329 0.5814 13751TIP3 OH297826 10.116 0.611 4.336 -0.6378 0.3061 0.1231 13751TIP3 H197827 10.049 0.678 4.352 -0.8252 -0.0121 0.7202 13751TIP3 H297828 10.071 0.544 4.284 -0.0371 1.3230 -1.7762 13752TIP3 OH297829 0.709 1.699 9.432 0.5780 0.3438 0.3002 13752TIP3 H197830 0.672 1.716 9.346 2.0326 0.0131 -0.4208 13752TIP3 H297831 0.651 1.745 9.493 -0.5861 0.4002 -0.8290 13753TIP3 OH297832 4.474 1.324 10.481 -0.8082 0.7409 0.4949 13753TIP3 H197833 4.384 1.357 10.487 -0.5373 1.3546 1.2626 13753TIP3 H297834 4.508 1.363 10.400 -1.1392 0.7301 0.3478 13754TIP3 OH297835 11.026 3.430 12.454 0.4326 -0.0719 -0.1053 13754TIP3 H197836 11.044 3.479 12.535 -0.3266 0.8469 -0.4736 13754TIP3 H297837 11.109 3.385 12.435 0.7449 0.0025 0.9687 13755TIP3 OH297838 1.607 2.824 2.129 -0.0904 0.2341 -0.3625 13755TIP3 H197839 1.516 2.793 2.126 -0.5006 1.4158 -1.5465 13755TIP3 H297840 1.656 2.761 2.077 -0.3555 -0.0264 -0.3020 13756TIP3 OH297841 3.926 11.298 9.989 0.0120 -0.3268 0.2154 13756TIP3 H197842 3.914 11.389 10.016 -0.5425 -0.2200 -0.3912 13756TIP3 H297843 3.936 11.302 9.894 3.4898 -0.5221 0.4283 13757TIP3 OH297844 0.314 8.370 1.079 0.7207 0.2968 0.2428 13757TIP3 H197845 0.373 8.436 1.115 1.7453 -1.5844 2.2851 13757TIP3 H297846 0.260 8.344 1.153 0.9182 -1.7161 -0.2585 13758TIP3 OH297847 3.724 4.549 1.412 -0.6619 -0.1502 -0.5916 13758TIP3 H197848 3.753 4.634 1.445 -0.7819 0.5603 -2.2170 13758TIP3 H297849 3.803 4.508 1.378 -0.9358 0.2271 -1.7142 13759TIP3 OH297850 10.819 6.111 2.103 -0.2423 0.3350 -0.3653 13759TIP3 H197851 10.804 6.105 2.197 0.3083 -0.1721 -0.3035 13759TIP3 H297852 10.738 6.147 2.068 -0.6207 0.0931 0.2478 13760TIP3 OH297853 9.100 7.917 9.203 -0.1478 -0.1362 0.0419 13760TIP3 H197854 9.064 7.838 9.163 0.8904 -1.8795 2.3322 13760TIP3 H297855 9.195 7.906 9.195 0.0105 0.9714 0.2622 13761TIP3 OH297856 9.088 10.613 9.094 0.3410 0.1325 0.2379 13761TIP3 H197857 9.127 10.700 9.089 0.2018 0.1266 -2.1235 13761TIP3 H297858 9.156 10.554 9.061 -0.2404 -0.3937 -0.0455 13762TIP3 OH297859 0.953 7.066 10.321 0.2477 0.0379 0.1176 13762TIP3 H197860 0.952 6.979 10.361 -1.3824 -0.3486 -0.6911 13762TIP3 H297861 0.964 7.127 10.395 0.2839 -0.7913 0.8068 13763TIP3 OH297862 10.292 8.684 2.661 -0.5923 -0.3730 -0.1743 13763TIP3 H197863 10.265 8.695 2.752 -1.1640 -1.4199 -0.2035 13763TIP3 H297864 10.228 8.734 2.610 -1.0218 -0.8094 -0.0731 13764TIP3 OH297865 0.408 6.473 9.282 -0.2489 -0.0665 0.0337 13764TIP3 H197866 0.354 6.502 9.209 -1.3444 -1.6516 0.1587 13764TIP3 H297867 0.439 6.386 9.257 -0.1083 -0.3670 1.1678 13765TIP3 OH297868 3.627 10.611 1.298 -0.1256 0.2239 0.4230 13765TIP3 H197869 3.642 10.534 1.352 0.2480 0.3100 0.4494 13765TIP3 H297870 3.693 10.674 1.328 -0.2693 0.4651 0.2380 13766TIP3 OH297871 3.512 0.679 10.167 -0.3993 -0.0461 0.5091 13766TIP3 H197872 3.601 0.698 10.195 0.3166 0.2803 -1.7314 13766TIP3 H297873 3.515 0.686 10.071 -2.4533 -1.6544 0.2414 13767TIP3 OH297874 3.040 8.474 1.423 -0.0146 0.0492 0.3128 13767TIP3 H197875 2.990 8.550 1.452 1.5114 0.4268 2.1487 13767TIP3 H297876 3.046 8.418 1.500 2.1719 -0.0610 0.1328 13768TIP3 OH297877 5.762 4.087 2.251 0.2771 0.0988 -0.5712 13768TIP3 H197878 5.788 3.995 2.246 -0.8765 -0.5531 2.8245 13768TIP3 H297879 5.824 4.133 2.194 -0.6823 -2.9298 -4.5768 13769TIP3 OH297880 5.488 4.520 11.656 0.9492 0.0147 0.2294 13769TIP3 H197881 5.582 4.530 11.667 0.7804 1.4761 0.5546 13769TIP3 H297882 5.450 4.572 11.727 -0.1263 -2.2730 1.4840 13770TIP3 OH297883 3.240 3.989 0.844 -0.2473 -0.4830 0.1854 13770TIP3 H197884 3.161 3.957 0.888 0.0236 -1.2939 0.1111 13770TIP3 H297885 3.238 4.084 0.855 -1.5979 -0.4232 -0.4242 13771TIP3 OH297886 2.441 2.534 3.797 -0.5076 0.7876 0.5089 13771TIP3 H197887 2.390 2.578 3.865 -3.3569 0.3304 -1.1736 13771TIP3 H297888 2.399 2.559 3.715 0.8507 -1.1502 -0.8850 13772TIP3 OH297889 3.756 8.063 3.054 -0.0811 -0.1563 0.4257 13772TIP3 H197890 3.785 7.997 2.991 -1.3281 -0.3776 0.0593 13772TIP3 H297891 3.764 8.147 3.007 -0.6009 -0.2800 0.1013 13773TIP3 OH297892 2.729 0.907 1.968 -0.6313 -0.0018 -0.5530 13773TIP3 H197893 2.762 0.880 1.883 -2.4834 -0.3067 -1.2201 13773TIP3 H297894 2.759 0.838 2.028 1.6419 0.7840 -0.6764 13774TIP3 OH297895 9.822 1.111 3.350 -0.0895 -0.2801 0.4076 13774TIP3 H197896 9.744 1.164 3.369 -0.8678 -0.0768 -2.7982 13774TIP3 H297897 9.886 1.174 3.318 0.4948 -0.7518 0.6473 13775TIP3 OH297898 1.000 4.350 12.758 0.0939 -0.4771 -0.1135 13775TIP3 H197899 0.936 4.338 12.828 -1.7625 -0.7201 -1.7288 13775TIP3 H297900 0.993 4.443 12.734 0.5327 -0.4476 -0.1399 13776TIP3 OH297901 7.107 8.378 4.577 0.5526 -0.0494 -0.5681 13776TIP3 H197902 7.013 8.364 4.591 0.0564 1.9067 -1.6182 13776TIP3 H297903 7.144 8.375 4.666 -0.9260 1.7207 0.1839 13777TIP3 OH297904 10.966 11.722 9.906 -0.3836 0.2937 0.6073 13777TIP3 H197905 11.039 11.783 9.890 0.8101 -1.3208 -0.4095 13777TIP3 H297906 10.960 11.717 10.001 1.3760 -0.1139 0.7334 13778TIP3 OH297907 11.048 6.683 2.167 0.6594 -0.0465 -0.3437 13778TIP3 H197908 11.012 6.736 2.238 -1.0020 0.4529 -1.4909 13778TIP3 H297909 11.022 6.594 2.189 -2.2236 0.3889 -1.5705 13779TIP3 OH297910 5.487 10.260 2.828 0.5120 0.0553 0.1535 13779TIP3 H197911 5.530 10.341 2.857 3.3548 -0.8448 -1.2013 13779TIP3 H297912 5.445 10.226 2.906 -0.0982 2.4064 0.9418 13780TIP3 OH297913 4.452 4.774 8.316 0.0964 -0.5721 -0.6686 13780TIP3 H197914 4.427 4.808 8.230 0.6700 0.4605 -0.4429 13780TIP3 H297915 4.410 4.833 8.378 0.0696 -1.0328 -0.2421 13781TIP3 OH297916 7.479 7.883 0.094 0.0794 -0.4941 -0.0255 13781TIP3 H197917 7.504 7.802 0.137 0.2161 -0.5242 -0.1635 13781TIP3 H297918 7.443 7.937 0.165 0.3290 -0.5330 0.1313 13782TIP3 OH297919 1.272 3.021 9.806 0.3314 -0.3083 0.2778 13782TIP3 H197920 1.286 3.034 9.900 0.3652 -0.0106 0.2334 13782TIP3 H297921 1.282 2.927 9.793 2.6323 -0.1209 0.1983 13783TIP3 OH297922 11.609 5.771 1.468 0.2855 0.3109 0.2695 13783TIP3 H197923 11.645 5.743 1.384 0.6291 0.5111 0.3463 13783TIP3 H297924 11.528 5.721 1.478 -0.5033 1.3067 -0.8281 13784TIP3 OH297925 8.300 10.042 10.884 0.2712 0.2482 -0.1511 13784TIP3 H197926 8.378 10.026 10.938 0.2013 1.7997 0.4745 13784TIP3 H297927 8.227 10.011 10.937 0.4618 -1.6861 -0.9517 13785TIP3 OH297928 1.044 0.723 8.865 0.3853 -0.3657 -0.2363 13785TIP3 H197929 1.130 0.765 8.869 0.0007 0.4201 0.0273 13785TIP3 H297930 0.994 0.763 8.935 -0.8704 0.7671 -1.7002 13786TIP3 OH297931 6.674 10.729 9.141 -0.3167 0.1223 0.0431 13786TIP3 H197932 6.737 10.794 9.173 1.1623 -0.6241 -1.2231 13786TIP3 H297933 6.656 10.755 9.051 1.0162 -1.6682 -0.8035 13787TIP3 OH297934 7.340 7.786 9.726 0.1138 0.1315 0.4435 13787TIP3 H197935 7.314 7.696 9.745 -2.4832 0.2243 -1.9364 13787TIP3 H297936 7.402 7.778 9.654 -2.5472 0.1583 -2.0583 13788TIP3 OH297937 6.527 7.405 11.349 0.0655 0.2965 0.3061 13788TIP3 H197938 6.463 7.470 11.379 0.7595 0.9798 0.3236 13788TIP3 H297939 6.612 7.444 11.367 0.5280 0.4980 -2.0064 13789TIP3 OH297940 7.533 10.849 12.597 -0.2315 -0.2726 0.5436 13789TIP3 H197941 7.588 10.910 12.646 -1.0347 1.4012 -0.5621 13789TIP3 H297942 7.589 10.773 12.581 0.2674 -0.6142 3.4054 13790TIP3 OH297943 6.176 8.491 1.445 0.2003 0.2634 -0.3474 13790TIP3 H197944 6.231 8.459 1.373 0.1621 -3.3542 1.0282 13790TIP3 H297945 6.239 8.515 1.514 0.2190 -1.9112 0.4685 13791TIP3 OH297946 1.923 3.774 8.733 0.1572 0.0545 0.1730 13791TIP3 H197947 1.900 3.867 8.744 2.1817 0.7348 -0.8450 13791TIP3 H297948 1.842 3.732 8.707 -0.7243 1.6105 0.2949 13792TIP3 OH297949 7.982 0.976 13.006 -0.2134 0.0598 0.3379 13792TIP3 H197950 7.928 1.023 13.069 0.0590 0.8252 0.0117 13792TIP3 H297951 8.026 1.045 12.957 -1.8073 -0.4375 -1.9444 13793TIP3 OH297952 8.992 10.944 4.217 0.2098 -0.5228 0.4050 13793TIP3 H197953 9.037 10.909 4.140 0.3467 -2.1260 1.1694 13793TIP3 H297954 8.900 10.925 4.202 -0.1295 1.4984 -0.5045 13794TIP3 OH297955 1.501 10.677 4.642 0.3379 0.1206 -0.4922 13794TIP3 H197956 1.500 10.588 4.679 0.9918 1.0695 2.0319 13794TIP3 H297957 1.412 10.710 4.657 0.2499 0.0897 -0.9341 13795TIP3 OH297958 8.150 4.774 10.157 0.9286 0.8924 -0.0365 13795TIP3 H197959 8.204 4.721 10.098 -0.0008 -0.1325 0.0032 13795TIP3 H297960 8.161 4.733 10.243 -0.6817 0.0178 -0.2072 13796TIP3 OH297961 1.015 1.412 3.074 -0.1237 0.5346 -0.5748 13796TIP3 H197962 1.001 1.368 3.158 -0.1009 0.4551 -0.6121 13796TIP3 H297963 1.107 1.396 3.054 -0.3367 -0.1810 -1.0287 13797TIP3 OH297964 0.389 1.693 2.222 0.1911 -0.6410 0.0710 13797TIP3 H197965 0.303 1.650 2.226 -0.3727 0.5274 1.3165 13797TIP3 H297966 0.446 1.628 2.183 -1.5776 -0.9107 -2.2892 13798TIP3 OH297967 9.797 7.184 1.359 -0.0683 -0.1201 0.1767 13798TIP3 H197968 9.878 7.185 1.308 -0.3731 -0.6419 -0.3349 13798TIP3 H297969 9.813 7.119 1.428 1.1053 2.0344 2.0816 13799TIP3 OH297970 2.149 11.232 1.623 -0.2211 0.0205 -0.1875 13799TIP3 H197971 2.153 11.147 1.666 -0.6573 -0.2009 -0.5843 13799TIP3 H297972 2.211 11.225 1.551 -0.7118 -0.1775 -0.5960 13800TIP3 OH297973 0.617 1.085 10.871 0.2728 -0.5452 -0.3534 13800TIP3 H197974 0.682 1.098 10.940 -0.7564 -0.2671 0.5946 13800TIP3 H297975 0.630 0.994 10.843 -0.5664 -1.3254 1.6100 13801TIP3 OH297976 6.578 11.895 11.577 -0.2424 -0.3891 -0.5374 13801TIP3 H197977 6.502 11.837 11.574 0.0047 -0.8623 1.2645 13801TIP3 H297978 6.624 11.871 11.657 0.9231 1.0077 -0.7378 13802TIP3 OH297979 1.326 4.919 12.967 0.4621 -0.3111 -0.3270 13802TIP3 H197980 1.307 4.984 13.035 1.4385 -1.2636 0.9231 13802TIP3 H297981 1.305 4.835 13.008 -0.2783 -0.8372 -1.7196 13803TIP3 OH297982 9.769 10.912 3.854 -0.5288 -0.0377 -0.5489 13803TIP3 H197983 9.804 10.928 3.766 0.8675 1.1925 0.1714 13803TIP3 H297984 9.832 10.851 3.893 -0.1042 0.8542 0.1903 13804TIP3 OH297985 0.069 3.680 0.278 -0.7878 0.3101 0.4763 13804TIP3 H197986 0.154 3.642 0.298 -0.6809 0.1348 -0.2842 13804TIP3 H297987 0.084 3.774 0.278 -0.2090 0.2514 -1.2296 13805TIP3 OH297988 2.316 0.694 12.842 -0.5407 -0.2102 -0.0465 13805TIP3 H197989 2.223 0.701 12.818 -1.4639 -0.6837 2.9926 13805TIP3 H297990 2.328 0.757 12.912 1.2679 -0.6871 0.1200 13806TIP3 OH297991 3.893 5.706 10.681 0.1370 -0.0919 -0.9227 13806TIP3 H197992 3.823 5.688 10.744 0.3670 -1.6336 -1.0706 13806TIP3 H297993 3.847 5.712 10.597 0.0476 0.1140 -0.8604 13807TIP3 OH297994 0.652 1.121 0.113 -0.2430 -0.0224 0.1375 13807TIP3 H197995 0.679 1.038 0.152 -0.2009 0.2293 0.6591 13807TIP3 H297996 0.694 1.188 0.168 -2.3303 0.4057 1.2984 13808TIP3 OH297997 8.450 0.423 9.686 0.4694 0.1954 -0.3277 13808TIP3 H197998 8.497 0.341 9.680 0.4366 -0.0277 1.7421 13808TIP3 H297999 8.358 0.398 9.689 0.4365 0.3429 -0.1010 13809TIP3 OH298000 7.793 10.015 10.584 -0.4349 0.2852 0.0725 13809TIP3 H198001 7.699 10.002 10.587 -0.3490 -0.1739 1.2477 13809TIP3 H298002 7.824 9.993 10.672 0.6117 1.6896 0.0920 13810TIP3 OH298003 10.021 4.790 3.950 -0.0028 -0.9675 -0.5596 13810TIP3 H198004 9.969 4.735 4.009 0.9946 -1.0820 0.2345 13810TIP3 H298005 10.100 4.811 4.000 -0.4191 1.3387 -0.7661 13811TIP3 OH298006 7.495 6.954 2.963 0.1465 0.5633 0.3415 13811TIP3 H198007 7.489 6.883 2.899 -1.0784 1.3314 -0.4495 13811TIP3 H298008 7.587 6.954 2.990 0.7099 0.1706 -1.3969 13812TIP3 OH298009 1.881 3.147 10.940 0.3517 0.3325 0.1641 13812TIP3 H198010 1.839 3.078 10.992 1.1146 -0.5110 -0.2995 13812TIP3 H298011 1.864 3.227 10.988 -0.6985 -0.1517 0.6409 13813TIP3 OH298012 10.791 2.640 0.415 0.4917 0.0654 0.2681 13813TIP3 H198013 10.845 2.561 0.420 0.4148 0.0052 0.1536 13813TIP3 H298014 10.843 2.702 0.364 0.1037 -0.2797 -0.5536 13814TIP3 OH298015 4.922 6.148 9.607 0.4780 -0.2073 0.2206 13814TIP3 H198016 4.914 6.092 9.529 -0.5010 -0.4317 0.4647 13814TIP3 H298017 5.003 6.197 9.594 -0.3809 0.8238 -1.6489 13815TIP3 OH298018 0.870 4.496 9.845 0.5953 -0.2700 0.5614 13815TIP3 H198019 0.926 4.442 9.901 1.7379 1.2898 1.0005 13815TIP3 H298020 0.793 4.442 9.830 1.2740 -1.6556 1.7216 13816TIP3 OH298021 2.329 2.545 9.726 -0.1122 0.0057 -0.2959 13816TIP3 H198022 2.286 2.544 9.641 -0.3195 1.1033 -0.2185 13816TIP3 H298023 2.396 2.614 9.718 -0.4539 0.4506 0.5681 13817TIP3 OH298024 1.280 11.022 2.543 0.1214 -0.6557 0.1328 13817TIP3 H198025 1.339 10.977 2.482 2.7414 1.8788 0.5301 13817TIP3 H298026 1.320 11.008 2.629 -1.0858 -0.5795 0.7285 13818TIP3 OH298027 7.210 0.571 12.012 0.4360 0.1909 0.6871 13818TIP3 H198028 7.211 0.620 11.930 2.3337 -0.4327 0.2803 13818TIP3 H298029 7.247 0.631 12.077 2.5000 -0.5297 0.2465 13819TIP3 OH298030 0.066 0.187 4.120 -0.0605 -0.6637 -0.1867 13819TIP3 H198031 0.066 0.137 4.202 -0.4422 -2.7806 -1.4034 13819TIP3 H298032 0.101 0.126 4.055 -0.3258 0.7628 -1.7268 13820TIP3 OH298033 3.954 6.263 1.304 -0.3695 -0.7333 -0.2318 13820TIP3 H198034 3.968 6.245 1.211 -0.1303 0.2292 -0.3986 13820TIP3 H298035 4.016 6.206 1.349 -0.5747 -1.2992 -0.6491 13821TIP3 OH298036 6.807 4.595 2.590 -0.2778 0.4740 0.5540 13821TIP3 H198037 6.714 4.616 2.582 -0.1906 2.8021 3.7146 13821TIP3 H298038 6.809 4.507 2.627 -1.1178 -0.1868 -0.8868 13822TIP3 OH298039 8.124 6.894 4.167 -0.0029 -0.1245 -0.4683 13822TIP3 H198040 8.142 6.935 4.252 1.3815 0.3198 -0.9392 13822TIP3 H298041 8.135 6.800 4.183 -3.4585 -0.4823 0.6851 13823TIP3 OH298042 10.070 9.246 2.108 0.1782 0.2101 -0.2357 13823TIP3 H198043 10.131 9.203 2.049 2.5223 1.2757 1.2338 13823TIP3 H298044 10.037 9.176 2.164 -1.2585 -0.6350 -2.0317 13824TIP3 OH298045 8.304 6.742 4.559 -0.2686 0.1438 -0.4410 13824TIP3 H198046 8.228 6.684 4.562 0.1307 -0.7083 -3.3879 13824TIP3 H298047 8.379 6.683 4.571 0.0373 0.6838 0.4268 13825TIP3 OH298048 10.562 7.288 9.153 -0.0185 0.1009 0.2972 13825TIP3 H198049 10.599 7.316 9.237 -0.9581 -0.9451 1.0858 13825TIP3 H298050 10.628 7.314 9.089 1.0893 0.2212 1.4297 13826TIP3 OH298051 9.136 0.781 0.979 -0.3927 0.0904 0.1865 13826TIP3 H198052 9.163 0.860 1.025 -2.9758 2.8883 -2.5471 13826TIP3 H298053 9.047 0.765 1.010 -1.1670 0.4262 -1.7128 13827TIP3 OH298054 5.170 2.560 9.920 -0.3512 0.0565 0.1156 13827TIP3 H198055 5.078 2.581 9.901 -0.3489 0.6609 0.7204 13827TIP3 H298056 5.171 2.465 9.929 -0.6907 -0.0772 -1.0403 13828TIP3 OH298057 11.276 3.382 2.260 0.2078 0.2014 0.5234 13828TIP3 H198058 11.352 3.407 2.313 1.4840 3.6029 -2.4786 13828TIP3 H298059 11.203 3.432 2.298 -0.8469 -3.1598 3.4851 13829TIP3 OH298060 6.958 4.189 5.088 0.3867 -0.0411 0.0903 13829TIP3 H198061 6.919 4.264 5.043 1.5774 1.5581 1.5975 13829TIP3 H298062 6.902 4.116 5.065 -0.5811 1.2107 -1.7936 13830TIP3 OH298063 7.111 3.559 11.474 -0.7818 0.0583 -0.1334 13830TIP3 H198064 7.102 3.512 11.391 1.5597 -1.6344 0.4876 13830TIP3 H298065 7.189 3.613 11.462 0.0975 -0.8703 1.2336 13831TIP3 OH298066 2.207 7.656 3.705 -0.2861 0.3453 0.0043 13831TIP3 H198067 2.168 7.741 3.685 -2.0350 0.2016 2.3977 13831TIP3 H298068 2.288 7.655 3.654 1.1630 4.5206 1.7716 13832TIP3 OH298069 0.988 11.333 1.922 -0.3433 0.1918 -0.0218 13832TIP3 H198070 1.039 11.272 1.977 -1.3354 -1.8907 -1.2758 13832TIP3 H298071 0.901 11.291 1.915 -0.8923 1.4875 -1.4010 13833TIP3 OH298072 11.289 3.106 8.593 0.2567 0.2197 0.0752 13833TIP3 H198073 11.294 3.199 8.569 -0.7007 0.2974 0.1408 13833TIP3 H298074 11.249 3.106 8.680 -0.1686 -0.2801 -0.1173 13834TIP3 OH298075 11.729 6.941 9.445 0.4102 -0.0988 -0.1724 13834TIP3 H198076 11.779 6.924 9.525 -0.6579 -0.5733 0.4172 13834TIP3 H298077 11.646 6.976 9.476 0.5490 1.1688 -1.1642 13835TIP3 OH298078 6.978 0.386 11.401 0.1546 0.0965 0.1187 13835TIP3 H198079 6.905 0.435 11.438 0.6381 0.3830 0.6985 13835TIP3 H298080 6.947 0.359 11.314 0.4321 2.8243 -0.9401 13836TIP3 OH298081 9.332 10.623 0.505 -0.0209 -0.5177 0.5915 13836TIP3 H198082 9.321 10.612 0.600 0.3882 2.0640 1.0124 13836TIP3 H298083 9.252 10.665 0.476 0.0011 -0.9817 -0.1471 13837TIP3 OH298084 3.549 2.424 2.812 -0.0842 -0.5386 0.4125 13837TIP3 H198085 3.475 2.465 2.856 1.2850 1.4455 1.0232 13837TIP3 H298086 3.514 2.342 2.779 -2.5632 0.3320 0.6109 13838TIP3 OH298087 11.537 4.835 0.912 0.1550 0.1118 0.1456 13838TIP3 H198088 11.497 4.753 0.942 0.0277 0.2908 0.4616 13838TIP3 H298089 11.474 4.872 0.851 0.2804 -0.1008 -0.1162 13839TIP3 OH298090 8.111 1.064 8.502 0.0781 -0.1964 -0.6856 13839TIP3 H198091 8.054 1.076 8.579 0.7469 0.7477 -0.3128 13839TIP3 H298092 8.106 0.971 8.483 -1.1051 -0.2347 -0.2787 13840TIP3 OH298093 4.888 11.405 10.121 0.2527 0.0057 -0.0781 13840TIP3 H198094 4.889 11.406 10.025 -0.8880 -1.3186 -0.1456 13840TIP3 H298095 4.797 11.385 10.143 0.2626 1.3282 1.3264 13841TIP3 OH298096 3.308 1.383 9.425 0.4233 0.2389 0.3050 13841TIP3 H198097 3.233 1.365 9.482 -1.0739 2.1495 -0.9225 13841TIP3 H298098 3.340 1.468 9.454 0.4029 0.6728 -0.9115 13842TIP3 OH298099 10.757 3.910 3.159 -0.0518 0.7057 -0.3979 13842TIP3 H198100 10.831 3.949 3.205 -0.3399 -1.7798 2.4986 13842TIP3 H298101 10.680 3.940 3.208 -0.3632 -2.0529 1.0075 13843TIP3 OH298102 2.650 3.251 10.922 0.3993 0.1221 -0.0242 13843TIP3 H198103 2.580 3.207 10.970 0.1656 -0.7564 -1.1290 13843TIP3 H298104 2.615 3.263 10.834 0.5701 2.3007 0.1444 13844TIP3 OH298105 4.281 11.410 3.082 -0.4011 -0.1118 -0.2760 13844TIP3 H198106 4.222 11.474 3.121 -1.8944 -1.2483 -0.5881 13844TIP3 H298107 4.351 11.400 3.146 -0.2870 1.5837 -0.0818 13845TIP3 OH298108 3.695 1.287 12.503 0.4980 0.1406 0.7306 13845TIP3 H198109 3.679 1.361 12.446 -0.3453 1.2966 2.3962 13845TIP3 H298110 3.612 1.239 12.505 1.0657 -0.9564 -0.4185 13846TIP3 OH298111 0.822 7.091 8.640 0.6596 0.2750 -0.5251 13846TIP3 H198112 0.732 7.066 8.661 0.4242 1.3890 -0.0957 13846TIP3 H298113 0.816 7.135 8.556 0.7025 0.8327 -0.2445 13847TIP3 OH298114 1.945 0.791 12.467 -0.3533 -0.1589 -0.1407 13847TIP3 H198115 1.935 0.834 12.382 2.0030 0.8530 0.0295 13847TIP3 H298116 1.880 0.832 12.523 -0.3526 0.8441 -0.8525 13848TIP3 OH298117 1.548 5.599 8.907 -0.2871 -0.1839 -0.5189 13848TIP3 H198118 1.604 5.657 8.959 -1.6328 1.3650 -0.7153 13848TIP3 H298119 1.607 5.530 8.877 1.3544 0.9573 -0.0861 13849TIP3 OH298120 0.100 6.589 3.631 0.2357 -0.0450 0.0969 13849TIP3 H198121 0.025 6.575 3.573 2.0987 0.6310 -2.6947 13849TIP3 H298122 0.113 6.505 3.675 -2.3384 -0.0590 0.9780 13850TIP3 OH298123 11.037 6.423 9.603 0.1639 0.7018 -0.0923 13850TIP3 H198124 10.963 6.434 9.663 1.7791 0.6188 2.0351 13850TIP3 H298125 10.997 6.418 9.517 -2.3167 0.5258 0.9773 13851TIP3 OH298126 3.495 1.757 4.292 0.3338 -0.2659 -0.0874 13851TIP3 H198127 3.573 1.801 4.325 -0.2937 0.7868 0.0222 13851TIP3 H298128 3.468 1.809 4.216 -0.9117 0.0573 0.5529 13852TIP3 OH298129 8.223 9.896 9.974 -0.0141 -0.4255 0.0208 13852TIP3 H198130 8.164 9.888 9.899 1.9121 -0.8629 -1.5717 13852TIP3 H298131 8.199 9.824 10.032 1.0098 -2.7114 -2.1890 13853TIP3 OH298132 1.256 1.852 2.631 -0.0979 -0.6645 0.0361 13853TIP3 H198133 1.168 1.887 2.641 0.3898 0.6137 0.0085 13853TIP3 H298134 1.256 1.812 2.544 -0.4960 -0.1916 -0.1831 13854TIP3 OH298135 5.907 0.597 9.579 0.3875 0.4109 0.2033 13854TIP3 H198136 5.976 0.611 9.514 1.8322 1.0932 1.7983 13854TIP3 H298137 5.916 0.505 9.605 0.4936 0.4244 0.2115 13855TIP3 OH298138 3.565 4.797 1.233 -0.4005 -0.3075 -0.1885 13855TIP3 H198139 3.599 4.784 1.321 -2.6194 -1.2625 0.6165 13855TIP3 H298140 3.628 4.753 1.176 0.9254 0.0941 0.9212 13856TIP3 OH298141 6.284 9.954 9.478 -0.3095 -0.0302 0.3860 13856TIP3 H198142 6.311 9.874 9.524 -1.0940 0.2663 1.3946 13856TIP3 H298143 6.340 9.956 9.401 0.2224 -1.1814 0.7039 13857TIP3 OH298144 9.166 4.800 1.701 0.1468 0.4683 -0.6251 13857TIP3 H198145 9.158 4.894 1.685 -2.5606 0.2665 -0.9038 13857TIP3 H298146 9.250 4.790 1.747 0.0127 3.1317 0.3455 13858TIP3 OH298147 -0.004 6.447 4.012 -0.4479 0.3668 0.4114 13858TIP3 H198148 0.085 6.412 4.012 -0.1584 1.0054 -1.0386 13858TIP3 H298149 -0.021 6.472 4.102 1.5779 2.0075 0.4115 13859TIP3 OH298150 3.240 11.767 1.759 -0.3175 -0.1635 -0.2604 13859TIP3 H198151 3.278 11.681 1.778 1.9695 0.5028 -1.4314 13859TIP3 H298152 3.148 11.749 1.743 0.1391 -2.4532 -0.7037 13860TIP3 OH298153 7.015 10.714 9.219 0.2214 0.2445 -0.0362 13860TIP3 H198154 6.969 10.789 9.181 0.5530 -0.4446 -1.8788 13860TIP3 H298155 7.052 10.748 9.301 0.3038 2.0601 -0.7747 13861TIP3 OH298156 6.503 7.193 3.677 -0.3768 -0.1647 -0.4549 13861TIP3 H198157 6.535 7.172 3.765 2.2575 0.4855 -1.1850 13861TIP3 H298158 6.432 7.256 3.692 0.5808 0.5861 1.1952 13862TIP3 OH298159 11.732 7.326 9.221 0.2807 0.2244 -0.5809 13862TIP3 H198160 11.691 7.381 9.154 0.0324 1.8882 0.8803 13862TIP3 H298161 11.668 7.256 9.237 -0.0287 0.3006 -1.4548 13863TIP3 OH298162 5.510 10.772 3.773 -0.2371 -0.2231 0.3025 13863TIP3 H198163 5.454 10.708 3.816 1.0784 -1.5934 0.0421 13863TIP3 H298164 5.581 10.721 3.734 1.0806 1.4146 0.4170 13864TIP3 OH298165 8.815 5.188 2.457 -0.2905 0.1824 0.4379 13864TIP3 H198166 8.773 5.217 2.538 0.1414 -0.1355 0.7799 13864TIP3 H298167 8.797 5.095 2.453 -0.6860 0.2786 -0.0650 13865TIP3 OH298168 0.692 0.667 0.789 0.3549 -0.4913 0.3151 13865TIP3 H198169 0.772 0.706 0.754 0.3952 -0.1584 0.7725 13865TIP3 H298170 0.661 0.729 0.854 -0.8248 -0.1269 -0.5538 13866TIP3 OH298171 5.858 7.694 0.944 0.3465 0.2227 0.3255 13866TIP3 H198172 5.855 7.658 0.856 2.5665 1.9819 -0.5661 13866TIP3 H298173 5.780 7.659 0.987 -0.9162 -0.5328 -2.3700 13867TIP3 OH298174 5.311 1.883 1.384 -0.3803 0.2995 0.1411 13867TIP3 H198175 5.396 1.840 1.391 -2.1112 -3.7307 -1.0393 13867TIP3 H298176 5.300 1.900 1.291 -1.4471 -0.6073 0.0825 13868TIP3 OH298177 4.010 3.554 0.152 0.4052 -0.7745 0.6490 13868TIP3 H198178 3.949 3.535 0.223 1.8006 0.3229 2.1937 13868TIP3 H298179 4.044 3.468 0.127 -1.7752 -1.4320 -0.3290 13869TIP3 OH298180 9.358 8.805 10.874 0.4156 0.3590 -0.2461 13869TIP3 H198181 9.404 8.734 10.920 0.9443 -0.1387 -1.4821 13869TIP3 H298182 9.429 8.860 10.839 0.0499 0.5368 -0.7224 13870TIP3 OH298183 0.916 1.117 3.994 -0.1088 0.3688 -0.2746 13870TIP3 H198184 0.885 1.041 3.944 -1.7713 0.3960 0.6390 13870TIP3 H298185 0.904 1.092 4.086 0.8785 1.1290 0.0832 13871TIP3 OH298186 3.219 5.127 1.296 0.7487 -0.5476 -0.7162 13871TIP3 H198187 3.260 5.096 1.215 0.1597 -1.1361 -0.7998 13871TIP3 H298188 3.152 5.062 1.315 0.4963 -0.1064 -0.0615 13872TIP3 OH298189 0.296 1.902 0.042 -0.2052 0.4818 0.2932 13872TIP3 H198190 0.308 1.808 0.030 0.4410 0.7055 -0.9850 13872TIP3 H298191 0.253 1.910 0.127 -1.2446 -1.0288 -0.0438 13873TIP3 OH298192 11.469 7.001 9.550 -0.0485 -0.2717 -0.5562 13873TIP3 H198193 11.485 6.944 9.626 -0.6139 -1.1911 -1.1052 13873TIP3 H298194 11.379 7.033 9.563 -0.0491 -0.2166 -0.6986 13874TIP3 OH298195 8.514 3.335 10.503 -0.7272 0.0787 -0.2815 13874TIP3 H198196 8.459 3.412 10.491 -1.9814 -0.5740 1.0399 13874TIP3 H298197 8.582 3.364 10.564 -0.3861 0.5040 -0.8527 13875TIP3 OH298198 8.780 4.265 11.105 -0.1289 0.3274 0.3898 13875TIP3 H198199 8.843 4.208 11.150 -1.1312 -0.6575 0.5923 13875TIP3 H298200 8.767 4.223 11.020 0.7914 1.4886 -0.3543 13876TIP3 OH298201 10.763 7.394 4.314 0.2399 0.0337 0.0490 13876TIP3 H198202 10.857 7.404 4.300 0.0470 0.3561 -1.1283 13876TIP3 H298203 10.745 7.302 4.296 0.2630 0.0751 -0.1913 13877TIP3 OH298204 7.922 7.288 8.301 0.4396 -0.1595 0.2650 13877TIP3 H198205 7.895 7.197 8.293 0.3089 0.0000 -1.8210 13877TIP3 H298206 7.842 7.335 8.323 -0.5560 -0.0629 -3.0216 13878TIP3 OH298207 0.239 0.460 1.817 -0.7563 0.0656 -0.2157 13878TIP3 H198208 0.318 0.408 1.829 -2.0288 -1.8318 0.4259 13878TIP3 H298209 0.270 0.543 1.780 1.5201 -0.5341 0.2071 13879TIP3 OH298210 2.627 5.663 3.761 0.1552 1.2946 0.1463 13879TIP3 H198211 2.573 5.635 3.836 -0.6245 0.2696 -0.7484 13879TIP3 H298212 2.685 5.730 3.796 2.3632 -1.5997 2.5846 13880TIP3 OH298213 10.870 7.621 9.508 0.2628 -0.6689 0.2485 13880TIP3 H198214 10.840 7.628 9.417 1.5018 -0.2587 -0.1464 13880TIP3 H298215 10.817 7.685 9.556 -0.7857 -1.2772 -0.0562 13881TIP3 OH298216 2.734 7.497 11.195 0.0712 -0.5092 -0.2091 13881TIP3 H198217 2.807 7.462 11.144 -0.6258 -1.3997 -0.6259 13881TIP3 H298218 2.698 7.421 11.241 -0.7322 -0.1243 -0.1826 13882TIP3 OH298219 7.052 7.792 8.678 0.7781 0.2744 -0.4928 13882TIP3 H198220 7.147 7.806 8.679 0.7881 0.2572 -1.1361 13882TIP3 H298221 7.041 7.699 8.695 0.9103 0.1171 -1.2625 13883TIP3 OH298222 5.326 7.544 1.459 0.0227 0.4962 -1.0123 13883TIP3 H198223 5.282 7.558 1.376 0.4371 0.2851 -1.2692 13883TIP3 H298224 5.344 7.450 1.462 2.4476 0.8711 -1.9349 13884TIP3 OH298225 9.003 2.203 1.068 -0.0553 -0.4287 -0.3545 13884TIP3 H198226 9.057 2.278 1.092 0.2577 -0.3288 -1.3111 13884TIP3 H298227 8.929 2.241 1.020 -1.5483 -0.4704 1.8059 13885TIP3 OH298228 1.909 9.203 10.158 0.0977 -0.2715 0.4946 13885TIP3 H198229 1.925 9.209 10.253 2.0164 -0.9286 0.2579 13885TIP3 H298230 1.918 9.110 10.138 -0.4281 -0.1507 -0.3182 13886TIP3 OH298231 4.408 0.699 3.871 -0.3150 0.2687 0.0655 13886TIP3 H198232 4.475 0.651 3.918 -0.3883 0.1808 0.0810 13886TIP3 H298233 4.428 0.791 3.886 -0.2854 0.2410 0.1921 13887TIP3 OH298234 3.786 2.673 8.258 -0.3745 -0.0062 0.3611 13887TIP3 H198235 3.758 2.618 8.185 0.9707 1.0014 -0.9619 13887TIP3 H298236 3.881 2.664 8.260 -0.3775 0.0211 1.9826 13888TIP3 OH298237 7.829 11.837 10.919 -0.0362 0.1280 -0.2016 13888TIP3 H198238 7.750 11.889 10.902 0.6617 1.6585 0.8986 13888TIP3 H298239 7.900 11.901 10.916 0.9916 -0.9591 0.2636 13889TIP3 OH298240 9.231 8.144 2.448 0.5007 -0.5450 -0.1484 13889TIP3 H198241 9.254 8.077 2.512 0.4177 -0.5291 -0.1032 13889TIP3 H298242 9.154 8.187 2.484 0.5840 -0.3894 -0.1515 13890TIP3 OH298243 8.434 2.510 2.059 0.1338 0.9186 -0.4187 13890TIP3 H198244 8.342 2.485 2.049 -0.2160 1.6899 0.6837 13890TIP3 H298245 8.446 2.519 2.154 2.1945 -2.2139 -0.2268 13891TIP3 OH298246 0.950 1.306 3.336 0.1647 0.2741 0.2238 13891TIP3 H198247 0.901 1.309 3.418 0.0596 -1.9257 0.3189 13891TIP3 H298248 1.014 1.235 3.349 1.3318 1.0473 -0.9843 13892TIP3 OH298249 8.361 10.899 0.284 -0.3161 -0.2879 -0.4881 13892TIP3 H198250 8.285 10.954 0.306 0.2032 0.6022 -0.8637 13892TIP3 H298251 8.376 10.847 0.363 0.2049 1.3292 0.5281 13893TIP3 OH298252 7.171 11.908 11.254 0.2614 0.8879 0.6169 13893TIP3 H198253 7.097 11.847 11.257 0.8232 0.0958 -0.6919 13893TIP3 H298254 7.221 11.889 11.332 -0.1036 0.3605 0.7291 13894TIP3 OH298255 1.638 3.394 11.435 0.5383 0.4049 -0.0974 13894TIP3 H198256 1.594 3.454 11.494 -1.8305 1.1748 -2.4553 13894TIP3 H298257 1.628 3.308 11.476 0.5496 1.1012 1.4417 13895TIP3 OH298258 2.636 1.035 8.601 0.2908 0.0956 0.0846 13895TIP3 H198259 2.643 1.007 8.509 3.8852 1.3193 -0.1785 13895TIP3 H298260 2.563 1.097 8.601 0.4396 0.3560 -2.0682 13896TIP3 OH298261 1.004 2.896 11.759 0.6728 0.3581 0.3012 13896TIP3 H198262 1.071 2.949 11.715 -0.9798 1.5385 -0.9379 13896TIP3 H298263 0.987 2.942 11.841 0.6008 0.6863 0.1053 13897TIP3 OH298264 3.067 1.591 11.918 -0.4998 -0.1134 -0.1245 13897TIP3 H198265 3.114 1.595 12.001 -2.4251 2.9133 0.9693 13897TIP3 H298266 3.135 1.603 11.851 0.8546 -0.7837 1.0862 13898TIP3 OH298267 0.002 3.051 1.877 -0.1015 -0.4535 -0.4510 13898TIP3 H198268 0.083 3.003 1.863 -0.4785 -0.5252 -2.9572 13898TIP3 H298269 -0.057 2.988 1.919 0.6572 -0.8787 -0.0153 13899TIP3 OH298270 3.414 3.014 1.856 -0.3233 -0.2383 0.3172 13899TIP3 H198271 3.435 3.019 1.949 2.3160 -0.3881 -0.2102 13899TIP3 H298272 3.421 3.104 1.824 -0.0503 -0.3568 0.0377 13900TIP3 OH298273 2.730 4.829 10.621 0.0740 -0.7687 0.1097 13900TIP3 H198274 2.645 4.786 10.613 -0.9218 0.8898 1.3440 13900TIP3 H298275 2.781 4.794 10.547 -2.4697 0.0498 -2.2160 13901TIP3 OH298276 4.423 5.091 3.385 -0.0854 -0.1051 -0.0481 13901TIP3 H198277 4.415 5.043 3.303 -1.2617 -0.0431 0.0064 13901TIP3 H298278 4.476 5.167 3.363 1.6578 -1.2987 -0.1762 13902TIP3 OH298279 10.726 11.293 4.478 0.3573 0.2618 -0.6721 13902TIP3 H198280 10.758 11.230 4.543 -0.3993 0.2768 -0.2854 13902TIP3 H298281 10.766 11.264 4.396 1.4349 0.3279 -0.1867 13903TIP3 OH298282 8.123 7.607 4.532 -0.4837 -0.2794 0.3983 13903TIP3 H198283 8.141 7.526 4.581 1.5472 0.3740 0.8149 13903TIP3 H298284 8.053 7.582 4.472 -0.6581 -2.0594 1.2491 13904TIP3 OH298285 5.608 1.350 9.091 0.5166 0.1274 0.0563 13904TIP3 H198286 5.532 1.352 9.150 1.4132 1.8791 1.2181 13904TIP3 H298287 5.573 1.314 9.010 -1.6088 0.9629 0.5155 13905TIP3 OH298288 5.957 8.324 8.620 -0.6986 -0.0924 -0.1835 13905TIP3 H198289 6.045 8.331 8.585 0.0484 0.5363 1.6883 13905TIP3 H298290 5.940 8.230 8.623 0.7506 -0.3549 1.2992 13906TIP3 OH298291 6.912 1.056 1.329 -0.5681 0.0323 0.1704 13906TIP3 H198292 6.823 1.081 1.301 -0.4955 -1.0546 -1.1100 13906TIP3 H298293 6.903 1.040 1.423 -1.9838 -1.0797 -0.1122 13907TIP3 OH298294 11.764 3.793 11.937 0.1421 0.3058 -0.0475 13907TIP3 H198295 11.808 3.813 11.855 0.7512 -0.2568 0.1412 13907TIP3 H298296 11.834 3.768 11.997 -0.2254 1.2957 0.8251 13908TIP3 OH298297 3.261 2.224 8.734 -0.1694 0.0117 0.1388 13908TIP3 H198298 3.230 2.311 8.711 -0.7848 -0.4892 -1.0243 13908TIP3 H298299 3.339 2.239 8.786 1.2649 1.2701 -2.1990 13909TIP3 OH298300 8.460 5.289 8.956 -0.1844 0.3495 -0.3409 13909TIP3 H198301 8.493 5.201 8.969 0.7659 0.6619 -0.5333 13909TIP3 H298302 8.511 5.343 9.017 0.8482 1.0857 -1.7804 13910TIP3 OH298303 4.871 4.944 2.872 -0.0956 -0.3690 0.4859 13910TIP3 H198304 4.950 4.933 2.819 0.9245 -0.3347 1.9260 13910TIP3 H298305 4.833 4.857 2.877 -1.7955 0.0739 -2.5541 13911TIP3 OH298306 0.648 10.659 1.123 -0.0302 -0.2362 -0.2238 13911TIP3 H198307 0.597 10.738 1.141 -1.1775 -1.1528 0.7345 13911TIP3 H298308 0.603 10.618 1.049 -1.6780 -1.8051 1.5412 13912TIP3 OH298309 1.185 2.606 10.814 -0.0715 0.2727 -0.0278 13912TIP3 H198310 1.122 2.667 10.854 0.7089 0.7187 0.5663 13912TIP3 H298311 1.244 2.582 10.886 0.6442 0.1416 -0.6371 13913TIP3 OH298312 10.903 5.934 11.459 -0.0796 0.0053 -0.1672 13913TIP3 H198313 10.858 6.019 11.450 0.1114 0.0382 -0.8808 13913TIP3 H298314 10.995 5.957 11.469 0.1066 -0.1307 -1.3753 13914TIP3 OH298315 8.617 0.411 11.545 0.3298 0.0291 -0.0434 13914TIP3 H198316 8.600 0.357 11.622 -1.5737 0.3593 -0.1871 13914TIP3 H298317 8.582 0.359 11.472 0.2507 0.6148 -0.4255 13915TIP3 OH298318 3.582 0.644 0.537 0.4912 -0.8048 -0.4614 13915TIP3 H198319 3.572 0.548 0.536 0.9510 -0.8549 -0.2362 13915TIP3 H298320 3.510 0.676 0.482 -1.0446 -1.1713 1.2169 13916TIP3 OH298321 8.485 4.216 12.958 -0.0700 0.1375 -0.4455 13916TIP3 H198322 8.511 4.257 12.876 -0.2767 -0.1894 -0.6785 13916TIP3 H298323 8.504 4.281 13.025 -0.1732 0.5186 -0.7848 13917TIP3 OH298324 6.201 7.484 12.968 0.3307 0.1338 -0.3854 13917TIP3 H198325 6.235 7.454 13.053 -0.6055 -0.3876 -0.1837 13917TIP3 H298326 6.218 7.411 12.908 1.2699 0.6227 -0.7306 13918TIP3 OH298327 11.484 6.697 9.107 0.4435 -0.2900 -0.4802 13918TIP3 H198328 11.471 6.773 9.164 -0.9364 -0.3102 -0.7223 13918TIP3 H298329 11.450 6.623 9.158 -1.6564 -0.1827 -1.5925 13919TIP3 OH298330 5.657 6.678 9.490 0.9624 -0.3839 -0.5678 13919TIP3 H198331 5.582 6.711 9.540 0.5441 -2.4673 0.2809 13919TIP3 H298332 5.656 6.729 9.409 -0.5490 0.5641 -0.0014 13920TIP3 OH298333 2.048 7.171 2.678 0.6883 -0.3800 0.2532 13920TIP3 H198334 2.052 7.194 2.771 -0.9715 -1.8117 0.7376 13920TIP3 H298335 1.983 7.230 2.641 -0.6826 -1.6025 0.6394 13921TIP3 OH298336 5.087 7.863 11.670 0.1538 -0.6638 -0.7929 13921TIP3 H198337 5.009 7.851 11.617 -0.7622 0.3864 0.2747 13921TIP3 H298338 5.095 7.781 11.719 -0.2794 -0.7667 -0.8894 13922TIP3 OH298339 7.993 6.100 2.187 0.1777 -0.3860 0.4346 13922TIP3 H198340 7.975 6.039 2.115 1.7534 0.5852 -0.8650 13922TIP3 H298341 7.907 6.131 2.214 -0.4998 -1.2782 -0.6049 13923TIP3 OH298342 11.473 5.562 9.865 -1.1302 -0.9296 0.0553 13923TIP3 H198343 11.481 5.467 9.876 1.5477 -1.1685 -2.5495 13923TIP3 H298344 11.461 5.575 9.771 -3.1855 1.3250 0.5271 13924TIP3 OH298345 9.509 3.078 10.192 -0.0149 -0.4249 -0.1875 13924TIP3 H198346 9.559 3.147 10.148 -1.5572 0.7755 -0.1200 13924TIP3 H298347 9.502 3.107 10.283 -0.4386 -0.8046 -0.0949 13925TIP3 OH298348 7.163 10.463 2.151 0.5798 0.0193 0.6998 13925TIP3 H198349 7.227 10.529 2.177 0.5419 0.3036 0.0821 13925TIP3 H298350 7.160 10.468 2.055 -1.0468 0.6740 0.7575 13926TIP3 OH298351 7.697 0.405 0.751 0.0942 -0.0880 -0.6519 13926TIP3 H198352 7.742 0.456 0.684 0.5194 0.9011 0.3530 13926TIP3 H298353 7.752 0.328 0.764 -0.5093 -0.8004 -2.1222 13927TIP3 OH298354 1.846 9.162 3.271 -0.1096 0.0386 -0.1520 13927TIP3 H198355 1.925 9.136 3.223 -0.2458 -1.4698 0.3741 13927TIP3 H298356 1.876 9.232 3.329 0.4872 0.5295 -1.0135 13928TIP3 OH298357 9.709 0.227 10.998 0.3965 -0.1177 -0.0895 13928TIP3 H198358 9.720 0.295 11.064 0.9343 0.8459 -1.1244 13928TIP3 H298359 9.618 0.200 11.005 0.3616 0.2236 0.7952 13929TIP3 OH298360 11.771 9.720 2.181 -0.1782 0.1775 0.1434 13929TIP3 H198361 11.712 9.688 2.113 1.7908 0.2275 -1.7433 13929TIP3 H298362 11.851 9.669 2.169 0.7395 1.2268 1.4788 13930TIP3 OH298363 4.387 1.033 7.908 0.2249 -0.7499 -0.3488 13930TIP3 H198364 4.474 1.065 7.929 0.1612 -1.1453 0.5532 13930TIP3 H298365 4.344 1.023 7.993 -1.0320 0.3510 -0.8074 13931TIP3 OH298366 4.980 7.880 3.495 -0.1232 0.1390 0.0572 13931TIP3 H198367 5.058 7.859 3.443 -0.9781 -2.4420 -0.2873 13931TIP3 H298368 5.004 7.857 3.585 0.2448 1.5357 0.3442 13932TIP3 OH298369 9.489 1.797 0.116 -0.1442 -0.2937 -0.9205 13932TIP3 H198370 9.535 1.791 0.200 -2.3268 0.7308 0.4263 13932TIP3 H298371 9.428 1.723 0.118 0.3449 -0.7524 -2.0285 13933TIP3 OH298372 10.390 10.341 12.393 0.0759 -0.1623 -0.4070 13933TIP3 H198373 10.396 10.436 12.400 -3.3104 0.1018 0.5618 13933TIP3 H298374 10.335 10.326 12.316 -1.8814 -1.1533 1.1103 13934TIP3 OH298375 4.135 4.354 11.427 0.5918 -0.5607 -0.4391 13934TIP3 H198376 4.056 4.361 11.480 1.4507 -1.6581 1.0462 13934TIP3 H298377 4.207 4.377 11.486 1.6251 -2.3159 -0.9312 13935TIP3 OH298378 11.695 1.864 9.974 -0.1539 0.2846 0.4505 13935TIP3 H198379 11.772 1.911 9.944 0.4220 0.2812 1.8651 13935TIP3 H298380 11.621 1.918 9.945 0.3256 0.1437 -1.1615 13936TIP3 OH298381 11.637 7.488 0.514 -0.8099 -0.5207 0.4971 13936TIP3 H198382 11.630 7.513 0.606 -0.9647 -2.5118 1.0851 13936TIP3 H298383 11.555 7.518 0.474 0.6761 3.4838 0.0937 13937TIP3 OH298384 1.999 5.836 9.295 0.0518 -0.6051 -0.0505 13937TIP3 H198385 1.984 5.743 9.312 1.8475 -0.9004 0.0788 13937TIP3 H298386 2.052 5.837 9.216 -0.3004 0.3509 -0.2892 13938TIP3 OH298387 9.522 9.469 10.848 -0.0628 0.4830 -0.4966 13938TIP3 H198388 9.476 9.453 10.766 -0.5620 -0.8142 0.0037 13938TIP3 H298389 9.566 9.386 10.867 0.3019 0.8632 0.3974 13939TIP3 OH298390 0.449 11.910 3.816 0.3061 0.0441 0.2287 13939TIP3 H198391 0.453 11.847 3.887 2.3795 0.7137 0.7869 13939TIP3 H298392 0.454 11.857 3.736 -0.0991 -0.5979 0.6237 13940TIP3 OH298393 1.398 11.165 0.493 0.0433 1.1246 0.2116 13940TIP3 H198394 1.476 11.193 0.444 1.2658 -1.1061 0.7206 13940TIP3 H298395 1.420 11.077 0.522 -1.6707 1.4115 2.5962 13941TIP3 OH298396 7.298 5.316 1.713 0.1371 0.6813 0.2985 13941TIP3 H198397 7.284 5.307 1.808 -0.1849 -0.5608 0.1578 13941TIP3 H298398 7.267 5.233 1.677 -0.7257 1.5424 -1.0158 13942TIP3 OH298399 11.734 0.098 12.483 0.0492 0.1280 -0.1330 13942TIP3 H198400 11.677 0.136 12.549 0.0845 1.3925 -0.8015 13942TIP3 H298401 11.700 0.009 12.470 -0.6592 0.2616 0.7429 13943TIP3 OH298402 0.042 10.099 11.751 0.1597 -0.1687 -0.1438 13943TIP3 H198403 0.082 10.185 11.738 1.1631 -0.5986 0.0244 13943TIP3 H298404 0.097 10.057 11.817 -1.0031 -0.5100 0.6364 13944TIP3 OH298405 4.713 5.303 10.999 -0.3004 -0.2570 -0.3916 13944TIP3 H198406 4.660 5.333 10.925 0.2205 1.7113 -0.0204 13944TIP3 H298407 4.711 5.375 11.061 -0.7154 -1.8514 1.5566 13945TIP3 OH298408 7.443 8.083 2.821 0.2946 -0.0184 -0.5021 13945TIP3 H198409 7.430 8.072 2.727 0.6599 0.8336 -0.6682 13945TIP3 H298410 7.515 8.146 2.827 1.5487 -1.4792 0.3499 13946TIP3 OH298411 10.511 3.999 3.783 0.2890 -0.3203 -0.3600 13946TIP3 H198412 10.417 4.014 3.787 0.1337 -1.5691 1.8161 13946TIP3 H298413 10.520 3.905 3.765 1.0985 -0.3937 0.3679 13947TIP3 OH298414 6.181 0.676 2.164 0.2165 -0.0304 -0.2288 13947TIP3 H198415 6.172 0.770 2.155 1.8568 0.3572 1.4107 13947TIP3 H298416 6.276 0.661 2.166 0.0227 -1.4485 1.4542 13948TIP3 OH298417 11.402 7.560 2.421 0.2158 0.3438 -0.0435 13948TIP3 H198418 11.428 7.518 2.340 0.6324 0.4810 0.0181 13948TIP3 H298419 11.307 7.551 2.423 0.2463 -0.0716 -0.3161 13949TIP3 OH298420 5.572 11.487 2.629 -0.4507 0.3014 -0.0958 13949TIP3 H198421 5.665 11.483 2.649 -0.5774 1.5650 0.8399 13949TIP3 H298422 5.569 11.501 2.534 0.4019 2.3559 0.1262 13950TIP3 OH298423 10.696 6.177 1.355 0.3361 0.8151 -0.7412 13950TIP3 H198424 10.704 6.153 1.447 -1.1550 3.0744 0.0530 13950TIP3 H298425 10.603 6.170 1.336 0.5614 0.8599 -1.9401 13951TIP3 OH298426 9.802 2.594 10.890 -0.2773 0.4739 0.3393 13951TIP3 H198427 9.869 2.659 10.871 -0.3765 0.1637 -1.1820 13951TIP3 H298428 9.724 2.645 10.911 -0.7357 0.9429 -2.1633 13952TIP3 OH298429 5.036 5.700 12.735 0.0570 0.0291 -0.1244 13952TIP3 H198430 5.128 5.684 12.713 0.0357 -0.9447 0.4374 13952TIP3 H298431 4.990 5.624 12.700 -0.6388 0.7852 -0.9273 13953TIP3 OH298432 4.836 9.793 2.026 0.9094 0.2507 0.2775 13953TIP3 H198433 4.767 9.727 2.028 0.7869 0.3607 -0.2318 13953TIP3 H298434 4.796 9.868 1.983 0.4515 1.3595 2.4775 13954TIP3 OH298435 11.230 5.128 1.600 -0.5350 -0.3589 -0.3702 13954TIP3 H198436 11.309 5.114 1.652 -0.5038 -0.8412 -0.5406 13954TIP3 H298437 11.164 5.074 1.643 -0.3032 -1.4428 -1.3036 13955TIP3 OH298438 11.591 8.830 4.112 -0.1228 -0.1189 0.7429 13955TIP3 H198439 11.497 8.815 4.109 -0.0954 -0.6421 1.7996 13955TIP3 H298440 11.629 8.755 4.066 -0.2156 0.0462 0.3960 13956TIP3 OH298441 4.376 5.975 3.422 0.0124 -0.1355 -0.5662 13956TIP3 H198442 4.409 5.964 3.333 0.4096 0.6841 -0.5342 13956TIP3 H298443 4.454 5.970 3.477 -0.0785 0.5294 -0.3705 13957TIP3 OH298444 11.465 0.473 1.002 0.0802 0.3533 0.1036 13957TIP3 H198445 11.467 0.405 1.069 -1.6506 -0.8949 -1.0454 13957TIP3 H298446 11.430 0.550 1.047 -3.8653 -1.2300 0.0996 13958TIP3 OH298447 6.498 5.423 2.453 0.0331 -0.3657 0.3418 13958TIP3 H198448 6.453 5.347 2.415 0.4457 -0.6212 0.3564 13958TIP3 H298449 6.582 5.388 2.483 1.4892 0.6270 -2.2163 13959TIP3 OH298450 9.775 1.842 1.109 -0.0125 -0.4205 -0.1894 13959TIP3 H198451 9.698 1.875 1.155 -0.8487 -1.7797 -0.5786 13959TIP3 H298452 9.780 1.895 1.029 -1.7102 -1.5824 -1.1194 13960TIP3 OH298453 1.191 9.112 4.685 0.3825 -0.2668 -0.2733 13960TIP3 H198454 1.132 9.096 4.759 0.1803 1.8174 0.0779 13960TIP3 H298455 1.135 9.109 4.608 0.2553 -0.5789 -0.1726 13961TIP3 OH298456 2.037 11.577 2.600 -0.1685 -0.1290 0.0841 13961TIP3 H198457 2.123 11.612 2.621 -0.4066 -0.9117 2.7556 13961TIP3 H298458 2.034 11.576 2.504 2.5095 0.5300 -0.0858 13962TIP3 OH298459 8.554 9.841 2.674 0.3255 0.5976 -0.0826 13962TIP3 H198460 8.568 9.860 2.581 -4.0003 3.2852 -0.4961 13962TIP3 H298461 8.541 9.927 2.714 -2.0465 -0.6399 2.1035 13963TIP3 OH298462 5.617 8.613 3.942 -0.2458 -0.1125 0.1203 13963TIP3 H198463 5.678 8.539 3.951 -0.0242 0.0762 0.1984 13963TIP3 H298464 5.543 8.577 3.894 -0.8666 -0.8117 1.5330 13964TIP3 OH298465 8.594 6.175 0.379 0.0160 -0.3768 0.2789 13964TIP3 H198466 8.539 6.101 0.405 0.9038 -0.6104 1.6093 13964TIP3 H298467 8.571 6.244 0.442 2.2214 -0.9505 1.8422 13965TIP3 OH298468 9.053 7.408 10.387 0.1235 0.1387 -0.6486 13965TIP3 H198469 9.088 7.391 10.474 -0.3973 0.5747 -0.3495 13965TIP3 H298470 9.081 7.332 10.335 0.5862 -0.0397 -0.1527 13966TIP3 OH298471 6.092 4.283 1.774 -0.1283 -0.5402 0.0108 13966TIP3 H198472 6.027 4.214 1.787 -1.7630 1.1570 1.4375 13966TIP3 H298473 6.123 4.304 1.862 0.0329 0.8180 -0.3472 13967TIP3 OH298474 9.362 9.285 1.618 0.8125 -0.4039 -0.1728 13967TIP3 H198475 9.380 9.358 1.558 -1.4488 -1.0990 -1.8189 13967TIP3 H298476 9.319 9.326 1.693 -1.6715 -0.0715 -1.6704 13968TIP3 OH298477 1.771 5.861 12.868 0.5242 -0.2870 -0.4343 13968TIP3 H198478 1.725 5.839 12.949 0.6556 1.7981 0.2799 13968TIP3 H298479 1.707 5.847 12.799 -0.7141 1.0594 0.3921 13969TIP3 OH298480 5.700 2.758 0.721 -0.3316 0.2693 0.8764 13969TIP3 H198481 5.752 2.794 0.793 2.4897 -1.5127 -0.1107 13969TIP3 H298482 5.762 2.748 0.649 -2.2216 -1.3742 -0.6357 13970TIP3 OH298483 8.674 3.409 1.255 -0.4338 -0.4897 0.3907 13970TIP3 H198484 8.767 3.399 1.270 -0.2861 0.0788 -0.1169 13970TIP3 H298485 8.640 3.319 1.256 -0.0233 -0.6465 1.3772 13971TIP3 OH298486 6.166 1.203 3.401 0.0724 -0.3720 0.4406 13971TIP3 H198487 6.195 1.204 3.310 1.9746 1.2608 0.9893 13971TIP3 H298488 6.179 1.113 3.430 3.5414 -0.0707 0.2270 13972TIP3 OH298489 5.443 4.578 1.150 0.3044 -0.1130 -0.0218 13972TIP3 H198490 5.534 4.561 1.174 0.2218 1.5214 1.7106 13972TIP3 H298491 5.392 4.527 1.213 0.0487 0.1486 -0.0156 13973TIP3 OH298492 3.742 0.493 11.732 -0.2154 -0.0295 0.1426 13973TIP3 H198493 3.771 0.470 11.644 -3.6837 -1.8056 -0.7393 13973TIP3 H298494 3.809 0.456 11.790 1.6294 0.2771 -1.6857 13974TIP3 OH298495 3.703 4.108 12.240 0.5235 0.3170 0.1042 13974TIP3 H198496 3.748 4.078 12.160 1.0660 -1.0658 0.8819 13974TIP3 H298497 3.612 4.079 12.228 0.8908 -1.1240 0.5330 13975TIP3 OH298498 9.248 0.520 10.979 -0.1940 -0.0758 -0.6621 13975TIP3 H198499 9.240 0.562 10.893 -1.1035 -0.7198 -0.9086 13975TIP3 H298500 9.212 0.432 10.966 0.2678 -0.4027 0.2192 13976TIP3 OH298501 7.949 1.920 0.509 0.5921 -0.1979 0.1098 13976TIP3 H198502 7.949 1.938 0.603 0.2267 1.3764 -0.1558 13976TIP3 H298503 7.925 1.828 0.502 -2.9484 0.4559 1.4590 13977TIP3 OH298504 8.114 7.479 11.115 -0.2125 0.6784 -0.4283 13977TIP3 H198505 8.201 7.474 11.154 -0.3661 1.9498 0.1148 13977TIP3 H298506 8.116 7.559 11.062 -1.0940 0.7991 -0.2947 13978TIP3 OH298507 5.539 1.840 11.325 -0.5317 -0.6180 -0.1368 13978TIP3 H198508 5.552 1.783 11.249 0.5034 0.1365 -0.5385 13978TIP3 H298509 5.588 1.796 11.395 -0.0910 -0.4478 -0.3354 13979TIP3 OH298510 5.341 7.531 8.230 0.1710 -0.3383 0.2000 13979TIP3 H198511 5.377 7.442 8.232 1.7711 0.2528 -0.0188 13979TIP3 H298512 5.417 7.586 8.210 -0.5804 1.1789 1.3274 13980TIP3 OH298513 7.734 6.401 1.328 -0.3309 0.0673 0.2893 13980TIP3 H198514 7.686 6.475 1.290 1.4389 -0.0799 -2.5173 13980TIP3 H298515 7.743 6.423 1.421 -2.5427 1.8156 0.1744 13981TIP3 OH298516 5.104 3.316 1.946 0.0683 -0.1842 0.0860 13981TIP3 H198517 5.054 3.235 1.954 0.2767 -0.2849 0.3604 13981TIP3 H298518 5.055 3.368 1.882 0.7839 -1.1621 -1.2867 13982TIP3 OH298519 6.887 0.448 3.909 0.7887 0.0678 0.4012 13982TIP3 H198520 6.796 0.474 3.896 1.0421 0.5557 -0.5170 13982TIP3 H298521 6.898 0.445 4.004 -1.3031 -3.9604 0.7248 13983TIP3 OH298522 6.581 11.104 10.442 0.2450 0.3356 0.5880 13983TIP3 H198523 6.557 11.158 10.517 0.6164 -0.2438 1.1354 13983TIP3 H298524 6.502 11.102 10.387 -0.5399 -0.4648 1.7060 13984TIP3 OH298525 11.727 5.077 9.575 0.0393 -0.0144 0.0525 13984TIP3 H198526 11.633 5.069 9.556 0.0557 0.4857 -0.2597 13984TIP3 H298527 11.763 4.991 9.554 -0.4518 -0.4200 0.8108 13985TIP3 OH298528 1.943 1.187 9.382 -0.3711 -0.1228 -0.3689 13985TIP3 H198529 1.994 1.123 9.332 0.3134 -0.1958 0.3837 13985TIP3 H298530 1.883 1.134 9.434 -2.1538 0.0156 -2.1862 13986TIP3 OH298531 5.153 11.499 0.760 0.7631 0.0422 0.0189 13986TIP3 H198532 5.066 11.530 0.736 1.2790 0.6935 -1.0867 13986TIP3 H298533 5.153 11.499 0.855 0.2134 1.9645 0.0613 13987TIP3 OH298534 2.845 3.444 12.480 0.6340 -0.4568 -0.6364 13987TIP3 H198535 2.761 3.473 12.513 1.9070 1.4179 1.2034 13987TIP3 H298536 2.856 3.489 12.396 0.3355 0.3018 -0.2719 13988TIP3 OH298537 6.652 10.959 2.045 0.3664 -0.2086 0.2255 13988TIP3 H198538 6.609 10.922 1.968 0.8352 -0.7239 0.2127 13988TIP3 H298539 6.579 10.982 2.103 -0.1514 2.3029 -1.2776 13989TIP3 OH298540 10.647 8.699 10.623 0.4084 -0.5430 0.4434 13989TIP3 H198541 10.567 8.751 10.613 0.3787 -0.7234 -0.3516 13989TIP3 H298542 10.712 8.761 10.655 -0.0947 -0.4342 1.2633 13990TIP3 OH298543 2.400 10.531 11.060 -0.0843 -0.4175 0.3572 13990TIP3 H198544 2.408 10.626 11.052 -0.3423 -0.4026 0.2305 13990TIP3 H298545 2.332 10.518 11.126 0.0499 -0.5142 0.4747 13991TIP3 OH298546 7.093 7.956 10.309 -0.2367 0.3255 0.4466 13991TIP3 H198547 7.139 7.872 10.303 0.5143 0.8164 -0.9618 13991TIP3 H298548 7.108 7.985 10.399 -0.4670 -1.0203 0.9382 13992TIP3 OH298549 0.742 8.071 12.165 0.2303 0.4903 0.0431 13992TIP3 H198550 0.773 7.981 12.154 1.8198 0.7693 1.8264 13992TIP3 H298551 0.822 8.124 12.162 -0.3560 1.5409 1.8603 13993TIP3 OH298552 6.561 8.044 12.333 0.4713 -0.0659 -0.0767 13993TIP3 H198553 6.502 8.044 12.408 -0.6248 -0.5795 -0.9084 13993TIP3 H298554 6.634 7.987 12.359 0.0116 -0.3856 0.5243 13994TIP3 OH298555 8.993 2.991 11.808 0.2478 -0.1645 0.3043 13994TIP3 H198556 9.063 2.969 11.871 -0.1762 -1.1642 0.4440 13994TIP3 H298557 8.925 3.032 11.861 -0.0100 -0.7959 0.4752 13995TIP3 OH298558 1.339 8.947 2.243 0.0055 0.0812 0.2094 13995TIP3 H198559 1.313 9.036 2.222 1.5930 1.1958 2.6217 13995TIP3 H298560 1.265 8.912 2.293 -0.9104 -0.2764 -1.3065 13996TIP3 OH298561 9.320 7.857 1.902 -0.3290 -0.2651 0.4875 13996TIP3 H198562 9.334 7.909 1.981 3.8616 0.6857 -0.6509 13996TIP3 H298563 9.367 7.775 1.919 -1.1841 -0.9330 -0.2725 13997TIP3 OH298564 5.456 4.952 3.346 -0.4265 1.2281 0.4868 13997TIP3 H198565 5.492 4.880 3.294 0.7823 1.1697 1.3396 13997TIP3 H298566 5.362 4.945 3.336 -0.3438 -0.5838 0.6637 13998TIP3 OH298567 5.888 4.907 11.935 0.3759 -0.3233 0.8506 13998TIP3 H198568 5.899 4.987 11.987 -2.3584 0.5961 0.2057 13998TIP3 H298569 5.793 4.896 11.929 0.6425 -2.0749 -1.4436 13999TIP3 OH298570 10.625 3.580 8.916 -0.0565 -0.1720 0.2546 13999TIP3 H198571 10.587 3.532 8.842 0.6367 0.0005 -0.2230 13999TIP3 H298572 10.700 3.528 8.943 0.5064 0.4684 -0.0546 14000TIP3 OH298573 8.928 9.860 12.876 -0.2222 -0.3042 0.2234 14000TIP3 H198574 8.957 9.876 12.965 0.8772 -1.7954 0.1675 14000TIP3 H298575 8.894 9.770 12.877 1.7967 -1.1559 -1.2925 14001TIP3 OH298576 5.087 10.553 2.300 -0.0301 0.2563 0.1493 14001TIP3 H198577 5.022 10.545 2.230 -0.3462 -2.6730 0.6674 14001TIP3 H298578 5.171 10.558 2.255 -0.3921 1.5754 -0.4478 14002TIP3 OH298579 0.976 7.845 10.753 0.1245 0.1497 0.2321 14002TIP3 H198580 0.931 7.910 10.807 -0.8141 -0.8125 0.6556 14002TIP3 H298581 0.997 7.774 10.814 -0.3742 -0.6743 -0.5293 14003TIP3 OH298582 2.907 1.820 0.129 -0.6845 0.0117 -0.3058 14003TIP3 H198583 2.970 1.761 0.086 0.0228 -1.9734 3.1024 14003TIP3 H298584 2.824 1.774 0.123 -0.7681 0.1643 -0.3215 14004TIP3 OH298585 5.703 8.863 10.586 0.1781 0.2334 -0.6763 14004TIP3 H198586 5.716 8.808 10.509 1.2661 -3.1958 1.7362 14004TIP3 H298587 5.787 8.907 10.598 0.5659 -0.5523 -0.4901 14005TIP3 OH298588 0.183 7.874 1.571 -0.0618 0.3560 -0.6698 14005TIP3 H198589 0.230 7.797 1.602 -0.6113 0.5701 0.7652 14005TIP3 H298590 0.139 7.845 1.491 2.7387 0.2514 -2.2965 14006TIP3 OH298591 4.635 1.460 0.819 -0.7849 -0.7566 0.0946 14006TIP3 H198592 4.726 1.434 0.807 -0.0373 2.4263 -2.4427 14006TIP3 H298593 4.606 1.411 0.895 4.0224 0.4204 3.0936 14007TIP3 OH298594 11.516 0.789 12.792 -0.3804 0.6636 -0.3020 14007TIP3 H198595 11.460 0.813 12.718 -0.4925 0.3527 -0.3150 14007TIP3 H298596 11.497 0.856 12.858 -1.9722 -0.3540 0.3210 14008TIP3 OH298597 8.131 0.346 0.341 0.4578 -0.7145 -0.6437 14008TIP3 H198598 8.154 0.439 0.340 -1.7111 -0.0838 1.0388 14008TIP3 H298599 8.062 0.337 0.275 -1.9335 -0.2616 1.6183 14009TIP3 OH298600 6.007 8.078 2.041 -0.3630 0.2547 0.2161 14009TIP3 H198601 5.995 8.136 1.966 1.0122 -0.5646 -0.6805 14009TIP3 H298602 6.056 8.130 2.105 0.4774 0.2377 -0.4041 14010TIP3 OH298603 5.635 8.492 4.593 -0.0409 0.2973 0.0902 14010TIP3 H198604 5.708 8.470 4.651 0.9557 -0.2538 -1.3174 14010TIP3 H298605 5.677 8.533 4.517 -1.1841 -0.1912 -0.8246 14011TIP3 OH298606 0.212 9.060 4.282 0.3978 -0.0430 0.3359 14011TIP3 H198607 0.125 9.072 4.242 1.4933 0.8761 -1.9373 14011TIP3 H298608 0.197 8.996 4.351 -2.2466 0.7028 0.5841 14012TIP3 OH298609 0.619 0.842 2.082 -0.1424 -0.2334 -0.1376 14012TIP3 H198610 0.673 0.864 2.006 -0.6639 3.2392 0.3654 14012TIP3 H298611 0.682 0.825 2.152 0.2897 -0.3874 -0.5539 14013TIP3 OH298612 5.677 7.399 8.191 0.0119 -0.4925 0.1075 14013TIP3 H198613 5.599 7.362 8.232 -0.0934 -1.3428 -0.8395 14013TIP3 H298614 5.646 7.483 8.155 -1.1193 -1.8542 -2.3206 14014TIP3 OH298615 3.198 6.155 11.890 0.7381 0.1808 -0.4761 14014TIP3 H198616 3.251 6.233 11.876 1.3723 -0.3109 -0.8503 14014TIP3 H298617 3.203 6.139 11.985 0.1817 0.8887 -0.3266 14015TIP3 OH298618 3.451 3.968 3.764 -0.0585 0.4697 -0.2119 14015TIP3 H198619 3.461 3.955 3.858 1.2407 0.9766 -0.2566 14015TIP3 H298620 3.472 4.061 3.750 -0.0401 0.3522 -1.0271 14016TIP3 OH298621 2.171 3.642 10.214 -0.2120 -0.3462 -0.3674 14016TIP3 H198622 2.084 3.620 10.247 -0.8430 0.2166 -1.5970 14016TIP3 H298623 2.168 3.737 10.199 0.0706 -0.5436 -1.8780 14017TIP3 OH298624 2.517 5.853 0.108 -0.1167 0.0032 0.1251 14017TIP3 H198625 2.493 5.830 0.198 -0.7721 -0.8699 -0.2600 14017TIP3 H298626 2.576 5.928 0.118 -0.8978 0.5145 1.2465 14018TIP3 OH298627 10.658 8.328 10.188 0.0848 -0.6434 0.7479 14018TIP3 H198628 10.663 8.233 10.182 -0.8112 -0.6263 -1.3631 14018TIP3 H298629 10.565 8.349 10.174 0.6949 0.6094 -2.3109 14019TIP3 OH298630 3.557 10.188 10.073 1.2565 0.1198 0.5732 14019TIP3 H198631 3.640 10.142 10.086 0.8510 -1.3008 -1.4126 14019TIP3 H298632 3.500 10.123 10.031 0.5217 2.2492 -2.0377 14020TIP3 OH298633 0.034 4.345 1.640 0.8562 -0.0869 0.3036 14020TIP3 H198634 -0.043 4.326 1.694 0.2373 -1.4026 -0.9840 14020TIP3 H298635 0.072 4.260 1.620 0.5088 0.2511 -2.0858 14021TIP3 OH298636 3.504 1.519 11.643 -0.3591 -0.7865 -0.1253 14021TIP3 H198637 3.587 1.477 11.622 0.5471 0.4562 0.8775 14021TIP3 H298638 3.524 1.612 11.649 -1.9739 -0.3781 -0.5594 14022TIP3 OH298639 9.778 8.731 3.754 -0.1212 0.3072 -0.7293 14022TIP3 H198640 9.774 8.756 3.662 0.1630 2.2627 -0.2525 14022TIP3 H298641 9.763 8.636 3.754 2.9029 -0.3093 -3.0425 14023TIP3 OH298642 11.306 7.095 1.006 -0.1548 0.5915 -0.4545 14023TIP3 H198643 11.270 7.039 1.074 -0.2288 -1.7655 -2.3210 14023TIP3 H298644 11.233 7.111 0.946 0.5609 0.3123 -1.4282 14024TIP3 OH298645 7.722 2.290 3.296 -0.4669 0.4527 -0.2255 14024TIP3 H198646 7.690 2.228 3.361 0.5109 -0.5321 -0.6401 14024TIP3 H298647 7.753 2.365 3.347 -0.2535 -0.0569 0.4052 14025TIP3 OH298648 5.386 4.574 3.353 0.0396 0.0277 0.1982 14025TIP3 H198649 5.459 4.539 3.404 -0.1337 0.7095 0.9448 14025TIP3 H298650 5.421 4.586 3.265 1.5439 2.3910 1.0140 14026TIP3 OH298651 9.659 9.812 2.346 -0.1469 -0.2157 -0.2783 14026TIP3 H198652 9.651 9.836 2.438 0.7704 -0.5076 -0.1127 14026TIP3 H298653 9.747 9.841 2.321 0.0546 -1.1813 -0.7331 14027TIP3 OH298654 11.757 9.424 10.814 -0.1978 -0.1910 0.0962 14027TIP3 H198655 11.777 9.518 10.814 0.8418 -0.3917 0.7368 14027TIP3 H298656 11.808 9.389 10.888 -1.2884 -1.1168 0.4387 14028TIP3 OH298657 11.367 6.784 8.860 0.5763 -0.1755 0.2611 14028TIP3 H198658 11.428 6.742 8.921 -0.2024 -0.5270 0.8068 14028TIP3 H298659 11.338 6.713 8.802 0.2809 -0.1212 0.3398 14029TIP3 OH298660 7.734 6.264 0.157 0.0422 -0.0708 0.3575 14029TIP3 H198661 7.762 6.338 0.103 1.1644 0.3424 1.4533 14029TIP3 H298662 7.724 6.192 0.095 3.1966 -0.1356 -0.2451 14030TIP3 OH298663 7.832 6.175 12.439 -0.1984 0.2210 0.0237 14030TIP3 H198664 7.845 6.133 12.354 -2.0079 0.6280 -0.4944 14030TIP3 H298665 7.906 6.236 12.448 0.5217 -0.5142 -0.8098 14031TIP3 OH298666 4.955 9.939 12.357 0.5737 0.2277 -0.7879 14031TIP3 H198667 5.008 9.884 12.299 -0.6643 -1.0071 -0.8228 14031TIP3 H298668 4.873 9.952 12.308 1.2950 3.2713 -1.3547 14032TIP3 OH298669 5.818 7.252 9.571 0.1754 0.2041 0.3554 14032TIP3 H198670 5.724 7.250 9.590 0.0589 0.2270 -0.2119 14032TIP3 H298671 5.829 7.326 9.511 0.5387 0.1247 0.3219 14033TIP3 OH298672 10.486 6.100 4.061 -0.6611 0.2057 -0.3698 14033TIP3 H198673 10.462 6.008 4.068 -0.6732 0.2572 0.2748 14033TIP3 H298674 10.406 6.143 4.030 -0.3968 -0.1240 -1.5606 14034TIP3 OH298675 10.227 0.391 3.264 0.2318 0.2688 0.1066 14034TIP3 H198676 10.150 0.356 3.220 0.6856 0.8636 -1.2372 14034TIP3 H298677 10.268 0.315 3.305 -0.2418 -0.3131 -0.4749 14035TIP3 OH298678 2.863 1.903 1.468 0.3092 0.0037 -0.0662 14035TIP3 H198679 2.927 1.945 1.410 0.1531 -1.5381 -1.4215 14035TIP3 H298680 2.873 1.810 1.451 -1.4812 -0.3421 0.5885 14036TIP3 OH298681 10.275 8.288 2.053 -0.3980 0.4785 0.5761 14036TIP3 H198682 10.286 8.329 2.139 -2.0489 -0.1704 1.1313 14036TIP3 H298683 10.186 8.311 2.026 -0.3104 -0.2813 -0.4485 14037TIP3 OH298684 4.301 0.639 9.371 0.7988 -0.6330 0.2010 14037TIP3 H198685 4.231 0.670 9.429 0.9912 -0.7949 0.5249 14037TIP3 H298686 4.372 0.703 9.381 1.0178 -0.9220 0.5154 14038TIP3 OH298687 2.181 2.171 4.269 -0.1204 -0.2022 0.8655 14038TIP3 H198688 2.259 2.226 4.262 -0.6287 0.6543 1.6249 14038TIP3 H298689 2.128 2.215 4.335 -0.2227 -2.0270 2.0524 14039TIP3 OH298690 10.143 1.684 11.394 -0.3545 0.2359 0.0891 14039TIP3 H198691 10.211 1.697 11.328 -0.5701 1.8958 0.1624 14039TIP3 H298692 10.138 1.768 11.441 -1.4809 -0.3111 1.0083 14040TIP3 OH298693 6.159 9.644 0.782 0.1094 0.4253 0.0519 14040TIP3 H198694 6.255 9.642 0.777 0.1435 -1.2524 0.5021 14040TIP3 H298695 6.132 9.560 0.744 -1.2278 1.1395 -0.6324 14041TIP3 OH298696 10.893 11.793 8.868 -0.1656 0.3968 -1.0569 14041TIP3 H198697 10.985 11.820 8.863 -0.2099 0.5690 -0.9287 14041TIP3 H298698 10.844 11.875 8.857 -0.3061 0.2820 -1.2910 14042TIP3 OH298699 3.876 8.454 2.437 -0.0540 0.1125 0.0568 14042TIP3 H198700 3.865 8.453 2.342 -1.4796 -0.5787 0.2162 14042TIP3 H298701 3.934 8.380 2.455 -1.7906 -1.3459 -0.0779 14043TIP3 OH298702 8.238 3.429 12.098 0.3868 0.2081 0.1960 14043TIP3 H198703 8.302 3.359 12.111 -2.2824 -2.0642 2.4470 14043TIP3 H298704 8.273 3.504 12.147 1.9456 -0.4586 0.1528 14044TIP3 OH298705 10.790 1.484 8.685 0.4035 -0.5653 -0.3552 14044TIP3 H198706 10.724 1.547 8.657 0.5467 -0.2754 -0.0475 14044TIP3 H298707 10.828 1.451 8.604 -0.7840 -1.4629 -0.5913 14045TIP3 OH298708 5.080 1.411 8.865 -0.0693 0.3556 -0.2440 14045TIP3 H198709 5.169 1.439 8.884 0.0875 -0.0861 -0.3124 14045TIP3 H298710 5.083 1.316 8.871 -0.4750 0.3229 -0.5094 14046TIP3 OH298711 0.875 4.519 10.187 -0.5270 0.0692 -1.1262 14046TIP3 H198712 0.812 4.447 10.176 0.1135 -0.8274 0.7343 14046TIP3 H298713 0.959 4.476 10.197 -0.4314 0.7843 2.8099 14047TIP3 OH298714 0.487 10.127 12.388 0.0873 -0.5014 -0.1102 14047TIP3 H198715 0.547 10.183 12.438 -1.1125 0.1968 0.6154 14047TIP3 H298716 0.407 10.179 12.381 -1.0495 -2.0947 0.5233 14048TIP3 OH298717 4.030 8.951 3.097 0.0261 -0.2460 0.6075 14048TIP3 H198718 3.974 8.945 3.019 1.8277 -2.1242 -0.6580 14048TIP3 H298719 3.970 8.938 3.170 -1.3313 -1.3750 -0.6394 14049TIP3 OH298720 4.440 8.766 3.714 -0.0747 -0.3190 0.0908 14049TIP3 H198721 4.347 8.744 3.719 -0.2695 -0.1031 -1.7185 14049TIP3 H298722 4.452 8.833 3.781 -1.2542 -0.2657 0.2764 14050TIP3 OH298723 7.123 10.975 11.198 0.1151 -0.6609 -0.4684 14050TIP3 H198724 7.199 10.917 11.194 0.9613 0.3909 -0.0777 14050TIP3 H298725 7.064 10.932 11.260 0.7140 -1.1187 -0.2012 14051TIP3 OH298726 7.712 6.384 9.698 -0.1254 0.2312 0.5979 14051TIP3 H198727 7.779 6.317 9.713 -1.6445 -0.9347 2.6927 14051TIP3 H298728 7.630 6.344 9.728 -1.8496 1.5434 -1.9870 14052TIP3 OH298729 8.223 7.178 4.168 -0.0295 -0.1825 0.0537 14052TIP3 H198730 8.268 7.181 4.252 -1.2475 2.7840 0.7304 14052TIP3 H298731 8.191 7.088 4.161 -0.5413 -0.3448 3.1458 14053TIP3 OH298732 1.365 2.736 1.627 0.2378 -0.4931 0.3394 14053TIP3 H198733 1.273 2.761 1.638 0.3610 -0.2242 0.7724 14053TIP3 H298734 1.387 2.689 1.707 0.9754 0.9723 1.0192 14054TIP3 OH298735 2.740 8.720 9.902 0.3585 0.0186 0.0345 14054TIP3 H198736 2.731 8.656 9.831 -1.6954 0.8740 -0.5639 14054TIP3 H298737 2.784 8.672 9.972 0.4913 -1.4998 -1.0250 14055TIP3 OH298738 0.821 9.436 10.992 -0.5073 -0.0590 -0.4686 14055TIP3 H198739 0.784 9.348 10.979 -0.4901 -0.1171 -0.1460 14055TIP3 H298740 0.873 9.428 11.072 0.0706 0.0653 -0.8255 14056TIP3 OH298741 7.639 6.941 8.759 -0.4114 0.0717 -0.8682 14056TIP3 H198742 7.709 7.001 8.786 0.7239 -0.7971 -1.7723 14056TIP3 H298743 7.673 6.900 8.680 -1.0333 -1.9693 -0.1197 14057TIP3 OH298744 7.433 3.239 8.376 0.1889 0.2886 -0.7716 14057TIP3 H198745 7.414 3.260 8.284 -2.7525 0.2731 -0.2797 14057TIP3 H298746 7.498 3.169 8.372 -0.0532 0.1152 -2.8633 14058TIP3 OH298747 2.134 9.864 3.616 0.1712 0.4125 -0.4005 14058TIP3 H198748 2.048 9.899 3.641 -0.6052 -1.4659 -0.2846 14058TIP3 H298749 2.181 9.940 3.581 -1.6218 1.4481 -0.7192 14059TIP3 OH298750 0.544 7.055 9.951 0.2894 -0.0902 0.2175 14059TIP3 H198751 0.608 7.096 10.010 2.1220 -0.5102 -1.3866 14059TIP3 H298752 0.502 7.128 9.906 1.8919 0.1615 -0.9545 14060TIP3 OH298753 7.156 11.115 3.649 -0.2524 -0.4061 0.0669 14060TIP3 H198754 7.184 11.034 3.607 -1.1343 0.6098 -2.7476 14060TIP3 H298755 7.227 11.177 3.632 -0.0729 -0.2802 1.2189 14061TIP3 OH298756 1.306 3.158 0.663 0.1981 -0.0665 -0.6407 14061TIP3 H198757 1.303 3.160 0.759 0.1543 -0.5211 -0.6302 14061TIP3 H298758 1.305 3.065 0.641 -1.6306 0.0208 -1.1284 14062TIP3 OH298759 3.938 4.947 11.228 0.3890 -0.1674 -0.0637 14062TIP3 H198760 3.940 5.037 11.258 1.2148 -0.3280 0.4072 14062TIP3 H298761 3.908 4.952 11.137 1.8081 0.7336 -0.5152 14063TIP3 OH298762 6.415 6.910 0.293 -0.1987 0.4564 0.0848 14063TIP3 H198763 6.353 6.934 0.362 -1.1916 -0.1734 -0.5721 14063TIP3 H298764 6.399 6.817 0.277 0.6692 0.3669 -0.3537 14064TIP3 OH298765 11.091 11.396 3.840 -0.0700 0.2450 -1.0643 14064TIP3 H198766 11.069 11.349 3.921 0.9688 -0.6718 -1.2833 14064TIP3 H298767 11.014 11.449 3.821 0.4247 2.1288 1.6574 14065TIP3 OH298768 7.782 4.171 2.022 -0.5807 0.6056 0.0651 14065TIP3 H198769 7.861 4.199 2.067 -0.5906 0.3315 0.2602 14065TIP3 H298770 7.711 4.199 2.079 -0.5851 0.0746 0.3338 14066TIP3 OH298771 2.526 11.770 12.718 0.1282 0.2277 0.8134 14066TIP3 H198772 2.522 11.863 12.698 -0.0888 -0.1015 -0.8243 14066TIP3 H298773 2.586 11.734 12.653 -2.1237 -1.2238 -0.5902 14067TIP3 OH298774 1.457 7.271 3.437 -0.2228 -0.3699 0.1122 14067TIP3 H198775 1.496 7.359 3.443 0.4573 -0.5312 -1.5262 14067TIP3 H298776 1.369 7.282 3.473 -0.6523 1.3489 -1.2885 14068TIP3 OH298777 2.930 5.634 4.550 -0.3592 -0.5494 -0.4801 14068TIP3 H198778 2.847 5.655 4.591 -0.1597 0.0401 -0.3775 14068TIP3 H298779 2.969 5.718 4.528 -0.5618 -0.8347 -2.0981 14069TIP3 OH298780 9.839 7.474 11.292 -0.7021 -0.3336 0.6518 14069TIP3 H198781 9.807 7.459 11.381 -1.3128 -1.1233 0.3065 14069TIP3 H298782 9.764 7.511 11.246 -0.7948 -1.1304 0.1391 14070TIP3 OH298783 8.172 7.147 10.143 -0.4281 -0.0028 -0.1556 14070TIP3 H198784 8.128 7.080 10.090 -1.1617 -1.5541 2.2660 14070TIP3 H298785 8.264 7.120 10.144 -0.4153 0.0214 -0.6081 14071TIP3 OH298786 8.960 7.973 1.526 0.1047 0.4459 -0.3891 14071TIP3 H198787 9.055 7.982 1.529 0.1597 -0.0917 -0.4215 14071TIP3 H298788 8.945 7.892 1.478 -0.3952 0.9677 -1.1333 14072TIP3 OH298789 0.989 5.500 11.474 -0.0427 -0.0633 0.5722 14072TIP3 H198790 0.948 5.493 11.388 -1.2728 0.0922 1.1230 14072TIP3 H298791 0.978 5.593 11.498 -0.5066 -0.2872 1.2611 14073TIP3 OH298792 1.956 2.256 12.962 -0.5768 0.0227 -0.1329 14073TIP3 H198793 1.863 2.276 12.951 -0.9383 -1.3622 0.1871 14073TIP3 H298794 2.001 2.334 12.930 -1.8525 0.9499 0.2220 14074TIP3 OH298795 11.212 8.454 4.661 0.2246 -0.3481 0.6191 14074TIP3 H198796 11.269 8.420 4.730 0.6024 -0.9571 0.0127 14074TIP3 H298797 11.124 8.448 4.697 0.4217 -0.6309 1.0602 14075TIP3 OH298798 9.561 7.185 10.987 0.4841 -0.0941 0.2200 14075TIP3 H198799 9.641 7.140 10.960 1.4616 1.8016 -0.2034 14075TIP3 H298800 9.538 7.241 10.913 -1.4021 -0.7671 0.2445 14076TIP3 OH298801 3.901 9.933 11.197 0.1384 0.2306 0.0494 14076TIP3 H198802 3.832 9.899 11.255 1.1900 -1.4315 0.4020 14076TIP3 H298803 3.963 9.975 11.256 1.6826 -2.2659 0.3663 14077TIP3 OH298804 0.343 8.367 3.625 -0.3257 0.0721 -0.5573 14077TIP3 H198805 0.400 8.321 3.563 0.3640 0.4974 -0.2472 14077TIP3 H298806 0.400 8.386 3.700 -0.9430 0.2811 -0.1364 14078TIP3 OH298807 8.506 11.425 8.445 -0.5256 -0.1520 0.0499 14078TIP3 H198808 8.506 11.422 8.349 1.2934 -1.3012 0.0268 14078TIP3 H298809 8.421 11.389 8.469 0.5749 -4.2718 -1.2086 14079TIP3 OH298810 3.454 7.628 1.751 -0.0013 0.5659 -0.2240 14079TIP3 H198811 3.415 7.540 1.757 -0.5459 0.8364 0.2794 14079TIP3 H298812 3.515 7.632 1.825 0.5453 0.3641 -0.6561 14080TIP3 OH298813 11.656 2.486 0.442 0.0396 -0.3280 -0.2964 14080TIP3 H198814 11.744 2.504 0.476 1.0914 -1.2809 -2.3573 14080TIP3 H298815 11.625 2.571 0.410 0.3686 -0.0614 0.0809 14081TIP3 OH298816 4.948 8.095 2.765 0.0196 0.0530 -0.9279 14081TIP3 H198817 4.914 8.136 2.844 -1.8776 -1.2964 -0.9565 14081TIP3 H298818 4.941 8.164 2.698 -1.2862 0.3124 -0.5662 14082TIP3 OH298819 1.003 1.658 12.752 0.1465 0.1245 -0.0135 14082TIP3 H198820 1.098 1.651 12.742 0.1826 1.0485 -0.3367 14082TIP3 H298821 0.991 1.706 12.834 -0.0775 -1.3074 0.8364 14083TIP3 OH298822 11.529 10.053 10.651 0.5604 -0.2340 -0.0411 14083TIP3 H198823 11.573 10.003 10.720 1.8979 1.0911 0.1039 14083TIP3 H298824 11.581 10.132 10.641 -0.5424 0.3627 -1.4562 14084TIP3 OH298825 6.915 11.695 8.554 -0.4557 0.1789 0.2843 14084TIP3 H198826 6.878 11.744 8.480 -0.5155 1.9585 1.4500 14084TIP3 H298827 6.887 11.604 8.538 0.8133 0.1864 -2.6686 14085TIP3 OH298828 8.546 9.671 9.363 -0.0119 0.4992 -0.3468 14085TIP3 H198829 8.587 9.609 9.423 -1.5271 -0.5632 -0.3411 14085TIP3 H298830 8.615 9.733 9.341 0.5040 1.2622 2.8707 14086TIP3 OH298831 3.674 4.378 4.550 -0.1151 0.2047 -0.4892 14086TIP3 H198832 3.607 4.446 4.551 -1.4681 -1.0293 1.8437 14086TIP3 H298833 3.740 4.409 4.489 -1.5708 2.7108 -0.8835 14087TIP3 OH298834 2.021 8.409 3.730 1.1308 -0.0461 0.1012 14087TIP3 H198835 2.065 8.329 3.701 2.4912 -0.4110 2.8554 14087TIP3 H298836 2.089 8.477 3.724 0.8999 0.2394 0.6510 14088TIP3 OH298837 5.113 4.193 8.857 0.0477 0.3579 0.4617 14088TIP3 H198838 5.184 4.214 8.797 -0.5029 -1.3866 -0.8837 14088TIP3 H298839 5.061 4.273 8.862 2.0771 1.6854 1.5235 14089TIP3 OH298840 2.410 5.139 4.018 0.4413 0.4737 -0.3563 14089TIP3 H198841 2.450 5.095 4.093 0.1658 -0.1289 -0.5534 14089TIP3 H298842 2.348 5.074 3.983 -0.3950 1.2302 -0.3065 14090TIP3 OH298843 9.950 6.662 4.059 0.2546 0.2514 -0.1372 14090TIP3 H198844 9.857 6.644 4.046 0.3327 -1.1982 1.0092 14090TIP3 H298845 9.993 6.577 4.044 1.5456 1.1283 -1.7491 14091TIP3 OH298846 1.712 3.372 3.005 -0.2375 -0.4847 -0.6363 14091TIP3 H198847 1.679 3.286 3.029 -1.4657 -0.4541 -2.0369 14091TIP3 H298848 1.777 3.355 2.937 -0.3413 -0.3179 -0.7787 14092TIP3 OH298849 4.027 1.278 7.861 0.1798 -0.3172 -0.1092 14092TIP3 H198850 4.105 1.329 7.885 -0.7402 0.6168 1.0112 14092TIP3 H298851 4.012 1.300 7.769 0.8105 0.0639 -0.1315 14093TIP3 OH298852 3.126 0.218 3.341 0.1559 0.6574 -0.0973 14093TIP3 H198853 3.146 0.312 3.343 2.0128 0.2933 1.2236 14093TIP3 H298854 3.156 0.189 3.255 0.1809 1.1463 -0.2591 14094TIP3 OH298855 11.149 2.425 8.933 0.3710 -0.5228 0.1819 14094TIP3 H198856 11.073 2.383 8.892 -0.7801 2.1399 -0.6389 14094TIP3 H298857 11.196 2.466 8.861 0.8740 0.4188 1.0142 14095TIP3 OH298858 11.021 1.632 12.986 -0.7732 0.1816 -0.4000 14095TIP3 H198859 11.006 1.551 12.937 -3.6098 0.6900 -0.5495 14095TIP3 H298860 10.948 1.637 13.047 0.6766 1.4418 1.3501 14096TIP3 OH298861 0.189 10.736 3.774 -0.0930 0.5441 0.2161 14096TIP3 H198862 0.168 10.643 3.775 0.6747 0.2801 -2.0204 14096TIP3 H298863 0.211 10.757 3.865 -0.4238 -1.4069 0.7884 14097TIP3 OH298864 7.844 1.528 2.310 -0.3370 -0.0747 0.6275 14097TIP3 H198865 7.918 1.570 2.353 0.5198 -0.4103 -0.4732 14097TIP3 H298866 7.883 1.457 2.258 -1.1404 1.1251 -1.7408 14098TIP3 OH298867 9.080 1.346 8.552 -0.4518 0.0784 0.1640 14098TIP3 H198868 9.093 1.290 8.476 1.0407 -0.7630 0.9961 14098TIP3 H298869 9.100 1.434 8.520 4.8826 -0.6835 0.4729 14099TIP3 OH298870 2.908 9.607 10.604 -0.2252 0.1901 -0.5440 14099TIP3 H198871 2.905 9.703 10.600 -1.5245 0.2092 0.2641 14099TIP3 H298872 2.981 9.583 10.547 1.6708 1.7826 1.0247 14100TIP3 OH298873 11.223 8.432 10.083 0.1876 0.3984 0.4083 14100TIP3 H198874 11.290 8.469 10.140 0.2547 1.7622 -0.5141 14100TIP3 H298875 11.150 8.495 10.089 0.4836 1.0001 -1.5667 14101TIP3 OH298876 3.281 10.010 11.029 -0.2728 -0.3106 0.1795 14101TIP3 H198877 3.322 9.929 10.999 1.0931 0.3989 0.0368 14101TIP3 H298878 3.240 10.046 10.950 -1.9767 -1.4518 0.5014 14102TIP3 OH298879 11.468 6.100 0.816 0.6112 -0.4190 -0.0197 14102TIP3 H198880 11.404 6.171 0.817 0.4000 -0.6039 -0.2104 14102TIP3 H298881 11.553 6.143 0.815 0.4802 -0.1558 -1.3350 14103TIP3 OH298882 4.030 1.456 3.314 0.0209 -0.3979 0.5685 14103TIP3 H198883 4.002 1.478 3.226 -2.1947 -1.1629 1.0321 14103TIP3 H298884 4.082 1.376 3.304 1.0748 0.3495 -0.1670 14104TIP3 OH298885 10.110 2.950 11.261 -0.6180 -0.0837 0.2515 14104TIP3 H198886 10.158 2.867 11.255 0.6741 0.6577 0.0456 14104TIP3 H298887 10.056 2.951 11.182 1.0730 0.2800 -0.9564 14105TIP3 OH298888 0.265 7.259 2.634 0.2869 0.2964 -0.2758 14105TIP3 H198889 0.340 7.298 2.679 0.3219 1.4008 -1.2430 14105TIP3 H298890 0.248 7.317 2.560 -1.1553 -0.2672 -0.4264 14106TIP3 OH298891 4.497 9.321 10.921 -0.1742 -0.4786 0.0225 14106TIP3 H198892 4.417 9.295 10.967 0.5801 0.6996 2.1170 14106TIP3 H298893 4.547 9.371 10.985 0.5132 2.2018 -2.4030 14107TIP3 OH298894 9.212 5.085 11.859 0.6236 0.2534 -0.1880 14107TIP3 H198895 9.143 5.042 11.809 0.4938 0.7129 -0.4140 14107TIP3 H298896 9.292 5.039 11.836 0.7583 1.2145 -1.7666 14108TIP3 OH298897 8.970 0.683 12.448 0.4124 0.1546 -0.0379 14108TIP3 H198898 9.024 0.722 12.517 -0.7449 0.6984 0.6123 14108TIP3 H298899 8.880 0.703 12.475 -0.1198 -0.7841 -1.0313 14109TIP3 OH298900 7.868 10.207 10.408 -0.2177 0.3298 -0.2518 14109TIP3 H198901 7.780 10.217 10.372 -0.3396 0.1840 -0.0049 14109TIP3 H298902 7.856 10.147 10.482 -0.3858 2.4717 1.5429 14110TIP3 OH298903 1.530 9.034 11.601 0.1752 -0.5363 -0.6440 14110TIP3 H198904 1.562 9.055 11.513 1.6904 0.0567 0.0070 14110TIP3 H298905 1.584 8.959 11.627 0.6570 0.1123 0.2664 14111TIP3 OH298906 5.489 2.556 10.879 0.3714 0.0245 -0.3121 14111TIP3 H198907 5.534 2.553 10.794 1.7232 -1.8435 0.4178 14111TIP3 H298908 5.418 2.493 10.871 1.2944 -1.1254 0.3415 14112TIP3 OH298909 11.293 7.779 8.726 0.1769 -0.6712 0.2794 14112TIP3 H198910 11.241 7.819 8.656 1.8056 0.4372 -0.3612 14112TIP3 H298911 11.333 7.854 8.771 1.9036 -1.4840 0.1665 14113TIP3 OH298912 5.402 7.396 11.566 0.1659 0.1750 0.1487 14113TIP3 H198913 5.488 7.434 11.586 0.4487 -0.3820 -0.0090 14113TIP3 H298914 5.353 7.468 11.527 -0.0126 0.9846 1.7556 14114TIP3 OH298915 6.770 10.515 10.748 0.0407 -0.2996 -1.0768 14114TIP3 H198916 6.741 10.536 10.659 -0.6139 3.0726 -0.2018 14114TIP3 H298917 6.864 10.535 10.747 -0.1123 0.4603 -0.8511 14115TIP3 OH298918 7.431 4.781 0.459 0.0388 0.5109 -0.3463 14115TIP3 H198919 7.489 4.756 0.530 0.0760 1.0549 -0.1853 14115TIP3 H298920 7.482 4.765 0.379 0.1212 0.2358 -0.2378 14116TIP3 OH298921 9.686 9.270 10.426 -0.1927 -0.6746 1.0847 14116TIP3 H198922 9.742 9.235 10.356 0.7321 -0.2894 1.6169 14116TIP3 H298923 9.724 9.355 10.446 -1.4195 -0.0730 0.9609 14117TIP3 OH298924 4.253 11.861 10.979 -0.1669 -0.5845 0.4461 14117TIP3 H198925 4.245 11.835 11.071 0.5262 1.1489 1.0219 14117TIP3 H298926 4.183 11.925 10.966 -0.1611 -0.7017 -0.2066 14118TIP3 OH298927 8.806 9.806 9.566 -0.6086 0.4204 -0.3217 14118TIP3 H198928 8.768 9.801 9.653 1.1810 1.5676 0.5794 14118TIP3 H298929 8.771 9.887 9.528 0.0899 0.9517 0.1255 14119TIP3 OH298930 3.925 3.502 3.685 -0.0086 0.1099 0.9640 14119TIP3 H198931 3.829 3.507 3.685 -0.0102 1.1346 -0.9988 14119TIP3 H298932 3.945 3.430 3.745 -2.0217 -0.4561 1.0491 14120TIP3 OH298933 9.442 6.538 1.565 0.3200 -0.1090 0.1100 14120TIP3 H198934 9.460 6.607 1.628 -0.9850 -0.7334 1.2197 14120TIP3 H298935 9.472 6.458 1.608 -1.1766 -0.6255 0.2409 14121TIP3 OH298936 9.854 2.035 3.887 -0.5828 -0.4311 -0.0094 14121TIP3 H198937 9.805 2.082 3.819 1.3341 0.9815 -0.4838 14121TIP3 H298938 9.941 2.024 3.851 0.1632 -0.6993 1.7678 14122TIP3 OH298939 2.810 2.174 1.228 -0.2676 0.4926 0.0038 14122TIP3 H198940 2.760 2.179 1.310 -0.0710 1.3063 0.0840 14122TIP3 H298941 2.743 2.166 1.160 -0.4380 -0.0585 0.2273 14123TIP3 OH298942 3.310 0.653 12.673 -0.8888 -0.1788 -0.0394 14123TIP3 H198943 3.325 0.649 12.579 0.6439 3.0370 -0.0533 14123TIP3 H298944 3.379 0.598 12.711 0.7831 1.3366 -0.7469 14124TIP3 OH298945 3.891 1.420 0.148 -0.1275 -0.0292 0.2768 14124TIP3 H198946 3.849 1.450 0.068 -1.9382 -2.0169 0.3857 14124TIP3 H298947 3.876 1.490 0.211 2.3056 2.0884 -1.2833 14125TIP3 OH298948 1.468 0.017 9.134 -0.2252 -0.0461 -0.1431 14125TIP3 H198949 1.384 0.029 9.179 -0.6495 -0.9675 -0.6818 14125TIP3 H298950 1.445 -0.021 9.049 0.7899 -1.1467 0.0533 14126TIP3 OH298951 4.778 0.513 3.623 0.0222 -0.1418 0.2141 14126TIP3 H198952 4.826 0.460 3.560 -0.4611 -1.6940 1.0896 14126TIP3 H298953 4.689 0.516 3.588 0.0822 0.2408 0.0886 14127TIP3 OH298954 9.207 9.391 10.018 -0.5074 0.1183 -1.0090 14127TIP3 H198955 9.123 9.356 10.049 -0.0597 -0.4117 -0.3450 14127TIP3 H298956 9.267 9.315 10.021 0.1765 0.6555 -0.7554 14128TIP3 OH298957 5.632 7.889 8.495 0.1130 -0.0110 0.1843 14128TIP3 H198958 5.578 7.812 8.480 -0.5569 0.4633 0.0638 14128TIP3 H298959 5.655 7.919 8.407 0.8497 -0.3951 0.2424 14129TIP3 OH298960 5.386 0.220 1.033 0.2507 -0.8064 -0.3506 14129TIP3 H198961 5.424 0.156 0.974 -0.9225 -1.6169 -0.2609 14129TIP3 H298962 5.340 0.282 0.976 1.6734 0.2019 -0.4625 14130TIP3 OH298963 8.291 4.183 0.294 0.6755 0.2893 -0.6543 14130TIP3 H198964 8.252 4.270 0.291 1.9511 0.8787 -1.3392 14130TIP3 H298965 8.375 4.196 0.339 0.6727 -0.6805 -0.3458 14131TIP3 OH298966 10.429 11.618 2.485 0.2145 -0.4663 -0.6170 14131TIP3 H198967 10.499 11.554 2.478 1.2433 0.4944 0.5946 14131TIP3 H298968 10.399 11.631 2.395 2.3806 -0.0284 -1.3110 14132TIP3 OH298969 4.075 8.537 0.922 -0.3066 0.2592 -0.4575 14132TIP3 H198970 4.095 8.560 0.831 -3.5607 0.7883 -1.1375 14132TIP3 H298971 4.022 8.609 0.954 -0.8134 -0.8226 1.2440 14133TIP3 OH298972 3.743 4.565 12.585 0.0193 0.4069 0.1228 14133TIP3 H198973 3.714 4.547 12.674 -0.1753 -0.6679 -0.1412 14133TIP3 H298974 3.814 4.628 12.595 -0.5657 0.9518 0.9710 14134TIP3 OH298975 3.687 5.755 3.548 0.0075 -0.2503 0.0146 14134TIP3 H198976 3.747 5.696 3.504 -0.6112 -0.3269 -0.7360 14134TIP3 H298977 3.744 5.818 3.593 0.6703 -1.2894 0.6803 14135TIP3 OH298978 4.287 9.571 3.858 -0.3603 -0.3467 0.1778 14135TIP3 H198979 4.349 9.626 3.811 -0.2332 0.7696 1.5846 14135TIP3 H298980 4.247 9.516 3.791 -0.0017 0.9974 -1.1659 14136TIP3 OH298981 10.455 6.139 0.206 0.6887 0.4308 -0.9956 14136TIP3 H198982 10.390 6.183 0.261 0.9662 -0.6065 0.2158 14136TIP3 H298983 10.430 6.046 0.209 0.6935 0.3472 -2.6823 14137TIP3 OH298984 11.503 10.266 8.736 -0.4601 -0.1506 -0.1445 14137TIP3 H198985 11.498 10.357 8.705 2.1323 -0.8788 -3.2641 14137TIP3 H298986 11.451 10.217 8.673 1.0892 -1.1773 -0.6824 14138TIP3 OH298987 6.802 3.455 12.982 -0.7291 -0.5644 0.2031 14138TIP3 H198988 6.842 3.540 12.965 2.3465 -1.6744 1.2145 14138TIP3 H298989 6.787 3.454 13.076 -2.6130 -0.4445 -0.0679 14139TIP3 OH298990 9.392 6.580 11.266 0.2483 0.6404 -0.0644 14139TIP3 H198991 9.383 6.671 11.296 0.7151 -0.2532 3.1338 14139TIP3 H298992 9.313 6.537 11.298 1.5233 -0.7423 1.3306 14140TIP3 OH298993 8.622 9.151 8.690 0.3716 0.4694 0.0784 14140TIP3 H198994 8.689 9.218 8.678 0.1137 0.4869 -1.4726 14140TIP3 H298995 8.646 9.081 8.629 -0.5483 0.1153 0.1013 14141TIP3 OH298996 9.640 8.929 12.747 -0.3620 0.1758 -0.5554 14141TIP3 H198997 9.731 8.955 12.731 -0.5050 -0.2071 -2.1406 14141TIP3 H298998 9.641 8.891 12.835 1.3265 -1.1537 -1.0986 14142TIP3 OH298999 7.531 4.872 2.927 -0.4340 0.8058 0.5809 14142TIP3 H199000 7.446 4.863 2.884 -0.5052 2.3817 0.3242 14142TIP3 H299001 7.584 4.922 2.864 0.0439 1.5333 1.5367 14143TIP3 OH299002 7.133 2.279 10.554 0.3478 0.1783 0.0850 14143TIP3 H199003 7.196 2.208 10.565 0.0946 -0.0032 0.3743 14143TIP3 H299004 7.083 2.254 10.475 -0.2481 -0.3587 0.6194 14144TIP3 OH299005 1.742 3.548 3.749 -0.4648 -0.1681 -0.0101 14144TIP3 H199006 1.748 3.586 3.836 -1.3786 0.8661 -0.3701 14144TIP3 H299007 1.831 3.517 3.730 -0.2495 -0.3558 1.2504 14145TIP3 OH299008 10.344 7.938 1.548 0.0978 0.5960 0.2373 14145TIP3 H199009 10.322 7.945 1.455 2.3697 1.3216 -0.3082 14145TIP3 H299010 10.396 8.016 1.566 0.8431 -0.2221 1.7863 14146TIP3 OH299011 4.691 4.994 2.139 -0.3571 0.5723 -0.0998 14146TIP3 H199012 4.748 5.042 2.079 1.2579 -0.2060 0.7351 14146TIP3 H299013 4.615 4.969 2.086 0.1460 1.5010 -1.2977 14147TIP3 OH299014 4.115 8.940 8.495 -0.2619 -0.2016 0.0515 14147TIP3 H199015 4.209 8.941 8.507 -0.4154 -2.0786 1.9665 14147TIP3 H299016 4.101 8.887 8.416 0.2696 0.9528 -0.8520 14148TIP3 OH299017 10.595 2.139 4.431 0.1668 -0.3370 -0.1193 14148TIP3 H199018 10.507 2.137 4.394 0.2725 -1.5502 -0.3259 14148TIP3 H299019 10.638 2.212 4.387 -0.9264 0.6758 0.4421 14149TIP3 OH299020 6.665 10.081 11.087 0.5962 0.3208 -0.0126 14149TIP3 H199021 6.618 10.018 11.033 -0.2308 1.2607 -0.4232 14149TIP3 H299022 6.667 10.040 11.174 -3.7974 1.4451 0.8973 14150TIP3 OH299023 4.422 6.509 11.540 0.0817 -0.2567 -0.4095 14150TIP3 H199024 4.469 6.451 11.480 -2.0001 -1.4862 -0.9447 14150TIP3 H299025 4.441 6.597 11.508 -0.0265 -0.8370 -2.1479 14151TIP3 OH299026 0.242 1.801 9.433 0.3142 0.0493 -0.5926 14151TIP3 H199027 0.206 1.886 9.406 1.7460 1.0270 0.4320 14151TIP3 H299028 0.167 1.752 9.465 -0.3193 1.5596 0.3384 14152TIP3 OH299029 2.586 7.812 12.235 0.2827 -0.3389 0.0491 14152TIP3 H199030 2.502 7.854 12.221 0.0226 -0.4400 1.2158 14152TIP3 H299031 2.651 7.882 12.225 0.1405 -0.3899 -1.5172 14153TIP3 OH299032 4.223 1.263 8.434 0.4351 0.3728 -0.2298 14153TIP3 H199033 4.187 1.176 8.417 -1.0741 0.4965 1.8713 14153TIP3 H299034 4.179 1.320 8.370 -0.7388 0.0045 0.2162 14154TIP3 OH299035 11.164 1.866 4.021 -0.5821 -0.3331 -1.1152 14154TIP3 H199036 11.079 1.872 3.978 -2.0383 1.1381 1.7046 14154TIP3 H299037 11.169 1.775 4.051 -1.7026 -0.1481 -0.3212 14155TIP3 OH299038 8.076 1.134 1.116 -0.2865 -0.3871 -0.3514 14155TIP3 H199039 8.012 1.113 1.184 0.1739 -0.5037 0.0558 14155TIP3 H299040 8.144 1.183 1.162 0.6174 -1.4897 -0.4796 14156TIP3 OH299041 6.990 11.275 12.362 0.9710 -0.1242 0.2611 14156TIP3 H199042 7.014 11.359 12.401 2.1769 0.2056 -1.1144 14156TIP3 H299043 7.057 11.258 12.295 1.1447 -2.5137 0.9338 14157TIP3 OH299044 7.092 7.051 3.173 0.6522 0.0550 -0.2253 14157TIP3 H199045 7.018 7.108 3.152 0.3257 -0.6244 -0.9815 14157TIP3 H299046 7.054 6.964 3.180 1.2764 -0.2005 0.0525 14158TIP3 OH299047 5.051 9.072 8.356 -0.8113 -0.4765 0.7837 14158TIP3 H199048 5.008 9.048 8.438 -1.2878 0.6319 0.8736 14158TIP3 H299049 4.980 9.100 8.298 -0.3540 -0.0049 0.4340 14159TIP3 OH299050 11.187 11.176 9.488 0.4253 0.1163 0.0804 14159TIP3 H199051 11.109 11.230 9.480 0.4496 0.1553 0.1031 14159TIP3 H299052 11.210 11.153 9.398 0.0948 -0.3179 0.1012 14160TIP3 OH299053 10.139 9.564 0.096 0.6951 -0.0242 0.0586 14160TIP3 H199054 10.216 9.621 0.098 0.2108 0.7031 -0.9206 14160TIP3 H299055 10.068 9.619 0.130 0.7025 -0.9001 1.5949 14161TIP3 OH299056 2.771 6.681 2.904 0.6593 0.1536 0.5347 14161TIP3 H199057 2.686 6.648 2.932 1.0880 -0.3530 1.2506 14161TIP3 H299058 2.751 6.739 2.830 -0.1232 -1.5051 -0.6097 14162TIP3 OH299059 5.017 10.085 2.940 -0.2943 0.5299 -0.1434 14162TIP3 H199060 4.987 10.172 2.967 -0.0938 0.3962 0.5310 14162TIP3 H299061 5.049 10.098 2.851 0.4089 1.3097 0.2068 14163TIP3 OH299062 0.072 6.925 0.616 0.0854 0.2915 0.3718 14163TIP3 H199063 0.135 6.912 0.687 -0.5968 0.5885 1.0483 14163TIP3 H299064 0.080 6.847 0.561 -0.3572 -0.6054 1.5496 14164TIP3 OH299065 11.817 3.985 1.901 -0.3036 0.0366 0.0243 14164TIP3 H199066 11.803 4.046 1.829 -0.4984 1.6627 1.3604 14164TIP3 H299067 11.796 3.899 1.865 -2.4533 1.0205 -1.2982 14165TIP3 OH299068 9.389 6.224 2.679 -0.2166 0.2591 0.1374 14165TIP3 H199069 9.439 6.241 2.758 0.7116 -0.3600 -0.2957 14165TIP3 H299070 9.403 6.302 2.625 -1.2126 0.8764 0.7449 14166TIP3 OH299071 4.981 5.642 9.538 -0.1584 -0.4568 -0.0489 14166TIP3 H199072 4.962 5.654 9.631 -0.2949 1.2550 -0.2682 14166TIP3 H299073 4.895 5.629 9.497 -0.2095 -0.0585 -0.0743 14167TIP3 OH299074 10.745 9.758 9.919 0.3032 -0.1022 0.4176 14167TIP3 H199075 10.756 9.832 9.858 -0.5777 -0.6921 -0.4915 14167TIP3 H299076 10.665 9.715 9.889 1.9192 -2.7020 -0.4349 14168TIP3 OH299077 6.868 11.588 3.748 -0.4388 -0.1290 -0.0408 14168TIP3 H199078 6.935 11.649 3.716 0.0593 0.2959 1.7269 14168TIP3 H299079 6.790 11.642 3.759 -0.5965 -0.2660 -0.4509 14169TIP3 OH299080 11.532 2.457 10.418 0.0646 0.3454 -0.3689 14169TIP3 H199081 11.596 2.528 10.412 1.5178 -0.9132 -0.3980 14169TIP3 H299082 11.530 2.420 10.329 1.2617 -1.2380 0.2285 14170TIP3 OH299083 10.422 9.791 2.272 -0.5132 0.4447 -0.0170 14170TIP3 H199084 10.330 9.806 2.251 -0.7741 -0.8758 0.0936 14170TIP3 H299085 10.461 9.758 2.191 -0.8764 -1.9308 0.6974 14171TIP3 OH299086 8.804 9.355 8.697 0.1865 0.7943 -0.4358 14171TIP3 H199087 8.795 9.433 8.752 -0.2293 1.5105 -1.4849 14171TIP3 H299088 8.896 9.352 8.673 0.4142 0.3563 0.4559 14172TIP3 OH299089 11.698 4.858 3.916 0.5540 -0.0998 0.0470 14172TIP3 H199090 11.701 4.809 3.997 -2.9665 -0.8995 -0.1610 14172TIP3 H299091 11.716 4.794 3.848 1.0592 0.0339 0.0525 14173TIP3 OH299092 1.611 10.614 12.837 0.2939 0.4230 -0.7489 14173TIP3 H199093 1.588 10.531 12.795 -3.0140 1.8761 -2.1439 14173TIP3 H299094 1.574 10.607 12.925 2.1870 -0.4214 0.0391 14174TIP3 OH299095 7.945 0.357 4.896 -0.5875 -0.3270 0.5220 14174TIP3 H199096 8.030 0.341 4.937 0.1378 1.3916 -0.2280 14174TIP3 H299097 7.952 0.445 4.859 -1.8033 -1.0807 -1.7272 14175TIP3 OH299098 0.616 2.257 3.978 -0.5176 0.2619 0.1047 14175TIP3 H199099 0.530 2.299 3.975 -1.4142 -1.3641 1.1837 14175TIP3 H299100 0.603 2.173 3.935 0.6833 0.2216 -0.2028 14176TIP3 OH299101 2.331 1.371 3.343 -0.0678 -0.0018 -0.2482 14176TIP3 H199102 2.272 1.379 3.418 0.2822 0.0491 0.0240 14176TIP3 H299103 2.330 1.457 3.303 1.0060 0.4607 0.6553 14177TIP3 OH299104 9.257 0.340 9.477 -0.4639 -0.5577 -0.0196 14177TIP3 H199105 9.208 0.261 9.455 -1.1209 -0.6559 1.6834 14177TIP3 H299106 9.344 0.325 9.439 -1.0553 -1.3577 -1.1330 14178TIP3 OH299107 5.908 2.735 2.237 -0.0778 0.2229 -0.3327 14178TIP3 H199108 5.836 2.749 2.299 -1.8904 -1.1789 -2.0167 14178TIP3 H299109 5.940 2.647 2.257 0.5992 0.4979 -0.1780 14179TIP3 OH299110 1.050 0.611 12.657 0.4628 -0.1495 -0.0286 14179TIP3 H199111 0.975 0.667 12.635 0.0784 -0.1256 1.2397 14179TIP3 H299112 1.109 0.669 12.705 1.4131 -0.1137 -1.2005 14180TIP3 OH299113 0.810 2.224 2.101 0.0321 0.3286 0.3152 14180TIP3 H199114 0.839 2.133 2.098 0.8670 0.5761 0.4892 14180TIP3 H299115 0.748 2.233 2.029 0.9807 -0.0291 -0.5594 14181TIP3 OH299116 2.274 3.309 12.793 0.3166 0.6647 0.3094 14181TIP3 H199117 2.178 3.318 12.795 0.0949 -0.8244 -1.4819 14181TIP3 H299118 2.296 3.271 12.879 -0.7193 0.7916 0.6438 14182TIP3 OH299119 7.404 6.370 2.449 0.3483 0.3631 -0.2105 14182TIP3 H199120 7.439 6.433 2.386 2.0979 -1.8753 -1.6624 14182TIP3 H299121 7.480 6.318 2.476 -1.1662 -1.9954 -0.1736 14183TIP3 OH299122 8.592 8.866 10.209 -0.3325 -0.6796 0.1321 14183TIP3 H199123 8.603 8.961 10.207 -0.3367 -0.6915 -1.7937 14183TIP3 H299124 8.664 8.832 10.155 0.0424 -1.8283 1.2920 14184TIP3 OH299125 7.636 8.636 12.503 -0.0554 0.2934 -0.1021 14184TIP3 H199126 7.701 8.566 12.495 -1.1883 -0.7104 -0.9180 14184TIP3 H299127 7.684 8.709 12.542 1.4726 -0.5152 -0.3944 14185TIP3 OH299128 2.707 8.397 3.399 1.0327 0.0497 -0.4579 14185TIP3 H199129 2.648 8.400 3.324 0.5309 1.2940 -0.0292 14185TIP3 H299130 2.795 8.404 3.361 0.7189 2.7717 -0.8448 14186TIP3 OH299131 9.677 10.168 7.813 -0.3655 0.1955 -0.1806 14186TIP3 H199132 9.610 10.135 7.873 -1.7401 0.4180 -1.5203 14186TIP3 H299133 9.722 10.237 7.862 -1.5835 0.4996 0.5493 14187TIP3 OH299134 8.343 2.550 3.957 -0.2916 -0.0738 0.4586 14187TIP3 H199135 8.310 2.469 3.997 1.2698 -1.0833 -0.1934 14187TIP3 H299136 8.437 2.547 3.974 0.0465 0.7043 -1.1477 14188TIP3 OH299137 7.569 3.514 4.154 0.0875 -0.2159 0.0983 14188TIP3 H199138 7.511 3.473 4.090 -0.0159 -0.6696 0.4692 14188TIP3 H299139 7.634 3.560 4.103 1.1390 -2.1294 -0.3793 14189TIP3 OH299140 11.270 8.954 0.537 0.3355 0.0157 -0.9429 14189TIP3 H199141 11.290 9.018 0.606 -1.0062 1.0024 -1.4384 14189TIP3 H299142 11.264 9.007 0.457 -0.8782 -0.7067 -1.3481 14190TIP3 OH299143 6.801 8.662 2.485 -0.0881 0.0814 0.6686 14190TIP3 H199144 6.894 8.643 2.501 -0.3701 -1.7470 0.2943 14190TIP3 H299145 6.756 8.630 2.564 -0.4461 0.6699 0.7105 14191TIP3 OH299146 8.996 7.736 9.018 0.3570 0.3787 0.5307 14191TIP3 H199147 9.040 7.654 8.995 -0.7114 -0.0259 -0.1618 14191TIP3 H299148 8.935 7.712 9.087 -2.3132 -0.1788 -1.8474 14192TIP3 OH299149 4.150 4.396 2.256 -0.1842 0.2195 0.3995 14192TIP3 H199150 4.137 4.309 2.218 -0.4632 -0.2611 1.5436 14192TIP3 H299151 4.119 4.457 2.189 -3.0576 -0.6721 0.8003 14193TIP3 OH299152 7.462 9.632 0.085 0.0555 -0.1479 -0.0045 14193TIP3 H199153 7.391 9.693 0.064 -0.1200 -0.2146 0.3914 14193TIP3 H299154 7.440 9.598 0.172 1.6594 1.4048 1.0861 14194TIP3 OH299155 10.024 6.148 0.206 -0.2058 -0.2146 0.7027 14194TIP3 H199156 10.033 6.191 0.121 -0.3999 1.8167 1.6591 14194TIP3 H299157 10.006 6.056 0.184 1.6211 -0.1730 -1.4269 14195TIP3 OH299158 11.882 9.897 11.079 0.3756 0.0220 -0.2869 14195TIP3 H199159 11.943 9.950 11.027 0.5155 -1.1125 -1.3125 14195TIP3 H299160 11.806 9.885 11.023 -0.3521 0.4773 0.5654 14196TIP3 OH299161 8.750 6.848 9.158 0.3503 0.1903 -0.7171 14196TIP3 H199162 8.791 6.865 9.243 0.4102 -1.3481 -0.4207 14196TIP3 H299163 8.811 6.790 9.113 -0.3262 -0.0913 -1.2774 14197TIP3 OH299164 8.428 7.074 0.709 0.1368 -0.3520 -0.5433 14197TIP3 H199165 8.455 7.042 0.795 -0.8806 -2.3168 -0.8851 14197TIP3 H299166 8.470 7.159 0.700 2.9136 -1.4788 0.5881 14198TIP3 OH299167 7.403 3.251 8.118 -0.2594 -0.1707 0.2065 14198TIP3 H199168 7.308 3.262 8.115 -0.0556 1.9092 -0.2393 14198TIP3 H299169 7.432 3.270 8.029 0.6734 0.5003 0.6325 14199TIP3 OH299170 9.491 5.399 12.263 0.4882 -0.2147 -0.1644 14199TIP3 H199171 9.431 5.349 12.207 0.2865 0.0888 -0.2231 14199TIP3 H299172 9.523 5.335 12.326 0.2872 -0.4358 -0.2818 14200TIP3 OH299173 11.756 5.875 11.049 -0.4014 -0.5617 -0.2679 14200TIP3 H199174 11.827 5.860 10.987 1.2039 0.5274 1.2104 14200TIP3 H299175 11.717 5.789 11.061 2.5121 -1.8534 0.9758 14201TIP3 OH299176 6.896 10.283 12.676 -0.1431 0.3477 -0.3056 14201TIP3 H199177 6.944 10.308 12.754 -0.4055 -0.3693 0.0899 14201TIP3 H299178 6.962 10.276 12.607 -0.0637 2.2321 -0.4752 14202TIP3 OH299179 1.417 1.712 2.078 0.1755 -0.1522 0.7595 14202TIP3 H199180 1.502 1.691 2.040 -0.7023 -0.2605 -1.2811 14202TIP3 H299181 1.434 1.786 2.135 1.5363 0.2969 -0.1745 14203TIP3 OH299182 5.302 11.586 9.308 0.1250 0.3251 -0.6424 14203TIP3 H199183 5.334 11.507 9.351 -0.5281 0.7804 0.7413 14203TIP3 H299184 5.275 11.643 9.380 -0.5301 1.3294 -1.6507 14204TIP3 OH299185 8.659 4.387 1.324 0.5652 0.6115 -0.0472 14204TIP3 H199186 8.604 4.338 1.262 -0.0869 -0.1457 1.0896 14204TIP3 H299187 8.664 4.331 1.401 2.5155 0.9070 0.0956 14205TIP3 OH299188 4.994 1.717 3.495 -0.3334 0.2432 -0.5263 14205TIP3 H199189 4.986 1.674 3.409 1.5969 -1.5464 0.1015 14205TIP3 H299190 5.070 1.676 3.535 -0.0549 2.3849 1.3191 14206TIP3 OH299191 3.057 11.131 8.415 -0.3515 -0.1660 -0.1884 14206TIP3 H199192 3.015 11.205 8.458 0.3495 0.6056 -0.7969 14206TIP3 H299193 2.987 11.088 8.367 -0.6658 0.4538 -0.2959 14207TIP3 OH299194 0.411 4.814 10.293 0.0598 -0.1343 0.1906 14207TIP3 H199195 0.429 4.721 10.277 0.7161 0.0204 0.0075 14207TIP3 H299196 0.490 4.859 10.263 -0.3796 0.5112 -0.0238 14208TIP3 OH299197 0.594 11.327 11.368 0.2480 -0.0664 0.7586 14208TIP3 H199198 0.660 11.318 11.299 -1.1267 -0.1788 -0.6033 14208TIP3 H299199 0.624 11.269 11.437 0.4308 -1.9226 -0.7840 14209TIP3 OH299200 4.266 11.323 0.235 0.2325 -0.2778 -0.1079 14209TIP3 H199201 4.199 11.312 0.168 -0.1749 -1.9799 0.5327 14209TIP3 H299202 4.217 11.333 0.317 0.6876 2.6148 -0.0676 14210TIP3 OH299203 5.325 1.481 8.984 0.3922 0.8201 -0.6296 14210TIP3 H199204 5.380 1.551 9.019 1.9677 -0.8875 0.5149 14210TIP3 H299205 5.306 1.426 9.060 1.4978 -1.4460 -1.9023 14211TIP3 OH299206 1.116 11.746 0.874 -0.2604 -0.4444 0.0539 14211TIP3 H199207 1.057 11.679 0.908 -1.4044 -0.0468 -1.1045 14211TIP3 H299208 1.202 11.722 0.910 -0.8260 -1.9217 0.4967 14212TIP3 OH299209 4.306 10.131 1.262 -0.0141 -0.3250 0.3831 14212TIP3 H199210 4.324 10.225 1.263 0.5244 -0.4279 0.5653 14212TIP3 H299211 4.269 10.115 1.175 -2.8581 0.5500 1.3212 14213TIP3 OH299212 2.661 2.908 11.167 0.1347 0.2590 -0.4119 14213TIP3 H199213 2.706 2.864 11.238 -2.1152 1.5050 1.9614 14213TIP3 H299214 2.695 2.998 11.169 -2.1350 1.1663 1.2988 14214TIP3 OH299215 6.761 5.049 1.264 -0.0600 0.4025 0.1556 14214TIP3 H199216 6.830 5.067 1.200 -0.8548 0.5247 -0.6868 14214TIP3 H299217 6.776 4.958 1.289 0.4864 0.4661 0.0892 14215TIP3 OH299218 7.412 8.118 1.289 -0.0574 0.2060 0.1892 14215TIP3 H199219 7.344 8.051 1.280 -0.3475 0.5740 -0.4096 14215TIP3 H299220 7.492 8.074 1.260 -0.0770 -0.1492 0.6499 14216TIP3 OH299221 9.639 4.809 0.955 -0.2626 -0.1241 -0.5454 14216TIP3 H199222 9.720 4.833 1.001 0.2168 -2.0835 -0.2826 14216TIP3 H299223 9.582 4.885 0.966 1.3596 1.1224 -0.3236 14217TIP3 OH299224 3.721 9.051 12.697 -0.3802 -0.2442 -0.2022 14217TIP3 H199225 3.757 9.088 12.616 -1.4447 1.6237 0.1188 14217TIP3 H299226 3.690 9.127 12.746 -0.5539 -1.4172 1.5878 14218TIP3 OH299227 8.182 3.055 10.292 0.1139 0.7544 0.2723 14218TIP3 H199228 8.273 3.073 10.313 0.0243 0.5381 0.8854 14218TIP3 H299229 8.144 3.141 10.273 0.6720 0.7386 -0.9584 14219TIP3 OH299230 8.337 5.325 4.280 -0.4397 -0.0552 0.2008 14219TIP3 H199231 8.299 5.297 4.363 -0.9940 1.4688 0.4987 14219TIP3 H299232 8.383 5.406 4.301 0.3675 -0.2433 -0.7711 14220TIP3 OH299233 4.367 2.791 0.597 0.4330 0.0268 0.0733 14220TIP3 H199234 4.276 2.762 0.592 0.0397 0.8206 1.6710 14220TIP3 H299235 4.418 2.711 0.593 -0.2406 -0.3564 -1.9606 14221TIP3 OH299236 2.345 11.246 11.240 0.3047 -0.0438 -0.0304 14221TIP3 H199237 2.365 11.211 11.327 0.1841 3.0148 1.3297 14221TIP3 H299238 2.250 11.238 11.233 -0.0126 1.9032 1.2462 14222TIP3 OH299239 7.026 2.459 0.578 -0.4937 -0.1507 0.4188 14222TIP3 H199240 7.017 2.551 0.603 0.4197 0.2915 -0.7609 14222TIP3 H299241 7.121 2.444 0.577 -0.4691 -0.3124 -1.9866 14223TIP3 OH299242 8.651 7.268 10.965 0.1645 0.5842 -0.9476 14223TIP3 H199243 8.648 7.333 10.894 -0.1872 0.9460 -0.6024 14223TIP3 H299244 8.680 7.317 11.041 -0.4158 0.4039 -0.6073 14224TIP3 OH299245 5.173 9.652 3.956 -0.1873 -0.0313 0.0549 14224TIP3 H199246 5.082 9.653 3.986 -0.1920 -0.2496 0.0461 14224TIP3 H299247 5.203 9.563 3.973 -0.7605 -0.7647 -2.3479 14225TIP3 OH299248 2.901 7.522 8.541 0.4250 0.5970 0.1444 14225TIP3 H199249 2.821 7.516 8.593 1.0375 0.7031 1.1156 14225TIP3 H299250 2.880 7.475 8.460 0.1136 -1.3969 1.3134 14226TIP3 OH299251 9.347 6.051 4.980 -0.4012 -0.5653 -0.2846 14226TIP3 H199252 9.296 6.041 5.060 0.2310 1.3493 0.4111 14226TIP3 H299253 9.392 5.967 4.970 0.3815 -0.4894 2.0026 14227TIP3 OH299254 0.041 3.090 9.866 -0.4122 0.1263 0.6599 14227TIP3 H199255 0.099 3.030 9.819 1.8901 -0.1110 3.4699 14227TIP3 H299256 -0.036 3.037 9.886 1.2080 -1.8009 2.3574 14228TIP3 OH299257 11.277 2.923 9.233 -0.0758 -0.0053 0.1723 14228TIP3 H199258 11.255 2.839 9.192 -0.5323 0.5554 -0.7602 14228TIP3 H299259 11.226 2.924 9.314 -0.5994 -0.3356 -0.1449 14229TIP3 OH299260 10.529 1.405 3.372 0.1381 -0.2380 -0.2930 14229TIP3 H199261 10.453 1.463 3.374 0.0814 -0.2958 -0.6857 14229TIP3 H299262 10.496 1.325 3.330 0.6262 0.0495 -1.2470 14230TIP3 OH299263 10.602 3.881 8.979 -0.4062 0.1422 0.6924 14230TIP3 H199264 10.636 3.793 8.963 -0.4834 0.1322 0.5847 14230TIP3 H299265 10.660 3.916 9.047 -1.8861 -0.9084 2.6186 14231TIP3 OH299266 6.562 5.363 2.829 0.8990 0.3107 -0.1754 14231TIP3 H199267 6.511 5.310 2.890 2.4661 -0.6850 0.3246 14231TIP3 H299268 6.580 5.445 2.876 -0.4881 0.8226 -0.4911 14232TIP3 OH299269 0.383 3.541 10.192 0.3643 -0.0755 -0.4280 14232TIP3 H199270 0.435 3.510 10.266 0.3404 -0.1267 -0.4328 14232TIP3 H299271 0.447 3.582 10.133 0.5326 -0.9762 -0.8827 14233TIP3 OH299272 1.421 0.641 3.891 0.3119 0.3485 0.1831 14233TIP3 H199273 1.461 0.668 3.973 -1.3725 5.0686 -0.2522 14233TIP3 H299274 1.480 0.675 3.823 -0.3035 0.0610 -0.5123 14234TIP3 OH299275 1.194 7.670 2.185 0.1631 -0.0155 -0.4473 14234TIP3 H199276 1.157 7.615 2.117 0.1366 -0.5362 -0.0189 14234TIP3 H299277 1.225 7.609 2.252 -1.2771 0.5038 0.7596 14235TIP3 OH299278 1.843 9.432 8.278 0.2563 0.4112 0.3517 14235TIP3 H199279 1.937 9.434 8.296 0.2734 0.8616 0.2286 14235TIP3 H299280 1.826 9.516 8.234 0.1853 -0.5170 -1.4962 14236TIP3 OH299281 10.907 2.546 8.349 0.1080 0.2523 0.1032 14236TIP3 H199282 10.973 2.604 8.311 0.6468 0.0323 0.6888 14236TIP3 H299283 10.880 2.489 8.277 1.5775 -0.5790 0.1826 14237TIP3 OH299284 10.806 10.942 9.039 -0.1399 0.6623 -0.2174 14237TIP3 H199285 10.822 11.007 9.108 0.8856 1.2360 -0.9696 14237TIP3 H299286 10.723 10.969 8.999 -1.1446 -0.1026 1.2266 14238TIP3 OH299287 9.730 6.928 0.606 0.2849 -0.0595 -0.7361 14238TIP3 H199288 9.666 6.912 0.537 2.5192 1.0684 -3.2456 14238TIP3 H299289 9.803 6.870 0.584 1.4858 1.1106 0.0358 14239TIP3 OH299290 2.674 8.642 10.872 -0.4007 0.1113 0.4704 14239TIP3 H199291 2.582 8.617 10.878 -0.5647 0.9884 2.2554 14239TIP3 H299292 2.693 8.685 10.955 1.2636 1.1855 -0.4011 14240TIP3 OH299293 0.235 4.166 2.941 -0.1509 -0.7028 -0.7748 14240TIP3 H199294 0.309 4.152 3.000 -1.5634 -1.6364 0.8780 14240TIP3 H299295 0.266 4.231 2.879 1.0956 1.1795 1.6401 14241TIP3 OH299296 6.097 9.396 10.523 -0.1873 -0.5681 -0.1170 14241TIP3 H199297 6.019 9.423 10.473 0.8511 -0.8573 -1.9818 14241TIP3 H299298 6.145 9.478 10.538 -1.3535 -0.2018 2.0878 14242TIP3 OH299299 1.461 1.585 0.295 -0.1005 0.3070 -0.0706 14242TIP3 H199300 1.488 1.554 0.382 1.4387 -1.4002 -1.0763 14242TIP3 H299301 1.401 1.518 0.264 1.4008 -0.5416 -1.3158 14243TIP3 OH299302 11.043 9.548 8.616 0.2960 -0.0509 -0.2936 14243TIP3 H199303 11.000 9.608 8.555 -1.2663 -0.7522 0.0827 14243TIP3 H299304 11.109 9.503 8.564 0.5049 0.9522 -0.9159 14244TIP3 OH299305 4.537 1.758 8.417 -0.1709 -0.1181 -0.0419 14244TIP3 H199306 4.526 1.692 8.485 -2.0743 0.2326 0.0731 14244TIP3 H299307 4.626 1.790 8.427 -0.6630 0.6315 2.9938 14245TIP3 OH299308 0.284 9.579 2.991 0.2530 -0.1695 -0.3622 14245TIP3 H199309 0.363 9.617 2.953 0.9948 0.0182 1.2997 14245TIP3 H299310 0.220 9.650 2.989 0.8656 0.4323 0.4205 14246TIP3 OH299311 10.554 7.862 10.274 0.1994 0.2957 0.3253 14246TIP3 H199312 10.641 7.866 10.234 0.4593 1.8303 0.9790 14246TIP3 H299313 10.517 7.948 10.259 -1.3954 -0.4505 -0.2807 14247TIP3 OH299314 10.015 4.089 1.735 0.2298 -0.0498 0.1783 14247TIP3 H199315 10.026 4.158 1.670 -0.9493 1.6416 1.6988 14247TIP3 H299316 10.104 4.062 1.757 0.6585 -0.4353 -1.8547 14248TIP3 OH299317 8.071 5.733 1.468 0.0893 -0.3753 0.1976 14248TIP3 H199318 8.139 5.800 1.479 0.8927 -0.6369 -2.4048 14248TIP3 H299319 7.995 5.768 1.513 0.6191 2.1340 -0.7087 14249TIP3 OH299320 2.367 1.826 12.076 0.0142 0.0385 -0.6469 14249TIP3 H199321 2.398 1.766 12.144 -0.0714 2.1348 1.3585 14249TIP3 H299322 2.442 1.837 12.017 1.6234 1.4348 1.5206 14250TIP3 OH299323 3.960 1.951 9.794 0.0314 -0.6873 -0.2816 14250TIP3 H199324 4.006 1.885 9.846 -1.0988 -1.1547 0.1717 14250TIP3 H299325 3.867 1.933 9.810 -0.4201 -1.3616 -3.0910 14251TIP3 OH299326 11.404 5.158 4.268 -0.3098 -0.5962 -0.0283 14251TIP3 H199327 11.414 5.100 4.343 0.4996 -1.4369 -0.7644 14251TIP3 H299328 11.465 5.124 4.202 -2.0330 -0.7832 -1.6337 14252TIP3 OH299329 8.237 1.213 4.122 0.2618 0.1827 0.3660 14252TIP3 H199330 8.200 1.160 4.192 -1.2454 1.6013 0.7191 14252TIP3 H299331 8.161 1.254 4.080 1.3094 1.8203 -0.0489 14253TIP3 OH299332 10.639 5.989 10.701 -0.0391 -0.2658 -0.6851 14253TIP3 H199333 10.569 5.977 10.765 0.6927 -3.5009 -0.3031 14253TIP3 H299334 10.626 5.919 10.637 1.1374 0.9051 -2.3046 14254TIP3 OH299335 0.583 9.900 2.976 -0.2151 0.1502 0.5554 14254TIP3 H199336 0.603 9.845 2.900 -0.1222 2.6126 -1.3551 14254TIP3 H299337 0.551 9.839 3.042 0.2698 -2.2105 -1.2308 14255TIP3 OH299338 6.069 8.723 10.449 -0.0550 -0.4641 0.1726 14255TIP3 H199339 6.162 8.727 10.430 -0.0104 0.6916 0.5811 14255TIP3 H299340 6.051 8.801 10.501 -1.4809 -0.0445 -0.8828 14256TIP3 OH299341 3.606 2.924 3.241 -0.3548 -0.3168 -0.5143 14256TIP3 H199342 3.573 2.967 3.320 0.5984 1.8510 -1.2401 14256TIP3 H299343 3.527 2.904 3.190 -0.8602 -0.1622 0.1816 14257TIP3 OH299344 5.372 5.554 10.026 -0.6703 0.0624 -0.3928 14257TIP3 H199345 5.455 5.585 9.989 -0.2692 1.5380 1.5769 14257TIP3 H299346 5.397 5.511 10.107 -1.7263 -0.8312 -0.5260 14258TIP3 OH299347 0.596 0.615 0.381 0.1585 -0.9524 0.2602 14258TIP3 H199348 0.522 0.660 0.341 -0.7254 -2.5860 0.0071 14258TIP3 H299349 0.561 0.579 0.462 0.5380 -2.1397 -0.0917 14259TIP3 OH299350 1.489 4.083 0.246 -0.2472 0.8958 -0.0004 14259TIP3 H199351 1.459 4.022 0.179 -1.4597 1.9935 -0.4956 14259TIP3 H299352 1.495 4.168 0.202 -0.4315 1.5144 1.1049 14260TIP3 OH299353 2.441 6.176 4.427 0.1503 -0.4950 0.2759 14260TIP3 H199354 2.387 6.149 4.502 -0.3026 -0.2630 0.0383 14260TIP3 H299355 2.531 6.168 4.458 -0.0358 -0.3633 0.8599 14261TIP3 OH299356 8.543 2.595 10.017 -0.2020 -0.1472 0.0639 14261TIP3 H199357 8.457 2.607 10.058 0.0504 0.2284 0.5003 14261TIP3 H299358 8.603 2.589 10.091 0.1153 -0.7173 -0.2300 14262TIP3 OH299359 7.650 0.888 0.437 0.4193 -0.0011 -0.2831 14262TIP3 H199360 7.602 0.901 0.519 0.1983 0.0662 -0.4218 14262TIP3 H299361 7.614 0.954 0.377 1.6950 1.0324 0.0348 14263TIP3 OH299362 6.637 8.114 11.693 0.4063 0.1479 0.1151 14263TIP3 H199363 6.580 8.040 11.673 2.3343 -1.3955 0.0184 14263TIP3 H299364 6.664 8.100 11.784 1.5289 0.1657 -0.1942 14264TIP3 OH299365 5.868 6.701 2.746 0.3732 0.0960 -0.1438 14264TIP3 H199366 5.939 6.756 2.781 -0.9025 2.1487 -0.5797 14264TIP3 H299367 5.901 6.670 2.662 1.1355 0.1782 0.1188 14265TIP3 OH299368 10.822 3.447 12.697 0.0275 0.0590 -0.4222 14265TIP3 H199369 10.762 3.476 12.628 -0.5734 1.5876 0.6991 14265TIP3 H299370 10.901 3.499 12.682 0.2051 -0.2204 -0.4571 14266TIP3 OH299371 1.241 8.254 11.316 0.1232 -0.1971 -0.0690 14266TIP3 H199372 1.200 8.170 11.297 0.6977 -0.5108 0.0502 14266TIP3 H299373 1.335 8.237 11.306 0.4570 -0.2589 2.5784 14267TIP3 OH299374 2.019 3.357 11.888 -0.3953 -0.5167 -0.2252 14267TIP3 H199375 2.039 3.294 11.819 -1.7359 -0.9643 -0.2239 14267TIP3 H299376 1.924 3.355 11.896 -0.2545 -0.7693 1.9101 14268TIP3 OH299377 4.209 7.573 2.352 -0.2545 -0.4989 0.5759 14268TIP3 H199378 4.152 7.534 2.286 1.3284 0.5681 -1.5059 14268TIP3 H299379 4.275 7.506 2.370 1.5327 0.4982 -1.8254 14269TIP3 OH299380 11.767 9.215 9.280 -0.0721 0.3557 0.1286 14269TIP3 H199381 11.728 9.194 9.365 -0.5392 0.4951 -0.0485 14269TIP3 H299382 11.831 9.283 9.298 -1.6763 1.9471 0.0771 14270TIP3 OH299383 5.988 0.295 11.636 -0.1701 0.5912 0.1371 14270TIP3 H199384 5.912 0.352 11.648 -0.3588 0.0778 1.5230 14270TIP3 H299385 6.049 0.323 11.705 0.5467 0.4120 -0.4134 14271TIP3 OH299386 6.333 2.370 1.250 -0.0086 0.3129 -0.2004 14271TIP3 H199387 6.413 2.320 1.230 0.6025 0.7884 0.9602 14271TIP3 H299388 6.291 2.321 1.320 -0.2882 0.5441 -0.2063 14272TIP3 OH299389 1.117 2.698 10.486 -0.2238 -0.0889 0.2055 14272TIP3 H199390 1.046 2.727 10.428 -0.7324 0.2911 1.0071 14272TIP3 H299391 1.114 2.758 10.560 1.2639 0.2440 0.0320 14273TIP3 OH299392 6.485 6.383 0.873 -0.6025 0.3754 0.3955 14273TIP3 H199393 6.421 6.353 0.938 -0.9377 -0.6396 -0.3724 14273TIP3 H299394 6.555 6.318 0.877 0.5792 1.6501 1.4546 14274TIP3 OH299395 1.936 9.882 10.877 -0.7867 -0.3746 -0.5009 14274TIP3 H199396 1.951 9.933 10.798 0.6777 -0.6024 -0.3848 14274TIP3 H299397 1.982 9.929 10.946 -2.1266 -0.1263 0.2638 14275TIP3 OH299398 5.057 8.935 2.945 0.4589 -0.2948 0.2249 14275TIP3 H199399 5.020 8.939 3.033 2.1048 1.0637 0.9229 14275TIP3 H299400 5.150 8.955 2.957 0.3764 1.9611 -2.0095 14276TIP3 OH299401 2.448 1.555 11.354 0.7389 -0.3645 0.3243 14276TIP3 H199402 2.392 1.627 11.322 -1.3643 -2.4349 -1.0572 14276TIP3 H299403 2.485 1.518 11.274 -0.5399 -2.5278 0.6621 14277TIP3 OH299404 5.665 3.771 4.554 -0.0731 0.3461 0.1731 14277TIP3 H199405 5.579 3.754 4.514 -0.3092 -0.9414 1.1537 14277TIP3 H299406 5.665 3.718 4.634 2.4649 -1.5137 -0.9051 14278TIP3 OH299407 6.053 6.953 11.165 0.2364 -0.1362 0.1236 14278TIP3 H199408 6.071 6.861 11.146 1.7889 0.2314 -0.3119 14278TIP3 H299409 5.958 6.961 11.158 0.0224 -1.8223 0.7448 14279TIP3 OH299410 0.394 5.438 11.848 -0.7582 -0.8909 -0.8563 14279TIP3 H199411 0.327 5.370 11.862 0.6673 -2.1187 0.4318 14279TIP3 H299412 0.474 5.388 11.833 0.5397 0.4635 1.1536 14280TIP3 OH299413 10.449 6.835 10.546 0.1809 -0.2002 0.1428 14280TIP3 H199414 10.474 6.765 10.607 -0.2335 -0.4186 0.0606 14280TIP3 H299415 10.397 6.791 10.479 1.8705 -0.2435 -1.2077 14281TIP3 OH299416 3.924 0.436 0.530 0.0102 -0.3321 0.4148 14281TIP3 H199417 3.964 0.357 0.493 1.3671 1.0773 -1.2942 14281TIP3 H299418 3.989 0.467 0.594 -0.5632 -0.6055 1.1503 14282TIP3 OH299419 10.218 8.944 2.237 -0.5430 0.2130 0.4621 14282TIP3 H199420 10.157 8.904 2.174 -1.3853 2.0890 0.0070 14282TIP3 H299421 10.274 8.872 2.266 0.6122 -0.6086 -3.2517 14283TIP3 OH299422 6.550 1.938 3.818 -0.0340 -0.0824 -0.2509 14283TIP3 H199423 6.521 2.027 3.797 0.1819 -0.2339 -1.2777 14283TIP3 H299424 6.577 1.902 3.733 3.9487 0.3121 0.6276 14284TIP3 OH299425 3.435 5.988 2.769 0.3442 0.1549 0.5675 14284TIP3 H199426 3.448 6.000 2.675 2.7148 -0.5225 0.7323 14284TIP3 H299427 3.521 5.960 2.802 -1.0522 -2.3048 2.5181 14285TIP3 OH299428 11.527 1.126 2.551 -0.1440 -0.3679 -0.2825 14285TIP3 H199429 11.591 1.183 2.594 -1.6514 0.3794 1.0962 14285TIP3 H299430 11.534 1.147 2.458 -0.1528 1.5468 0.1133 14286TIP3 OH299431 8.591 11.244 0.702 0.0415 0.5525 0.3314 14286TIP3 H199432 8.545 11.191 0.767 -0.0077 0.2159 0.0211 14286TIP3 H299433 8.524 11.266 0.637 -0.0695 1.4364 0.7204 14287TIP3 OH299434 0.690 9.490 10.028 0.2532 0.0759 0.2674 14287TIP3 H199435 0.727 9.537 9.953 0.6638 0.2524 0.5798 14287TIP3 H299436 0.627 9.551 10.065 -1.7915 -0.8902 -1.3649 14288TIP3 OH299437 3.649 9.305 0.649 -0.4867 -0.3191 0.0382 14288TIP3 H199438 3.658 9.302 0.554 0.8586 -1.5502 0.1603 14288TIP3 H299439 3.711 9.371 0.678 1.4121 -2.0617 0.2128 14289TIP3 OH299440 10.205 4.791 8.550 -0.0055 0.6373 -0.3055 14289TIP3 H199441 10.160 4.875 8.556 -0.7676 0.1454 1.4480 14289TIP3 H299442 10.288 4.805 8.597 -0.2533 0.3479 0.2255 14290TIP3 OH299443 7.894 3.199 2.061 -0.8459 0.2416 -0.2558 14290TIP3 H199444 7.805 3.167 2.046 -0.1390 -1.4085 -1.1930 14290TIP3 H299445 7.948 3.120 2.062 0.6769 1.2402 -0.1494 14291TIP3 OH299446 4.439 1.993 3.606 -0.7985 0.5127 0.4462 14291TIP3 H199447 4.414 2.085 3.604 -0.3675 0.6225 -1.5802 14291TIP3 H299448 4.393 1.953 3.533 1.2206 -0.2320 -0.5129 14292TIP3 OH299449 6.014 5.915 0.545 -0.1234 0.0956 -0.2911 14292TIP3 H199450 5.945 5.854 0.518 0.2000 -1.2334 1.7009 14292TIP3 H299451 6.078 5.861 0.591 1.8619 1.4411 -1.3461 14293TIP3 OH299452 8.958 10.585 3.979 -0.1186 -0.4640 0.3059 14293TIP3 H199453 8.887 10.522 3.985 -1.3867 0.9701 0.9269 14293TIP3 H299454 9.023 10.555 4.042 0.1755 -2.1528 -0.7437 14294TIP3 OH299455 11.531 11.064 2.033 -0.3988 -0.2765 -0.1453 14294TIP3 H199456 11.445 11.056 2.073 -0.9370 1.8263 -0.7761 14294TIP3 H299457 11.584 10.995 2.076 -1.8681 -0.4089 1.5757 14295TIP3 OH299458 4.457 8.328 9.628 0.0551 0.6274 0.5632 14295TIP3 H199459 4.549 8.349 9.643 0.8066 -1.4549 -0.7325 14295TIP3 H299460 4.436 8.370 9.545 -0.1808 1.0626 0.8363 14296TIP3 OH299461 6.346 11.855 9.510 -0.1838 0.4686 -0.1419 14296TIP3 H199462 6.408 11.891 9.447 -0.8040 1.2690 -0.3174 14296TIP3 H299463 6.300 11.786 9.463 -1.4822 1.8557 -0.9963 14297TIP3 OH299464 8.273 1.665 10.751 -0.0186 -0.1385 -0.1471 14297TIP3 H199465 8.311 1.745 10.715 0.0236 -0.3754 -0.6411 14297TIP3 H299466 8.213 1.635 10.683 -0.4517 -0.2247 0.2738 14298TIP3 OH299467 10.459 4.102 10.102 0.2516 -0.7504 -0.3721 14298TIP3 H199468 10.443 4.148 10.019 -1.9046 -0.0475 0.3714 14298TIP3 H299469 10.555 4.097 10.108 0.4825 -0.4207 -2.6639 14299TIP3 OH299470 3.300 5.287 12.254 -0.2265 0.2233 -0.1721 14299TIP3 H199471 3.272 5.362 12.203 0.2226 0.1135 -0.5855 14299TIP3 H299472 3.381 5.315 12.296 -1.4416 0.9206 1.8846 14300TIP3 OH299473 1.788 2.016 12.163 1.0325 0.0604 -0.7119 14300TIP3 H199474 1.827 2.079 12.224 -1.0439 0.7433 -0.0139 14300TIP3 H299475 1.716 2.063 12.123 1.9543 -0.5804 -3.3202 14301TIP3 OH299476 2.107 2.069 10.118 -1.1776 0.0509 -0.1075 14301TIP3 H199477 2.195 2.032 10.123 -0.1361 2.2772 -0.5519 14301TIP3 H299478 2.050 2.001 10.154 0.5100 -2.0729 -1.2164 14302TIP3 OH299479 3.644 6.564 11.431 0.0459 -0.0545 -0.6219 14302TIP3 H199480 3.655 6.469 11.430 -0.2414 -0.0970 -0.1075 14302TIP3 H299481 3.552 6.577 11.408 -0.4221 -0.0022 1.1251 14303TIP3 OH299482 4.401 11.396 3.980 -0.2233 -0.3518 -0.0861 14303TIP3 H199483 4.356 11.342 4.044 -1.3815 0.6460 -0.0276 14303TIP3 H299484 4.461 11.450 4.032 -1.5621 0.8539 0.2462 14304TIP3 OH299485 0.027 0.127 2.238 -0.3762 0.0008 -0.4556 14304TIP3 H199486 -0.006 0.210 2.203 0.5918 0.7802 0.4163 14304TIP3 H299487 0.027 0.139 2.333 0.2260 -0.8214 -0.3378 14305TIP3 OH299488 11.158 0.852 3.589 0.2938 0.3353 -0.1138 14305TIP3 H199489 11.150 0.905 3.668 -0.4998 -0.8387 0.6294 14305TIP3 H299490 11.194 0.912 3.523 1.5629 1.1795 1.2909 14306TIP3 OH299491 6.076 9.932 3.495 -0.9689 0.0441 -0.2101 14306TIP3 H199492 6.163 9.894 3.508 0.3758 2.8520 -0.4397 14306TIP3 H299493 6.016 9.866 3.530 1.3622 -0.9251 2.3026 14307TIP3 OH299494 6.377 10.265 11.471 -0.5569 -0.2433 0.3102 14307TIP3 H199495 6.452 10.317 11.444 0.0320 -0.9745 0.5117 14307TIP3 H299496 6.391 10.179 11.431 -0.0308 -1.1325 2.2414 14308TIP3 OH299497 9.664 11.817 1.922 -0.3448 -0.2477 -0.2028 14308TIP3 H199498 9.694 11.874 1.852 -2.8291 1.7896 0.2474 14308TIP3 H299499 9.651 11.732 1.880 0.5783 0.2739 -1.6060 14309TIP3 OH299500 9.236 7.219 12.966 0.2833 -0.6879 -0.2398 14309TIP3 H199501 9.298 7.272 12.915 -1.4396 -0.1982 -1.9275 14309TIP3 H299502 9.224 7.268 13.048 2.6270 -1.1764 0.4862 14310TIP3 OH299503 4.649 7.064 3.475 0.0660 0.8855 -0.5795 14310TIP3 H199504 4.641 7.155 3.505 0.9902 0.7827 0.0406 14310TIP3 H299505 4.568 7.047 3.427 -0.8691 1.5143 0.6948 14311TIP3 OH299506 3.409 5.056 8.111 -0.3586 0.0868 -0.5902 14311TIP3 H199507 3.477 5.120 8.135 -2.0399 1.3967 0.9676 14311TIP3 H299508 3.454 4.993 8.055 2.0169 1.1657 -0.0161 14312TIP3 OH299509 8.976 6.501 11.676 0.0755 -0.1637 0.0168 14312TIP3 H199510 9.004 6.414 11.649 -0.2877 -1.6934 3.9175 14312TIP3 H299511 9.057 6.552 11.682 1.3874 -2.3064 3.8989 14313TIP3 OH299512 7.799 11.787 0.041 -0.3618 0.1277 -0.2636 14313TIP3 H199513 7.836 11.702 0.063 -1.0308 -0.2390 -0.5442 14313TIP3 H299514 7.793 11.834 0.124 -1.4295 -0.6735 0.1320 14314TIP3 OH299515 0.644 9.855 1.029 -0.4045 -0.1885 -0.2978 14314TIP3 H199516 0.596 9.772 1.022 -0.9497 0.0947 0.0406 14314TIP3 H299517 0.676 9.871 0.940 -0.8557 -0.4318 -0.5090 14315TIP3 OH299518 0.017 10.167 2.698 -0.1869 -0.3917 0.2946 14315TIP3 H199519 0.088 10.118 2.657 -0.7904 -1.2463 0.2258 14315TIP3 H299520 -0.053 10.167 2.632 0.0157 1.1157 0.0558 14316TIP3 OH299521 1.672 11.423 3.743 -0.2632 -0.0574 -0.6073 14316TIP3 H199522 1.619 11.415 3.664 -0.4238 1.7772 -0.7116 14316TIP3 H299523 1.675 11.334 3.779 -0.6057 -0.8280 -2.3894 14317TIP3 OH299524 11.033 6.859 12.393 0.3774 0.2181 0.3016 14317TIP3 H199525 10.939 6.875 12.401 0.1646 -0.0254 -1.2789 14317TIP3 H299526 11.060 6.824 12.478 -1.4829 -2.1226 0.0418 14318TIP3 OH299527 7.078 4.118 3.325 0.0042 -0.6125 -0.2525 14318TIP3 H199528 7.111 4.089 3.410 2.5310 -2.5963 -1.7728 14318TIP3 H299529 6.991 4.079 3.319 0.0138 -0.9165 1.1927 14319TIP3 OH299530 1.794 8.335 11.060 0.3896 -0.7677 0.2432 14319TIP3 H199531 1.784 8.374 10.974 -0.5039 -1.5684 -0.0306 14319TIP3 H299532 1.822 8.245 11.042 -0.4180 -1.1298 0.7656 14320TIP3 OH299533 1.788 8.867 8.900 -0.0096 -0.9307 -0.2819 14320TIP3 H199534 1.815 8.893 8.811 0.2299 -1.4619 -0.3713 14320TIP3 H299535 1.835 8.928 8.957 0.6846 -1.2624 -0.4793 14321TIP3 OH299536 5.974 1.507 12.914 -0.1401 0.3005 0.2893 14321TIP3 H199537 6.060 1.522 12.875 -0.0987 1.8579 0.9248 14321TIP3 H299538 5.936 1.438 12.860 1.4329 -0.3229 -0.1022 14322TIP3 OH299539 4.483 11.548 1.802 -0.5769 0.3730 0.1376 14322TIP3 H199540 4.508 11.637 1.828 -0.6658 0.9490 -1.6008 14322TIP3 H299541 4.453 11.557 1.712 -0.2460 -1.4876 -0.2033 14323TIP3 OH299542 5.952 4.749 2.074 0.1146 0.1793 0.3739 14323TIP3 H199543 5.928 4.694 2.148 -1.3398 0.4330 0.1133 14323TIP3 H299544 6.018 4.699 2.027 -3.2542 -2.8882 -1.5937 14324TIP3 OH299545 8.561 5.480 4.053 0.0576 0.1378 -1.0859 14324TIP3 H199546 8.588 5.554 3.998 -0.2194 -0.4539 -2.0538 14324TIP3 H299547 8.517 5.519 4.127 1.6078 1.0366 -0.5926 14325TIP3 OH299548 5.654 5.852 2.160 -0.5466 0.1020 0.2914 14325TIP3 H199549 5.616 5.861 2.073 -1.8011 0.2721 0.8433 14325TIP3 H299550 5.636 5.762 2.186 1.6480 -0.6262 -0.4211 14326TIP3 OH299551 4.042 4.465 0.227 -0.4834 -0.4449 0.2105 14326TIP3 H199552 4.076 4.383 0.191 -0.7418 -0.0559 -0.9552 14326TIP3 H299553 4.098 4.483 0.302 0.0273 -1.3212 0.0521 14327TIP3 OH299554 7.109 2.209 9.194 -0.2565 0.1173 -0.1447 14327TIP3 H199555 7.083 2.117 9.189 -0.2270 0.0705 0.5301 14327TIP3 H299556 7.047 2.248 9.255 -0.7857 0.7336 -1.0501 14328TIP3 OH299557 3.619 5.087 4.080 -0.0671 0.7201 0.0493 14328TIP3 H199558 3.674 5.011 4.059 -1.5201 -1.1489 2.5241 14328TIP3 H299559 3.573 5.107 3.998 -0.3294 -1.6665 -0.4427 14329TIP3 OH299560 9.500 5.044 10.193 0.5520 -0.0526 0.1998 14329TIP3 H199561 9.471 5.043 10.102 -0.2933 2.9145 0.3144 14329TIP3 H299562 9.547 4.962 10.205 -0.7353 -1.2800 -2.4172 14330TIP3 OH299563 5.572 4.761 9.737 -0.0406 -0.0326 0.0530 14330TIP3 H199564 5.662 4.794 9.738 -0.0838 0.1664 1.7995 14330TIP3 H299565 5.519 4.836 9.766 -0.3322 -1.0695 2.4448 14331TIP3 OH299566 6.531 1.420 0.129 -0.7390 0.0530 0.5409 14331TIP3 H199567 6.533 1.513 0.105 0.2116 -0.6751 -2.6295 14331TIP3 H299568 6.562 1.419 0.219 -1.2532 2.8287 0.8611 14332TIP3 OH299569 4.841 9.142 11.553 -0.1980 0.3924 0.3680 14332TIP3 H199570 4.860 9.153 11.646 1.0322 -2.8086 0.6195 14332TIP3 H299571 4.819 9.049 11.544 -0.1833 0.5799 -2.5721 14333TIP3 OH299572 0.701 4.341 0.884 -0.1953 0.0365 0.6264 14333TIP3 H199573 0.771 4.376 0.829 -0.8248 -0.3142 -0.4245 14333TIP3 H299574 0.638 4.303 0.823 -1.1047 -0.0422 1.5670 14334TIP3 OH299575 1.657 6.072 0.546 -0.4153 0.2515 -0.5087 14334TIP3 H199576 1.635 6.079 0.639 1.2168 3.0662 -0.2179 14334TIP3 H299577 1.721 6.001 0.542 -0.3479 0.2314 0.5620 14335TIP3 OH299578 11.873 1.862 0.209 -0.3043 0.1004 0.1177 14335TIP3 H199579 11.899 1.797 0.275 -1.1058 -0.2419 0.0983 14335TIP3 H299580 11.817 1.814 0.148 0.1137 0.5152 -0.5982 14336TIP3 OH299581 5.072 7.191 0.406 0.0598 0.4745 0.3536 14336TIP3 H199582 4.994 7.140 0.429 0.8281 -2.4008 -2.6282 14336TIP3 H299583 5.145 7.140 0.442 0.7889 0.2829 -1.3253 14337TIP3 OH299584 3.725 10.542 2.781 0.0372 -0.8408 -0.0862 14337TIP3 H199585 3.665 10.517 2.710 0.7609 1.7598 -1.7347 14337TIP3 H299586 3.753 10.459 2.818 -3.2423 -2.2339 -0.3334 14338TIP3 OH299587 0.285 11.516 2.800 0.3291 -0.2632 0.1308 14338TIP3 H199588 0.252 11.446 2.855 2.0615 -1.0182 0.2648 14338TIP3 H299589 0.207 11.563 2.771 -0.7283 -1.0194 1.6596 14339TIP3 OH299590 11.826 8.123 10.636 -0.2394 0.1957 -0.1264 14339TIP3 H199591 11.918 8.130 10.658 0.4068 -3.3682 -1.0648 14339TIP3 H299592 11.787 8.073 10.708 -1.3560 1.1117 -0.0487 14340TIP3 OH299593 2.223 11.706 9.157 0.6546 -0.0399 0.7454 14340TIP3 H199594 2.254 11.634 9.102 0.6269 0.6326 -0.1720 14340TIP3 H299595 2.273 11.698 9.238 2.7760 0.6162 -0.4155 14341TIP3 OH299596 4.803 3.099 0.857 0.0077 -0.2466 -0.2159 14341TIP3 H199597 4.840 3.173 0.905 0.3359 -0.4489 -0.1537 14341TIP3 H299598 4.806 3.026 0.919 -1.0106 -0.1416 -0.0174 14342TIP3 OH299599 0.171 9.887 5.071 0.2143 -0.0620 0.2424 14342TIP3 H199600 0.112 9.936 5.014 0.5623 -0.2907 -0.3098 14342TIP3 H299601 0.181 9.802 5.029 -2.1875 -1.5156 2.2960 14343TIP3 OH299602 11.124 9.088 10.507 -0.4489 -0.0375 0.2311 14343TIP3 H199603 11.104 9.072 10.599 -1.4667 -0.8872 -0.1149 14343TIP3 H299604 11.102 9.180 10.493 -1.8538 -0.3260 0.4545 14344TIP3 OH299605 11.381 4.977 8.528 -0.4673 -0.0108 0.1718 14344TIP3 H199606 11.398 5.070 8.539 -0.2427 0.0624 -0.7284 14344TIP3 H299607 11.288 4.966 8.550 -0.1585 0.1750 1.6699 14345TIP3 OH299608 4.237 10.586 0.232 0.7986 0.0143 0.4326 14345TIP3 H199609 4.248 10.673 0.194 -0.0563 0.5039 1.2612 14345TIP3 H299610 4.243 10.600 0.327 -0.6607 -0.6028 0.6482 14346TIP3 OH299611 3.131 7.333 4.003 0.3250 0.0314 0.1096 14346TIP3 H199612 3.154 7.400 3.940 -0.6774 -0.4052 -0.7554 14346TIP3 H299613 3.039 7.349 4.023 -0.6822 -2.4146 -1.9203 14347TIP3 OH299614 11.716 6.717 10.117 -0.8031 0.6848 0.3888 14347TIP3 H199615 11.647 6.762 10.070 -1.1403 -0.4556 -0.2491 14347TIP3 H299616 11.679 6.631 10.138 -0.5939 1.0612 2.5817 14348TIP3 OH299617 6.962 10.353 9.001 0.2638 -0.2501 0.1028 14348TIP3 H199618 6.955 10.380 8.909 1.6148 2.0615 0.6034 14348TIP3 H299619 7.044 10.391 9.031 -1.1862 0.9826 2.8951 14349TIP3 OH299620 1.862 9.534 12.400 0.5637 0.3227 -0.0357 14349TIP3 H199621 1.912 9.534 12.482 0.8816 -0.8513 -0.2201 14349TIP3 H299622 1.841 9.442 12.384 -0.0286 0.6044 -0.9579 14350TIP3 OH299623 2.286 10.793 0.834 -0.0857 -0.0756 -0.3754 14350TIP3 H199624 2.205 10.828 0.797 1.1431 1.9716 -1.3403 14350TIP3 H299625 2.285 10.822 0.926 0.8535 2.6251 -1.1259 14351TIP3 OH299626 7.629 3.312 10.580 0.6048 -0.5845 0.0151 14351TIP3 H199627 7.581 3.392 10.559 0.7229 0.2400 2.6143 14351TIP3 H299628 7.718 3.328 10.547 0.5573 0.2355 0.2711 14352TIP3 OH299629 10.392 2.925 3.150 -0.2949 -0.2166 -0.1176 14352TIP3 H199630 10.382 2.980 3.227 -1.0959 -0.8457 0.2325 14352TIP3 H299631 10.304 2.920 3.112 0.0498 -0.0746 -0.9661 14353TIP3 OH299632 5.597 1.128 8.157 0.7520 0.1468 -0.3562 14353TIP3 H199633 5.532 1.098 8.093 1.9088 -3.0754 -0.2182 14353TIP3 H299634 5.677 1.080 8.134 2.2313 1.6942 1.3034 14354TIP3 OH299635 0.522 11.574 0.087 -0.3589 -0.5356 0.2011 14354TIP3 H199636 0.532 11.509 0.156 -0.8423 1.6128 2.4079 14354TIP3 H299637 0.583 11.643 0.110 -0.7377 0.3706 -1.3950 14355TIP3 OH299638 8.847 1.132 9.104 0.6526 -0.4668 0.2708 14355TIP3 H199639 8.861 1.056 9.160 0.9116 -0.3747 0.3307 14355TIP3 H299640 8.751 1.139 9.096 0.6442 -1.1538 -0.2287 14356TIP3 OH299641 7.982 6.961 10.590 0.2466 0.5001 0.1241 14356TIP3 H199642 8.059 6.905 10.597 1.3829 1.9100 -0.6998 14356TIP3 H299643 7.939 6.952 10.675 1.1203 -0.5781 0.4783 14357TIP3 OH299644 5.403 10.079 9.437 -0.4386 0.3964 0.7532 14357TIP3 H199645 5.451 10.004 9.401 -1.2073 -1.2597 2.9535 14357TIP3 H299646 5.457 10.111 9.509 -1.0158 0.7219 1.0528 14358TIP3 OH299647 0.694 11.808 11.950 0.1305 0.2874 0.2068 14358TIP3 H199648 0.606 11.820 11.915 -0.8222 1.3715 2.7894 14358TIP3 H299649 0.746 11.780 11.874 -2.5924 -1.3488 -1.1883 14359TIP3 OH299650 1.472 1.254 9.466 -0.2721 -0.5407 -0.4748 14359TIP3 H199651 1.508 1.201 9.537 -1.2681 -0.7161 -0.0786 14359TIP3 H299652 1.487 1.345 9.493 1.6455 -0.5699 -1.2598 14360TIP3 OH299653 4.347 2.521 0.357 -0.1054 -0.3351 -0.1158 14360TIP3 H199654 4.429 2.559 0.388 0.6189 0.3798 -2.6743 14360TIP3 H299655 4.279 2.573 0.399 0.8364 1.6112 -0.8771 14361TIP3 OH299656 9.753 9.456 3.295 0.6657 -0.5179 0.5367 14361TIP3 H199657 9.774 9.472 3.387 -0.0783 -2.2545 1.0478 14361TIP3 H299658 9.661 9.430 3.295 0.8119 -1.0937 -0.6178 14362TIP3 OH299659 3.668 1.289 1.096 -0.2116 -0.1355 0.3373 14362TIP3 H199660 3.698 1.345 1.168 -0.8647 1.5494 -0.6401 14362TIP3 H299661 3.745 1.238 1.072 1.6409 3.0834 -1.2056 14363TIP3 OH299662 5.356 11.319 0.658 0.5685 0.0252 0.8918 14363TIP3 H199663 5.289 11.366 0.708 0.8870 1.0114 0.4140 14363TIP3 H299664 5.345 11.349 0.568 -0.7463 -2.5699 0.0655 14364TIP3 OH299665 0.926 3.183 8.294 -0.6686 0.1226 0.6759 14364TIP3 H199666 0.850 3.240 8.280 0.7486 1.8372 -0.4405 14364TIP3 H299667 0.967 3.176 8.208 -0.7271 -2.5781 0.8031 14365TIP3 OH299668 3.030 9.612 1.196 -0.9596 0.6911 0.4562 14365TIP3 H199669 2.943 9.629 1.161 -0.3139 -1.1689 -2.4250 14365TIP3 H299670 3.085 9.681 1.158 -0.5366 -0.4620 -1.1742 14366TIP3 OH299671 6.358 10.900 4.064 0.0360 0.1990 -0.2692 14366TIP3 H199672 6.352 10.989 4.029 -0.7432 -0.1030 -0.9334 14366TIP3 H299673 6.328 10.908 4.155 2.0886 0.9887 0.3889 14367TIP3 OH299674 6.324 0.708 8.429 0.1273 -0.0045 0.5452 14367TIP3 H199675 6.413 0.693 8.398 -0.2202 -1.1135 0.0437 14367TIP3 H299676 6.268 0.661 8.367 -0.7779 0.2087 1.1677 14368TIP3 OH299677 6.114 4.464 2.986 -0.0586 0.4120 0.3433 14368TIP3 H199678 6.187 4.436 2.932 1.4840 1.0613 1.9901 14368TIP3 H299679 6.107 4.398 3.054 -0.3024 0.9062 0.8104 14369TIP3 OH299680 8.634 7.400 11.208 -0.2431 0.1111 0.4542 14369TIP3 H199681 8.663 7.487 11.236 1.5116 -0.8086 1.7271 14369TIP3 H299682 8.617 7.352 11.289 0.7790 -1.3148 -0.1149 14370TIP3 OH299683 1.106 11.169 10.316 0.3932 0.4338 0.0890 14370TIP3 H199684 1.057 11.216 10.248 -1.6738 -1.4757 0.1680 14370TIP3 H299685 1.174 11.122 10.268 0.3422 0.8378 -0.3896 14371TIP3 OH299686 6.076 5.904 4.344 -0.6831 0.7233 -0.4235 14371TIP3 H199687 6.035 5.891 4.430 1.1849 0.7338 0.5352 14371TIP3 H299688 6.115 5.991 4.349 0.2221 0.3627 -0.9085 14372TIP3 OH299689 10.203 10.354 4.039 -0.2373 -0.3307 -0.0226 14372TIP3 H199690 10.198 10.299 4.117 -0.2448 -0.3714 -0.0512 14372TIP3 H299691 10.146 10.310 3.976 0.8721 -1.0959 -0.5310 14373TIP3 OH299692 3.242 1.097 0.818 -0.1958 -0.2425 -0.2422 14373TIP3 H199693 3.196 1.149 0.752 -2.3906 0.6787 1.8457 14373TIP3 H299694 3.334 1.116 0.804 -0.6030 0.0864 -2.8426 14374TIP3 OH299695 6.258 10.058 9.100 0.4516 0.5275 0.1051 14374TIP3 H199696 6.192 10.108 9.148 0.3269 2.2195 -1.6971 14374TIP3 H299697 6.257 9.971 9.140 -3.2673 0.2862 -0.2180 14375TIP3 OH299698 11.213 7.641 3.431 0.3444 0.2188 0.2158 14375TIP3 H199699 11.173 7.628 3.345 1.0768 -0.3288 -0.0499 14375TIP3 H299700 11.289 7.584 3.431 0.9364 0.9790 0.8463 14376TIP3 OH299701 2.998 11.496 12.173 -0.1156 0.4443 -0.2883 14376TIP3 H199702 2.973 11.454 12.090 -0.9407 0.7725 -0.2192 14376TIP3 H299703 3.039 11.578 12.147 2.8582 -0.9540 -0.4949 14377TIP3 OH299704 10.795 5.856 3.491 -0.1160 -0.2086 0.2294 14377TIP3 H199705 10.840 5.806 3.559 0.3214 1.1340 0.9424 14377TIP3 H299706 10.794 5.796 3.415 -0.1270 -1.5110 1.2167 14378TIP3 OH299707 2.558 9.792 10.134 -0.5270 -0.1238 -0.5844 14378TIP3 H199708 2.588 9.869 10.181 -1.7341 0.6338 -1.0062 14378TIP3 H299709 2.638 9.752 10.099 0.2566 0.0160 0.9799 14379TIP3 OH299710 7.192 2.705 12.047 0.2727 0.6820 0.4197 14379TIP3 H199711 7.144 2.718 12.128 1.3303 0.6428 1.0675 14379TIP3 H299712 7.139 2.642 11.997 -0.5363 0.9458 0.9335 14380TIP3 OH299713 2.888 6.152 9.433 -0.3871 0.1833 -0.3243 14380TIP3 H199714 2.856 6.068 9.401 1.6302 -0.5221 -0.5756 14380TIP3 H299715 2.853 6.216 9.371 -1.2705 -0.5359 -0.5906 14381TIP3 OH299716 1.344 10.161 12.886 -0.3925 -0.0654 0.4821 14381TIP3 H199717 1.290 10.235 12.858 -0.9661 -0.6658 -0.0314 14381TIP3 H299718 1.281 10.099 12.923 0.0220 -0.5101 0.4506 14382TIP3 OH299719 11.396 10.619 0.923 0.2898 0.4319 0.0706 14382TIP3 H199720 11.415 10.712 0.934 -1.8447 1.1922 -1.7204 14382TIP3 H299721 11.470 10.584 0.874 0.7545 1.3793 0.0795 14383TIP3 OH299722 9.115 4.053 8.463 0.6511 0.2940 -0.0134 14383TIP3 H199723 9.096 3.986 8.398 -1.4954 -1.4081 2.1523 14383TIP3 H299724 9.100 4.136 8.417 1.5459 -0.7061 -2.2633 14384TIP3 OH299725 2.279 0.089 4.299 -0.5757 0.4261 -0.5097 14384TIP3 H199726 2.201 0.050 4.340 0.1658 -0.8586 -0.2476 14384TIP3 H299727 2.287 0.044 4.215 -0.2695 0.7459 -0.6523 14385TIP3 OH299728 7.305 3.837 10.577 0.0890 0.9728 0.0335 14385TIP3 H199729 7.397 3.818 10.599 0.5380 3.0576 0.1575 14385TIP3 H299730 7.309 3.875 10.490 -0.8640 -0.2776 -0.5819 14386TIP3 OH299731 2.864 1.119 10.144 0.1604 0.3142 -0.1306 14386TIP3 H199732 2.946 1.168 10.138 0.3357 -0.0467 -0.7569 14386TIP3 H299733 2.858 1.072 10.061 -0.0176 -0.6994 0.4330 14387TIP3 OH299734 2.460 1.607 10.257 -0.1468 -0.1671 0.2532 14387TIP3 H199735 2.535 1.591 10.200 0.1079 2.2615 -0.2302 14387TIP3 H299736 2.444 1.523 10.300 0.7082 -1.6540 -2.1138 14388TIP3 OH299737 6.832 9.214 11.882 -0.3430 -0.0922 -0.1874 14388TIP3 H199738 6.860 9.151 11.815 1.2592 1.4557 -1.0715 14388TIP3 H299739 6.780 9.278 11.834 0.9715 1.1343 -0.0599 14389TIP3 OH299740 0.459 6.135 10.306 -0.0801 -0.1463 0.0995 14389TIP3 H199741 0.522 6.073 10.345 0.5202 -1.2414 -2.3968 14389TIP3 H299742 0.394 6.079 10.264 0.4872 0.8631 -2.2692 14390TIP3 OH299743 1.678 7.147 10.057 0.0708 -1.0837 0.9224 14390TIP3 H199744 1.631 7.214 10.106 -1.6746 -1.8663 0.3989 14390TIP3 H299745 1.629 7.066 10.073 -0.5547 -1.4054 -1.9375 14391TIP3 OH299746 6.669 9.074 9.575 -0.0902 -0.4678 -0.6906 14391TIP3 H199747 6.760 9.087 9.600 -0.2710 -0.9436 0.2554 14391TIP3 H299748 6.673 9.024 9.493 0.5001 0.2963 -1.1425 14392TIP3 OH299749 7.741 7.992 0.531 0.0893 -0.1547 0.4758 14392TIP3 H199750 7.705 8.078 0.509 1.2064 0.0617 -0.6239 14392TIP3 H299751 7.737 7.942 0.449 2.0326 -0.1766 0.3284 14393TIP3 OH299752 3.426 2.409 10.456 0.9651 -0.1778 0.3631 14393TIP3 H199753 3.497 2.423 10.519 2.4516 1.1445 -1.4852 14393TIP3 H299754 3.376 2.490 10.457 -0.4071 -0.9918 1.4276 14394TIP3 OH299755 6.113 0.945 8.650 -0.5321 -0.3256 0.4652 14394TIP3 H199756 6.022 0.973 8.643 -0.7513 -1.1384 -0.1505 14394TIP3 H299757 6.140 0.974 8.737 -0.3836 2.6834 -0.4688 14395TIP3 OH299758 3.658 8.398 0.398 -0.1614 -0.8429 -0.2605 14395TIP3 H199759 3.662 8.439 0.485 0.4166 -2.4519 0.5168 14395TIP3 H299760 3.733 8.436 0.351 0.3576 -0.9722 0.4363 14396TIP3 OH299761 1.449 7.032 11.908 0.3223 -0.4063 0.2562 14396TIP3 H199762 1.458 6.985 11.990 3.1255 -2.0230 -0.8489 14396TIP3 H299763 1.465 7.124 11.931 0.1183 -0.6988 1.6302 14397TIP3 OH299764 1.180 6.808 9.792 -0.1348 -0.5845 0.4966 14397TIP3 H199765 1.251 6.815 9.856 -0.2771 -1.9620 0.8429 14397TIP3 H299766 1.225 6.791 9.709 0.0428 1.0410 0.2424 14398TIP3 OH299767 3.554 5.314 12.343 0.3201 -0.4932 0.5607 14398TIP3 H199768 3.601 5.230 12.343 1.1673 -0.0469 -0.4677 14398TIP3 H299769 3.608 5.371 12.288 -1.7338 -0.1167 -1.1750 14399TIP3 OH299770 6.591 3.297 2.765 0.2487 0.5559 -0.5511 14399TIP3 H199771 6.548 3.375 2.727 -0.0243 0.0957 -1.2055 14399TIP3 H299772 6.548 3.223 2.722 0.5168 0.0391 0.0612 14400TIP3 OH299773 4.115 0.601 10.657 -0.4516 -0.3240 0.1080 14400TIP3 H199774 4.167 0.636 10.729 -3.1858 1.5472 1.3906 14400TIP3 H299775 4.081 0.518 10.690 0.6434 -0.9370 -0.2521 14401TIP3 OH299776 2.695 8.256 2.856 -0.1278 -0.0221 0.1107 14401TIP3 H199777 2.772 8.216 2.897 0.3658 1.4059 0.6110 14401TIP3 H299778 2.699 8.348 2.882 0.2667 1.0222 -3.1951 14402TIP3 OH299779 6.965 8.403 2.944 0.4371 -0.0703 -0.3994 14402TIP3 H199780 6.911 8.330 2.912 -0.4601 0.7506 -0.7881 14402TIP3 H299781 6.954 8.399 3.039 -0.0646 -0.0996 -0.4542 14403TIP3 OH299782 10.904 4.351 3.588 -0.1282 0.2266 0.5188 14403TIP3 H199783 10.959 4.294 3.641 -1.7587 -0.3209 1.7000 14403TIP3 H299784 10.818 4.309 3.587 -0.9114 1.7263 -0.1015 14404TIP3 OH299785 7.194 10.873 3.529 -0.4773 0.0839 -0.0420 14404TIP3 H199786 7.171 10.780 3.527 1.1976 -0.3938 0.4656 14404TIP3 H299787 7.137 10.915 3.465 0.0773 -1.6302 -1.7368 14405TIP3 OH299788 11.459 5.612 12.987 -0.3111 -0.2014 -0.2210 14405TIP3 H199789 11.389 5.547 12.999 0.5888 -1.0041 0.8936 14405TIP3 H299790 11.433 5.685 13.044 1.1941 -1.7464 2.6552 14406TIP3 OH299791 9.871 0.780 2.163 -0.5138 -0.1721 0.1886 14406TIP3 H199792 9.959 0.752 2.136 -0.1600 0.8370 0.2726 14406TIP3 H299793 9.842 0.710 2.222 -0.5804 -1.5098 -1.3499 14407TIP3 OH299794 4.542 10.571 2.703 -0.0706 -0.1351 -0.2352 14407TIP3 H199795 4.626 10.611 2.678 0.0569 0.6130 1.2491 14407TIP3 H299796 4.561 10.478 2.712 0.0299 -0.3367 -2.1347 14408TIP3 OH299797 1.830 2.934 12.340 -0.4720 -0.5130 0.2664 14408TIP3 H199798 1.742 2.927 12.305 -1.2710 0.5450 1.9380 14408TIP3 H299799 1.866 3.013 12.299 -0.2525 -1.0054 -0.4974 14409TIP3 OH299800 0.354 3.234 11.617 0.1293 0.6411 -0.3063 14409TIP3 H199801 0.373 3.143 11.594 -1.3720 0.1045 0.4401 14409TIP3 H299802 0.292 3.263 11.550 1.0381 1.3143 -0.8694 14410TIP3 OH299803 3.268 11.076 11.510 -0.1672 0.2268 0.2260 14410TIP3 H199804 3.231 11.163 11.498 0.5680 0.6158 0.7707 14410TIP3 H299805 3.244 11.052 11.600 -2.8424 -1.3422 -0.7843 14411TIP3 OH299806 3.418 11.564 11.206 -0.0511 0.4075 0.1172 14411TIP3 H199807 3.472 11.641 11.221 -0.0838 0.0845 2.3841 14411TIP3 H299808 3.328 11.595 11.216 -0.1301 0.3277 -0.3352 14412TIP3 OH299809 1.175 3.904 10.674 0.1831 0.0079 0.1547 14412TIP3 H199810 1.204 3.816 10.698 -1.2355 -0.1683 1.3489 14412TIP3 H299811 1.226 3.962 10.731 -2.0692 -0.3321 2.7233 14413TIP3 OH299812 2.001 10.477 2.735 -0.7574 0.4970 0.4130 14413TIP3 H199813 2.032 10.413 2.670 -0.4831 0.9900 0.0497 14413TIP3 H299814 1.976 10.553 2.683 -0.1086 1.0679 0.9191 14414TIP3 OH299815 8.523 5.459 3.573 0.4798 0.1606 -0.2312 14414TIP3 H199816 8.542 5.388 3.512 -0.4952 0.1982 -0.5982 14414TIP3 H299817 8.483 5.527 3.519 -1.8279 -0.4088 0.6549 14415TIP3 OH299818 11.537 5.244 11.530 0.1970 0.1630 -0.5073 14415TIP3 H199819 11.464 5.304 11.523 0.4511 0.3293 -1.9935 14415TIP3 H299820 11.501 5.166 11.574 -0.1720 1.2740 1.2688 14416TIP3 OH299821 5.823 2.930 0.909 0.2707 -0.0745 0.1093 14416TIP3 H199822 5.904 2.973 0.881 -0.4078 0.6907 -0.7379 14416TIP3 H299823 5.801 2.972 0.991 0.4658 0.0645 0.0918 14417TIP3 OH299824 10.397 11.858 9.959 0.3666 0.5078 0.0187 14417TIP3 H199825 10.383 11.857 10.054 -1.1976 -0.2934 -0.1865 14417TIP3 H299826 10.391 11.951 9.936 -1.8566 0.5350 0.4132 14418TIP3 OH299827 3.235 10.013 2.499 0.5425 0.6442 0.2932 14418TIP3 H199828 3.228 9.936 2.444 0.8355 -0.3253 1.5537 14418TIP3 H299829 3.226 10.087 2.439 -0.1338 -0.3588 -0.8896 14419TIP3 OH299830 9.941 1.755 1.569 -0.2681 0.5395 -0.3782 14419TIP3 H199831 9.898 1.716 1.493 1.0331 -1.0170 -0.3783 14419TIP3 H299832 9.908 1.705 1.644 -0.0122 0.7239 -0.1399 14420TIP3 OH299833 10.796 3.006 2.599 0.6222 0.2967 -0.1697 14420TIP3 H199834 10.701 3.017 2.599 0.6541 0.7021 -1.6490 14420TIP3 H299835 10.829 3.092 2.626 0.5857 0.2154 0.1438 14421TIP3 OH299836 1.670 10.922 10.793 -0.6782 0.7548 0.2753 14421TIP3 H199837 1.656 10.869 10.871 -0.6619 0.1449 -0.1276 14421TIP3 H299838 1.707 10.861 10.729 -3.1984 0.5325 -1.1270 14422TIP3 OH299839 3.428 10.822 8.619 0.2659 0.2046 -0.0126 14422TIP3 H199840 3.340 10.843 8.587 0.1327 -0.4102 -0.0561 14422TIP3 H299841 3.436 10.728 8.607 0.8195 0.2121 0.2827 14423TIP3 OH299842 7.230 10.829 11.751 -0.2683 -0.3628 -0.8322 14423TIP3 H199843 7.280 10.803 11.673 0.7472 -1.7620 0.2112 14423TIP3 H299844 7.139 10.834 11.721 0.0780 -1.0054 -2.0785 14424TIP3 OH299845 9.988 2.583 9.423 0.0134 -0.0062 0.0056 14424TIP3 H199846 10.004 2.625 9.508 0.1194 1.2295 -0.5974 14424TIP3 H299847 9.892 2.583 9.415 0.0415 1.6980 -0.7155 14425TIP3 OH299848 0.396 4.658 1.952 -0.0888 -0.0601 -0.4435 14425TIP3 H199849 0.303 4.663 1.932 -0.6666 -0.6756 1.7313 14425TIP3 H299850 0.427 4.749 1.950 -1.4797 0.5468 1.6362 14426TIP3 OH299851 1.251 7.908 10.254 -0.4522 0.1254 -0.1041 14426TIP3 H199852 1.231 8.002 10.255 0.5221 0.3566 -0.3717 14426TIP3 H299853 1.345 7.905 10.236 -0.6776 -0.9348 -1.1897 14427TIP3 OH299854 11.136 10.530 2.779 0.0079 -0.3661 -0.1791 14427TIP3 H199855 11.099 10.572 2.857 0.5024 -0.1520 -0.0562 14427TIP3 H299856 11.065 10.534 2.714 -0.5871 -1.0221 0.4173 14428TIP3 OH299857 8.993 8.629 12.778 -0.0708 0.8164 -0.2031 14428TIP3 H199858 8.985 8.701 12.716 -1.1473 1.5281 0.7253 14428TIP3 H299859 8.993 8.672 12.864 1.2043 -0.1537 0.3166 14429TIP3 OH299860 9.886 9.891 2.829 -0.5125 -0.1701 0.2928 14429TIP3 H199861 9.955 9.825 2.841 -1.2968 -0.9082 0.8630 14429TIP3 H299862 9.806 9.847 2.856 -1.0837 0.9745 0.5161 14430TIP3 OH299863 11.377 8.146 10.267 -0.5547 0.4600 -0.0749 14430TIP3 H199864 11.463 8.188 10.257 -0.4954 1.6709 3.7322 14430TIP3 H299865 11.393 8.073 10.327 -1.9488 -0.4281 -0.7339 14431TIP3 OH299866 7.977 9.875 11.357 -0.5978 -0.8740 -0.2190 14431TIP3 H199867 8.072 9.871 11.345 -0.6776 0.6169 -1.5243 14431TIP3 H299868 7.954 9.967 11.346 -2.0391 -0.9542 1.5797 14432TIP3 OH299869 5.534 11.557 2.907 0.2960 0.3199 -0.0494 14432TIP3 H199870 5.538 11.463 2.927 1.9042 0.3156 -0.2123 14432TIP3 H299871 5.562 11.563 2.816 0.3820 0.9668 0.0163 14433TIP3 OH299872 1.168 8.782 4.591 -0.0921 -0.6152 -0.0576 14433TIP3 H199873 1.121 8.711 4.548 -0.0931 -0.0270 -1.0635 14433TIP3 H299874 1.121 8.797 4.672 0.1102 -1.9802 0.3292 14434TIP3 OH299875 3.970 2.310 10.268 -0.7680 -0.4509 -0.2877 14434TIP3 H199876 3.945 2.315 10.176 -1.9485 1.8082 0.1093 14434TIP3 H299877 4.042 2.373 10.277 0.1443 -1.5032 0.1431 14435TIP3 OH299878 10.635 4.646 10.878 0.0522 -0.0973 -0.0929 14435TIP3 H199879 10.567 4.609 10.823 0.7200 -2.6866 0.7090 14435TIP3 H299880 10.692 4.693 10.816 -0.9978 -0.1071 -1.1081 14436TIP3 OH299881 2.412 4.783 9.380 -0.0564 -0.3595 -0.4523 14436TIP3 H199882 2.349 4.819 9.442 -0.0053 0.4238 -0.8412 14436TIP3 H299883 2.381 4.694 9.364 -0.5788 -0.2702 0.0149 14437TIP3 OH299884 9.307 2.129 1.474 -0.0187 0.2052 0.2267 14437TIP3 H199885 9.337 2.172 1.394 -0.1064 -0.8778 -0.4183 14437TIP3 H299886 9.296 2.200 1.537 -0.8486 1.2137 -0.9958 14438TIP3 OH299887 0.396 10.377 8.760 0.3759 0.2235 -0.1340 14438TIP3 H199888 0.312 10.333 8.756 0.7726 -0.6290 0.5616 14438TIP3 H299889 0.447 10.340 8.688 -0.1855 1.5077 -1.2175 14439TIP3 OH299890 0.755 1.039 8.494 0.4118 -0.4737 -0.0185 14439TIP3 H199891 0.825 1.010 8.436 1.9059 -0.4561 1.7149 14439TIP3 H299892 0.737 0.964 8.550 0.5929 0.2375 1.0034 14440TIP3 OH299893 1.997 8.401 10.762 -0.4647 0.6689 0.2915 14440TIP3 H199894 2.011 8.488 10.725 0.1086 -0.1710 -1.6154 14440TIP3 H299895 1.903 8.397 10.780 -0.6422 1.4047 -0.4079 14441TIP3 OH299896 6.088 2.666 10.072 0.1777 0.3559 -0.1909 14441TIP3 H199897 6.098 2.760 10.063 -0.7859 0.4689 -0.1638 14441TIP3 H299898 6.001 2.647 10.038 0.3624 -0.5286 -0.2125 14442TIP3 OH299899 3.752 10.200 8.966 -0.1788 -0.3586 0.5902 14442TIP3 H199900 3.808 10.180 9.040 1.4093 -0.5083 -0.6024 14442TIP3 H299901 3.680 10.137 8.972 1.8271 -2.8591 -0.0133 14443TIP3 OH299902 6.143 3.303 0.630 0.0605 0.5014 0.0608 14443TIP3 H199903 6.079 3.309 0.701 -1.3253 1.4967 -1.2005 14443TIP3 H299904 6.198 3.380 0.641 0.1112 0.4364 0.2780 14444TIP3 OH299905 11.776 1.181 8.721 0.6585 -0.1842 0.3677 14444TIP3 H199906 11.843 1.215 8.781 1.9176 0.0824 -1.1348 14444TIP3 H299907 11.812 1.196 8.634 0.0130 -2.8381 -0.4502 14445TIP3 OH299908 9.761 10.488 12.637 -0.2944 0.0254 -0.6052 14445TIP3 H199909 9.831 10.422 12.635 0.5977 0.8199 1.7029 14445TIP3 H299910 9.733 10.494 12.545 -0.7263 -3.8054 -0.9042 14446TIP3 OH299911 9.565 5.384 10.710 -0.7513 0.1132 0.4396 14446TIP3 H199912 9.535 5.308 10.660 -0.2532 0.6064 -0.6505 14446TIP3 H299913 9.579 5.351 10.799 2.2038 -1.8086 -0.5895 14447TIP3 OH299914 5.263 8.231 2.659 -0.5309 0.2827 0.4517 14447TIP3 H199915 5.183 8.237 2.607 -0.2918 -0.2805 0.0098 14447TIP3 H299916 5.267 8.314 2.706 0.6430 2.0063 -2.4644 14448TIP3 OH299917 10.310 0.200 9.862 -0.1047 0.6918 -0.3284 14448TIP3 H199918 10.244 0.231 9.800 -0.7776 -0.4832 -0.2303 14448TIP3 H299919 10.384 0.260 9.850 -1.1775 2.0481 -0.4224 14449TIP3 OH299920 9.539 6.997 11.234 0.3024 0.9479 0.1184 14449TIP3 H199921 9.552 7.065 11.169 -1.5394 1.3028 0.0805 14449TIP3 H299922 9.579 6.919 11.196 0.5493 1.4947 -0.7681 14450TIP3 OH299923 8.427 11.541 3.102 0.8268 -0.2562 -0.1487 14450TIP3 H199924 8.395 11.628 3.077 2.6729 0.1654 -1.1832 14450TIP3 H299925 8.352 11.483 3.086 -0.3976 1.1003 0.4487 14451TIP3 OH299926 10.556 8.132 2.983 -0.0499 0.5684 -0.6966 14451TIP3 H199927 10.485 8.192 3.004 0.7953 1.2362 0.3088 14451TIP3 H299928 10.522 8.079 2.910 -1.6405 0.7321 -0.1022 14452TIP3 OH299929 2.124 0.569 3.779 0.3328 0.2204 0.1535 14452TIP3 H199930 2.185 0.568 3.853 0.3927 -0.9343 0.1072 14452TIP3 H299931 2.079 0.485 3.784 0.0412 0.3037 -0.8784 14453TIP3 OH299932 11.127 1.885 3.706 0.4818 -0.6753 1.2218 14453TIP3 H199933 11.106 1.808 3.653 -1.7241 -0.0258 1.0255 14453TIP3 H299934 11.050 1.897 3.762 0.1117 2.1361 0.2911 14454TIP3 OH299935 3.361 11.850 4.849 -0.0126 -0.1402 -0.1384 14454TIP3 H199936 3.420 11.894 4.788 0.2137 -1.2003 -0.7101 14454TIP3 H299937 3.372 11.756 4.831 0.9592 -0.5906 2.3262 14455TIP3 OH299938 1.935 4.784 0.095 -0.2944 -0.4403 0.1253 14455TIP3 H199939 1.947 4.803 0.002 -0.5844 -1.4081 -0.1184 14455TIP3 H299940 1.849 4.819 0.116 -0.0170 0.2441 0.1716 14456TIP3 OH299941 6.846 1.708 11.590 -0.3458 -0.6301 -0.2923 14456TIP3 H199942 6.866 1.795 11.625 -2.9658 -0.0960 0.1385 14456TIP3 H299943 6.842 1.652 11.668 -1.8647 -0.3887 -0.1681 14457TIP3 OH299944 4.374 2.311 3.984 0.3813 0.3424 0.0157 14457TIP3 H199945 4.388 2.256 3.907 1.2199 -1.4723 1.3977 14457TIP3 H299946 4.462 2.329 4.017 -0.0066 -0.6033 1.6704 14458TIP3 OH299947 7.403 8.047 8.387 -0.3044 0.0500 0.0774 14458TIP3 H199948 7.493 8.077 8.403 -0.4742 -0.6753 2.9576 14458TIP3 H299949 7.349 8.125 8.403 -0.2797 0.1267 -0.2110 14459TIP3 OH299950 3.770 6.199 9.648 -0.6157 -0.0774 -0.4235 14459TIP3 H199951 3.756 6.106 9.667 -1.3030 0.2476 0.7650 14459TIP3 H299952 3.864 6.213 9.659 -0.3052 -0.8936 -1.8829 14460TIP3 OH299953 2.601 0.999 10.073 0.1075 -0.3998 0.0716 14460TIP3 H199954 2.565 1.088 10.084 -1.6825 -0.9978 -0.5623 14460TIP3 H299955 2.674 1.010 10.013 -0.8572 0.5007 -0.9920 14461TIP3 OH299956 9.445 8.515 9.174 -0.1189 0.5589 0.5054 14461TIP3 H199957 9.371 8.499 9.232 -0.1696 1.9183 0.8416 14461TIP3 H299958 9.504 8.571 9.225 0.7021 0.2573 -0.0955 14462TIP3 OH299959 5.606 3.778 0.512 -0.2308 0.5769 0.2841 14462TIP3 H199960 5.590 3.708 0.448 1.5997 0.2199 0.1609 14462TIP3 H299961 5.578 3.741 0.595 0.6738 -0.3020 0.2107 14463TIP3 OH299962 3.664 10.413 12.613 0.2870 0.5482 -0.0422 14463TIP3 H199963 3.620 10.473 12.674 2.6871 -0.5437 2.9983 14463TIP3 H299964 3.755 10.443 12.611 1.5737 -2.8090 1.5303 14464TIP3 OH299965 5.440 10.361 1.304 0.8274 0.3058 0.2996 14464TIP3 H199966 5.379 10.296 1.339 0.8887 -0.2485 -0.6017 14464TIP3 H299967 5.394 10.401 1.231 1.3730 0.1704 -0.1330 14465TIP3 OH299968 10.740 5.891 0.150 0.0440 -0.5306 0.3338 14465TIP3 H199969 10.713 5.801 0.166 -2.1309 0.0062 0.0692 14465TIP3 H299970 10.707 5.939 0.227 -0.5647 0.3136 -0.4372 14466TIP3 OH299971 0.796 8.238 3.940 -0.3533 -0.4290 0.1017 14466TIP3 H199972 0.766 8.200 3.857 -1.2844 0.3927 0.0445 14466TIP3 H299973 0.768 8.175 4.006 -0.6403 -0.5254 -0.1083 14467TIP3 OH299974 4.945 9.080 11.802 -0.2180 -0.1051 0.4535 14467TIP3 H199975 5.026 9.053 11.845 -0.7540 1.3743 2.5323 14467TIP3 H299976 4.879 9.075 11.871 -1.3269 1.4503 -0.4380 14468TIP3 OH299977 3.566 1.116 3.959 0.8680 0.1165 -0.3488 14468TIP3 H199978 3.569 1.132 4.053 0.1769 0.3217 -0.3569 14468TIP3 H299979 3.518 1.191 3.923 -1.4368 -1.3556 -0.5249 14469TIP3 OH299980 8.587 6.581 3.672 0.5616 -0.0761 -0.2714 14469TIP3 H199981 8.586 6.676 3.686 0.5107 -0.1554 0.2788 14469TIP3 H299982 8.678 6.556 3.684 0.3627 -0.2885 0.9657 14470TIP3 OH299983 7.071 1.033 0.994 -0.4697 -0.3537 0.6052 14470TIP3 H199984 7.053 1.125 1.015 -0.3023 -0.3024 0.5282 14470TIP3 H299985 6.993 0.986 1.023 -0.5788 -0.1801 0.5953 14471TIP3 OH299986 9.976 3.523 9.821 0.0253 -0.3225 0.0580 14471TIP3 H199987 9.938 3.560 9.741 -0.7131 0.3392 0.7063 14471TIP3 H299988 9.912 3.542 9.889 0.8748 -0.4410 0.9026 14472TIP3 OH299989 5.929 9.752 9.239 0.0712 -0.5157 -0.2915 14472TIP3 H199990 6.003 9.702 9.273 0.6563 0.9942 0.7576 14472TIP3 H299991 5.881 9.780 9.317 0.4782 1.5893 -0.7172 14473TIP3 OH299992 3.236 8.599 12.766 -0.0634 0.6557 0.0664 14473TIP3 H199993 3.222 8.688 12.798 2.0208 1.1976 -0.3961 14473TIP3 H299994 3.244 8.546 12.845 -2.4109 0.6253 0.3538 14474TIP3 OH299995 2.962 6.274 1.389 0.3619 -0.7785 0.4921 14474TIP3 H199996 3.027 6.247 1.324 1.5579 0.9615 0.8857 14474TIP3 H299997 2.883 6.224 1.367 1.3174 -1.6845 -1.0550 14475TIP3 OH299998 8.104 10.073 4.183 0.4455 -0.2545 0.1206 14475TIP3 H199999 8.186 10.070 4.232 0.7242 1.2002 -0.1857 14475TIP3 H2 0 8.036 10.058 4.248 0.9059 -0.1076 0.6385 14476TIP3 OH2 1 5.789 8.926 2.799 -1.0239 0.0545 0.0525 14476TIP3 H1 2 5.879 8.925 2.831 -0.7214 -0.7706 -0.7644 14476TIP3 H2 3 5.795 8.970 2.714 -1.4421 0.2749 0.1386 14477TIP3 OH2 4 8.734 9.874 2.410 -0.2666 0.6183 -0.1259 14477TIP3 H1 5 8.760 9.956 2.368 2.6707 0.8172 1.8483 14477TIP3 H2 6 8.808 9.815 2.396 -1.1129 -0.7646 0.9779 14478TIP3 OH2 7 1.487 2.888 2.524 0.2174 0.3943 -0.2921 14478TIP3 H1 8 1.508 2.944 2.598 1.0952 1.6116 -1.4133 14478TIP3 H2 9 1.569 2.844 2.502 0.3702 1.1916 -1.4368 14479TIP3 OH2 10 2.573 3.317 11.471 -0.0317 -0.2883 0.1789 14479TIP3 H1 11 2.527 3.386 11.423 0.3013 0.6435 1.1524 14479TIP3 H2 12 2.652 3.360 11.505 1.5905 -1.8354 -1.4041 14480TIP3 OH2 13 11.909 5.968 3.509 -0.0738 0.2164 0.1140 14480TIP3 H1 14 11.897 5.923 3.593 0.6759 1.2200 0.7723 14480TIP3 H2 15 11.846 6.040 3.511 1.1566 1.3152 0.5992 14481TIP3 OH2 16 8.879 8.342 0.034 0.6195 0.3101 -0.5988 14481TIP3 H1 17 8.922 8.400 0.096 0.9152 -0.5312 -0.0037 14481TIP3 H2 18 8.786 8.360 0.044 0.7449 1.2568 -1.0098 14482TIP3 OH2 19 11.132 9.257 11.659 0.3918 0.4166 0.5169 14482TIP3 H1 20 11.038 9.256 11.678 0.4940 -0.2199 1.0237 14482TIP3 H2 21 11.159 9.347 11.678 0.0052 0.4369 0.9936 14483TIP3 OH2 22 7.668 1.198 1.509 0.2575 -0.0701 -0.0942 14483TIP3 H1 23 7.682 1.226 1.419 0.1772 0.3929 0.0349 14483TIP3 H2 24 7.633 1.109 1.501 -0.4301 0.2315 -0.5512 14484TIP3 OH2 25 5.644 4.044 1.147 0.2568 -0.1003 -0.1288 14484TIP3 H1 26 5.721 4.090 1.113 -0.0370 1.2768 0.9773 14484TIP3 H2 27 5.606 4.105 1.210 -0.4648 -1.6642 1.0157 14485TIP3 OH2 28 5.048 7.855 2.716 -0.0556 -0.0178 0.0997 14485TIP3 H1 29 4.982 7.794 2.682 -0.9629 -0.1691 1.9964 14485TIP3 H2 30 5.003 7.938 2.724 0.5674 0.3846 -0.4188 14486TIP3 OH2 31 11.304 11.643 3.332 0.0640 -0.5332 0.3786 14486TIP3 H1 32 11.386 11.605 3.366 1.1470 0.7247 -0.7042 14486TIP3 H2 33 11.316 11.737 3.342 -1.1342 -0.3180 -0.0995 14487TIP3 OH2 34 2.495 0.499 11.868 -0.0082 -0.0771 -0.1399 14487TIP3 H1 35 2.467 0.579 11.913 2.5282 0.0603 1.3849 14487TIP3 H2 36 2.482 0.430 11.932 -1.5249 -0.8306 -1.2091 14488TIP3 OH2 37 3.341 0.317 3.821 0.0279 -0.6514 -0.1864 14488TIP3 H1 38 3.269 0.336 3.761 -1.6924 -2.1128 1.2899 14488TIP3 H2 39 3.400 0.392 3.813 -1.9551 0.9121 -1.0078 14489TIP3 OH2 40 6.171 0.564 8.781 0.8387 0.0382 0.3256 14489TIP3 H1 41 6.114 0.538 8.709 1.8134 -2.2459 0.3054 14489TIP3 H2 42 6.145 0.654 8.801 0.7111 0.8855 -3.0356 14490TIP3 OH2 43 4.641 2.390 3.575 0.2930 -0.1319 0.6399 14490TIP3 H1 44 4.696 2.455 3.619 1.8346 0.2491 -1.7081 14490TIP3 H2 45 4.700 2.317 3.558 -0.8193 -1.1557 1.0341 14491TIP3 OH2 46 6.946 7.709 12.196 -0.1962 0.0507 -0.0647 14491TIP3 H1 47 7.004 7.641 12.162 -1.4594 -2.1544 1.8673 14491TIP3 H2 48 6.888 7.731 12.124 0.0330 -1.1673 -0.6334 14492TIP3 OH2 49 6.629 9.371 2.667 0.1567 -0.7553 -0.1674 14492TIP3 H1 50 6.639 9.369 2.763 0.6683 0.1970 -0.1960 14492TIP3 H2 51 6.575 9.448 2.650 1.1887 -0.1352 -0.7318 14493TIP3 OH2 52 1.202 7.275 2.823 0.4068 -0.0583 -0.2084 14493TIP3 H1 53 1.147 7.232 2.757 1.0202 -0.8970 -0.1920 14493TIP3 H2 54 1.230 7.357 2.782 -1.6560 0.8847 0.1656 14494TIP3 OH2 55 3.135 6.492 11.829 0.1875 -0.0059 0.3775 14494TIP3 H1 56 3.104 6.473 11.918 -0.7973 0.3445 0.1257 14494TIP3 H2 57 3.169 6.580 11.834 0.6595 -0.1973 0.5370 14495TIP3 OH2 58 2.938 11.030 9.708 0.0074 0.5418 -0.3980 14495TIP3 H1 59 2.952 11.096 9.776 -0.4395 1.7766 -1.4538 14495TIP3 H2 60 3.007 11.048 9.643 0.1009 -0.2722 -0.5311 14496TIP3 OH2 61 0.149 6.037 0.658 0.1318 0.0955 0.3187 14496TIP3 H1 62 0.185 6.050 0.571 -1.9679 0.1324 -0.5988 14496TIP3 H2 63 0.119 6.124 0.685 -0.8729 -0.2288 0.2887 14497TIP3 OH2 64 5.012 5.934 11.813 0.2946 0.2094 0.0382 14497TIP3 H1 65 5.055 5.979 11.886 0.0637 0.5723 -0.0469 14497TIP3 H2 66 5.076 5.870 11.782 1.2460 1.5718 -0.8869 14498TIP3 OH2 67 9.593 5.869 2.471 -0.4355 -0.4953 -0.0484 14498TIP3 H1 68 9.548 5.901 2.550 0.5152 -1.0764 0.7549 14498TIP3 H2 69 9.584 5.774 2.475 -0.5277 -0.5155 -0.7348 14499TIP3 OH2 70 5.463 5.399 10.628 0.1485 -0.2052 -0.1160 14499TIP3 H1 71 5.526 5.334 10.595 0.8891 -0.2481 1.3274 14499TIP3 H2 72 5.451 5.376 10.720 -1.3531 0.3259 -0.1589 14500TIP3 OH2 73 8.292 0.475 12.785 -0.6692 -0.6306 -0.0116 14500TIP3 H1 74 8.203 0.447 12.764 -0.2883 -1.8680 -0.0794 14500TIP3 H2 75 8.296 0.474 12.881 -0.2291 -2.3606 -0.0122 14501TIP3 OH2 76 0.865 4.610 8.607 -0.5235 0.2097 -0.5782 14501TIP3 H1 77 0.901 4.698 8.617 1.1049 -0.6950 3.6156 14501TIP3 H2 78 0.777 4.615 8.643 -0.6532 0.2390 -0.8989 14502TIP3 OH2 79 8.574 4.314 1.635 -0.4394 -0.5343 0.0731 14502TIP3 H1 80 8.551 4.331 1.726 0.4144 2.2504 -0.1368 14502TIP3 H2 81 8.592 4.221 1.632 2.2784 -0.3243 3.4425 14503TIP3 OH2 82 11.574 3.014 1.515 0.1094 -0.2755 0.3157 14503TIP3 H1 83 11.587 3.038 1.423 0.1979 0.3614 0.4949 14503TIP3 H2 84 11.654 3.043 1.559 0.7686 -1.9693 0.3424 14504TIP3 OH2 85 2.775 3.652 4.379 -0.1197 -0.1059 0.0314 14504TIP3 H1 86 2.702 3.698 4.420 -0.2966 -0.3571 -0.0014 14504TIP3 H2 87 2.852 3.704 4.402 -0.4894 1.1580 -1.3699 14505TIP3 OH2 88 6.725 8.120 2.954 0.0867 -0.4317 -0.0749 14505TIP3 H1 89 6.640 8.140 2.995 -0.5595 -1.4458 -0.8912 14505TIP3 H2 90 6.721 8.163 2.869 -0.2304 -1.7283 -0.7358 14506TIP3 OH2 91 8.426 5.435 1.852 0.2451 -0.1585 -0.0493 14506TIP3 H1 92 8.370 5.464 1.924 0.2592 1.6782 -0.7306 14506TIP3 H2 93 8.369 5.382 1.797 -0.2565 -0.0152 0.3285 14507TIP3 OH2 94 4.537 2.524 12.739 -0.1156 0.3493 -0.5781 14507TIP3 H1 95 4.605 2.527 12.672 1.1378 0.5594 0.6735 14507TIP3 H2 96 4.500 2.613 12.739 0.8025 0.7413 -0.0731 14508TIP3 OH2 97 2.340 11.186 0.664 -0.0532 0.2979 0.1730 14508TIP3 H1 98 2.435 11.197 0.663 -0.0993 0.7905 -0.8742 14508TIP3 H2 99 2.314 11.204 0.754 0.8077 0.5555 0.3758 14509TIP3 OH2 100 1.954 9.228 8.605 0.0657 -0.4680 -0.0848 14509TIP3 H1 101 1.926 9.223 8.696 0.3642 -0.9813 -0.0156 14509TIP3 H2 102 1.873 9.237 8.555 -0.0744 0.1801 0.2525 14510TIP3 OH2 103 7.307 3.818 3.114 0.2409 0.2083 0.6501 14510TIP3 H1 104 7.298 3.819 3.209 0.8168 0.3192 0.7055 14510TIP3 H2 105 7.294 3.726 3.089 -0.3794 0.2531 0.7824 14511TIP3 OH2 106 2.653 5.269 3.216 0.2970 -0.3154 -0.5354 14511TIP3 H1 107 2.737 5.299 3.180 2.0980 -0.2699 3.1994 14511TIP3 H2 108 2.655 5.174 3.205 1.5294 -0.4577 0.7479 14512TIP3 OH2 109 5.562 5.935 0.202 -0.4187 -0.0407 -0.0327 14512TIP3 H1 110 5.571 5.885 0.284 1.0951 -1.5766 -1.0839 14512TIP3 H2 111 5.615 6.013 0.216 -1.1140 0.2955 0.8585 14513TIP3 OH2 112 1.566 9.187 12.683 -0.4304 0.1531 -0.0805 14513TIP3 H1 113 1.572 9.124 12.612 -1.5746 0.8382 -0.8110 14513TIP3 H2 114 1.528 9.138 12.756 -0.6371 -0.1756 -0.4079 14514TIP3 OH2 115 8.934 2.168 11.592 -0.4552 0.2983 0.1699 14514TIP3 H1 116 8.941 2.110 11.516 -0.0452 0.2209 0.2651 14514TIP3 H2 117 8.966 2.253 11.561 0.2038 0.1377 0.3933 14515TIP3 OH2 118 0.028 7.372 9.992 0.4038 -1.4816 0.3351 14515TIP3 H1 119 -0.039 7.430 10.030 -0.3514 1.0590 -4.1393 14515TIP3 H2 120 0.097 7.431 9.965 0.9057 -3.0256 -1.9780 14516TIP3 OH2 121 11.206 2.677 11.225 -0.0437 -0.1961 0.4911 14516TIP3 H1 122 11.130 2.661 11.281 0.2759 -2.9771 0.2747 14516TIP3 H2 123 11.266 2.727 11.280 -1.8016 1.7089 0.7979 14517TIP3 OH2 124 11.683 9.250 4.681 -0.0367 0.0005 0.5193 14517TIP3 H1 125 11.599 9.275 4.721 -0.4413 1.0266 -0.8945 14517TIP3 H2 126 11.746 9.312 4.718 -0.4534 1.1066 -0.5316 14518TIP3 OH2 127 6.740 7.519 11.986 -0.0024 -0.3123 -0.1275 14518TIP3 H1 128 6.680 7.445 11.980 1.7494 -1.6398 -3.4060 14518TIP3 H2 129 6.827 7.480 11.995 1.0123 1.2729 -2.1678 14519TIP3 OH2 130 2.203 10.654 2.381 -0.2445 -0.0676 0.2284 14519TIP3 H1 131 2.284 10.705 2.380 0.2651 -0.8432 0.4230 14519TIP3 H2 132 2.176 10.650 2.289 -1.0073 1.6261 0.3527 14520TIP3 OH2 133 4.174 8.693 10.037 0.2062 -0.0837 -0.1016 14520TIP3 H1 134 4.100 8.642 10.068 -0.0266 -0.3435 -1.0563 14520TIP3 H2 135 4.245 8.671 10.097 -0.7649 1.0738 1.5576 14521TIP3 OH2 136 2.066 10.932 0.753 0.2156 0.0224 0.0601 14521TIP3 H1 137 2.040 11.000 0.814 0.1472 -1.1588 1.4083 14521TIP3 H2 138 2.035 10.962 0.668 -2.1150 0.4821 0.9982 14522TIP3 OH2 139 10.399 7.211 11.141 0.3355 0.2256 -0.7161 14522TIP3 H1 140 10.361 7.292 11.108 -1.8601 0.4243 1.9159 14522TIP3 H2 141 10.344 7.142 11.105 0.2452 0.1718 -0.4823 14523TIP3 OH2 142 5.952 9.081 9.148 0.0736 -0.5024 -0.2637 14523TIP3 H1 143 5.884 9.147 9.165 -0.1027 -0.6537 -0.3849 14523TIP3 H2 144 6.013 9.091 9.221 -0.5963 -1.0361 0.3869 14524TIP3 OH2 145 0.632 2.846 0.135 0.1580 0.5369 0.0071 14524TIP3 H1 146 0.620 2.908 0.063 -0.6236 1.6684 1.0467 14524TIP3 H2 147 0.544 2.838 0.174 0.5472 -0.0889 0.7913 14525TIP3 OH2 148 11.896 3.261 11.712 -0.1881 -0.0691 0.5311 14525TIP3 H1 149 11.878 3.338 11.658 0.3028 -2.4359 -3.4092 14525TIP3 H2 150 11.816 3.210 11.708 0.6441 -1.3797 -0.0048 14526TIP3 OH2 151 10.440 11.670 0.073 0.3419 -0.5386 0.2325 14526TIP3 H1 152 10.417 11.732 0.143 0.6458 1.6968 -1.5177 14526TIP3 H2 153 10.528 11.640 0.096 0.8029 0.8577 0.3934 14527TIP3 OH2 154 6.224 5.469 3.813 -0.0895 -0.0893 0.8421 14527TIP3 H1 155 6.200 5.551 3.857 0.7944 0.2231 0.7501 14527TIP3 H2 156 6.257 5.497 3.728 -0.9217 -0.6311 0.3249 14528TIP3 OH2 157 9.511 4.458 2.424 0.0697 -0.2468 0.2525 14528TIP3 H1 158 9.603 4.477 2.406 0.5535 -2.3585 0.1239 14528TIP3 H2 159 9.463 4.510 2.360 1.2342 0.0705 -0.4088 14529TIP3 OH2 160 2.391 1.201 11.868 0.2220 -0.2951 0.6773 14529TIP3 H1 161 2.332 1.153 11.810 -0.4466 2.1559 -0.7970 14529TIP3 H2 162 2.365 1.175 11.957 -1.2584 -1.2649 -0.0094 14530TIP3 OH2 163 1.339 8.009 2.298 0.1830 0.4945 -0.0090 14530TIP3 H1 164 1.398 8.055 2.358 -0.3184 1.7927 -0.4698 14530TIP3 H2 165 1.309 7.933 2.348 -0.7830 1.9109 1.7163 14531TIP3 OH2 166 6.469 9.271 10.100 -0.3788 0.4940 -0.2254 14531TIP3 H1 167 6.496 9.193 10.148 -0.4279 0.7983 0.2972 14531TIP3 H2 168 6.417 9.321 10.162 -1.7729 0.1414 -1.0646 14532TIP3 OH2 169 5.459 8.886 10.207 0.1624 0.3753 -0.0759 14532TIP3 H1 170 5.412 8.948 10.150 0.6131 0.1804 -0.6741 14532TIP3 H2 171 5.544 8.927 10.222 -0.5256 1.2172 1.8586 14533TIP3 OH2 172 7.728 8.633 9.603 0.2179 -0.2746 0.5394 14533TIP3 H1 173 7.695 8.723 9.604 -1.3802 -0.8134 -0.2810 14533TIP3 H2 174 7.664 8.584 9.550 2.1425 -1.4788 -0.8292 14534TIP3 OH2 175 6.225 5.608 8.668 0.2167 -0.0787 0.2696 14534TIP3 H1 176 6.184 5.692 8.646 -0.6918 -0.9537 -1.7263 14534TIP3 H2 177 6.281 5.589 8.592 -0.1311 -1.5751 0.3600 14535TIP3 OH2 178 2.431 1.830 2.854 -0.1523 -0.4762 0.3716 14535TIP3 H1 179 2.350 1.816 2.903 -0.5810 -0.3256 -0.2756 14535TIP3 H2 180 2.420 1.917 2.815 0.2939 -0.4830 0.2242 14536TIP3 OH2 181 1.472 4.245 12.761 0.4467 0.3916 0.5043 14536TIP3 H1 182 1.535 4.230 12.690 0.4568 -0.0318 0.6004 14536TIP3 H2 183 1.390 4.208 12.729 0.3363 0.6191 0.5253 14537TIP3 OH2 184 7.541 5.649 9.107 -0.1331 0.9314 0.2855 14537TIP3 H1 185 7.506 5.576 9.056 0.7980 2.0440 -2.0807 14537TIP3 H2 186 7.465 5.707 9.120 -0.6534 0.0583 1.3243 14538TIP3 OH2 187 4.155 7.721 2.689 0.2113 0.4205 0.3286 14538TIP3 H1 188 4.188 7.809 2.708 1.8015 0.1516 -0.9200 14538TIP3 H2 189 4.210 7.663 2.741 0.2061 0.0797 -0.0376 14539TIP3 OH2 190 7.489 5.972 11.496 0.5787 0.0712 -0.3609 14539TIP3 H1 191 7.411 6.022 11.522 0.0195 -0.9436 -0.0642 14539TIP3 H2 192 7.521 5.933 11.577 0.8536 -0.2758 -0.6318 14540TIP3 OH2 193 8.331 2.068 11.564 -0.1746 -0.2474 -0.0465 14540TIP3 H1 194 8.347 1.973 11.558 -1.4497 -0.4646 -0.2892 14540TIP3 H2 195 8.254 2.082 11.509 0.2555 1.0089 -0.3491 14541TIP3 OH2 196 4.420 1.043 12.980 0.2897 0.2677 0.0904 14541TIP3 H1 197 4.412 0.977 12.911 0.2729 -1.0291 1.2887 14541TIP3 H2 198 4.389 1.124 12.939 1.5261 -0.1536 -1.8228 14542TIP3 OH2 199 6.109 4.820 0.786 0.7178 0.0535 0.0144 14542TIP3 H1 200 6.042 4.868 0.834 1.3819 0.9156 0.1238 14542TIP3 H2 201 6.189 4.832 0.838 0.9397 -1.0557 -0.0432 14543TIP3 OH2 202 9.925 10.110 9.005 0.0659 -0.2104 -0.2558 14543TIP3 H1 203 9.960 10.183 9.056 -0.7016 -0.9777 1.4493 14543TIP3 H2 204 9.869 10.152 8.939 0.4650 0.7841 0.0164 14544TIP3 OH2 205 10.212 3.106 8.704 0.0106 0.2025 0.3731 14544TIP3 H1 206 10.193 3.115 8.611 0.6456 -0.5967 0.1565 14544TIP3 H2 207 10.230 3.195 8.734 -0.6522 0.5202 -0.1586 14545TIP3 OH2 208 1.118 9.504 8.283 0.3092 -0.0302 -0.2911 14545TIP3 H1 209 1.198 9.527 8.236 -0.1666 -1.4004 -1.8610 14545TIP3 H2 210 1.145 9.495 8.374 2.0485 -0.9262 -0.8580 14546TIP3 OH2 211 10.816 10.966 3.771 0.0715 -0.8121 0.3133 14546TIP3 H1 212 10.763 11.025 3.825 1.6226 -0.2470 1.3082 14546TIP3 H2 213 10.753 10.904 3.734 -1.4513 0.6841 0.2610 14547TIP3 OH2 214 4.527 0.779 11.007 -0.2622 -0.4107 1.0583 14547TIP3 H1 215 4.547 0.766 11.100 1.1391 0.8737 0.9748 14547TIP3 H2 216 4.485 0.865 11.003 -1.0243 -0.7925 0.5731 14548TIP3 OH2 217 4.872 1.094 10.965 -0.3980 -0.3080 -0.2529 14548TIP3 H1 218 4.968 1.100 10.960 -0.3650 -1.3492 -1.3016 14548TIP3 H2 219 4.846 1.171 11.015 1.0261 -0.3036 0.5484 14549TIP3 OH2 220 11.569 5.991 10.293 -0.5246 0.2193 -0.4231 14549TIP3 H1 221 11.503 5.927 10.268 -1.0141 0.2327 0.7365 14549TIP3 H2 222 11.644 5.973 10.236 -0.3156 -1.9671 0.4379 14550TIP3 OH2 223 7.108 7.799 11.943 0.2277 0.5759 0.0210 14550TIP3 H1 224 7.034 7.740 11.937 1.2121 -0.5454 -2.5709 14550TIP3 H2 225 7.185 7.741 11.946 1.1288 1.6769 -0.7157 14551TIP3 OH2 226 5.781 3.539 1.133 -0.7412 0.1145 0.6199 14551TIP3 H1 227 5.816 3.616 1.088 -1.1473 -0.1666 -0.2046 14551TIP3 H2 228 5.858 3.493 1.166 -0.5557 1.8034 2.7455 14552TIP3 OH2 229 9.069 2.088 2.939 -0.1314 0.2446 -0.0878 14552TIP3 H1 230 9.137 2.135 2.890 1.3697 -2.2582 -0.6266 14552TIP3 H2 231 9.033 2.153 2.999 1.1605 2.2620 -1.3699 14553TIP3 OH2 232 10.246 1.573 4.182 -0.1636 0.2044 0.2733 14553TIP3 H1 233 10.253 1.665 4.207 -1.2262 0.4987 -0.4800 14553TIP3 H2 234 10.315 1.530 4.233 1.7376 1.7021 -0.8843 14554TIP3 OH2 235 8.461 4.628 2.719 0.1626 0.0197 0.0537 14554TIP3 H1 236 8.424 4.655 2.635 -1.9523 -0.9479 0.5982 14554TIP3 H2 237 8.469 4.533 2.712 2.8897 0.1969 -0.1027 14555TIP3 OH2 238 1.271 7.457 2.004 -0.1452 0.5048 0.7797 14555TIP3 H1 239 1.221 7.538 1.997 -1.3422 -0.3618 -2.3257 14555TIP3 H2 240 1.360 7.481 1.982 -0.6404 0.8976 -0.8857 14556TIP3 OH2 241 9.140 0.717 10.827 -0.2726 -0.4813 0.7237 14556TIP3 H1 242 9.051 0.687 10.844 -1.1418 0.8371 -1.1209 14556TIP3 H2 243 9.136 0.812 10.840 1.1798 -0.5300 1.7603 14557TIP3 OH2 244 3.618 2.055 9.593 0.5212 -0.1043 0.3593 14557TIP3 H1 245 3.636 2.148 9.601 -0.6960 0.0946 1.0924 14557TIP3 H2 246 3.529 2.050 9.557 0.8221 -0.9949 -0.3175 14558TIP3 OH2 247 3.344 7.661 11.606 -0.0934 0.1114 0.3975 14558TIP3 H1 248 3.268 7.603 11.612 -0.0603 0.1869 1.6272 14558TIP3 H2 249 3.350 7.681 11.512 -1.6260 0.1594 0.2767 14559TIP3 OH2 250 6.037 6.537 12.866 0.7437 -0.2094 0.1979 14559TIP3 H1 251 6.003 6.613 12.819 0.0303 0.7521 2.1586 14559TIP3 H2 252 6.004 6.462 12.817 -1.7908 0.7290 0.3257 14560TIP3 OH2 253 8.832 2.244 12.063 0.1690 -0.5673 -0.2402 14560TIP3 H1 254 8.740 2.255 12.086 0.4906 -0.8725 1.2834 14560TIP3 H2 255 8.836 2.160 12.017 -0.3965 -0.2338 -0.9193 14561TIP3 OH2 256 5.942 8.215 4.461 0.1528 0.2856 0.1394 14561TIP3 H1 257 5.869 8.269 4.434 0.5878 0.6864 -0.2589 14561TIP3 H2 258 5.967 8.166 4.382 0.4805 0.3531 0.1977 14562TIP3 OH2 259 6.247 8.754 12.574 -0.1780 0.4040 0.2661 14562TIP3 H1 260 6.221 8.776 12.663 -1.3193 0.0203 0.0408 14562TIP3 H2 261 6.183 8.689 12.545 0.7724 -0.2385 -0.4814 14563TIP3 OH2 262 4.331 4.294 9.154 0.2625 0.1202 -0.0267 14563TIP3 H1 263 4.379 4.289 9.072 0.1162 -0.1518 -0.0966 14563TIP3 H2 264 4.304 4.385 9.161 1.2801 0.4090 0.2922 14564TIP3 OH2 265 3.037 11.860 8.923 0.9912 0.4105 -0.5411 14564TIP3 H1 266 3.062 11.930 8.863 -0.2528 2.3205 1.0521 14564TIP3 H2 267 2.944 11.846 8.906 -0.3640 3.4391 3.0519 14565TIP3 OH2 268 11.441 5.049 11.247 -0.8105 0.1678 0.3508 14565TIP3 H1 269 11.450 4.955 11.229 -1.0933 0.0209 0.9700 14565TIP3 H2 270 11.530 5.079 11.264 -0.4470 0.4051 -1.6715 14566TIP3 OH2 271 1.589 4.642 11.110 -0.2408 -0.3100 0.3734 14566TIP3 H1 272 1.616 4.644 11.202 -1.0982 -1.4991 0.6844 14566TIP3 H2 273 1.665 4.675 11.061 0.7868 -1.0987 1.3905 14567TIP3 OH2 274 9.395 2.115 0.660 -0.4205 -0.3161 0.3715 14567TIP3 H1 275 9.441 2.194 0.689 -2.0664 1.1261 -0.7355 14567TIP3 H2 276 9.350 2.141 0.580 -0.9610 -2.4334 -0.0803 14568TIP3 OH2 277 0.447 7.039 11.635 -0.4307 -0.6354 0.7128 14568TIP3 H1 278 0.359 7.047 11.673 -0.1667 -0.0251 1.2015 14568TIP3 H2 279 0.439 7.079 11.549 -1.1598 -2.4631 -0.1225 14569TIP3 OH2 280 4.516 5.586 1.695 0.5266 -0.2387 0.0433 14569TIP3 H1 281 4.431 5.628 1.706 1.2828 1.5957 -0.6766 14569TIP3 H2 282 4.501 5.515 1.634 -0.4417 0.2255 -0.2739 14570TIP3 OH2 283 11.245 8.971 0.252 -0.2178 0.8298 0.3485 14570TIP3 H1 284 11.174 8.950 0.192 1.6399 -0.6885 -1.4679 14570TIP3 H2 285 11.314 8.909 0.231 2.3172 3.2436 0.8433 14571TIP3 OH2 286 3.183 4.156 1.811 -0.0219 -0.2210 -0.1384 14571TIP3 H1 287 3.219 4.213 1.743 -0.8141 -2.0926 -2.2712 14571TIP3 H2 288 3.240 4.169 1.886 1.1628 1.6447 -1.2786 14572TIP3 OH2 289 11.445 5.070 2.406 -0.0328 -0.4702 -0.5109 14572TIP3 H1 290 11.536 5.072 2.378 0.5560 1.0072 1.3002 14572TIP3 H2 291 11.446 5.105 2.495 -2.4696 0.3818 -0.7302 14573TIP3 OH2 292 5.011 7.380 4.387 0.5574 -0.6252 -0.2797 14573TIP3 H1 293 4.990 7.409 4.475 2.2329 -2.4388 0.7992 14573TIP3 H2 294 5.101 7.349 4.392 -0.2516 -3.6952 -1.8187 14574TIP3 OH2 295 3.855 4.025 0.730 -0.0157 -0.1926 -0.2000 14574TIP3 H1 296 3.911 4.101 0.748 0.9441 -0.6687 -1.0561 14574TIP3 H2 297 3.776 4.041 0.782 1.5053 -0.2445 2.3217 14575TIP3 OH2 298 1.188 11.160 9.828 0.0876 0.4400 0.6197 14575TIP3 H1 299 1.135 11.183 9.753 0.1789 -2.5122 -0.4652 14575TIP3 H2 300 1.238 11.239 9.847 -2.5082 2.3947 -0.1123 14576TIP3 OH2 301 7.909 0.330 11.282 0.4055 -0.0090 0.4296 14576TIP3 H1 302 7.917 0.392 11.354 0.8101 0.4957 -0.0393 14576TIP3 H2 303 7.835 0.362 11.231 -0.3880 -0.8220 1.0528 14577TIP3 OH2 304 6.684 2.465 0.648 0.2346 0.7295 -0.3548 14577TIP3 H1 305 6.771 2.463 0.610 0.6342 -0.6601 0.5510 14577TIP3 H2 306 6.689 2.527 0.720 0.4633 0.7139 -0.3585 14578TIP3 OH2 307 5.923 0.441 1.362 0.5927 0.4933 0.0469 14578TIP3 H1 308 5.844 0.463 1.312 0.4650 -0.2115 -0.0732 14578TIP3 H2 309 5.901 0.358 1.405 0.5677 1.2517 1.5673 14579TIP3 OH2 310 4.579 10.736 0.365 -0.2902 -0.4880 0.5798 14579TIP3 H1 311 4.531 10.799 0.311 1.6473 0.8911 0.3954 14579TIP3 H2 312 4.581 10.776 0.452 -1.0226 -1.4180 1.0475 14580TIP3 OH2 313 1.382 7.036 12.905 0.0671 0.4779 -0.1686 14580TIP3 H1 314 1.456 7.077 12.860 1.0641 -1.1836 -0.1405 14580TIP3 H2 315 1.314 7.103 12.907 1.1665 1.6645 -1.2354 14581TIP3 OH2 316 3.106 1.682 0.006 0.1760 -0.1595 0.2255 14581TIP3 H1 317 3.130 1.631 0.083 0.3894 -1.1809 -0.5017 14581TIP3 H2 318 3.184 1.680 -0.050 -0.6414 -1.1506 -0.9124 14582TIP3 OH2 319 1.338 6.790 10.161 0.8706 -0.2146 0.2469 14582TIP3 H1 320 1.285 6.719 10.123 1.1963 -0.8726 1.0028 14582TIP3 H2 321 1.278 6.865 10.165 -0.1551 -1.0529 1.4551 14583TIP3 OH2 322 5.101 0.372 0.640 0.0526 -0.2033 -0.3249 14583TIP3 H1 323 5.102 0.383 0.545 -2.1987 -2.3536 -0.6986 14583TIP3 H2 324 5.050 0.446 0.672 0.4675 0.3076 -0.8161 14584TIP3 OH2 325 10.497 4.254 11.577 0.2529 -0.6428 0.5444 14584TIP3 H1 326 10.498 4.346 11.552 0.1921 -0.7531 0.1288 14584TIP3 H2 327 10.479 4.255 11.671 -2.2605 -0.2962 0.1359 14585TIP3 OH2 328 8.610 4.634 0.044 -0.3393 0.4803 0.0199 14585TIP3 H1 329 8.623 4.544 0.076 -0.8675 0.2307 -0.4442 14585TIP3 H2 330 8.527 4.630 -0.004 -0.8722 1.4487 0.8380 14586TIP3 OH2 331 1.939 2.567 12.867 -0.1351 0.3148 -0.4485 14586TIP3 H1 332 1.927 2.657 12.897 -2.2025 0.0234 -0.2351 14586TIP3 H2 333 1.850 2.533 12.858 0.5906 -1.5687 -0.9725 14587TIP3 OH2 334 3.705 6.644 10.573 0.3360 0.2319 0.6117 14587TIP3 H1 335 3.627 6.624 10.624 -0.1640 -0.5817 -0.4347 14587TIP3 H2 336 3.714 6.739 10.580 -1.0286 0.4025 0.3744 14588TIP3 OH2 337 11.137 1.141 10.831 0.1508 0.2463 -0.5014 14588TIP3 H1 338 11.173 1.181 10.911 -2.0070 -0.6594 1.0226 14588TIP3 H2 339 11.083 1.210 10.792 0.4204 0.3790 -0.6431 14589TIP3 OH2 340 5.689 9.411 12.928 -0.5638 0.4860 0.2879 14589TIP3 H1 341 5.719 9.483 12.983 -0.1121 1.0837 -0.7073 14589TIP3 H2 342 5.653 9.453 12.850 -0.6132 -0.3557 -0.1608 14590TIP3 OH2 343 8.330 5.566 12.172 -0.6842 0.6478 -0.2915 14590TIP3 H1 344 8.389 5.630 12.133 -0.5989 0.3452 -0.6588 14590TIP3 H2 345 8.284 5.615 12.240 0.0232 0.8794 0.0360 14591TIP3 OH2 346 2.054 5.947 12.846 0.2098 -0.1838 -0.3014 14591TIP3 H1 347 1.969 5.906 12.832 0.0501 0.4426 -1.2785 14591TIP3 H2 348 2.109 5.915 12.774 -0.0852 1.6745 -1.4484 14592TIP3 OH2 349 11.258 2.130 12.022 -0.7025 -0.1168 -0.4238 14592TIP3 H1 350 11.218 2.043 12.017 1.1282 -0.9608 -1.9461 14592TIP3 H2 351 11.348 2.114 12.048 -0.4565 1.3901 -0.2384 14593TIP3 OH2 352 9.964 6.468 4.756 -0.0300 0.0350 0.8070 14593TIP3 H1 353 9.936 6.531 4.823 1.5754 0.5219 1.0656 14593TIP3 H2 354 10.054 6.494 4.735 0.3207 -1.5721 0.1916 14594TIP3 OH2 355 3.620 8.687 8.967 0.2179 0.2087 -0.0746 14594TIP3 H1 356 3.564 8.628 8.916 -0.9745 0.9717 0.3239 14594TIP3 H2 357 3.606 8.661 9.058 1.1250 -0.1047 -0.0128 14595TIP3 OH2 358 1.298 5.137 1.745 -0.0185 0.5378 -0.0158 14595TIP3 H1 359 1.304 5.220 1.792 -1.3798 0.3008 0.6076 14595TIP3 H2 360 1.313 5.070 1.812 0.6240 0.2592 -0.4301 14596TIP3 OH2 361 8.416 0.415 3.063 0.0954 0.1954 0.5286 14596TIP3 H1 362 8.334 0.430 3.110 0.7456 0.5433 1.5663 14596TIP3 H2 363 8.480 0.393 3.131 1.3827 2.0422 -0.0096 14597TIP3 OH2 364 11.720 11.188 3.013 -0.6490 0.4144 0.5886 14597TIP3 H1 365 11.705 11.104 3.057 -1.0455 -0.2207 -0.7308 14597TIP3 H2 366 11.792 11.228 3.063 2.4951 -2.5406 -1.1068 14598TIP3 OH2 367 7.337 3.963 4.933 0.0932 -0.0540 -0.0229 14598TIP3 H1 368 7.417 4.014 4.921 -0.5127 1.2645 1.3135 14598TIP3 H2 369 7.291 4.006 5.005 -1.6007 -1.0770 -0.4365 14599TIP3 OH2 370 6.124 5.124 2.424 -0.1410 -0.3022 0.2303 14599TIP3 H1 371 6.101 5.079 2.342 -0.7500 -0.2792 0.3847 14599TIP3 H2 372 6.077 5.076 2.492 0.4043 -0.3530 0.5789 14600TIP3 OH2 373 2.496 5.292 1.972 -0.0115 0.1334 -0.7404 14600TIP3 H1 374 2.563 5.300 1.904 1.1190 -1.0117 0.1900 14600TIP3 H2 375 2.544 5.303 2.054 -0.8662 -1.1880 -0.0364 14601TIP3 OH2 376 8.862 1.189 3.802 0.1147 0.1151 0.5854 14601TIP3 H1 377 8.831 1.268 3.757 -0.4829 -0.7698 -0.6399 14601TIP3 H2 378 8.841 1.204 3.894 -1.1260 0.8799 0.2126 14602TIP3 OH2 379 9.727 2.416 11.434 -0.2708 -0.1542 1.0340 14602TIP3 H1 380 9.671 2.492 11.419 0.2998 0.9505 3.8311 14602TIP3 H2 381 9.676 2.341 11.404 -1.1946 1.2004 -1.0172 14603TIP3 OH2 382 7.884 2.687 8.175 -0.2045 -0.5458 0.3669 14603TIP3 H1 383 7.878 2.781 8.193 0.1811 -0.8102 2.0618 14603TIP3 H2 384 7.930 2.651 8.251 0.1155 -2.0363 -0.5041 14604TIP3 OH2 385 7.107 11.326 9.353 0.0772 -0.1955 0.1676 14604TIP3 H1 386 7.187 11.290 9.390 0.2908 0.2127 0.1176 14604TIP3 H2 387 7.116 11.421 9.363 -1.4467 -0.2036 2.3195 14605TIP3 OH2 388 7.334 3.082 4.224 0.4713 -0.2523 0.0414 14605TIP3 H1 389 7.299 3.167 4.247 -1.1137 -1.3268 1.8898 14605TIP3 H2 390 7.328 3.079 4.128 0.2638 1.5515 -0.0368 14606TIP3 OH2 391 2.509 8.424 3.219 -0.3870 0.2771 0.0758 14606TIP3 H1 392 2.563 8.498 3.189 -0.6368 -0.2565 -1.8705 14606TIP3 H2 393 2.440 8.417 3.153 -1.8001 -0.2081 1.5410 14607TIP3 OH2 394 0.031 6.623 0.974 0.3522 -0.1506 -0.1002 14607TIP3 H1 395 0.059 6.532 0.984 0.4696 -0.3651 -2.0910 14607TIP3 H2 396 -0.047 6.619 0.918 0.2474 0.9649 -0.0693 14608TIP3 OH2 397 6.968 8.619 9.475 0.2897 0.0662 -0.1768 14608TIP3 H1 398 6.966 8.673 9.396 0.3547 0.1488 -0.1217 14608TIP3 H2 399 6.889 8.566 9.469 1.1273 -1.1377 -1.1419 14609TIP3 OH2 400 6.018 0.762 2.672 -0.2470 0.0023 0.3544 14609TIP3 H1 401 6.088 0.827 2.678 0.4793 -0.4923 -1.8451 14609TIP3 H2 402 6.027 0.726 2.583 -3.6006 0.2704 -0.2069 14610TIP3 OH2 403 10.491 3.292 4.557 0.7361 0.1177 0.5548 14610TIP3 H1 404 10.509 3.384 4.577 -0.0735 0.9110 -2.0251 14610TIP3 H2 405 10.402 3.277 4.590 0.9435 0.1670 1.1586 14611TIP3 OH2 406 11.837 9.705 12.689 -0.3211 0.0675 0.3500 14611TIP3 H1 407 11.758 9.657 12.714 0.2381 -0.0291 2.0686 14611TIP3 H2 408 11.871 9.658 12.613 -1.1537 -0.7380 0.4624 14612TIP3 OH2 409 2.616 8.206 2.605 -0.0264 0.8490 0.5912 14612TIP3 H1 410 2.570 8.123 2.620 0.9147 0.3332 0.7276 14612TIP3 H2 411 2.660 8.224 2.688 -0.3686 1.5829 0.6168 14613TIP3 OH2 412 5.343 7.941 2.624 0.1086 -0.0065 0.0695 14613TIP3 H1 413 5.308 8.027 2.648 0.0456 0.0813 -0.3398 14613TIP3 H2 414 5.267 7.883 2.622 -0.1778 0.3755 -1.7249 14614TIP3 OH2 415 6.612 0.570 3.441 0.5540 0.0924 -0.3866 14614TIP3 H1 416 6.661 0.541 3.517 1.7234 -2.2255 -1.9082 14614TIP3 H2 417 6.669 0.635 3.399 0.4639 0.4357 0.0104 14615TIP3 OH2 418 7.067 6.688 2.422 0.2218 -0.1420 0.6166 14615TIP3 H1 419 7.107 6.758 2.473 -0.2334 -0.2275 1.1127 14615TIP3 H2 420 7.060 6.615 2.484 0.4514 -0.5369 0.1817 14616TIP3 OH2 421 11.057 4.111 0.842 -0.0225 -0.8885 -0.3008 14616TIP3 H1 422 11.134 4.115 0.785 0.1552 0.7401 0.0184 14616TIP3 H2 423 11.089 4.132 0.929 -1.1564 2.5637 -0.5676 14617TIP3 OH2 424 4.006 7.393 11.905 -0.6388 -0.9569 -0.3846 14617TIP3 H1 425 3.932 7.428 11.855 -0.5114 1.7763 1.1134 14617TIP3 H2 426 4.057 7.343 11.841 -1.8905 0.0780 -2.2997 14618TIP3 OH2 427 6.876 0.865 10.352 0.0079 -0.0498 -0.3994 14618TIP3 H1 428 6.960 0.867 10.306 0.3793 0.6857 0.2854 14618TIP3 H2 429 6.875 0.780 10.396 0.1048 -0.3271 -0.9279 14619TIP3 OH2 430 9.113 1.324 12.889 0.5348 0.7271 0.3254 14619TIP3 H1 431 9.098 1.406 12.841 -1.2661 1.4841 2.0184 14619TIP3 H2 432 9.065 1.258 12.839 1.3416 0.8296 -0.6215 14620TIP3 OH2 433 7.105 4.979 11.408 -0.2637 0.2678 0.3168 14620TIP3 H1 434 7.013 5.000 11.420 -0.4466 -0.3013 -0.0367 14620TIP3 H2 435 7.134 4.947 11.493 -1.0415 -1.8770 -0.1630 14621TIP3 OH2 436 9.625 4.935 3.559 -0.7823 0.0923 -0.4664 14621TIP3 H1 437 9.571 4.966 3.632 -0.1102 1.6325 -0.5797 14621TIP3 H2 438 9.640 5.014 3.506 1.3489 -0.3399 -0.5853 14622TIP3 OH2 439 -0.002 9.011 12.880 0.3780 0.2286 0.0774 14622TIP3 H1 440 0.091 8.992 12.863 -0.2970 -1.4346 -2.3641 14622TIP3 H2 441 -0.031 8.938 12.935 0.3783 0.4087 0.3155 14623TIP3 OH2 442 6.389 7.778 4.215 0.4064 0.0218 0.0616 14623TIP3 H1 443 6.421 7.816 4.133 -0.2950 0.0731 -0.1955 14623TIP3 H2 444 6.457 7.798 4.279 0.3847 1.0850 -0.2301 14624TIP3 OH2 445 10.428 4.796 8.960 0.5134 0.4330 -0.2466 14624TIP3 H1 446 10.467 4.711 8.977 1.1616 0.8746 0.5523 14624TIP3 H2 447 10.477 4.857 9.015 0.1934 1.3567 -0.9452 14625TIP3 OH2 448 11.455 1.878 10.769 0.0884 -0.2018 -0.4716 14625TIP3 H1 449 11.518 1.853 10.836 0.2713 0.0374 -0.5544 14625TIP3 H2 450 11.478 1.825 10.692 0.0905 -0.2258 -0.4542 14626TIP3 OH2 451 6.970 4.095 10.080 0.5452 -0.2275 -0.0817 14626TIP3 H1 452 6.957 4.066 9.990 -1.5017 1.7773 -0.5086 14626TIP3 H2 453 6.911 4.040 10.132 -2.0621 1.8852 -0.6713 14627TIP3 OH2 454 4.766 4.893 0.904 0.0124 0.4735 0.4273 14627TIP3 H1 455 4.847 4.940 0.885 -0.4129 1.2665 0.5196 14627TIP3 H2 456 4.758 4.828 0.834 -0.4439 1.9311 -0.9127 14628TIP3 OH2 457 8.210 0.783 0.052 -0.5475 0.7655 -0.3481 14628TIP3 H1 458 8.142 0.843 0.021 0.7932 1.0501 -3.0620 14628TIP3 H2 459 8.283 0.840 0.076 -1.0851 0.4472 2.2983 14629TIP3 OH2 460 2.167 4.395 9.848 -0.1039 -0.0663 -0.0414 14629TIP3 H1 461 2.182 4.315 9.897 1.1170 0.7975 1.0712 14629TIP3 H2 462 2.086 4.379 9.800 -0.1157 -1.7900 0.4811 14630TIP3 OH2 463 10.836 1.627 8.911 0.2737 -0.1631 -0.1912 14630TIP3 H1 464 10.746 1.614 8.940 -0.4179 1.7122 -1.2947 14630TIP3 H2 465 10.849 1.563 8.842 -0.2881 -0.3264 -0.1487 14631TIP3 OH2 466 10.533 8.722 1.624 -0.1420 0.3412 -0.0709 14631TIP3 H1 467 10.592 8.783 1.580 -0.4434 -0.1531 -1.1781 14631TIP3 H2 468 10.480 8.777 1.682 2.3564 0.6554 2.1018 14632TIP3 OH2 469 3.260 4.814 10.899 -0.2825 -0.2095 -0.2086 14632TIP3 H1 470 3.201 4.753 10.854 0.0588 -1.2818 0.7192 14632TIP3 H2 471 3.210 4.894 10.909 -0.8930 -0.4644 -1.1201 14633TIP3 OH2 472 11.863 9.556 10.462 -0.3395 -0.0941 -0.5431 14633TIP3 H1 473 11.890 9.479 10.513 -0.1516 -0.1495 -0.7231 14633TIP3 H2 474 11.771 9.540 10.440 -0.6037 0.2148 0.3002 14634TIP3 OH2 475 2.852 10.748 8.286 0.0080 -0.0929 0.2234 14634TIP3 H1 476 2.773 10.732 8.338 -0.4658 2.2096 0.3167 14634TIP3 H2 477 2.868 10.665 8.242 0.1425 -2.0062 3.5761 14635TIP3 OH2 478 3.145 0.840 2.749 0.1105 -0.1988 0.3684 14635TIP3 H1 479 3.193 0.773 2.798 -0.0026 -2.9119 -2.8588 14635TIP3 H2 480 3.066 0.855 2.800 0.8973 -1.3031 2.0094 14636TIP3 OH2 481 0.257 10.237 12.107 -0.5705 -0.7152 -0.4573 14636TIP3 H1 482 0.227 10.310 12.052 -0.9680 0.0365 0.7061 14636TIP3 H2 483 0.351 10.232 12.092 -0.4356 0.4598 -0.1021 14637TIP3 OH2 484 3.037 7.508 3.434 0.3498 0.2655 -0.0848 14637TIP3 H1 485 3.048 7.419 3.402 -1.7440 0.5336 -1.8509 14637TIP3 H2 486 3.124 7.547 3.426 0.8019 -0.9351 -1.6582 14638TIP3 OH2 487 0.750 10.463 12.401 -0.0381 0.1019 -0.5933 14638TIP3 H1 488 0.698 10.540 12.424 -1.4545 -0.6886 -1.0313 14638TIP3 H2 489 0.775 10.477 12.310 0.1923 0.3007 -0.5005 14639TIP3 OH2 490 3.304 0.905 0.047 0.1386 -0.2357 0.3036 14639TIP3 H1 491 3.306 0.927 -0.046 0.3546 -0.6313 0.2134 14639TIP3 H2 492 3.226 0.950 0.081 -0.1566 -0.4006 -0.1453 14640TIP3 OH2 493 0.848 10.584 3.002 0.0522 -0.1624 0.4513 14640TIP3 H1 494 0.851 10.494 3.033 0.7923 -0.3951 -0.2634 14640TIP3 H2 495 0.865 10.578 2.908 0.3714 0.7405 0.4396 14641TIP3 OH2 496 11.812 2.252 3.233 -0.0724 0.2351 0.1538 14641TIP3 H1 497 11.785 2.251 3.141 -0.4580 -1.8926 0.2460 14641TIP3 H2 498 11.758 2.320 3.273 -1.2400 -0.0846 -0.8276 14642TIP3 OH2 499 0.984 3.630 10.929 0.8028 -0.2780 0.2766 14642TIP3 H1 500 0.895 3.651 10.899 0.2227 0.0266 2.0800 14642TIP3 H2 501 0.987 3.535 10.930 0.3752 -0.2919 0.5196 14643TIP3 OH2 502 9.754 6.624 11.390 0.1803 -0.4143 -0.0550 14643TIP3 H1 503 9.758 6.582 11.304 0.5117 0.3779 -0.4367 14643TIP3 H2 504 9.835 6.597 11.434 -1.0503 -2.7680 0.9700 14644TIP3 OH2 505 9.962 10.083 12.344 0.5258 0.5788 0.1698 14644TIP3 H1 506 10.054 10.057 12.336 0.4163 0.5941 -1.4662 14644TIP3 H2 507 9.912 10.004 12.321 0.0765 0.2772 1.9964 14645TIP3 OH2 508 9.459 9.882 3.800 0.6101 0.3356 -0.3142 14645TIP3 H1 509 9.411 9.899 3.881 -0.1937 -2.9345 0.0122 14645TIP3 H2 510 9.414 9.936 3.735 -0.8986 0.4644 0.7634 14646TIP3 OH2 511 9.699 3.797 11.460 0.3843 0.0072 0.1245 14646TIP3 H1 512 9.634 3.747 11.510 0.9802 1.0376 2.0472 14646TIP3 H2 513 9.733 3.735 11.395 -1.3328 -1.0207 0.1447 14647TIP3 OH2 514 8.220 1.354 0.154 -0.2549 -0.5031 0.4060 14647TIP3 H1 515 8.267 1.270 0.159 2.4647 0.9721 2.3543 14647TIP3 H2 516 8.195 1.372 0.245 0.4624 1.3826 0.2824 14648TIP3 OH2 517 1.640 7.879 8.931 0.1798 0.5651 0.3838 14648TIP3 H1 518 1.586 7.806 8.961 1.4628 -0.2118 0.8679 14648TIP3 H2 519 1.642 7.870 8.836 1.5727 -0.9881 0.5143 14649TIP3 OH2 520 3.150 5.779 9.018 0.3925 0.2485 -0.2943 14649TIP3 H1 521 3.233 5.796 8.972 0.9466 -1.4437 -0.0031 14649TIP3 H2 522 3.083 5.793 8.952 1.0472 -0.1140 -1.0570 14650TIP3 OH2 523 7.136 11.085 10.410 -0.3636 -0.2496 0.3005 14650TIP3 H1 524 7.165 11.028 10.481 -0.2313 -1.1457 -0.4479 14650TIP3 H2 525 7.181 11.051 10.333 -0.4505 0.7480 -0.2052 14651TIP3 OH2 526 5.896 1.212 3.075 0.3601 -0.0625 0.1486 14651TIP3 H1 527 5.932 1.163 3.001 0.6629 2.5242 -1.5388 14651TIP3 H2 528 5.971 1.225 3.133 0.2409 -1.6538 0.7087 14652TIP3 OH2 529 1.085 3.308 3.038 0.1490 -0.6223 -0.0880 14652TIP3 H1 530 1.072 3.262 3.121 -0.9844 -0.9388 -0.4180 14652TIP3 H2 531 1.162 3.363 3.053 0.1393 -0.8913 1.0775 14653TIP3 OH2 532 1.510 3.603 9.950 -0.7415 -0.0338 0.2464 14653TIP3 H1 533 1.515 3.691 9.987 -3.2025 0.2754 -0.0232 14653TIP3 H2 534 1.602 3.578 9.936 0.0438 2.1272 1.1061 14654TIP3 OH2 535 10.640 0.068 1.434 -0.3106 -0.0649 -0.1298 14654TIP3 H1 536 10.547 0.087 1.447 -0.5435 -1.7938 0.9873 14654TIP3 H2 537 10.685 0.138 1.482 -1.0525 0.0951 0.3544 14655TIP3 OH2 538 0.873 7.180 8.229 -0.1288 -0.5222 0.7115 14655TIP3 H1 539 0.965 7.191 8.206 -0.4520 -0.4239 -0.6053 14655TIP3 H2 540 0.857 7.086 8.219 0.0235 -0.6850 1.8004 14656TIP3 OH2 541 9.908 1.915 4.137 0.0176 0.8176 0.2173 14656TIP3 H1 542 9.978 1.881 4.081 0.3642 1.3359 0.3244 14656TIP3 H2 543 9.855 1.969 4.078 0.1511 1.0375 0.2944 14657TIP3 OH2 544 5.920 9.982 8.753 0.4471 -0.1421 -0.7346 14657TIP3 H1 545 5.967 9.929 8.817 -0.0605 -0.3226 -0.5041 14657TIP3 H2 546 5.829 9.955 8.762 0.3497 -0.0616 -1.4315 14658TIP3 OH2 547 1.701 11.159 1.698 0.0701 -0.1743 0.1343 14658TIP3 H1 548 1.659 11.073 1.695 -0.2455 -0.0144 -0.3245 14658TIP3 H2 549 1.660 11.203 1.772 -0.2506 -0.1815 -0.0375 14659TIP3 OH2 550 6.934 7.936 9.199 0.1782 -0.5682 -0.3682 14659TIP3 H1 551 6.841 7.943 9.224 0.4442 -1.2847 0.8510 14659TIP3 H2 552 6.954 8.022 9.160 -1.5104 -1.0573 -2.5568 14660TIP3 OH2 553 10.547 8.081 10.980 0.2748 -0.3573 -0.3796 14660TIP3 H1 554 10.511 8.096 10.892 0.6625 -0.9267 -0.6443 14660TIP3 H2 555 10.594 7.998 10.972 -0.0942 -0.6607 0.4980 14661TIP3 OH2 556 3.507 3.908 4.037 0.5773 -0.2176 -0.5966 14661TIP3 H1 557 3.466 3.839 4.089 1.5882 -1.1068 -0.9357 14661TIP3 H2 558 3.601 3.893 4.047 0.8123 0.8656 -1.0203 14662TIP3 OH2 559 11.186 6.907 10.712 -0.6229 0.3329 0.4094 14662TIP3 H1 560 11.157 6.854 10.786 -1.8596 0.1154 -0.2186 14662TIP3 H2 561 11.261 6.859 10.676 0.1079 0.5332 1.6062 14663TIP3 OH2 562 7.922 4.256 11.722 0.2068 0.0668 0.0440 14663TIP3 H1 563 7.905 4.348 11.706 0.3535 0.1431 0.3329 14663TIP3 H2 564 8.012 4.243 11.694 -0.0975 -0.1902 -0.8490 14664TIP3 OH2 565 6.028 6.782 3.249 -0.2238 0.4858 -0.0314 14664TIP3 H1 566 5.970 6.709 3.270 -0.2764 1.2013 2.7688 14664TIP3 H2 567 5.992 6.857 3.297 0.8976 1.9016 -1.2780 14665TIP3 OH2 568 0.450 7.185 11.133 0.5468 1.0537 -0.0053 14665TIP3 H1 569 0.477 7.262 11.082 -1.0705 1.4746 -0.2890 14665TIP3 H2 570 0.460 7.212 11.224 1.0859 1.1812 -0.0985 14666TIP3 OH2 571 9.123 7.308 11.475 -0.3798 -0.0440 -0.1641 14666TIP3 H1 572 9.030 7.312 11.499 -0.3750 -0.7256 0.0046 14666TIP3 H2 573 9.122 7.296 11.380 -0.4161 1.7741 -0.4254 14667TIP3 OH2 574 5.187 0.729 9.555 -0.1210 0.5806 -0.3227 14667TIP3 H1 575 5.155 0.743 9.644 0.3569 0.3260 -0.1069 14667TIP3 H2 576 5.220 0.639 9.555 0.8223 0.9110 -0.4617 14668TIP3 OH2 577 4.516 8.946 3.528 -0.2656 0.3700 -0.4180 14668TIP3 H1 578 4.520 9.021 3.587 -0.8481 1.1243 -1.3076 14668TIP3 H2 579 4.481 8.875 3.582 1.0725 0.4781 0.6574 14669TIP3 OH2 580 9.717 9.865 11.822 -0.2612 0.0137 -0.1045 14669TIP3 H1 581 9.730 9.925 11.748 -0.8403 0.4741 0.1573 14669TIP3 H2 582 9.780 9.794 11.807 -0.8554 -0.2616 -1.4236 14670TIP3 OH2 583 1.606 8.090 12.908 -0.0689 -0.2240 0.3444 14670TIP3 H1 584 1.577 8.114 12.996 0.2490 0.1939 0.3358 14670TIP3 H2 585 1.593 8.170 12.857 -1.0205 -0.6965 -0.1818 14671TIP3 OH2 586 3.929 9.565 8.787 0.1857 0.1298 0.0350 14671TIP3 H1 587 3.908 9.473 8.772 -0.6630 0.3420 -0.0910 14671TIP3 H2 588 3.863 9.596 8.850 0.2913 0.7272 -0.1376 14672TIP3 OH2 589 4.901 10.214 1.874 -0.7280 0.7088 0.2936 14672TIP3 H1 590 4.894 10.175 1.786 -0.5818 -0.9624 0.9867 14672TIP3 H2 591 4.874 10.305 1.861 -3.1676 -0.0942 -1.0625 14673TIP3 OH2 592 9.115 10.500 1.630 0.2457 -0.2763 0.3162 14673TIP3 H1 593 9.171 10.465 1.561 -0.2207 -0.4637 0.0312 14673TIP3 H2 594 9.048 10.433 1.643 -0.7264 0.5464 -0.3084 14674TIP3 OH2 595 1.611 10.181 12.583 0.3131 0.3110 -0.1659 14674TIP3 H1 596 1.552 10.110 12.609 0.2964 0.3984 0.0314 14674TIP3 H2 597 1.574 10.259 12.624 0.3783 0.4207 -0.3167 14675TIP3 OH2 598 8.886 0.166 8.925 0.4249 0.1524 0.3444 14675TIP3 H1 599 8.883 0.224 8.849 -0.2800 1.3159 1.2270 14675TIP3 H2 600 8.979 0.160 8.947 0.6917 -0.6542 -0.9315 14676TIP3 OH2 601 9.079 2.349 0.767 -0.0077 0.5639 -0.3746 14676TIP3 H1 602 9.130 2.392 0.699 0.2167 -1.9590 -1.9139 14676TIP3 H2 603 9.088 2.406 0.844 1.2944 2.5236 -1.8961 14677TIP3 OH2 604 1.590 1.463 0.813 -0.2130 0.7708 -0.5449 14677TIP3 H1 605 1.633 1.378 0.819 -2.4036 -0.3118 1.4007 14677TIP3 H2 606 1.631 1.516 0.882 -0.9355 0.2408 0.3053 14678TIP3 OH2 607 3.859 6.779 8.804 0.3694 0.8146 0.3911 14678TIP3 H1 608 3.786 6.813 8.752 0.2865 0.2359 0.1266 14678TIP3 H2 609 3.833 6.798 8.895 -1.5362 -1.9680 0.5614 14679TIP3 OH2 610 1.496 7.936 10.083 0.4418 -0.2720 -0.0716 14679TIP3 H1 611 1.538 7.905 10.163 0.3645 0.3083 0.1937 14679TIP3 H2 612 1.560 7.916 10.014 0.7980 -0.1659 0.2213 14680TIP3 OH2 613 4.073 6.605 3.914 0.3078 0.2896 1.0396 14680TIP3 H1 614 4.131 6.628 3.987 -0.9002 3.1765 1.2434 14680TIP3 H2 615 3.993 6.654 3.932 -0.9160 -0.8364 -1.0212 14681TIP3 OH2 616 3.821 10.864 11.588 -0.3235 -0.0213 -0.4322 14681TIP3 H1 617 3.846 10.784 11.634 0.0728 -0.0375 -0.6620 14681TIP3 H2 618 3.786 10.922 11.655 -2.0115 -0.9287 -0.4792 14682TIP3 OH2 619 7.349 2.054 3.007 0.3334 -0.5726 0.2963 14682TIP3 H1 620 7.399 1.975 2.986 -0.4669 -0.8755 -0.5423 14682TIP3 H2 621 7.270 2.047 2.954 -0.1486 0.3765 0.8622 14683TIP3 OH2 622 4.104 1.016 8.324 -0.6296 0.2331 0.4466 14683TIP3 H1 623 4.047 0.976 8.259 -0.5923 -0.5501 0.8780 14683TIP3 H2 624 4.079 0.974 8.407 1.2508 -0.9208 0.5051 14684TIP3 OH2 625 0.736 6.018 1.032 0.0486 0.0167 -0.5511 14684TIP3 H1 626 0.721 5.971 1.114 0.9326 1.7966 0.6955 14684TIP3 H2 627 0.818 6.065 1.045 0.7466 -0.4459 -2.8677 14685TIP3 OH2 628 1.178 4.271 1.876 0.5266 0.0435 0.0394 14685TIP3 H1 629 1.235 4.278 1.953 1.5362 0.1510 -0.7019 14685TIP3 H2 630 1.213 4.196 1.828 1.6832 1.6032 -1.7109 14686TIP3 OH2 631 11.872 5.616 9.115 -0.0471 0.8055 0.1209 14686TIP3 H1 632 11.811 5.619 9.042 0.1755 -1.9133 -0.2547 14686TIP3 H2 633 11.819 5.638 9.192 -1.5263 -1.3503 -0.2107 14687TIP3 OH2 634 6.871 9.904 9.075 0.6738 -0.1691 -0.0441 14687TIP3 H1 635 6.826 9.820 9.086 -0.0936 0.1977 -0.2764 14687TIP3 H2 636 6.962 9.886 9.098 0.3695 -0.8858 0.6451 14688TIP3 OH2 637 9.226 0.718 10.224 0.4003 -0.1924 -0.6054 14688TIP3 H1 638 9.251 0.674 10.143 -0.8464 -2.7153 0.2693 14688TIP3 H2 639 9.131 0.703 10.231 0.5378 -0.4521 1.4894 14689TIP3 OH2 640 0.353 5.511 3.526 -0.0218 0.1948 -0.2529 14689TIP3 H1 641 0.378 5.436 3.473 0.0172 0.3611 -0.4727 14689TIP3 H2 642 0.310 5.474 3.603 2.6304 -0.2205 1.1279 14690TIP3 OH2 643 8.983 10.461 8.844 -0.2378 0.2310 0.0770 14690TIP3 H1 644 9.005 10.385 8.789 -1.7059 -1.0383 1.1368 14690TIP3 H2 645 9.005 10.433 8.933 1.6418 2.0700 0.2506 14691TIP3 OH2 646 9.817 8.302 0.078 -0.0143 0.0009 0.0901 14691TIP3 H1 647 9.767 8.359 0.020 0.3196 0.1604 -0.0440 14691TIP3 H2 648 9.836 8.224 0.026 1.6021 0.7743 -0.5577 14692TIP3 OH2 649 6.976 2.451 2.474 -0.1381 0.3273 0.1129 14692TIP3 H1 650 6.918 2.502 2.530 -1.4712 0.8615 -1.6543 14692TIP3 H2 651 6.919 2.418 2.405 0.8609 -2.7457 0.5991 14693TIP3 OH2 652 10.629 11.568 10.319 -0.2440 0.1471 -0.1472 14693TIP3 H1 653 10.718 11.534 10.305 -0.5192 -0.5373 -0.3098 14693TIP3 H2 654 10.584 11.496 10.363 -0.4827 0.8212 0.7117 14694TIP3 OH2 655 10.773 8.275 1.478 0.8633 0.4378 0.2019 14694TIP3 H1 656 10.836 8.225 1.530 -0.1132 -0.6819 0.3410 14694TIP3 H2 657 10.775 8.363 1.517 2.0036 0.3021 0.4879 14695TIP3 OH2 658 6.961 4.413 10.603 0.3506 0.3120 -0.1791 14695TIP3 H1 659 6.999 4.483 10.655 -1.2067 1.3538 -0.3805 14695TIP3 H2 660 6.923 4.353 10.667 -0.1470 0.7532 -0.0550 14696TIP3 OH2 661 0.126 11.658 2.237 0.1894 1.1681 -0.2911 14696TIP3 H1 662 0.141 11.736 2.291 2.9998 -0.4651 1.5700 14696TIP3 H2 663 0.173 11.676 2.155 -0.4272 1.9811 -0.4753 14697TIP3 OH2 664 0.140 2.803 8.934 -0.3796 -0.0760 -0.3828 14697TIP3 H1 665 0.074 2.862 8.896 0.7989 1.0983 -0.6949 14697TIP3 H2 666 0.111 2.789 9.024 0.7952 3.4810 0.7316 14698TIP3 OH2 667 7.265 6.973 12.252 0.2661 -0.0555 0.1088 14698TIP3 H1 668 7.288 6.921 12.329 0.8780 1.0397 0.6914 14698TIP3 H2 669 7.250 7.061 12.287 1.0169 0.5685 -1.0785 14699TIP3 OH2 670 10.092 6.500 11.871 0.2966 0.2422 -0.2417 14699TIP3 H1 671 10.153 6.521 11.942 0.8150 -1.9445 0.0327 14699TIP3 H2 672 10.017 6.556 11.887 0.6884 0.2992 1.6563 14700TIP3 OH2 673 2.280 2.188 0.334 -0.2880 -0.4052 0.1582 14700TIP3 H1 674 2.227 2.145 0.402 1.8203 -0.9386 1.5741 14700TIP3 H2 675 2.345 2.122 0.309 0.9996 0.8626 0.0243 14701TIP3 OH2 676 2.904 0.615 11.107 0.1318 0.7593 -0.0876 14701TIP3 H1 677 2.963 0.562 11.161 0.4758 -0.9372 -1.9780 14701TIP3 H2 678 2.957 0.639 11.031 -1.1675 0.4699 -1.1111 14702TIP3 OH2 679 3.927 5.407 1.553 -0.3205 -0.1850 0.0689 14702TIP3 H1 680 3.979 5.390 1.632 -1.6451 -0.1996 0.9608 14702TIP3 H2 681 3.887 5.492 1.568 -0.3882 -0.0694 -0.7161 14703TIP3 OH2 682 9.100 1.590 1.602 0.2838 0.1001 0.0193 14703TIP3 H1 683 9.183 1.632 1.580 0.7409 0.2149 1.8178 14703TIP3 H2 684 9.036 1.661 1.601 0.3931 0.1945 -0.3773 14704TIP3 OH2 685 7.500 10.257 8.538 0.0333 0.3592 0.1175 14704TIP3 H1 686 7.437 10.237 8.469 -0.1691 -1.6931 0.8410 14704TIP3 H2 687 7.586 10.251 8.495 -0.1104 -0.4557 -0.0715 14705TIP3 OH2 688 5.436 6.591 2.473 0.5745 -0.2299 0.0285 14705TIP3 H1 689 5.358 6.642 2.456 0.8500 -0.1682 -1.1043 14705TIP3 H2 690 5.408 6.500 2.463 0.5516 -0.2283 0.0752 14706TIP3 OH2 691 3.007 1.883 12.222 0.6346 -0.1104 0.1489 14706TIP3 H1 692 3.032 1.951 12.159 0.2973 -0.5038 -0.4240 14706TIP3 H2 693 3.058 1.807 12.196 -0.6279 -0.7303 -0.6372 14707TIP3 OH2 694 4.751 9.523 10.900 -0.4572 0.6444 0.2836 14707TIP3 H1 695 4.761 9.600 10.956 -0.3529 0.1954 0.8932 14707TIP3 H2 696 4.663 9.532 10.862 -0.9467 0.4274 1.3402 14708TIP3 OH2 697 0.622 3.724 4.013 -0.0185 -1.0264 0.2028 14708TIP3 H1 698 0.696 3.705 3.955 0.9677 -1.5618 1.5878 14708TIP3 H2 699 0.642 3.678 4.094 -1.2714 -0.1559 1.0527 14709TIP3 OH2 700 10.988 4.628 3.821 0.6007 -0.5426 -0.3529 14709TIP3 H1 701 11.075 4.626 3.781 0.9165 -1.0361 0.3299 14709TIP3 H2 702 10.972 4.538 3.848 0.8008 -0.0761 1.4533 14710TIP3 OH2 703 9.088 5.006 3.531 0.3137 0.4522 -0.6567 14710TIP3 H1 704 9.142 5.032 3.606 -0.1842 -0.6318 0.1013 14710TIP3 H2 705 9.056 5.088 3.495 -1.6471 0.9802 1.9835 14711TIP3 OH2 706 7.473 9.026 4.033 -0.5379 -0.3577 0.0362 14711TIP3 H1 707 7.451 9.081 4.108 -2.3143 -2.9835 1.6283 14711TIP3 H2 708 7.488 9.087 3.961 -2.1439 2.1737 1.7046 14712TIP3 OH2 709 6.701 10.083 1.708 -0.2836 0.2547 -0.7872 14712TIP3 H1 710 6.623 10.136 1.722 -1.7936 -1.0548 -3.5397 14712TIP3 H2 711 6.760 10.140 1.659 -0.9622 0.1810 -1.7174 14713TIP3 OH2 712 9.197 4.939 12.687 0.4107 0.1506 -0.3523 14713TIP3 H1 713 9.274 4.911 12.637 1.5239 0.4667 1.0964 14713TIP3 H2 714 9.155 5.004 12.631 3.0281 2.3877 0.0215 14714TIP3 OH2 715 1.734 10.249 11.122 -0.3636 0.6037 0.0210 14714TIP3 H1 716 1.725 10.331 11.169 -0.9577 -0.0695 1.1284 14714TIP3 H2 717 1.815 10.210 11.155 -0.8112 0.1012 0.5461 14715TIP3 OH2 718 2.663 10.499 11.171 -0.2914 0.5350 -0.1367 14715TIP3 H1 719 2.629 10.437 11.235 0.3023 -0.6514 -0.9327 14715TIP3 H2 720 2.587 10.526 11.120 -0.4914 0.1476 -0.0445 14716TIP3 OH2 721 4.559 7.905 11.985 0.1551 0.1465 0.3382 14716TIP3 H1 722 4.643 7.952 11.987 0.5988 -0.6570 0.8311 14716TIP3 H2 723 4.567 7.845 11.911 -0.9046 1.7043 -1.1057 14717TIP3 OH2 724 6.701 3.613 11.632 -0.0433 -0.2428 0.3558 14717TIP3 H1 725 6.773 3.672 11.608 0.0665 -0.3144 0.5131 14717TIP3 H2 726 6.634 3.629 11.565 0.7298 -1.2809 -0.7103 14718TIP3 OH2 727 1.486 0.685 0.893 -0.3203 0.0452 -0.0165 14718TIP3 H1 728 1.406 0.718 0.934 -0.7277 -0.6322 -0.2656 14718TIP3 H2 729 1.550 0.684 0.964 -1.4518 -2.7169 1.0798 14719TIP3 OH2 730 11.675 10.016 3.083 0.3642 0.0402 0.1352 14719TIP3 H1 731 11.680 10.080 3.154 -0.1909 -0.5798 0.7460 14719TIP3 H2 732 11.649 10.067 3.006 -1.7701 0.3063 0.9800 14720TIP3 OH2 733 9.859 5.276 4.423 -0.1551 0.0671 -0.7232 14720TIP3 H1 734 9.811 5.350 4.461 -0.0420 -0.0346 -0.3767 14720TIP3 H2 735 9.939 5.315 4.386 1.1653 -0.1751 1.6765 14721TIP3 OH2 736 11.287 1.320 11.639 -0.2279 -0.2250 0.3339 14721TIP3 H1 737 11.316 1.410 11.623 -2.4102 0.5997 0.6760 14721TIP3 H2 738 11.280 1.281 11.552 0.7930 -0.1090 0.1886 14722TIP3 OH2 739 0.586 8.883 12.775 0.5206 0.2518 -0.2172 14722TIP3 H1 740 0.516 8.911 12.716 -0.7661 -2.6750 -0.2678 14722TIP3 H2 741 0.626 8.808 12.730 1.7607 0.0598 1.1239 14723TIP3 OH2 742 6.487 2.326 1.698 -0.2375 0.1462 0.4806 14723TIP3 H1 743 6.492 2.363 1.610 1.4935 -0.9972 0.0658 14723TIP3 H2 744 6.442 2.242 1.686 0.9500 -0.5076 0.4913 14724TIP3 OH2 745 1.455 3.079 10.033 -0.2783 -0.1022 -0.0516 14724TIP3 H1 746 1.441 3.152 10.094 -0.7443 0.4691 -0.8141 14724TIP3 H2 747 1.510 3.116 9.964 -0.1895 -0.5935 -0.2497 14725TIP3 OH2 748 8.724 0.723 9.783 0.5222 0.9359 -0.5101 14725TIP3 H1 749 8.629 0.730 9.776 0.5049 0.4034 -0.9366 14725TIP3 H2 750 8.738 0.650 9.844 0.6489 0.7329 -0.7772 14726TIP3 OH2 751 9.282 11.781 1.509 0.3339 0.2854 0.1837 14726TIP3 H1 752 9.237 11.700 1.486 -0.1906 -0.2474 2.7797 14726TIP3 H2 753 9.358 11.783 1.451 0.1574 -1.8695 -0.2132 14727TIP3 OH2 754 10.328 10.172 1.879 0.1555 -0.6534 0.2090 14727TIP3 H1 755 10.340 10.172 1.974 0.1482 -0.2704 0.2130 14727TIP3 H2 756 10.355 10.085 1.851 -0.1134 -0.8676 0.5975 14728TIP3 OH2 757 1.839 3.375 7.946 0.5789 0.2179 0.3389 14728TIP3 H1 758 1.923 3.378 7.902 -0.5953 1.5601 -2.0128 14728TIP3 H2 759 1.819 3.466 7.969 -0.4299 -0.0155 0.4638 14729TIP3 OH2 760 2.207 9.604 3.427 0.4452 -0.4505 0.1172 14729TIP3 H1 761 2.269 9.648 3.486 -0.0493 -0.2629 0.5086 14729TIP3 H2 762 2.127 9.656 3.434 -0.2005 -1.4760 0.6997 14730TIP3 OH2 763 9.466 1.689 9.151 0.3798 0.5157 -0.7134 14730TIP3 H1 764 9.466 1.593 9.149 -2.0212 0.4534 -1.5783 14730TIP3 H2 765 9.389 1.713 9.099 -0.4514 2.8277 1.3867 14731TIP3 OH2 766 9.993 10.859 0.618 -0.3721 -0.1122 -0.3479 14731TIP3 H1 767 9.906 10.864 0.658 0.2637 1.3506 0.9823 14731TIP3 H2 768 10.048 10.912 0.675 0.9940 0.6119 -2.2394 14732TIP3 OH2 769 7.363 0.855 0.267 -0.1399 -0.6048 -0.1494 14732TIP3 H1 770 7.374 0.910 0.344 -1.9317 -0.7900 0.2882 14732TIP3 H2 771 7.385 0.911 0.193 -0.7069 0.3015 0.3621 14733TIP3 OH2 772 3.775 0.320 9.501 -0.3103 0.0480 -0.6651 14733TIP3 H1 773 3.788 0.415 9.512 0.6568 -0.0476 -0.8375 14733TIP3 H2 774 3.792 0.284 9.588 -0.3539 0.0087 -0.6738 14734TIP3 OH2 775 8.510 1.788 1.604 0.0370 0.1878 0.2626 14734TIP3 H1 776 8.555 1.776 1.521 -2.2085 -1.6591 -0.8094 14734TIP3 H2 777 8.483 1.700 1.630 -0.1544 0.8441 2.4692 14735TIP3 OH2 778 1.746 4.008 2.386 0.7541 -0.0252 -0.1756 14735TIP3 H1 779 1.820 4.048 2.342 1.5936 0.0163 1.2116 14735TIP3 H2 780 1.772 4.004 2.478 0.1798 -2.5583 -0.0348 14736TIP3 OH2 781 11.058 2.045 -0.032 -1.2335 0.0842 0.2161 14736TIP3 H1 782 11.102 2.093 0.038 -2.5657 -0.5560 1.5595 14736TIP3 H2 783 10.986 2.000 0.012 -0.7541 -2.1974 -1.1724 14737TIP3 OH2 784 0.692 8.963 8.999 -0.3336 -0.2088 0.1075 14737TIP3 H1 785 0.612 9.008 8.970 0.4916 1.9811 1.0211 14737TIP3 H2 786 0.753 8.975 8.926 0.3076 1.3949 0.8624 14738TIP3 OH2 787 9.416 8.380 12.295 0.3858 -0.5766 -0.2743 14738TIP3 H1 788 9.334 8.429 12.287 0.2912 -1.0218 -3.5391 14738TIP3 H2 789 9.474 8.439 12.344 -0.6662 1.5542 -1.4404 14739TIP3 OH2 790 3.333 7.346 1.426 0.3679 0.4290 -0.6366 14739TIP3 H1 791 3.276 7.421 1.445 -1.0392 -0.4498 -1.1790 14739TIP3 H2 792 3.375 7.368 1.343 1.3969 1.3999 0.1236 14740TIP3 OH2 793 11.196 1.980 9.521 0.0120 0.0021 0.0557 14740TIP3 H1 794 11.220 2.052 9.462 -0.3083 0.5032 0.5261 14740TIP3 H2 795 11.134 2.019 9.582 -0.7814 -0.8842 -0.1658 14741TIP3 OH2 796 8.299 9.685 10.131 -0.4887 0.0506 -0.1850 14741TIP3 H1 797 8.235 9.619 10.103 0.3119 -0.1897 -1.5476 14741TIP3 H2 798 8.347 9.643 10.202 0.0104 -0.8747 -1.0344 14742TIP3 OH2 799 0.865 11.001 4.458 0.0617 -0.2741 -0.1260 14742TIP3 H1 800 0.895 10.941 4.527 0.6107 1.9852 1.7329 14742TIP3 H2 801 0.830 11.076 4.506 1.3790 1.8585 -2.3214 14743TIP3 OH2 802 8.446 1.514 10.262 -0.4028 -0.3104 0.2212 14743TIP3 H1 803 8.497 1.466 10.327 -0.8068 -0.0810 0.7246 14743TIP3 H2 804 8.475 1.604 10.271 0.6713 -0.5046 -1.0303 14744TIP3 OH2 805 2.118 5.430 10.711 0.2484 0.2402 0.0032 14744TIP3 H1 806 2.035 5.396 10.677 -0.7311 0.0128 2.4308 14744TIP3 H2 807 2.174 5.436 10.634 -1.5544 -0.9376 -1.5063 14745TIP3 OH2 808 11.274 7.101 9.162 0.0114 -0.1116 -0.0042 14745TIP3 H1 809 11.206 7.039 9.137 -1.4404 -0.4145 3.9994 14745TIP3 H2 810 11.228 7.184 9.174 0.7525 0.2180 0.6443 14746TIP3 OH2 811 10.170 8.075 0.227 0.0703 0.1949 -0.0201 14746TIP3 H1 812 10.176 8.037 0.140 1.0341 0.7816 -0.2243 14746TIP3 H2 813 10.081 8.054 0.257 0.3971 -1.7700 -0.3084 14747TIP3 OH2 814 11.575 8.133 2.864 0.2535 -0.2259 0.0841 14747TIP3 H1 815 11.507 8.066 2.875 -0.0890 -0.4280 -2.5427 14747TIP3 H2 816 11.528 8.216 2.868 0.0628 -0.3108 -0.3259 14748TIP3 OH2 817 7.852 7.846 10.184 -0.1300 -0.3304 -0.1567 14748TIP3 H1 818 7.877 7.777 10.245 -0.8925 -0.3706 0.1253 14748TIP3 H2 819 7.757 7.850 10.190 -0.2400 -0.4389 -1.4673 14749TIP3 OH2 820 2.333 5.129 10.545 -0.4279 -0.1385 0.0860 14749TIP3 H1 821 2.279 5.126 10.623 -1.0638 -0.8769 -0.3619 14749TIP3 H2 822 2.420 5.103 10.574 -0.4082 0.6300 0.7343 14750TIP3 OH2 823 8.817 9.794 0.447 -0.3771 -0.1862 -0.3713 14750TIP3 H1 824 8.908 9.766 0.444 -0.9056 -2.0313 -1.1193 14750TIP3 H2 825 8.780 9.746 0.521 -0.8428 0.1700 -0.3724 14751TIP3 OH2 826 10.642 1.884 0.882 -0.4594 0.0727 0.3503 14751TIP3 H1 827 10.657 1.933 0.802 -0.0343 -0.5817 0.0261 14751TIP3 H2 828 10.717 1.825 0.889 -2.3842 -2.7507 -0.9308 14752TIP3 OH2 829 8.178 10.289 11.232 -0.2429 -0.1749 -0.0621 14752TIP3 H1 830 8.247 10.279 11.167 -0.3650 1.8229 -0.5480 14752TIP3 H2 831 8.218 10.261 11.314 -0.2968 -3.4222 -0.9946 14753TIP3 OH2 832 1.907 5.242 1.412 0.1360 0.2759 0.1659 14753TIP3 H1 833 1.854 5.162 1.403 -0.8542 0.8134 0.9373 14753TIP3 H2 834 1.961 5.244 1.333 -1.0290 -0.2893 -0.6844 14754TIP3 OH2 835 0.277 9.840 9.053 0.5736 0.0420 0.5547 14754TIP3 H1 836 0.209 9.876 8.996 -0.8158 -2.4171 0.5177 14754TIP3 H2 837 0.340 9.911 9.063 -1.3205 1.9895 -0.5013 14755TIP3 OH2 838 3.457 4.270 11.582 -0.4545 0.6318 -0.2888 14755TIP3 H1 839 3.516 4.198 11.604 -1.1275 -0.3447 -1.4934 14755TIP3 H2 840 3.384 4.260 11.643 -0.6442 0.1319 -0.5849 14756TIP3 OH2 841 0.866 5.983 1.732 -0.4519 -0.2834 -0.0339 14756TIP3 H1 842 0.858 6.069 1.772 1.5761 -0.4272 0.8030 14756TIP3 H2 843 0.867 6.000 1.637 -1.4428 0.4420 0.0718 14757TIP3 OH2 844 1.404 4.285 1.127 0.0737 0.6530 0.4989 14757TIP3 H1 845 1.432 4.263 1.038 -1.5827 -0.1280 0.1346 14757TIP3 H2 846 1.480 4.264 1.181 2.0743 3.5709 -0.9295 14758TIP3 OH2 847 6.643 4.153 2.221 -0.2962 0.1986 -0.0292 14758TIP3 H1 848 6.611 4.197 2.142 0.3147 -0.0174 -0.4025 14758TIP3 H2 849 6.735 4.134 2.203 -0.6782 -1.7882 -0.1528 14759TIP3 OH2 850 2.986 9.106 9.709 -0.2701 -0.2682 0.3995 14759TIP3 H1 851 2.908 9.057 9.735 0.3031 -0.9718 0.8443 14759TIP3 H2 852 2.991 9.178 9.771 -1.0169 0.2652 -0.1421 14760TIP3 OH2 853 7.197 10.686 10.328 0.0458 -0.1538 0.0120 14760TIP3 H1 854 7.157 10.644 10.252 0.1266 -1.0624 0.4625 14760TIP3 H2 855 7.126 10.739 10.365 -0.0430 0.1623 -0.5876 14761TIP3 OH2 856 7.074 1.914 9.245 0.0334 0.5226 -0.2686 14761TIP3 H1 857 7.056 1.830 9.202 0.3376 -0.0752 0.7547 14761TIP3 H2 858 6.996 1.930 9.298 -1.0231 2.0095 -2.1272 14762TIP3 OH2 859 5.857 5.631 11.954 0.1472 0.1571 -0.6853 14762TIP3 H1 860 5.937 5.637 12.007 -0.4197 2.1148 0.0397 14762TIP3 H2 861 5.885 5.655 11.866 -0.2203 5.4258 0.3227 14763TIP3 OH2 862 10.477 5.640 3.164 0.1604 -0.0724 0.1521 14763TIP3 H1 863 10.407 5.621 3.102 0.6960 0.4693 -0.6424 14763TIP3 H2 864 10.503 5.554 3.198 0.2617 -0.4486 -0.8409 14764TIP3 OH2 865 7.347 1.304 11.803 -1.1330 -0.1399 -0.1152 14764TIP3 H1 866 7.408 1.235 11.829 -1.3877 -0.9849 -1.6298 14764TIP3 H2 867 7.371 1.379 11.857 1.4401 -0.3530 -0.8346 14765TIP3 OH2 868 4.905 0.821 11.159 0.4264 -0.4114 0.2215 14765TIP3 H1 869 4.857 0.890 11.114 1.2310 -0.0357 -0.0925 14765TIP3 H2 870 4.883 0.832 11.252 0.0765 -0.1166 0.1046 14766TIP3 OH2 871 6.135 5.247 4.361 -0.8761 0.2875 0.1783 14766TIP3 H1 872 6.062 5.204 4.405 -0.3151 0.2001 1.0473 14766TIP3 H2 873 6.212 5.223 4.413 0.1167 -1.4262 -1.9309 14767TIP3 OH2 874 2.502 6.200 11.739 -0.0075 0.2581 0.1643 14767TIP3 H1 875 2.480 6.217 11.647 1.8022 -0.1370 -0.3856 14767TIP3 H2 876 2.438 6.251 11.789 -0.6536 0.9591 -1.3236 14768TIP3 OH2 877 7.765 7.464 0.680 -0.1324 0.1797 -0.4088 14768TIP3 H1 878 7.677 7.503 0.681 -0.3433 0.0010 3.7839 14768TIP3 H2 879 7.780 7.435 0.770 3.3539 -1.9456 -1.4674 14769TIP3 OH2 880 0.407 6.210 3.576 -0.5208 0.1182 -0.7381 14769TIP3 H1 881 0.467 6.176 3.510 -0.0854 0.7573 -0.6845 14769TIP3 H2 882 0.376 6.293 3.540 -0.9912 0.0267 -0.5461 14770TIP3 OH2 883 3.071 2.430 0.467 0.3938 -0.3246 -0.2798 14770TIP3 H1 884 3.054 2.520 0.495 -0.8758 -0.8347 0.6976 14770TIP3 H2 885 3.049 2.430 0.374 0.9270 0.4988 -0.4160 14771TIP3 OH2 886 10.250 9.448 2.811 -0.2544 0.1748 0.1075 14771TIP3 H1 887 10.250 9.431 2.717 -2.0853 0.7986 -0.0337 14771TIP3 H2 888 10.282 9.366 2.850 2.8013 0.6431 -1.0949 14772TIP3 OH2 889 3.788 2.766 1.838 0.5048 0.2180 -0.4270 14772TIP3 H1 890 3.758 2.840 1.786 0.5187 0.3799 -0.2044 14772TIP3 H2 891 3.752 2.689 1.794 0.0311 0.3911 -0.3473 14773TIP3 OH2 892 0.989 0.835 2.510 -0.0212 0.2091 0.0876 14773TIP3 H1 893 1.047 0.904 2.477 -0.2856 -0.5585 -2.1713 14773TIP3 H2 894 1.031 0.805 2.591 0.5085 2.4423 0.7068 14774TIP3 OH2 895 1.433 9.259 12.018 0.1507 0.8464 0.3202 14774TIP3 H1 896 1.497 9.223 12.080 -1.5832 0.5955 2.0561 14774TIP3 H2 897 1.456 9.352 12.012 1.8226 0.4229 -0.6124 14775TIP3 OH2 898 4.136 4.752 11.468 -0.2543 0.1205 0.2529 14775TIP3 H1 899 4.059 4.729 11.416 -0.2787 -0.7993 0.6693 14775TIP3 H2 900 4.140 4.847 11.464 -1.5827 0.2055 0.4607 14776TIP3 OH2 901 9.957 9.264 9.855 0.1159 -0.0131 -0.0724 14776TIP3 H1 902 9.977 9.334 9.793 1.3531 -0.5527 -0.3177 14776TIP3 H2 903 9.974 9.303 9.941 -0.9792 0.5332 -0.0775 14777TIP3 OH2 904 1.618 7.359 9.541 0.1432 -0.3094 0.0694 14777TIP3 H1 905 1.593 7.336 9.452 3.6455 2.2007 -1.8328 14777TIP3 H2 906 1.575 7.443 9.557 1.3458 0.3922 -0.2657 14778TIP3 OH2 907 9.328 7.012 2.869 0.5360 0.3807 0.2048 14778TIP3 H1 908 9.296 7.052 2.949 -0.5521 -0.2801 0.1254 14778TIP3 H2 909 9.376 7.082 2.824 -0.8552 1.4471 0.3088 14779TIP3 OH2 910 0.145 6.098 9.338 0.5194 0.0613 0.1269 14779TIP3 H1 911 0.175 6.187 9.356 1.2525 -0.6647 3.1234 14779TIP3 H2 912 0.050 6.103 9.344 0.3651 1.0343 -2.2166 14780TIP3 OH2 913 8.100 8.323 3.938 0.5901 0.6842 0.1769 14780TIP3 H1 914 8.048 8.243 3.936 -0.6273 1.3625 1.9325 14780TIP3 H2 915 8.191 8.294 3.924 -0.0599 -0.6713 -1.6523 14781TIP3 OH2 916 8.912 11.150 9.801 -0.6826 0.3120 0.1268 14781TIP3 H1 917 8.845 11.166 9.867 0.5289 -0.5675 1.6433 14781TIP3 H2 918 8.914 11.055 9.791 0.6865 0.2773 0.5231 14782TIP3 OH2 919 7.782 1.260 10.428 0.2968 0.5777 -0.4621 14782TIP3 H1 920 7.789 1.330 10.494 0.4022 0.7129 -0.6168 14782TIP3 H2 921 7.866 1.215 10.433 -0.1324 -0.1675 0.3409 14783TIP3 OH2 922 1.268 7.433 9.716 0.0683 -0.2520 0.0553 14783TIP3 H1 923 1.261 7.498 9.786 1.1671 0.3404 -0.3693 14783TIP3 H2 924 1.286 7.351 9.761 0.8818 0.1437 0.4729 14784TIP3 OH2 925 11.389 4.527 2.100 -0.5434 -0.3321 -0.0834 14784TIP3 H1 926 11.461 4.501 2.158 1.7636 3.3273 -0.9694 14784TIP3 H2 927 11.332 4.580 2.156 -1.3361 -1.3217 0.0667 14785TIP3 OH2 928 11.664 6.187 0.477 -0.0120 0.0572 -0.3212 14785TIP3 H1 929 11.652 6.226 0.390 -0.0821 0.5890 -0.0781 14785TIP3 H2 930 11.664 6.093 0.461 -1.6093 0.0951 -0.7157 14786TIP3 OH2 931 0.977 7.637 9.617 -0.0582 -0.6768 -0.5642 14786TIP3 H1 932 0.935 7.572 9.674 -2.1385 -0.4425 -1.7086 14786TIP3 H2 933 1.044 7.588 9.569 -0.2515 -1.5236 0.0090 14787TIP3 OH2 934 2.048 8.013 -0.022 -0.6584 -0.0441 0.1985 14787TIP3 H1 935 2.060 8.005 0.073 0.5266 -0.8814 0.0011 14787TIP3 H2 936 2.010 7.929 -0.049 -0.2727 -0.1066 -0.1655 14788TIP3 OH2 937 10.939 0.253 12.198 -0.2277 -0.2100 0.2622 14788TIP3 H1 938 10.935 0.345 12.224 -1.2439 -0.0405 -0.4444 14788TIP3 H2 939 10.865 0.242 12.138 0.8609 -1.0661 -0.9723 14789TIP3 OH2 940 5.438 6.018 9.229 0.0519 -0.0417 -0.4930 14789TIP3 H1 941 5.447 6.000 9.322 1.6794 -1.9453 -0.9604 14789TIP3 H2 942 5.399 5.939 9.192 -0.7651 0.7647 -1.4182 14790TIP3 OH2 943 2.072 8.973 0.506 -0.0569 -0.1059 -0.0519 14790TIP3 H1 944 2.019 8.894 0.511 -2.4962 1.4399 0.0825 14790TIP3 H2 945 2.043 9.026 0.580 0.6915 1.3916 -0.7932 14791TIP3 OH2 946 6.672 0.753 1.260 0.0149 -0.2997 0.2711 14791TIP3 H1 947 6.674 0.842 1.293 -1.4713 0.0333 -0.4423 14791TIP3 H2 948 6.611 0.707 1.318 1.6328 -1.1936 1.3456 14792TIP3 OH2 949 0.977 10.391 5.068 -0.0028 0.0294 -0.2328 14792TIP3 H1 950 0.908 10.443 5.026 -0.6989 -0.0066 0.8359 14792TIP3 H2 951 1.057 10.417 5.022 -0.7388 -0.1340 -1.6846 14793TIP3 OH2 952 2.895 4.831 11.135 -0.6404 0.4739 0.2021 14793TIP3 H1 953 2.866 4.775 11.063 -2.0488 -0.5299 1.4848 14793TIP3 H2 954 2.843 4.910 11.127 0.6478 1.2283 -1.0355 14794TIP3 OH2 955 9.924 0.135 1.258 0.3946 -0.0701 -0.1360 14794TIP3 H1 956 9.929 0.040 1.267 0.5212 -0.1059 -0.5710 14794TIP3 H2 957 9.949 0.153 1.167 -2.2770 0.1437 -0.9189 14795TIP3 OH2 958 8.279 7.399 9.922 0.0189 -1.0597 -0.0001 14795TIP3 H1 959 8.339 7.363 9.987 1.3216 1.9604 0.6305 14795TIP3 H2 960 8.240 7.476 9.964 0.0171 0.3265 -2.3432 14796TIP3 OH2 961 3.691 4.223 0.333 -0.1937 -0.2202 0.1267 14796TIP3 H1 962 3.735 4.185 0.256 1.2179 -1.6098 1.5429 14796TIP3 H2 963 3.603 4.185 0.332 0.0624 -0.8214 -0.3902 14797TIP3 OH2 964 5.528 0.391 9.813 0.2280 -0.1615 -0.4398 14797TIP3 H1 965 5.507 0.407 9.905 -0.9009 -0.4096 -0.6404 14797TIP3 H2 966 5.575 0.308 9.813 -0.6235 -0.6531 -0.1723 14798TIP3 OH2 967 8.240 11.573 0.850 0.1110 0.5280 0.1843 14798TIP3 H1 968 8.210 11.637 0.914 1.7327 0.4801 1.0526 14798TIP3 H2 969 8.252 11.623 0.769 1.5815 1.4273 0.9067 14799TIP3 OH2 970 3.925 11.125 11.926 0.2340 0.1545 0.7712 14799TIP3 H1 971 3.996 11.061 11.914 -0.3973 -0.4635 0.2195 14799TIP3 H2 972 3.949 11.173 12.005 0.6597 -0.8538 1.2761 14800TIP3 OH2 973 11.127 5.140 4.464 0.5781 -0.0682 0.5907 14800TIP3 H1 974 11.110 5.066 4.522 0.2279 0.0472 0.6360 14800TIP3 H2 975 11.222 5.152 4.468 0.8053 -1.3490 -0.4530 14801TIP3 OH2 976 2.375 5.853 4.439 -0.6682 0.5119 0.2169 14801TIP3 H1 977 2.311 5.924 4.448 0.8977 2.0682 -0.2678 14801TIP3 H2 978 2.389 5.822 4.528 0.2011 2.3077 0.7403 14802TIP3 OH2 979 11.422 10.538 10.236 -0.2226 -0.0068 -0.2619 14802TIP3 H1 980 11.507 10.517 10.275 -0.6260 -0.1124 0.5872 14802TIP3 H2 981 11.367 10.462 10.255 -0.2397 -0.3668 -1.6679 14803TIP3 OH2 982 0.755 9.708 0.321 -0.5575 -0.5260 -0.3496 14803TIP3 H1 983 0.707 9.790 0.312 1.0556 0.7496 1.7937 14803TIP3 H2 984 0.695 9.650 0.368 -1.2136 -0.1150 -0.6770 14804TIP3 OH2 985 11.774 7.020 0.216 0.6159 0.1572 0.1939 14804TIP3 H1 986 11.743 7.076 0.145 1.5659 0.4184 -0.0319 14804TIP3 H2 987 11.816 6.946 0.172 -0.6034 -0.7438 0.4903 14805TIP3 OH2 988 2.971 0.904 1.387 0.1484 -0.1421 0.4596 14805TIP3 H1 989 2.975 0.809 1.395 -1.6063 -0.2306 0.6667 14805TIP3 H2 990 2.925 0.919 1.305 1.2004 0.5616 -0.0200 14806TIP3 OH2 991 6.206 10.287 4.499 0.3278 -0.8662 -0.2825 14806TIP3 H1 992 6.165 10.242 4.573 -0.5715 -1.0026 -0.8576 14806TIP3 H2 993 6.212 10.220 4.431 -0.1962 -0.3573 -0.8357 14807TIP3 OH2 994 6.846 10.230 10.938 -0.1635 -0.3684 -0.4030 14807TIP3 H1 995 6.846 10.193 10.850 -0.5968 1.2759 -1.1361 14807TIP3 H2 996 6.783 10.176 10.987 0.1577 -1.3539 -1.0577 14808TIP3 OH2 997 7.026 9.289 3.777 0.1278 -0.3606 0.6720 14808TIP3 H1 998 7.064 9.279 3.690 0.4027 0.0893 0.7378 14808TIP3 H2 999 7.084 9.239 3.835 0.7273 0.4515 0.7962 14809TIP3 OH2 1000 6.296 5.654 11.502 -0.3845 -0.6695 -0.3328 14809TIP3 H1 1001 6.271 5.639 11.410 -0.9335 0.5183 -0.3907 14809TIP3 H2 1002 6.377 5.604 11.513 0.8229 0.8005 -2.0523 14810TIP3 OH2 1003 8.020 11.478 12.303 -0.3273 -0.4195 -0.0310 14810TIP3 H1 1004 7.982 11.391 12.312 -2.3728 0.4863 0.6356 14810TIP3 H2 1005 7.969 11.520 12.234 1.3395 -0.0622 -1.1207 14811TIP3 OH2 1006 10.682 0.132 11.906 -0.0169 1.1984 -0.4005 14811TIP3 H1 1007 10.708 0.216 11.945 1.6659 0.5499 -0.0185 14811TIP3 H2 1008 10.699 0.142 11.813 1.7442 0.8066 -0.1677 14812TIP3 OH2 1009 2.718 4.128 9.788 -0.1169 -0.1961 -0.2158 14812TIP3 H1 1010 2.670 4.050 9.761 -1.2011 0.3992 -0.0594 14812TIP3 H2 1011 2.661 4.201 9.764 0.4588 0.5055 0.4815 14813TIP3 OH2 1012 5.722 7.865 11.193 -0.3499 0.8607 -0.1887 14813TIP3 H1 1013 5.697 7.783 11.150 4.5360 -0.5202 -1.0798 14813TIP3 H2 1014 5.689 7.857 11.282 -1.2554 -1.4521 -0.6630 14814TIP3 OH2 1015 2.024 8.222 12.777 0.3231 0.0204 -0.2535 14814TIP3 H1 1016 1.930 8.229 12.759 0.1314 -1.0301 0.3004 14814TIP3 H2 1017 2.030 8.163 12.852 1.3858 0.7422 0.2578 14815TIP3 OH2 1018 11.796 8.836 9.223 0.2031 -0.5950 0.3439 14815TIP3 H1 1019 11.759 8.886 9.150 1.5148 -0.3007 -0.1558 14815TIP3 H2 1020 11.888 8.864 9.227 0.2911 -0.9788 1.7894 14816TIP3 OH2 1021 0.502 4.459 2.105 0.1464 -0.8691 0.2201 14816TIP3 H1 1022 0.487 4.548 2.075 4.2158 0.1194 0.6000 14816TIP3 H2 1023 0.432 4.442 2.167 0.0211 2.6215 1.2111 14817TIP3 OH2 1024 0.826 6.746 3.095 -0.7494 -0.5720 0.6685 14817TIP3 H1 1025 0.744 6.720 3.137 -1.8034 -0.7242 -1.3218 14817TIP3 H2 1026 0.807 6.832 3.057 0.1709 -0.3973 0.5844 14818TIP3 OH2 1027 2.905 6.362 3.332 -0.5074 -0.5861 0.1161 14818TIP3 H1 1028 2.999 6.364 3.348 -0.3014 -1.4987 -0.8604 14818TIP3 H2 1029 2.883 6.268 3.331 -1.5179 -0.3718 0.8297 14819TIP3 OH2 1030 11.633 1.760 0.370 0.1106 0.0230 -0.2863 14819TIP3 H1 1031 11.643 1.714 0.287 -0.8485 -2.8349 1.0421 14819TIP3 H2 1032 11.539 1.778 0.376 0.0400 -0.5905 0.5446 14820TIP3 OH2 1033 6.229 3.159 9.308 0.8362 -0.3629 0.4157 14820TIP3 H1 1034 6.273 3.119 9.233 1.7365 -0.3358 0.9178 14820TIP3 H2 1035 6.258 3.108 9.383 1.9563 1.1373 1.0648 14821TIP3 OH2 1036 10.559 7.612 1.670 0.0465 0.5822 -0.0963 14821TIP3 H1 1037 10.627 7.600 1.736 0.6566 -0.3143 -0.8455 14821TIP3 H2 1038 10.507 7.687 1.700 0.5215 0.4049 1.1959 14822TIP3 OH2 1039 6.314 5.679 11.093 0.3347 0.2330 -0.1046 14822TIP3 H1 1040 6.267 5.628 11.160 -1.9367 2.0237 -0.1979 14822TIP3 H2 1041 6.318 5.767 11.130 1.7583 0.6101 -1.0925 14823TIP3 OH2 1042 3.950 3.156 8.736 0.2829 0.0858 -0.2651 14823TIP3 H1 1043 3.910 3.241 8.752 1.6289 0.6599 0.1816 14823TIP3 H2 1044 4.003 3.139 8.813 1.6536 -0.1980 -1.2321 14824TIP3 OH2 1045 8.252 7.219 4.828 -0.0085 0.0942 0.5181 14824TIP3 H1 1046 8.168 7.257 4.806 0.0974 -0.4779 -0.9839 14824TIP3 H2 1047 8.316 7.273 4.781 0.5642 0.9808 2.2236 14825TIP3 OH2 1048 8.149 3.329 4.068 -0.4110 -0.2339 -0.5597 14825TIP3 H1 1049 8.227 3.347 4.120 -1.4247 2.0350 0.3094 14825TIP3 H2 1050 8.089 3.287 4.130 -1.2297 1.5227 -0.0768 14826TIP3 OH2 1051 7.683 10.640 12.288 0.1814 -0.0911 0.3589 14826TIP3 H1 1052 7.713 10.569 12.345 0.5972 0.4322 0.7946 14826TIP3 H2 1053 7.726 10.718 12.322 -0.2475 0.3674 -0.1430 14827TIP3 OH2 1054 2.740 0.939 2.673 -0.2413 -0.4320 0.2759 14827TIP3 H1 1055 2.722 0.887 2.594 0.3564 0.3595 -0.3975 14827TIP3 H2 1056 2.658 0.986 2.690 -0.3968 -0.6632 0.1757 14828TIP3 OH2 1057 4.319 7.561 1.716 0.1881 0.1893 -0.5626 14828TIP3 H1 1058 4.242 7.505 1.720 1.4478 -1.5641 0.5647 14828TIP3 H2 1059 4.295 7.638 1.767 -0.6699 -0.5454 0.1675 14829TIP3 OH2 1060 5.998 2.838 0.135 -0.1557 -0.1912 -0.6306 14829TIP3 H1 1061 6.085 2.879 0.127 0.9310 -1.6426 2.1255 14829TIP3 H2 1062 5.958 2.883 0.209 -0.1171 -2.0401 0.5865 14830TIP3 OH2 1063 4.021 5.583 9.832 0.3283 0.3294 0.2828 14830TIP3 H1 1064 4.017 5.554 9.741 -1.4374 2.3977 -0.3876 14830TIP3 H2 1065 3.933 5.565 9.866 0.1797 1.8300 0.7745 14831TIP3 OH2 1066 1.842 3.416 11.029 -0.2374 -0.3545 0.1058 14831TIP3 H1 1067 1.890 3.465 11.095 -2.0743 0.5855 0.8046 14831TIP3 H2 1068 1.819 3.481 10.963 0.5112 -1.0445 -0.8671 14832TIP3 OH2 1069 1.737 4.540 3.469 0.3719 -0.6292 -0.1501 14832TIP3 H1 1070 1.726 4.634 3.450 2.2575 0.2922 2.6485 14832TIP3 H2 1071 1.686 4.526 3.549 0.0343 -2.0412 -0.5919 14833TIP3 OH2 1072 4.987 2.552 3.234 0.0799 -0.0566 -0.1509 14833TIP3 H1 1073 4.986 2.584 3.324 -1.7946 -0.4052 -0.0154 14833TIP3 H2 1074 4.983 2.457 3.242 0.1159 -0.1025 -0.6150 14834TIP3 OH2 1075 4.760 8.052 3.474 -0.2690 -0.3599 -0.3464 14834TIP3 H1 1076 4.756 8.103 3.555 0.3096 3.1362 -2.3239 14834TIP3 H2 1077 4.824 7.983 3.493 -0.0094 0.4348 2.0786 14835TIP3 OH2 1078 5.801 2.323 4.112 -0.1970 0.6882 0.1581 14835TIP3 H1 1079 5.745 2.282 4.047 0.8175 -0.6427 0.0987 14835TIP3 H2 1080 5.760 2.301 4.196 1.1252 -1.8000 0.2261 14836TIP3 OH2 1081 11.284 2.791 3.709 -0.2456 -0.4978 -0.0035 14836TIP3 H1 1082 11.296 2.762 3.800 1.2489 0.5726 0.1728 14836TIP3 H2 1083 11.242 2.876 3.717 -0.2347 -0.4634 -0.3145 14837TIP3 OH2 1084 10.107 10.221 3.373 0.5997 0.6563 -0.1016 14837TIP3 H1 1085 10.045 10.239 3.302 1.3427 1.0884 -0.6431 14837TIP3 H2 1086 10.089 10.130 3.398 0.3892 0.4807 -0.8828 14838TIP3 OH2 1087 0.474 7.627 10.934 -0.4502 0.2219 0.0938 14838TIP3 H1 1088 0.389 7.654 10.899 0.4395 1.3199 -1.3249 14838TIP3 H2 1089 0.465 7.636 11.029 -2.2549 -0.7525 0.0503 14839TIP3 OH2 1090 5.760 9.859 3.063 -0.4016 -0.2198 0.0751 14839TIP3 H1 1091 5.763 9.954 3.053 -3.1592 -0.0385 0.1924 14839TIP3 H2 1092 5.825 9.840 3.130 -1.1608 1.8558 1.4954 14840TIP3 OH2 1093 9.536 5.081 3.258 -0.0957 -0.5877 0.0829 14840TIP3 H1 1094 9.447 5.047 3.264 0.5984 -2.2193 3.7434 14840TIP3 H2 1095 9.580 5.023 3.195 -1.2842 -0.4544 -0.9066 14841TIP3 OH2 1096 4.817 11.470 4.025 -0.4474 -0.4419 -0.1764 14841TIP3 H1 1097 4.821 11.399 4.089 -0.7917 -0.8843 -0.6376 14841TIP3 H2 1098 4.805 11.426 3.941 -2.3292 0.2157 -0.2968 14842TIP3 OH2 1099 1.961 0.906 9.382 -0.0353 0.0490 -0.5352 14842TIP3 H1 1100 2.054 0.888 9.366 -0.1955 -1.5186 0.1722 14842TIP3 H2 1101 1.916 0.827 9.354 -1.2585 1.0710 -1.5671 14843TIP3 OH2 1102 2.762 11.504 0.232 -0.1385 0.2353 -0.1205 14843TIP3 H1 1103 2.773 11.546 0.317 0.4737 -0.6335 0.2416 14843TIP3 H2 1104 2.851 11.497 0.196 -0.0764 -1.6520 0.2910 14844TIP3 OH2 1105 2.339 7.579 2.066 -0.1640 -1.2384 0.3899 14844TIP3 H1 1106 2.428 7.571 2.100 0.1156 2.2469 0.8161 14844TIP3 H2 1107 2.289 7.616 2.138 -0.8632 1.0001 -1.1568 14845TIP3 OH2 1108 8.471 5.227 2.209 0.5749 0.3284 0.8512 14845TIP3 H1 1109 8.432 5.159 2.154 -0.2584 -0.9058 2.8700 14845TIP3 H2 1110 8.565 5.220 2.193 0.7565 -2.8061 2.5233 14846TIP3 OH2 1111 3.248 5.838 3.916 0.5152 0.1395 0.1991 14846TIP3 H1 1112 3.270 5.792 3.997 1.6018 0.1618 -0.0660 14846TIP3 H2 1113 3.332 5.867 3.881 -0.1162 3.0904 0.7840 14847TIP3 OH2 1114 11.493 7.247 9.343 -0.8338 -0.1718 -0.3888 14847TIP3 H1 1115 11.438 7.180 9.302 1.0325 -1.1140 -1.4794 14847TIP3 H2 1116 11.462 7.252 9.433 -1.4567 -2.0452 -0.4569 14848TIP3 OH2 1117 7.576 9.219 2.521 -0.3828 0.6626 -0.0812 14848TIP3 H1 1118 7.593 9.291 2.460 0.0829 0.5736 -0.0563 14848TIP3 H2 1119 7.584 9.140 2.467 2.7867 0.3809 0.6064 14849TIP3 OH2 1120 8.462 8.885 2.124 -0.2532 0.7019 -0.2057 14849TIP3 H1 1121 8.377 8.923 2.101 0.2656 1.6773 -0.5754 14849TIP3 H2 1122 8.473 8.812 2.062 -0.0059 1.7274 -1.3970 14850TIP3 OH2 1123 10.761 1.925 2.599 0.0514 -0.1175 -0.1821 14850TIP3 H1 1124 10.833 1.969 2.645 0.6367 -0.5343 -0.6925 14850TIP3 H2 1125 10.682 1.960 2.640 0.5251 0.8601 -0.0811 14851TIP3 OH2 1126 0.520 5.371 8.349 0.2586 -0.0146 -0.5926 14851TIP3 H1 1127 0.614 5.365 8.336 0.1870 0.4529 -1.4155 14851TIP3 H2 1128 0.497 5.458 8.318 -0.2680 0.3555 0.7978 14852TIP3 OH2 1129 8.025 10.216 1.256 -0.1711 0.4031 0.0132 14852TIP3 H1 1130 8.002 10.226 1.348 1.5480 1.8243 0.3471 14852TIP3 H2 1131 8.116 10.245 1.251 0.0455 -0.4739 -1.9959 14853TIP3 OH2 1132 2.067 6.091 1.068 -0.0406 0.6609 -0.0110 14853TIP3 H1 1133 2.071 6.026 0.998 2.5506 0.5994 0.1190 14853TIP3 H2 1134 1.973 6.103 1.084 -0.6378 -1.1087 -1.8021 14854TIP3 OH2 1135 6.643 7.383 8.925 0.2827 0.4441 -0.4768 14854TIP3 H1 1136 6.729 7.359 8.890 -0.4519 -2.2588 -0.6274 14854TIP3 H2 1137 6.663 7.436 9.002 2.2073 -1.9590 0.8176 14855TIP3 OH2 1138 11.395 1.559 1.851 -0.5054 0.0862 -0.6668 14855TIP3 H1 1139 11.412 1.643 1.808 1.9198 1.1751 2.0928 14855TIP3 H2 1140 11.311 1.530 1.814 -0.6623 2.8945 -2.8988 14856TIP3 OH2 1141 7.337 6.591 2.221 -0.1290 0.0040 0.3576 14856TIP3 H1 1142 7.249 6.586 2.259 -0.3401 2.2277 0.2988 14856TIP3 H2 1143 7.332 6.538 2.141 -1.3740 -0.0431 0.4464 14857TIP3 OH2 1144 4.435 10.359 10.159 -0.4189 0.3824 0.1701 14857TIP3 H1 1145 4.481 10.317 10.086 -0.4740 0.1779 0.2534 14857TIP3 H2 1146 4.449 10.453 10.145 -2.6935 0.5374 -1.6291 14858TIP3 OH2 1147 8.724 3.144 0.518 -0.2619 -0.2145 -0.1544 14858TIP3 H1 1148 8.792 3.193 0.565 -0.7198 0.6802 -0.4120 14858TIP3 H2 1149 8.717 3.061 0.566 0.2170 0.1375 0.5426 14859TIP3 OH2 1150 3.963 10.528 12.833 -0.6585 -0.1372 -0.3665 14859TIP3 H1 1151 3.879 10.507 12.874 0.3296 -0.2249 1.7700 14859TIP3 H2 1152 3.998 10.600 12.885 0.0617 0.7512 -1.9917 14860TIP3 OH2 1153 9.992 2.968 10.975 0.0908 0.2053 0.2557 14860TIP3 H1 1154 10.074 3.015 10.961 -0.2345 0.8744 0.5240 14860TIP3 H2 1155 9.998 2.891 10.919 1.3750 -0.3520 1.1338 14861TIP3 OH2 1156 5.921 0.808 1.231 -0.0688 0.2928 0.2501 14861TIP3 H1 1157 5.940 0.898 1.204 -0.2604 0.3101 0.1732 14861TIP3 H2 1158 5.941 0.806 1.324 -2.5483 1.1221 0.8799 14862TIP3 OH2 1159 5.249 8.601 0.288 0.3286 0.1199 -0.0229 14862TIP3 H1 1160 5.326 8.658 0.283 0.2488 0.1323 -1.7454 14862TIP3 H2 1161 5.265 8.544 0.363 1.9569 0.1982 -0.2911 14863TIP3 OH2 1162 8.417 10.570 11.113 -0.6569 -0.2216 0.0312 14863TIP3 H1 1163 8.421 10.475 11.119 1.0352 -0.3367 -1.8117 14863TIP3 H2 1164 8.508 10.597 11.097 -1.5129 1.3412 -3.0663 14864TIP3 OH2 1165 8.149 4.919 2.287 0.0304 -0.3202 0.6097 14864TIP3 H1 1166 8.168 4.911 2.194 -1.8398 0.2874 0.1284 14864TIP3 H2 1167 8.055 4.899 2.295 -0.1573 0.9167 2.1437 14865TIP3 OH2 1168 10.867 1.254 0.773 -0.5573 -0.2371 -0.0030 14865TIP3 H1 1169 10.910 1.226 0.693 0.3835 -1.3577 0.8730 14865TIP3 H2 1170 10.836 1.174 0.814 -1.2381 0.3398 0.6588 14866TIP3 OH2 1171 9.115 9.033 1.932 0.1905 -0.3303 -0.7039 14866TIP3 H1 1172 9.182 9.030 1.863 0.5223 -1.0591 -0.3588 14866TIP3 H2 1173 9.117 8.946 1.971 0.5657 0.2913 0.7526 14867TIP3 OH2 1174 2.150 5.722 9.551 -0.2745 0.0772 -0.7556 14867TIP3 H1 1175 2.119 5.656 9.489 0.7752 0.5358 -1.8099 14867TIP3 H2 1176 2.193 5.788 9.496 0.8650 0.3974 0.4732 14868TIP3 OH2 1177 11.763 10.583 0.203 -0.2352 0.7339 -0.1089 14868TIP3 H1 1178 11.804 10.498 0.219 0.0143 -0.0520 -3.8653 14868TIP3 H2 1179 11.797 10.640 0.272 -0.3549 -2.1088 2.5025 14869TIP3 OH2 1180 0.789 9.999 9.984 1.0042 0.6622 0.0747 14869TIP3 H1 1181 0.698 10.028 9.983 0.5998 -0.5309 0.1771 14869TIP3 H2 1182 0.821 10.022 10.071 1.2033 2.2068 -0.3796 14870TIP3 OH2 1183 2.115 4.540 3.248 0.2241 0.1093 -0.0549 14870TIP3 H1 1184 2.057 4.581 3.184 0.8962 0.0266 -0.7184 14870TIP3 H2 1185 2.066 4.547 3.331 -1.4806 -1.4367 -0.8600 14871TIP3 OH2 1186 5.831 6.694 2.058 0.3140 -0.2947 -0.0902 14871TIP3 H1 1187 5.823 6.603 2.029 0.0600 -0.0902 -0.6803 14871TIP3 H2 1188 5.921 6.719 2.036 0.4986 -0.5104 0.4033 14872TIP3 OH2 1189 10.764 9.413 1.890 0.4354 -0.3335 -0.0933 14872TIP3 H1 1190 10.736 9.323 1.906 -0.0036 -0.0485 0.8165 14872TIP3 H2 1191 10.807 9.410 1.805 -1.2577 -1.0422 -0.9762 14873TIP3 OH2 1192 6.968 1.935 9.830 0.0604 -0.0222 0.2460 14873TIP3 H1 1193 6.884 1.919 9.787 0.2524 -1.0947 0.2367 14873TIP3 H2 1194 6.962 2.025 9.862 -1.0542 -0.0508 0.1604 14874TIP3 OH2 1195 1.278 2.553 3.243 0.3332 -0.3000 -0.1884 14874TIP3 H1 1196 1.190 2.588 3.257 0.4332 0.7322 -1.7588 14874TIP3 H2 1197 1.299 2.504 3.322 -0.5811 1.7246 1.3893 14875TIP3 OH2 1198 4.189 5.580 3.261 -0.1128 0.5557 -0.5721 14875TIP3 H1 1199 4.118 5.531 3.302 1.8567 -1.4437 0.7317 14875TIP3 H2 1200 4.262 5.573 3.323 1.8308 0.7568 -2.6895 14876TIP3 OH2 1201 4.807 10.269 9.030 -0.2656 0.5436 -0.2649 14876TIP3 H1 1202 4.777 10.289 9.119 -1.1719 -1.6601 -0.0046 14876TIP3 H2 1203 4.841 10.352 8.997 0.5584 1.3404 2.3130 14877TIP3 OH2 1204 9.876 3.946 9.697 0.0851 -0.3568 0.3052 14877TIP3 H1 1205 9.858 4.039 9.714 -1.9898 -0.2475 -1.8594 14877TIP3 H2 1206 9.833 3.900 9.768 -0.6406 0.2957 0.3055 14878TIP3 OH2 1207 0.215 7.258 11.520 0.2494 -0.2422 0.3037 14878TIP3 H1 1208 0.271 7.304 11.582 -0.7498 3.1214 -1.0969 14878TIP3 H2 1209 0.170 7.327 11.471 -1.4354 -2.7392 -1.9881 14879TIP3 OH2 1210 3.202 3.830 1.303 0.5475 -0.1099 -0.3113 14879TIP3 H1 1211 3.166 3.812 1.390 0.0841 0.5316 -0.3705 14879TIP3 H2 1212 3.297 3.821 1.315 0.5920 1.3208 0.5955 14880TIP3 OH2 1213 5.107 4.040 3.375 -0.4243 -0.0404 -0.6773 14880TIP3 H1 1214 5.068 4.103 3.314 -0.8258 -0.2118 -0.6018 14880TIP3 H2 1215 5.185 4.007 3.329 -0.9401 -0.4551 -1.2670 14881TIP3 OH2 1216 10.958 2.872 9.761 -0.6006 0.1416 0.7113 14881TIP3 H1 1217 10.925 2.946 9.710 -1.3431 0.2448 1.3216 14881TIP3 H2 1218 10.963 2.905 9.851 1.0763 0.0871 0.6675 14882TIP3 OH2 1219 9.226 5.582 2.734 -0.2042 -0.9459 -0.0700 14882TIP3 H1 1220 9.177 5.534 2.801 -0.3006 0.1238 0.6645 14882TIP3 H2 1221 9.195 5.547 2.651 -1.9031 -0.6128 0.3875 14883TIP3 OH2 1222 0.778 11.190 12.041 0.3950 0.0961 -0.7758 14883TIP3 H1 1223 0.834 11.258 12.002 -0.6454 1.1510 -0.4955 14883TIP3 H2 1224 0.711 11.174 11.974 0.3289 -0.2842 -0.6198 14884TIP3 OH2 1225 7.689 2.181 10.592 -0.3069 0.2126 -0.1148 14884TIP3 H1 1226 7.694 2.271 10.625 -0.1247 0.3326 -0.4579 14884TIP3 H2 1227 7.773 2.168 10.548 -1.3344 0.8343 -2.4490 14885TIP3 OH2 1228 6.194 11.180 0.549 0.0445 -0.0229 -0.0032 14885TIP3 H1 1229 6.124 11.231 0.590 0.5645 -0.9433 2.1389 14885TIP3 H2 1230 6.270 11.194 0.605 0.7290 -1.5454 -0.5026 14886TIP3 OH2 1231 5.600 11.630 3.641 0.2448 0.2923 -0.3280 14886TIP3 H1 1232 5.574 11.545 3.606 -2.3905 0.9516 -0.1852 14886TIP3 H2 1233 5.528 11.655 3.699 1.0311 2.5438 -0.2189 14887TIP3 OH2 1234 4.494 10.172 12.266 -0.4940 -0.4663 -0.4531 14887TIP3 H1 1235 4.526 10.208 12.348 -2.2040 0.5977 -0.1867 14887TIP3 H2 1236 4.415 10.123 12.290 -0.6652 -0.6722 -1.3746 14888TIP3 OH2 1237 5.962 11.577 9.110 0.0158 -0.0454 0.2906 14888TIP3 H1 1238 6.000 11.526 9.039 1.9987 1.4708 0.1589 14888TIP3 H2 1239 5.978 11.668 9.085 -0.9126 0.5640 1.7980 14889TIP3 OH2 1240 5.918 8.913 10.160 -0.2446 0.4259 1.3815 14889TIP3 H1 1241 5.870 8.968 10.098 -1.3604 -0.6574 1.2294 14889TIP3 H2 1242 5.903 8.954 10.246 0.2628 1.2260 1.0994 14890TIP3 OH2 1243 3.572 10.013 3.913 0.2293 -0.1617 -0.0219 14890TIP3 H1 1244 3.502 10.036 3.975 0.8261 0.7427 0.3383 14890TIP3 H2 1245 3.653 10.042 3.956 0.9973 -2.4698 0.1878 14891TIP3 OH2 1246 8.943 8.098 4.176 0.7033 -0.2994 0.6784 14891TIP3 H1 1247 8.947 8.033 4.107 -0.4526 -0.1593 0.4570 14891TIP3 H2 1248 8.914 8.050 4.253 -0.7274 0.0384 0.3715 14892TIP3 OH2 1249 5.702 1.676 4.578 0.1490 -0.0185 -0.4140 14892TIP3 H1 1250 5.633 1.652 4.639 0.9134 -0.5209 0.2751 14892TIP3 H2 1251 5.760 1.734 4.628 1.8388 -1.9482 0.0185 14893TIP3 OH2 1252 4.418 10.934 10.566 0.7550 -0.2445 -0.0637 14893TIP3 H1 1253 4.433 10.845 10.597 0.1976 0.1087 1.2609 14893TIP3 H2 1254 4.484 10.947 10.497 0.3229 -1.9452 -0.8409 14894TIP3 OH2 1255 10.308 4.030 3.193 -0.0055 0.2657 -0.0902 14894TIP3 H1 1256 10.370 4.082 3.243 -0.1750 0.9211 -0.5445 14894TIP3 H2 1257 10.347 4.022 3.106 0.9135 -1.9677 0.4403 14895TIP3 OH2 1258 9.129 7.031 12.242 0.4429 -0.6884 0.3559 14895TIP3 H1 1259 9.211 7.002 12.281 1.0335 2.8141 2.1765 14895TIP3 H2 1260 9.125 6.986 12.158 2.8432 -3.0239 1.3506 14896TIP3 OH2 1261 0.878 4.915 3.352 -0.0325 -0.6190 0.0796 14896TIP3 H1 1262 0.793 4.957 3.343 0.4374 0.7981 1.7054 14896TIP3 H2 1263 0.869 4.831 3.306 -2.4092 -0.6890 0.5700 14897TIP3 OH2 1264 7.674 8.155 3.876 0.0781 0.4922 -0.4257 14897TIP3 H1 1265 7.704 8.225 3.934 -1.9275 3.5982 -2.7904 14897TIP3 H2 1266 7.737 8.155 3.803 1.7996 -2.4271 0.8961 14898TIP3 OH2 1267 4.718 0.888 1.405 -0.5248 -0.7268 -0.4690 14898TIP3 H1 1268 4.649 0.933 1.356 -0.0072 -0.3866 -0.9045 14898TIP3 H2 1269 4.672 0.829 1.464 -1.1955 -0.2351 -0.4964 14899TIP3 OH2 1270 0.372 11.085 10.104 0.1169 -0.1746 0.0710 14899TIP3 H1 1271 0.360 10.994 10.078 -1.4759 0.1216 -0.3191 14899TIP3 H2 1272 0.344 11.088 10.196 -0.9051 0.1166 -0.2364 14900TIP3 OH2 1273 5.187 0.693 0.016 0.2155 -0.4391 0.3900 14900TIP3 H1 1274 5.105 0.723 0.055 0.2850 -0.7484 0.7730 14900TIP3 H2 1275 5.171 0.601 -0.006 1.2093 -1.1981 2.5921 14901TIP3 OH2 1276 4.866 6.546 9.743 0.7490 0.2894 0.2323 14901TIP3 H1 1277 4.943 6.491 9.731 0.7675 0.4117 -0.2177 14901TIP3 H2 1278 4.881 6.591 9.826 0.1918 -1.2609 1.2126 14902TIP3 OH2 1279 7.575 7.713 10.477 0.2844 0.2476 -0.0783 14902TIP3 H1 1280 7.646 7.777 10.478 -0.1508 0.7547 1.4484 14902TIP3 H2 1281 7.607 7.642 10.421 0.5180 2.0492 -2.3743 14903TIP3 OH2 1282 8.531 7.466 4.182 0.1854 -0.2822 -0.1289 14903TIP3 H1 1283 8.557 7.408 4.253 -0.4258 -0.7456 -0.2753 14903TIP3 H2 1284 8.448 7.504 4.211 1.8549 2.6647 1.1943 14904TIP3 OH2 1285 3.981 3.237 7.476 -1.3854 -0.2732 0.0842 14904TIP3 H1 1286 4.027 3.237 7.392 -0.4631 0.3461 0.5734 14904TIP3 H2 1287 4.003 3.153 7.516 1.1756 0.8404 1.2604 14905TIP3 OH2 1288 10.821 10.964 11.648 0.8562 -0.3801 -0.4562 14905TIP3 H1 1289 10.778 10.954 11.564 -0.6649 1.0563 0.0849 14905TIP3 H2 1290 10.908 10.998 11.627 1.2037 -1.8248 -1.4971 14906TIP3 OH2 1291 3.343 9.142 2.909 -0.3030 0.4344 0.2190 14906TIP3 H1 1292 3.260 9.107 2.875 -0.0890 -0.8204 0.9353 14906TIP3 H2 1293 3.409 9.080 2.878 0.9508 3.2072 -3.3421 14907TIP3 OH2 1294 1.533 5.296 3.893 0.4160 -0.2489 0.0845 14907TIP3 H1 1295 1.531 5.385 3.929 -0.1240 -1.0761 2.2441 14907TIP3 H2 1296 1.599 5.300 3.824 -0.2973 2.0601 -0.5717 14908TIP3 OH2 1297 11.355 4.332 11.318 -0.4891 0.3477 -0.2206 14908TIP3 H1 1298 11.356 4.318 11.223 -1.0552 1.1539 -0.3644 14908TIP3 H2 1299 11.444 4.315 11.346 -0.4336 -0.4286 -0.8120 14909TIP3 OH2 1300 1.040 11.852 4.487 -0.2609 0.4927 0.3543 14909TIP3 H1 1301 0.965 11.802 4.518 1.0511 -1.9189 -0.1532 14909TIP3 H2 1302 1.082 11.883 4.567 -2.0516 2.4259 0.6391 14910TIP3 OH2 1303 2.502 10.924 0.714 -0.5372 -0.0715 -0.1069 14910TIP3 H1 1304 2.429 10.904 0.772 0.6357 -0.2772 1.3308 14910TIP3 H2 1305 2.575 10.945 0.772 0.5446 0.2087 -1.5055 14911TIP3 OH2 1306 3.180 6.518 1.000 -0.1008 0.3149 -0.3028 14911TIP3 H1 1307 3.274 6.511 0.981 -0.5958 -1.8688 -2.6827 14911TIP3 H2 1308 3.143 6.559 0.922 -1.3008 -0.7333 -0.3304 14912TIP3 OH2 1309 11.883 9.053 10.700 0.7507 1.5237 -0.1441 14912TIP3 H1 1310 11.796 9.032 10.668 1.2400 0.1451 -0.6324 14912TIP3 H2 1311 11.884 9.020 10.790 0.8263 1.4054 -0.1889 14913TIP3 OH2 1312 1.478 2.979 10.723 -0.2444 0.1997 -0.1849 14913TIP3 H1 1313 1.463 3.037 10.798 -1.3479 -1.2579 0.7874 14913TIP3 H2 1314 1.570 2.992 10.700 -0.2547 1.7072 0.5265 14914TIP3 OH2 1315 3.621 3.754 11.742 0.5215 0.2006 -0.4606 14914TIP3 H1 1316 3.541 3.719 11.702 -0.5043 -0.3589 1.9127 14914TIP3 H2 1317 3.692 3.713 11.693 -0.6378 -0.6433 -1.5118 14915TIP3 OH2 1318 2.846 7.566 4.234 0.0355 -0.0368 0.4062 14915TIP3 H1 1319 2.766 7.591 4.280 0.8802 0.5661 1.6048 14915TIP3 H2 1320 2.917 7.606 4.285 1.0215 0.8751 -1.5517 14916TIP3 OH2 1321 8.940 11.341 0.481 -0.2330 -0.5618 -0.9255 14916TIP3 H1 1322 8.870 11.401 0.505 -1.0057 -0.3612 -3.4197 14916TIP3 H2 1323 8.910 11.299 0.401 0.5120 -3.9396 0.3866 14917TIP3 OH2 1324 11.712 1.156 1.794 -1.4277 -0.1191 0.0730 14917TIP3 H1 1325 11.674 1.126 1.876 0.6964 1.3380 1.6784 14917TIP3 H2 1326 11.669 1.240 1.777 0.8548 1.5390 1.8993 14918TIP3 OH2 1327 3.841 6.928 8.506 0.5318 0.1277 0.5403 14918TIP3 H1 1328 3.891 6.884 8.437 0.3126 0.4158 0.1939 14918TIP3 H2 1329 3.758 6.952 8.464 0.0604 -0.4300 1.1371 14919TIP3 OH2 1330 9.828 11.319 10.602 -0.0138 -0.9205 -0.1494 14919TIP3 H1 1331 9.815 11.410 10.628 0.1554 -0.8302 -0.3749 14919TIP3 H2 1332 9.882 11.324 10.523 0.8054 -1.2522 0.3668 14920TIP3 OH2 1333 8.241 5.740 3.626 -0.5092 -0.4503 -0.0576 14920TIP3 H1 1334 8.310 5.795 3.589 -0.9279 1.0814 1.2954 14920TIP3 H2 1335 8.286 5.683 3.688 -0.3741 0.2114 0.4656 14921TIP3 OH2 1336 7.913 10.356 3.904 -0.4812 -0.3075 0.7223 14921TIP3 H1 1337 7.971 10.411 3.956 -0.6694 1.1937 -0.5999 14921TIP3 H2 1338 7.839 10.339 3.962 -0.8820 1.6654 0.8586 14922TIP3 OH2 1339 9.872 3.282 4.419 0.0069 0.3864 -0.2990 14922TIP3 H1 1340 9.940 3.274 4.352 0.1077 -1.4524 -0.0266 14922TIP3 H2 1341 9.807 3.341 4.381 1.3456 1.5479 -0.8838 14923TIP3 OH2 1342 4.370 8.066 9.575 -0.1805 -0.2161 0.0339 14923TIP3 H1 1343 4.440 8.012 9.538 -0.8145 -1.6760 0.8812 14923TIP3 H2 1344 4.403 8.156 9.569 1.9692 -0.8905 0.8356 14924TIP3 OH2 1345 6.747 5.085 1.553 0.2197 0.1539 0.0078 14924TIP3 H1 1346 6.705 5.084 1.467 -1.8777 -0.2315 0.9536 14924TIP3 H2 1347 6.677 5.114 1.612 0.9675 -1.6153 1.8594 14925TIP3 OH2 1348 1.588 10.897 8.887 1.2341 0.1550 0.0371 14925TIP3 H1 1349 1.659 10.870 8.829 1.0087 0.1881 -0.2565 14925TIP3 H2 1350 1.512 10.903 8.830 1.3575 1.8213 0.0061 14926TIP3 OH2 1351 3.513 3.626 2.491 -0.4229 -0.5032 -0.7757 14926TIP3 H1 1352 3.557 3.567 2.429 -1.3753 -2.8771 0.6565 14926TIP3 H2 1353 3.433 3.580 2.516 -0.4449 0.6772 1.6323 14927TIP3 OH2 1354 4.881 0.105 1.779 0.0101 -0.2274 -0.4938 14927TIP3 H1 1355 4.861 0.199 1.780 -0.2445 -0.2378 -1.8880 14927TIP3 H2 1356 4.915 0.089 1.691 -0.2093 -1.4935 -0.3657 14928TIP3 OH2 1357 1.672 0.667 2.641 0.5475 -0.4919 -0.6942 14928TIP3 H1 1358 1.666 0.719 2.562 -0.0142 -1.5449 -1.3667 14928TIP3 H2 1359 1.766 0.663 2.660 0.7851 -1.0533 -1.8864 14929TIP3 OH2 1360 5.241 0.169 3.463 0.6109 0.0589 -0.9659 14929TIP3 H1 1361 5.271 0.191 3.551 0.9306 3.3592 -1.7488 14929TIP3 H2 1362 5.147 0.152 3.473 0.5701 0.7685 -0.0041 14930TIP3 OH2 1363 4.244 9.176 9.050 -0.0595 -0.1971 -0.2216 14930TIP3 H1 1364 4.244 9.138 8.962 0.3180 -1.1828 0.1893 14930TIP3 H2 1365 4.336 9.177 9.076 -0.1386 0.3662 0.0491 14931TIP3 OH2 1366 1.992 10.071 12.084 -0.4773 -0.4770 -0.2037 14931TIP3 H1 1367 1.937 10.002 12.120 -0.6924 0.3362 1.0793 14931TIP3 H2 1368 1.965 10.150 12.130 1.4899 0.0093 0.2089 14932TIP3 OH2 1369 4.405 0.635 12.920 0.1272 0.1548 -0.0167 14932TIP3 H1 1370 4.495 0.632 12.889 -0.0158 1.3020 -0.6090 14932TIP3 H2 1371 4.357 0.680 12.851 -1.4220 -2.5636 -0.8347 14933TIP3 OH2 1372 7.159 1.451 3.812 -0.0250 -0.1065 0.1985 14933TIP3 H1 1373 7.125 1.525 3.861 -0.5918 -1.0964 1.3695 14933TIP3 H2 1374 7.247 1.437 3.847 0.5351 0.7131 -0.8426 14934TIP3 OH2 1375 11.161 3.011 9.455 0.0043 0.1078 -0.5168 14934TIP3 H1 1376 11.169 3.047 9.544 0.2957 0.1198 -0.5477 14934TIP3 H2 1377 11.070 3.028 9.431 -0.4746 -1.1090 0.3107 14935TIP3 OH2 1378 2.900 9.531 4.192 0.1085 -0.2230 0.8344 14935TIP3 H1 1379 2.977 9.547 4.138 -0.9275 -0.1203 -0.6715 14935TIP3 H2 1380 2.826 9.545 4.133 -1.0575 -0.7970 2.1080 14936TIP3 OH2 1381 8.520 10.292 10.372 -0.4647 -0.3898 -0.5860 14936TIP3 H1 1382 8.454 10.223 10.383 -0.1863 -0.5021 0.5592 14936TIP3 H2 1383 8.555 10.278 10.284 -1.0346 -1.1534 -0.7038 14937TIP3 OH2 1384 10.258 7.387 9.010 0.2550 0.2915 0.1451 14937TIP3 H1 1385 10.328 7.430 8.960 -0.2222 -0.3230 -1.1035 14937TIP3 H2 1386 10.295 7.302 9.035 -0.4192 -0.5810 -1.6244 14938TIP3 OH2 1387 6.097 4.575 0.115 -0.3261 0.4327 -0.5399 14938TIP3 H1 1388 6.155 4.541 0.184 -2.5347 -2.5762 0.0470 14938TIP3 H2 1389 6.031 4.625 0.162 -1.1981 -0.6888 -0.5193 14939TIP3 OH2 1390 0.525 0.619 12.127 0.3343 0.1282 0.3803 14939TIP3 H1 1391 0.584 0.543 12.133 -0.1798 -0.1613 2.7976 14939TIP3 H2 1392 0.460 0.593 12.061 2.6492 0.3824 -2.2233 14940TIP3 OH2 1393 2.422 8.081 1.714 -0.9469 -0.2612 0.2712 14940TIP3 H1 1394 2.330 8.090 1.742 -0.1112 1.5733 2.8214 14940TIP3 H2 1395 2.470 8.064 1.795 1.1718 0.5372 -0.7435 14941TIP3 OH2 1396 11.525 10.819 8.791 0.0503 0.2249 0.1897 14941TIP3 H1 1397 11.473 10.834 8.871 1.8746 -3.8853 2.4583 14941TIP3 H2 1398 11.614 10.846 8.816 0.1976 1.3875 -1.4698 14942TIP3 OH2 1399 8.584 3.991 0.165 -0.1459 -0.1932 -0.1391 14942TIP3 H1 1400 8.555 4.061 0.107 1.0298 0.8631 0.5148 14942TIP3 H2 1401 8.569 3.911 0.114 -0.7647 0.5783 -1.2074 14943TIP3 OH2 1402 3.095 3.302 9.002 -0.5107 -0.2070 0.0035 14943TIP3 H1 1403 3.188 3.288 8.984 -0.2425 3.4181 -2.4456 14943TIP3 H2 1404 3.094 3.349 9.086 0.0197 0.9143 -0.6028 14944TIP3 OH2 1405 7.812 10.670 3.840 0.8586 0.4760 0.3933 14944TIP3 H1 1406 7.783 10.599 3.782 0.9705 0.2456 0.6142 14944TIP3 H2 1407 7.753 10.743 3.821 -0.4809 -0.2648 1.4739 14945TIP3 OH2 1408 0.087 11.427 11.514 0.2027 -0.3822 -0.2229 14945TIP3 H1 1409 0.009 11.404 11.463 -0.1254 0.6218 -0.1869 14945TIP3 H2 1410 0.160 11.410 11.455 0.0046 -1.7025 -0.1294 14946TIP3 OH2 1411 8.440 2.754 1.057 -0.1745 -0.1062 -0.0581 14946TIP3 H1 1412 8.470 2.664 1.040 -0.0789 0.0217 -0.5854 14946TIP3 H2 1413 8.348 2.754 1.032 -0.1399 -0.0221 -0.1841 14947TIP3 OH2 1414 1.507 11.390 10.238 0.5835 0.4965 -0.3718 14947TIP3 H1 1415 1.550 11.337 10.305 -0.7796 -0.2712 -0.0643 14947TIP3 H2 1416 1.504 11.478 10.274 1.1748 0.4017 -0.0730 14948TIP3 OH2 1417 10.901 8.044 11.472 -0.0420 -0.2917 -0.3764 14948TIP3 H1 1418 10.829 8.085 11.425 0.0964 0.5999 0.1542 14948TIP3 H2 1419 10.931 7.974 11.415 -1.1926 -0.5466 -0.6924 14949TIP3 OH2 1420 4.138 4.652 12.770 0.0543 -0.3491 -0.7028 14949TIP3 H1 1421 4.145 4.673 12.863 -0.1956 0.8774 -0.9479 14949TIP3 H2 1422 4.227 4.661 12.736 -0.2494 1.7002 -1.0660 14950TIP3 OH2 1423 10.201 7.468 11.351 0.8750 0.6249 0.4880 14950TIP3 H1 1424 10.133 7.447 11.286 1.6055 -1.0409 0.2103 14950TIP3 H2 1425 10.248 7.542 11.313 -0.6889 1.7550 0.6394 14951TIP3 OH2 1426 7.895 11.382 10.888 0.2420 0.2849 0.1389 14951TIP3 H1 1427 7.981 11.362 10.852 0.3393 -0.8395 0.9613 14951TIP3 H2 1428 7.872 11.306 10.940 -1.0621 0.7630 0.3006 14952TIP3 OH2 1429 5.626 10.414 11.129 -0.1807 -0.3522 -0.1174 14952TIP3 H1 1430 5.545 10.365 11.143 -1.0496 0.8746 -0.7121 14952TIP3 H2 1431 5.603 10.482 11.067 1.2021 0.3282 0.0732 14953TIP3 OH2 1432 3.866 2.821 3.599 0.9445 -0.3576 0.4587 14953TIP3 H1 1433 3.867 2.857 3.510 0.6460 -0.0169 0.5880 14953TIP3 H2 1434 3.958 2.803 3.619 1.0274 -0.2936 0.1369 14954TIP3 OH2 1435 0.003 8.825 9.753 -0.5527 -0.5808 0.0805 14954TIP3 H1 1436 -0.013 8.767 9.679 -0.3515 0.1222 -0.5160 14954TIP3 H2 1437 0.078 8.785 9.798 -1.0795 -1.3598 0.2890 14955TIP3 OH2 1438 3.327 4.106 12.525 0.3404 -0.3416 0.4328 14955TIP3 H1 1439 3.242 4.113 12.571 -0.1312 -1.2506 -0.2617 14955TIP3 H2 1440 3.346 4.195 12.497 -0.4315 -0.1336 0.5223 14956TIP3 OH2 1441 9.313 9.905 9.334 -0.2001 0.0127 -0.3625 14956TIP3 H1 1442 9.261 9.930 9.410 -1.7033 -0.7897 -1.0738 14956TIP3 H2 1443 9.347 9.988 9.300 -2.4210 0.8196 -0.8231 14957TIP3 OH2 1444 6.842 3.305 8.923 0.0918 -0.3799 -0.3909 14957TIP3 H1 1445 6.903 3.350 8.865 -2.4146 0.6411 -2.4157 14957TIP3 H2 1446 6.833 3.365 8.998 0.9737 -0.1903 -0.4235 14958TIP3 OH2 1447 11.569 9.253 10.698 -0.2417 0.1318 0.3714 14958TIP3 H1 1448 11.638 9.304 10.740 0.2018 0.7555 -1.0603 14958TIP3 H2 1449 11.614 9.178 10.660 -0.4269 0.2526 -0.0944 14959TIP3 OH2 1450 8.731 3.554 8.988 -0.0663 0.4023 -0.4272 14959TIP3 H1 1451 8.654 3.540 8.934 -1.5413 1.5100 1.2437 14959TIP3 H2 1452 8.797 3.590 8.929 -1.3571 0.8821 -1.6199 14960TIP3 OH2 1453 10.286 8.938 0.703 0.2062 -0.3216 -0.1373 14960TIP3 H1 1454 10.230 8.907 0.631 0.0423 0.1438 -0.2115 14960TIP3 H2 1455 10.340 9.007 0.663 -1.4083 1.4984 0.6911 14961TIP3 OH2 1456 10.462 7.584 8.970 -0.1618 0.2436 0.5823 14961TIP3 H1 1457 10.447 7.679 8.976 -0.8353 0.1779 0.0022 14961TIP3 H2 1458 10.557 7.576 8.966 -0.0414 0.8225 1.7878 14962TIP3 OH2 1459 6.201 9.836 11.478 0.2353 -0.2725 -0.0395 14962TIP3 H1 1460 6.224 9.753 11.437 -2.6826 -0.3263 -1.8403 14962TIP3 H2 1461 6.274 9.894 11.457 -0.1568 -0.8832 -3.7175 14963TIP3 OH2 1462 0.610 6.477 3.869 -0.1599 -0.2353 -0.4820 14963TIP3 H1 1463 0.570 6.533 3.803 0.8959 1.1474 0.0188 14963TIP3 H2 1464 0.649 6.405 3.820 0.9977 1.0072 -1.4325 14964TIP3 OH2 1465 11.486 5.208 10.530 -0.1149 0.2708 0.2914 14964TIP3 H1 1466 11.485 5.234 10.438 1.2556 -1.8012 -0.3944 14964TIP3 H2 1467 11.395 5.184 10.549 -0.5998 1.6002 -0.1985 14965TIP3 OH2 1468 4.895 11.265 1.719 -0.0096 -0.3039 0.7717 14965TIP3 H1 1469 4.897 11.229 1.630 0.9307 -0.6299 0.9213 14965TIP3 H2 1470 4.906 11.359 1.707 1.1321 -0.4474 0.5921 14966TIP3 OH2 1471 10.725 0.908 1.936 -0.0677 0.7760 -0.1440 14966TIP3 H1 1472 10.695 0.995 1.965 -0.3284 0.7357 -0.2934 14966TIP3 H2 1473 10.653 0.874 1.884 0.1805 0.6180 -0.3871 14967TIP3 OH2 1474 5.306 0.859 0.213 0.1698 0.7588 -0.2184 14967TIP3 H1 1475 5.233 0.920 0.212 -1.0042 -0.5783 0.1291 14967TIP3 H2 1476 5.288 0.798 0.141 -0.9990 -1.6610 1.9397 14968TIP3 OH2 1477 2.906 5.783 4.198 -0.1137 0.1578 -0.2023 14968TIP3 H1 1478 2.933 5.869 4.164 0.2807 0.0970 -0.0534 14968TIP3 H2 1479 2.857 5.804 4.278 0.0506 0.2422 -0.1226 14969TIP3 OH2 1480 3.926 2.064 10.469 -0.2808 0.4805 -0.4884 14969TIP3 H1 1481 3.895 2.116 10.395 1.4424 1.8250 -0.3325 14969TIP3 H2 1482 3.860 1.996 10.480 -0.9456 0.6705 -2.8061 14970TIP3 OH2 1483 0.450 0.487 11.295 0.2020 0.2680 -0.5668 14970TIP3 H1 1484 0.362 0.467 11.329 0.0367 0.6623 -0.7426 14970TIP3 H2 1485 0.491 0.402 11.280 -0.7330 0.0344 -1.9846 14971TIP3 OH2 1486 11.019 10.794 0.289 0.2384 -0.3036 -0.0620 14971TIP3 H1 1487 10.938 10.775 0.336 0.9032 2.4761 2.5549 14971TIP3 H2 1488 10.991 10.847 0.215 -0.4795 -1.0185 -0.3141 14972TIP3 OH2 1489 7.531 6.602 0.569 0.0036 0.4363 -0.0611 14972TIP3 H1 1490 7.528 6.581 0.663 -0.5756 -1.3351 -0.4352 14972TIP3 H2 1491 7.619 6.637 0.555 1.1728 -2.0163 0.6572 14973TIP3 OH2 1492 3.657 3.211 3.059 0.0537 -0.0992 -0.2585 14973TIP3 H1 1493 3.634 3.288 3.006 -1.2181 0.4625 1.0496 14973TIP3 H2 1494 3.632 3.136 3.005 0.1922 0.4165 -1.0634 14974TIP3 OH2 1495 6.498 2.915 10.026 0.5999 0.0534 -0.4963 14974TIP3 H1 1496 6.566 2.856 9.993 0.2296 -0.1721 -0.8723 14974TIP3 H2 1497 6.481 2.884 10.115 -1.0000 -1.7111 -1.3568 14975TIP3 OH2 1498 10.197 4.537 8.919 -0.3273 0.0005 -0.2346 14975TIP3 H1 1499 10.162 4.521 9.007 -0.3446 -0.0685 -0.2548 14975TIP3 H2 1500 10.225 4.628 8.922 0.6641 -0.3047 0.1887 14976TIP3 OH2 1501 10.770 0.383 0.291 -0.1897 0.0904 0.3361 14976TIP3 H1 1502 10.712 0.377 0.215 0.0982 1.7021 -0.0262 14976TIP3 H2 1503 10.832 0.311 0.279 0.0118 0.4794 -1.0989 14977TIP3 OH2 1504 4.219 3.824 0.181 -0.0727 -0.2800 -0.3017 14977TIP3 H1 1505 4.300 3.812 0.132 0.0336 -0.1341 -0.1600 14977TIP3 H2 1506 4.224 3.762 0.253 0.3305 0.3649 0.2420 14978TIP3 OH2 1507 3.081 1.500 3.357 0.1522 -0.2323 0.2770 14978TIP3 H1 1508 3.076 1.432 3.290 0.0730 -0.7182 0.7649 14978TIP3 H2 1509 3.069 1.453 3.439 1.1608 0.2091 0.6990 14979TIP3 OH2 1510 8.295 6.538 12.750 -0.5898 -0.2073 0.5254 14979TIP3 H1 1511 8.214 6.493 12.774 0.8109 -2.1319 2.0010 14979TIP3 H2 1512 8.357 6.514 12.819 1.6442 0.0224 -1.2722 14980TIP3 OH2 1513 10.323 10.086 9.294 -0.4116 -0.2614 0.3468 14980TIP3 H1 1514 10.242 10.036 9.308 -1.6512 1.9816 1.8317 14980TIP3 H2 1515 10.386 10.046 9.353 -1.0519 -0.7660 0.7076 14981TIP3 OH2 1516 0.349 8.351 2.022 0.1793 0.4183 0.1940 14981TIP3 H1 1517 0.340 8.372 1.930 0.8753 0.3264 0.1055 14981TIP3 H2 1518 0.425 8.294 2.027 0.0184 0.2425 0.7980 14982TIP3 OH2 1519 4.731 11.318 11.776 -0.0320 0.5504 0.2499 14982TIP3 H1 1520 4.800 11.380 11.801 1.5736 -1.5208 1.2983 14982TIP3 H2 1521 4.753 11.294 11.685 0.7601 -0.1830 0.6137 14983TIP3 OH2 1522 7.493 3.382 1.063 -0.0882 0.4154 0.0909 14983TIP3 H1 1523 7.548 3.305 1.075 1.3500 1.0394 -1.7518 14983TIP3 H2 1524 7.403 3.350 1.067 0.4593 -1.1234 0.5666 14984TIP3 OH2 1525 6.917 9.582 1.196 0.4488 -0.2797 0.9984 14984TIP3 H1 1526 6.907 9.611 1.287 -1.5103 -1.0529 1.0910 14984TIP3 H2 1527 6.827 9.568 1.166 0.9118 1.8021 -1.7058 14985TIP3 OH2 1528 1.749 2.265 8.162 0.1198 -0.0778 0.2675 14985TIP3 H1 1529 1.714 2.307 8.242 -1.9225 0.3697 -0.7824 14985TIP3 H2 1530 1.718 2.321 8.091 1.3668 -0.8203 -0.8963 14986TIP3 OH2 1531 1.426 8.670 12.194 -0.1380 0.2708 0.6728 14986TIP3 H1 1532 1.399 8.743 12.138 -1.0545 0.2785 1.1023 14986TIP3 H2 1533 1.370 8.598 12.167 0.0592 0.0149 0.9424 14987TIP3 OH2 1534 2.272 1.809 0.933 -0.1329 -0.4296 -0.7396 14987TIP3 H1 1535 2.244 1.781 0.846 1.7086 -0.1102 -1.4872 14987TIP3 H2 1536 2.313 1.895 0.919 -1.9253 0.7556 0.8518 14988TIP3 OH2 1537 9.873 4.725 0.427 0.2279 -0.2281 -0.4256 14988TIP3 H1 1538 9.858 4.630 0.423 0.2412 -0.3126 0.9154 14988TIP3 H2 1539 9.882 4.743 0.521 0.4875 1.0652 -0.6872 14989TIP3 OH2 1540 1.479 0.327 4.716 0.7000 0.2223 -0.4801 14989TIP3 H1 1541 1.461 0.417 4.746 2.4727 0.7375 -0.8034 14989TIP3 H2 1542 1.527 0.339 4.634 1.2285 -1.0155 -0.3673 14990TIP3 OH2 1543 5.353 6.949 9.889 0.3031 0.1584 -0.4127 14990TIP3 H1 1544 5.412 6.991 9.952 0.5621 -0.3011 -0.3449 14990TIP3 H2 1545 5.267 6.953 9.931 0.8495 -2.3683 1.1349 14991TIP3 OH2 1546 9.666 1.520 4.208 0.3055 -0.2704 0.3336 14991TIP3 H1 1547 9.620 1.539 4.290 -1.2220 -0.8962 -0.3309 14991TIP3 H2 1548 9.663 1.425 4.201 -0.5519 -0.1754 -0.9532 14992TIP3 OH2 1549 11.485 7.386 11.432 0.5941 -0.9640 -0.0131 14992TIP3 H1 1550 11.519 7.355 11.348 0.9363 -2.2395 0.5606 14992TIP3 H2 1551 11.390 7.374 11.425 0.5929 -0.7870 -0.3226 14993TIP3 OH2 1552 3.385 5.030 12.300 -0.2283 0.5256 0.6578 14993TIP3 H1 1553 3.392 5.096 12.231 -1.1817 -0.3611 -0.3416 14993TIP3 H2 1554 3.393 5.079 12.381 -0.1010 1.7490 -0.0614 14994TIP3 OH2 1555 1.096 9.214 4.443 0.4029 -0.3541 0.1037 14994TIP3 H1 1556 1.144 9.152 4.388 -0.0462 1.2967 -2.3094 14994TIP3 H2 1557 1.017 9.234 4.393 1.1685 3.1719 0.0370 14995TIP3 OH2 1558 11.440 3.326 12.845 0.1153 0.3320 0.1645 14995TIP3 H1 1559 11.377 3.354 12.912 -1.5151 1.7180 -1.8256 14995TIP3 H2 1560 11.487 3.406 12.821 -0.5858 0.2791 -1.5541 14996TIP3 OH2 1561 2.819 11.011 8.322 -0.7703 -0.1165 -0.5277 14996TIP3 H1 1562 2.847 10.921 8.301 0.5646 0.0541 0.3605 14996TIP3 H2 1563 2.729 11.002 8.353 -0.7584 -1.1133 -0.7525 14997TIP3 OH2 1564 8.305 4.957 9.387 -0.0650 0.0785 0.1863 14997TIP3 H1 1565 8.270 4.970 9.475 0.0804 -0.2446 0.2934 14997TIP3 H2 1566 8.398 4.941 9.400 0.1419 0.9936 -0.1043 14998TIP3 OH2 1567 6.577 7.248 1.644 -0.1724 -0.4538 0.7842 14998TIP3 H1 1568 6.570 7.187 1.571 0.0913 -0.4515 0.7551 14998TIP3 H2 1569 6.668 7.280 1.641 -0.3677 0.1068 0.6654 14999TIP3 OH2 1570 6.542 5.204 4.520 0.2770 -0.3127 -0.5786 14999TIP3 H1 1571 6.502 5.211 4.607 -0.6985 -0.8439 -0.9824 14999TIP3 H2 1572 6.554 5.295 4.492 0.1467 -0.1426 -0.0929 15000TIP3 OH2 1573 7.193 5.760 8.266 0.2519 -0.0942 0.5740 15000TIP3 H1 1574 7.121 5.784 8.207 0.1859 -1.5695 0.0135 15000TIP3 H2 1575 7.200 5.665 8.257 2.4868 0.0384 0.3563 15001TIP3 OH2 1576 0.523 11.827 0.729 0.2684 0.2272 -0.1577 15001TIP3 H1 1577 0.499 11.821 0.636 0.1568 1.5186 -0.2387 15001TIP3 H2 1578 0.615 11.852 0.728 0.1880 0.5338 0.0739 15002TIP3 OH2 1579 1.299 0.067 3.280 -0.1991 -0.1232 -0.6321 15002TIP3 H1 1580 1.297 0.098 3.371 2.1522 -1.2110 -0.1333 15002TIP3 H2 1581 1.238 -0.007 3.279 -0.2169 -0.1237 0.0565 15003TIP3 OH2 1582 8.307 10.410 12.596 0.0482 0.1844 0.1216 15003TIP3 H1 1583 8.301 10.464 12.518 2.7949 3.4118 1.8821 15003TIP3 H2 1584 8.394 10.370 12.590 -1.5789 -3.7073 -0.7186 15004TIP3 OH2 1585 6.323 11.059 10.319 0.0275 -0.4128 0.6728 15004TIP3 H1 1586 6.325 11.152 10.296 3.6747 -0.8725 -1.7674 15004TIP3 H2 1587 6.235 11.030 10.296 -0.0955 1.7233 -2.1367 15005TIP3 OH2 1588 7.171 5.906 4.465 -0.0889 0.0558 -0.4231 15005TIP3 H1 1589 7.111 5.945 4.528 0.2223 -1.3921 0.8276 15005TIP3 H2 1590 7.117 5.848 4.412 -0.3242 1.1653 -1.4470 15006TIP3 OH2 1591 9.091 10.083 1.324 -0.0489 -0.1681 -0.5366 15006TIP3 H1 1592 9.157 10.122 1.381 1.1940 -1.0849 -1.2925 15006TIP3 H2 1593 9.136 10.072 1.240 -0.9482 -1.4132 -0.8793 15007TIP3 OH2 1594 10.655 4.981 1.958 0.5032 0.3232 0.3708 15007TIP3 H1 1595 10.587 5.026 2.009 0.2138 0.0765 0.2058 15007TIP3 H2 1596 10.712 5.051 1.927 -0.2097 0.6367 -0.2761 15008TIP3 OH2 1597 10.967 7.901 3.126 0.4810 0.1518 0.1291 15008TIP3 H1 1598 10.917 7.871 3.051 0.1936 1.7791 -0.3797 15008TIP3 H2 1599 10.920 7.979 3.156 2.0904 1.0860 0.3242 15009TIP3 OH2 1600 0.288 5.469 3.150 0.3355 0.2258 0.3345 15009TIP3 H1 1601 0.341 5.427 3.218 -0.5675 1.2857 1.7573 15009TIP3 H2 1602 0.325 5.438 3.068 0.2711 -2.6268 1.2820 15010TIP3 OH2 1603 7.105 2.814 1.675 -0.4604 0.1812 0.1183 15010TIP3 H1 1604 7.057 2.733 1.691 0.3125 -0.2428 0.3531 15010TIP3 H2 1605 7.197 2.789 1.679 -0.2077 1.0578 0.1221 15011TIP3 OH2 1606 3.005 7.310 8.939 -0.3140 0.0999 0.2873 15011TIP3 H1 1607 2.979 7.224 8.906 1.4640 -0.8087 1.0912 15011TIP3 H2 1608 2.956 7.320 9.021 -1.5105 0.4643 -0.4507 15012TIP3 OH2 1609 1.661 0.425 0.747 -0.4925 -0.0772 -0.0794 15012TIP3 H1 1610 1.689 0.516 0.746 -2.5235 0.7039 -3.5793 15012TIP3 H2 1611 1.743 0.375 0.743 0.7085 1.8263 -2.7740 15013TIP3 OH2 1612 3.018 6.779 3.907 -0.3322 -0.0360 0.6056 15013TIP3 H1 1613 2.948 6.744 3.963 1.4184 -0.9515 2.3704 15013TIP3 H2 1614 3.088 6.800 3.968 1.2050 0.2124 -1.1644 15014TIP3 OH2 1615 0.991 6.416 9.987 0.3130 -0.4517 0.2294 15014TIP3 H1 1616 1.072 6.452 9.951 -0.9574 0.4901 -1.8951 15014TIP3 H2 1617 0.986 6.328 9.951 0.1824 -0.3408 -0.0295 15015TIP3 OH2 1618 9.078 5.797 12.218 -0.0206 0.0043 -0.2690 15015TIP3 H1 1619 9.063 5.764 12.307 -1.1612 -0.2212 -0.5239 15015TIP3 H2 1620 9.031 5.880 12.215 -0.3804 -0.2088 -0.7854 15016TIP3 OH2 1621 1.639 4.447 2.463 0.2891 0.6670 -0.0904 15016TIP3 H1 1622 1.613 4.512 2.529 -0.8563 0.8799 -0.7176 15016TIP3 H2 1623 1.563 4.389 2.456 0.9574 -0.2121 -0.1986 15017TIP3 OH2 1624 6.981 7.082 12.522 0.2274 -0.4507 0.9846 15017TIP3 H1 1625 6.938 7.008 12.566 0.7457 -1.2975 0.0880 15017TIP3 H2 1626 6.914 7.115 12.462 -1.6859 2.7138 4.3873 15018TIP3 OH2 1627 9.182 7.332 9.736 0.4088 -0.7037 0.0277 15018TIP3 H1 1628 9.226 7.248 9.750 -2.1663 -1.8649 1.7594 15018TIP3 H2 1629 9.117 7.314 9.669 0.7683 0.3182 -0.6187 15019TIP3 OH2 1630 10.247 8.610 10.066 0.0166 -0.3289 -0.1775 15019TIP3 H1 1631 10.295 8.539 10.110 -0.8099 -1.4626 -1.0587 15019TIP3 H2 1632 10.163 8.571 10.042 -1.6121 1.7101 1.7154 15020TIP3 OH2 1633 0.985 11.438 12.323 0.5635 -0.0158 0.3833 15020TIP3 H1 1634 0.981 11.349 12.357 -0.6396 -0.2461 -0.2748 15020TIP3 H2 1635 1.027 11.430 12.238 -2.3900 -0.5389 -1.1804 15021TIP3 OH2 1636 0.941 5.920 8.741 -0.4403 0.6299 0.2059 15021TIP3 H1 1637 0.979 5.838 8.771 0.7075 1.3409 0.7329 15021TIP3 H2 1638 0.846 5.905 8.745 -0.2489 -0.7129 0.1367 15022TIP3 OH2 1639 4.291 8.333 9.971 -0.6956 0.1127 0.7059 15022TIP3 H1 1640 4.198 8.354 9.969 0.0698 4.8538 -2.7111 15022TIP3 H2 1641 4.307 8.287 9.888 0.1183 -0.0875 0.9604 15023TIP3 OH2 1642 7.359 3.171 2.742 -0.1256 0.5200 -0.1978 15023TIP3 H1 1643 7.300 3.100 2.769 -1.4291 0.3916 -3.0566 15023TIP3 H2 1644 7.447 3.138 2.762 -0.6737 -2.0711 -1.6900 15024TIP3 OH2 1645 3.408 2.115 7.802 1.2697 0.1460 0.1140 15024TIP3 H1 1646 3.458 2.038 7.777 0.5127 -0.4183 0.2892 15024TIP3 H2 1647 3.319 2.096 7.771 0.4635 -0.2296 2.4883 15025TIP3 OH2 1648 4.233 5.098 0.150 -0.6365 0.6581 -0.1653 15025TIP3 H1 1649 4.268 5.135 0.069 1.3389 1.8133 1.1372 15025TIP3 H2 1650 4.310 5.070 0.199 -1.7124 0.7429 1.6659 15026TIP3 OH2 1651 6.851 10.573 11.656 -0.3147 0.6317 0.2242 15026TIP3 H1 1652 6.885 10.505 11.715 -0.4998 1.1579 0.9460 15026TIP3 H2 1653 6.903 10.563 11.577 2.3900 2.1123 1.6592 15027TIP3 OH2 1654 6.586 3.415 4.861 -0.1263 0.1260 0.1042 15027TIP3 H1 1655 6.672 3.396 4.824 1.3827 1.5721 2.5873 15027TIP3 H2 1656 6.600 3.413 4.956 -2.1978 2.9694 0.5888 15028TIP3 OH2 1657 6.728 3.198 11.375 0.0902 0.0885 -0.0765 15028TIP3 H1 1658 6.818 3.228 11.359 -0.0855 0.0967 -1.1379 15028TIP3 H2 1659 6.676 3.278 11.378 0.0720 0.0667 0.2627 15029TIP3 OH2 1660 0.586 10.105 3.425 -0.2505 0.3894 0.4135 15029TIP3 H1 1661 0.534 10.184 3.409 -1.1432 -0.0907 0.8442 15029TIP3 H2 1662 0.632 10.089 3.343 -0.8336 0.7956 0.0024 15030TIP3 OH2 1663 7.998 8.569 4.671 0.0452 0.1039 -0.2792 15030TIP3 H1 1664 8.008 8.578 4.766 -0.3126 -0.1794 -0.2118 15030TIP3 H2 1665 7.988 8.658 4.639 2.5506 0.4380 -0.3456 15031TIP3 OH2 1666 5.802 11.806 12.104 0.0527 -0.3596 -0.4423 15031TIP3 H1 1667 5.828 11.860 12.029 0.9158 0.6417 0.5527 15031TIP3 H2 1668 5.722 11.846 12.137 0.2877 -0.1335 -0.1494 15032TIP3 OH2 1669 6.773 6.314 12.302 0.2662 -0.3269 0.9066 15032TIP3 H1 1670 6.804 6.334 12.214 0.3862 -1.5420 0.6538 15032TIP3 H2 1671 6.719 6.389 12.326 4.0701 2.4099 1.7668 15033TIP3 OH2 1672 4.640 6.094 0.613 0.2044 0.7035 -0.1381 15033TIP3 H1 1673 4.592 6.032 0.557 0.8382 -0.0351 0.1270 15033TIP3 H2 1674 4.709 6.042 0.653 0.2437 1.4042 0.7362 15034TIP3 OH2 1675 3.576 4.926 2.695 0.1989 0.1044 0.0333 15034TIP3 H1 1676 3.656 4.926 2.643 -0.7085 1.3913 -1.4599 15034TIP3 H2 1677 3.505 4.940 2.632 -1.1517 -0.2507 1.3832 15035TIP3 OH2 1678 2.780 0.357 10.673 0.0399 -0.1326 0.2897 15035TIP3 H1 1679 2.692 0.362 10.710 -0.0595 0.6611 -0.0290 15035TIP3 H2 1680 2.768 0.307 10.592 -0.3512 0.9370 -0.3509 15036TIP3 OH2 1681 6.065 10.212 9.923 -0.5266 -0.2974 -0.0769 15036TIP3 H1 1682 6.124 10.172 9.860 -0.2013 -0.1467 0.1242 15036TIP3 H2 1683 6.085 10.168 10.006 1.4217 1.7296 0.6469 15037TIP3 OH2 1684 5.438 7.773 9.617 0.1456 -0.6900 -0.8386 15037TIP3 H1 1685 5.499 7.840 9.588 0.8350 -0.9661 -0.0897 15037TIP3 H2 1686 5.373 7.820 9.670 0.1725 -0.5111 -0.9633 15038TIP3 OH2 1687 1.207 5.480 1.029 0.1465 -0.3958 -0.2942 15038TIP3 H1 1688 1.246 5.535 1.097 -0.5360 -0.0009 -0.2098 15038TIP3 H2 1689 1.250 5.507 0.948 -0.3970 0.4983 -0.3006 15039TIP3 OH2 1690 5.993 10.276 12.365 -0.1834 0.2904 0.1957 15039TIP3 H1 1691 6.002 10.362 12.407 -1.4833 0.2417 0.6242 15039TIP3 H2 1692 5.945 10.294 12.284 0.1396 0.0582 -0.0459 15040TIP3 OH2 1693 1.455 9.225 2.969 -0.3524 0.3275 0.7348 15040TIP3 H1 1694 1.472 9.140 3.009 -0.2074 -0.4151 -0.8245 15040TIP3 H2 1695 1.541 9.255 2.938 -0.4495 0.8943 1.0061 15041TIP3 OH2 1696 0.035 10.733 0.343 0.9601 -0.2789 0.1299 15041TIP3 H1 1697 0.090 10.803 0.308 -0.8698 0.3090 -1.8293 15041TIP3 H2 1698 0.001 10.769 0.425 0.6756 0.8582 -0.4538 15042TIP3 OH2 1699 1.483 2.250 9.712 -0.6168 -0.0267 -0.0820 15042TIP3 H1 1700 1.505 2.342 9.725 -0.6495 -0.1530 0.9375 15042TIP3 H2 1701 1.429 2.227 9.788 0.9239 -1.3822 0.6658 15043TIP3 OH2 1702 6.435 10.133 1.419 -0.1337 0.2462 0.1388 15043TIP3 H1 1703 6.367 10.158 1.357 -0.1547 -0.6396 -0.2076 15043TIP3 H2 1704 6.495 10.208 1.421 -0.8517 0.8380 0.0847 15044TIP3 OH2 1705 0.306 0.016 2.353 -0.1494 0.3046 0.1619 15044TIP3 H1 1706 0.214 0.040 2.342 0.3750 2.5694 0.2430 15044TIP3 H2 1707 0.354 0.098 2.344 1.8500 -0.7358 0.6161 15045TIP3 OH2 1708 9.800 2.773 8.733 0.6513 0.2722 0.3158 15045TIP3 H1 1709 9.793 2.810 8.821 -0.9797 1.5647 -0.3123 15045TIP3 H2 1710 9.711 2.747 8.710 1.0411 -0.0093 -0.9634 15046TIP3 OH2 1711 10.506 10.613 1.090 -0.2393 0.3199 1.0570 15046TIP3 H1 1712 10.527 10.601 0.998 0.4972 0.2245 1.2259 15046TIP3 H2 1713 10.587 10.647 1.129 0.4427 -2.3140 2.1935 15047TIP3 OH2 1714 1.136 0.656 4.689 -0.5045 0.2213 0.3506 15047TIP3 H1 1715 1.062 0.693 4.640 0.2422 0.3491 -0.6887 15047TIP3 H2 1716 1.104 0.571 4.719 0.2224 -1.6535 -3.6165 15048TIP3 OH2 1717 8.732 7.033 10.260 -0.7944 0.2206 -0.1927 15048TIP3 H1 1718 8.698 6.948 10.230 -1.9795 0.1508 1.2229 15048TIP3 H2 1719 8.827 7.023 10.257 -0.9065 -1.3443 0.4048 15049TIP3 OH2 1720 11.464 1.737 3.978 0.1345 0.0425 0.4042 15049TIP3 H1 1721 11.505 1.658 3.943 -2.4905 -2.0310 1.6599 15049TIP3 H2 1722 11.381 1.707 4.014 -1.1393 3.4715 0.6862 15050TIP3 OH2 1723 4.481 3.921 3.659 -0.1397 -0.4829 -0.7608 15050TIP3 H1 1724 4.401 3.926 3.607 -1.5362 -1.4754 1.1593 15050TIP3 H2 1725 4.494 3.828 3.675 0.9170 -0.2766 -0.2984 15051TIP3 OH2 1726 0.135 2.974 0.111 -0.0078 0.6442 -1.1245 15051TIP3 H1 1727 0.189 3.006 0.184 1.4592 -0.0215 -1.8627 15051TIP3 H2 1728 0.157 3.032 0.038 0.1557 0.0178 -1.5829 15052TIP3 OH2 1729 6.574 5.786 0.778 0.2146 -0.2136 -0.4740 15052TIP3 H1 1730 6.533 5.827 0.854 -1.3874 0.7701 -1.8129 15052TIP3 H2 1731 6.641 5.849 0.750 0.3503 -0.2658 -0.2637 15053TIP3 OH2 1732 1.384 5.968 9.621 0.1153 -0.7095 -0.1219 15053TIP3 H1 1733 1.472 5.955 9.655 -0.3999 -1.2611 1.0421 15053TIP3 H2 1734 1.344 5.881 9.625 -0.9121 -0.2205 0.6057 15054TIP3 OH2 1735 5.882 4.614 3.669 -0.1546 -0.0632 0.2387 15054TIP3 H1 1736 5.854 4.547 3.732 -1.7293 -1.0994 -1.4704 15054TIP3 H2 1737 5.872 4.697 3.716 1.0753 -0.9014 2.1409 15055TIP3 OH2 1738 9.252 11.083 9.253 0.2905 0.1216 0.3449 15055TIP3 H1 1739 9.174 11.031 9.231 0.2754 0.0047 0.6725 15055TIP3 H2 1740 9.222 11.174 9.248 0.0557 0.0679 0.7651 15056TIP3 OH2 1741 3.091 2.360 9.403 -0.3709 0.0854 -0.0775 15056TIP3 H1 1742 3.176 2.386 9.368 0.5211 -1.7746 0.5796 15056TIP3 H2 1743 3.056 2.300 9.337 -0.0980 -0.9634 0.7063 15057TIP3 OH2 1744 1.356 7.189 1.505 -0.4568 0.3955 -0.6058 15057TIP3 H1 1745 1.290 7.151 1.448 -0.4363 1.9518 -1.7353 15057TIP3 H2 1746 1.332 7.282 1.511 1.1242 0.8209 -0.3440 15058TIP3 OH2 1747 4.273 10.026 8.544 -0.3115 0.3125 -0.4752 15058TIP3 H1 1748 4.338 9.957 8.526 0.6537 0.9362 0.4990 15058TIP3 H2 1749 4.276 10.082 8.466 0.3678 0.3471 -0.4362 15059TIP3 OH2 1750 2.762 8.611 3.810 -0.1096 -0.2699 -0.0478 15059TIP3 H1 1751 2.798 8.539 3.863 -0.5248 2.0390 3.6894 15059TIP3 H2 1752 2.709 8.567 3.744 -0.1457 -3.4384 1.8560 15060TIP3 OH2 1753 5.063 0.479 9.254 0.2779 0.1392 -0.6709 15060TIP3 H1 1754 5.139 0.452 9.305 -0.6181 1.2881 1.3887 15060TIP3 H2 1755 5.004 0.520 9.318 -2.6786 -1.7944 -1.9018 15061TIP3 OH2 1756 5.990 4.505 1.383 -0.4040 0.0772 0.3203 15061TIP3 H1 1757 5.962 4.420 1.418 -0.1755 0.3950 1.3171 15061TIP3 H2 1758 6.085 4.506 1.394 -0.3847 0.3854 0.1395 15062TIP3 OH2 1759 1.797 6.895 9.511 -0.0669 0.2697 0.4938 15062TIP3 H1 1760 1.752 6.938 9.439 -0.7001 -0.8859 0.1700 15062TIP3 H2 1761 1.850 6.963 9.551 -1.8562 1.6315 0.6847 15063TIP3 OH2 1762 4.161 1.024 9.249 0.1292 0.3148 0.0520 15063TIP3 H1 1763 4.107 0.990 9.320 -0.4161 -1.4701 -1.1456 15063TIP3 H2 1764 4.098 1.068 9.191 0.0663 -0.9645 -0.8800 15064TIP3 OH2 1765 9.863 10.155 10.456 0.3886 0.0645 -0.1056 15064TIP3 H1 1766 9.917 10.200 10.391 0.1421 -0.4193 -0.6589 15064TIP3 H2 1767 9.908 10.169 10.539 -0.0368 1.9251 -0.1408 15065TIP3 OH2 1768 11.284 5.799 1.269 0.3376 0.2738 0.3774 15065TIP3 H1 1769 11.361 5.754 1.235 -1.0531 -1.4443 -0.7167 15065TIP3 H2 1770 11.297 5.891 1.246 1.0374 -0.3198 -1.8751 15066TIP3 OH2 1771 6.777 0.367 10.676 -0.2048 0.4209 -0.2548 15066TIP3 H1 1772 6.797 0.273 10.680 0.2066 0.5479 1.4222 15066TIP3 H2 1773 6.721 0.383 10.752 -1.0881 1.3730 -1.0672 15067TIP3 OH2 1774 10.074 10.932 10.195 -0.3077 0.3705 -0.2683 15067TIP3 H1 1775 10.142 10.958 10.133 1.5964 -1.3521 0.9642 15067TIP3 H2 1776 10.059 10.840 10.176 -3.0923 0.9132 -1.1374 15068TIP3 OH2 1777 10.515 7.892 4.703 -0.8658 -0.3810 0.1577 15068TIP3 H1 1778 10.446 7.906 4.768 -0.1108 -1.7127 1.3117 15068TIP3 H2 1779 10.594 7.929 4.743 -0.7262 0.3514 -0.7687 15069TIP3 OH2 1780 7.693 2.303 0.404 -0.6626 -0.0029 -0.3074 15069TIP3 H1 1781 7.719 2.220 0.363 0.4020 -0.0390 0.3932 15069TIP3 H2 1782 7.773 2.334 0.447 -1.2572 0.9969 0.1041 15070TIP3 OH2 1783 8.846 4.618 7.913 0.1321 -0.1764 0.1276 15070TIP3 H1 1784 8.817 4.546 7.857 0.6829 -0.4738 0.2149 15070TIP3 H2 1785 8.811 4.598 7.999 2.7677 -1.9712 0.8929 15071TIP3 OH2 1786 10.166 4.087 12.692 0.4980 -0.1782 0.3275 15071TIP3 H1 1787 10.251 4.044 12.682 -0.2794 -2.0739 1.3514 15071TIP3 H2 1788 10.104 4.015 12.707 -0.7075 1.2789 3.3079 15072TIP3 OH2 1789 2.497 3.027 3.624 0.1972 0.3908 -0.4102 15072TIP3 H1 1790 2.567 3.090 3.643 0.4942 0.1547 -0.7029 15072TIP3 H2 1791 2.439 3.032 3.700 -1.8159 3.6906 -1.9939 15073TIP3 OH2 1792 4.717 2.114 7.989 -0.0872 -0.0236 -0.1974 15073TIP3 H1 1793 4.698 2.204 8.019 -1.1178 -0.5351 0.7785 15073TIP3 H2 1794 4.734 2.124 7.895 -2.7932 0.9097 -0.6942 15074TIP3 OH2 1795 11.413 10.281 9.551 0.2261 0.0708 0.1870 15074TIP3 H1 1796 11.509 10.280 9.549 0.2475 -1.1553 -2.4609 15074TIP3 H2 1797 11.387 10.205 9.499 -2.2267 0.0018 1.3648 15075TIP3 OH2 1798 7.854 4.011 2.439 0.0309 -0.6436 0.1030 15075TIP3 H1 1799 7.761 4.031 2.423 0.3744 2.1213 1.0359 15075TIP3 H2 1800 7.870 3.931 2.388 -2.5802 -0.6067 -0.9526 15076TIP3 OH2 1801 1.895 3.852 1.101 0.1854 0.3279 -0.2469 15076TIP3 H1 1802 1.847 3.775 1.132 0.8208 0.0279 0.0039 15076TIP3 H2 1803 1.833 3.897 1.044 0.1153 -0.9101 -1.2074 15077TIP3 OH2 1804 3.379 10.335 1.201 -0.6567 0.0352 0.2879 15077TIP3 H1 1805 3.307 10.273 1.210 -0.8432 0.3232 0.8488 15077TIP3 H2 1806 3.349 10.396 1.133 0.0326 -1.1604 -1.1324 15078TIP3 OH2 1807 1.379 10.123 8.066 0.1530 -0.1923 0.1222 15078TIP3 H1 1808 1.368 10.213 8.098 0.5107 0.2041 -0.8266 15078TIP3 H2 1809 1.371 10.131 7.971 0.7651 -1.0790 -0.0094 15079TIP3 OH2 1810 2.356 6.053 0.854 -0.4142 0.2462 0.5274 15079TIP3 H1 1811 2.287 6.000 0.894 -1.6543 2.8349 2.0540 15079TIP3 H2 1812 2.437 6.013 0.886 -1.2961 -0.4010 2.0828 15080TIP3 OH2 1813 8.963 9.600 1.160 -0.6573 0.1000 0.0332 15080TIP3 H1 1814 8.919 9.605 1.245 -0.3974 0.2900 0.1590 15080TIP3 H2 1815 8.903 9.644 1.099 -0.0027 1.6984 0.4720 15081TIP3 OH2 1816 2.929 10.978 0.320 0.1678 -0.6727 -0.0306 15081TIP3 H1 1817 2.845 11.024 0.311 0.1297 -0.7954 -0.3200 15081TIP3 H2 1818 2.929 10.913 0.250 0.3239 -0.9600 0.2309 15082TIP3 OH2 1819 1.966 1.099 0.570 -0.0928 0.2815 0.1789 15082TIP3 H1 1820 2.025 1.081 0.643 1.9232 0.3357 -1.3364 15082TIP3 H2 1821 1.948 1.193 0.577 0.8761 0.4899 0.0896 15083TIP3 OH2 1822 11.860 9.385 11.744 -0.0954 0.5011 -0.0590 15083TIP3 H1 1823 11.836 9.293 11.734 -3.3070 1.0670 1.1447 15083TIP3 H2 1824 11.917 9.387 11.821 -0.6618 -0.4200 0.3979 15084TIP3 OH2 1825 6.103 10.898 0.676 -0.1066 0.4884 0.5467 15084TIP3 H1 1826 6.109 10.912 0.582 -0.0523 2.6492 0.8345 15084TIP3 H2 1827 6.194 10.884 0.703 -0.0890 0.1649 0.3272 15085TIP3 OH2 1828 8.941 3.452 2.198 0.8577 -0.2010 0.3372 15085TIP3 H1 1829 8.931 3.445 2.293 -1.9457 -1.2713 0.0701 15085TIP3 H2 1830 8.888 3.380 2.163 -0.1863 1.6014 -2.0649 15086TIP3 OH2 1831 9.292 10.687 0.791 -0.8666 0.4141 0.5437 15086TIP3 H1 1832 9.268 10.595 0.784 -0.5474 0.3126 0.7357 15086TIP3 H2 1833 9.209 10.733 0.806 -0.9777 0.1125 0.8656 15087TIP3 OH2 1834 2.135 5.066 12.318 -0.3310 -0.4777 -0.2195 15087TIP3 H1 1835 2.160 5.028 12.234 1.6244 -0.7283 0.4273 15087TIP3 H2 1836 2.039 5.071 12.315 -0.2406 1.3670 -3.2132 15088TIP3 OH2 1837 10.168 6.283 11.258 0.1324 -0.1131 -0.4337 15088TIP3 H1 1838 10.082 6.291 11.299 0.4837 2.1395 0.0445 15088TIP3 H2 1839 10.200 6.197 11.285 -1.9798 -1.0313 -0.6985 15089TIP3 OH2 1840 0.072 3.061 2.805 0.3609 0.0047 -0.1402 15089TIP3 H1 1841 0.165 3.041 2.797 0.5247 0.3907 0.6669 15089TIP3 H2 1842 0.063 3.150 2.770 0.0885 -0.4577 -1.2827 15090TIP3 OH2 1843 1.084 8.909 9.224 -0.3551 0.5257 -0.1720 15090TIP3 H1 1844 1.050 8.978 9.281 0.8317 0.0512 1.1721 15090TIP3 H2 1845 1.096 8.952 9.139 -1.0812 1.5601 0.2243 15091TIP3 OH2 1846 9.901 5.923 2.448 0.2803 -0.1769 -1.0306 15091TIP3 H1 1847 9.808 5.906 2.431 0.7057 -0.8154 -2.9342 15091TIP3 H2 1848 9.945 5.842 2.423 1.4748 0.5935 -1.4913 15092TIP3 OH2 1849 8.096 0.617 0.247 0.4259 -0.5790 -0.0405 15092TIP3 H1 1850 8.011 0.659 0.260 -0.7902 -2.6535 -0.7024 15092TIP3 H2 1851 8.137 0.668 0.177 -1.0026 -0.4693 -0.8461 15093TIP3 OH2 1852 1.499 7.781 3.851 -0.0117 -0.3877 -0.0901 15093TIP3 H1 1853 1.491 7.876 3.859 0.7838 -0.1511 -1.6285 15093TIP3 H2 1854 1.430 7.746 3.907 -0.6642 1.1107 0.0915 15094TIP3 OH2 1855 10.844 4.830 2.067 -0.7613 0.1928 -0.3472 15094TIP3 H1 1856 10.773 4.872 2.018 -0.3142 -0.9106 -2.0609 15094TIP3 H2 1857 10.918 4.831 2.007 1.1433 2.4227 1.8431 15095TIP3 OH2 1858 6.129 6.032 3.983 0.3648 0.1499 -0.0939 15095TIP3 H1 1859 6.191 6.054 3.914 0.5263 -0.0957 -0.0301 15095TIP3 H2 1860 6.179 5.976 4.043 0.5404 1.2035 0.7739 15096TIP3 OH2 1861 2.892 3.437 8.567 -0.5179 0.4986 0.2802 15096TIP3 H1 1862 2.921 3.357 8.611 0.6308 0.9104 0.3226 15096TIP3 H2 1863 2.932 3.432 8.480 -2.9176 -0.4049 -0.8672 15097TIP3 OH2 1864 1.724 5.621 3.247 0.1636 0.1290 -0.1744 15097TIP3 H1 1865 1.645 5.574 3.273 1.1206 -0.2158 2.5213 15097TIP3 H2 1866 1.790 5.552 3.236 0.4923 0.5284 -0.7476 15098TIP3 OH2 1867 6.777 5.734 1.650 -0.3143 -0.1237 0.4164 15098TIP3 H1 1868 6.755 5.811 1.598 0.7126 1.5284 2.2619 15098TIP3 H2 1869 6.766 5.763 1.741 0.1821 -2.1566 1.1796 15099TIP3 OH2 1870 4.647 4.883 12.068 -0.4044 0.0476 -0.7530 15099TIP3 H1 1871 4.676 4.921 12.151 -0.3345 -1.2696 -0.1591 15099TIP3 H2 1872 4.715 4.907 12.005 -0.1439 0.5169 -0.2993 15100TIP3 OH2 1873 0.579 6.456 4.945 -0.1786 -0.0530 0.7810 15100TIP3 H1 1874 0.554 6.480 4.855 0.5197 -1.3359 0.2169 15100TIP3 H2 1875 0.498 6.465 4.995 -0.2395 2.2180 0.3982 15101TIP3 OH2 1876 1.982 10.620 4.950 0.1472 -0.1198 -0.6575 15101TIP3 H1 1877 1.913 10.556 4.937 -0.7831 0.6744 0.2355 15101TIP3 H2 1878 2.055 10.570 4.987 0.5510 -1.1958 -2.7717 15102TIP3 OH2 1879 9.640 6.162 1.447 0.3178 -0.2523 -0.2485 15102TIP3 H1 1880 9.672 6.227 1.510 -1.2801 0.4883 -0.1382 15102TIP3 H2 1881 9.705 6.162 1.377 1.4349 -0.1011 0.7611 15103TIP3 OH2 1882 8.611 3.124 0.249 0.8214 -0.3078 -0.3637 15103TIP3 H1 1883 8.641 3.098 0.335 2.4650 -0.6784 -1.0210 15103TIP3 H2 1884 8.591 3.042 0.204 -1.7601 -0.0762 0.1954 15104TIP3 OH2 1885 0.249 6.302 12.902 -0.1161 0.2492 -0.1006 15104TIP3 H1 1886 0.337 6.338 12.906 -0.0612 0.1182 -0.1213 15104TIP3 H2 1887 0.259 6.221 12.852 0.0269 -0.6092 1.2814 15105TIP3 OH2 1888 9.855 9.213 12.993 0.3083 0.3308 0.8042 15105TIP3 H1 1889 9.835 9.248 12.906 -1.6920 0.1909 1.1662 15105TIP3 H2 1890 9.940 9.172 12.983 -0.2368 -0.3968 -1.3239 15106TIP3 OH2 1891 10.282 10.577 1.561 -0.3786 -0.2485 0.4719 15106TIP3 H1 1892 10.374 10.565 1.537 -0.1204 -2.0747 2.1372 15106TIP3 H2 1893 10.241 10.613 1.482 1.3139 -1.5607 -1.0867 15107TIP3 OH2 1894 9.578 6.884 8.736 -0.2261 -0.0675 -0.0067 15107TIP3 H1 1895 9.515 6.948 8.702 1.3715 2.3421 1.3095 15107TIP3 H2 1896 9.532 6.801 8.731 -2.4238 1.1390 -1.8264 15108TIP3 OH2 1897 9.398 9.627 4.372 0.1973 -0.1196 0.3451 15108TIP3 H1 1898 9.400 9.715 4.335 0.8995 0.1118 0.9033 15108TIP3 H2 1899 9.432 9.571 4.301 0.1943 0.1225 0.1503 15109TIP3 OH2 1900 7.529 10.695 8.709 -0.3030 -0.0100 -0.4802 15109TIP3 H1 1901 7.612 10.694 8.661 0.3279 0.8674 0.5641 15109TIP3 H2 1902 7.553 10.687 8.801 -1.5065 -1.8394 -0.2553 15110TIP3 OH2 1903 0.128 7.931 10.959 0.8458 -0.2081 0.0397 15110TIP3 H1 1904 0.208 7.980 10.939 -0.1242 0.4873 -2.4444 15110TIP3 H2 1905 0.074 7.993 11.008 1.2308 -0.1899 0.4484 15111TIP3 OH2 1906 6.253 1.691 2.782 0.3047 -0.0012 0.2563 15111TIP3 H1 1907 6.338 1.670 2.820 -0.1395 -2.1021 0.2117 15111TIP3 H2 1908 6.244 1.631 2.708 -0.5039 1.3689 -0.8039 15112TIP3 OH2 1909 11.469 0.310 2.463 0.4463 -0.0467 0.1063 15112TIP3 H1 1910 11.514 0.273 2.387 -2.6175 -0.8940 -1.4605 15112TIP3 H2 1911 11.435 0.234 2.510 -0.8876 0.5824 0.1958 15113TIP3 OH2 1912 3.100 6.068 0.239 -0.2906 -0.4139 -0.1698 15113TIP3 H1 1913 3.048 6.136 0.281 0.6849 -0.6521 1.4966 15113TIP3 H2 1914 3.141 6.112 0.164 0.7872 1.0514 1.2028 15114TIP3 OH2 1915 7.807 6.205 0.419 0.2179 0.1939 0.0943 15114TIP3 H1 1916 7.823 6.226 0.327 1.9790 -0.0021 0.3271 15114TIP3 H2 1917 7.744 6.133 0.416 0.4390 0.0251 -0.9566 15115TIP3 OH2 1918 8.109 6.915 11.175 -0.1963 -0.6701 0.4405 15115TIP3 H1 1919 8.014 6.923 11.178 -0.4486 -2.9073 0.6014 15115TIP3 H2 1920 8.139 6.951 11.259 -0.8118 0.6955 0.0945 15116TIP3 OH2 1921 10.888 3.756 10.156 0.1598 0.3507 0.1153 15116TIP3 H1 1922 10.918 3.667 10.136 -1.9884 -0.0441 -1.6747 15116TIP3 H2 1923 10.967 3.801 10.186 1.4437 -1.9609 0.4623 15117TIP3 OH2 1924 6.859 7.700 12.870 -0.2127 0.5341 -0.0234 15117TIP3 H1 1925 6.777 7.690 12.917 0.7226 1.3650 1.8942 15117TIP3 H2 1926 6.912 7.626 12.900 0.6388 1.4542 0.8201 15118TIP3 OH2 1927 7.456 1.899 3.527 -0.0235 0.0635 0.0864 15118TIP3 H1 1928 7.499 1.887 3.443 -1.1709 -0.6584 -0.4257 15118TIP3 H2 1929 7.510 1.849 3.589 0.2865 -0.2087 -0.3974 15119TIP3 OH2 1930 9.638 8.029 0.220 -0.3917 0.2709 -0.6353 15119TIP3 H1 1931 9.592 7.989 0.145 -2.8097 -0.4376 1.0825 15119TIP3 H2 1932 9.653 7.956 0.280 2.1387 0.7051 -0.6508 15120TIP3 OH2 1933 2.592 7.574 12.387 0.3031 -0.2737 0.1705 15120TIP3 H1 1934 2.655 7.590 12.456 0.8528 -0.8914 -0.1809 15120TIP3 H2 1935 2.615 7.636 12.318 1.3479 -1.3549 -0.4821 15121TIP3 OH2 1936 11.020 8.236 0.701 0.6999 -0.0569 -0.5535 15121TIP3 H1 1937 11.045 8.165 0.641 2.8080 -1.7183 2.0673 15121TIP3 H2 1938 10.991 8.191 0.780 1.8462 1.9782 1.0991 15122TIP3 OH2 1939 10.552 5.469 12.752 0.2342 -0.3105 0.3633 15122TIP3 H1 1940 10.604 5.509 12.682 0.6393 0.9265 1.3206 15122TIP3 H2 1941 10.599 5.493 12.832 0.4728 -2.7423 1.0252 15123TIP3 OH2 1942 9.018 10.283 2.045 0.2381 -0.5672 0.2783 15123TIP3 H1 1943 9.081 10.222 2.083 -0.5684 -0.7337 1.3965 15123TIP3 H2 1944 8.988 10.239 1.965 0.8020 -0.9302 0.2568 15124TIP3 OH2 1945 5.196 6.878 1.520 -0.1152 0.4246 -0.0702 15124TIP3 H1 1946 5.126 6.921 1.470 1.0826 2.2992 -0.2239 15124TIP3 H2 1947 5.229 6.947 1.578 -0.6613 -1.3702 2.5303 15125TIP3 OH2 1948 10.645 1.215 12.567 0.1473 0.8143 -0.2323 15125TIP3 H1 1949 10.630 1.173 12.482 -1.0432 -0.3817 0.5317 15125TIP3 H2 1950 10.565 1.265 12.584 0.0359 0.3946 0.5321 15126TIP3 OH2 1951 4.672 5.104 11.232 -0.4045 -0.1349 0.0471 15126TIP3 H1 1952 4.612 5.151 11.290 0.1162 -1.2753 1.5849 15126TIP3 H2 1953 4.669 5.152 11.150 -3.9280 -0.5029 -0.1907 15127TIP3 OH2 1954 9.137 11.658 10.383 0.1177 -0.1998 -0.2323 15127TIP3 H1 1955 9.049 11.683 10.410 -0.2197 -0.6651 -0.9029 15127TIP3 H2 1956 9.126 11.578 10.332 0.9752 -0.5237 0.0657 15128TIP3 OH2 1957 4.400 9.357 1.604 -0.6958 -0.8144 0.2202 15128TIP3 H1 1958 4.343 9.399 1.667 0.1173 2.4230 -1.0155 15128TIP3 H2 1959 4.451 9.294 1.656 -1.4324 0.2715 2.3575 15129TIP3 OH2 1960 3.513 8.946 12.389 -0.1573 -0.2959 0.6134 15129TIP3 H1 1961 3.526 8.982 12.302 -0.7525 1.3022 1.1635 15129TIP3 H2 1962 3.594 8.967 12.436 0.5939 -2.0578 0.1864 15130TIP3 OH2 1963 10.212 7.137 2.347 -0.0590 -0.5902 -0.6984 15130TIP3 H1 1964 10.163 7.125 2.266 0.3295 -1.7103 -0.7713 15130TIP3 H2 1965 10.212 7.051 2.389 -0.1447 -0.0657 0.4390 15131TIP3 OH2 1966 10.724 7.650 0.834 0.0621 -0.4167 0.4486 15131TIP3 H1 1967 10.701 7.610 0.918 2.1761 -0.1186 1.2465 15131TIP3 H2 1968 10.797 7.709 0.856 -0.4437 0.9334 -1.3295 15132TIP3 OH2 1969 2.452 10.272 11.301 0.5586 0.8144 -0.4532 15132TIP3 H1 1970 2.439 10.195 11.356 2.5452 0.5784 -0.2373 15132TIP3 H2 1971 2.391 10.337 11.336 -0.3984 -0.3244 0.0303 15133TIP3 OH2 1972 6.499 2.114 0.821 0.2277 0.8781 -0.4083 15133TIP3 H1 1973 6.531 2.186 0.875 -0.8336 1.8844 -1.0537 15133TIP3 H2 1974 6.432 2.072 0.874 1.0067 0.2078 0.0580 15134TIP3 OH2 1975 1.988 1.479 10.322 -0.4241 -0.1159 -0.0924 15134TIP3 H1 1976 2.035 1.403 10.355 0.3268 0.2392 -0.3418 15134TIP3 H2 1977 2.017 1.489 10.232 1.4257 1.9556 0.6427 15135TIP3 OH2 1978 1.000 4.820 12.583 -0.1075 -0.0314 -0.2114 15135TIP3 H1 1979 1.090 4.819 12.617 -0.0359 -0.0166 -0.3992 15135TIP3 H2 1980 1.003 4.880 12.509 -0.2298 -0.1754 -0.3347 15136TIP3 OH2 1981 3.070 1.294 2.745 0.3165 0.2117 0.6046 15136TIP3 H1 1982 3.059 1.304 2.839 0.0008 -1.7185 0.8131 15136TIP3 H2 1983 3.151 1.340 2.725 -1.1167 3.3296 1.2505 15137TIP3 OH2 1984 6.005 4.836 9.293 -0.3161 -0.3364 -0.1057 15137TIP3 H1 1985 6.072 4.845 9.360 0.8883 -5.0383 -0.3550 15137TIP3 H2 1986 5.925 4.870 9.335 1.2698 1.2820 1.8244 15138TIP3 OH2 1987 4.025 6.838 12.491 0.0263 0.4725 0.7684 15138TIP3 H1 1988 4.067 6.799 12.415 -1.1537 1.4188 -0.4281 15138TIP3 H2 1989 4.097 6.867 12.546 0.9113 -0.5343 0.1831 15139TIP3 OH2 1990 0.826 8.255 7.938 0.1377 0.2997 0.5336 15139TIP3 H1 1991 0.811 8.349 7.950 1.7361 0.4326 1.9882 15139TIP3 H2 1992 0.921 8.245 7.947 0.3520 -1.1460 -2.3136 15140TIP3 OH2 1993 2.071 2.754 3.320 -0.9339 -0.5083 -0.1195 15140TIP3 H1 1994 2.023 2.776 3.241 -1.1687 -0.3264 0.0707 15140TIP3 H2 1995 2.018 2.792 3.391 0.6973 1.8578 -0.0489 15141TIP3 OH2 1996 0.996 8.395 4.823 0.3872 0.4089 0.1041 15141TIP3 H1 1997 0.910 8.396 4.864 -0.0110 -0.8024 -0.6600 15141TIP3 H2 1998 1.052 8.444 4.884 -0.6763 0.6332 0.9351 15142TIP3 OH2 1999 2.999 4.294 9.887 -0.0609 0.4443 0.1210 15142TIP3 H1 2000 3.019 4.221 9.945 -1.1805 -0.1376 -0.1974 15142TIP3 H2 2001 3.081 4.312 9.842 0.4311 -0.0846 0.7896 15143TIP3 OH2 2002 6.828 11.468 8.685 -0.2468 -0.1892 0.0157 15143TIP3 H1 2003 6.869 11.517 8.756 1.1109 2.1554 -2.2512 15143TIP3 H2 2004 6.736 11.492 8.690 0.2937 2.3107 -0.7090 15144TIP3 OH2 2005 10.138 7.507 3.362 0.3497 -0.0817 0.0797 15144TIP3 H1 2006 10.096 7.424 3.383 0.5979 -0.5324 -1.1445 15144TIP3 H2 2007 10.142 7.554 3.445 -0.5772 -0.9357 0.6166 15145TIP3 OH2 2008 1.643 4.598 1.430 -0.0563 -0.4805 -0.1062 15145TIP3 H1 2009 1.717 4.538 1.439 -0.4546 -1.3034 -1.8171 15145TIP3 H2 2010 1.678 4.683 1.454 1.2359 -0.9801 -0.1062 15146TIP3 OH2 2011 9.822 6.589 10.214 0.3821 -0.2852 0.1488 15146TIP3 H1 2012 9.780 6.658 10.265 -1.0347 -0.2604 -0.9836 15146TIP3 H2 2013 9.808 6.510 10.265 -0.3589 -0.1399 0.1903 15147TIP3 OH2 2014 11.395 0.136 12.347 -0.0280 -0.1481 0.0635 15147TIP3 H1 2015 11.348 0.197 12.404 2.1662 1.1395 0.5682 15147TIP3 H2 2016 11.331 0.115 12.278 -2.3409 -0.8285 2.2544 15148TIP3 OH2 2017 0.785 8.838 5.164 0.1789 0.1164 0.0294 15148TIP3 H1 2018 0.865 8.880 5.134 0.8220 -0.9780 0.1348 15148TIP3 H2 2019 0.805 8.744 5.161 -1.0252 -0.1685 0.2706 15149TIP3 OH2 2020 0.287 5.960 10.187 0.1308 -0.1797 0.0334 15149TIP3 H1 2021 0.195 5.974 10.211 0.4575 -0.5808 1.6282 15149TIP3 H2 2022 0.295 6.000 10.101 -1.4047 0.3801 0.1115 15150TIP3 OH2 2023 8.140 8.905 11.190 -0.0092 -0.2243 0.1188 15150TIP3 H1 2024 8.227 8.885 11.155 1.1555 1.2700 1.9289 15150TIP3 H2 2025 8.109 8.822 11.226 1.5101 -0.4171 1.0785 15151TIP3 OH2 2026 1.707 4.769 12.799 -0.3117 0.4696 -0.1948 15151TIP3 H1 2027 1.789 4.724 12.779 -0.1962 0.7162 -0.2878 15151TIP3 H2 2028 1.733 4.840 12.858 -0.5518 0.1653 0.2835 15152TIP3 OH2 2029 11.685 7.792 9.447 0.0335 0.1087 0.4783 15152TIP3 H1 2030 11.770 7.769 9.408 -0.6125 0.6563 -1.3556 15152TIP3 H2 2031 11.656 7.869 9.398 -1.3492 0.1997 1.3707 15153TIP3 OH2 2032 8.992 8.296 3.669 0.1635 0.1845 -0.5874 15153TIP3 H1 2033 9.019 8.359 3.736 -2.0570 -0.6693 1.2252 15153TIP3 H2 2034 8.998 8.211 3.712 -1.3710 -0.3788 -1.4228 15154TIP3 OH2 2035 10.915 0.186 0.706 -0.1586 -0.3301 0.5962 15154TIP3 H1 2036 10.951 0.156 0.790 -0.5819 1.3408 1.4115 15154TIP3 H2 2037 10.861 0.262 0.729 0.6054 0.8585 -1.3127 15155TIP3 OH2 2038 11.126 5.297 8.750 -0.3547 -0.1555 0.0174 15155TIP3 H1 2039 11.202 5.344 8.715 -0.4636 -0.0706 -0.1083 15155TIP3 H2 2040 11.081 5.264 8.673 0.6221 -1.9211 0.1621 15156TIP3 OH2 2041 2.127 4.513 0.222 0.3887 0.5840 -0.2668 15156TIP3 H1 2042 2.121 4.418 0.211 2.4876 0.3346 0.3007 15156TIP3 H2 2043 2.193 4.525 0.291 0.2702 2.4539 -0.4347 15157TIP3 OH2 2044 3.044 10.217 12.406 0.0277 0.1749 -0.3010 15157TIP3 H1 2045 3.061 10.304 12.369 0.5296 0.0087 -0.4552 15157TIP3 H2 2046 2.950 10.204 12.393 0.0177 0.5413 -0.6034 15158TIP3 OH2 2047 6.461 3.335 9.041 0.5286 -0.3801 -0.0547 15158TIP3 H1 2048 6.379 3.365 9.002 -0.7443 -1.9394 1.2577 15158TIP3 H2 2049 6.528 3.393 9.005 -1.0790 0.6566 -1.5169 15159TIP3 OH2 2050 9.718 0.278 9.053 -0.0554 0.0790 0.0575 15159TIP3 H1 2051 9.789 0.284 8.989 0.8094 0.0626 1.0094 15159TIP3 H2 2052 9.710 0.366 9.089 -0.1202 -0.0585 0.3827 15160TIP3 OH2 2053 3.635 9.322 12.125 -1.1862 0.9557 0.5210 15160TIP3 H1 2054 3.643 9.413 12.097 -0.3706 0.5945 -0.5199 15160TIP3 H2 2055 3.639 9.325 12.220 0.1042 1.9103 0.4579 15161TIP3 OH2 2056 9.072 1.950 9.955 -0.1564 0.0650 -0.1090 15161TIP3 H1 2057 8.984 1.989 9.953 -0.9819 -1.6509 -2.3800 15161TIP3 H2 2058 9.055 1.855 9.957 1.6931 -0.2826 1.0830 15162TIP3 OH2 2059 8.127 2.067 12.711 -0.1379 0.3500 0.1686 15162TIP3 H1 2060 8.063 2.135 12.734 0.7761 1.4842 -0.5007 15162TIP3 H2 2061 8.211 2.113 12.710 0.5520 -0.8627 -0.0532 15163TIP3 OH2 2062 0.652 5.879 2.115 -1.0271 0.0046 0.3473 15163TIP3 H1 2063 0.698 5.866 2.198 -1.8828 -1.5012 0.6298 15163TIP3 H2 2064 0.570 5.829 2.125 -1.1625 -0.1787 -1.3780 15164TIP3 OH2 2065 2.299 2.707 0.597 -0.3943 0.4080 0.0969 15164TIP3 H1 2066 2.350 2.712 0.516 0.6883 3.0205 0.8527 15164TIP3 H2 2067 2.225 2.765 0.582 -1.6013 -1.0551 0.1232 15165TIP3 OH2 2068 11.028 6.354 4.221 -0.0471 0.2988 0.0471 15165TIP3 H1 2069 10.986 6.371 4.137 -0.3015 -2.5881 -0.5293 15165TIP3 H2 2070 10.959 6.314 4.275 0.7516 -0.2170 0.7198 15166TIP3 OH2 2071 2.221 6.252 1.516 0.4133 0.2430 -0.1476 15166TIP3 H1 2072 2.276 6.268 1.439 0.5136 -1.7325 -0.5380 15166TIP3 H2 2073 2.147 6.312 1.506 0.3084 -0.1387 -1.9000 15167TIP3 OH2 2074 0.580 5.216 4.666 -0.2181 0.3446 -0.0523 15167TIP3 H1 2075 0.529 5.212 4.585 -1.1924 -0.4560 0.5711 15167TIP3 H2 2076 0.517 5.245 4.732 -0.1577 -1.5681 0.9191 15168TIP3 OH2 2077 8.024 6.454 12.866 -0.6782 0.4667 0.6538 15168TIP3 H1 2078 8.068 6.369 12.860 -1.6446 -0.0236 0.4567 15168TIP3 H2 2079 7.931 6.433 12.875 -1.2098 1.5003 -1.6854 15169TIP3 OH2 2080 5.319 8.046 11.918 0.2218 -0.0862 -0.6496 15169TIP3 H1 2081 5.272 7.966 11.942 1.0940 -0.2227 0.6985 15169TIP3 H2 2082 5.347 8.083 12.002 0.7344 1.0796 -1.3203 15170TIP3 OH2 2083 11.437 8.276 12.354 0.5721 0.3414 -0.2498 15170TIP3 H1 2084 11.345 8.258 12.372 0.6465 1.8702 2.0736 15170TIP3 H2 2085 11.440 8.289 12.259 -1.7029 0.7190 -0.3331 15171TIP3 OH2 2086 9.232 8.487 1.925 -0.1225 -0.2078 0.4398 15171TIP3 H1 2087 9.270 8.516 1.842 0.6776 -2.2318 0.0327 15171TIP3 H2 2088 9.138 8.500 1.914 -0.0590 -0.7555 -0.9402 15172TIP3 OH2 2089 11.332 4.380 1.870 0.0889 0.3544 0.2744 15172TIP3 H1 2090 11.340 4.286 1.884 -1.0574 0.2721 0.4729 15172TIP3 H2 2091 11.328 4.417 1.958 -0.8392 0.4478 0.2011 15173TIP3 OH2 2092 7.624 8.554 1.358 -1.0341 0.3057 0.2043 15173TIP3 H1 2093 7.601 8.618 1.426 -0.3178 0.4569 0.3180 15173TIP3 H2 2094 7.562 8.482 1.370 0.6600 -0.8779 2.7238 15174TIP3 OH2 2095 4.430 7.458 1.186 0.3899 -0.0240 0.0082 15174TIP3 H1 2096 4.400 7.544 1.155 0.1192 -0.1076 0.0334 15174TIP3 H2 2097 4.355 7.423 1.234 -0.3112 -1.2308 -1.8666 15175TIP3 OH2 2098 2.747 0.413 10.994 -0.4980 -0.5044 0.2847 15175TIP3 H1 2099 2.819 0.476 10.989 -0.3282 -0.7865 -2.2739 15175TIP3 H2 2100 2.673 0.458 10.955 -1.5727 -0.4778 2.2329 15176TIP3 OH2 2101 11.134 10.749 11.254 0.0159 0.2808 -0.1094 15176TIP3 H1 2102 11.060 10.716 11.306 -1.8564 1.5760 -1.7856 15176TIP3 H2 2103 11.152 10.679 11.192 -0.4220 0.3072 -0.2724 15177TIP3 OH2 2104 1.765 6.142 10.617 0.5155 -0.0352 -0.0543 15177TIP3 H1 2105 1.724 6.069 10.571 -1.9272 1.0517 0.2605 15177TIP3 H2 2106 1.845 6.104 10.655 0.2511 -2.0633 -1.3579 15178TIP3 OH2 2107 9.819 7.991 4.414 0.7659 0.2105 0.4048 15178TIP3 H1 2108 9.801 8.083 4.434 -0.2527 -0.1879 1.4078 15178TIP3 H2 2109 9.787 7.943 4.490 -0.4172 -1.1346 -0.8795 15179TIP3 OH2 2110 9.751 6.297 11.800 0.4668 -0.3333 -0.2215 15179TIP3 H1 2111 9.724 6.319 11.889 0.2306 1.3900 -0.6939 15179TIP3 H2 2112 9.694 6.224 11.776 -1.7349 1.2546 -0.0858 15180TIP3 OH2 2113 8.183 5.570 9.503 -0.0248 0.3177 -0.3461 15180TIP3 H1 2114 8.159 5.557 9.412 -0.4117 -0.0107 -0.2009 15180TIP3 H2 2115 8.149 5.492 9.548 1.9231 -0.5351 -0.2410 15181TIP3 OH2 2116 5.002 7.974 10.991 -0.5558 0.4361 -0.4536 15181TIP3 H1 2117 5.061 8.045 10.968 1.3907 -1.0724 -0.3162 15181TIP3 H2 2118 5.025 7.952 11.081 -2.7700 1.1388 0.3547 15182TIP3 OH2 2119 8.168 3.749 3.143 0.1428 -0.2833 -0.0225 15182TIP3 H1 2120 8.182 3.770 3.236 -1.0227 0.0621 0.0892 15182TIP3 H2 2121 8.204 3.824 3.096 1.0048 -0.5909 0.1221 15183TIP3 OH2 2122 8.622 4.224 4.218 0.1769 -0.0208 0.0979 15183TIP3 H1 2123 8.541 4.205 4.265 0.7634 0.0599 1.1887 15183TIP3 H2 2124 8.690 4.223 4.286 0.7289 2.5520 -0.3069 15184TIP3 OH2 2125 5.680 5.251 11.328 -0.3025 0.1247 -0.3402 15184TIP3 H1 2126 5.730 5.171 11.314 -0.2031 -0.0651 0.9820 15184TIP3 H2 2127 5.596 5.221 11.364 -0.5486 0.5661 -0.5353 15185TIP3 OH2 2128 7.329 0.605 9.521 0.0379 0.5430 -0.7150 15185TIP3 H1 2129 7.425 0.606 9.515 0.1374 2.0455 0.5823 15185TIP3 H2 2130 7.311 0.584 9.612 -0.9123 -0.2520 -1.0601 15186TIP3 OH2 2131 6.054 4.560 9.587 -0.4515 -0.2324 0.1549 15186TIP3 H1 2132 6.139 4.528 9.557 -0.7713 -0.3104 -0.6921 15186TIP3 H2 2133 5.993 4.531 9.520 -1.2230 -0.5869 0.9960 15187TIP3 OH2 2134 3.236 9.514 12.563 -0.0192 0.2125 -0.0917 15187TIP3 H1 2135 3.256 9.430 12.521 1.0788 -0.1408 1.0598 15187TIP3 H2 2136 3.190 9.564 12.496 -0.5646 -1.2460 -0.8591 15188TIP3 OH2 2137 11.045 8.443 0.946 -0.8208 -0.0445 -0.4533 15188TIP3 H1 2138 11.095 8.363 0.929 1.3431 1.0881 0.1358 15188TIP3 H2 2139 11.007 8.465 0.861 -1.1325 -1.4657 -0.7128 15189TIP3 OH2 2140 9.813 4.577 8.094 -0.0166 -0.4764 0.4023 15189TIP3 H1 2141 9.837 4.505 8.035 1.4818 -0.3435 0.7997 15189TIP3 H2 2142 9.883 4.577 8.160 -0.8506 0.3442 1.3025 15190TIP3 OH2 2143 5.600 4.167 9.217 0.2769 -0.7548 -0.2432 15190TIP3 H1 2144 5.534 4.218 9.170 -0.9251 -1.5878 0.4871 15190TIP3 H2 2145 5.673 4.160 9.155 -1.0535 -1.4033 -1.8248 15191TIP3 OH2 2146 1.394 1.892 9.799 -0.1281 0.3058 -0.1874 15191TIP3 H1 2147 1.303 1.872 9.822 -0.1725 1.2186 0.4925 15191TIP3 H2 2148 1.411 1.976 9.841 1.2291 -0.1461 0.2062 15192TIP3 OH2 2149 4.198 11.297 4.650 0.1278 0.5993 0.0516 15192TIP3 H1 2150 4.140 11.281 4.725 -0.4368 -2.2019 -0.8636 15192TIP3 H2 2151 4.150 11.359 4.595 -2.0181 -1.5155 -0.5938 15193TIP3 OH2 2152 8.193 4.776 1.070 -0.4173 0.0988 -0.3895 15193TIP3 H1 2153 8.286 4.797 1.070 -0.3927 0.0266 0.8870 15193TIP3 H2 2154 8.191 4.680 1.070 -0.4954 0.1019 -0.1537 15194TIP3 OH2 2155 9.908 3.304 3.417 -0.4483 0.7515 0.0272 15194TIP3 H1 2156 9.861 3.379 3.380 -2.5404 -0.4742 0.0635 15194TIP3 H2 2157 9.884 3.231 3.360 0.3153 -0.1911 0.8887 15195TIP3 OH2 2158 0.802 4.515 9.312 -0.0908 0.2177 0.1073 15195TIP3 H1 2159 0.802 4.610 9.301 -1.6353 0.0712 -1.5496 15195TIP3 H2 2160 0.719 4.486 9.275 0.7872 -1.8816 -0.4026 15196TIP3 OH2 2161 1.954 6.970 4.084 -0.4761 -0.3719 0.2303 15196TIP3 H1 2162 1.875 6.940 4.038 -0.9496 0.3312 0.5665 15196TIP3 H2 2163 2.004 6.890 4.099 -1.0209 -0.8050 -0.1861 15197TIP3 OH2 2164 0.526 10.841 10.021 0.5806 0.1408 0.5848 15197TIP3 H1 2165 0.453 10.779 10.018 1.9024 -1.4398 -0.4727 15197TIP3 H2 2166 0.591 10.799 10.078 1.3467 0.7589 0.1851 15198TIP3 OH2 2167 1.401 10.271 11.940 -0.1308 -0.4228 -0.2889 15198TIP3 H1 2168 1.308 10.290 11.930 -0.2192 -0.5775 0.2377 15198TIP3 H2 2169 1.444 10.332 11.880 -0.5930 -0.6652 -0.8842 15199TIP3 OH2 2170 2.896 5.052 1.745 0.0973 -0.1956 -1.0317 15199TIP3 H1 2171 2.926 4.962 1.756 -1.4712 -0.6805 -0.4616 15199TIP3 H2 2172 2.820 5.045 1.687 0.4264 0.8619 -1.6169 15200TIP3 OH2 2173 7.661 6.097 12.964 -0.1954 -0.0524 -0.6477 15200TIP3 H1 2174 7.728 6.085 12.896 0.0494 -3.9152 0.0400 15200TIP3 H2 2175 7.578 6.096 12.916 0.0681 1.7662 -1.2205 15201TIP3 OH2 2176 4.340 8.744 4.452 0.0816 -0.3726 0.1129 15201TIP3 H1 2177 4.307 8.778 4.535 -1.4153 -0.6449 -0.3256 15201TIP3 H2 2178 4.415 8.800 4.431 -1.4182 1.7556 0.1064 15202TIP3 OH2 2179 3.770 4.622 8.430 0.4382 0.2495 -0.1506 15202TIP3 H1 2180 3.822 4.614 8.511 -1.0781 1.0148 0.9577 15202TIP3 H2 2181 3.778 4.715 8.406 1.5413 -0.1357 -1.3853 15203TIP3 OH2 2182 9.232 10.553 12.063 0.2800 -0.9060 -0.2993 15203TIP3 H1 2183 9.274 10.467 12.058 0.8880 -0.6065 -0.4097 15203TIP3 H2 2184 9.228 10.572 12.156 1.3333 -0.4871 -0.3252 15204TIP3 OH2 2185 -0.017 8.448 11.306 -0.1777 -0.2109 0.0078 15204TIP3 H1 2186 -0.040 8.541 11.306 -0.3362 -0.2438 -0.8633 15204TIP3 H2 2187 0.072 8.445 11.273 0.9346 -0.1464 2.7698 15205TIP3 OH2 2188 6.594 7.087 9.767 -0.4093 0.4982 0.1310 15205TIP3 H1 2189 6.511 7.135 9.771 0.0642 1.6361 -1.8472 15205TIP3 H2 2190 6.595 7.049 9.679 0.5839 -0.6435 0.6081 15206TIP3 OH2 2191 10.570 0.809 11.858 0.8356 -0.2012 0.1963 15206TIP3 H1 2192 10.544 0.781 11.770 0.5548 -1.5642 0.6745 15206TIP3 H2 2193 10.615 0.892 11.846 1.5941 -0.8034 -1.3360 15207TIP3 OH2 2194 1.689 0.624 3.186 -0.1030 -0.8746 0.3848 15207TIP3 H1 2195 1.608 0.573 3.188 0.0765 -1.1796 0.0712 15207TIP3 H2 2196 1.696 0.660 3.274 -0.4568 -1.0424 0.4859 15208TIP3 OH2 2197 1.116 10.313 12.095 0.3724 0.3401 -0.5277 15208TIP3 H1 2198 1.169 10.370 12.151 -0.0108 1.0074 -0.8386 15208TIP3 H2 2199 1.041 10.289 12.150 1.8081 -2.0788 0.5754 15209TIP3 OH2 2200 4.368 1.034 10.938 0.3792 0.9875 0.1541 15209TIP3 H1 2201 4.425 1.094 10.889 0.1915 1.0531 0.0168 15209TIP3 H2 2202 4.281 1.046 10.900 0.2199 1.0758 0.5406 15210TIP3 OH2 2203 5.089 5.824 3.203 0.3483 0.2674 -0.0109 15210TIP3 H1 2204 5.137 5.803 3.122 1.7222 0.5925 0.6915 15210TIP3 H2 2205 5.131 5.903 3.236 -1.4306 1.2229 0.0760 15211TIP3 OH2 2206 2.231 0.363 9.747 0.2322 0.0930 -0.3531 15211TIP3 H1 2207 2.159 0.425 9.754 0.4768 0.2958 0.6085 15211TIP3 H2 2208 2.248 0.355 9.653 -2.2766 -1.4171 -0.7738 15212TIP3 OH2 2209 2.727 11.735 12.539 -0.0819 0.5148 -0.2860 15212TIP3 H1 2210 2.722 11.657 12.484 -0.6383 0.7966 -0.6351 15212TIP3 H2 2211 2.821 11.743 12.560 0.0907 0.2313 -0.9286 15213TIP3 OH2 2212 2.754 4.175 3.101 -0.6666 0.2371 0.9603 15213TIP3 H1 2213 2.665 4.171 3.134 -0.9201 1.0793 0.4040 15213TIP3 H2 2214 2.779 4.267 3.109 0.4643 -0.1227 1.8955 15214TIP3 OH2 2215 9.838 7.275 3.630 0.0681 0.3817 -0.3765 15214TIP3 H1 2216 9.840 7.339 3.701 -0.2389 -0.6525 0.5930 15214TIP3 H2 2217 9.783 7.204 3.663 0.1267 -0.2367 -1.5552 15215TIP3 OH2 2218 10.231 9.364 2.533 0.2881 0.0408 -0.2715 15215TIP3 H1 2219 10.204 9.273 2.523 -2.6139 0.6968 0.6337 15215TIP3 H2 2220 10.217 9.403 2.446 -0.0849 -0.0107 -0.2352 15216TIP3 OH2 2221 9.046 1.723 11.367 -0.2001 -0.2026 0.5902 15216TIP3 H1 2222 9.041 1.711 11.461 0.3542 2.7147 1.1044 15216TIP3 H2 2223 9.129 1.683 11.341 -1.1705 -2.6038 0.9611 15217TIP3 OH2 2224 4.348 4.081 2.796 0.4461 0.0475 -0.2910 15217TIP3 H1 2225 4.401 4.078 2.876 0.1932 -0.8205 -0.1348 15217TIP3 H2 2226 4.310 4.169 2.796 1.4395 0.4932 -0.1236 15218TIP3 OH2 2227 9.833 3.191 9.559 0.2274 0.0004 0.2989 15218TIP3 H1 2228 9.832 3.248 9.482 -0.9643 -1.6395 -0.9534 15218TIP3 H2 2229 9.907 3.224 9.611 -0.2295 2.4877 -0.4770 15219TIP3 OH2 2230 8.159 2.741 9.421 -0.0654 -0.4946 -0.1642 15219TIP3 H1 2231 8.072 2.706 9.443 -2.4730 3.0364 -2.8180 15219TIP3 H2 2232 8.177 2.806 9.488 0.9465 -1.6967 0.7678 15220TIP3 OH2 2233 10.149 10.753 11.830 0.1310 -0.0529 0.7310 15220TIP3 H1 2234 10.137 10.677 11.774 1.1028 -1.4752 2.3731 15220TIP3 H2 2235 10.173 10.824 11.770 1.7756 -1.6590 -0.6045 15221TIP3 OH2 2236 5.497 9.912 11.654 0.2233 -0.0367 -0.3541 15221TIP3 H1 2237 5.442 9.889 11.579 0.9701 1.7294 -1.5012 15221TIP3 H2 2238 5.472 9.850 11.722 -0.4693 -1.7024 -2.0597 15222TIP3 OH2 2239 10.629 2.521 1.240 -0.7614 -0.0379 0.0346 15222TIP3 H1 2240 10.697 2.554 1.181 -1.0884 0.7564 0.0903 15222TIP3 H2 2241 10.642 2.427 1.241 -0.2854 0.0104 -0.7357 15223TIP3 OH2 2242 5.182 10.926 1.198 -0.5706 0.1147 0.4520 15223TIP3 H1 2243 5.167 10.872 1.276 -0.9937 1.5658 1.4228 15223TIP3 H2 2244 5.208 11.012 1.233 1.1397 0.2748 -1.0496 15224TIP3 OH2 2245 8.963 3.654 2.017 -0.2156 0.0425 -0.0088 15224TIP3 H1 2246 9.041 3.640 1.964 -0.4492 0.0873 -0.3686 15224TIP3 H2 2247 8.963 3.582 2.079 -0.2793 -0.3656 -0.4796 15225TIP3 OH2 2248 3.769 0.343 3.993 -0.1452 -0.1491 0.3418 15225TIP3 H1 2249 3.740 0.276 3.930 0.5648 -0.9141 0.7943 15225TIP3 H2 2250 3.688 0.381 4.027 -0.5571 -0.4850 -0.2372 15226TIP3 OH2 2251 9.927 5.290 3.280 0.2076 0.2966 -0.0001 15226TIP3 H1 2252 10.001 5.284 3.219 0.8670 -1.2500 0.8692 15226TIP3 H2 2253 9.886 5.203 3.275 -0.5259 0.5881 0.7712 15227TIP3 OH2 2254 11.658 11.715 3.256 0.0228 0.1946 -0.8178 15227TIP3 H1 2255 11.609 11.633 3.262 -0.5549 0.4866 -1.4263 15227TIP3 H2 2256 11.730 11.704 3.318 -0.0448 -0.7739 -0.8901 15228TIP3 OH2 2257 10.239 0.187 0.282 -0.2042 0.2781 -0.1015 15228TIP3 H1 2258 10.248 0.242 0.360 -0.8318 0.8321 -0.4120 15228TIP3 H2 2259 10.185 0.239 0.222 -0.2258 -0.3915 -0.6733 15229TIP3 OH2 2260 8.213 5.861 12.231 0.2072 0.3803 0.0199 15229TIP3 H1 2261 8.293 5.909 12.209 0.1601 -0.0866 -1.2435 15229TIP3 H2 2262 8.181 5.828 12.147 -0.7298 -0.3596 0.6476 15230TIP3 OH2 2263 5.344 1.765 10.836 0.0646 -0.2297 0.3817 15230TIP3 H1 2264 5.315 1.820 10.763 1.0361 0.5392 0.5528 15230TIP3 H2 2265 5.367 1.681 10.795 0.3942 0.1208 -0.1676 15231TIP3 OH2 2266 4.255 4.938 1.289 0.3311 -0.1694 -0.1602 15231TIP3 H1 2267 4.242 4.968 1.199 -2.0612 -1.7692 -0.4668 15231TIP3 H2 2268 4.233 5.013 1.343 0.0633 0.3000 -0.9087 15232TIP3 OH2 2269 1.471 7.299 11.930 -0.0455 1.0360 0.1163 15232TIP3 H1 2270 1.532 7.369 11.950 -1.3756 2.3079 -0.1537 15232TIP3 H2 2271 1.440 7.317 11.842 -1.3859 0.8735 0.5228 15233TIP3 OH2 2272 2.346 3.909 12.719 -0.1782 -0.0655 -0.2892 15233TIP3 H1 2273 2.441 3.918 12.718 -0.0297 -1.2710 0.6529 15233TIP3 H2 2274 2.331 3.818 12.745 -1.5894 0.2328 0.0086 15234TIP3 OH2 2275 5.160 1.302 8.344 -0.2747 -0.0934 -0.1557 15234TIP3 H1 2276 5.073 1.274 8.374 0.2672 -0.3673 1.2229 15234TIP3 H2 2277 5.200 1.341 8.421 1.1687 -0.7655 -0.5410 15235TIP3 OH2 2278 9.297 8.238 4.740 -0.1440 0.0429 -0.1326 15235TIP3 H1 2279 9.384 8.278 4.737 -0.7407 1.3858 -0.6036 15235TIP3 H2 2280 9.238 8.312 4.754 -1.2498 -0.7830 -0.3270 15236TIP3 OH2 2281 9.182 4.729 1.244 0.5550 -0.4832 0.3738 15236TIP3 H1 2282 9.219 4.806 1.201 -1.7056 0.0756 -0.7276 15236TIP3 H2 2283 9.211 4.736 1.335 -0.6742 2.4742 0.6470 15237TIP3 OH2 2284 6.660 9.448 3.322 -0.3236 -0.3721 0.4175 15237TIP3 H1 2285 6.692 9.498 3.397 -2.5501 -0.9220 1.8152 15237TIP3 H2 2286 6.583 9.496 3.292 0.0156 -0.6582 -0.9971 15238TIP3 OH2 2287 10.097 5.729 2.752 -0.1697 -0.4865 0.0243 15238TIP3 H1 2288 10.185 5.722 2.715 -0.6260 1.6840 -1.6640 15238TIP3 H2 2289 10.039 5.708 2.679 -1.0755 0.7588 0.3553 15239TIP3 OH2 2290 3.446 6.081 1.757 0.5500 0.2578 -0.3229 15239TIP3 H1 2291 3.482 6.166 1.732 1.3557 0.8448 2.4550 15239TIP3 H2 2292 3.359 6.102 1.792 0.2909 -0.2158 -0.6797 15240TIP3 OH2 2293 1.960 10.909 3.149 0.2455 -0.7146 0.5195 15240TIP3 H1 2294 1.998 10.883 3.065 -0.7259 -1.0500 0.1696 15240TIP3 H2 2295 1.871 10.935 3.129 0.7600 1.7281 1.0695 15241TIP3 OH2 2296 1.107 3.570 3.180 -0.1959 0.7151 0.2411 15241TIP3 H1 2297 1.104 3.497 3.242 -0.7859 0.8917 0.4295 15241TIP3 H2 2298 1.022 3.568 3.136 0.3186 0.4215 -0.7784 15242TIP3 OH2 2299 2.777 5.217 3.712 0.1205 0.4116 0.6166 15242TIP3 H1 2300 2.763 5.311 3.701 0.3488 0.1328 -3.4205 15242TIP3 H2 2301 2.848 5.210 3.776 -0.2885 2.9174 1.4228 15243TIP3 OH2 2302 3.440 7.105 1.544 -0.6270 -0.2150 -0.6400 15243TIP3 H1 2303 3.526 7.119 1.585 -0.1715 -0.7827 -1.3735 15243TIP3 H2 2304 3.417 7.189 1.506 -0.9189 0.2438 0.5055 15244TIP3 OH2 2305 9.318 10.416 11.233 -0.0853 0.4342 0.1306 15244TIP3 H1 2306 9.394 10.398 11.178 -1.5228 -0.7006 -1.6243 15244TIP3 H2 2307 9.328 10.507 11.259 1.4577 0.5410 -0.7087 15245TIP3 OH2 2308 8.217 11.061 10.230 0.1514 0.2754 0.4225 15245TIP3 H1 2309 8.197 11.031 10.318 -2.3714 -1.0679 -0.4924 15245TIP3 H2 2310 8.259 11.146 10.242 0.9599 -0.3954 2.9042 15246TIP3 OH2 2311 0.653 11.479 9.945 -0.6788 -0.7726 0.0567 15246TIP3 H1 2312 0.685 11.562 9.980 1.4162 -1.2041 -0.6474 15246TIP3 H2 2313 0.561 11.495 9.925 -0.8130 0.7744 1.6959 15247TIP3 OH2 2314 3.925 3.575 0.866 0.2912 0.0399 0.3460 15247TIP3 H1 2315 3.944 3.619 0.783 -2.0175 -1.4271 -1.0752 15247TIP3 H2 2316 3.830 3.565 0.866 0.4425 -2.1010 2.0904 15248TIP3 OH2 2317 11.014 9.413 8.857 0.2939 -0.1586 0.4200 15248TIP3 H1 2318 10.951 9.359 8.809 0.0979 -1.9271 2.4922 15248TIP3 H2 2319 11.057 9.466 8.790 0.4713 -2.8858 -1.8098 15249TIP3 OH2 2320 2.698 0.261 3.744 -0.0322 -0.1412 -0.1267 15249TIP3 H1 2321 2.603 0.269 3.752 -0.2401 -1.3819 -1.0855 15249TIP3 H2 2322 2.726 0.219 3.824 -0.0409 1.7268 0.9236 15250TIP3 OH2 2323 0.228 6.562 4.345 -0.1485 -0.4181 -0.5376 15250TIP3 H1 2324 0.250 6.655 4.354 1.2100 -0.8134 0.4990 15250TIP3 H2 2325 0.299 6.516 4.390 -1.5641 -1.8985 0.2766 15251TIP3 OH2 2326 7.812 9.945 2.915 -0.7397 -0.0356 0.4080 15251TIP3 H1 2327 7.849 10.021 2.960 -2.0801 0.7891 0.1740 15251TIP3 H2 2328 7.885 9.884 2.906 0.3200 1.1445 0.7765 15252TIP3 OH2 2329 0.353 8.622 12.778 0.3919 -0.0084 0.2101 15252TIP3 H1 2330 0.362 8.660 12.865 -0.1678 0.2376 0.1631 15252TIP3 H2 2331 0.382 8.691 12.718 1.3841 -0.4004 0.2292 15253TIP3 OH2 2332 7.794 5.194 2.474 -0.0466 0.3745 -0.0649 15253TIP3 H1 2333 7.761 5.138 2.404 -0.6632 0.2081 0.3501 15253TIP3 H2 2334 7.882 5.219 2.446 -0.4028 0.5596 -1.0387 15254TIP3 OH2 2335 10.063 0.442 1.151 0.5519 0.2679 -0.2289 15254TIP3 H1 2336 10.107 0.527 1.148 0.3871 0.3395 -0.6251 15254TIP3 H2 2337 10.104 0.397 1.225 0.8687 0.5655 -0.2202 15255TIP3 OH2 2338 8.841 10.739 8.506 0.3004 -0.4296 0.1571 15255TIP3 H1 2339 8.865 10.829 8.487 -2.4383 0.2093 -0.6634 15255TIP3 H2 2340 8.907 10.687 8.460 1.9496 1.0895 0.6810 15256TIP3 OH2 2341 8.633 3.142 1.155 -0.3900 -0.5980 0.5528 15256TIP3 H1 2342 8.684 3.170 1.080 -0.4181 -0.3694 0.6161 15256TIP3 H2 2343 8.555 3.101 1.118 -0.8314 0.3136 0.4535 15257TIP3 OH2 2344 10.811 1.622 3.803 -0.8256 0.1186 0.7933 15257TIP3 H1 2345 10.750 1.605 3.731 2.3315 0.5658 -2.2478 15257TIP3 H2 2346 10.852 1.537 3.821 0.1288 0.4682 0.3120 15258TIP3 OH2 2347 11.013 5.991 11.017 -0.2826 0.0118 -0.6780 15258TIP3 H1 2348 10.949 6.043 10.969 -1.0858 0.7742 1.1300 15258TIP3 H2 2349 11.098 6.027 10.990 -0.7339 0.7085 -1.2034 15259TIP3 OH2 2350 7.584 2.447 10.180 -0.2600 0.2713 0.2045 15259TIP3 H1 2351 7.604 2.361 10.144 0.6810 0.4330 0.3081 15259TIP3 H2 2352 7.537 2.429 10.262 0.1946 -0.1501 0.3763 15260TIP3 OH2 2353 10.535 7.622 3.920 0.2263 0.1670 -0.9276 15260TIP3 H1 2354 10.530 7.534 3.959 -0.1880 0.5241 -0.1689 15260TIP3 H2 2355 10.444 7.650 3.913 0.4247 1.2160 0.3968 15261TIP3 OH2 2356 7.398 5.214 9.870 -0.2340 -0.4830 -0.0559 15261TIP3 H1 2357 7.445 5.226 9.952 0.4550 -0.6231 -0.4245 15261TIP3 H2 2358 7.327 5.277 9.874 -0.5507 -0.8681 0.8944 15262TIP3 OH2 2359 11.362 9.348 4.377 0.0613 0.5784 0.4166 15262TIP3 H1 2360 11.364 9.295 4.298 -1.0186 1.8403 -0.5080 15262TIP3 H2 2361 11.445 9.396 4.376 0.5326 -0.2102 0.6533 15263TIP3 OH2 2362 4.188 10.921 1.349 -0.4143 0.0924 -0.0645 15263TIP3 H1 2363 4.266 10.882 1.387 -0.1779 -1.4798 -1.9454 15263TIP3 H2 2364 4.116 10.869 1.384 -0.5115 0.7679 0.7478 15264TIP3 OH2 2365 1.601 8.498 2.412 -0.1358 -0.2761 0.1345 15264TIP3 H1 2366 1.591 8.455 2.497 -0.0839 -0.0399 0.2618 15264TIP3 H2 2367 1.607 8.426 2.349 -0.6591 -0.4509 0.2729 15265TIP3 OH2 2368 4.314 0.910 5.002 -0.5166 -0.2221 -0.2700 15265TIP3 H1 2369 4.321 0.836 5.061 1.8910 -0.1211 -0.3452 15265TIP3 H2 2370 4.402 0.923 4.967 -1.2171 1.6002 -1.5927 15266TIP3 OH2 2371 3.183 4.882 9.574 -0.1965 0.2131 0.2220 15266TIP3 H1 2372 3.127 4.946 9.618 0.3927 0.8011 0.1387 15266TIP3 H2 2373 3.254 4.934 9.537 -0.7594 -0.2287 -1.6110 15267TIP3 OH2 2374 2.377 6.681 1.954 0.1654 0.3109 -0.3703 15267TIP3 H1 2375 2.300 6.687 1.897 -1.2131 1.3518 1.5081 15267TIP3 H2 2376 2.358 6.608 2.012 0.7940 0.3081 -0.1665 15268TIP3 OH2 2377 7.703 1.174 11.319 0.3232 -0.3802 -0.5729 15268TIP3 H1 2378 7.785 1.150 11.275 -0.1712 -1.2326 -1.0521 15268TIP3 H2 2379 7.639 1.181 11.249 0.1746 1.2310 -0.3144 15269TIP3 OH2 2380 10.868 4.507 11.473 -0.1252 -1.0745 -0.1835 15269TIP3 H1 2381 10.961 4.484 11.465 0.0577 -1.0003 1.3186 15269TIP3 H2 2382 10.858 4.529 11.566 -1.6786 -1.2030 -0.3047 15270TIP3 OH2 2383 2.254 4.007 2.230 0.8494 -0.3659 -0.2348 15270TIP3 H1 2384 2.192 3.934 2.231 2.2643 -1.6124 -0.4710 15270TIP3 H2 2385 2.201 4.083 2.208 -0.6892 -1.2975 0.1142 15271TIP3 OH2 2386 0.187 8.858 11.529 -0.0153 -0.0593 0.3606 15271TIP3 H1 2387 0.257 8.796 11.513 0.6709 0.2858 1.8356 15271TIP3 H2 2388 0.133 8.816 11.596 0.5017 0.9255 1.4292 15272TIP3 OH2 2389 9.261 7.616 10.524 0.1854 0.4790 -0.0959 15272TIP3 H1 2390 9.262 7.521 10.541 2.2946 -0.2554 -3.2687 15272TIP3 H2 2391 9.326 7.652 10.584 -0.5421 -0.0573 1.0510 15273TIP3 OH2 2392 3.135 9.504 10.467 -0.0612 0.5435 0.0137 15273TIP3 H1 2393 3.093 9.480 10.384 -0.9840 2.1807 -0.0289 15273TIP3 H2 2394 3.206 9.563 10.442 -1.4341 2.4695 0.4427 15274TIP3 OH2 2395 3.401 6.032 3.692 0.1151 0.1559 -0.1404 15274TIP3 H1 2396 3.405 6.023 3.597 0.4062 1.9716 -0.3266 15274TIP3 H2 2397 3.468 6.096 3.714 -2.8256 3.2238 0.7435 15275TIP3 OH2 2398 3.969 9.222 3.867 0.1257 -0.1490 0.1440 15275TIP3 H1 2399 4.006 9.283 3.931 0.6221 0.2591 -0.5225 15275TIP3 H2 2400 4.040 9.206 3.805 -0.5465 -0.0329 -0.6698 15276TIP3 OH2 2401 3.487 7.613 0.939 -0.0151 0.6085 -0.1727 15276TIP3 H1 2402 3.454 7.530 0.905 0.9557 0.4998 -0.8655 15276TIP3 H2 2403 3.467 7.609 1.033 -2.0393 0.5959 -0.5458 15277TIP3 OH2 2404 5.249 0.661 9.964 -0.2440 0.0089 -0.4670 15277TIP3 H1 2405 5.198 0.680 9.885 -0.8471 -1.2142 -0.3942 15277TIP3 H2 2406 5.189 0.612 10.020 0.3692 0.3599 0.5062 15278TIP3 OH2 2407 1.199 10.443 2.447 0.3293 -0.7325 -0.4331 15278TIP3 H1 2408 1.169 10.528 2.414 -0.4818 -0.5813 0.6740 15278TIP3 H2 2409 1.292 10.441 2.426 1.2522 2.0001 2.6199 15279TIP3 OH2 2410 1.248 2.788 2.697 0.1048 0.5314 -0.1001 15279TIP3 H1 2411 1.210 2.818 2.780 0.9007 0.0729 0.4429 15279TIP3 H2 2412 1.269 2.869 2.650 -0.5401 0.7933 0.0480 15280TIP3 OH2 2413 9.782 6.068 11.608 -0.1316 -0.2885 -0.1865 15280TIP3 H1 2414 9.740 5.993 11.567 0.4822 -0.3540 -0.7047 15280TIP3 H2 2415 9.766 6.141 11.548 0.0859 -0.2082 -0.1483 15281TIP3 OH2 2416 3.369 10.007 8.239 -0.0736 0.3255 0.6879 15281TIP3 H1 2417 3.364 10.101 8.258 0.9366 0.4808 0.2552 15281TIP3 H2 2418 3.288 9.988 8.190 0.5544 1.3803 -0.8509 15282TIP3 OH2 2419 6.117 11.446 2.986 0.0240 0.3062 -0.3905 15282TIP3 H1 2420 6.130 11.383 3.057 -0.7387 -0.0042 -0.5154 15282TIP3 H2 2421 6.023 11.444 2.969 -0.0915 1.8636 -0.0508 15283TIP3 OH2 2422 11.412 4.354 12.533 -0.2661 -0.6413 -0.5615 15283TIP3 H1 2423 11.422 4.334 12.440 -1.3502 -0.0965 -0.8086 15283TIP3 H2 2424 11.338 4.415 12.537 0.8800 0.7499 0.4881 15284TIP3 OH2 2425 0.018 6.135 8.368 -0.0879 0.5408 0.5920 15284TIP3 H1 2426 -0.070 6.115 8.337 -1.2281 1.8402 2.7415 15284TIP3 H2 2427 0.074 6.071 8.325 -1.7723 0.8360 -2.2932 15285TIP3 OH2 2428 9.619 4.955 10.723 0.4776 0.1438 -0.4837 15285TIP3 H1 2429 9.687 4.960 10.790 1.1063 1.2346 -1.1752 15285TIP3 H2 2430 9.548 4.905 10.765 1.2588 -0.0810 0.6228 15286TIP3 OH2 2431 6.721 5.986 11.417 0.1795 0.5774 -0.2567 15286TIP3 H1 2432 6.645 6.031 11.453 -1.1789 -2.5189 1.0674 15286TIP3 H2 2433 6.686 5.911 11.370 2.3698 0.0719 -1.2382 15287TIP3 OH2 2434 4.599 0.994 8.235 -0.0172 0.2094 0.3492 15287TIP3 H1 2435 4.504 1.003 8.232 -0.0549 1.3246 2.5446 15287TIP3 H2 2436 4.629 1.024 8.149 -1.5885 0.7233 -0.0475 15288TIP3 OH2 2437 3.322 8.928 9.531 0.3496 0.2224 0.5557 15288TIP3 H1 2438 3.355 8.947 9.443 -0.5185 -0.0148 0.1740 15288TIP3 H2 2439 3.227 8.930 9.522 0.2509 0.3650 1.5301 15289TIP3 OH2 2440 8.954 4.271 9.450 0.6499 -1.0339 0.0010 15289TIP3 H1 2441 8.964 4.339 9.383 0.7704 -0.1463 0.8911 15289TIP3 H2 2442 8.983 4.191 9.407 0.3765 -0.5490 -1.1222 15290TIP3 OH2 2443 7.946 7.713 11.342 -0.3179 -0.0756 0.3956 15290TIP3 H1 2444 7.948 7.717 11.437 0.4287 -1.0082 0.4304 15290TIP3 H2 2445 8.028 7.754 11.314 -0.9581 1.0604 0.0980 15291TIP3 OH2 2446 11.779 9.552 3.261 0.4478 0.1289 -0.4015 15291TIP3 H1 2447 11.807 9.462 3.248 2.2529 0.6012 -0.0567 15291TIP3 H2 2448 11.799 9.571 3.353 -0.6596 0.6552 -0.2457 15292TIP3 OH2 2449 8.242 10.590 11.361 0.0734 0.3590 -0.3511 15292TIP3 H1 2450 8.218 10.498 11.348 1.7418 -0.4481 1.7176 15292TIP3 H2 2451 8.311 10.605 11.297 0.9831 -0.3796 0.4319 15293TIP3 OH2 2452 6.462 2.933 8.763 -0.0545 -0.1005 0.3945 15293TIP3 H1 2453 6.526 2.876 8.805 0.1120 0.4131 0.8449 15293TIP3 H2 2454 6.387 2.933 8.823 -0.1530 -0.0384 0.2731 15294TIP3 OH2 2455 5.878 10.560 3.409 0.1864 0.1837 0.0230 15294TIP3 H1 2456 5.936 10.589 3.338 1.5821 -0.6266 0.7815 15294TIP3 H2 2457 5.895 10.466 3.417 -0.6345 0.0896 0.8185 15295TIP3 OH2 2458 8.974 0.864 2.685 -0.4131 -0.0643 0.1249 15295TIP3 H1 2459 8.937 0.927 2.746 -0.4213 0.8132 -0.7659 15295TIP3 H2 2460 8.938 0.888 2.600 0.7812 -0.3176 -0.4811 15296TIP3 OH2 2461 8.962 2.467 8.622 0.0834 0.0307 -0.5214 15296TIP3 H1 2462 8.964 2.514 8.539 -0.9463 0.5679 -0.2703 15296TIP3 H2 2463 9.030 2.508 8.675 1.6034 -1.1528 -1.5090 15297TIP3 OH2 2464 8.938 6.073 10.065 -0.2072 -0.0864 -0.2721 15297TIP3 H1 2465 8.957 6.000 10.125 -0.5373 0.2483 0.2520 15297TIP3 H2 2466 8.925 6.032 9.980 -2.3045 -0.8676 0.3636 15298TIP3 OH2 2467 10.750 7.004 8.531 0.4838 0.3214 0.4332 15298TIP3 H1 2468 10.662 6.969 8.518 0.3612 -0.1524 2.1826 15298TIP3 H2 2469 10.808 6.933 8.506 0.3705 0.5537 -0.5083 15299TIP3 OH2 2470 4.439 5.971 1.172 -0.0466 0.0370 -0.2245 15299TIP3 H1 2471 4.516 5.986 1.117 -0.4684 1.7278 -0.4309 15299TIP3 H2 2472 4.371 6.027 1.134 -0.9252 -0.2391 0.8644 15300TIP3 OH2 2473 1.213 7.018 4.214 -0.2650 0.1906 -0.1857 15300TIP3 H1 2474 1.126 7.036 4.181 -1.4935 0.9775 3.0669 15300TIP3 H2 2475 1.248 7.104 4.238 1.8072 -0.0169 -2.1831 15301TIP3 OH2 2476 1.784 4.906 3.264 -0.1052 0.1520 0.0348 15301TIP3 H1 2477 1.708 4.857 3.294 -0.3100 0.9207 0.8488 15301TIP3 H2 2478 1.856 4.873 3.318 0.1068 -0.4336 -0.5951 15302TIP3 OH2 2479 5.478 0.627 9.064 0.0135 0.3871 0.1180 15302TIP3 H1 2480 5.386 0.655 9.055 -0.4499 -1.2646 -0.5924 15302TIP3 H2 2481 5.473 0.544 9.111 0.9895 -0.5624 -1.3793 15303TIP3 OH2 2482 6.203 0.338 9.408 -0.2434 0.6269 0.4421 15303TIP3 H1 2483 6.215 0.394 9.332 -1.0266 0.7058 0.3643 15303TIP3 H2 2484 6.291 0.306 9.428 -0.3093 -1.9206 -2.4415 15304TIP3 OH2 2485 8.950 5.481 5.099 0.1169 0.1671 0.7568 15304TIP3 H1 2486 8.988 5.433 5.173 0.0132 -1.3072 -0.1176 15304TIP3 H2 2487 8.855 5.476 5.115 0.1284 2.7707 2.2703 15305TIP3 OH2 2488 2.906 6.849 9.434 0.3329 0.2808 -0.0150 15305TIP3 H1 2489 2.823 6.867 9.390 0.2134 -1.4529 -0.5389 15305TIP3 H2 2490 2.882 6.811 9.519 0.5687 -0.7428 -0.3918 15306TIP3 OH2 2491 4.296 2.173 8.574 0.0764 0.6115 0.2621 15306TIP3 H1 2492 4.339 2.242 8.523 1.8919 -0.0635 0.7817 15306TIP3 H2 2493 4.284 2.101 8.511 -1.3117 1.1714 -0.1431 15307TIP3 OH2 2494 4.915 7.329 4.110 0.2450 0.7127 0.4510 15307TIP3 H1 2495 4.926 7.411 4.061 -0.1102 0.5779 0.1399 15307TIP3 H2 2496 4.939 7.352 4.200 -0.5705 1.3546 0.5149 15308TIP3 OH2 2497 10.705 5.258 0.929 0.0308 1.0767 0.0396 15308TIP3 H1 2498 10.623 5.209 0.927 0.1495 0.8953 -0.3879 15308TIP3 H2 2499 10.770 5.195 0.962 0.4755 0.4868 -1.8260 15309TIP3 OH2 2500 0.814 3.019 12.898 -0.6686 -0.1546 0.4852 15309TIP3 H1 2501 0.732 2.977 12.875 -0.3710 0.1466 -1.2293 15309TIP3 H2 2502 0.823 3.092 12.836 2.6319 -2.3671 -2.0017 15310TIP3 OH2 2503 4.110 5.827 11.125 0.0983 0.0357 0.6438 15310TIP3 H1 2504 4.182 5.856 11.181 2.5237 -1.6431 -1.3784 15310TIP3 H2 2505 4.063 5.762 11.179 0.5828 0.5432 1.7151 15311TIP3 OH2 2506 10.643 0.657 3.221 0.1680 0.1224 0.1250 15311TIP3 H1 2507 10.604 0.699 3.298 -0.4372 2.0160 -1.1520 15311TIP3 H2 2508 10.591 0.578 3.208 -1.1247 0.8986 0.3980 15312TIP3 OH2 2509 0.294 8.045 1.754 -0.0423 -0.2795 0.3835 15312TIP3 H1 2510 0.362 8.054 1.687 -0.7982 -0.6189 -0.4480 15312TIP3 H2 2511 0.224 7.996 1.710 -0.0919 -1.4886 1.7594 15313TIP3 OH2 2512 5.043 2.367 13.003 0.5735 0.0478 -0.1146 15313TIP3 H1 2513 4.963 2.345 12.957 0.5743 0.6254 -0.3991 15313TIP3 H2 2514 5.113 2.343 12.943 0.6332 -0.7386 0.2538 15314TIP3 OH2 2515 4.465 9.639 12.011 -0.4604 -0.1086 -0.1704 15314TIP3 H1 2516 4.403 9.568 12.027 -0.9426 -0.0553 -1.6551 15314TIP3 H2 2517 4.492 9.628 11.920 1.8728 -0.2269 0.4605 15315TIP3 OH2 2518 9.327 0.201 3.774 -0.0766 -0.7030 -0.6338 15315TIP3 H1 2519 9.342 0.289 3.737 1.8098 -0.8120 -0.2453 15315TIP3 H2 2520 9.265 0.215 3.845 -0.6138 0.1511 -1.2530 15316TIP3 OH2 2521 0.736 3.713 8.981 0.1544 -0.1877 0.0831 15316TIP3 H1 2522 0.712 3.634 9.030 2.1770 -1.4226 -0.8141 15316TIP3 H2 2523 0.749 3.780 9.049 -0.4558 -0.9198 0.9532 15317TIP3 OH2 2524 7.958 8.084 4.001 -0.0764 -0.1753 0.3782 15317TIP3 H1 2525 7.909 8.024 3.946 -0.9012 1.0712 -0.2782 15317TIP3 H2 2526 7.904 8.095 4.080 0.4470 -0.8848 0.8481 15318TIP3 OH2 2527 2.728 3.778 3.605 -0.0898 -0.7868 -0.2441 15318TIP3 H1 2528 2.743 3.870 3.584 2.6759 -1.3105 -0.9826 15318TIP3 H2 2529 2.642 3.757 3.568 -1.0522 1.5896 0.4674 15319TIP3 OH2 2530 9.228 10.841 2.640 0.4223 0.2189 0.4102 15319TIP3 H1 2531 9.277 10.804 2.713 0.5596 -0.3946 0.0171 15319TIP3 H2 2532 9.294 10.889 2.589 1.1864 -2.5192 -1.4038 15320TIP3 OH2 2533 0.053 3.165 10.528 0.1494 0.2934 0.2029 15320TIP3 H1 2534 0.094 3.079 10.519 -0.3687 0.1832 -1.4054 15320TIP3 H2 2535 0.061 3.205 10.441 -0.3986 1.5104 0.6881 15321TIP3 OH2 2536 0.822 8.222 0.210 0.3060 0.0554 -0.5659 15321TIP3 H1 2537 0.802 8.312 0.235 2.1114 0.4202 -0.3097 15321TIP3 H2 2538 0.745 8.192 0.162 -0.0694 1.9682 -1.2124 15322TIP3 OH2 2539 10.850 7.884 1.686 -0.2462 -0.3530 -0.0539 15322TIP3 H1 2540 10.869 7.790 1.689 -0.9162 -0.4716 0.8349 15322TIP3 H2 2541 10.785 7.893 1.617 -1.2204 -0.7563 0.7797 15323TIP3 OH2 2542 7.331 3.665 10.183 -0.6049 -0.2242 0.3547 15323TIP3 H1 2543 7.353 3.649 10.091 -0.5851 0.7480 0.1761 15323TIP3 H2 2544 7.388 3.607 10.232 0.5317 0.4044 -0.1906 15324TIP3 OH2 2545 8.512 8.685 4.028 0.5775 -0.1333 -1.3412 15324TIP3 H1 2546 8.437 8.638 4.064 1.1912 -0.6972 -0.7924 15324TIP3 H2 2547 8.565 8.618 3.986 1.8442 -0.0883 0.1023 15325TIP3 OH2 2548 7.476 4.728 11.625 -0.7858 -0.0736 -0.1790 15325TIP3 H1 2549 7.535 4.697 11.556 -0.4417 -0.8580 0.4483 15325TIP3 H2 2550 7.511 4.689 11.705 -0.5531 1.6393 0.6121 15326TIP3 OH2 2551 3.197 1.252 11.097 -0.4000 -0.6835 -0.2623 15326TIP3 H1 2552 3.182 1.298 11.015 -1.0249 -0.3143 0.0505 15326TIP3 H2 2553 3.277 1.290 11.132 -0.8002 0.0325 -0.1059 15327TIP3 OH2 2554 10.804 6.440 4.455 -0.4530 0.1335 0.7440 15327TIP3 H1 2555 10.849 6.456 4.539 -0.7848 0.5668 0.8439 15327TIP3 H2 2556 10.844 6.360 4.422 -1.5806 -1.0872 2.1821 15328TIP3 OH2 2557 6.364 11.725 9.067 0.3283 -0.1253 0.0159 15328TIP3 H1 2558 6.379 11.665 9.140 -0.2404 -0.4849 -0.1629 15328TIP3 H2 2559 6.432 11.704 9.004 0.4486 -0.2292 0.1795 15329TIP3 OH2 2560 11.095 10.889 9.599 -0.4857 0.6981 0.4697 15329TIP3 H1 2561 11.078 10.976 9.564 0.3386 1.1149 1.0513 15329TIP3 H2 2562 11.170 10.857 9.549 -1.0114 0.1673 0.0122 15330TIP3 OH2 2563 7.304 8.419 1.987 -0.7785 0.1278 -0.0377 15330TIP3 H1 2564 7.330 8.412 1.895 0.1367 -0.5535 0.2608 15330TIP3 H2 2565 7.269 8.332 2.008 -0.7272 0.2003 0.3417 15331TIP3 OH2 2566 6.632 4.285 12.679 -0.3428 -0.0335 -0.0072 15331TIP3 H1 2567 6.695 4.311 12.746 -0.7177 0.9328 -0.0102 15331TIP3 H2 2568 6.684 4.238 12.614 0.1612 -0.2910 0.5702 15332TIP3 OH2 2569 7.660 2.932 0.742 -0.4385 -0.5043 -0.1963 15332TIP3 H1 2570 7.587 2.894 0.693 -0.6664 -0.1356 -0.1421 15332TIP3 H2 2571 7.687 3.008 0.690 -0.6782 -0.1152 0.2424 15333TIP3 OH2 2572 7.010 11.777 3.605 0.0869 -0.0140 0.1095 15333TIP3 H1 2573 7.068 11.772 3.529 -1.0488 -1.0840 -0.7269 15333TIP3 H2 2574 6.959 11.856 3.590 -0.7335 -0.6749 -0.7232 15334TIP3 OH2 2575 5.321 8.139 4.184 0.4293 -0.4094 0.1453 15334TIP3 H1 2576 5.327 8.142 4.279 2.0212 -0.9887 0.0866 15334TIP3 H2 2577 5.241 8.089 4.167 -0.1201 0.0936 1.1521 15335TIP3 OH2 2578 2.721 5.438 2.432 0.3485 0.0353 -0.5235 15335TIP3 H1 2579 2.665 5.498 2.384 -0.2679 -1.2379 -1.4537 15335TIP3 H2 2580 2.713 5.465 2.524 0.8651 1.9532 -1.0045 15336TIP3 OH2 2581 11.687 5.108 10.712 -0.1939 -0.5902 0.3097 15336TIP3 H1 2582 11.626 5.121 10.639 0.7457 0.6764 -0.2802 15336TIP3 H2 2583 11.639 5.140 10.789 -1.2574 -2.0899 0.3361 15337TIP3 OH2 2584 0.350 10.111 2.262 0.1047 0.3482 0.1691 15337TIP3 H1 2585 0.285 10.167 2.221 -0.2783 -1.6966 -2.2040 15337TIP3 H2 2586 0.299 10.050 2.315 0.2817 0.1996 0.1687 15338TIP3 OH2 2587 9.596 5.473 3.386 0.2488 -0.2370 -0.2778 15338TIP3 H1 2588 9.684 5.510 3.397 -0.0213 0.1135 0.8615 15338TIP3 H2 2589 9.592 5.402 3.449 -1.0620 1.2463 1.4337 15339TIP3 OH2 2590 0.183 3.619 11.806 0.4884 -0.1904 -0.1533 15339TIP3 H1 2591 0.169 3.541 11.860 -1.2241 -0.1384 -0.4660 15339TIP3 H2 2592 0.225 3.586 11.726 0.1523 -0.7312 -0.1109 15340TIP3 OH2 2593 9.339 5.601 3.514 0.0847 0.1101 -0.2495 15340TIP3 H1 2594 9.379 5.634 3.594 1.6115 1.7652 -1.5998 15340TIP3 H2 2595 9.413 5.583 3.455 -0.8396 -3.1801 -0.6226 15341TIP3 OH2 2596 2.326 7.423 10.984 -0.6598 1.3348 0.2769 15341TIP3 H1 2597 2.420 7.439 10.971 -0.2811 0.2486 1.5173 15341TIP3 H2 2598 2.296 7.393 10.898 0.1542 1.5429 -0.0978 15342TIP3 OH2 2599 8.369 8.013 3.672 -0.0524 -0.4395 -0.1384 15342TIP3 H1 2600 8.419 7.932 3.666 -0.4284 -0.6292 -0.9237 15342TIP3 H2 2601 8.423 8.078 3.627 1.3189 0.3323 2.4382 15343TIP3 OH2 2602 10.240 9.385 11.763 -0.3439 -0.3344 0.3077 15343TIP3 H1 2603 10.258 9.439 11.840 -0.1359 -1.0065 0.7443 15343TIP3 H2 2604 10.154 9.414 11.733 0.3076 1.1229 -0.2471 15344TIP3 OH2 2605 0.308 2.182 3.561 -0.0942 -0.3701 0.0475 15344TIP3 H1 2606 0.234 2.202 3.504 -1.3211 -1.5128 1.1350 15344TIP3 H2 2607 0.356 2.264 3.569 -1.0094 0.2949 -1.0293 15345TIP3 OH2 2608 10.030 11.169 8.874 -0.4039 0.0927 -0.1442 15345TIP3 H1 2609 9.937 11.190 8.877 -0.1857 1.1072 -0.0911 15345TIP3 H2 2610 10.062 11.215 8.797 0.1116 -0.0249 -0.0031 15346TIP3 OH2 2611 0.239 6.938 2.894 0.0496 -0.1217 0.1964 15346TIP3 H1 2612 0.207 6.848 2.882 -0.1624 -0.3754 2.1963 15346TIP3 H2 2613 0.210 6.985 2.816 -2.2250 -1.1691 0.3381 15347TIP3 OH2 2614 2.757 6.020 1.910 0.1336 -0.0493 0.0206 15347TIP3 H1 2615 2.813 6.004 1.834 -1.8405 1.5527 -1.8975 15347TIP3 H2 2616 2.733 6.112 1.903 -0.1063 0.1752 2.6697 15348TIP3 OH2 2617 9.300 5.011 0.081 -0.2864 0.0331 0.0951 15348TIP3 H1 2618 9.311 5.087 0.024 -0.6366 1.0724 1.3445 15348TIP3 H2 2619 9.324 4.936 0.027 0.4562 1.0672 -1.0610 15349TIP3 OH2 2620 0.365 9.945 10.247 0.1047 0.1788 -0.1603 15349TIP3 H1 2621 0.276 9.943 10.212 0.2897 -0.5161 -0.6188 15349TIP3 H2 2622 0.379 10.037 10.270 0.5459 1.1160 -3.5035 15350TIP3 OH2 2623 7.665 2.125 3.500 -0.6746 -0.0805 0.2398 15350TIP3 H1 2624 7.579 2.092 3.475 0.0410 -0.4684 -1.9818 15350TIP3 H2 2625 7.718 2.047 3.512 0.2719 0.0977 -2.1605 15351TIP3 OH2 2626 10.256 8.074 11.425 -0.3431 0.2980 -0.1407 15351TIP3 H1 2627 10.194 8.015 11.382 -1.1192 1.1105 -0.1368 15351TIP3 H2 2628 10.239 8.062 11.519 1.1095 -1.2078 -0.0151 15352TIP3 OH2 2629 1.700 1.857 2.576 -0.3919 -0.6945 -0.0595 15352TIP3 H1 2630 1.719 1.865 2.669 -2.1096 -1.3799 0.3838 15352TIP3 H2 2631 1.688 1.763 2.562 -2.9787 -0.3777 -0.3352 15353TIP3 OH2 2632 10.692 3.866 2.403 -0.3051 0.0492 -0.3851 15353TIP3 H1 2633 10.609 3.883 2.358 -0.9559 -1.1532 0.2870 15353TIP3 H2 2634 10.748 3.941 2.381 -1.0524 0.1659 -2.0593 15354TIP3 OH2 2635 0.336 9.334 2.336 0.2921 1.0687 -0.4934 15354TIP3 H1 2636 0.347 9.282 2.415 -0.7657 1.6574 0.0492 15354TIP3 H2 2637 0.324 9.269 2.266 0.4656 0.5705 -0.0675 15355TIP3 OH2 2638 4.084 2.527 1.891 -0.4435 0.7397 0.3640 15355TIP3 H1 2639 3.997 2.492 1.874 -0.6085 1.4431 -0.2885 15355TIP3 H2 2640 4.121 2.544 1.804 0.7912 -0.6068 0.5982 15356TIP3 OH2 2641 2.236 9.292 2.018 -0.5998 0.0115 0.3902 15356TIP3 H1 2642 2.204 9.206 2.045 -1.1235 -0.4615 -1.5815 15356TIP3 H2 2643 2.326 9.296 2.053 -0.3565 -1.5859 0.0301 15357TIP3 OH2 2644 0.500 11.771 11.748 -0.4885 0.5403 0.1392 15357TIP3 H1 2645 0.566 11.799 11.684 -0.2066 1.0792 0.6571 15357TIP3 H2 2646 0.416 11.796 11.709 -0.6334 -2.1929 -1.6033 15358TIP3 OH2 2647 9.498 1.629 2.245 -0.5609 0.0398 0.1567 15358TIP3 H1 2648 9.553 1.661 2.316 -0.2204 -0.7856 0.2795 15358TIP3 H2 2649 9.411 1.618 2.284 -0.0533 -1.7782 0.8463 15359TIP3 OH2 2650 0.356 5.283 2.666 0.5966 0.1287 0.4677 15359TIP3 H1 2651 0.293 5.327 2.609 2.7905 2.2837 -0.4737 15359TIP3 H2 2652 0.344 5.190 2.648 -0.0287 0.6414 -2.2151 15360TIP3 OH2 2653 2.043 3.244 9.316 -0.3177 -0.0870 -0.0455 15360TIP3 H1 2654 2.117 3.251 9.255 -0.4326 -0.1250 -0.1914 15360TIP3 H2 2655 1.980 3.188 9.270 0.0297 -0.9861 0.5457 15361TIP3 OH2 2656 9.460 4.116 9.333 -0.7117 -0.3157 -0.1240 15361TIP3 H1 2657 9.377 4.074 9.309 -0.1360 -1.2898 -0.4661 15361TIP3 H2 2658 9.506 4.049 9.384 0.6758 -0.5051 -1.5601 15362TIP3 OH2 2659 11.449 6.947 2.632 -0.5216 -0.0748 0.8079 15362TIP3 H1 2660 11.506 6.887 2.585 0.3495 0.1829 1.4971 15362TIP3 H2 2661 11.509 7.000 2.685 -0.8278 3.6649 -2.1203 15363TIP3 OH2 2662 8.947 4.475 11.902 0.4430 0.0231 0.0159 15363TIP3 H1 2663 9.025 4.515 11.940 0.0609 1.2074 -0.4133 15363TIP3 H2 2664 8.943 4.508 11.813 -0.1119 -0.6643 -0.2271 15364TIP3 OH2 2665 6.747 2.198 3.726 0.7093 -0.7522 -0.0343 15364TIP3 H1 2666 6.749 2.199 3.630 1.3715 -1.0150 -0.0289 15364TIP3 H2 2667 6.812 2.132 3.751 -0.4257 -1.6802 0.5733 15365TIP3 OH2 2668 2.709 3.752 4.052 -0.2942 0.2145 0.5076 15365TIP3 H1 2669 2.785 3.768 4.108 -2.0230 0.4998 2.8806 15365TIP3 H2 2670 2.666 3.676 4.090 -0.6981 -0.5760 -1.4150 15366TIP3 OH2 2671 0.087 11.375 12.736 -0.4348 0.3864 -0.0578 15366TIP3 H1 2672 0.171 11.331 12.744 -1.1900 -0.8267 2.3243 15366TIP3 H2 2673 0.083 11.404 12.645 1.8213 -0.9668 -0.6684 15367TIP3 OH2 2674 10.127 3.802 11.891 0.5712 0.0898 -0.5731 15367TIP3 H1 2675 10.103 3.892 11.915 1.6930 0.6706 -1.5629 15367TIP3 H2 2676 10.198 3.779 11.951 0.8182 0.1616 -0.8338 15368TIP3 OH2 2677 5.721 8.835 0.071 -0.5253 0.0945 -0.0115 15368TIP3 H1 2678 5.707 8.894 0.145 -1.9364 -1.8470 1.3743 15368TIP3 H2 2679 5.671 8.875 -0.001 -2.1266 0.2243 1.1103 15369TIP3 OH2 2680 2.756 10.144 3.923 0.1085 -0.2411 0.4668 15369TIP3 H1 2681 2.701 10.160 3.999 -0.0199 -1.1995 0.5863 15369TIP3 H2 2682 2.695 10.134 3.850 0.0178 -2.3471 0.7776 15370TIP3 OH2 2683 3.521 1.149 2.506 0.6035 0.6350 -0.3607 15370TIP3 H1 2684 3.616 1.153 2.521 0.7733 -1.3249 -0.7581 15370TIP3 H2 2685 3.488 1.097 2.579 -0.4218 2.6069 0.6511 15371TIP3 OH2 2686 9.364 6.311 0.399 -0.3264 -0.1909 0.0156 15371TIP3 H1 2687 9.302 6.346 0.335 1.4149 1.5852 -0.7890 15371TIP3 H2 2688 9.403 6.235 0.354 -2.4224 -1.8735 0.8597 15372TIP3 OH2 2689 10.146 3.961 11.474 0.1695 0.2117 0.0323 15372TIP3 H1 2690 10.074 4.003 11.521 0.9737 0.5675 0.9681 15372TIP3 H2 2691 10.219 4.022 11.481 1.2583 -1.1454 1.1075 15373TIP3 OH2 2692 4.462 4.279 12.440 0.4478 -0.1224 -0.3175 15373TIP3 H1 2693 4.415 4.308 12.362 -0.2853 1.5029 0.6767 15373TIP3 H2 2694 4.529 4.346 12.453 1.1487 -0.8595 -0.0438 15374TIP3 OH2 2695 7.726 7.548 8.547 0.3246 0.0465 -0.0248 15374TIP3 H1 2696 7.800 7.606 8.528 0.5070 -0.0252 0.4482 15374TIP3 H2 2697 7.706 7.505 8.463 -1.2634 2.4117 -0.9557 15375TIP3 OH2 2698 8.001 3.909 9.042 -0.1228 -0.2853 0.2613 15375TIP3 H1 2699 7.978 3.959 8.964 0.2946 0.5382 0.6571 15375TIP3 H2 2700 7.921 3.862 9.064 -0.5604 0.2971 -0.0538 15376TIP3 OH2 2701 0.958 11.369 9.831 0.5329 0.0704 -0.4731 15376TIP3 H1 2702 1.030 11.383 9.770 1.3258 0.0251 0.4134 15376TIP3 H2 2703 0.921 11.457 9.845 -0.0665 -0.0051 -1.4761 15377TIP3 OH2 2704 2.225 6.733 10.085 0.0544 0.2724 0.2525 15377TIP3 H1 2705 2.205 6.644 10.113 -0.9994 0.2248 -0.5978 15377TIP3 H2 2706 2.291 6.723 10.017 -0.1416 0.1281 0.0813 15378TIP3 OH2 2707 11.152 7.694 4.237 0.1356 -0.5346 -0.4752 15378TIP3 H1 2708 11.212 7.768 4.249 -0.9651 0.1343 1.2065 15378TIP3 H2 2709 11.082 7.729 4.181 -0.1318 -0.4442 -0.0880 15379TIP3 OH2 2710 11.208 3.348 8.244 -0.0280 0.0241 0.2486 15379TIP3 H1 2711 11.216 3.375 8.153 -0.4464 0.1665 0.2519 15379TIP3 H2 2712 11.289 3.301 8.262 -0.5287 -1.2255 -0.6120 15380TIP3 OH2 2713 8.355 7.236 9.470 -0.7272 0.4636 0.1915 15380TIP3 H1 2714 8.343 7.142 9.486 0.6703 0.5211 1.9275 15380TIP3 H2 2715 8.381 7.271 9.555 0.1903 2.1809 -0.7494 15381TIP3 OH2 2716 7.469 0.764 2.882 0.4120 -0.3320 -0.2391 15381TIP3 H1 2717 7.556 0.724 2.876 0.4542 -0.2742 0.0008 15381TIP3 H2 2718 7.425 0.735 2.802 0.5003 -0.7205 -0.1526 15382TIP3 OH2 2719 0.541 9.746 3.190 -0.7597 -0.1112 -0.1514 15382TIP3 H1 2720 0.454 9.748 3.229 -0.2340 -0.1996 1.0781 15382TIP3 H2 2721 0.601 9.739 3.265 0.2350 -1.7073 -1.0416 15383TIP3 OH2 2722 11.450 10.218 11.403 0.3495 0.2138 -0.3368 15383TIP3 H1 2723 11.501 10.191 11.326 2.9224 -1.7213 1.8595 15383TIP3 H2 2724 11.402 10.140 11.428 0.0098 0.6416 0.3699 15384TIP3 OH2 2725 3.085 4.010 2.956 0.5011 0.2906 0.0395 15384TIP3 H1 2726 3.089 4.105 2.964 3.5178 0.3516 -0.9445 15384TIP3 H2 2727 3.175 3.984 2.934 -0.6795 -2.5817 -1.9928 15385TIP3 OH2 2728 8.088 6.015 11.151 0.6956 0.5102 0.4938 15385TIP3 H1 2729 8.156 5.954 11.178 1.7680 1.4267 -0.0370 15385TIP3 H2 2730 8.006 5.968 11.165 1.4223 -0.5662 1.2919 15386TIP3 OH2 2731 8.837 9.745 0.983 -0.2863 0.0070 -0.2067 15386TIP3 H1 2732 8.743 9.726 0.986 -1.0674 3.3833 1.7884 15386TIP3 H2 2733 8.849 9.799 0.905 0.4250 -1.8787 -1.4683 15387TIP3 OH2 2734 2.051 5.346 10.106 -0.4560 -0.0708 -0.2229 15387TIP3 H1 2735 1.999 5.276 10.146 -0.8234 0.2834 -0.0758 15387TIP3 H2 2736 2.110 5.376 10.175 -0.6064 0.0680 -0.1556 15388TIP3 OH2 2737 4.406 0.557 1.999 -0.1182 0.0828 0.4490 15388TIP3 H1 2738 4.398 0.527 1.909 0.1034 -1.1369 0.8151 15388TIP3 H2 2739 4.436 0.648 1.992 -0.5987 0.1703 -0.6959 15389TIP3 OH2 2740 0.352 11.160 8.809 0.1216 -0.6682 0.3613 15389TIP3 H1 2741 0.301 11.140 8.730 -2.8607 -0.9453 2.2307 15389TIP3 H2 2742 0.308 11.235 8.849 1.2673 -0.8159 2.0071 15390TIP3 OH2 2743 6.666 10.042 0.855 -0.8304 0.1392 0.5795 15390TIP3 H1 2744 6.593 9.982 0.842 0.5285 -1.2090 -1.2598 15390TIP3 H2 2745 6.725 10.026 0.781 1.3022 1.2255 1.9300 15391TIP3 OH2 2746 0.487 8.319 2.983 0.5243 -0.0015 0.0189 15391TIP3 H1 2747 0.523 8.346 3.068 -0.2173 1.8885 -0.2253 15391TIP3 H2 2748 0.403 8.364 2.976 0.9182 0.5309 -2.0492 15392TIP3 OH2 2749 3.010 8.860 3.546 0.2392 0.1459 0.2932 15392TIP3 H1 2750 2.923 8.835 3.515 0.9797 -0.5013 -1.3760 15392TIP3 H2 2751 3.005 8.955 3.558 -0.4047 0.2814 -0.8710 15393TIP3 OH2 2752 6.172 10.346 4.183 0.4050 0.1962 0.0897 15393TIP3 H1 2753 6.250 10.370 4.233 2.2342 -0.8872 -2.0241 15393TIP3 H2 2754 6.151 10.258 4.213 0.1310 0.4023 0.5031 15394TIP3 OH2 2755 9.670 7.326 1.697 0.2450 0.4403 -0.1462 15394TIP3 H1 2756 9.591 7.316 1.751 0.8798 2.1370 1.1980 15394TIP3 H2 2757 9.737 7.275 1.743 0.1711 -0.2758 -0.8075 15395TIP3 OH2 2758 7.719 5.885 11.982 0.0485 -0.2224 -0.7550 15395TIP3 H1 2759 7.652 5.899 11.915 -1.0529 -1.5004 0.0278 15395TIP3 H2 2760 7.742 5.792 11.975 0.1636 -0.3014 0.3918 15396TIP3 OH2 2761 8.673 7.194 3.147 0.4203 0.3656 -0.1608 15396TIP3 H1 2762 8.749 7.208 3.089 -0.5603 2.4826 -1.0442 15396TIP3 H2 2763 8.613 7.264 3.124 -0.7758 0.2130 2.2580 15397TIP3 OH2 2764 11.237 1.046 11.898 0.3017 0.1556 -0.3241 15397TIP3 H1 2765 11.195 1.072 11.815 -2.5602 0.6874 1.1624 15397TIP3 H2 2766 11.247 0.951 11.891 0.1679 0.2032 -1.3277 15398TIP3 OH2 2767 6.631 10.500 1.581 -0.2185 0.6321 -0.5883 15398TIP3 H1 2768 6.615 10.483 1.674 1.0750 -0.0004 -0.4739 15398TIP3 H2 2769 6.676 10.422 1.549 1.1491 1.6635 -1.2720 15399TIP3 OH2 2770 8.173 4.332 2.754 -0.6767 0.4797 -0.0009 15399TIP3 H1 2771 8.120 4.297 2.684 -0.3819 -1.0888 0.5168 15399TIP3 H2 2772 8.116 4.331 2.831 -0.5419 0.7784 0.1067 15400TIP3 OH2 2773 8.909 9.809 10.342 -0.3874 0.1210 -0.0547 15400TIP3 H1 2774 8.901 9.845 10.431 -0.0674 0.1893 -0.0522 15400TIP3 H2 2775 8.973 9.739 10.351 0.2595 0.6552 -0.3849 15401TIP3 OH2 2776 0.900 1.328 4.259 0.1894 0.0693 -0.2745 15401TIP3 H1 2777 0.872 1.388 4.328 -0.6579 -0.5785 -0.0394 15401TIP3 H2 2778 0.958 1.266 4.302 1.2631 0.8298 -0.5664 15402TIP3 OH2 2779 1.112 8.039 0.849 0.4788 0.1947 -0.1750 15402TIP3 H1 2780 1.053 7.963 0.848 -1.1586 1.4253 -0.4426 15402TIP3 H2 2781 1.061 8.110 0.811 1.6895 1.6635 0.8287 15403TIP3 OH2 2782 2.640 2.505 2.846 0.3820 -0.4777 -0.3149 15403TIP3 H1 2783 2.629 2.412 2.867 2.0627 -0.8980 -1.0977 15403TIP3 H2 2784 2.713 2.534 2.900 -1.1433 0.8752 1.1422 15404TIP3 OH2 2785 4.713 1.264 8.675 0.0729 -0.2477 0.1609 15404TIP3 H1 2786 4.712 1.221 8.761 -0.4857 -0.1563 0.2043 15404TIP3 H2 2787 4.622 1.293 8.662 0.6208 1.7946 0.5630 15405TIP3 OH2 2788 6.897 1.160 11.547 0.0669 0.0328 -0.0458 15405TIP3 H1 2789 6.970 1.217 11.570 -1.5795 2.1523 0.2616 15405TIP3 H2 2790 6.904 1.085 11.607 1.3121 0.7361 0.7241 15406TIP3 OH2 2791 10.700 2.357 3.789 -0.7040 -0.4161 -0.0829 15406TIP3 H1 2792 10.685 2.404 3.707 2.3348 0.7400 -0.1250 15406TIP3 H2 2793 10.717 2.426 3.853 -0.4240 -1.3716 0.9059 15407TIP3 OH2 2794 5.699 1.818 9.791 0.1556 0.2093 -0.4747 15407TIP3 H1 2795 5.690 1.900 9.840 1.3311 -0.0223 0.1576 15407TIP3 H2 2796 5.766 1.769 9.838 -0.3632 -1.0319 -0.9748 15408TIP3 OH2 2797 0.544 8.401 1.497 0.5866 -0.5600 -0.5276 15408TIP3 H1 2798 0.554 8.318 1.451 1.4703 -0.2718 -0.8720 15408TIP3 H2 2799 0.560 8.468 1.430 -0.7442 -0.0850 -0.4109 15409TIP3 OH2 2800 6.628 7.852 3.116 -0.1738 -0.7083 0.3987 15409TIP3 H1 2801 6.559 7.860 3.050 1.0256 0.1681 -0.7929 15409TIP3 H2 2802 6.695 7.799 3.074 -0.6066 -2.6669 2.0094 15410TIP3 OH2 2803 1.522 7.275 0.426 0.2311 0.7686 0.2020 15410TIP3 H1 2804 1.462 7.232 0.365 0.1478 1.8933 -0.5382 15410TIP3 H2 2805 1.464 7.325 0.484 0.2376 -1.0494 1.8716 15411TIP3 OH2 2806 0.735 2.028 0.957 0.0780 -0.0324 0.3558 15411TIP3 H1 2807 0.675 2.034 0.883 -0.8899 0.3967 1.1486 15411TIP3 H2 2808 0.685 2.063 1.031 0.3394 -2.1636 1.6162 15412TIP3 OH2 2809 1.121 1.798 12.100 -0.4523 -0.3728 -0.3587 15412TIP3 H1 2810 1.031 1.769 12.115 -1.3362 2.4854 0.4683 15412TIP3 H2 2811 1.171 1.756 12.170 -1.5330 -0.3135 0.4826 15413TIP3 OH2 2812 5.268 5.997 4.304 0.4225 0.2606 -0.2127 15413TIP3 H1 2813 5.309 6.080 4.329 -1.7312 1.1953 0.4221 15413TIP3 H2 2814 5.216 5.972 4.381 -0.2730 -0.8264 -1.0076 15414TIP3 OH2 2815 6.155 11.569 1.400 -0.2892 -0.3572 0.3136 15414TIP3 H1 2816 6.118 11.581 1.487 1.2030 1.6066 0.7546 15414TIP3 H2 2817 6.232 11.514 1.414 -0.1621 -0.2075 0.2127 15415TIP3 OH2 2818 0.083 4.909 0.961 0.4624 0.0584 -0.0002 15415TIP3 H1 2819 0.014 4.975 0.967 0.3165 -0.0612 -0.3396 15415TIP3 H2 2820 0.081 4.865 1.045 1.0159 0.9300 0.4899 15416TIP3 OH2 2821 11.867 3.519 11.627 0.0263 0.0474 0.4808 15416TIP3 H1 2822 11.850 3.594 11.571 3.1630 0.0411 -0.6457 15416TIP3 H2 2823 11.878 3.556 11.715 -1.2867 0.4759 0.4943 15417TIP3 OH2 2824 5.910 6.699 9.236 -0.3567 -0.2141 -0.0386 15417TIP3 H1 2825 5.851 6.767 9.204 0.0755 -0.4665 -1.4554 15417TIP3 H2 2826 5.920 6.639 9.162 -0.4013 -1.6136 1.0303 15418TIP3 OH2 2827 2.736 8.924 8.194 -0.3506 0.5126 0.3099 15418TIP3 H1 2828 2.787 8.951 8.118 0.2186 0.3767 0.6361 15418TIP3 H2 2829 2.721 9.005 8.243 -0.8634 0.6273 -0.0258 15419TIP3 OH2 2830 3.824 0.840 11.556 -0.1002 -0.6264 -0.3220 15419TIP3 H1 2831 3.814 0.875 11.468 1.1124 0.8591 0.0908 15419TIP3 H2 2832 3.882 0.765 11.545 2.5619 1.3276 -0.4896 15420TIP3 OH2 2833 3.625 5.270 11.706 1.0444 0.0170 -0.0304 15420TIP3 H1 2834 3.601 5.363 11.714 0.8246 0.1308 -1.5989 15420TIP3 H2 2835 3.720 5.270 11.704 1.1487 0.7362 -4.0015 15421TIP3 OH2 2836 0.485 4.230 8.847 -0.2362 -0.4644 -0.8151 15421TIP3 H1 2837 0.505 4.140 8.873 -2.1499 -0.5114 0.6670 15421TIP3 H2 2838 0.453 4.223 8.757 1.5484 -0.9540 -1.4634 15422TIP3 OH2 2839 0.328 0.608 10.019 0.3935 -0.0615 0.0525 15422TIP3 H1 2840 0.259 0.673 10.029 0.5866 -0.0217 1.2161 15422TIP3 H2 2841 0.347 0.607 9.925 -1.1710 -0.0702 -0.2885 15423TIP3 OH2 2842 9.724 3.769 4.402 -0.4160 0.4171 -0.1094 15423TIP3 H1 2843 9.743 3.847 4.349 -1.8573 0.4059 -0.6982 15423TIP3 H2 2844 9.767 3.698 4.355 -1.0098 0.5317 -0.8663 15424TIP3 OH2 2845 2.694 1.495 10.157 -0.2439 -0.0671 -0.2905 15424TIP3 H1 2846 2.757 1.512 10.227 -1.1389 3.1878 -0.1150 15424TIP3 H2 2847 2.743 1.515 10.077 -0.3958 0.2292 -0.3096 15425TIP3 OH2 2848 11.038 8.132 10.247 -0.7241 0.5837 0.2306 15425TIP3 H1 2849 11.104 8.121 10.179 -0.6641 0.9182 0.2318 15425TIP3 H2 2850 11.081 8.100 10.327 -2.5397 -5.1887 -0.6209 15426TIP3 OH2 2851 9.479 3.093 3.673 -0.2071 0.2127 -0.6517 15426TIP3 H1 2852 9.451 3.127 3.758 0.0902 0.4931 -0.6659 15426TIP3 H2 2853 9.489 3.170 3.618 0.2083 0.0799 -0.7619 15427TIP3 OH2 2854 4.401 9.554 0.801 0.7997 0.2341 -0.1791 15427TIP3 H1 2855 4.472 9.559 0.865 1.5174 0.8945 -0.9981 15427TIP3 H2 2856 4.443 9.571 0.717 -0.1077 -0.6825 -0.8499 15428TIP3 OH2 2857 1.494 5.743 1.542 -0.3079 0.0289 -0.0207 15428TIP3 H1 2858 1.498 5.829 1.583 -0.2816 0.3452 -0.6699 15428TIP3 H2 2859 1.585 5.720 1.524 -0.3797 0.3785 -0.8754 15429TIP3 OH2 2860 9.737 8.776 4.499 0.3179 -0.0028 0.1416 15429TIP3 H1 2861 9.764 8.767 4.591 0.7535 -1.1944 -0.0921 15429TIP3 H2 2862 9.818 8.791 4.451 0.0933 0.5935 -0.0711 15430TIP3 OH2 2863 5.059 3.280 2.683 0.2717 -0.1208 -0.4191 15430TIP3 H1 2864 4.996 3.307 2.749 -1.2442 2.0456 -2.5912 15430TIP3 H2 2865 5.017 3.206 2.639 0.0273 0.1772 -0.6953 15431TIP3 OH2 2866 4.249 2.497 7.715 -0.4583 -0.1356 -0.1441 15431TIP3 H1 2867 4.344 2.495 7.713 -0.4800 -1.3418 -1.9261 15431TIP3 H2 2868 4.226 2.586 7.688 0.1292 0.5672 1.5368 15432TIP3 OH2 2869 5.911 1.682 9.907 0.2887 -0.2151 -0.1120 15432TIP3 H1 2870 5.980 1.619 9.886 -0.5343 -1.1981 0.0585 15432TIP3 H2 2871 5.887 1.661 9.997 -1.8917 -1.5261 -0.9271 15433TIP3 OH2 2872 3.721 9.076 0.060 -0.4889 -0.1892 -0.7908 15433TIP3 H1 2873 3.799 9.121 0.091 1.1267 -3.3612 0.1311 15433TIP3 H2 2874 3.684 9.134 -0.007 2.4957 1.5416 -1.0749 15434TIP3 OH2 2875 0.551 6.761 8.585 -0.6792 -0.5567 0.1298 15434TIP3 H1 2876 0.638 6.734 8.616 -0.0657 0.1895 -0.8666 15434TIP3 H2 2877 0.563 6.774 8.491 -2.0219 -0.9923 -0.1118 15435TIP3 OH2 2878 3.996 9.497 9.423 0.3995 0.5656 -0.0591 15435TIP3 H1 2879 4.027 9.436 9.356 -0.8913 0.1159 -0.2724 15435TIP3 H2 2880 4.026 9.459 9.506 1.1660 0.6123 -0.3084 15436TIP3 OH2 2881 3.922 10.353 9.812 -0.0004 -0.1020 -0.2805 15436TIP3 H1 2882 3.832 10.321 9.806 -0.5440 1.3720 -0.4402 15436TIP3 H2 2883 3.938 10.363 9.906 -0.6247 1.2281 -0.2939 15437TIP3 OH2 2884 9.227 1.991 9.690 -0.2093 -0.1801 0.4348 15437TIP3 H1 2885 9.307 2.040 9.673 -0.6210 0.5479 0.5308 15437TIP3 H2 2886 9.235 1.912 9.637 0.8785 -0.4510 0.9920 15438TIP3 OH2 2887 6.535 1.489 4.332 -0.2014 -0.3917 0.5531 15438TIP3 H1 2888 6.538 1.558 4.267 1.0809 -2.0978 -1.3221 15438TIP3 H2 2889 6.625 1.484 4.365 -0.2160 -1.3150 0.4711 15439TIP3 OH2 2890 7.972 9.762 12.847 0.1145 0.0897 -0.2556 15439TIP3 H1 2891 7.940 9.705 12.918 0.7009 0.3556 0.2390 15439TIP3 H2 2892 7.962 9.710 12.768 0.4139 -0.6158 0.1616 15440TIP3 OH2 2893 5.223 10.626 1.928 -0.2667 -0.4659 0.0213 15440TIP3 H1 2894 5.159 10.693 1.950 0.6390 0.5838 -0.4345 15440TIP3 H2 2895 5.292 10.636 1.994 0.0471 -0.6865 -0.2698 15441TIP3 OH2 2896 7.318 6.485 8.348 0.4312 0.0897 -0.1687 15441TIP3 H1 2897 7.330 6.482 8.253 1.9676 0.9349 -0.0391 15441TIP3 H2 2898 7.388 6.430 8.382 -0.0637 -0.1408 0.4913 15442TIP3 OH2 2899 4.550 8.921 11.705 0.3015 0.1940 0.4382 15442TIP3 H1 2900 4.506 8.891 11.625 1.1803 -0.3070 0.1292 15442TIP3 H2 2901 4.629 8.867 11.710 0.5007 0.5620 1.3878 15443TIP3 OH2 2902 9.569 5.931 0.479 -0.4829 -0.2445 0.2831 15443TIP3 H1 2903 9.573 5.915 0.574 0.0121 1.6503 0.6228 15443TIP3 H2 2904 9.481 5.905 0.454 -0.4681 -1.2266 1.1552 15444TIP3 OH2 2905 4.846 8.905 1.186 -0.3990 0.6426 -0.1750 15444TIP3 H1 2906 4.915 8.868 1.130 1.0841 -0.9426 2.4967 15444TIP3 H2 2907 4.765 8.887 1.139 0.8596 1.7345 -2.9889 15445TIP3 OH2 2908 2.647 4.722 3.711 0.3825 0.5240 0.3892 15445TIP3 H1 2909 2.646 4.817 3.725 0.2774 0.7695 -1.1586 15445TIP3 H2 2910 2.580 4.707 3.645 1.8031 -0.3608 -0.9028 15446TIP3 OH2 2911 1.172 0.330 0.562 0.4459 -0.4615 -0.1567 15446TIP3 H1 2912 1.256 0.349 0.604 0.1817 -0.2789 0.3032 15446TIP3 H2 2913 1.148 0.243 0.595 -0.3387 0.1824 1.0491 15447TIP3 OH2 2914 10.736 10.208 9.606 0.7002 -0.2779 1.3156 15447TIP3 H1 2915 10.745 10.287 9.553 -1.9119 -0.9562 -0.2883 15447TIP3 H2 2916 10.644 10.183 9.598 1.2560 -3.0842 2.3669 15448TIP3 OH2 2917 10.933 8.826 4.879 0.0278 -0.8662 0.3003 15448TIP3 H1 2918 10.874 8.775 4.935 -1.9177 -0.5571 -1.3396 15448TIP3 H2 2919 10.929 8.782 4.794 -1.2207 1.5565 -0.9969 15449TIP3 OH2 2920 3.478 9.939 9.915 0.0639 0.1120 0.4866 15449TIP3 H1 2921 3.430 9.990 9.850 2.2746 0.4901 -0.9866 15449TIP3 H2 2922 3.435 9.853 9.916 -1.0544 0.6485 -0.2102 15450TIP3 OH2 2923 2.679 10.860 4.405 0.4433 -0.1621 0.2574 15450TIP3 H1 2924 2.625 10.914 4.463 -0.8280 -0.7123 -0.3740 15450TIP3 H2 2925 2.702 10.918 4.332 -2.9972 -0.9944 -1.7043 15451TIP3 OH2 2926 2.866 4.990 11.798 0.4708 -0.0611 -0.1429 15451TIP3 H1 2927 2.884 5.079 11.829 -0.3709 0.0137 0.1819 15451TIP3 H2 2928 2.813 4.951 11.867 -0.3711 -0.3308 -0.9180 15452TIP3 OH2 2929 2.709 2.862 9.103 0.0188 -0.2338 -0.0444 15452TIP3 H1 2930 2.788 2.819 9.072 -0.4065 -1.0983 0.0557 15452TIP3 H2 2931 2.648 2.857 9.030 0.2676 1.0576 -0.3772 15453TIP3 OH2 2932 6.538 2.172 10.830 -0.1618 0.1835 0.3152 15453TIP3 H1 2933 6.476 2.236 10.864 0.2359 0.9603 -0.3987 15453TIP3 H2 2934 6.574 2.213 10.752 1.0115 -0.3876 0.5407 15454TIP3 OH2 2935 9.618 9.033 9.743 -0.1492 -0.0240 -0.3548 15454TIP3 H1 2936 9.546 8.971 9.744 -0.4589 0.3238 -0.7140 15454TIP3 H2 2937 9.644 9.043 9.834 -1.4865 0.9174 -0.0500 15455TIP3 OH2 2938 3.073 4.245 9.104 0.8394 -0.3934 -0.2778 15455TIP3 H1 2939 3.124 4.188 9.162 0.8785 -0.0241 0.0581 15455TIP3 H2 2940 2.991 4.259 9.152 -0.2211 -2.1738 -1.4473 15456TIP3 OH2 2941 10.254 3.745 1.270 -0.2634 -0.3531 0.2512 15456TIP3 H1 2942 10.334 3.693 1.281 1.3868 1.8674 -0.3534 15456TIP3 H2 2943 10.247 3.758 1.175 -1.5098 -0.7017 0.2759 15457TIP3 OH2 2944 2.947 10.568 10.698 -0.0980 -0.2652 -0.0186 15457TIP3 H1 2945 2.948 10.627 10.623 -0.0474 0.7426 0.7501 15457TIP3 H2 2946 2.854 10.565 10.725 -0.3265 -1.6054 -0.8475 15458TIP3 OH2 2947 0.056 6.056 10.322 0.6945 0.2002 0.0427 15458TIP3 H1 2948 0.065 6.149 10.340 -0.1876 0.2620 0.1976 15458TIP3 H2 2949 0.077 6.013 10.404 0.6601 0.2838 0.0953 15459TIP3 OH2 2950 10.440 1.504 1.936 -0.0327 -0.0223 -0.2733 15459TIP3 H1 2951 10.425 1.595 1.911 -0.0858 0.1559 0.4055 15459TIP3 H2 2952 10.528 1.485 1.903 0.0041 0.2918 -0.3613 15460TIP3 OH2 2953 0.863 6.759 12.772 -0.2891 0.0878 -0.3442 15460TIP3 H1 2954 0.773 6.734 12.793 -0.9884 4.2108 2.8441 15460TIP3 H2 2955 0.911 6.748 12.854 1.0070 1.9297 -0.7922 15461TIP3 OH2 2956 8.614 6.590 10.374 0.2843 -0.3460 -0.2467 15461TIP3 H1 2957 8.622 6.543 10.457 1.3266 -0.7851 -0.5795 15461TIP3 H2 2958 8.643 6.527 10.308 -0.7476 -0.0826 -0.9884 15462TIP3 OH2 2959 3.755 10.948 3.694 0.1200 -0.6104 0.4292 15462TIP3 H1 2960 3.785 10.864 3.728 0.6385 -0.6728 -0.1616 15462TIP3 H2 2961 3.749 10.935 3.600 0.0404 -0.0375 0.3485 15463TIP3 OH2 2962 2.566 5.681 9.075 -0.5743 -0.1383 0.6438 15463TIP3 H1 2963 2.632 5.654 9.138 1.2086 0.8427 -0.6957 15463TIP3 H2 2964 2.533 5.764 9.109 -0.5076 -0.2166 0.9015 15464TIP3 OH2 2965 6.140 0.512 10.130 -0.2615 0.2480 0.4999 15464TIP3 H1 2966 6.165 0.590 10.180 0.2854 0.8802 -0.7269 15464TIP3 H2 2967 6.055 0.533 10.093 0.0262 0.4031 -0.0907 15465TIP3 OH2 2968 4.094 6.825 4.364 0.2854 0.2802 -0.1285 15465TIP3 H1 2969 4.070 6.818 4.457 0.1437 -0.2211 -0.1965 15465TIP3 H2 2970 4.045 6.900 4.332 -1.2555 -0.7377 -0.2743 15466TIP3 OH2 2971 1.775 7.916 10.996 -0.2287 0.1078 -0.3674 15466TIP3 H1 2972 1.815 7.850 10.938 -0.3904 -0.3132 -0.0083 15466TIP3 H2 2973 1.703 7.869 11.038 -0.1380 0.4260 0.1420 15467TIP3 OH2 2974 1.476 4.308 0.868 0.5903 -0.0239 -0.0521 15467TIP3 H1 2975 1.417 4.371 0.828 1.4003 1.7251 1.3509 15467TIP3 H2 2976 1.458 4.225 0.824 0.2616 1.4068 -2.7597 15468TIP3 OH2 2977 10.612 9.014 0.733 -0.0349 0.1572 0.1780 15468TIP3 H1 2978 10.573 8.934 0.697 0.5670 -1.5711 3.0015 15468TIP3 H2 2979 10.542 9.079 0.729 -1.8109 -1.5730 1.0434 15469TIP3 OH2 2980 5.249 4.652 12.354 -0.0858 0.2505 -0.4669 15469TIP3 H1 2981 5.201 4.728 12.387 -0.8875 -0.7915 0.8590 15469TIP3 H2 2982 5.341 4.670 12.376 -0.2820 0.8004 -0.0924 15470TIP3 OH2 2983 4.712 4.697 4.284 -0.3200 0.1241 0.3555 15470TIP3 H1 2984 4.674 4.660 4.364 -0.9026 -0.3391 -0.1268 15470TIP3 H2 2985 4.732 4.787 4.306 -0.6389 0.0482 0.9739 15471TIP3 OH2 2986 8.477 1.986 1.348 0.4540 0.5555 0.2464 15471TIP3 H1 2987 8.561 1.989 1.394 -0.0368 -1.9762 1.4692 15471TIP3 H2 2988 8.452 2.078 1.338 2.7357 1.3344 0.9773 15472TIP3 OH2 2989 11.105 11.048 11.292 0.0009 0.6676 -0.0259 15472TIP3 H1 2990 11.018 11.010 11.306 0.3555 0.4883 1.9604 15472TIP3 H2 2991 11.164 10.972 11.286 0.2378 0.8177 0.3397 15473TIP3 OH2 2992 8.118 11.515 0.329 0.3669 0.5615 0.1061 15473TIP3 H1 2993 8.053 11.578 0.299 0.1677 0.9427 1.3086 15473TIP3 H2 2994 8.069 11.452 0.382 -0.0385 -2.4656 -3.4115 15474TIP3 OH2 2995 0.389 4.752 9.889 -0.7374 0.5686 -0.2970 15474TIP3 H1 2996 0.475 4.712 9.902 -1.4503 -0.9300 0.0116 15474TIP3 H2 2997 0.393 4.789 9.800 0.1156 0.2569 -0.4008 15475TIP3 OH2 2998 1.948 5.215 10.660 -0.0074 -0.0286 0.0298 15475TIP3 H1 2999 1.866 5.203 10.708 -0.0979 -0.4299 -0.2209 15475TIP3 H2 3000 2.016 5.202 10.725 -0.1325 -0.3785 0.0906 15476TIP3 OH2 3001 11.211 4.758 10.000 -0.0139 -0.1121 -0.7326 15476TIP3 H1 3002 11.304 4.748 10.023 -0.5101 -0.0204 1.5459 15476TIP3 H2 3003 11.183 4.670 9.978 0.4538 -0.2573 -0.7677 15477TIP3 OH2 3004 10.402 7.597 1.225 -0.3717 0.7819 0.3343 15477TIP3 H1 3005 10.318 7.640 1.235 -0.7470 -0.2420 1.9196 15477TIP3 H2 3006 10.381 7.503 1.225 0.8331 0.4602 1.9655 15478TIP3 OH2 3007 2.169 11.584 11.224 -0.1029 0.1827 0.7135 15478TIP3 H1 3008 2.261 11.573 11.246 0.0969 -1.1873 -0.6657 15478TIP3 H2 3009 2.170 11.640 11.146 -0.4070 -0.0935 0.5072 15479TIP3 OH2 3010 4.449 0.213 3.026 -0.4802 0.2616 -0.1281 15479TIP3 H1 3011 4.439 0.124 3.059 -2.5295 0.6080 0.3077 15479TIP3 H2 3012 4.436 0.206 2.931 2.1334 -0.2393 -0.5458 15480TIP3 OH2 3013 6.353 4.923 1.518 0.1359 -0.1109 0.1567 15480TIP3 H1 3014 6.387 4.833 1.512 0.9002 -0.0466 2.4284 15480TIP3 H2 3015 6.406 4.964 1.586 -1.7976 1.3091 0.9156 15481TIP3 OH2 3016 2.721 6.974 2.199 -0.5143 0.5325 0.2644 15481TIP3 H1 3017 2.635 6.935 2.215 -1.4880 2.5050 0.2046 15481TIP3 H2 3018 2.705 7.040 2.131 1.5542 -0.7115 -1.5446 15482TIP3 OH2 3019 11.775 1.014 11.391 0.3528 -0.0378 0.1529 15482TIP3 H1 3020 11.821 1.097 11.402 2.3704 -0.9165 -1.1701 15482TIP3 H2 3021 11.777 0.974 11.478 -1.0175 1.4227 0.9082 15483TIP3 OH2 3022 6.683 2.797 12.136 -0.0588 -0.0607 0.1832 15483TIP3 H1 3023 6.682 2.719 12.191 0.6086 -0.0670 0.1914 15483TIP3 H2 3024 6.604 2.845 12.161 -0.0626 -0.3448 0.7327 15484TIP3 OH2 3025 10.810 4.070 0.434 0.4641 0.2184 -0.2632 15484TIP3 H1 3026 10.784 3.986 0.471 1.0475 0.3251 0.4128 15484TIP3 H2 3027 10.865 4.047 0.360 1.6659 -0.0181 0.6712 15485TIP3 OH2 3028 1.552 0.659 12.879 0.2295 -0.5176 0.2345 15485TIP3 H1 3029 1.462 0.660 12.910 -0.0420 -1.2193 -0.4858 15485TIP3 H2 3030 1.595 0.592 12.932 0.5007 0.2576 1.0118 15486TIP3 OH2 3031 4.085 8.806 3.682 -0.3082 0.1389 0.6903 15486TIP3 H1 3032 4.105 8.801 3.775 -1.7844 0.2677 1.0435 15486TIP3 H2 3033 4.051 8.719 3.659 -1.1859 0.4954 0.5965 15487TIP3 OH2 3034 10.167 9.360 10.401 0.2670 0.5929 0.1807 15487TIP3 H1 3035 10.228 9.423 10.440 -0.9920 2.3649 -0.5842 15487TIP3 H2 3036 10.103 9.342 10.470 0.8529 -0.1958 0.5319 15488TIP3 OH2 3037 7.601 1.354 7.973 0.5455 -0.2988 -0.6003 15488TIP3 H1 3038 7.629 1.440 7.941 2.2974 0.0348 1.6231 15488TIP3 H2 3039 7.676 1.320 8.020 -1.5275 -1.0713 2.4258 15489TIP3 OH2 3040 0.421 0.410 1.116 0.8364 0.0516 -0.0061 15489TIP3 H1 3041 0.512 0.386 1.100 0.2608 -1.1192 -1.7530 15489TIP3 H2 3042 0.377 0.327 1.133 -0.3113 0.3341 -1.4300 15490TIP3 OH2 3043 11.762 3.327 1.896 0.4281 -0.4942 0.4890 15490TIP3 H1 3044 11.689 3.292 1.845 0.4422 1.0492 -0.6541 15490TIP3 H2 3045 11.816 3.250 1.915 0.3711 -1.1679 -1.7429 15491TIP3 OH2 3046 0.067 1.815 2.509 -0.3396 -0.2268 0.1352 15491TIP3 H1 3047 0.044 1.873 2.437 2.2984 -0.0564 -0.6847 15491TIP3 H2 3048 0.162 1.824 2.517 -0.3825 -1.3424 2.7078 15492TIP3 OH2 3049 3.091 5.613 2.359 0.8787 -0.4342 -0.0992 15492TIP3 H1 3050 3.160 5.679 2.369 1.5653 -1.1362 -0.1387 15492TIP3 H2 3051 3.078 5.605 2.265 1.0742 -0.6426 -0.1080 15493TIP3 OH2 3052 3.668 10.562 3.759 -0.4311 -0.0656 0.0165 15493TIP3 H1 3053 3.736 10.515 3.711 -0.7137 0.7711 -1.2691 15493TIP3 H2 3054 3.635 10.499 3.823 0.4435 -0.9985 -0.4252 15494TIP3 OH2 3055 7.139 9.389 10.011 -0.6513 -0.2100 -0.8813 15494TIP3 H1 3056 7.061 9.353 10.054 0.0411 -1.2321 -0.4573 15494TIP3 H2 3057 7.178 9.315 9.965 0.6519 0.0513 -0.2300 15495TIP3 OH2 3058 4.156 10.078 9.866 -0.2344 1.0420 -0.0150 15495TIP3 H1 3059 4.218 10.097 9.936 -0.5234 3.3993 -0.3136 15495TIP3 H2 3060 4.162 10.153 9.807 -3.2666 1.3191 -0.1360 15496TIP3 OH2 3061 9.233 8.873 13.000 -0.5806 -0.4387 0.2892 15496TIP3 H1 3062 9.279 8.863 12.916 -2.0127 0.3140 -0.6110 15496TIP3 H2 3063 9.219 8.783 13.030 0.6809 -0.7052 0.1729 15497TIP3 OH2 3064 7.256 4.778 3.213 -0.2044 0.3078 0.6549 15497TIP3 H1 3065 7.341 4.736 3.231 -0.2994 -0.8111 -1.2140 15497TIP3 H2 3066 7.217 4.791 3.300 0.4887 -2.1620 1.4256 15498TIP3 OH2 3067 11.046 3.692 1.039 0.1471 0.2409 -0.1477 15498TIP3 H1 3068 11.087 3.606 1.035 0.1611 0.2158 0.4426 15498TIP3 H2 3069 10.988 3.688 1.115 0.7500 1.0020 0.3745 15499TIP3 OH2 3070 6.118 2.293 3.456 -0.5856 0.0202 -0.6392 15499TIP3 H1 3071 6.208 2.274 3.429 -0.8402 -0.2770 -1.3137 15499TIP3 H2 3072 6.113 2.263 3.547 0.7579 2.4917 0.3553 15500TIP3 OH2 3073 11.332 9.920 10.062 0.3707 -0.0612 -0.3942 15500TIP3 H1 3074 11.364 9.862 10.130 1.8052 1.6746 0.5007 15500TIP3 H2 3075 11.409 9.938 10.008 -0.4628 -0.4197 -1.7585 15501TIP3 OH2 3076 0.829 7.484 1.779 0.1396 -0.8573 -0.5211 15501TIP3 H1 3077 0.806 7.527 1.696 0.5188 1.1048 0.3429 15501TIP3 H2 3078 0.922 7.463 1.769 0.5008 0.4815 -0.1682 15502TIP3 OH2 3079 2.640 0.939 2.348 -0.2453 -0.3318 0.4398 15502TIP3 H1 3080 2.653 1.034 2.357 0.8866 -0.3826 -0.4039 15502TIP3 H2 3081 2.700 0.914 2.278 1.1597 -2.0134 2.1318 15503TIP3 OH2 3082 1.991 6.431 0.070 0.2588 -0.7540 0.0425 15503TIP3 H1 3083 1.988 6.429 -0.025 1.1516 0.7126 -0.0443 15503TIP3 H2 3084 2.059 6.496 0.091 2.5768 -3.4271 1.6599 15504TIP3 OH2 3085 7.017 1.828 1.352 0.4385 0.4229 -0.0432 15504TIP3 H1 3086 7.066 1.872 1.421 -0.2365 0.0729 0.6718 15504TIP3 H2 3087 7.043 1.873 1.271 0.6778 1.3176 0.5248 15505TIP3 OH2 3088 9.984 0.561 9.072 0.0807 0.0496 0.4014 15505TIP3 H1 3089 9.963 0.649 9.040 -2.2866 0.4250 2.6852 15505TIP3 H2 3090 9.935 0.502 9.014 2.2795 0.0447 -1.6290 15506TIP3 OH2 3091 3.821 3.728 3.124 0.2244 -0.3923 -0.0132 15506TIP3 H1 3092 3.785 3.752 3.039 0.1897 -1.3367 -0.2839 15506TIP3 H2 3093 3.744 3.707 3.177 0.3097 -1.3625 -0.2564 15507TIP3 OH2 3094 4.644 6.204 1.658 0.7950 -0.7607 0.3066 15507TIP3 H1 3095 4.613 6.124 1.616 -0.1785 -0.2153 -0.0460 15507TIP3 H2 3096 4.603 6.203 1.745 1.9190 -1.3367 0.8495 15508TIP3 OH2 3097 1.958 10.300 2.058 -0.3833 0.4894 0.8250 15508TIP3 H1 3098 2.008 10.252 1.991 -0.6903 1.5503 -0.2101 15508TIP3 H2 3099 1.901 10.234 2.098 -1.0625 0.0342 -0.8055 15509TIP3 OH2 3100 4.683 8.616 11.927 0.1859 -0.5425 0.4091 15509TIP3 H1 3101 4.745 8.571 11.870 1.5025 -0.0705 1.4155 15509TIP3 H2 3102 4.737 8.673 11.981 -1.2540 0.9134 0.4127 15510TIP3 OH2 3103 1.946 10.297 9.675 -0.3903 -0.0777 -0.0277 15510TIP3 H1 3104 2.032 10.329 9.703 -0.0722 -0.7890 -0.1635 15510TIP3 H2 3105 1.944 10.206 9.704 -0.9275 -0.1948 -0.4120 15511TIP3 OH2 3106 7.454 6.282 0.892 -0.7244 -0.3843 0.1469 15511TIP3 H1 3107 7.495 6.270 0.978 0.6935 1.6051 -0.1742 15511TIP3 H2 3108 7.524 6.317 0.837 -1.3824 -2.3272 -2.0886 15512TIP3 OH2 3109 1.522 4.719 3.813 -0.4517 0.0794 -0.2619 15512TIP3 H1 3110 1.456 4.684 3.873 -2.0053 0.4522 -1.6773 15512TIP3 H2 3111 1.499 4.812 3.804 0.3681 0.2537 -0.6725 15513TIP3 OH2 3112 4.775 4.479 7.677 -0.2907 0.1421 0.4068 15513TIP3 H1 3113 4.850 4.423 7.657 0.2953 1.3705 -0.9621 15513TIP3 H2 3114 4.709 4.453 7.613 0.5142 1.9862 -1.2615 15514TIP3 OH2 3115 10.231 11.028 2.976 -0.4111 -0.5352 0.7130 15514TIP3 H1 3116 10.206 11.067 2.893 3.8578 1.7159 0.1671 15514TIP3 H2 3117 10.268 10.943 2.953 -1.2976 -0.9119 0.6536 15515TIP3 OH2 3118 3.651 1.658 0.670 -0.0487 0.1010 -0.5435 15515TIP3 H1 3119 3.737 1.674 0.631 0.1405 -2.2424 -1.2322 15515TIP3 H2 3120 3.671 1.613 0.752 -0.6081 0.9342 0.0670 15516TIP3 OH2 3121 6.804 6.016 10.211 -0.7038 0.0318 0.4225 15516TIP3 H1 3122 6.898 6.007 10.226 -0.1847 1.9196 -1.3234 15516TIP3 H2 3123 6.787 5.966 10.131 -0.7411 1.4527 -0.4792 15517TIP3 OH2 3124 1.119 0.815 1.368 -0.1699 -0.1480 -0.0291 15517TIP3 H1 3125 1.183 0.858 1.311 -0.0314 -0.7967 -0.3747 15517TIP3 H2 3126 1.090 0.884 1.428 -0.4979 0.6196 -1.0353 15518TIP3 OH2 3127 5.734 9.462 4.312 -0.3220 0.3787 -0.1830 15518TIP3 H1 3128 5.774 9.375 4.314 -2.2460 -0.5663 -0.0545 15518TIP3 H2 3129 5.727 9.487 4.404 -0.8719 0.1090 -0.1465 15519TIP3 OH2 3130 3.085 6.481 0.443 0.5658 0.0573 0.1218 15519TIP3 H1 3131 3.056 6.559 0.397 0.7880 0.9851 1.4903 15519TIP3 H2 3132 3.035 6.409 0.404 -0.0094 0.9462 -0.8133 15520TIP3 OH2 3133 10.036 6.266 3.911 -0.6272 -0.9600 0.1955 15520TIP3 H1 3134 9.984 6.299 3.838 0.8056 -0.5061 -0.6725 15520TIP3 H2 3135 9.977 6.207 3.959 -2.0626 -0.0504 -0.4146 15521TIP3 OH2 3136 2.785 10.021 10.285 -0.8671 0.0121 0.5075 15521TIP3 H1 3137 2.808 9.934 10.319 -1.0731 -0.2222 0.0640 15521TIP3 H2 3138 2.815 10.082 10.352 1.9422 -0.1839 -0.4569 15522TIP3 OH2 3139 1.567 5.287 12.984 0.3336 -0.2241 -0.3259 15522TIP3 H1 3140 1.569 5.219 12.917 -0.7391 -0.2083 -0.3926 15522TIP3 H2 3141 1.491 5.342 12.961 0.4260 0.2486 0.4396 15523TIP3 OH2 3142 0.290 2.717 10.665 0.6424 0.1646 0.1825 15523TIP3 H1 3143 0.363 2.734 10.606 0.6390 0.5424 0.2862 15523TIP3 H2 3144 0.248 2.802 10.677 -1.4861 -0.4609 -2.0259 15524TIP3 OH2 3145 5.748 1.457 1.759 -0.3694 0.2408 0.2728 15524TIP3 H1 3146 5.653 1.465 1.746 -0.5041 1.0224 1.5441 15524TIP3 H2 3147 5.766 1.364 1.749 -1.0381 0.2546 -1.3450 15525TIP3 OH2 3148 1.169 4.419 4.109 -0.4266 -0.6242 -0.6177 15525TIP3 H1 3149 1.214 4.337 4.130 0.5767 -0.3516 -1.5936 15525TIP3 H2 3150 1.227 4.487 4.142 -2.3516 -0.2435 2.3584 15526TIP3 OH2 3151 11.691 6.252 0.893 0.4180 -0.1471 0.1991 15526TIP3 H1 3152 11.733 6.296 0.966 1.4053 -1.0216 0.1762 15526TIP3 H2 3153 11.654 6.323 0.840 -0.5451 0.4883 1.6605 15527TIP3 OH2 3154 2.927 7.755 1.957 0.6486 0.0948 -0.0059 15527TIP3 H1 3155 2.906 7.773 2.048 -0.2137 1.4312 -0.4297 15527TIP3 H2 3156 2.843 7.732 1.917 0.5164 2.0719 -0.9906 15528TIP3 OH2 3157 5.919 8.504 9.205 0.1871 -0.5897 -0.2804 15528TIP3 H1 3158 5.902 8.411 9.213 2.5835 -1.0306 0.7307 15528TIP3 H2 3159 5.842 8.540 9.161 -0.8371 -2.9998 -0.5757 15529TIP3 OH2 3160 11.756 4.336 3.452 -0.3271 0.6046 -0.0929 15529TIP3 H1 3161 11.798 4.389 3.519 -0.4730 2.1771 -1.1673 15529TIP3 H2 3162 11.697 4.279 3.500 0.8488 0.4385 1.2186 15530TIP3 OH2 3163 1.565 2.064 12.684 -0.1581 0.5067 0.2926 15530TIP3 H1 3164 1.520 2.088 12.603 -0.5075 0.7766 0.5643 15530TIP3 H2 3165 1.652 2.102 12.676 0.2536 -0.5460 -0.5145 15531TIP3 OH2 3166 5.318 1.693 2.291 -0.0200 -0.4348 0.2488 15531TIP3 H1 3167 5.259 1.651 2.228 -1.2280 -1.7926 2.1460 15531TIP3 H2 3168 5.358 1.619 2.338 1.4821 0.5140 0.5178 15532TIP3 OH2 3169 7.607 9.025 2.963 0.1515 0.1383 0.5544 15532TIP3 H1 3170 7.636 9.088 2.897 0.4977 -0.4017 0.1738 15532TIP3 H2 3171 7.634 9.063 3.047 0.6308 0.3514 0.3091 15533TIP3 OH2 3172 0.598 10.197 11.411 -0.7692 0.1647 -0.5162 15533TIP3 H1 3173 0.575 10.189 11.318 -0.1459 3.5774 -1.0754 15533TIP3 H2 3174 0.531 10.254 11.447 -0.2649 -0.0862 0.8692 15534TIP3 OH2 3175 11.769 0.355 3.834 -0.0511 0.1589 -0.0097 15534TIP3 H1 3176 11.863 0.371 3.839 -0.1459 1.1819 -0.9381 15534TIP3 H2 3177 11.759 0.290 3.765 0.0649 -1.0806 1.1179 15535TIP3 OH2 3178 7.757 3.213 10.295 -0.6444 0.4572 -0.0196 15535TIP3 H1 3179 7.756 3.218 10.199 -2.3916 0.9774 -0.0101 15535TIP3 H2 3180 7.849 3.227 10.319 -0.1466 0.1246 -1.6146 15536TIP3 OH2 3181 9.744 6.571 0.316 0.1651 0.3702 0.5166 15536TIP3 H1 3182 9.685 6.577 0.391 -0.1949 0.6266 0.2185 15536TIP3 H2 3183 9.718 6.491 0.271 0.0259 0.4977 0.3696 15537TIP3 OH2 3184 0.636 11.543 9.098 0.6523 -0.4458 0.1711 15537TIP3 H1 3185 0.561 11.556 9.039 2.4150 -1.7686 -2.5831 15537TIP3 H2 3186 0.649 11.448 9.099 3.4466 -0.1787 -1.1226 15538TIP3 OH2 3187 9.188 4.080 1.015 -0.0993 0.5296 -0.4300 15538TIP3 H1 3188 9.243 4.034 0.951 1.7077 1.2088 0.5766 15538TIP3 H2 3189 9.218 4.171 1.013 -1.1086 0.9041 0.2527 15539TIP3 OH2 3190 8.566 4.703 11.306 0.2519 0.4705 -0.2928 15539TIP3 H1 3191 8.495 4.692 11.243 -1.4316 0.8566 1.4613 15539TIP3 H2 3192 8.645 4.677 11.258 -1.2694 -1.8163 -1.7264 15540TIP3 OH2 3193 0.208 1.387 11.571 0.1434 0.1985 0.6930 15540TIP3 H1 3194 0.207 1.445 11.495 -2.6477 -0.2465 0.2911 15540TIP3 H2 3195 0.257 1.310 11.541 -0.0212 0.4638 -0.3113 15541TIP3 OH2 3196 6.916 0.339 0.184 -0.3587 0.3747 -1.2423 15541TIP3 H1 3197 6.974 0.380 0.121 0.8541 -1.6318 -1.4954 15541TIP3 H2 3198 6.958 0.256 0.206 -1.2665 0.5017 1.4055 15542TIP3 OH2 3199 0.977 3.676 12.623 -0.1856 -0.2147 0.4476 15542TIP3 H1 3200 1.070 3.654 12.625 0.3948 1.8605 -0.5682 15542TIP3 H2 3201 0.975 3.772 12.625 -2.1943 -0.1231 -1.3914 15543TIP3 OH2 3202 4.732 4.147 1.103 0.2348 0.0551 -0.4630 15543TIP3 H1 3203 4.670 4.170 1.172 0.5159 -3.3023 1.0611 15543TIP3 H2 3204 4.740 4.228 1.051 -3.7909 1.2627 0.4170 15544TIP3 OH2 3205 10.469 9.660 1.233 0.0427 -0.3981 0.4135 15544TIP3 H1 3206 10.463 9.732 1.295 1.2727 -0.1603 0.2850 15544TIP3 H2 3207 10.460 9.700 1.147 -0.1985 -0.5218 0.3818 15545TIP3 OH2 3208 9.639 6.515 2.827 0.3954 0.5728 0.2408 15545TIP3 H1 3209 9.695 6.487 2.754 -0.3738 0.2429 -0.2253 15545TIP3 H2 3210 9.612 6.604 2.804 -2.2659 -0.5401 -1.3944 15546TIP3 OH2 3211 3.215 7.389 11.269 0.3486 -0.5551 -0.4409 15546TIP3 H1 3212 3.174 7.465 11.311 -0.0858 -1.0499 0.0619 15546TIP3 H2 3213 3.267 7.348 11.339 1.0456 -0.4009 -0.8564 15547TIP3 OH2 3214 3.406 4.744 3.396 -0.2703 0.2880 -0.2289 15547TIP3 H1 3215 3.434 4.652 3.392 1.7769 0.8946 -1.3307 15547TIP3 H2 3216 3.458 4.782 3.467 -0.2197 0.8602 -0.5678 15548TIP3 OH2 3217 4.699 7.228 9.757 0.0238 0.0495 -0.2544 15548TIP3 H1 3218 4.732 7.175 9.829 -0.5008 -0.5626 -0.4549 15548TIP3 H2 3219 4.774 7.239 9.699 0.6126 1.0659 0.6702 15549TIP3 OH2 3220 7.899 8.294 9.792 0.1453 0.3150 0.0496 15549TIP3 H1 3221 7.914 8.331 9.879 -1.9555 -0.5798 0.8878 15549TIP3 H2 3222 7.805 8.306 9.777 0.5407 0.9126 -2.3577 15550TIP3 OH2 3223 7.785 7.832 0.300 -0.3453 -0.0260 -0.1949 15550TIP3 H1 3224 7.704 7.785 0.317 -0.8844 0.5620 -1.0442 15550TIP3 H2 3225 7.833 7.777 0.238 -0.7423 0.2819 -0.7862 15551TIP3 OH2 3226 1.681 0.151 0.068 -0.1924 0.2216 -0.0728 15551TIP3 H1 3227 1.620 0.126 -0.002 0.4855 3.3441 -1.9923 15551TIP3 H2 3228 1.760 0.180 0.021 1.2715 0.0949 2.1591 15552TIP3 OH2 3229 7.481 6.012 9.910 -0.1465 -0.3381 0.4584 15552TIP3 H1 3230 7.503 6.029 10.001 0.4921 -2.1990 0.6801 15552TIP3 H2 3231 7.387 5.991 9.911 -0.3394 0.4911 0.5393 15553TIP3 OH2 3232 4.527 7.954 10.462 1.1713 0.3924 -0.3792 15553TIP3 H1 3233 4.572 8.033 10.491 1.7301 1.3589 -3.4542 15553TIP3 H2 3234 4.597 7.889 10.451 0.9556 0.0093 0.4452 15554TIP3 OH2 3235 2.335 5.202 9.956 -0.0616 0.3882 -0.0172 15554TIP3 H1 3236 2.374 5.141 9.893 0.4438 1.6751 -0.9887 15554TIP3 H2 3237 2.247 5.217 9.922 0.0497 0.7238 -0.1572 15555TIP3 OH2 3238 8.283 8.668 9.570 0.0616 0.6307 -0.6205 15555TIP3 H1 3239 8.195 8.632 9.582 -0.1872 1.7624 1.3407 15555TIP3 H2 3240 8.339 8.591 9.559 -0.8755 -0.2473 0.4349 15556TIP3 OH2 3241 2.572 11.453 4.500 -0.4655 0.4274 0.1491 15556TIP3 H1 3242 2.605 11.508 4.571 1.4690 -1.7326 1.0727 15556TIP3 H2 3243 2.602 11.364 4.523 -1.9445 -0.7453 -2.1025 15557TIP3 OH2 3244 6.911 0.310 12.904 0.4010 1.1598 -0.1710 15557TIP3 H1 3245 6.887 0.374 12.972 1.2182 0.3837 0.8647 15557TIP3 H2 3246 7.005 0.322 12.892 0.5166 0.3237 -0.1468 15558TIP3 OH2 3247 1.180 6.105 2.711 0.4291 -0.2423 -0.1491 15558TIP3 H1 3248 1.230 6.051 2.773 -0.9217 -1.5040 -0.0930 15558TIP3 H2 3249 1.207 6.073 2.625 3.1591 2.2755 -0.3774 15559TIP3 OH2 3250 8.370 7.571 12.775 0.2296 -0.3839 -0.4621 15559TIP3 H1 3251 8.400 7.662 12.776 0.7504 -0.5065 -2.4223 15559TIP3 H2 3252 8.442 7.522 12.734 -0.7987 -1.3973 -1.1076 15560TIP3 OH2 3253 4.830 0.296 1.405 -0.1329 0.1322 -0.0058 15560TIP3 H1 3254 4.793 0.259 1.324 -0.0664 -1.5386 0.6743 15560TIP3 H2 3255 4.909 0.244 1.420 0.0266 0.6488 0.9659 15561TIP3 OH2 3256 4.626 11.914 2.072 -0.2166 0.2871 0.1537 15561TIP3 H1 3257 4.693 11.855 2.106 1.9213 2.3456 -0.1950 15561TIP3 H2 3258 4.624 11.896 1.978 -0.8619 -0.4125 0.2922 15562TIP3 OH2 3259 9.686 1.126 12.302 0.1861 1.0339 0.0957 15562TIP3 H1 3260 9.686 1.222 12.297 0.1986 1.0033 -0.6391 15562TIP3 H2 3261 9.779 1.103 12.307 0.1398 1.1095 1.6758 15563TIP3 OH2 3262 10.127 1.877 7.816 -0.6778 -0.0435 0.3307 15563TIP3 H1 3263 10.077 1.934 7.758 -1.4873 -2.3765 -1.4328 15563TIP3 H2 3264 10.069 1.804 7.834 1.3469 -1.8788 -0.1277 15564TIP3 OH2 3265 2.290 1.384 4.051 0.2406 0.4177 0.4245 15564TIP3 H1 3266 2.298 1.479 4.048 1.3787 0.3380 0.5575 15564TIP3 H2 3267 2.314 1.361 4.141 -2.4030 0.1812 1.1535 15565TIP3 OH2 3268 9.169 7.760 1.556 -0.1062 0.7275 0.0361 15565TIP3 H1 3269 9.190 7.827 1.621 0.7239 0.0941 0.4389 15565TIP3 H2 3270 9.226 7.780 1.482 -0.6231 1.0928 -0.2692 15566TIP3 OH2 3271 1.847 10.384 3.001 0.1298 0.0072 0.4789 15566TIP3 H1 3272 1.844 10.357 2.910 -0.3349 -1.3910 0.8858 15566TIP3 H2 3273 1.763 10.429 3.015 0.2014 0.2217 0.2285 15567TIP3 OH2 3274 6.308 3.575 1.175 0.5893 0.1047 -0.1758 15567TIP3 H1 3275 6.354 3.647 1.131 -1.0876 2.1593 1.2602 15567TIP3 H2 3276 6.262 3.530 1.104 2.0311 0.0998 -1.1723 15568TIP3 OH2 3277 1.045 7.017 0.855 -0.0000 0.6159 -0.0554 15568TIP3 H1 3278 1.030 7.030 0.761 -1.0127 -1.2985 -0.1954 15568TIP3 H2 3279 0.996 6.938 0.877 -0.0639 1.2071 2.1751 15569TIP3 OH2 3280 9.316 4.050 0.190 -0.2875 0.5856 0.2470 15569TIP3 H1 3281 9.406 4.069 0.216 1.0059 -5.6081 1.6891 15569TIP3 H2 3282 9.320 4.040 0.095 0.0595 1.8693 0.1016 15570TIP3 OH2 3283 3.918 3.163 4.093 -0.1249 0.9707 -0.4694 15570TIP3 H1 3284 3.834 3.174 4.049 -0.6537 -1.5518 -0.2516 15570TIP3 H2 3285 3.982 3.204 4.034 -1.0367 -0.7083 -2.7778 15571TIP3 OH2 3286 8.935 3.909 12.149 0.1757 0.4850 0.2872 15571TIP3 H1 3287 8.968 3.869 12.068 -1.2140 3.1063 -1.7705 15571TIP3 H2 3288 9.008 3.906 12.210 1.1098 -2.1240 -0.8399 15572TIP3 OH2 3289 2.223 11.414 12.061 -0.2308 -0.2931 0.3559 15572TIP3 H1 3290 2.173 11.338 12.091 0.4189 -1.7064 -1.8810 15572TIP3 H2 3291 2.167 11.453 11.994 0.3309 -0.0395 0.0325 15573TIP3 OH2 3292 6.850 8.328 1.508 -0.3831 0.9471 -0.2665 15573TIP3 H1 3293 6.787 8.357 1.573 0.2981 0.6663 0.5326 15573TIP3 H2 3294 6.840 8.233 1.506 -1.6713 1.0680 -1.9078 15574TIP3 OH2 3295 9.168 2.738 2.091 -0.3309 -0.2479 -0.5780 15574TIP3 H1 3296 9.129 2.778 2.013 -0.1859 0.5654 -0.2484 15574TIP3 H2 3297 9.258 2.719 2.066 0.3020 1.8071 -0.0368 15575TIP3 OH2 3298 7.211 9.308 8.803 -0.2908 -0.0709 0.3003 15575TIP3 H1 3299 7.258 9.226 8.786 -1.5988 -0.3543 -2.4121 15575TIP3 H2 3300 7.120 9.290 8.780 -1.1528 1.4393 2.2024 15576TIP3 OH2 3301 2.233 8.089 4.520 -0.0615 1.0572 -0.8261 15576TIP3 H1 3302 2.319 8.101 4.479 -0.5121 0.1648 -2.0714 15576TIP3 H2 3303 2.192 8.175 4.515 1.0594 1.7204 0.5656 15577TIP3 OH2 3304 5.991 5.155 12.050 -0.0694 0.9243 0.0872 15577TIP3 H1 3305 5.975 5.202 11.968 0.2459 1.5642 0.3866 15577TIP3 H2 3306 5.955 5.213 12.117 -0.6780 0.2221 0.3744 15578TIP3 OH2 3307 1.866 8.841 2.255 -0.1960 0.0784 -0.5656 15578TIP3 H1 3308 1.850 8.922 2.208 -0.2738 0.2039 -0.3258 15578TIP3 H2 3309 1.783 8.822 2.300 0.3609 0.8500 0.8612 15579TIP3 OH2 3310 4.184 10.361 2.424 0.6407 -0.1917 0.1020 15579TIP3 H1 3311 4.119 10.428 2.442 2.0481 0.9657 1.1269 15579TIP3 H2 3312 4.228 10.391 2.344 0.2075 -0.7662 -0.3647 15580TIP3 OH2 3313 3.190 4.334 0.892 0.3826 0.3879 0.1168 15580TIP3 H1 3314 3.098 4.311 0.905 0.6226 0.2521 1.7035 15580TIP3 H2 3315 3.231 4.322 0.977 1.6995 1.2993 -0.3458 15581TIP3 OH2 3316 9.129 5.265 0.903 0.1065 0.3816 0.3975 15581TIP3 H1 3317 9.120 5.336 0.967 0.6323 0.4022 0.4601 15581TIP3 H2 3318 9.193 5.206 0.944 1.7667 1.2371 -0.8308 15582TIP3 OH2 3319 11.048 0.421 1.012 0.0471 0.0104 0.2559 15582TIP3 H1 3320 11.109 0.427 1.086 -0.7321 0.4921 0.8728 15582TIP3 H2 3321 11.031 0.327 1.003 0.6044 -0.1019 0.2956 15583TIP3 OH2 3322 4.736 11.426 1.204 -0.3994 -0.5909 0.1003 15583TIP3 H1 3323 4.711 11.507 1.159 -2.3224 -1.0480 0.2226 15583TIP3 H2 3324 4.828 11.414 1.183 -0.4531 0.8514 -1.1593 15584TIP3 OH2 3325 2.686 2.000 2.046 0.4228 -0.0536 -0.5394 15584TIP3 H1 3326 2.763 1.945 2.060 -0.3605 -0.7187 1.4797 15584TIP3 H2 3327 2.628 1.947 1.991 -0.8556 -1.9217 2.3724 15585TIP3 OH2 3328 10.192 10.059 12.777 -0.6148 -0.1135 0.0277 15585TIP3 H1 3329 10.109 10.015 12.757 -1.0208 1.2293 -1.4878 15585TIP3 H2 3330 10.258 10.004 12.734 -0.7299 -0.9898 0.9311 15586TIP3 OH2 3331 2.341 3.062 10.047 0.8625 0.0904 -0.3742 15586TIP3 H1 3332 2.391 2.986 10.017 1.0831 0.0541 0.0825 15586TIP3 H2 3333 2.259 3.058 9.997 0.9331 -0.3597 -0.4598 15587TIP3 OH2 3334 9.536 3.739 3.089 0.2843 0.1988 -0.2938 15587TIP3 H1 3335 9.498 3.757 3.003 0.3076 -0.0471 -0.3553 15587TIP3 H2 3336 9.630 3.728 3.072 0.3796 0.7393 -0.1527 15588TIP3 OH2 3337 5.691 6.188 1.041 -0.1142 0.2469 0.3025 15588TIP3 H1 3338 5.753 6.156 0.975 -0.2793 0.4157 0.0642 15588TIP3 H2 3339 5.716 6.280 1.054 0.5811 -0.0529 1.2373 15589TIP3 OH2 3340 1.732 7.470 3.186 -0.2115 -0.5225 0.0291 15589TIP3 H1 3341 1.728 7.383 3.225 1.0563 -0.1221 1.1301 15589TIP3 H2 3342 1.685 7.526 3.247 -0.1662 -0.2728 -0.1620 15590TIP3 OH2 3343 6.191 7.545 1.203 -0.0231 0.6415 -0.4763 15590TIP3 H1 3344 6.228 7.492 1.274 1.1497 -3.2342 -3.5864 15590TIP3 H2 3345 6.261 7.605 1.179 0.7636 -0.1626 -0.2664 15591TIP3 OH2 3346 0.939 9.203 3.631 -0.4048 -0.0430 -0.5033 15591TIP3 H1 3347 0.865 9.145 3.646 0.0625 -0.3506 0.6478 15591TIP3 H2 3348 1.016 9.147 3.640 0.0346 0.6674 0.1998 15592TIP3 OH2 3349 7.800 4.558 9.625 0.7698 -0.3631 0.2042 15592TIP3 H1 3350 7.835 4.469 9.621 0.3245 -0.4882 -1.5225 15592TIP3 H2 3351 7.705 4.546 9.630 0.7617 0.0295 1.5095 15593TIP3 OH2 3352 5.050 2.058 3.047 -0.3048 -0.2220 0.1855 15593TIP3 H1 3353 4.979 2.111 3.010 -0.6201 0.5907 1.8397 15593TIP3 H2 3354 5.007 2.002 3.111 0.6508 1.2758 2.2452 15594TIP3 OH2 3355 3.420 0.946 9.777 0.1467 0.1376 0.0525 15594TIP3 H1 3356 3.481 0.879 9.808 0.4381 0.3521 -0.0497 15594TIP3 H2 3357 3.469 0.993 9.709 -1.0478 -1.3941 -1.9603 15595TIP3 OH2 3358 7.223 1.524 12.844 0.3597 -0.5365 0.0922 15595TIP3 H1 3359 7.225 1.438 12.887 0.6410 -0.1576 0.8555 15595TIP3 H2 3360 7.304 1.528 12.794 -0.0757 -1.0732 -0.6755 15596TIP3 OH2 3361 9.974 8.627 9.565 0.4463 0.1345 -0.9932 15596TIP3 H1 3362 10.022 8.553 9.601 1.2195 0.5074 -1.2331 15596TIP3 H2 3363 10.033 8.702 9.575 -0.8956 1.0518 0.6507 15597TIP3 OH2 3364 9.007 3.373 1.828 -0.2406 0.0842 0.0050 15597TIP3 H1 3365 9.006 3.331 1.742 -0.3280 -0.7160 0.3908 15597TIP3 H2 3366 9.071 3.323 1.879 -0.6320 0.1726 0.5937 15598TIP3 OH2 3367 11.527 7.744 10.883 0.0691 -0.5109 -0.1932 15598TIP3 H1 3368 11.553 7.669 10.936 0.9095 0.2312 0.4696 15598TIP3 H2 3369 11.555 7.721 10.794 1.4303 -0.4875 0.2058 15599TIP3 OH2 3370 0.283 4.316 0.713 0.2555 0.4372 -0.1477 15599TIP3 H1 3371 0.303 4.328 0.806 0.3797 1.6350 -0.3115 15599TIP3 H2 3372 0.366 4.335 0.668 0.7576 -2.0399 -0.4301 15600TIP3 OH2 3373 11.235 8.560 3.421 -0.6838 0.1678 -0.8352 15600TIP3 H1 3374 11.244 8.470 3.389 1.6125 -0.4990 1.2990 15600TIP3 H2 3375 11.320 8.601 3.402 -1.1150 1.3650 -0.2914 15601TIP3 OH2 3376 9.339 1.791 10.184 -0.1017 0.2758 -0.2687 15601TIP3 H1 3377 9.249 1.770 10.206 -0.3914 -0.9773 -2.3908 15601TIP3 H2 3378 9.370 1.716 10.134 0.9660 2.1172 -2.5853 15602TIP3 OH2 3379 6.086 11.313 1.177 0.1015 0.1154 -0.4280 15602TIP3 H1 3380 6.121 11.394 1.140 0.6867 0.4307 0.7568 15602TIP3 H2 3381 6.113 11.315 1.269 2.0797 -2.4699 -0.8258 15603TIP3 OH2 3382 7.864 5.673 1.232 0.3096 0.0513 0.1238 15603TIP3 H1 3383 7.894 5.706 1.317 -0.7468 -0.0710 0.5702 15603TIP3 H2 3384 7.943 5.667 1.179 1.0689 -0.2981 1.2500 15604TIP3 OH2 3385 3.602 8.680 7.804 0.0183 -0.7082 -0.4847 15604TIP3 H1 3386 3.696 8.660 7.802 0.6171 1.2846 2.4292 15604TIP3 H2 3387 3.560 8.595 7.813 1.5314 -1.6122 -1.4867 15605TIP3 OH2 3388 3.773 1.375 2.692 0.4020 0.2762 0.1598 15605TIP3 H1 3389 3.836 1.346 2.626 3.0009 0.0597 2.5713 15605TIP3 H2 3390 3.741 1.295 2.732 1.1373 0.4501 1.1340 15606TIP3 OH2 3391 2.602 5.982 9.525 0.0021 0.5588 -0.7197 15606TIP3 H1 3392 2.629 6.010 9.613 -0.6616 0.0721 -0.3491 15606TIP3 H2 3393 2.529 5.922 9.541 0.8558 -0.7345 -1.5452 15607TIP3 OH2 3394 7.379 5.558 9.415 0.0037 -0.1828 0.1329 15607TIP3 H1 3395 7.423 5.475 9.395 -3.3748 -1.8332 -1.3408 15607TIP3 H2 3396 7.423 5.622 9.360 1.5656 -1.3390 -0.0360 15608TIP3 OH2 3397 0.364 10.830 0.046 -0.1532 -0.2851 0.1462 15608TIP3 H1 3398 0.302 10.793 0.108 -0.1557 -0.2392 0.1716 15608TIP3 H2 3399 0.319 10.827 -0.038 0.1173 -1.0056 0.0194 15609TIP3 OH2 3400 0.755 3.727 10.793 -0.2810 -0.7981 0.4414 15609TIP3 H1 3401 0.769 3.805 10.847 0.1006 -1.2754 1.0316 15609TIP3 H2 3402 0.749 3.762 10.704 1.1467 -0.1862 0.5447 15610TIP3 OH2 3403 11.331 1.605 11.596 0.1870 -0.2142 -0.2898 15610TIP3 H1 3404 11.251 1.656 11.610 -0.7608 -1.7714 0.3650 15610TIP3 H2 3405 11.391 1.637 11.663 -1.1889 -1.4299 1.6549 15611TIP3 OH2 3406 1.741 0.519 10.938 0.1687 -0.1940 0.3447 15611TIP3 H1 3407 1.699 0.558 11.015 -1.2765 1.3545 -1.1293 15611TIP3 H2 3408 1.828 0.494 10.969 0.4587 2.3588 1.9878 15612TIP3 OH2 3409 9.422 2.610 2.766 0.0351 0.2588 -0.2291 15612TIP3 H1 3410 9.395 2.550 2.696 0.9322 -1.9799 1.2293 15612TIP3 H2 3411 9.485 2.668 2.724 0.5024 -0.9786 -1.3083 15613TIP3 OH2 3412 5.926 9.500 2.132 0.0265 0.2449 0.2841 15613TIP3 H1 3413 5.892 9.554 2.061 -1.3332 -0.0055 0.6984 15613TIP3 H2 3414 5.872 9.421 2.129 1.2521 -0.6084 0.3740 15614TIP3 OH2 3415 10.759 8.067 10.189 0.2051 -0.4284 -0.1805 15614TIP3 H1 3416 10.839 8.078 10.240 -0.0977 -1.6475 0.5788 15614TIP3 H2 3417 10.778 7.994 10.130 -0.0629 -0.1531 -0.6221 15615TIP3 OH2 3418 3.212 6.506 4.618 -0.1210 -0.3950 -0.2921 15615TIP3 H1 3419 3.201 6.454 4.698 0.4363 -1.0969 -0.6668 15615TIP3 H2 3420 3.124 6.541 4.600 -0.7075 -1.8904 -0.5040 15616TIP3 OH2 3421 9.055 5.003 10.953 -0.4146 0.1479 0.0911 15616TIP3 H1 3422 9.116 5.002 10.879 -0.6756 1.0278 -0.1547 15616TIP3 H2 3423 8.969 5.012 10.912 -0.5466 0.8263 0.5006 15617TIP3 OH2 3424 6.404 11.219 12.722 -0.0185 -0.5119 0.0063 15617TIP3 H1 3425 6.413 11.180 12.635 -1.6885 1.3220 -1.0833 15617TIP3 H2 3426 6.470 11.288 12.724 -0.0309 -0.5042 0.1485 15618TIP3 OH2 3427 11.479 8.897 3.004 -0.2675 1.0722 0.1159 15618TIP3 H1 3428 11.410 8.956 2.973 -1.2658 -0.5203 -0.9173 15618TIP3 H2 3429 11.479 8.826 2.939 -0.1586 -0.7848 2.0434 15619TIP3 OH2 3430 1.770 2.174 10.760 -0.1439 0.0076 -0.0590 15619TIP3 H1 3431 1.710 2.099 10.769 -2.5656 1.8942 0.6397 15619TIP3 H2 3432 1.741 2.219 10.681 1.9177 -0.2411 -1.0296 15620TIP3 OH2 3433 7.329 11.542 0.411 0.3241 -0.7789 -0.3656 15620TIP3 H1 3434 7.242 11.535 0.372 0.0233 -0.0345 0.1463 15620TIP3 H2 3435 7.365 11.453 0.405 -1.0206 -1.4454 0.6803 15621TIP3 OH2 3436 6.997 11.163 10.958 -0.2492 -0.0875 0.2916 15621TIP3 H1 3437 6.946 11.158 10.877 0.3001 1.6030 -0.1865 15621TIP3 H2 3438 7.088 11.152 10.930 -0.1594 -0.9904 0.8823 15622TIP3 OH2 3439 9.642 7.064 12.368 0.2332 0.3843 -0.4311 15622TIP3 H1 3440 9.692 7.048 12.287 -0.9278 -0.3996 -1.0141 15622TIP3 H2 3441 9.561 7.016 12.356 0.1707 -0.0157 1.3659 15623TIP3 OH2 3442 7.986 6.807 2.237 0.3827 -0.4477 -0.1288 15623TIP3 H1 3443 8.025 6.895 2.232 1.6031 -1.0213 -1.5536 15623TIP3 H2 3444 7.947 6.793 2.151 2.5610 -2.2824 -0.9161 15624TIP3 OH2 3445 6.272 9.379 12.570 -0.1390 0.3125 -0.3602 15624TIP3 H1 3446 6.312 9.395 12.655 0.5680 -2.4885 -0.0579 15624TIP3 H2 3447 6.346 9.377 12.509 -0.0939 -1.8747 -0.2965 15625TIP3 OH2 3448 5.174 3.061 2.987 0.1242 -0.3046 -0.3000 15625TIP3 H1 3449 5.195 2.970 2.970 1.5677 -0.0831 0.1633 15625TIP3 H2 3450 5.084 3.072 2.955 0.0211 -1.8097 -0.5719 15626TIP3 OH2 3451 11.109 4.885 1.377 0.9590 0.0868 -0.2136 15626TIP3 H1 3452 11.101 4.819 1.446 -1.4677 -0.4058 -0.8743 15626TIP3 H2 3453 11.133 4.966 1.423 -0.2050 -0.3181 1.1782 15627TIP3 OH2 3454 9.977 10.178 2.905 -0.0438 0.1445 0.9928 15627TIP3 H1 3455 9.968 10.100 2.851 1.1088 0.3015 0.5276 15627TIP3 H2 3456 9.975 10.251 2.842 -1.0728 0.4903 1.4163 15628TIP3 OH2 3457 9.993 5.140 2.206 0.3274 0.3559 -0.1166 15628TIP3 H1 3458 10.047 5.063 2.222 -0.6933 -0.5957 -1.0968 15628TIP3 H2 3459 9.967 5.169 2.294 1.0009 -0.1987 0.2809 15629TIP3 OH2 3460 10.753 11.229 8.367 -0.0908 -0.3342 -0.7207 15629TIP3 H1 3461 10.826 11.261 8.313 1.3797 -1.8776 0.2278 15629TIP3 H2 3462 10.728 11.147 8.326 -1.4135 0.2363 -1.0966 15630TIP3 OH2 3463 2.403 9.251 12.503 -0.3645 0.0677 -0.3525 15630TIP3 H1 3464 2.363 9.185 12.560 0.8046 -0.6914 -0.3652 15630TIP3 H2 3465 2.403 9.212 12.416 0.2597 0.1090 -0.3773 15631TIP3 OH2 3466 0.039 8.170 0.261 0.6462 -0.6374 0.1467 15631TIP3 H1 3467 0.003 8.081 0.265 -1.6565 0.2746 2.5645 15631TIP3 H2 3468 0.134 8.157 0.255 0.4433 -3.2618 1.1757 15632TIP3 OH2 3469 2.698 9.459 9.760 0.0899 0.0034 0.0398 15632TIP3 H1 3470 2.748 9.510 9.695 0.4006 1.0113 1.0280 15632TIP3 H2 3471 2.663 9.385 9.711 1.1241 0.2112 -1.0625 15633TIP3 OH2 3472 4.905 3.917 3.623 0.1197 -0.7223 -0.1779 15633TIP3 H1 3473 4.948 3.910 3.537 0.2822 -1.3537 -0.0482 15633TIP3 H2 3474 4.919 3.832 3.664 0.6310 -0.1941 0.7636 15634TIP3 OH2 3475 4.325 4.182 3.998 -0.0733 -0.3019 0.4331 15634TIP3 H1 3476 4.412 4.190 3.958 -0.2670 0.6263 0.1810 15634TIP3 H2 3477 4.319 4.090 4.023 0.8346 -0.4613 0.1111 15635TIP3 OH2 3478 6.139 5.570 1.569 0.4466 -0.1870 -0.2266 15635TIP3 H1 3479 6.139 5.557 1.664 -1.1177 0.4698 -0.1068 15635TIP3 H2 3480 6.047 5.587 1.547 0.5149 -1.8445 -2.0870 15636TIP3 OH2 3481 10.547 7.150 12.487 -0.2228 -0.5210 0.0026 15636TIP3 H1 3482 10.526 7.123 12.576 2.1411 -0.2398 0.7109 15636TIP3 H2 3483 10.469 7.129 12.436 -1.8467 -0.1574 2.2251 15637TIP3 OH2 3484 2.888 8.021 2.397 -0.3586 0.0560 -0.0130 15637TIP3 H1 3485 2.931 8.104 2.413 1.3713 -1.1137 1.9395 15637TIP3 H2 3486 2.795 8.040 2.403 0.0312 1.6610 1.4883 15638TIP3 OH2 3487 8.711 10.465 11.869 -0.5740 0.2824 0.3269 15638TIP3 H1 3488 8.703 10.559 11.852 -0.0478 0.1492 -0.7454 15638TIP3 H2 3489 8.636 10.426 11.825 -0.2711 0.1120 -0.0426 15639TIP3 OH2 3490 7.909 6.957 11.875 -0.2011 0.0053 0.2263 15639TIP3 H1 3491 7.997 6.980 11.845 -0.1408 -0.3074 0.1575 15639TIP3 H2 3492 7.850 6.999 11.813 -0.0743 -0.7539 -0.4128 15640TIP3 OH2 3493 8.557 0.966 7.908 -0.1184 -1.0276 0.4966 15640TIP3 H1 3494 8.619 0.969 7.835 -0.7965 -1.9087 -0.1379 15640TIP3 H2 3495 8.494 0.898 7.883 -0.6687 -0.9664 1.6626 15641TIP3 OH2 3496 4.697 11.521 10.886 -0.6167 0.0987 0.4554 15641TIP3 H1 3497 4.694 11.584 10.958 1.6505 -0.3236 1.0006 15641TIP3 H2 3498 4.659 11.568 10.811 0.7747 2.0747 0.8938 15642TIP3 OH2 3499 11.413 0.078 5.008 -0.3023 0.2910 0.3740 15642TIP3 H1 3500 11.495 0.031 4.991 0.4088 1.9524 -1.1977 15642TIP3 H2 3501 11.408 0.084 5.104 0.5362 -1.2987 0.5417 15643TIP3 OH2 3502 2.662 1.225 10.462 0.5681 0.1428 -0.0650 15643TIP3 H1 3503 2.628 1.217 10.551 -1.5881 -0.6818 -0.8940 15643TIP3 H2 3504 2.757 1.236 10.473 0.6256 -1.9327 2.2420 15644TIP3 OH2 3505 6.568 6.168 0.563 0.4748 0.2151 0.1332 15644TIP3 H1 3506 6.651 6.121 0.563 0.2959 -0.3557 3.3310 15644TIP3 H2 3507 6.591 6.257 0.591 -0.0221 -0.2395 2.1601 15645TIP3 OH2 3508 1.617 7.345 10.229 -0.0641 0.0924 -0.1250 15645TIP3 H1 3509 1.683 7.358 10.297 -0.1292 3.3726 -0.5266 15645TIP3 H2 3510 1.535 7.372 10.271 -0.5416 -0.4113 -0.7225 15646TIP3 OH2 3511 5.889 7.334 8.848 0.0350 0.3873 0.3187 15646TIP3 H1 3512 5.898 7.392 8.773 0.4628 0.7586 0.6541 15646TIP3 H2 3513 5.979 7.314 8.874 -0.1105 0.2469 0.7269 15647TIP3 OH2 3514 11.082 8.170 1.969 -0.3254 -0.0781 -0.0018 15647TIP3 H1 3515 11.166 8.186 1.926 -0.8973 -1.1315 -1.5553 15647TIP3 H2 3516 11.020 8.157 1.898 -1.0167 -3.3705 1.0320 15648TIP3 OH2 3517 6.224 6.920 3.062 -0.0701 -0.8347 -0.3256 15648TIP3 H1 3518 6.176 6.885 3.138 0.6144 1.3938 1.2475 15648TIP3 H2 3519 6.156 6.958 3.007 -0.3356 1.4767 1.4380 15649TIP3 OH2 3520 9.848 10.642 1.268 0.2053 -0.3852 -0.4663 15649TIP3 H1 3521 9.883 10.603 1.348 -0.0346 0.5856 0.1268 15649TIP3 H2 3522 9.900 10.722 1.255 -1.0123 0.4765 -0.1996 15650TIP3 OH2 3523 6.053 7.311 3.692 -0.3410 0.0373 0.1039 15650TIP3 H1 3524 6.096 7.342 3.612 1.4031 -2.2661 0.0241 15650TIP3 H2 3525 6.080 7.373 3.759 -3.8763 3.5437 -1.3397 15651TIP3 OH2 3526 2.214 6.307 3.344 -0.1893 -0.3056 -0.0782 15651TIP3 H1 3527 2.221 6.225 3.295 -0.6939 -0.0930 -0.5168 15651TIP3 H2 3528 2.218 6.280 3.436 1.9344 -0.5871 -0.2170 15652TIP3 OH2 3529 1.747 6.820 3.943 -0.5501 -0.0914 -0.0899 15652TIP3 H1 3530 1.705 6.742 3.980 -0.8031 -0.0726 -0.3343 15652TIP3 H2 3531 1.779 6.792 3.857 -0.6945 0.0886 -0.2043 15653TIP3 OH2 3532 8.503 0.720 4.586 0.3739 -0.3821 -0.1448 15653TIP3 H1 3533 8.429 0.764 4.628 0.8264 -0.4209 0.6950 15653TIP3 H2 3534 8.580 0.771 4.611 0.8959 -1.5790 0.7706 15654TIP3 OH2 3535 4.828 3.698 3.307 -0.7846 0.0615 -0.0373 15654TIP3 H1 3536 4.825 3.728 3.398 -1.6182 -0.0708 -0.0055 15654TIP3 H2 3537 4.797 3.608 3.311 -0.2055 -0.1559 -0.3786 15655TIP3 OH2 3538 10.558 1.951 9.315 -0.3099 -0.0832 -0.6346 15655TIP3 H1 3539 10.601 1.881 9.267 0.8638 -0.4364 0.8454 15655TIP3 H2 3540 10.605 2.031 9.291 -0.5400 -0.0659 -1.0249 15656TIP3 OH2 3541 8.653 5.236 1.907 0.6004 -0.1999 -0.0681 15656TIP3 H1 3542 8.705 5.217 1.985 0.4705 -0.0279 0.0610 15656TIP3 H2 3543 8.567 5.259 1.941 0.1324 -1.4782 -0.3136 15657TIP3 OH2 3544 3.411 9.488 2.393 -0.3116 0.4351 0.5773 15657TIP3 H1 3545 3.388 9.402 2.428 0.1811 -0.0109 -0.1579 15657TIP3 H2 3546 3.355 9.498 2.316 1.4416 -0.4245 -0.9062 15658TIP3 OH2 3547 10.919 8.056 4.214 0.1339 -0.1599 0.4429 15658TIP3 H1 3548 10.995 8.085 4.265 0.3970 1.4504 -0.8015 15658TIP3 H2 3549 10.945 7.971 4.178 1.7602 0.8210 -0.7895 15659TIP3 OH2 3550 3.478 6.832 8.691 0.1233 0.3455 -0.2538 15659TIP3 H1 3551 3.476 6.924 8.667 -0.0396 0.5989 0.7044 15659TIP3 H2 3552 3.540 6.793 8.630 0.4408 1.1473 -0.4527 15660TIP3 OH2 3553 1.543 8.651 1.504 0.3844 0.3149 0.0348 15660TIP3 H1 3554 1.626 8.689 1.535 1.2623 -1.0688 -0.5418 15660TIP3 H2 3555 1.528 8.694 1.420 0.7433 0.2655 -0.0574 15661TIP3 OH2 3556 1.842 4.402 2.812 -0.6588 -0.1101 0.6477 15661TIP3 H1 3557 1.807 4.392 2.723 -0.3007 -0.5256 0.5513 15661TIP3 H2 3558 1.923 4.453 2.800 0.8030 -2.3609 0.4015 15662TIP3 OH2 3559 4.226 5.423 0.332 0.3758 -0.3472 0.4207 15662TIP3 H1 3560 4.189 5.451 0.248 1.4700 -0.8901 -0.2622 15662TIP3 H2 3561 4.150 5.405 0.387 -0.3582 0.4955 -0.2848 15663TIP3 OH2 3562 10.754 2.883 12.929 0.0220 0.2836 -1.3213 15663TIP3 H1 3563 10.837 2.929 12.914 -0.2183 0.9748 -0.5563 15663TIP3 H2 3564 10.774 2.791 12.907 0.9889 0.4376 -1.1386 15664TIP3 OH2 3565 4.271 0.768 10.381 -0.0373 -0.0730 -0.1305 15664TIP3 H1 3566 4.344 0.826 10.404 -0.1746 0.0197 0.0638 15664TIP3 H2 3567 4.227 0.750 10.464 -0.0968 -0.3206 -0.2129 15665TIP3 OH2 3568 0.536 5.234 8.989 -0.3718 0.1129 -0.4954 15665TIP3 H1 3569 0.484 5.289 9.048 1.3745 0.9812 0.3072 15665TIP3 H2 3570 0.496 5.147 8.996 -1.7267 0.7504 0.0477 15666TIP3 OH2 3571 1.645 4.496 9.234 -0.6174 -0.1776 -0.3117 15666TIP3 H1 3572 1.588 4.535 9.168 1.2551 2.7543 -0.3777 15666TIP3 H2 3573 1.690 4.425 9.188 -0.7722 0.5552 -1.6226 15667TIP3 OH2 3574 0.760 1.401 3.519 -0.7905 0.6486 0.1618 15667TIP3 H1 3575 0.836 1.431 3.568 -1.3225 0.0668 1.4042 15667TIP3 H2 3576 0.688 1.407 3.582 -1.3834 -0.7013 -0.3532 15668TIP3 OH2 3577 11.528 11.645 1.549 0.3326 0.0862 0.2440 15668TIP3 H1 3578 11.560 11.630 1.638 -1.6235 0.7407 1.1148 15668TIP3 H2 3579 11.546 11.563 1.503 0.3822 -0.6750 1.5641 15669TIP3 OH2 3580 10.152 4.888 2.191 0.4071 0.2465 -0.0422 15669TIP3 H1 3581 10.166 4.859 2.101 -1.0042 0.9192 -0.4982 15669TIP3 H2 3582 10.198 4.823 2.244 0.1207 -0.9359 -1.1900 15670TIP3 OH2 3583 5.774 4.687 4.774 0.4512 0.5855 -0.2474 15670TIP3 H1 3584 5.817 4.626 4.834 -1.8011 -1.4367 -0.5303 15670TIP3 H2 3585 5.752 4.763 4.828 -1.4736 -1.1601 1.5677 15671TIP3 OH2 3586 9.357 10.218 1.615 -0.1214 0.6444 -0.4462 15671TIP3 H1 3587 9.364 10.244 1.707 1.6545 -0.0104 -0.3404 15671TIP3 H2 3588 9.352 10.300 1.566 -0.7011 1.0069 0.2139 15672TIP3 OH2 3589 1.349 1.454 1.963 -0.1404 0.1483 0.0252 15672TIP3 H1 3590 1.318 1.422 2.048 -0.5662 -0.0273 -0.1930 15672TIP3 H2 3591 1.368 1.546 1.977 -2.5353 0.7634 -0.2778 15673TIP3 OH2 3592 10.620 2.998 9.501 0.1540 -0.2056 0.0893 15673TIP3 H1 3593 10.590 2.917 9.541 0.3145 -0.2315 0.1597 15673TIP3 H2 3594 10.594 2.990 9.409 -2.4423 0.9321 0.6373 15674TIP3 OH2 3595 8.894 8.028 8.977 -0.3952 -0.6915 -0.0928 15674TIP3 H1 3596 8.938 8.016 8.892 -0.3636 -1.5647 0.0417 15674TIP3 H2 3597 8.896 7.942 9.017 -0.8966 -0.3978 0.5717 15675TIP3 OH2 3598 1.960 4.071 4.056 -0.1454 -0.0285 0.0516 15675TIP3 H1 3599 1.956 4.114 4.142 -0.6722 0.1894 -0.0743 15675TIP3 H2 3600 1.903 3.995 4.066 -0.2646 0.0365 -0.1218 15676TIP3 OH2 3601 7.656 1.026 8.448 -0.3531 0.0574 0.0742 15676TIP3 H1 3602 7.625 0.960 8.511 -0.8566 0.4312 0.2315 15676TIP3 H2 3603 7.735 0.988 8.410 0.5335 0.2245 1.6478 15677TIP3 OH2 3604 0.394 10.014 10.894 -0.4490 -0.0103 0.7287 15677TIP3 H1 3605 0.384 9.932 10.942 -1.2714 0.0823 0.7150 15677TIP3 H2 3606 0.399 9.988 10.802 -0.2461 -0.0727 0.7544 15678TIP3 OH2 3607 11.716 9.787 11.904 -0.1603 0.1744 -0.2536 15678TIP3 H1 3608 11.656 9.857 11.880 -0.1917 0.9028 1.7390 15678TIP3 H2 3609 11.671 9.707 11.876 -0.6433 0.8624 -1.5340 15679TIP3 OH2 3610 4.833 1.216 11.280 0.4784 0.3372 -0.1139 15679TIP3 H1 3611 4.920 1.192 11.311 0.0816 0.8868 1.4999 15679TIP3 H2 3612 4.790 1.132 11.265 0.5104 0.0222 1.3949 15680TIP3 OH2 3613 1.326 1.574 1.660 0.1735 0.0843 -0.5075 15680TIP3 H1 3614 1.289 1.625 1.732 -4.0109 2.3653 -3.8264 15680TIP3 H2 3615 1.370 1.638 1.604 1.0977 -1.1885 -1.3097 15681TIP3 OH2 3616 9.954 9.316 3.628 -0.2110 0.7845 -0.0115 15681TIP3 H1 3617 9.886 9.258 3.591 1.1903 -0.5879 -0.5483 15681TIP3 H2 3618 9.942 9.399 3.582 -0.1600 -0.1059 -1.7275 15682TIP3 OH2 3619 2.889 7.636 2.553 0.4357 -0.2049 0.9897 15682TIP3 H1 3620 2.794 7.644 2.557 0.4326 -0.4459 1.4937 15682TIP3 H2 3621 2.905 7.550 2.514 0.4493 0.1178 0.2848 15683TIP3 OH2 3622 8.351 5.050 1.971 -0.2087 -0.3340 0.2419 15683TIP3 H1 3623 8.314 5.078 1.887 -0.1195 0.3542 0.4260 15683TIP3 H2 3624 8.320 4.960 1.982 1.3588 -1.1388 -1.4382 15684TIP3 OH2 3625 9.443 4.770 1.772 0.8814 -0.4229 -0.6168 15684TIP3 H1 3626 9.448 4.855 1.814 -1.7790 -0.1944 -0.5447 15684TIP3 H2 3627 9.516 4.720 1.808 2.0486 1.5614 -0.0912 15685TIP3 OH2 3628 0.131 1.991 10.232 0.5965 0.4162 0.8067 15685TIP3 H1 3629 0.037 1.980 10.245 0.6623 1.1212 1.9533 15685TIP3 H2 3630 0.168 1.993 10.320 1.4359 2.2547 0.4491 15686TIP3 OH2 3631 2.011 0.531 9.736 -0.4635 -0.2744 -0.5742 15686TIP3 H1 3632 1.978 0.560 9.652 -0.7298 -1.1688 -0.7878 15686TIP3 H2 3633 1.933 0.525 9.792 -0.0517 2.4967 0.4482 15687TIP3 OH2 3634 3.618 3.843 3.563 0.7526 -0.0436 -0.0542 15687TIP3 H1 3635 3.564 3.875 3.636 -0.5537 -2.6013 0.2148 15687TIP3 H2 3636 3.597 3.901 3.490 -0.9044 0.2212 0.5880 15688TIP3 OH2 3637 4.747 3.844 2.595 -0.0321 0.7146 0.4960 15688TIP3 H1 3638 4.676 3.908 2.589 -0.9744 -0.4459 -1.7943 15688TIP3 H2 3639 4.716 3.779 2.658 -1.5015 -0.2811 -1.1736 15689TIP3 OH2 3640 11.685 11.389 1.528 -0.5382 0.5670 0.2951 15689TIP3 H1 3641 11.712 11.333 1.454 0.1520 0.9100 0.2823 15689TIP3 H2 3642 11.602 11.350 1.557 -0.8832 0.4832 -0.7268 15690TIP3 OH2 3643 1.229 6.890 1.462 0.3005 -0.0867 -0.0647 15690TIP3 H1 3644 1.183 6.819 1.507 -0.5792 -0.6971 -1.8241 15690TIP3 H2 3645 1.321 6.869 1.472 0.1692 0.0559 1.7901 15691TIP3 OH2 3646 5.221 8.151 8.380 0.5276 0.5336 -0.4661 15691TIP3 H1 3647 5.219 8.225 8.320 -1.2813 1.3934 0.5690 15691TIP3 H2 3648 5.244 8.190 8.465 -0.5271 -0.0628 0.1088 15692TIP3 OH2 3649 3.653 3.422 2.875 -0.2753 -0.4496 0.1216 15692TIP3 H1 3650 3.592 3.487 2.910 -1.0500 -0.2225 -1.5549 15692TIP3 H2 3651 3.601 3.369 2.816 0.9300 -0.9183 -0.5554 15693TIP3 OH2 3652 4.294 3.457 1.302 -0.3672 0.3389 0.3644 15693TIP3 H1 3653 4.248 3.537 1.329 -0.2742 0.9447 -1.1304 15693TIP3 H2 3654 4.305 3.407 1.382 -1.9801 1.0363 1.0655 15694TIP3 OH2 3655 1.049 5.854 4.484 1.0434 0.4905 -0.5144 15694TIP3 H1 3656 0.954 5.840 4.490 0.9766 1.0611 -0.1880 15694TIP3 H2 3657 1.068 5.918 4.553 1.8261 -0.3830 0.1120 15695TIP3 OH2 3658 8.172 10.349 2.221 -0.7888 -0.1393 0.4842 15695TIP3 H1 3659 8.263 10.377 2.214 -0.3408 -1.1567 1.8552 15695TIP3 H2 3660 8.122 10.430 2.221 0.1055 0.4332 -0.3083 15696TIP3 OH2 3661 0.896 10.249 8.640 0.1436 -0.0693 -0.1210 15696TIP3 H1 3662 0.850 10.218 8.718 0.5297 -0.9563 -0.2306 15696TIP3 H2 3663 0.838 10.314 8.602 -1.5046 -1.8095 -0.7615 15697TIP3 OH2 3664 10.545 5.655 0.617 0.2984 0.2571 -0.4126 15697TIP3 H1 3665 10.638 5.675 0.633 0.0967 -0.1649 1.5045 15697TIP3 H2 3666 10.528 5.577 0.670 -1.2015 0.4444 -0.5921 15698TIP3 OH2 3667 10.230 1.832 4.254 0.2511 0.1354 0.0758 15698TIP3 H1 3668 10.185 1.876 4.326 0.8239 0.3413 0.3203 15698TIP3 H2 3669 10.321 1.864 4.260 0.6835 -1.0791 0.2616 15699TIP3 OH2 3670 3.221 2.397 0.796 0.0422 -0.4452 0.7128 15699TIP3 H1 3671 3.162 2.344 0.849 -0.6246 -1.7124 -1.1573 15699TIP3 H2 3672 3.168 2.423 0.720 1.3261 0.0589 -0.0502 15700TIP3 OH2 3673 10.918 6.779 8.485 0.1554 -0.2306 0.0194 15700TIP3 H1 3674 10.853 6.712 8.462 1.2412 -1.3123 0.0171 15700TIP3 H2 3675 10.967 6.740 8.557 2.0097 -0.2522 -1.1905 15701TIP3 OH2 3676 4.728 3.249 7.981 -0.0704 -0.9424 -0.1554 15701TIP3 H1 3677 4.801 3.297 8.020 -1.2135 -0.7012 1.7994 15701TIP3 H2 3678 4.679 3.315 7.932 -0.8386 -0.3819 1.3361 15702TIP3 OH2 3679 11.730 2.084 1.389 -0.1851 -0.0807 0.2349 15702TIP3 H1 3680 11.776 2.164 1.415 -1.1048 0.6123 -0.2154 15702TIP3 H2 3681 11.639 2.101 1.410 -0.5893 -0.4989 -1.0691 15703TIP3 OH2 3682 4.929 11.776 9.277 0.0263 -0.4337 -0.5249 15703TIP3 H1 3683 5.014 11.818 9.290 -0.5035 0.0611 1.7427 15703TIP3 H2 3684 4.867 11.835 9.318 -1.1314 -1.9064 -0.0752 15704TIP3 OH2 3685 8.871 2.158 9.243 -0.4288 0.3163 -0.1003 15704TIP3 H1 3686 8.828 2.076 9.265 0.0637 0.2583 0.7000 15704TIP3 H2 3687 8.959 2.132 9.214 -0.3299 0.5448 -0.0132 15705TIP3 OH2 3688 7.491 5.433 11.628 -0.0045 -0.6001 -0.3136 15705TIP3 H1 3689 7.531 5.346 11.625 1.1409 -0.2442 1.9705 15705TIP3 H2 3690 7.556 5.491 11.588 0.5882 -0.4147 0.8722 15706TIP3 OH2 3691 0.750 10.773 0.479 -0.0446 -0.5591 0.0235 15706TIP3 H1 3692 0.767 10.863 0.451 -0.0597 -0.4515 0.3502 15706TIP3 H2 3693 0.662 10.754 0.447 -0.1981 -0.3181 0.2927 15707TIP3 OH2 3694 5.407 11.574 8.837 0.8432 -0.4559 -0.2514 15707TIP3 H1 3695 5.493 11.601 8.805 0.2674 1.5979 -0.1906 15707TIP3 H2 3696 5.364 11.536 8.761 1.5290 -0.8501 -0.4528 15708TIP3 OH2 3697 4.294 2.270 11.217 0.1174 0.6011 -0.1338 15708TIP3 H1 3698 4.334 2.209 11.277 -0.5073 1.0386 0.7567 15708TIP3 H2 3699 4.200 2.267 11.238 -0.2942 -0.0807 -1.8567 15709TIP3 OH2 3700 2.812 4.506 13.012 -0.0786 0.8449 0.7016 15709TIP3 H1 3701 2.871 4.432 13.032 1.7805 2.2311 0.6143 15709TIP3 H2 3702 2.790 4.494 12.919 -0.1107 0.1943 0.7875 15710TIP3 OH2 3703 11.283 10.308 4.413 -0.5647 -0.0732 0.0144 15710TIP3 H1 3704 11.275 10.238 4.477 0.0753 0.3119 0.5286 15710TIP3 H2 3705 11.276 10.389 4.464 -3.0756 0.2946 -0.7694 15711TIP3 OH2 3706 7.525 8.867 9.338 -0.0793 -0.0359 0.0592 15711TIP3 H1 3707 7.456 8.908 9.390 -0.3917 -0.6499 0.1348 15711TIP3 H2 3708 7.514 8.773 9.352 0.8220 -0.1397 0.1282 15712TIP3 OH2 3709 11.191 9.003 3.785 0.6394 0.3010 -0.3829 15712TIP3 H1 3710 11.167 9.022 3.695 1.7463 3.4394 -0.1522 15712TIP3 H2 3711 11.287 9.007 3.785 0.6281 1.4991 1.0868 15713TIP3 OH2 3712 4.813 1.816 12.343 -0.2356 0.4089 -0.3420 15713TIP3 H1 3713 4.784 1.747 12.402 -1.3631 2.2812 1.4390 15713TIP3 H2 3714 4.789 1.786 12.256 -0.8579 -1.3266 0.3942 15714TIP3 OH2 3715 1.381 4.045 0.772 0.3592 0.4676 0.2690 15714TIP3 H1 3716 1.399 4.062 0.679 -0.0493 1.7450 0.3992 15714TIP3 H2 3717 1.451 3.986 0.800 0.3818 -0.0871 -0.8886 15715TIP3 OH2 3718 11.845 4.227 0.034 0.1625 0.2492 0.2951 15715TIP3 H1 3719 11.915 4.236 -0.031 0.0018 -1.6419 -0.2072 15715TIP3 H2 3720 11.889 4.234 0.118 1.4053 -2.7709 0.0482 15716TIP3 OH2 3721 4.472 4.858 0.627 0.4192 0.1806 0.3092 15716TIP3 H1 3722 4.382 4.886 0.647 0.7241 0.0408 2.0475 15716TIP3 H2 3723 4.467 4.762 0.626 0.7625 0.1238 1.7054 15717TIP3 OH2 3724 9.688 1.602 0.289 -0.1124 -0.2678 0.2355 15717TIP3 H1 3725 9.600 1.603 0.325 -0.7036 0.2479 -1.1450 15717TIP3 H2 3726 9.708 1.509 0.276 -0.9290 -0.3600 -0.4905 15718TIP3 OH2 3727 0.457 5.416 1.073 0.3296 -0.0800 -0.2384 15718TIP3 H1 3728 0.492 5.336 1.111 -0.0298 0.4615 1.3037 15718TIP3 H2 3729 0.367 5.421 1.106 0.0086 0.4277 -1.1546 15719TIP3 OH2 3730 7.482 1.318 3.488 -0.2059 0.0050 0.0351 15719TIP3 H1 3731 7.563 1.324 3.437 -1.6901 -0.7064 -2.5974 15719TIP3 H2 3732 7.412 1.319 3.423 -2.5830 3.4877 2.2975 15720TIP3 OH2 3733 7.539 2.147 4.081 -0.5254 0.3229 0.6415 15720TIP3 H1 3734 7.610 2.206 4.106 -0.3842 1.7108 -2.6430 15720TIP3 H2 3735 7.583 2.063 4.065 0.2624 0.9093 -0.3955 15721TIP3 OH2 3736 4.754 7.427 1.686 -0.3175 0.4587 -0.4810 15721TIP3 H1 3737 4.744 7.514 1.725 1.0570 0.1391 0.6810 15721TIP3 H2 3738 4.669 7.386 1.698 -0.6371 1.2378 0.0150 15722TIP3 OH2 3739 8.865 0.672 12.021 -0.0799 -0.6885 0.1994 15722TIP3 H1 3740 8.904 0.672 11.934 0.8245 -0.4537 0.5931 15722TIP3 H2 3741 8.777 0.709 12.008 0.8965 1.6571 -0.2748 15723TIP3 OH2 3742 5.617 5.262 11.844 0.7202 -0.5435 0.6699 15723TIP3 H1 3743 5.544 5.271 11.905 0.1857 -1.3152 0.1649 15723TIP3 H2 3744 5.578 5.222 11.766 1.5750 -0.4529 0.1857 15724TIP3 OH2 3745 3.481 6.083 11.135 0.1879 -0.1402 0.0178 15724TIP3 H1 3746 3.431 6.107 11.057 -1.1122 1.2602 1.2153 15724TIP3 H2 3747 3.420 6.032 11.188 -0.7236 3.0411 2.2848 15725TIP3 OH2 3748 11.791 6.946 2.735 0.3914 0.1057 -0.7253 15725TIP3 H1 3749 11.735 6.915 2.807 0.7780 0.2680 -0.3510 15725TIP3 H2 3750 11.777 6.883 2.664 -0.5369 0.3371 -0.7616 15726TIP3 OH2 3751 11.722 4.591 12.076 -0.2967 -0.0911 -0.7022 15726TIP3 H1 3752 11.730 4.498 12.052 -0.4772 -0.0556 -0.8986 15726TIP3 H2 3753 11.808 4.628 12.058 0.0849 -0.4379 0.3173 15727TIP3 OH2 3754 3.271 9.318 1.869 -1.0799 -0.5644 0.1232 15727TIP3 H1 3755 3.192 9.267 1.884 -0.5125 -1.2992 0.6717 15727TIP3 H2 3756 3.319 9.313 1.951 -0.1757 -0.6504 -0.3931 15728TIP3 OH2 3757 9.167 8.474 4.782 -0.5605 -0.8216 0.3775 15728TIP3 H1 3758 9.166 8.476 4.686 0.4134 -0.4971 0.3637 15728TIP3 H2 3759 9.090 8.525 4.808 -0.2786 -0.0647 -0.2300 15729TIP3 OH2 3760 4.951 3.104 2.318 -0.0618 0.1892 -0.4566 15729TIP3 H1 3761 4.908 3.176 2.272 -0.8602 -0.6261 -1.0220 15729TIP3 H2 3762 4.896 3.089 2.396 -1.7063 -1.7456 -1.8614 15730TIP3 OH2 3763 10.197 0.350 1.374 -0.2631 0.1668 -0.3332 15730TIP3 H1 3764 10.271 0.290 1.380 0.6283 1.2380 -0.2761 15730TIP3 H2 3765 10.237 0.436 1.362 -1.5258 0.6706 -1.1308 15731TIP3 OH2 3766 5.845 10.091 0.443 -0.5612 0.4993 0.2931 15731TIP3 H1 3767 5.894 10.016 0.477 0.4965 1.4417 0.9200 15731TIP3 H2 3768 5.757 10.080 0.478 -1.1980 -1.8234 -1.7665 15732TIP3 OH2 3769 9.627 11.020 9.631 0.3647 -0.1351 -0.0955 15732TIP3 H1 3770 9.627 10.992 9.722 -1.4026 -0.0478 -0.0295 15732TIP3 H2 3771 9.633 11.115 9.635 0.1144 -0.1209 -0.0628 15733TIP3 OH2 3772 3.701 9.656 3.853 -0.1063 0.2193 -0.1482 15733TIP3 H1 3773 3.793 9.638 3.831 -0.0665 -2.3363 1.5842 15733TIP3 H2 3774 3.651 9.604 3.790 -0.3039 0.4614 -0.1897 15734TIP3 OH2 3775 2.382 7.295 10.729 -0.0735 -0.0353 0.0036 15734TIP3 H1 3776 2.424 7.222 10.776 -1.3253 -1.2162 -0.6317 15734TIP3 H2 3777 2.454 7.338 10.683 0.6182 -1.3194 -0.1740 15735TIP3 OH2 3778 5.093 6.435 12.987 0.9282 0.3027 0.0514 15735TIP3 H1 3779 5.153 6.419 13.059 0.1047 0.5082 0.8077 15735TIP3 H2 3780 5.096 6.530 12.973 0.8746 0.3001 0.0194 15736TIP3 OH2 3781 4.693 4.109 2.086 0.1572 -0.2427 -0.2176 15736TIP3 H1 3782 4.629 4.089 2.154 -0.8863 1.8997 -0.5077 15736TIP3 H2 3783 4.752 4.172 2.126 -0.4513 1.0223 -1.2334 15737TIP3 OH2 3784 4.666 8.035 11.585 0.1158 0.3407 0.5958 15737TIP3 H1 3785 4.574 8.049 11.606 0.7018 0.8332 3.3211 15737TIP3 H2 3786 4.713 8.082 11.654 2.5352 2.7388 -2.3646 15738TIP3 OH2 3787 5.956 5.172 1.968 -0.4123 -0.3666 0.1572 15738TIP3 H1 3788 5.907 5.138 1.893 0.6512 0.5731 -1.0252 15738TIP3 H2 3789 5.914 5.255 1.989 0.2069 0.0994 -0.4007 15739TIP3 OH2 3790 2.115 9.413 8.279 -0.3203 0.1530 0.6945 15739TIP3 H1 3791 2.131 9.388 8.370 -0.5934 1.1549 1.0287 15739TIP3 H2 3792 2.164 9.348 8.228 -3.2987 -2.9328 1.3443 15740TIP3 OH2 3793 7.990 9.286 1.102 0.2521 0.4747 0.2445 15740TIP3 H1 3794 7.966 9.216 1.041 0.3233 -0.3132 1.1011 15740TIP3 H2 3795 8.042 9.346 1.049 1.3265 -0.7972 -0.2122 15741TIP3 OH2 3796 10.806 0.962 1.669 0.0694 0.2445 -0.1668 15741TIP3 H1 3797 10.781 0.935 1.757 1.3163 -0.7806 -0.0961 15741TIP3 H2 3798 10.770 1.050 1.659 0.5597 0.6797 1.6443 15742TIP3 OH2 3799 10.974 11.273 2.158 0.2024 0.4399 0.1884 15742TIP3 H1 3800 10.998 11.249 2.248 -0.7570 1.6617 0.8146 15742TIP3 H2 3801 10.889 11.232 2.144 0.5541 -0.1133 -0.3322 15743TIP3 OH2 3802 8.307 4.804 3.525 -0.5908 0.0693 -0.1923 15743TIP3 H1 3803 8.373 4.872 3.538 1.4891 -1.9127 0.3115 15743TIP3 H2 3804 8.341 4.753 3.452 -0.1893 -2.4589 1.6371 15744TIP3 OH2 3805 7.820 8.485 3.564 -0.1303 0.2451 -0.5002 15744TIP3 H1 3806 7.855 8.502 3.651 -1.0764 0.5841 -0.1710 15744TIP3 H2 3807 7.753 8.552 3.551 -0.2472 -0.0158 -1.3490 15745TIP3 OH2 3808 7.967 9.566 1.265 0.3862 -0.1303 0.4401 15745TIP3 H1 3809 7.882 9.532 1.294 0.7895 -2.1367 -0.5714 15745TIP3 H2 3810 7.998 9.618 1.339 -1.6986 0.6766 0.8250 15746TIP3 OH2 3811 7.589 9.538 9.800 -0.3765 0.2678 -0.3148 15746TIP3 H1 3812 7.619 9.594 9.871 0.9671 -1.2149 0.3688 15746TIP3 H2 3813 7.500 9.566 9.782 -0.3369 1.4455 1.1701 15747TIP3 OH2 3814 3.783 0.561 0.314 -0.8829 0.5300 0.1912 15747TIP3 H1 3815 3.731 0.616 0.373 -0.7919 -0.3307 1.0901 15747TIP3 H2 3816 3.843 0.514 0.371 0.7323 1.3023 -0.8057 15748TIP3 OH2 3817 5.411 0.389 10.507 0.4730 0.2229 -0.3771 15748TIP3 H1 3818 5.397 0.424 10.595 1.1804 -0.6313 0.0938 15748TIP3 H2 3819 5.478 0.321 10.518 -0.6340 -1.0669 -1.2996 15749TIP3 OH2 3820 4.481 4.403 4.637 -0.3578 -0.3691 0.5392 15749TIP3 H1 3821 4.570 4.373 4.659 0.0959 0.6995 0.2495 15749TIP3 H2 3822 4.439 4.327 4.598 0.3928 -0.9330 0.7946 15750TIP3 OH2 3823 0.942 0.131 10.252 -0.0864 0.0897 -0.2367 15750TIP3 H1 3824 1.030 0.169 10.250 0.8504 -1.9836 -1.3674 15750TIP3 H2 3825 0.933 0.093 10.339 -0.3439 1.2811 0.2780 15751TIP3 OH2 3826 2.358 4.996 8.265 -0.0135 0.2160 0.2141 15751TIP3 H1 3827 2.410 4.916 8.261 1.3421 1.0393 0.5226 15751TIP3 H2 3828 2.420 5.065 8.240 -0.8978 1.2697 0.8584 15752TIP3 OH2 3829 2.111 10.534 12.369 -0.1413 -0.5955 -0.3177 15752TIP3 H1 3830 2.019 10.520 12.347 -0.4501 0.0086 0.5434 15752TIP3 H2 3831 2.157 10.527 12.285 -1.2896 1.6706 -1.2077 15753TIP3 OH2 3832 6.836 11.183 11.322 0.1401 -0.2642 -0.4682 15753TIP3 H1 3833 6.853 11.099 11.364 2.1729 -0.9165 -2.3912 15753TIP3 H2 3834 6.920 11.206 11.281 -0.6131 2.2873 -0.7333 15754TIP3 OH2 3835 10.880 3.541 0.167 0.2670 0.1248 0.3677 15754TIP3 H1 3836 10.920 3.577 0.089 0.0319 0.7728 0.5384 15754TIP3 H2 3837 10.835 3.615 0.208 1.2038 0.0353 1.6440 15755TIP3 OH2 3838 1.725 0.770 2.933 0.1908 1.0672 0.0552 15755TIP3 H1 3839 1.640 0.768 2.889 0.6019 -0.3838 -0.7697 15755TIP3 H2 3840 1.708 0.743 3.023 0.0033 -1.4146 -0.6499 15756TIP3 OH2 3841 1.425 1.036 7.985 0.3091 0.0768 -0.8545 15756TIP3 H1 3842 1.339 0.995 7.991 0.1229 0.6892 2.8817 15756TIP3 H2 3843 1.485 0.971 8.022 0.9099 0.8869 -0.3755 15757TIP3 OH2 3844 4.444 0.924 2.587 -0.5892 0.4000 -0.2165 15757TIP3 H1 3845 4.461 0.915 2.494 0.9739 -1.2085 0.1526 15757TIP3 H2 3846 4.527 0.952 2.625 -0.4920 -1.1946 0.9084 15758TIP3 OH2 3847 2.723 2.392 3.388 0.6779 0.1188 0.8037 15758TIP3 H1 3848 2.814 2.368 3.407 1.2779 1.1491 -0.6096 15758TIP3 H2 3849 2.724 2.487 3.382 -0.6658 0.1963 1.5357 15759TIP3 OH2 3850 3.751 5.497 2.469 -0.1020 -0.6712 0.4677 15759TIP3 H1 3851 3.727 5.410 2.435 1.4821 -0.0298 -2.7649 15759TIP3 H2 3852 3.809 5.479 2.542 -0.9305 -2.2808 0.7903 15760TIP3 OH2 3853 2.645 6.927 1.757 -0.0152 0.1729 -0.3373 15760TIP3 H1 3854 2.696 6.933 1.838 0.4405 0.7487 -0.6635 15760TIP3 H2 3855 2.692 6.862 1.704 0.1640 0.4241 -0.4849 15761TIP3 OH2 3856 0.706 7.862 12.518 -0.5387 -0.2288 0.4227 15761TIP3 H1 3857 0.712 7.803 12.593 -1.7095 0.8009 1.3728 15761TIP3 H2 3858 0.619 7.902 12.526 0.0853 1.3664 -0.3679 15762TIP3 OH2 3859 5.676 5.279 4.771 -0.1835 0.9333 -0.1384 15762TIP3 H1 3860 5.760 5.241 4.745 0.1768 1.0132 0.8591 15762TIP3 H2 3861 5.667 5.357 4.717 0.9908 1.6173 0.5989 15763TIP3 OH2 3862 9.822 8.424 0.794 0.4307 0.1869 0.5673 15763TIP3 H1 3863 9.901 8.468 0.763 -0.0273 0.7689 0.2065 15763TIP3 H2 3864 9.830 8.334 0.761 0.1833 0.6680 -0.8755 15764TIP3 OH2 3865 0.927 3.248 11.274 -0.1452 -0.6054 0.3112 15764TIP3 H1 3866 0.868 3.299 11.330 0.6894 0.5862 0.1395 15764TIP3 H2 3867 0.869 3.186 11.229 -1.5802 1.6324 -1.1314 15765TIP3 OH2 3868 0.413 10.644 10.532 -0.4081 0.2803 -0.2058 15765TIP3 H1 3869 0.463 10.715 10.492 -0.1307 0.3266 0.2100 15765TIP3 H2 3870 0.379 10.681 10.614 0.3677 -0.2748 0.3941 15766TIP3 OH2 3871 11.618 11.307 9.251 0.0235 0.6119 0.0022 15766TIP3 H1 3872 11.688 11.293 9.315 0.8760 2.2764 -0.5164 15766TIP3 H2 3873 11.572 11.223 9.247 0.6745 0.1140 1.9055 15767TIP3 OH2 3874 0.454 7.246 2.258 0.2022 0.1810 0.0594 15767TIP3 H1 3875 0.512 7.308 2.302 -1.6775 1.7300 0.4654 15767TIP3 H2 3876 0.454 7.274 2.167 -0.5782 0.7635 0.2267 15768TIP3 OH2 3877 6.231 10.227 3.502 -0.0341 0.1981 0.3271 15768TIP3 H1 3878 6.216 10.314 3.538 0.3534 -0.5690 2.4987 15768TIP3 H2 3879 6.213 10.236 3.408 1.2376 2.8919 0.2492 15769TIP3 OH2 3880 10.832 9.511 4.749 0.0186 -0.0358 -0.3091 15769TIP3 H1 3881 10.818 9.600 4.718 -1.2850 -0.5033 -1.1634 15769TIP3 H2 3882 10.892 9.521 4.823 -0.8483 1.6586 0.2266 15770TIP3 OH2 3883 11.174 9.084 12.701 -0.5270 -0.0773 -0.1085 15770TIP3 H1 3884 11.188 9.163 12.752 -1.3643 0.9566 -1.4115 15770TIP3 H2 3885 11.090 9.049 12.733 -0.7594 0.2390 -0.3731 15771TIP3 OH2 3886 1.235 6.745 11.599 0.0551 -0.1850 0.2164 15771TIP3 H1 3887 1.296 6.744 11.525 -0.4143 -1.2622 -0.1775 15771TIP3 H2 3888 1.256 6.666 11.648 -1.5403 -1.0340 -0.3880 15772TIP3 OH2 3889 5.915 8.416 2.212 -0.2405 -0.1208 -0.0746 15772TIP3 H1 3890 6.007 8.407 2.237 0.0965 -1.1772 -1.5676 15772TIP3 H2 3891 5.906 8.509 2.188 -0.1270 0.4849 2.0279 15773TIP3 OH2 3892 8.137 4.260 10.281 -0.2140 0.0805 0.1717 15773TIP3 H1 3893 8.137 4.224 10.193 2.2249 0.2590 0.0191 15773TIP3 H2 3894 8.143 4.355 10.268 0.1607 0.1077 0.5214 15774TIP3 OH2 3895 3.905 1.303 2.426 0.2053 0.0337 0.1565 15774TIP3 H1 3896 3.894 1.215 2.389 -0.3481 1.0564 -2.3414 15774TIP3 H2 3897 3.840 1.357 2.380 0.8142 1.8327 1.2968 15775TIP3 OH2 3898 6.225 2.275 0.832 -0.3784 0.5145 0.7516 15775TIP3 H1 3899 6.281 2.335 0.783 -0.0969 0.5122 1.0643 15775TIP3 H2 3900 6.141 2.278 0.787 -0.3900 1.1997 0.8006 15776TIP3 OH2 3901 10.099 9.874 2.392 -0.1358 -0.0182 -0.2481 15776TIP3 H1 3902 10.178 9.915 2.356 0.2223 -0.5053 -0.0321 15776TIP3 H2 3903 10.028 9.934 2.370 0.5851 1.5084 1.4152 15777TIP3 OH2 3904 6.826 3.768 12.266 0.5544 -0.4632 0.3680 15777TIP3 H1 3905 6.783 3.825 12.330 -0.1378 0.5134 -0.9062 15777TIP3 H2 3906 6.755 3.741 12.207 1.3202 -0.5291 -0.5596 15778TIP3 OH2 3907 5.325 6.863 12.610 -0.0625 0.2158 -0.5113 15778TIP3 H1 3908 5.399 6.918 12.633 -0.3295 -0.0858 1.1867 15778TIP3 H2 3909 5.352 6.775 12.636 -0.8778 0.0558 -0.1894 15779TIP3 OH2 3910 2.697 3.415 4.504 -0.2162 -0.2071 0.4179 15779TIP3 H1 3911 2.639 3.458 4.567 -0.0227 0.7286 -0.0326 15779TIP3 H2 3912 2.716 3.482 4.439 0.4174 -0.8627 -0.0880 15780TIP3 OH2 3913 11.164 2.406 9.557 -0.2894 -1.0331 0.3672 15780TIP3 H1 3914 11.166 2.500 9.543 -1.2043 -1.0006 0.4005 15780TIP3 H2 3915 11.128 2.395 9.645 -1.5783 -1.4440 -0.1931 15781TIP3 OH2 3916 9.934 7.976 1.421 0.0461 0.0120 -0.3207 15781TIP3 H1 3917 9.888 7.892 1.424 -1.2567 0.7267 0.3587 15781TIP3 H2 3918 9.954 7.988 1.328 0.3100 -1.0715 -0.4208 15782TIP3 OH2 3919 5.660 10.353 1.479 -0.5845 -0.3226 0.2378 15782TIP3 H1 3920 5.590 10.379 1.419 -2.5971 -3.5659 0.9082 15782TIP3 H2 3921 5.635 10.391 1.564 -1.6880 -1.5760 0.5044 15783TIP3 OH2 3922 1.196 7.111 2.574 -0.1503 0.2896 0.0860 15783TIP3 H1 3923 1.173 7.040 2.634 -0.2500 0.4936 0.2909 15783TIP3 H2 3924 1.147 7.091 2.494 -0.3156 0.2240 0.2033 15784TIP3 OH2 3925 4.261 11.236 4.210 0.9020 0.4083 0.1150 15784TIP3 H1 3926 4.258 11.154 4.162 -0.0040 -0.3366 1.3817 15784TIP3 H2 3927 4.197 11.225 4.281 1.2637 1.9363 0.7200 15785TIP3 OH2 3928 1.110 9.672 9.627 -0.4006 -0.3496 0.3138 15785TIP3 H1 3929 1.132 9.641 9.715 0.1794 -0.0147 0.2917 15785TIP3 H2 3930 1.112 9.593 9.573 -2.1073 -0.7988 0.8281 15786TIP3 OH2 3931 4.883 8.748 10.037 0.4228 -0.3706 0.1991 15786TIP3 H1 3932 4.920 8.835 10.044 1.2975 -0.5241 -1.7134 15786TIP3 H2 3933 4.794 8.756 10.072 0.2642 1.4518 -0.5329 15787TIP3 OH2 3934 8.378 3.870 3.330 0.4516 0.7304 0.3871 15787TIP3 H1 3935 8.445 3.882 3.397 1.9561 3.9893 -1.4529 15787TIP3 H2 3936 8.322 3.948 3.338 -2.3775 -1.1725 0.9075 15788TIP3 OH2 3937 8.113 7.469 3.955 -0.0221 0.5123 0.0053 15788TIP3 H1 3938 8.128 7.563 3.970 3.2954 0.4498 -1.8217 15788TIP3 H2 3939 8.200 7.430 3.961 -0.7710 -1.8922 -2.4949 15789TIP3 OH2 3940 11.779 1.031 10.250 -0.1257 0.4931 -0.6167 15789TIP3 H1 3941 11.867 1.051 10.281 -0.5329 1.0020 0.2723 15789TIP3 H2 3942 11.722 1.056 10.323 -1.1100 1.3331 -1.6442 15790TIP3 OH2 3943 9.115 11.474 1.948 -0.3584 0.8372 0.2996 15790TIP3 H1 3944 9.045 11.410 1.958 1.3677 -1.1963 0.2798 15790TIP3 H2 3945 9.104 11.508 1.859 -0.3685 -0.7441 -0.3537 15791TIP3 OH2 3946 9.275 6.004 0.420 0.2246 0.2508 0.5178 15791TIP3 H1 3947 9.192 6.052 0.410 -0.6525 -1.1522 0.8828 15791TIP3 H2 3948 9.306 6.028 0.507 0.0880 0.6011 0.4728 15792TIP3 OH2 3949 0.616 4.487 12.161 0.4611 -0.1572 1.0078 15792TIP3 H1 3950 0.559 4.558 12.189 0.1455 0.2618 -0.5775 15792TIP3 H2 3951 0.699 4.529 12.141 0.5181 -0.3506 0.8330 15793TIP3 OH2 3952 11.895 9.124 3.735 0.7193 -0.2560 0.0253 15793TIP3 H1 3953 11.841 9.045 3.736 1.4080 -0.7515 -0.3565 15793TIP3 H2 3954 11.847 9.185 3.679 0.5455 -0.6758 -0.2899 15794TIP3 OH2 3955 3.083 8.473 12.453 0.6015 -0.5054 0.6818 15794TIP3 H1 3956 3.133 8.435 12.526 -1.0465 -0.9754 1.6272 15794TIP3 H2 3957 3.086 8.406 12.385 1.2643 -0.5223 0.7209 15795TIP3 OH2 3958 6.397 10.326 1.065 0.2686 0.3140 -0.0224 15795TIP3 H1 3959 6.409 10.236 1.093 -1.2752 0.3540 0.8963 15795TIP3 H2 3960 6.345 10.367 1.135 -0.4279 1.4596 -1.1521 15796TIP3 OH2 3961 6.646 9.051 1.322 0.0152 -0.6876 -0.1438 15796TIP3 H1 3962 6.665 9.064 1.415 -0.4788 0.9981 -0.2537 15796TIP3 H2 3963 6.556 9.017 1.320 0.9150 -3.3035 0.0835 15797TIP3 OH2 3964 7.056 1.031 8.829 -1.1114 -0.3785 -0.4717 15797TIP3 H1 3965 7.095 1.002 8.746 -2.6701 -1.4100 -0.8918 15797TIP3 H2 3966 7.034 0.950 8.875 -0.6506 0.1861 0.7902 15798TIP3 OH2 3967 8.441 9.888 9.585 0.0385 -0.1100 0.1582 15798TIP3 H1 3968 8.425 9.840 9.503 -0.0616 1.7131 -0.9440 15798TIP3 H2 3969 8.365 9.946 9.593 1.5900 2.1080 -0.2693 15799TIP3 OH2 3970 5.959 3.083 3.455 0.7489 -0.0818 0.2553 15799TIP3 H1 3971 5.899 3.077 3.381 -0.3290 -0.2789 1.1202 15799TIP3 H2 3972 6.045 3.067 3.417 0.2673 0.2323 -1.0196 15800TIP3 OH2 3973 7.998 3.766 0.887 -0.0011 0.2307 0.1901 15800TIP3 H1 3974 8.021 3.726 0.971 -1.4103 -0.6549 0.2043 15800TIP3 H2 3975 7.946 3.843 0.911 -1.8753 -0.9663 0.1805 15801TIP3 OH2 3976 4.831 5.123 0.312 -1.0980 -0.3281 -0.6043 15801TIP3 H1 3977 4.777 5.131 0.391 -2.3685 -0.0640 -1.4715 15801TIP3 H2 3978 4.917 5.097 0.345 -1.0086 1.7924 1.0466 15802TIP3 OH2 3979 8.318 4.477 12.826 1.0353 -0.1083 0.5037 15802TIP3 H1 3980 8.269 4.514 12.752 -0.0221 0.1141 1.2928 15802TIP3 H2 3981 8.315 4.382 12.812 0.3120 -0.0993 0.5749 15803TIP3 OH2 3982 3.126 4.673 3.405 0.2448 -0.0174 -0.0663 15803TIP3 H1 3983 3.047 4.702 3.360 0.2227 0.8226 0.5040 15803TIP3 H2 3984 3.197 4.722 3.363 0.3569 -0.1088 0.0162 15804TIP3 OH2 3985 0.468 8.172 3.466 0.2635 -0.2855 -0.4201 15804TIP3 H1 3986 0.510 8.086 3.469 1.3910 0.2267 -1.0801 15804TIP3 H2 3987 0.380 8.154 3.433 0.4723 -1.1970 -0.5020 15805TIP3 OH2 3988 8.410 6.094 1.307 0.0458 -0.2664 -0.0933 15805TIP3 H1 3989 8.456 6.176 1.326 -1.3419 0.3639 0.7000 15805TIP3 H2 3990 8.477 6.037 1.271 1.0619 1.2022 -0.6348 15806TIP3 OH2 3991 9.317 8.980 9.034 0.3048 0.5103 -0.5481 15806TIP3 H1 3992 9.301 8.925 9.110 2.0414 -0.1854 -0.6525 15806TIP3 H2 3993 9.346 9.064 9.071 1.0554 0.2036 -0.4238 15807TIP3 OH2 3994 9.092 10.235 11.320 -0.1930 0.0362 0.2366 15807TIP3 H1 3995 9.099 10.146 11.355 2.4104 0.0983 0.0919 15807TIP3 H2 3996 9.171 10.246 11.266 -1.4929 1.7396 -1.4338 15808TIP3 OH2 3997 3.878 1.651 9.639 -0.4234 -1.0022 0.0018 15808TIP3 H1 3998 3.972 1.665 9.622 0.2873 -2.2706 2.4708 15808TIP3 H2 3999 3.836 1.731 9.608 1.7163 0.4423 0.5839 15809TIP3 OH2 4000 0.899 7.422 11.304 -0.3306 -0.2439 -0.0013 15809TIP3 H1 4001 0.814 7.452 11.336 -0.0818 0.6838 -0.1763 15809TIP3 H2 4002 0.881 7.336 11.265 -1.1087 -0.2345 0.3215 15810TIP3 OH2 4003 9.245 1.894 3.019 -0.0755 0.1688 -0.2430 15810TIP3 H1 4004 9.181 1.956 2.986 -1.2216 -0.9671 -0.2212 15810TIP3 H2 4005 9.246 1.907 3.114 -1.0149 -0.4720 -0.1340 15811TIP3 OH2 4006 2.366 9.606 12.770 -0.4697 -0.8770 0.0039 15811TIP3 H1 4007 2.368 9.635 12.679 0.7730 0.5610 0.4486 15811TIP3 H2 4008 2.425 9.530 12.772 1.0214 0.2306 -0.0707 15812TIP3 OH2 4009 1.271 1.540 3.278 -0.4709 -0.5111 0.1699 15812TIP3 H1 4010 1.333 1.560 3.348 -0.8393 -0.5580 0.5137 15812TIP3 H2 4011 1.301 1.591 3.203 2.2558 -3.3167 -0.9003 15813TIP3 OH2 4012 0.626 1.401 9.591 0.2375 -0.3823 -0.0364 15813TIP3 H1 4013 0.706 1.411 9.539 1.0540 -0.4430 1.1634 15813TIP3 H2 4014 0.652 1.428 9.679 -1.6052 1.6373 -0.0266 15814TIP3 OH2 4015 5.715 4.496 12.750 0.4354 0.4194 0.6246 15814TIP3 H1 4016 5.770 4.493 12.828 -1.1065 0.3519 1.7820 15814TIP3 H2 4017 5.675 4.409 12.745 -0.0204 0.6462 0.1965 15815TIP3 OH2 4018 4.789 1.716 12.729 -0.0717 0.1445 0.5445 15815TIP3 H1 4019 4.876 1.753 12.713 -0.2729 0.1769 -0.5726 15815TIP3 H2 4020 4.729 1.784 12.699 -0.4794 -0.0237 0.9802 15816TIP3 OH2 4021 11.266 4.562 11.661 0.3577 0.1038 0.4773 15816TIP3 H1 4022 11.219 4.549 11.743 1.9708 -0.1902 1.4107 15816TIP3 H2 4023 11.358 4.551 11.685 0.8922 0.4053 -1.3067 15817TIP3 OH2 4024 7.059 3.319 1.588 0.7180 0.0890 -0.0845 15817TIP3 H1 4025 7.013 3.333 1.671 1.9564 -0.0023 0.6407 15817TIP3 H2 4026 7.038 3.228 1.564 -2.3779 1.0803 -1.6664 15818TIP3 OH2 4027 4.307 1.339 8.157 0.2501 -0.2010 -0.5476 15818TIP3 H1 4028 4.212 1.343 8.169 0.1542 0.3051 -1.4136 15818TIP3 H2 4029 4.325 1.402 8.087 1.2353 -0.2391 -0.3398 15819TIP3 OH2 4030 6.454 0.760 2.752 -0.0083 -0.0451 -0.1044 15819TIP3 H1 4031 6.453 0.807 2.836 1.7657 1.3272 -0.7944 15819TIP3 H2 4032 6.528 0.798 2.704 0.7523 -2.7127 -1.2237 15820TIP3 OH2 4033 10.143 0.655 0.252 0.3830 -0.4608 0.2710 15820TIP3 H1 4034 10.120 0.563 0.240 -0.5330 0.0969 -3.1267 15820TIP3 H2 4035 10.234 0.654 0.281 0.4727 -2.4114 -0.0052 15821TIP3 OH2 4036 6.380 10.962 0.534 -0.2190 -0.0414 -0.0742 15821TIP3 H1 4037 6.327 11.039 0.515 -1.8562 -1.0981 0.0172 15821TIP3 H2 4038 6.365 10.944 0.626 -0.6491 -1.0423 -0.3268 15822TIP3 OH2 4039 8.955 2.042 1.965 0.3237 -0.5664 -0.0588 15822TIP3 H1 4040 9.049 2.044 1.983 0.3157 -1.2016 0.0861 15822TIP3 H2 4041 8.915 2.016 2.048 -0.2083 2.0363 0.5891 15823TIP3 OH2 4042 0.116 4.489 9.704 0.0190 -0.0773 -0.6267 15823TIP3 H1 4043 0.045 4.450 9.653 -0.2276 -0.6728 0.1478 15823TIP3 H2 4044 0.196 4.451 9.667 -0.1697 -0.6532 -0.4636 15824TIP3 OH2 4045 4.694 3.359 0.760 -0.5762 -0.2575 0.3639 15824TIP3 H1 4046 4.628 3.292 0.776 -0.8815 0.0607 0.4531 15824TIP3 H2 4047 4.754 3.352 0.834 -1.2463 0.3292 0.9714 15825TIP3 OH2 4048 8.224 4.801 2.052 -0.1844 -0.2743 -0.2077 15825TIP3 H1 4049 8.300 4.743 2.042 -0.8455 -1.3018 0.5136 15825TIP3 H2 4050 8.187 4.807 1.964 0.8706 0.4667 -0.6270 15826TIP3 OH2 4051 6.026 11.725 10.491 -0.3829 0.3529 -0.0756 15826TIP3 H1 4052 6.068 11.778 10.558 -0.4829 1.9287 -1.1845 15826TIP3 H2 4053 6.024 11.637 10.527 0.1577 1.0224 1.6873 15827TIP3 OH2 4054 1.646 5.922 9.725 -0.5514 0.2894 0.2474 15827TIP3 H1 4055 1.713 5.898 9.660 -1.2880 -0.9595 -0.0881 15827TIP3 H2 4056 1.683 5.892 9.808 -1.2200 -1.6706 -0.0995 15828TIP3 OH2 4057 4.199 3.891 12.178 -0.1246 -0.4749 0.7133 15828TIP3 H1 4058 4.263 3.851 12.237 0.0682 -2.0148 -0.4749 15828TIP3 H2 4059 4.115 3.851 12.203 -0.0729 -0.9833 0.1031 15829TIP3 OH2 4060 6.814 3.318 0.570 0.4051 0.0072 -0.0012 15829TIP3 H1 4061 6.864 3.281 0.497 -1.4770 -1.0398 -0.8297 15829TIP3 H2 4062 6.853 3.404 0.585 1.3659 -0.0882 -1.6897 15830TIP3 OH2 4063 3.533 11.744 0.874 0.7377 -0.2503 -0.3134 15830TIP3 H1 4064 3.496 11.664 0.908 -0.8461 0.9198 0.8504 15830TIP3 H2 4065 3.622 11.720 0.846 0.7090 -2.1191 1.0530 15831TIP3 OH2 4066 2.705 3.134 8.435 0.5946 0.2488 0.4813 15831TIP3 H1 4067 2.665 3.193 8.372 0.8344 0.6124 0.6668 15831TIP3 H2 4068 2.799 3.150 8.426 0.7120 -0.5822 0.0576 15832TIP3 OH2 4069 4.183 9.650 11.502 0.0975 -0.0369 -0.1807 15832TIP3 H1 4070 4.109 9.601 11.468 0.2347 0.7772 -1.7388 15832TIP3 H2 4071 4.178 9.735 11.458 1.7273 0.1811 -0.0149 15833TIP3 OH2 4072 1.389 4.306 12.305 -0.0808 0.1793 0.1789 15833TIP3 H1 4073 1.410 4.392 12.269 -0.3230 -0.3917 -1.3988 15833TIP3 H2 4074 1.466 4.253 12.287 -0.7238 -0.4706 -0.7324 15834TIP3 OH2 4075 6.398 8.644 2.247 0.0125 0.1459 0.4648 15834TIP3 H1 4076 6.408 8.739 2.240 -0.8430 0.4770 2.8939 15834TIP3 H2 4077 6.483 8.610 2.219 0.7170 1.6808 0.6023 15835TIP3 OH2 4078 6.258 5.128 3.510 0.2018 0.3866 0.0435 15835TIP3 H1 4079 6.276 5.129 3.604 0.1333 1.5348 0.0565 15835TIP3 H2 4080 6.340 5.159 3.470 -0.3157 1.5374 -0.1580 15836TIP3 OH2 4081 3.413 6.848 11.426 0.1040 0.1232 -0.4303 15836TIP3 H1 4082 3.373 6.835 11.340 0.5769 -1.8500 -0.4190 15836TIP3 H2 4083 3.352 6.805 11.487 -0.2434 1.5257 0.2359 15837TIP3 OH2 4084 2.917 5.818 2.908 -0.2094 -0.0954 0.0436 15837TIP3 H1 4085 2.862 5.886 2.945 1.3391 0.0283 2.3226 15837TIP3 H2 4086 3.001 5.861 2.893 -0.0150 -0.8407 -1.1284 15838TIP3 OH2 4087 4.686 0.176 4.678 0.0198 -0.3591 -0.2649 15838TIP3 H1 4088 4.628 0.205 4.608 -0.2440 0.9397 0.4618 15838TIP3 H2 4089 4.773 0.204 4.651 0.4406 -2.6653 -1.5504 15839TIP3 OH2 4090 9.060 3.115 10.404 0.2451 0.0316 -0.1070 15839TIP3 H1 4091 9.022 3.200 10.383 0.3009 0.1940 0.4166 15839TIP3 H2 4092 9.067 3.116 10.500 -0.5216 -0.8875 -0.0284 15840TIP3 OH2 4093 7.167 10.618 12.728 -0.2808 0.8393 0.3570 15840TIP3 H1 4094 7.246 10.592 12.775 0.7452 1.3044 -1.0314 15840TIP3 H2 4095 7.111 10.659 12.794 0.8401 0.9403 1.2668 15841TIP3 OH2 4096 7.916 4.956 12.138 -0.3490 -0.2158 -0.0602 15841TIP3 H1 4097 7.971 5.033 12.157 1.0643 -1.0041 -0.7453 15841TIP3 H2 4098 7.977 4.893 12.101 -1.5973 -1.4728 -0.0355 15842TIP3 OH2 4099 3.704 9.414 8.480 0.4670 -0.3965 -0.0480 15842TIP3 H1 4100 3.653 9.351 8.430 -2.2657 2.0119 -0.5286 15842TIP3 H2 4101 3.759 9.458 8.416 -0.4022 0.2665 -0.3378 15843TIP3 OH2 4102 10.691 11.590 9.991 -0.2312 0.1727 -0.4831 15843TIP3 H1 4103 10.756 11.618 10.056 0.1578 1.1936 -1.2713 15843TIP3 H2 4104 10.608 11.592 10.038 0.0293 0.9612 -0.0252 15844TIP3 OH2 4105 6.449 2.928 4.002 0.1522 0.2109 -0.0026 15844TIP3 H1 4106 6.473 2.915 3.911 0.5728 2.9142 -0.3634 15844TIP3 H2 4107 6.528 2.962 4.043 -0.6097 1.0498 0.8363 15845TIP3 OH2 4108 9.506 9.122 10.251 0.2698 0.2761 -0.4445 15845TIP3 H1 4109 9.466 9.155 10.332 -0.3033 2.5944 -1.6062 15845TIP3 H2 4110 9.579 9.182 10.235 0.2366 -0.0274 -1.7863 15846TIP3 OH2 4111 3.269 11.496 12.757 0.5983 -0.0564 0.5573 15846TIP3 H1 4112 3.188 11.447 12.771 1.4992 -1.7131 0.2044 15846TIP3 H2 4113 3.246 11.587 12.778 -1.3934 -0.4412 0.2672 15847TIP3 OH2 4114 4.396 11.215 10.011 -0.5743 0.5310 0.0914 15847TIP3 H1 4115 4.377 11.123 9.993 3.0244 -0.3644 0.2918 15847TIP3 H2 4116 4.365 11.262 9.933 -1.7204 -0.9046 -0.3574 15848TIP3 OH2 4117 1.293 0.886 3.232 0.4938 0.2535 0.0325 15848TIP3 H1 4118 1.332 0.951 3.174 -0.2489 -0.0469 -0.8267 15848TIP3 H2 4119 1.331 0.803 3.206 0.1674 0.1178 -0.0229 15849TIP3 OH2 4120 10.230 11.629 10.970 -0.5080 0.0866 0.0339 15849TIP3 H1 4121 10.281 11.651 10.893 -0.5258 2.7676 0.7133 15849TIP3 H2 4122 10.288 11.648 11.044 -0.9478 -1.1781 0.7369 15850TIP3 OH2 4123 5.012 11.004 12.907 -0.0903 -0.0842 0.3243 15850TIP3 H1 4124 5.021 11.048 12.991 0.4657 -2.7446 1.7925 15850TIP3 H2 4125 5.098 10.964 12.892 -0.7372 -1.2382 -0.5239 15851TIP3 OH2 4126 7.476 4.532 8.536 -0.2474 -0.0841 -0.3837 15851TIP3 H1 4127 7.506 4.504 8.622 -1.3484 0.2413 0.1323 15851TIP3 H2 4128 7.387 4.497 8.529 -0.7454 1.1917 -0.7432 15852TIP3 OH2 4129 5.322 1.265 10.605 -0.3623 0.2300 0.0940 15852TIP3 H1 4130 5.331 1.239 10.696 -2.8178 0.0960 0.3783 15852TIP3 H2 4131 5.296 1.185 10.559 -1.1935 0.7068 -0.3058 15853TIP3 OH2 4132 8.071 2.486 4.365 -0.5535 -0.3432 0.3485 15853TIP3 H1 4133 8.087 2.439 4.447 -0.2437 -1.0009 -0.0824 15853TIP3 H2 4134 8.058 2.417 4.300 -0.5195 0.1711 -0.2085 15854TIP3 OH2 4135 4.909 5.742 12.104 0.2481 -0.0377 0.2036 15854TIP3 H1 4136 4.844 5.810 12.093 0.2724 0.1563 1.2113 15854TIP3 H2 4137 4.885 5.675 12.039 0.2955 0.9561 -0.8743 15855TIP3 OH2 4138 7.771 11.384 11.520 0.2668 -0.3049 -0.5631 15855TIP3 H1 4139 7.832 11.311 11.535 -1.5340 -1.4535 1.7681 15855TIP3 H2 4140 7.765 11.389 11.424 3.3050 -0.6683 -0.8817 15856TIP3 OH2 4141 7.033 0.971 0.156 -0.1007 -0.3046 0.3538 15856TIP3 H1 4142 7.087 1.032 0.207 -0.7045 0.8395 -0.3353 15856TIP3 H2 4143 6.976 0.929 0.221 -0.6665 0.9238 0.6711 15857TIP3 OH2 4144 7.939 9.695 3.251 0.5867 -0.8026 0.5320 15857TIP3 H1 4145 7.911 9.684 3.341 0.7391 0.2658 0.7232 15857TIP3 H2 4146 7.986 9.614 3.230 0.6452 -1.0131 1.4423 15858TIP3 OH2 4147 11.101 3.391 10.927 0.3178 -0.0028 0.0674 15858TIP3 H1 4148 11.105 3.298 10.902 1.7090 -0.9189 3.1096 15858TIP3 H2 4149 11.191 3.411 10.954 -0.6805 0.9966 3.0952 15859TIP3 OH2 4150 3.248 6.668 3.789 0.6231 0.0659 0.2792 15859TIP3 H1 4151 3.280 6.755 3.765 -1.2276 0.7089 0.0086 15859TIP3 H2 4152 3.154 6.671 3.770 0.7362 -2.4488 -1.0521 15860TIP3 OH2 4153 5.054 4.295 0.313 0.0479 -0.4266 -0.6640 15860TIP3 H1 4154 4.976 4.267 0.265 -1.0740 1.3239 0.0335 15860TIP3 H2 4155 5.081 4.218 0.362 0.4415 -1.8786 -3.0412 15861TIP3 OH2 4156 6.810 0.617 1.531 0.2604 -0.2138 0.6995 15861TIP3 H1 4157 6.746 0.550 1.508 -1.4953 1.8254 -0.7635 15861TIP3 H2 4158 6.891 0.568 1.547 -1.0567 -2.6946 0.3011 15862TIP3 OH2 4159 5.937 11.142 9.831 0.4095 -0.0596 -0.2468 15862TIP3 H1 4160 5.950 11.051 9.858 -1.1732 -0.0341 0.7200 15862TIP3 H2 4161 5.879 11.179 9.898 0.9961 1.6609 -0.6339 15863TIP3 OH2 4162 7.115 6.422 9.060 0.3452 0.2864 0.3601 15863TIP3 H1 4163 7.130 6.342 9.112 -0.8809 0.1360 0.5188 15863TIP3 H2 4164 7.056 6.475 9.115 -1.6864 -0.2422 -1.1753 15864TIP3 OH2 4165 7.295 9.076 4.313 -0.3499 -0.1728 0.5317 15864TIP3 H1 4166 7.303 9.153 4.370 0.0260 -1.1292 1.8396 15864TIP3 H2 4167 7.202 9.055 4.314 -0.4611 0.2997 0.1261 15865TIP3 OH2 4168 9.167 5.897 0.930 0.4485 -0.3221 -0.0979 15865TIP3 H1 4169 9.173 5.962 0.861 0.9695 -0.2733 -0.0109 15865TIP3 H2 4170 9.216 5.935 1.003 -1.6821 0.4807 0.9771 15866TIP3 OH2 4171 6.773 3.992 5.089 -0.4788 0.6657 -0.1367 15866TIP3 H1 4172 6.731 3.948 5.163 -0.8985 0.7079 -0.3468 15866TIP3 H2 4173 6.703 4.000 5.024 -0.1512 0.7714 -0.4733 15867TIP3 OH2 4174 10.849 10.828 4.218 -0.2730 0.0021 -0.1868 15867TIP3 H1 4175 10.844 10.840 4.124 1.2518 2.0343 -0.0731 15867TIP3 H2 4176 10.762 10.854 4.250 -0.4533 0.3339 -0.9239 15868TIP3 OH2 4177 4.136 7.473 11.425 -0.3350 0.6250 0.0021 15868TIP3 H1 4178 4.139 7.565 11.451 -0.5950 0.7750 -0.4894 15868TIP3 H2 4179 4.174 7.471 11.337 -2.7966 0.6878 -1.1372 15869TIP3 OH2 4180 7.057 4.941 12.730 0.0342 -0.6093 0.2715 15869TIP3 H1 4181 6.991 4.893 12.780 -1.6120 1.0284 -0.2010 15869TIP3 H2 4182 7.101 4.996 12.795 -1.3408 0.6909 0.1545 15870TIP3 OH2 4183 1.366 4.525 8.708 0.0329 -0.6965 0.3087 15870TIP3 H1 4184 1.273 4.508 8.702 0.2632 -2.7140 1.3758 15870TIP3 H2 4185 1.398 4.521 8.618 -0.8755 -0.1098 -0.0479 15871TIP3 OH2 4186 0.806 2.934 0.342 -0.0802 -0.2548 0.0580 15871TIP3 H1 4187 0.767 2.885 0.269 -0.4649 0.3836 -0.1721 15871TIP3 H2 4188 0.843 2.866 0.399 1.8713 -0.6927 -1.6402 15872TIP3 OH2 4189 0.626 11.430 3.851 0.0586 0.1910 -0.0086 15872TIP3 H1 4190 0.563 11.502 3.856 -0.6582 -0.0656 -3.1029 15872TIP3 H2 4191 0.707 11.466 3.888 -1.1779 1.3831 1.6620 15873TIP3 OH2 4192 6.203 7.728 11.077 0.2860 0.5020 -0.3435 15873TIP3 H1 4193 6.227 7.664 11.010 -0.8622 0.8843 -1.1546 15873TIP3 H2 4194 6.188 7.809 11.029 -0.8019 0.7251 0.3303 15874TIP3 OH2 4195 7.158 7.809 7.949 0.0733 -0.1943 0.0750 15874TIP3 H1 4196 7.113 7.726 7.935 0.8025 -0.6445 0.3525 15874TIP3 H2 4197 7.090 7.875 7.934 -0.2635 -0.7915 -1.2060 15875TIP3 OH2 4198 4.734 9.539 9.102 0.0005 -0.0671 0.4011 15875TIP3 H1 4199 4.799 9.491 9.050 -0.1196 -0.6742 0.8046 15875TIP3 H2 4200 4.766 9.629 9.102 0.3560 -0.1808 -0.1692 15876TIP3 OH2 4201 10.979 7.193 9.447 0.0551 0.0927 0.0144 15876TIP3 H1 4202 10.945 7.197 9.358 2.5837 -0.4102 -1.0356 15876TIP3 H2 4203 11.022 7.108 9.453 0.8265 0.5485 1.3830 15877TIP3 OH2 4204 4.752 8.505 1.228 -0.2576 -0.1474 -0.3252 15877TIP3 H1 4205 4.769 8.599 1.220 0.6126 -0.4501 -2.5457 15877TIP3 H2 4206 4.790 8.466 1.149 0.3472 -2.5225 1.0336 15878TIP3 OH2 4207 6.028 8.733 3.580 0.1759 -0.1526 -0.2772 15878TIP3 H1 4208 6.030 8.671 3.653 -1.1830 -0.7139 -0.6781 15878TIP3 H2 4209 6.048 8.818 3.620 1.8419 -0.7823 0.3224 15879TIP3 OH2 4210 10.784 3.332 0.721 -0.1219 0.3072 -0.7754 15879TIP3 H1 4211 10.825 3.409 0.759 -1.3768 1.1558 -1.0866 15879TIP3 H2 4212 10.701 3.323 0.768 0.8052 -2.0035 0.5938 15880TIP3 OH2 4213 6.757 5.543 10.587 0.1987 0.2341 0.2155 15880TIP3 H1 4214 6.663 5.563 10.583 0.3416 0.8264 -0.4569 15880TIP3 H2 4215 6.765 5.460 10.540 0.0457 0.3465 -0.0169 15881TIP3 OH2 4216 5.843 1.142 7.856 0.2701 0.1091 -0.2922 15881TIP3 H1 4217 5.874 1.073 7.797 -1.9114 -0.5828 -0.7306 15881TIP3 H2 4218 5.867 1.111 7.944 0.1106 -0.7951 -0.5534 15882TIP3 OH2 4219 2.621 0.309 8.831 0.0349 -0.0363 -0.0277 15882TIP3 H1 4220 2.638 0.242 8.896 1.9577 -1.2318 -1.6335 15882TIP3 H2 4221 2.665 0.387 8.865 -1.3231 0.1672 1.3555 15883TIP3 OH2 4222 11.044 11.005 0.545 -0.2072 0.1360 0.0932 15883TIP3 H1 4223 11.081 10.917 0.540 -0.6625 -0.2766 2.6757 15883TIP3 H2 4224 11.022 11.017 0.637 1.3902 3.6068 0.1899 15884TIP3 OH2 4225 0.349 4.695 9.227 0.4690 -0.0250 -0.5466 15884TIP3 H1 4226 0.270 4.722 9.274 -0.2158 -0.9868 -1.1061 15884TIP3 H2 4227 0.411 4.767 9.241 -0.3511 0.5547 0.2540 15885TIP3 OH2 4228 10.438 11.851 2.644 0.3550 0.3349 -0.5259 15885TIP3 H1 4229 10.521 11.857 2.690 -0.9476 -1.0574 2.2117 15885TIP3 H2 4230 10.452 11.783 2.577 1.3598 -0.0349 0.0424 15886TIP3 OH2 4231 10.470 11.037 12.598 -0.6646 0.0708 -0.2662 15886TIP3 H1 4232 10.513 10.952 12.610 0.4256 0.7408 0.9024 15886TIP3 H2 4233 10.502 11.069 12.514 -0.9157 -0.5772 -0.6131 15887TIP3 OH2 4234 11.841 10.823 2.421 -0.2582 0.4821 0.3264 15887TIP3 H1 4235 11.855 10.757 2.489 1.4149 0.7255 0.2668 15887TIP3 H2 4236 11.749 10.846 2.428 -0.5109 -0.7490 1.3642 15888TIP3 OH2 4237 0.542 6.399 12.587 0.3978 -0.1507 -0.0799 15888TIP3 H1 4238 0.521 6.308 12.569 2.9057 -0.8798 0.3133 15888TIP3 H2 4239 0.567 6.435 12.501 0.6970 -0.2229 -0.0244 15889TIP3 OH2 4240 1.236 4.186 3.592 -0.5419 -0.2226 -0.0691 15889TIP3 H1 4241 1.241 4.131 3.513 -1.6388 2.7320 -2.4077 15889TIP3 H2 4242 1.146 4.175 3.623 -0.4696 -0.4653 0.0581 15890TIP3 OH2 4243 7.203 11.567 2.396 -0.1449 -0.0722 -0.1412 15890TIP3 H1 4244 7.187 11.620 2.319 0.2725 -1.4851 -1.2483 15890TIP3 H2 4245 7.219 11.479 2.362 2.5731 -0.2775 1.3244 15891TIP3 OH2 4246 9.416 8.419 4.364 -0.5363 0.2126 0.2721 15891TIP3 H1 4247 9.510 8.430 4.380 -0.0783 0.0241 -1.9361 15891TIP3 H2 4248 9.411 8.343 4.306 -2.1652 -0.4141 1.1704 15892TIP3 OH2 4249 1.726 11.491 0.573 0.5269 -0.3048 -0.1006 15892TIP3 H1 4250 1.703 11.582 0.591 -3.2270 -1.2934 1.1855 15892TIP3 H2 4251 1.761 11.492 0.484 -1.6723 2.1826 -1.0812 15893TIP3 OH2 4252 10.427 9.274 2.921 0.1584 -0.9235 -0.2619 15893TIP3 H1 4253 10.483 9.325 2.979 -0.4315 -0.6652 0.0939 15893TIP3 H2 4254 10.419 9.189 2.964 -1.5080 -0.2598 0.8697 15894TIP3 OH2 4255 9.307 7.484 3.271 -0.6625 -0.2534 0.7571 15894TIP3 H1 4256 9.338 7.532 3.194 -0.3699 1.1537 1.7110 15894TIP3 H2 4257 9.212 7.492 3.267 -0.6938 -0.8122 0.1712 15895TIP3 OH2 4258 2.288 0.408 1.961 -0.3765 0.6547 -0.4471 15895TIP3 H1 4259 2.231 0.381 1.889 -1.3803 2.3086 -0.3306 15895TIP3 H2 4260 2.247 0.488 1.995 1.0394 0.8829 0.8265 15896TIP3 OH2 4261 6.052 1.000 10.486 0.2864 -0.0741 0.3447 15896TIP3 H1 4262 6.001 0.938 10.537 -0.0852 -1.7995 -1.9348 15896TIP3 H2 4263 6.023 1.086 10.516 -1.3032 -1.0039 1.6185 15897TIP3 OH2 4264 5.473 8.547 12.519 0.3360 0.1412 -0.4331 15897TIP3 H1 4265 5.446 8.590 12.438 -0.7384 -1.4809 -0.9869 15897TIP3 H2 4266 5.523 8.471 12.490 1.5873 0.5816 0.5017 15898TIP3 OH2 4267 8.408 3.365 3.233 -0.2913 -0.2780 0.5420 15898TIP3 H1 4268 8.446 3.352 3.147 1.5437 -0.5050 1.3544 15898TIP3 H2 4269 8.335 3.425 3.218 -0.3302 -0.7140 -1.2200 15899TIP3 OH2 4270 4.343 1.649 11.732 -0.2999 -0.2705 -0.2322 15899TIP3 H1 4271 4.302 1.717 11.785 -2.7344 -0.6677 -1.4929 15899TIP3 H2 4272 4.411 1.613 11.789 -1.0274 1.1025 1.6131 15900TIP3 OH2 4273 0.471 8.088 2.823 -0.1893 -0.8911 -0.2821 15900TIP3 H1 4274 0.495 8.166 2.873 0.5108 -0.1308 -1.7377 15900TIP3 H2 4275 0.519 8.096 2.740 -1.2832 -2.1050 -1.0915 15901TIP3 OH2 4276 10.714 5.504 1.715 0.2428 -0.8017 -0.1136 15901TIP3 H1 4277 10.722 5.581 1.772 2.9659 -1.9248 1.1641 15901TIP3 H2 4278 10.677 5.539 1.633 -0.6622 1.4391 1.1625 15902TIP3 OH2 4279 9.846 7.017 12.174 -0.3014 -0.1067 -0.0266 15902TIP3 H1 4280 9.919 6.962 12.201 -0.5196 -0.0895 0.6212 15902TIP3 H2 4281 9.852 7.020 12.078 0.7575 0.1925 0.0366 15903TIP3 OH2 4282 1.128 1.507 8.774 -0.0066 0.3179 0.0986 15903TIP3 H1 4283 1.167 1.421 8.787 -0.3200 0.0366 -0.7357 15903TIP3 H2 4284 1.186 1.551 8.711 -0.3865 0.3312 -0.2507 15904TIP3 OH2 4285 11.173 11.643 2.271 0.0764 -0.2095 0.1361 15904TIP3 H1 4286 11.223 11.717 2.237 1.0003 -0.3696 1.0975 15904TIP3 H2 4287 11.187 11.573 2.207 0.4540 -0.0165 0.0049 15905TIP3 OH2 4288 8.237 1.469 3.599 -0.2745 -0.2311 -0.4770 15905TIP3 H1 4289 8.283 1.529 3.540 -0.0407 -0.6394 -0.7131 15905TIP3 H2 4290 8.277 1.384 3.583 2.0667 0.1119 2.5305 15906TIP3 OH2 4291 4.462 8.800 2.995 -0.0741 -0.0439 0.2135 15906TIP3 H1 4292 4.478 8.781 2.902 -1.0202 -0.7949 0.1868 15906TIP3 H2 4293 4.386 8.746 3.018 1.3624 -1.4580 1.9751 15907TIP3 OH2 4294 5.292 6.525 4.343 0.4700 0.1523 0.1412 15907TIP3 H1 4295 5.335 6.444 4.369 1.3783 0.4731 -0.3420 15907TIP3 H2 4296 5.311 6.587 4.414 -0.0543 0.0146 0.4114 15908TIP3 OH2 4297 0.872 2.130 9.208 -0.0706 0.1420 -0.1122 15908TIP3 H1 4298 0.920 2.088 9.279 0.0215 0.1365 -0.1771 15908TIP3 H2 4299 0.812 2.062 9.177 -1.1622 0.5905 0.9270 15909TIP3 OH2 4300 2.000 3.644 11.097 0.7230 0.0361 -0.2287 15909TIP3 H1 4301 1.953 3.618 11.177 0.4167 1.8090 0.2063 15909TIP3 H2 4302 2.056 3.716 11.125 0.3173 0.9516 -1.6836 15910TIP3 OH2 4303 4.592 5.918 11.344 0.6662 0.3023 0.5684 15910TIP3 H1 4304 4.669 5.864 11.326 -0.0900 -0.6616 0.1881 15910TIP3 H2 4305 4.574 5.903 11.437 0.4368 -0.1435 0.4566 15911TIP3 OH2 4306 4.300 4.465 3.357 -0.7882 0.1920 -0.0124 15911TIP3 H1 4307 4.231 4.477 3.422 -0.6712 -0.5776 0.2729 15911TIP3 H2 4308 4.302 4.547 3.308 -0.1945 1.1894 1.5932 15912TIP3 OH2 4309 9.123 11.870 0.962 -0.2553 0.5072 0.8669 15912TIP3 H1 4310 9.152 11.878 0.872 0.6447 -0.6400 1.0298 15912TIP3 H2 4311 9.031 11.894 0.960 -0.5738 -0.7169 -0.5892 15913TIP3 OH2 4312 4.537 7.607 10.218 0.0651 0.4448 -0.1498 15913TIP3 H1 4313 4.599 7.666 10.176 -0.5055 1.1159 -0.0793 15913TIP3 H2 4314 4.549 7.623 10.312 0.1037 0.2427 -0.1196 15914TIP3 OH2 4315 4.597 5.129 8.029 0.0695 0.6581 -0.0448 15914TIP3 H1 4316 4.551 5.081 7.960 0.8723 -3.1742 1.8330 15914TIP3 H2 4317 4.534 5.133 8.101 0.4957 1.2975 0.3028 15915TIP3 OH2 4318 11.183 8.487 1.889 0.1065 0.1724 0.6162 15915TIP3 H1 4319 11.089 8.504 1.885 0.3850 1.5833 -0.5630 15915TIP3 H2 4320 11.193 8.403 1.844 -0.3557 1.1350 -1.3885 15916TIP3 OH2 4321 5.579 8.071 4.150 0.5531 -0.4116 -0.8579 15916TIP3 H1 4322 5.620 8.119 4.222 -0.6988 -0.1873 -0.2859 15916TIP3 H2 4323 5.486 8.090 4.157 0.3275 -0.9001 -2.1575 15917TIP3 OH2 4324 10.455 4.188 3.980 0.2946 0.1089 -0.0968 15917TIP3 H1 4325 10.470 4.114 3.921 -1.7808 0.0959 -0.6614 15917TIP3 H2 4326 10.445 4.147 4.067 -2.6967 -0.5777 -0.6530 15918TIP3 OH2 4327 10.160 8.685 2.906 0.2465 0.0588 -0.0096 15918TIP3 H1 4328 10.157 8.591 2.920 0.5759 0.0262 -0.1523 15918TIP3 H2 4329 10.068 8.713 2.911 0.1187 -0.3118 -0.2842 15919TIP3 OH2 4330 8.797 11.323 12.459 0.4793 0.3163 0.0748 15919TIP3 H1 4331 8.889 11.299 12.447 -0.0485 -1.6394 -0.5409 15919TIP3 H2 4332 8.761 11.254 12.515 -0.3935 1.6098 1.1600 15920TIP3 OH2 4333 2.154 4.374 12.402 0.2631 0.1862 0.3740 15920TIP3 H1 4334 2.188 4.289 12.428 -1.4138 -0.1679 1.6060 15920TIP3 H2 4335 2.121 4.413 12.484 -0.2233 1.4293 -0.3801 15921TIP3 OH2 4336 7.649 0.620 0.951 -0.5773 -0.6303 -0.1147 15921TIP3 H1 4337 7.585 0.666 0.897 -0.7047 -1.7245 -0.9448 15921TIP3 H2 4338 7.650 0.531 0.916 -1.4566 -1.7119 2.3770 15922TIP3 OH2 4339 1.591 11.437 2.221 -0.1544 -0.4674 -0.0457 15922TIP3 H1 4340 1.600 11.360 2.277 -1.7080 0.5071 1.6601 15922TIP3 H2 4341 1.500 11.466 2.234 0.6698 2.3004 0.3160 15923TIP3 OH2 4342 3.826 9.065 11.112 0.2299 0.3030 -0.0121 15923TIP3 H1 4343 3.846 9.098 11.200 0.5661 0.6850 -0.2286 15923TIP3 H2 4344 3.816 8.971 11.123 0.2694 0.3480 0.4357 15924TIP3 OH2 4345 0.808 1.039 1.248 0.1983 -0.0126 0.4573 15924TIP3 H1 4346 0.839 1.056 1.159 -1.2945 0.3541 -0.0222 15924TIP3 H2 4347 0.876 1.076 1.304 0.0254 1.9830 -0.5532 15925TIP3 OH2 4348 7.944 4.568 3.377 0.3345 -0.6709 -0.4244 15925TIP3 H1 4349 8.013 4.569 3.310 1.0042 -1.8308 0.2128 15925TIP3 H2 4350 7.990 4.545 3.458 -0.2580 1.7402 0.7025 15926TIP3 OH2 4351 10.701 4.205 4.524 -0.4496 -0.6920 0.2514 15926TIP3 H1 4352 10.613 4.243 4.515 -0.8403 -1.2854 1.3922 15926TIP3 H2 4353 10.695 4.122 4.476 -0.5162 -0.7466 0.3548 15927TIP3 OH2 4354 4.646 10.092 2.914 0.7697 0.7595 -0.3546 15927TIP3 H1 4355 4.665 10.019 2.854 2.7091 0.5272 0.5001 15927TIP3 H2 4356 4.583 10.055 2.976 3.6766 -1.1852 1.7059 15928TIP3 OH2 4357 8.075 6.174 1.582 -0.6665 -0.7487 -0.3937 15928TIP3 H1 4358 8.020 6.128 1.646 -3.1348 -0.3683 -2.1045 15928TIP3 H2 4359 8.084 6.112 1.510 -2.9964 0.8233 -2.1963 15929TIP3 OH2 4360 7.224 0.969 4.330 -0.4113 -0.5200 -0.0404 15929TIP3 H1 4361 7.276 1.033 4.379 -1.3675 0.8840 -0.7664 15929TIP3 H2 4362 7.284 0.932 4.266 0.3914 -1.0472 0.9944 15930TIP3 OH2 4363 9.013 3.314 12.781 0.1993 0.2930 -0.0099 15930TIP3 H1 4364 9.002 3.348 12.870 0.7966 -0.4644 0.3616 15930TIP3 H2 4365 9.090 3.359 12.747 0.6843 -0.2867 0.2977 15931TIP3 OH2 4366 1.002 5.997 3.664 0.5407 0.5454 -0.7150 15931TIP3 H1 4367 0.908 5.985 3.648 0.2222 1.7014 0.1536 15931TIP3 H2 4368 1.041 6.002 3.577 -0.6103 2.9776 -1.1635 15932TIP3 OH2 4369 9.653 2.283 4.614 -0.0744 0.1282 -0.6340 15932TIP3 H1 4370 9.652 2.293 4.519 0.0610 -0.9326 -0.7545 15932TIP3 H2 4371 9.745 2.283 4.638 -0.0799 -0.4461 -0.6023 15933TIP3 OH2 4372 7.500 10.340 2.167 0.2593 -0.6497 -0.2544 15933TIP3 H1 4373 7.466 10.406 2.227 -0.4198 -2.7187 1.7854 15933TIP3 H2 4374 7.580 10.308 2.210 1.5721 -0.0094 -2.0751 15934TIP3 OH2 4375 5.373 3.429 2.875 -0.1894 -0.7571 0.7573 15934TIP3 H1 4376 5.303 3.403 2.935 -1.9018 2.3094 0.2949 15934TIP3 H2 4377 5.343 3.400 2.789 -1.0551 0.7284 0.5320 15935TIP3 OH2 4378 7.112 11.451 3.466 0.8300 -0.3271 -0.5745 15935TIP3 H1 4379 7.030 11.405 3.486 1.3381 -2.1413 -2.3169 15935TIP3 H2 4380 7.090 11.509 3.394 0.4459 1.4755 0.9164 15936TIP3 OH2 4381 7.114 9.869 8.391 -0.5506 -0.2467 -0.0207 15936TIP3 H1 4382 7.025 9.898 8.413 -1.1436 -1.7733 -0.2606 15936TIP3 H2 4383 7.108 9.838 8.301 -0.1852 -1.8134 0.4522 15937TIP3 OH2 4384 11.241 5.312 9.671 -0.0089 -0.5063 0.1379 15937TIP3 H1 4385 11.240 5.312 9.576 0.7829 1.7190 0.0823 15937TIP3 H2 4386 11.331 5.286 9.694 0.1533 0.1132 0.2307 15938TIP3 OH2 4387 7.176 10.378 3.637 -0.9704 -0.4719 0.0874 15938TIP3 H1 4388 7.168 10.422 3.553 -0.8335 -0.7955 -0.0965 15938TIP3 H2 4389 7.153 10.445 3.702 -0.9476 -0.1870 -0.1987 15939TIP3 OH2 4390 6.417 2.821 2.487 0.5861 0.1339 0.0955 15939TIP3 H1 4391 6.483 2.793 2.423 0.5620 0.2291 0.0281 15939TIP3 H2 4392 6.345 2.855 2.434 0.4286 -0.0868 0.1669 15940TIP3 OH2 4393 7.081 11.069 0.192 -0.3717 0.0735 -0.0403 15940TIP3 H1 4394 7.042 11.108 0.270 -0.9393 -0.1714 -0.1946 15940TIP3 H2 4395 7.173 11.094 0.196 -0.3120 -0.2815 0.9196 15941TIP3 OH2 4396 11.015 0.600 2.934 -0.3366 0.0413 0.8965 15941TIP3 H1 4397 11.105 0.568 2.922 -0.8126 -1.6840 1.6423 15941TIP3 H2 4398 10.986 0.560 3.016 -1.5425 1.1890 1.0671 15942TIP3 OH2 4399 1.658 3.589 0.680 0.8163 -0.3190 -0.2234 15942TIP3 H1 4400 1.582 3.540 0.650 1.7940 -1.0601 -1.6217 15942TIP3 H2 4401 1.697 3.533 0.748 0.3573 -0.1348 0.1949 15943TIP3 OH2 4402 4.070 7.133 2.470 0.7538 -0.0408 -0.3143 15943TIP3 H1 4403 4.051 7.137 2.563 0.8396 0.5902 -0.3152 15943TIP3 H2 4404 4.112 7.049 2.456 -0.0855 -0.5321 0.0593 15944TIP3 OH2 4405 1.018 6.215 11.704 -0.0155 -0.4401 0.8508 15944TIP3 H1 4406 1.093 6.254 11.657 1.4459 -1.4879 2.2197 15944TIP3 H2 4407 0.958 6.288 11.716 0.6982 0.4130 -0.4261 15945TIP3 OH2 4408 5.205 0.691 1.591 0.1540 -0.1241 -0.2297 15945TIP3 H1 4409 5.157 0.663 1.513 1.6425 -1.4972 -0.6992 15945TIP3 H2 4410 5.296 0.666 1.574 0.3865 -1.3997 2.3435 15946TIP3 OH2 4411 8.121 7.326 2.337 -0.1251 -0.5216 0.3976 15946TIP3 H1 4412 8.185 7.277 2.389 -1.1853 0.3354 2.6515 15946TIP3 H2 4413 8.036 7.295 2.369 -0.8098 1.1052 0.2544 15947TIP3 OH2 4414 9.904 1.812 0.186 -0.0388 -0.0783 -0.4986 15947TIP3 H1 4415 9.987 1.768 0.202 0.3057 0.0374 -1.8188 15947TIP3 H2 4416 9.837 1.748 0.210 0.4305 -0.2692 0.3227 15948TIP3 OH2 4417 3.954 1.155 9.878 -0.2094 0.6098 0.6236 15948TIP3 H1 4418 4.040 1.198 9.875 -0.4894 1.1885 0.7904 15948TIP3 H2 4419 3.902 1.201 9.812 -1.0046 1.6168 1.9109 15949TIP3 OH2 4420 11.415 1.452 12.097 -0.5912 -0.3263 0.3600 15949TIP3 H1 4421 11.386 1.496 12.016 0.7063 3.2655 1.6406 15949TIP3 H2 4422 11.337 1.448 12.152 -0.8518 -0.1261 0.0090 15950TIP3 OH2 4423 2.481 3.092 8.983 -0.1092 -0.0524 -0.2093 15950TIP3 H1 4424 2.540 3.166 8.970 0.7607 -0.9260 -1.3794 15950TIP3 H2 4425 2.518 3.022 8.930 -2.0263 -0.7325 -0.7028 15951TIP3 OH2 4426 2.083 10.439 9.189 0.0350 -0.9426 -0.0948 15951TIP3 H1 4427 2.039 10.513 9.146 1.3035 0.2020 0.5119 15951TIP3 H2 4428 2.028 10.419 9.264 0.7980 0.8694 1.0033 15952TIP3 OH2 4429 1.920 7.842 2.328 0.3151 0.0212 -0.3320 15952TIP3 H1 4430 1.962 7.760 2.355 -0.7154 -1.0922 -1.9187 15952TIP3 H2 4431 1.992 7.905 2.323 1.1812 -0.8434 0.6508 15953TIP3 OH2 4432 0.720 4.697 8.934 -0.1298 -0.5601 0.4056 15953TIP3 H1 4433 0.655 4.731 8.873 -0.7939 -0.6102 1.0792 15953TIP3 H2 4434 0.716 4.602 8.922 -0.9766 -0.6422 1.2253 15954TIP3 OH2 4435 3.415 9.829 2.983 0.4912 0.7692 -0.5022 15954TIP3 H1 4436 3.426 9.907 3.037 -3.0824 1.1862 -0.1187 15954TIP3 H2 4437 3.485 9.770 3.011 0.6801 2.1737 2.3210 15955TIP3 OH2 4438 6.717 11.709 0.131 0.1400 0.2408 0.3839 15955TIP3 H1 4439 6.758 11.689 0.215 0.2151 -0.9015 0.0899 15955TIP3 H2 4440 6.676 11.795 0.144 -0.2234 -0.1146 1.7173 15956TIP3 OH2 4441 2.254 0.266 12.398 -0.1234 -0.2829 0.1535 15956TIP3 H1 4442 2.230 0.180 12.365 -0.9083 0.1068 -0.3317 15956TIP3 H2 4443 2.172 0.317 12.396 -0.2473 -0.2266 2.7715 15957TIP3 OH2 4444 1.280 0.214 -0.021 -0.4978 0.0586 -0.1940 15957TIP3 H1 4445 1.233 0.131 -0.014 1.0255 -0.8428 -0.0992 15957TIP3 H2 4446 1.300 0.238 0.070 -2.1649 1.3324 -0.0988 15958TIP3 OH2 4447 4.826 5.757 10.603 -0.1732 0.6998 -0.5914 15958TIP3 H1 4448 4.792 5.730 10.689 -0.3535 -0.9150 -1.1440 15958TIP3 H2 4449 4.803 5.685 10.544 -0.3317 1.9114 -2.0765 15959TIP3 OH2 4450 3.940 8.754 9.509 -0.0850 0.3519 0.3590 15959TIP3 H1 4451 3.964 8.824 9.447 0.5103 -2.5066 -2.9332 15959TIP3 H2 4452 4.006 8.686 9.495 -1.6297 -1.6303 2.0917 15960TIP3 OH2 4453 7.402 7.600 10.029 -0.6663 -0.0900 0.9352 15960TIP3 H1 4454 7.416 7.506 10.042 0.2429 -0.2962 -1.2266 15960TIP3 H2 4455 7.386 7.610 9.936 0.6790 2.0691 0.8688 15961TIP3 OH2 4456 3.209 11.023 0.037 0.1272 0.3851 0.1741 15961TIP3 H1 4457 3.254 10.980 0.110 0.0528 -0.1812 -0.1142 15961TIP3 H2 4458 3.270 11.092 0.010 0.9569 -0.5282 -0.3771 15962TIP3 OH2 4459 7.136 7.746 9.201 -0.1233 -0.7709 -0.3483 15962TIP3 H1 4460 7.089 7.827 9.223 -1.0987 -1.5531 0.5707 15962TIP3 H2 4461 7.132 7.741 9.105 -0.9902 -0.2603 -0.3495 15963TIP3 OH2 4462 7.039 8.623 0.978 -0.1777 -0.4583 0.2236 15963TIP3 H1 4463 6.956 8.608 1.023 -0.3208 0.0446 0.1375 15963TIP3 H2 4464 7.075 8.535 0.963 -0.4660 -0.6574 0.6821 15964TIP3 OH2 4465 5.053 4.867 11.144 0.1489 0.2998 -0.1012 15964TIP3 H1 4466 5.072 4.782 11.185 -1.9622 -0.5032 -0.6454 15964TIP3 H2 4467 5.064 4.850 11.050 -0.0805 0.6745 -0.1965 15965TIP3 OH2 4468 0.036 7.334 0.904 -0.1375 -0.0557 1.3692 15965TIP3 H1 4469 -0.030 7.284 0.952 -0.3811 -0.7718 0.3406 15965TIP3 H2 4470 0.033 7.297 0.815 1.6664 -0.1172 1.2991 15966TIP3 OH2 4471 10.644 5.202 9.372 -0.2095 0.6452 0.0451 15966TIP3 H1 4472 10.674 5.293 9.373 -0.9555 0.8914 1.3419 15966TIP3 H2 4473 10.557 5.207 9.331 0.5416 0.2172 -1.7142 15967TIP3 OH2 4474 0.595 10.475 0.635 -0.1365 0.0194 -0.4279 15967TIP3 H1 4475 0.519 10.418 0.622 0.8223 -1.0409 -1.6339 15967TIP3 H2 4476 0.558 10.563 0.644 -1.4954 -0.4120 -1.4884 15968TIP3 OH2 4477 5.914 5.497 10.336 -0.0856 0.1293 -0.0824 15968TIP3 H1 4478 5.983 5.480 10.401 1.9035 -0.5093 -2.2052 15968TIP3 H2 4479 5.851 5.426 10.349 0.7201 -0.4952 0.5866 15969TIP3 OH2 4480 0.642 4.840 10.764 0.3543 0.2000 0.0361 15969TIP3 H1 4481 0.734 4.825 10.746 0.9736 1.8453 1.5230 15969TIP3 H2 4482 0.623 4.925 10.724 -0.1665 0.4678 0.8242 15970TIP3 OH2 4483 6.258 8.999 8.951 -0.1766 0.7268 -0.3802 15970TIP3 H1 4484 6.296 8.995 8.863 -0.2397 -2.8933 -0.3870 15970TIP3 H2 4485 6.164 9.003 8.936 -0.2482 -0.8453 -0.5860 15971TIP3 OH2 4486 6.255 2.983 0.076 -0.2168 0.1063 -0.4284 15971TIP3 H1 4487 6.281 3.069 0.109 -0.6475 -0.0715 0.3981 15971TIP3 H2 4488 6.236 2.998 -0.017 -0.9384 1.0567 -0.1439 15972TIP3 OH2 4489 1.632 1.329 3.494 -0.0622 -0.4198 0.2325 15972TIP3 H1 4490 1.623 1.424 3.496 -0.1535 -0.4328 0.5378 15972TIP3 H2 4491 1.587 1.299 3.573 0.0721 -0.7074 0.2016 15973TIP3 OH2 4492 10.712 1.050 11.833 0.0597 -0.4411 0.2110 15973TIP3 H1 4493 10.625 1.078 11.862 0.3646 1.9607 -0.9363 15973TIP3 H2 4494 10.767 1.060 11.911 -0.5062 -1.1692 0.7210 15974TIP3 OH2 4495 6.028 11.069 1.729 -0.2985 -0.4791 0.2587 15974TIP3 H1 4496 6.062 11.023 1.806 -2.0526 -1.3606 0.5571 15974TIP3 H2 4497 6.016 11.000 1.664 -0.8352 -0.0944 -0.0583 15975TIP3 OH2 4498 7.385 6.438 12.051 -0.0435 -0.4978 0.0789 15975TIP3 H1 4499 7.299 6.418 12.088 -0.3262 -0.9665 -0.8245 15975TIP3 H2 4500 7.387 6.534 12.045 0.1051 -0.3807 1.5144 15976TIP3 OH2 4501 0.758 3.889 11.047 0.1502 0.6726 -0.2633 15976TIP3 H1 4502 0.814 3.900 11.124 1.4930 -2.5029 -0.6216 15976TIP3 H2 4503 0.673 3.863 11.083 0.7179 -0.6210 0.2206 15977TIP3 OH2 4504 7.207 11.525 4.063 -0.1078 -0.2252 0.6328 15977TIP3 H1 4505 7.166 11.577 3.993 -0.0348 -1.0292 -0.0277 15977TIP3 H2 4506 7.301 11.531 4.045 -0.0185 0.4413 1.2991 15978TIP3 OH2 4507 4.741 6.716 1.872 0.2424 0.4117 -0.4368 15978TIP3 H1 4508 4.832 6.739 1.849 -0.2315 1.9412 -0.9286 15978TIP3 H2 4509 4.724 6.635 1.824 1.5368 -0.2442 0.1602 15979TIP3 OH2 4510 5.708 3.569 11.360 0.5973 -0.1061 -0.2653 15979TIP3 H1 4511 5.614 3.551 11.363 0.6727 -0.4337 0.7897 15979TIP3 H2 4512 5.749 3.483 11.366 0.9868 -0.0770 -2.0211 15980TIP3 OH2 4513 10.275 11.606 11.714 -0.0170 0.5100 0.5601 15980TIP3 H1 4514 10.364 11.631 11.742 -0.0698 1.8834 -0.3758 15980TIP3 H2 4515 10.265 11.646 11.628 -1.2739 -0.2992 0.3023 15981TIP3 OH2 4516 5.407 0.411 12.178 0.3609 -0.7727 0.5864 15981TIP3 H1 4517 5.342 0.456 12.123 -2.5257 -2.9167 1.9569 15981TIP3 H2 4518 5.454 0.353 12.118 0.6595 0.4027 -0.3570 15982TIP3 OH2 4519 3.560 11.031 11.736 0.1667 -0.0808 0.3722 15982TIP3 H1 4520 3.563 10.992 11.648 0.8617 -2.8864 1.5314 15982TIP3 H2 4521 3.565 11.125 11.720 -1.9545 -0.3095 -2.6948 15983TIP3 OH2 4522 10.790 6.239 2.404 -0.0145 -0.0453 -0.3677 15983TIP3 H1 4523 10.858 6.304 2.422 -0.2797 0.0610 0.2761 15983TIP3 H2 4524 10.712 6.291 2.385 0.1715 -0.1622 -1.4959 15984TIP3 OH2 4525 6.986 3.795 3.181 0.4327 -0.6780 0.2954 15984TIP3 H1 4526 6.913 3.852 3.205 -0.4032 -1.4895 -0.2514 15984TIP3 H2 4527 7.059 3.855 3.166 -0.4408 0.2707 -0.3332 15985TIP3 OH2 4528 0.228 6.547 0.671 -0.0028 0.0171 0.1552 15985TIP3 H1 4529 0.307 6.495 0.653 -0.6882 -0.9852 -0.0768 15985TIP3 H2 4530 0.163 6.482 0.701 -0.9804 0.6920 -0.4435 15986TIP3 OH2 4531 10.693 11.018 10.634 -0.1877 1.0182 0.1181 15986TIP3 H1 4532 10.788 11.023 10.638 -0.1972 2.2053 -0.7286 15986TIP3 H2 4533 10.665 11.020 10.726 0.6166 -0.5739 0.4403 15987TIP3 OH2 4534 2.309 6.510 8.738 -0.0340 -0.1539 -0.6922 15987TIP3 H1 4535 2.393 6.483 8.701 -0.7423 -3.3214 -0.2349 15987TIP3 H2 4536 2.248 6.440 8.716 -1.9473 0.7379 1.2836 15988TIP3 OH2 4537 0.191 5.630 2.342 0.1375 -0.5435 0.0453 15988TIP3 H1 4538 0.284 5.607 2.344 0.5596 1.0547 -0.0302 15988TIP3 H2 4539 0.161 5.599 2.256 0.8014 -0.3661 -0.2609 15989TIP3 OH2 4540 6.199 1.840 0.166 -0.4531 0.2289 0.3415 15989TIP3 H1 4541 6.269 1.879 0.113 1.4234 -2.6035 0.5099 15989TIP3 H2 4542 6.124 1.834 0.106 0.7692 -0.4352 -1.1779 15990TIP3 OH2 4543 1.277 11.268 3.482 0.0530 -0.0306 -0.1614 15990TIP3 H1 4544 1.261 11.360 3.505 -2.4209 -0.4123 -0.1324 15990TIP3 H2 4545 1.272 11.221 3.565 -1.3197 -0.4777 -0.4685 15991TIP3 OH2 4546 5.412 2.732 1.413 -0.1756 -0.3475 0.3813 15991TIP3 H1 4547 5.327 2.757 1.375 0.2136 1.1026 0.4056 15991TIP3 H2 4548 5.392 2.656 1.468 -1.1096 -1.2370 -1.1091 15992TIP3 OH2 4549 9.233 10.229 9.116 -0.2864 -0.0509 -0.2580 15992TIP3 H1 4550 9.180 10.263 9.188 0.5631 1.0706 -0.1301 15992TIP3 H2 4551 9.267 10.307 9.072 -0.1514 -0.7312 -1.4006 15993TIP3 OH2 4552 3.154 4.755 8.841 -0.2073 0.3931 0.0936 15993TIP3 H1 4553 3.082 4.712 8.888 0.1894 0.4871 0.8041 15993TIP3 H2 4554 3.155 4.713 8.755 -0.7369 -0.0188 0.2829 15994TIP3 OH2 4555 4.283 8.431 8.038 -0.5797 -0.1342 -0.1137 15994TIP3 H1 4556 4.308 8.346 8.073 -1.3735 0.7781 3.0131 15994TIP3 H2 4557 4.363 8.484 8.046 -0.9944 0.3209 1.3141 15995TIP3 OH2 4558 10.778 1.771 12.268 -1.2341 -0.1574 0.6115 15995TIP3 H1 4559 10.865 1.746 12.235 -1.3596 0.8441 -0.5354 15995TIP3 H2 4560 10.788 1.863 12.295 -1.6036 -0.4301 1.7560 15996TIP3 OH2 4561 4.174 0.099 2.411 -0.7266 -0.0010 -0.4402 15996TIP3 H1 4562 4.257 0.063 2.441 -1.3061 -1.5576 -0.6209 15996TIP3 H2 4563 4.193 0.136 2.325 -0.1432 -0.0182 -0.3185 15997TIP3 OH2 4564 4.426 8.838 1.148 -0.1533 -0.1082 -0.5300 15997TIP3 H1 4565 4.369 8.891 1.203 0.7606 -0.0890 0.4405 15997TIP3 H2 4566 4.468 8.776 1.208 0.5991 -0.3355 -1.2544 15998TIP3 OH2 4567 3.310 10.350 3.626 0.6106 0.5956 0.1188 15998TIP3 H1 4568 3.334 10.271 3.577 2.6784 1.7987 -0.9522 15998TIP3 H2 4569 3.338 10.332 3.716 0.7332 0.0015 -0.0321 15999TIP3 OH2 4570 9.874 4.455 11.545 0.0768 0.4893 -0.0152 15999TIP3 H1 4571 9.945 4.450 11.608 0.6346 1.1101 -0.5757 15999TIP3 H2 4572 9.885 4.377 11.490 -1.4292 -0.9764 1.6640 16000TIP3 OH2 4573 9.478 9.415 3.096 -0.2354 -0.0781 -0.0632 16000TIP3 H1 4574 9.482 9.509 3.082 -1.0907 0.1255 0.9468 16000TIP3 H2 4575 9.534 9.378 3.027 0.6233 1.1864 -0.0733 16001TIP3 OH2 4576 10.398 6.198 11.478 -0.3468 0.6509 0.0217 16001TIP3 H1 4577 10.321 6.241 11.515 1.2431 1.7304 2.2888 16001TIP3 H2 4578 10.465 6.266 11.475 0.4069 -0.0955 -2.5125 16002TIP3 OH2 4579 0.331 4.812 3.018 -0.0977 -0.2495 -0.2821 16002TIP3 H1 4580 0.259 4.794 2.957 -0.6648 1.3139 -0.1065 16002TIP3 H2 4581 0.292 4.805 3.104 -0.4244 1.9860 -0.2058 16003TIP3 OH2 4582 3.104 10.133 9.265 0.5534 0.5040 -0.1575 16003TIP3 H1 4583 3.020 10.168 9.235 1.8412 0.3671 -4.7793 16003TIP3 H2 4584 3.152 10.209 9.296 0.0612 1.2873 -1.2454 16004TIP3 OH2 4585 9.003 2.995 0.984 0.4846 0.2242 0.6262 16004TIP3 H1 4586 8.919 2.949 0.980 1.7685 -2.2824 -0.0110 16004TIP3 H2 4587 8.991 3.073 0.930 -1.2175 -0.4127 0.0218 16005TIP3 OH2 4588 5.741 9.946 12.687 0.0252 0.4057 0.0340 16005TIP3 H1 4589 5.810 9.956 12.622 1.4313 0.8539 1.5314 16005TIP3 H2 4590 5.763 10.009 12.755 -2.7547 1.7219 -0.1340 16006TIP3 OH2 4591 9.756 1.134 0.476 -0.7453 0.1531 0.2679 16006TIP3 H1 4592 9.716 1.141 0.563 -1.0314 -2.8458 0.4745 16006TIP3 H2 4593 9.705 1.067 0.431 -0.1729 1.1468 -2.0125 16007TIP3 OH2 4594 9.207 5.416 2.120 0.2284 -0.2304 -0.3068 16007TIP3 H1 4595 9.141 5.396 2.054 -0.1826 1.4220 -0.4294 16007TIP3 H2 4596 9.254 5.492 2.085 0.9738 -0.2286 0.6400 16008TIP3 OH2 4597 4.540 5.094 2.359 0.3742 0.3132 -0.4488 16008TIP3 H1 4598 4.587 5.093 2.442 -0.8582 1.8380 0.3281 16008TIP3 H2 4599 4.608 5.089 2.292 1.5830 1.4126 0.6363 16009TIP3 OH2 4600 10.710 11.255 8.662 0.4470 0.0374 -0.1809 16009TIP3 H1 4601 10.643 11.323 8.655 0.6366 0.1206 -1.2709 16009TIP3 H2 4602 10.750 11.250 8.575 2.7112 0.8329 0.7300 16010TIP3 OH2 4603 6.917 5.323 9.874 -0.0498 -0.5481 0.0864 16010TIP3 H1 4604 6.972 5.401 9.869 -0.1768 -0.5004 -0.6587 16010TIP3 H2 4605 6.858 5.330 9.799 1.7093 -2.7279 -1.6133 16011TIP3 OH2 4606 8.378 1.969 12.958 -0.2784 0.0469 -0.4413 16011TIP3 H1 4607 8.311 1.936 12.898 -0.3470 0.9877 -0.9039 16011TIP3 H2 4608 8.395 1.896 13.017 -0.2891 -0.8627 -1.5317 16012TIP3 OH2 4609 11.320 1.523 9.924 -0.2048 -0.5759 -0.3190 16012TIP3 H1 4610 11.293 1.610 9.951 -0.7530 -0.2890 -1.7015 16012TIP3 H2 4611 11.327 1.473 10.006 -1.5766 0.2874 0.3593 16013TIP3 OH2 4612 5.802 7.872 12.792 0.0830 0.3514 0.1419 16013TIP3 H1 4613 5.891 7.837 12.786 0.1218 0.5786 -0.8964 16013TIP3 H2 4614 5.747 7.796 12.807 0.3040 0.0031 -0.7623 16014TIP3 OH2 4615 5.155 6.063 8.458 -0.0228 0.1079 -0.4817 16014TIP3 H1 4616 5.106 6.143 8.479 -1.8660 -0.6539 -1.6364 16014TIP3 H2 4617 5.228 6.093 8.404 1.4722 1.3884 2.0558 16015TIP3 OH2 4618 10.831 9.802 2.339 0.0041 0.3038 -0.0956 16015TIP3 H1 4619 10.794 9.760 2.416 -1.3097 2.4993 0.5444 16015TIP3 H2 4620 10.756 9.822 2.283 0.6211 1.3482 -0.5881 16016TIP3 OH2 4621 4.728 5.497 2.359 0.1476 -0.0489 -0.3271 16016TIP3 H1 4622 4.638 5.480 2.331 0.2370 1.3398 -1.5945 16016TIP3 H2 4623 4.721 5.572 2.418 0.4180 -0.2863 0.0088 16017TIP3 OH2 4624 7.767 9.832 11.527 0.3632 0.1863 -0.9494 16017TIP3 H1 4625 7.822 9.790 11.593 1.1965 1.6024 -0.6838 16017TIP3 H2 4626 7.829 9.876 11.469 -0.4424 0.7633 -1.4007 16018TIP3 OH2 4627 6.425 9.173 12.126 0.2930 0.3002 0.1336 16018TIP3 H1 4628 6.332 9.165 12.104 0.4575 -1.2376 -0.1406 16018TIP3 H2 4629 6.456 9.082 12.129 1.6567 0.7706 0.7988 16019TIP3 OH2 4630 7.019 9.592 11.392 0.0516 -1.0511 -0.4740 16019TIP3 H1 4631 7.018 9.686 11.376 -1.5580 -0.8774 0.5146 16019TIP3 H2 4632 7.072 9.557 11.320 0.9324 0.6147 -0.7010 16020TIP3 OH2 4633 7.858 5.828 1.581 -0.1313 0.4344 -0.2392 16020TIP3 H1 4634 7.856 5.924 1.573 1.3462 0.4366 -0.7729 16020TIP3 H2 4635 7.793 5.809 1.648 -0.5105 1.8073 -0.1806 16021TIP3 OH2 4636 3.855 8.474 2.132 0.3690 0.1025 0.5501 16021TIP3 H1 4637 3.891 8.395 2.091 -1.1306 -0.2400 -0.2009 16021TIP3 H2 4638 3.839 8.533 2.058 -0.2366 0.3737 0.8910 16022TIP3 OH2 4639 4.349 3.727 12.666 -0.4401 0.9270 -0.0655 16022TIP3 H1 4640 4.354 3.644 12.713 -1.5044 0.5558 -0.5752 16022TIP3 H2 4641 4.397 3.789 12.721 -1.5079 0.4651 1.4547 16023TIP3 OH2 4642 1.065 0.065 11.806 -0.3038 -0.0238 -0.3348 16023TIP3 H1 4643 1.098 0.082 11.718 -0.9381 1.0791 -0.3799 16023TIP3 H2 4644 1.071 0.149 11.850 -1.9025 -0.0656 0.0219 16024TIP3 OH2 4645 0.795 9.143 4.004 -0.1571 -0.1178 -0.6158 16024TIP3 H1 4646 0.787 9.105 3.917 -1.9909 0.4343 -0.7240 16024TIP3 H2 4647 0.706 9.168 4.028 -0.0998 -2.2362 2.3276 16025TIP3 OH2 4648 0.723 3.244 8.913 -0.7337 0.1706 -0.3041 16025TIP3 H1 4649 0.705 3.168 8.969 0.6251 1.0712 1.4480 16025TIP3 H2 4650 0.652 3.244 8.849 -1.1212 -2.1962 0.0450 16026TIP3 OH2 4651 10.356 6.821 12.414 -0.0060 -0.2214 -0.1449 16026TIP3 H1 4652 10.280 6.809 12.471 0.3337 2.4394 1.0222 16026TIP3 H2 4653 10.332 6.894 12.356 0.5790 -1.3017 -1.8345 16027TIP3 OH2 4654 6.669 10.509 1.023 0.1138 0.4152 -0.1219 16027TIP3 H1 4655 6.683 10.561 1.103 0.5604 1.2114 -0.7019 16027TIP3 H2 4656 6.734 10.439 1.028 0.1123 0.4382 0.2335 16028TIP3 OH2 4657 9.400 7.473 2.354 0.2985 0.1671 -0.0623 16028TIP3 H1 4658 9.313 7.434 2.357 -0.2138 1.1417 -1.1956 16028TIP3 H2 4659 9.458 7.400 2.333 -0.4349 -0.2597 -0.6575 16029TIP3 OH2 4660 6.073 4.050 2.333 0.5183 0.0343 0.9695 16029TIP3 H1 4661 6.060 4.104 2.255 -1.6995 0.0340 1.2799 16029TIP3 H2 4662 6.021 4.093 2.401 0.1424 -1.5008 1.6946 16030TIP3 OH2 4663 10.371 7.297 0.577 -0.4290 0.0631 -0.5397 16030TIP3 H1 4664 10.335 7.385 0.580 1.2618 0.8084 2.1505 16030TIP3 H2 4665 10.325 7.249 0.646 1.3037 0.0832 0.7100 16031TIP3 OH2 4666 4.931 10.129 8.800 -0.0265 0.0853 -0.0325 16031TIP3 H1 4667 4.895 10.174 8.877 -0.3388 -1.2117 0.6186 16031TIP3 H2 4668 4.855 10.110 8.745 0.2113 1.1115 -0.7344 16032TIP3 OH2 4669 5.640 7.473 12.577 0.0248 -0.1890 -0.0454 16032TIP3 H1 4670 5.605 7.403 12.522 0.1314 0.4766 -0.9863 16032TIP3 H2 4671 5.730 7.486 12.545 -0.4410 1.3113 -0.8366 16033TIP3 OH2 4672 2.894 10.439 11.425 0.0398 0.3850 0.5042 16033TIP3 H1 4673 2.906 10.514 11.485 -1.6163 1.7798 -0.8179 16033TIP3 H2 4674 2.949 10.460 11.350 1.8459 -1.2007 1.2952 16034TIP3 OH2 4675 6.559 1.444 9.291 0.0647 -0.9178 -0.6355 16034TIP3 H1 4676 6.470 1.465 9.263 0.5080 -0.8719 -2.1307 16034TIP3 H2 4677 6.613 1.463 9.214 1.4976 -0.0383 0.5340 16035TIP3 OH2 4678 9.165 2.417 12.457 -0.0103 0.2123 -0.1619 16035TIP3 H1 4679 9.095 2.464 12.502 0.0082 1.1690 -1.1039 16035TIP3 H2 4680 9.119 2.354 12.401 -0.0272 -1.3086 1.4595 16036TIP3 OH2 4681 3.020 8.917 3.871 -0.1405 0.2740 0.2121 16036TIP3 H1 4682 2.944 8.863 3.848 -1.1312 0.3517 2.9096 16036TIP3 H2 4683 3.064 8.869 3.941 1.1299 1.2189 0.1107 16037TIP3 OH2 4684 5.266 6.492 11.495 -0.0916 -0.1586 -0.3036 16037TIP3 H1 4685 5.190 6.550 11.491 -0.2930 -0.4507 -0.9922 16037TIP3 H2 4686 5.329 6.529 11.433 0.2358 -0.0481 0.0901 16038TIP3 OH2 4687 0.986 8.381 11.443 0.3980 -0.6128 -0.0533 16038TIP3 H1 4688 1.079 8.386 11.421 0.1404 0.1133 -1.0611 16038TIP3 H2 4689 0.973 8.448 11.510 0.7673 -1.3571 0.7832 16039TIP3 OH2 4690 11.325 8.591 9.057 0.2504 0.0343 -0.1288 16039TIP3 H1 4691 11.405 8.623 9.099 -0.3662 -0.0829 1.1997 16039TIP3 H2 4692 11.338 8.609 8.964 1.8170 0.0208 0.0511 16040TIP3 OH2 4693 7.306 5.209 4.730 0.0396 -0.0488 0.1813 16040TIP3 H1 4694 7.391 5.208 4.687 0.2887 0.1005 0.6733 16040TIP3 H2 4695 7.306 5.288 4.783 -0.1091 -0.4488 0.7840 16041TIP3 OH2 4696 10.796 1.975 2.292 0.0522 -0.0375 -0.3316 16041TIP3 H1 4697 10.803 1.979 2.387 0.2327 -0.2300 -0.3368 16041TIP3 H2 4698 10.810 1.883 2.270 -3.8994 -0.8730 -0.2372 16042TIP3 OH2 4699 2.850 4.625 11.900 0.2735 -0.3256 -0.2611 16042TIP3 H1 4700 2.824 4.545 11.854 0.2478 -1.3299 1.4432 16042TIP3 H2 4701 2.925 4.599 11.953 -0.6157 0.3930 1.4259 16043TIP3 OH2 4702 4.285 5.134 8.913 0.1378 -0.4778 -0.5281 16043TIP3 H1 4703 4.238 5.050 8.920 0.2566 -0.4752 0.3539 16043TIP3 H2 4704 4.255 5.170 8.829 -0.3648 -1.1268 -0.6434 16044TIP3 OH2 4705 1.743 4.383 0.909 -0.4803 0.4842 -0.3565 16044TIP3 H1 4706 1.662 4.335 0.897 -1.1941 1.9135 -1.5923 16044TIP3 H2 4707 1.731 4.431 0.991 -0.0042 -0.9151 0.5631 16045TIP3 OH2 4708 4.366 2.279 3.412 -0.2479 0.3315 -0.4699 16045TIP3 H1 4709 4.444 2.285 3.357 0.0005 -1.5449 -0.4057 16045TIP3 H2 4710 4.377 2.347 3.477 1.3777 0.0775 -0.4375 16046TIP3 OH2 4711 7.838 3.662 3.362 -0.2717 0.5283 -0.2570 16046TIP3 H1 4712 7.902 3.705 3.418 0.9355 0.8186 -1.7964 16046TIP3 H2 4713 7.885 3.590 3.321 -0.8532 0.8509 -1.5512 16047TIP3 OH2 4714 1.981 3.652 8.978 -0.2689 -0.2455 -0.9713 16047TIP3 H1 4715 1.887 3.641 8.990 -0.0715 -1.6811 -0.4980 16047TIP3 H2 4716 1.989 3.704 8.898 -1.4615 0.0248 -0.9339 16048TIP3 OH2 4717 5.468 8.664 12.268 0.4698 0.9608 -0.1875 16048TIP3 H1 4718 5.373 8.675 12.265 0.2536 1.0737 3.2519 16048TIP3 H2 4719 5.502 8.753 12.279 0.6928 0.6645 1.7367 16049TIP3 OH2 4720 5.044 11.029 8.213 -0.6115 -0.1675 0.6072 16049TIP3 H1 4721 4.990 11.030 8.133 -0.1246 0.3179 0.2791 16049TIP3 H2 4722 5.102 11.104 8.203 0.4655 -0.9686 0.7333 16050TIP3 OH2 4723 11.207 7.318 11.739 0.1198 -0.5946 -0.2942 16050TIP3 H1 4724 11.199 7.316 11.834 0.9360 1.4162 -0.1606 16050TIP3 H2 4725 11.284 7.371 11.721 0.8149 -2.0718 -2.0795 16051TIP3 OH2 4726 1.337 6.323 3.116 0.5765 -0.3153 0.6319 16051TIP3 H1 4727 1.249 6.343 3.085 0.1942 1.0992 2.4315 16051TIP3 H2 4728 1.393 6.385 3.068 0.1925 0.7845 1.5569 16052TIP3 OH2 4729 5.973 7.988 1.380 0.6003 -0.1661 0.0088 16052TIP3 H1 4730 6.044 7.931 1.408 -0.0478 -0.5623 0.9156 16052TIP3 H2 4731 5.943 7.950 1.297 -1.0417 -2.3462 1.4770 16053TIP3 OH2 4732 9.428 0.835 11.499 0.7345 0.0983 0.9669 16053TIP3 H1 4733 9.443 0.921 11.540 1.2576 -0.7308 2.6206 16053TIP3 H2 4734 9.352 0.848 11.443 1.4451 1.9075 0.3455 16054TIP3 OH2 4735 8.104 0.699 11.976 -0.3786 -0.7581 0.2678 16054TIP3 H1 4736 8.124 0.782 11.933 0.1592 -1.8026 -1.6077 16054TIP3 H2 4737 8.190 0.667 12.006 0.0113 -2.2441 -2.1603 16055TIP3 OH2 4738 7.516 5.080 3.609 -0.5657 -0.3105 0.0001 16055TIP3 H1 4739 7.565 4.999 3.594 -2.3782 -1.4432 -0.2016 16055TIP3 H2 4740 7.486 5.107 3.522 0.0181 0.5812 0.0694 16056TIP3 OH2 4741 11.338 11.364 3.764 0.0105 -0.7747 -0.0630 16056TIP3 H1 4742 11.249 11.355 3.798 0.6617 -1.1623 1.6525 16056TIP3 H2 4743 11.349 11.458 3.750 -0.2025 -0.5600 1.1039 16057TIP3 OH2 4744 9.703 6.556 3.123 0.2011 -0.2430 0.4353 16057TIP3 H1 4745 9.611 6.539 3.145 0.1222 -1.1720 -0.5328 16057TIP3 H2 4746 9.702 6.575 3.029 0.8742 0.8134 0.6275 16058TIP3 OH2 4747 9.796 1.337 4.808 0.0467 0.2695 -0.1216 16058TIP3 H1 4748 9.719 1.300 4.851 -0.3335 -0.7033 -1.5784 16058TIP3 H2 4749 9.779 1.327 4.714 2.2701 -0.6824 -0.4860 16059TIP3 OH2 4750 9.664 8.211 0.550 0.6385 -0.3350 -0.1154 16059TIP3 H1 4751 9.574 8.207 0.583 -0.2274 0.8906 -2.1210 16059TIP3 H2 4752 9.705 8.132 0.584 -2.0503 -2.5064 -1.4313 16060TIP3 OH2 4753 6.310 4.684 0.604 -0.0150 0.0948 0.0194 16060TIP3 H1 4754 6.370 4.702 0.532 -0.4347 1.5025 -0.0085 16060TIP3 H2 4755 6.291 4.770 0.642 1.3527 -0.7089 2.7708 16061TIP3 OH2 4756 0.337 1.433 3.141 0.2412 -0.0058 -0.1136 16061TIP3 H1 4757 0.366 1.418 3.051 -1.6548 -1.1435 -0.5938 16061TIP3 H2 4758 0.357 1.352 3.187 -0.5517 -0.1556 -0.0188 16062TIP3 OH2 4759 8.427 11.585 11.287 0.8156 0.5817 0.4285 16062TIP3 H1 4760 8.510 11.632 11.294 0.8912 1.0122 -2.2442 16062TIP3 H2 4761 8.366 11.636 11.338 1.9731 0.7819 1.6596 16063TIP3 OH2 4762 1.599 5.735 1.886 -0.6852 -0.0265 0.0023 16063TIP3 H1 4763 1.598 5.684 1.967 -1.9711 0.0293 0.0294 16063TIP3 H2 4764 1.519 5.710 1.841 -1.5780 2.2547 0.2131 16064TIP3 OH2 4765 4.261 8.017 1.186 0.1179 0.1274 0.5781 16064TIP3 H1 4766 4.349 8.010 1.223 0.1776 -1.7134 0.1700 16064TIP3 H2 4767 4.263 7.963 1.107 -1.1859 0.6015 0.1878 16065TIP3 OH2 4768 0.858 7.406 9.777 0.0054 0.0512 -0.2823 16065TIP3 H1 4769 0.767 7.402 9.805 -0.3645 -1.1619 -1.5572 16065TIP3 H2 4770 0.904 7.347 9.837 0.0618 0.9932 0.6358 16066TIP3 OH2 4771 2.947 1.391 9.783 0.6044 0.1713 -0.0994 16066TIP3 H1 4772 2.945 1.297 9.799 -1.2031 0.3338 0.9198 16066TIP3 H2 4773 2.977 1.399 9.692 0.5928 -1.3825 -0.2741 16067TIP3 OH2 4774 4.122 6.929 2.313 0.3242 -0.6627 0.0733 16067TIP3 H1 4775 4.030 6.909 2.294 0.8669 -0.5022 -3.3474 16067TIP3 H2 4776 4.164 6.844 2.322 0.0087 -0.7487 0.7752 16068TIP3 OH2 4777 6.782 5.957 0.699 -0.9711 0.3511 -0.0423 16068TIP3 H1 4778 6.755 6.010 0.774 -1.0179 1.2711 -0.6950 16068TIP3 H2 4779 6.867 5.922 0.723 -0.6190 1.3034 0.1202 16069TIP3 OH2 4780 11.393 5.889 2.703 -0.4004 0.0569 -0.1453 16069TIP3 H1 4781 11.429 5.841 2.628 -0.1004 0.8684 -0.5296 16069TIP3 H2 4782 11.446 5.967 2.710 -0.1375 -0.2075 1.2106 16070TIP3 OH2 4783 5.092 9.582 0.203 -0.6216 -0.0726 -0.2419 16070TIP3 H1 4784 5.092 9.504 0.147 1.4331 0.4229 -0.9972 16070TIP3 H2 4785 5.030 9.642 0.160 -1.3411 -0.8351 -0.2893 16071TIP3 OH2 4786 6.648 5.454 4.609 -0.6376 -0.5629 -0.1852 16071TIP3 H1 4787 6.563 5.493 4.588 -0.1946 2.2475 2.4050 16071TIP3 H2 4788 6.699 5.463 4.529 -2.2361 -0.6642 -1.2526 16072TIP3 OH2 4789 9.203 10.275 2.563 -0.3471 -0.3313 -0.0862 16072TIP3 H1 4790 9.297 10.272 2.542 -0.5737 0.0325 -1.2266 16072TIP3 H2 4791 9.164 10.320 2.489 -1.0732 2.1039 1.6411 16073TIP3 OH2 4792 10.429 10.882 9.307 0.0156 -0.3562 -0.2587 16073TIP3 H1 4793 10.458 10.856 9.219 -0.8586 -1.3453 -0.2837 16073TIP3 H2 4794 10.495 10.845 9.366 -1.4794 -3.3050 -0.2559 16074TIP3 OH2 4795 7.117 0.086 11.778 0.0959 0.1027 0.0637 16074TIP3 H1 4796 7.126 0.124 11.690 0.0532 0.9361 0.4145 16074TIP3 H2 4797 7.137 0.158 11.838 -1.2654 -0.0718 0.7600 16075TIP3 OH2 4798 9.365 2.630 12.450 0.2945 0.0898 0.0911 16075TIP3 H1 4799 9.287 2.670 12.411 1.0012 -0.7460 -2.3568 16075TIP3 H2 4800 9.336 2.541 12.472 0.5326 -0.2525 -0.9066 16076TIP3 OH2 4801 6.906 10.448 9.282 0.0329 0.5158 0.5351 16076TIP3 H1 4802 6.827 10.434 9.229 0.4953 1.8866 -0.5840 16076TIP3 H2 4803 6.931 10.539 9.265 1.7724 0.1664 0.9865 16077TIP3 OH2 4804 5.077 1.738 1.442 -0.1310 -0.4385 0.4720 16077TIP3 H1 4805 5.166 1.770 1.431 0.5215 -2.1131 0.4930 16077TIP3 H2 4806 5.068 1.723 1.536 0.5000 -2.5896 0.2604 16078TIP3 OH2 4807 6.300 3.102 0.557 -0.6550 -0.2972 0.4829 16078TIP3 H1 4808 6.372 3.128 0.500 -0.5456 -1.9487 -0.1881 16078TIP3 H2 4809 6.259 3.185 0.582 -0.7104 0.5360 -2.0126 16079TIP3 OH2 4810 0.041 6.028 11.207 -0.0965 0.0140 0.3755 16079TIP3 H1 4811 -0.024 5.984 11.152 -0.2380 -0.7688 1.1581 16079TIP3 H2 4812 0.125 6.005 11.168 -0.2517 0.6855 -0.3896 16080TIP3 OH2 4813 6.457 0.401 2.095 0.0405 0.6977 -0.7929 16080TIP3 H1 4814 6.482 0.366 2.010 -1.1940 -0.7078 -0.6136 16080TIP3 H2 4815 6.532 0.382 2.152 1.3869 2.7117 -1.7689 16081TIP3 OH2 4816 6.773 7.909 1.917 -0.3483 -0.5994 0.0140 16081TIP3 H1 4817 6.852 7.879 1.963 0.9302 -1.4108 -2.4731 16081TIP3 H2 4818 6.706 7.844 1.939 0.0755 -0.7042 1.0484 16082TIP3 OH2 4819 3.817 8.277 9.564 0.2884 -0.2856 -0.2496 16082TIP3 H1 4820 3.859 8.248 9.483 0.8228 0.2286 -0.1658 16082TIP3 H2 4821 3.885 8.265 9.631 1.0217 2.3587 -0.4052 16083TIP3 OH2 4822 3.463 4.703 8.091 -0.0871 -0.2183 0.1698 16083TIP3 H1 4823 3.465 4.748 8.006 -0.4342 0.8554 0.7123 16083TIP3 H2 4824 3.479 4.772 8.155 -0.2189 -0.9533 1.0121 16084TIP3 OH2 4825 3.766 8.401 4.362 0.1998 0.2800 0.1122 16084TIP3 H1 4826 3.794 8.311 4.350 -1.3084 -0.6361 2.8358 16084TIP3 H2 4827 3.756 8.412 4.456 1.5901 3.7408 0.0165 16085TIP3 OH2 4828 11.782 1.355 4.559 0.3165 0.1444 0.1615 16085TIP3 H1 4829 11.865 1.351 4.511 1.2622 -0.6931 1.7586 16085TIP3 H2 4830 11.793 1.292 4.630 -1.2751 0.8304 1.0616 16086TIP3 OH2 4831 10.009 0.215 9.487 -0.0722 -0.6303 -0.0220 16086TIP3 H1 4832 9.952 0.274 9.437 0.8571 0.2297 -0.0691 16086TIP3 H2 4833 9.972 0.128 9.470 -0.4373 -0.2452 -1.3246 16087TIP3 OH2 4834 9.462 10.176 3.953 -0.0368 0.0587 0.1462 16087TIP3 H1 4835 9.390 10.117 3.976 0.2580 -0.2993 0.1678 16087TIP3 H2 4836 9.422 10.242 3.896 -0.4664 0.1099 0.5023 16088TIP3 OH2 4837 6.251 5.269 4.629 -0.8050 0.2366 0.1444 16088TIP3 H1 4838 6.239 5.363 4.617 1.5500 0.7864 1.5674 16088TIP3 H2 4839 6.267 5.258 4.722 2.6237 -1.0265 -0.4401 16089TIP3 OH2 4840 6.097 11.542 10.051 0.0330 0.4334 -0.4217 16089TIP3 H1 4841 6.037 11.561 10.123 -0.3452 -1.1176 -0.2892 16089TIP3 H2 4842 6.044 11.558 9.972 0.4491 2.1351 -0.3977 16090TIP3 OH2 4843 4.417 5.810 12.078 0.1535 -0.8223 0.1558 16090TIP3 H1 4844 4.323 5.798 12.062 0.0248 -2.5333 1.8420 16090TIP3 H2 4845 4.423 5.890 12.130 -0.1924 0.1253 -1.2097 16091TIP3 OH2 4846 2.959 3.110 0.192 -0.3141 0.5398 0.6120 16091TIP3 H1 4847 2.865 3.089 0.197 0.1842 -1.7765 1.9017 16091TIP3 H2 4848 2.973 3.175 0.261 -0.8720 0.4167 0.8495 16092TIP3 OH2 4849 6.928 0.616 10.127 0.1044 0.1112 0.0829 16092TIP3 H1 4850 6.852 0.621 10.185 0.2389 0.6815 0.2105 16092TIP3 H2 4851 7.002 0.642 10.181 0.4091 -0.5001 -0.0268 16093TIP3 OH2 4852 7.398 2.750 9.504 0.7396 0.0973 -0.3376 16093TIP3 H1 4853 7.490 2.735 9.484 1.3828 2.4566 0.5169 16093TIP3 H2 4854 7.362 2.786 9.422 1.2391 1.5200 0.0297 16094TIP3 OH2 4855 2.322 3.022 2.953 -0.6714 0.7255 -0.0711 16094TIP3 H1 4856 2.369 2.997 2.874 -0.8391 0.9742 -0.2512 16094TIP3 H2 4857 2.315 2.941 3.004 0.2677 0.7631 0.1313 16095TIP3 OH2 4858 6.676 2.864 0.526 -0.4989 -0.3060 -0.6109 16095TIP3 H1 4859 6.708 2.920 0.455 -2.0089 -0.5316 -1.5184 16095TIP3 H2 4860 6.644 2.786 0.482 -0.9927 -0.6733 0.3685 16096TIP3 OH2 4861 11.063 3.142 1.074 -0.0951 0.6305 0.8482 16096TIP3 H1 4862 11.147 3.176 1.041 -0.0927 1.3184 1.5309 16096TIP3 H2 4863 11.069 3.048 1.063 0.4106 0.7442 0.0575 16097TIP3 OH2 4864 3.550 10.251 1.677 0.3961 0.5526 -0.1123 16097TIP3 H1 4865 3.581 10.316 1.614 -0.0781 0.6507 -0.2483 16097TIP3 H2 4866 3.495 10.192 1.626 2.4864 -1.2369 -0.4391 16098TIP3 OH2 4867 6.864 7.205 11.299 0.2860 0.1156 -0.2746 16098TIP3 H1 4868 6.797 7.212 11.367 -1.0987 1.6114 -1.7052 16098TIP3 H2 4869 6.848 7.120 11.258 0.7360 -0.5182 0.8420 16099TIP3 OH2 4870 2.296 5.214 12.549 -0.3581 -0.3694 -0.3856 16099TIP3 H1 4871 2.243 5.203 12.469 -0.2139 -0.9741 -0.4008 16099TIP3 H2 4872 2.339 5.299 12.537 -0.1893 -0.5372 -1.0428 16100TIP3 OH2 4873 6.645 10.364 2.547 0.1541 0.0960 0.8062 16100TIP3 H1 4874 6.681 10.390 2.631 0.7782 0.3669 0.4622 16100TIP3 H2 4875 6.705 10.402 2.482 0.6358 -1.5007 0.2692 16101TIP3 OH2 4876 1.140 5.808 10.374 -0.2202 -0.5540 0.0938 16101TIP3 H1 4877 1.173 5.739 10.431 2.4451 0.5451 0.0399 16101TIP3 H2 4878 1.168 5.889 10.416 0.9716 0.3291 -2.2075 16102TIP3 OH2 4879 8.894 1.037 11.184 -0.6604 0.1314 0.0912 16102TIP3 H1 4880 8.892 1.075 11.096 -0.4011 -1.6581 -0.7193 16102TIP3 H2 4881 8.930 0.949 11.172 -5.2602 -2.2066 1.1108 16103TIP3 OH2 4882 2.250 0.432 12.082 -0.2938 -0.0511 -1.0306 16103TIP3 H1 4883 2.320 0.368 12.078 1.3490 1.6909 -2.2750 16103TIP3 H2 4884 2.263 0.477 12.165 0.0604 0.2461 -1.2437 16104TIP3 OH2 4885 4.688 0.957 10.139 -0.1773 -0.1538 -0.2009 16104TIP3 H1 4886 4.675 1.041 10.183 0.9971 -0.6927 1.2568 16104TIP3 H2 4887 4.704 0.895 10.210 -3.9001 -2.2684 -0.9696 16105TIP3 OH2 4888 1.189 1.469 11.440 -0.6610 -0.3184 -0.1802 16105TIP3 H1 4889 1.121 1.449 11.504 -1.3034 1.5311 -0.2337 16105TIP3 H2 4890 1.168 1.412 11.365 -2.4869 0.5604 -0.3967 16106TIP3 OH2 4891 1.174 4.236 1.290 -0.2996 -0.0143 0.3626 16106TIP3 H1 4892 1.242 4.255 1.226 0.0146 1.1231 1.0239 16106TIP3 H2 4893 1.181 4.142 1.305 1.8961 0.2475 1.2722 16107TIP3 OH2 4894 7.105 4.366 4.085 0.0465 -0.1655 0.3899 16107TIP3 H1 4895 7.115 4.278 4.121 0.0175 0.1879 1.2917 16107TIP3 H2 4896 7.013 4.387 4.100 0.2235 0.2955 0.8225 16108TIP3 OH2 4897 8.582 0.511 12.436 -0.4609 0.0313 -0.2501 16108TIP3 H1 4898 8.637 0.571 12.487 -1.2734 -0.4001 1.1925 16108TIP3 H2 4899 8.504 0.563 12.416 -0.7851 -0.2571 0.2467 16109TIP3 OH2 4900 8.609 9.350 12.493 -0.2819 0.8628 -0.4944 16109TIP3 H1 4901 8.653 9.349 12.578 -0.8426 0.1604 -0.2001 16109TIP3 H2 4902 8.521 9.382 12.512 -0.7566 -0.3316 -0.6152 16110TIP3 OH2 4903 8.107 1.356 12.635 -0.0968 -0.0948 0.1311 16110TIP3 H1 4904 8.170 1.335 12.566 1.2818 1.3570 0.8738 16110TIP3 H2 4905 8.121 1.290 12.702 -1.7546 -1.7863 -1.0966 16111TIP3 OH2 4906 2.236 7.088 12.430 0.0365 0.1182 0.1837 16111TIP3 H1 4907 2.297 7.078 12.504 -0.9637 0.0929 1.0323 16111TIP3 H2 4908 2.218 6.998 12.403 -0.3861 0.0820 0.5801 16112TIP3 OH2 4909 6.159 3.075 12.494 0.0008 0.2082 -0.3034 16112TIP3 H1 4910 6.197 3.149 12.540 0.1756 -0.4281 0.5888 16112TIP3 H2 4911 6.226 3.007 12.496 -1.5077 -1.3786 2.3705 16113TIP3 OH2 4912 10.634 9.126 8.340 0.1676 -0.0391 0.0541 16113TIP3 H1 4913 10.700 9.196 8.338 0.7289 -0.5573 -1.1261 16113TIP3 H2 4914 10.681 9.050 8.374 -0.3402 0.0599 0.9869 16114TIP3 OH2 4915 10.920 0.163 2.106 -0.3441 0.3134 0.2325 16114TIP3 H1 4916 10.939 0.151 2.013 1.2232 -0.8925 0.6581 16114TIP3 H2 4917 10.911 0.074 2.140 -1.1539 0.7456 1.1983 16115TIP3 OH2 4918 2.296 3.169 10.557 0.7293 0.1608 -0.2110 16115TIP3 H1 4919 2.339 3.214 10.484 -0.0446 -0.9995 -1.4240 16115TIP3 H2 4920 2.210 3.146 10.523 0.4012 -0.5256 1.0394 16116TIP3 OH2 4921 9.766 9.151 12.549 -0.3454 0.5588 0.2163 16116TIP3 H1 4922 9.703 9.160 12.477 -0.2078 3.7211 0.3684 16116TIP3 H2 4923 9.847 9.120 12.506 -0.9891 -0.1634 -0.5196 16117TIP3 OH2 4924 5.424 1.570 10.646 0.2247 0.3559 0.2563 16117TIP3 H1 4925 5.467 1.488 10.621 0.8549 0.3104 1.4213 16117TIP3 H2 4926 5.378 1.598 10.567 2.1365 0.2335 -0.9627 16118TIP3 OH2 4927 4.879 4.735 12.857 -0.2149 -0.0612 -0.1800 16118TIP3 H1 4928 4.893 4.749 12.763 -2.4172 0.2468 -0.5240 16118TIP3 H2 4929 4.892 4.822 12.896 -3.0000 0.7475 -0.7977 16119TIP3 OH2 4930 7.337 6.275 1.314 0.1907 -0.4228 0.2028 16119TIP3 H1 4931 7.275 6.348 1.308 0.2597 -0.4689 -1.1904 16119TIP3 H2 4932 7.288 6.207 1.361 -0.7072 -0.3253 -0.5451 16120TIP3 OH2 4933 3.069 2.507 1.957 0.0584 0.5449 0.5570 16120TIP3 H1 4934 2.996 2.483 2.014 0.0052 -0.1888 0.1946 16120TIP3 H2 4935 3.147 2.497 2.012 -0.1160 1.3894 0.9630 16121TIP3 OH2 4936 1.575 7.073 1.366 -0.0811 0.0916 1.0401 16121TIP3 H1 4937 1.495 7.053 1.414 -1.7368 -0.3010 -1.6391 16121TIP3 H2 4938 1.573 7.168 1.356 -1.9048 -0.0926 -1.4563 16122TIP3 OH2 4939 5.152 5.348 12.506 1.1213 -0.0359 0.3516 16122TIP3 H1 4940 5.199 5.393 12.435 1.5445 -0.7074 0.1969 16122TIP3 H2 4941 5.205 5.270 12.524 0.8716 -0.0058 1.2303 16123TIP3 OH2 4942 7.185 8.760 11.045 0.1287 0.1353 -0.1311 16123TIP3 H1 4943 7.174 8.679 11.094 -1.0358 -0.0191 -0.6207 16123TIP3 H2 4944 7.246 8.812 11.098 -0.4009 -0.3877 1.0309 16124TIP3 OH2 4945 9.672 0.973 8.951 0.0252 -0.1463 0.8140 16124TIP3 H1 4946 9.689 1.045 9.012 1.6853 -0.0907 0.3259 16124TIP3 H2 4947 9.631 1.015 8.875 0.2718 0.1541 0.8471 16125TIP3 OH2 4948 3.200 5.171 8.262 -0.0243 0.8492 -0.2744 16125TIP3 H1 4949 3.124 5.221 8.231 -2.6261 -1.5802 1.6168 16125TIP3 H2 4950 3.223 5.115 8.188 -2.0056 -0.3666 -0.0471 16126TIP3 OH2 4951 7.955 2.792 11.273 0.1882 0.4855 0.0818 16126TIP3 H1 4952 8.040 2.836 11.265 0.5596 -0.2491 -0.0575 16126TIP3 H2 4953 7.899 2.838 11.210 0.3761 1.2001 0.4183 16127TIP3 OH2 4954 6.460 10.405 0.193 0.5036 -0.0263 0.5878 16127TIP3 H1 4955 6.535 10.364 0.152 -0.2346 0.0685 -0.9282 16127TIP3 H2 4956 6.439 10.349 0.268 0.8160 -1.2086 -0.1948 16128TIP3 OH2 4957 5.015 0.513 1.440 0.2616 0.1881 0.1456 16128TIP3 H1 4958 4.982 0.428 1.413 1.9535 -0.4961 0.0654 16128TIP3 H2 4959 4.951 0.546 1.502 0.4583 -2.0034 1.6245 16129TIP3 OH2 4960 4.908 8.144 3.244 0.1122 0.4358 -0.6328 16129TIP3 H1 4961 4.954 8.226 3.264 -0.9197 1.0286 -0.5910 16129TIP3 H2 4962 4.864 8.121 3.325 0.0460 0.0767 -0.7709 16130TIP3 OH2 4963 3.522 1.124 0.772 -0.3178 0.6988 -0.0101 16130TIP3 H1 4964 3.542 1.061 0.703 -0.5645 -0.1529 0.6792 16130TIP3 H2 4965 3.601 1.178 0.778 0.8671 -1.0071 0.9408 16131TIP3 OH2 4966 6.968 8.301 3.201 -0.7721 0.1389 -0.1070 16131TIP3 H1 4967 7.025 8.347 3.263 -0.0828 0.1701 -0.7583 16131TIP3 H2 4968 6.891 8.276 3.254 -0.6376 1.0116 0.5251 16132TIP3 OH2 4969 7.599 2.476 8.518 0.9777 -0.0040 0.0195 16132TIP3 H1 4970 7.602 2.513 8.606 0.8575 1.6366 -0.6177 16132TIP3 H2 4971 7.690 2.457 8.497 0.7559 -3.6043 1.6938 16133TIP3 OH2 4972 0.249 8.239 4.603 0.0716 0.0897 0.8693 16133TIP3 H1 4973 0.244 8.172 4.535 1.8865 -0.1126 0.8699 16133TIP3 H2 4974 0.160 8.248 4.635 -0.8292 0.1299 -1.4719 16134TIP3 OH2 4975 9.202 5.633 2.375 -0.7057 -0.1124 -0.0499 16134TIP3 H1 4976 9.118 5.675 2.391 -1.0319 -1.2468 1.4118 16134TIP3 H2 4977 9.256 5.701 2.335 -1.9951 0.9240 -0.0848 16135TIP3 OH2 4978 0.806 11.271 3.697 0.3522 -1.1076 0.3192 16135TIP3 H1 4979 0.867 11.291 3.768 -0.0258 0.5424 0.2221 16135TIP3 H2 4980 0.736 11.335 3.707 1.6903 1.2427 -3.2031 16136TIP3 OH2 4981 1.331 3.874 9.544 -0.1792 -0.2115 0.2230 16136TIP3 H1 4982 1.412 3.880 9.493 -0.2561 2.1253 0.2635 16136TIP3 H2 4983 1.360 3.860 9.634 0.1057 -0.9309 0.0232 16137TIP3 OH2 4984 7.575 4.000 1.749 0.2989 -0.4608 -0.0665 16137TIP3 H1 4985 7.541 4.089 1.759 -1.0824 -0.9419 -0.2765 16137TIP3 H2 4986 7.630 4.004 1.671 1.6396 0.5804 0.8825 16138TIP3 OH2 4987 11.060 4.359 0.366 -0.2405 -0.1127 0.0190 16138TIP3 H1 4988 10.988 4.325 0.313 0.1500 -1.1520 0.1545 16138TIP3 H2 4989 11.132 4.371 0.305 -0.4250 0.6770 -0.0637 16139TIP3 OH2 4990 6.956 2.109 8.432 0.5172 0.1450 0.3510 16139TIP3 H1 4991 6.899 2.147 8.499 0.1501 1.0093 -0.4239 16139TIP3 H2 4992 7.011 2.182 8.403 -1.1299 0.5134 -2.1374 16140TIP3 OH2 4993 2.283 8.374 9.790 0.0139 0.2498 0.1778 16140TIP3 H1 4994 2.362 8.321 9.798 -0.3185 -0.3122 -0.2472 16140TIP3 H2 4995 2.263 8.375 9.697 -1.6281 -1.3348 0.4489 16141TIP3 OH2 4996 6.443 9.161 2.645 -0.5950 -0.0751 -0.0329 16141TIP3 H1 4997 6.370 9.217 2.672 -0.7976 -0.9270 1.3158 16141TIP3 H2 4998 6.521 9.209 2.673 -0.7953 -0.8620 2.1082 16142TIP3 OH2 4999 8.304 11.157 3.782 -0.2590 0.3530 0.0609 16142TIP3 H1 5000 8.388 11.196 3.758 0.4934 -0.8299 0.6618 16142TIP3 H2 5001 8.239 11.213 3.740 0.8437 0.8972 -0.9878 16143TIP3 OH2 5002 3.443 6.981 9.278 0.7162 -0.3716 0.2602 16143TIP3 H1 5003 3.504 7.005 9.208 -0.7617 0.9210 -0.6268 16143TIP3 H2 5004 3.394 6.906 9.242 -0.7123 0.8958 -0.5412 16144TIP3 OH2 5005 8.601 9.334 3.081 0.5640 0.4392 0.2615 16144TIP3 H1 5006 8.650 9.285 3.015 0.6617 0.6681 0.1651 16144TIP3 H2 5007 8.668 9.366 3.142 0.7284 2.0854 -0.7190 16145TIP3 OH2 5008 3.877 11.277 8.720 -0.3870 -0.1430 0.2964 16145TIP3 H1 5009 3.960 11.321 8.701 -1.2802 1.4820 -0.0647 16145TIP3 H2 5010 3.823 11.296 8.643 -2.4257 2.3155 2.1686 16146TIP3 OH2 5011 6.586 3.683 11.349 -0.2312 -0.2975 -0.2739 16146TIP3 H1 5012 6.540 3.737 11.285 -0.3571 -0.0177 0.0546 16146TIP3 H2 5013 6.655 3.740 11.384 0.5873 -0.8055 -0.9964 16147TIP3 OH2 5014 10.651 5.588 1.151 0.1842 -0.3195 -0.0033 16147TIP3 H1 5015 10.593 5.519 1.183 0.6833 0.6107 3.3318 16147TIP3 H2 5016 10.739 5.551 1.158 0.2711 -0.3080 -0.9925 16148TIP3 OH2 5017 6.250 9.337 2.787 0.1369 -0.2120 -0.3648 16148TIP3 H1 5018 6.197 9.258 2.782 -0.0570 -0.0558 -0.7898 16148TIP3 H2 5019 6.208 9.391 2.854 -0.9015 0.3965 -1.4735 16149TIP3 OH2 5020 10.596 10.222 10.154 -0.3860 -0.2556 -0.2889 16149TIP3 H1 5021 10.684 10.233 10.118 -1.6351 3.0575 -2.8183 16149TIP3 H2 5022 10.547 10.177 10.085 -1.6514 1.8757 -0.8877 16150TIP3 OH2 5023 8.059 4.453 10.899 -0.4368 -0.1286 -0.1446 16150TIP3 H1 5024 8.113 4.380 10.929 -0.6414 -0.0606 0.3972 16150TIP3 H2 5025 8.060 4.516 10.972 0.1082 0.6205 -0.7774 16151TIP3 OH2 5026 3.302 4.212 3.085 -0.4093 0.8914 -0.0868 16151TIP3 H1 5027 3.220 4.261 3.089 0.5282 2.5615 -0.3861 16151TIP3 H2 5028 3.354 4.244 3.159 0.3473 0.5542 -0.4538 16152TIP3 OH2 5029 11.832 5.621 12.822 -0.0549 -0.2778 0.0314 16152TIP3 H1 5030 11.780 5.560 12.875 0.5376 -0.5632 0.2954 16152TIP3 H2 5031 11.779 5.700 12.818 0.3508 0.1628 2.0281 16153TIP3 OH2 5032 11.367 7.306 3.681 0.4807 -0.1537 0.2709 16153TIP3 H1 5033 11.420 7.342 3.610 1.2890 -0.6177 0.6191 16153TIP3 H2 5034 11.278 7.333 3.661 0.6346 -0.6365 -1.1328 16154TIP3 OH2 5035 9.533 8.368 9.572 -0.1173 0.4026 -0.5675 16154TIP3 H1 5036 9.506 8.280 9.597 -0.5552 0.5843 -0.3888 16154TIP3 H2 5037 9.613 8.355 9.521 0.1268 -0.0586 -0.0782 16155TIP3 OH2 5038 9.640 1.976 10.284 0.0940 0.5006 0.0637 16155TIP3 H1 5039 9.703 1.927 10.337 -0.6015 -1.2595 -0.6630 16155TIP3 H2 5040 9.684 2.059 10.264 1.9652 -0.4745 -0.0062 16156TIP3 OH2 5041 6.164 7.475 12.335 -0.4019 -0.3184 0.4228 16156TIP3 H1 5042 6.153 7.507 12.425 -1.5860 -0.1428 0.2292 16156TIP3 H2 5043 6.153 7.553 12.281 -1.6170 -0.7448 0.0359 16157TIP3 OH2 5044 9.521 9.028 0.044 -0.2562 -0.8165 -0.7354 16157TIP3 H1 5045 9.513 8.934 0.056 1.7196 -0.8581 0.7398 16157TIP3 H2 5046 9.436 9.063 0.072 -1.1920 -2.1656 -1.7968 16158TIP3 OH2 5047 9.231 10.555 10.509 -0.2234 -0.1357 -0.4648 16158TIP3 H1 5048 9.158 10.530 10.453 -1.5375 0.4182 0.9364 16158TIP3 H2 5049 9.279 10.621 10.458 -1.4166 0.4115 -0.9262 16159TIP3 OH2 5050 11.650 2.220 12.823 -0.6313 0.0122 0.0713 16159TIP3 H1 5051 11.723 2.185 12.772 1.1427 0.3353 2.2485 16159TIP3 H2 5052 11.588 2.147 12.829 -0.2831 -0.4429 -1.3511 16160TIP3 OH2 5053 3.427 0.723 9.131 -0.0990 0.0778 -0.3759 16160TIP3 H1 5054 3.413 0.818 9.138 -0.3701 -0.0268 0.6107 16160TIP3 H2 5055 3.377 0.697 9.054 0.7005 0.8647 -1.1916 16161TIP3 OH2 5056 9.778 8.482 11.492 0.7129 -0.9841 -0.2367 16161TIP3 H1 5057 9.735 8.413 11.441 1.2596 -2.0845 0.7400 16161TIP3 H2 5058 9.816 8.436 11.567 0.4717 0.4886 0.8373 16162TIP3 OH2 5059 6.197 3.035 11.826 0.2933 0.1467 0.1297 16162TIP3 H1 5060 6.273 2.977 11.835 0.0381 -0.1701 0.2684 16162TIP3 H2 5061 6.188 3.048 11.731 0.3131 -0.0920 0.0940 16163TIP3 OH2 5062 0.090 8.095 8.291 0.1872 0.0449 0.1011 16163TIP3 H1 5063 0.160 8.107 8.226 2.0082 0.3522 2.0291 16163TIP3 H2 5064 0.064 8.183 8.315 -1.5556 -0.0542 -1.2235 16164TIP3 OH2 5065 0.644 10.784 0.050 -0.1015 -0.1079 0.3596 16164TIP3 H1 5066 0.549 10.799 0.049 -0.0478 0.3224 1.2487 16164TIP3 H2 5067 0.658 10.724 0.124 0.5395 1.4702 1.5671 16165TIP3 OH2 5068 6.881 1.458 9.984 0.0819 -0.5984 -0.2994 16165TIP3 H1 5069 6.875 1.435 9.891 1.2449 -2.0147 -0.0672 16165TIP3 H2 5070 6.879 1.554 9.985 -0.0473 -0.5573 -1.7656 16166TIP3 OH2 5071 4.952 4.403 8.722 0.0878 -0.6136 -1.0343 16166TIP3 H1 5072 4.985 4.474 8.667 -1.0987 1.0305 0.2537 16166TIP3 H2 5073 4.979 4.428 8.811 -1.3139 -1.1777 -0.4209 16167TIP3 OH2 5074 3.787 10.631 2.009 -0.5138 -0.1024 -0.2348 16167TIP3 H1 5075 3.877 10.601 1.994 -0.2204 1.2563 -1.4396 16167TIP3 H2 5076 3.732 10.562 1.971 0.0845 0.0210 -1.3673 16168TIP3 OH2 5077 3.953 6.118 2.986 0.0688 -0.1680 0.1781 16168TIP3 H1 5078 3.949 6.024 3.004 -0.5178 0.1256 1.7183 16168TIP3 H2 5079 3.862 6.142 2.968 0.1967 0.1423 -0.0521 16169TIP3 OH2 5080 6.111 3.932 4.433 -0.3831 -0.0199 -0.1345 16169TIP3 H1 5081 6.027 3.888 4.419 -1.1260 1.2372 0.2567 16169TIP3 H2 5082 6.092 4.001 4.496 1.2004 -0.4420 0.8622 16170TIP3 OH2 5083 10.790 0.189 3.766 0.7427 -0.1226 -0.2842 16170TIP3 H1 5084 10.881 0.162 3.776 0.0567 -2.7028 -0.4696 16170TIP3 H2 5085 10.742 0.108 3.749 -1.9975 0.7758 2.3637 16171TIP3 OH2 5086 4.249 7.176 8.951 -0.0727 0.4259 -0.4353 16171TIP3 H1 5087 4.275 7.211 9.036 -2.8229 1.1747 0.1743 16171TIP3 H2 5088 4.181 7.112 8.970 -2.2042 2.0286 -2.0868 16172TIP3 OH2 5089 4.574 2.141 8.306 0.1166 -0.0306 0.2250 16172TIP3 H1 5090 4.630 2.195 8.251 0.2974 -0.3180 0.1277 16172TIP3 H2 5091 4.626 2.064 8.326 -0.8893 -1.1961 -1.3993 16173TIP3 OH2 5092 10.351 3.521 2.185 -0.1728 0.2170 -0.4409 16173TIP3 H1 5093 10.294 3.445 2.179 -0.0674 0.1724 -0.9144 16173TIP3 H2 5094 10.327 3.562 2.268 -0.2150 -0.3439 -0.1673 16174TIP3 OH2 5095 4.863 6.018 8.665 -0.5216 0.1854 -0.9025 16174TIP3 H1 5096 4.921 6.091 8.641 -1.5191 0.9886 -0.8994 16174TIP3 H2 5097 4.808 6.004 8.588 -0.1050 -0.8217 -1.0405 16175TIP3 OH2 5098 8.418 9.479 2.969 0.6415 0.3179 0.3180 16175TIP3 H1 5099 8.459 9.562 2.995 1.5498 -0.0274 0.0425 16175TIP3 H2 5100 8.477 9.412 3.003 0.6832 -0.1785 -0.6953 16176TIP3 OH2 5101 9.027 6.338 11.212 -0.2691 0.1940 0.3992 16176TIP3 H1 5102 9.055 6.333 11.121 -0.3828 1.6426 0.2696 16176TIP3 H2 5103 8.933 6.320 11.210 -0.2555 0.1455 0.2496 16177TIP3 OH2 5104 8.310 9.803 9.357 -0.5499 0.0233 -0.5949 16177TIP3 H1 5105 8.248 9.734 9.381 -0.3733 -0.2798 -0.9925 16177TIP3 H2 5106 8.396 9.762 9.367 -0.4248 0.3286 -0.3976 16178TIP3 OH2 5107 11.649 10.848 12.527 -0.0232 -0.1749 -0.2117 16178TIP3 H1 5108 11.597 10.821 12.451 0.4549 1.2930 -1.1064 16178TIP3 H2 5109 11.734 10.872 12.490 0.1275 0.8255 0.7373 16179TIP3 OH2 5110 7.243 1.666 8.311 0.1816 -0.0091 -0.5635 16179TIP3 H1 5111 7.211 1.680 8.222 -1.6547 -0.1477 0.0444 16179TIP3 H2 5112 7.285 1.580 8.308 -1.8588 -1.0425 -0.7998 16180TIP3 OH2 5113 8.813 8.520 11.332 0.1090 -0.0906 0.5094 16180TIP3 H1 5114 8.774 8.604 11.358 -3.9407 -0.8601 -2.1393 16180TIP3 H2 5115 8.847 8.535 11.244 -3.0178 -1.6034 -1.1201 16181TIP3 OH2 5116 9.255 2.100 11.248 0.2278 0.1963 -0.2464 16181TIP3 H1 5117 9.241 2.021 11.196 0.7190 -0.4417 0.5693 16181TIP3 H2 5118 9.234 2.074 11.338 -2.4782 1.7884 -0.3176 16182TIP3 OH2 5119 2.503 9.308 2.776 -0.3218 -0.2958 0.2545 16182TIP3 H1 5120 2.503 9.392 2.821 -1.4819 0.9206 -1.8492 16182TIP3 H2 5121 2.595 9.292 2.755 0.1080 -0.3820 2.0131 16183TIP3 OH2 5122 11.268 6.632 1.026 0.3312 0.2442 0.0627 16183TIP3 H1 5123 11.240 6.586 0.947 0.8276 2.1272 -1.2806 16183TIP3 H2 5124 11.192 6.629 1.084 -0.1769 -0.8322 -0.6244 16184TIP3 OH2 5125 4.360 0.345 10.135 0.2499 0.2811 0.0455 16184TIP3 H1 5126 4.425 0.348 10.206 1.1993 0.9910 -0.8322 16184TIP3 H2 5127 4.285 0.393 10.169 0.5711 0.3394 0.6865 16185TIP3 OH2 5128 5.779 0.443 11.747 -0.1117 0.0263 0.3577 16185TIP3 H1 5129 5.789 0.532 11.782 0.2134 0.2791 -0.3590 16185TIP3 H2 5130 5.764 0.389 11.824 -0.3605 0.7100 0.8028 16186TIP3 OH2 5131 11.905 5.809 1.658 -0.0802 0.0573 -0.0123 16186TIP3 H1 5132 11.927 5.791 1.567 -1.5077 -1.0545 -0.1661 16186TIP3 H2 5133 11.827 5.756 1.675 -0.8477 1.5418 1.3560 16187TIP3 OH2 5134 11.556 10.843 4.159 0.2054 0.2635 0.3497 16187TIP3 H1 5135 11.527 10.934 4.151 0.5229 0.3735 0.4020 16187TIP3 H2 5136 11.488 10.792 4.115 0.4025 0.5929 -0.3543 16188TIP3 OH2 5137 2.250 9.774 12.951 0.8604 0.1061 -0.0181 16188TIP3 H1 5138 2.301 9.712 12.900 2.1084 0.7051 0.4632 16188TIP3 H2 5139 2.210 9.832 12.886 -0.5377 -1.3225 -0.4857 16189TIP3 OH2 5140 7.892 11.724 9.217 -0.6166 -0.0889 0.9375 16189TIP3 H1 5141 7.870 11.817 9.209 -2.3726 -0.4012 1.5923 16189TIP3 H2 5142 7.817 11.679 9.179 -0.5646 -1.2493 2.1304 16190TIP3 OH2 5143 5.641 5.162 2.082 0.3562 -0.8314 0.5013 16190TIP3 H1 5144 5.696 5.088 2.107 2.1382 0.6640 1.3285 16190TIP3 H2 5145 5.704 5.229 2.054 -0.9409 1.2915 2.3392 16191TIP3 OH2 5146 3.226 3.171 3.292 0.4132 0.5024 -0.2804 16191TIP3 H1 5147 3.263 3.215 3.368 -2.0592 0.7924 0.8562 16191TIP3 H2 5148 3.218 3.079 3.318 -1.0737 0.7175 0.1495 16192TIP3 OH2 5149 5.094 5.181 9.363 -0.0956 0.0012 0.5144 16192TIP3 H1 5150 5.124 5.262 9.404 -0.2750 0.0612 0.5272 16192TIP3 H2 5151 5.173 5.142 9.326 -0.1752 0.7669 -0.5208 16193TIP3 OH2 5152 3.364 4.380 1.670 -0.3626 0.0800 0.1386 16193TIP3 H1 5153 3.343 4.446 1.736 0.4383 0.3778 0.1084 16193TIP3 H2 5154 3.405 4.429 1.599 0.9814 -0.5272 0.4595 16194TIP3 OH2 5155 8.616 7.188 8.864 0.7372 0.2558 0.4063 16194TIP3 H1 5156 8.607 7.105 8.817 0.6388 0.1724 0.5723 16194TIP3 H2 5157 8.704 7.186 8.901 0.7956 0.2991 0.2702 16195TIP3 OH2 5158 1.069 11.815 9.492 -0.0819 -0.1521 0.1035 16195TIP3 H1 5159 1.152 11.775 9.516 -0.4687 -0.2886 1.2954 16195TIP3 H2 5160 1.003 11.755 9.527 -0.6906 -0.1457 -0.9950 16196TIP3 OH2 5161 3.579 2.393 0.257 0.2350 -0.1410 -0.0089 16196TIP3 H1 5162 3.588 2.392 0.162 -1.0796 -1.0286 -0.1483 16196TIP3 H2 5163 3.599 2.304 0.285 -0.0192 -0.0488 0.4788 16197TIP3 OH2 5164 5.041 6.718 1.059 -0.5887 0.0628 -0.6158 16197TIP3 H1 5165 5.004 6.632 1.077 0.8498 -0.4051 0.2041 16197TIP3 H2 5166 5.038 6.764 1.142 -0.4573 0.4630 -0.8281 16198TIP3 OH2 5167 2.126 6.931 3.349 0.0071 0.4834 -0.1514 16198TIP3 H1 5168 2.047 6.984 3.348 -0.2354 0.1508 0.5224 16198TIP3 H2 5169 2.098 6.844 3.324 0.3301 0.5729 -0.8348 16199TIP3 OH2 5170 3.532 7.404 0.073 -0.5299 -0.3157 0.4176 16199TIP3 H1 5171 3.620 7.399 0.109 0.1921 -0.0149 -1.2013 16199TIP3 H2 5172 3.537 7.354 -0.009 -0.8442 2.6171 -1.5436 16200TIP3 OH2 5173 1.847 1.309 12.341 0.2975 -0.0480 0.1679 16200TIP3 H1 5174 1.899 1.258 12.402 -1.6759 -0.8619 1.2865 16200TIP3 H2 5175 1.856 1.264 12.257 0.5734 -0.7724 0.5843 16201TIP3 OH2 5176 11.564 9.536 9.249 0.0252 -0.0813 -0.1440 16201TIP3 H1 5177 11.505 9.507 9.179 0.5013 -1.8915 0.1314 16201TIP3 H2 5178 11.572 9.460 9.307 2.0164 0.3280 0.2216 16202TIP3 OH2 5179 7.332 7.629 5.039 1.1310 -0.5434 0.0653 16202TIP3 H1 5180 7.320 7.704 5.097 0.1196 -1.0752 0.5739 16202TIP3 H2 5181 7.394 7.573 5.086 -0.5428 -1.5143 1.2350 16203TIP3 OH2 5182 9.318 1.246 0.681 -0.4709 -0.1640 -0.0820 16203TIP3 H1 5183 9.242 1.189 0.666 -1.6608 1.0922 0.9279 16203TIP3 H2 5184 9.341 1.278 0.594 0.0397 -1.8954 -0.6429 16204TIP3 OH2 5185 9.180 4.494 12.531 0.5250 0.2663 0.4731 16204TIP3 H1 5186 9.096 4.459 12.500 0.3952 1.5198 -0.6618 16204TIP3 H2 5187 9.175 4.587 12.513 2.3756 0.2818 -0.0924 16205TIP3 OH2 5188 9.620 9.794 4.122 0.2375 0.3518 0.0914 16205TIP3 H1 5189 9.548 9.823 4.178 0.1732 0.2932 0.0398 16205TIP3 H2 5190 9.601 9.702 4.104 0.9158 0.0226 0.9822 16206TIP3 OH2 5191 7.419 4.148 10.784 0.2145 -0.1277 -0.1407 16206TIP3 H1 5192 7.472 4.071 10.763 -0.7886 -0.5464 -1.2463 16206TIP3 H2 5193 7.444 4.213 10.718 1.5948 0.7967 1.2267 16207TIP3 OH2 5194 10.660 6.371 2.883 0.0146 -0.3764 0.0140 16207TIP3 H1 5195 10.575 6.414 2.873 -0.3198 -0.6009 1.6463 16207TIP3 H2 5196 10.685 6.346 2.794 -1.3882 0.1278 -0.5464 16208TIP3 OH2 5197 5.100 1.142 9.879 -0.7694 0.0347 -0.0290 16208TIP3 H1 5198 5.112 1.053 9.911 -1.0292 -1.2691 -3.1879 16208TIP3 H2 5199 5.182 1.186 9.900 0.3484 -1.7093 -0.4744 16209TIP3 OH2 5200 9.261 5.012 2.878 -0.0941 -0.4491 0.7076 16209TIP3 H1 5201 9.334 5.072 2.895 -1.8078 2.5683 -1.5709 16209TIP3 H2 5202 9.197 5.033 2.947 -0.6737 0.3766 -0.0600 16210TIP3 OH2 5203 8.030 4.213 3.229 -0.3630 0.8222 0.2334 16210TIP3 H1 5204 8.008 4.144 3.165 -0.0346 0.1057 0.8707 16210TIP3 H2 5205 7.991 4.292 3.193 -1.3866 0.1647 -0.1550 16211TIP3 OH2 5206 5.904 8.042 2.911 0.3921 -0.1218 -0.8831 16211TIP3 H1 5207 5.921 8.101 2.837 2.1987 0.9825 0.3167 16211TIP3 H2 5208 5.816 8.008 2.895 0.3973 0.7206 -3.0912 16212TIP3 OH2 5209 7.150 9.052 1.919 0.0156 0.3043 -0.1894 16212TIP3 H1 5210 7.116 8.970 1.883 -0.2891 -0.1554 1.1159 16212TIP3 H2 5211 7.228 9.069 1.867 0.1577 -0.8801 -0.4054 16213TIP3 OH2 5212 7.515 7.203 1.289 -0.7078 -0.4171 -0.0304 16213TIP3 H1 5213 7.523 7.171 1.199 0.9611 0.3897 -0.2110 16213TIP3 H2 5214 7.421 7.220 1.300 -0.9341 -0.4399 -1.6379 16214TIP3 OH2 5215 3.003 7.821 3.723 -0.4666 0.0972 0.1516 16214TIP3 H1 5216 2.952 7.776 3.789 -0.7119 0.9767 0.5849 16214TIP3 H2 5217 2.958 7.905 3.711 0.2987 0.4720 -0.2027 16215TIP3 OH2 5218 1.478 1.158 9.806 0.5156 -0.2889 0.0238 16215TIP3 H1 5219 1.573 1.159 9.809 0.5265 -1.4401 1.7813 16215TIP3 H2 5220 1.454 1.072 9.842 -1.1394 -1.4439 -3.4463 16216TIP3 OH2 5221 7.045 1.364 12.029 -0.0167 0.3020 -0.1027 16216TIP3 H1 5222 7.084 1.303 11.967 -0.2084 1.6197 -1.5824 16216TIP3 H2 5223 7.104 1.362 12.105 1.4061 0.1712 -1.1564 16217TIP3 OH2 5224 9.548 6.662 2.023 -0.0163 -0.5451 0.3208 16217TIP3 H1 5225 9.631 6.650 2.070 0.3848 1.0771 0.0877 16217TIP3 H2 5226 9.484 6.615 2.076 0.6983 -0.0566 1.6591 16218TIP3 OH2 5227 0.641 5.824 1.826 0.4434 0.3802 -0.7028 16218TIP3 H1 5228 0.658 5.802 1.918 0.6702 -0.6629 -0.9815 16218TIP3 H2 5229 0.715 5.879 1.801 2.5536 -2.5050 -1.3335 16219TIP3 OH2 5230 6.177 10.611 10.498 0.9517 0.6847 0.4109 16219TIP3 H1 5231 6.109 10.674 10.522 0.0291 0.1132 -0.6229 16219TIP3 H2 5232 6.175 10.546 10.568 -0.7876 -0.2523 -0.4550 16220TIP3 OH2 5233 6.952 4.353 12.380 -0.7374 0.1960 0.0791 16220TIP3 H1 5234 6.945 4.419 12.312 -0.3597 1.5511 1.3109 16220TIP3 H2 5235 6.931 4.271 12.336 -2.0403 1.2195 -1.3116 16221TIP3 OH2 5236 5.264 9.546 8.512 -0.1117 0.0684 -0.0640 16221TIP3 H1 5237 5.346 9.586 8.483 -0.6027 0.9334 -0.2904 16221TIP3 H2 5238 5.198 9.613 8.495 -1.3811 -1.7255 -2.8657 16222TIP3 OH2 5239 11.461 4.559 10.714 -0.0535 -0.5634 0.2844 16222TIP3 H1 5240 11.535 4.528 10.663 -0.2855 -0.8595 0.1218 16222TIP3 H2 5241 11.485 4.542 10.805 1.5152 2.3779 0.5281 16223TIP3 OH2 5242 9.341 4.810 10.036 0.1825 -0.3377 -0.4096 16223TIP3 H1 5243 9.369 4.828 9.946 0.1333 -2.7289 -0.9571 16223TIP3 H2 5244 9.329 4.715 10.039 -1.4924 -0.1195 1.6644 16224TIP3 OH2 5245 9.971 9.736 11.722 -1.2206 -0.9696 0.2252 16224TIP3 H1 5246 9.961 9.644 11.697 -0.6325 -0.9378 -0.1606 16224TIP3 H2 5247 10.039 9.769 11.664 -0.9008 -0.4824 0.8586 16225TIP3 OH2 5248 4.479 5.163 0.351 -0.1278 0.0742 -0.5957 16225TIP3 H1 5249 4.482 5.252 0.315 0.0615 0.3800 0.1514 16225TIP3 H2 5250 4.399 5.161 0.404 0.3953 0.1435 0.2217 16226TIP3 OH2 5251 7.552 5.076 1.698 -0.6597 -0.2007 0.1905 16226TIP3 H1 5252 7.614 5.115 1.637 0.1586 -1.6440 0.0368 16226TIP3 H2 5253 7.480 5.139 1.704 0.6464 1.3519 0.0892 16227TIP3 OH2 5254 7.966 5.089 11.369 0.7529 -0.0419 -0.6083 16227TIP3 H1 5255 7.967 5.041 11.286 -0.1290 -1.0996 -0.0385 16227TIP3 H2 5256 7.939 5.177 11.346 -2.4504 -1.0290 -1.1506 16228TIP3 OH2 5257 10.058 3.807 8.858 -0.0323 -0.3800 0.0993 16228TIP3 H1 5258 10.009 3.777 8.782 -3.2018 0.2029 1.7692 16228TIP3 H2 5259 10.102 3.887 8.829 -1.7775 0.2358 -0.9553 16229TIP3 OH2 5260 3.208 4.853 0.220 -0.6237 0.0821 0.0101 16229TIP3 H1 5261 3.195 4.948 0.225 1.0650 0.3876 -0.6488 16229TIP3 H2 5262 3.184 4.830 0.130 0.2793 0.1408 -0.2586 16230TIP3 OH2 5263 11.158 11.812 8.785 -0.1415 -0.9187 0.4107 16230TIP3 H1 5264 11.215 11.738 8.767 0.2035 -1.0782 2.0073 16230TIP3 H2 5265 11.201 11.887 8.743 1.5980 -0.9290 2.0464 16231TIP3 OH2 5266 3.541 3.238 2.721 0.1290 -0.4792 -0.1689 16231TIP3 H1 5267 3.621 3.187 2.708 0.3654 -0.6808 1.7823 16231TIP3 H2 5268 3.477 3.198 2.663 0.9976 -1.3758 -0.5373 16232TIP3 OH2 5269 7.211 8.038 4.580 0.1385 -0.1127 -0.1929 16232TIP3 H1 5270 7.277 8.079 4.636 0.2767 -0.0336 -0.4121 16232TIP3 H2 5271 7.136 8.026 4.638 0.4875 -0.5882 0.1700 16233TIP3 OH2 5272 2.543 0.429 3.326 -0.6133 0.1335 -0.1124 16233TIP3 H1 5273 2.530 0.408 3.419 -1.2588 -1.5563 -0.5447 16233TIP3 H2 5274 2.526 0.523 3.320 -1.5483 0.0916 1.3268 16234TIP3 OH2 5275 11.348 8.473 9.308 0.1634 0.0352 -0.3166 16234TIP3 H1 5276 11.442 8.490 9.302 0.2583 -0.3634 -0.0047 16234TIP3 H2 5277 11.311 8.517 9.231 0.6702 -0.2747 -0.7489 16235TIP3 OH2 5278 4.680 3.997 3.484 -0.0212 -0.4511 0.7482 16235TIP3 H1 5279 4.614 4.011 3.553 0.5467 1.3534 0.9741 16235TIP3 H2 5280 4.758 3.969 3.532 -0.0236 -0.5418 0.6975 16236TIP3 OH2 5281 8.336 7.234 3.399 0.1667 -0.0894 -0.5254 16236TIP3 H1 5282 8.295 7.269 3.477 0.9807 0.0732 -0.1569 16236TIP3 H2 5283 8.386 7.308 3.362 0.7934 -0.4873 -0.4959 16237TIP3 OH2 5284 9.999 9.865 12.777 -0.4218 -0.5843 0.3812 16237TIP3 H1 5285 10.026 9.866 12.869 -0.6439 -0.1686 0.4417 16237TIP3 H2 5286 9.951 9.783 12.767 -2.9210 0.6629 1.3745 16238TIP3 OH2 5287 4.597 11.375 4.391 -0.3939 0.3076 -0.8662 16238TIP3 H1 5288 4.669 11.383 4.454 -1.6119 -0.0784 0.6315 16238TIP3 H2 5289 4.589 11.462 4.353 0.8262 0.3708 -1.0349 16239TIP3 OH2 5290 0.230 0.981 4.239 1.0671 0.2464 -0.1732 16239TIP3 H1 5291 0.172 0.969 4.314 0.8179 1.4902 -0.1483 16239TIP3 H2 5292 0.300 1.038 4.270 2.6813 -1.7023 -0.0439 16240TIP3 OH2 5293 2.061 4.093 11.277 -0.9066 -0.7689 0.2860 16240TIP3 H1 5294 2.148 4.130 11.263 -1.1148 -0.2535 0.3389 16240TIP3 H2 5295 2.001 4.157 11.240 -1.1670 -2.4182 -2.4360 16241TIP3 OH2 5296 4.809 10.981 11.531 -0.2115 0.8942 0.5507 16241TIP3 H1 5297 4.898 10.954 11.505 -0.6867 -0.6762 0.4498 16241TIP3 H2 5298 4.785 10.921 11.601 -0.6384 2.2973 1.6462 16242TIP3 OH2 5299 10.464 9.147 1.166 0.3343 0.3414 0.5967 16242TIP3 H1 5300 10.459 9.092 1.088 -0.4532 -0.1584 0.9916 16242TIP3 H2 5301 10.422 9.229 1.140 -0.9361 -0.2157 0.8094 16243TIP3 OH2 5302 4.450 10.298 2.098 0.0186 0.3257 0.4718 16243TIP3 H1 5303 4.436 10.210 2.134 -1.6853 0.2217 -0.3235 16243TIP3 H2 5304 4.539 10.297 2.065 0.4833 -0.6526 1.6868 16244TIP3 OH2 5305 5.869 4.706 0.295 0.2239 -0.0116 0.7988 16244TIP3 H1 5306 5.885 4.761 0.218 -1.4727 -0.7097 -0.0997 16244TIP3 H2 5307 5.912 4.753 0.367 -0.9582 2.4172 0.0364 16245TIP3 OH2 5308 10.331 4.041 12.453 -0.4455 -0.3461 -0.3719 16245TIP3 H1 5309 10.292 3.979 12.392 -0.5906 -1.8885 1.2209 16245TIP3 H2 5310 10.273 4.117 12.450 -0.6965 -0.5583 -1.7750 16246TIP3 OH2 5311 9.562 5.155 1.403 -0.0531 -0.3373 0.2624 16246TIP3 H1 5312 9.619 5.096 1.452 -0.8412 -0.5924 0.9150 16246TIP3 H2 5313 9.501 5.189 1.469 -1.8920 -1.5807 -0.6775 16247TIP3 OH2 5314 7.948 2.204 1.697 0.2772 0.2870 0.4812 16247TIP3 H1 5315 7.979 2.173 1.612 -1.6728 -0.0907 -0.1571 16247TIP3 H2 5316 7.982 2.293 1.706 3.0262 -0.7102 0.7276 16248TIP3 OH2 5317 5.322 11.357 9.429 -0.3960 0.1303 0.3563 16248TIP3 H1 5318 5.306 11.272 9.471 -0.2880 -0.3318 -0.5062 16248TIP3 H2 5319 5.330 11.336 9.336 1.3971 0.8652 0.3133 16249TIP3 OH2 5320 9.588 8.272 9.170 0.2829 0.0203 0.0547 16249TIP3 H1 5321 9.630 8.298 9.252 1.4210 -0.4837 -0.3466 16249TIP3 H2 5322 9.524 8.341 9.153 1.8543 1.5438 0.0130 16250TIP3 OH2 5323 0.553 2.235 1.939 -0.1645 -0.2345 -0.0840 16250TIP3 H1 5324 0.493 2.214 1.867 -0.5339 -0.3074 0.2421 16250TIP3 H2 5325 0.603 2.155 1.953 -1.5348 -0.9087 1.1232 16251TIP3 OH2 5326 5.435 10.108 -0.003 -0.2706 0.3038 -0.2261 16251TIP3 H1 5327 5.350 10.074 -0.030 -0.0226 -1.6322 1.2625 16251TIP3 H2 5328 5.418 10.156 0.077 0.1219 -0.8788 0.5977 16252TIP3 OH2 5329 1.586 9.896 3.366 -0.3507 0.0257 0.2841 16252TIP3 H1 5330 1.673 9.892 3.326 -0.0730 0.9668 0.7484 16252TIP3 H2 5331 1.553 9.806 3.364 0.7487 -0.3871 0.3514 16253TIP3 OH2 5332 3.539 7.512 11.078 0.5315 0.5643 -0.4118 16253TIP3 H1 5333 3.552 7.566 11.156 2.3861 0.3435 -0.5323 16253TIP3 H2 5334 3.607 7.541 11.017 1.8539 -2.1023 -0.3432 16254TIP3 OH2 5335 2.573 9.947 4.112 0.0276 -0.0357 -0.8880 16254TIP3 H1 5336 2.539 9.944 4.022 0.2110 -0.3528 -0.9516 16254TIP3 H2 5337 2.533 10.024 4.151 -1.8516 -1.1460 -0.5107 16255TIP3 OH2 5338 2.549 0.441 0.500 0.0246 0.3884 -0.4018 16255TIP3 H1 5339 2.518 0.417 0.413 0.0986 -1.4435 0.0310 16255TIP3 H2 5340 2.614 0.509 0.485 -0.0593 0.1802 -1.7655 16256TIP3 OH2 5341 8.580 8.418 0.578 0.3333 0.1469 -0.6835 16256TIP3 H1 5342 8.617 8.417 0.490 0.4906 -1.6769 -0.6401 16256TIP3 H2 5343 8.656 8.421 0.636 0.3313 -0.6378 -0.6213 16257TIP3 OH2 5344 0.186 6.001 12.064 -0.0351 -0.1576 -0.4528 16257TIP3 H1 5345 0.262 5.951 12.092 1.7156 1.8438 -1.3095 16257TIP3 H2 5346 0.213 6.092 12.072 -1.4738 0.6090 -2.9860 16258TIP3 OH2 5347 0.054 5.944 12.680 0.5576 0.1854 0.1820 16258TIP3 H1 5348 0.003 5.955 12.600 2.6652 2.4763 -0.9654 16258TIP3 H2 5349 0.010 6.000 12.744 -1.1436 -1.6658 0.7638 16259TIP3 OH2 5350 6.797 9.520 10.093 0.4628 -0.0996 -0.1448 16259TIP3 H1 5351 6.859 9.583 10.130 0.3444 -0.1231 0.0936 16259TIP3 H2 5352 6.762 9.473 10.169 -2.0665 1.9198 0.0772 16260TIP3 OH2 5353 8.500 11.435 8.162 -0.0461 -0.4872 -0.6535 16260TIP3 H1 5354 8.479 11.517 8.117 -2.8063 -0.3687 0.5945 16260TIP3 H2 5355 8.465 11.366 8.105 -0.7233 -0.5403 -0.1902 16261TIP3 OH2 5356 4.719 10.387 10.291 0.1380 0.1757 0.4708 16261TIP3 H1 5357 4.646 10.433 10.333 -0.2317 1.0147 -1.0398 16261TIP3 H2 5358 4.680 10.344 10.215 1.2034 0.6436 -0.3668 16262TIP3 OH2 5359 2.236 11.030 12.185 0.7210 0.9054 -0.2699 16262TIP3 H1 5360 2.175 10.961 12.212 0.4956 0.9607 -0.6347 16262TIP3 H2 5361 2.320 11.004 12.222 0.8022 0.0482 -1.0408 16263TIP3 OH2 5362 2.575 7.646 11.778 0.2497 0.1420 0.1614 16263TIP3 H1 5363 2.535 7.728 11.751 -1.6282 -0.7954 -0.0740 16263TIP3 H2 5364 2.546 7.634 11.868 0.8257 -0.0841 0.3185 16264TIP3 OH2 5365 4.264 11.315 0.981 0.1840 -0.0162 -0.1022 16264TIP3 H1 5366 4.239 11.407 0.989 1.0681 0.1335 1.8075 16264TIP3 H2 5367 4.184 11.266 1.000 0.4253 0.4341 2.5449 16265TIP3 OH2 5368 1.966 1.486 2.405 0.2739 0.2822 0.0287 16265TIP3 H1 5369 2.034 1.551 2.387 0.6815 0.2207 1.2637 16265TIP3 H2 5370 1.947 1.448 2.320 2.3459 -0.2314 -0.2661 16266TIP3 OH2 5371 5.015 1.845 12.657 0.2322 0.2588 0.4031 16266TIP3 H1 5372 5.090 1.866 12.714 0.8821 -0.6198 -0.1029 16266TIP3 H2 5373 5.053 1.793 12.586 -0.3585 2.2687 -1.5050 16267TIP3 OH2 5374 6.151 8.160 1.533 -0.8494 0.5033 -0.4006 16267TIP3 H1 5375 6.104 8.110 1.466 1.5046 -2.1065 -0.2477 16267TIP3 H2 5376 6.212 8.215 1.484 0.1484 -0.6401 -0.4723 16268TIP3 OH2 5377 9.715 2.670 10.550 -1.0145 -0.4555 -0.3181 16268TIP3 H1 5378 9.702 2.720 10.630 -1.4007 -0.2620 -0.4955 16268TIP3 H2 5379 9.753 2.733 10.488 0.2597 -0.8770 0.0274 16269TIP3 OH2 5380 7.700 0.936 1.209 -0.3077 -0.6362 0.0590 16269TIP3 H1 5381 7.658 0.888 1.280 0.0331 -1.7162 -0.4362 16269TIP3 H2 5382 7.794 0.924 1.224 -0.2265 -1.8530 -1.1634 16270TIP3 OH2 5383 0.891 6.062 11.495 -0.3952 0.1774 -0.2088 16270TIP3 H1 5384 0.803 6.042 11.527 -0.7909 1.4755 -0.4310 16270TIP3 H2 5385 0.936 6.099 11.571 -0.5772 1.0449 -0.5126 16271TIP3 OH2 5386 8.012 8.299 9.555 0.0190 0.0970 -0.2561 16271TIP3 H1 5387 7.935 8.295 9.498 1.4580 -2.4451 -2.2197 16271TIP3 H2 5388 7.977 8.288 9.643 -1.8812 -1.0828 -1.1030 16272TIP3 OH2 5389 9.775 7.098 11.607 -0.1027 0.2374 -0.0560 16272TIP3 H1 5390 9.830 7.140 11.540 -2.4586 0.8054 -1.7750 16272TIP3 H2 5391 9.755 7.012 11.571 -0.2087 -0.0198 0.6116 16273TIP3 OH2 5392 8.319 1.981 1.677 0.6277 -0.1399 -0.0845 16273TIP3 H1 5393 8.396 1.928 1.658 0.3902 0.2279 -2.3072 16273TIP3 H2 5394 8.347 2.071 1.660 0.0575 0.1145 0.2924 16274TIP3 OH2 5395 9.884 6.339 9.564 0.5755 -0.1736 0.2733 16274TIP3 H1 5396 9.951 6.407 9.571 0.6566 -0.3356 1.4080 16274TIP3 H2 5397 9.933 6.260 9.540 0.8997 -0.3943 1.5432 16275TIP3 OH2 5398 0.495 7.822 9.082 -0.2730 -0.0578 0.5854 16275TIP3 H1 5399 0.535 7.907 9.061 -0.8810 0.1396 0.2011 16275TIP3 H2 5400 0.561 7.758 9.056 0.1328 0.2884 0.7393 16276TIP3 OH2 5401 6.949 6.625 12.999 0.0274 -0.2713 -0.4446 16276TIP3 H1 5402 6.984 6.578 12.923 1.9150 0.4235 -0.0640 16276TIP3 H2 5403 6.953 6.562 13.071 2.4426 0.3116 0.0367 16277TIP3 OH2 5404 0.356 1.862 0.356 -0.9296 0.0536 0.1042 16277TIP3 H1 5405 0.415 1.826 0.290 0.8135 0.1670 1.5205 16277TIP3 H2 5406 0.394 1.947 0.378 -0.4545 -0.6897 2.4224 16278TIP3 OH2 5407 7.220 4.037 5.153 -0.3951 0.4401 0.4586 16278TIP3 H1 5408 7.237 4.091 5.230 -0.9002 -2.0590 2.4732 16278TIP3 H2 5409 7.135 4.067 5.120 0.0785 1.8988 0.4971 16279TIP3 OH2 5410 9.559 10.972 10.449 -0.1150 0.6751 0.4044 16279TIP3 H1 5411 9.610 11.007 10.377 1.0611 -0.6646 0.5567 16279TIP3 H2 5412 9.529 11.050 10.497 -0.2166 1.5475 -1.0168 16280TIP3 OH2 5413 7.586 2.339 9.057 0.5794 -0.1623 0.0238 16280TIP3 H1 5414 7.614 2.424 9.093 0.1413 -0.5167 1.2674 16280TIP3 H2 5415 7.535 2.300 9.128 0.4962 -1.3273 -0.6676 16281TIP3 OH2 5416 5.975 1.121 11.750 -0.3198 0.2070 -0.2826 16281TIP3 H1 5417 6.067 1.097 11.734 -0.3551 0.4388 -0.8578 16281TIP3 H2 5418 5.925 1.051 11.708 -0.4258 -1.4558 2.4207 16282TIP3 OH2 5419 4.423 11.024 0.744 -0.2190 -0.2435 0.0532 16282TIP3 H1 5420 4.463 11.009 0.830 1.0847 0.5453 -0.3996 16282TIP3 H2 5421 4.339 10.978 0.750 0.9683 -2.5196 0.8038 16283TIP3 OH2 5422 2.930 8.902 12.953 0.2346 0.4884 0.3878 16283TIP3 H1 5423 2.875 8.950 12.892 1.1568 1.3742 0.2349 16283TIP3 H2 5424 2.869 8.862 13.015 -0.7695 -0.9438 -1.4416 16284TIP3 OH2 5425 1.231 0.432 3.636 0.5215 -0.1810 0.2420 16284TIP3 H1 5426 1.213 0.384 3.717 -0.3085 -2.8493 -1.3948 16284TIP3 H2 5427 1.283 0.371 3.583 -1.4965 0.2000 -2.4001 16285TIP3 OH2 5428 10.464 2.747 2.187 0.4026 -0.1022 -0.2975 16285TIP3 H1 5429 10.406 2.675 2.164 0.2653 0.0905 -0.5567 16285TIP3 H2 5430 10.521 2.757 2.111 -0.1833 0.6692 -0.6424 16286TIP3 OH2 5431 4.238 2.837 8.842 -0.5452 -0.1544 -0.2822 16286TIP3 H1 5432 4.164 2.778 8.828 -1.3767 -0.0015 2.7198 16286TIP3 H2 5433 4.227 2.869 8.932 1.8892 1.7369 -0.5301 16287TIP3 OH2 5434 10.696 11.835 3.732 -0.0519 0.0942 0.2929 16287TIP3 H1 5435 10.710 11.777 3.657 3.0587 0.6444 0.2731 16287TIP3 H2 5436 10.659 11.780 3.800 -1.9013 -0.6711 -1.2534 16288TIP3 OH2 5437 3.948 5.596 10.132 0.1708 0.2724 0.2641 16288TIP3 H1 5438 3.882 5.532 10.105 1.1626 -1.2634 1.3216 16288TIP3 H2 5439 3.907 5.681 10.115 -1.3511 -0.6161 -0.8153 16289TIP3 OH2 5440 10.365 3.548 2.478 0.0320 -0.1037 0.7091 16289TIP3 H1 5441 10.439 3.597 2.514 -0.2740 -0.5977 2.0633 16289TIP3 H2 5442 10.390 3.456 2.488 -0.7096 -0.2695 1.0935 16290TIP3 OH2 5443 6.134 3.794 2.345 0.3693 0.2271 0.0913 16290TIP3 H1 5444 6.079 3.786 2.267 0.3298 -0.0789 0.1467 16290TIP3 H2 5445 6.138 3.888 2.362 0.6813 0.3302 -0.4969 16291TIP3 OH2 5446 4.962 9.311 12.393 0.5032 0.4243 -0.2179 16291TIP3 H1 5447 4.980 9.218 12.407 -0.5764 0.2119 -0.1420 16291TIP3 H2 5448 4.982 9.353 12.477 0.9356 0.2580 -0.2360 16292TIP3 OH2 5449 11.134 3.525 10.657 -0.1288 -0.3066 -0.1709 16292TIP3 H1 5450 11.230 3.527 10.658 -0.1180 0.1517 -1.2023 16292TIP3 H2 5451 11.109 3.540 10.748 0.7634 1.4612 -0.1750 16293TIP3 OH2 5452 8.989 4.047 10.416 -0.2313 0.4691 0.4926 16293TIP3 H1 5453 9.059 4.012 10.363 0.0802 -0.0989 1.2601 16293TIP3 H2 5454 9.023 4.130 10.449 0.1324 0.1398 0.9566 16294TIP3 OH2 5455 4.402 4.541 1.817 -0.0888 0.0977 -0.0361 16294TIP3 H1 5456 4.490 4.566 1.844 -0.2377 -0.6693 1.2421 16294TIP3 H2 5457 4.414 4.500 1.731 0.4488 2.2096 -1.0266 16295TIP3 OH2 5458 0.942 2.134 8.306 0.2558 -0.8345 0.2886 16295TIP3 H1 5459 0.847 2.126 8.297 0.2225 -1.0102 0.7580 16295TIP3 H2 5460 0.961 2.226 8.287 -0.0182 -0.7783 0.2853 16296TIP3 OH2 5461 2.122 8.619 3.327 0.5033 0.0475 0.6362 16296TIP3 H1 5462 2.060 8.558 3.367 0.7318 -1.4797 -1.2486 16296TIP3 H2 5463 2.067 8.690 3.294 -0.3946 -1.5668 -1.5354 16297TIP3 OH2 5464 1.587 1.881 1.265 -0.0539 -0.6146 -0.1528 16297TIP3 H1 5465 1.622 1.796 1.292 1.1238 -0.2485 -0.4575 16297TIP3 H2 5466 1.522 1.860 1.197 -0.0792 -1.2849 0.0730 16298TIP3 OH2 5467 7.680 3.976 0.595 0.3952 -0.2246 -0.1180 16298TIP3 H1 5468 7.613 3.914 0.623 1.7081 -1.4361 0.4841 16298TIP3 H2 5469 7.659 4.057 0.642 1.8627 -1.8460 3.8048 16299TIP3 OH2 5470 7.083 10.488 2.456 -0.0871 -0.2438 -0.0001 16299TIP3 H1 5471 7.080 10.488 2.361 1.2919 -0.4407 -0.0546 16299TIP3 H2 5472 7.149 10.552 2.479 -1.4017 0.8513 0.8977 16300TIP3 OH2 5473 0.876 11.400 11.915 0.0998 -0.1112 0.1130 16300TIP3 H1 5474 0.790 11.430 11.943 -0.1531 -0.9918 0.2890 16300TIP3 H2 5475 0.873 11.404 11.819 0.1417 0.5873 0.1284 16301TIP3 OH2 5476 8.692 0.206 10.298 0.0446 0.4995 0.2225 16301TIP3 H1 5477 8.740 0.176 10.220 0.0075 3.0861 -0.8922 16301TIP3 H2 5478 8.602 0.178 10.282 0.7409 -3.1982 1.6987 16302TIP3 OH2 5479 1.142 7.114 9.651 0.2324 0.1663 -0.2571 16302TIP3 H1 5480 1.236 7.122 9.633 0.0807 1.5915 -0.5070 16302TIP3 H2 5481 1.136 7.041 9.713 1.4045 -0.5318 -0.9168 16303TIP3 OH2 5482 3.569 8.546 9.213 -0.4441 0.5411 0.2079 16303TIP3 H1 5483 3.548 8.453 9.205 2.3785 -0.0731 -1.9294 16303TIP3 H2 5484 3.621 8.552 9.292 0.8365 -0.0932 -0.5520 16304TIP3 OH2 5485 6.705 2.517 2.845 0.1141 0.7442 0.0456 16304TIP3 H1 5486 6.687 2.585 2.910 -0.3796 1.1224 -0.4777 16304TIP3 H2 5487 6.660 2.547 2.766 1.5361 0.7976 -0.7766 16305TIP3 OH2 5488 8.612 4.998 10.206 0.1002 -0.2160 0.3658 16305TIP3 H1 5489 8.519 4.976 10.212 -0.9068 3.0738 -0.7604 16305TIP3 H2 5490 8.628 5.057 10.279 0.3552 1.8633 -1.2744 16306TIP3 OH2 5491 1.709 6.742 4.344 -0.3332 -0.0133 0.1568 16306TIP3 H1 5492 1.686 6.834 4.331 -1.0084 -0.3608 -1.2797 16306TIP3 H2 5493 1.642 6.709 4.404 -1.5093 -0.1146 -1.1500 16307TIP3 OH2 5494 7.354 0.359 11.323 -0.2820 0.7391 0.5937 16307TIP3 H1 5495 7.353 0.277 11.273 -2.5286 0.3678 1.1396 16307TIP3 H2 5496 7.349 0.427 11.257 2.7558 0.5754 0.0564 16308TIP3 OH2 5497 9.760 10.112 11.112 0.1275 0.5721 1.3007 16308TIP3 H1 5498 9.803 10.032 11.081 0.2509 0.3050 2.1325 16308TIP3 H2 5499 9.745 10.096 11.205 -2.3484 0.3765 0.9361 16309TIP3 OH2 5500 0.042 9.648 10.161 0.1996 -0.0551 -0.1483 16309TIP3 H1 5501 -0.032 9.588 10.171 -0.1443 0.1700 -1.1973 16309TIP3 H2 5502 0.099 9.629 10.236 -0.2525 -1.1848 -0.0738 16310TIP3 OH2 5503 8.671 4.223 9.895 -0.2535 -0.1313 -0.0465 16310TIP3 H1 5504 8.627 4.288 9.842 1.3318 0.8668 -0.2021 16310TIP3 H2 5505 8.765 4.238 9.879 0.1736 -1.8886 0.5725 16311TIP3 OH2 5506 8.193 3.531 11.283 0.6927 0.1189 -0.0529 16311TIP3 H1 5507 8.163 3.590 11.352 1.2070 1.2006 -0.7255 16311TIP3 H2 5508 8.248 3.467 11.328 0.0584 0.0847 0.7011 16312TIP3 OH2 5509 11.361 9.176 0.685 -0.2107 0.5181 -0.4733 16312TIP3 H1 5510 11.420 9.237 0.729 1.3560 -1.5583 0.4399 16312TIP3 H2 5511 11.372 9.093 0.732 -1.9644 -0.5951 -1.9018 16313TIP3 OH2 5512 5.416 4.649 9.153 -0.5209 -0.3335 -0.3569 16313TIP3 H1 5513 5.399 4.713 9.085 -0.0400 0.4391 0.2396 16313TIP3 H2 5514 5.330 4.614 9.176 -1.1325 1.9683 1.1253 16314TIP3 OH2 5515 6.934 8.263 11.220 0.4616 -0.2739 -0.0472 16314TIP3 H1 5516 7.001 8.202 11.190 -0.6190 -2.6410 2.0465 16314TIP3 H2 5517 6.882 8.213 11.282 -1.9568 2.1241 0.0224 16315TIP3 OH2 5518 11.012 0.122 2.516 0.1386 -0.0358 -0.5513 16315TIP3 H1 5519 11.008 0.117 2.420 0.1038 -0.8180 -0.5092 16315TIP3 H2 5520 11.004 0.032 2.546 -2.2305 0.3756 0.2935 16316TIP3 OH2 5521 3.015 6.863 11.585 0.1255 -0.2011 -0.0584 16316TIP3 H1 5522 3.055 6.852 11.499 -1.2265 1.2998 -0.9386 16316TIP3 H2 5523 2.939 6.918 11.569 -0.9732 -1.0353 1.8989 16317TIP3 OH2 5524 2.097 3.969 12.594 0.1240 0.2711 0.1917 16317TIP3 H1 5525 2.177 3.946 12.641 0.2266 1.1053 0.4415 16317TIP3 H2 5526 2.031 3.976 12.662 -0.3836 -1.2654 -0.1010 16318TIP3 OH2 5527 8.846 8.724 10.375 0.0777 -0.3882 0.6070 16318TIP3 H1 5528 8.894 8.643 10.394 0.3855 -0.3076 0.2040 16318TIP3 H2 5529 8.838 8.767 10.459 -0.0408 -0.8126 0.8184 16319TIP3 OH2 5530 10.658 3.859 10.685 -0.2096 0.0445 0.5264 16319TIP3 H1 5531 10.734 3.802 10.674 1.7935 2.6998 -0.2242 16319TIP3 H2 5532 10.610 3.851 10.603 1.2983 1.0898 -0.4993 16320TIP3 OH2 5533 10.471 2.548 1.451 0.3069 -0.4623 0.1643 16320TIP3 H1 5534 10.378 2.543 1.429 0.2836 0.1394 0.1190 16320TIP3 H2 5535 10.516 2.547 1.367 0.2981 0.1543 0.1525 16321TIP3 OH2 5536 1.014 11.484 0.953 -0.1992 0.2420 -0.1842 16321TIP3 H1 5537 1.052 11.410 0.906 -0.9049 -1.1442 1.3310 16321TIP3 H2 5538 1.007 11.454 1.044 -0.6256 2.1294 0.4523 16322TIP3 OH2 5539 5.843 8.265 7.899 0.2809 -0.0250 -0.1285 16322TIP3 H1 5540 5.930 8.304 7.888 0.7374 -1.0768 -0.4174 16322TIP3 H2 5541 5.853 8.208 7.975 -0.5357 0.8468 0.6454 16323TIP3 OH2 5542 9.428 2.044 10.987 0.5831 0.7192 -0.0787 16323TIP3 H1 5543 9.508 2.018 11.032 -0.7749 -0.0657 2.0453 16323TIP3 H2 5544 9.422 2.139 11.001 1.0822 0.7646 -0.1652 16324TIP3 OH2 5545 10.363 3.942 0.123 -0.6319 -0.4739 0.0812 16324TIP3 H1 5546 10.396 3.957 0.212 0.2750 -2.2467 0.0807 16324TIP3 H2 5547 10.400 4.013 0.071 0.7736 -0.7378 0.6822 16325TIP3 OH2 5548 9.057 0.559 2.388 0.5286 -0.3025 0.2247 16325TIP3 H1 5549 8.979 0.548 2.441 0.9474 -0.7481 0.7587 16325TIP3 H2 5550 9.031 0.620 2.319 0.1833 0.9031 1.3862 16326TIP3 OH2 5551 1.158 0.989 11.344 0.7386 -0.0177 0.1672 16326TIP3 H1 5552 1.172 0.910 11.291 -0.0385 0.4380 -0.7509 16326TIP3 H2 5553 1.084 0.968 11.400 0.7130 -0.0393 0.1256 16327TIP3 OH2 5554 8.754 7.190 2.295 -0.0253 -0.0570 -0.7704 16327TIP3 H1 5555 8.689 7.248 2.256 -0.4649 0.2396 0.3658 16327TIP3 H2 5556 8.838 7.221 2.261 -0.4641 -0.6866 -2.5608 16328TIP3 OH2 5557 5.503 1.425 11.526 -0.1096 0.3757 0.0325 16328TIP3 H1 5558 5.510 1.338 11.564 0.5517 -0.1723 -1.2638 16328TIP3 H2 5559 5.412 1.431 11.497 -0.9700 1.2704 2.6575 16329TIP3 OH2 5560 9.558 11.744 0.584 0.3514 -0.2302 -0.7751 16329TIP3 H1 5561 9.591 11.757 0.673 1.7579 2.5270 -1.5840 16329TIP3 H2 5562 9.531 11.831 0.556 -1.7002 -1.3216 -2.4973 16330TIP3 OH2 5563 11.837 9.536 1.977 0.5925 0.1178 -0.2482 16330TIP3 H1 5564 11.849 9.603 1.911 -0.6704 -0.5054 -1.1423 16330TIP3 H2 5565 11.751 9.498 1.958 1.7717 -2.5981 -0.5532 16331TIP3 OH2 5566 5.351 11.780 3.699 0.0048 -0.0574 0.1354 16331TIP3 H1 5567 5.393 11.866 3.692 -0.1715 0.2951 2.4653 16331TIP3 H2 5568 5.293 11.789 3.775 -0.4517 -2.0736 0.0685 16332TIP3 OH2 5569 0.012 10.366 1.766 -0.4036 -0.3616 0.4886 16332TIP3 H1 5570 0.077 10.307 1.803 -0.6964 -1.2015 -0.3035 16332TIP3 H2 5571 -0.022 10.415 1.841 0.2085 -0.8350 1.0804 16333TIP3 OH2 5572 5.098 6.569 1.386 -0.0099 -0.0370 0.0465 16333TIP3 H1 5573 5.038 6.503 1.353 1.3323 -0.1053 -2.4956 16333TIP3 H2 5574 5.047 6.650 1.387 -1.5002 -0.8844 2.6637 16334TIP3 OH2 5575 11.538 5.056 3.017 -0.0792 0.4894 -0.3107 16334TIP3 H1 5576 11.600 5.003 3.067 0.5205 2.7265 1.5113 16334TIP3 H2 5577 11.578 5.143 3.014 -1.7148 1.2581 -1.8423 16335TIP3 OH2 5578 6.228 6.472 9.213 0.8892 0.1421 -0.2179 16335TIP3 H1 5579 6.260 6.502 9.128 1.5146 -1.3838 -0.5694 16335TIP3 H2 5580 6.133 6.471 9.204 0.8724 1.3986 -0.3693 16336TIP3 OH2 5581 9.781 3.999 1.093 0.2496 -0.1655 0.0225 16336TIP3 H1 5582 9.712 3.946 1.055 -1.0460 0.7340 1.0348 16336TIP3 H2 5583 9.840 4.018 1.019 -0.3987 -1.2055 -0.7893 16337TIP3 OH2 5584 0.976 8.178 12.099 0.1694 0.2799 -1.0232 16337TIP3 H1 5585 0.924 8.229 12.036 1.8211 1.1415 -1.7482 16337TIP3 H2 5586 1.064 8.177 12.062 0.6334 -1.4272 0.0069 16338TIP3 OH2 5587 4.184 2.311 0.299 0.1124 0.4327 0.0661 16338TIP3 H1 5588 4.134 2.348 0.227 0.8722 0.1860 -0.5957 16338TIP3 H2 5589 4.235 2.384 0.334 -1.3505 0.8984 1.3283 16339TIP3 OH2 5590 0.539 7.476 3.765 -0.3390 0.0404 0.2769 16339TIP3 H1 5591 0.632 7.482 3.787 -1.0220 1.3022 3.3097 16339TIP3 H2 5592 0.501 7.419 3.833 -2.0455 1.0407 0.2328 16340TIP3 OH2 5593 6.380 10.465 10.761 0.2881 0.3142 -0.3397 16340TIP3 H1 5594 6.457 10.411 10.778 -0.6029 -1.0011 -0.3141 16340TIP3 H2 5595 6.415 10.549 10.730 1.6992 -0.7663 -1.8252 16341TIP3 OH2 5596 3.355 4.918 11.561 0.2409 -0.0984 0.1226 16341TIP3 H1 5597 3.371 4.895 11.469 0.0008 2.2686 -0.5745 16341TIP3 H2 5598 3.260 4.932 11.566 0.5263 2.1817 0.0653 16342TIP3 OH2 5599 3.418 4.129 10.437 -0.0319 -0.0185 -0.3787 16342TIP3 H1 5600 3.334 4.112 10.480 -0.4097 -0.4909 -1.2844 16342TIP3 H2 5601 3.430 4.054 10.378 1.3650 -0.3284 0.2527 16343TIP3 OH2 5602 2.644 6.814 9.352 -0.4855 0.0972 -0.3507 16343TIP3 H1 5603 2.569 6.827 9.294 -0.3223 0.2103 -0.5365 16343TIP3 H2 5604 2.617 6.743 9.409 -1.1078 0.7684 0.2110 16344TIP3 OH2 5605 9.302 3.883 9.725 -0.3267 0.2388 -0.0305 16344TIP3 H1 5606 9.270 3.792 9.722 0.7295 -0.1260 -0.7320 16344TIP3 H2 5607 9.364 3.884 9.798 0.2723 0.1863 -0.5370 16345TIP3 OH2 5608 3.247 4.552 0.353 -0.4692 -0.0964 0.3027 16345TIP3 H1 5609 3.162 4.507 0.354 -1.4865 1.7168 1.9067 16345TIP3 H2 5610 3.225 4.644 0.365 1.6877 0.5817 -0.4908 16346TIP3 OH2 5611 7.765 0.687 9.229 0.5000 -0.1361 0.5214 16346TIP3 H1 5612 7.688 0.710 9.177 1.0127 0.1513 -0.1230 16346TIP3 H2 5613 7.802 0.772 9.255 1.1655 -0.2445 -0.0321 16347TIP3 OH2 5614 9.891 3.706 11.174 0.3297 -0.0557 -0.5104 16347TIP3 H1 5615 9.952 3.701 11.100 1.8733 -0.1141 0.7294 16347TIP3 H2 5616 9.938 3.667 11.247 -0.2661 2.0992 1.1036 16348TIP3 OH2 5617 2.276 9.193 10.290 0.5082 0.1100 0.3906 16348TIP3 H1 5618 2.265 9.219 10.381 0.4177 -0.2812 0.4916 16348TIP3 H2 5619 2.352 9.134 10.291 0.3410 -0.1074 0.2552 16349TIP3 OH2 5620 10.475 3.692 2.911 0.2188 0.0005 -0.0547 16349TIP3 H1 5621 10.506 3.623 2.852 -2.1053 -0.3456 -0.9597 16349TIP3 H2 5622 10.520 3.771 2.882 0.2191 -0.4516 -1.3401 16350TIP3 OH2 5623 0.264 8.449 12.545 0.6933 0.4888 0.8460 16350TIP3 H1 5624 0.212 8.493 12.478 2.2077 0.2179 -0.5486 16350TIP3 H2 5625 0.271 8.514 12.615 -1.0989 0.6986 0.8973 16351TIP3 OH2 5626 2.482 2.676 0.368 -0.5292 -0.5265 0.0807 16351TIP3 H1 5627 2.529 2.616 0.427 1.9145 0.3210 -0.8819 16351TIP3 H2 5628 2.470 2.625 0.288 0.9497 -0.0387 -0.4985 16352TIP3 OH2 5629 6.751 2.944 11.260 -0.3020 -0.5345 -0.3074 16352TIP3 H1 5630 6.785 2.897 11.336 -0.5779 -0.9213 -0.4196 16352TIP3 H2 5631 6.727 3.030 11.294 0.5828 -0.3324 -0.1855 16353TIP3 OH2 5632 2.687 8.076 9.569 1.0767 -0.0667 -0.2094 16353TIP3 H1 5633 2.592 8.074 9.558 0.8209 -2.0141 1.5567 16353TIP3 H2 5634 2.713 7.983 9.567 2.7742 0.3507 0.5182 16354TIP3 OH2 5635 5.009 11.813 8.101 0.0315 0.6919 0.5467 16354TIP3 H1 5636 4.956 11.763 8.164 -0.8268 2.1398 1.0210 16354TIP3 H2 5637 4.949 11.832 8.029 0.4842 0.6441 0.1525 16355TIP3 OH2 5638 11.449 1.216 3.364 0.3378 -0.5577 -0.6958 16355TIP3 H1 5639 11.438 1.205 3.269 1.0876 -0.8726 -0.7508 16355TIP3 H2 5640 11.533 1.261 3.374 -0.5396 1.0300 -0.2441 16356TIP3 OH2 5641 5.722 3.162 12.884 0.1422 -0.0460 0.2811 16356TIP3 H1 5642 5.642 3.121 12.915 -0.2593 1.4438 1.3405 16356TIP3 H2 5643 5.782 3.089 12.870 -1.2338 -1.1532 -0.0760 16357TIP3 OH2 5644 10.676 6.213 3.889 -0.4014 0.3872 -0.6606 16357TIP3 H1 5645 10.645 6.206 3.799 -0.3357 -0.2515 -0.6395 16357TIP3 H2 5646 10.610 6.167 3.941 1.4725 -2.7883 -0.8270 16358TIP3 OH2 5647 8.170 8.554 11.849 0.0797 -0.4429 0.5111 16358TIP3 H1 5648 8.234 8.484 11.835 -0.9576 -1.2950 -0.0643 16358TIP3 H2 5649 8.224 8.631 11.868 1.2420 -1.3972 1.2598 16359TIP3 OH2 5650 3.946 1.562 1.458 0.2272 -0.2170 0.3821 16359TIP3 H1 5651 4.039 1.586 1.457 0.0781 0.3905 -0.7176 16359TIP3 H2 5652 3.900 1.646 1.453 -0.4033 -0.4768 1.5608 16360TIP3 OH2 5653 8.205 1.496 12.936 -0.1768 -0.7108 0.3623 16360TIP3 H1 5654 8.214 1.483 13.030 -1.6873 -2.6356 0.2976 16360TIP3 H2 5655 8.290 1.530 12.908 0.5003 -0.6903 2.3090 16361TIP3 OH2 5656 2.802 1.169 4.616 -0.4079 -0.1521 -0.2413 16361TIP3 H1 5657 2.822 1.259 4.643 -1.4474 -0.2920 1.1631 16361TIP3 H2 5658 2.867 1.149 4.550 0.5257 1.2696 0.1802 16362TIP3 OH2 5659 6.159 6.503 2.246 0.1043 0.4820 -0.1765 16362TIP3 H1 5660 6.089 6.457 2.291 1.7514 -1.7693 0.2503 16362TIP3 H2 5661 6.227 6.514 2.312 2.6701 -3.0961 -1.8892 16363TIP3 OH2 5662 8.960 1.995 10.759 0.5402 -0.3594 0.5133 16363TIP3 H1 5663 9.047 1.955 10.759 -0.4803 -2.7810 -0.2873 16363TIP3 H2 5664 8.929 1.985 10.849 -0.1521 -2.6134 0.0909 16364TIP3 OH2 5665 8.884 4.036 3.877 0.0301 0.2183 -0.1549 16364TIP3 H1 5666 8.794 4.034 3.909 0.4853 -1.7856 1.1595 16364TIP3 H2 5667 8.934 3.987 3.941 1.8975 0.3397 -1.4270 16365TIP3 OH2 5668 6.675 6.063 3.605 -0.2177 0.0411 -0.3074 16365TIP3 H1 5669 6.699 6.099 3.690 -1.4931 2.8976 -1.0709 16365TIP3 H2 5670 6.758 6.061 3.556 0.7163 -2.4706 1.1323 16366TIP3 OH2 5671 3.116 11.522 4.954 -0.3529 -0.2397 -0.3486 16366TIP3 H1 5672 3.187 11.473 4.912 0.5968 -1.7750 2.7261 16366TIP3 H2 5673 3.161 11.586 5.008 -1.5197 1.6276 -1.4844 16367TIP3 OH2 5674 3.431 0.455 1.377 -0.4849 -0.3249 -0.4788 16367TIP3 H1 5675 3.343 0.443 1.414 -1.5283 -0.9462 -2.9562 16367TIP3 H2 5676 3.428 0.541 1.334 -0.4969 -1.0403 -1.9962 16368TIP3 OH2 5677 2.454 11.458 1.858 0.2037 0.3168 0.8076 16368TIP3 H1 5678 2.428 11.470 1.949 0.8365 -1.0612 1.2077 16368TIP3 H2 5679 2.492 11.542 1.833 -0.1882 0.7921 1.7396 16369TIP3 OH2 5680 3.720 5.606 10.478 0.2181 0.1237 0.5212 16369TIP3 H1 5681 3.645 5.591 10.421 -0.1292 0.3394 0.9233 16369TIP3 H2 5682 3.684 5.607 10.566 0.9779 -2.0186 0.9331 16370TIP3 OH2 5683 10.139 7.847 12.733 -0.5361 1.0798 -0.1780 16370TIP3 H1 5684 10.061 7.801 12.702 0.9637 -0.8612 -1.3076 16370TIP3 H2 5685 10.127 7.852 12.828 -2.1371 1.0688 -0.3437 16371TIP3 OH2 5686 6.436 7.470 10.055 -0.2698 -0.0122 0.1827 16371TIP3 H1 5687 6.508 7.419 10.093 0.3580 0.3590 -0.4922 16371TIP3 H2 5688 6.420 7.540 10.118 0.7241 0.5600 -0.1752 16372TIP3 OH2 5689 1.138 0.984 0.686 0.1304 0.7697 0.1001 16372TIP3 H1 5690 1.225 0.963 0.654 0.6397 2.1019 0.5478 16372TIP3 H2 5691 1.152 1.045 0.758 -1.1888 2.0220 -0.6208 16373TIP3 OH2 5692 9.903 3.472 4.172 0.1651 0.2784 0.4006 16373TIP3 H1 5693 9.935 3.382 4.172 -1.4438 -0.3415 1.2382 16373TIP3 H2 5694 9.811 3.465 4.201 -0.8505 1.8833 -2.1035 16374TIP3 OH2 5695 7.752 9.881 0.530 -0.9481 0.2319 -0.1683 16374TIP3 H1 5696 7.692 9.954 0.519 -2.2600 -0.4608 1.9435 16374TIP3 H2 5697 7.698 9.803 0.521 0.1155 -0.4784 -0.7125 16375TIP3 OH2 5698 9.056 3.738 0.894 0.2028 -0.1655 0.0461 16375TIP3 H1 5699 9.135 3.740 0.947 -0.7018 1.0358 1.4394 16375TIP3 H2 5700 9.064 3.813 0.835 0.1170 -0.0431 0.1880 16376TIP3 OH2 5701 8.576 0.788 2.469 -0.1324 -0.4619 -0.8739 16376TIP3 H1 5702 8.558 0.882 2.469 -0.5191 -0.5205 -1.6449 16376TIP3 H2 5703 8.508 0.752 2.411 -0.3275 -1.2846 -0.1367 16377TIP3 OH2 5704 7.493 6.871 10.991 0.0678 0.1485 0.1951 16377TIP3 H1 5705 7.419 6.819 11.019 -0.1421 1.0155 1.3161 16377TIP3 H2 5706 7.555 6.808 10.954 -1.4110 -0.5375 -1.2671 16378TIP3 OH2 5707 4.258 10.220 9.339 -0.0628 0.5122 0.3768 16378TIP3 H1 5708 4.215 10.270 9.409 -0.7165 -0.5250 0.7418 16378TIP3 H2 5709 4.197 10.149 9.320 1.0811 -0.4558 0.2309 16379TIP3 OH2 5710 0.754 5.679 8.757 -0.6816 0.5967 0.8538 16379TIP3 H1 5711 0.727 5.633 8.678 0.4394 1.5343 -0.1156 16379TIP3 H2 5712 0.698 5.757 8.759 0.7902 1.7570 -0.3264 16380TIP3 OH2 5713 6.118 8.775 2.225 -0.0998 -0.2112 0.0821 16380TIP3 H1 5714 6.185 8.707 2.213 -0.3886 -0.3909 -0.5492 16380TIP3 H2 5715 6.136 8.811 2.311 0.5619 -0.5384 0.0869 16381TIP3 OH2 5716 0.487 2.325 1.260 -0.2140 -0.7090 -0.0183 16381TIP3 H1 5717 0.475 2.268 1.184 1.4322 0.8611 -1.5715 16381TIP3 H2 5718 0.423 2.395 1.248 -0.1113 -0.5832 0.1648 16382TIP3 OH2 5719 8.268 5.455 8.867 0.1914 0.2453 0.3756 16382TIP3 H1 5720 8.344 5.398 8.870 -1.1480 -1.6663 -0.3534 16382TIP3 H2 5721 8.289 5.520 8.799 1.1955 -0.1788 0.2739 16383TIP3 OH2 5722 0.201 2.692 11.746 -0.5361 -0.2055 -0.6125 16383TIP3 H1 5723 0.216 2.780 11.781 0.3967 -0.6359 0.0974 16383TIP3 H2 5724 0.123 2.661 11.792 0.6342 -0.7414 1.0962 16384TIP3 OH2 5725 6.661 4.714 0.124 -0.5121 -0.1302 0.3835 16384TIP3 H1 5726 6.624 4.674 0.045 -0.3954 -0.3862 0.4572 16384TIP3 H2 5727 6.638 4.806 0.117 0.7073 0.1312 -0.6566 16385TIP3 OH2 5728 8.127 2.903 1.159 0.3319 0.3487 0.2434 16385TIP3 H1 5729 8.086 2.990 1.160 -0.4170 0.0023 0.3856 16385TIP3 H2 5730 8.186 2.904 1.234 0.4241 0.7816 0.1661 16386TIP3 OH2 5731 10.515 8.879 11.581 -0.2960 0.0619 0.0413 16386TIP3 H1 5732 10.463 8.799 11.588 0.1055 -0.1164 1.1884 16386TIP3 H2 5733 10.568 8.867 11.502 0.7215 -1.3973 0.8935 16387TIP3 OH2 5734 4.110 5.001 11.625 -0.4316 -0.1638 0.2016 16387TIP3 H1 5735 4.041 4.957 11.674 -0.0439 -2.5362 -1.2577 16387TIP3 H2 5736 4.191 4.974 11.668 -0.2797 2.3018 1.6666 16388TIP3 OH2 5737 11.155 5.805 12.754 0.2289 0.7534 -0.4767 16388TIP3 H1 5738 11.106 5.767 12.681 -1.2782 -1.4508 1.5593 16388TIP3 H2 5739 11.187 5.730 12.803 1.8947 2.1802 0.7464 16389TIP3 OH2 5740 8.727 1.131 1.909 -0.1221 -0.0510 0.2052 16389TIP3 H1 5741 8.725 1.041 1.942 2.5547 -0.5686 -0.7037 16389TIP3 H2 5742 8.682 1.127 1.825 -0.7609 -0.3473 0.5612 16390TIP3 OH2 5743 7.227 2.368 11.701 -0.2105 -0.1369 0.2825 16390TIP3 H1 5744 7.314 2.333 11.719 0.4271 0.6550 -1.1069 16390TIP3 H2 5745 7.229 2.394 11.608 -1.2175 1.8415 0.7389 16391TIP3 OH2 5746 11.143 8.714 11.616 -0.1985 0.6618 0.4058 16391TIP3 H1 5747 11.065 8.697 11.564 0.3240 -1.8691 0.3138 16391TIP3 H2 5748 11.168 8.803 11.594 -0.8103 0.1983 -2.5964 16392TIP3 OH2 5749 1.264 5.526 8.692 -0.6469 -0.1906 0.3016 16392TIP3 H1 5750 1.323 5.568 8.630 0.6525 0.1006 1.6962 16392TIP3 H2 5751 1.320 5.497 8.764 -2.0823 -0.6799 1.2744 16393TIP3 OH2 5752 0.460 7.753 1.618 0.3980 -0.1835 0.1037 16393TIP3 H1 5753 0.464 7.721 1.527 2.0743 -1.0734 0.4598 16393TIP3 H2 5754 0.448 7.847 1.609 -0.3938 -0.3673 -1.0332 16394TIP3 OH2 5755 1.229 3.415 12.753 0.1780 0.7980 0.4439 16394TIP3 H1 5756 1.264 3.412 12.664 0.1160 3.0482 0.2961 16394TIP3 H2 5757 1.182 3.332 12.763 -1.5629 1.3305 -2.3761 16395TIP3 OH2 5758 6.044 0.454 4.547 0.2136 -0.2993 -0.0874 16395TIP3 H1 5759 6.068 0.363 4.532 -0.0645 -0.6730 1.5897 16395TIP3 H2 5760 5.973 0.471 4.486 0.5656 -1.0680 -0.7193 16396TIP3 OH2 5761 4.808 2.280 9.928 0.0259 0.0746 -0.0746 16396TIP3 H1 5762 4.904 2.278 9.924 -0.0079 0.0012 -0.8548 16396TIP3 H2 5763 4.782 2.188 9.928 -0.0980 0.0950 -1.3715 16397TIP3 OH2 5764 11.634 8.372 9.984 -0.0233 -0.3684 -0.2567 16397TIP3 H1 5765 11.635 8.286 9.943 -1.9608 0.5659 -2.4615 16397TIP3 H2 5766 11.714 8.415 9.954 -0.7649 -0.1886 -2.0752 16398TIP3 OH2 5767 2.168 4.932 1.159 -0.5874 -0.3366 0.5122 16398TIP3 H1 5768 2.162 5.026 1.179 -1.8155 0.1420 -1.7270 16398TIP3 H2 5769 2.227 4.928 1.084 -1.4035 -1.2149 -0.1092 16399TIP3 OH2 5770 2.434 5.061 1.566 -0.5253 -0.1542 -0.0790 16399TIP3 H1 5771 2.400 5.121 1.632 0.2009 -0.2274 0.3778 16399TIP3 H2 5772 2.447 4.979 1.613 0.2863 -0.1237 -0.2291 16400TIP3 OH2 5773 10.640 1.155 1.558 -0.1545 0.2528 -0.2877 16400TIP3 H1 5774 10.577 1.212 1.512 -0.7758 0.9032 1.2804 16400TIP3 H2 5775 10.672 1.095 1.491 0.1632 2.1486 -1.9193 16401TIP3 OH2 5776 4.661 3.755 12.507 0.0357 -0.1719 0.1835 16401TIP3 H1 5777 4.726 3.820 12.534 -0.3815 0.4665 -0.3350 16401TIP3 H2 5778 4.638 3.780 12.418 -2.5602 0.9741 1.0940 16402TIP3 OH2 5779 2.423 2.342 3.520 0.4272 -0.1420 0.3166 16402TIP3 H1 5780 2.496 2.403 3.508 -0.0001 0.0106 -1.9836 16402TIP3 H2 5781 2.460 2.256 3.506 0.3508 -0.1286 0.0196 16403TIP3 OH2 5782 10.966 0.658 12.757 -0.6044 -0.1408 -0.0064 16403TIP3 H1 5783 10.931 0.586 12.810 -0.5347 -0.1774 -0.0090 16403TIP3 H2 5784 10.936 0.639 12.668 0.1230 -0.6267 -0.1545 16404TIP3 OH2 5785 6.534 3.357 2.085 -0.0570 -0.4476 -0.3714 16404TIP3 H1 5786 6.505 3.284 2.140 2.5045 -2.2051 -1.1847 16404TIP3 H2 5787 6.504 3.335 1.997 0.8377 -0.5968 -0.6453 16405TIP3 OH2 5788 3.999 10.718 4.105 0.4152 -0.2157 -0.0967 16405TIP3 H1 5789 3.921 10.703 4.159 0.9126 -0.8287 0.4564 16405TIP3 H2 5790 4.069 10.671 4.150 0.7016 -1.3512 -1.6568 16406TIP3 OH2 5791 10.327 3.339 12.218 -0.3862 0.4264 -0.0739 16406TIP3 H1 5792 10.272 3.276 12.266 -0.7418 -0.1570 -1.1872 16406TIP3 H2 5793 10.411 3.336 12.263 -0.1353 -1.4851 -0.5572 16407TIP3 OH2 5794 9.772 8.640 8.557 -0.4188 -0.5934 -0.0493 16407TIP3 H1 5795 9.755 8.728 8.521 0.0755 -1.1909 -1.8794 16407TIP3 H2 5796 9.867 8.637 8.567 -0.3956 -1.0207 -0.3427 16408TIP3 OH2 5797 0.365 0.330 0.149 0.2846 0.1308 0.1862 16408TIP3 H1 5798 0.359 0.424 0.163 -1.2056 0.2080 -0.7882 16408TIP3 H2 5799 0.454 0.316 0.116 1.0709 0.9583 1.8402 16409TIP3 OH2 5800 7.462 2.724 0.381 -0.0239 -0.0222 -0.1589 16409TIP3 H1 5801 7.399 2.661 0.416 1.8473 -1.7005 0.3850 16409TIP3 H2 5802 7.437 2.735 0.290 -1.1254 -0.6065 0.0516 16410TIP3 OH2 5803 10.792 0.838 11.439 -0.5092 0.0850 0.8636 16410TIP3 H1 5804 10.861 0.878 11.386 -2.1865 1.3079 -0.5386 16410TIP3 H2 5805 10.762 0.764 11.386 -1.4567 0.6552 0.5726 16411TIP3 OH2 5806 4.526 1.237 12.789 -0.2827 -0.2499 -0.4548 16411TIP3 H1 5807 4.572 1.249 12.706 2.1846 -0.3975 0.8081 16411TIP3 H2 5808 4.515 1.142 12.796 -1.9230 -0.1580 -1.2835 16412TIP3 OH2 5809 5.484 10.172 4.165 -0.4960 0.4334 0.1841 16412TIP3 H1 5810 5.530 10.126 4.235 1.3182 0.4561 -0.9107 16412TIP3 H2 5811 5.406 10.119 4.148 0.1519 -0.7513 0.7533 16413TIP3 OH2 5812 8.871 1.365 11.903 -0.4783 0.2103 -0.4654 16413TIP3 H1 5813 8.828 1.440 11.861 -0.6011 0.5527 0.2661 16413TIP3 H2 5814 8.829 1.358 11.989 0.4983 0.1471 0.0105 16414TIP3 OH2 5815 1.741 8.848 11.612 -0.5895 -0.3040 0.2974 16414TIP3 H1 5816 1.812 8.792 11.641 0.3340 1.4929 1.7558 16414TIP3 H2 5817 1.664 8.792 11.613 0.4376 -1.7592 0.8201 16415TIP3 OH2 5818 5.906 7.167 4.043 0.0831 0.2058 0.6049 16415TIP3 H1 5819 5.995 7.150 4.075 -0.3273 -1.6452 0.9259 16415TIP3 H2 5820 5.863 7.081 4.049 -1.1940 0.6813 -1.2055 16416TIP3 OH2 5821 7.170 1.146 2.587 -0.7600 0.8998 -0.3137 16416TIP3 H1 5822 7.249 1.095 2.574 -0.9919 0.1323 1.1847 16416TIP3 H2 5823 7.201 1.231 2.619 -0.5002 0.9470 -0.6847 16417TIP3 OH2 5824 6.740 0.190 1.662 0.2448 -0.1980 -0.1213 16417TIP3 H1 5825 6.696 0.132 1.724 -1.4069 0.2342 -0.8332 16417TIP3 H2 5826 6.826 0.149 1.648 0.3589 -0.7422 1.7840 16418TIP3 OH2 5827 5.597 10.077 3.856 -0.5040 0.6495 -0.0042 16418TIP3 H1 5828 5.549 10.139 3.911 -1.6582 -0.6707 0.5493 16418TIP3 H2 5829 5.618 10.004 3.915 0.7724 0.4744 -0.6428 16419TIP3 OH2 5830 5.160 0.743 8.245 -0.4817 0.0186 -0.8102 16419TIP3 H1 5831 5.227 0.761 8.179 -0.4356 -1.7635 -1.2837 16419TIP3 H2 5832 5.098 0.816 8.236 1.1092 1.4747 -0.6632 16420TIP3 OH2 5833 11.747 2.491 2.717 0.2182 0.5514 0.6131 16420TIP3 H1 5834 11.655 2.465 2.724 -0.0409 1.4211 0.5211 16420TIP3 H2 5835 11.767 2.532 2.801 0.7228 -0.2344 0.8865 16421TIP3 OH2 5836 5.349 7.490 11.154 -0.5923 0.1575 -0.4496 16421TIP3 H1 5837 5.271 7.452 11.114 0.3999 -2.2750 -0.2917 16421TIP3 H2 5838 5.396 7.530 11.081 -1.8713 1.5215 -0.5684 16422TIP3 OH2 5839 6.309 2.547 10.169 -0.6246 -0.0652 0.2223 16422TIP3 H1 5840 6.334 2.493 10.094 -2.4566 -1.1698 0.3497 16422TIP3 H2 5841 6.228 2.589 10.142 -1.2653 -0.4121 1.5321 16423TIP3 OH2 5842 3.600 10.576 10.798 -0.1095 -0.2408 -0.1360 16423TIP3 H1 5843 3.518 10.565 10.751 0.0563 0.2990 -0.5486 16423TIP3 H2 5844 3.573 10.590 10.889 -0.4148 -1.6636 0.0194 16424TIP3 OH2 5845 10.640 5.555 3.925 0.3964 0.0571 0.0474 16424TIP3 H1 5846 10.625 5.609 4.003 3.2382 1.5446 -0.2832 16424TIP3 H2 5847 10.633 5.465 3.956 0.8809 0.6159 1.9121 16425TIP3 OH2 5848 11.513 6.570 3.337 0.4288 -0.3656 -0.0964 16425TIP3 H1 5849 11.422 6.575 3.366 -0.4640 1.1760 -2.7808 16425TIP3 H2 5850 11.509 6.521 3.254 2.2448 -1.2126 0.2536 16426TIP3 OH2 5851 11.458 5.031 3.657 -0.9227 0.0724 0.5423 16426TIP3 H1 5852 11.483 4.986 3.577 -0.3843 -1.1583 1.3785 16426TIP3 H2 5853 11.541 5.052 3.701 -1.1834 -2.5274 2.5063 16427TIP3 OH2 5854 0.255 4.529 3.357 0.0291 -0.2629 -0.1041 16427TIP3 H1 5855 0.245 4.501 3.448 -0.8643 2.2264 0.6287 16427TIP3 H2 5856 0.343 4.501 3.333 0.4670 -0.5356 1.6837 16428TIP3 OH2 5857 3.184 4.403 2.710 -0.5290 0.3029 -0.3482 16428TIP3 H1 5858 3.186 4.469 2.780 1.1121 -1.2868 1.2223 16428TIP3 H2 5859 3.224 4.446 2.635 0.4841 1.1270 0.6293 16429TIP3 OH2 5860 3.546 3.888 2.587 0.1200 -0.3798 0.6473 16429TIP3 H1 5861 3.539 3.804 2.542 1.4952 -0.8063 1.1431 16429TIP3 H2 5862 3.601 3.942 2.530 -0.2311 -0.0437 0.6256 16430TIP3 OH2 5863 1.304 0.218 1.848 0.2646 -0.2410 0.3342 16430TIP3 H1 5864 1.223 0.223 1.797 -0.7011 -0.6316 1.7392 16430TIP3 H2 5865 1.294 0.286 1.915 1.4950 0.2753 0.0073 16431TIP3 OH2 5866 4.465 9.708 2.972 0.4322 -0.0797 0.1090 16431TIP3 H1 5867 4.416 9.646 3.025 -1.6685 2.1086 0.9421 16431TIP3 H2 5868 4.512 9.762 3.036 0.1707 0.7598 -0.3849 16432TIP3 OH2 5869 6.146 10.195 3.952 -0.2182 -0.0142 -0.2034 16432TIP3 H1 5870 6.168 10.264 4.014 -1.3755 -0.0417 0.2642 16432TIP3 H2 5871 6.213 10.128 3.966 -0.6738 -0.1988 1.3172 16433TIP3 OH2 5872 0.614 10.153 0.535 -0.6816 0.6229 -0.4862 16433TIP3 H1 5873 0.589 10.129 0.624 -0.5880 -1.1976 -0.9025 16433TIP3 H2 5874 0.710 10.143 0.534 -0.7719 -0.2831 -1.0219 16434TIP3 OH2 5875 8.433 7.121 9.064 0.2122 0.2906 -0.2460 16434TIP3 H1 5876 8.491 7.141 8.991 -0.4119 -0.7818 -1.0593 16434TIP3 H2 5877 8.454 7.030 9.087 -1.6981 -0.4400 -1.1401 16435TIP3 OH2 5878 1.215 6.419 1.036 0.5324 0.6022 -0.3193 16435TIP3 H1 5879 1.209 6.514 1.049 0.1779 0.6746 -0.9697 16435TIP3 H2 5880 1.174 6.404 0.951 -0.0880 -0.2270 0.1204 16436TIP3 OH2 5881 9.345 5.513 12.565 0.0350 -0.4307 -0.6954 16436TIP3 H1 5882 9.275 5.516 12.500 -0.2174 -1.1166 -0.4672 16436TIP3 H2 5883 9.418 5.561 12.525 -0.5898 0.3588 -0.8973 16437TIP3 OH2 5884 4.274 7.060 12.289 0.0175 0.2678 0.0860 16437TIP3 H1 5885 4.217 7.017 12.225 0.3108 0.1998 -0.1351 16437TIP3 H2 5886 4.297 7.143 12.249 2.3927 -0.8884 -1.1590 16438TIP3 OH2 5887 7.346 7.559 3.714 -0.3717 -0.5663 -0.0462 16438TIP3 H1 5888 7.359 7.651 3.738 -0.9695 -0.6131 0.4715 16438TIP3 H2 5889 7.277 7.560 3.648 1.4991 -0.4046 -2.1321 16439TIP3 OH2 5890 6.814 3.178 10.003 0.0251 -0.6252 0.3227 16439TIP3 H1 5891 6.905 3.177 9.974 -0.0809 2.6580 -0.5428 16439TIP3 H2 5892 6.817 3.220 10.089 -0.6926 0.0283 0.0426 16440TIP3 OH2 5893 4.519 4.364 2.171 -0.4100 -0.1391 -0.1833 16440TIP3 H1 5894 4.611 4.372 2.145 -0.3985 0.2617 -0.0330 16440TIP3 H2 5895 4.519 4.294 2.236 -0.1833 -0.0368 -0.0692 16441TIP3 OH2 5896 6.446 4.011 1.141 -0.1913 -0.2334 0.9395 16441TIP3 H1 5897 6.363 4.039 1.103 -1.2239 -3.0556 0.9037 16441TIP3 H2 5898 6.434 4.025 1.235 -0.3890 0.0866 0.8704 16442TIP3 OH2 5899 2.848 1.553 0.374 0.2978 -0.5868 0.0151 16442TIP3 H1 5900 2.809 1.639 0.360 1.0423 -0.0884 0.8956 16442TIP3 H2 5901 2.802 1.496 0.313 -1.0430 0.1892 0.2573 16443TIP3 OH2 5902 11.479 8.737 12.696 0.3765 -0.3779 0.4540 16443TIP3 H1 5903 11.521 8.783 12.624 -1.3282 1.3102 0.4584 16443TIP3 H2 5904 11.482 8.799 12.769 1.7133 -1.9045 1.7851 16444TIP3 OH2 5905 3.626 9.289 0.377 0.5163 0.1103 -0.3387 16444TIP3 H1 5906 3.698 9.228 0.363 1.0059 -0.4858 3.5094 16444TIP3 H2 5907 3.653 9.369 0.332 1.3136 -1.4624 -2.8800 16445TIP3 OH2 5908 3.613 9.402 2.906 0.4016 0.0624 0.4899 16445TIP3 H1 5909 3.568 9.393 2.822 0.8743 1.9114 -0.0250 16445TIP3 H2 5910 3.594 9.321 2.953 -1.1934 -0.3404 -0.7683 16446TIP3 OH2 5911 3.026 1.097 8.704 0.4611 0.0553 -0.1084 16446TIP3 H1 5912 3.091 1.027 8.696 0.7452 0.4240 -1.1873 16446TIP3 H2 5913 3.007 1.123 8.614 0.3516 1.3446 0.2666 16447TIP3 OH2 5914 1.253 2.273 0.352 0.0880 -0.2733 -0.4367 16447TIP3 H1 5915 1.172 2.248 0.307 0.7752 -0.7698 -1.4312 16447TIP3 H2 5916 1.242 2.366 0.370 -0.2332 -0.0649 -1.6052 16448TIP3 OH2 5917 8.035 3.988 11.180 -0.1434 -0.1106 -0.1000 16448TIP3 H1 5918 8.030 4.053 11.250 -1.0188 0.4704 -0.6768 16448TIP3 H2 5919 8.126 3.990 11.151 0.1331 -0.0720 0.7419 16449TIP3 OH2 5920 9.703 1.239 4.209 0.3228 -0.1708 -0.2189 16449TIP3 H1 5921 9.794 1.212 4.213 -0.3281 -2.5743 -0.0730 16449TIP3 H2 5922 9.671 1.207 4.124 -0.4842 0.2276 -0.0794 16450TIP3 OH2 5923 10.873 3.569 2.101 -0.0978 -0.5704 -0.3113 16450TIP3 H1 5924 10.814 3.630 2.056 0.1173 -1.2314 -1.5423 16450TIP3 H2 5925 10.814 3.509 2.147 -0.3517 -0.3494 -0.3449 16451TIP3 OH2 5926 3.960 1.471 8.755 0.9276 0.1103 -0.4497 16451TIP3 H1 5927 3.976 1.385 8.718 -1.6763 0.5405 -2.9180 16451TIP3 H2 5928 3.998 1.533 8.693 0.4187 0.7986 -0.0971 16452TIP3 OH2 5929 9.677 0.258 3.649 0.2120 0.1863 -0.4186 16452TIP3 H1 5930 9.732 0.336 3.663 -0.2396 0.4002 0.2307 16452TIP3 H2 5931 9.706 0.224 3.565 2.0251 -0.2675 0.3274 16453TIP3 OH2 5932 2.617 9.284 11.888 -0.2764 -0.0250 -0.5018 16453TIP3 H1 5933 2.664 9.281 11.805 -2.8061 1.6776 -2.1347 16453TIP3 H2 5934 2.678 9.327 11.949 1.6280 -1.3258 -1.4054 16454TIP3 OH2 5935 8.588 6.446 11.124 -0.0430 -0.0025 0.1379 16454TIP3 H1 5936 8.506 6.447 11.174 -0.0116 0.2658 0.1847 16454TIP3 H2 5937 8.651 6.493 11.179 -0.7525 2.9807 -1.3540 16455TIP3 OH2 5938 4.828 9.014 1.935 -0.0791 0.2984 0.9572 16455TIP3 H1 5939 4.757 8.969 1.889 -0.7683 0.5265 1.7802 16455TIP3 H2 5940 4.787 9.049 2.014 0.7502 1.2369 0.9845 16456TIP3 OH2 5941 8.617 6.077 9.152 -0.0921 -0.2339 -0.4880 16456TIP3 H1 5942 8.660 6.121 9.225 -0.7325 -1.0161 0.3767 16456TIP3 H2 5943 8.688 6.053 9.093 0.4231 0.4801 -0.1755 16457TIP3 OH2 5944 7.167 2.483 10.343 0.2635 -0.5498 0.1811 16457TIP3 H1 5945 7.171 2.466 10.437 0.4004 0.1393 0.3097 16457TIP3 H2 5946 7.142 2.576 10.337 0.3805 -0.5557 -0.4595 16458TIP3 OH2 5947 4.945 0.898 8.205 -0.3223 0.4640 -0.4877 16458TIP3 H1 5948 4.922 0.947 8.126 1.1541 0.3655 -1.0105 16458TIP3 H2 5949 4.960 0.965 8.271 -0.9740 0.5733 -0.4400 16459TIP3 OH2 5950 6.401 9.915 10.818 -0.4821 0.1960 -0.0115 16459TIP3 H1 5951 6.373 9.834 10.776 -1.6650 -0.4664 1.9198 16459TIP3 H2 5952 6.452 9.961 10.751 1.7231 -2.8998 -0.6589 16460TIP3 OH2 5953 10.228 1.767 3.602 0.1346 -0.1490 -0.0196 16460TIP3 H1 5954 10.315 1.778 3.564 0.1733 -0.8501 -0.1528 16460TIP3 H2 5955 10.244 1.762 3.696 0.2316 -0.1886 -0.0376 16461TIP3 OH2 5956 4.994 3.077 1.867 0.1502 -0.0783 0.3078 16461TIP3 H1 5957 5.025 3.102 1.780 -0.1656 1.7727 0.6883 16461TIP3 H2 5958 5.061 3.017 1.901 -0.5389 -2.2438 -1.8266 16462TIP3 OH2 5959 6.614 10.771 8.875 0.1263 0.7503 -0.3193 16462TIP3 H1 5960 6.587 10.681 8.894 1.2504 0.2807 -0.9137 16462TIP3 H2 5961 6.632 10.772 8.782 1.7331 1.1647 -0.0244 16463TIP3 OH2 5962 3.491 4.857 0.235 0.2429 -0.3172 -0.1581 16463TIP3 H1 5963 3.505 4.937 0.286 -0.5021 0.4247 -1.0783 16463TIP3 H2 5964 3.398 4.860 0.212 0.3386 -1.1727 -0.6615 16464TIP3 OH2 5965 1.592 3.280 8.186 0.2803 -0.4881 -0.2281 16464TIP3 H1 5966 1.630 3.199 8.220 1.6005 -1.2047 -3.1327 16464TIP3 H2 5967 1.600 3.272 8.091 -0.3964 2.6678 -0.6447 16465TIP3 OH2 5968 9.653 9.546 2.281 -0.2873 0.4971 0.1264 16465TIP3 H1 5969 9.578 9.493 2.309 0.8552 -0.3139 1.8495 16465TIP3 H2 5970 9.636 9.633 2.317 -0.3936 0.3041 0.5480 16466TIP3 OH2 5971 6.622 0.378 0.537 -0.2711 -0.5797 0.2835 16466TIP3 H1 5972 6.712 0.368 0.567 -0.8167 -0.5528 2.0620 16466TIP3 H2 5973 6.585 0.444 0.594 -2.0868 -2.2938 1.2192 16467TIP3 OH2 5974 7.679 3.281 1.777 0.6867 -0.3653 0.5299 16467TIP3 H1 5975 7.608 3.310 1.834 -0.9676 0.0355 -1.6477 16467TIP3 H2 5976 7.639 3.216 1.719 1.6004 1.0633 -1.8499 16468TIP3 OH2 5977 10.686 0.159 1.141 -0.2979 -0.2019 0.7819 16468TIP3 H1 5978 10.691 0.141 1.235 2.9728 -1.9168 0.4088 16468TIP3 H2 5979 10.630 0.089 1.106 0.9139 -1.3903 1.1420 16469TIP3 OH2 5980 10.152 10.754 1.388 -0.3505 -0.2975 0.1763 16469TIP3 H1 5981 10.126 10.833 1.434 0.5726 0.4289 -0.5255 16469TIP3 H2 5982 10.172 10.783 1.299 -1.1859 -1.5185 -0.4419 16470TIP3 OH2 5983 7.913 3.528 9.578 0.0635 -0.1250 -0.1245 16470TIP3 H1 5984 7.840 3.545 9.518 1.1648 2.6212 -0.8668 16470TIP3 H2 5985 7.990 3.559 9.530 1.1253 1.2124 2.2698 16471TIP3 OH2 5986 2.637 10.113 0.152 -0.3763 -0.3221 0.0498 16471TIP3 H1 5987 2.607 10.110 0.242 -0.4716 2.6217 0.1885 16471TIP3 H2 5988 2.577 10.055 0.105 -0.1814 -2.1007 1.8421 16472TIP3 OH2 5989 7.988 1.674 3.073 -0.2169 0.1083 -0.4510 16472TIP3 H1 5990 7.951 1.590 3.043 -1.1952 0.4514 -0.2463 16472TIP3 H2 5991 7.931 1.740 3.034 -0.7436 0.6084 1.1123 16473TIP3 OH2 5992 7.216 4.895 2.150 0.4252 0.1652 0.0958 16473TIP3 H1 5993 7.212 4.875 2.056 -1.4699 0.0066 0.1666 16473TIP3 H2 5994 7.124 4.905 2.176 0.9226 0.3308 1.9154 16474TIP3 OH2 5995 3.158 5.601 9.707 0.0438 -0.3897 0.7836 16474TIP3 H1 5996 3.169 5.675 9.647 -2.9334 0.0549 0.6234 16474TIP3 H2 5997 3.208 5.530 9.667 0.4403 0.6757 -0.7134 16475TIP3 OH2 5998 1.032 5.022 0.829 0.1578 -0.1394 -0.0621 16475TIP3 H1 5999 1.064 5.112 0.838 1.1792 -0.3186 -1.6159 16475TIP3 H2 6000 1.099 4.969 0.873 1.0682 -0.3435 -1.6089 16476TIP3 OH2 6001 3.767 9.736 8.463 0.4902 0.3246 -0.3326 16476TIP3 H1 6002 3.858 9.720 8.486 0.3245 -0.4162 -0.1621 16476TIP3 H2 6003 3.763 9.718 8.369 0.3350 -0.5517 -0.1682 16477TIP3 OH2 6004 8.132 5.185 12.177 0.2565 -0.2745 -0.3296 16477TIP3 H1 6005 8.123 5.219 12.088 -0.6507 1.0573 0.2534 16477TIP3 H2 6006 8.046 5.199 12.217 0.8630 -0.1908 0.9865 16478TIP3 OH2 6007 11.606 11.513 10.888 -0.7592 0.4278 0.4520 16478TIP3 H1 6008 11.608 11.572 10.812 1.9182 2.1059 1.6675 16478TIP3 H2 6009 11.557 11.562 10.954 -1.7696 -0.3833 0.3304 16479TIP3 OH2 6010 7.926 1.591 2.016 -0.5000 -0.7292 -0.5972 16479TIP3 H1 6011 7.991 1.546 2.071 0.1910 -1.0763 -1.6774 16479TIP3 H2 6012 7.901 1.667 2.068 0.8383 -0.5319 -0.1841 16480TIP3 OH2 6013 6.808 7.636 10.005 0.1338 -0.0270 1.0216 16480TIP3 H1 6014 6.892 7.671 9.976 -0.8763 1.1904 -0.6449 16480TIP3 H2 6015 6.799 7.667 10.095 0.0906 2.6918 0.1955 16481TIP3 OH2 6016 1.215 5.418 10.209 -0.0386 -0.2794 -0.1304 16481TIP3 H1 6017 1.146 5.427 10.142 -0.3712 1.2021 0.3642 16481TIP3 H2 6018 1.295 5.447 10.165 -0.4833 1.9817 0.4264 16482TIP3 OH2 6019 11.602 1.697 2.356 0.2740 0.3745 0.0719 16482TIP3 H1 6020 11.551 1.690 2.275 0.9528 0.4344 -0.3767 16482TIP3 H2 6021 11.685 1.737 2.328 1.3152 -1.4273 0.4200 16483TIP3 OH2 6022 7.404 0.044 0.201 0.3239 -0.3122 0.3523 16483TIP3 H1 6023 7.352 0.093 0.137 -0.3830 -0.7824 0.5482 16483TIP3 H2 6024 7.454 -0.018 0.149 0.3588 -0.1443 0.1876 16484TIP3 OH2 6025 11.464 2.134 0.911 0.2067 0.1464 -0.7043 16484TIP3 H1 6026 11.468 2.228 0.929 -0.1709 0.3636 -1.6856 16484TIP3 H2 6027 11.452 2.094 0.997 0.4618 0.9909 -0.2652 16485TIP3 OH2 6028 9.812 5.048 10.174 -0.2186 -0.1456 -0.3094 16485TIP3 H1 6029 9.784 5.104 10.102 1.7362 0.2976 -0.7822 16485TIP3 H2 6030 9.810 4.960 10.139 0.6619 0.0622 -0.9140 16486TIP3 OH2 6031 1.238 6.236 9.051 -0.5943 0.0356 -0.2069 16486TIP3 H1 6032 1.212 6.155 9.005 0.8262 0.2144 -1.3883 16486TIP3 H2 6033 1.332 6.244 9.035 -0.5092 1.3864 0.7816 16487TIP3 OH2 6034 2.171 8.680 2.516 -0.6701 0.7398 -0.7547 16487TIP3 H1 6035 2.187 8.708 2.607 0.8334 -0.7927 -0.5065 16487TIP3 H2 6036 2.218 8.745 2.463 0.9818 0.0164 -0.2691 16488TIP3 OH2 6037 5.650 10.595 4.212 -0.1444 -0.2844 -0.1622 16488TIP3 H1 6038 5.675 10.635 4.296 1.9824 -0.5383 -0.6301 16488TIP3 H2 6039 5.712 10.523 4.200 -1.3173 -1.1569 -1.3108 16489TIP3 OH2 6040 7.699 9.233 3.625 -0.0698 0.2203 -0.2359 16489TIP3 H1 6041 7.701 9.138 3.640 0.6903 0.4629 1.4027 16489TIP3 H2 6042 7.786 9.253 3.591 -0.5435 0.2302 -1.5170 16490TIP3 OH2 6043 0.012 1.888 11.229 -0.4450 0.4766 -0.3463 16490TIP3 H1 6044 0.107 1.887 11.225 -0.4143 -0.8238 0.0277 16490TIP3 H2 6045 -0.009 1.958 11.290 0.3150 0.3377 0.0899 16491TIP3 OH2 6046 6.626 6.874 11.541 0.1366 -0.4417 -0.2891 16491TIP3 H1 6047 6.591 6.906 11.457 -3.4640 0.5489 1.3991 16491TIP3 H2 6048 6.650 6.953 11.588 -4.0442 -0.2197 1.9491 16492TIP3 OH2 6049 10.419 4.871 1.462 -0.3922 0.3207 -0.6655 16492TIP3 H1 6050 10.460 4.811 1.399 2.0513 0.7900 0.3673 16492TIP3 H2 6051 10.455 4.843 1.547 -2.5822 0.5418 0.3945 16493TIP3 OH2 6052 4.436 0.039 8.904 -0.2119 0.8249 -0.7891 16493TIP3 H1 6053 4.355 -0.004 8.877 -0.1267 0.8031 -1.0195 16493TIP3 H2 6054 4.416 0.078 8.989 -0.0938 -0.2318 -0.2525 16494TIP3 OH2 6055 2.868 11.157 0.684 -0.0111 0.7196 0.0503 16494TIP3 H1 6056 2.923 11.107 0.624 -0.5290 1.5686 -1.1774 16494TIP3 H2 6057 2.817 11.091 0.731 -1.6564 0.0421 -2.4790 16495TIP3 OH2 6058 6.138 9.265 2.469 0.3342 0.3452 0.0037 16495TIP3 H1 6059 6.184 9.348 2.457 0.4877 0.3356 0.5274 16495TIP3 H2 6060 6.105 9.268 2.559 -0.7668 0.3878 -0.3828 16496TIP3 OH2 6061 1.264 8.403 0.088 -0.0748 0.1499 0.7726 16496TIP3 H1 6062 1.242 8.329 0.032 0.9107 0.6599 -0.3352 16496TIP3 H2 6063 1.352 8.429 0.061 0.4779 0.3776 2.6323 16497TIP3 OH2 6064 0.252 4.758 12.495 0.4639 0.2579 -0.1622 16497TIP3 H1 6065 0.229 4.689 12.557 -0.5425 1.5119 0.9324 16497TIP3 H2 6066 0.277 4.712 12.415 -2.6353 -1.3633 -0.3537 16498TIP3 OH2 6067 0.523 10.116 10.000 0.2217 0.0080 -0.5002 16498TIP3 H1 6068 0.527 10.210 9.983 1.1972 0.0652 -0.0228 16498TIP3 H2 6069 0.493 10.109 10.090 -1.0560 -0.1875 -0.9173 16499TIP3 OH2 6070 3.226 8.265 1.720 -0.4185 -0.1433 0.2301 16499TIP3 H1 6071 3.254 8.237 1.807 1.4154 -1.5235 -0.7352 16499TIP3 H2 6072 3.131 8.272 1.726 -0.3020 0.1231 2.4127 16500TIP3 OH2 6073 2.555 9.380 3.799 -0.0080 -0.4474 -0.7669 16500TIP3 H1 6074 2.617 9.378 3.872 0.9646 1.2116 -1.4869 16500TIP3 H2 6075 2.574 9.300 3.749 2.0023 0.2742 -1.2812 16501TIP3 OH2 6076 8.591 0.390 1.655 -0.5003 0.1101 0.1419 16501TIP3 H1 6077 8.618 0.478 1.682 -1.7758 -0.1232 2.4587 16501TIP3 H2 6078 8.502 0.401 1.622 -1.1958 -0.4472 1.7333 16502TIP3 OH2 6079 1.643 9.799 11.477 0.5648 -0.3656 0.1749 16502TIP3 H1 6080 1.698 9.792 11.399 -0.5829 -0.1494 -0.6766 16502TIP3 H2 6081 1.555 9.816 11.443 0.0123 -0.4394 1.5139 16503TIP3 OH2 6082 2.044 9.113 9.296 -0.7395 -0.3002 -0.0466 16503TIP3 H1 6083 1.966 9.121 9.351 -2.6253 -1.4209 -2.3631 16503TIP3 H2 6084 2.114 9.151 9.348 -2.7188 0.3269 2.3565 16504TIP3 OH2 6085 10.117 2.643 12.883 -0.1248 -0.1398 0.1184 16504TIP3 H1 6086 10.027 2.643 12.851 -0.1637 2.4734 -0.0442 16504TIP3 H2 6087 10.166 2.692 12.816 1.3274 -1.0489 0.4682 16505TIP3 OH2 6088 3.290 9.103 10.307 -0.2148 0.0142 0.3832 16505TIP3 H1 6089 3.310 9.196 10.298 -1.7202 0.2590 -0.6648 16505TIP3 H2 6090 3.216 9.099 10.367 -0.1117 -0.5171 0.4870 16506TIP3 OH2 6091 2.965 0.155 12.388 -0.0010 -0.1112 -0.1326 16506TIP3 H1 6092 2.951 0.249 12.400 -0.0343 -0.0265 -0.7827 16506TIP3 H2 6093 3.018 0.149 12.308 -0.8997 -0.6959 -0.6904 16507TIP3 OH2 6094 2.883 8.707 1.512 -0.0236 0.3452 -0.1117 16507TIP3 H1 6095 2.792 8.677 1.506 0.1788 -0.2215 -0.3766 16507TIP3 H2 6096 2.887 8.782 1.453 -0.7858 1.5608 1.2882 16508TIP3 OH2 6097 8.448 7.877 4.449 -0.3621 1.3242 -0.3490 16508TIP3 H1 6098 8.471 7.880 4.542 0.1662 -2.4147 -0.2137 16508TIP3 H2 6099 8.352 7.871 4.447 -0.2797 -1.1305 0.2026 16509TIP3 OH2 6100 2.727 6.376 11.249 -0.0525 0.0022 0.2171 16509TIP3 H1 6101 2.692 6.404 11.165 -1.2822 2.7865 1.5392 16509TIP3 H2 6102 2.822 6.381 11.238 -0.2114 1.9680 -0.5343 16510TIP3 OH2 6103 10.046 8.841 0.561 0.0209 0.0913 -0.3941 16510TIP3 H1 6104 9.967 8.881 0.527 1.4481 0.6903 -3.2684 16510TIP3 H2 6105 10.044 8.751 0.530 1.3616 0.6537 -2.2731 16511TIP3 OH2 6106 9.828 10.310 11.663 -0.4487 0.1733 -0.3989 16511TIP3 H1 6107 9.918 10.304 11.694 -0.2681 0.6982 -0.8000 16511TIP3 H2 6108 9.835 10.357 11.580 -1.3627 2.8954 0.9433 16512TIP3 OH2 6109 1.230 6.276 4.053 0.3325 -0.1348 -0.1874 16512TIP3 H1 6110 1.181 6.353 4.024 0.3522 -0.0860 -0.0931 16512TIP3 H2 6111 1.184 6.202 4.014 0.6525 -0.0417 -0.7512 16513TIP3 OH2 6112 9.980 2.987 1.060 0.0767 0.6060 0.0978 16513TIP3 H1 6113 10.044 2.952 1.122 -0.3990 2.1655 1.5660 16513TIP3 H2 6114 10.031 3.009 0.982 1.0587 0.4000 0.6658 16514TIP3 OH2 6115 2.741 11.619 4.284 -0.3699 0.2222 0.8011 16514TIP3 H1 6116 2.758 11.617 4.379 0.2296 0.8425 0.7108 16514TIP3 H2 6117 2.826 11.597 4.245 0.0015 2.2942 0.3609 16515TIP3 OH2 6118 4.108 0.794 1.553 0.1542 0.4436 0.1032 16515TIP3 H1 6119 4.178 0.746 1.598 1.1348 -0.0397 -1.8184 16515TIP3 H2 6120 4.100 0.876 1.601 1.4786 0.1623 0.8537 16516TIP3 OH2 6121 3.160 1.722 3.525 1.0591 -0.1515 0.2374 16516TIP3 H1 6122 3.089 1.727 3.590 0.2717 0.5191 -0.6548 16516TIP3 H2 6123 3.130 1.657 3.462 1.4388 -0.1860 0.0937 16517TIP3 OH2 6124 1.737 0.991 3.136 -0.5887 0.3601 -0.2663 16517TIP3 H1 6125 1.680 1.024 3.205 -0.8902 1.7211 -1.1305 16517TIP3 H2 6126 1.680 0.935 3.083 -0.1075 -1.5237 1.1304 16518TIP3 OH2 6127 8.429 3.327 0.342 -0.2959 -0.1995 0.2553 16518TIP3 H1 6128 8.440 3.420 0.321 0.5531 0.2344 2.4321 16518TIP3 H2 6129 8.515 3.289 0.325 -0.3770 -0.3902 0.2778 16519TIP3 OH2 6130 4.621 9.785 2.291 0.0192 -0.1189 -0.1554 16519TIP3 H1 6131 4.642 9.877 2.274 0.6587 -0.4666 -1.3998 16519TIP3 H2 6132 4.591 9.751 2.207 1.5326 -1.4828 -0.2026 16520TIP3 OH2 6133 4.392 0.947 0.224 -0.2034 -0.2800 0.4038 16520TIP3 H1 6134 4.369 0.854 0.219 1.8711 -1.0250 2.6061 16520TIP3 H2 6135 4.427 0.968 0.138 2.3156 -2.5105 0.7749 16521TIP3 OH2 6136 8.049 7.423 9.314 0.2298 0.0751 -0.5374 16521TIP3 H1 6137 8.115 7.362 9.281 0.3789 -0.0153 -0.0729 16521TIP3 H2 6138 8.100 7.493 9.356 0.0098 -0.5963 0.8882 16522TIP3 OH2 6139 2.274 10.220 4.800 -0.8609 -0.4780 0.6944 16522TIP3 H1 6140 2.229 10.198 4.881 0.5665 0.4661 1.8007 16522TIP3 H2 6141 2.220 10.181 4.731 -0.2134 -4.7037 2.2347 16523TIP3 OH2 6142 8.881 5.691 9.004 -0.2833 -0.0636 0.0685 16523TIP3 H1 6143 8.891 5.676 8.910 1.2757 0.1274 0.1790 16523TIP3 H2 6144 8.968 5.718 9.034 -0.9945 0.9063 1.3916 16524TIP3 OH2 6145 9.119 4.764 12.469 0.2400 -0.7459 0.2248 16524TIP3 H1 6146 9.037 4.787 12.425 0.3898 -2.6221 -1.1486 16524TIP3 H2 6147 9.120 4.820 12.547 -2.7213 -1.1865 0.7183 16525TIP3 OH2 6148 4.576 2.244 1.752 -0.4963 -0.3355 0.3175 16525TIP3 H1 6149 4.669 2.231 1.733 -0.6872 -0.0975 -0.8581 16525TIP3 H2 6150 4.532 2.233 1.668 -1.9529 -3.9089 1.3266 16526TIP3 OH2 6151 5.825 7.189 10.619 0.1709 -0.9133 -0.1035 16526TIP3 H1 6152 5.878 7.268 10.621 0.7199 -1.2509 -0.8506 16526TIP3 H2 6153 5.876 7.123 10.666 -1.2200 -0.3105 2.4419 16527TIP3 OH2 6154 1.762 3.993 9.136 0.0728 0.2536 -0.0069 16527TIP3 H1 6155 1.715 3.940 9.200 -2.0817 0.8443 -0.9740 16527TIP3 H2 6156 1.853 3.964 9.142 -0.4042 -1.0573 1.9117 16528TIP3 OH2 6157 9.766 3.803 10.895 0.2522 -0.0771 -0.5648 16528TIP3 H1 6158 9.855 3.805 10.861 -0.4865 -0.3881 -2.7187 16528TIP3 H2 6159 9.756 3.885 10.944 1.2676 0.6487 -1.5320 16529TIP3 OH2 6160 1.643 1.606 9.030 -0.0859 0.2425 0.1090 16529TIP3 H1 6161 1.565 1.554 9.010 0.6696 -1.9288 2.2760 16529TIP3 H2 6162 1.609 1.688 9.066 -1.3652 -0.3736 0.3544 16530TIP3 OH2 6163 6.057 6.285 11.699 -0.6888 -0.1188 0.0714 16530TIP3 H1 6164 5.979 6.231 11.688 -0.2813 -1.3643 2.5799 16530TIP3 H2 6165 6.089 6.264 11.787 3.2281 -0.6316 -1.2795 16531TIP3 OH2 6166 6.443 8.436 9.634 -0.5384 0.0288 0.0137 16531TIP3 H1 6167 6.394 8.466 9.710 -0.2776 -2.1459 1.1104 16531TIP3 H2 6168 6.421 8.499 9.565 -1.3233 1.6532 1.6716 16532TIP3 OH2 6169 9.480 3.536 2.314 0.1709 0.2397 -0.3968 16532TIP3 H1 6170 9.553 3.574 2.265 -0.8445 3.3941 0.3657 16532TIP3 H2 6171 9.463 3.453 2.269 1.7010 1.2136 -3.0012 16533TIP3 OH2 6172 0.093 3.314 4.562 -0.4824 -0.5176 -0.3475 16533TIP3 H1 6173 0.111 3.390 4.618 -0.1111 -0.7706 -0.1197 16533TIP3 H2 6174 0.001 3.323 4.538 -1.0241 -1.0824 1.3707 16534TIP3 OH2 6175 8.374 4.110 10.332 -0.4770 -0.1821 0.3555 16534TIP3 H1 6176 8.402 4.098 10.241 0.1785 -1.8622 0.7354 16534TIP3 H2 6177 8.279 4.121 10.326 -0.6059 -1.5134 -0.4729 16535TIP3 OH2 6178 6.556 8.056 10.517 0.1769 0.1330 0.1917 16535TIP3 H1 6179 6.614 8.082 10.445 -0.6589 -0.5255 -0.7537 16535TIP3 H2 6180 6.497 8.130 10.529 -0.3685 -0.1662 -0.5529 16536TIP3 OH2 6181 7.911 6.585 0.983 -0.0702 -0.1745 -0.3166 16536TIP3 H1 6182 7.941 6.504 1.024 -0.0493 0.1084 0.2375 16536TIP3 H2 6183 7.991 6.633 0.964 -0.0984 -0.1316 -0.3262 16537TIP3 OH2 6184 2.952 11.640 3.860 -0.1134 0.0354 -0.1941 16537TIP3 H1 6185 2.967 11.658 3.953 -0.2391 0.7590 -0.3032 16537TIP3 H2 6186 2.999 11.711 3.815 1.4351 -1.2949 -0.7458 16538TIP3 OH2 6187 10.757 4.250 2.735 -0.1851 0.6168 0.2022 16538TIP3 H1 6188 10.770 4.196 2.813 0.1993 -1.5382 -1.2305 16538TIP3 H2 6189 10.668 4.227 2.706 0.1580 0.3715 -0.6801 16539TIP3 OH2 6190 1.883 0.224 9.441 -0.2653 0.0915 0.0941 16539TIP3 H1 6191 1.950 0.163 9.411 -1.1642 -1.5160 1.2432 16539TIP3 H2 6192 1.921 0.311 9.426 0.2182 -0.6009 -3.5378 16540TIP3 OH2 6193 11.541 7.026 4.699 0.3559 0.0509 0.9832 16540TIP3 H1 6194 11.521 7.058 4.611 1.4651 -0.5153 0.4981 16540TIP3 H2 6195 11.530 7.102 4.756 -0.2601 0.4543 0.3463 16541TIP3 OH2 6196 10.126 0.320 9.711 0.2682 -0.5835 0.3602 16541TIP3 H1 6197 10.103 0.413 9.709 -0.2327 -0.6752 1.3135 16541TIP3 H2 6198 10.072 0.280 9.643 1.4582 0.0145 -0.9892 16542TIP3 OH2 6199 6.735 6.858 9.138 0.2216 -0.3190 0.2106 16542TIP3 H1 6200 6.702 6.861 9.227 0.3823 -0.6219 0.2819 16542TIP3 H2 6201 6.808 6.796 9.141 1.0052 0.5543 0.1252 16543TIP3 OH2 6202 1.788 4.566 11.625 -0.7084 -0.0999 0.1715 16543TIP3 H1 6203 1.882 4.550 11.635 -0.7684 -0.1737 0.6507 16543TIP3 H2 6204 1.770 4.635 11.689 -0.3954 2.1376 -1.9885 16544TIP3 OH2 6205 3.889 7.280 10.154 -0.5127 -0.0798 -0.0738 16544TIP3 H1 6206 3.920 7.339 10.085 0.6454 -0.0893 0.4108 16544TIP3 H2 6207 3.957 7.213 10.160 1.0814 1.5591 3.0925 16545TIP3 OH2 6208 9.717 10.925 2.838 0.0104 0.4510 0.3095 16545TIP3 H1 6209 9.759 11.003 2.875 2.9029 -1.6158 1.8007 16545TIP3 H2 6210 9.656 10.896 2.906 -0.3158 0.8254 0.1815 16546TIP3 OH2 6211 5.195 10.334 11.776 0.0380 0.0263 -0.4184 16546TIP3 H1 6212 5.200 10.374 11.689 1.0190 1.3106 0.1916 16546TIP3 H2 6213 5.284 10.304 11.794 -0.0152 0.2950 0.3635 16547TIP3 OH2 6214 7.092 8.931 0.447 -0.4194 -0.4887 0.5531 16547TIP3 H1 6215 7.110 8.916 0.540 0.0098 -0.9762 0.3976 16547TIP3 H2 6216 7.014 8.879 0.429 0.6429 -2.0236 0.1888 16548TIP3 OH2 6217 0.745 5.293 2.500 -0.5719 0.1394 -0.0838 16548TIP3 H1 6218 0.720 5.218 2.554 -0.1372 -0.3466 -0.5540 16548TIP3 H2 6219 0.829 5.269 2.462 -0.8468 0.4977 -0.9382 16549TIP3 OH2 6220 2.805 4.007 10.545 -0.3947 0.2874 0.3055 16549TIP3 H1 6221 2.714 4.031 10.561 -1.5063 -0.6163 -3.4747 16549TIP3 H2 6222 2.849 4.091 10.530 -1.6153 0.6379 -1.7136 16550TIP3 OH2 6223 0.205 2.112 8.368 0.0084 -0.6902 -0.5097 16550TIP3 H1 6224 0.299 2.127 8.376 0.1662 -0.8058 -1.8983 16550TIP3 H2 6225 0.198 2.033 8.314 -0.8864 -1.3730 0.5502 16551TIP3 OH2 6226 0.440 11.741 1.166 0.2582 -0.0120 -0.5949 16551TIP3 H1 6227 0.363 11.730 1.222 1.0280 1.4500 0.8481 16551TIP3 H2 6228 0.411 11.712 1.079 -1.2851 -1.3950 0.3291 16552TIP3 OH2 6229 4.176 4.723 8.348 -0.3543 -0.3023 0.0548 16552TIP3 H1 6230 4.192 4.792 8.412 3.1436 -2.1787 1.4584 16552TIP3 H2 6231 4.239 4.740 8.278 -0.1010 -1.5247 -0.0356 16553TIP3 OH2 6232 5.596 3.817 0.954 0.2926 0.0491 0.1414 16553TIP3 H1 6233 5.619 3.883 1.019 -0.2003 0.4069 -0.0384 16553TIP3 H2 6234 5.555 3.866 0.883 -0.9554 -0.5384 0.4199 16554TIP3 OH2 6235 5.943 11.016 10.802 -0.3960 0.5557 -0.2750 16554TIP3 H1 6236 6.016 11.078 10.810 0.7567 -0.6484 -1.2326 16554TIP3 H2 6237 5.973 10.937 10.847 0.0095 -0.8717 -2.8497 16555TIP3 OH2 6238 10.256 11.130 1.655 0.3509 0.1301 0.4819 16555TIP3 H1 6239 10.284 11.054 1.706 0.5428 0.0242 0.2175 16555TIP3 H2 6240 10.217 11.093 1.576 -0.2439 0.2838 0.6973 16556TIP3 OH2 6241 8.820 9.348 10.675 -0.0906 0.1609 0.2067 16556TIP3 H1 6242 8.801 9.294 10.751 1.3743 0.4874 0.8386 16556TIP3 H2 6243 8.891 9.303 10.630 -0.1314 0.5923 -0.3010 16557TIP3 OH2 6244 5.661 10.634 3.227 -0.3064 0.0466 0.1313 16557TIP3 H1 6245 5.572 10.600 3.230 -0.4701 0.5003 0.4462 16557TIP3 H2 6246 5.699 10.611 3.312 -0.1605 -0.0447 0.0425 16558TIP3 OH2 6247 10.665 8.674 9.822 -0.6879 0.4175 0.5593 16558TIP3 H1 6248 10.590 8.691 9.878 -0.3021 -0.3446 1.3369 16558TIP3 H2 6249 10.696 8.587 9.849 -0.8775 -0.2818 -1.2610 16559TIP3 OH2 6250 5.181 0.859 4.526 0.1104 -0.3368 1.1276 16559TIP3 H1 6251 5.124 0.888 4.455 0.6210 -0.2368 0.7570 16559TIP3 H2 6252 5.253 0.813 4.482 0.6067 0.0202 1.5557 16560TIP3 OH2 6253 9.800 9.236 0.837 -0.0435 0.0256 -0.1328 16560TIP3 H1 6254 9.842 9.160 0.877 -0.2234 0.0404 0.0892 16560TIP3 H2 6255 9.801 9.218 0.743 1.0100 0.3103 -0.1809 16561TIP3 OH2 6256 5.503 10.453 1.963 -0.4680 -0.7170 -0.3196 16561TIP3 H1 6257 5.423 10.408 1.993 -0.2440 -1.8777 -1.3729 16561TIP3 H2 6258 5.574 10.398 1.994 -0.2323 -2.0897 -3.0556 16562TIP3 OH2 6259 7.875 9.731 3.511 0.0207 0.6068 -0.2717 16562TIP3 H1 6260 7.936 9.802 3.489 0.9503 0.2283 0.9723 16562TIP3 H2 6261 7.811 9.772 3.569 0.4575 0.4813 0.3073 16563TIP3 OH2 6262 1.409 6.767 12.857 0.0211 -0.6565 0.4720 16563TIP3 H1 6263 1.339 6.746 12.795 0.2245 -1.6323 0.5603 16563TIP3 H2 6264 1.411 6.863 12.859 -0.6422 -0.6162 -0.2832 16564TIP3 OH2 6265 2.115 8.965 10.647 0.3906 -0.5268 -0.0536 16564TIP3 H1 6266 2.076 8.953 10.733 -0.2148 -2.5033 -0.5505 16564TIP3 H2 6267 2.201 9.004 10.665 -0.1182 0.0143 1.3387 16565TIP3 OH2 6268 1.162 3.897 3.859 -0.2672 0.1281 0.5091 16565TIP3 H1 6269 1.152 3.819 3.804 -0.0005 0.5648 -0.1688 16565TIP3 H2 6270 1.139 3.970 3.801 -0.6097 0.5538 1.1631 16566TIP3 OH2 6271 8.214 2.140 2.066 -0.1231 -0.4322 -0.1650 16566TIP3 H1 6272 8.121 2.121 2.060 -1.0469 3.0905 0.7862 16566TIP3 H2 6273 8.228 2.212 2.004 1.5371 0.3979 1.0999 16567TIP3 OH2 6274 10.766 2.718 8.011 0.1172 -0.4540 0.7683 16567TIP3 H1 6275 10.729 2.806 8.015 0.6465 -0.2142 0.4518 16567TIP3 H2 6276 10.861 2.731 8.016 0.1689 -1.0634 1.6784 16568TIP3 OH2 6277 8.892 11.851 11.088 0.0935 -0.4932 -0.1866 16568TIP3 H1 6278 8.876 11.761 11.058 0.4687 0.1898 -2.6385 16568TIP3 H2 6279 8.806 11.894 11.082 0.1009 -0.4490 0.0443 16569TIP3 OH2 6280 4.797 2.181 2.641 -0.0552 -0.0156 -0.7531 16569TIP3 H1 6281 4.819 2.166 2.549 -0.6381 1.2345 -1.1207 16569TIP3 H2 6282 4.708 2.215 2.640 -0.8969 -1.9900 0.4672 16570TIP3 OH2 6283 9.009 7.168 3.224 -0.2032 -0.0729 0.4303 16570TIP3 H1 6284 8.971 7.197 3.141 -1.4483 0.8379 1.2758 16570TIP3 H2 6285 8.978 7.078 3.234 1.7257 -0.9590 -1.0805 16571TIP3 OH2 6286 8.128 3.011 1.931 -0.4734 -0.0349 0.1187 16571TIP3 H1 6287 8.219 3.041 1.934 0.0309 -1.3372 -1.1593 16571TIP3 H2 6288 8.094 3.045 1.848 -0.9912 -0.0337 0.3283 16572TIP3 OH2 6289 6.205 11.651 3.988 -0.3385 -0.7584 -0.0838 16572TIP3 H1 6290 6.133 11.640 4.051 1.2477 -1.1329 1.7718 16572TIP3 H2 6291 6.247 11.733 4.015 1.0287 -1.4814 0.0901 16573TIP3 OH2 6292 10.756 6.758 2.230 0.4211 0.3056 0.2361 16573TIP3 H1 6293 10.776 6.713 2.312 -0.2482 -0.6802 -0.1286 16573TIP3 H2 6294 10.696 6.828 2.255 -1.4904 -1.3038 0.3308 16574TIP3 OH2 6295 5.403 5.041 0.141 -0.1230 -0.2043 -0.1290 16574TIP3 H1 6296 5.419 5.005 0.054 1.1521 -0.8956 0.3596 16574TIP3 H2 6297 5.379 5.132 0.126 -0.8873 -0.5677 -1.2467 16575TIP3 OH2 6298 11.321 2.212 8.946 -0.5810 0.9812 0.1709 16575TIP3 H1 6299 11.262 2.287 8.938 -0.8613 0.6342 -1.3583 16575TIP3 H2 6300 11.339 2.187 8.856 0.4080 -0.1042 0.6521 16576TIP3 OH2 6301 4.054 4.871 8.583 0.7545 0.3486 0.5731 16576TIP3 H1 6302 4.095 4.789 8.610 1.8750 0.5034 -0.5998 16576TIP3 H2 6303 3.987 4.887 8.650 -0.1339 -1.9923 0.3303 16577TIP3 OH2 6304 7.323 0.410 1.117 0.0567 0.2668 -0.2107 16577TIP3 H1 6305 7.262 0.481 1.099 -0.6131 -0.1069 0.4841 16577TIP3 H2 6306 7.398 0.452 1.158 -0.3583 0.5750 0.2465 16578TIP3 OH2 6307 10.965 1.667 9.189 -0.1457 -0.2159 -0.3587 16578TIP3 H1 6308 10.968 1.683 9.095 -0.3943 1.3977 -0.1274 16578TIP3 H2 6309 11.038 1.719 9.224 -0.7155 0.0643 0.4372 16579TIP3 OH2 6310 4.631 6.135 4.021 -0.4160 -0.0851 0.1946 16579TIP3 H1 6311 4.665 6.224 4.008 1.8466 -0.7124 1.3337 16579TIP3 H2 6312 4.691 6.080 3.971 -0.1136 -1.2068 1.7445 16580TIP3 OH2 6313 8.038 11.346 9.023 -0.4201 -0.8414 0.5815 16580TIP3 H1 6314 7.988 11.264 9.021 -3.1230 0.6884 0.1080 16580TIP3 H2 6315 8.062 11.357 9.115 -0.1279 -2.0904 0.6694 16581TIP3 OH2 6316 8.669 6.450 11.409 -0.5538 0.2671 -0.1693 16581TIP3 H1 6317 8.722 6.378 11.375 -0.2034 0.0293 0.8411 16581TIP3 H2 6318 8.591 6.407 11.445 -1.0452 0.5395 -0.8702 16582TIP3 OH2 6319 10.107 2.819 1.260 -0.1062 0.3797 -0.3812 16582TIP3 H1 6320 10.183 2.770 1.228 -0.0477 0.8945 -1.0443 16582TIP3 H2 6321 10.142 2.875 1.329 0.0636 0.4181 -0.4991 16583TIP3 OH2 6322 4.530 1.381 3.624 -0.0499 0.5015 -0.3975 16583TIP3 H1 6323 4.546 1.306 3.681 0.4330 -0.0336 -1.2124 16583TIP3 H2 6324 4.492 1.448 3.681 1.6092 0.4556 0.8356 16584TIP3 OH2 6325 1.797 9.044 11.429 0.2383 -0.0090 0.2305 16584TIP3 H1 6326 1.883 9.074 11.461 -0.4174 0.6397 1.4482 16584TIP3 H2 6327 1.769 8.980 11.494 -0.2644 -0.1100 -0.0854 16585TIP3 OH2 6328 6.878 6.758 1.976 -0.1366 -0.1875 -0.4377 16585TIP3 H1 6329 6.874 6.836 2.030 1.8332 0.9958 -1.8923 16585TIP3 H2 6330 6.880 6.685 2.038 -1.1232 0.9280 0.9480 16586TIP3 OH2 6331 1.778 7.969 9.174 -0.8276 0.4175 0.3099 16586TIP3 H1 6332 1.851 7.955 9.113 -0.7926 0.8091 0.2622 16586TIP3 H2 6333 1.703 7.930 9.130 -0.6151 -0.1574 0.4398 16587TIP3 OH2 6334 3.442 6.337 11.832 -0.1193 -0.0374 -0.0328 16587TIP3 H1 6335 3.523 6.364 11.789 0.1095 0.6822 0.8203 16587TIP3 H2 6336 3.399 6.419 11.856 -0.4411 -0.4132 0.7185 16588TIP3 OH2 6337 4.408 7.624 9.935 -0.0469 0.1160 -0.3451 16588TIP3 H1 6338 4.449 7.686 9.875 2.6318 -1.4764 -0.3302 16588TIP3 H2 6339 4.441 7.649 10.021 -1.7487 0.7388 0.1737 16589TIP3 OH2 6340 5.841 5.026 9.402 0.8211 -0.4656 -0.0020 16589TIP3 H1 6341 5.886 5.087 9.461 -0.3141 0.9161 -0.5365 16589TIP3 H2 6342 5.753 5.017 9.439 0.5769 -0.7995 -0.6498 16590TIP3 OH2 6343 5.740 1.020 9.731 0.5428 -0.5936 0.3891 16590TIP3 H1 6344 5.751 0.968 9.651 1.3304 -0.8503 0.6528 16590TIP3 H2 6345 5.655 1.063 9.720 1.9695 2.0087 -2.1517 16591TIP3 OH2 6346 7.647 7.494 1.092 -0.0490 -0.1969 0.2851 16591TIP3 H1 6347 7.679 7.448 1.169 0.8684 0.0340 0.0515 16591TIP3 H2 6348 7.558 7.521 1.115 0.1180 -0.3796 1.1478 16592TIP3 OH2 6349 9.363 8.950 3.319 -1.1395 0.4931 -0.1842 16592TIP3 H1 6350 9.404 8.867 3.343 -1.2377 0.5477 0.1809 16592TIP3 H2 6351 9.275 8.946 3.357 -1.2467 0.6433 -0.4106 16593TIP3 OH2 6352 11.520 7.648 3.063 -0.0124 0.2187 -0.3580 16593TIP3 H1 6353 11.615 7.662 3.070 -0.1960 2.0041 -0.9834 16593TIP3 H2 6354 11.482 7.734 3.082 -1.4620 -0.2744 -0.9384 16594TIP3 OH2 6355 6.567 7.168 8.320 -0.1183 -0.3336 -1.1767 16594TIP3 H1 6356 6.646 7.223 8.310 -0.2096 -0.0431 -0.3574 16594TIP3 H2 6357 6.594 7.082 8.288 0.7324 -0.3976 -0.3427 16595TIP3 OH2 6358 5.696 4.100 0.586 -0.1308 -0.2454 -0.1682 16595TIP3 H1 6359 5.624 4.046 0.616 -1.4611 1.5349 0.0009 16595TIP3 H2 6360 5.681 4.110 0.492 -1.2054 1.5929 0.1489 16596TIP3 OH2 6361 0.088 8.956 10.280 -0.4993 0.4432 -0.2324 16596TIP3 H1 6362 0.043 9.040 10.278 -3.1385 -0.8662 0.2491 16596TIP3 H2 6363 0.125 8.950 10.368 -2.9121 -0.1019 0.8191 16597TIP3 OH2 6364 11.271 8.012 11.691 0.6979 0.5672 -0.7418 16597TIP3 H1 6365 11.200 8.076 11.683 0.5876 0.3139 -1.9083 16597TIP3 H2 6366 11.309 8.006 11.603 -0.6042 -2.4507 -1.2370 16598TIP3 OH2 6367 10.116 11.488 5.251 0.4413 0.1473 0.3533 16598TIP3 H1 6368 10.066 11.569 5.260 -0.4452 -0.4856 1.3448 16598TIP3 H2 6369 10.206 11.513 5.273 -0.1211 0.5214 2.4725 16599TIP3 OH2 6370 4.600 11.165 2.825 0.2097 -0.2793 0.3596 16599TIP3 H1 6371 4.630 11.078 2.799 -2.0380 -0.9423 -0.3108 16599TIP3 H2 6372 4.506 11.164 2.807 0.1004 2.2978 0.3500 16600TIP3 OH2 6373 2.831 4.570 2.241 -0.3342 0.3469 0.1094 16600TIP3 H1 6374 2.783 4.507 2.187 -0.2721 0.5221 -0.1527 16600TIP3 H2 6375 2.897 4.517 2.286 1.9872 0.6017 -2.6259 16601TIP3 OH2 6376 3.720 10.040 10.979 0.3215 -0.1194 -0.4635 16601TIP3 H1 6377 3.649 9.976 10.986 0.0438 0.2215 -0.1475 16601TIP3 H2 6378 3.776 10.023 11.055 0.0761 0.2165 -0.2042 16602TIP3 OH2 6379 9.140 6.827 2.794 0.4539 -0.3264 0.3348 16602TIP3 H1 6380 9.202 6.898 2.815 -1.1132 0.8805 1.0666 16602TIP3 H2 6381 9.112 6.847 2.704 1.3480 -1.0772 -0.1308 16603TIP3 OH2 6382 1.915 9.754 9.627 -0.1738 0.7890 0.0246 16603TIP3 H1 6383 1.926 9.846 9.600 0.9875 0.0979 -2.1434 16603TIP3 H2 6384 1.999 9.730 9.664 -0.3291 0.4794 0.1764 16604TIP3 OH2 6385 1.058 1.026 2.950 0.2453 0.1134 0.4616 16604TIP3 H1 6386 0.989 1.090 2.934 0.3661 0.2576 0.5191 16604TIP3 H2 6387 1.114 1.031 2.873 0.1550 -0.0491 0.3863 16605TIP3 OH2 6388 10.339 0.376 2.392 -0.1210 -0.3542 -0.1486 16605TIP3 H1 6389 10.382 0.402 2.474 -0.3889 -0.2298 -0.0447 16605TIP3 H2 6390 10.262 0.432 2.387 -1.1981 -1.6919 0.5298 16606TIP3 OH2 6391 10.737 7.108 4.315 0.0819 0.0979 0.0764 16606TIP3 H1 6392 10.746 7.036 4.378 -0.3027 -0.3229 -0.3437 16606TIP3 H2 6393 10.815 7.102 4.260 0.5211 0.5936 0.6353 16607TIP3 OH2 6394 8.320 9.180 1.209 0.3026 0.0190 0.2522 16607TIP3 H1 6395 8.413 9.169 1.227 0.4918 1.2291 0.0756 16607TIP3 H2 6396 8.315 9.187 1.114 0.1046 0.5702 0.3007 16608TIP3 OH2 6397 4.509 4.058 2.309 0.7157 0.4631 -0.3401 16608TIP3 H1 6398 4.418 4.087 2.318 0.5376 -0.1449 -0.1436 16608TIP3 H2 6399 4.507 3.966 2.335 1.2621 0.2604 -1.0036 16609TIP3 OH2 6400 0.137 5.705 10.716 -0.2420 0.1856 -0.3557 16609TIP3 H1 6401 0.043 5.708 10.731 -0.6665 -2.4743 -1.7794 16609TIP3 H2 6402 0.146 5.703 10.620 1.3011 0.9289 -0.2521 16610TIP3 OH2 6403 3.928 5.830 3.686 0.0495 0.2038 0.1645 16610TIP3 H1 6404 4.009 5.871 3.654 0.0672 -1.5640 -2.3679 16610TIP3 H2 6405 3.940 5.737 3.668 -2.6176 -0.0766 -0.4787 16611TIP3 OH2 6406 8.667 6.670 3.999 0.4651 0.6171 -0.6802 16611TIP3 H1 6407 8.666 6.574 3.991 0.7477 0.2141 2.5593 16611TIP3 H2 6408 8.760 6.692 4.007 0.3025 0.7262 1.5435 16612TIP3 OH2 6409 10.775 6.428 9.773 -0.3654 0.2462 -0.1637 16612TIP3 H1 6410 10.788 6.522 9.763 0.0502 0.2771 0.5941 16612TIP3 H2 6411 10.690 6.421 9.817 0.1875 0.3364 0.9576 16613TIP3 OH2 6412 2.437 1.901 1.512 0.0915 0.8696 0.2632 16613TIP3 H1 6413 2.491 1.852 1.450 0.6813 0.9064 0.7428 16613TIP3 H2 6414 2.350 1.902 1.472 -0.1505 -1.3069 0.6364 16614TIP3 OH2 6415 9.170 7.512 9.103 0.3134 -0.1665 -0.3362 16614TIP3 H1 6416 9.210 7.476 9.182 0.5794 0.1150 -0.3410 16614TIP3 H2 6417 9.207 7.600 9.095 -1.7909 0.9062 0.7771 16615TIP3 OH2 6418 5.168 9.819 9.326 -0.5676 0.8224 0.2991 16615TIP3 H1 6419 5.155 9.850 9.416 -0.2845 1.6752 0.0522 16615TIP3 H2 6420 5.223 9.741 9.335 -1.2651 0.3854 0.9268 16616TIP3 OH2 6421 10.499 3.290 8.050 -0.2353 -0.0021 0.3090 16616TIP3 H1 6422 10.431 3.243 8.003 0.7903 -0.0305 -1.1897 16616TIP3 H2 6423 10.452 3.363 8.092 -1.5507 -1.3280 1.2792 16617TIP3 OH2 6424 1.995 9.011 11.179 0.3726 0.0813 -0.3060 16617TIP3 H1 6425 2.073 9.042 11.133 1.2147 0.9943 1.6216 16617TIP3 H2 6426 2.014 9.027 11.272 -1.2945 -1.5520 0.3805 16618TIP3 OH2 6427 0.422 2.268 9.481 -0.1929 0.6545 -0.1867 16618TIP3 H1 6428 0.406 2.191 9.534 -0.6586 1.2813 0.6127 16618TIP3 H2 6429 0.509 2.255 9.444 1.1860 1.2623 2.6394 16619TIP3 OH2 6430 1.741 9.291 3.040 0.1244 -0.2480 -0.3617 16619TIP3 H1 6431 1.769 9.239 3.116 0.6726 1.6255 0.7879 16619TIP3 H2 6432 1.822 9.307 2.992 -0.1520 -1.0166 -1.1092 16620TIP3 OH2 6433 7.802 11.057 3.747 -0.2514 0.0467 0.8021 16620TIP3 H1 6434 7.761 11.143 3.742 0.9481 0.6000 0.2493 16620TIP3 H2 6435 7.751 11.010 3.813 -2.8234 0.1245 -0.9566 16621TIP3 OH2 6436 5.957 10.664 12.077 -0.3920 0.2293 0.4492 16621TIP3 H1 6437 5.980 10.576 12.106 1.5573 0.9937 1.3685 16621TIP3 H2 6438 5.942 10.655 11.982 0.5690 -0.9507 0.3918 16622TIP3 OH2 6439 3.910 2.628 3.872 -0.6167 -0.4590 0.4650 16622TIP3 H1 6440 3.946 2.710 3.907 -1.3254 -0.0640 0.2860 16622TIP3 H2 6441 3.961 2.612 3.793 -0.9925 0.2287 0.0767 16623TIP3 OH2 6442 0.868 2.906 12.429 -0.1652 0.7984 -0.5207 16623TIP3 H1 6443 0.835 2.834 12.483 2.1012 -0.8327 -1.1906 16623TIP3 H2 6444 0.915 2.963 12.490 0.5545 0.1133 -0.4241 16624TIP3 OH2 6445 5.867 10.732 3.698 0.1291 -0.1135 -0.1380 16624TIP3 H1 6446 5.820 10.801 3.650 1.3056 1.3667 0.7216 16624TIP3 H2 6447 5.881 10.663 3.634 -1.7326 0.0969 -0.8501 16625TIP3 OH2 6448 4.222 6.678 2.322 0.1416 0.0993 0.1094 16625TIP3 H1 6449 4.306 6.661 2.364 -0.6996 0.8025 2.2420 16625TIP3 H2 6450 4.161 6.619 2.366 -0.7165 0.5328 -0.4642 16626TIP3 OH2 6451 8.307 0.039 3.581 0.1864 0.2985 -0.5728 16626TIP3 H1 6452 8.339 0.026 3.492 0.0410 0.6035 -0.6718 16626TIP3 H2 6453 8.344 -0.034 3.631 0.1542 0.0478 -0.9117 16627TIP3 OH2 6454 7.669 1.903 1.250 -0.1050 -0.2545 0.7190 16627TIP3 H1 6455 7.736 1.868 1.308 1.1304 -1.0621 -1.0902 16627TIP3 H2 6456 7.646 1.988 1.288 0.6132 -0.7594 2.3673 16628TIP3 OH2 6457 3.681 9.870 0.694 -0.5898 -0.1846 -0.4310 16628TIP3 H1 6458 3.655 9.784 0.661 1.9327 -0.9904 -0.5057 16628TIP3 H2 6459 3.769 9.884 0.660 -1.1282 2.7410 -0.9178 16629TIP3 OH2 6460 1.431 2.970 11.628 0.0228 0.0435 0.0759 16629TIP3 H1 6461 1.438 2.957 11.723 -1.0561 -1.2117 0.0095 16629TIP3 H2 6462 1.340 2.995 11.613 0.5192 1.5868 -0.5155 16630TIP3 OH2 6463 7.823 5.268 4.461 -0.0406 -0.7603 0.0571 16630TIP3 H1 6464 7.769 5.224 4.526 -0.9044 -0.5197 -0.4696 16630TIP3 H2 6465 7.809 5.218 4.380 1.3281 -1.2954 0.1317 16631TIP3 OH2 6466 10.262 1.184 12.314 0.1538 0.1272 0.6017 16631TIP3 H1 6467 10.261 1.252 12.381 -0.6935 1.4669 -0.7089 16631TIP3 H2 6468 10.172 1.181 12.281 0.7890 0.4450 -1.3273 16632TIP3 OH2 6469 4.730 2.053 12.914 -0.4553 0.6354 0.0750 16632TIP3 H1 6470 4.778 1.974 12.939 1.1788 1.6325 0.2367 16632TIP3 H2 6471 4.739 2.111 12.988 -0.8498 1.3367 -0.4141 16633TIP3 OH2 6472 4.968 8.645 0.257 0.1205 -0.2308 -0.2462 16633TIP3 H1 6473 4.933 8.696 0.330 -0.3816 0.0637 -0.6881 16633TIP3 H2 6474 5.061 8.636 0.277 -0.0725 -0.4468 0.6044 16634TIP3 OH2 6475 7.233 0.647 1.771 0.5255 -0.0167 0.4467 16634TIP3 H1 6476 7.189 0.729 1.794 -1.7253 -1.2278 0.7036 16634TIP3 H2 6477 7.293 0.631 1.844 2.8469 2.5190 -0.6946 16635TIP3 OH2 6478 4.260 9.165 10.710 -0.9094 -0.6246 0.0888 16635TIP3 H1 6479 4.285 9.253 10.736 1.2370 -0.5700 -1.8394 16635TIP3 H2 6480 4.177 9.176 10.664 1.0580 1.1203 -3.4383 16636TIP3 OH2 6481 2.492 7.412 3.621 -0.2753 -0.3555 -0.2592 16636TIP3 H1 6482 2.458 7.426 3.532 -0.0215 0.4897 -0.2361 16636TIP3 H2 6483 2.522 7.499 3.649 0.6031 -0.8079 0.2568 16637TIP3 OH2 6484 10.618 7.594 3.656 0.4183 0.0796 -0.1229 16637TIP3 H1 6485 10.705 7.621 3.686 0.8657 0.0801 -1.3279 16637TIP3 H2 6486 10.559 7.618 3.727 1.5170 -0.8520 1.1710 16638TIP3 OH2 6487 0.994 8.157 4.689 0.0480 -0.7107 0.3585 16638TIP3 H1 6488 1.074 8.142 4.640 0.2694 0.7992 0.1846 16638TIP3 H2 6489 1.006 8.244 4.727 -1.0668 -0.9049 1.2117 16639TIP3 OH2 6490 3.738 7.490 10.843 -0.2072 -0.5601 -0.2217 16639TIP3 H1 6491 3.713 7.567 10.791 2.0695 -0.1988 -0.8926 16639TIP3 H2 6492 3.683 7.420 10.809 -2.1761 0.6704 0.2438 16640TIP3 OH2 6493 5.085 2.199 2.452 -0.7878 0.1931 -0.0985 16640TIP3 H1 6494 5.084 2.173 2.544 -0.0950 0.7536 0.0723 16640TIP3 H2 6495 5.081 2.116 2.404 1.0228 -0.2312 0.4340 16641TIP3 OH2 6496 10.811 3.154 10.053 0.5037 0.1053 0.8800 16641TIP3 H1 6497 10.802 3.229 9.993 -1.0247 -0.5625 0.2141 16641TIP3 H2 6498 10.727 3.150 10.098 0.3897 -1.4940 0.5595 16642TIP3 OH2 6499 7.194 8.816 11.394 -0.3066 -0.6260 0.3874 16642TIP3 H1 6500 7.236 8.853 11.316 0.7592 1.2128 1.7784 16642TIP3 H2 6501 7.266 8.776 11.443 -0.3828 1.1685 2.0293 16643TIP3 OH2 6502 1.545 1.603 1.291 -0.2987 0.0044 -0.9594 16643TIP3 H1 6503 1.476 1.560 1.241 -0.8171 -1.8779 1.1753 16643TIP3 H2 6504 1.621 1.545 1.284 -0.1562 0.0799 -0.2052 16644TIP3 OH2 6505 6.272 6.165 12.508 -0.5253 -0.5451 -0.0773 16644TIP3 H1 6506 6.219 6.175 12.429 0.2406 1.0230 -0.4269 16644TIP3 H2 6507 6.358 6.138 12.476 -0.3723 -0.4729 0.2685 16645TIP3 OH2 6508 0.974 10.657 11.965 0.6707 1.4856 -0.2765 16645TIP3 H1 6509 0.903 10.643 12.027 1.3316 1.6354 0.5362 16645TIP3 H2 6510 0.936 10.714 11.897 -0.7165 -0.4750 -1.2383 16646TIP3 OH2 6511 7.856 9.043 0.117 0.3049 -0.0396 0.0928 16646TIP3 H1 6512 7.867 9.137 0.131 -0.0144 -0.0047 0.1207 16646TIP3 H2 6513 7.932 9.017 0.066 0.8611 0.0702 0.8477 16647TIP3 OH2 6514 5.873 2.234 3.331 -0.3717 -0.1419 -0.3572 16647TIP3 H1 6515 5.884 2.231 3.235 -1.5894 0.2084 -0.5242 16647TIP3 H2 6516 5.955 2.200 3.365 -0.4959 -1.8209 -1.5718 16648TIP3 OH2 6517 3.770 8.638 10.252 1.0825 -0.2845 0.2277 16648TIP3 H1 6518 3.710 8.564 10.246 0.9339 -0.2440 1.0748 16648TIP3 H2 6519 3.829 8.616 10.324 0.0786 1.0833 1.5329 16649TIP3 OH2 6520 0.029 10.636 10.607 -0.0171 0.1508 0.1900 16649TIP3 H1 6521 0.082 10.695 10.555 0.9083 -0.4652 0.4229 16649TIP3 H2 6522 -0.035 10.600 10.545 1.3330 -0.9024 -0.6494 16650TIP3 OH2 6523 5.538 11.110 2.244 -0.0534 0.7631 0.7373 16650TIP3 H1 6524 5.445 11.134 2.252 -0.6088 -0.0839 -1.8778 16650TIP3 H2 6525 5.555 11.052 2.317 -1.2470 1.8544 1.9296 16651TIP3 OH2 6526 10.417 8.767 11.984 -0.8178 0.3496 -0.4125 16651TIP3 H1 6527 10.446 8.843 11.933 0.9774 -0.8217 -1.2476 16651TIP3 H2 6528 10.458 8.780 12.070 0.3010 -0.1114 -0.8541 16652TIP3 OH2 6529 9.455 10.094 8.666 0.2715 -0.1282 0.1394 16652TIP3 H1 6530 9.534 10.042 8.683 0.1205 -1.2072 -2.0867 16652TIP3 H2 6531 9.488 10.180 8.641 0.7482 -0.4685 -0.4301 16653TIP3 OH2 6532 9.729 -0.007 8.797 0.3193 0.4142 -0.2994 16653TIP3 H1 6533 9.687 0.053 8.858 1.0485 1.4306 -0.7606 16653TIP3 H2 6534 9.706 0.028 8.710 1.3022 0.4313 -0.5630 16654TIP3 OH2 6535 9.887 7.178 4.946 0.0090 -0.2239 -0.4495 16654TIP3 H1 6536 9.970 7.224 4.948 -0.2994 0.3298 -0.0829 16654TIP3 H2 6537 9.821 7.248 4.938 -0.6080 -0.3741 2.1560 16655TIP3 OH2 6538 3.041 2.241 10.145 0.5133 -0.1594 0.6478 16655TIP3 H1 6539 2.971 2.190 10.185 0.0680 -1.3951 -1.5734 16655TIP3 H2 6540 3.049 2.319 10.201 -1.3476 -0.8719 1.9855 16656TIP3 OH2 6541 4.874 3.686 9.084 0.0721 0.2924 -0.1994 16656TIP3 H1 6542 4.932 3.752 9.121 1.3962 -1.4037 0.9364 16656TIP3 H2 6543 4.801 3.735 9.047 1.1261 2.3673 0.3592 16657TIP3 OH2 6544 9.171 1.492 3.300 -0.2238 -0.0617 0.4060 16657TIP3 H1 6545 9.217 1.473 3.218 -0.5762 0.3375 0.1065 16657TIP3 H2 6546 9.157 1.406 3.340 0.3428 -0.2226 0.2672 16658TIP3 OH2 6547 0.984 10.107 12.746 0.5959 -0.0443 -0.3084 16658TIP3 H1 6548 1.043 10.155 12.688 0.2244 0.3790 -0.3421 16658TIP3 H2 6549 0.943 10.175 12.800 0.6680 -0.3994 0.2013 16659TIP3 OH2 6550 6.138 0.251 9.053 -0.2491 -0.1776 0.2007 16659TIP3 H1 6551 6.084 0.310 9.106 -1.6968 -1.6239 0.4002 16659TIP3 H2 6552 6.191 0.204 9.117 0.9032 0.8396 0.0412 16660TIP3 OH2 6553 9.716 3.312 9.193 -0.8921 -0.4906 -0.2308 16660TIP3 H1 6554 9.762 3.314 9.109 -0.8022 -0.6047 -0.1856 16660TIP3 H2 6555 9.775 3.356 9.254 -1.5605 0.8411 -0.5163 16661TIP3 OH2 6556 7.784 5.843 0.218 0.3441 -0.0343 -0.0219 16661TIP3 H1 6557 7.730 5.915 0.252 0.6770 0.2590 -0.1126 16661TIP3 H2 6558 7.805 5.791 0.296 1.6206 0.9792 0.3446 16662TIP3 OH2 6559 5.737 3.984 2.516 -0.2699 0.5757 -0.0407 16662TIP3 H1 6560 5.775 3.965 2.430 -0.5749 2.1480 -0.5536 16662TIP3 H2 6561 5.803 3.955 2.579 0.4562 0.4589 -0.8434 16663TIP3 OH2 6562 10.679 6.585 10.439 0.2809 -0.0136 0.3343 16663TIP3 H1 6563 10.720 6.512 10.393 -2.3714 -0.3854 -1.6992 16663TIP3 H2 6564 10.599 6.548 10.476 -1.4401 1.8569 -1.2435 16664TIP3 OH2 6565 11.809 6.353 1.120 -0.5419 0.3391 0.4158 16664TIP3 H1 6566 11.902 6.368 1.100 -0.1125 -2.6356 -0.3542 16664TIP3 H2 6567 11.808 6.330 1.213 -0.1562 -1.4624 0.0183 16665TIP3 OH2 6568 5.235 10.763 10.559 0.2585 0.4301 -0.1005 16665TIP3 H1 6569 5.231 10.816 10.638 0.3497 1.5350 -0.8189 16665TIP3 H2 6570 5.324 10.728 10.559 -0.7408 -2.5370 2.1042 16666TIP3 OH2 6571 8.286 1.997 8.091 0.1465 0.2137 -0.0527 16666TIP3 H1 6572 8.267 2.019 8.182 -1.5446 -0.4099 -0.2145 16666TIP3 H2 6573 8.322 2.077 8.054 -0.0678 0.7826 0.9198 16667TIP3 OH2 6574 9.995 8.834 4.369 0.0990 0.1930 -0.2659 16667TIP3 H1 6575 10.058 8.802 4.433 1.5133 1.1290 -1.1224 16667TIP3 H2 6576 10.019 8.925 4.356 -1.6781 0.6752 -0.3833 16668TIP3 OH2 6577 10.686 6.286 3.591 0.4033 -0.3124 -0.2313 16668TIP3 H1 6578 10.724 6.343 3.524 0.5016 -0.1235 -0.0148 16668TIP3 H2 6579 10.661 6.206 3.544 -1.0175 0.4309 -0.8051 16669TIP3 OH2 6580 8.854 5.253 12.325 0.2742 0.1983 -0.2312 16669TIP3 H1 6581 8.862 5.245 12.230 -0.2515 -2.8257 -0.1228 16669TIP3 H2 6582 8.800 5.179 12.351 1.8176 -0.0772 2.5913 16670TIP3 OH2 6583 3.958 4.592 3.942 -0.7599 -0.4427 -0.5875 16670TIP3 H1 6584 4.053 4.602 3.933 -0.9518 0.4857 -2.0076 16670TIP3 H2 6585 3.947 4.534 4.016 0.9023 0.1961 0.2221 16671TIP3 OH2 6586 1.218 7.389 9.260 -0.1534 -0.3003 -0.1529 16671TIP3 H1 6587 1.125 7.377 9.240 0.2172 -2.3129 -0.8912 16671TIP3 H2 6588 1.219 7.439 9.342 -1.8754 -0.3189 -0.0914 16672TIP3 OH2 6589 9.851 6.734 1.976 -0.2097 -0.1250 -0.3266 16672TIP3 H1 6590 9.921 6.784 1.936 1.2542 -0.3801 1.7659 16672TIP3 H2 6591 9.802 6.797 2.029 -0.6956 -0.2231 -0.6454 16673TIP3 OH2 6592 8.600 8.007 4.268 0.1219 0.0442 -0.1639 16673TIP3 H1 6593 8.641 8.055 4.340 2.0445 -0.4666 -0.8523 16673TIP3 H2 6594 8.534 7.952 4.310 -0.7780 1.8362 0.8475 16674TIP3 OH2 6595 6.581 11.499 8.469 0.2942 0.4435 -0.2987 16674TIP3 H1 6596 6.595 11.591 8.445 -2.2034 0.7768 -0.7533 16674TIP3 H2 6597 6.546 11.459 8.390 1.3670 -0.9511 -0.1018 16675TIP3 OH2 6598 8.790 7.353 12.480 0.1981 0.2395 0.3192 16675TIP3 H1 6599 8.823 7.268 12.450 -0.5158 -0.3782 1.2239 16675TIP3 H2 6600 8.738 7.386 12.406 -2.4282 -1.7453 1.0974 16676TIP3 OH2 6601 9.306 4.505 9.990 0.7255 0.3059 0.2410 16676TIP3 H1 6602 9.344 4.442 10.051 -0.9639 -0.6113 0.4069 16676TIP3 H2 6603 9.254 4.452 9.930 -0.0737 1.4579 -0.1259 16677TIP3 OH2 6604 3.787 8.752 1.852 -0.0797 0.1530 0.5625 16677TIP3 H1 6605 3.762 8.737 1.943 -0.2582 1.1964 0.6996 16677TIP3 H2 6606 3.847 8.680 1.831 1.4820 0.9288 2.1043 16678TIP3 OH2 6607 10.800 8.067 11.945 -0.1686 0.4514 -0.4212 16678TIP3 H1 6608 10.804 8.156 11.909 2.0359 0.1806 -1.0583 16678TIP3 H2 6609 10.714 8.035 11.920 -1.4870 2.7482 0.7923 16679TIP3 OH2 6610 3.846 2.500 11.164 0.2003 -0.8349 -0.2071 16679TIP3 H1 6611 3.832 2.583 11.208 -0.1156 -1.6677 1.3487 16679TIP3 H2 6612 3.922 2.514 11.108 1.7440 -0.1717 1.9254 16680TIP3 OH2 6613 4.550 4.127 3.810 -0.2336 -0.2859 -0.5480 16680TIP3 H1 6614 4.514 4.050 3.766 0.5948 -0.1075 -1.5839 16680TIP3 H2 6615 4.643 4.127 3.784 -0.1247 0.7980 -0.1803 16681TIP3 OH2 6616 11.544 8.505 10.467 0.2687 -0.2696 -0.0042 16681TIP3 H1 6617 11.455 8.498 10.503 0.3884 0.3218 0.4156 16681TIP3 H2 6618 11.598 8.453 10.526 0.1873 -0.7772 -0.3600 16682TIP3 OH2 6619 11.538 7.883 2.093 -0.2308 -0.3651 0.9328 16682TIP3 H1 6620 11.538 7.975 2.118 0.8303 0.1173 -0.7056 16682TIP3 H2 6621 11.612 7.874 2.033 -0.6411 -2.1699 0.6355 16683TIP3 OH2 6622 2.075 5.077 1.937 -0.0385 -0.4439 0.0941 16683TIP3 H1 6623 1.985 5.052 1.958 0.0342 -0.1688 0.7530 16683TIP3 H2 6624 2.073 5.173 1.933 0.4065 -0.3865 1.0025 16684TIP3 OH2 6625 8.489 7.809 10.920 -0.2491 0.1222 -0.0779 16684TIP3 H1 6626 8.514 7.891 10.962 -0.8679 1.0767 -1.4968 16684TIP3 H2 6627 8.550 7.744 10.956 0.5931 1.2927 0.6866 16685TIP3 OH2 6628 3.990 8.945 1.444 -0.4974 -0.2146 -0.0107 16685TIP3 H1 6629 4.041 9.015 1.484 -2.0040 1.5037 -0.9312 16685TIP3 H2 6630 3.943 8.904 1.517 0.8207 -0.7088 0.6084 16686TIP3 OH2 6631 0.099 0.097 1.476 0.7381 0.0620 -0.4208 16686TIP3 H1 6632 0.046 0.087 1.555 -1.6245 -0.1944 -1.9622 16686TIP3 H2 6633 0.116 0.191 1.470 2.6800 -0.0917 1.3937 16687TIP3 OH2 6634 3.273 2.530 10.134 0.6779 0.2827 -0.0992 16687TIP3 H1 6635 3.243 2.621 10.125 1.9236 0.8245 0.7764 16687TIP3 H2 6636 3.248 2.488 10.052 0.7659 1.6308 -0.8546 16688TIP3 OH2 6637 3.910 8.218 3.616 0.0415 0.0653 0.1844 16688TIP3 H1 6638 3.839 8.280 3.629 0.6880 0.7182 0.6952 16688TIP3 H2 6639 3.939 8.233 3.526 0.4680 0.8215 0.4351 16689TIP3 OH2 6640 8.145 3.641 9.040 -0.1891 0.6914 0.1924 16689TIP3 H1 6641 8.232 3.645 9.000 -0.5401 0.6299 -0.6073 16689TIP3 H2 6642 8.108 3.728 9.024 0.0454 1.0071 1.3019 16690TIP3 OH2 6643 7.693 1.439 1.136 0.1805 0.7692 0.2218 16690TIP3 H1 6644 7.667 1.349 1.153 0.6164 0.7491 0.8241 16690TIP3 H2 6645 7.752 1.461 1.209 -0.0644 1.5964 0.1798 16691TIP3 OH2 6646 8.945 6.802 11.767 0.0213 0.1991 0.1156 16691TIP3 H1 6647 8.904 6.732 11.715 -1.2340 1.0201 -0.0642 16691TIP3 H2 6648 8.882 6.819 11.837 -0.1306 1.7178 -0.3416 16692TIP3 OH2 6649 2.492 4.947 11.941 -0.3516 0.4320 -0.0899 16692TIP3 H1 6650 2.501 5.034 11.979 1.6536 0.3466 -0.2197 16692TIP3 H2 6651 2.580 4.909 11.948 -0.7310 -0.8758 -1.7085 16693TIP3 OH2 6652 7.402 0.757 4.164 0.1510 0.0953 -0.4688 16693TIP3 H1 6653 7.308 0.747 4.149 0.1423 0.1723 -0.4682 16693TIP3 H2 6654 7.433 0.669 4.183 -0.5377 0.4498 3.0252 16694TIP3 OH2 6655 7.170 10.091 11.405 0.0082 0.0305 0.1659 16694TIP3 H1 6656 7.217 10.170 11.433 1.3832 -0.8323 0.4193 16694TIP3 H2 6657 7.174 10.094 11.309 1.3804 -0.4393 0.1774 16695TIP3 OH2 6658 5.967 6.580 10.123 -0.4289 0.6594 -0.2819 16695TIP3 H1 6659 5.880 6.568 10.160 -0.1867 1.8770 0.7430 16695TIP3 H2 6660 5.970 6.520 10.049 -1.8608 0.0491 0.1232 16696TIP3 OH2 6661 4.606 7.924 3.034 0.1490 -0.7530 -1.1201 16696TIP3 H1 6662 4.598 7.987 3.105 0.1916 -0.5382 -1.3028 16696TIP3 H2 6663 4.695 7.890 3.041 0.4776 -0.0408 -1.6321 16697TIP3 OH2 6664 8.652 7.129 9.513 0.5021 -0.3732 0.0861 16697TIP3 H1 6665 8.623 7.188 9.583 -0.4042 -0.7842 0.0620 16697TIP3 H2 6666 8.584 7.062 9.508 1.4541 -1.3610 0.0237 16698TIP3 OH2 6667 6.192 3.801 12.513 -1.3522 -0.5239 -0.2265 16698TIP3 H1 6668 6.098 3.804 12.499 -1.7788 -1.6900 1.9491 16698TIP3 H2 6669 6.215 3.890 12.540 -1.5871 0.0446 -1.7731 16699TIP3 OH2 6670 3.171 6.783 11.802 -0.0375 0.3842 0.2210 16699TIP3 H1 6671 3.130 6.807 11.719 -0.0257 -1.1228 -0.2522 16699TIP3 H2 6672 3.239 6.850 11.815 0.5311 0.1728 -1.4186 16700TIP3 OH2 6673 4.927 2.773 2.809 -0.3955 -0.0209 0.1091 16700TIP3 H1 6674 4.880 2.696 2.839 0.7503 -0.9791 -0.4706 16700TIP3 H2 6675 4.868 2.814 2.746 -1.1259 -0.2702 0.6217 16701TIP3 OH2 6676 10.539 6.167 2.645 -0.2394 -0.1716 -0.2076 16701TIP3 H1 6677 10.527 6.240 2.585 -1.6119 -1.0385 -1.0540 16701TIP3 H2 6678 10.553 6.091 2.589 1.3756 -0.5614 0.6585 16702TIP3 OH2 6679 5.546 5.856 0.450 0.3121 -0.1744 0.1513 16702TIP3 H1 6680 5.608 5.783 0.449 2.2252 1.3762 -0.1041 16702TIP3 H2 6681 5.567 5.904 0.530 -0.9775 0.0654 0.3569 16703TIP3 OH2 6682 3.044 9.850 1.801 -0.0403 -0.3685 -0.2906 16703TIP3 H1 6683 3.010 9.762 1.818 0.9969 -0.8894 -0.8483 16703TIP3 H2 6684 3.106 9.866 1.871 -0.5917 0.1328 0.0930 16704TIP3 OH2 6685 10.993 2.700 2.367 0.0955 -0.5581 0.1258 16704TIP3 H1 6686 11.017 2.740 2.451 0.9545 -2.2400 0.7316 16704TIP3 H2 6687 11.076 2.682 2.324 -0.3437 0.1678 -1.0443 16705TIP3 OH2 6688 6.123 5.613 9.584 -0.2065 0.0695 -0.1647 16705TIP3 H1 6689 6.137 5.592 9.676 1.1800 1.2685 -0.0741 16705TIP3 H2 6690 6.155 5.536 9.537 -1.6423 -0.8807 0.3431 16706TIP3 OH2 6691 4.852 4.166 8.183 0.8553 -0.1848 -0.4603 16706TIP3 H1 6692 4.879 4.238 8.126 -1.1471 -0.5485 -1.9954 16706TIP3 H2 6693 4.834 4.093 8.123 -0.7047 -0.7891 0.6559 16707TIP3 OH2 6694 8.718 2.860 12.732 -0.1811 0.3203 -0.0864 16707TIP3 H1 6695 8.685 2.941 12.695 -0.3062 0.0780 -0.5101 16707TIP3 H2 6696 8.646 2.797 12.721 0.3025 -0.1283 -0.7243 16708TIP3 OH2 6697 4.431 4.093 0.851 -0.1682 -0.5917 -0.6799 16708TIP3 H1 6698 4.486 4.044 0.911 -2.0336 -1.5120 0.3578 16708TIP3 H2 6699 4.443 4.049 0.766 1.5642 -0.0231 -0.7585 16709TIP3 OH2 6700 0.196 6.926 11.937 -0.2453 -0.2245 -0.3523 16709TIP3 H1 6701 0.228 7.013 11.913 1.1053 0.1200 2.2870 16709TIP3 H2 6702 0.271 6.869 11.922 -0.4092 -0.5297 -0.0201 16710TIP3 OH2 6703 11.509 2.813 12.722 -0.0610 0.5216 -0.3206 16710TIP3 H1 6704 11.519 2.907 12.735 1.3249 0.7343 -2.4143 16710TIP3 H2 6705 11.477 2.805 12.632 -0.9124 -1.0041 0.0748 16711TIP3 OH2 6706 9.895 8.292 1.359 0.5959 -0.0207 0.1103 16711TIP3 H1 6707 9.810 8.326 1.330 1.0659 1.4760 0.4368 16711TIP3 H2 6708 9.897 8.312 1.453 0.2129 -2.4412 0.7190 16712TIP3 OH2 6709 6.103 9.533 4.777 0.3153 0.3675 -0.2186 16712TIP3 H1 6710 6.173 9.506 4.717 0.1585 2.1022 -1.2777 16712TIP3 H2 6711 6.146 9.590 4.841 0.3193 -0.7453 0.7917 16713TIP3 OH2 6712 2.537 5.250 3.468 0.2765 -0.0142 0.3243 16713TIP3 H1 6713 2.458 5.196 3.463 1.5624 -2.4980 3.2769 16713TIP3 H2 6714 2.580 5.239 3.383 -0.8125 -1.5678 -0.0594 16714TIP3 OH2 6715 5.381 1.169 9.089 -0.2119 0.1221 -0.4652 16714TIP3 H1 6716 5.390 1.171 8.993 0.4145 0.5424 -0.4030 16714TIP3 H2 6717 5.403 1.079 9.113 1.9186 0.5770 -0.5197 16715TIP3 OH2 6718 9.737 6.405 4.565 -0.1924 -0.1962 0.4555 16715TIP3 H1 6719 9.745 6.445 4.479 -1.2416 -0.1635 0.3609 16715TIP3 H2 6720 9.822 6.419 4.607 -0.2722 1.3936 0.1188 16716TIP3 OH2 6721 7.788 7.394 4.620 -0.1992 0.1070 0.2327 16716TIP3 H1 6722 7.718 7.331 4.638 0.6479 -1.8353 -2.6577 16716TIP3 H2 6723 7.867 7.353 4.656 0.2911 -0.3566 -1.3152 16717TIP3 OH2 6724 1.736 6.735 11.464 -0.4264 0.1861 -0.0371 16717TIP3 H1 6725 1.806 6.701 11.520 -1.5111 0.1247 1.3358 16717TIP3 H2 6726 1.771 6.727 11.375 1.0155 -0.5234 0.5531 16718TIP3 OH2 6727 9.628 5.786 8.730 -0.0049 0.1047 0.1503 16718TIP3 H1 6728 9.542 5.760 8.763 0.0026 -1.0229 -0.6569 16718TIP3 H2 6729 9.609 5.832 8.648 0.1923 -1.3043 -0.7240 16719TIP3 OH2 6730 1.803 6.579 1.732 0.0687 -0.0393 0.2404 16719TIP3 H1 6731 1.814 6.547 1.822 -0.8458 0.0841 0.4152 16719TIP3 H2 6732 1.795 6.674 1.742 -2.6353 -0.1895 0.3666 16720TIP3 OH2 6733 7.070 5.212 10.256 0.2679 0.3749 -0.2952 16720TIP3 H1 6734 7.165 5.217 10.247 0.4188 -2.0213 -0.7737 16720TIP3 H2 6735 7.039 5.186 10.169 -0.8020 0.7956 -0.0559 16721TIP3 OH2 6736 9.613 3.189 8.859 0.0363 0.3863 0.4646 16721TIP3 H1 6737 9.656 3.151 8.936 -1.6615 -1.8086 0.4363 16721TIP3 H2 6738 9.597 3.114 8.801 -1.1989 1.5626 -0.7920 16722TIP3 OH2 6739 5.719 11.718 2.485 0.1066 -0.1881 -0.4414 16722TIP3 H1 6740 5.666 11.712 2.565 -1.1062 -1.1276 -1.2802 16722TIP3 H2 6741 5.806 11.743 2.516 -0.3594 -0.4221 1.1620 16723TIP3 OH2 6742 11.428 8.524 11.800 0.1612 0.6645 1.0490 16723TIP3 H1 6743 11.438 8.429 11.806 -0.2834 0.2134 -2.7454 16723TIP3 H2 6744 11.344 8.543 11.841 0.2557 -0.5871 1.8396 16724TIP3 OH2 6745 6.633 2.385 11.762 -0.3476 0.0041 -0.1697 16724TIP3 H1 6746 6.669 2.347 11.682 2.5960 2.1402 -0.0099 16724TIP3 H2 6747 6.588 2.464 11.733 -0.3449 0.1205 0.1383 16725TIP3 OH2 6748 4.979 5.537 10.820 -0.5556 0.2299 -0.0363 16725TIP3 H1 6749 4.903 5.574 10.865 -0.7206 -0.2519 0.0867 16725TIP3 H2 6750 4.942 5.486 10.748 -0.2981 0.8640 -0.6280 16726TIP3 OH2 6751 3.963 2.268 9.439 0.3998 -0.1538 0.3166 16726TIP3 H1 6752 3.871 2.249 9.459 0.0893 0.7713 -0.1554 16726TIP3 H2 6753 3.977 2.229 9.352 0.0675 0.8116 -0.1842 16727TIP3 OH2 6754 4.036 3.280 7.971 0.1138 0.3749 0.2705 16727TIP3 H1 6755 4.026 3.282 8.066 0.2501 1.6852 0.2721 16727TIP3 H2 6756 4.015 3.369 7.943 1.1460 0.3005 -0.8170 16728TIP3 OH2 6757 4.560 7.045 1.566 0.2314 0.0656 0.1495 16728TIP3 H1 6758 4.628 7.039 1.633 0.0172 -1.1439 0.2672 16728TIP3 H2 6759 4.534 6.955 1.549 -0.7219 0.4518 -0.5411 16729TIP3 OH2 6760 0.880 4.397 4.066 0.1171 0.5263 -0.4452 16729TIP3 H1 6761 0.877 4.489 4.038 2.5239 0.7060 -0.3244 16729TIP3 H2 6762 0.974 4.376 4.070 -0.3338 -1.5578 0.7895 16730TIP3 OH2 6763 11.458 0.180 4.738 0.1318 -0.1163 0.3091 16730TIP3 H1 6764 11.421 0.265 4.761 1.8239 0.5190 0.8557 16730TIP3 H2 6765 11.488 0.144 4.822 3.3752 0.7495 -0.3309 16731TIP3 OH2 6766 8.255 2.220 0.891 0.6031 0.4174 0.1111 16731TIP3 H1 6767 8.341 2.183 0.876 0.2350 -0.7353 0.7475 16731TIP3 H2 6768 8.202 2.190 0.817 0.2774 -0.4667 0.6825 16732TIP3 OH2 6769 6.061 7.864 9.887 -0.1711 0.2917 0.0052 16732TIP3 H1 6770 6.017 7.948 9.875 -2.1586 -0.4767 1.3666 16732TIP3 H2 6771 6.139 7.885 9.939 0.1324 1.4407 -0.8629 16733TIP3 OH2 6772 6.464 1.650 8.568 -0.0800 0.3918 -0.1837 16733TIP3 H1 6773 6.509 1.599 8.500 -0.2190 -0.4708 0.3548 16733TIP3 H2 6774 6.515 1.730 8.576 0.2635 0.2502 -0.9078 16734TIP3 OH2 6775 0.687 4.362 10.500 0.2224 -0.2314 0.0606 16734TIP3 H1 6776 0.745 4.306 10.551 3.4053 2.2768 -0.4606 16734TIP3 H2 6777 0.659 4.430 10.561 0.5060 0.3541 -0.4439 16735TIP3 OH2 6778 10.337 0.212 3.443 -0.1703 0.4680 -1.2338 16735TIP3 H1 6779 10.334 0.120 3.414 -1.6067 -1.4244 3.8322 16735TIP3 H2 6780 10.423 0.221 3.484 0.3065 1.7535 -2.4535 16736TIP3 OH2 6781 5.643 11.013 3.967 0.0434 -0.2359 -0.3478 16736TIP3 H1 6782 5.682 11.024 4.054 1.9181 -1.0232 -1.0199 16736TIP3 H2 6783 5.573 10.948 3.980 -0.0464 0.0488 0.6585 16737TIP3 OH2 6784 6.723 6.427 11.304 0.1032 0.0917 -0.1557 16737TIP3 H1 6785 6.711 6.477 11.223 -1.2811 -1.5672 -1.0608 16737TIP3 H2 6786 6.634 6.416 11.339 0.6797 0.7410 1.5896 16738TIP3 OH2 6787 1.253 5.320 4.855 0.0485 -0.7394 -0.2319 16738TIP3 H1 6788 1.264 5.407 4.817 0.3637 -1.3639 -1.6438 16738TIP3 H2 6789 1.342 5.287 4.866 0.0518 -0.1008 2.3418 16739TIP3 OH2 6790 7.917 9.870 12.510 -0.6097 0.4353 0.2570 16739TIP3 H1 6791 7.994 9.897 12.461 -0.2168 -0.9638 0.0529 16739TIP3 H2 6792 7.888 9.789 12.467 -1.4212 0.2440 1.1193 16740TIP3 OH2 6793 7.010 9.785 9.817 -0.2988 0.6639 -0.0273 16740TIP3 H1 6794 6.977 9.875 9.827 -1.5861 0.0299 2.1129 16740TIP3 H2 6795 6.937 9.738 9.777 -0.2969 0.2023 0.5113 16741TIP3 OH2 6796 0.057 7.544 3.854 -0.4475 -0.4458 0.3097 16741TIP3 H1 6797 0.044 7.638 3.870 -1.7295 -0.5470 -0.0032 16741TIP3 H2 6798 0.070 7.537 3.760 0.2789 -0.5315 0.4094 16742TIP3 OH2 6799 4.433 7.947 10.058 -0.5769 0.5310 -0.4219 16742TIP3 H1 6800 4.379 7.931 10.135 -1.4643 -1.0508 -1.3082 16742TIP3 H2 6801 4.373 7.937 9.984 0.4635 0.9950 -1.3580 16743TIP3 OH2 6802 7.548 10.707 4.914 -0.0622 0.1886 0.0342 16743TIP3 H1 6803 7.628 10.758 4.925 -1.0624 1.8710 0.0119 16743TIP3 H2 6804 7.491 10.763 4.860 -1.5817 -0.5355 0.8131 16744TIP3 OH2 6805 6.112 3.810 11.817 -0.3709 -0.1907 0.1057 16744TIP3 H1 6806 6.161 3.773 11.744 1.6034 0.9745 0.7521 16744TIP3 H2 6807 6.045 3.864 11.776 0.0088 -0.4079 -0.8296 16745TIP3 OH2 6808 3.011 10.768 2.634 0.3714 -0.6322 -0.4625 16745TIP3 H1 6809 2.959 10.824 2.578 0.9830 0.9257 0.4592 16745TIP3 H2 6810 2.991 10.797 2.723 1.3108 -1.3231 0.0044 16746TIP3 OH2 6811 8.245 0.918 11.563 0.6925 -0.0405 -0.1897 16746TIP3 H1 6812 8.240 0.967 11.481 1.2531 -0.2453 -0.3519 16746TIP3 H2 6813 8.338 0.916 11.584 0.6188 -0.5590 0.1040 16747TIP3 OH2 6814 8.149 3.097 12.077 -0.4508 0.4249 0.1648 16747TIP3 H1 6815 8.241 3.121 12.064 0.1234 -1.1086 1.0136 16747TIP3 H2 6816 8.129 3.039 12.003 -0.1696 -0.5917 0.8509 16748TIP3 OH2 6817 2.367 4.053 0.621 -0.0423 -0.0074 0.5442 16748TIP3 H1 6818 2.323 4.053 0.706 -0.7315 1.0550 0.2125 16748TIP3 H2 6819 2.312 3.999 0.565 -0.3404 0.4202 0.4193 16749TIP3 OH2 6820 10.438 1.665 2.444 0.2892 -0.4595 -0.5551 16749TIP3 H1 6821 10.488 1.600 2.394 -0.8582 -0.5664 -1.6267 16749TIP3 H2 6822 10.368 1.692 2.384 -0.5134 0.1932 0.6366 16750TIP3 OH2 6823 10.830 6.664 9.644 0.3038 -0.3585 -0.0954 16750TIP3 H1 6824 10.908 6.694 9.599 1.9750 2.0965 3.9007 16750TIP3 H2 6825 10.818 6.726 9.716 -4.1394 -1.8608 0.8027 16751TIP3 OH2 6826 4.547 3.647 12.074 0.0913 0.2940 0.3919 16751TIP3 H1 6827 4.465 3.683 12.039 0.3659 -0.2206 -0.8330 16751TIP3 H2 6828 4.608 3.720 12.071 0.5838 -0.1456 -1.8670 16752TIP3 OH2 6829 3.301 2.267 3.556 0.1178 -0.4016 -0.0792 16752TIP3 H1 6830 3.360 2.283 3.483 -1.7252 0.0481 -1.5523 16752TIP3 H2 6831 3.345 2.304 3.632 2.1970 -1.0977 -0.8901 16753TIP3 OH2 6832 6.761 11.666 10.101 -0.1878 0.3929 0.5728 16753TIP3 H1 6833 6.784 11.690 10.191 -0.0523 -0.0406 0.6581 16753TIP3 H2 6834 6.786 11.742 10.049 -1.4981 1.1945 1.0616 16754TIP3 OH2 6835 11.481 6.123 11.389 0.1407 -0.1772 -0.7558 16754TIP3 H1 6836 11.564 6.159 11.422 0.2426 1.6754 -2.7974 16754TIP3 H2 6837 11.416 6.150 11.455 0.9194 -0.3822 0.1283 16755TIP3 OH2 6838 4.161 6.253 12.805 -0.3971 -0.4744 -0.1287 16755TIP3 H1 6839 4.161 6.348 12.792 -0.8441 -0.5291 -0.5499 16755TIP3 H2 6840 4.221 6.239 12.878 -0.7045 0.1715 0.2524 16756TIP3 OH2 6841 3.262 5.884 1.672 -0.1938 0.6801 0.7311 16756TIP3 H1 6842 3.304 5.820 1.729 -1.3792 -1.1532 -0.3466 16756TIP3 H2 6843 3.325 5.956 1.666 0.2661 0.6673 3.7430 16757TIP3 OH2 6844 5.710 10.222 10.905 0.0109 0.5679 -0.4434 16757TIP3 H1 6845 5.750 10.161 10.966 -1.5609 -1.3032 -1.2022 16757TIP3 H2 6846 5.641 10.265 10.955 0.2425 0.7654 -0.2881 16758TIP3 OH2 6847 5.265 4.427 12.229 -0.1496 0.2950 -0.2530 16758TIP3 H1 6848 5.190 4.404 12.173 -1.9366 0.4924 1.9111 16758TIP3 H2 6849 5.231 4.496 12.286 1.1349 -0.8336 1.9658 16759TIP3 OH2 6850 8.995 11.497 3.275 -0.1871 -0.4882 -0.5803 16759TIP3 H1 6851 8.927 11.558 3.307 -0.5587 -1.4488 0.5365 16759TIP3 H2 6852 8.946 11.433 3.223 0.0071 -0.6169 -0.6023 16760TIP3 OH2 6853 6.311 7.990 0.812 0.1157 -0.4107 -0.4836 16760TIP3 H1 6854 6.363 7.998 0.892 0.2313 0.1933 -0.6148 16760TIP3 H2 6855 6.291 8.081 0.787 -0.0460 -0.6009 -1.0585 16761TIP3 OH2 6856 4.968 2.469 12.020 -0.2024 0.5298 -0.4286 16761TIP3 H1 6857 4.972 2.433 12.109 2.6277 -0.2021 -0.7647 16761TIP3 H2 6858 5.040 2.427 11.974 0.7470 3.6238 -2.0188 16762TIP3 OH2 6859 8.043 10.672 0.185 0.0142 -0.4164 -0.1500 16762TIP3 H1 6860 8.005 10.717 0.260 -0.9683 -0.0415 -0.8502 16762TIP3 H2 6861 7.980 10.687 0.114 0.5268 -1.4362 -0.8397 16763TIP3 OH2 6862 10.860 11.167 9.215 0.1334 0.0456 -0.2251 16763TIP3 H1 6863 10.884 11.208 9.299 -0.2797 -0.6093 0.2287 16763TIP3 H2 6864 10.767 11.148 9.224 -0.3625 1.6040 -1.5530 16764TIP3 OH2 6865 9.267 4.244 3.851 -0.2271 -0.0143 -0.0258 16764TIP3 H1 6866 9.298 4.262 3.762 -0.9895 1.4534 -0.0270 16764TIP3 H2 6867 9.347 4.224 3.900 0.2571 -0.3656 -0.9309 16765TIP3 OH2 6868 0.129 4.067 10.932 -0.3600 -0.4307 -0.4074 16765TIP3 H1 6869 0.186 4.066 11.009 -0.4578 -0.1332 -0.3262 16765TIP3 H2 6870 0.056 4.124 10.958 -1.1015 -1.4363 -0.2202 16766TIP3 OH2 6871 4.162 5.187 1.395 -0.2020 -0.3002 -0.1941 16766TIP3 H1 6872 4.167 5.169 1.489 -1.5726 -2.9236 -0.5110 16766TIP3 H2 6873 4.079 5.234 1.384 -0.7599 -1.2379 -0.1795 16767TIP3 OH2 6874 1.530 9.044 2.393 -0.8589 -0.1551 0.7121 16767TIP3 H1 6875 1.459 9.000 2.348 0.0794 0.1129 -1.1080 16767TIP3 H2 6876 1.507 9.137 2.389 -0.9535 -0.1593 1.1198 16768TIP3 OH2 6877 3.912 11.003 9.352 -0.3871 -0.0955 -0.0363 16768TIP3 H1 6878 4.000 11.004 9.391 0.1434 -1.4963 -1.0960 16768TIP3 H2 6879 3.858 10.958 9.416 -0.1085 -0.1082 0.1917 16769TIP3 OH2 6880 7.818 6.602 9.831 -0.0491 0.7898 0.0547 16769TIP3 H1 6881 7.763 6.533 9.792 1.0879 0.5662 -1.2177 16769TIP3 H2 6882 7.839 6.569 9.919 -0.3632 -0.0129 -0.1642 16770TIP3 OH2 6883 9.395 1.314 12.981 -0.6721 -0.2456 -0.9628 16770TIP3 H1 6884 9.303 1.312 12.954 -0.5859 2.5894 -1.6764 16770TIP3 H2 6885 9.444 1.316 12.900 -0.0958 0.8921 -0.5948 16771TIP3 OH2 6886 1.158 8.474 12.423 -0.0065 -0.5246 -0.3365 16771TIP3 H1 6887 1.137 8.382 12.405 -0.4327 0.0113 -3.0759 16771TIP3 H2 6888 1.199 8.505 12.342 -1.4093 2.1405 -0.1297 16772TIP3 OH2 6889 3.953 5.693 9.491 -0.4963 0.1051 -0.2548 16772TIP3 H1 6890 3.972 5.773 9.540 -0.5963 0.2060 -0.3824 16772TIP3 H2 6891 4.026 5.634 9.513 0.9693 1.1183 -2.1489 16773TIP3 OH2 6892 4.256 7.094 10.448 0.2127 -0.0356 -0.4485 16773TIP3 H1 6893 4.204 7.063 10.522 -1.1386 0.3527 -1.2038 16773TIP3 H2 6894 4.191 7.116 10.381 1.3307 0.9298 -1.2469 16774TIP3 OH2 6895 3.538 6.344 2.747 -0.4554 0.1072 0.0467 16774TIP3 H1 6896 3.512 6.372 2.835 -1.3909 0.3127 -0.2847 16774TIP3 H2 6897 3.463 6.365 2.692 -0.8343 -2.1787 -0.4002 16775TIP3 OH2 6898 10.644 1.430 8.364 -0.4154 0.3101 -0.1852 16775TIP3 H1 6899 10.725 1.436 8.312 -0.4717 1.2830 -0.1760 16775TIP3 H2 6900 10.642 1.512 8.413 -1.4528 0.3242 -0.2425 16776TIP3 OH2 6901 1.352 10.374 2.698 -0.0718 0.1085 0.2023 16776TIP3 H1 6902 1.338 10.441 2.632 1.9030 -0.0709 -0.4497 16776TIP3 H2 6903 1.433 10.400 2.742 -0.5055 -0.6318 1.4766 16777TIP3 OH2 6904 5.322 2.374 3.766 -0.5473 0.0927 -0.2058 16777TIP3 H1 6905 5.273 2.431 3.707 -2.0258 -0.0398 0.8373 16777TIP3 H2 6906 5.409 2.415 3.772 -1.6602 2.5420 0.8448 16778TIP3 OH2 6907 5.249 9.399 4.064 -0.8433 0.2351 -0.4001 16778TIP3 H1 6908 5.344 9.408 4.057 -0.6978 -0.6561 0.2820 16778TIP3 H2 6909 5.234 9.376 4.155 -1.7122 0.3164 -0.5191 16779TIP3 OH2 6910 10.116 6.024 4.443 0.8186 -0.0560 -0.2849 16779TIP3 H1 6911 10.211 6.016 4.438 0.8898 0.4939 0.1827 16779TIP3 H2 6912 10.101 6.108 4.485 0.1153 0.2417 -1.1038 16780TIP3 OH2 6913 3.923 2.728 2.865 -0.1227 -0.5225 -0.2638 16780TIP3 H1 6914 3.927 2.634 2.847 -0.3732 -0.4302 -0.8069 16780TIP3 H2 6915 3.829 2.749 2.862 -0.2375 -0.5808 1.5561 16781TIP3 OH2 6916 9.579 4.992 12.074 -0.3509 0.0496 0.2287 16781TIP3 H1 6917 9.670 5.012 12.095 -0.1144 -1.5930 0.9169 16781TIP3 H2 6918 9.577 4.993 11.978 0.3580 0.2208 0.2066 16782TIP3 OH2 6919 8.211 5.077 8.566 -0.0271 0.2888 -0.5613 16782TIP3 H1 6920 8.213 5.005 8.502 0.4154 -0.4506 0.2639 16782TIP3 H2 6921 8.130 5.061 8.616 0.0224 0.4249 -0.4387 16783TIP3 OH2 6922 7.816 1.911 10.044 0.0103 -0.3160 -0.9019 16783TIP3 H1 6923 7.807 1.892 10.137 1.3570 0.4038 -0.5961 16783TIP3 H2 6924 7.771 1.996 10.032 0.9044 0.2014 -0.6469 16784TIP3 OH2 6925 2.201 5.840 10.029 0.3356 0.0826 0.1135 16784TIP3 H1 6926 2.218 5.827 9.935 0.9787 -1.1650 0.3761 16784TIP3 H2 6927 2.288 5.856 10.066 0.0527 0.8090 0.4687 16785TIP3 OH2 6928 9.511 3.595 12.943 0.5195 0.5871 -0.3951 16785TIP3 H1 6929 9.593 3.560 12.907 0.0205 -1.7172 0.5395 16785TIP3 H2 6930 9.518 3.584 13.037 -0.5583 1.1024 -0.2293 16786TIP3 OH2 6931 2.437 4.222 0.419 -0.4327 0.1173 0.1035 16786TIP3 H1 6932 2.394 4.164 0.481 -0.9616 0.7487 0.3372 16786TIP3 H2 6933 2.407 4.192 0.333 1.8258 -2.0339 -0.0519 16787TIP3 OH2 6934 0.059 10.725 11.817 0.2673 -0.3546 0.3114 16787TIP3 H1 6935 0.088 10.708 11.907 -0.2582 0.4642 0.6506 16787TIP3 H2 6936 0.140 10.747 11.770 0.4582 -0.0829 0.7582 16788TIP3 OH2 6937 2.888 11.384 10.532 0.1514 -0.4753 0.7499 16788TIP3 H1 6938 2.908 11.374 10.439 0.3734 -0.8791 0.8412 16788TIP3 H2 6939 2.943 11.457 10.561 -1.1130 0.7306 0.1969 16789TIP3 OH2 6940 10.889 6.074 1.176 -0.1188 0.2910 0.4877 16789TIP3 H1 6941 10.829 6.065 1.250 -1.3652 -2.6818 -0.7305 16789TIP3 H2 6942 10.935 5.990 1.171 2.4547 1.6244 -0.1191 16790TIP3 OH2 6943 7.905 4.825 1.965 -0.1064 -0.1298 0.0738 16790TIP3 H1 6944 7.814 4.853 1.968 -0.0732 -0.0382 0.2347 16790TIP3 H2 6945 7.906 4.740 2.008 -0.1017 -0.0930 0.1462 16791TIP3 OH2 6946 11.738 9.045 2.982 0.2031 -0.4278 0.2330 16791TIP3 H1 6947 11.678 8.981 2.944 -1.0031 -0.1906 1.6518 16791TIP3 H2 6948 11.693 9.129 2.974 1.3945 0.1564 -0.8204 16792TIP3 OH2 6949 6.073 6.832 4.662 0.0448 -0.5007 -0.0770 16792TIP3 H1 6950 6.017 6.754 4.656 0.4803 -0.7570 -1.0628 16792TIP3 H2 6951 6.140 6.808 4.726 -1.4945 0.1729 1.8883 16793TIP3 OH2 6952 7.878 10.249 10.846 0.3127 -0.2150 0.0972 16793TIP3 H1 6953 7.917 10.260 10.932 2.1695 -0.4665 -0.6564 16793TIP3 H2 6954 7.943 10.285 10.785 -1.9059 2.0537 -1.0945 16794TIP3 OH2 6955 7.302 2.783 2.095 -0.3672 0.2903 0.6375 16794TIP3 H1 6956 7.238 2.717 2.068 0.9105 -0.2131 -1.3953 16794TIP3 H2 6957 7.387 2.740 2.087 0.3238 1.1627 2.5932 16795TIP3 OH2 6958 3.642 8.391 10.992 0.2801 -0.4417 -0.4041 16795TIP3 H1 6959 3.652 8.296 10.999 -1.1628 -0.5811 0.2157 16795TIP3 H2 6960 3.557 8.403 10.948 -0.2748 0.5529 0.8827 16796TIP3 OH2 6961 6.156 9.658 2.196 0.3991 -0.6090 0.0717 16796TIP3 H1 6962 6.227 9.646 2.133 -0.1587 -0.6445 -0.5620 16796TIP3 H2 6963 6.092 9.590 2.175 0.7539 -1.4299 1.4901 16797TIP3 OH2 6964 11.139 9.408 9.302 -0.4186 0.1365 -0.2104 16797TIP3 H1 6965 11.200 9.376 9.369 -0.4374 -0.1419 -0.3230 16797TIP3 H2 6966 11.084 9.471 9.348 -0.2073 0.2017 -0.0473 16798TIP3 OH2 6967 4.207 9.125 4.403 -0.0893 0.8643 0.1906 16798TIP3 H1 6968 4.130 9.114 4.459 -0.4359 0.7827 -0.2951 16798TIP3 H2 6969 4.282 9.116 4.462 -0.3853 -1.2418 0.3290 16799TIP3 OH2 6970 9.077 7.242 9.258 0.1603 0.3454 -0.3454 16799TIP3 H1 6971 8.981 7.243 9.266 0.2327 -2.2144 3.1549 16799TIP3 H2 6972 9.094 7.184 9.184 -0.9851 0.1562 -0.4868 16800TIP3 OH2 6973 0.516 4.083 9.331 0.3021 -0.4108 -0.4833 16800TIP3 H1 6974 0.429 4.113 9.356 0.5906 -1.1157 1.5384 16800TIP3 H2 6975 0.560 4.162 9.300 -1.7030 -0.4039 -3.8362 16801TIP3 OH2 6976 7.124 2.238 0.101 0.0431 0.5265 0.2071 16801TIP3 H1 6977 7.098 2.229 0.193 1.3788 -1.2781 0.4496 16801TIP3 H2 6978 7.058 2.188 0.053 0.2985 0.0339 0.3612 16802TIP3 OH2 6979 3.175 7.909 3.109 0.1638 0.6767 0.0232 16802TIP3 H1 6980 3.196 7.986 3.057 0.7363 1.4326 1.3487 16802TIP3 H2 6981 3.161 7.840 3.044 -1.2323 2.0707 -1.2368 16803TIP3 OH2 6982 0.570 11.061 0.658 -0.2239 -0.2350 -0.5062 16803TIP3 H1 6983 0.543 10.983 0.706 0.1526 0.6669 1.2564 16803TIP3 H2 6984 0.649 11.034 0.610 -1.1148 -1.3941 -1.3914 16804TIP3 OH2 6985 9.957 9.751 12.461 -0.0125 -0.0121 0.5488 16804TIP3 H1 6986 9.923 9.702 12.536 0.5020 -2.4583 -0.7013 16804TIP3 H2 6987 10.047 9.773 12.486 0.9738 -2.8498 -0.1002 16805TIP3 OH2 6988 6.664 3.808 4.808 0.5994 0.2631 -0.1293 16805TIP3 H1 6989 6.655 3.740 4.741 1.1071 2.2603 -2.3560 16805TIP3 H2 6990 6.601 3.783 4.876 -0.2884 -1.6185 -1.5506 16806TIP3 OH2 6991 9.345 4.517 2.671 0.2587 0.2223 -0.1945 16806TIP3 H1 6992 9.410 4.477 2.613 0.3351 1.4277 -0.9730 16806TIP3 H2 6993 9.262 4.505 2.625 0.2661 0.8395 -0.3687 16807TIP3 OH2 6994 3.348 5.167 11.777 0.1583 -0.5339 0.1101 16807TIP3 H1 6995 3.343 5.073 11.757 -0.5444 0.0493 -2.9458 16807TIP3 H2 6996 3.421 5.199 11.723 1.7784 0.4357 2.6623 16808TIP3 OH2 6997 8.407 -0.018 5.131 0.2663 -0.9594 -0.4685 16808TIP3 H1 6998 8.408 0.065 5.083 1.3966 -0.7327 -0.0626 16808TIP3 H2 6999 8.368 0.004 5.216 0.1805 -0.9366 -0.5133 16809TIP3 OH2 7000 3.290 1.230 8.927 -0.2205 0.7346 -0.9792 16809TIP3 H1 7001 3.352 1.206 8.859 0.9122 -0.7227 0.4718 16809TIP3 H2 7002 3.322 1.313 8.961 0.1059 0.7029 -1.2049 16810TIP3 OH2 7003 10.786 8.437 11.458 0.1008 -0.4159 0.3064 16810TIP3 H1 7004 10.718 8.498 11.486 0.2904 0.3284 -0.7828 16810TIP3 H2 7005 10.847 8.434 11.531 -0.2869 0.1366 0.6634 16811TIP3 OH2 7006 3.860 1.399 12.129 0.9240 0.2084 0.3253 16811TIP3 H1 7007 3.910 1.467 12.084 -0.0305 0.6180 -0.1564 16811TIP3 H2 7008 3.913 1.376 12.204 2.1702 0.1038 -0.5568 16812TIP3 OH2 7009 5.637 11.314 0.350 -0.3668 -0.0668 0.1470 16812TIP3 H1 7010 5.574 11.302 0.279 0.6584 -0.4500 -0.7258 16812TIP3 H2 7011 5.618 11.401 0.384 -1.3669 -0.1777 -0.1013 16813TIP3 OH2 7012 11.438 4.272 2.288 -0.3856 -0.3701 0.4959 16813TIP3 H1 7013 11.489 4.248 2.366 -0.9392 0.8456 1.2626 16813TIP3 H2 7014 11.501 4.317 2.231 -0.1209 -0.7220 0.5083 16814TIP3 OH2 7015 11.249 4.561 4.264 -0.7872 0.1492 -0.3423 16814TIP3 H1 7016 11.310 4.499 4.224 0.0554 2.4249 -2.8601 16814TIP3 H2 7017 11.290 4.585 4.347 0.3256 -0.5023 -0.6861 16815TIP3 OH2 7018 4.926 7.264 9.609 -0.4013 0.0488 0.0937 16815TIP3 H1 7019 4.928 7.293 9.518 -2.3512 2.4281 0.6733 16815TIP3 H2 7020 4.994 7.198 9.615 -0.0778 -0.0641 -3.0265 16816TIP3 OH2 7021 1.320 2.232 3.750 0.1079 0.1408 -0.0102 16816TIP3 H1 7022 1.243 2.222 3.807 0.7597 0.7738 1.0135 16816TIP3 H2 7023 1.361 2.313 3.779 1.2521 -0.2673 -0.4233 16817TIP3 OH2 7024 6.792 7.867 12.356 0.8895 -0.0453 -0.8586 16817TIP3 H1 7025 6.828 7.799 12.299 0.7079 -0.2857 -0.6896 16817TIP3 H2 7026 6.767 7.820 12.436 1.7087 0.3755 -0.3319 16818TIP3 OH2 7027 2.620 8.256 12.324 0.0930 -0.1695 -0.0940 16818TIP3 H1 7028 2.574 8.201 12.388 1.2664 -1.9513 -0.7038 16818TIP3 H2 7029 2.579 8.236 12.240 -2.3645 3.1620 0.0799 16819TIP3 OH2 7030 11.234 0.498 9.657 -0.1689 0.1401 -0.3006 16819TIP3 H1 7031 11.327 0.479 9.649 -0.0452 0.7626 -0.4493 16819TIP3 H2 7032 11.210 0.533 9.571 -0.3621 0.6871 -0.0306 16820TIP3 OH2 7033 6.836 5.263 12.642 0.3120 -0.1783 0.3501 16820TIP3 H1 7034 6.806 5.174 12.623 -1.4891 0.5678 -0.5342 16820TIP3 H2 7035 6.758 5.307 12.675 1.2161 1.0462 0.9025 16821TIP3 OH2 7036 7.884 7.233 1.154 0.0045 0.4582 -0.5826 16821TIP3 H1 7037 7.977 7.222 1.132 0.0984 -2.3906 0.7566 16821TIP3 H2 7038 7.883 7.237 1.250 -1.1978 1.7753 -0.6179 16822TIP3 OH2 7039 2.263 7.668 10.681 0.2460 -0.1595 0.2359 16822TIP3 H1 7040 2.170 7.650 10.695 0.4572 -0.8259 0.8071 16822TIP3 H2 7041 2.288 7.612 10.608 0.3825 -0.5566 0.5864 16823TIP3 OH2 7042 4.941 7.431 8.439 0.0414 0.6744 -0.4079 16823TIP3 H1 7043 4.884 7.468 8.372 2.1987 0.9740 -2.2212 16823TIP3 H2 7044 4.948 7.338 8.417 -0.2615 0.4974 0.2125 16824TIP3 OH2 7045 6.799 9.999 12.491 0.5991 -0.0007 0.2149 16824TIP3 H1 7046 6.751 10.037 12.564 0.9684 3.6060 -1.2243 16824TIP3 H2 7047 6.891 10.014 12.512 0.7407 0.3171 -0.5944 16825TIP3 OH2 7048 3.768 2.728 2.112 -0.9181 -0.1685 0.6777 16825TIP3 H1 7049 3.799 2.754 2.025 -3.3029 2.2475 0.4260 16825TIP3 H2 7050 3.796 2.799 2.169 -2.8544 0.3402 1.0567 16826TIP3 OH2 7051 10.523 6.933 0.303 -0.4713 0.1778 -0.5027 16826TIP3 H1 7052 10.453 6.928 0.369 -0.5967 -0.8553 -0.6903 16826TIP3 H2 7053 10.543 6.842 0.283 2.4911 0.3320 1.1661 16827TIP3 OH2 7054 2.381 8.257 10.260 -0.1999 -0.1090 0.4607 16827TIP3 H1 7055 2.457 8.205 10.233 0.3655 0.8993 0.0491 16827TIP3 H2 7056 2.306 8.211 10.222 0.3330 -0.3429 -0.3494 16828TIP3 OH2 7057 10.110 9.397 0.758 0.0589 0.1702 -0.0381 16828TIP3 H1 7058 10.093 9.304 0.745 1.4993 -0.5333 2.4442 16828TIP3 H2 7059 10.044 9.425 0.822 0.2851 0.5981 0.0109 16829TIP3 OH2 7060 0.304 0.870 11.764 -0.0589 -0.0249 -0.1409 16829TIP3 H1 7061 0.393 0.879 11.797 -0.0997 2.1723 -0.5197 16829TIP3 H2 7062 0.310 0.802 11.697 1.2584 -0.1107 0.0358 16830TIP3 OH2 7063 2.484 7.072 12.303 -0.4863 -0.3737 0.1297 16830TIP3 H1 7064 2.519 7.161 12.300 -0.7013 -0.3178 -1.3078 16830TIP3 H2 7065 2.389 7.084 12.296 -0.6981 -0.6393 1.8965 16831TIP3 OH2 7066 1.264 1.022 3.706 -0.5415 0.1764 -0.6180 16831TIP3 H1 7067 1.272 0.928 3.692 2.7181 0.3379 -0.5543 16831TIP3 H2 7068 1.282 1.035 3.799 -0.9731 0.8950 -0.6177 16832TIP3 OH2 7069 9.363 9.048 0.707 -0.0924 -0.2936 0.3411 16832TIP3 H1 7070 9.414 8.978 0.665 0.3564 -0.8057 1.6678 16832TIP3 H2 7071 9.398 9.129 0.670 1.7040 -0.6286 1.1715 16833TIP3 OH2 7072 11.107 2.170 1.951 0.1098 -0.0135 0.4964 16833TIP3 H1 7073 11.021 2.159 1.991 0.4669 0.3499 1.3888 16833TIP3 H2 7074 11.167 2.127 2.011 0.4491 -1.1810 -0.6443 16834TIP3 OH2 7075 7.079 1.870 12.759 -0.5085 -0.1517 0.3169 16834TIP3 H1 7076 6.994 1.829 12.776 -0.5530 0.5308 1.9398 16834TIP3 H2 7077 7.086 1.872 12.664 -2.6912 0.4729 0.1099 16835TIP3 OH2 7078 2.920 9.211 11.425 -0.2080 0.1064 -0.1109 16835TIP3 H1 7079 2.886 9.287 11.377 0.6248 -1.4841 -3.5597 16835TIP3 H2 7080 2.841 9.161 11.448 -0.7652 1.8710 2.2119 16836TIP3 OH2 7081 0.779 11.601 1.521 0.9079 0.5686 0.6027 16836TIP3 H1 7082 0.700 11.558 1.553 0.6896 -0.8762 -1.6565 16836TIP3 H2 7083 0.761 11.619 1.429 3.1429 0.3464 0.0660 16837TIP3 OH2 7084 6.588 4.467 3.812 0.3006 -0.8030 -0.0838 16837TIP3 H1 7085 6.665 4.447 3.758 0.7248 0.8989 -0.1508 16837TIP3 H2 7086 6.611 4.548 3.858 -1.5935 -0.0482 -0.3895 16838TIP3 OH2 7087 11.534 2.967 12.264 0.1572 -0.1114 0.4729 16838TIP3 H1 7088 11.528 2.949 12.171 -0.3834 1.4315 0.1886 16838TIP3 H2 7089 11.572 3.054 12.270 -0.4695 0.1068 1.6795 16839TIP3 OH2 7090 6.989 2.935 11.073 0.6235 0.2272 -0.0173 16839TIP3 H1 7091 7.000 2.934 11.168 1.0148 -0.5227 -0.0642 16839TIP3 H2 7092 6.894 2.927 11.060 0.5698 0.2965 0.3045 16840TIP3 OH2 7093 2.337 8.117 8.442 0.0053 0.3433 -0.0708 16840TIP3 H1 7094 2.296 8.031 8.447 -0.3871 0.5271 -0.0886 16840TIP3 H2 7095 2.372 8.132 8.530 1.2114 -0.3830 -0.4008 16841TIP3 OH2 7096 6.498 9.289 8.547 0.2270 0.0440 0.5113 16841TIP3 H1 7097 6.556 9.316 8.618 1.8922 -0.7891 -0.4619 16841TIP3 H2 7098 6.531 9.338 8.471 -0.4960 -0.2870 -0.0204 16842TIP3 OH2 7099 8.848 1.667 12.157 -0.2349 -0.4860 -0.1080 16842TIP3 H1 7100 8.914 1.689 12.222 -1.6053 0.1895 1.1008 16842TIP3 H2 7101 8.874 1.716 12.079 -0.0189 0.7918 0.7461 16843TIP3 OH2 7102 10.236 0.114 2.550 0.2168 -0.0869 0.2865 16843TIP3 H1 7103 10.301 0.050 2.580 0.4679 -0.2904 -0.6734 16843TIP3 H2 7104 10.284 0.174 2.494 -0.7469 -1.4545 -2.1845 16844TIP3 OH2 7105 3.082 5.985 11.468 -0.2846 -0.4558 0.2971 16844TIP3 H1 7106 3.031 6.049 11.518 -0.9409 -0.8795 0.1824 16844TIP3 H2 7107 3.022 5.911 11.455 -0.2881 -0.1933 -1.4593 16845TIP3 OH2 7108 3.849 2.063 11.593 -0.3338 0.6080 0.0386 16845TIP3 H1 7109 3.784 2.053 11.524 -0.4333 0.3638 0.1621 16845TIP3 H2 7110 3.823 2.142 11.640 -0.0228 1.0077 -0.4555 16846TIP3 OH2 7111 1.175 6.054 1.000 0.0060 0.4687 0.0862 16846TIP3 H1 7112 1.140 6.033 1.087 -1.3182 2.4884 0.1077 16846TIP3 H2 7113 1.237 6.125 1.016 -0.8116 1.3827 -0.6547 16847TIP3 OH2 7114 11.561 6.102 12.545 0.1141 0.0703 0.1140 16847TIP3 H1 7115 11.480 6.068 12.583 1.7753 -2.6193 1.5432 16847TIP3 H2 7116 11.629 6.041 12.573 2.5677 1.7484 -1.6804 16848TIP3 OH2 7117 4.372 7.040 0.752 -0.8299 -0.4750 -0.2464 16848TIP3 H1 7118 4.364 7.059 0.845 -0.7956 -0.8351 -0.1704 16848TIP3 H2 7119 4.360 6.945 0.745 0.6410 -0.6737 -0.4241 16849TIP3 OH2 7120 0.562 6.907 8.299 0.6090 -0.0611 -0.3373 16849TIP3 H1 7121 0.515 6.916 8.217 1.2823 -0.0494 -0.7326 16849TIP3 H2 7122 0.509 6.954 8.363 0.9765 1.5096 -1.1311 16850TIP3 OH2 7123 9.010 6.474 9.519 0.1596 0.2076 -0.2347 16850TIP3 H1 7124 9.100 6.492 9.546 0.0117 1.9237 -0.7610 16850TIP3 H2 7125 8.974 6.421 9.591 0.8299 1.6856 1.2556 16851TIP3 OH2 7126 10.639 9.799 10.243 0.2995 -0.5471 0.5144 16851TIP3 H1 7127 10.563 9.750 10.274 -0.2961 0.1619 0.1969 16851TIP3 H2 7128 10.673 9.746 10.171 0.6048 -1.2784 1.1778 16852TIP3 OH2 7129 7.117 3.741 9.786 -0.1784 0.5310 0.0789 16852TIP3 H1 7130 7.169 3.775 9.859 0.1146 0.0482 0.0963 16852TIP3 H2 7131 7.094 3.652 9.812 -0.2901 0.4432 -0.3085 16853TIP3 OH2 7132 6.478 10.123 2.335 -0.4031 -0.3295 -0.0446 16853TIP3 H1 7133 6.480 10.159 2.247 -1.5254 0.1194 0.0992 16853TIP3 H2 7134 6.411 10.054 2.332 -0.0189 -0.7284 0.3099 16854TIP3 OH2 7135 11.082 9.712 3.419 -0.1358 0.2021 -0.1511 16854TIP3 H1 7136 11.074 9.780 3.351 -0.4380 0.5433 0.2211 16854TIP3 H2 7137 11.088 9.760 3.501 -1.5929 -0.2329 0.2378 16855TIP3 OH2 7138 10.370 8.772 5.321 -0.1236 0.4210 -0.3200 16855TIP3 H1 7139 10.412 8.752 5.237 -0.3698 -0.8474 -0.1594 16855TIP3 H2 7140 10.277 8.760 5.304 -0.1690 0.1142 0.1459 16856TIP3 OH2 7141 10.535 7.690 2.632 0.2311 0.2251 -0.2567 16856TIP3 H1 7142 10.557 7.668 2.723 -0.8909 -1.4031 -0.3274 16856TIP3 H2 7143 10.617 7.719 2.593 1.0620 -0.5549 0.8575 16857TIP3 OH2 7144 1.881 3.711 10.034 -0.2687 -0.5121 0.3756 16857TIP3 H1 7145 1.913 3.684 9.949 2.0200 -0.5491 1.1892 16857TIP3 H2 7146 1.939 3.782 10.062 0.3690 -1.8420 2.7379 16858TIP3 OH2 7147 6.220 11.376 11.287 -0.0925 0.2521 0.2767 16858TIP3 H1 7148 6.191 11.301 11.235 -0.7663 1.7512 -1.6947 16858TIP3 H2 7149 6.302 11.403 11.246 1.1601 -0.4829 2.1718 16859TIP3 OH2 7150 8.482 10.803 1.392 0.0388 -0.0869 -0.3657 16859TIP3 H1 7151 8.508 10.718 1.356 1.5693 0.3150 -0.2929 16859TIP3 H2 7152 8.505 10.798 1.485 1.1890 0.7534 -0.5726 16860TIP3 OH2 7153 10.395 8.583 3.919 -0.2991 -0.1973 -0.1716 16860TIP3 H1 7154 10.408 8.632 3.838 -1.2457 -1.2576 -0.9987 16860TIP3 H2 7155 10.426 8.495 3.899 0.1993 -0.2771 0.8836 16861TIP3 OH2 7156 11.395 7.127 8.894 -0.1342 0.4821 0.0765 16861TIP3 H1 7157 11.340 7.064 8.848 2.3262 -1.1584 -0.8083 16861TIP3 H2 7158 11.369 7.118 8.986 -0.4090 -1.2289 -0.1374 16862TIP3 OH2 7159 1.513 7.953 12.449 0.3102 0.3418 -0.2605 16862TIP3 H1 7160 1.432 7.902 12.442 1.3222 -1.5465 0.8456 16862TIP3 H2 7161 1.579 7.888 12.473 1.6583 2.2325 1.4504 16863TIP3 OH2 7162 8.923 5.793 3.189 -0.5017 0.1445 -0.0140 16863TIP3 H1 7163 9.019 5.795 3.182 -0.4947 -1.3326 -0.6047 16863TIP3 H2 7164 8.906 5.776 3.281 -0.2833 2.7833 0.6051 16864TIP3 OH2 7165 10.616 8.734 11.348 0.3196 1.0453 0.4556 16864TIP3 H1 7166 10.562 8.655 11.338 1.5166 0.1489 0.8666 16864TIP3 H2 7167 10.638 8.759 11.258 0.8798 0.2190 0.3534 16865TIP3 OH2 7168 2.404 10.542 2.217 0.0484 -0.1427 -0.4245 16865TIP3 H1 7169 2.398 10.453 2.181 0.1276 -0.0535 -0.6584 16865TIP3 H2 7170 2.429 10.529 2.309 0.3732 -0.3528 -0.5382 16866TIP3 OH2 7171 6.995 11.218 1.049 -0.2753 0.3963 0.0957 16866TIP3 H1 7172 6.931 11.266 0.998 0.0505 1.6096 0.8022 16866TIP3 H2 7173 7.063 11.194 0.986 -0.2677 1.1667 -0.1941 16867TIP3 OH2 7174 6.811 10.078 2.542 -0.3473 0.1918 0.9050 16867TIP3 H1 7175 6.825 10.166 2.577 -0.7859 1.7057 -2.3660 16867TIP3 H2 7176 6.895 10.055 2.501 -0.2381 -0.9482 1.7310 16868TIP3 OH2 7177 11.753 1.893 2.672 -0.0458 0.1665 -0.1361 16868TIP3 H1 7178 11.773 1.906 2.765 0.3475 1.6117 -0.3938 16868TIP3 H2 7179 11.824 1.838 2.639 0.8437 1.1831 0.0331 16869TIP3 OH2 7180 9.059 3.211 11.612 -0.0665 -0.0113 -0.4378 16869TIP3 H1 7181 9.152 3.197 11.595 -0.3196 -0.6832 -1.3019 16869TIP3 H2 7182 9.044 3.170 11.697 0.0051 -1.7899 -1.2346 16870TIP3 OH2 7183 4.750 2.629 8.861 0.3327 0.3866 -0.1502 16870TIP3 H1 7184 4.743 2.543 8.820 -1.9867 0.5879 -0.3196 16870TIP3 H2 7185 4.807 2.679 8.803 -0.1848 -0.3547 -1.3462 16871TIP3 OH2 7186 2.332 10.988 3.704 -0.9958 0.4888 0.2173 16871TIP3 H1 7187 2.425 10.984 3.726 -0.9300 1.7568 0.2408 16871TIP3 H2 7188 2.330 10.978 3.609 -0.9027 -0.2141 0.2806 16872TIP3 OH2 7189 10.348 9.074 10.989 0.2523 0.2379 -0.3526 16872TIP3 H1 7190 10.360 8.983 11.017 1.1324 0.1763 -0.8762 16872TIP3 H2 7191 10.342 9.124 11.070 -3.4317 -0.5892 0.0508 16873TIP3 OH2 7192 4.900 6.947 1.554 -0.4769 -0.3422 -0.4594 16873TIP3 H1 7193 4.970 6.901 1.600 0.0502 0.5859 -0.3101 16873TIP3 H2 7194 4.843 6.980 1.624 -1.7735 -2.1040 -0.5972 16874TIP3 OH2 7195 6.549 10.198 3.764 -0.3067 -0.3849 -0.3388 16874TIP3 H1 7196 6.569 10.238 3.848 -1.9569 -0.7761 0.2746 16874TIP3 H2 7197 6.633 10.197 3.717 -0.1445 3.8156 -0.4662 16875TIP3 OH2 7198 10.553 10.589 13.017 0.0489 0.0600 0.7285 16875TIP3 H1 7199 10.595 10.506 12.999 0.5065 0.5298 -0.4292 16875TIP3 H2 7200 10.472 10.587 12.967 0.0423 0.2981 0.7283 16876TIP3 OH2 7201 3.646 8.446 3.068 -0.3209 0.2386 -0.1670 16876TIP3 H1 7202 3.596 8.386 3.013 -0.3291 -0.7661 0.8939 16876TIP3 H2 7203 3.737 8.415 3.061 0.0380 1.4821 -1.3486 16877TIP3 OH2 7204 9.822 7.416 3.861 -0.2067 0.0155 0.8754 16877TIP3 H1 7205 9.802 7.498 3.906 1.3145 -0.1976 2.0033 16877TIP3 H2 7206 9.888 7.374 3.915 1.3124 -0.5292 -1.2750 16878TIP3 OH2 7207 4.749 8.833 11.050 0.4121 0.1540 -0.2260 16878TIP3 H1 7208 4.656 8.852 11.052 0.2923 -0.4178 0.0293 16878TIP3 H2 7209 4.777 8.855 10.961 -0.6908 -2.8132 -1.4380 16879TIP3 OH2 7210 3.515 -0.012 11.418 0.0102 0.3310 -0.0281 16879TIP3 H1 7211 3.448 0.030 11.473 -1.9285 0.6565 -2.4793 16879TIP3 H2 7212 3.493 0.014 11.329 0.2102 -3.8206 -1.5130 16880TIP3 OH2 7213 10.523 7.888 1.196 0.1389 0.0199 -0.6718 16880TIP3 H1 7214 10.485 7.971 1.226 -1.8416 -1.8285 2.3976 16880TIP3 H2 7215 10.450 7.842 1.154 0.3721 -1.4096 0.4400 16881TIP3 OH2 7216 2.839 6.151 10.939 0.4878 -0.4646 -0.5992 16881TIP3 H1 7217 2.918 6.199 10.912 -0.8989 1.2248 -1.8962 16881TIP3 H2 7218 2.868 6.099 11.014 2.4981 1.2212 -0.0839 16882TIP3 OH2 7219 5.222 7.321 2.254 0.1852 0.5629 -0.1136 16882TIP3 H1 7220 5.281 7.351 2.184 -1.2600 2.9259 -0.4443 16882TIP3 H2 7221 5.134 7.332 2.217 -0.5444 -0.7481 1.1498 16883TIP3 OH2 7222 7.293 9.944 3.279 0.7196 1.0381 0.1091 16883TIP3 H1 7223 7.287 10.038 3.265 -0.3656 1.2311 1.6857 16883TIP3 H2 7224 7.235 9.926 3.353 0.8517 -0.8836 -0.1936 16884TIP3 OH2 7225 4.033 3.922 0.953 -0.0147 -0.1453 -0.1803 16884TIP3 H1 7226 3.982 3.993 0.993 -1.5470 -1.1129 -0.3191 16884TIP3 H2 7227 4.019 3.933 0.859 -1.5463 -1.4926 -0.1509 16885TIP3 OH2 7228 1.290 3.893 12.249 -0.0425 0.6166 -0.2584 16885TIP3 H1 7229 1.351 3.830 12.289 -0.7480 -2.3282 -3.3777 16885TIP3 H2 7230 1.346 3.965 12.221 1.2851 0.0772 0.8527 16886TIP3 OH2 7231 10.313 5.789 3.549 -0.0004 0.3840 0.0684 16886TIP3 H1 7232 10.370 5.808 3.474 -0.5489 0.9231 -0.2267 16886TIP3 H2 7233 10.370 5.747 3.613 -0.0578 -2.8103 -1.7307 16887TIP3 OH2 7234 1.325 2.794 12.942 0.2169 -0.0298 0.5156 16887TIP3 H1 7235 1.340 2.863 12.877 -2.0385 0.3497 0.3347 16887TIP3 H2 7236 1.269 2.731 12.898 0.1427 -0.6907 1.5280 16888TIP3 OH2 7237 0.480 2.950 2.710 0.2400 0.3730 0.6740 16888TIP3 H1 7238 0.545 2.902 2.761 0.3451 0.9126 1.0621 16888TIP3 H2 7239 0.408 2.965 2.771 -0.5682 -0.8248 0.0534 16889TIP3 OH2 7240 0.391 0.227 4.556 0.2100 -0.4629 0.4275 16889TIP3 H1 7241 0.456 0.261 4.494 -1.7052 2.4408 -0.2042 16889TIP3 H2 7242 0.406 0.133 4.558 1.7417 -0.4140 -2.8370 16890TIP3 OH2 7243 6.503 0.500 12.255 -0.2119 -0.0461 0.4724 16890TIP3 H1 7244 6.580 0.448 12.276 -0.0703 -0.7870 -1.6520 16890TIP3 H2 7245 6.447 0.442 12.203 0.8922 2.3328 -3.9023 16891TIP3 OH2 7246 2.053 4.567 1.988 0.1508 0.3023 0.1683 16891TIP3 H1 7247 2.058 4.537 2.079 -0.0788 -1.2707 -0.3149 16891TIP3 H2 7248 2.143 4.587 1.964 0.0409 2.4180 1.2447 16892TIP3 OH2 7249 0.745 7.252 9.084 0.2189 -0.5149 -0.0809 16892TIP3 H1 7250 0.673 7.316 9.082 1.1367 0.5500 -1.0481 16892TIP3 H2 7251 0.786 7.261 8.998 0.2501 -2.5986 -0.3174 16893TIP3 OH2 7252 9.547 8.691 1.513 -0.2198 -0.0127 -0.0183 16893TIP3 H1 7253 9.640 8.673 1.497 0.1294 2.2027 -0.9608 16893TIP3 H2 7254 9.547 8.778 1.554 -1.8993 0.1063 -0.2068 16894TIP3 OH2 7255 2.273 3.468 8.708 -0.5404 0.8228 -0.4044 16894TIP3 H1 7256 2.263 3.474 8.803 0.1946 0.2449 -0.2796 16894TIP3 H2 7257 2.318 3.384 8.694 0.2888 1.3723 -1.1743 16895TIP3 OH2 7258 11.050 0.992 3.810 0.1167 0.7462 -0.3258 16895TIP3 H1 7259 11.062 0.965 3.901 1.0388 -0.9018 -0.8913 16895TIP3 H2 7260 10.966 0.954 3.784 0.0060 0.9459 -0.2652 16896TIP3 OH2 7261 3.128 10.421 2.606 -0.2770 0.3357 -0.6215 16896TIP3 H1 7262 3.128 10.429 2.511 2.1134 0.7517 -0.6258 16896TIP3 H2 7263 3.210 10.378 2.628 -0.9368 -0.0983 1.2627 16897TIP3 OH2 7264 10.509 8.132 12.314 0.4332 -0.2379 -0.6234 16897TIP3 H1 7265 10.489 8.137 12.221 0.6563 -0.3382 -0.6760 16897TIP3 H2 7266 10.498 8.040 12.336 -0.1061 -0.1389 -0.4411 16898TIP3 OH2 7267 10.750 8.865 11.155 0.2009 0.7325 0.6398 16898TIP3 H1 7268 10.816 8.796 11.146 -1.2131 -0.6155 -0.0190 16898TIP3 H2 7269 10.797 8.946 11.138 1.7162 -0.1609 0.3966 16899TIP3 OH2 7270 4.478 7.120 11.096 -0.6058 -0.1256 -1.1423 16899TIP3 H1 7271 4.469 7.114 11.001 0.6689 1.7818 -1.4387 16899TIP3 H2 7272 4.559 7.170 11.109 0.2925 -1.9850 0.9902 16900TIP3 OH2 7273 11.605 9.773 4.381 0.2387 -0.2421 -0.2281 16900TIP3 H1 7274 11.644 9.784 4.294 -1.7746 0.5742 -1.1062 16900TIP3 H2 7275 11.656 9.830 4.438 1.2512 -0.3728 -0.9767 16901TIP3 OH2 7276 2.171 10.728 12.005 0.1793 0.5080 0.0693 16901TIP3 H1 7277 2.101 10.665 12.019 1.2554 -0.9476 -0.7461 16901TIP3 H2 7278 2.204 10.709 11.917 2.2746 0.4086 0.8084 16902TIP3 OH2 7279 2.171 8.509 11.318 0.5835 -0.9130 -0.0202 16902TIP3 H1 7280 2.180 8.448 11.245 0.4160 -1.0510 0.0744 16902TIP3 H2 7281 2.122 8.583 11.282 0.7986 -0.8277 -0.1385 16903TIP3 OH2 7282 6.724 1.619 2.172 -0.0144 0.2694 0.3906 16903TIP3 H1 7283 6.694 1.539 2.216 0.4990 -0.7137 -0.9621 16903TIP3 H2 7284 6.646 1.655 2.131 -0.2480 0.4744 1.0054 16904TIP3 OH2 7285 11.672 5.602 2.368 0.3336 0.0129 -0.0262 16904TIP3 H1 7286 11.707 5.612 2.279 0.0367 -1.9019 -0.4089 16904TIP3 H2 7287 11.736 5.644 2.424 0.0941 2.0631 -1.1970 16905TIP3 OH2 7288 1.185 1.953 8.297 0.1863 -0.3415 -0.4823 16905TIP3 H1 7289 1.100 1.992 8.317 0.5785 0.3250 -0.1043 16905TIP3 H2 7290 1.207 1.986 8.210 1.0634 1.2772 0.3077 16906TIP3 OH2 7291 10.676 7.432 12.970 -0.0823 -0.4482 -0.6226 16906TIP3 H1 7292 10.662 7.360 12.909 -0.3476 -0.8816 -0.0658 16906TIP3 H2 7293 10.672 7.511 12.916 -3.0542 -0.6028 -0.8363 16907TIP3 OH2 7294 8.200 0.528 1.021 0.1760 -0.7067 -0.5657 16907TIP3 H1 7295 8.130 0.474 0.983 0.1400 -0.8087 -0.3528 16907TIP3 H2 7296 8.157 0.611 1.041 -0.1437 -1.1262 0.5481 16908TIP3 OH2 7297 7.190 1.057 1.517 -0.2645 -0.3534 0.4029 16908TIP3 H1 7298 7.156 1.146 1.516 -0.5914 -0.2085 -4.7143 16908TIP3 H2 7299 7.113 1.001 1.517 -0.1165 -0.5675 1.1590 16909TIP3 OH2 7300 8.608 11.265 11.752 -1.7129 -0.2898 0.4134 16909TIP3 H1 7301 8.671 11.194 11.743 -2.9724 -1.3585 -0.3796 16909TIP3 H2 7302 8.659 11.345 11.736 0.0768 -0.8305 2.8897 16910TIP3 OH2 7303 4.647 3.239 3.534 -0.4803 0.2771 0.1237 16910TIP3 H1 7304 4.642 3.145 3.518 0.0382 0.2746 -0.0420 16910TIP3 H2 7305 4.673 3.276 3.449 0.6565 0.4312 0.5194 16911TIP3 OH2 7306 9.959 5.008 10.676 -0.0712 0.3594 -0.1602 16911TIP3 H1 7307 9.980 4.919 10.647 0.2436 -1.1941 4.0910 16911TIP3 H2 7308 9.864 5.015 10.669 0.0140 0.2022 -1.6898 16912TIP3 OH2 7309 4.898 7.233 12.720 -0.4766 -0.3162 0.5662 16912TIP3 H1 7310 4.975 7.215 12.775 -1.2703 1.0450 2.1988 16912TIP3 H2 7311 4.926 7.303 12.662 -0.3625 -0.0870 0.8961 16913TIP3 OH2 7312 0.912 4.562 3.391 -0.4645 0.2531 -0.1297 16913TIP3 H1 7313 0.981 4.584 3.454 -0.0932 -0.8895 -0.1121 16913TIP3 H2 7314 0.956 4.559 3.307 -0.3381 -1.0884 -0.0393 16914TIP3 OH2 7315 3.563 4.324 12.749 -0.3155 0.1634 -0.6272 16914TIP3 H1 7316 3.616 4.294 12.675 0.7539 0.8615 -0.1824 16914TIP3 H2 7317 3.623 4.378 12.800 -0.3718 -1.9161 1.8535 16915TIP3 OH2 7318 10.615 10.878 2.112 -0.1079 0.1436 0.0087 16915TIP3 H1 7319 10.575 10.839 2.190 0.6814 1.2911 1.0325 16915TIP3 H2 7320 10.643 10.803 2.059 -0.4478 -0.6670 0.9528 16916TIP3 OH2 7321 8.909 10.198 2.404 0.0077 0.0605 0.0723 16916TIP3 H1 7322 8.952 10.119 2.371 -2.5957 -0.2034 -3.2188 16916TIP3 H2 7323 8.980 10.259 2.423 1.9283 -1.1177 -2.7528 16917TIP3 OH2 7324 2.209 11.629 8.225 -0.6676 0.2751 0.3213 16917TIP3 H1 7325 2.302 11.629 8.244 -0.2851 -2.4879 -1.0303 16917TIP3 H2 7326 2.191 11.717 8.192 2.4117 -0.1402 -3.1323 16918TIP3 OH2 7327 6.267 2.578 2.497 -0.4935 -0.3401 -0.7867 16918TIP3 H1 7328 6.328 2.650 2.510 -1.3039 0.4854 -1.4816 16918TIP3 H2 7329 6.223 2.568 2.582 -1.3047 0.8589 -1.0517 16919TIP3 OH2 7330 8.645 1.988 12.337 -0.9806 0.3456 0.0216 16919TIP3 H1 7331 8.581 1.986 12.408 1.0072 0.8828 1.9362 16919TIP3 H2 7332 8.627 2.070 12.291 -3.6579 -0.9904 -1.5696 16920TIP3 OH2 7333 9.823 7.691 8.884 0.0838 -0.1036 0.3252 16920TIP3 H1 7334 9.852 7.769 8.931 1.2757 -0.4072 0.1150 16920TIP3 H2 7335 9.865 7.698 8.798 -3.1435 1.1771 -1.3094 16921TIP3 OH2 7336 3.212 9.525 0.878 -0.4399 -0.2243 -0.4216 16921TIP3 H1 7337 3.292 9.473 0.872 -0.6876 -0.6386 -0.1973 16921TIP3 H2 7338 3.155 9.489 0.810 -1.4802 -1.8089 1.1845 16922TIP3 OH2 7339 4.427 11.867 3.150 0.2073 0.6214 -0.5506 16922TIP3 H1 7340 4.341 11.843 3.115 0.7271 -2.5024 0.0655 16922TIP3 H2 7341 4.410 11.888 3.242 0.0983 -0.0872 -0.4054 16923TIP3 OH2 7342 6.354 1.079 4.533 -0.2800 0.3379 0.6620 16923TIP3 H1 7343 6.346 1.005 4.593 0.0784 -0.5201 -0.3304 16923TIP3 H2 7344 6.284 1.138 4.559 0.1505 0.2116 2.2271 16924TIP3 OH2 7345 0.696 1.707 11.723 -0.4820 -0.0316 0.1701 16924TIP3 H1 7346 0.723 1.782 11.776 1.5722 -0.7876 0.2854 16924TIP3 H2 7347 0.755 1.636 11.750 -0.8175 -1.0481 -1.6001 16925TIP3 OH2 7348 0.798 3.721 0.270 0.0143 0.5390 -0.1393 16925TIP3 H1 7349 0.715 3.683 0.300 0.9264 -1.1542 0.3758 16925TIP3 H2 7350 0.786 3.736 0.177 0.0263 -2.4495 -0.7303 16926TIP3 OH2 7351 10.833 6.508 0.409 -0.3655 -0.2113 0.6252 16926TIP3 H1 7352 10.770 6.555 0.464 -0.2057 -1.3627 1.8649 16926TIP3 H2 7353 10.803 6.417 0.412 -1.1201 -0.1457 -2.3301 16927TIP3 OH2 7354 3.363 1.492 12.418 0.4043 -0.2266 0.2265 16927TIP3 H1 7355 3.424 1.442 12.364 1.3188 -0.2968 1.2949 16927TIP3 H2 7356 3.327 1.429 12.480 1.1217 0.3024 1.2005 16928TIP3 OH2 7357 1.586 6.837 2.516 -0.2663 0.1286 -0.8480 16928TIP3 H1 7358 1.541 6.919 2.536 1.7332 0.6559 2.1347 16928TIP3 H2 7359 1.557 6.776 2.584 1.5879 -0.2333 -0.3101 16929TIP3 OH2 7360 1.833 5.093 8.023 -0.0471 0.0819 0.2159 16929TIP3 H1 7361 1.827 5.159 7.955 -1.4810 -0.4314 -0.1842 16929TIP3 H2 7362 1.911 5.043 8.002 -1.3578 -1.1458 -2.0816 16930TIP3 OH2 7363 2.627 7.217 4.135 0.1493 0.3367 -0.1009 16930TIP3 H1 7364 2.634 7.283 4.205 0.9469 1.2158 -0.9659 16930TIP3 H2 7365 2.679 7.143 4.167 2.6700 1.6878 -0.7469 16931TIP3 OH2 7366 7.009 0.550 2.319 0.3076 0.1245 -0.3985 16931TIP3 H1 7367 6.996 0.489 2.246 1.1891 -0.4134 -0.1218 16931TIP3 H2 7368 7.057 0.624 2.280 1.4242 -0.4888 -0.2368 16932TIP3 OH2 7369 1.437 1.504 12.508 1.0258 0.4803 -0.2207 16932TIP3 H1 7370 1.341 1.509 12.510 0.9555 -0.7719 1.2574 16932TIP3 H2 7371 1.460 1.452 12.585 2.7623 -1.2980 -1.8473 16933TIP3 OH2 7372 6.286 8.505 4.031 -0.1084 -0.2191 0.2752 16933TIP3 H1 7373 6.269 8.591 3.992 -1.9346 -0.6128 0.1101 16933TIP3 H2 7374 6.375 8.512 4.065 0.4939 1.0923 -1.4179 16934TIP3 OH2 7375 9.046 10.948 12.734 -0.3476 -0.3152 -0.5452 16934TIP3 H1 7376 9.121 10.951 12.794 -0.0105 -0.7204 -0.9473 16934TIP3 H2 7377 9.073 10.999 12.658 -2.0121 3.2162 0.9932 16935TIP3 OH2 7378 7.812 0.188 10.048 0.2897 0.3825 0.8092 16935TIP3 H1 7379 7.747 0.120 10.065 -0.8857 1.4156 0.5930 16935TIP3 H2 7380 7.773 0.268 10.084 0.2461 1.5391 -1.6202 16936TIP3 OH2 7381 2.376 8.988 10.456 0.1816 -0.2786 -0.0763 16936TIP3 H1 7382 2.393 8.898 10.430 -0.6126 -1.0579 1.9241 16936TIP3 H2 7383 2.433 9.002 10.532 -0.0655 0.7476 -0.0637 16937TIP3 OH2 7384 5.467 10.131 1.723 -0.0506 0.3007 -0.3124 16937TIP3 H1 7385 5.474 10.225 1.741 -1.3831 0.3527 0.0790 16937TIP3 H2 7386 5.396 10.124 1.658 2.1409 -0.2074 -2.8397 16938TIP3 OH2 7387 3.814 0.332 10.648 0.8958 -0.2804 0.1928 16938TIP3 H1 7388 3.874 0.386 10.699 0.4463 2.2011 -1.7134 16938TIP3 H2 7389 3.758 0.394 10.603 -1.8089 -2.4639 0.2839 16939TIP3 OH2 7390 7.351 0.625 2.661 0.0498 0.0839 -0.5853 16939TIP3 H1 7391 7.425 0.566 2.646 0.2045 -0.2174 1.1170 16939TIP3 H2 7392 7.326 0.655 2.574 0.5739 -1.7555 -1.4229 16940TIP3 OH2 7393 1.595 5.840 12.683 -0.4496 -0.6338 0.0349 16940TIP3 H1 7394 1.571 5.864 12.594 -1.4768 -0.2584 0.3950 16940TIP3 H2 7395 1.514 5.807 12.722 0.0044 -0.8922 0.8016 16941TIP3 OH2 7396 5.931 1.135 12.217 0.1421 -0.5664 0.5615 16941TIP3 H1 7397 5.943 1.122 12.123 -0.5686 -2.3908 0.6868 16941TIP3 H2 7398 6.007 1.094 12.257 -0.6627 -1.8583 0.8439 16942TIP3 OH2 7399 7.944 10.441 12.889 0.0083 -0.0792 -0.0594 16942TIP3 H1 7400 7.903 10.359 12.918 0.4530 -0.3190 -0.1092 16942TIP3 H2 7401 8.038 10.424 12.894 0.1406 0.9495 1.4292 16943TIP3 OH2 7402 0.237 3.627 3.397 -0.5639 0.0194 -0.0040 16943TIP3 H1 7403 0.205 3.712 3.428 -0.3293 0.1216 -0.0416 16943TIP3 H2 7404 0.225 3.629 3.303 -1.1394 -0.2344 0.0563 16944TIP3 OH2 7405 8.703 6.951 12.553 -0.4892 -0.0408 -0.0580 16944TIP3 H1 7406 8.670 6.863 12.567 -1.4693 0.3100 -0.0701 16944TIP3 H2 7407 8.774 6.960 12.616 -1.5452 -0.2324 1.2108 16945TIP3 OH2 7408 4.849 1.380 1.764 0.5302 0.1064 -0.4238 16945TIP3 H1 7409 4.860 1.292 1.729 2.7217 0.2241 -0.1780 16945TIP3 H2 7410 4.854 1.438 1.688 0.6076 0.1103 -0.4154 16946TIP3 OH2 7411 0.870 1.010 4.228 0.0795 0.0150 0.4597 16946TIP3 H1 7412 0.848 1.031 4.318 0.3992 -0.3121 0.6167 16946TIP3 H2 7413 0.880 0.915 4.227 2.7436 0.2073 0.6897 16947TIP3 OH2 7414 10.031 1.155 1.621 0.2536 -0.0645 -0.1209 16947TIP3 H1 7415 10.119 1.127 1.596 0.9021 1.2376 0.6076 16947TIP3 H2 7416 10.028 1.140 1.716 -0.1694 0.2653 -0.0800 16948TIP3 OH2 7417 1.987 6.422 10.770 -0.5170 0.0079 0.7925 16948TIP3 H1 7418 1.909 6.422 10.715 -0.2372 0.3599 0.3834 16948TIP3 H2 7419 1.956 6.450 10.856 -0.7126 0.9587 0.4254 16949TIP3 OH2 7420 11.546 3.339 11.402 0.2179 -0.4514 -0.3488 16949TIP3 H1 7421 11.585 3.362 11.318 -1.6181 0.2661 -1.0717 16949TIP3 H2 7422 11.521 3.423 11.440 0.9728 -0.7720 0.9226 16950TIP3 OH2 7423 6.315 7.256 10.317 0.0074 0.0276 0.5555 16950TIP3 H1 7424 6.344 7.172 10.353 0.0751 -0.1080 0.1829 16950TIP3 H2 7425 6.396 7.306 10.306 0.1342 -0.4118 -0.6415 16951TIP3 OH2 7426 3.501 8.542 11.253 -0.3657 -0.1675 -0.5152 16951TIP3 H1 7427 3.553 8.608 11.298 0.7221 -2.2286 1.4855 16951TIP3 H2 7428 3.564 8.491 11.203 -0.7277 -1.3939 0.2308 16952TIP3 OH2 7429 2.496 10.656 2.881 -0.6087 -0.4548 -0.3078 16952TIP3 H1 7430 2.427 10.683 2.942 -1.6683 -1.2063 -1.1458 16952TIP3 H2 7431 2.450 10.637 2.799 0.5728 -1.1036 -0.8458 16953TIP3 OH2 7432 0.952 10.324 11.485 0.1774 -0.1678 0.2118 16953TIP3 H1 7433 1.037 10.283 11.503 0.5280 0.3726 -0.1995 16953TIP3 H2 7434 0.891 10.250 11.479 0.1361 -0.4526 2.9050 16954TIP3 OH2 7435 9.688 2.660 0.081 0.0395 -0.6069 -0.8933 16954TIP3 H1 7436 9.711 2.609 0.158 1.2667 -0.9034 -1.4126 16954TIP3 H2 7437 9.747 2.627 0.013 1.4869 2.0177 -1.0534 16955TIP3 OH2 7438 3.247 8.812 12.932 0.8413 0.0681 0.4079 16955TIP3 H1 7439 3.215 8.877 12.871 -1.3663 0.7430 2.1232 16955TIP3 H2 7440 3.337 8.838 12.952 1.0567 0.7145 -1.2886 16956TIP3 OH2 7441 9.734 10.336 1.827 -0.2819 -0.4200 0.4950 16956TIP3 H1 7442 9.761 10.423 1.795 -0.9339 -0.6294 -0.6606 16956TIP3 H2 7443 9.772 10.275 1.764 0.5197 -1.0268 1.5292 16957TIP3 OH2 7444 0.966 7.765 1.356 0.1447 0.1660 0.7969 16957TIP3 H1 7445 0.873 7.764 1.333 0.4662 -1.2949 -0.4979 16957TIP3 H2 7446 1.009 7.805 1.281 0.5843 0.8666 1.4061 16958TIP3 OH2 7447 7.110 11.534 12.180 -0.2345 -0.3021 -0.0168 16958TIP3 H1 7448 7.151 11.511 12.263 1.3349 2.1346 -0.0327 16958TIP3 H2 7449 7.156 11.480 12.115 1.3414 0.6413 0.2689 16959TIP3 OH2 7450 10.393 3.449 2.789 -0.1857 0.6563 -0.2320 16959TIP3 H1 7451 10.345 3.437 2.707 0.8169 -5.1272 -0.4176 16959TIP3 H2 7452 10.328 3.434 2.858 -0.0461 0.1847 -0.1998 16960TIP3 OH2 7453 4.003 2.991 7.607 0.2579 0.1249 0.0232 16960TIP3 H1 7454 4.090 2.969 7.641 0.6878 0.0218 -1.1056 16960TIP3 H2 7455 3.968 2.907 7.578 -0.3417 0.1244 0.7238 16961TIP3 OH2 7456 5.143 10.620 11.870 0.3952 -0.1160 0.4335 16961TIP3 H1 7457 5.206 10.651 11.936 1.6530 1.0479 -1.2398 16961TIP3 H2 7458 5.160 10.526 11.864 0.3152 -0.2346 1.6797 16962TIP3 OH2 7459 5.656 6.701 10.753 0.3199 0.1408 -0.2018 16962TIP3 H1 7460 5.661 6.721 10.660 2.3180 1.1106 0.0570 16962TIP3 H2 7461 5.642 6.786 10.795 -1.6787 -0.4116 0.3749 16963TIP3 OH2 7462 6.734 0.793 3.225 0.2179 -0.3902 0.4051 16963TIP3 H1 7463 6.668 0.838 3.278 0.3037 -0.2799 0.4187 16963TIP3 H2 7464 6.720 0.826 3.137 -0.9229 -1.7071 0.0704 16964TIP3 OH2 7465 9.150 4.564 3.412 -0.2257 -0.4110 -0.4108 16964TIP3 H1 7466 9.116 4.510 3.483 0.1089 -0.2044 -0.0964 16964TIP3 H2 7467 9.098 4.537 3.336 0.7739 -2.0824 -0.5618 16965TIP3 OH2 7468 7.442 7.265 0.611 0.1272 -0.1735 0.1034 16965TIP3 H1 7469 7.347 7.266 0.598 -0.0203 -1.2716 0.9021 16965TIP3 H2 7470 7.454 7.286 0.703 0.5782 -1.0713 0.2647 16966TIP3 OH2 7471 3.684 8.246 3.859 -0.0083 -0.0084 -0.6156 16966TIP3 H1 7472 3.626 8.235 3.935 0.2953 -1.7428 -0.6058 16966TIP3 H2 7473 3.631 8.219 3.784 -0.0387 0.9272 -0.9517 16967TIP3 OH2 7474 5.375 3.832 3.819 -0.0924 -0.1017 -0.7406 16967TIP3 H1 7475 5.314 3.872 3.756 -1.0990 0.9163 0.8204 16967TIP3 H2 7476 5.328 3.833 3.902 1.3225 -1.1395 0.1097 16968TIP3 OH2 7477 10.181 7.072 0.135 0.0311 -0.5047 -0.0053 16968TIP3 H1 7478 10.240 7.092 0.062 1.2845 -1.4934 0.6842 16968TIP3 H2 7479 10.197 7.143 0.198 1.4778 -1.4030 0.7119 16969TIP3 OH2 7480 3.446 8.218 11.788 -0.1534 -0.4311 0.0354 16969TIP3 H1 7481 3.485 8.131 11.796 -1.3445 -1.0566 -0.6876 16969TIP3 H2 7482 3.486 8.255 11.710 -1.9158 -1.6253 -1.5331 16970TIP3 OH2 7483 0.379 11.801 10.630 0.1219 -0.2854 0.0857 16970TIP3 H1 7484 0.379 11.878 10.574 0.6383 -0.0652 0.3846 16970TIP3 H2 7485 0.388 11.836 10.719 -1.7408 -0.5566 0.4214 16971TIP3 OH2 7486 9.863 7.107 12.539 0.6899 0.2560 -0.7102 16971TIP3 H1 7487 9.805 7.063 12.476 -2.2011 -0.1205 1.9434 16971TIP3 H2 7488 9.855 7.200 12.518 -0.9650 0.2094 -0.4449 16972TIP3 OH2 7489 0.761 11.644 3.083 0.2862 -0.3425 -0.1913 16972TIP3 H1 7490 0.797 11.583 3.018 -0.7686 -0.4964 -0.6417 16972TIP3 H2 7491 0.771 11.731 3.043 -0.6434 -0.4637 -0.7061 16973TIP3 OH2 7492 4.163 8.199 2.929 -0.0713 -0.3356 -0.2417 16973TIP3 H1 7493 4.204 8.259 2.866 0.9918 -0.0605 0.6832 16973TIP3 H2 7494 4.077 8.238 2.946 -0.5182 -0.5900 -1.7380 16974TIP3 OH2 7495 11.214 1.244 1.007 0.0020 -0.7294 -0.1313 16974TIP3 H1 7496 11.144 1.310 1.014 0.7565 0.3712 -2.0673 16974TIP3 H2 7497 11.197 1.184 1.079 -0.9519 1.3704 1.5326 16975TIP3 OH2 7498 9.987 9.465 11.612 -0.4204 0.4233 -0.3269 16975TIP3 H1 7499 9.962 9.397 11.549 0.8174 -0.4481 0.0883 16975TIP3 H2 7500 9.957 9.431 11.696 -1.0428 1.0587 -0.2794 16976TIP3 OH2 7501 1.321 11.884 8.284 0.2952 0.5583 -0.4405 16976TIP3 H1 7502 1.226 11.886 8.271 0.3740 1.4980 -0.9838 16976TIP3 H2 7503 1.334 11.821 8.354 -0.6354 -0.5062 -1.1847 16977TIP3 OH2 7504 7.798 9.036 8.224 0.0107 0.2438 -0.2607 16977TIP3 H1 7505 7.875 9.092 8.217 0.8025 -0.6745 0.7652 16977TIP3 H2 7506 7.833 8.948 8.232 -1.1933 -0.3155 -0.9486 16978TIP3 OH2 7507 1.180 7.711 5.130 0.3668 -0.7599 -0.7250 16978TIP3 H1 7508 1.198 7.722 5.037 -0.0760 0.1538 -0.7149 16978TIP3 H2 7509 1.260 7.741 5.174 0.5333 -1.0827 -0.8091 16979TIP3 OH2 7510 0.689 7.382 2.284 -0.0430 0.1783 -0.2628 16979TIP3 H1 7511 0.699 7.413 2.374 -0.1468 -0.4305 -0.0350 16979TIP3 H2 7512 0.747 7.437 2.232 0.0089 0.5381 0.1795 16980TIP3 OH2 7513 10.623 1.298 10.778 -0.6346 1.0321 0.2409 16980TIP3 H1 7514 10.705 1.341 10.805 1.2139 -2.4496 0.7273 16980TIP3 H2 7515 10.607 1.234 10.847 -3.5122 1.1920 -0.1892 16981TIP3 OH2 7516 2.002 2.926 9.171 -0.6684 -0.0916 -0.0289 16981TIP3 H1 7517 1.969 2.961 9.088 -0.9295 -1.1252 -0.3820 16981TIP3 H2 7518 1.934 2.864 9.199 -0.5941 0.2666 0.9720 16982TIP3 OH2 7519 2.513 11.252 1.325 -0.0489 0.4651 0.0989 16982TIP3 H1 7520 2.557 11.230 1.243 -1.2329 0.1354 -0.4791 16982TIP3 H2 7521 2.584 11.261 1.389 0.7734 -1.6424 -0.4050 16983TIP3 OH2 7522 3.384 6.280 2.103 0.3893 -0.1630 -0.0821 16983TIP3 H1 7523 3.353 6.323 2.023 0.6619 -0.9630 -0.6330 16983TIP3 H2 7524 3.479 6.282 2.095 0.4273 0.1206 0.4274 16984TIP3 OH2 7525 5.165 3.266 12.953 0.0040 0.3223 0.1152 16984TIP3 H1 7526 5.111 3.224 13.020 1.5414 -1.8995 0.0761 16984TIP3 H2 7527 5.234 3.311 13.002 0.8332 -0.8739 0.0811 16985TIP3 OH2 7528 1.124 1.513 12.479 -0.2857 0.3849 0.5421 16985TIP3 H1 7529 1.034 1.523 12.450 -0.6168 1.6400 1.9085 16985TIP3 H2 7530 1.119 1.455 12.554 0.0420 0.5088 0.6605 16986TIP3 OH2 7531 7.611 7.787 2.483 0.5859 0.1672 -0.5531 16986TIP3 H1 7532 7.588 7.821 2.396 -0.2351 2.5515 0.5064 16986TIP3 H2 7533 7.670 7.853 2.519 -1.8283 1.1532 2.0061 16987TIP3 OH2 7534 2.545 0.025 9.796 0.1967 -0.1711 0.1898 16987TIP3 H1 7535 2.481 0.088 9.827 0.1038 -0.7168 1.1240 16987TIP3 H2 7536 2.614 0.026 9.862 -0.7698 -2.5395 1.3517 16988TIP3 OH2 7537 0.263 9.133 3.617 0.0435 -0.1110 -0.3349 16988TIP3 H1 7538 0.244 9.053 3.568 0.2851 -0.4368 0.0970 16988TIP3 H2 7539 0.198 9.135 3.688 -1.4132 1.2322 -1.6119 16989TIP3 OH2 7540 11.894 10.054 3.917 0.4458 0.0050 0.8399 16989TIP3 H1 7541 11.870 9.964 3.898 -0.4333 0.1484 1.2126 16989TIP3 H2 7542 11.896 10.059 4.012 0.6914 0.3202 0.8186 16990TIP3 OH2 7543 2.879 10.332 0.675 0.1246 0.3566 0.0193 16990TIP3 H1 7544 2.786 10.327 0.655 0.2165 -0.4096 -0.2736 16990TIP3 H2 7545 2.889 10.413 0.725 -0.7026 0.4136 0.1084 16991TIP3 OH2 7546 10.633 4.152 1.614 0.2307 0.7604 0.0014 16991TIP3 H1 7547 10.597 4.064 1.626 2.0987 -0.1117 -0.4046 16991TIP3 H2 7548 10.603 4.201 1.691 2.0336 -1.2566 2.1409 16992TIP3 OH2 7549 8.181 10.032 0.702 0.9677 0.1871 -0.0153 16992TIP3 H1 7550 8.269 10.032 0.664 1.3200 1.2839 0.7608 16992TIP3 H2 7551 8.164 10.123 0.723 -0.6462 0.0829 -0.7655 16993TIP3 OH2 7552 11.367 3.612 2.896 -0.4664 -0.0911 -0.2609 16993TIP3 H1 7553 11.371 3.534 2.951 0.7752 -1.3118 -2.0066 16993TIP3 H2 7554 11.440 3.667 2.927 0.2680 -0.8002 -0.7111 16994TIP3 OH2 7555 1.705 1.606 1.019 -0.6605 0.3162 -0.0790 16994TIP3 H1 7556 1.673 1.535 1.075 0.1224 0.7453 0.9450 16994TIP3 H2 7557 1.787 1.633 1.060 -0.7700 1.5693 -0.6642 16995TIP3 OH2 7558 8.605 0.105 9.079 0.1579 0.0336 -0.7059 16995TIP3 H1 7559 8.694 0.106 9.043 0.4802 0.7622 0.0724 16995TIP3 H2 7560 8.554 0.055 9.015 1.3768 -1.4754 -0.5561 16996TIP3 OH2 7561 3.337 5.293 12.752 0.2572 0.2489 0.1394 16996TIP3 H1 7562 3.330 5.364 12.687 0.0311 -0.7896 -1.0168 16996TIP3 H2 7563 3.397 5.230 12.711 0.9826 0.0599 1.4385 16997TIP3 OH2 7564 1.381 1.961 11.392 -0.6575 -0.3702 -0.4111 16997TIP3 H1 7565 1.321 1.887 11.395 -3.1668 1.5200 0.3956 16997TIP3 H2 7566 1.347 2.021 11.459 1.2505 1.4800 -1.0070 16998TIP3 OH2 7567 8.478 2.298 3.106 -0.4854 -0.0577 0.6083 16998TIP3 H1 7568 8.399 2.351 3.094 0.4669 0.9591 -1.7477 16998TIP3 H2 7569 8.451 2.210 3.080 -0.7056 0.4462 -1.0412 16999TIP3 OH2 7570 4.744 7.763 10.563 0.2167 -0.4878 0.2071 16999TIP3 H1 7571 4.769 7.671 10.567 0.3753 -0.4201 0.8904 16999TIP3 H2 7572 4.777 7.800 10.644 1.0418 0.4003 -0.5141 17000TIP3 OH2 7573 5.752 1.689 12.163 0.1635 1.0189 -0.2703 17000TIP3 H1 7574 5.692 1.697 12.238 -2.1976 -0.0221 -1.9333 17000TIP3 H2 7575 5.800 1.608 12.180 -1.5523 -0.1211 -0.6250 17001TIP3 OH2 7576 0.766 7.634 0.554 0.1056 0.5301 -0.8303 17001TIP3 H1 7577 0.677 7.647 0.524 0.3784 1.9093 -1.1264 17001TIP3 H2 7578 0.803 7.569 0.494 -0.8780 -0.5598 -0.2868 17002TIP3 OH2 7579 8.266 11.467 8.735 -0.0037 0.0128 -0.4718 17002TIP3 H1 7580 8.310 11.421 8.806 1.3573 2.8514 0.7042 17002TIP3 H2 7581 8.282 11.413 8.657 0.3324 -2.0815 0.9645 17003TIP3 OH2 7582 0.146 9.785 4.745 0.0944 -0.0386 0.7997 17003TIP3 H1 7583 0.105 9.863 4.783 0.0430 0.9433 -1.1529 17003TIP3 H2 7584 0.168 9.731 4.820 0.8776 2.2185 2.3212 17004TIP3 OH2 7585 8.290 5.040 11.026 0.4303 -0.4033 0.1292 17004TIP3 H1 7586 8.291 5.068 11.117 -0.0179 -0.7503 0.2444 17004TIP3 H2 7587 8.243 4.956 11.027 -0.1615 -0.0921 -0.5003 17005TIP3 OH2 7588 8.588 11.124 4.447 -0.1340 0.1870 -0.7788 17005TIP3 H1 7589 8.564 11.217 4.445 -1.4543 -0.1477 -1.4385 17005TIP3 H2 7590 8.662 11.120 4.508 -0.1947 1.6362 -0.5709 17006TIP3 OH2 7591 7.749 10.933 12.809 0.5670 -0.9503 -0.4245 17006TIP3 H1 7592 7.661 10.971 12.802 0.8361 -0.2893 -0.2765 17006TIP3 H2 7593 7.796 10.993 12.867 1.4468 -0.6916 -1.3742 17007TIP3 OH2 7594 8.741 2.380 2.925 -0.2767 0.2090 -0.1830 17007TIP3 H1 7595 8.684 2.336 2.987 -1.7190 0.2268 -1.4294 17007TIP3 H2 7596 8.829 2.370 2.961 -0.6734 -2.5997 0.2230 17008TIP3 OH2 7597 10.540 9.526 1.474 -0.3378 0.1700 0.2500 17008TIP3 H1 7598 10.533 9.568 1.388 0.3392 0.4309 0.3111 17008TIP3 H2 7599 10.569 9.437 1.456 -1.1551 -0.0857 0.1570 17009TIP3 OH2 7600 9.728 9.020 12.269 0.4123 0.1510 -0.0304 17009TIP3 H1 7601 9.718 8.929 12.297 1.4944 -0.4786 -1.5333 17009TIP3 H2 7602 9.816 9.024 12.232 0.9339 2.1895 1.2827 17010TIP3 OH2 7603 1.698 1.312 1.429 -0.0502 -0.1845 0.0932 17010TIP3 H1 7604 1.742 1.373 1.489 0.5148 0.1388 -0.6365 17010TIP3 H2 7605 1.652 1.251 1.487 0.0205 0.4553 0.8511 17011TIP3 OH2 7606 2.145 10.880 4.132 -0.8460 0.6482 0.1118 17011TIP3 H1 7607 2.120 10.903 4.043 -0.6089 -1.6202 -0.5900 17011TIP3 H2 7608 2.241 10.882 4.132 -0.7467 -1.8842 -0.4657 17012TIP3 OH2 7609 0.189 11.755 9.813 0.1230 0.0847 -0.1967 17012TIP3 H1 7610 0.130 11.826 9.835 0.2532 0.1888 -0.1827 17012TIP3 H2 7611 0.191 11.754 9.717 -0.7092 -0.5856 -0.2174 17013TIP3 OH2 7612 3.653 2.717 8.783 0.7882 -0.7433 -0.2272 17013TIP3 H1 7613 3.707 2.793 8.758 0.7286 -0.5159 0.3266 17013TIP3 H2 7614 3.589 2.752 8.845 -0.2782 -0.9209 -1.1895 17014TIP3 OH2 7615 8.862 5.710 8.707 0.2428 0.3907 0.1476 17014TIP3 H1 7616 8.819 5.732 8.624 -0.4433 -1.3825 -0.0087 17014TIP3 H2 7617 8.955 5.728 8.691 0.4253 -1.7258 -1.7228 17015TIP3 OH2 7618 10.645 7.347 11.027 0.5448 -0.2046 -0.3976 17015TIP3 H1 7619 10.649 7.285 10.954 1.0365 0.5590 -1.0231 17015TIP3 H2 7620 10.606 7.296 11.099 -0.8908 -0.6899 -1.4597 17016TIP3 OH2 7621 2.244 5.571 7.851 0.4777 0.4037 -0.6819 17016TIP3 H1 7622 2.309 5.556 7.782 2.2049 3.2760 0.1709 17016TIP3 H2 7623 2.222 5.663 7.843 0.5762 0.7872 2.4585 17017TIP3 OH2 7624 3.935 4.436 1.734 0.0121 -0.2752 0.0935 17017TIP3 H1 7625 3.966 4.457 1.646 -0.7632 2.6534 0.3980 17017TIP3 H2 7626 4.005 4.467 1.792 -0.3561 -0.2712 0.5470 17018TIP3 OH2 7627 8.557 2.669 1.672 0.1635 0.0344 0.0036 17018TIP3 H1 7628 8.544 2.764 1.678 -2.0529 -0.1545 -0.8241 17018TIP3 H2 7629 8.478 2.631 1.711 0.1208 -1.4342 -1.4061 17019TIP3 OH2 7630 7.590 6.079 8.419 0.1757 -0.5288 -0.0276 17019TIP3 H1 7631 7.593 6.132 8.340 0.4633 -1.4261 -0.6442 17019TIP3 H2 7632 7.600 6.141 8.491 -1.6123 0.4802 -0.6058 17020TIP3 OH2 7633 2.960 3.904 0.860 -0.1751 0.2664 -0.5617 17020TIP3 H1 7634 2.992 3.873 0.945 0.1890 0.8576 -0.4791 17020TIP3 H2 7635 2.889 3.964 0.881 -2.3628 -2.0910 -0.7762 17021TIP3 OH2 7636 4.791 5.158 2.570 0.0968 0.0446 0.1598 17021TIP3 H1 7637 4.745 5.148 2.654 0.9527 0.7921 0.7399 17021TIP3 H2 7638 4.841 5.077 2.560 -0.9299 -0.5534 -0.2251 17022TIP3 OH2 7639 1.260 5.960 12.776 -0.1170 0.1019 -0.1354 17022TIP3 H1 7640 1.308 6.030 12.734 1.8977 -0.5833 0.8737 17022TIP3 H2 7641 1.273 5.884 12.720 -1.2348 0.2139 -0.5740 17023TIP3 OH2 7642 6.739 7.732 10.258 0.4768 0.2242 0.1883 17023TIP3 H1 7643 6.759 7.826 10.257 -0.2583 0.3919 -0.1249 17023TIP3 H2 7644 6.646 7.728 10.232 -0.2299 -0.4055 2.5592 17024TIP3 OH2 7645 9.290 6.252 10.831 -0.0487 -0.1489 0.5229 17024TIP3 H1 7646 9.229 6.298 10.889 -0.3127 -1.1224 1.0487 17024TIP3 H2 7647 9.235 6.190 10.783 0.3882 -0.3596 0.2899 17025TIP3 OH2 7648 8.056 10.380 2.778 0.3449 -0.0159 0.2301 17025TIP3 H1 7649 8.140 10.390 2.821 0.3362 0.9146 0.0537 17025TIP3 H2 7650 8.072 10.407 2.687 0.2214 -1.3618 -0.2171 17026TIP3 OH2 7651 7.132 10.106 11.689 0.2586 -0.0316 0.3218 17026TIP3 H1 7652 7.163 10.064 11.609 0.2751 1.3458 -0.4336 17026TIP3 H2 7653 7.204 10.096 11.751 1.5398 1.5261 -0.8224 17027TIP3 OH2 7654 5.500 1.891 0.901 0.4831 0.5087 0.2808 17027TIP3 H1 7655 5.477 1.805 0.867 -1.0881 0.5690 1.0703 17027TIP3 H2 7656 5.590 1.881 0.932 0.5440 -0.6597 -0.2099 17028TIP3 OH2 7657 10.582 6.383 12.272 -0.0422 0.2206 0.5429 17028TIP3 H1 7658 10.524 6.459 12.274 -0.3524 -0.0260 1.5832 17028TIP3 H2 7659 10.633 6.394 12.192 -1.6064 0.3811 -0.4796 17029TIP3 OH2 7660 4.242 3.365 4.310 -0.0028 -0.3127 0.3384 17029TIP3 H1 7661 4.153 3.392 4.335 -0.6678 -2.2925 0.2723 17029TIP3 H2 7662 4.230 3.315 4.230 1.3278 0.2408 -0.2412 17030TIP3 OH2 7663 3.333 4.333 3.384 -0.6507 -0.2899 -0.3253 17030TIP3 H1 7664 3.254 4.386 3.370 -0.3290 -0.2705 -2.3447 17030TIP3 H2 7665 3.299 4.246 3.405 -1.2279 -0.2761 -1.1449 17031TIP3 OH2 7666 6.468 4.154 11.944 0.1692 0.0221 -0.0268 17031TIP3 H1 7667 6.536 4.090 11.965 -0.4218 0.3681 3.4470 17031TIP3 H2 7668 6.389 4.120 11.986 -1.4484 0.5745 -2.4076 17032TIP3 OH2 7669 9.295 10.545 10.763 0.0666 0.1183 1.0116 17032TIP3 H1 7670 9.264 10.534 10.673 1.2359 2.5574 0.2033 17032TIP3 H2 7671 9.379 10.498 10.765 -0.6731 -1.2465 1.3447 17033TIP3 OH2 7672 3.957 3.380 4.406 -0.3359 -0.3970 -0.3327 17033TIP3 H1 7673 3.961 3.475 4.396 -0.1136 -0.2343 1.0876 17033TIP3 H2 7674 3.865 3.358 4.396 -0.4474 0.0313 -0.2485 17034TIP3 OH2 7675 9.108 5.517 12.382 -0.2487 -0.1695 0.4943 17034TIP3 H1 7676 9.117 5.427 12.351 1.9558 -0.0339 0.5601 17034TIP3 H2 7677 9.014 5.530 12.393 -0.7813 -1.7015 -1.7324 17035TIP3 OH2 7678 7.075 3.961 11.165 0.3247 -0.3369 0.3770 17035TIP3 H1 7679 7.154 3.996 11.123 -0.8747 1.5380 -0.4781 17035TIP3 H2 7680 7.010 3.956 11.094 -1.8004 2.9810 1.8178 17036TIP3 OH2 7681 3.865 4.889 12.346 0.3543 -0.0151 -0.1063 17036TIP3 H1 7682 3.925 4.816 12.360 -0.0499 -0.3677 -0.2071 17036TIP3 H2 7683 3.835 4.878 12.256 1.3130 1.0315 -0.5802 17037TIP3 OH2 7684 7.222 10.329 9.998 0.1959 0.3775 -0.1408 17037TIP3 H1 7685 7.196 10.385 9.925 -0.5001 2.5973 1.7191 17037TIP3 H2 7686 7.291 10.273 9.961 1.9221 3.3596 -1.8295 17038TIP3 OH2 7687 7.596 5.880 9.390 0.1913 -0.4693 0.3483 17038TIP3 H1 7688 7.513 5.839 9.364 -0.5312 0.8614 0.4817 17038TIP3 H2 7689 7.601 5.960 9.338 1.4136 -0.5268 0.3366 17039TIP3 OH2 7690 0.192 2.452 10.611 -0.0743 0.1908 -0.2558 17039TIP3 H1 7691 0.102 2.448 10.578 0.2792 2.0030 -1.5888 17039TIP3 H2 7692 0.205 2.544 10.634 1.4723 -0.0162 -0.2088 17040TIP3 OH2 7693 3.120 10.591 2.166 0.2608 0.5213 -0.0447 17040TIP3 H1 7694 3.196 10.581 2.108 0.0637 0.3373 -0.2693 17040TIP3 H2 7695 3.052 10.628 2.111 0.3300 1.1491 0.2757 17041TIP3 OH2 7696 8.799 3.963 10.632 0.1974 -0.2664 -0.1313 17041TIP3 H1 7697 8.709 3.952 10.602 -0.2878 -0.4754 1.3130 17041TIP3 H2 7698 8.840 4.019 10.566 -0.9453 -0.2892 -0.8824 17042TIP3 OH2 7699 11.441 3.559 11.535 -0.2222 0.1218 0.7031 17042TIP3 H1 7700 11.484 3.636 11.572 1.5952 -1.5550 2.3299 17042TIP3 H2 7701 11.360 3.551 11.584 -0.6937 1.2458 0.1559 17043TIP3 OH2 7702 9.260 1.343 2.768 -0.0724 0.1254 -0.3987 17043TIP3 H1 7703 9.295 1.395 2.696 1.5555 -0.2516 0.0955 17043TIP3 H2 7704 9.177 1.309 2.735 -0.6898 2.1592 -1.1094 17044TIP3 OH2 7705 1.689 4.956 0.020 -0.0172 0.1592 -0.1878 17044TIP3 H1 7706 1.649 4.957 0.107 -0.2988 1.1850 -0.3115 17044TIP3 H2 7707 1.735 5.040 0.014 -0.0000 0.0952 -1.0346 17045TIP3 OH2 7708 9.227 3.945 12.912 -0.4421 -0.0351 1.3551 17045TIP3 H1 7709 9.303 3.923 12.857 -1.7776 0.3704 -0.7772 17045TIP3 H2 7710 9.202 3.863 12.953 -1.1155 -1.0669 -0.9634 17046TIP3 OH2 7711 2.268 7.039 3.112 -0.1155 0.7102 0.2335 17046TIP3 H1 7712 2.211 6.971 3.076 0.4972 0.2765 0.0714 17046TIP3 H2 7713 2.231 7.059 3.198 1.1402 -1.6449 1.4067 17047TIP3 OH2 7714 4.376 4.338 0.704 -0.2445 0.2816 -0.3945 17047TIP3 H1 7715 4.384 4.302 0.792 0.8943 1.3746 -0.0198 17047TIP3 H2 7716 4.312 4.409 0.713 -0.1398 0.3833 -0.4502 17048TIP3 OH2 7717 0.698 3.317 11.478 0.6222 -0.2455 -0.0218 17048TIP3 H1 7718 0.647 3.238 11.458 1.4610 -0.6049 -0.8373 17048TIP3 H2 7719 0.702 3.319 11.574 -1.2609 0.0458 0.1032 17049TIP3 OH2 7720 8.243 2.904 10.041 0.0399 0.2617 -0.2542 17049TIP3 H1 7721 8.337 2.897 10.022 0.4284 0.2169 1.5144 17049TIP3 H2 7722 8.239 2.922 10.135 -1.7916 -1.6522 0.0913 17050TIP3 OH2 7723 1.642 2.513 0.506 0.1827 0.0901 0.2303 17050TIP3 H1 7724 1.691 2.432 0.490 1.3045 0.8556 -0.3225 17050TIP3 H2 7725 1.705 2.583 0.489 -1.2643 1.1279 -1.1169 17051TIP3 OH2 7726 9.197 7.846 3.441 0.5890 -0.3410 0.7032 17051TIP3 H1 7727 9.214 7.881 3.528 0.1994 -0.3123 0.7699 17051TIP3 H2 7728 9.105 7.866 3.425 0.1169 -2.0925 1.0766 17052TIP3 OH2 7729 6.004 6.369 10.385 -0.0952 -0.0220 -0.1649 17052TIP3 H1 7730 6.073 6.413 10.334 -1.7110 3.1812 0.1934 17052TIP3 H2 7731 5.971 6.301 10.326 1.3867 0.3140 -1.4513 17053TIP3 OH2 7732 10.245 8.419 2.289 -0.2687 -0.1494 0.0703 17053TIP3 H1 7733 10.322 8.412 2.346 -0.7937 -0.2864 0.7755 17053TIP3 H2 7734 10.210 8.507 2.307 -0.2791 -0.0904 -0.2428 17054TIP3 OH2 7735 3.838 2.281 2.001 -0.0417 0.0488 0.7177 17054TIP3 H1 7736 3.875 2.307 2.085 -1.0663 -0.8145 1.4588 17054TIP3 H2 7737 3.744 2.274 2.017 -0.4504 1.2304 -0.8683 17055TIP3 OH2 7738 7.839 8.664 9.888 -0.1253 -0.5499 0.4189 17055TIP3 H1 7739 7.758 8.665 9.839 -2.1217 -1.3954 3.3829 17055TIP3 H2 7740 7.908 8.680 9.823 -2.7881 3.7031 -1.7710 17056TIP3 OH2 7741 4.593 6.238 10.660 0.3149 0.6860 -0.0729 17056TIP3 H1 7742 4.611 6.304 10.593 -0.1455 0.0037 -0.8891 17056TIP3 H2 7743 4.602 6.154 10.615 -1.6031 0.2279 0.2843 17057TIP3 OH2 7744 6.777 3.460 9.169 0.4617 0.2979 -0.1292 17057TIP3 H1 7745 6.747 3.525 9.106 -2.2903 -1.0783 -0.3691 17057TIP3 H2 7746 6.767 3.502 9.254 0.3939 0.8079 -0.3898 17058TIP3 OH2 7747 7.040 0.098 4.082 -0.0190 0.0174 -0.0340 17058TIP3 H1 7748 7.126 0.139 4.084 -0.8243 1.7325 1.0822 17058TIP3 H2 7749 7.010 0.099 4.173 -1.8135 0.7857 -0.5906 17059TIP3 OH2 7750 4.674 9.075 4.242 -0.0566 -0.2545 0.1777 17059TIP3 H1 7751 4.712 9.129 4.312 1.8584 -2.2579 0.7843 17059TIP3 H2 7752 4.651 9.138 4.174 1.1963 1.4369 1.2284 17060TIP3 OH2 7753 8.625 8.435 0.305 0.2874 0.4146 -0.3548 17060TIP3 H1 7754 8.602 8.522 0.273 -1.3361 0.0169 -0.3356 17060TIP3 H2 7755 8.622 8.379 0.228 1.8912 0.4440 -0.4736 17061TIP3 OH2 7756 7.668 2.933 3.296 -0.1396 0.5554 -0.1164 17061TIP3 H1 7757 7.655 2.924 3.202 0.3208 -1.9293 -0.0004 17061TIP3 H2 7758 7.695 2.847 3.325 1.9028 1.7861 1.9831 17062TIP3 OH2 7759 8.540 6.943 2.406 0.1347 0.7478 -0.3364 17062TIP3 H1 7760 8.601 6.871 2.395 1.3807 1.7762 -0.4323 17062TIP3 H2 7761 8.580 6.998 2.474 -1.8241 0.3048 1.3050 17063TIP3 OH2 7762 0.667 6.140 2.015 -0.1088 0.3313 0.1872 17063TIP3 H1 7763 0.615 6.143 1.934 2.2609 -0.0639 -1.4799 17063TIP3 H2 7764 0.651 6.053 2.051 -1.0228 0.4210 0.0152 17064TIP3 OH2 7765 8.448 2.018 2.136 -0.5797 0.4583 0.0040 17064TIP3 H1 7766 8.438 1.957 2.209 1.0276 0.6497 0.4390 17064TIP3 H2 7767 8.362 2.058 2.125 -1.2264 -0.6935 0.7873 17065TIP3 OH2 7768 7.072 4.765 1.144 -0.3227 0.4539 0.1465 17065TIP3 H1 7769 7.007 4.792 1.209 -0.6689 1.8478 -0.7257 17065TIP3 H2 7770 7.042 4.806 1.063 0.5804 -0.5255 -0.7041 17066TIP3 OH2 7771 10.787 5.052 12.502 0.7990 0.2884 0.2075 17066TIP3 H1 7772 10.735 4.972 12.514 -1.9402 2.0079 0.6365 17066TIP3 H2 7773 10.848 5.052 12.575 0.7305 -1.3130 0.3103 17067TIP3 OH2 7774 8.436 0.359 9.401 0.2136 -0.2006 0.4887 17067TIP3 H1 7775 8.468 0.380 9.489 2.7382 1.1127 -0.6350 17067TIP3 H2 7776 8.467 0.269 9.386 2.8838 0.7269 -0.2267 17068TIP3 OH2 7777 2.444 11.431 2.136 0.3355 0.6318 0.1355 17068TIP3 H1 7778 2.454 11.359 2.198 -0.4974 1.0592 0.7830 17068TIP3 H2 7779 2.503 11.499 2.169 -0.8587 1.2463 1.0684 17069TIP3 OH2 7780 9.075 8.405 10.090 -0.0656 -0.7429 0.7172 17069TIP3 H1 7781 9.020 8.330 10.068 -0.0859 -0.7659 0.8446 17069TIP3 H2 7782 9.021 8.481 10.069 -0.4282 -0.7612 1.5265 17070TIP3 OH2 7783 5.215 10.692 12.615 0.4123 -0.2710 0.4253 17070TIP3 H1 7784 5.284 10.701 12.549 1.5641 1.6269 1.8008 17070TIP3 H2 7785 5.142 10.744 12.580 0.6985 0.0198 0.2591 17071TIP3 OH2 7786 3.976 6.910 11.240 -0.3180 -0.0340 -0.6720 17071TIP3 H1 7787 3.934 6.831 11.275 0.0604 0.0812 0.0603 17071TIP3 H2 7788 3.931 6.982 11.285 -1.1782 0.2091 -1.8919 17072TIP3 OH2 7789 11.399 8.576 10.238 0.4412 -0.4663 0.1639 17072TIP3 H1 7790 11.351 8.641 10.289 -1.0656 -1.4805 0.1013 17072TIP3 H2 7791 11.460 8.536 10.300 -0.2264 -0.5510 0.7700 17073TIP3 OH2 7792 5.058 10.677 10.142 -0.1060 0.2895 0.4499 17073TIP3 H1 7793 4.964 10.693 10.126 -0.3058 -1.5661 -0.4641 17073TIP3 H2 7794 5.086 10.752 10.195 -2.2890 0.4881 1.4412 17074TIP3 OH2 7795 3.988 4.991 0.465 0.2894 0.6264 0.4347 17074TIP3 H1 7796 3.912 4.935 0.479 1.2645 -0.7020 0.6764 17074TIP3 H2 7797 4.014 5.020 0.552 1.5804 -1.0675 0.6580 17075TIP3 OH2 7798 4.147 6.101 0.626 -0.0400 -0.5913 -0.2077 17075TIP3 H1 7799 4.066 6.096 0.575 -0.3751 -1.0191 0.3524 17075TIP3 H2 7800 4.153 6.193 0.652 0.6942 -0.1270 -1.8841 17076TIP3 OH2 7801 1.734 3.660 10.256 0.0628 -0.5188 -0.0955 17076TIP3 H1 7802 1.802 3.702 10.203 -0.3962 1.4956 0.8338 17076TIP3 H2 7803 1.653 3.674 10.208 -0.1737 0.1807 0.4951 17077TIP3 OH2 7804 11.542 0.629 12.382 -0.0988 -0.0919 -0.5406 17077TIP3 H1 7805 11.555 0.591 12.468 -0.2213 0.9409 -0.0531 17077TIP3 H2 7806 11.521 0.554 12.326 0.5864 -0.8507 0.1840 17078TIP3 OH2 7807 9.954 6.724 4.922 0.8125 0.2724 1.1130 17078TIP3 H1 7808 9.900 6.787 4.969 0.3027 0.6083 0.1019 17078TIP3 H2 7809 10.035 6.771 4.902 -0.0237 1.0461 -0.6751 17079TIP3 OH2 7810 8.760 5.908 0.643 -0.2099 0.4869 -0.1769 17079TIP3 H1 7811 8.753 5.979 0.580 1.6607 1.0414 0.1745 17079TIP3 H2 7812 8.734 5.830 0.594 -1.2083 1.2481 -0.8899 17080TIP3 OH2 7813 8.051 5.633 8.800 -0.5733 -0.1552 -0.2604 17080TIP3 H1 7814 8.124 5.586 8.838 -0.9102 -0.5194 -0.0516 17080TIP3 H2 7815 7.989 5.564 8.775 -0.2705 0.0630 -1.6603 17081TIP3 OH2 7816 10.771 4.905 12.790 -0.5202 -0.1936 0.1525 17081TIP3 H1 7817 10.754 4.937 12.879 -0.8442 1.0992 -0.3490 17081TIP3 H2 7818 10.800 4.815 12.802 1.8364 0.6875 1.7537 17082TIP3 OH2 7819 8.517 4.847 10.891 -0.2489 0.1513 -0.2102 17082TIP3 H1 7820 8.524 4.796 10.810 -0.3016 2.1254 -1.5319 17082TIP3 H2 7821 8.484 4.933 10.862 1.4448 1.5155 1.6402 17083TIP3 OH2 7822 5.944 11.809 12.792 -0.0643 0.2637 -0.1910 17083TIP3 H1 7823 5.978 11.720 12.797 0.5798 0.3834 -1.7706 17083TIP3 H2 7824 5.938 11.838 12.883 -0.6246 -1.4980 0.3617 17084TIP3 OH2 7825 10.280 10.414 3.525 -0.4360 -0.6546 0.0406 17084TIP3 H1 7826 10.224 10.349 3.483 -3.8036 1.6510 0.5271 17084TIP3 H2 7827 10.242 10.426 3.612 0.3085 1.5718 0.1311 17085TIP3 OH2 7828 3.256 11.448 3.188 -0.8152 1.1072 0.5507 17085TIP3 H1 7829 3.337 11.498 3.173 0.4906 -1.3701 -1.4662 17085TIP3 H2 7830 3.186 11.506 3.159 0.6532 1.7839 -1.9199 17086TIP3 OH2 7831 6.221 1.578 8.262 -0.2768 0.3632 0.4061 17086TIP3 H1 7832 6.184 1.659 8.227 0.8577 0.8589 0.2981 17086TIP3 H2 7833 6.272 1.541 8.190 -3.3954 -2.2634 -0.7108 17087TIP3 OH2 7834 8.511 0.191 11.063 -0.6308 -0.0276 0.7915 17087TIP3 H1 7835 8.560 0.143 10.996 0.0925 -0.7525 1.8039 17087TIP3 H2 7836 8.435 0.137 11.081 0.0697 -0.7307 1.7724 17088TIP3 OH2 7837 4.735 0.082 9.366 0.6529 0.3258 0.4430 17088TIP3 H1 7838 4.688 0.008 9.405 -1.9127 1.1608 -0.8337 17088TIP3 H2 7839 4.782 0.121 9.439 -1.2720 -0.1343 2.0258 17089TIP3 OH2 7840 10.304 8.273 8.372 0.3018 -0.1629 -0.4998 17089TIP3 H1 7841 10.299 8.369 8.369 -0.2045 -0.1867 -0.5227 17089TIP3 H2 7842 10.227 8.247 8.423 -0.4380 -0.6393 -1.8248 17090TIP3 OH2 7843 1.236 4.722 10.207 0.3872 0.3229 -0.1715 17090TIP3 H1 7844 1.209 4.662 10.138 1.8150 -0.2663 -0.2553 17090TIP3 H2 7845 1.243 4.807 10.162 -4.3667 1.3739 0.4966 17091TIP3 OH2 7846 8.818 8.790 10.629 -0.1895 -0.3331 -0.3305 17091TIP3 H1 7847 8.909 8.763 10.615 0.1700 0.8140 -0.3101 17091TIP3 H2 7848 8.812 8.804 10.724 -0.0493 0.6966 -0.4586 17092TIP3 OH2 7849 7.738 9.607 3.890 0.6431 0.5717 -0.2940 17092TIP3 H1 7850 7.698 9.540 3.946 2.0541 1.0075 1.3125 17092TIP3 H2 7851 7.784 9.557 3.822 -0.8004 0.0302 -0.9271 17093TIP3 OH2 7852 10.540 0.529 3.892 -0.2679 -0.4370 0.1729 17093TIP3 H1 7853 10.458 0.483 3.876 0.1981 -1.3390 0.3406 17093TIP3 H2 7854 10.513 0.618 3.915 -1.2086 -0.7688 0.4003 17094TIP3 OH2 7855 9.950 4.289 10.190 0.1934 0.1090 0.7918 17094TIP3 H1 7856 10.025 4.251 10.145 0.6984 0.1712 1.5631 17094TIP3 H2 7857 9.890 4.216 10.203 0.3394 -0.0435 0.6242 17095TIP3 OH2 7858 11.836 11.138 8.519 0.7695 0.6136 -0.1581 17095TIP3 H1 7859 11.815 11.117 8.427 -0.1158 2.7704 -0.4967 17095TIP3 H2 7860 11.757 11.179 8.553 2.3212 3.4276 0.3722 17096TIP3 OH2 7861 9.058 7.577 4.514 0.1214 0.6423 -0.4709 17096TIP3 H1 7862 9.130 7.531 4.559 -0.4155 -1.8801 -1.9744 17096TIP3 H2 7863 8.979 7.530 4.541 -0.5252 0.9947 -1.6763 17097TIP3 OH2 7864 10.444 4.396 0.898 -0.2154 -0.8157 0.9102 17097TIP3 H1 7865 10.530 4.435 0.912 -0.4572 -0.5693 1.7634 17097TIP3 H2 7866 10.410 4.440 0.820 0.4423 -0.9471 0.5420 17098TIP3 OH2 7867 1.981 9.814 2.147 0.3622 -0.6502 1.1571 17098TIP3 H1 7868 1.887 9.812 2.134 0.3383 -1.4291 1.4048 17098TIP3 H2 7869 1.992 9.840 2.239 0.3065 -2.6777 1.7888 17099TIP3 OH2 7870 3.347 3.364 2.000 0.2468 0.3359 0.4212 17099TIP3 H1 7871 3.257 3.380 2.029 0.2980 0.3966 0.5456 17099TIP3 H2 7872 3.339 3.348 1.906 0.0864 0.1854 0.4596 17100TIP3 OH2 7873 2.740 5.245 11.845 -0.3769 0.2280 0.1393 17100TIP3 H1 7874 2.671 5.274 11.786 -2.3123 -1.8667 1.2279 17100TIP3 H2 7875 2.702 5.253 11.933 1.0061 -0.3546 0.8328 17101TIP3 OH2 7876 9.986 7.700 12.960 -0.5273 -0.0346 -0.4259 17101TIP3 H1 7877 9.930 7.739 13.027 0.7153 0.9035 0.1028 17101TIP3 H2 7878 9.990 7.607 12.984 -1.3801 -0.0028 -0.1390 17102TIP3 OH2 7879 6.337 1.784 12.874 -0.2576 -0.1780 -0.3279 17102TIP3 H1 7880 6.375 1.858 12.922 1.4690 -0.1406 -1.6351 17102TIP3 H2 7881 6.382 1.707 12.909 0.8954 -0.1664 -1.6826 17103TIP3 OH2 7882 11.056 0.450 4.026 0.0749 -0.0052 0.8130 17103TIP3 H1 7883 11.019 0.538 4.016 -0.0609 -0.2275 -1.0042 17103TIP3 H2 7884 11.150 0.463 4.029 0.0147 0.2789 1.7723 17104TIP3 OH2 7885 6.022 8.784 12.872 0.6681 0.2765 -0.2336 17104TIP3 H1 7886 6.058 8.821 12.952 0.4369 -0.0924 0.0431 17104TIP3 H2 7887 6.000 8.694 12.895 -0.1094 0.3938 -0.4910 17105TIP3 OH2 7888 9.329 4.021 3.013 -0.0828 0.3777 -0.2476 17105TIP3 H1 7889 9.304 4.059 2.929 -1.2215 0.9196 0.2988 17105TIP3 H2 7890 9.418 4.052 3.029 -0.0225 0.6323 -1.0459 17106TIP3 OH2 7891 3.093 11.094 3.789 -0.0488 0.5818 0.6457 17106TIP3 H1 7892 3.184 11.120 3.804 0.4199 0.4468 -1.5396 17106TIP3 H2 7893 3.080 11.018 3.846 1.9319 -0.7040 -0.5032 17107TIP3 OH2 7894 1.383 6.442 8.088 1.0407 0.4791 0.4966 17107TIP3 H1 7895 1.355 6.533 8.097 -0.3330 0.4154 -2.0988 17107TIP3 H2 7896 1.316 6.392 8.135 0.2761 0.6846 -0.3505 17108TIP3 OH2 7897 11.753 3.760 2.714 0.4322 0.3005 0.0094 17108TIP3 H1 7898 11.743 3.800 2.801 0.8570 -2.3866 1.4265 17108TIP3 H2 7899 11.665 3.731 2.691 0.2497 1.3593 -0.6801 17109TIP3 OH2 7900 10.290 0.902 3.308 -0.3572 0.4158 0.3216 17109TIP3 H1 7901 10.278 0.810 3.284 -0.6499 -0.1897 2.5633 17109TIP3 H2 7902 10.219 0.948 3.262 -0.9424 -0.6563 0.1205 17110TIP3 OH2 7903 8.329 0.089 8.699 0.1841 -0.3363 0.0917 17110TIP3 H1 7904 8.279 0.133 8.630 -0.0200 0.9806 1.0285 17110TIP3 H2 7905 8.303 -0.003 8.693 -1.7915 0.1670 0.0233 17111TIP3 OH2 7906 10.716 6.509 3.111 0.2546 -0.0471 -0.0753 17111TIP3 H1 7907 10.743 6.593 3.075 -2.1764 0.3839 -1.1078 17111TIP3 H2 7908 10.668 6.466 3.040 -0.6176 -1.2405 1.1687 17112TIP3 OH2 7909 5.448 8.739 2.512 -0.6605 -0.3261 0.3856 17112TIP3 H1 7910 5.473 8.747 2.604 -0.1360 1.8394 0.0982 17112TIP3 H2 7911 5.355 8.759 2.510 -0.8331 -1.0738 0.5088 17113TIP3 OH2 7912 0.023 11.836 0.098 -0.1564 -0.0130 -0.1191 17113TIP3 H1 7913 0.072 11.918 0.088 -0.6678 0.2241 -0.7920 17113TIP3 H2 7914 -0.021 11.843 0.182 0.0895 0.2485 -0.0135 17114TIP3 OH2 7915 4.146 11.012 0.472 0.4486 0.0048 0.4443 17114TIP3 H1 7916 4.095 10.934 0.450 0.8213 -0.1466 0.1144 17114TIP3 H2 7917 4.089 11.085 0.448 0.1782 -0.1634 0.5676 17115TIP3 OH2 7918 2.398 7.552 9.438 -0.1025 -0.2993 0.0594 17115TIP3 H1 7919 2.324 7.583 9.386 -0.2701 -2.9064 -1.4262 17115TIP3 H2 7920 2.358 7.494 9.503 0.3410 1.1828 1.7468 17116TIP3 OH2 7921 7.064 4.141 10.418 0.9379 0.4317 0.4563 17116TIP3 H1 7922 7.077 4.232 10.390 -2.0686 0.5374 -1.0014 17116TIP3 H2 7923 7.112 4.089 10.353 1.1143 0.9244 0.1892 17117TIP3 OH2 7924 7.208 6.057 12.015 -0.3476 0.6851 -0.1786 17117TIP3 H1 7925 7.303 6.049 12.003 -0.8323 -3.4449 -3.4271 17117TIP3 H2 7926 7.183 6.128 11.955 0.5614 0.9662 -0.2428 17118TIP3 OH2 7927 3.318 1.010 11.355 -0.2252 0.4699 0.1264 17118TIP3 H1 7928 3.363 1.033 11.437 -1.4218 0.4981 0.8025 17118TIP3 H2 7929 3.254 1.080 11.342 -1.1032 -0.3277 0.0186 17119TIP3 OH2 7930 5.627 6.380 8.825 -0.2093 0.3015 0.4775 17119TIP3 H1 7931 5.717 6.378 8.793 0.0066 -0.2669 1.0909 17119TIP3 H2 7932 5.584 6.446 8.772 0.3767 0.0393 -0.3503 17120TIP3 OH2 7933 3.212 6.761 4.100 -0.3189 -0.6009 0.4823 17120TIP3 H1 7934 3.282 6.709 4.060 -1.2148 -2.3274 1.0705 17120TIP3 H2 7935 3.178 6.705 4.170 -2.0176 0.3632 0.4688 17121TIP3 OH2 7936 6.778 11.895 9.061 -0.0642 -0.3433 -0.5008 17121TIP3 H1 7937 6.726 11.835 9.008 1.1810 -0.0735 -2.1135 17121TIP3 H2 7938 6.866 11.891 9.022 0.7782 0.2642 1.2476 17122TIP3 OH2 7939 8.640 8.752 9.430 -0.3168 0.1609 -0.1257 17122TIP3 H1 7940 8.717 8.788 9.387 -0.2738 2.6471 1.8470 17122TIP3 H2 7941 8.578 8.737 9.358 1.2100 0.0751 -1.4955 17123TIP3 OH2 7942 2.475 6.115 10.319 -0.5061 0.0058 0.0644 17123TIP3 H1 7943 2.502 6.166 10.395 -1.8443 -1.6394 1.7426 17123TIP3 H2 7944 2.415 6.172 10.271 -0.0458 0.8864 0.5206 17124TIP3 OH2 7945 5.973 3.739 4.125 -0.6223 -0.4919 -0.5877 17124TIP3 H1 7946 6.006 3.707 4.210 -0.2686 2.8031 0.6744 17124TIP3 H2 7947 6.048 3.732 4.066 -0.4759 -1.5824 -0.3029 17125TIP3 OH2 7948 11.768 2.897 10.045 -0.2971 -0.2752 0.1290 17125TIP3 H1 7949 11.714 2.827 10.009 2.4164 -1.8093 -1.2438 17125TIP3 H2 7950 11.846 2.853 10.078 0.5319 1.8958 1.2754 17126TIP3 OH2 7951 10.825 8.870 12.415 0.3341 -0.1316 -0.2564 17126TIP3 H1 7952 10.912 8.909 12.415 -0.1628 1.0313 0.0090 17126TIP3 H2 7953 10.835 8.788 12.367 1.4779 0.2056 -0.6218 17127TIP3 OH2 7954 11.471 0.801 2.198 -0.1565 0.2997 0.9653 17127TIP3 H1 7955 11.425 0.884 2.202 2.0454 1.6790 -0.1975 17127TIP3 H2 7956 11.403 0.735 2.211 -2.1006 2.2184 1.1514 17128TIP3 OH2 7957 10.788 6.673 10.025 0.6294 0.6014 0.0846 17128TIP3 H1 7958 10.830 6.600 10.071 1.7102 1.9230 1.2780 17128TIP3 H2 7959 10.724 6.707 10.087 0.2479 0.7856 -0.4030 17129TIP3 OH2 7960 0.295 9.005 12.824 -0.3612 -0.1412 -0.2961 17129TIP3 H1 7961 0.357 9.077 12.835 0.8375 -0.8261 -2.0771 17129TIP3 H2 7962 0.328 8.936 12.883 -1.2783 0.5620 1.1029 17130TIP3 OH2 7963 0.184 2.963 0.459 0.2043 0.3350 -0.1673 17130TIP3 H1 7964 0.153 3.034 0.403 -0.2196 0.0941 -0.2449 17130TIP3 H2 7965 0.250 3.004 0.515 -0.0247 0.7871 -0.2209 17131TIP3 OH2 7966 3.581 9.240 12.872 0.0070 0.3984 0.2043 17131TIP3 H1 7967 3.494 9.246 12.831 1.2712 0.2290 -2.7944 17131TIP3 H2 7968 3.618 9.328 12.862 0.7934 0.0409 -0.1314 17132TIP3 OH2 7969 11.480 4.536 0.608 -0.4159 -0.2122 0.3068 17132TIP3 H1 7970 11.410 4.577 0.558 1.5112 0.9842 -1.5978 17132TIP3 H2 7971 11.550 4.602 0.610 2.2674 -2.7252 -1.5645 17133TIP3 OH2 7972 2.517 10.240 1.185 0.3592 -0.0908 0.1364 17133TIP3 H1 7973 2.527 10.202 1.097 -0.3694 0.9433 -0.4107 17133TIP3 H2 7974 2.564 10.323 1.181 -1.8612 1.2537 -0.1610 17134TIP3 OH2 7975 11.204 9.950 0.522 -0.7646 0.2316 -0.2640 17134TIP3 H1 7976 11.241 9.864 0.538 -2.2509 -0.5860 -1.0413 17134TIP3 H2 7977 11.164 9.975 0.605 0.0729 0.3784 0.0944 17135TIP3 OH2 7978 10.199 7.736 12.186 -0.3847 -0.5180 -0.5637 17135TIP3 H1 7979 10.285 7.778 12.180 0.6950 -2.1678 1.7990 17135TIP3 H2 7980 10.157 7.780 12.259 -0.9074 -0.8001 -0.6919 17136TIP3 OH2 7981 5.355 11.014 3.819 0.3202 0.1704 0.0945 17136TIP3 H1 7982 5.412 10.940 3.800 -0.9653 -0.5966 -0.9159 17136TIP3 H2 7983 5.376 11.078 3.751 0.0585 -0.0806 -0.2295 17137TIP3 OH2 7984 0.885 7.433 3.521 -0.7633 -0.1178 -0.4162 17137TIP3 H1 7985 0.791 7.430 3.502 -0.7109 -2.4076 -0.5526 17137TIP3 H2 7986 0.917 7.345 3.501 1.3726 0.5204 -0.0821 17138TIP3 OH2 7987 0.180 10.782 10.408 0.0253 0.0369 0.2189 17138TIP3 H1 7988 0.171 10.741 10.322 -1.3727 -1.5029 1.0336 17138TIP3 H2 7989 0.260 10.834 10.402 1.5478 -2.2997 -1.1179 17139TIP3 OH2 7990 6.822 7.036 9.508 0.1959 -0.1678 0.0818 17139TIP3 H1 7991 6.844 7.012 9.598 0.8983 -0.3559 -0.1350 17139TIP3 H2 7992 6.896 7.004 9.455 -0.2434 -0.1280 -0.5704 17140TIP3 OH2 7993 6.598 10.169 9.260 0.0165 0.9974 -0.2808 17140TIP3 H1 7994 6.677 10.184 9.209 0.7856 -0.4672 0.4276 17140TIP3 H2 7995 6.577 10.254 9.299 2.1070 1.0911 0.7434 17141TIP3 OH2 7996 0.692 6.891 8.891 0.4309 -0.4624 0.2357 17141TIP3 H1 7997 0.599 6.899 8.868 0.9932 1.0913 -1.8620 17141TIP3 H2 7998 0.695 6.907 8.985 -1.3594 0.2141 0.2272 17142TIP3 OH2 7999 1.635 9.516 2.314 0.3345 -0.3011 -0.5746 17142TIP3 H1 8000 1.707 9.496 2.254 -1.3912 -1.6545 -2.3134 17142TIP3 H2 8001 1.570 9.560 2.259 -0.8889 -0.6368 0.5565 17143TIP3 OH2 8002 6.013 10.006 9.464 -0.2436 0.0803 0.1049 17143TIP3 H1 8003 6.084 9.949 9.493 -0.2653 -0.2225 -0.4159 17143TIP3 H2 8004 6.033 10.024 9.372 -2.5200 -2.6906 -1.1057 17144TIP3 OH2 8005 8.469 1.792 0.226 -0.5408 0.3326 -0.3684 17144TIP3 H1 8006 8.443 1.783 0.318 1.5285 -0.5006 0.1829 17144TIP3 H2 8007 8.541 1.854 0.227 1.6050 -1.9921 -0.9485 17145TIP3 OH2 8008 3.701 2.021 3.159 -0.3219 0.0382 -0.0219 17145TIP3 H1 8009 3.612 2.014 3.192 -0.7470 0.0084 -1.1342 17145TIP3 H2 8010 3.699 2.093 3.097 0.6517 0.6239 0.5981 17146TIP3 OH2 8011 7.908 7.515 4.396 0.2745 0.3831 -0.2091 17146TIP3 H1 8012 7.954 7.443 4.352 -1.1198 -1.4531 1.1707 17146TIP3 H2 8013 7.862 7.473 4.469 -2.8745 2.1573 -0.9694 17147TIP3 OH2 8014 0.826 3.204 9.241 0.2199 0.3726 0.3466 17147TIP3 H1 8015 0.899 3.255 9.206 -0.5483 -0.4398 -2.7010 17147TIP3 H2 8016 0.854 3.113 9.234 -0.3149 0.1374 1.1088 17148TIP3 OH2 8017 9.281 4.840 7.802 0.1450 0.5078 -0.2982 17148TIP3 H1 8018 9.212 4.899 7.771 -0.3279 1.7310 2.6846 17148TIP3 H2 8019 9.239 4.755 7.811 0.0958 0.3164 -2.0804 17149TIP3 OH2 8020 8.167 3.825 11.710 -0.4201 0.2348 0.0478 17149TIP3 H1 8021 8.129 3.852 11.794 0.4984 -1.7370 1.1774 17149TIP3 H2 8022 8.251 3.871 11.705 -0.5741 0.5203 0.1110 17150TIP3 OH2 8023 8.170 6.375 10.133 -0.2838 -0.7708 0.0676 17150TIP3 H1 8024 8.219 6.374 10.051 -1.5248 -1.5949 -0.7161 17150TIP3 H2 8025 8.215 6.439 10.188 1.7141 -1.5980 -0.5326 17151TIP3 OH2 8026 11.627 11.789 9.923 0.1059 -0.0743 -0.3779 17151TIP3 H1 8027 11.674 11.871 9.932 2.9106 -1.6065 -0.0328 17151TIP3 H2 8028 11.574 11.800 9.843 -0.2464 2.2918 0.1299 17152TIP3 OH2 8029 0.667 8.785 10.730 -0.2258 -0.0713 -0.1996 17152TIP3 H1 8030 0.749 8.834 10.735 -0.0664 -0.4225 0.7840 17152TIP3 H2 8031 0.652 8.754 10.820 -1.1134 -0.5321 -0.4980 17153TIP3 OH2 8032 4.083 11.515 8.158 0.0574 0.1636 0.4122 17153TIP3 H1 8033 4.006 11.507 8.101 0.8132 2.3707 -1.0379 17153TIP3 H2 8034 4.151 11.552 8.102 1.0808 1.7458 2.5396 17154TIP3 OH2 8035 10.590 10.826 1.461 0.0843 0.5133 0.1248 17154TIP3 H1 8036 10.672 10.804 1.417 -0.1466 0.0538 -0.0825 17154TIP3 H2 8037 10.586 10.767 1.536 -0.0188 0.5937 0.1835 17155TIP3 OH2 8038 8.595 4.356 12.763 0.3627 -0.5640 -0.1399 17155TIP3 H1 8039 8.583 4.323 12.674 -0.0470 -3.1870 0.8045 17155TIP3 H2 8040 8.689 4.372 12.769 0.1097 2.0799 -1.7537 17156TIP3 OH2 8041 3.866 3.142 12.163 0.0259 0.8846 0.6729 17156TIP3 H1 8042 3.822 3.172 12.084 -1.8083 2.1190 2.0651 17156TIP3 H2 8043 3.795 3.121 12.224 1.3614 -0.4922 1.8510 17157TIP3 OH2 8044 9.735 3.147 0.969 0.3029 0.1298 -0.2907 17157TIP3 H1 8045 9.802 3.114 1.028 -0.1196 2.2954 1.5618 17157TIP3 H2 8046 9.672 3.076 0.961 0.9488 -0.6102 0.9891 17158TIP3 OH2 8047 11.641 1.138 4.404 0.2694 0.4918 0.3378 17158TIP3 H1 8048 11.579 1.194 4.450 -0.8750 -0.2398 -0.2648 17158TIP3 H2 8049 11.609 1.050 4.417 2.4525 -0.1549 1.8844 17159TIP3 OH2 8050 10.038 8.811 0.150 -0.0105 -0.0358 0.0641 17159TIP3 H1 8051 9.946 8.838 0.156 0.0351 0.2282 -0.4089 17159TIP3 H2 8052 10.048 8.747 0.221 -0.5356 -0.0017 0.1763 17160TIP3 OH2 8053 6.343 3.744 0.935 0.0239 0.1894 -0.1931 17160TIP3 H1 8054 6.290 3.810 0.889 0.5449 0.4756 -0.3877 17160TIP3 H2 8055 6.433 3.767 0.914 0.2745 0.2610 0.8952 17161TIP3 OH2 8056 6.132 8.377 10.729 0.1101 0.4075 0.0920 17161TIP3 H1 8057 6.158 8.370 10.821 -2.6349 0.9941 1.0072 17161TIP3 H2 8058 6.161 8.465 10.703 -0.6939 0.9662 1.0099 17162TIP3 OH2 8059 1.372 2.458 0.563 0.2610 0.3707 0.3152 17162TIP3 H1 8060 1.411 2.491 0.645 -0.3001 1.2983 0.2171 17162TIP3 H2 8061 1.435 2.482 0.496 1.1376 -1.1435 0.5526 17163TIP3 OH2 8062 6.384 5.940 8.790 0.4752 0.1477 0.1772 17163TIP3 H1 8063 6.456 5.998 8.764 -0.4447 2.2682 2.0315 17163TIP3 H2 8064 6.340 5.986 8.861 -2.3765 -1.3222 -0.4622 17164TIP3 OH2 8065 7.067 4.856 10.113 0.1881 0.2478 0.8280 17164TIP3 H1 8066 7.001 4.789 10.095 0.0197 0.7945 -0.8106 17164TIP3 H2 8067 7.047 4.925 10.049 2.9319 0.0040 -0.4156 17165TIP3 OH2 8068 4.867 4.463 12.833 -0.3755 0.3582 0.0017 17165TIP3 H1 8069 4.775 4.440 12.819 -0.2892 -0.0346 0.0822 17165TIP3 H2 8070 4.865 4.555 12.858 -0.7190 0.4484 -0.3480 17166TIP3 OH2 8071 8.024 7.302 12.970 -0.2830 0.1224 0.1308 17166TIP3 H1 8072 8.017 7.267 13.059 -0.0819 2.4884 1.1609 17166TIP3 H2 8073 7.935 7.300 12.936 -0.7754 1.2456 1.2767 17167TIP3 OH2 8074 9.738 0.139 2.563 -0.6141 -0.4298 0.4592 17167TIP3 H1 8075 9.693 0.169 2.484 1.5105 -0.7402 -0.9390 17167TIP3 H2 8076 9.753 0.219 2.613 -1.9011 -0.2192 0.5482 17168TIP3 OH2 8077 7.134 7.890 3.854 -0.0682 -0.1937 -0.1864 17168TIP3 H1 8078 7.226 7.883 3.830 -0.1037 -0.9043 -0.1521 17168TIP3 H2 8079 7.132 7.959 3.921 0.7303 -1.4507 1.1994 17169TIP3 OH2 8080 1.811 6.127 0.238 0.6498 0.1360 0.2482 17169TIP3 H1 8081 1.812 6.159 0.147 1.4782 3.8672 1.3858 17169TIP3 H2 8082 1.718 6.123 0.260 0.4696 1.2505 -0.2076 17170TIP3 OH2 8083 0.704 1.142 1.572 -0.0854 0.1385 -0.1171 17170TIP3 H1 8084 0.761 1.163 1.499 -0.6232 0.5669 -0.4224 17170TIP3 H2 8085 0.759 1.151 1.650 0.6472 -0.9014 -0.5037 17171TIP3 OH2 8086 11.299 7.548 8.867 -0.3999 -0.4589 -0.0848 17171TIP3 H1 8087 11.329 7.573 8.954 0.0076 0.0943 -0.3741 17171TIP3 H2 8088 11.294 7.631 8.819 -2.5089 -0.5007 -0.0220 17172TIP3 OH2 8089 2.097 0.597 10.384 0.8906 -0.7193 0.0688 17172TIP3 H1 8090 2.065 0.560 10.466 -1.0863 -0.3049 -0.4660 17172TIP3 H2 8091 2.116 0.521 10.328 0.1659 -0.9768 0.1678 17173TIP3 OH2 8092 4.657 0.311 3.199 0.4474 0.0083 -0.3998 17173TIP3 H1 8093 4.626 0.265 3.121 -0.0028 -0.1767 -0.1182 17173TIP3 H2 8094 4.579 0.319 3.254 -0.2318 3.5275 -1.5713 17174TIP3 OH2 8095 1.982 0.687 8.715 0.4789 -0.0212 0.4518 17174TIP3 H1 8096 2.076 0.672 8.728 0.1272 -2.2118 0.9107 17174TIP3 H2 8097 1.956 0.621 8.651 -0.6479 0.9948 -0.1763 17175TIP3 OH2 8098 0.653 9.655 11.902 -0.7466 0.3143 -0.4554 17175TIP3 H1 8099 0.579 9.711 11.876 -0.2935 0.4352 -1.5265 17175TIP3 H2 8100 0.712 9.713 11.950 -1.4308 0.1659 0.6105 17176TIP3 OH2 8101 1.959 1.821 2.245 -0.0646 0.5495 -0.7119 17176TIP3 H1 8102 1.940 1.875 2.321 1.9167 2.1899 -1.2902 17176TIP3 H2 8103 1.895 1.848 2.179 -0.1659 0.9569 -0.4444 17177TIP3 OH2 8104 3.031 3.385 1.132 -0.1036 0.4489 0.1133 17177TIP3 H1 8105 3.038 3.479 1.114 -0.1759 0.2418 -1.0825 17177TIP3 H2 8106 2.937 3.369 1.139 -0.0751 0.5323 0.7463 17178TIP3 OH2 8107 2.848 11.095 11.475 -0.3186 -0.6238 -0.2655 17178TIP3 H1 8108 2.926 11.039 11.466 -1.0181 -1.5302 -0.8939 17178TIP3 H2 8109 2.778 11.045 11.433 -1.5806 -0.4811 1.5653 17179TIP3 OH2 8110 9.792 8.964 11.855 -0.1536 0.6500 0.4357 17179TIP3 H1 8111 9.836 8.924 11.929 -0.0693 1.9427 1.1036 17179TIP3 H2 8112 9.807 8.903 11.782 -0.3087 -0.6754 1.4809 17180TIP3 OH2 8113 3.926 3.627 8.317 -0.3063 0.2746 0.3007 17180TIP3 H1 8114 3.920 3.561 8.386 -0.1537 0.3295 0.3650 17180TIP3 H2 8115 4.019 3.641 8.305 -0.1848 -1.7671 -1.8303 17181TIP3 OH2 8116 9.937 6.253 12.291 0.0148 -0.1227 -0.3958 17181TIP3 H1 8117 9.983 6.187 12.238 -1.6148 -0.3264 -1.6209 17181TIP3 H2 8118 9.860 6.277 12.239 0.3811 2.5618 0.1280 17182TIP3 OH2 8119 4.243 1.153 9.613 -0.2223 -0.0200 0.4982 17182TIP3 H1 8120 4.232 1.058 9.625 -1.0812 0.0487 0.3723 17182TIP3 H2 8121 4.245 1.165 9.518 -2.0889 0.2469 0.4377 17183TIP3 OH2 8122 9.318 1.110 11.956 0.0832 0.2279 0.3807 17183TIP3 H1 8123 9.329 1.186 11.899 -0.4473 0.2880 0.3504 17183TIP3 H2 8124 9.223 1.097 11.961 0.1875 -0.7945 -0.0865 17184TIP3 OH2 8125 6.145 5.885 0.055 -0.1842 0.1737 -0.1632 17184TIP3 H1 8126 6.101 5.857 -0.025 -0.4186 -1.5282 0.5358 17184TIP3 H2 8127 6.238 5.887 0.031 -0.3665 1.1035 -0.8644 17185TIP3 OH2 8128 4.422 6.658 8.663 0.6986 0.0269 -0.0149 17185TIP3 H1 8129 4.455 6.587 8.718 -1.4658 -0.9057 0.1830 17185TIP3 H2 8130 4.364 6.708 8.721 -1.5401 -0.8971 -1.3493 17186TIP3 OH2 8131 11.521 6.867 9.778 -0.3561 0.3034 -0.0191 17186TIP3 H1 8132 11.461 6.857 9.853 -0.5699 -0.5562 -0.2967 17186TIP3 H2 8133 11.557 6.780 9.765 0.2775 0.6257 -0.4324 17187TIP3 OH2 8134 4.988 7.186 12.271 -0.1281 -0.6003 0.1999 17187TIP3 H1 8135 4.942 7.154 12.194 0.5779 -0.2742 -0.3613 17187TIP3 H2 8136 4.926 7.247 12.313 0.4641 1.3603 -1.6096 17188TIP3 OH2 8137 6.385 0.395 12.724 -0.0623 0.6059 0.6442 17188TIP3 H1 8138 6.462 0.340 12.710 1.7225 3.0513 0.2504 17188TIP3 H2 8139 6.344 0.359 12.803 1.0159 -1.2378 0.4127 17189TIP3 OH2 8140 5.546 7.860 0.843 0.5988 0.1405 -0.6819 17189TIP3 H1 8141 5.609 7.904 0.901 0.4936 -0.0278 -0.4361 17189TIP3 H2 8142 5.593 7.784 0.810 0.5515 0.0613 -0.5654 17190TIP3 OH2 8143 6.538 0.291 8.700 -0.1838 -0.7336 0.5031 17190TIP3 H1 8144 6.476 0.300 8.773 -0.8764 -1.3973 0.0105 17190TIP3 H2 8145 6.505 0.352 8.633 0.6408 0.1212 0.8555 17191TIP3 OH2 8146 8.123 6.992 9.583 0.6924 0.3558 -0.3210 17191TIP3 H1 8147 8.075 7.060 9.629 -0.2568 -1.6834 1.8828 17191TIP3 H2 8148 8.189 6.961 9.645 -1.6337 -3.5644 0.5517 17192TIP3 OH2 8149 8.224 4.165 11.841 0.9080 0.6817 -0.9486 17192TIP3 H1 8150 8.301 4.114 11.813 -0.0952 -0.4268 -1.8144 17192TIP3 H2 8151 8.231 4.247 11.792 2.1469 1.0993 -0.1246 17193TIP3 OH2 8152 11.888 7.228 11.093 -0.5373 -0.3565 -0.2443 17193TIP3 H1 8153 11.921 7.309 11.053 -1.5970 1.0643 1.5682 17193TIP3 H2 8154 11.830 7.191 11.027 -0.8469 0.9504 -0.7490 17194TIP3 OH2 8155 0.600 0.276 0.042 -0.2690 0.3287 -0.2393 17194TIP3 H1 8156 0.672 0.213 0.049 -1.6223 -1.3094 -0.2046 17194TIP3 H2 8157 0.636 0.358 0.076 1.1144 -0.8192 1.2651 17195TIP3 OH2 8158 7.105 7.237 4.469 0.4473 0.1372 -0.5154 17195TIP3 H1 8159 7.022 7.282 4.460 -0.3665 -1.4323 -1.3462 17195TIP3 H2 8160 7.125 7.240 4.563 -0.8820 -0.0153 -0.2099 17196TIP3 OH2 8161 9.591 3.246 11.543 -0.0701 -0.1458 -0.6494 17196TIP3 H1 8162 9.654 3.176 11.559 -0.3043 0.0593 1.4707 17196TIP3 H2 8163 9.632 3.324 11.580 -1.3343 0.0944 0.2915 17197TIP3 OH2 8164 0.636 2.548 3.702 0.0580 -0.3645 -0.5689 17197TIP3 H1 8165 0.613 2.640 3.691 -1.3068 -0.5854 0.2738 17197TIP3 H2 8166 0.716 2.549 3.754 -1.4123 0.3326 1.8052 17198TIP3 OH2 8167 3.509 5.814 10.495 -0.2522 0.0042 0.0815 17198TIP3 H1 8168 3.498 5.805 10.400 0.2850 -1.4472 0.1363 17198TIP3 H2 8169 3.577 5.880 10.505 0.9834 -1.1178 -0.6130 17199TIP3 OH2 8170 5.293 11.763 3.082 0.5653 0.6488 -0.3757 17199TIP3 H1 8171 5.344 11.813 3.019 0.8366 -0.6005 -1.1790 17199TIP3 H2 8172 5.323 11.672 3.071 -0.2202 0.2330 0.7266 17200TIP3 OH2 8173 2.763 2.868 9.974 0.6100 -0.8611 -0.4049 17200TIP3 H1 8174 2.713 2.837 10.049 -2.3036 0.7300 -1.5434 17200TIP3 H2 8175 2.773 2.791 9.918 1.2595 -1.6547 0.7609 17201TIP3 OH2 8176 2.899 0.115 9.576 -0.7037 -1.1934 -0.1008 17201TIP3 H1 8177 2.898 0.198 9.624 -0.8402 -0.0856 -1.8892 17201TIP3 H2 8178 2.991 0.103 9.551 -1.0172 -0.2964 -1.8418 17202TIP3 OH2 8179 1.216 1.080 2.720 -0.4787 -0.2189 -0.0386 17202TIP3 H1 8180 1.178 1.125 2.645 -0.1439 1.0710 0.5410 17202TIP3 H2 8181 1.291 1.134 2.745 -0.9681 -0.2608 1.6231 17203TIP3 OH2 8182 1.638 11.403 8.826 0.0118 -0.1032 -0.0347 17203TIP3 H1 8183 1.552 11.444 8.813 -1.1523 -2.3734 -0.0940 17203TIP3 H2 8184 1.674 11.393 8.738 0.4878 1.0777 0.0067 17204TIP3 OH2 8185 11.725 11.642 0.656 -0.0895 -0.1818 -0.0396 17204TIP3 H1 8186 11.678 11.697 0.719 0.2244 1.1839 -0.9726 17204TIP3 H2 8187 11.656 11.596 0.609 -0.3412 -0.9238 1.0078 17205TIP3 OH2 8188 8.353 2.980 4.193 -0.2228 0.3143 -0.6138 17205TIP3 H1 8189 8.393 2.905 4.236 -1.8710 1.8466 4.3493 17205TIP3 H2 8190 8.426 3.034 4.165 0.9752 -1.4534 -1.0537 17206TIP3 OH2 8191 3.676 5.193 8.210 -0.3592 0.4172 -0.1681 17206TIP3 H1 8192 3.649 5.265 8.267 -0.1864 0.7717 -0.5302 17206TIP3 H2 8193 3.759 5.222 8.172 -0.0867 -0.1417 -0.0116 17207TIP3 OH2 8194 2.302 2.505 4.385 0.0732 0.0068 0.2603 17207TIP3 H1 8195 2.347 2.478 4.465 4.3328 1.7234 -1.2870 17207TIP3 H2 8196 2.331 2.443 4.319 -0.5673 0.6660 -0.6702 17208TIP3 OH2 8197 0.744 8.742 9.645 -0.4784 0.1478 0.2980 17208TIP3 H1 8198 0.833 8.718 9.671 -0.4116 -2.0018 -1.5689 17208TIP3 H2 8199 0.748 8.750 9.550 -2.4129 -0.7743 0.0844 17209TIP3 OH2 8200 4.241 11.130 10.470 0.6829 -0.1316 -0.0784 17209TIP3 H1 8201 4.318 11.152 10.417 1.8267 -0.7847 1.2362 17209TIP3 H2 8202 4.277 11.083 10.545 -1.0496 -0.6723 0.4472 17210TIP3 OH2 8203 1.661 7.872 0.778 0.1966 -0.8081 -0.3038 17210TIP3 H1 8204 1.614 7.924 0.713 0.8691 0.0848 -0.0979 17210TIP3 H2 8205 1.752 7.875 0.749 0.3667 -1.1552 0.1916 17211TIP3 OH2 8206 8.679 3.021 3.684 -0.1457 -0.3419 -0.7991 17211TIP3 H1 8207 8.675 3.104 3.731 1.2399 -1.1831 0.8910 17211TIP3 H2 8208 8.587 2.996 3.672 -0.5843 -0.1485 1.6418 17212TIP3 OH2 8209 10.013 10.856 10.537 0.7249 -0.2620 -0.2208 17212TIP3 H1 8210 9.937 10.799 10.534 -0.4731 1.2837 -1.5285 17212TIP3 H2 8211 10.082 10.807 10.491 -0.4106 -0.4918 -1.7480 17213TIP3 OH2 8212 7.010 8.879 2.126 -0.3823 -0.2853 -0.4407 17213TIP3 H1 8213 7.021 8.809 2.191 -1.7093 0.2614 0.4259 17213TIP3 H2 8214 6.916 8.899 2.129 -0.2155 0.7453 -1.5037 17214TIP3 OH2 8215 4.780 1.769 10.996 0.1901 0.1696 0.5091 17214TIP3 H1 8216 4.760 1.861 10.982 1.0227 0.1405 -1.0895 17214TIP3 H2 8217 4.702 1.734 11.040 0.0489 1.7130 1.5458 17215TIP3 OH2 8218 3.487 1.132 12.470 0.3989 0.4045 0.5777 17215TIP3 H1 8219 3.474 1.102 12.380 -0.1619 -0.3976 0.9152 17215TIP3 H2 8220 3.511 1.053 12.518 -1.1183 0.4493 1.4888 17216TIP3 OH2 8221 8.983 5.419 8.677 0.0430 0.1695 0.1858 17216TIP3 H1 8222 9.002 5.513 8.668 -0.0401 0.1802 0.1130 17216TIP3 H2 8223 8.998 5.383 8.590 1.5123 -0.1570 0.5405 17217TIP3 OH2 8224 8.301 2.560 11.609 -0.3403 0.4421 0.0094 17217TIP3 H1 8225 8.264 2.550 11.521 1.5810 0.8363 -0.8990 17217TIP3 H2 8226 8.275 2.480 11.655 0.5585 -0.9034 -1.6813 17218TIP3 OH2 8227 10.182 0.769 2.515 -0.3036 -0.2587 -0.0761 17218TIP3 H1 8228 10.214 0.685 2.481 0.7807 0.0024 0.2304 17218TIP3 H2 8229 10.259 0.826 2.514 -0.8934 0.5687 0.2389 17219TIP3 OH2 8230 0.689 8.543 1.320 -0.2152 0.5229 -0.0357 17219TIP3 H1 8231 0.615 8.601 1.301 -1.3331 -0.4109 1.2439 17219TIP3 H2 8232 0.764 8.602 1.326 -0.8908 1.5395 -1.0392 17220TIP3 OH2 8233 1.950 3.949 12.846 -0.2301 0.3897 0.2594 17220TIP3 H1 8234 1.865 3.915 12.873 -0.1376 -1.0745 -1.1334 17220TIP3 H2 8235 2.010 3.875 12.857 0.3838 0.6747 -0.9765 17221TIP3 OH2 8236 8.868 10.152 0.964 0.0954 -0.4376 0.1582 17221TIP3 H1 8237 8.885 10.096 0.889 1.5254 -1.1655 0.9966 17221TIP3 H2 8238 8.773 10.149 0.975 -0.0013 -1.3816 -0.8039 17222TIP3 OH2 8239 1.329 7.806 1.321 -0.0123 0.1500 0.0055 17222TIP3 H1 8240 1.265 7.838 1.384 -0.4784 1.2139 -0.9539 17222TIP3 H2 8241 1.330 7.874 1.253 0.0252 -1.2310 -1.4201 17223TIP3 OH2 8242 7.045 2.085 3.771 0.6045 -0.2582 0.6565 17223TIP3 H1 8243 7.023 2.028 3.845 1.5190 -2.3485 -0.5956 17223TIP3 H2 8244 7.133 2.058 3.745 0.4592 0.7011 -0.9641 17224TIP3 OH2 8245 8.219 0.562 3.170 0.8715 0.2124 -0.5996 17224TIP3 H1 8246 8.139 0.602 3.136 1.0691 1.7957 0.6521 17224TIP3 H2 8247 8.189 0.498 3.234 0.5819 -0.9526 -1.8456 17225TIP3 OH2 8248 4.106 3.732 0.678 -0.3216 -0.2441 -0.1014 17225TIP3 H1 8249 4.127 3.795 0.609 0.5830 -1.8505 -1.3568 17225TIP3 H2 8250 4.186 3.728 0.731 -0.8278 0.5789 0.7642 17226TIP3 OH2 8251 8.029 5.349 12.575 0.3242 -0.0956 0.4379 17226TIP3 H1 8252 8.115 5.315 12.600 1.8790 0.3526 -3.5520 17226TIP3 H2 8253 8.001 5.294 12.503 -1.3921 1.5089 -0.2066 17227TIP3 OH2 8254 6.135 8.718 2.789 -0.3978 -0.5314 -0.4191 17227TIP3 H1 8255 6.130 8.744 2.880 -1.2605 1.2141 -0.9247 17227TIP3 H2 8256 6.044 8.711 2.761 -0.1570 0.3187 -1.4868 17228TIP3 OH2 8257 5.265 10.951 0.579 -0.1926 -0.1601 -0.5874 17228TIP3 H1 8258 5.235 10.890 0.512 -0.1049 0.4007 -1.1430 17228TIP3 H2 8259 5.361 10.943 0.577 -0.1905 -3.0205 2.1664 17229TIP3 OH2 8260 9.884 8.643 11.135 0.2719 -0.6872 0.2888 17229TIP3 H1 8261 9.936 8.710 11.180 1.5901 -0.6907 -1.1300 17229TIP3 H2 8262 9.858 8.582 11.204 -1.1438 1.3262 1.6715 17230TIP3 OH2 8263 9.028 7.451 1.421 0.6685 -0.7565 0.1361 17230TIP3 H1 8264 9.123 7.439 1.423 0.6908 -0.5381 0.5124 17230TIP3 H2 8265 9.010 7.499 1.341 0.6962 -2.3166 -0.8500 17231TIP3 OH2 8266 4.837 7.615 11.772 -0.5940 -0.0704 -0.2617 17231TIP3 H1 8267 4.832 7.524 11.742 -2.3344 0.0263 -0.3743 17231TIP3 H2 8268 4.911 7.616 11.833 -0.8035 -1.6642 0.0591 17232TIP3 OH2 8269 2.234 11.493 10.255 -0.3716 -0.0723 -0.1685 17232TIP3 H1 8270 2.189 11.562 10.206 0.9355 -0.1373 -1.5610 17232TIP3 H2 8271 2.166 11.452 10.308 -1.3892 1.5499 -0.1616 17233TIP3 OH2 8272 0.832 5.806 1.302 0.3891 -0.7280 0.3243 17233TIP3 H1 8273 0.891 5.734 1.323 2.0548 0.8763 1.4608 17233TIP3 H2 8274 0.748 5.781 1.343 0.1088 -3.1363 -1.5019 17234TIP3 OH2 8275 7.840 9.560 12.690 0.5678 0.6943 -0.4373 17234TIP3 H1 8276 7.757 9.583 12.729 -0.2438 -0.2305 -1.5385 17234TIP3 H2 8277 7.828 9.576 12.596 1.3856 -0.0848 -0.6941 17235TIP3 OH2 8278 7.530 3.486 12.778 -0.3081 -0.0365 0.1935 17235TIP3 H1 8279 7.560 3.432 12.705 0.9392 1.4900 -0.4640 17235TIP3 H2 8280 7.479 3.556 12.737 1.0884 1.3085 0.6449 17236TIP3 OH2 8281 2.001 11.877 10.624 0.5631 0.1490 -0.1074 17236TIP3 H1 8282 1.962 11.953 10.667 0.7370 1.9454 -2.8801 17236TIP3 H2 8283 2.059 11.839 10.690 -1.2660 0.9770 2.1216 17237TIP3 OH2 8284 6.476 9.782 10.490 -0.2415 0.1546 0.2149 17237TIP3 H1 8285 6.544 9.726 10.527 -0.5835 -1.4195 -1.3802 17237TIP3 H2 8286 6.405 9.780 10.554 0.5129 0.3766 1.0765 17238TIP3 OH2 8287 1.427 10.602 10.744 -0.7737 0.2319 -0.6596 17238TIP3 H1 8288 1.427 10.598 10.840 0.3439 2.8801 -0.4488 17238TIP3 H2 8289 1.497 10.542 10.718 -0.5196 0.1100 0.2619 17239TIP3 OH2 8290 10.848 1.036 2.639 0.0352 0.0359 0.1127 17239TIP3 H1 8291 10.888 0.981 2.572 0.7112 0.1961 0.3726 17239TIP3 H2 8292 10.907 1.027 2.715 -0.0085 0.8730 0.2557 17240TIP3 OH2 8293 5.217 8.498 2.757 -0.3933 -0.3544 -0.4522 17240TIP3 H1 8294 5.133 8.525 2.793 -1.1401 -1.4904 -1.2609 17240TIP3 H2 8295 5.250 8.574 2.710 -0.1478 0.6412 1.2752 17241TIP3 OH2 8296 0.796 11.686 8.643 0.4150 0.6093 -0.2951 17241TIP3 H1 8297 0.860 11.758 8.647 0.7110 0.4472 -1.7411 17241TIP3 H2 8298 0.759 11.693 8.556 -0.1541 -0.5022 -0.1449 17242TIP3 OH2 8299 6.168 7.396 4.929 -0.7097 0.0742 0.7437 17242TIP3 H1 8300 6.090 7.395 4.985 0.3059 1.1640 2.2540 17242TIP3 H2 8301 6.204 7.484 4.940 -0.0744 0.0735 -1.1040 17243TIP3 OH2 8302 7.877 6.708 10.804 0.1552 -0.9545 0.3006 17243TIP3 H1 8303 7.894 6.788 10.853 -0.4552 -1.1386 0.8179 17243TIP3 H2 8304 7.949 6.703 10.741 -0.5044 0.6721 -0.6309 17244TIP3 OH2 8305 10.116 3.781 3.550 0.1648 -0.2292 0.3686 17244TIP3 H1 8306 10.030 3.750 3.522 1.3536 -2.8884 -0.7369 17244TIP3 H2 8307 10.158 3.813 3.471 0.5655 0.0931 0.7041 17245TIP3 OH2 8308 10.991 1.614 11.914 -0.2177 -0.1216 0.0488 17245TIP3 H1 8309 10.994 1.585 12.005 -2.4256 -0.5450 0.0371 17245TIP3 H2 8310 10.992 1.533 11.863 1.0787 0.1142 -0.3433 17246TIP3 OH2 8311 5.795 10.882 0.487 -0.1437 -0.1244 -0.1722 17246TIP3 H1 8312 5.797 10.978 0.489 -0.3420 -0.1248 0.0805 17246TIP3 H2 8313 5.884 10.857 0.462 0.2525 0.1086 0.9200 17247TIP3 OH2 8314 10.498 5.366 2.272 0.0468 0.0633 -0.1959 17247TIP3 H1 8315 10.443 5.418 2.214 -1.2784 0.1918 1.1254 17247TIP3 H2 8316 10.450 5.284 2.283 1.1379 -0.6592 -0.6515 17248TIP3 OH2 8317 7.158 0.086 3.175 -0.3038 0.4055 0.2969 17248TIP3 H1 8318 7.099 0.015 3.148 0.6534 -0.5550 0.6573 17248TIP3 H2 8319 7.199 0.115 3.094 -0.0865 -0.0221 0.2527 17249TIP3 OH2 8320 5.028 5.525 1.798 0.0521 -0.1378 -0.2548 17249TIP3 H1 8321 5.109 5.568 1.826 -1.5993 2.6001 0.6309 17249TIP3 H2 8322 5.030 5.530 1.702 -0.1261 2.1603 -0.1956 17250TIP3 OH2 8323 4.746 1.188 1.994 -0.2282 -0.0672 0.5519 17250TIP3 H1 8324 4.753 1.145 2.079 -0.1835 -1.3215 -0.0486 17250TIP3 H2 8325 4.741 1.115 1.931 -1.7781 0.8021 -0.4032 17251TIP3 OH2 8326 11.710 10.116 11.586 -0.1844 -0.1071 -0.3208 17251TIP3 H1 8327 11.734 10.154 11.502 0.4460 0.9957 0.3352 17251TIP3 H2 8328 11.792 10.081 11.620 -0.3678 -0.2215 0.0069 17252TIP3 OH2 8329 7.556 5.311 10.712 -0.5735 -0.7617 0.2373 17252TIP3 H1 8330 7.636 5.266 10.685 -0.2386 0.8603 -1.6730 17252TIP3 H2 8331 7.488 5.274 10.656 -0.0962 1.7355 -2.1962 17253TIP3 OH2 8332 7.846 5.046 1.118 0.0304 -0.2994 -0.0727 17253TIP3 H1 8333 7.751 5.048 1.113 0.0275 -1.1440 -0.9076 17253TIP3 H2 8334 7.867 4.953 1.127 0.7641 -0.0845 0.5446 17254TIP3 OH2 8335 5.106 1.076 0.305 0.2510 0.1012 -0.0421 17254TIP3 H1 8336 5.068 1.131 0.236 0.4270 1.2957 0.8049 17254TIP3 H2 8337 5.179 1.126 0.339 -0.2012 -0.2069 1.4377 17255TIP3 OH2 8338 6.741 2.691 10.556 -0.4747 -0.0247 0.1280 17255TIP3 H1 8339 6.829 2.669 10.587 0.5252 2.6088 -0.5804 17255TIP3 H2 8340 6.721 2.776 10.597 -1.5799 0.6737 -1.7400 17256TIP3 OH2 8341 3.460 6.706 12.034 -0.5392 0.2402 0.0452 17256TIP3 H1 8342 3.456 6.787 12.086 -2.8574 0.6239 -0.5754 17256TIP3 H2 8343 3.413 6.642 12.087 0.2433 -0.3767 0.0003 17257TIP3 OH2 8344 7.628 4.515 9.034 -0.1510 0.2185 -0.0462 17257TIP3 H1 8345 7.646 4.421 9.028 2.8557 0.6404 0.6279 17257TIP3 H2 8346 7.608 4.530 9.126 2.0212 0.5203 0.4430 17258TIP3 OH2 8347 1.025 9.815 12.237 0.0522 0.3698 0.3294 17258TIP3 H1 8348 1.070 9.731 12.226 -0.1636 -0.0009 1.9798 17258TIP3 H2 8349 0.975 9.826 12.157 -1.4763 -2.0621 0.8302 17259TIP3 OH2 8350 10.919 7.310 11.498 -0.6152 -0.5665 -0.2952 17259TIP3 H1 8351 10.980 7.244 11.530 1.4194 0.6469 -1.4274 17259TIP3 H2 8352 10.961 7.346 11.420 -1.7505 1.8699 0.1054 17260TIP3 OH2 8353 6.121 7.727 3.653 -0.1067 0.2325 0.2880 17260TIP3 H1 8354 6.071 7.804 3.623 1.2111 1.1397 0.3539 17260TIP3 H2 8355 6.155 7.688 3.572 -0.1789 0.1288 0.3072 17261TIP3 OH2 8356 6.546 2.879 4.605 0.6137 0.6922 0.1457 17261TIP3 H1 8357 6.496 2.951 4.644 0.8515 0.7042 0.4356 17261TIP3 H2 8358 6.539 2.808 4.670 1.3844 0.8593 0.4280 17262TIP3 OH2 8359 7.019 6.698 3.366 -0.1183 -0.0237 -0.6724 17262TIP3 H1 8360 7.040 6.716 3.274 0.2859 1.8657 -0.2548 17262TIP3 H2 8361 7.100 6.719 3.413 -0.7124 0.2863 0.2378 17263TIP3 OH2 8362 8.902 9.088 10.342 0.7878 -0.2516 0.7024 17263TIP3 H1 8363 8.962 9.149 10.299 -0.5248 -0.7311 -2.0356 17263TIP3 H2 8364 8.953 9.006 10.348 0.0559 -1.1852 -3.2342 17264TIP3 OH2 8365 9.722 9.979 10.264 0.6240 0.0473 0.5046 17264TIP3 H1 8366 9.767 10.059 10.293 -0.6836 0.5156 1.3469 17264TIP3 H2 8367 9.738 9.976 10.170 0.4499 1.4952 0.3931 17265TIP3 OH2 8368 8.429 8.934 3.992 -0.3038 -0.4094 0.0633 17265TIP3 H1 8369 8.448 8.841 3.977 -0.3499 -0.7316 1.8758 17265TIP3 H2 8370 8.507 8.968 4.035 -0.3633 0.3754 -0.4257 17266TIP3 OH2 8371 2.305 2.827 1.550 -0.0134 -0.3128 -0.3427 17266TIP3 H1 8372 2.253 2.851 1.474 0.0359 -0.7954 -0.5316 17266TIP3 H2 8373 2.288 2.897 1.614 -0.0391 0.1050 -0.7991 17267TIP3 OH2 8374 9.636 11.256 3.572 0.2846 -0.8972 0.1614 17267TIP3 H1 8375 9.678 11.227 3.653 -0.3175 -0.3187 0.7015 17267TIP3 H2 8376 9.625 11.351 3.583 0.2763 -0.7983 -0.6361 17268TIP3 OH2 8377 11.638 8.048 9.313 -0.7472 -0.2075 -0.2207 17268TIP3 H1 8378 11.637 8.117 9.247 -0.5296 0.4425 0.4434 17268TIP3 H2 8379 11.723 8.058 9.357 -0.2670 -1.5511 -0.7873 17269TIP3 OH2 8380 6.289 6.703 9.583 -0.5024 0.0746 -0.5156 17269TIP3 H1 8381 6.247 6.788 9.568 2.1459 1.7249 0.6143 17269TIP3 H2 8382 6.328 6.679 9.499 -1.1807 0.0045 -0.8140 17270TIP3 OH2 8383 3.286 5.911 11.782 0.2705 -0.1348 -0.0208 17270TIP3 H1 8384 3.248 5.982 11.833 -0.1008 -0.5311 0.2594 17270TIP3 H2 8385 3.367 5.888 11.829 -0.0557 -0.4802 0.3807 17271TIP3 OH2 8386 4.112 8.303 8.373 -0.0945 0.3672 -0.1204 17271TIP3 H1 8387 4.157 8.219 8.386 1.3187 1.1173 -0.0148 17271TIP3 H2 8388 4.136 8.329 8.284 -0.5536 0.6576 -0.1621 17272TIP3 OH2 8389 8.459 7.675 0.406 -0.2523 -0.5354 0.2304 17272TIP3 H1 8390 8.454 7.579 0.412 -3.6562 -0.4396 0.6967 17272TIP3 H2 8391 8.478 7.704 0.495 -1.0749 -0.7451 0.4836 17273TIP3 OH2 8392 5.618 9.795 4.517 0.0437 0.5887 -0.2919 17273TIP3 H1 8393 5.625 9.792 4.612 0.5661 0.9804 -0.3129 17273TIP3 H2 8394 5.707 9.778 4.486 -0.7059 -3.3008 -0.8294 17274TIP3 OH2 8395 3.954 5.833 2.937 -0.1089 0.0427 0.1573 17274TIP3 H1 8396 3.921 5.744 2.954 1.3915 -0.5050 0.3184 17274TIP3 H2 8397 3.985 5.830 2.847 0.0172 0.3900 0.1879 17275TIP3 OH2 8398 2.672 10.655 10.092 0.3402 0.0512 -0.0415 17275TIP3 H1 8399 2.767 10.662 10.081 0.3996 -0.4127 0.1917 17275TIP3 H2 8400 2.637 10.686 10.008 0.7747 -2.5270 -1.2660 17276TIP3 OH2 8401 5.027 10.922 4.673 -0.1027 0.1118 -0.3779 17276TIP3 H1 8402 4.986 11.009 4.672 -0.0434 0.1534 0.1884 17276TIP3 H2 8403 4.967 10.867 4.723 -0.1681 -0.1916 -0.7869 17277TIP3 OH2 8404 10.152 4.407 1.336 0.2710 -0.7528 -0.7181 17277TIP3 H1 8405 10.100 4.364 1.267 0.1905 -0.7631 -0.6513 17277TIP3 H2 8406 10.096 4.478 1.366 -0.6054 -2.0354 0.8313 17278TIP3 OH2 8407 7.255 3.973 12.136 0.0051 -0.3673 -0.2167 17278TIP3 H1 8408 7.237 3.912 12.064 -1.6175 0.7320 -0.8140 17278TIP3 H2 8409 7.328 4.026 12.104 -0.4738 -0.1223 -0.9339 17279TIP3 OH2 8410 10.021 9.870 12.022 0.5773 0.5320 0.3958 17279TIP3 H1 8411 10.022 9.809 11.947 -0.2844 -0.9796 1.5561 17279TIP3 H2 8412 10.035 9.814 12.098 -3.5298 1.1824 1.8656 17280TIP3 OH2 8413 0.258 2.885 11.935 -0.1202 0.0951 0.3472 17280TIP3 H1 8414 0.170 2.888 11.970 -0.2159 2.7604 0.0283 17280TIP3 H2 8415 0.307 2.950 11.985 0.3139 2.3635 -2.7115 17281TIP3 OH2 8416 8.835 0.693 9.527 0.2577 0.1181 -0.5734 17281TIP3 H1 8417 8.797 0.678 9.614 0.3235 0.7333 -0.4340 17281TIP3 H2 8418 8.761 0.723 9.474 0.3032 0.1429 -0.6225 17282TIP3 OH2 8419 9.350 3.876 8.065 0.0557 -0.5692 0.1912 17282TIP3 H1 8420 9.427 3.821 8.078 1.4450 1.3208 0.4772 17282TIP3 H2 8421 9.323 3.858 7.975 -0.3231 -2.5879 0.6624 17283TIP3 OH2 8422 9.173 0.783 0.194 0.1711 -0.4384 0.0050 17283TIP3 H1 8423 9.080 0.764 0.189 -0.6796 3.2973 -3.3101 17283TIP3 H2 8424 9.181 0.843 0.268 0.0818 -1.0516 0.5266 17284TIP3 OH2 8425 5.098 10.318 3.743 -0.1779 -0.3279 0.0951 17284TIP3 H1 8426 5.036 10.380 3.781 -0.4318 1.1984 -2.5658 17284TIP3 H2 8427 5.165 10.305 3.811 -0.5762 2.1959 1.0595 17285TIP3 OH2 8428 5.618 9.409 1.801 -0.2164 -0.0113 0.2767 17285TIP3 H1 8429 5.688 9.362 1.847 -1.0706 -1.1777 0.4262 17285TIP3 H2 8430 5.569 9.341 1.755 -1.0765 0.8227 -0.0886 17286TIP3 OH2 8431 1.922 2.806 9.781 -0.5403 0.4639 0.2831 17286TIP3 H1 8432 1.868 2.742 9.827 0.0184 -0.4660 -0.3254 17286TIP3 H2 8433 1.883 2.811 9.694 -1.9346 2.6225 0.9418 17287TIP3 OH2 8434 4.836 1.109 1.691 -0.1316 0.3766 0.3136 17287TIP3 H1 8435 4.802 1.027 1.727 0.1750 -0.3619 -1.0042 17287TIP3 H2 8436 4.781 1.125 1.614 -1.4409 2.4567 1.5851 17288TIP3 OH2 8437 7.842 5.643 2.426 -0.5532 0.1337 0.6343 17288TIP3 H1 8438 7.802 5.558 2.446 0.0000 -0.6035 -1.2102 17288TIP3 H2 8439 7.934 5.623 2.409 -0.6180 0.9362 -0.7896 17289TIP3 OH2 8440 5.635 1.979 12.743 0.3234 -0.2116 0.1429 17289TIP3 H1 8441 5.633 1.935 12.658 0.9636 -0.5186 0.2833 17289TIP3 H2 8442 5.555 2.033 12.743 -0.3542 -1.1822 -0.1250 17290TIP3 OH2 8443 9.933 6.926 8.200 -0.1528 0.7743 0.1080 17290TIP3 H1 8444 9.848 6.895 8.169 -0.2580 -0.3972 1.4765 17290TIP3 H2 8445 9.915 7.013 8.235 -0.7755 0.5856 0.2776 17291TIP3 OH2 8446 5.953 10.366 2.417 0.0032 -0.0181 -0.2576 17291TIP3 H1 8447 6.031 10.407 2.455 1.2055 -0.4239 -2.1440 17291TIP3 H2 8448 5.924 10.427 2.350 0.0987 -0.8974 -1.1245 17292TIP3 OH2 8449 4.222 11.786 3.711 -0.4789 -0.6281 1.0185 17292TIP3 H1 8450 4.166 11.858 3.682 -0.6399 -0.9822 0.4376 17292TIP3 H2 8451 4.301 11.793 3.657 0.3490 0.2554 2.2616 17293TIP3 OH2 8452 9.439 7.997 2.122 0.2609 -0.0605 -0.5057 17293TIP3 H1 8453 9.407 8.087 2.119 -2.2400 -0.8232 0.6173 17293TIP3 H2 8454 9.505 7.997 2.192 1.1633 1.1086 -1.3281 17294TIP3 OH2 8455 7.758 11.584 4.058 -0.3534 0.0752 -0.3875 17294TIP3 H1 8456 7.784 11.519 4.123 -0.1475 0.9580 0.4456 17294TIP3 H2 8457 7.814 11.660 4.075 -2.8078 1.7470 0.9594 17295TIP3 OH2 8458 11.605 5.921 0.328 -0.0664 0.6114 -0.1279 17295TIP3 H1 8459 11.547 5.941 0.401 0.7744 0.4496 0.6075 17295TIP3 H2 8460 11.570 5.971 0.254 -0.8644 0.8670 0.4181 17296TIP3 OH2 8461 8.137 7.810 11.568 0.3257 -0.3356 -0.3323 17296TIP3 H1 8462 8.229 7.818 11.591 -0.2114 1.2592 1.4984 17296TIP3 H2 8463 8.108 7.901 11.553 -0.5705 -0.9252 -2.5717 17297TIP3 OH2 8464 4.105 11.581 3.157 -0.1203 0.3506 -0.0859 17297TIP3 H1 8465 4.034 11.624 3.110 0.5401 1.4559 -0.1061 17297TIP3 H2 8466 4.138 11.647 3.218 0.9748 -0.0843 -0.1723 17298TIP3 OH2 8467 8.148 8.151 8.443 0.2775 0.1231 -0.0358 17298TIP3 H1 8468 8.078 8.087 8.428 -0.9437 0.8230 2.2334 17298TIP3 H2 8469 8.209 8.106 8.502 0.1902 0.5314 0.3713 17299TIP3 OH2 8470 11.581 5.202 9.202 -0.2877 0.2478 0.1097 17299TIP3 H1 8471 11.490 5.211 9.173 -0.5269 -0.9064 0.4504 17299TIP3 H2 8472 11.608 5.115 9.171 0.5969 0.4459 0.2906 17300TIP3 OH2 8473 4.147 9.758 0.585 0.5016 -0.2866 0.0192 17300TIP3 H1 8474 4.206 9.776 0.512 0.7167 -1.6208 -0.1644 17300TIP3 H2 8475 4.137 9.663 0.585 -0.5432 -0.1975 0.9224 17301TIP3 OH2 8476 8.152 2.190 11.341 -0.0608 -0.0469 -0.0295 17301TIP3 H1 8477 8.137 2.096 11.350 0.0313 0.0820 1.9022 17301TIP3 H2 8478 8.238 2.197 11.301 0.6502 -0.8167 1.3129 17302TIP3 OH2 8479 3.801 1.057 0.884 0.2032 0.7987 0.1736 17302TIP3 H1 8480 3.750 1.138 0.886 1.3653 1.5521 0.6299 17302TIP3 H2 8481 3.858 1.063 0.960 0.8932 -0.0563 -0.2572 17303TIP3 OH2 8482 5.900 5.280 11.822 0.2126 0.4569 -0.4500 17303TIP3 H1 8483 5.812 5.244 11.833 0.5333 -0.0740 0.5156 17303TIP3 H2 8484 5.911 5.286 11.728 -1.0660 1.0672 -0.5869 17304TIP3 OH2 8485 0.656 9.121 1.175 -0.0422 -0.5039 -0.0393 17304TIP3 H1 8486 0.613 9.091 1.254 -2.6366 -0.5200 -1.3364 17304TIP3 H2 8487 0.665 9.216 1.187 0.9218 -0.6931 0.8337 17305TIP3 OH2 8488 7.095 11.923 10.549 0.1121 0.4708 0.6262 17305TIP3 H1 8489 7.019 11.922 10.606 0.1377 0.7197 0.6625 17305TIP3 H2 8490 7.108 11.831 10.525 1.2184 0.0849 2.4998 17306TIP3 OH2 8491 10.628 4.184 3.633 0.6992 0.4559 -0.3674 17306TIP3 H1 8492 10.588 4.127 3.698 0.8100 -0.2227 -0.8741 17306TIP3 H2 8493 10.587 4.269 3.646 1.4154 0.5872 1.2150 17307TIP3 OH2 8494 11.025 1.832 8.931 -0.7300 -0.0588 0.4735 17307TIP3 H1 8495 10.962 1.765 8.905 -1.4741 1.5975 -2.5417 17307TIP3 H2 8496 11.109 1.801 8.898 -0.8949 -0.0286 0.0091 17308TIP3 OH2 8497 7.122 9.237 12.163 0.1431 0.4977 -0.7921 17308TIP3 H1 8498 7.167 9.211 12.083 -1.1161 -2.5909 -0.6648 17308TIP3 H2 8499 7.031 9.250 12.137 -0.6814 -2.3208 0.2509 17309TIP3 OH2 8500 1.168 3.728 3.393 0.2673 0.4851 -0.2116 17309TIP3 H1 8501 1.237 3.665 3.416 -1.1189 -0.4642 1.6059 17309TIP3 H2 8502 1.130 3.693 3.313 1.0805 0.3476 -0.5487 17310TIP3 OH2 8503 3.348 0.930 3.919 -0.4636 -0.4912 0.2300 17310TIP3 H1 8504 3.268 0.953 3.967 -0.9058 -1.2919 -0.1037 17310TIP3 H2 8505 3.404 1.006 3.929 -0.9327 -0.2473 1.1896 17311TIP3 OH2 8506 3.989 6.576 12.283 -0.3747 -0.4951 0.4205 17311TIP3 H1 8507 4.018 6.489 12.311 -0.2867 -1.0797 -1.3414 17311TIP3 H2 8508 3.896 6.579 12.303 -0.4875 -1.2025 0.0117 17312TIP3 OH2 8509 5.311 2.409 4.408 0.6097 -0.7351 -0.0107 17312TIP3 H1 8510 5.260 2.479 4.367 -1.4837 -2.2304 -0.1656 17312TIP3 H2 8511 5.391 2.452 4.438 -1.2709 2.1237 1.4618 17313TIP3 OH2 8512 1.751 5.182 3.280 -0.2172 0.2174 0.5033 17313TIP3 H1 8513 1.794 5.102 3.248 1.8302 0.3781 2.5785 17313TIP3 H2 8514 1.693 5.151 3.349 -0.6545 0.3878 0.2158 17314TIP3 OH2 8515 8.245 7.143 9.796 1.0399 -0.3016 0.0639 17314TIP3 H1 8516 8.277 7.227 9.829 0.8582 -0.3108 0.2714 17314TIP3 H2 8517 8.312 7.080 9.819 0.0756 -0.6481 2.1594 17315TIP3 OH2 8518 1.700 3.828 3.291 0.8667 -0.6079 -0.1479 17315TIP3 H1 8519 1.624 3.886 3.297 1.0616 -0.2350 -1.0338 17315TIP3 H2 8520 1.665 3.745 3.260 0.8539 -0.3300 -0.9054 17316TIP3 OH2 8521 2.635 1.112 11.151 -0.2968 0.1105 -0.0763 17316TIP3 H1 8522 2.686 1.035 11.128 -1.6881 -0.6212 -0.8467 17316TIP3 H2 8523 2.632 1.111 11.247 0.1898 -0.4385 -0.0609 17317TIP3 OH2 8524 5.460 6.733 9.685 -0.3214 0.0461 -0.0691 17317TIP3 H1 8525 5.492 6.693 9.766 -1.4051 -0.5002 0.1200 17317TIP3 H2 8526 5.454 6.826 9.704 -3.1686 -0.3273 1.4990 17318TIP3 OH2 8527 2.911 0.806 12.012 -0.3254 0.7656 0.0194 17318TIP3 H1 8528 2.997 0.777 11.982 -0.5165 0.3426 -0.1337 17318TIP3 H2 8529 2.909 0.900 11.993 0.2365 0.8469 0.3556 17319TIP3 OH2 8530 2.830 2.172 4.183 0.8474 0.4285 -0.2029 17319TIP3 H1 8531 2.871 2.094 4.221 0.3262 0.0991 -0.3057 17319TIP3 H2 8532 2.860 2.173 4.092 -2.7452 -2.3454 -1.6913 17320TIP3 OH2 8533 2.831 8.209 9.024 0.1744 -0.6077 -0.4825 17320TIP3 H1 8534 2.803 8.295 9.057 -1.0437 -1.1766 0.0280 17320TIP3 H2 8535 2.906 8.229 8.968 -1.2548 1.0595 -1.9823 17321TIP3 OH2 8536 0.121 11.352 1.892 -0.3713 -0.4413 -0.1529 17321TIP3 H1 8537 0.048 11.401 1.930 0.6230 0.4929 0.6312 17321TIP3 H2 8538 0.198 11.403 1.916 0.3745 0.0421 -3.2207 17322TIP3 OH2 8539 3.029 5.446 9.343 0.3232 -0.4629 0.7897 17322TIP3 H1 8540 3.037 5.354 9.369 2.4395 0.1101 2.4150 17322TIP3 H2 8541 3.002 5.491 9.423 1.2123 0.5649 0.5342 17323TIP3 OH2 8542 0.160 1.116 2.108 -0.0991 -0.4978 0.0628 17323TIP3 H1 8543 0.163 1.171 2.031 0.2763 -1.2369 -0.4677 17323TIP3 H2 8544 0.113 1.037 2.080 1.4947 -1.4975 0.0848 17324TIP3 OH2 8545 7.286 2.200 4.140 0.0047 -0.1942 0.5846 17324TIP3 H1 8546 7.227 2.201 4.065 -0.4738 1.8371 0.9209 17324TIP3 H2 8547 7.374 2.208 4.103 -0.1178 -0.6108 0.1983 17325TIP3 OH2 8548 9.615 11.244 9.311 -0.2632 0.7841 0.0662 17325TIP3 H1 8549 9.631 11.258 9.218 -1.6453 -0.1737 -0.3538 17325TIP3 H2 8550 9.679 11.178 9.337 -0.0173 0.8885 -0.2629 17326TIP3 OH2 8551 3.895 5.021 1.663 -0.0618 -0.2235 -0.2148 17326TIP3 H1 8552 3.975 5.008 1.613 -0.2433 -1.7759 -0.1446 17326TIP3 H2 8553 3.925 5.059 1.746 0.7045 -1.4420 0.0961 17327TIP3 OH2 8554 3.934 4.248 12.116 -0.0315 0.0308 0.6039 17327TIP3 H1 8555 3.932 4.274 12.208 1.5435 0.2024 0.6307 17327TIP3 H2 8556 3.875 4.309 12.072 -2.0247 -1.0294 1.6808 17328TIP3 OH2 8557 3.534 11.370 1.383 -0.6727 0.4334 0.0485 17328TIP3 H1 8558 3.517 11.295 1.327 1.3890 0.3664 -0.5692 17328TIP3 H2 8559 3.616 11.349 1.428 1.6544 3.3905 -2.3157 17329TIP3 OH2 8560 1.717 4.460 10.706 0.4485 0.4078 0.3685 17329TIP3 H1 8561 1.669 4.519 10.765 -2.1623 0.0667 -1.2456 17329TIP3 H2 8562 1.734 4.513 10.628 1.7420 0.1632 0.4644 17330TIP3 OH2 8563 1.467 9.304 2.371 -0.1419 0.1421 0.3936 17330TIP3 H1 8564 1.392 9.345 2.327 -0.4674 -0.1029 0.7156 17330TIP3 H2 8565 1.543 9.348 2.335 -0.4029 -0.0828 -0.4566 17331TIP3 OH2 8566 11.468 6.480 11.163 0.2322 0.2073 0.4293 17331TIP3 H1 8567 11.550 6.525 11.183 -0.9495 2.6607 0.1717 17331TIP3 H2 8568 11.420 6.478 11.246 -0.2151 0.5083 0.1810 17332TIP3 OH2 8569 4.465 8.313 11.110 -0.1919 0.3821 -0.5051 17332TIP3 H1 8570 4.544 8.290 11.159 -0.0905 0.0672 -0.8052 17332TIP3 H2 8571 4.472 8.407 11.095 0.3832 0.2716 -0.9686 17333TIP3 OH2 8572 2.458 8.718 2.425 -0.3402 -0.0497 0.1097 17333TIP3 H1 8573 2.536 8.702 2.478 0.6850 3.3980 -0.0858 17333TIP3 H2 8574 2.488 8.711 2.335 -0.6347 -0.1550 0.0182 17334TIP3 OH2 8575 3.993 7.537 9.134 -0.2850 0.1691 -1.0101 17334TIP3 H1 8576 3.965 7.493 9.215 -0.9650 2.1194 -0.1311 17334TIP3 H2 8577 4.001 7.466 9.070 0.1767 -1.4249 0.7245 17335TIP3 OH2 8578 4.700 5.936 12.048 -0.0165 0.5179 -0.5180 17335TIP3 H1 8579 4.638 5.982 12.105 -1.2156 -0.2363 -1.1696 17335TIP3 H2 8580 4.646 5.901 11.977 0.7519 -2.1643 0.0956 17336TIP3 OH2 8581 8.924 4.662 4.488 0.1177 0.0107 -0.2539 17336TIP3 H1 8582 8.848 4.638 4.435 -0.3750 -0.1502 0.5128 17336TIP3 H2 8583 8.896 4.647 4.579 2.1257 -3.2543 -0.0294 17337TIP3 OH2 8584 10.835 11.865 0.077 -0.0108 -0.2029 -0.4585 17337TIP3 H1 8585 10.787 11.790 0.113 0.5985 -0.8835 -1.0455 17337TIP3 H2 8586 10.885 11.829 0.004 2.1444 0.2793 0.7133 17338TIP3 OH2 8587 7.251 10.181 0.476 -0.4342 -0.0816 -0.1098 17338TIP3 H1 8588 7.201 10.213 0.401 1.3863 0.0015 -1.3647 17338TIP3 H2 8589 7.326 10.135 0.437 0.5319 -0.1195 1.6681 17339TIP3 OH2 8590 6.694 4.040 3.678 0.2227 0.1523 -0.0023 17339TIP3 H1 8591 6.632 4.102 3.641 -1.9928 -0.5634 2.2116 17339TIP3 H2 8592 6.758 4.094 3.724 1.1399 0.8875 -2.0397 17340TIP3 OH2 8593 11.841 9.037 3.341 0.4805 0.0249 0.2114 17340TIP3 H1 8594 11.819 8.973 3.273 -1.0848 -1.1199 1.7046 17340TIP3 H2 8595 11.763 9.041 3.396 0.9575 2.4310 0.8194 17341TIP3 OH2 8596 5.515 11.007 11.128 0.2564 -0.1529 0.0038 17341TIP3 H1 8597 5.601 11.026 11.091 -0.4167 -0.5949 -1.8887 17341TIP3 H2 8598 5.496 11.083 11.183 0.7034 1.2872 -1.7164 17342TIP3 OH2 8599 8.298 11.716 8.606 0.3008 -0.4890 0.4207 17342TIP3 H1 8600 8.297 11.650 8.675 0.9563 -0.3992 0.5250 17342TIP3 H2 8601 8.301 11.667 8.524 -0.7790 -0.5999 0.4394 17343TIP3 OH2 8602 3.757 4.662 8.876 0.6182 -0.2014 0.6968 17343TIP3 H1 8603 3.798 4.636 8.958 1.7734 1.1104 0.5647 17343TIP3 H2 8604 3.731 4.579 8.835 -1.4296 -0.8363 3.0467 17344TIP3 OH2 8605 10.962 3.870 11.755 -0.2848 -0.2299 -0.2216 17344TIP3 H1 8606 10.987 3.900 11.668 -3.2236 -0.4557 -1.2694 17344TIP3 H2 8607 10.873 3.838 11.744 -0.2448 -1.5994 2.6079 17345TIP3 OH2 8608 5.788 10.788 11.233 -0.1425 0.1625 -0.4106 17345TIP3 H1 8609 5.733 10.797 11.311 -1.0837 0.0194 -1.0477 17345TIP3 H2 8610 5.868 10.836 11.256 0.3534 -1.3596 1.3109 17346TIP3 OH2 8611 5.523 6.833 11.632 -0.1191 0.0540 0.2039 17346TIP3 H1 8612 5.447 6.883 11.602 0.6679 0.9853 -0.2603 17346TIP3 H2 8613 5.591 6.850 11.567 0.6756 -0.3035 0.9247 17347TIP3 OH2 8614 5.863 2.234 8.368 0.3824 0.1129 0.7125 17347TIP3 H1 8615 5.910 2.299 8.317 1.7664 -0.5456 1.0984 17347TIP3 H2 8616 5.811 2.186 8.304 0.4672 0.6506 0.2286 17348TIP3 OH2 8617 9.009 10.565 2.599 -0.1577 -0.0344 -0.4068 17348TIP3 H1 8618 9.068 10.609 2.538 0.4946 0.7550 0.7577 17348TIP3 H2 8619 9.062 10.550 2.677 -1.3981 0.3902 0.5455 17349TIP3 OH2 8620 1.251 5.095 9.484 -0.5657 0.0185 -0.9389 17349TIP3 H1 8621 1.227 5.188 9.476 -3.2936 -0.6268 -1.0207 17349TIP3 H2 8622 1.286 5.088 9.573 0.5604 1.2653 -1.2460 17350TIP3 OH2 8623 2.480 3.481 10.737 0.2879 -0.3157 0.0413 17350TIP3 H1 8624 2.487 3.432 10.655 0.0116 -1.1716 0.5245 17350TIP3 H2 8625 2.507 3.570 10.713 -1.9984 0.0433 -1.5331 17351TIP3 OH2 8626 0.877 2.427 2.294 0.6282 0.3446 0.2739 17351TIP3 H1 8627 0.909 2.373 2.366 -2.9874 -1.3442 0.8573 17351TIP3 H2 8628 0.862 2.365 2.223 0.6589 1.3682 -0.6426 17352TIP3 OH2 8629 1.206 7.298 3.531 0.0365 0.8859 0.4587 17352TIP3 H1 8630 1.213 7.379 3.480 -2.1110 0.6613 -0.3086 17352TIP3 H2 8631 1.144 7.245 3.481 -1.1092 0.1000 2.6179 17353TIP3 OH2 8632 1.808 0.194 0.791 -0.4803 0.3183 0.7391 17353TIP3 H1 8633 1.870 0.134 0.833 1.0689 1.2347 -0.1377 17353TIP3 H2 8634 1.802 0.163 0.701 -0.6655 0.7260 0.6078 17354TIP3 OH2 8635 4.438 6.189 4.899 0.1232 0.0550 -0.3363 17354TIP3 H1 8636 4.472 6.176 4.988 -1.4844 -1.0971 0.1521 17354TIP3 H2 8637 4.406 6.279 4.898 1.4998 0.5795 -0.2638 17355TIP3 OH2 8638 8.859 0.740 8.838 0.2442 0.1544 0.5151 17355TIP3 H1 8639 8.915 0.736 8.916 0.5896 1.8470 0.4152 17355TIP3 H2 8640 8.887 0.667 8.784 1.9530 0.5718 0.7713 17356TIP3 OH2 8641 11.672 1.862 10.509 0.3464 0.3064 0.3914 17356TIP3 H1 8642 11.648 1.771 10.526 1.7240 -0.1751 -0.0792 17356TIP3 H2 8643 11.766 1.866 10.530 -0.1770 2.2060 2.6687 17357TIP3 OH2 8644 10.541 4.418 8.665 0.3524 -0.0298 0.1840 17357TIP3 H1 8645 10.464 4.402 8.719 0.6408 2.5494 1.5421 17357TIP3 H2 8646 10.508 4.412 8.575 -1.6511 1.5773 0.7142 17358TIP3 OH2 8647 6.610 8.961 11.860 0.5053 -0.2267 -0.0993 17358TIP3 H1 8648 6.572 8.938 11.944 1.0100 0.4466 0.3276 17358TIP3 H2 8649 6.699 8.991 11.881 0.7867 -0.4541 -0.9176 17359TIP3 OH2 8650 9.931 5.582 12.025 0.2974 0.2184 -0.0662 17359TIP3 H1 8651 9.848 5.538 12.010 0.0023 0.8194 -0.2526 17359TIP3 H2 8652 9.997 5.525 11.986 -0.0814 -0.0130 -0.3706 17360TIP3 OH2 8653 7.234 1.996 9.710 0.0279 -0.5751 0.6820 17360TIP3 H1 8654 7.145 2.006 9.744 -0.2311 -3.5848 1.1283 17360TIP3 H2 8655 7.260 2.085 9.687 -2.2869 0.7090 2.5054 17361TIP3 OH2 8656 7.098 11.252 11.262 -0.2293 -0.2403 -0.4048 17361TIP3 H1 8657 7.165 11.320 11.256 -1.8366 1.3410 -1.6480 17361TIP3 H2 8658 7.128 11.183 11.203 -0.2563 0.9904 -1.9055 17362TIP3 OH2 8659 5.717 8.580 1.549 -0.1360 -0.0391 0.0660 17362TIP3 H1 8660 5.772 8.541 1.481 -2.3312 -2.4451 -0.5119 17362TIP3 H2 8661 5.765 8.567 1.630 1.9732 1.7688 -0.7945 17363TIP3 OH2 8662 3.082 2.286 1.419 0.1517 0.2105 -0.0250 17363TIP3 H1 8663 3.063 2.314 1.508 -2.4020 -0.7949 -0.1736 17363TIP3 H2 8664 3.127 2.361 1.380 1.0344 0.7959 1.9647 17364TIP3 OH2 8665 3.334 4.230 10.998 0.0503 -0.3498 0.2722 17364TIP3 H1 8666 3.331 4.198 11.089 -1.8553 0.8963 0.6935 17364TIP3 H2 8667 3.424 4.262 10.988 -0.3811 1.9817 2.6708 17365TIP3 OH2 8668 3.035 4.787 4.603 0.0509 -0.1090 0.0770 17365TIP3 H1 8669 2.956 4.740 4.575 0.1861 0.4255 -1.2978 17365TIP3 H2 8670 3.106 4.724 4.590 -0.0765 -0.4030 0.7796 17366TIP3 OH2 8671 10.637 7.107 1.609 -0.0519 -0.1855 0.5477 17366TIP3 H1 8672 10.722 7.075 1.640 0.4183 -0.1394 -0.6408 17366TIP3 H2 8673 10.630 7.195 1.647 0.1266 -0.4366 1.1796 17367TIP3 OH2 8674 10.176 9.119 3.475 0.2532 -0.0283 0.2410 17367TIP3 H1 8675 10.083 9.098 3.471 0.2620 -0.3301 1.3507 17367TIP3 H2 8676 10.179 9.214 3.483 0.0916 0.0864 -0.8568 17368TIP3 OH2 8677 0.982 4.392 1.183 0.0412 -0.8950 -0.0073 17368TIP3 H1 8678 1.019 4.474 1.217 0.1818 -1.3998 1.1010 17368TIP3 H2 8679 1.050 4.327 1.197 -0.3521 -1.3522 -0.1786 17369TIP3 OH2 8680 11.350 3.624 4.337 0.6086 -0.2167 -0.0533 17369TIP3 H1 8681 11.340 3.529 4.343 0.2616 -0.3991 -2.4391 17369TIP3 H2 8682 11.276 3.659 4.386 -0.1708 -1.2222 -0.4674 17370TIP3 OH2 8683 8.625 7.364 1.563 0.1787 -0.2623 0.1905 17370TIP3 H1 8684 8.565 7.307 1.611 -0.2589 1.0839 1.3004 17370TIP3 H2 8685 8.569 7.417 1.507 0.6654 -1.6209 -1.7047 17371TIP3 OH2 8686 4.671 0.815 8.460 0.2510 -0.9448 0.3587 17371TIP3 H1 8687 4.699 0.738 8.411 -0.8416 -0.6407 -0.8151 17371TIP3 H2 8688 4.641 0.876 8.393 -0.1430 -0.0231 1.3464 17372TIP3 OH2 8689 3.882 11.635 9.521 0.1008 0.2730 -0.0661 17372TIP3 H1 8690 3.817 11.702 9.503 0.0717 0.2931 0.1116 17372TIP3 H2 8691 3.861 11.604 9.609 0.4837 0.4563 0.0934 17373TIP3 OH2 8692 7.037 9.223 1.069 0.2218 0.2493 0.3331 17373TIP3 H1 8693 6.990 9.241 1.150 -1.4679 1.9629 -0.9423 17373TIP3 H2 8694 7.060 9.309 1.033 2.9836 -0.4901 0.0561 17374TIP3 OH2 8695 5.844 2.911 12.115 0.3804 -0.8354 -0.6784 17374TIP3 H1 8696 5.782 2.920 12.186 -0.4514 1.0058 -1.5715 17374TIP3 H2 8697 5.928 2.937 12.152 -0.3657 1.9452 -0.7709 17375TIP3 OH2 8698 10.497 0.192 9.535 0.6055 -0.4482 -0.2191 17375TIP3 H1 8699 10.508 0.262 9.471 -0.6087 0.7268 0.8031 17375TIP3 H2 8700 10.462 0.235 9.612 -0.8390 -2.2848 0.2319 17376TIP3 OH2 8701 9.776 0.583 11.139 -0.0765 -0.6137 -0.4225 17376TIP3 H1 8702 9.831 0.606 11.064 -0.4616 0.5845 -0.3667 17376TIP3 H2 8703 9.764 0.666 11.186 -0.7328 -1.1369 0.3609 17377TIP3 OH2 8704 1.021 10.471 10.232 -0.3003 0.9774 0.2371 17377TIP3 H1 8705 1.102 10.508 10.198 -0.4420 0.9049 -0.1958 17377TIP3 H2 8706 1.018 10.383 10.194 0.1181 0.4490 1.3827 17378TIP3 OH2 8707 6.151 9.166 0.353 0.3638 0.9586 0.1728 17378TIP3 H1 8708 6.084 9.219 0.397 0.6411 -0.3275 2.2581 17378TIP3 H2 8709 6.166 9.092 0.412 0.6705 -0.9725 -2.1781 17379TIP3 OH2 8710 9.566 10.899 10.823 -0.2995 -0.3064 -0.1968 17379TIP3 H1 8711 9.604 10.950 10.751 -1.7699 0.6944 -0.2877 17379TIP3 H2 8712 9.551 10.963 10.893 -3.4435 -0.2270 -0.7953 17380TIP3 OH2 8713 7.750 0.152 8.674 -0.5638 -0.6378 -0.0334 17380TIP3 H1 8714 7.698 0.125 8.750 -1.6021 1.8103 0.2251 17380TIP3 H2 8715 7.743 0.079 8.613 -1.4148 -1.8105 1.4048 17381TIP3 OH2 8716 5.833 4.019 12.077 0.7982 0.0486 -0.2808 17381TIP3 H1 8717 5.875 3.967 12.146 -2.0895 -0.5758 1.1665 17381TIP3 H2 8718 5.794 4.092 12.124 1.9435 1.7575 -1.8631 17382TIP3 OH2 8719 1.877 9.056 1.026 -0.7797 0.1728 -0.0292 17382TIP3 H1 8720 1.888 9.140 1.071 -0.7410 0.5062 -0.6365 17382TIP3 H2 8721 1.792 9.062 0.983 -0.3968 0.2727 -0.8087 17383TIP3 OH2 8722 4.242 1.715 2.734 0.1983 0.2234 -0.1270 17383TIP3 H1 8723 4.335 1.724 2.756 -0.2564 1.9040 1.3621 17383TIP3 H2 8724 4.238 1.733 2.640 1.1553 2.2005 0.1624 17384TIP3 OH2 8725 5.395 10.721 9.869 0.7097 0.2198 0.0844 17384TIP3 H1 8726 5.384 10.642 9.922 1.3413 -0.4739 -0.7943 17384TIP3 H2 8727 5.326 10.780 9.900 -0.5679 -1.1242 -0.0822 17385TIP3 OH2 8728 7.040 7.327 3.324 -0.0078 -0.5576 0.6913 17385TIP3 H1 8729 7.112 7.268 3.301 -0.4932 -1.0040 0.2878 17385TIP3 H2 8730 7.084 7.408 3.351 0.6489 -0.8282 0.4739 17386TIP3 OH2 8731 2.480 5.069 0.946 0.1841 -0.5266 -0.1560 17386TIP3 H1 8732 2.401 5.123 0.941 0.5412 0.0636 0.3669 17386TIP3 H2 8733 2.453 4.983 0.913 -0.6798 -0.3391 0.0443 17387TIP3 OH2 8734 5.012 6.377 9.220 -0.2175 0.4208 0.4831 17387TIP3 H1 8735 5.034 6.307 9.281 -2.3518 0.3912 1.2869 17387TIP3 H2 8736 5.067 6.359 9.143 -0.1030 -1.6374 0.9825 17388TIP3 OH2 8737 1.489 4.754 9.646 0.1058 -0.1033 0.2341 17388TIP3 H1 8738 1.406 4.786 9.682 -0.8474 0.7366 -2.4173 17388TIP3 H2 8739 1.464 4.713 9.563 2.2280 -1.0510 0.0082 17389TIP3 OH2 8740 7.281 8.641 2.138 0.1332 0.3547 -0.2927 17389TIP3 H1 8741 7.196 8.670 2.173 -0.4171 0.1018 -1.3639 17389TIP3 H2 8742 7.262 8.557 2.097 0.7615 0.6097 -1.1179 17390TIP3 OH2 8743 6.426 3.344 4.578 -0.0428 -0.5985 0.3622 17390TIP3 H1 8744 6.361 3.281 4.547 -0.1422 -0.4569 0.2834 17390TIP3 H2 8745 6.386 3.384 4.656 -0.3547 0.0020 -0.0954 17391TIP3 OH2 8746 4.192 0.890 3.140 -0.5723 -0.6055 -0.1590 17391TIP3 H1 8747 4.145 0.970 3.164 0.8355 0.4421 -0.7627 17391TIP3 H2 8748 4.158 0.867 3.054 0.4624 0.5253 -0.8879 17392TIP3 OH2 8749 11.774 0.363 2.699 0.0417 0.5950 -0.0263 17392TIP3 H1 8750 11.739 0.380 2.786 -0.1542 1.1111 -0.1984 17392TIP3 H2 8751 11.784 0.450 2.660 0.0828 0.3660 -0.5339 17393TIP3 OH2 8752 7.470 2.323 1.729 0.0729 -0.4242 -0.0601 17393TIP3 H1 8753 7.463 2.313 1.634 -2.1007 -0.0649 0.0238 17393TIP3 H2 8754 7.558 2.360 1.742 -0.1132 0.8804 -2.0576 17394TIP3 OH2 8755 0.050 7.292 0.003 0.6228 -0.2123 -0.6325 17394TIP3 H1 8756 -0.030 7.240 -0.011 1.3003 -1.2331 -0.8238 17394TIP3 H2 8757 0.018 7.379 0.026 -0.6199 -1.2681 2.1671 17395TIP3 OH2 8758 7.632 8.041 4.155 -0.3258 -0.1422 -0.1470 17395TIP3 H1 8759 7.672 8.127 4.165 2.0364 -1.2216 0.2954 17395TIP3 H2 8760 7.563 8.038 4.221 0.1353 1.0891 0.4176 17396TIP3 OH2 8761 9.975 8.158 12.462 -0.0769 -0.1847 0.5307 17396TIP3 H1 8762 9.925 8.149 12.381 -0.5780 1.1536 0.6632 17396TIP3 H2 8763 10.039 8.228 12.443 -0.1902 0.1316 1.2764 17397TIP3 OH2 8764 3.001 0.141 10.191 0.8353 -0.3309 0.0476 17397TIP3 H1 8765 3.035 0.065 10.144 -0.6261 -0.4177 -0.9305 17397TIP3 H2 8766 2.906 0.134 10.182 0.6543 1.2902 0.4546 17398TIP3 OH2 8767 1.520 4.610 2.648 -0.1970 -0.6532 0.3101 17398TIP3 H1 8768 1.468 4.688 2.631 1.6149 0.6161 0.3852 17398TIP3 H2 8769 1.597 4.641 2.695 1.1890 -2.2768 -0.7430 17399TIP3 OH2 8770 6.169 10.213 0.836 -0.1846 0.5161 0.3970 17399TIP3 H1 8771 6.245 10.250 0.791 1.1782 -1.3389 1.0688 17399TIP3 H2 8772 6.149 10.133 0.788 -1.0033 0.3718 0.9532 17400TIP3 OH2 8773 0.496 6.747 1.275 0.3140 -0.1075 -0.4220 17400TIP3 H1 8774 0.475 6.813 1.341 -1.7485 -2.2699 1.2680 17400TIP3 H2 8775 0.578 6.708 1.306 0.0371 -0.2256 0.1895 17401TIP3 OH2 8776 11.817 10.504 12.175 0.4486 0.9352 -0.2685 17401TIP3 H1 8777 11.755 10.559 12.127 -0.6040 -0.9195 -1.1737 17401TIP3 H2 8778 11.793 10.515 12.267 -0.5568 1.0663 -0.5355 17402TIP3 OH2 8779 4.931 11.876 8.443 0.4508 0.1765 -0.0069 17402TIP3 H1 8780 4.885 11.812 8.388 -0.2182 -0.0050 0.7348 17402TIP3 H2 8781 5.023 11.866 8.420 0.2076 -0.0667 -0.9057 17403TIP3 OH2 8782 6.822 6.055 12.985 0.3253 0.1816 0.2942 17403TIP3 H1 8783 6.843 5.962 12.973 0.1591 0.2712 -0.8453 17403TIP3 H2 8784 6.905 6.094 13.014 0.8120 -0.0750 -0.7013 17404TIP3 OH2 8785 3.091 6.280 3.655 0.4738 0.0588 -0.5877 17404TIP3 H1 8786 3.096 6.248 3.565 -1.7922 -1.7710 -0.1829 17404TIP3 H2 8787 3.034 6.357 3.650 -1.1162 -1.0628 -0.5768 17405TIP3 OH2 8788 6.667 4.506 1.486 0.9439 0.3485 -0.1936 17405TIP3 H1 8789 6.643 4.461 1.567 3.6475 0.5097 0.7725 17405TIP3 H2 8790 6.582 4.526 1.445 -0.6273 1.2770 3.1104 17406TIP3 OH2 8791 11.563 3.814 11.563 -0.5179 -0.4940 0.3683 17406TIP3 H1 8792 11.636 3.765 11.525 -0.3738 0.5768 -0.8380 17406TIP3 H2 8793 11.525 3.861 11.488 -1.9982 -0.4740 1.1017 17407TIP3 OH2 8794 4.935 11.150 3.659 0.1516 0.2830 0.5764 17407TIP3 H1 8795 4.948 11.057 3.673 1.3301 -0.0935 -2.2243 17407TIP3 H2 8796 4.914 11.158 3.566 -1.8578 2.6811 1.1180 17408TIP3 OH2 8797 2.312 1.190 0.619 -0.9109 -0.0326 0.6318 17408TIP3 H1 8798 2.330 1.182 0.525 -0.8443 -0.2387 0.6616 17408TIP3 H2 8799 2.393 1.226 0.655 -1.5231 1.7338 0.3638 17409TIP3 OH2 8800 6.255 9.080 4.080 0.1377 -0.1718 0.1624 17409TIP3 H1 8801 6.250 8.993 4.040 -1.9041 -0.2933 0.5725 17409TIP3 H2 8802 6.181 9.082 4.141 0.8815 1.4163 1.0561 17410TIP3 OH2 8803 10.394 6.005 4.429 0.1699 0.7750 -0.0326 17410TIP3 H1 8804 10.473 5.967 4.469 0.3946 0.4686 -0.7627 17410TIP3 H2 8805 10.416 6.097 4.416 -0.1717 1.0511 1.2204 17411TIP3 OH2 8806 11.752 7.640 10.001 -0.6277 0.4013 -0.0015 17411TIP3 H1 8807 11.752 7.590 10.083 0.3605 -0.1723 -0.3309 17411TIP3 H2 8808 11.660 7.642 9.975 -1.2238 2.0548 1.9705 17412TIP3 OH2 8809 9.722 7.276 1.030 0.1660 0.5622 -0.1841 17412TIP3 H1 8810 9.701 7.248 0.940 0.5895 -1.3041 0.2466 17412TIP3 H2 8811 9.659 7.229 1.085 -1.1274 2.8966 0.4486 17413TIP3 OH2 8812 7.907 5.165 12.401 -0.2052 -0.2014 0.3306 17413TIP3 H1 8813 7.816 5.195 12.409 0.2677 1.5097 -0.1783 17413TIP3 H2 8814 7.909 5.081 12.447 -1.7038 0.4522 1.6965 17414TIP3 OH2 8815 8.538 0.978 8.806 -0.3499 -0.2401 0.2612 17414TIP3 H1 8816 8.599 1.052 8.815 -1.1798 0.7524 -1.7857 17414TIP3 H2 8817 8.569 0.915 8.871 2.6521 0.3530 -0.4131 17415TIP3 OH2 8818 0.591 3.388 4.705 0.4571 0.0221 -0.1511 17415TIP3 H1 8819 0.523 3.442 4.663 -0.7579 -1.8658 -0.7494 17415TIP3 H2 8820 0.673 3.422 4.671 -0.2879 1.2525 -0.7852 17416TIP3 OH2 8821 1.553 3.307 12.654 0.1016 0.6511 0.0368 17416TIP3 H1 8822 1.544 3.212 12.656 -0.9661 0.7418 0.4664 17416TIP3 H2 8823 1.623 3.324 12.591 -0.4363 -0.3756 -0.8803 17417TIP3 OH2 8824 2.743 9.913 11.496 -0.3892 0.0336 0.1230 17417TIP3 H1 8825 2.700 9.870 11.569 -2.8528 0.9857 -0.6582 17417TIP3 H2 8826 2.798 9.981 11.536 -1.3900 0.2708 1.1293 17418TIP3 OH2 8827 1.909 7.644 4.024 0.0460 0.4219 0.1774 17418TIP3 H1 8828 1.818 7.614 4.032 0.3095 -0.7469 -1.0627 17418TIP3 H2 8829 1.960 7.564 4.016 1.0723 1.1226 -0.3304 17419TIP3 OH2 8830 2.300 7.583 12.372 0.6379 -0.1349 -0.4356 17419TIP3 H1 8831 2.386 7.583 12.413 -0.1713 -0.4086 1.3228 17419TIP3 H2 8832 2.276 7.490 12.365 1.3814 -0.2296 -3.0085 17420TIP3 OH2 8833 10.986 6.463 12.602 -0.3171 -0.7902 -0.4565 17420TIP3 H1 8834 11.027 6.398 12.544 0.5550 0.4335 -1.2428 17420TIP3 H2 8835 10.893 6.460 12.579 -0.4545 -2.3590 0.1320 17421TIP3 OH2 8836 10.206 11.659 1.791 0.4506 0.0411 -0.7486 17421TIP3 H1 8837 10.279 11.599 1.777 0.3184 -0.2020 -0.4205 17421TIP3 H2 8838 10.139 11.604 1.833 0.6591 0.6241 0.3818 17422TIP3 OH2 8839 6.659 9.651 3.072 0.1216 0.1846 -0.1947 17422TIP3 H1 8840 6.633 9.694 2.990 -0.6810 -1.8926 -1.1127 17422TIP3 H2 8841 6.727 9.707 3.108 1.9861 0.1767 -3.3390 17423TIP3 OH2 8842 9.902 5.320 10.749 -0.2253 0.5996 -0.2432 17423TIP3 H1 8843 9.830 5.378 10.726 -2.2175 -1.9250 -0.7973 17423TIP3 H2 8844 9.974 5.379 10.771 -2.0592 3.2338 -0.8312 17424TIP3 OH2 8845 0.096 4.673 9.340 -0.4169 0.4593 0.6004 17424TIP3 H1 8846 0.129 4.585 9.321 -0.3098 0.4360 0.8998 17424TIP3 H2 8847 0.090 4.678 9.435 -0.8408 0.6263 0.5689 17425TIP3 OH2 8848 4.759 2.374 9.125 0.2982 -0.8099 0.2028 17425TIP3 H1 8849 4.832 2.313 9.133 0.7920 -0.0889 1.5891 17425TIP3 H2 8850 4.794 2.458 9.156 -1.1871 -0.5268 1.2405 17426TIP3 OH2 8851 6.170 6.216 12.936 0.2723 0.3023 -0.1033 17426TIP3 H1 8852 6.186 6.266 13.016 1.7491 1.6069 -1.1493 17426TIP3 H2 8853 6.180 6.280 12.865 0.9709 -1.1972 -1.4322 17427TIP3 OH2 8854 1.904 8.242 8.970 0.3473 -0.0246 0.1603 17427TIP3 H1 8855 1.813 8.243 8.999 0.7213 0.2841 1.3996 17427TIP3 H2 8856 1.950 8.293 9.036 1.6361 -1.2785 0.2789 17428TIP3 OH2 8857 10.885 8.133 3.774 -0.6659 0.3494 0.1248 17428TIP3 H1 8858 10.929 8.049 3.783 0.2357 0.5166 -2.0713 17428TIP3 H2 8859 10.813 8.129 3.838 0.1710 -1.5021 1.0413 17429TIP3 OH2 8860 3.674 6.466 0.448 -0.1811 0.3878 0.0677 17429TIP3 H1 8861 3.580 6.478 0.464 -0.1754 1.5271 -0.5949 17429TIP3 H2 8862 3.679 6.395 0.385 -0.6450 0.6385 -0.2636 17430TIP3 OH2 8863 10.159 8.804 11.875 -0.1076 0.5135 -0.5614 17430TIP3 H1 8864 10.106 8.731 11.841 0.1405 1.0050 -2.0605 17430TIP3 H2 8865 10.245 8.765 11.893 0.2230 0.5355 -1.9735 17431TIP3 OH2 8866 11.267 4.043 11.008 -0.1943 -0.2999 0.0206 17431TIP3 H1 8867 11.352 4.005 10.989 -1.0419 -0.9007 -3.1256 17431TIP3 H2 8868 11.205 3.992 10.956 -2.1296 1.8430 0.0417 17432TIP3 OH2 8869 10.870 4.170 12.218 0.3121 0.1957 -0.3240 17432TIP3 H1 8870 10.835 4.234 12.279 0.4991 0.1303 -0.1443 17432TIP3 H2 8871 10.794 4.122 12.186 0.1594 0.5758 -0.5433 17433TIP3 OH2 8872 0.162 6.879 12.756 -0.1117 -0.8047 0.0316 17433TIP3 H1 8873 0.103 6.859 12.829 -0.5978 -1.1411 -0.4487 17433TIP3 H2 8874 0.104 6.894 12.681 0.3512 0.2021 -0.1378 17434TIP3 OH2 8875 4.862 1.464 11.124 0.7318 -0.1400 -0.2107 17434TIP3 H1 8876 4.830 1.380 11.155 0.9722 -1.0546 -2.2704 17434TIP3 H2 8877 4.810 1.529 11.171 1.6971 -1.3317 2.7080 17435TIP3 OH2 8878 10.973 10.131 4.559 -0.6053 0.1459 -0.5358 17435TIP3 H1 8879 11.022 10.131 4.641 -0.0530 2.4747 -0.7816 17435TIP3 H2 8880 11.025 10.076 4.500 0.2229 0.3002 0.0339 17436TIP3 OH2 8881 10.274 7.785 0.592 0.1618 -0.1752 0.8865 17436TIP3 H1 8882 10.277 7.878 0.612 2.5041 0.1790 -0.6543 17436TIP3 H2 8883 10.346 7.747 0.644 1.0279 -0.6063 -0.5784 17437TIP3 OH2 8884 4.195 7.945 2.847 -0.3191 0.2623 0.2897 17437TIP3 H1 8885 4.251 7.884 2.895 -1.8584 0.3024 2.3141 17437TIP3 H2 8886 4.207 8.029 2.891 -2.7832 0.0105 1.6354 17438TIP3 OH2 8887 4.098 8.031 9.528 0.0635 -0.0665 -0.4616 17438TIP3 H1 8888 4.066 8.090 9.596 -1.5915 0.0130 -1.2682 17438TIP3 H2 8889 4.193 8.031 9.539 0.4226 4.3822 -1.6569 17439TIP3 OH2 8890 0.127 3.307 2.601 -0.7231 0.1903 -0.1573 17439TIP3 H1 8891 0.217 3.339 2.609 -0.9168 0.6424 0.2591 17439TIP3 H2 8892 0.075 3.386 2.587 -0.6832 -0.2695 -4.0964 17440TIP3 OH2 8893 5.621 6.225 3.844 0.3558 0.4517 0.0196 17440TIP3 H1 8894 5.691 6.248 3.905 0.6707 0.8045 -0.4579 17440TIP3 H2 8895 5.613 6.302 3.787 0.9088 -0.3088 -1.1409 17441TIP3 OH2 8896 9.836 5.597 11.139 0.3824 -0.3100 0.1905 17441TIP3 H1 8897 9.927 5.622 11.128 0.4961 -1.1266 -0.9220 17441TIP3 H2 8898 9.824 5.588 11.233 0.4858 3.1814 0.6660 17442TIP3 OH2 8899 2.560 0.137 11.323 0.4064 0.1938 -0.6231 17442TIP3 H1 8900 2.655 0.138 11.323 0.4945 0.4004 2.5068 17442TIP3 H2 8901 2.536 0.213 11.269 1.9711 0.0133 -1.6318 17443TIP3 OH2 8902 2.344 2.106 3.424 -0.1627 -0.1821 0.5096 17443TIP3 H1 8903 2.278 2.037 3.424 -1.0687 0.6650 0.3933 17443TIP3 H2 8904 2.402 2.084 3.497 -1.6257 0.0469 1.7802 17444TIP3 OH2 8905 11.112 10.998 8.436 0.2033 0.5287 0.4415 17444TIP3 H1 8906 11.051 10.944 8.385 -0.3898 -0.7890 2.4472 17444TIP3 H2 8907 11.143 11.063 8.373 -1.0385 -0.5457 -1.4109 17445TIP3 OH2 8908 10.749 10.390 8.432 -0.8976 0.1059 0.0470 17445TIP3 H1 8909 10.696 10.446 8.375 0.2749 2.1250 0.8369 17445TIP3 H2 8910 10.823 10.363 8.377 0.2206 2.0332 0.4986 17446TIP3 OH2 8911 7.777 4.794 2.533 0.0211 -0.1505 0.5665 17446TIP3 H1 8912 7.818 4.844 2.604 -1.6593 0.3131 1.2563 17446TIP3 H2 8913 7.792 4.703 2.557 1.4246 -0.0101 0.3124 17447TIP3 OH2 8914 4.073 3.571 2.591 0.4915 -0.0135 -0.4734 17447TIP3 H1 8915 4.128 3.564 2.669 0.6517 1.4513 -0.4231 17447TIP3 H2 8916 3.996 3.517 2.611 0.9426 -0.3810 0.3269 17448TIP3 OH2 8917 10.530 3.980 0.355 0.3920 -0.2294 0.1443 17448TIP3 H1 8918 10.536 4.075 0.340 -0.5557 -0.1929 -0.0901 17448TIP3 H2 8919 10.482 3.973 0.438 3.8034 -0.4623 2.3050 17449TIP3 OH2 8920 4.878 10.740 12.772 -0.3800 -0.3976 0.1089 17449TIP3 H1 8921 4.799 10.705 12.812 -1.0538 0.3666 -0.5202 17449TIP3 H2 8922 4.949 10.689 12.811 -1.2307 -1.6839 0.0524 17450TIP3 OH2 8923 2.282 10.764 1.844 -0.2349 0.0272 -0.1885 17450TIP3 H1 8924 2.306 10.806 1.927 -1.7540 0.1329 0.2280 17450TIP3 H2 8925 2.366 10.743 1.803 0.5527 0.0383 1.3365 17451TIP3 OH2 8926 8.463 1.400 11.616 -0.5729 0.2098 0.0225 17451TIP3 H1 8927 8.545 1.397 11.666 -1.0146 -0.1680 0.7419 17451TIP3 H2 8928 8.450 1.493 11.597 0.1517 0.2480 -0.3256 17452TIP3 OH2 8929 10.742 10.421 2.125 -0.3590 0.2050 0.3007 17452TIP3 H1 8930 10.743 10.509 2.163 1.2268 1.3795 -2.1451 17452TIP3 H2 8931 10.818 10.378 2.163 -0.7714 0.1106 1.0273 17453TIP3 OH2 8932 9.461 9.564 9.090 0.1959 0.0336 0.0410 17453TIP3 H1 8933 9.515 9.545 9.013 -0.8990 -0.7806 -0.5503 17453TIP3 H2 8934 9.441 9.657 9.083 0.6252 0.1035 -0.3205 17454TIP3 OH2 8935 1.441 7.897 10.648 -0.2419 0.4689 0.0198 17454TIP3 H1 8936 1.514 7.954 10.627 -0.2901 0.6963 0.4638 17454TIP3 H2 8937 1.459 7.865 10.737 -0.3726 0.0440 -0.1010 17455TIP3 OH2 8938 6.000 5.584 12.779 0.3349 0.1390 0.0860 17455TIP3 H1 8939 5.940 5.611 12.708 1.6419 0.1832 -1.0393 17455TIP3 H2 8940 6.086 5.581 12.738 1.9033 4.0512 2.5750 17456TIP3 OH2 8941 10.766 9.362 9.493 -0.0739 0.1567 -0.5181 17456TIP3 H1 8942 10.764 9.452 9.527 -0.5677 -0.5938 1.6035 17456TIP3 H2 8943 10.846 9.325 9.529 0.0387 -0.3154 -1.2477 17457TIP3 OH2 8944 9.455 9.122 4.986 -0.1086 0.1796 -0.1998 17457TIP3 H1 8945 9.368 9.162 4.985 0.6881 2.0443 0.4187 17457TIP3 H2 8946 9.511 9.185 4.942 1.2349 -0.1945 0.8927 17458TIP3 OH2 8947 9.373 0.873 10.973 -0.2040 0.6040 0.0648 17458TIP3 H1 8948 9.301 0.815 10.951 0.3316 -0.3343 0.7192 17458TIP3 H2 8949 9.430 0.872 10.895 -0.1982 0.2499 0.0745 17459TIP3 OH2 8950 1.918 4.191 12.419 0.0121 0.0971 0.1856 17459TIP3 H1 8951 1.920 4.128 12.491 1.8567 -0.3070 -0.1505 17459TIP3 H2 8952 1.943 4.274 12.460 1.9166 -0.2996 -0.0705 17460TIP3 OH2 8953 4.594 8.532 11.052 -0.1533 0.2606 -0.1185 17460TIP3 H1 8954 4.613 8.567 11.139 -1.6258 -0.6868 0.6389 17460TIP3 H2 8955 4.666 8.563 10.997 -0.0378 2.2660 1.0570 17461TIP3 OH2 8956 6.957 3.443 0.932 0.7845 0.4224 0.6460 17461TIP3 H1 8957 6.932 3.483 0.849 -1.2279 0.8474 1.3985 17461TIP3 H2 8958 6.995 3.514 0.983 0.6047 0.5265 0.6373 17462TIP3 OH2 8959 11.620 0.786 1.203 0.2001 -0.2119 0.3761 17462TIP3 H1 8960 11.568 0.728 1.259 -0.9550 0.0207 -0.4060 17462TIP3 H2 8961 11.555 0.840 1.158 1.2004 0.9950 0.3143 17463TIP3 OH2 8962 1.374 0.481 11.247 0.2907 0.1266 0.5598 17463TIP3 H1 8963 1.389 0.406 11.189 1.2101 2.2790 -2.2428 17463TIP3 H2 8964 1.396 0.449 11.334 0.6907 -2.8071 -0.4931 17464TIP3 OH2 8965 3.446 0.952 12.818 0.4469 -0.3965 -0.7822 17464TIP3 H1 8966 3.432 0.868 12.775 -0.3219 -0.4728 -0.4062 17464TIP3 H2 8967 3.540 0.969 12.809 0.5920 -1.2521 -0.9397 17465TIP3 OH2 8968 8.078 9.452 1.609 -0.0742 0.1590 0.4624 17465TIP3 H1 8969 8.120 9.381 1.560 -1.6211 -0.1087 -0.5449 17465TIP3 H2 8970 8.088 9.529 1.553 -1.9695 -0.1774 -0.3974 17466TIP3 OH2 8971 4.838 10.427 3.367 -0.2076 -0.1214 -0.2653 17466TIP3 H1 8972 4.905 10.485 3.330 -1.8543 1.8849 -0.2823 17466TIP3 H2 8973 4.792 10.391 3.291 0.3941 -0.9925 -0.2369 17467TIP3 OH2 8974 0.336 2.684 10.270 -0.0017 0.6175 0.2133 17467TIP3 H1 8975 0.368 2.594 10.260 1.0748 0.8655 1.2513 17467TIP3 H2 8976 0.357 2.726 10.186 -1.1742 -0.2605 -0.5624 17468TIP3 OH2 8977 8.893 0.190 5.173 0.5800 -0.2729 0.4237 17468TIP3 H1 8978 8.887 0.228 5.261 1.9456 0.2082 0.3398 17468TIP3 H2 8979 8.961 0.242 5.129 -1.2150 0.5594 -1.5007 17469TIP3 OH2 8980 11.131 9.368 12.355 -0.2078 -0.4084 0.1070 17469TIP3 H1 8981 11.217 9.364 12.312 0.5904 -0.0876 1.6210 17469TIP3 H2 8982 11.117 9.279 12.388 -0.5139 -0.4851 -0.2196 17470TIP3 OH2 8983 7.553 2.520 2.836 0.0745 -0.4847 -0.7013 17470TIP3 H1 8984 7.596 2.452 2.889 -0.1799 -1.8405 -2.1708 17470TIP3 H2 8985 7.611 2.532 2.762 1.5837 3.0255 0.8535 17471TIP3 OH2 8986 0.141 10.884 10.118 -0.1037 0.3168 -0.0822 17471TIP3 H1 8987 0.118 10.933 10.197 1.6359 -0.7729 1.1772 17471TIP3 H2 8988 0.059 10.842 10.091 -1.3607 2.8912 -0.5325 17472TIP3 OH2 8989 8.947 2.832 10.584 -0.1670 -0.2913 -0.1863 17472TIP3 H1 8990 8.986 2.834 10.497 0.8932 -0.7283 0.2634 17472TIP3 H2 8991 8.908 2.919 10.594 1.4828 0.4991 -0.3221 17473TIP3 OH2 8992 1.601 1.017 3.638 -0.0297 -0.2705 0.3088 17473TIP3 H1 8993 1.667 1.010 3.707 0.8908 1.9015 -0.2689 17473TIP3 H2 8994 1.561 1.102 3.651 -0.2630 -0.0594 -1.4416 17474TIP3 OH2 8995 1.744 11.436 11.802 -0.0206 0.4463 -0.1077 17474TIP3 H1 8996 1.663 11.487 11.799 0.7241 1.6424 -0.2373 17474TIP3 H2 8997 1.775 11.446 11.892 -0.1609 -0.2751 0.0317 17475TIP3 OH2 8998 3.184 9.863 12.583 0.2303 0.3501 -0.4240 17475TIP3 H1 8999 3.172 9.776 12.545 0.3202 0.9053 -1.7712 17475TIP3 H2 9000 3.255 9.902 12.532 -0.2328 1.4441 -0.2513 17476TIP3 OH2 9001 1.758 10.789 0.587 -0.0011 0.3669 0.2776 17476TIP3 H1 9002 1.833 10.819 0.638 -0.3671 0.2214 0.9169 17476TIP3 H2 9003 1.796 10.752 0.508 0.5565 0.9339 0.2733 17477TIP3 OH2 9004 6.297 6.764 1.022 -0.2185 0.2381 0.0514 17477TIP3 H1 9005 6.209 6.727 1.013 0.6370 -2.4043 1.4691 17477TIP3 H2 9006 6.331 6.766 0.932 -1.0728 -0.4938 -0.3102 17478TIP3 OH2 9007 6.972 6.232 10.774 0.3716 -0.8019 0.2185 17478TIP3 H1 9008 6.937 6.253 10.860 -0.6506 -1.3621 -0.0461 17478TIP3 H2 9009 7.035 6.162 10.790 -0.6923 -1.7471 0.3942 17479TIP3 OH2 9010 5.034 11.098 12.656 -1.0257 0.3827 -0.2906 17479TIP3 H1 9011 5.107 11.051 12.615 1.4987 1.1513 2.8589 17479TIP3 H2 9012 5.011 11.045 12.732 -2.8017 0.9212 -0.4047 17480TIP3 OH2 9013 0.892 4.630 0.900 -0.0884 -0.1443 0.2810 17480TIP3 H1 9014 0.939 4.630 0.984 -0.3460 -2.1012 0.4849 17480TIP3 H2 9015 0.931 4.701 0.850 0.0612 1.0875 2.0603 17481TIP3 OH2 9016 5.123 1.448 4.915 -0.1702 -0.1567 -0.5439 17481TIP3 H1 9017 5.189 1.457 4.984 1.0305 0.6813 -1.7481 17481TIP3 H2 9018 5.051 1.505 4.943 -0.0345 -0.4246 0.3823 17482TIP3 OH2 9019 5.481 8.430 2.055 0.1802 -0.2299 -0.4952 17482TIP3 H1 9020 5.558 8.390 2.095 -1.0037 -2.1400 0.0074 17482TIP3 H2 9021 5.440 8.480 2.125 0.8338 0.6772 -0.7293 17483TIP3 OH2 9022 11.325 9.177 1.007 0.0911 0.5254 0.6548 17483TIP3 H1 9023 11.346 9.186 1.100 0.6351 0.9823 0.4917 17483TIP3 H2 9024 11.247 9.230 0.995 0.2065 0.7290 0.7886 17484TIP3 OH2 9025 1.977 6.470 2.734 -0.1412 -0.2710 -0.6732 17484TIP3 H1 9026 1.986 6.557 2.695 -0.4441 -1.0261 -2.5522 17484TIP3 H2 9027 1.899 6.433 2.692 -0.1190 -1.3920 0.2206 17485TIP3 OH2 9028 11.620 0.578 4.317 0.0392 0.3041 -0.1794 17485TIP3 H1 9029 11.606 0.670 4.293 -0.2080 0.4433 0.4721 17485TIP3 H2 9030 11.649 0.536 4.236 -0.5410 0.8050 -0.6574 17486TIP3 OH2 9031 5.971 2.206 3.067 0.9962 0.1762 -0.6564 17486TIP3 H1 9032 6.006 2.295 3.072 0.2072 0.4647 0.4727 17486TIP3 H2 9033 5.960 2.189 2.974 1.0414 1.3220 -0.8865 17487TIP3 OH2 9034 6.029 1.604 2.988 0.3416 0.0164 -0.3496 17487TIP3 H1 9035 6.119 1.611 2.954 0.9654 -2.0178 0.7270 17487TIP3 H2 9036 6.037 1.546 3.063 -2.1054 -1.4472 -1.1206 17488TIP3 OH2 9037 3.148 2.819 12.461 -0.4990 -0.3433 -0.1481 17488TIP3 H1 9038 3.134 2.860 12.547 0.4416 1.5559 -0.8459 17488TIP3 H2 9039 3.213 2.751 12.478 -1.3056 -0.8994 0.8612 17489TIP3 OH2 9040 4.341 6.269 12.494 -0.2220 0.0305 0.1676 17489TIP3 H1 9041 4.378 6.356 12.481 -0.9915 0.3939 0.3262 17489TIP3 H2 9042 4.325 6.264 12.589 -1.0852 0.1099 0.0400 17490TIP3 OH2 9043 11.642 10.538 0.852 -0.1563 0.1887 0.2201 17490TIP3 H1 9044 11.650 10.444 0.835 -0.6825 0.1898 -0.0250 17490TIP3 H2 9045 11.733 10.570 0.849 -0.0759 -0.0870 -1.0080 17491TIP3 OH2 9046 8.360 3.350 1.323 -0.4921 -0.3894 0.0671 17491TIP3 H1 9047 8.325 3.333 1.235 -3.3853 -0.0588 1.0280 17491TIP3 H2 9048 8.404 3.434 1.316 -0.6739 -0.3789 -1.0839 17492TIP3 OH2 9049 8.951 8.611 1.888 -0.0236 0.2734 0.1613 17492TIP3 H1 9050 8.990 8.688 1.930 0.5813 0.6683 -1.0796 17492TIP3 H2 9051 8.904 8.646 1.813 -1.6650 -0.3542 0.8575 17493TIP3 OH2 9052 11.833 9.062 0.872 -0.6652 -0.7037 0.0416 17493TIP3 H1 9053 11.760 9.125 0.875 -1.2779 -1.4398 2.0250 17493TIP3 H2 9054 11.892 9.092 0.941 0.3522 -0.8036 -0.7744 17494TIP3 OH2 9055 6.348 6.841 1.580 -0.3552 -0.0104 0.1347 17494TIP3 H1 9056 6.290 6.873 1.650 -3.1324 -0.4579 -1.8104 17494TIP3 H2 9057 6.391 6.920 1.547 -0.7825 0.5182 0.8039 17495TIP3 OH2 9058 4.992 3.540 8.353 -0.4042 -0.4870 -0.1056 17495TIP3 H1 9059 5.039 3.497 8.425 -1.1253 -0.7304 0.2320 17495TIP3 H2 9060 5.041 3.620 8.338 -0.2414 -0.4264 0.6646 17496TIP3 OH2 9061 4.707 7.656 3.976 0.0055 -0.6484 -0.3064 17496TIP3 H1 9062 4.781 7.713 4.000 -2.9200 2.4436 2.6369 17496TIP3 H2 9063 4.683 7.685 3.888 -0.3302 1.6173 0.4521 17497TIP3 OH2 9064 4.291 11.082 12.885 -0.1270 0.3299 0.3064 17497TIP3 H1 9065 4.307 11.160 12.832 0.4957 0.4384 0.6469 17497TIP3 H2 9066 4.267 11.014 12.822 1.1034 0.3178 -0.1805 17498TIP3 OH2 9067 11.702 0.485 11.580 0.6205 -0.1675 0.0320 17498TIP3 H1 9068 11.738 0.454 11.497 0.3386 -1.9506 0.5529 17498TIP3 H2 9069 11.617 0.522 11.557 1.6756 1.8809 -0.8462 17499TIP3 OH2 9070 10.844 3.674 10.667 -0.2057 0.4498 -0.2307 17499TIP3 H1 9071 10.893 3.631 10.737 -2.0313 1.9224 2.1187 17499TIP3 H2 9072 10.765 3.620 10.657 -0.8604 1.2773 0.2790 17500TIP3 OH2 9073 8.203 11.068 12.024 0.4717 0.0161 0.0862 17500TIP3 H1 9074 8.253 11.138 11.982 -0.3491 1.8452 1.9769 17500TIP3 H2 9075 8.223 11.077 12.117 0.1732 -2.1708 0.4068 17501TIP3 OH2 9076 7.558 0.887 11.075 -0.5953 0.5880 -0.2486 17501TIP3 H1 9077 7.504 0.961 11.101 -1.4471 0.0399 -0.4263 17501TIP3 H2 9078 7.559 0.830 11.152 2.7579 2.2344 1.1243 17502TIP3 OH2 9079 2.731 10.819 2.849 -0.6415 0.1225 0.6830 17502TIP3 H1 9080 2.672 10.759 2.895 -1.8171 1.0137 0.3907 17502TIP3 H2 9081 2.809 10.824 2.905 0.1868 -2.8406 -0.0275 17503TIP3 OH2 9082 9.248 4.659 2.924 0.4322 0.6558 0.3344 17503TIP3 H1 9083 9.157 4.680 2.945 0.5052 0.4152 0.9215 17503TIP3 H2 9084 9.243 4.582 2.868 0.2671 0.7831 0.1714 17504TIP3 OH2 9085 1.263 1.361 12.176 -0.6219 -0.2593 -0.5240 17504TIP3 H1 9086 1.197 1.308 12.132 -2.0164 -0.1610 1.3219 17504TIP3 H2 9087 1.346 1.315 12.160 -1.3931 -1.4141 -1.3223 17505TIP3 OH2 9088 7.683 9.694 4.272 -0.7303 0.0998 -0.1316 17505TIP3 H1 9089 7.624 9.729 4.339 1.9290 4.7745 0.2318 17505TIP3 H2 9090 7.746 9.641 4.320 -0.6106 0.8872 0.6007 17506TIP3 OH2 9091 0.241 9.048 10.048 -0.5889 -0.1301 -0.6898 17506TIP3 H1 9092 0.265 8.963 10.010 -2.3753 -0.3791 -1.3879 17506TIP3 H2 9093 0.197 9.025 10.130 -0.6704 0.1381 -0.6575 17507TIP3 OH2 9094 0.949 1.383 12.918 -0.1612 0.6768 -0.3581 17507TIP3 H1 9095 0.863 1.387 12.877 0.5884 1.7070 -1.9289 17507TIP3 H2 9096 0.931 1.360 13.009 -2.1643 1.7964 -0.4141 17508TIP3 OH2 9097 5.494 7.361 12.091 -0.3624 0.2509 -0.0312 17508TIP3 H1 9098 5.501 7.323 12.178 0.4910 -1.5183 -0.8055 17508TIP3 H2 9099 5.569 7.420 12.083 0.9108 -1.3290 -0.3171 17509TIP3 OH2 9100 2.442 10.300 0.406 0.6289 0.0306 0.4601 17509TIP3 H1 9101 2.527 10.258 0.405 1.1481 1.0340 0.6277 17509TIP3 H2 9102 2.379 10.230 0.390 1.4513 -0.7913 0.7976 17510TIP3 OH2 9103 10.788 3.962 2.880 -0.0155 -0.3539 0.1095 17510TIP3 H1 9104 10.724 3.944 2.811 -0.1900 2.1078 -0.4590 17510TIP3 H2 9105 10.739 4.009 2.947 0.2960 -2.1730 1.7255 17511TIP3 OH2 9106 6.836 7.023 2.049 1.0588 0.4848 0.2487 17511TIP3 H1 9107 6.887 7.009 2.129 -0.1213 -0.7729 0.8019 17511TIP3 H2 9108 6.756 7.066 2.078 1.1406 1.1351 -0.4361 17512TIP3 OH2 9109 11.741 4.202 9.329 0.3894 0.5160 0.3395 17512TIP3 H1 9110 11.706 4.135 9.388 1.9651 -1.2938 -0.6728 17512TIP3 H2 9111 11.702 4.181 9.244 2.4218 -0.4347 -0.4228 17513TIP3 OH2 9112 5.901 4.476 12.944 -0.6391 0.5982 -0.3600 17513TIP3 H1 9113 5.964 4.532 12.987 1.0691 -0.9747 -0.6722 17513TIP3 H2 9114 5.839 4.452 13.012 -0.8213 2.0236 0.0008 17514TIP3 OH2 9115 7.785 0.236 0.460 0.7751 -0.6636 -0.1360 17514TIP3 H1 9116 7.777 0.329 0.480 -0.5701 -0.6064 -0.8691 17514TIP3 H2 9117 7.696 0.202 0.465 0.9579 -1.4855 -1.8842 17515TIP3 OH2 9118 2.301 7.545 8.644 0.0466 0.1332 0.3480 17515TIP3 H1 9119 2.373 7.546 8.707 0.8496 -1.2395 -0.4926 17515TIP3 H2 9120 2.270 7.454 8.645 -4.3584 1.3196 3.5558 17516TIP3 OH2 9121 0.367 9.631 8.891 -0.1054 0.4372 -0.1500 17516TIP3 H1 9122 0.447 9.674 8.859 -0.4180 0.2208 -1.2659 17516TIP3 H2 9123 0.330 9.693 8.953 -0.0241 1.3595 -0.9936 17517TIP3 OH2 9124 7.345 5.407 2.458 -0.1223 -0.6997 0.2298 17517TIP3 H1 9125 7.363 5.449 2.542 1.1734 -0.1014 -0.3205 17517TIP3 H2 9126 7.286 5.334 2.480 1.0054 -1.1967 1.7957 17518TIP3 OH2 9127 2.223 2.060 1.710 0.0537 0.6834 0.3400 17518TIP3 H1 9128 2.300 2.108 1.678 0.6764 -0.4761 0.0651 17518TIP3 H2 9129 2.209 1.991 1.646 -1.1873 0.8262 0.4287 17519TIP3 OH2 9130 10.774 9.125 0.304 0.3879 0.3697 -0.2288 17519TIP3 H1 9131 10.741 9.039 0.278 -0.0730 -0.2166 2.0795 17519TIP3 H2 9132 10.827 9.154 0.230 -1.9389 -0.4898 -2.3605 17520TIP3 OH2 9133 2.211 4.365 1.548 0.0532 -0.5700 0.3753 17520TIP3 H1 9134 2.294 4.330 1.582 -1.9499 -3.1540 3.2234 17520TIP3 H2 9135 2.194 4.442 1.602 -0.1915 -1.0676 1.0221 17521TIP3 OH2 9136 8.098 1.931 9.031 -0.2124 -0.5108 0.5481 17521TIP3 H1 9137 8.129 2.005 9.084 -1.2768 0.0758 0.3839 17521TIP3 H2 9138 8.178 1.887 9.002 0.4176 -0.1527 1.6602 17522TIP3 OH2 9139 6.200 10.790 3.302 0.3498 -0.1874 -0.2003 17522TIP3 H1 9140 6.166 10.704 3.277 -0.3743 0.1619 -0.4423 17522TIP3 H2 9141 6.287 10.794 3.261 0.3994 -0.8081 -0.1687 17523TIP3 OH2 9142 10.348 10.419 9.469 -0.2939 0.4840 0.9019 17523TIP3 H1 9143 10.412 10.434 9.400 -0.5603 -0.7935 0.3369 17523TIP3 H2 9144 10.268 10.393 9.422 -0.2045 -1.3793 1.6725 17524TIP3 OH2 9145 2.637 7.494 0.540 -0.2268 0.2688 -0.1849 17524TIP3 H1 9146 2.642 7.589 0.547 2.1516 0.1717 0.2568 17524TIP3 H2 9147 2.666 7.475 0.451 1.0525 -0.0957 0.2897 17525TIP3 OH2 9148 7.180 8.235 2.798 0.5070 0.5335 -0.2713 17525TIP3 H1 9149 7.268 8.198 2.804 0.8942 1.5191 0.4431 17525TIP3 H2 9150 7.128 8.186 2.862 0.7083 0.4047 -0.2064 17526TIP3 OH2 9151 9.658 3.483 11.674 0.3233 -0.0275 -0.4214 17526TIP3 H1 9152 9.612 3.562 11.646 -0.6236 -0.6174 -0.5667 17526TIP3 H2 9153 9.737 3.516 11.718 -0.3940 1.0058 0.1445 17527TIP3 OH2 9154 7.110 1.670 4.530 0.1812 0.0899 0.1231 17527TIP3 H1 9155 7.201 1.681 4.559 1.8442 -0.2815 -4.0880 17527TIP3 H2 9156 7.095 1.575 4.532 0.0119 0.1243 0.4919 17528TIP3 OH2 9157 10.007 1.008 10.356 -0.0509 0.4996 -0.4849 17528TIP3 H1 9158 10.038 1.031 10.444 -1.2866 1.0418 -0.1610 17528TIP3 H2 9159 10.078 0.956 10.318 1.1457 1.5209 0.2641 17529TIP3 OH2 9160 7.630 8.267 11.350 -0.1279 0.5033 -0.6728 17529TIP3 H1 9161 7.690 8.198 11.322 1.0261 0.8512 0.8004 17529TIP3 H2 9162 7.563 8.221 11.401 1.2634 0.4971 1.2918 17530TIP3 OH2 9163 3.684 9.557 3.361 0.4271 0.4617 0.8152 17530TIP3 H1 9164 3.595 9.588 3.376 0.3941 0.0055 1.6658 17530TIP3 H2 9165 3.728 9.571 3.445 0.7270 -0.7091 0.8732 17531TIP3 OH2 9166 7.293 3.392 0.505 0.5283 0.0022 -0.1485 17531TIP3 H1 9167 7.312 3.361 0.416 1.1518 0.6463 -0.2443 17531TIP3 H2 9168 7.339 3.330 0.562 0.6189 -0.0635 -0.2908 17532TIP3 OH2 9169 3.868 9.157 12.129 0.2533 0.1797 0.3300 17532TIP3 H1 9170 3.773 9.161 12.135 0.0810 -1.2983 -0.8764 17532TIP3 H2 9171 3.890 9.067 12.155 1.4433 0.8222 1.7028 17533TIP3 OH2 9172 8.256 0.209 10.695 -0.7043 0.3162 -0.1654 17533TIP3 H1 9173 8.349 0.228 10.687 -0.2843 -1.3613 0.3267 17533TIP3 H2 9174 8.232 0.169 10.611 -0.7006 -0.2839 0.1122 17534TIP3 OH2 9175 3.991 5.717 8.562 0.3189 -0.4766 -0.3428 17534TIP3 H1 9176 3.972 5.752 8.475 0.2526 -1.2143 -0.6308 17534TIP3 H2 9177 4.014 5.794 8.615 -1.4606 0.2119 -0.5054 17535TIP3 OH2 9178 2.478 -0.028 8.806 -0.5027 -0.5848 0.5169 17535TIP3 H1 9179 2.409 0.029 8.773 1.7262 1.0875 -1.6279 17535TIP3 H2 9180 2.500 0.008 8.892 0.8117 1.9074 -0.7624 17536TIP3 OH2 9181 10.892 2.620 10.790 -0.4389 -0.0450 0.1164 17536TIP3 H1 9182 10.875 2.672 10.711 1.7801 -0.4366 -0.6931 17536TIP3 H2 9183 10.875 2.530 10.764 -0.3330 -0.1139 0.2814 17537TIP3 OH2 9184 8.909 9.982 2.227 0.3297 0.1663 0.3062 17537TIP3 H1 9185 8.943 9.951 2.143 -0.4386 -0.9277 0.3837 17537TIP3 H2 9186 8.842 10.047 2.204 -1.8782 -2.1105 -0.0827 17538TIP3 OH2 9187 9.570 4.088 2.059 -0.0841 -0.2271 -0.2069 17538TIP3 H1 9188 9.632 4.159 2.040 -1.6534 0.9714 -1.0798 17538TIP3 H2 9189 9.606 4.012 2.013 -0.5708 1.0979 -2.9913 17539TIP3 OH2 9190 5.480 4.309 12.364 0.8529 -0.0391 0.2254 17539TIP3 H1 9191 5.404 4.344 12.318 -0.3195 -1.7110 0.7840 17539TIP3 H2 9192 5.474 4.346 12.452 0.3620 -0.5726 0.4252 17540TIP3 OH2 9193 2.562 1.129 1.329 -0.2333 0.1776 -0.3248 17540TIP3 H1 9194 2.486 1.186 1.317 -1.1295 -0.7143 0.8027 17540TIP3 H2 9195 2.637 1.187 1.322 -1.1067 1.5059 0.7333 17541TIP3 OH2 9196 9.719 5.750 4.026 0.2764 0.6881 0.1805 17541TIP3 H1 9197 9.775 5.826 4.009 -0.7454 1.2397 -0.8448 17541TIP3 H2 9198 9.633 5.775 3.992 -0.6067 -0.1458 1.7248 17542TIP3 OH2 9199 1.774 9.084 0.622 -0.2965 0.2564 -0.3275 17542TIP3 H1 9200 1.849 9.108 0.677 0.8428 0.6700 -1.9868 17542TIP3 H2 9201 1.770 8.989 0.627 0.1207 0.2564 0.0663 17543TIP3 OH2 9202 6.826 3.231 4.992 0.2795 -0.1352 -0.0125 17543TIP3 H1 9203 6.908 3.199 5.029 0.4388 -0.4663 -0.6361 17543TIP3 H2 9204 6.795 3.296 5.055 1.4629 0.6412 -0.1844 17544TIP3 OH2 9205 7.159 5.385 9.472 0.2015 0.0761 -0.0564 17544TIP3 H1 9206 7.233 5.438 9.441 -0.3410 0.3557 -0.9016 17544TIP3 H2 9207 7.148 5.319 9.404 -0.9425 0.6343 -0.4300 17545TIP3 OH2 9208 8.764 4.320 10.600 0.3364 0.3887 -0.0083 17545TIP3 H1 9209 8.707 4.395 10.588 0.2020 0.2374 -0.3091 17545TIP3 H2 9210 8.842 4.339 10.547 -0.1489 -0.1622 -0.9410 17546TIP3 OH2 9211 3.022 0.057 2.856 0.4618 0.7460 -0.2937 17546TIP3 H1 9212 3.054 0.109 2.782 1.8556 1.9056 1.0611 17546TIP3 H2 9213 3.064 0.095 2.933 -1.3939 -0.0324 1.2101 17547TIP3 OH2 9214 10.943 3.574 11.089 0.2416 -0.4886 -0.3112 17547TIP3 H1 9215 10.967 3.654 11.042 1.2643 0.0741 1.0875 17547TIP3 H2 9216 11.008 3.510 11.061 2.9173 0.7135 2.5860 17548TIP3 OH2 9217 5.074 6.383 4.257 -0.2099 0.4472 -0.0109 17548TIP3 H1 9218 5.031 6.326 4.320 -0.2062 1.6735 1.1293 17548TIP3 H2 9219 5.155 6.412 4.300 0.1728 0.7165 -0.8671 17549TIP3 OH2 9220 5.614 11.263 10.522 0.3667 -0.0411 -0.1493 17549TIP3 H1 9221 5.614 11.258 10.618 -0.0501 -0.2223 -0.1575 17549TIP3 H2 9222 5.603 11.173 10.493 0.0440 0.0687 -0.3657 17550TIP3 OH2 9223 4.556 7.136 0.136 0.5340 -0.3402 0.1376 17550TIP3 H1 9224 4.484 7.107 0.080 -1.2605 0.7325 1.7857 17550TIP3 H2 9225 4.580 7.059 0.187 -1.3435 -0.0622 1.5094 17551TIP3 OH2 9226 5.031 0.242 3.802 -0.4386 -0.0113 0.1806 17551TIP3 H1 9227 5.070 0.306 3.742 1.5902 -1.6608 -0.4033 17551TIP3 H2 9228 4.972 0.190 3.748 0.0504 -0.3735 -0.0192 17552TIP3 OH2 9229 10.074 6.353 0.546 -0.4923 0.0787 -0.2884 17552TIP3 H1 9230 10.076 6.378 0.638 -2.2101 0.8985 -0.4233 17552TIP3 H2 9231 9.995 6.298 0.538 0.2996 -0.9992 -1.0415 17553TIP3 OH2 9232 6.335 6.819 2.516 0.3449 -0.2254 0.0643 17553TIP3 H1 9233 6.367 6.744 2.565 0.1758 -1.5125 -1.6775 17553TIP3 H2 9234 6.412 6.850 2.468 -0.2860 -1.5697 -1.9538 17554TIP3 OH2 9235 9.562 7.869 12.982 0.8971 -0.4998 0.2464 17554TIP3 H1 9236 9.560 7.896 12.890 -2.1406 0.8538 0.6087 17554TIP3 H2 9237 9.505 7.792 12.985 -0.5096 0.5497 1.2504 17555TIP3 OH2 9238 3.814 7.222 12.783 0.3821 -0.3724 -0.0925 17555TIP3 H1 9239 3.746 7.229 12.850 1.2673 -0.6889 0.8795 17555TIP3 H2 9240 3.845 7.132 12.790 0.8740 -0.2418 -0.5401 17556TIP3 OH2 9241 3.128 4.733 8.574 0.2313 -0.3049 -0.2024 17556TIP3 H1 9242 3.059 4.753 8.510 1.3952 0.9793 -1.1014 17556TIP3 H2 9243 3.190 4.805 8.565 0.5932 -0.2500 2.1749 17557TIP3 OH2 9244 4.760 1.966 0.823 -0.4799 -0.1059 -0.4754 17557TIP3 H1 9245 4.674 1.936 0.853 -0.1628 -0.7795 -0.2212 17557TIP3 H2 9246 4.769 1.931 0.735 -1.6178 2.2796 -1.6280 17558TIP3 OH2 9247 2.594 7.572 8.649 0.3720 -0.0002 0.0197 17558TIP3 H1 9248 2.550 7.534 8.573 -0.7587 -1.8898 1.5116 17558TIP3 H2 9249 2.651 7.502 8.682 0.1801 0.4531 1.3907 17559TIP3 OH2 9250 0.561 0.859 11.098 -0.1501 -0.3301 -0.1016 17559TIP3 H1 9251 0.611 0.858 11.016 1.6526 -0.2891 0.9338 17559TIP3 H2 9252 0.508 0.938 11.093 1.1559 0.5604 -0.5817 17560TIP3 OH2 9253 10.866 0.157 4.676 -0.3156 -0.7844 -0.5061 17560TIP3 H1 9254 10.933 0.195 4.733 -0.0781 -0.4154 -1.0292 17560TIP3 H2 9255 10.800 0.122 4.737 0.3474 -1.1604 0.0088 17561TIP3 OH2 9256 0.332 1.132 9.538 -0.1991 0.1398 0.1144 17561TIP3 H1 9257 0.394 1.122 9.466 -0.9994 -0.8367 -0.4552 17561TIP3 H2 9258 0.246 1.140 9.496 -0.4487 1.9940 0.8668 17562TIP3 OH2 9259 9.171 3.458 11.722 -0.4696 -0.2104 -0.7333 17562TIP3 H1 9260 9.246 3.407 11.693 -0.5982 -0.3642 -0.7963 17562TIP3 H2 9261 9.112 3.395 11.763 -0.2763 0.0119 -0.1118 17563TIP3 OH2 9262 10.001 0.036 4.442 0.4640 0.9161 0.8390 17563TIP3 H1 9263 9.932 0.102 4.450 -0.2846 0.1981 0.5148 17563TIP3 H2 9264 10.068 0.077 4.388 -0.8692 0.7381 -1.0392 17564TIP3 OH2 9265 3.460 4.841 10.470 0.5488 0.4698 -0.0087 17564TIP3 H1 9266 3.480 4.926 10.509 -0.6948 1.1693 -0.8213 17564TIP3 H2 9267 3.366 4.831 10.481 0.5245 -0.3244 -0.8368 17565TIP3 OH2 9268 10.703 3.033 10.782 -0.0967 0.3636 0.3460 17565TIP3 H1 9269 10.663 2.993 10.860 -0.7382 0.4733 0.0812 17565TIP3 H2 9270 10.689 3.127 10.793 -1.1443 0.3164 -0.3983 17566TIP3 OH2 9271 11.117 8.785 12.484 -0.0617 0.3231 0.0982 17566TIP3 H1 9272 11.171 8.728 12.539 -0.2869 0.5705 0.5781 17566TIP3 H2 9273 11.068 8.839 12.545 1.7015 2.5584 -0.2939 17567TIP3 OH2 9274 8.186 4.256 11.097 0.5782 -0.1198 0.0439 17567TIP3 H1 9275 8.215 4.165 11.103 0.9579 0.0390 0.7564 17567TIP3 H2 9276 8.255 4.306 11.140 1.7153 0.8179 -2.7116 17568TIP3 OH2 9277 7.286 3.044 12.220 -1.0277 -0.3484 -0.1294 17568TIP3 H1 9278 7.309 2.978 12.286 -1.3219 1.0417 1.4445 17568TIP3 H2 9279 7.359 3.043 12.159 -0.6909 -1.6211 0.2549 17569TIP3 OH2 9280 2.056 7.275 0.585 -0.3374 -0.0405 0.0928 17569TIP3 H1 9281 2.077 7.278 0.492 1.0728 0.4185 0.3936 17569TIP3 H2 9282 2.042 7.182 0.604 0.5072 -0.2712 -0.3561 17570TIP3 OH2 9283 9.791 10.226 2.081 0.2376 0.3550 -0.0060 17570TIP3 H1 9284 9.873 10.257 2.121 -0.3376 1.8762 0.0733 17570TIP3 H2 9285 9.784 10.276 2.000 -1.4742 1.6110 0.8552 17571TIP3 OH2 9286 8.230 5.481 2.735 -0.1796 -0.2421 -0.6525 17571TIP3 H1 9287 8.190 5.533 2.804 -0.4016 0.0382 -0.9889 17571TIP3 H2 9288 8.169 5.407 2.723 -0.2415 -0.1855 -0.6856 17572TIP3 OH2 9289 0.935 3.529 12.057 -0.3357 0.4218 0.1581 17572TIP3 H1 9290 0.911 3.551 12.147 -0.8324 2.0700 -0.3490 17572TIP3 H2 9291 1.023 3.491 12.064 0.0230 1.4120 1.2357 17573TIP3 OH2 9292 1.147 5.008 1.256 -0.0038 0.3024 -0.1055 17573TIP3 H1 9293 1.134 5.079 1.319 -1.8243 1.4053 -1.6145 17573TIP3 H2 9294 1.196 5.049 1.184 -1.6718 0.2733 -1.3051 17574TIP3 OH2 9295 11.349 2.416 0.361 -0.0996 0.3061 0.4056 17574TIP3 H1 9296 11.328 2.323 0.354 -0.9101 0.6095 -2.3120 17574TIP3 H2 9297 11.417 2.420 0.428 1.5328 -2.5150 -0.8833 17575TIP3 OH2 9298 7.384 10.081 2.184 0.2717 0.2566 -0.3494 17575TIP3 H1 9299 7.432 10.163 2.181 0.5258 0.1271 0.0712 17575TIP3 H2 9300 7.292 10.107 2.191 0.3123 0.5035 -0.7016 17576TIP3 OH2 9301 0.223 2.137 12.547 0.2528 -0.9129 -0.0551 17576TIP3 H1 9302 0.156 2.088 12.501 -0.0099 -0.2892 -0.3500 17576TIP3 H2 9303 0.178 2.215 12.579 1.1872 0.4266 -1.8141 17577TIP3 OH2 9304 8.444 6.314 9.991 0.1021 -0.1091 -0.3720 17577TIP3 H1 9305 8.429 6.221 9.977 -1.5329 0.2922 -1.6064 17577TIP3 H2 9306 8.471 6.348 9.906 0.7546 0.5424 0.0803 17578TIP3 OH2 9307 11.409 0.204 9.575 -0.2314 0.1006 -0.3700 17578TIP3 H1 9308 11.323 0.180 9.541 0.3918 -0.4591 -1.6171 17578TIP3 H2 9309 11.425 0.291 9.541 -0.1137 0.0282 -0.4973 17579TIP3 OH2 9310 1.909 10.203 8.710 0.3489 -0.3993 -0.4226 17579TIP3 H1 9311 1.835 10.186 8.768 -0.7566 -0.0382 -1.6817 17579TIP3 H2 9312 1.977 10.237 8.767 -0.3549 -0.9787 0.8049 17580TIP3 OH2 9313 9.416 2.714 11.779 0.1300 0.3147 -0.5078 17580TIP3 H1 9314 9.326 2.687 11.795 0.1086 0.2359 -0.7624 17580TIP3 H2 9315 9.446 2.747 11.864 0.1210 -0.3872 -0.2231 17581TIP3 OH2 9316 8.830 3.261 2.033 -0.1287 0.3342 -0.0356 17581TIP3 H1 9317 8.876 3.274 1.949 0.4770 -1.4760 -0.0260 17581TIP3 H2 9318 8.861 3.176 2.064 -2.4970 -0.3532 0.6402 17582TIP3 OH2 9319 2.226 5.844 7.910 0.1899 -0.2445 -0.1966 17582TIP3 H1 9320 2.177 5.921 7.938 -1.6082 -1.3204 -0.2421 17582TIP3 H2 9321 2.304 5.844 7.965 -0.1963 1.1029 0.4039 17583TIP3 OH2 9322 8.089 11.614 9.947 0.1676 0.3357 -0.2304 17583TIP3 H1 9323 7.993 11.610 9.942 0.2046 0.5027 -1.7530 17583TIP3 H2 9324 8.108 11.632 10.039 -1.2594 0.2923 0.0980 17584TIP3 OH2 9325 3.279 7.381 1.756 0.3917 0.0018 0.4115 17584TIP3 H1 9326 3.223 7.391 1.679 0.2997 0.5692 0.5474 17584TIP3 H2 9327 3.224 7.405 1.830 -0.1572 -2.4848 0.9070 17585TIP3 OH2 9328 6.404 11.224 0.071 0.4820 0.0507 0.2396 17585TIP3 H1 9329 6.356 11.142 0.078 -0.0507 0.4091 1.0263 17585TIP3 H2 9330 6.402 11.245 -0.022 -1.5830 0.4171 0.2988 17586TIP3 OH2 9331 1.580 8.589 11.811 0.3705 -0.3547 0.0472 17586TIP3 H1 9332 1.540 8.502 11.802 0.0073 -0.0539 -1.5125 17586TIP3 H2 9333 1.511 8.643 11.849 0.5028 -0.6620 0.7481 17587TIP3 OH2 9334 7.896 9.062 10.218 -0.2007 -0.4661 0.4199 17587TIP3 H1 9335 7.839 9.051 10.141 0.4873 0.1161 -0.1759 17587TIP3 H2 9336 7.889 8.978 10.264 -2.1048 -0.1644 0.7534 17588TIP3 OH2 9337 11.481 4.046 0.640 -0.0581 0.1965 -0.2750 17588TIP3 H1 9338 11.501 4.093 0.722 -0.9685 -0.9095 0.6070 17588TIP3 H2 9339 11.520 4.101 0.572 0.4419 1.3217 0.8612 17589TIP3 OH2 9340 1.047 7.353 1.692 -0.1880 -0.5939 0.5780 17589TIP3 H1 9341 0.991 7.287 1.732 -0.3078 -1.5733 -1.1318 17589TIP3 H2 9342 1.051 7.330 1.600 -0.4783 1.9783 -0.1644 17590TIP3 OH2 9343 5.114 11.311 8.927 -0.0555 -0.0597 -0.3006 17590TIP3 H1 9344 5.130 11.369 8.852 -1.9259 1.5296 0.4683 17590TIP3 H2 9345 5.131 11.366 9.004 -1.1338 -0.7447 0.4487 17591TIP3 OH2 9346 10.256 11.814 9.545 0.6162 -0.1267 0.0223 17591TIP3 H1 9347 10.301 11.868 9.610 0.5076 -0.8859 0.7421 17591TIP3 H2 9348 10.163 11.828 9.563 0.5732 0.1593 -0.3980 17592TIP3 OH2 9349 0.471 3.159 10.970 0.1207 -0.8911 0.2360 17592TIP3 H1 9350 0.436 3.246 10.985 -1.1375 -1.1618 -0.9532 17592TIP3 H2 9351 0.566 3.169 10.978 -0.0167 0.5723 0.1419 17593TIP3 OH2 9352 10.898 7.456 2.013 -0.0640 -0.4926 -0.3293 17593TIP3 H1 9353 10.882 7.368 1.977 -0.1887 -0.9409 0.8027 17593TIP3 H2 9354 10.957 7.496 1.949 3.9482 -3.0787 1.3419 17594TIP3 OH2 9355 3.364 0.686 10.435 -0.0965 0.0598 0.2879 17594TIP3 H1 9356 3.375 0.697 10.341 0.3644 1.2565 0.4693 17594TIP3 H2 9357 3.447 0.648 10.464 -0.0841 0.0778 0.2760 17595TIP3 OH2 9358 10.314 8.946 3.994 -0.2517 -0.5369 0.0162 17595TIP3 H1 9359 10.297 8.963 3.901 1.5735 2.0517 0.0380 17595TIP3 H2 9360 10.391 8.890 3.995 -0.0199 -0.2194 -0.0304 17596TIP3 OH2 9361 5.779 8.688 9.646 -0.4856 0.2026 -0.0843 17596TIP3 H1 9362 5.858 8.639 9.672 -0.4483 0.8649 1.1146 17596TIP3 H2 9363 5.739 8.634 9.578 0.5762 -0.5433 -0.1431 17597TIP3 OH2 9364 6.075 2.970 7.755 -0.1010 0.0761 -0.6722 17597TIP3 H1 9365 6.105 2.968 7.665 -3.1086 0.1808 -1.7931 17597TIP3 H2 9366 6.045 2.881 7.772 0.4767 0.0472 0.2629 17598TIP3 OH2 9367 4.110 4.724 7.714 -0.0754 0.1460 0.5209 17598TIP3 H1 9368 4.133 4.634 7.692 -0.4779 -0.2879 1.7982 17598TIP3 H2 9369 4.178 4.751 7.776 -1.1178 -0.0090 1.7568 17599TIP3 OH2 9370 10.918 1.650 4.096 0.6923 -0.0479 -0.0692 17599TIP3 H1 9371 10.921 1.636 4.191 0.2523 1.4241 0.1887 17599TIP3 H2 9372 10.833 1.616 4.069 -0.0983 1.4119 0.4423 17600TIP3 OH2 9373 2.515 11.427 11.536 -0.1540 0.3197 -0.0255 17600TIP3 H1 9374 2.533 11.336 11.559 -1.1201 -0.3970 -1.9250 17600TIP3 H2 9375 2.447 11.455 11.597 0.9378 0.1755 1.3139 17601TIP3 OH2 9376 0.928 1.588 11.314 0.4991 -0.5942 -0.3555 17601TIP3 H1 9377 0.918 1.546 11.400 2.5875 0.0012 0.2574 17601TIP3 H2 9378 0.839 1.595 11.280 -0.4878 -0.2067 2.0824 17602TIP3 OH2 9379 2.501 3.606 10.469 0.5392 -0.3887 -0.0869 17602TIP3 H1 9380 2.471 3.674 10.529 -0.8974 -2.4686 1.7085 17602TIP3 H2 9381 2.421 3.566 10.436 1.3395 -0.6070 -1.8793 17603TIP3 OH2 9382 9.523 7.954 1.659 -0.1265 0.2313 -0.8788 17603TIP3 H1 9383 9.572 7.882 1.698 -1.4813 0.2933 1.0927 17603TIP3 H2 9384 9.557 8.033 1.701 -1.6289 0.2978 0.3225 17604TIP3 OH2 9385 5.124 8.351 8.817 0.5776 0.3486 0.2748 17604TIP3 H1 9386 5.063 8.287 8.853 0.1149 -0.4127 -1.7210 17604TIP3 H2 9387 5.205 8.338 8.865 0.2859 -1.2819 0.3736 17605TIP3 OH2 9388 9.886 8.930 9.684 0.2683 -0.0489 0.0948 17605TIP3 H1 9389 9.867 8.837 9.681 1.0811 -0.2790 1.1370 17605TIP3 H2 9390 9.804 8.971 9.712 -0.2502 -0.3814 -0.9208 17606TIP3 OH2 9391 9.778 2.497 0.607 0.2066 0.6579 -0.4654 17606TIP3 H1 9392 9.702 2.544 0.642 -0.0569 0.4009 -0.6912 17606TIP3 H2 9393 9.776 2.412 0.651 0.9208 0.9990 0.2525 17607TIP3 OH2 9394 9.637 5.204 0.288 0.2508 0.4418 0.0744 17607TIP3 H1 9395 9.642 5.110 0.271 0.4099 0.4472 0.0913 17607TIP3 H2 9396 9.636 5.211 0.383 -0.6109 0.4120 0.0834 17608TIP3 OH2 9397 10.762 0.438 2.911 0.0837 0.3292 0.7330 17608TIP3 H1 9398 10.812 0.363 2.943 0.5676 0.0783 -0.5553 17608TIP3 H2 9399 10.821 0.512 2.919 0.1984 0.2692 0.4793 17609TIP3 OH2 9400 1.862 7.330 10.418 0.5523 -0.1304 0.5468 17609TIP3 H1 9401 1.803 7.281 10.476 0.2990 -0.6176 -0.1143 17609TIP3 H2 9402 1.882 7.269 10.347 1.6175 0.1309 0.6015 17610TIP3 OH2 9403 10.537 9.175 9.039 0.4830 -0.1751 0.6452 17610TIP3 H1 9404 10.606 9.147 9.099 1.6558 -1.0018 -1.0305 17610TIP3 H2 9405 10.507 9.095 8.998 -2.3200 -0.0012 2.0979 17611TIP3 OH2 9406 9.275 8.507 9.411 -0.1066 0.0527 -0.4825 17611TIP3 H1 9407 9.183 8.507 9.438 0.7368 2.1610 3.0942 17611TIP3 H2 9408 9.322 8.475 9.488 2.2487 0.3337 -1.7201 17612TIP3 OH2 9409 4.770 9.337 1.845 0.2272 0.0544 0.1038 17612TIP3 H1 9410 4.726 9.356 1.928 -0.4191 1.6416 -0.5667 17612TIP3 H2 9411 4.750 9.244 1.829 0.1935 -0.2244 1.6075 17613TIP3 OH2 9412 3.638 6.544 10.331 0.4822 -0.2684 -0.2270 17613TIP3 H1 9413 3.674 6.548 10.420 -0.7930 -2.7683 0.4908 17613TIP3 H2 9414 3.554 6.500 10.341 0.7582 -1.5451 -2.7907 17614TIP3 OH2 9415 8.534 8.365 10.032 0.4313 0.0850 0.4426 17614TIP3 H1 9416 8.509 8.456 10.040 0.8399 0.3193 -0.6675 17614TIP3 H2 9417 8.523 8.328 10.120 -1.9684 0.6042 0.4170 17615TIP3 OH2 9418 9.883 2.862 12.697 -0.2799 0.2110 0.1236 17615TIP3 H1 9419 9.871 2.774 12.730 0.3308 0.2332 0.4163 17615TIP3 H2 9420 9.930 2.908 12.766 -0.6249 0.7817 -0.0100 17616TIP3 OH2 9421 1.655 11.905 10.778 0.2746 -0.1920 0.3428 17616TIP3 H1 9422 1.567 11.924 10.746 0.2618 -1.0274 -0.1458 17616TIP3 H2 9423 1.671 11.814 10.753 0.6252 -0.5931 1.9329 17617TIP3 OH2 9424 3.105 2.042 9.407 -0.7776 0.4569 0.0725 17617TIP3 H1 9425 3.047 2.023 9.480 1.0202 -2.8950 0.8021 17617TIP3 H2 9426 3.186 2.073 9.448 -0.3816 0.3455 -0.6014 17618TIP3 OH2 9427 5.158 10.250 10.059 -0.0246 0.3568 -0.0641 17618TIP3 H1 9428 5.190 10.165 10.089 -1.2054 -0.6641 -1.5195 17618TIP3 H2 9429 5.095 10.229 9.990 0.9339 2.4637 -1.7158 17619TIP3 OH2 9430 10.101 6.564 12.937 -0.0204 0.8131 0.5016 17619TIP3 H1 9431 10.099 6.611 13.020 -1.5347 2.2742 -0.3021 17619TIP3 H2 9432 10.058 6.623 12.875 3.1717 0.8983 -1.9104 17620TIP3 OH2 9433 3.543 10.155 12.603 -0.4839 0.5317 0.2576 17620TIP3 H1 9434 3.619 10.125 12.652 -2.2389 0.1771 2.9911 17620TIP3 H2 9435 3.551 10.250 12.601 0.5070 0.4487 -0.3986 17621TIP3 OH2 9436 5.579 7.361 12.869 -0.4833 0.5682 0.3209 17621TIP3 H1 9437 5.639 7.323 12.804 -1.7905 -1.5427 0.2726 17621TIP3 H2 9438 5.628 7.356 12.952 0.8993 2.5848 -0.2858 17622TIP3 OH2 9439 6.403 4.378 2.949 -0.2259 0.2269 -0.4113 17622TIP3 H1 9440 6.418 4.412 3.038 -1.1646 0.5369 -0.3545 17622TIP3 H2 9441 6.358 4.295 2.963 0.4930 -0.1997 -0.5885 17623TIP3 OH2 9442 6.387 4.970 11.354 0.2957 -0.1888 -0.3278 17623TIP3 H1 9443 6.459 4.937 11.409 0.9662 0.0180 -1.0598 17623TIP3 H2 9444 6.398 5.065 11.354 0.7547 -0.2286 -1.4037 17624TIP3 OH2 9445 7.668 8.164 8.386 0.3762 0.2301 0.8783 17624TIP3 H1 9446 7.742 8.133 8.438 0.4860 0.3208 0.7800 17624TIP3 H2 9447 7.698 8.156 8.295 0.2204 0.1565 0.8336 17625TIP3 OH2 9448 8.207 6.817 3.340 -0.2583 -0.5305 0.1540 17625TIP3 H1 9449 8.197 6.789 3.249 -1.2236 -0.4254 0.2179 17625TIP3 H2 9450 8.301 6.824 3.353 -0.1045 1.7774 -1.5495 17626TIP3 OH2 9451 10.401 1.359 12.639 0.2023 0.2008 0.2487 17626TIP3 H1 9452 10.392 1.416 12.715 -0.1867 0.0894 0.2848 17626TIP3 H2 9453 10.372 1.413 12.565 1.0672 0.4873 0.0963 17627TIP3 OH2 9454 3.100 7.303 8.347 -0.0214 0.3099 -0.0510 17627TIP3 H1 9455 3.015 7.342 8.326 0.6722 1.4517 -0.8241 17627TIP3 H2 9456 3.155 7.322 8.271 0.5372 -1.6870 -0.2043 17628TIP3 OH2 9457 10.433 9.678 12.176 -1.0629 -0.0510 0.1463 17628TIP3 H1 9458 10.405 9.610 12.115 -2.6677 0.2014 0.5641 17628TIP3 H2 9459 10.491 9.632 12.238 0.1289 -0.4173 -1.1939 17629TIP3 OH2 9460 8.506 4.408 2.184 0.1083 0.4666 0.3889 17629TIP3 H1 9461 8.427 4.383 2.232 -0.1833 -0.7985 -0.7104 17629TIP3 H2 9462 8.566 4.335 2.196 0.1351 0.2601 -0.9310 17630TIP3 OH2 9463 5.162 10.030 8.612 -0.1606 -0.2285 0.3472 17630TIP3 H1 9464 5.068 10.048 8.603 0.1101 0.3655 -2.0396 17630TIP3 H2 9465 5.180 9.963 8.545 0.7239 -2.2215 2.4267 17631TIP3 OH2 9466 0.344 10.035 0.092 0.3275 -1.2223 -0.0425 17631TIP3 H1 9467 0.373 10.094 0.162 1.1439 -1.0178 -0.5414 17631TIP3 H2 9468 0.305 10.093 0.027 -1.0594 -1.4730 0.5239 17632TIP3 OH2 9469 7.414 1.985 0.120 -0.4667 -0.7153 -0.6554 17632TIP3 H1 9470 7.426 2.014 0.030 1.0263 0.2850 -0.1696 17632TIP3 H2 9471 7.413 2.066 0.171 1.2306 -1.3455 0.4701 17633TIP3 OH2 9472 1.017 0.466 3.121 0.2013 -0.5962 -0.1003 17633TIP3 H1 9473 1.055 0.457 3.034 -2.6221 1.0433 -1.6521 17633TIP3 H2 9474 1.023 0.560 3.140 -0.7360 -0.6728 0.6765 17634TIP3 OH2 9475 1.149 0.077 9.861 -0.7258 0.3155 0.2847 17634TIP3 H1 9476 1.207 0.146 9.830 1.2347 -0.9815 0.8778 17634TIP3 H2 9477 1.084 0.122 9.914 1.3884 1.6290 1.9233 17635TIP3 OH2 9478 9.958 6.847 8.835 -0.0928 -0.0719 -0.0294 17635TIP3 H1 9479 10.017 6.839 8.910 -0.9287 -1.1409 0.5249 17635TIP3 H2 9480 9.924 6.937 8.841 -0.3861 -0.2434 1.0583 17636TIP3 OH2 9481 0.590 10.879 5.052 -0.3790 0.0573 -0.0221 17636TIP3 H1 9482 0.580 10.960 5.102 -1.7593 0.4191 -0.8400 17636TIP3 H2 9483 0.672 10.841 5.085 -1.1494 0.3398 2.4122 17637TIP3 OH2 9484 4.696 10.401 3.085 -0.5030 -0.4991 0.9247 17637TIP3 H1 9485 4.697 10.370 2.995 -0.2561 -1.0926 1.1303 17637TIP3 H2 9486 4.737 10.488 3.081 1.0045 -1.1923 0.7070 17638TIP3 OH2 9487 8.370 10.162 3.477 -0.2086 0.2396 0.0123 17638TIP3 H1 9488 8.416 10.202 3.551 0.8438 -1.1778 0.1533 17638TIP3 H2 9489 8.305 10.228 3.451 -0.1988 1.0142 1.8028 17639TIP3 OH2 9490 5.724 4.431 12.194 -0.1893 -0.3235 -0.4489 17639TIP3 H1 9491 5.705 4.338 12.202 -0.0782 -0.1892 2.0319 17639TIP3 H2 9492 5.638 4.473 12.186 -0.3681 -0.4839 0.5826 17640TIP3 OH2 9493 5.468 1.920 0.459 -0.3147 0.0652 -1.4096 17640TIP3 H1 9494 5.480 1.874 0.376 -0.8056 -0.6809 -1.0743 17640TIP3 H2 9495 5.552 1.913 0.503 -1.0384 -2.7783 -0.2496 17641TIP3 OH2 9496 6.358 3.211 0.172 -0.8843 -0.2560 0.1659 17641TIP3 H1 9497 6.405 3.290 0.145 0.2010 -1.0514 -0.3937 17641TIP3 H2 9498 6.411 3.176 0.244 -2.0675 0.1981 1.2822 17642TIP3 OH2 9499 4.942 6.845 11.441 0.1568 0.4419 -0.0016 17642TIP3 H1 9500 4.872 6.881 11.386 1.1398 2.7859 0.1755 17642TIP3 H2 9501 4.900 6.825 11.524 -0.9220 -1.2336 -0.8921 17643TIP3 OH2 9502 8.843 1.417 9.113 0.1672 -0.3311 0.0965 17643TIP3 H1 9503 8.811 1.358 9.181 -2.0812 -0.0948 -0.6878 17643TIP3 H2 9504 8.862 1.359 9.038 1.9903 -0.5055 0.6375 17644TIP3 OH2 9505 9.390 7.171 9.857 -0.1314 0.1036 -0.2786 17644TIP3 H1 9506 9.459 7.233 9.880 -0.7736 1.5368 -1.9497 17644TIP3 H2 9507 9.335 7.166 9.935 1.0906 -0.0369 0.6071 17645TIP3 OH2 9508 7.314 8.314 1.133 0.0361 -0.0908 -0.0259 17645TIP3 H1 9509 7.281 8.274 1.053 0.0783 2.2799 -1.3433 17645TIP3 H2 9510 7.364 8.245 1.176 -2.0185 -2.1415 -0.7731 17646TIP3 OH2 9511 8.567 0.447 2.230 -0.3728 0.0103 -0.4286 17646TIP3 H1 9512 8.510 0.381 2.268 0.3403 0.3667 1.3240 17646TIP3 H2 9513 8.654 0.429 2.266 0.4003 0.2525 -2.0527 17647TIP3 OH2 9514 7.267 3.343 4.539 -0.4311 -0.6346 -0.0729 17647TIP3 H1 9515 7.347 3.292 4.525 0.7337 1.2346 -0.5169 17647TIP3 H2 9516 7.281 3.388 4.622 -0.3798 0.7737 -0.8100 17648TIP3 OH2 9517 0.468 10.877 12.686 -0.3662 -0.1848 -0.3698 17648TIP3 H1 9518 0.391 10.861 12.740 0.5040 -1.6118 0.4995 17648TIP3 H2 9519 0.520 10.939 12.736 0.2552 -1.2075 0.2743 17649TIP3 OH2 9520 5.411 8.393 4.148 0.2739 -0.3437 0.0162 17649TIP3 H1 9521 5.497 8.372 4.111 0.5803 -1.8890 1.4989 17649TIP3 H2 9522 5.367 8.309 4.155 -1.1273 0.3584 -0.1124 17650TIP3 OH2 9523 3.067 4.692 10.730 0.0205 0.2288 -0.5734 17650TIP3 H1 9524 3.101 4.617 10.681 0.1947 1.1660 -1.9341 17650TIP3 H2 9525 2.984 4.660 10.766 0.1641 -0.6743 -1.0044 17651TIP3 OH2 9526 9.063 2.501 3.292 -0.1460 -0.0067 0.5420 17651TIP3 H1 9527 8.985 2.529 3.245 -0.5605 -0.5387 0.9060 17651TIP3 H2 9528 9.083 2.574 3.351 -0.2604 0.2031 0.3240 17652TIP3 OH2 9529 9.559 2.405 10.630 -0.2174 -0.3798 0.3532 17652TIP3 H1 9530 9.516 2.376 10.711 1.2896 -0.9321 0.9823 17652TIP3 H2 9531 9.595 2.491 10.652 1.6116 -1.2364 0.8188 17653TIP3 OH2 9532 1.014 9.393 0.891 -0.5067 -0.1749 0.9166 17653TIP3 H1 9533 1.102 9.377 0.856 -0.2280 0.7046 1.1810 17653TIP3 H2 9534 0.959 9.404 0.814 -0.1133 0.6138 0.7354 17654TIP3 OH2 9535 4.164 10.815 11.161 -0.5399 0.0409 -0.2226 17654TIP3 H1 9536 4.158 10.761 11.240 -0.5552 2.0644 1.2512 17654TIP3 H2 9537 4.093 10.785 11.105 -2.5626 0.5851 1.8999 17655TIP3 OH2 9538 1.665 1.062 12.690 0.1390 0.0339 -0.2792 17655TIP3 H1 9539 1.749 1.023 12.668 0.4924 0.9547 -0.6146 17655TIP3 H2 9540 1.620 1.072 12.606 -2.3357 -4.6957 0.1365 17656TIP3 OH2 9541 7.050 1.914 10.383 0.1091 -0.2949 0.0699 17656TIP3 H1 9542 6.990 1.956 10.443 -0.1181 0.4500 -0.6650 17656TIP3 H2 9543 7.104 1.985 10.348 0.8818 -0.8417 0.1084 17657TIP3 OH2 9544 3.631 10.080 2.321 0.0268 -0.0875 0.0849 17657TIP3 H1 9545 3.579 10.090 2.241 1.7825 1.3059 -0.9487 17657TIP3 H2 9546 3.584 10.014 2.372 -1.8540 -0.0584 -1.4944 17658TIP3 OH2 9547 0.488 6.958 2.307 -0.3617 -0.0573 -0.6458 17658TIP3 H1 9548 0.464 6.924 2.220 -0.9804 0.8857 -0.8496 17658TIP3 H2 9549 0.446 7.044 2.312 0.0653 0.1012 0.4059 17659TIP3 OH2 9550 3.152 9.230 0.381 -0.0773 0.0542 0.8848 17659TIP3 H1 9551 3.089 9.277 0.327 0.4906 0.3085 0.4221 17659TIP3 H2 9552 3.099 9.175 0.439 -0.7426 -1.5024 -1.0563 17660TIP3 OH2 9553 11.764 10.233 12.239 -0.3333 0.0249 -0.2123 17660TIP3 H1 9554 11.670 10.250 12.231 -0.6896 -1.4598 0.3719 17660TIP3 H2 9555 11.806 10.310 12.201 -1.7696 -0.6057 -3.4317 17661TIP3 OH2 9556 10.765 7.128 10.388 0.4344 0.1142 -0.1956 17661TIP3 H1 9557 10.764 7.223 10.399 -0.4734 -0.1458 3.0854 17661TIP3 H2 9558 10.677 7.106 10.358 0.4938 0.2554 -0.4791 17662TIP3 OH2 9559 1.834 3.613 0.467 0.1369 0.1035 0.9736 17662TIP3 H1 9560 1.781 3.655 0.398 2.1340 -1.6978 -1.8871 17662TIP3 H2 9561 1.770 3.589 0.534 -2.1750 0.8604 -0.7964 17663TIP3 OH2 9562 1.158 8.429 2.943 0.0542 1.4514 0.0873 17663TIP3 H1 9563 1.216 8.420 3.018 -0.6545 1.7166 0.6772 17663TIP3 H2 9564 1.092 8.492 2.971 -1.9769 -0.6556 0.3922 17664TIP3 OH2 9565 7.695 9.019 2.099 -1.0018 -0.0932 -0.4523 17664TIP3 H1 9566 7.660 8.945 2.049 -1.2408 0.5177 -1.2229 17664TIP3 H2 9567 7.688 9.093 2.039 -0.5734 0.5142 0.2319 17665TIP3 OH2 9568 3.649 9.850 12.388 -0.3441 -0.0436 -0.6636 17665TIP3 H1 9569 3.722 9.789 12.371 -0.3292 0.3739 -2.1798 17665TIP3 H2 9570 3.689 9.937 12.384 -0.8193 0.1641 -0.9901 17666TIP3 OH2 9571 7.112 8.219 0.479 0.5957 0.4694 -0.0899 17666TIP3 H1 9572 7.192 8.172 0.501 1.1742 1.3675 -0.2266 17666TIP3 H2 9573 7.137 8.311 0.479 -0.9387 0.9846 2.1768 17667TIP3 OH2 9574 1.795 11.709 10.683 0.1045 0.2083 -0.1788 17667TIP3 H1 9575 1.868 11.766 10.659 0.0569 1.4764 2.3219 17667TIP3 H2 9576 1.775 11.660 10.603 2.9404 0.6057 -1.2464 17668TIP3 OH2 9577 10.844 6.608 1.553 0.7982 0.4210 0.1166 17668TIP3 H1 9578 10.777 6.646 1.609 -0.7998 0.3681 -1.6596 17668TIP3 H2 9579 10.887 6.541 1.608 -0.8502 0.2002 1.1851 17669TIP3 OH2 9580 0.569 10.134 0.804 0.0475 -0.3593 -0.2626 17669TIP3 H1 9581 0.473 10.130 0.808 -0.0456 0.9928 -0.7498 17669TIP3 H2 9582 0.591 10.218 0.845 1.0730 -0.8847 0.3133 17670TIP3 OH2 9583 1.081 2.323 11.569 -0.7204 0.6093 -0.1958 17670TIP3 H1 9584 1.014 2.379 11.606 -2.5762 -1.8686 0.4901 17670TIP3 H2 9585 1.160 2.341 11.621 -1.8534 0.9928 1.4525 17671TIP3 OH2 9586 6.474 1.814 9.084 -0.4021 0.0445 0.0283 17671TIP3 H1 9587 6.410 1.745 9.102 1.1868 -1.1297 1.4984 17671TIP3 H2 9588 6.558 1.775 9.105 0.8217 1.6011 -1.7029 17672TIP3 OH2 9589 1.349 6.002 2.512 -0.0468 0.5932 -0.2233 17672TIP3 H1 9590 1.396 6.084 2.498 0.3331 0.3397 -0.4385 17672TIP3 H2 9591 1.403 5.935 2.470 0.7556 -0.0951 1.7846 17673TIP3 OH2 9592 10.159 1.913 1.767 0.3738 0.3660 0.2328 17673TIP3 H1 9593 10.178 1.916 1.674 -0.3376 -0.2670 0.0571 17673TIP3 H2 9594 10.078 1.963 1.777 -0.7844 -1.4040 0.1558 17674TIP3 OH2 9595 7.460 10.496 12.584 0.1833 0.2803 -0.1849 17674TIP3 H1 9596 7.400 10.506 12.511 -1.3597 -0.2742 0.9604 17674TIP3 H2 9597 7.512 10.419 12.562 0.7202 0.9467 -1.3247 17675TIP3 OH2 9598 8.562 6.860 0.561 -0.5740 0.3905 0.1314 17675TIP3 H1 9599 8.601 6.792 0.615 1.1148 0.5954 -0.7794 17675TIP3 H2 9600 8.528 6.924 0.623 0.3539 0.0907 0.9674 17676TIP3 OH2 9601 0.829 11.818 8.921 0.6231 -0.4410 0.2148 17676TIP3 H1 9602 0.809 11.746 8.862 1.2029 -0.0272 -0.5020 17676TIP3 H2 9603 0.919 11.842 8.900 -0.3190 2.1225 -1.3273 17677TIP3 OH2 9604 3.584 11.769 12.162 -0.0500 -0.5192 0.1583 17677TIP3 H1 9605 3.629 11.737 12.240 -0.6283 -0.2844 0.5952 17677TIP3 H2 9606 3.522 11.833 12.195 1.4355 1.4812 -0.7434 17678TIP3 OH2 9607 2.903 9.767 2.878 0.3133 0.3448 0.2967 17678TIP3 H1 9608 2.942 9.710 2.811 1.2177 0.3793 0.7751 17678TIP3 H2 9609 2.857 9.835 2.828 0.4314 0.0045 -0.2850 17679TIP3 OH2 9610 7.995 8.913 11.418 0.0370 -0.3917 0.5947 17679TIP3 H1 9611 8.008 8.848 11.487 -0.6379 -1.7281 -0.5059 17679TIP3 H2 9612 8.074 8.908 11.365 0.0868 -0.1278 0.6421 17680TIP3 OH2 9613 0.031 0.330 1.696 -0.7292 -0.0437 -0.2464 17680TIP3 H1 9614 -0.044 0.386 1.719 -0.3729 0.4920 -0.3630 17680TIP3 H2 9615 0.104 0.368 1.744 -0.5805 -0.7299 0.0797 17681TIP3 OH2 9616 8.213 8.991 2.139 -0.7471 -0.0818 -0.5625 17681TIP3 H1 9617 8.183 8.926 2.202 0.4538 0.2722 0.4055 17681TIP3 H2 9618 8.147 8.989 2.069 -2.2962 -0.2394 0.8425 17682TIP3 OH2 9619 8.591 2.579 9.279 -0.0005 -0.2407 -0.3410 17682TIP3 H1 9620 8.663 2.544 9.333 0.8574 1.5402 -0.2556 17682TIP3 H2 9621 8.632 2.600 9.195 -1.0907 -1.9160 -1.3454 17683TIP3 OH2 9622 11.649 9.263 2.139 -0.1358 0.3289 -0.0717 17683TIP3 H1 9623 11.737 9.249 2.104 0.2313 -1.0927 1.3250 17683TIP3 H2 9624 11.600 9.186 2.112 -0.3868 0.1587 0.8368 17684TIP3 OH2 9625 4.317 7.646 1.409 0.0011 -0.7239 0.3331 17684TIP3 H1 9626 4.410 7.642 1.433 0.3465 -0.3512 -0.8813 17684TIP3 H2 9627 4.284 7.723 1.454 0.5228 -0.2923 -0.0144 17685TIP3 OH2 9628 4.181 7.499 2.834 -0.9296 0.0460 -0.1320 17685TIP3 H1 9629 4.254 7.500 2.897 -0.7608 1.5597 -0.3187 17685TIP3 H2 9630 4.214 7.449 2.760 -0.0296 0.7887 -0.2490 17686TIP3 OH2 9631 10.432 2.234 7.885 -0.0922 -0.3191 -0.2614 17686TIP3 H1 9632 10.427 2.138 7.884 0.8924 -0.4052 -2.5872 17686TIP3 H2 9633 10.347 2.262 7.850 -0.6767 -0.2516 1.1063 17687TIP3 OH2 9634 3.018 6.178 11.663 0.5765 -0.4350 0.4492 17687TIP3 H1 9635 3.068 6.152 11.741 3.0599 0.5561 -0.7053 17687TIP3 H2 9636 2.992 6.268 11.681 0.5301 -0.4417 0.4138 17688TIP3 OH2 9637 0.223 10.968 11.783 0.4129 -0.1405 0.4478 17688TIP3 H1 9638 0.294 11.029 11.804 1.6482 -1.2001 -0.4519 17688TIP3 H2 9639 0.144 11.020 11.790 1.4537 1.7599 -0.8800 17689TIP3 OH2 9640 2.049 4.549 11.630 -0.1204 0.2099 -0.0679 17689TIP3 H1 9641 2.100 4.549 11.549 -0.2773 1.4522 -0.1868 17689TIP3 H2 9642 2.090 4.482 11.685 0.7479 0.2007 -0.7103 17690TIP3 OH2 9643 4.251 6.230 3.161 0.0844 -0.2801 0.1483 17690TIP3 H1 9644 4.222 6.321 3.156 -0.6571 -0.4956 0.3257 17690TIP3 H2 9645 4.345 6.235 3.175 0.1391 0.4520 -0.4417 17691TIP3 OH2 9646 1.141 5.917 1.767 -0.0668 -0.0166 -0.1148 17691TIP3 H1 9647 1.047 5.934 1.767 -0.1993 -0.7122 0.4025 17691TIP3 H2 9648 1.170 5.947 1.680 -0.6921 0.5472 -0.1372 17692TIP3 OH2 9649 0.210 3.539 12.588 0.3276 -0.8087 -0.3427 17692TIP3 H1 9650 0.267 3.520 12.663 0.5637 1.8667 0.2370 17692TIP3 H2 9651 0.124 3.506 12.614 0.5478 -0.4995 0.8284 17693TIP3 OH2 9652 9.960 6.982 3.771 -0.5099 0.3084 -0.2577 17693TIP3 H1 9653 9.994 6.899 3.803 -1.9891 -0.4142 -0.4693 17693TIP3 H2 9654 10.032 7.020 3.721 -0.1357 -1.3384 -1.0263 17694TIP3 OH2 9655 5.643 11.082 9.579 0.3746 -0.0629 0.1619 17694TIP3 H1 9656 5.725 11.033 9.577 0.8068 0.6560 -1.0856 17694TIP3 H2 9657 5.606 11.064 9.665 2.6970 1.0046 1.4810 17695TIP3 OH2 9658 2.865 8.923 1.340 0.5500 0.2600 0.5687 17695TIP3 H1 9659 2.872 8.923 1.244 1.4435 -0.8124 0.6167 17695TIP3 H2 9660 2.839 9.013 1.362 -0.6770 0.2652 -0.7327 17696TIP3 OH2 9661 0.557 10.955 2.073 -0.8391 0.5842 0.0740 17696TIP3 H1 9662 0.587 10.997 1.992 1.6775 0.8514 1.0446 17696TIP3 H2 9663 0.607 10.874 2.079 -3.1048 -0.9080 -0.0142 17697TIP3 OH2 9664 11.774 5.168 2.024 0.3968 -0.2445 0.1654 17697TIP3 H1 9665 11.690 5.193 1.986 0.6461 -0.5404 -0.5951 17697TIP3 H2 9666 11.771 5.073 2.030 0.7662 -0.2734 -0.0808 17698TIP3 OH2 9667 4.114 2.175 2.804 -0.1522 0.0134 0.6327 17698TIP3 H1 9668 4.168 2.127 2.741 0.6016 0.2852 1.0567 17698TIP3 H2 9669 4.044 2.113 2.828 -0.9980 0.2296 -1.1429 17699TIP3 OH2 9670 3.047 11.279 9.285 -0.1455 -0.7696 -0.7195 17699TIP3 H1 9671 2.994 11.279 9.205 0.6381 -1.1489 -1.2513 17699TIP3 H2 9672 3.035 11.192 9.322 0.6994 -1.1188 -1.2506 17700TIP3 OH2 9673 9.515 11.416 11.353 0.0283 0.1650 -0.4967 17700TIP3 H1 9674 9.518 11.500 11.308 0.4666 0.5010 0.1429 17700TIP3 H2 9675 9.539 11.436 11.443 -0.7174 -0.5091 -0.1280 17701TIP3 OH2 9676 1.887 6.559 1.073 0.5815 0.1015 -0.6115 17701TIP3 H1 9677 1.908 6.625 1.008 -1.5144 1.1206 -0.3500 17701TIP3 H2 9678 1.791 6.551 1.069 0.5552 -1.0950 1.1051 17702TIP3 OH2 9679 2.274 8.878 9.443 0.1624 0.6389 0.3997 17702TIP3 H1 9680 2.285 8.972 9.430 0.9946 0.4439 -0.4206 17702TIP3 H2 9681 2.180 8.863 9.435 0.0146 1.4032 0.6094 17703TIP3 OH2 9682 11.507 8.209 12.652 0.1877 -0.0964 -0.0668 17703TIP3 H1 9683 11.571 8.280 12.653 -0.5574 0.5833 0.3241 17703TIP3 H2 9684 11.473 8.208 12.562 0.2238 0.0244 -0.0822 17704TIP3 OH2 9685 7.847 4.783 1.222 -0.2502 -0.1228 -0.6761 17704TIP3 H1 9686 7.846 4.690 1.201 0.8836 0.2098 -2.4830 17704TIP3 H2 9687 7.848 4.787 1.317 -0.7066 -1.9291 -0.5632 17705TIP3 OH2 9688 3.047 7.973 10.387 -0.4449 0.0122 -0.3283 17705TIP3 H1 9689 3.021 7.945 10.475 -0.3945 -0.2327 -0.3903 17705TIP3 H2 9690 3.070 8.066 10.397 0.1478 -0.1665 0.0498 17706TIP3 OH2 9691 4.586 2.882 10.154 -0.1039 -0.0076 -0.4089 17706TIP3 H1 9692 4.549 2.802 10.115 -2.9395 0.2965 1.3641 17706TIP3 H2 9693 4.644 2.850 10.224 1.2310 -0.4747 -1.6784 17707TIP3 OH2 9694 6.023 9.564 8.967 -0.2235 -0.0677 0.3093 17707TIP3 H1 9695 6.049 9.581 8.877 -1.1961 3.0711 0.4667 17707TIP3 H2 9696 6.090 9.505 9.002 1.4891 0.5156 -1.8002 17708TIP3 OH2 9697 3.489 7.341 3.290 -0.2789 -0.4399 -0.2306 17708TIP3 H1 9698 3.536 7.295 3.220 0.8908 0.3816 -0.0167 17708TIP3 H2 9699 3.477 7.430 3.256 -0.1705 -0.1818 0.3912 17709TIP3 OH2 9700 11.437 6.446 9.256 0.1487 0.0120 0.0435 17709TIP3 H1 9701 11.372 6.382 9.286 0.8956 -1.5076 -1.3925 17709TIP3 H2 9702 11.518 6.419 9.299 0.4907 -0.0821 -0.6396 17710TIP3 OH2 9703 8.953 8.378 2.231 0.3912 0.1936 -0.3740 17710TIP3 H1 9704 8.877 8.397 2.286 0.2795 -0.6144 -0.2446 17710TIP3 H2 9705 8.917 8.357 2.145 0.3756 -1.3359 -0.0176 17711TIP3 OH2 9706 5.420 8.647 2.230 0.5652 -0.2421 0.2247 17711TIP3 H1 9707 5.440 8.636 2.323 0.6941 2.5399 0.5878 17711TIP3 H2 9708 5.332 8.684 2.229 0.9167 0.6045 -0.7044 17712TIP3 OH2 9709 4.996 1.061 9.120 -0.1885 0.2802 -0.1596 17712TIP3 H1 9710 5.046 1.025 9.047 -0.7905 -1.1468 0.0957 17712TIP3 H2 9711 5.026 1.013 9.197 -1.1058 0.2181 0.1800 17713TIP3 OH2 9712 5.243 3.070 8.736 0.3787 -0.9052 0.0120 17713TIP3 H1 9713 5.150 3.067 8.713 0.8762 -2.6963 -2.1571 17713TIP3 H2 9714 5.280 3.136 8.677 0.7802 -1.6146 -0.5452 17714TIP3 OH2 9715 10.984 1.146 9.536 -0.1814 -0.1148 0.6437 17714TIP3 H1 9716 11.019 1.206 9.602 2.0205 -2.9741 2.3399 17714TIP3 H2 9717 11.058 1.131 9.477 -1.6099 1.0548 -1.5524 17715TIP3 OH2 9718 6.946 5.609 11.786 0.1778 0.0217 0.1320 17715TIP3 H1 9719 6.950 5.664 11.863 -1.0879 -0.2405 0.4207 17715TIP3 H2 9720 7.037 5.590 11.763 0.5630 0.1417 1.5269 17716TIP3 OH2 9721 8.405 8.670 8.706 0.5094 -0.5649 0.1767 17716TIP3 H1 9722 8.418 8.579 8.735 3.0346 -0.7589 -1.2606 17716TIP3 H2 9723 8.462 8.679 8.630 0.0516 2.1590 0.0625 17717TIP3 OH2 9724 7.336 4.947 10.112 0.2524 -0.5856 -0.3629 17717TIP3 H1 9725 7.254 4.947 10.064 0.5342 0.0969 -0.8465 17717TIP3 H2 9726 7.401 4.916 10.049 0.6260 0.3317 -0.4355 17718TIP3 OH2 9727 10.659 3.381 0.185 -0.4385 0.1663 0.7860 17718TIP3 H1 9728 10.670 3.299 0.138 -2.5618 0.0170 0.4620 17718TIP3 H2 9729 10.746 3.422 0.182 1.3017 -2.9551 2.8055 17719TIP3 OH2 9730 3.164 0.817 4.247 0.5304 0.0569 0.7035 17719TIP3 H1 9731 3.155 0.793 4.339 1.3717 -0.4833 0.6526 17719TIP3 H2 9732 3.248 0.863 4.242 0.4580 0.1424 0.2206 17720TIP3 OH2 9733 11.591 7.161 9.867 -0.2438 0.0636 -0.4645 17720TIP3 H1 9734 11.599 7.165 9.962 3.5110 -1.1681 -0.5394 17720TIP3 H2 9735 11.506 7.121 9.851 -0.7425 -0.1770 2.3817 17721TIP3 OH2 9736 7.925 10.618 9.364 0.7730 -0.3349 0.5997 17721TIP3 H1 9737 7.927 10.622 9.460 0.7162 0.5994 0.5714 17721TIP3 H2 9738 7.946 10.527 9.344 -1.1549 -1.0463 1.5533 17722TIP3 OH2 9739 9.115 10.393 9.741 0.9601 -0.2470 0.1446 17722TIP3 H1 9740 9.089 10.302 9.753 1.5425 -0.1820 2.3705 17722TIP3 H2 9741 9.034 10.443 9.754 0.9093 -0.3782 0.3371 17723TIP3 OH2 9742 5.371 8.011 0.556 0.0443 0.0318 -0.1890 17723TIP3 H1 9743 5.357 8.096 0.514 -1.3392 0.3487 0.8271 17723TIP3 H2 9744 5.437 7.968 0.502 1.1008 1.9153 -0.4838 17724TIP3 OH2 9745 6.864 7.540 8.520 -0.0222 -0.0078 0.3036 17724TIP3 H1 9746 6.846 7.456 8.478 0.0286 0.8862 -1.6633 17724TIP3 H2 9747 6.837 7.605 8.454 0.7205 1.5027 1.4299 17725TIP3 OH2 9748 5.793 9.756 9.479 0.1420 0.3177 0.2582 17725TIP3 H1 9749 5.778 9.671 9.520 0.0746 0.8237 1.3199 17725TIP3 H2 9750 5.857 9.799 9.536 -0.8182 1.4877 0.4900 17726TIP3 OH2 9751 1.270 3.525 0.781 0.3734 -0.4819 -0.0360 17726TIP3 H1 9752 1.299 3.460 0.845 -1.1812 -1.4946 -0.3240 17726TIP3 H2 9753 1.244 3.600 0.835 1.2154 -0.4662 0.3646 17727TIP3 OH2 9754 1.837 4.592 9.893 -0.5266 0.3650 -0.2655 17727TIP3 H1 9755 1.790 4.647 9.956 2.3505 1.5576 0.9963 17727TIP3 H2 9756 1.842 4.646 9.814 0.9385 1.3599 0.4632 17728TIP3 OH2 9757 11.709 4.868 3.115 0.1866 0.2368 -0.3967 17728TIP3 H1 9758 11.787 4.871 3.169 -0.1403 0.1499 0.0830 17728TIP3 H2 9759 11.684 4.775 3.114 0.5309 0.1397 -1.1938 17729TIP3 OH2 9760 10.511 2.292 1.588 -0.3978 -0.3525 0.0152 17729TIP3 H1 9761 10.472 2.307 1.673 0.4152 -0.1453 0.3622 17729TIP3 H2 9762 10.483 2.366 1.534 0.1363 0.1932 0.4810 17730TIP3 OH2 9763 6.312 11.144 2.104 0.5686 0.0391 0.6076 17730TIP3 H1 9764 6.369 11.215 2.133 0.6373 0.8353 -1.3303 17730TIP3 H2 9765 6.279 11.106 2.186 0.4930 2.3082 1.7417 17731TIP3 OH2 9766 0.441 11.353 11.047 -0.1630 -0.3054 0.5522 17731TIP3 H1 9767 0.501 11.420 11.015 0.7721 -0.9526 0.8921 17731TIP3 H2 9768 0.498 11.287 11.087 -1.0934 -1.0193 0.7421 17732TIP3 OH2 9769 7.893 1.243 1.692 0.2298 0.1898 0.4335 17732TIP3 H1 9770 7.806 1.217 1.660 0.2081 1.0984 -0.2868 17732TIP3 H2 9771 7.877 1.279 1.779 0.1413 -1.3100 1.0666 17733TIP3 OH2 9772 7.151 6.763 11.852 0.0905 -0.1121 0.1267 17733TIP3 H1 9773 7.059 6.774 11.825 0.1833 1.3631 0.2898 17733TIP3 H2 9774 7.147 6.704 11.927 -0.5924 -0.9985 -0.5785 17734TIP3 OH2 9775 4.724 2.711 9.595 -0.0343 -0.1140 0.3571 17734TIP3 H1 9776 4.751 2.720 9.686 0.4541 -0.8698 0.2963 17734TIP3 H2 9777 4.632 2.737 9.594 -0.2790 -0.9037 1.2195 17735TIP3 OH2 9778 0.155 7.385 12.103 0.2441 0.1833 -0.4362 17735TIP3 H1 9779 0.168 7.295 12.132 1.6277 0.5548 0.1980 17735TIP3 H2 9780 0.216 7.436 12.157 -1.9252 1.7775 0.6643 17736TIP3 OH2 9781 8.794 2.920 11.029 0.0095 0.0834 0.1138 17736TIP3 H1 9782 8.835 2.995 10.986 1.1887 0.6082 2.0351 17736TIP3 H2 9783 8.710 2.954 11.062 -1.4026 -0.5883 -2.4832 17737TIP3 OH2 9784 4.877 11.629 11.440 0.6667 0.3593 -0.2474 17737TIP3 H1 9785 4.941 11.637 11.370 -0.3997 1.4475 -1.1388 17737TIP3 H2 9786 4.878 11.714 11.484 -0.4826 0.5689 -0.5855 17738TIP3 OH2 9787 1.335 4.578 2.258 -0.1880 0.2289 0.2035 17738TIP3 H1 9788 1.406 4.583 2.195 -0.6079 -0.7505 -0.3689 17738TIP3 H2 9789 1.312 4.669 2.277 1.1436 0.5555 0.3337 17739TIP3 OH2 9790 5.754 9.264 9.132 0.0419 0.0738 -0.3401 17739TIP3 H1 9791 5.665 9.274 9.166 0.5181 -2.3508 2.0309 17739TIP3 H2 9792 5.781 9.352 9.108 -2.0561 1.3218 1.4682 17740TIP3 OH2 9793 0.933 5.597 1.765 0.1583 -0.2537 0.4523 17740TIP3 H1 9794 0.889 5.630 1.686 -0.5770 -0.8296 0.6031 17740TIP3 H2 9795 0.863 5.554 1.815 0.2820 1.4443 2.1918 17741TIP3 OH2 9796 9.891 0.350 12.093 0.1424 0.2870 0.3177 17741TIP3 H1 9797 9.917 0.299 12.016 0.7907 0.6371 0.2923 17741TIP3 H2 9798 9.815 0.400 12.064 -0.4823 -0.6343 0.3358 17742TIP3 OH2 9799 7.816 8.288 9.378 -0.3558 0.1965 0.7901 17742TIP3 H1 9800 7.811 8.381 9.356 -0.9270 -0.0153 -0.0192 17742TIP3 H2 9801 7.730 8.253 9.354 -0.0039 -0.6229 0.6868 17743TIP3 OH2 9802 8.352 4.397 2.479 0.9577 -0.3454 -0.2477 17743TIP3 H1 9803 8.317 4.480 2.449 0.7102 -0.3417 0.0494 17743TIP3 H2 9804 8.313 4.332 2.420 1.5819 -0.2077 -0.8377 17744TIP3 OH2 9805 10.914 1.795 0.315 0.5875 0.5326 -0.6553 17744TIP3 H1 9806 10.943 1.864 0.373 -2.6602 -0.1080 2.0457 17744TIP3 H2 9807 10.994 1.762 0.274 2.5852 3.5994 0.4883 17745TIP3 OH2 9808 11.467 1.275 8.245 0.4124 -0.9205 -0.3669 17745TIP3 H1 9809 11.528 1.203 8.227 1.0147 -0.4239 -0.3300 17745TIP3 H2 9810 11.520 1.354 8.238 -0.7057 -0.3037 -2.5972 17746TIP3 OH2 9811 7.302 9.123 9.561 0.0590 -0.0915 -0.0054 17746TIP3 H1 9812 7.367 9.131 9.491 -1.6026 1.3043 -1.4714 17746TIP3 H2 9813 7.259 9.040 9.544 -0.3236 0.2303 -0.6660 17747TIP3 OH2 9814 5.884 4.552 2.276 0.4918 0.1874 0.3093 17747TIP3 H1 9815 5.799 4.548 2.319 -0.0299 -0.5658 -0.7507 17747TIP3 H2 9816 5.947 4.535 2.347 -0.1762 1.2879 1.2038 17748TIP3 OH2 9817 9.481 3.670 11.583 0.4642 0.0609 -0.1712 17748TIP3 H1 9818 9.443 3.604 11.525 1.2966 -0.1456 -0.5020 17748TIP3 H2 9819 9.411 3.694 11.643 0.7759 -2.8167 1.4846 17749TIP3 OH2 9820 4.660 0.326 4.024 0.6387 0.2964 -0.2328 17749TIP3 H1 9821 4.695 0.367 4.104 0.1383 0.5706 -0.1512 17749TIP3 H2 9822 4.672 0.232 4.037 1.2096 0.3796 -0.1418 17750TIP3 OH2 9823 6.818 3.100 7.817 0.3321 0.0999 0.0913 17750TIP3 H1 9824 6.765 3.056 7.883 1.5963 -0.1337 0.9839 17750TIP3 H2 9825 6.866 3.167 7.866 0.8810 0.2884 -0.6843 17751TIP3 OH2 9826 9.467 0.106 0.243 -0.0959 0.5802 -0.8335 17751TIP3 H1 9827 9.418 0.189 0.246 -1.0806 0.0444 -1.4968 17751TIP3 H2 9828 9.558 0.132 0.254 -0.2891 1.8615 -1.8934 17752TIP3 OH2 9829 0.473 11.175 1.471 0.0574 0.1786 -0.3634 17752TIP3 H1 9830 0.417 11.207 1.400 -0.7970 -0.6943 -0.1144 17752TIP3 H2 9831 0.452 11.081 1.478 -1.4514 0.6008 2.3756 17753TIP3 OH2 9832 3.991 4.570 2.120 0.0828 -0.4830 -0.5294 17753TIP3 H1 9833 3.984 4.665 2.125 0.0471 -0.5473 1.5956 17753TIP3 H2 9834 3.908 4.538 2.156 0.7813 -1.3051 0.4028 17754TIP3 OH2 9835 9.988 5.230 9.536 0.2540 -0.2709 -0.8233 17754TIP3 H1 9836 9.980 5.140 9.567 1.8268 0.3270 1.6832 17754TIP3 H2 9837 9.929 5.236 9.461 0.2270 -3.4009 -1.1718 17755TIP3 OH2 9838 3.528 8.641 3.804 0.0411 -0.3528 0.1192 17755TIP3 H1 9839 3.456 8.670 3.748 2.0817 -0.2238 -2.6502 17755TIP3 H2 9840 3.554 8.720 3.852 -0.4749 0.0341 -0.2276 17756TIP3 OH2 9841 0.127 3.948 0.259 -0.0024 -0.6229 -0.5756 17756TIP3 H1 9842 0.116 4.037 0.294 -1.0195 -0.3555 -1.4984 17756TIP3 H2 9843 0.216 3.923 0.283 -0.7027 -0.5835 2.4425 17757TIP3 OH2 9844 1.406 5.181 2.827 -0.8049 0.1373 0.1700 17757TIP3 H1 9845 1.337 5.158 2.765 -1.4074 -0.9198 1.1751 17757TIP3 H2 9846 1.399 5.113 2.895 -0.3444 1.3945 1.5104 17758TIP3 OH2 9847 6.783 11.162 1.232 -0.3994 0.5187 0.3186 17758TIP3 H1 9848 6.777 11.067 1.238 -0.5407 0.4749 -0.4381 17758TIP3 H2 9849 6.871 11.177 1.197 -0.3543 0.6761 0.4968 17759TIP3 OH2 9850 10.533 8.721 10.320 -0.8116 -0.0152 -0.2422 17759TIP3 H1 9851 10.537 8.816 10.311 4.0950 -0.0929 -1.5190 17759TIP3 H2 9852 10.484 8.707 10.401 -0.7347 3.6327 0.5984 17760TIP3 OH2 9853 9.931 2.317 9.964 0.8791 -0.3225 -0.2460 17760TIP3 H1 9854 9.956 2.336 10.054 -0.9877 -0.0472 0.2479 17760TIP3 H2 9855 9.841 2.285 9.970 0.7007 -0.2559 -2.0194 17761TIP3 OH2 9856 4.176 1.989 12.255 -0.1973 -0.1350 0.0818 17761TIP3 H1 9857 4.214 2.024 12.335 -0.5942 0.2063 0.1287 17761TIP3 H2 9858 4.186 2.060 12.191 0.2547 -0.4610 -0.2133 17762TIP3 OH2 9859 5.262 10.992 9.626 -0.0748 -0.0348 -0.4383 17762TIP3 H1 9860 5.223 10.954 9.547 -0.2059 -1.8220 0.4440 17762TIP3 H2 9861 5.344 10.945 9.637 -1.0700 -1.4113 1.6608 17763TIP3 OH2 9862 4.692 5.261 1.315 0.1438 -0.6931 0.0440 17763TIP3 H1 9863 4.696 5.234 1.406 -0.4038 3.0580 1.3283 17763TIP3 H2 9864 4.599 5.276 1.298 0.2500 -1.2434 -1.1241 17764TIP3 OH2 9865 7.287 11.675 3.721 0.6421 0.2158 -0.3323 17764TIP3 H1 9866 7.262 11.674 3.628 -0.4617 -1.1964 -0.0577 17764TIP3 H2 9867 7.237 11.747 3.759 1.1837 0.8723 -0.8519 17765TIP3 OH2 9868 2.414 0.871 10.775 0.5748 0.1718 0.1563 17765TIP3 H1 9869 2.434 0.816 10.699 2.1857 1.2052 -0.2035 17765TIP3 H2 9870 2.499 0.891 10.814 0.1191 2.7397 0.0200 17766TIP3 OH2 9871 6.285 7.295 1.728 -0.3515 -0.9392 0.0830 17766TIP3 H1 9872 6.372 7.314 1.693 -0.2300 -1.7185 -0.0735 17766TIP3 H2 9873 6.296 7.297 1.823 -0.8230 1.8197 0.1596 17767TIP3 OH2 9874 8.489 4.903 8.974 -0.4913 0.2750 -0.3153 17767TIP3 H1 9875 8.425 4.962 8.935 0.9977 2.0884 -0.1394 17767TIP3 H2 9876 8.521 4.850 8.901 -0.3060 1.1821 -0.9005 17768TIP3 OH2 9877 6.407 10.666 0.223 -0.5962 0.1281 -0.3063 17768TIP3 H1 9878 6.368 10.620 0.298 -1.8206 2.1276 0.3787 17768TIP3 H2 9879 6.435 10.597 0.164 -0.1131 -1.5115 1.7384 17769TIP3 OH2 9880 6.472 0.058 1.679 0.0214 0.2105 -0.2675 17769TIP3 H1 9881 6.487 0.010 1.597 -0.1753 -0.8865 0.3194 17769TIP3 H2 9882 6.378 0.077 1.678 0.2497 1.3788 -0.9093 17770TIP3 OH2 9883 6.047 0.679 9.340 -0.0608 -0.1367 0.0871 17770TIP3 H1 9884 5.993 0.697 9.264 -0.0261 1.0812 0.3393 17770TIP3 H2 9885 6.134 0.662 9.304 0.0403 0.8065 -0.1302 17771TIP3 OH2 9886 11.133 3.053 3.718 1.0404 0.4880 -0.2895 17771TIP3 H1 9887 11.163 3.133 3.675 -0.7891 0.5248 -1.6222 17771TIP3 H2 9888 11.099 2.998 3.647 -3.4858 1.1572 1.0356 17772TIP3 OH2 9889 3.539 3.186 2.053 -0.2846 0.9094 0.3850 17772TIP3 H1 9890 3.627 3.224 2.052 0.0935 0.0697 -0.5603 17772TIP3 H2 9891 3.481 3.258 2.031 0.0076 1.7694 2.2183 17773TIP3 OH2 9892 4.121 10.352 9.548 0.1879 0.2692 0.7339 17773TIP3 H1 9893 4.203 10.346 9.597 0.9619 2.5048 -0.1838 17773TIP3 H2 9894 4.066 10.284 9.586 2.3123 -1.0468 1.6429 17774TIP3 OH2 9895 2.405 3.944 1.721 0.7391 0.0134 -0.3481 17774TIP3 H1 9896 2.378 4.027 1.682 1.6969 0.1268 -0.7917 17774TIP3 H2 9897 2.491 3.961 1.757 1.0026 -0.8239 -0.5526 17775TIP3 OH2 9898 9.101 9.272 9.575 0.3720 -0.3364 0.0293 17775TIP3 H1 9899 9.051 9.320 9.640 -0.4888 0.4540 -1.1667 17775TIP3 H2 9900 9.045 9.272 9.497 1.7606 -0.3938 -1.0131 17776TIP3 OH2 9901 2.850 2.271 2.887 0.3093 0.2955 0.0577 17776TIP3 H1 9902 2.769 2.223 2.905 1.4603 -1.7895 -0.0132 17776TIP3 H2 9903 2.835 2.314 2.803 -0.0181 -1.8925 -1.0844 17777TIP3 OH2 9904 9.227 1.262 9.437 0.5929 -0.0757 0.3135 17777TIP3 H1 9905 9.180 1.244 9.356 -0.9868 -0.4064 1.2581 17777TIP3 H2 9906 9.313 1.293 9.409 -0.2299 0.6970 -1.4984 17778TIP3 OH2 9907 6.563 3.771 3.710 -0.5316 -0.5639 0.3193 17778TIP3 H1 9908 6.478 3.795 3.747 -0.5716 -0.3102 0.0680 17778TIP3 H2 9909 6.606 3.854 3.693 0.1145 -0.6984 1.2189 17779TIP3 OH2 9910 7.585 7.364 4.890 0.8505 0.4782 0.1900 17779TIP3 H1 9911 7.497 7.371 4.854 0.8390 0.2821 0.1831 17779TIP3 H2 9912 7.604 7.452 4.922 0.6854 0.5414 0.1151 17780TIP3 OH2 9913 8.542 10.260 12.582 -0.4061 -0.2817 0.1312 17780TIP3 H1 9914 8.627 10.238 12.619 -2.1748 -0.5578 4.5758 17780TIP3 H2 9915 8.499 10.176 12.567 -0.3463 -0.1119 -1.1448 17781TIP3 OH2 9916 7.709 4.091 12.530 -0.1871 -0.3319 0.5231 17781TIP3 H1 9917 7.673 4.176 12.504 0.6828 -0.0940 0.0551 17781TIP3 H2 9918 7.658 4.027 12.480 0.8149 0.0697 -1.0951 17782TIP3 OH2 9919 6.121 4.983 12.213 0.3236 0.1664 -0.2350 17782TIP3 H1 9920 6.038 4.937 12.222 1.0291 -1.0042 0.5137 17782TIP3 H2 9921 6.098 5.067 12.174 -1.4888 0.7588 1.9233 17783TIP3 OH2 9922 2.528 6.527 1.286 0.1693 0.5408 0.1015 17783TIP3 H1 9923 2.545 6.521 1.192 1.6213 1.4193 0.2659 17783TIP3 H2 9924 2.466 6.600 1.295 -0.5040 0.0139 -0.2137 17784TIP3 OH2 9925 4.634 11.495 11.461 -0.0537 0.0425 -0.1914 17784TIP3 H1 9926 4.571 11.543 11.407 0.2209 0.8830 0.2224 17784TIP3 H2 9927 4.714 11.548 11.456 -0.6377 1.4129 2.8367 17785TIP3 OH2 9928 3.894 9.761 2.472 -0.0359 -0.2901 -0.0246 17785TIP3 H1 9929 3.930 9.849 2.490 1.9285 -0.6455 -1.7633 17785TIP3 H2 9930 3.825 9.776 2.408 0.7148 -0.0298 -0.7944 17786TIP3 OH2 9931 6.024 5.309 12.579 -0.2749 -0.3649 -0.2142 17786TIP3 H1 9932 5.965 5.338 12.509 1.3250 2.8752 -0.3768 17786TIP3 H2 9933 6.088 5.254 12.535 -0.5724 -0.2064 -0.8562 17787TIP3 OH2 9934 4.820 0.874 0.807 -0.4253 -0.1745 -0.0290 17787TIP3 H1 9935 4.822 0.854 0.900 1.2806 -0.2371 -0.0415 17787TIP3 H2 9936 4.815 0.970 0.803 0.3652 -0.1163 0.1586 17788TIP3 OH2 9937 2.517 4.020 10.600 -0.0569 -0.1724 0.3265 17788TIP3 H1 9938 2.531 3.937 10.644 1.2858 0.0059 0.2912 17788TIP3 H2 9939 2.452 4.001 10.532 -0.2496 -1.0343 0.7482 17789TIP3 OH2 9940 2.767 2.023 11.396 -0.0791 0.2631 -0.1187 17789TIP3 H1 9941 2.675 2.033 11.418 0.3080 0.8690 1.3877 17789TIP3 H2 9942 2.789 1.934 11.423 -0.5286 -0.3742 -1.7681 17790TIP3 OH2 9943 8.012 8.575 9.592 -0.5593 -0.7284 -0.2377 17790TIP3 H1 9944 8.018 8.480 9.582 -0.2554 -0.5664 -1.9014 17790TIP3 H2 9945 7.918 8.593 9.588 -0.8838 -1.1595 2.9023 17791TIP3 OH2 9946 0.675 3.703 1.940 0.0795 -0.1520 0.4489 17791TIP3 H1 9947 0.610 3.633 1.935 -0.5397 0.4092 0.4565 17791TIP3 H2 9948 0.759 3.658 1.931 -0.3502 -0.7620 -0.8410 17792TIP3 OH2 9949 3.050 1.329 10.850 -0.5844 0.4571 0.6707 17792TIP3 H1 9950 3.116 1.271 10.812 0.7531 -0.5703 4.1523 17792TIP3 H2 9951 2.967 1.286 10.831 -0.1629 0.6689 -2.0040 17793TIP3 OH2 9952 0.271 10.304 12.377 -0.4049 0.0149 -0.3312 17793TIP3 H1 9953 0.255 10.304 12.282 -0.8330 1.5841 -0.2905 17793TIP3 H2 9954 0.191 10.270 12.415 -0.7149 0.5472 -0.4919 17794TIP3 OH2 9955 10.198 6.091 4.124 -0.3432 -0.6139 0.0396 17794TIP3 H1 9956 10.113 6.137 4.123 -0.5143 -0.9333 -0.4585 17794TIP3 H2 9957 10.175 5.999 4.120 0.0301 -0.7115 0.1303 17795TIP3 OH2 9958 5.630 6.342 0.007 -0.7978 0.1956 0.0042 17795TIP3 H1 9959 5.644 6.430 0.041 0.5058 -0.6839 1.8661 17795TIP3 H2 9960 5.713 6.297 0.022 -0.7042 -0.7778 -2.8911 17796TIP3 OH2 9961 0.448 9.055 12.396 0.6331 -0.0965 0.2975 17796TIP3 H1 9962 0.459 9.010 12.313 1.2969 -0.5625 0.6225 17796TIP3 H2 9963 0.373 9.113 12.383 1.8838 1.2931 -1.2596 17797TIP3 OH2 9964 3.200 9.020 11.199 -1.0235 0.4282 0.1583 17797TIP3 H1 9965 3.174 9.006 11.107 -1.6670 0.7456 0.2898 17797TIP3 H2 9966 3.234 9.109 11.201 -0.0519 0.0723 0.0223 17798TIP3 OH2 9967 6.615 2.867 9.761 0.8921 0.4966 -0.3022 17798TIP3 H1 9968 6.656 2.946 9.797 -1.0709 0.8079 1.4579 17798TIP3 H2 9969 6.581 2.895 9.676 0.8580 1.3685 -0.0168 17799TIP3 OH2 9970 4.757 11.541 0.171 -0.9253 -0.9785 0.0606 17799TIP3 H1 9971 4.823 11.609 0.155 1.2113 -2.7664 0.6370 17799TIP3 H2 9972 4.737 11.507 0.084 0.0493 -1.3702 -0.0272 17800TIP3 OH2 9973 4.110 4.949 3.758 0.5421 -0.1989 -0.1794 17800TIP3 H1 9974 4.063 5.001 3.823 -0.3783 -1.2719 0.0299 17800TIP3 H2 9975 4.182 4.909 3.806 0.3016 -0.3985 0.0149 17801TIP3 OH2 9976 1.850 8.090 12.222 0.3942 -0.1070 -0.4124 17801TIP3 H1 9977 1.837 7.996 12.233 2.3880 -0.3006 0.7848 17801TIP3 H2 9978 1.932 8.096 12.173 0.2420 1.0203 -0.5484 17802TIP3 OH2 9979 8.412 3.505 2.005 0.3114 -0.3667 -0.0124 17802TIP3 H1 9980 8.317 3.495 1.995 0.5109 -4.1056 0.4449 17802TIP3 H2 9981 8.422 3.559 2.084 -1.4705 -1.1801 0.8184 17803TIP3 OH2 9982 0.599 8.840 0.729 0.4582 -0.6209 -0.2803 17803TIP3 H1 9983 0.625 8.926 0.763 2.8674 -0.4329 -2.3041 17803TIP3 H2 9984 0.615 8.846 0.635 -1.5332 -2.5859 -0.8243 17804TIP3 OH2 9985 5.549 3.431 1.527 -0.7911 0.2210 -0.1016 17804TIP3 H1 9986 5.470 3.454 1.478 -1.5679 1.7219 1.7417 17804TIP3 H2 9987 5.516 3.390 1.608 0.3440 0.2385 0.3898 17805TIP3 OH2 9988 6.279 2.856 9.320 -0.6686 0.3300 0.0483 17805TIP3 H1 9989 6.331 2.880 9.243 -0.2710 -1.4071 -0.2814 17805TIP3 H2 9990 6.254 2.765 9.304 -1.7630 0.3690 1.3485 17806TIP3 OH2 9991 2.946 9.913 11.852 0.5435 0.7045 -0.1037 17806TIP3 H1 9992 2.868 9.863 11.877 0.5359 1.3935 1.3127 17806TIP3 H2 9993 2.912 9.989 11.804 0.3801 0.7507 0.0855 17807TIP3 OH2 9994 6.192 8.814 1.412 0.0716 -0.4541 0.0374 17807TIP3 H1 9995 6.135 8.890 1.402 0.6973 0.1230 0.7429 17807TIP3 H2 9996 6.158 8.768 1.488 0.3369 -0.2964 0.2520 17808TIP3 OH2 9997 8.894 3.222 0.074 0.0525 0.0808 0.0406 17808TIP3 H1 9998 8.830 3.227 0.145 -1.5906 -1.3126 -1.2333 17808TIP3 H2 9999 8.855 3.161 0.011 2.5553 -0.6585 -0.9342 17809TIP3 OH210000 4.755 9.122 2.171 0.0792 -0.2820 0.2059 17809TIP3 H110001 4.787 9.084 2.253 -1.0441 -0.4643 0.5768 17809TIP3 H210002 4.749 9.216 2.189 -0.7761 -0.3928 0.5651 17810TIP3 OH210003 5.648 0.196 12.213 -0.9408 0.3129 -0.4319 17810TIP3 H110004 5.697 0.264 12.167 0.2945 -1.4157 -1.8142 17810TIP3 H210005 5.683 0.198 12.302 1.5268 -0.6446 -1.2966 17811TIP3 OH210006 8.600 0.256 2.851 0.7411 -0.3412 0.0853 17811TIP3 H110007 8.549 0.182 2.883 0.8263 -0.1049 0.7868 17811TIP3 H210008 8.657 0.280 2.924 1.9090 -0.6411 -0.6949 17812TIP3 OH210009 2.193 0.959 11.822 -0.4271 -0.3777 0.1975 17812TIP3 H110010 2.154 0.943 11.908 0.2904 -1.6272 0.3148 17812TIP3 H210011 2.276 0.912 11.824 -0.3710 -0.3850 -1.1672 17813TIP3 OH210012 10.963 10.347 12.668 1.0621 0.6716 0.2777 17813TIP3 H110013 10.985 10.256 12.683 1.1580 0.8302 1.1389 17813TIP3 H210014 10.897 10.344 12.599 -3.3764 -0.5955 4.0201 17814TIP3 OH210015 2.038 11.705 8.938 -0.4341 -0.0011 0.2674 17814TIP3 H110016 2.116 11.749 8.972 -1.4919 1.7349 0.6063 17814TIP3 H210017 1.965 11.750 8.982 -1.6798 -0.3799 -1.3364 17815TIP3 OH210018 6.700 7.657 0.471 -0.2791 -0.1927 -0.7642 17815TIP3 H110019 6.702 7.563 0.489 0.4541 0.0213 0.3893 17815TIP3 H210020 6.619 7.670 0.422 -0.5405 -1.3790 -0.6919 17816TIP3 OH210021 2.754 10.280 3.178 0.0124 -0.4395 0.2650 17816TIP3 H110022 2.793 10.253 3.095 -1.4254 0.6280 -0.8047 17816TIP3 H210023 2.768 10.375 3.181 1.7139 -0.6919 2.1871 17817TIP3 OH210024 11.631 6.382 2.136 -0.6337 -0.5224 0.3839 17817TIP3 H110025 11.722 6.375 2.109 -0.7039 -0.9401 0.2337 17817TIP3 H210026 11.598 6.291 2.133 -0.6799 -0.5823 1.7669 17818TIP3 OH210027 6.170 3.191 10.051 0.7924 0.4775 0.3352 17818TIP3 H110028 6.185 3.262 10.114 -0.0276 2.3380 -1.4433 17818TIP3 H210029 6.100 3.223 9.995 0.3697 -1.7977 -0.5467 17819TIP3 OH210030 9.980 3.096 9.035 0.5659 0.2835 0.4229 17819TIP3 H110031 10.070 3.089 9.068 0.8272 0.7308 -0.1815 17819TIP3 H210032 9.960 3.189 9.042 1.4158 0.7926 -2.6497 17820TIP3 OH210033 11.309 11.071 1.217 0.2978 -0.7998 -0.7628 17820TIP3 H110034 11.391 11.109 1.185 -1.4787 1.9172 -2.5052 17820TIP3 H210035 11.321 11.066 1.312 2.4441 -0.4665 -0.9613 17821TIP3 OH210036 7.136 8.173 12.395 0.1682 0.7313 -0.0312 17821TIP3 H110037 7.075 8.242 12.371 0.7832 1.9168 1.6487 17821TIP3 H210038 7.222 8.214 12.390 0.5465 0.0854 0.9531 17822TIP3 OH210039 1.517 8.304 9.300 -0.2114 -0.5322 0.1015 17822TIP3 H110040 1.435 8.320 9.252 -0.5331 0.5394 0.9684 17822TIP3 H210041 1.499 8.334 9.389 1.6697 1.4694 -0.0991 17823TIP3 OH210042 4.334 3.327 11.711 0.7373 -0.0922 -0.6678 17823TIP3 H110043 4.261 3.357 11.766 -0.1515 0.6789 -2.1843 17823TIP3 H210044 4.401 3.298 11.773 -0.5552 -0.0996 0.7857 17824TIP3 OH210045 3.665 8.058 9.330 0.4159 0.4014 0.4421 17824TIP3 H110046 3.691 8.147 9.306 0.4648 0.0127 -1.0028 17824TIP3 H210047 3.572 8.054 9.310 0.4343 0.0954 0.4271 17825TIP3 OH210048 10.469 1.448 4.300 -0.1033 0.7612 0.6922 17825TIP3 H110049 10.450 1.424 4.390 -1.7152 -2.9691 -0.4372 17825TIP3 H210050 10.529 1.381 4.269 -0.4822 1.2740 -1.3061 17826TIP3 OH210051 1.226 3.667 4.026 0.5438 -0.3628 0.6868 17826TIP3 H110052 1.238 3.757 3.997 -0.9461 -0.6965 -1.1272 17826TIP3 H210053 1.186 3.675 4.113 -0.3221 0.7565 0.2123 17827TIP3 OH210054 9.595 4.157 1.164 -0.5845 -1.0262 -0.1442 17827TIP3 H110055 9.673 4.113 1.129 -0.3342 -0.5877 -0.1446 17827TIP3 H210056 9.548 4.188 1.086 0.4466 0.7698 -0.1091 17828TIP3 OH210057 7.565 11.182 12.313 -0.2056 0.0823 -0.4129 17828TIP3 H110058 7.481 11.136 12.318 0.9117 -1.9825 0.5514 17828TIP3 H210059 7.615 11.133 12.248 -0.2365 2.2505 -2.1872 17829TIP3 OH210060 8.827 10.898 3.249 -0.2214 -0.0377 -0.1759 17829TIP3 H110061 8.788 10.816 3.219 -0.0872 -0.9810 2.0431 17829TIP3 H210062 8.753 10.955 3.269 -0.3156 0.3960 -1.6263 17830TIP3 OH210063 0.482 1.543 10.612 -0.4559 0.4765 0.1470 17830TIP3 H110064 0.508 1.635 10.606 0.3096 0.2504 -0.1032 17830TIP3 H210065 0.390 1.546 10.638 -0.1365 1.2960 1.2488 17831TIP3 OH210066 10.460 0.270 4.333 -0.5664 -0.0415 0.0752 17831TIP3 H110067 10.491 0.338 4.394 -0.0513 1.4326 -1.7473 17831TIP3 H210068 10.503 0.190 4.363 2.1515 1.2233 -0.1356 17832TIP3 OH210069 5.706 8.392 1.864 0.2982 -0.3159 0.0687 17832TIP3 H110070 5.724 8.302 1.889 -0.2747 -0.6573 -0.6948 17832TIP3 H210071 5.615 8.407 1.889 0.8186 0.5781 1.6063 17833TIP3 OH210072 10.007 7.673 8.081 0.3669 -0.0541 0.3729 17833TIP3 H110073 9.937 7.711 8.028 0.2926 0.8876 1.1021 17833TIP3 H210074 10.009 7.581 8.056 -1.7597 -0.3353 0.9779 17834TIP3 OH210075 6.768 5.411 2.522 -0.4004 -0.5983 0.3037 17834TIP3 H110076 6.819 5.411 2.603 1.3617 -0.8561 -0.7619 17834TIP3 H210077 6.816 5.353 2.463 -0.8652 0.6432 -1.3809 17835TIP3 OH210078 5.691 11.579 10.317 0.2475 0.0034 0.5257 17835TIP3 H110079 5.596 11.573 10.326 -0.1340 2.0663 -1.3331 17835TIP3 H210080 5.725 11.542 10.399 -2.2176 1.3293 2.3010 17836TIP3 OH210081 2.999 11.725 0.863 -0.0590 0.4636 0.2528 17836TIP3 H110082 2.955 11.641 0.848 2.6964 -1.1612 0.4312 17836TIP3 H210083 2.932 11.791 0.846 -2.1169 -1.7331 -0.8015 17837TIP3 OH210084 5.131 11.686 2.040 0.2393 0.0400 -0.2102 17837TIP3 H110085 5.206 11.703 2.097 -0.5021 1.4627 0.3769 17837TIP3 H210086 5.105 11.772 2.007 -1.2468 -0.3945 -0.2458 17838TIP3 OH210087 3.042 5.403 1.711 -0.2352 0.6324 0.0555 17838TIP3 H110088 3.052 5.317 1.752 -1.3511 0.3400 -0.2357 17838TIP3 H210089 3.114 5.408 1.647 0.9891 0.7362 1.3949 17839TIP3 OH210090 7.653 10.908 9.401 0.5644 -0.2201 0.4846 17839TIP3 H110091 7.590 10.932 9.333 1.6920 -1.2956 -0.9959 17839TIP3 H210092 7.641 10.813 9.412 0.3503 -0.0564 1.8789 17840TIP3 OH210093 11.724 0.914 8.786 0.2775 -0.0370 0.1550 17840TIP3 H110094 11.736 0.993 8.734 0.0549 0.1996 0.4530 17840TIP3 H210095 11.719 0.843 8.722 -2.1119 0.4673 -0.3350 17841TIP3 OH210096 1.518 9.157 3.704 0.1780 -0.0587 0.0468 17841TIP3 H110097 1.535 9.220 3.634 0.3771 -1.5466 -1.3154 17841TIP3 H210098 1.434 9.117 3.680 1.3956 -2.3196 -0.7651 17842TIP3 OH210099 11.398 2.328 2.803 -0.3048 0.1546 -0.5160 17842TIP3 H110100 11.420 2.387 2.875 0.9373 -0.6151 -0.2184 17842TIP3 H210101 11.483 2.295 2.773 -0.9597 -1.8792 -0.3023 17843TIP3 OH210102 11.476 2.841 11.995 0.1517 0.4017 -0.4328 17843TIP3 H110103 11.548 2.840 11.932 -0.8439 -0.6091 -1.5879 17843TIP3 H210104 11.418 2.770 11.967 -1.5089 1.4427 0.2440 17844TIP3 OH210105 7.517 5.468 12.745 0.5219 0.1281 -0.1075 17844TIP3 H110106 7.606 5.433 12.751 1.5638 2.4320 -0.7130 17844TIP3 H210107 7.513 5.535 12.813 -0.2480 1.0162 -0.9787 17845TIP3 OH210108 3.704 3.067 0.918 -0.6599 0.5711 0.1291 17845TIP3 H110109 3.776 3.123 0.888 -1.2962 1.3003 -0.0471 17845TIP3 H210110 3.715 3.063 1.013 0.9645 -1.2007 -0.0756 17846TIP3 OH210111 5.241 9.150 0.695 -0.1752 0.2086 -0.2589 17846TIP3 H110112 5.153 9.188 0.697 0.2409 1.2066 -0.1701 17846TIP3 H210113 5.241 9.084 0.764 -0.7450 0.4542 -0.0184 17847TIP3 OH210114 5.963 10.782 9.920 -0.8073 -0.9230 0.4167 17847TIP3 H110115 5.875 10.788 9.958 -1.1072 -1.6179 -0.1381 17847TIP3 H210116 5.957 10.710 9.858 0.2101 -1.0815 0.4889 17848TIP3 OH210117 9.931 1.195 10.142 0.1046 -0.0826 -0.0327 17848TIP3 H110118 9.972 1.137 10.207 0.9922 -1.1859 -1.4928 17848TIP3 H210119 10.005 1.234 10.095 -0.4766 -0.8333 -1.6501 17849TIP3 OH210120 9.687 5.416 8.927 0.2966 -0.3020 -0.3329 17849TIP3 H110121 9.646 5.350 8.983 -1.0051 2.4141 2.2277 17849TIP3 H210122 9.779 5.391 8.923 -0.0973 -2.0837 0.7640 17850TIP3 OH210123 5.267 10.314 9.412 0.0166 0.3518 -0.1321 17850TIP3 H110124 5.308 10.230 9.431 -0.7600 -0.0630 -0.2459 17850TIP3 H210125 5.202 10.294 9.344 -0.4604 0.9639 0.1318 17851TIP3 OH210126 11.896 2.425 2.435 0.3151 0.2956 0.5138 17851TIP3 H110127 11.813 2.468 2.416 0.6170 0.5600 -0.2646 17851TIP3 H210128 11.881 2.333 2.415 0.0486 0.2500 0.9150 17852TIP3 OH210129 1.188 5.977 0.055 0.3956 -0.1193 0.3280 17852TIP3 H110130 1.252 6.046 0.067 0.0947 0.2482 -0.1403 17852TIP3 H210131 1.185 5.963 -0.040 0.0821 -0.4189 0.3775 17853TIP3 OH210132 5.467 4.827 3.620 -0.5075 0.2521 0.4783 17853TIP3 H110133 5.432 4.909 3.586 0.3579 0.8564 1.0060 17853TIP3 H210134 5.540 4.806 3.561 0.0917 0.5540 1.0936 17854TIP3 OH210135 11.280 8.602 12.592 0.2830 -0.2584 0.2211 17854TIP3 H110136 11.358 8.645 12.628 -0.0104 0.7402 -0.2952 17854TIP3 H210137 11.278 8.516 12.635 1.3072 -0.0517 0.7160 17855TIP3 OH210138 10.843 8.999 3.447 -0.0710 -0.0795 0.1513 17855TIP3 H110139 10.854 8.999 3.352 1.5001 -0.7385 0.2963 17855TIP3 H210140 10.892 8.922 3.476 0.3738 0.7072 1.5690 17856TIP3 OH210141 6.190 8.418 8.509 0.5051 0.1123 1.0606 17856TIP3 H110142 6.219 8.328 8.493 1.6606 0.7169 -0.4778 17856TIP3 H210143 6.201 8.462 8.425 -0.1587 1.6660 1.7538 17857TIP3 OH210144 7.287 2.121 3.275 -0.0593 0.1366 0.3127 17857TIP3 H110145 7.203 2.077 3.285 0.5473 -1.0099 0.5566 17857TIP3 H210146 7.304 2.161 3.360 0.2974 -0.8564 0.7241 17858TIP3 OH210147 11.314 5.278 12.610 0.2563 -0.3087 0.5280 17858TIP3 H110148 11.376 5.247 12.544 0.3893 -0.0330 0.5164 17858TIP3 H210149 11.261 5.202 12.632 0.5281 -0.5231 0.4551 17859TIP3 OH210150 9.314 9.756 12.595 -0.2305 0.1905 -0.2157 17859TIP3 H110151 9.309 9.778 12.502 0.7759 0.6059 -0.1844 17859TIP3 H210152 9.223 9.752 12.624 -0.6190 -1.1996 -1.5043 17860TIP3 OH210153 9.029 8.639 1.177 0.4350 0.5037 0.4936 17860TIP3 H110154 9.036 8.551 1.141 -3.3348 0.2361 -0.0515 17860TIP3 H210155 9.040 8.628 1.271 -0.2003 -0.6109 0.4510 17861TIP3 OH210156 0.103 3.723 4.354 0.2355 -0.8491 0.0439 17861TIP3 H110157 0.121 3.814 4.378 0.6787 -1.0315 0.4077 17861TIP3 H210158 0.189 3.683 4.344 0.0665 -1.6260 1.4367 17862TIP3 OH210159 6.195 3.287 3.202 0.5736 -0.0682 0.1493 17862TIP3 H110160 6.122 3.270 3.142 1.4359 0.2169 -1.0180 17862TIP3 H210161 6.194 3.214 3.263 -0.2331 -0.4506 -0.3046 17863TIP3 OH210162 11.059 4.322 12.436 0.2841 -0.4231 -0.1429 17863TIP3 H110163 11.110 4.388 12.389 0.0346 -0.1798 -0.0698 17863TIP3 H210164 11.034 4.365 12.518 1.5344 -1.1530 0.6575 17864TIP3 OH210165 0.769 4.905 12.680 -1.0249 0.8502 0.3232 17864TIP3 H110166 0.755 4.845 12.754 0.0080 0.2619 0.0553 17864TIP3 H210167 0.847 4.872 12.637 -1.2873 1.5292 -0.7068 17865TIP3 OH210168 11.109 5.532 10.234 0.2899 0.7801 -0.1094 17865TIP3 H110169 11.017 5.504 10.229 0.7240 -1.0612 0.9906 17865TIP3 H210170 11.109 5.622 10.202 -1.8989 0.8301 -0.1252 17866TIP3 OH210171 9.919 9.018 0.945 0.3428 0.1670 -0.1626 17866TIP3 H110172 9.920 8.926 0.920 2.4678 -0.3962 1.6523 17866TIP3 H210173 9.964 9.020 1.030 -1.0165 2.6881 0.6007 17867TIP3 OH210174 0.656 8.824 3.189 0.2785 -0.0176 0.7864 17867TIP3 H110175 0.581 8.883 3.200 0.5603 0.2509 1.2833 17867TIP3 H210176 0.673 8.790 3.277 0.2506 -0.6783 0.5394 17868TIP3 OH210177 8.372 3.335 11.129 -0.2652 0.0358 -0.0497 17868TIP3 H110178 8.437 3.403 11.143 0.0707 -0.3234 0.1702 17868TIP3 H210179 8.324 3.362 11.050 1.2851 -0.5575 -1.2522 17869TIP3 OH210180 7.334 9.501 3.787 0.2201 -0.3983 -0.0289 17869TIP3 H110181 7.382 9.569 3.834 0.5270 0.3986 -1.4311 17869TIP3 H210182 7.376 9.496 3.702 -1.2408 -0.7447 -0.7693 17870TIP3 OH210183 7.649 7.568 8.909 0.3271 0.3279 -0.0037 17870TIP3 H110184 7.727 7.523 8.941 0.6272 -0.9220 -2.2808 17870TIP3 H210185 7.614 7.510 8.842 -2.5823 0.8827 0.9136 17871TIP3 OH210186 6.583 4.844 3.448 0.1256 0.1932 -0.0960 17871TIP3 H110187 6.537 4.928 3.442 -0.6519 -0.0647 1.6457 17871TIP3 H210188 6.592 4.815 3.357 -3.1568 0.2802 -0.5632 17872TIP3 OH210189 8.291 1.622 2.314 0.2043 0.2279 -0.0049 17872TIP3 H110190 8.329 1.561 2.377 1.7073 -1.1658 -2.1067 17872TIP3 H210191 8.352 1.696 2.312 -0.3858 0.7447 0.8851 17873TIP3 OH210192 9.165 10.904 0.460 -0.1728 0.7182 0.4561 17873TIP3 H110193 9.231 10.965 0.427 -0.3800 1.3672 1.2080 17873TIP3 H210194 9.142 10.938 0.546 0.3478 -0.9187 1.2764 17874TIP3 OH210195 10.674 3.571 8.464 -0.2618 0.2042 -0.3919 17874TIP3 H110196 10.757 3.617 8.455 -0.0939 0.5981 2.2713 17874TIP3 H210197 10.611 3.626 8.417 0.6190 1.0028 -0.6782 17875TIP3 OH210198 6.045 3.012 12.251 -0.9066 0.4958 -0.3235 17875TIP3 H110199 6.096 3.017 12.333 0.4541 0.7424 -1.1533 17875TIP3 H210200 6.102 3.051 12.185 -1.4422 -0.8443 -1.6461 17876TIP3 OH210201 3.199 5.937 12.682 -0.6035 -0.4054 -0.2187 17876TIP3 H110202 3.247 6.019 12.689 -2.4822 0.8297 -1.0216 17876TIP3 H210203 3.212 5.894 12.766 2.2273 -0.3902 -0.5428 17877TIP3 OH210204 11.022 1.164 1.854 -0.3186 0.2904 -0.5262 17877TIP3 H110205 10.996 1.192 1.766 0.8546 -0.4094 -1.1151 17877TIP3 H210206 11.064 1.079 1.841 -0.7281 -0.1396 0.8056 17878TIP3 OH210207 6.255 1.144 0.548 0.0996 -0.2601 0.5664 17878TIP3 H110208 6.331 1.191 0.583 -0.6514 -0.0815 2.0491 17878TIP3 H210209 6.185 1.161 0.612 -1.1657 -0.4878 -0.7162 17879TIP3 OH210210 6.354 5.720 12.806 -0.8184 -0.1591 0.3514 17879TIP3 H110211 6.301 5.671 12.744 0.2602 -0.3197 -0.4712 17879TIP3 H210212 6.398 5.787 12.753 -0.7277 0.4105 1.1235 17880TIP3 OH210213 4.705 11.463 3.535 -0.1447 -0.4892 0.3534 17880TIP3 H110214 4.733 11.401 3.602 -0.3633 -2.1087 -0.9645 17880TIP3 H210215 4.610 11.451 3.530 -0.4899 1.4341 1.4350 17881TIP3 OH210216 8.419 2.357 4.181 -0.0097 -0.3400 -0.3535 17881TIP3 H110217 8.435 2.274 4.226 -1.2099 0.8937 2.6687 17881TIP3 H210218 8.497 2.409 4.198 0.1872 -0.3668 -1.1212 17882TIP3 OH210219 11.724 3.172 4.623 -1.0626 -0.1625 -0.3836 17882TIP3 H110220 11.799 3.114 4.636 -0.1999 1.3871 2.5203 17882TIP3 H210221 11.650 3.114 4.609 0.4761 -1.7687 -2.3530 17883TIP3 OH210222 6.643 5.899 3.141 0.3973 -0.1835 -0.2579 17883TIP3 H110223 6.582 5.840 3.186 2.1485 -1.4136 0.6213 17883TIP3 H210224 6.664 5.853 3.060 2.0584 -1.0436 0.5997 17884TIP3 OH210225 0.006 4.118 10.213 0.0345 -0.1926 -0.5984 17884TIP3 H110226 0.046 4.132 10.128 1.7779 0.0278 0.2061 17884TIP3 H210227 0.069 4.063 10.260 -0.5234 0.3037 0.7800 17885TIP3 OH210228 9.878 5.290 11.144 0.3228 -0.3493 0.1117 17885TIP3 H110229 9.810 5.325 11.201 0.5145 0.1235 0.0567 17885TIP3 H210230 9.920 5.368 11.106 2.1441 -0.5256 1.6039 17886TIP3 OH210231 1.424 11.273 1.840 0.0774 -0.0580 -0.2651 17886TIP3 H110232 1.375 11.307 1.914 -1.5169 -1.2190 -0.7195 17886TIP3 H210233 1.489 11.340 1.820 0.3081 0.4257 1.9350 17887TIP3 OH210234 7.279 3.897 9.604 0.1134 0.3406 0.2009 17887TIP3 H110235 7.241 3.819 9.645 -1.4879 0.2466 -1.3686 17887TIP3 H210236 7.254 3.969 9.663 -1.4671 0.1077 -0.1452 17888TIP3 OH210237 10.515 2.830 1.466 -0.1879 -0.5021 -0.7451 17888TIP3 H110238 10.592 2.870 1.426 1.7554 -0.6280 2.5301 17888TIP3 H210239 10.525 2.737 1.449 -0.1835 -0.4230 -1.1916 17889TIP3 OH210240 9.908 9.390 0.246 0.1576 -0.0974 -0.0591 17889TIP3 H110241 9.869 9.469 0.209 -0.7810 -0.1240 0.8028 17889TIP3 H210242 9.833 9.341 0.281 0.5110 -2.1762 -2.0036 17890TIP3 OH210243 6.351 10.975 3.729 -0.4740 0.0107 -0.0168 17890TIP3 H110244 6.305 11.014 3.654 -0.1927 0.4386 0.0281 17890TIP3 H210245 6.364 11.048 3.790 -1.0292 -0.4101 0.6158 17891TIP3 OH210246 5.697 8.486 3.041 0.0296 -0.3113 -0.5686 17891TIP3 H110247 5.718 8.448 2.955 2.1129 -2.5175 0.7926 17891TIP3 H210248 5.610 8.451 3.061 0.4369 -1.5610 -0.8896 17892TIP3 OH210249 10.977 10.147 12.312 0.0649 -0.0555 -0.0054 17892TIP3 H110250 10.936 10.234 12.310 0.7562 0.2909 0.5617 17892TIP3 H210251 10.927 10.096 12.249 -0.2363 0.8093 -0.4850 17893TIP3 OH210252 0.466 2.949 4.069 -0.0976 0.0256 -0.0177 17893TIP3 H110253 0.388 2.916 4.114 -0.5262 0.1910 -0.6258 17893TIP3 H210254 0.434 2.974 3.982 0.0096 2.8599 0.6687 17894TIP3 OH210255 11.655 3.453 1.037 -0.5392 0.1737 0.0543 17894TIP3 H110256 11.687 3.417 0.954 0.8237 2.2335 -0.4075 17894TIP3 H210257 11.587 3.516 1.012 -2.7761 -1.8184 0.8231 17895TIP3 OH210258 3.612 0.103 3.445 0.0145 -0.0152 -0.2451 17895TIP3 H110259 3.640 0.142 3.362 0.4556 0.6149 0.1917 17895TIP3 H210260 3.524 0.136 3.458 0.0616 0.1395 -0.3111 17896TIP3 OH210261 0.096 10.706 9.517 -0.1551 0.0367 0.9053 17896TIP3 H110262 0.047 10.788 9.514 -0.4245 -0.1336 -1.0924 17896TIP3 H210263 0.108 10.682 9.425 0.4990 -1.8265 1.4210 17897TIP3 OH210264 1.507 6.122 0.308 -0.0606 0.3275 0.0227 17897TIP3 H110265 1.566 6.114 0.382 0.2810 1.5171 -0.0999 17897TIP3 H210266 1.488 6.032 0.282 1.0642 -0.0763 0.5596 17898TIP3 OH210267 8.443 6.411 12.941 0.5316 -0.1579 0.3309 17898TIP3 H110268 8.391 6.411 13.022 1.2974 0.8692 0.8470 17898TIP3 H210269 8.525 6.368 12.965 -0.0831 -1.9135 -0.5206 17899TIP3 OH210270 11.183 2.001 9.103 -0.7294 0.2318 0.0672 17899TIP3 H110271 11.149 1.945 9.033 1.3230 -1.3186 0.2239 17899TIP3 H210272 11.201 2.085 9.060 -3.6232 0.8065 -0.2273 17900TIP3 OH210273 5.694 10.639 10.704 0.2834 -0.0823 -0.9211 17900TIP3 H110274 5.709 10.545 10.707 -0.7286 -0.2686 -1.2848 17900TIP3 H210275 5.674 10.663 10.795 1.1801 -0.0966 -0.7131 17901TIP3 OH210276 5.653 10.245 10.439 0.1637 0.1375 0.0719 17901TIP3 H110277 5.594 10.318 10.454 -0.4959 -0.4640 0.4544 17901TIP3 H210278 5.718 10.279 10.377 -0.5421 0.8283 -0.3079 17902TIP3 OH210279 8.251 10.745 12.504 -0.0854 0.1186 0.0148 17902TIP3 H110280 8.253 10.808 12.576 1.6325 0.2108 -0.0760 17902TIP3 H210281 8.336 10.753 12.462 -0.9619 -0.1151 -1.9098 17903TIP3 OH210282 2.653 5.950 9.798 -0.5487 -0.0968 0.0807 17903TIP3 H110283 2.682 5.861 9.816 -2.4469 -0.6426 0.7157 17903TIP3 H210284 2.643 5.990 9.885 1.8261 1.3323 -0.2074 17904TIP3 OH210285 7.261 6.494 10.397 0.0195 0.2645 -0.0664 17904TIP3 H110286 7.263 6.533 10.485 -0.8750 -3.1241 1.6476 17904TIP3 H210287 7.170 6.504 10.368 0.0036 0.2621 -0.0171 17905TIP3 OH210288 9.757 1.183 1.043 0.5055 -0.0701 0.6761 17905TIP3 H110289 9.719 1.246 1.105 1.6437 0.2700 1.0468 17905TIP3 H210290 9.800 1.238 0.977 -0.1925 -0.4433 -0.1138 17906TIP3 OH210291 10.880 5.660 11.418 0.1165 -0.2692 -0.4855 17906TIP3 H110292 10.862 5.754 11.429 -0.6915 -0.1609 -2.2731 17906TIP3 H210293 10.820 5.617 11.478 0.6044 0.3530 0.4684 17907TIP3 OH210294 8.702 3.022 4.163 -0.0014 0.2859 -0.9798 17907TIP3 H110295 8.632 3.076 4.126 0.6545 1.1078 -1.0589 17907TIP3 H210296 8.685 3.021 4.257 -0.8431 -0.5909 -1.1309 17908TIP3 OH210297 2.163 11.336 2.055 0.3217 0.1916 0.5623 17908TIP3 H110298 2.217 11.414 2.064 -0.8617 1.0259 0.7762 17908TIP3 H210299 2.108 11.353 1.979 -1.1671 0.3553 1.6258 17909TIP3 OH210300 3.407 6.426 0.503 0.0110 0.3179 0.1860 17909TIP3 H110301 3.370 6.481 0.434 0.1334 0.6019 0.3476 17909TIP3 H210302 3.332 6.379 0.538 -0.2764 1.2345 0.8265 17910TIP3 OH210303 5.593 6.599 9.889 -0.2691 -0.0637 0.0313 17910TIP3 H110304 5.572 6.538 9.818 -0.7834 1.6708 -1.3830 17910TIP3 H210305 5.688 6.603 9.889 -0.2644 1.0630 -1.6664 17911TIP3 OH210306 7.496 10.438 10.551 0.1321 0.3162 -0.2289 17911TIP3 H110307 7.525 10.370 10.489 -0.6834 1.1100 -1.5506 17911TIP3 H210308 7.413 10.405 10.585 2.2756 -1.9011 3.4615 17912TIP3 OH210309 0.593 7.512 12.555 -0.4908 0.0903 -0.6628 17912TIP3 H110310 0.525 7.552 12.501 -1.3992 0.0918 0.4298 17912TIP3 H210311 0.547 7.486 12.635 0.9924 1.0072 0.5487 17913TIP3 OH210312 8.764 5.533 3.305 0.0054 -0.7673 -0.5388 17913TIP3 H110313 8.776 5.474 3.380 0.9847 0.4053 0.2684 17913TIP3 H210314 8.838 5.593 3.310 -1.5290 1.2489 -0.6623 17914TIP3 OH210315 6.009 2.860 5.051 -0.1602 0.1420 0.0970 17914TIP3 H110316 5.997 2.782 5.106 -1.5170 0.8883 0.9071 17914TIP3 H210317 5.920 2.888 5.030 0.3323 0.8508 -1.0930 17915TIP3 OH210318 0.848 1.471 11.567 -0.2811 0.2344 0.7493 17915TIP3 H110319 0.896 1.389 11.582 -0.8527 -0.2762 -0.1248 17915TIP3 H210320 0.757 1.450 11.590 -1.3349 -0.7497 -3.5366 17916TIP3 OH210321 2.546 11.624 3.945 0.5091 0.2476 0.3794 17916TIP3 H110322 2.625 11.579 3.972 -0.7358 -1.0564 2.0709 17916TIP3 H210323 2.574 11.681 3.874 2.8109 -0.6731 0.4625 17917TIP3 OH210324 3.194 5.955 9.861 -0.1136 0.2192 -0.1558 17917TIP3 H110325 3.124 6.020 9.871 -0.0744 0.3301 -0.5878 17917TIP3 H210326 3.160 5.894 9.796 0.0107 0.0260 -0.0383 17918TIP3 OH210327 4.046 3.103 1.035 0.6259 -0.2351 0.1489 17918TIP3 H110328 4.019 3.141 0.951 0.5444 0.7296 0.5947 17918TIP3 H210329 3.989 3.027 1.046 1.4621 -1.1101 -1.2403 17919TIP3 OH210330 3.479 8.390 2.320 -0.2205 -0.3872 0.0722 17919TIP3 H110331 3.542 8.348 2.262 0.3442 0.8922 -0.2582 17919TIP3 H210332 3.473 8.480 2.289 -0.6700 0.0574 1.3694 17920TIP3 OH210333 7.110 3.393 8.825 -0.1126 -0.0131 -0.4760 17920TIP3 H110334 7.151 3.420 8.743 0.0361 0.0752 -0.3723 17920TIP3 H210335 7.181 3.352 8.875 -0.1603 0.1004 -0.3149 17921TIP3 OH210336 3.799 9.495 1.302 -0.0568 -0.8460 0.5210 17921TIP3 H110337 3.707 9.520 1.292 0.7062 1.6388 -1.5529 17921TIP3 H210338 3.806 9.411 1.257 -0.5062 1.2951 -4.1364 17922TIP3 OH210339 5.576 2.257 8.267 -0.6472 0.2596 -0.2100 17922TIP3 H110340 5.645 2.192 8.263 -1.6187 -0.7899 -0.4148 17922TIP3 H210341 5.583 2.306 8.185 1.2364 1.6714 0.7212 17923TIP3 OH210342 7.961 4.717 12.506 0.2997 -0.1693 0.6843 17923TIP3 H110343 8.041 4.681 12.545 0.9208 -1.2104 -1.4234 17923TIP3 H210344 7.895 4.650 12.521 0.4197 -0.3623 0.3518 17924TIP3 OH210345 8.277 7.133 11.997 0.1648 -0.7657 0.3230 17924TIP3 H110346 8.215 7.099 11.932 -0.7953 -0.6459 1.1414 17924TIP3 H210347 8.255 7.085 12.077 2.2200 -1.8864 0.2714 17925TIP3 OH210348 3.782 2.836 1.314 0.1826 -0.3836 0.2326 17925TIP3 H110349 3.845 2.805 1.379 1.6852 -1.3907 -1.6046 17925TIP3 H210350 3.702 2.786 1.332 1.1720 -2.0861 0.1325 17926TIP3 OH210351 10.645 11.271 11.753 -0.0906 0.5366 0.3690 17926TIP3 H110352 10.650 11.214 11.676 0.6206 0.7294 0.2720 17926TIP3 H210353 10.686 11.353 11.725 -1.2788 1.1806 0.4425 17927TIP3 OH210354 8.633 4.697 1.320 0.2636 -0.0603 -0.3160 17927TIP3 H110355 8.727 4.687 1.303 0.0811 0.7472 -1.9535 17927TIP3 H210356 8.599 4.608 1.320 0.8082 -0.2824 -1.1741 17928TIP3 OH210357 9.534 6.764 10.027 -0.5106 -0.7800 -0.4956 17928TIP3 H110358 9.544 6.825 9.954 -1.9970 -0.6543 -0.6157 17928TIP3 H210359 9.620 6.763 10.069 0.2252 -0.4524 -1.9218 17929TIP3 OH210360 9.823 3.695 0.739 -0.2730 -0.2727 -0.3183 17929TIP3 H110361 9.761 3.630 0.771 -0.8877 0.5719 0.2400 17929TIP3 H210362 9.855 3.738 0.818 -4.0858 3.9764 -0.6849 17930TIP3 OH210363 7.290 6.705 3.426 -0.2280 -0.0017 0.8336 17930TIP3 H110364 7.343 6.747 3.358 -1.4140 -0.4626 -0.4258 17930TIP3 H210365 7.321 6.614 3.428 0.0511 0.0969 1.1862 17931TIP3 OH210366 1.301 5.756 10.168 0.0305 0.2221 0.6087 17931TIP3 H110367 1.266 5.798 10.089 1.4813 0.9595 0.3247 17931TIP3 H210368 1.236 5.775 10.236 -2.3170 -2.1883 -0.7724 17932TIP3 OH210369 8.121 6.616 11.405 -0.1804 0.3448 0.1075 17932TIP3 H110370 8.131 6.521 11.398 -0.6221 0.3970 -1.8391 17932TIP3 H210371 8.081 6.642 11.322 -0.0133 2.2453 0.5765 17933TIP3 OH210372 11.808 6.321 12.747 0.2833 0.2250 0.1984 17933TIP3 H110373 11.798 6.229 12.770 -0.4414 0.3613 0.4683 17933TIP3 H210374 11.795 6.322 12.652 -0.6289 0.1496 0.3048 17934TIP3 OH210375 1.814 5.972 4.312 0.4294 -0.0761 0.2049 17934TIP3 H110376 1.881 6.010 4.368 0.7634 -1.1483 0.5559 17934TIP3 H210377 1.758 6.045 4.289 0.2176 0.3819 2.0223 17935TIP3 OH210378 2.156 6.558 1.701 0.4443 -0.1753 0.4985 17935TIP3 H110379 2.133 6.541 1.792 1.2132 -2.0040 0.3922 17935TIP3 H210380 2.090 6.511 1.650 0.7318 -0.1999 0.1382 17936TIP3 OH210381 10.160 8.280 10.772 0.0978 0.5092 -0.6679 17936TIP3 H110382 10.193 8.324 10.850 2.5755 -0.7841 -0.9148 17936TIP3 H210383 10.169 8.346 10.702 1.1549 0.5530 -0.5073 17937TIP3 OH210384 5.742 2.622 0.273 -0.2325 0.2580 0.1875 17937TIP3 H110385 5.679 2.693 0.259 2.9450 3.3055 -0.1715 17937TIP3 H210386 5.729 2.563 0.199 -2.9405 0.4104 0.4402 17938TIP3 OH210387 8.486 6.932 9.785 -0.0731 -0.0880 -0.3035 17938TIP3 H110388 8.454 6.894 9.703 -0.2099 -2.7870 0.8877 17938TIP3 H210389 8.581 6.940 9.773 -0.3124 1.4252 -1.3896 17939TIP3 OH210390 0.313 5.907 4.090 0.3951 0.6627 -0.2840 17939TIP3 H110391 0.281 5.891 4.178 2.7600 0.8926 0.7056 17939TIP3 H210392 0.306 5.823 4.046 2.5897 -0.4908 1.3680 17940TIP3 OH210393 7.150 0.637 1.042 0.4056 0.3344 -0.5730 17940TIP3 H110394 7.098 0.617 1.120 -1.3923 0.1949 -1.7502 17940TIP3 H210395 7.170 0.731 1.050 0.5786 0.2433 0.2115 17941TIP3 OH210396 2.908 5.561 11.644 0.0714 0.5789 0.1078 17941TIP3 H110397 2.941 5.651 11.649 -1.5688 1.1775 0.7742 17941TIP3 H210398 2.876 5.543 11.733 -1.0630 -0.0831 -0.4196 17942TIP3 OH210399 4.081 6.291 1.850 0.1980 -0.0899 0.0034 17942TIP3 H110400 4.077 6.387 1.853 -1.1484 -0.0676 -1.3413 17942TIP3 H210401 4.175 6.271 1.845 0.5338 1.1137 1.0687 17943TIP3 OH210402 1.796 1.878 11.811 0.0410 -0.6161 0.1649 17943TIP3 H110403 1.854 1.899 11.738 -0.8698 -1.5184 -0.8732 17943TIP3 H210404 1.710 1.909 11.783 -0.2458 -0.5831 1.0524 17944TIP3 OH210405 8.124 5.725 11.508 0.1887 0.3889 0.0088 17944TIP3 H110406 8.084 5.743 11.422 -1.3875 -0.3263 0.5583 17944TIP3 H210407 8.167 5.807 11.532 1.1332 0.4376 -1.6943 17945TIP3 OH210408 6.194 1.731 8.501 -0.1448 0.6213 -0.0755 17945TIP3 H110409 6.284 1.701 8.517 -0.7713 -1.3834 -0.0009 17945TIP3 H210410 6.172 1.694 8.416 -0.4808 2.2172 -0.7119 17946TIP3 OH210411 8.071 8.929 9.827 0.2946 -0.3609 -0.4470 17946TIP3 H110412 7.995 8.967 9.872 2.6490 0.3539 3.3841 17946TIP3 H210413 8.114 9.004 9.786 0.8654 -0.1137 0.5746 17947TIP3 OH210414 11.825 10.459 4.520 -0.0949 -0.2697 0.5404 17947TIP3 H110415 11.857 10.488 4.606 2.0252 -1.3691 0.1942 17947TIP3 H210416 11.759 10.392 4.541 -1.2314 1.0420 1.2894 17948TIP3 OH210417 5.957 1.018 9.385 -0.5236 0.1188 0.1877 17948TIP3 H110418 5.968 1.113 9.398 0.1725 0.0551 0.0976 17948TIP3 H210419 6.001 0.979 9.460 1.5888 -0.1956 -1.1589 17949TIP3 OH210420 3.342 0.275 9.548 0.7439 0.0414 -0.3003 17949TIP3 H110421 3.393 0.275 9.467 -0.3274 1.5395 -1.0103 17949TIP3 H210422 3.306 0.363 9.554 -1.3445 -0.8039 0.4497 17950TIP3 OH210423 10.009 2.969 12.086 0.1806 -0.2337 0.4656 17950TIP3 H110424 9.987 2.948 11.995 1.6944 1.1917 -0.2753 17950TIP3 H210425 10.092 2.925 12.101 0.0105 -0.3319 1.1213 17951TIP3 OH210426 9.120 3.475 0.930 -0.6472 -0.1164 -0.1415 17951TIP3 H110427 9.090 3.564 0.912 -1.8045 -0.4825 -0.1346 17951TIP3 H210428 9.104 3.427 0.848 0.8046 -0.1320 -0.4443 17952TIP3 OH210429 2.849 3.364 3.879 -0.4154 -0.3294 -0.6189 17952TIP3 H110430 2.820 3.393 3.965 -0.9541 -0.9299 -0.5954 17952TIP3 H210431 2.840 3.441 3.823 2.3796 0.8702 0.3802 17953TIP3 OH210432 6.654 2.792 11.852 0.0416 -1.0190 -0.4883 17953TIP3 H110433 6.709 2.868 11.832 -1.2983 0.4161 1.0379 17953TIP3 H210434 6.676 2.769 11.942 -1.3886 -0.7713 -0.0458 17954TIP3 OH210435 11.025 3.838 9.830 0.6181 0.4352 -0.5274 17954TIP3 H110436 11.066 3.912 9.876 -1.8152 0.6914 1.4147 17954TIP3 H210437 10.939 3.870 9.804 -0.2607 -1.4771 -0.1903 17955TIP3 OH210438 6.455 4.130 4.146 -0.0007 -0.0421 0.4838 17955TIP3 H110439 6.415 4.216 4.163 0.2407 -0.0818 1.2731 17955TIP3 H210440 6.386 4.067 4.168 0.9341 -0.1842 3.4384 17956TIP3 OH210441 7.259 11.344 2.255 -0.2555 -0.0068 -1.0225 17956TIP3 H110442 7.240 11.267 2.308 -0.1336 0.1870 -0.6966 17956TIP3 H210443 7.269 11.310 2.166 -0.5440 -0.3200 -0.9365 17957TIP3 OH210444 9.799 5.761 5.017 0.2225 0.4359 -0.4347 17957TIP3 H110445 9.848 5.708 4.954 0.0793 0.1767 -0.3294 17957TIP3 H210446 9.801 5.710 5.098 0.0310 0.5627 -0.3495 17958TIP3 OH210447 5.342 7.442 12.756 0.3228 0.2597 -0.1030 17958TIP3 H110448 5.417 7.411 12.807 -0.4325 -0.9356 0.3085 17958TIP3 H210449 5.338 7.383 12.680 -0.4173 0.0695 0.0730 17959TIP3 OH210450 8.634 8.138 3.910 -0.7379 -0.1729 -0.2130 17959TIP3 H110451 8.677 8.119 3.994 -0.4463 -0.1299 -0.3501 17959TIP3 H210452 8.641 8.057 3.860 -0.0183 0.1011 -0.5737 17960TIP3 OH210453 2.960 10.359 1.028 0.1711 0.6203 -0.3226 17960TIP3 H110454 2.865 10.348 1.028 -0.0681 2.3814 0.3046 17960TIP3 H210455 2.973 10.454 1.022 1.8760 0.4411 0.1211 17961TIP3 OH210456 11.748 3.268 12.839 0.5927 0.1806 -0.1999 17961TIP3 H110457 11.652 3.261 12.842 0.6701 -0.9418 0.1388 17961TIP3 H210458 11.778 3.179 12.817 1.5769 0.3522 0.3785 17962TIP3 OH210459 4.902 7.294 10.155 0.2769 -0.3813 -0.6382 17962TIP3 H110460 4.904 7.198 10.158 2.3311 -0.4003 2.2558 17962TIP3 H210461 4.815 7.315 10.121 0.5386 -3.1914 -3.5671 17963TIP3 OH210462 8.757 3.872 0.331 0.1536 -0.2635 0.1359 17963TIP3 H110463 8.833 3.839 0.283 0.7195 1.9592 -0.6312 17963TIP3 H210464 8.699 3.907 0.263 -1.2735 -1.2871 0.7658 17964TIP3 OH210465 10.315 0.275 0.613 -0.4958 0.1491 0.3690 17964TIP3 H110466 10.316 0.326 0.694 -1.9460 0.0526 0.4633 17964TIP3 H210467 10.356 0.333 0.549 -0.5449 0.7514 0.8658 17965TIP3 OH210468 8.739 5.579 10.890 -0.2996 -0.6231 -0.2800 17965TIP3 H110469 8.829 5.565 10.859 0.2643 0.1807 0.9327 17965TIP3 H210470 8.735 5.673 10.909 -1.3497 -0.6869 -0.1361 17966TIP3 OH210471 11.238 9.344 1.226 -0.0671 -0.0416 0.2210 17966TIP3 H110472 11.143 9.344 1.232 -0.1174 1.2981 -0.1970 17966TIP3 H210473 11.268 9.331 1.316 -0.6821 2.3955 0.8491 17967TIP3 OH210474 9.742 0.557 9.675 -0.2973 0.3058 0.2510 17967TIP3 H110475 9.665 0.611 9.661 0.1766 1.3040 1.3077 17967TIP3 H210476 9.707 0.469 9.691 -1.1449 0.5387 -0.2588 17968TIP3 OH210477 6.791 7.169 12.337 -0.2708 -0.0535 0.3096 17968TIP3 H110478 6.757 7.124 12.259 -1.4994 0.1812 0.6902 17968TIP3 H210479 6.793 7.262 12.312 1.8286 -0.2091 -0.3183 17969TIP3 OH210480 8.958 6.426 8.414 0.3383 0.2572 0.0406 17969TIP3 H110481 8.899 6.355 8.439 0.2176 0.7745 1.2615 17969TIP3 H210482 9.033 6.381 8.373 -1.0408 -0.3774 -1.9247 17970TIP3 OH210483 7.710 7.734 0.957 -0.6150 0.3460 0.0015 17970TIP3 H110484 7.680 7.646 0.980 1.6958 -1.4692 -3.1171 17970TIP3 H210485 7.781 7.753 1.019 -0.2866 -0.5891 -0.0782 17971TIP3 OH210486 7.518 0.129 0.463 -0.6237 -0.1635 0.4099 17971TIP3 H110487 7.430 0.154 0.490 -1.8404 -2.1841 -1.3764 17971TIP3 H210488 7.509 0.102 0.372 1.5203 -1.8616 0.6122 17972TIP3 OH210489 4.966 10.277 9.494 -0.2231 0.0342 -0.2904 17972TIP3 H110490 4.894 10.339 9.505 0.8938 1.5091 -1.0171 17972TIP3 H210491 5.038 10.315 9.544 0.8938 0.0608 -1.8578 17973TIP3 OH210492 10.031 9.637 3.818 0.3334 0.0601 -0.1145 17973TIP3 H110493 10.116 9.629 3.775 -0.1554 -0.3595 -1.0204 17973TIP3 H210494 9.986 9.706 3.769 1.9849 4.1072 3.4645 17974TIP3 OH210495 10.996 8.923 9.926 0.4584 0.2433 0.7016 17974TIP3 H110496 11.090 8.924 9.941 0.3556 -2.6596 2.2041 17974TIP3 H210497 10.960 8.982 9.992 1.1115 -0.2079 1.4686 17975TIP3 OH210498 2.848 6.903 1.117 0.0516 0.0095 -1.1691 17975TIP3 H110499 2.836 6.902 1.022 -1.7386 0.8420 -1.0036 17975TIP3 H210500 2.774 6.853 1.151 -0.1070 0.8670 -0.1712 17976TIP3 OH210501 8.652 0.892 12.966 -0.2484 0.0748 0.4113 17976TIP3 H110502 8.620 0.811 13.006 -1.0749 -0.1648 -0.6990 17976TIP3 H210503 8.584 0.956 12.984 -0.3531 0.1093 -0.0975 17977TIP3 OH210504 2.625 5.099 10.646 -0.1184 -0.2718 -0.1785 17977TIP3 H110505 2.662 5.137 10.726 0.4289 -1.2475 0.0448 17977TIP3 H210506 2.688 5.031 10.620 -0.7457 -0.5819 -0.9375 17978TIP3 OH210507 5.445 1.228 4.789 0.2457 -0.0546 0.0335 17978TIP3 H110508 5.479 1.311 4.823 -1.3527 0.1732 1.1831 17978TIP3 H210509 5.499 1.161 4.831 1.0248 0.3503 -0.2860 17979TIP3 OH210510 2.444 6.119 0.315 -0.1607 -0.0302 0.5282 17979TIP3 H110511 2.414 6.126 0.224 -1.9020 0.0096 1.0745 17979TIP3 H210512 2.381 6.170 0.365 0.8736 0.0798 1.7606 17980TIP3 OH210513 6.650 8.524 0.727 0.3422 -0.5303 -0.1525 17980TIP3 H110514 6.681 8.606 0.767 0.3731 -1.1393 1.1196 17980TIP3 H210515 6.557 8.539 0.712 0.5263 0.0577 -0.7629 17981TIP3 OH210516 3.819 11.778 1.174 0.8692 0.3670 0.1324 17981TIP3 H110517 3.764 11.852 1.148 -0.8496 -1.1209 -0.6198 17981TIP3 H210518 3.872 11.760 1.096 2.6479 1.8944 0.9036 17982TIP3 OH210519 11.256 0.670 12.536 0.0397 0.8142 -0.3894 17982TIP3 H110520 11.270 0.681 12.630 -0.9564 0.2859 -0.1668 17982TIP3 H210521 11.342 0.648 12.501 0.3545 0.6881 0.4494 17983TIP3 OH210522 11.901 3.936 9.902 -0.0629 -0.3234 0.1365 17983TIP3 H110523 11.835 4.002 9.924 -1.0263 -2.2727 4.1013 17983TIP3 H210524 11.858 3.878 9.839 -0.5948 0.6733 -0.4353 17984TIP3 OH210525 0.126 10.579 1.909 -0.3875 1.2031 0.0548 17984TIP3 H110526 0.211 10.621 1.891 1.4592 -1.5973 1.5705 17984TIP3 H210527 0.090 10.629 1.983 0.2366 2.0481 -0.1988 17985TIP3 OH210528 8.910 10.130 10.446 0.2068 -0.2687 -0.2826 17985TIP3 H110529 8.877 10.049 10.484 1.2136 -1.6149 -2.0944 17985TIP3 H210530 9.001 10.135 10.475 0.7041 -0.8143 -1.6884 17986TIP3 OH210531 9.277 1.895 1.698 -0.5237 0.1262 -0.3329 17986TIP3 H110532 9.355 1.947 1.678 -1.4557 1.3007 -1.0748 17986TIP3 H210533 9.299 1.849 1.779 0.9014 0.4934 -0.4817 17987TIP3 OH210534 6.247 3.115 1.849 0.3731 -0.0757 0.8222 17987TIP3 H110535 6.237 3.129 1.943 2.0912 3.0822 0.7034 17987TIP3 H210536 6.176 3.166 1.810 0.2328 -0.6006 0.3844 17988TIP3 OH210537 6.335 4.712 2.879 -0.1351 0.6612 -0.0231 17988TIP3 H110538 6.391 4.645 2.916 0.8919 0.6268 -1.5315 17988TIP3 H210539 6.360 4.793 2.924 1.4678 0.7203 -0.9334 17989TIP3 OH210540 4.812 5.891 9.993 0.5492 0.1942 0.4422 17989TIP3 H110541 4.750 5.823 10.020 0.6185 -0.3060 -0.5780 17989TIP3 H210542 4.820 5.948 10.069 -0.2772 -0.3830 0.9860 17990TIP3 OH210543 2.725 10.841 11.994 0.0042 -0.6398 -0.4433 17990TIP3 H110544 2.704 10.916 11.939 0.2656 -1.3572 -1.5499 17990TIP3 H210545 2.668 10.771 11.963 -0.8388 -0.6965 1.1396 17991TIP3 OH210546 2.898 9.094 4.652 -0.0623 0.2228 -0.2547 17991TIP3 H110547 2.950 9.096 4.732 -0.8592 -1.5664 0.3637 17991TIP3 H210548 2.863 9.183 4.644 1.6748 0.9998 0.2230 17992TIP3 OH210549 7.877 8.085 2.024 -0.6554 -0.0372 -0.4657 17992TIP3 H110550 7.834 8.000 2.037 -1.2014 -0.0719 -2.2178 17992TIP3 H210551 7.961 8.064 1.985 -0.0499 0.1707 0.6747 17993TIP3 OH210552 4.042 9.005 12.888 0.5672 0.4441 0.3644 17993TIP3 H110553 4.090 9.076 12.847 0.0152 1.2774 1.1241 17993TIP3 H210554 4.048 8.932 12.826 1.9878 0.8201 0.0219 17994TIP3 OH210555 7.160 10.447 4.227 0.1945 -0.3413 0.2804 17994TIP3 H110556 7.112 10.451 4.310 0.7006 0.1421 0.5553 17994TIP3 H210557 7.169 10.539 4.201 2.3138 -0.2887 1.0145 17995TIP3 OH210558 5.736 8.881 8.087 0.0206 0.2267 -0.1201 17995TIP3 H110559 5.667 8.875 8.153 0.0910 0.3999 -0.0288 17995TIP3 H210560 5.692 8.918 8.010 0.3235 1.8145 0.4169 17996TIP3 OH210561 5.982 0.610 1.771 0.1405 -0.5609 -0.6465 17996TIP3 H110562 5.967 0.574 1.859 -1.1836 1.8166 0.2055 17996TIP3 H210563 6.008 0.701 1.787 -0.1902 -0.0580 -2.7232 17997TIP3 OH210564 0.877 7.812 9.188 0.3986 0.1795 0.1801 17997TIP3 H110565 0.891 7.833 9.281 -0.4950 -2.3516 0.9659 17997TIP3 H210566 0.797 7.859 9.165 -0.8006 -1.1563 1.4666 17998TIP3 OH210567 8.039 3.357 11.921 0.1456 0.2146 0.1640 17998TIP3 H110568 8.032 3.275 11.970 1.1763 0.3982 0.6487 17998TIP3 H210569 8.106 3.407 11.967 -1.1981 1.7932 0.5279 17999TIP3 OH210570 4.427 6.689 9.254 -0.3316 0.7096 0.2068 17999TIP3 H110571 4.421 6.782 9.232 -1.5433 -0.1628 -4.3513 17999TIP3 H210572 4.338 6.656 9.240 0.1891 -1.2316 1.2506 18000TIP3 OH210573 7.522 9.239 9.302 0.2489 -0.3154 -0.0115 18000TIP3 H110574 7.574 9.316 9.278 -0.6563 -0.0767 -1.2676 18000TIP3 H210575 7.484 9.208 9.220 -2.7177 0.3367 0.9954 18001TIP3 OH210576 1.198 7.268 12.936 -0.5154 -0.4610 -0.0153 18001TIP3 H110577 1.213 7.304 13.024 -0.4402 -0.6884 0.0669 18001TIP3 H210578 1.162 7.340 12.886 2.2512 0.5951 -0.6520 18002TIP3 OH210579 1.376 7.672 11.945 0.1313 0.6747 0.3031 18002TIP3 H110580 1.381 7.671 11.849 2.2357 -1.5104 0.3324 18002TIP3 H210581 1.284 7.655 11.965 0.2155 -2.4662 -1.4196 18003TIP3 OH210582 3.723 6.737 9.425 0.0184 -0.2094 0.7091 18003TIP3 H110583 3.732 6.823 9.383 -0.6603 -0.5252 -0.1263 18003TIP3 H210584 3.780 6.742 9.502 -0.1675 1.0635 0.8009 18004TIP3 OH210585 3.214 11.148 2.921 0.4875 0.0209 0.2323 18004TIP3 H110586 3.214 11.236 2.882 1.0020 0.7698 1.8333 18004TIP3 H210587 3.135 11.146 2.976 1.8745 0.5413 2.3579 18005TIP3 OH210588 3.570 7.457 1.553 -0.2523 -0.0728 0.0028 18005TIP3 H110589 3.499 7.454 1.488 -2.3071 -0.4193 2.1464 18005TIP3 H210590 3.550 7.534 1.606 0.0298 -1.0835 1.6328 18006TIP3 OH210591 5.221 8.242 12.418 -0.1934 -0.6778 0.1182 18006TIP3 H110592 5.273 8.163 12.408 1.7857 0.5292 0.2832 18006TIP3 H210593 5.242 8.274 12.506 1.1697 1.3967 -0.8690 18007TIP3 OH210594 2.279 7.017 2.615 -0.4902 0.5771 -0.0351 18007TIP3 H110595 2.311 7.020 2.705 -0.5946 0.7125 -0.0019 18007TIP3 H210596 2.197 7.067 2.617 -0.3398 0.8379 -0.2677 18008TIP3 OH210597 11.186 4.249 10.618 0.5135 -0.2250 -0.4805 18008TIP3 H110598 11.233 4.173 10.584 1.8158 0.0714 0.5706 18008TIP3 H210599 11.125 4.212 10.683 1.8574 -0.3267 0.7794 18009TIP3 OH210600 6.590 0.212 12.756 -0.1673 0.3076 0.1871 18009TIP3 H110601 6.667 0.161 12.784 -0.1900 -0.3675 -0.9259 18009TIP3 H210602 6.578 0.188 12.664 -2.2457 -0.2922 0.5638 18010TIP3 OH210603 10.033 4.955 11.485 0.1722 0.5537 0.5676 18010TIP3 H110604 10.097 4.934 11.417 -1.6413 -0.2863 -1.0092 18010TIP3 H210605 10.048 5.048 11.504 1.4889 0.5123 -0.1237 18011TIP3 OH210606 4.318 1.376 11.629 -0.0431 -0.1505 0.0034 18011TIP3 H110607 4.359 1.452 11.670 -0.2993 -0.0429 0.0585 18011TIP3 H210608 4.349 1.302 11.681 -0.9123 0.0457 0.8328 18012TIP3 OH210609 2.158 6.115 10.530 -0.3128 -0.8021 0.1918 18012TIP3 H110610 2.073 6.144 10.562 0.4661 0.4926 1.2065 18012TIP3 H210611 2.201 6.076 10.606 0.0866 -1.2168 -0.2403 18013TIP3 OH210612 10.586 5.631 1.493 0.6341 -0.4282 -0.1328 18013TIP3 H110613 10.614 5.715 1.457 0.3350 -0.6210 -0.8330 18013TIP3 H210614 10.573 5.575 1.417 3.5465 -2.0089 0.3962 18014TIP3 OH210615 8.476 5.046 2.537 0.3080 -0.1171 -0.1981 18014TIP3 H110616 8.491 5.041 2.443 0.3652 -0.4409 -0.1721 18014TIP3 H210617 8.558 5.078 2.573 0.8352 -1.5278 -0.0943 18015TIP3 OH210618 10.071 3.161 3.029 -0.3099 -0.2041 0.1356 18015TIP3 H110619 10.102 3.075 3.059 0.6777 -0.3134 -1.0983 18015TIP3 H210620 9.976 3.153 3.028 -0.2497 -1.0596 0.6990 18016TIP3 OH210621 2.212 8.695 10.978 -0.3078 -0.4285 -0.1948 18016TIP3 H110622 2.302 8.707 11.009 0.0563 1.6336 -1.8438 18016TIP3 H210623 2.158 8.737 11.045 0.2645 1.4870 -0.8693 18017TIP3 OH210624 4.561 3.641 1.569 0.1089 0.3074 -0.1964 18017TIP3 H110625 4.573 3.657 1.662 -0.3145 0.9205 -0.2448 18017TIP3 H210626 4.485 3.583 1.563 -0.5277 1.1384 -0.2189 18018TIP3 OH210627 7.656 4.537 11.713 0.6216 -0.5445 0.8485 18018TIP3 H110628 7.603 4.463 11.685 0.9354 0.1400 -1.8765 18018TIP3 H210629 7.672 4.522 11.806 0.0818 -3.4999 0.5492 18019TIP3 OH210630 2.853 3.425 4.858 -0.2125 0.0092 0.0182 18019TIP3 H110631 2.868 3.518 4.877 -1.2859 1.0851 -3.6083 18019TIP3 H210632 2.940 3.391 4.839 0.0191 0.7366 -0.2888 18020TIP3 OH210633 7.362 3.238 9.803 -0.0323 -0.4340 0.1153 18020TIP3 H110634 7.318 3.261 9.721 0.4703 -1.4050 -0.4345 18020TIP3 H210635 7.319 3.158 9.832 -0.4973 0.1329 1.0450 18021TIP3 OH210636 5.068 8.986 8.987 0.1736 0.3487 0.4825 18021TIP3 H110637 5.100 8.958 9.073 1.0203 -1.5360 -0.3739 18021TIP3 H210638 5.142 8.971 8.928 -0.4331 1.4719 -0.6245 18022TIP3 OH210639 2.683 1.618 8.965 -0.4323 -0.2447 0.4265 18022TIP3 H110640 2.729 1.566 9.030 0.6058 1.2801 0.9728 18022TIP3 H210641 2.734 1.698 8.958 -2.3960 1.0737 0.2319 18023TIP3 OH210642 11.325 1.372 10.291 -0.3959 -0.6231 0.1380 18023TIP3 H110643 11.418 1.347 10.290 -1.1687 -4.0482 1.3851 18023TIP3 H210644 11.326 1.466 10.311 2.7812 -0.4700 -0.2033 18024TIP3 OH210645 6.781 2.023 10.279 0.5673 0.3378 0.5401 18024TIP3 H110646 6.842 2.021 10.205 1.9529 -1.6665 1.6586 18024TIP3 H210647 6.835 2.004 10.355 -1.3552 -1.0104 1.6549 18025TIP3 OH210648 11.479 4.376 10.355 -0.5175 0.9505 -0.7018 18025TIP3 H110649 11.560 4.393 10.403 -1.1677 0.5126 0.6013 18025TIP3 H210650 11.414 4.432 10.398 -1.0672 0.7092 -1.2140 18026TIP3 OH210651 8.163 7.557 12.520 0.7190 -0.2002 -0.6806 18026TIP3 H110652 8.214 7.480 12.496 2.3165 0.5997 -0.0140 18026TIP3 H210653 8.111 7.529 12.595 1.3022 -0.6380 -0.4291 18027TIP3 OH210654 10.487 11.462 3.850 0.2362 0.3040 0.1737 18027TIP3 H110655 10.537 11.541 3.874 0.5842 0.0518 0.2917 18027TIP3 H210656 10.477 11.468 3.755 1.1743 -0.0246 0.0353 18028TIP3 OH210657 0.923 11.654 1.759 -0.3092 -0.0348 0.9784 18028TIP3 H110658 0.870 11.634 1.682 0.1543 -0.9189 0.8648 18028TIP3 H210659 0.861 11.685 1.824 -0.6134 1.4345 0.0281 18029TIP3 OH210660 6.873 4.361 4.257 0.1164 -0.2451 -0.1341 18029TIP3 H110661 6.797 4.343 4.203 -2.3853 2.4609 2.1066 18029TIP3 H210662 6.882 4.457 4.255 2.4676 -0.3693 0.9748 18030TIP3 OH210663 9.138 5.046 1.422 -0.1781 0.2929 0.3464 18030TIP3 H110664 9.172 4.962 1.453 -0.2995 1.3713 3.7699 18030TIP3 H210665 9.090 5.024 1.342 -1.5876 -3.1636 1.9422 18031TIP3 OH210666 5.268 5.578 9.700 0.1245 0.3442 -0.0242 18031TIP3 H110667 5.194 5.634 9.722 -2.3850 -3.4808 2.4909 18031TIP3 H210668 5.311 5.560 9.784 0.5761 -1.6858 -0.6194 18032TIP3 OH210669 7.403 1.393 8.542 -0.2133 -0.1134 0.2906 18032TIP3 H110670 7.401 1.398 8.446 -1.7993 -1.2379 0.2095 18032TIP3 H210671 7.421 1.301 8.560 2.1848 0.4710 1.1443 18033TIP3 OH210672 2.711 8.584 9.676 -0.1275 -0.1542 0.4003 18033TIP3 H110673 2.626 8.548 9.649 -0.2206 0.7108 -0.5131 18033TIP3 H210674 2.772 8.512 9.662 -0.6614 -0.6924 0.7868 18034TIP3 OH210675 8.180 1.510 1.148 0.3293 -0.4531 0.0212 18034TIP3 H110676 8.126 1.431 1.151 -0.9500 0.4129 1.7846 18034TIP3 H210677 8.246 1.495 1.216 1.1274 -0.6805 -0.7890 18035TIP3 OH210678 2.499 8.461 9.522 0.3712 -0.4402 -0.2986 18035TIP3 H110679 2.455 8.522 9.462 -1.4990 -0.4049 1.0024 18035TIP3 H210680 2.489 8.375 9.481 -0.8141 -0.4019 -0.1408 18036TIP3 OH210681 8.974 7.142 2.655 0.5162 -0.0486 0.0357 18036TIP3 H110682 8.881 7.121 2.653 0.4202 0.4247 -0.6472 18036TIP3 H210683 9.017 7.066 2.616 0.3502 0.0730 -0.3862 18037TIP3 OH210684 6.133 9.136 0.708 -0.0094 -0.3912 0.1694 18037TIP3 H110685 6.215 9.106 0.747 0.2802 0.1607 -0.0051 18037TIP3 H210686 6.068 9.073 0.737 0.3741 -0.5095 0.7805 18038TIP3 OH210687 7.889 7.261 5.067 0.1355 -0.0830 -0.0259 18038TIP3 H110688 7.980 7.233 5.078 0.7987 2.0920 0.6699 18038TIP3 H210689 7.890 7.354 5.091 -2.1955 0.1127 -0.4526 18039TIP3 OH210690 9.284 4.769 4.215 0.0218 -1.2213 0.1680 18039TIP3 H110691 9.373 4.785 4.246 0.0221 -0.2181 -0.3070 18039TIP3 H210692 9.249 4.703 4.275 0.2113 0.2505 1.9991 18040TIP3 OH210693 4.876 5.202 8.087 -0.2723 0.0243 -0.0826 18040TIP3 H110694 4.901 5.124 8.037 -2.2975 -0.2698 -0.7231 18040TIP3 H210695 4.793 5.229 8.049 -0.3029 1.6851 1.0689 18041TIP3 OH210696 3.653 7.395 2.971 0.3228 0.2027 -0.0027 18041TIP3 H110697 3.594 7.470 2.975 0.8621 0.6841 -0.8577 18041TIP3 H210698 3.616 7.338 2.904 0.2817 0.0152 0.1759 18042TIP3 OH210699 0.851 8.468 10.667 -0.6647 0.0558 0.6946 18042TIP3 H110700 0.839 8.374 10.655 1.2864 -0.2954 1.2097 18042TIP3 H210701 0.800 8.488 10.746 -1.2670 -0.5158 0.4623 18043TIP3 OH210702 1.404 2.521 12.033 0.3784 0.3933 0.1979 18043TIP3 H110703 1.335 2.454 12.043 0.1041 0.3658 -1.5814 18043TIP3 H210704 1.475 2.475 11.987 -0.2265 1.5347 -2.0052 18044TIP3 OH210705 9.713 5.926 12.726 0.0196 -0.0388 0.0455 18044TIP3 H110706 9.741 6.013 12.700 0.9942 0.2442 1.8957 18044TIP3 H210707 9.634 5.909 12.673 -0.5982 2.2290 0.1645 18045TIP3 OH210708 8.658 9.203 0.979 0.0316 0.4966 -0.5549 18045TIP3 H110709 8.624 9.135 0.920 0.6634 -0.3905 0.0725 18045TIP3 H210710 8.752 9.207 0.958 0.4058 -0.3108 0.8117 18046TIP3 OH210711 6.601 2.362 0.929 -0.0524 0.2608 0.1222 18046TIP3 H110712 6.669 2.336 0.990 1.9066 1.0005 -1.5996 18046TIP3 H210713 6.611 2.457 0.922 -1.7723 0.4855 0.3573 18047TIP3 OH210714 11.055 2.780 8.913 0.1888 -0.1045 0.1640 18047TIP3 H110715 11.021 2.731 8.839 -1.6550 0.4109 0.6149 18047TIP3 H210716 11.148 2.755 8.918 -0.4804 -3.0087 -0.0350 18048TIP3 OH210717 9.261 7.277 0.485 -0.5009 -0.0345 -0.9373 18048TIP3 H110718 9.273 7.366 0.516 1.1824 -0.3478 -0.5953 18048TIP3 H210719 9.234 7.228 0.563 2.2012 -0.5055 -0.1641 18049TIP3 OH210720 2.620 6.006 11.894 -0.7490 0.2795 -0.4133 18049TIP3 H110721 2.567 6.020 11.973 -0.7572 0.2921 -0.4206 18049TIP3 H210722 2.593 6.076 11.835 -2.7525 -1.2974 -1.5044 18050TIP3 OH210723 0.917 1.025 10.772 -0.6481 -0.6573 -0.1472 18050TIP3 H110724 0.899 1.118 10.788 -0.7974 -0.4636 -1.3475 18050TIP3 H210725 1.009 1.014 10.796 -1.0977 -0.6272 1.7164 18051TIP3 OH210726 5.547 6.695 9.012 0.0665 0.5126 0.0591 18051TIP3 H110727 5.523 6.777 8.968 -3.3859 -1.2847 -1.8805 18051TIP3 H210728 5.466 6.665 9.053 0.9655 -2.3240 -0.0219 18052TIP3 OH210729 2.457 7.452 8.877 0.4608 -0.4769 -0.4761 18052TIP3 H110730 2.548 7.482 8.880 0.7251 -1.2489 -0.5900 18052TIP3 H210731 2.461 7.366 8.837 -0.6565 0.6636 -3.2955 18053TIP3 OH210732 9.907 8.650 11.800 -0.1451 -0.0154 -0.0540 18053TIP3 H110733 9.869 8.566 11.775 -0.9076 -0.4542 2.3436 18053TIP3 H210734 9.851 8.682 11.870 0.4508 2.2708 -0.5227 18054TIP3 OH210735 6.013 1.647 1.148 0.0908 -0.6437 -0.0537 18054TIP3 H110736 6.021 1.723 1.091 -2.2535 1.1507 1.8337 18054TIP3 H210737 6.097 1.643 1.194 0.8313 -0.2231 -1.3145 18055TIP3 OH210738 0.828 0.763 12.600 0.2507 0.5245 0.1033 18055TIP3 H110739 0.734 0.777 12.601 0.3255 1.0638 0.0599 18055TIP3 H210740 0.865 0.849 12.620 0.7916 1.0898 -2.8450 18056TIP3 OH210741 7.464 3.287 12.333 -0.3508 -0.3231 -0.5297 18056TIP3 H110742 7.369 3.292 12.323 -0.2930 1.5799 -0.5025 18056TIP3 H210743 7.498 3.339 12.260 0.5483 1.2687 0.9566 18057TIP3 OH210744 5.883 0.394 10.949 -0.0504 -0.4499 0.0906 18057TIP3 H110745 5.931 0.392 11.031 -0.7126 0.0640 0.5019 18057TIP3 H210746 5.913 0.317 10.901 0.4281 -0.6855 0.7619 18058TIP3 OH210747 4.292 7.152 9.699 -0.0106 0.7285 -0.0159 18058TIP3 H110748 4.310 7.229 9.753 -0.6649 0.8800 -0.0139 18058TIP3 H210749 4.351 7.084 9.734 1.2549 1.4740 -0.6233 18059TIP3 OH210750 8.212 6.515 0.665 -0.0822 -0.3833 0.3359 18059TIP3 H110751 8.126 6.516 0.623 -0.9069 -0.8330 1.9407 18059TIP3 H210752 8.211 6.438 0.722 2.0654 -1.4155 -0.9002 18060TIP3 OH210753 9.053 9.889 2.442 -0.7343 -0.0238 0.0870 18060TIP3 H110754 9.002 9.881 2.361 -1.9386 0.1907 0.8152 18060TIP3 H210755 9.143 9.871 2.414 -1.1117 0.1148 -1.3160 18061TIP3 OH210756 9.358 0.116 12.098 0.5114 -0.2800 -0.5372 18061TIP3 H110757 9.328 0.207 12.100 1.8811 0.2095 -1.0051 18061TIP3 H210758 9.452 0.121 12.118 0.3709 -1.7162 0.6118 18062TIP3 OH210759 1.090 0.804 9.554 0.1601 0.1674 0.3353 18062TIP3 H110760 1.035 0.834 9.627 -0.8044 0.9083 -0.6676 18062TIP3 H210761 1.035 0.815 9.477 1.5122 0.3637 -0.6290 18063TIP3 OH210762 4.749 11.608 4.845 0.3158 -0.1955 0.0562 18063TIP3 H110763 4.742 11.700 4.822 0.7190 -0.1858 -0.0495 18063TIP3 H210764 4.675 11.566 4.801 -1.4372 0.4449 2.2116 18064TIP3 OH210765 1.285 7.876 3.516 -0.7966 0.0434 -0.2405 18064TIP3 H110766 1.305 7.791 3.555 -1.4896 -0.2231 -0.4578 18064TIP3 H210767 1.281 7.860 3.422 0.7482 0.6651 -0.4358 18065TIP3 OH210768 9.267 4.207 3.378 0.2876 0.7315 0.1864 18065TIP3 H110769 9.199 4.220 3.312 -0.0321 -0.7912 0.1757 18065TIP3 H210770 9.265 4.113 3.396 0.3091 1.1072 2.4266 18066TIP3 OH210771 11.024 7.474 0.843 -0.2576 -0.6966 -0.0585 18066TIP3 H110772 11.015 7.559 0.886 -1.8515 -0.4082 -0.9201 18066TIP3 H210773 11.119 7.460 0.839 0.1552 1.9057 -1.5556 18067TIP3 OH210774 2.324 7.801 9.141 0.0641 -0.8395 -0.5037 18067TIP3 H110775 2.408 7.755 9.139 -0.7060 -2.6535 2.7163 18067TIP3 H210776 2.258 7.732 9.149 -1.9963 0.4413 -4.1417 18068TIP3 OH210777 9.088 8.774 4.435 0.1537 0.0003 -0.2792 18068TIP3 H110778 9.106 8.868 4.439 0.5674 -0.1044 2.1071 18068TIP3 H210779 9.007 8.763 4.484 -0.5079 -0.7994 -1.4928 18069TIP3 OH210780 2.543 9.019 2.998 -0.5177 -0.1335 0.2286 18069TIP3 H110781 2.538 9.115 2.992 -0.4488 -0.2210 -2.0068 18069TIP3 H210782 2.625 9.002 3.043 1.2745 0.8853 -2.3989 18070TIP3 OH210783 8.005 3.057 12.660 -0.4647 0.2631 -0.3771 18070TIP3 H110784 7.971 3.146 12.659 -0.8947 0.1398 -3.0569 18070TIP3 H210785 8.085 3.061 12.607 0.0648 -0.7850 0.2901 18071TIP3 OH210786 4.076 2.146 11.387 -0.1002 -0.1741 -0.2852 18071TIP3 H110787 4.098 2.056 11.411 2.7184 0.4118 -0.3108 18071TIP3 H210788 4.071 2.192 11.470 1.0883 0.1341 -0.3660 18072TIP3 OH210789 5.519 6.436 9.634 -0.4554 0.1739 0.4736 18072TIP3 H110790 5.510 6.390 9.550 -0.7016 0.8813 0.1023 18072TIP3 H210791 5.613 6.456 9.640 -0.4561 0.2316 0.3033 18073TIP3 OH210792 8.082 8.667 2.368 -0.2733 -0.4430 -0.2100 18073TIP3 H110793 8.030 8.602 2.414 -2.1930 0.2764 -1.2618 18073TIP3 H210794 8.036 8.750 2.383 0.9488 0.3410 -0.6188 18074TIP3 OH210795 3.427 5.107 10.001 -0.2915 0.4725 0.4683 18074TIP3 H110796 3.498 5.071 10.054 -0.8051 0.1496 0.9670 18074TIP3 H210797 3.361 5.037 10.001 0.1914 -0.0546 -1.6605 18075TIP3 OH210798 3.696 11.702 2.219 0.5261 0.0513 -0.2189 18075TIP3 H110799 3.719 11.717 2.311 -1.3874 -2.6540 0.8382 18075TIP3 H210800 3.602 11.721 2.215 0.0999 -1.9835 -1.0200 18076TIP3 OH210801 3.772 5.722 12.151 -0.4686 -0.1743 0.1762 18076TIP3 H110802 3.764 5.756 12.061 -0.2713 -0.1707 0.1588 18076TIP3 H210803 3.711 5.649 12.155 -1.2147 0.4459 0.3398 18077TIP3 OH210804 0.081 0.622 0.626 0.4867 0.3860 0.4971 18077TIP3 H110805 0.157 0.578 0.589 -0.2525 -0.2757 -0.2747 18077TIP3 H210806 0.054 0.684 0.558 -0.0274 0.1806 0.5114 18078TIP3 OH210807 0.485 2.383 12.733 -0.2399 -0.6101 -0.1264 18078TIP3 H110808 0.577 2.402 12.752 -0.3265 -0.0658 -0.2498 18078TIP3 H210809 0.482 2.369 12.639 -0.2190 -1.0214 -0.0699 18079TIP3 OH210810 4.899 2.129 9.166 0.4649 -0.0262 -0.7819 18079TIP3 H110811 4.811 2.091 9.163 0.6907 -0.5656 -3.5964 18079TIP3 H210812 4.948 2.070 9.224 -0.5956 -0.7490 -0.5862 18080TIP3 OH210813 5.278 10.723 0.163 -0.5730 -0.2217 0.6536 18080TIP3 H110814 5.370 10.702 0.177 -0.7467 -2.0393 -0.5982 18080TIP3 H210815 5.278 10.787 0.092 -0.2753 -0.2376 0.6389 18081TIP3 OH210816 1.664 8.253 1.652 -0.4904 -0.2655 0.1116 18081TIP3 H110817 1.596 8.252 1.719 1.4689 -1.4456 2.2489 18081TIP3 H210818 1.622 8.215 1.574 -2.6954 0.6121 0.8020 18082TIP3 OH210819 9.774 7.453 0.716 0.0699 -0.4021 0.4717 18082TIP3 H110820 9.732 7.525 0.669 -0.6043 -0.6962 0.6074 18082TIP3 H210821 9.739 7.373 0.675 0.7933 -0.6540 0.3351 18083TIP3 OH210822 2.519 1.217 3.652 0.3049 -0.1978 0.0150 18083TIP3 H110823 2.529 1.143 3.593 -1.7690 -2.6908 2.5199 18083TIP3 H210824 2.568 1.193 3.730 -0.9189 0.7371 1.1223 18084TIP3 OH210825 0.249 3.041 7.559 -0.0021 0.1981 -0.4529 18084TIP3 H110826 0.324 2.981 7.567 -0.1419 0.0116 -0.5474 18084TIP3 H210827 0.202 3.011 7.481 -0.4329 0.0293 -0.1308 18085TIP3 OH210828 6.572 8.825 1.787 0.0622 -0.7292 -0.2013 18085TIP3 H110829 6.626 8.763 1.836 1.0966 0.5982 0.3983 18085TIP3 H210830 6.600 8.911 1.818 -1.5754 0.0376 -0.7603 18086TIP3 OH210831 0.824 1.018 2.285 0.3183 -0.2364 -0.5389 18086TIP3 H110832 0.849 0.987 2.198 2.5861 1.8638 -0.7208 18086TIP3 H210833 0.897 0.992 2.341 -0.8487 -1.0377 0.6667 18087TIP3 OH210834 6.101 3.413 11.853 0.5431 -0.4085 0.1310 18087TIP3 H110835 6.061 3.486 11.804 -2.3168 0.1219 2.9178 18087TIP3 H210836 6.173 3.453 11.902 1.4720 -0.3370 -1.2325 18088TIP3 OH210837 9.663 4.783 1.414 -0.1964 -0.1164 0.3229 18088TIP3 H110838 9.684 4.739 1.496 1.1120 0.0090 0.0723 18088TIP3 H210839 9.687 4.720 1.346 -1.4797 -0.3088 0.0182 18089TIP3 OH210840 6.306 3.353 9.659 0.5700 0.2019 -0.2962 18089TIP3 H110841 6.217 3.389 9.661 0.6943 0.7204 -2.2343 18089TIP3 H210842 6.356 3.410 9.718 -0.2916 0.0914 0.5709 18090TIP3 OH210843 6.348 4.870 3.844 -0.1383 0.3855 0.4226 18090TIP3 H110844 6.361 4.952 3.798 -2.0777 -0.0421 -0.9811 18090TIP3 H210845 6.340 4.804 3.775 -1.1358 -0.5853 1.4201 18091TIP3 OH210846 9.923 2.771 10.112 0.5829 -0.5216 0.3027 18091TIP3 H110847 9.903 2.746 10.202 -1.1911 0.6064 0.2742 18091TIP3 H210848 9.948 2.863 10.118 1.4309 -0.7038 -0.2617 18092TIP3 OH210849 1.374 10.884 12.483 -0.4800 -0.3528 0.0344 18092TIP3 H110850 1.355 10.824 12.555 2.3461 -2.5712 -0.8989 18092TIP3 H210851 1.469 10.890 12.481 -0.5889 2.2699 -1.5152 18093TIP3 OH210852 8.375 8.016 10.264 -0.2030 0.1817 0.0998 18093TIP3 H110853 8.470 8.008 10.257 0.0072 2.4042 -0.3620 18093TIP3 H210854 8.361 8.106 10.292 -2.1846 -0.2235 0.5718 18094TIP3 OH210855 2.567 8.015 0.423 0.3377 0.1369 -0.1482 18094TIP3 H110856 2.535 8.087 0.477 1.5528 1.2242 -0.8240 18094TIP3 H210857 2.635 8.054 0.368 -0.6963 -0.9539 -2.3368 18095TIP3 OH210858 7.747 6.826 1.752 0.0307 0.1258 -0.3393 18095TIP3 H110859 7.726 6.901 1.697 0.0620 0.6242 0.3101 18095TIP3 H210860 7.712 6.751 1.705 -2.0591 0.7816 0.0647 18096TIP3 OH210861 5.314 6.801 10.677 0.5579 -0.1311 0.1656 18096TIP3 H110862 5.334 6.708 10.691 -0.5592 -0.3371 0.4693 18096TIP3 H210863 5.399 6.841 10.658 1.0841 -1.1743 0.2508 18097TIP3 OH210864 8.444 7.997 11.127 -0.1439 0.1599 0.3976 18097TIP3 H110865 8.514 7.970 11.186 -1.2990 0.5456 2.0405 18097TIP3 H210866 8.373 8.025 11.186 -0.5370 2.8153 -1.1560 18098TIP3 OH210867 4.424 3.171 9.644 -0.1329 -0.1408 0.2411 18098TIP3 H110868 4.448 3.223 9.721 -0.4706 1.2090 -0.5298 18098TIP3 H210869 4.333 3.145 9.660 0.6238 -2.2172 1.5230 18099TIP3 OH210870 1.042 6.834 2.163 -0.3558 -0.0704 0.5380 18099TIP3 H110871 1.079 6.917 2.192 -0.0385 -0.0427 0.0593 18099TIP3 H210872 1.083 6.768 2.219 -0.9095 0.1259 1.1914 18100TIP3 OH210873 6.181 10.977 11.028 0.5152 0.0981 0.1526 18100TIP3 H110874 6.161 10.890 10.992 1.4887 -0.2129 0.3440 18100TIP3 H210875 6.276 10.983 11.025 0.3857 1.9086 -1.5691 18101TIP3 OH210876 2.543 5.626 1.815 -0.8791 -0.8214 -0.6495 18101TIP3 H110877 2.588 5.706 1.786 -1.3646 -0.9565 -1.8196 18101TIP3 H210878 2.605 5.586 1.876 -0.1880 -0.0688 -0.8273 18102TIP3 OH210879 0.036 7.468 11.438 0.1865 -1.0176 -0.6839 18102TIP3 H110880 0.048 7.538 11.374 1.4565 2.2759 2.7955 18102TIP3 H210881 -0.037 7.496 11.493 0.8898 -2.2233 0.9761 18103TIP3 OH210882 8.281 0.076 9.486 0.2158 -0.3205 -0.1345 18103TIP3 H110883 8.302 -0.015 9.507 1.1304 0.0892 0.8148 18103TIP3 H210884 8.341 0.099 9.416 2.0861 0.4064 1.5991 18104TIP3 OH210885 7.746 2.847 1.544 -0.6699 -1.3630 0.2252 18104TIP3 H110886 7.757 2.759 1.508 -2.5417 -2.3608 1.9206 18104TIP3 H210887 7.828 2.892 1.522 0.9691 -3.9827 0.5768 18105TIP3 OH210888 3.376 6.703 9.231 -0.2116 -0.3097 -0.3111 18105TIP3 H110889 3.357 6.680 9.321 -1.1339 0.7473 -0.2081 18105TIP3 H210890 3.425 6.629 9.196 0.2207 -0.6906 1.0755 18106TIP3 OH210891 10.434 5.174 12.293 -0.2518 0.0043 -0.0365 18106TIP3 H110892 10.432 5.080 12.312 -1.5171 -0.0032 -0.0713 18106TIP3 H210893 10.442 5.215 12.379 0.8677 -0.1406 -0.0675 18107TIP3 OH210894 2.909 1.148 2.591 -0.7908 0.0709 -0.6037 18107TIP3 H110895 2.963 1.210 2.640 0.5421 -0.3434 -1.4786 18107TIP3 H210896 2.868 1.093 2.658 0.4237 -0.0295 0.0785 18108TIP3 OH210897 5.051 3.830 0.939 -0.1942 -0.5497 1.0401 18108TIP3 H110898 5.055 3.819 1.034 -0.8300 -0.8363 1.0398 18108TIP3 H210899 4.958 3.844 0.920 -0.4521 -2.9626 0.2020 18109TIP3 OH210900 1.414 5.078 8.816 -0.5374 0.0619 0.3297 18109TIP3 H110901 1.390 5.024 8.741 1.0287 0.8100 -0.7580 18109TIP3 H210902 1.505 5.055 8.834 -0.6651 0.4324 1.5463 18110TIP3 OH210903 1.576 11.649 11.783 0.0778 -0.0282 -0.2051 18110TIP3 H110904 1.625 11.694 11.851 1.1742 0.6856 -1.4218 18110TIP3 H210905 1.491 11.692 11.783 0.1259 0.0844 0.5786 18111TIP3 OH210906 7.015 8.615 12.867 0.1796 -0.2264 -0.7060 18111TIP3 H110907 7.049 8.701 12.842 -0.1292 -0.2183 -1.0976 18111TIP3 H210908 7.024 8.613 12.963 -0.4938 0.5340 -0.6259 18112TIP3 OH210909 5.980 0.908 1.874 0.4146 -0.4022 0.0747 18112TIP3 H110910 5.989 0.895 1.969 1.9317 1.1527 0.1893 18112TIP3 H210911 5.887 0.924 1.862 0.0059 -1.7416 1.1282 18113TIP3 OH210912 7.302 9.025 10.348 0.1069 0.1241 0.2923 18113TIP3 H110913 7.281 9.084 10.421 0.8510 2.2920 -1.1393 18113TIP3 H210914 7.219 8.982 10.328 -1.0932 2.4256 -0.0476 18114TIP3 OH210915 5.531 4.279 2.471 -0.1763 0.5031 -0.5611 18114TIP3 H110916 5.505 4.187 2.475 0.6394 0.2817 -0.1205 18114TIP3 H210917 5.617 4.281 2.514 -0.1057 1.4375 -0.7395 18115TIP3 OH210918 8.044 8.478 0.440 0.0051 -0.6822 -0.3476 18115TIP3 H110919 7.990 8.410 0.400 -0.0488 -0.6399 -0.3469 18115TIP3 H210920 8.134 8.444 0.433 -0.0228 -0.7567 -0.3400 18116TIP3 OH210921 4.178 4.782 4.260 0.0302 0.5286 0.3028 18116TIP3 H110922 4.195 4.710 4.321 -0.4096 0.7285 0.6738 18116TIP3 H210923 4.098 4.756 4.214 0.0010 0.6661 0.2740 18117TIP3 OH210924 11.302 11.236 11.321 -0.2606 -0.8524 0.3443 18117TIP3 H110925 11.247 11.315 11.322 -0.5940 -1.0711 -0.3750 18117TIP3 H210926 11.243 11.166 11.295 0.7012 -0.8117 -2.1440 18118TIP3 OH210927 10.956 10.693 10.898 -0.5906 0.6767 -0.1601 18118TIP3 H110928 11.051 10.690 10.896 -0.5912 0.9668 -1.2571 18118TIP3 H210929 10.933 10.682 10.990 0.4494 -0.8304 -0.0452 18119TIP3 OH210930 6.695 11.084 3.945 -0.3809 -0.1745 0.2142 18119TIP3 H110931 6.780 11.125 3.929 0.1187 -1.4396 -0.5498 18119TIP3 H210932 6.709 11.027 4.020 -0.9687 0.7234 1.0298 18120TIP3 OH210933 0.828 8.769 3.886 0.0302 -0.2793 0.2831 18120TIP3 H110934 0.922 8.753 3.878 -0.1820 -0.6629 -1.7828 18120TIP3 H210935 0.813 8.772 3.981 2.7085 3.2770 0.8201 18121TIP3 OH210936 7.833 0.731 8.664 -0.2139 0.2408 0.1013 18121TIP3 H110937 7.830 0.705 8.572 0.7939 -1.1188 0.4202 18121TIP3 H210938 7.911 0.785 8.672 2.4425 -3.3158 0.9283 18122TIP3 OH210939 0.052 0.607 11.525 -0.2440 -0.1288 -0.2043 18122TIP3 H110940 -0.024 0.559 11.556 0.9181 -1.1567 1.1848 18122TIP3 H210941 0.058 0.683 11.582 -0.4485 0.1773 -0.5819 18123TIP3 OH210942 4.535 8.536 10.738 0.4742 0.3355 -0.5663 18123TIP3 H110943 4.616 8.582 10.759 -0.3947 1.0025 1.6458 18123TIP3 H210944 4.466 8.594 10.770 -0.8929 -0.3709 -2.0803 18124TIP3 OH210945 1.392 8.704 0.674 0.1931 -0.4965 -0.1736 18124TIP3 H110946 1.382 8.680 0.582 1.0093 1.5853 -0.8840 18124TIP3 H210947 1.315 8.667 0.717 -0.0106 -1.8479 -1.5991 18125TIP3 OH210948 3.380 6.625 3.468 -0.1103 0.2298 -0.2958 18125TIP3 H110949 3.410 6.595 3.554 0.1380 -0.6630 -0.6793 18125TIP3 H210950 3.398 6.719 3.468 0.2150 0.1762 0.4996 18126TIP3 OH210951 6.924 8.128 9.810 0.0773 0.0729 -0.1029 18126TIP3 H110952 6.853 8.109 9.871 -1.0741 2.0605 -0.7276 18126TIP3 H210953 6.983 8.186 9.859 0.3578 -0.1813 -0.1382 18127TIP3 OH210954 2.650 7.310 2.979 -0.7090 0.2474 -0.5224 18127TIP3 H110955 2.580 7.372 2.998 0.8223 1.8609 0.1203 18127TIP3 H210956 2.665 7.318 2.885 -1.1587 0.1530 -0.6009 18128TIP3 OH210957 11.067 0.274 3.615 -0.4121 -0.4588 -0.4516 18128TIP3 H110958 11.001 0.328 3.659 -0.6117 -0.6641 -0.4944 18128TIP3 H210959 11.145 0.282 3.670 -0.2674 0.3166 -0.7526 18129TIP3 OH210960 6.510 7.083 10.094 0.5404 -0.3723 0.1523 18129TIP3 H110961 6.516 7.179 10.099 -2.3042 -0.0252 -1.0003 18129TIP3 H210962 6.546 7.062 10.008 2.6264 -0.5741 1.0281 18130TIP3 OH210963 9.489 3.535 0.935 -0.3989 -0.3818 -0.0874 18130TIP3 H110964 9.537 3.498 1.008 -0.3015 -0.7899 -0.3575 18130TIP3 H210965 9.416 3.583 0.976 -1.3571 -2.0439 0.2227 18131TIP3 OH210966 10.526 4.170 12.297 -0.3017 0.0242 0.1566 18131TIP3 H110967 10.467 4.198 12.227 0.3579 -0.1186 -0.4642 18131TIP3 H210968 10.469 4.126 12.360 -0.7508 -0.9092 -0.8600 18132TIP3 OH210969 8.549 9.876 10.571 -0.3467 -0.0511 0.9857 18132TIP3 H110970 8.565 9.849 10.481 -1.7997 1.9250 0.0495 18132TIP3 H210971 8.454 9.875 10.580 -0.3686 2.2160 1.6277 18133TIP3 OH210972 4.007 9.774 1.307 -0.5812 0.1815 0.1326 18133TIP3 H110973 4.037 9.703 1.363 -0.0182 -0.0766 -0.4790 18133TIP3 H210974 3.927 9.742 1.267 0.8279 -1.0561 -1.8832 18134TIP3 OH210975 8.464 4.373 2.735 0.2650 0.1471 0.2149 18134TIP3 H110976 8.392 4.379 2.673 0.1027 -0.3316 0.3553 18134TIP3 H210977 8.462 4.283 2.767 1.1880 0.0014 -0.0910 18135TIP3 OH210978 10.738 1.083 9.634 0.6088 -0.1248 -0.3266 18135TIP3 H110979 10.816 1.102 9.582 1.2836 0.0546 0.7149 18135TIP3 H210980 10.764 1.103 9.724 -0.2324 -1.2801 0.2043 18136TIP3 OH210981 7.316 0.330 9.189 -0.5628 0.3068 -0.8782 18136TIP3 H110982 7.320 0.279 9.108 2.0446 -0.7443 -0.1998 18136TIP3 H210983 7.399 0.312 9.233 -1.2049 2.1132 1.2894 18137TIP3 OH210984 10.386 6.801 1.848 0.2316 -0.2279 -0.0065 18137TIP3 H110985 10.367 6.708 1.862 -0.6543 -0.1342 -0.5216 18137TIP3 H210986 10.480 6.809 1.864 0.1531 -1.0335 0.9877 18138TIP3 OH210987 7.898 1.478 9.328 0.2256 0.2112 -0.5744 18138TIP3 H110988 7.922 1.424 9.253 0.7875 0.6816 -0.7444 18138TIP3 H210989 7.804 1.490 9.321 0.3340 0.6011 -1.4492 18139TIP3 OH210990 9.704 0.017 11.955 -0.2351 0.9074 0.0642 18139TIP3 H110991 9.642 0.076 11.911 -0.9586 0.9701 1.1308 18139TIP3 H210992 9.652 -0.060 11.977 0.7443 -0.2660 -1.4782 18140TIP3 OH210993 3.341 1.797 10.489 0.0282 0.7674 -0.3092 18140TIP3 H110994 3.430 1.765 10.481 0.9200 2.5784 1.4603 18140TIP3 H210995 3.318 1.781 10.581 -0.1942 3.2463 0.1230 18141TIP3 OH210996 9.048 8.452 0.946 -0.3422 0.2464 0.4609 18141TIP3 H110997 8.976 8.392 0.965 0.3243 -0.8207 -0.2878 18141TIP3 H210998 9.122 8.395 0.927 0.0847 1.2789 -1.1716 18142TIP3 OH210999 0.848 8.194 12.858 -0.1694 -0.2337 -0.1710 18142TIP3 H111000 0.790 8.118 12.855 -1.6501 0.7890 0.9216 18142TIP3 H211001 0.888 8.196 12.771 -0.1283 -2.2019 -0.2493 18143TIP3 OH211002 10.969 6.269 0.224 -0.4014 -0.4163 -0.1359 18143TIP3 H111003 10.882 6.308 0.212 0.1820 1.9066 2.1462 18143TIP3 H211004 11.028 6.330 0.180 0.2807 -0.4896 0.6620 18144TIP3 OH211005 10.796 3.371 8.982 -0.0140 -0.7240 -0.1040 18144TIP3 H111006 10.849 3.338 9.054 -0.8340 -0.4392 0.6630 18144TIP3 H211007 10.837 3.337 8.903 2.6044 1.2509 0.2736 18145TIP3 OH211008 11.384 7.382 10.590 -0.7308 0.3282 0.5610 18145TIP3 H111009 11.310 7.350 10.538 -0.7106 0.6251 0.3437 18145TIP3 H211010 11.418 7.456 10.539 -0.1596 0.0678 0.5618 18146TIP3 OH211011 2.190 3.138 0.215 0.2529 -0.2096 1.0132 18146TIP3 H111012 2.249 3.197 0.262 0.6740 1.8009 -1.7391 18146TIP3 H211013 2.129 3.196 0.169 -1.5648 -2.1073 0.8594 18147TIP3 OH211014 6.647 0.058 12.248 -0.5075 0.1868 -0.3236 18147TIP3 H111015 6.603 0.056 12.163 1.0375 -0.4391 -1.1570 18147TIP3 H211016 6.734 0.093 12.229 0.6445 -1.9649 0.5665 18148TIP3 OH211017 5.582 7.189 11.800 -0.0482 0.4376 0.3320 18148TIP3 H111018 5.557 7.184 11.707 -1.0302 2.4165 0.4288 18148TIP3 H211019 5.667 7.232 11.800 -0.1942 0.7280 0.3582 18149TIP3 OH211020 8.706 9.820 8.692 0.1527 -0.0473 -0.1817 18149TIP3 H111021 8.621 9.864 8.693 -0.7681 -1.6393 -1.7750 18149TIP3 H211022 8.730 9.811 8.784 -0.4446 2.1646 0.2312 18150TIP3 OH211023 2.443 9.808 9.531 0.4086 -0.1001 0.5474 18150TIP3 H111024 2.424 9.854 9.449 -4.0799 -1.4513 0.5778 18150TIP3 H211025 2.510 9.744 9.507 0.2093 0.4483 -1.7207 18151TIP3 OH211026 4.741 9.777 12.723 -0.0683 0.1073 0.1922 18151TIP3 H111027 4.683 9.781 12.799 -0.7260 0.7571 -0.3259 18151TIP3 H211028 4.748 9.868 12.694 2.3769 0.2919 1.0925 18152TIP3 OH211029 9.086 0.479 11.269 -0.4563 -0.2595 -0.2758 18152TIP3 H111030 9.003 0.433 11.278 -0.3391 -0.7138 -1.3477 18152TIP3 H211031 9.110 0.468 11.177 -0.2874 1.7112 -0.5150 18153TIP3 OH211032 8.817 1.711 8.732 -0.9102 0.3772 0.5738 18153TIP3 H111033 8.727 1.694 8.759 -0.5162 -0.1350 1.6291 18153TIP3 H211034 8.853 1.624 8.716 -0.1258 0.4402 1.8180 18154TIP3 OH211035 5.057 0.380 12.100 -0.1866 -0.2417 0.2194 18154TIP3 H111036 4.997 0.412 12.167 -0.7199 -0.9101 0.0743 18154TIP3 H211037 5.001 0.363 12.024 0.2889 -0.2519 -0.1354 18155TIP3 OH211038 10.609 2.962 11.368 -0.6778 -0.6275 -0.2839 18155TIP3 H111039 10.674 3.019 11.409 0.5312 -2.0034 -0.2226 18155TIP3 H211040 10.524 2.995 11.400 0.1075 -0.3212 1.5880 18156TIP3 OH211041 0.984 10.228 4.309 0.3966 -0.0746 -0.0064 18156TIP3 H111042 0.937 10.305 4.278 -1.5410 -0.1968 2.2965 18156TIP3 H211043 0.918 10.177 4.356 2.1614 -1.9233 0.6313 18157TIP3 OH211044 10.988 4.232 2.221 -0.4061 -0.2111 -0.4843 18157TIP3 H111045 11.069 4.182 2.211 -0.7456 -0.3837 -2.8565 18157TIP3 H211046 11.016 4.320 2.246 0.3981 -0.6305 0.1444 18158TIP3 OH211047 7.548 7.798 8.734 0.0836 -0.1546 -0.4674 18158TIP3 H111048 7.583 7.726 8.786 0.6204 1.3615 1.3601 18158TIP3 H211049 7.599 7.874 8.760 -1.4617 1.2032 -1.2136 18159TIP3 OH211050 11.326 4.279 12.069 0.2269 -0.5899 -0.3527 18159TIP3 H111051 11.232 4.258 12.076 -0.6997 2.3846 -1.9450 18159TIP3 H211052 11.346 4.263 11.977 0.4251 1.4598 -0.7290 18160TIP3 OH211053 3.715 10.894 0.997 0.6750 0.4202 -0.1445 18160TIP3 H111054 3.777 10.856 1.059 -0.8232 -2.2143 -0.0785 18160TIP3 H211055 3.763 10.901 0.915 1.4180 -0.4011 0.2067 18161TIP3 OH211056 6.999 3.060 1.480 0.5935 0.5012 0.5003 18161TIP3 H111057 7.022 2.979 1.526 1.1393 -0.2857 -1.0846 18161TIP3 H211058 6.903 3.064 1.485 0.6728 0.7845 2.2258 18162TIP3 OH211059 4.038 2.421 1.433 0.2531 -0.5159 -0.6231 18162TIP3 H111060 4.095 2.379 1.498 -1.1125 -2.0398 -0.3564 18162TIP3 H211061 4.097 2.478 1.383 1.5525 -0.1479 1.2064 18163TIP3 OH211062 2.582 10.910 3.233 0.1710 0.5962 -0.1181 18163TIP3 H111063 2.536 10.931 3.314 -0.6493 0.1211 -0.4435 18163TIP3 H211064 2.516 10.923 3.165 0.2050 -1.1174 -0.5033 18164TIP3 OH211065 3.519 6.286 10.770 -0.9258 0.3368 0.4506 18164TIP3 H111066 3.450 6.296 10.835 -2.9042 0.0322 -1.4922 18164TIP3 H211067 3.507 6.359 10.710 -0.1326 -0.2275 -0.4396 18165TIP3 OH211068 0.151 10.358 11.761 0.6492 -0.2151 -0.5729 18165TIP3 H111069 0.149 10.343 11.666 -0.5271 -0.0810 -0.5879 18165TIP3 H211070 0.241 10.384 11.780 1.2719 -1.6183 -1.4361 18166TIP3 OH211071 8.225 4.530 10.285 0.8535 -0.2237 0.3982 18166TIP3 H111072 8.229 4.587 10.363 0.7506 1.4308 -0.7435 18166TIP3 H211073 8.316 4.522 10.257 0.8099 -0.0910 0.2117 18167TIP3 OH211074 6.936 1.772 2.157 -0.1443 -0.2684 -0.0178 18167TIP3 H111075 6.851 1.726 2.160 0.3918 -1.2590 1.3057 18167TIP3 H211076 6.914 1.862 2.132 -1.8153 -0.0637 1.9035 18168TIP3 OH211077 4.759 0.436 12.504 0.0888 -0.0947 0.9365 18168TIP3 H111078 4.719 0.356 12.469 -3.4099 1.1244 1.7323 18168TIP3 H211079 4.805 0.475 12.430 -0.7508 -1.3351 -0.2803 18169TIP3 OH211080 11.552 0.488 1.484 -0.1734 0.0605 0.3813 18169TIP3 H111081 11.477 0.546 1.501 1.1739 2.8497 -2.3223 18169TIP3 H211082 11.628 0.538 1.512 0.9509 -0.9766 -0.7124 18170TIP3 OH211083 11.326 2.314 2.439 0.0496 -0.4973 0.6101 18170TIP3 H111084 11.312 2.320 2.345 -1.0676 0.7592 0.8226 18170TIP3 H211085 11.350 2.223 2.455 1.0348 -0.5445 -0.9773 18171TIP3 OH211086 5.057 10.110 4.124 -0.2220 0.3876 -0.1187 18171TIP3 H111087 4.962 10.109 4.134 -0.2613 -2.5252 0.3384 18171TIP3 H211088 5.089 10.066 4.203 1.6505 2.5667 0.4274 18172TIP3 OH211089 10.273 7.228 4.439 -0.3389 0.1703 -0.0155 18172TIP3 H111090 10.238 7.229 4.528 0.1942 -1.6238 0.2541 18172TIP3 H211091 10.210 7.177 4.388 -0.2225 0.4914 -0.4901 18173TIP3 OH211092 9.996 7.292 2.829 -0.2517 -0.4668 0.5152 18173TIP3 H111093 9.948 7.209 2.831 1.6194 -1.6019 1.2105 18173TIP3 H211094 9.996 7.322 2.920 -0.0977 -0.2037 0.4297 18174TIP3 OH211095 9.423 1.369 9.226 -0.0100 0.4354 0.1504 18174TIP3 H111096 9.343 1.418 9.210 -0.1199 0.4692 0.7907 18174TIP3 H211097 9.460 1.408 9.305 -1.3955 -2.0986 2.2005 18175TIP3 OH211098 6.776 8.912 10.204 -0.6785 -0.0434 -0.1613 18175TIP3 H111099 6.768 8.946 10.115 -1.5417 -0.1483 -0.1387 18175TIP3 H211100 6.855 8.952 10.239 -0.7352 0.5792 -0.7304 18176TIP3 OH211101 9.665 4.351 8.639 0.2786 0.5311 0.1354 18176TIP3 H111102 9.624 4.345 8.553 0.4855 0.7468 0.0205 18176TIP3 H211103 9.630 4.277 8.688 -1.5300 1.6139 0.5780 18177TIP3 OH211104 4.829 3.468 0.330 -0.2924 -0.3256 0.0521 18177TIP3 H111105 4.918 3.434 0.321 0.6022 2.0365 -0.9435 18177TIP3 H211106 4.812 3.465 0.424 0.2176 -2.1880 0.1237 18178TIP3 OH211107 11.742 4.722 9.213 0.1485 0.1154 -0.0004 18178TIP3 H111108 11.819 4.697 9.265 -1.1000 -1.8989 1.0111 18178TIP3 H211109 11.694 4.640 9.202 -0.1420 0.6424 -3.6132 18179TIP3 OH211110 10.973 2.118 8.217 -0.2777 -0.5312 0.1794 18179TIP3 H111111 10.996 2.102 8.126 -0.1290 -1.8350 0.4327 18179TIP3 H211112 10.906 2.052 8.237 -1.5303 0.7899 0.5468 18180TIP3 OH211113 8.095 2.202 0.422 0.4767 0.2583 -0.1912 18180TIP3 H111114 8.055 2.125 0.462 0.6956 0.1545 -0.1716 18180TIP3 H211115 8.187 2.197 0.447 0.7049 -0.0415 -1.0542 18181TIP3 OH211116 4.302 7.752 10.557 -0.3601 -0.0028 -0.2691 18181TIP3 H111117 4.324 7.845 10.556 -1.4848 0.3110 1.0226 18181TIP3 H211118 4.378 7.709 10.518 -0.3058 1.5265 -2.0273 18182TIP3 OH211119 3.564 6.103 3.981 -0.1434 0.4506 0.4436 18182TIP3 H111120 3.640 6.081 4.035 1.2625 -1.2918 -2.0759 18182TIP3 H211121 3.510 6.023 3.982 0.3799 0.0309 -1.4117 18183TIP3 OH211122 5.686 9.060 9.812 0.2762 0.0240 0.2613 18183TIP3 H111123 5.743 9.019 9.747 0.4067 1.8174 -0.8057 18183TIP3 H211124 5.745 9.090 9.881 0.2269 -1.1022 0.8186 18184TIP3 OH211125 9.002 0.998 12.387 -0.0378 -0.5123 -0.7732 18184TIP3 H111126 8.997 0.903 12.377 0.2734 -0.4771 -1.2728 18184TIP3 H211127 9.070 1.025 12.326 1.8888 -0.2861 1.3323 18185TIP3 OH211128 2.884 0.900 3.181 0.4387 0.5551 -0.3830 18185TIP3 H111129 2.971 0.903 3.220 0.5886 -0.2319 -0.6213 18185TIP3 H211130 2.835 0.969 3.225 0.8168 0.1919 0.6442 18186TIP3 OH211131 9.340 2.790 -0.005 -0.0393 0.2750 -0.5237 18186TIP3 H111132 9.293 2.868 0.025 -0.8316 -0.9362 1.6448 18186TIP3 H211133 9.406 2.775 0.063 -0.2440 -1.2080 -0.6285 18187TIP3 OH211134 3.308 5.357 4.737 0.4327 0.1601 0.2889 18187TIP3 H111135 3.373 5.394 4.677 0.9305 2.7364 2.1958 18187TIP3 H211136 3.287 5.430 4.796 -0.4983 -1.9897 2.8040 18188TIP3 OH211137 10.753 3.389 1.258 -0.3487 0.3060 0.5380 18188TIP3 H111138 10.773 3.297 1.273 0.1780 0.6354 2.0031 18188TIP3 H211139 10.774 3.404 1.166 1.2608 -0.6070 0.7319 18189TIP3 OH211140 11.426 8.319 8.794 -0.3203 0.2242 -0.1919 18189TIP3 H111141 11.355 8.306 8.731 -0.2023 -2.2656 0.0925 18189TIP3 H211142 11.485 8.382 8.752 -1.1198 -0.0680 -1.8008 18190TIP3 OH211143 5.913 0.262 10.198 0.0673 -0.6925 -0.2026 18190TIP3 H111144 5.890 0.353 10.176 1.7073 0.6375 2.8693 18190TIP3 H211145 5.854 0.209 10.145 0.6311 2.0200 -3.9981 18191TIP3 OH211146 6.619 0.821 3.679 0.3998 0.0947 -0.8261 18191TIP3 H111147 6.696 0.767 3.696 1.2179 2.3295 4.5657 18191TIP3 H211148 6.545 0.761 3.691 1.2261 -1.1730 -1.7812 18192TIP3 OH211149 2.505 1.067 8.307 -0.0721 0.0012 0.7527 18192TIP3 H111150 2.548 1.114 8.235 0.1996 -1.0812 0.1737 18192TIP3 H211151 2.450 1.003 8.263 0.7857 -1.2900 1.4934 18193TIP3 OH211152 10.265 1.431 3.955 -0.8069 -0.2544 0.0324 18193TIP3 H111153 10.350 1.444 3.912 -1.0024 -1.0442 -0.6281 18193TIP3 H211154 10.275 1.472 4.041 0.6982 -1.4967 0.4901 18194TIP3 OH211155 11.176 9.013 3.507 -0.1608 0.0527 0.1696 18194TIP3 H111156 11.181 9.005 3.411 -0.5967 -1.6862 0.2514 18194TIP3 H211157 11.230 9.089 3.527 1.0986 -0.3594 -1.3606 18195TIP3 OH211158 8.852 8.943 1.098 0.1527 -0.1419 0.0928 18195TIP3 H111159 8.845 9.014 1.035 -0.1170 -0.3646 -0.1331 18195TIP3 H211160 8.912 8.880 1.058 -1.2811 -1.0665 -0.7193 18196TIP3 OH211161 7.112 4.877 11.168 -0.5853 0.6288 -0.6478 18196TIP3 H111162 7.134 4.791 11.205 -0.6784 1.0589 0.4427 18196TIP3 H211163 7.107 4.935 11.244 -2.0939 1.2783 -1.1999 18197TIP3 OH211164 8.415 9.114 3.712 -0.5095 -0.2320 -0.5003 18197TIP3 H111165 8.328 9.121 3.672 -1.5451 -3.3606 0.8967 18197TIP3 H211166 8.414 9.030 3.757 3.0781 -0.1038 0.1076 18198TIP3 OH211167 3.506 8.195 3.203 -0.1751 0.4372 0.4033 18198TIP3 H111168 3.570 8.126 3.186 -2.1928 -1.5433 0.3130 18198TIP3 H211169 3.475 8.221 3.116 -1.6146 -0.8431 0.4720 18199TIP3 OH211170 4.684 9.157 8.757 0.7922 0.6418 0.1705 18199TIP3 H111171 4.744 9.159 8.831 1.7585 -1.0535 -0.5301 18199TIP3 H211172 4.737 9.128 8.683 -0.7930 -0.5810 -0.5470 18200TIP3 OH211173 10.665 7.622 1.097 -0.1274 -0.2197 -0.2020 18200TIP3 H111174 10.732 7.654 1.158 0.2885 1.6740 -1.5579 18200TIP3 H211175 10.584 7.622 1.148 0.3024 0.8124 0.5307 18201TIP3 OH211176 7.837 10.822 0.657 0.0101 -0.0251 0.0498 18201TIP3 H111177 7.808 10.912 0.669 -0.0175 0.2248 -1.6682 18201TIP3 H211178 7.897 10.806 0.730 1.3536 1.9611 -0.5593 18202TIP3 OH211179 5.347 8.275 8.944 -0.0338 -0.4126 0.0046 18202TIP3 H111180 5.338 8.238 9.032 1.1669 0.6443 0.5943 18202TIP3 H211181 5.432 8.245 8.914 -0.2089 -0.3216 -0.5911 18203TIP3 OH211182 2.593 2.142 12.436 0.1139 -0.0305 0.6010 18203TIP3 H111183 2.648 2.066 12.417 -1.0845 -1.2152 1.6449 18203TIP3 H211184 2.517 2.130 12.378 -0.5900 -0.2449 1.5539 18204TIP3 OH211185 7.866 3.771 11.092 0.4130 -0.2235 0.1658 18204TIP3 H111186 7.922 3.843 11.123 0.4116 -0.0957 -0.1220 18204TIP3 H211187 7.821 3.807 11.015 1.6172 -1.0383 -0.9689 18205TIP3 OH211188 6.984 7.234 10.326 -0.9482 0.4148 -0.1384 18205TIP3 H111189 6.907 7.190 10.288 -2.4378 0.4025 2.6134 18205TIP3 H211190 6.972 7.326 10.304 0.0131 0.0671 -2.4195 18206TIP3 OH211191 1.538 6.102 11.881 -0.2993 -0.2402 -0.1198 18206TIP3 H111192 1.503 6.107 11.970 0.5201 2.9042 0.1173 18206TIP3 H211193 1.462 6.081 11.827 -1.7509 2.1555 0.8587 18207TIP3 OH211194 0.729 9.926 0.787 -0.2681 -0.0104 0.0238 18207TIP3 H111195 0.780 9.962 0.714 0.1504 -0.5767 0.0219 18207TIP3 H211196 0.673 9.997 0.815 0.8095 0.7590 0.2817 18208TIP3 OH211197 3.032 10.085 12.641 0.2620 0.1898 -0.1596 18208TIP3 H111198 3.074 10.008 12.604 0.1310 0.0203 0.0488 18208TIP3 H211199 3.025 10.146 12.567 2.1458 0.7853 0.0888 18209TIP3 OH211200 3.184 5.464 8.347 -0.0825 -0.2640 -1.6150 18209TIP3 H111201 3.278 5.484 8.356 -0.2432 0.4946 -1.5599 18209TIP3 H211202 3.180 5.403 8.273 0.7580 -2.8097 0.3287 18210TIP3 OH211203 7.134 5.891 12.535 -0.2466 -0.5398 0.3185 18210TIP3 H111204 7.171 5.803 12.546 0.7106 -0.0235 1.4968 18210TIP3 H211205 7.149 5.912 12.443 2.2448 -0.4556 0.6838 18211TIP3 OH211206 10.468 8.913 3.343 -0.4088 -0.0277 0.2600 18211TIP3 H111207 10.439 8.859 3.416 -0.4338 -0.5043 -0.0951 18211TIP3 H211208 10.415 8.884 3.269 -0.4772 0.5430 0.0783 18212TIP3 OH211209 0.561 0.890 11.875 -0.0974 -0.4457 -0.2413 18212TIP3 H111210 0.601 0.977 11.881 1.0689 -0.8222 -1.8153 18212TIP3 H211211 0.634 0.829 11.886 -0.8787 -1.2485 0.6931 18213TIP3 OH211212 9.665 1.393 12.313 -0.0741 -0.1111 -0.4557 18213TIP3 H111213 9.587 1.410 12.260 -1.3297 0.1623 1.3881 18213TIP3 H211214 9.657 1.454 12.386 0.0071 -2.4880 1.6366 18214TIP3 OH211215 2.005 6.868 11.526 -0.0204 -0.5593 -0.0754 18214TIP3 H111216 1.983 6.789 11.576 1.6480 -0.0123 1.6770 18214TIP3 H211217 2.094 6.853 11.495 -0.0058 0.2740 -0.4709 18215TIP3 OH211218 4.028 1.781 3.399 0.6615 -0.1102 0.1131 18215TIP3 H111219 4.099 1.741 3.349 1.9266 0.0990 1.6575 18215TIP3 H211220 3.987 1.707 3.445 0.5571 -0.0987 0.0390 18216TIP3 OH211221 10.158 2.057 10.072 0.0310 -0.2352 -0.3384 18216TIP3 H111222 10.193 1.971 10.048 0.6440 -0.7444 2.1405 18216TIP3 H211223 10.066 2.054 10.044 0.4229 -1.1202 -1.6151 18217TIP3 OH211224 4.682 10.535 11.127 -0.0403 -0.5351 0.2229 18217TIP3 H111225 4.756 10.505 11.181 0.9694 0.4466 -0.5686 18217TIP3 H211226 4.625 10.581 11.189 0.5680 -0.3466 0.6545 18218TIP3 OH211227 0.109 1.658 3.617 0.5674 -0.0469 -0.0099 18218TIP3 H111228 0.160 1.691 3.691 -0.2853 0.6255 0.2935 18218TIP3 H211229 0.032 1.714 3.614 0.1032 -0.7026 -0.7989 18219TIP3 OH211230 4.978 4.370 2.365 -0.1957 0.5941 -0.2681 18219TIP3 H111231 4.888 4.358 2.395 0.0506 -2.7198 -0.4320 18219TIP3 H211232 4.978 4.336 2.275 1.3014 0.0017 -0.0785 18220TIP3 OH211233 5.548 0.044 11.049 -0.5580 0.0842 0.0929 18220TIP3 H111234 5.483 0.039 11.119 -1.3469 -2.2691 -0.7246 18220TIP3 H211235 5.512 0.109 10.988 -0.8210 0.7169 0.9059 18221TIP3 OH211236 8.614 5.952 9.574 -0.1386 -0.3245 -0.2833 18221TIP3 H111237 8.700 5.911 9.580 0.4898 1.0405 0.3665 18221TIP3 H211238 8.567 5.899 9.508 0.3066 -2.5670 1.0781 18222TIP3 OH211239 1.867 5.108 8.573 -0.8748 -0.1110 -0.1859 18222TIP3 H111240 1.841 5.105 8.481 -1.3264 -0.6008 -0.0449 18222TIP3 H211241 1.960 5.087 8.572 -0.7750 0.3220 -0.5682 18223TIP3 OH211242 10.665 8.253 11.768 -0.3685 -0.6817 -0.4198 18223TIP3 H111243 10.727 8.313 11.728 -2.1312 0.5754 -1.3788 18223TIP3 H211244 10.607 8.309 11.820 -1.4333 -1.6525 -0.5212 18224TIP3 OH211245 7.146 10.740 1.439 0.0686 -0.1048 0.4306 18224TIP3 H111246 7.198 10.666 1.471 -0.1396 -1.2701 -1.7373 18224TIP3 H211247 7.202 10.783 1.374 -0.2984 0.8663 0.7412 18225TIP3 OH211248 3.917 9.913 0.544 0.9357 -0.4550 0.0172 18225TIP3 H111249 3.904 9.874 0.457 3.9504 -1.1529 -0.2152 18225TIP3 H211250 3.995 9.870 0.578 1.5411 1.9153 1.8508 18226TIP3 OH211251 8.249 2.527 10.038 0.3145 -0.0196 -0.3199 18226TIP3 H111252 8.199 2.577 9.973 -0.5355 -0.8303 -0.3130 18226TIP3 H211253 8.192 2.523 10.115 0.6657 -0.3919 -0.0712 18227TIP3 OH211254 1.223 6.006 10.534 0.1657 -0.5633 -0.6620 18227TIP3 H111255 1.179 6.065 10.474 -0.4587 -0.4267 -0.0765 18227TIP3 H211256 1.266 6.064 10.597 -2.2573 -0.7058 1.2222 18228TIP3 OH211257 1.504 4.201 10.131 -0.1199 -0.6181 0.5294 18228TIP3 H111258 1.570 4.179 10.197 -0.0721 1.4603 1.2403 18228TIP3 H211259 1.553 4.241 10.060 -0.4734 -0.2391 0.4946 18229TIP3 OH211260 2.161 1.648 2.302 0.0975 -0.1964 -0.1795 18229TIP3 H111261 2.220 1.694 2.362 -0.9955 -0.9410 1.5484 18229TIP3 H211262 2.107 1.717 2.263 1.1630 0.3480 -0.7328 18230TIP3 OH211263 8.082 6.337 4.296 -0.2132 0.1256 0.5346 18230TIP3 H111264 8.047 6.426 4.289 -0.9083 -0.2893 -2.3113 18230TIP3 H211265 8.006 6.284 4.321 0.2173 0.2834 2.3054 18231TIP3 OH211266 5.570 6.021 2.394 -0.2140 -0.3122 0.6439 18231TIP3 H111267 5.554 5.985 2.307 0.6488 -0.9611 0.7321 18231TIP3 H211268 5.618 5.952 2.440 1.6152 0.9458 0.7819 18232TIP3 OH211269 10.730 3.750 9.653 -0.1206 -0.0073 0.0743 18232TIP3 H111270 10.638 3.738 9.632 0.1152 -2.7611 0.2457 18232TIP3 H211271 10.776 3.728 9.572 0.4115 2.4125 -0.3449 18233TIP3 OH211272 0.786 4.160 10.976 0.5547 -0.1184 0.2606 18233TIP3 H111273 0.765 4.211 11.054 -0.2839 1.7677 -1.1076 18233TIP3 H211274 0.720 4.091 10.974 0.0249 0.3605 0.7721 18234TIP3 OH211275 7.346 4.529 4.113 -0.1195 -0.1383 0.3858 18234TIP3 H111276 7.358 4.603 4.173 -0.0979 1.8948 -1.9560 18234TIP3 H211277 7.255 4.504 4.125 -0.2686 0.5982 0.8884 18235TIP3 OH211278 5.605 4.284 9.709 0.3208 0.6889 -0.4451 18235TIP3 H111279 5.561 4.368 9.694 -0.7411 0.0370 -1.1210 18235TIP3 H211280 5.682 4.307 9.761 0.0474 2.0775 -0.5971 18236TIP3 OH211281 5.950 7.558 2.653 -0.6224 0.2585 -0.1879 18236TIP3 H111282 5.954 7.467 2.625 -0.5734 0.4167 -0.7051 18236TIP3 H211283 5.991 7.607 2.581 -0.7905 0.6994 0.0150 18237TIP3 OH211284 2.854 2.931 0.905 -0.0633 -0.5943 0.1018 18237TIP3 H111285 2.760 2.945 0.896 -0.1027 -0.8259 0.1402 18237TIP3 H211286 2.873 2.862 0.841 0.4845 1.0395 -1.5984 18238TIP3 OH211287 7.808 5.310 3.853 -0.0912 0.4918 -0.2112 18238TIP3 H111288 7.744 5.379 3.869 -0.3788 0.3692 -0.8213 18238TIP3 H211289 7.880 5.330 3.913 -1.2232 -0.0909 1.4289 18239TIP3 OH211290 0.367 6.999 8.086 0.2104 0.3303 0.3215 18239TIP3 H111291 0.424 7.039 8.020 -0.0419 0.7688 0.3670 18239TIP3 H211292 0.317 7.072 8.122 0.3292 0.0917 0.9844 18240TIP3 OH211293 9.137 0.982 1.306 -0.5983 0.1237 -0.3043 18240TIP3 H111294 9.081 0.991 1.229 -1.1346 -0.4377 0.0168 18240TIP3 H211295 9.195 1.058 1.301 0.2208 -0.5463 -1.9380 18241TIP3 OH211296 3.079 10.352 11.227 0.1200 -0.2589 1.0162 18241TIP3 H111297 3.152 10.384 11.281 0.4330 -4.0441 3.1748 18241TIP3 H211298 3.114 10.353 11.138 1.5637 1.1172 1.5423 18242TIP3 OH211299 6.288 0.638 12.058 0.1761 -0.1450 -1.0273 18242TIP3 H111300 6.319 0.559 12.014 0.3109 0.6682 -2.4418 18242TIP3 H211301 6.309 0.709 11.998 -1.7574 0.7652 -0.6953 18243TIP3 OH211302 11.123 3.942 3.806 0.2234 -0.0533 0.1707 18243TIP3 H111303 11.147 3.871 3.866 1.0307 -2.0732 -2.3542 18243TIP3 H211304 11.066 3.900 3.742 2.5517 0.8924 -2.7283 18244TIP3 OH211305 4.211 0.334 1.839 -0.1719 0.2203 -0.3403 18244TIP3 H111306 4.276 0.265 1.852 -0.2764 -0.2946 -2.2340 18244TIP3 H211307 4.262 0.408 1.806 -0.3393 0.3787 -0.2452 18245TIP3 OH211308 5.729 2.500 4.735 -0.0130 0.4439 0.7547 18245TIP3 H111309 5.804 2.553 4.763 0.1871 0.1832 0.7164 18245TIP3 H211310 5.692 2.466 4.816 1.0449 -0.9641 0.6962 18246TIP3 OH211311 1.908 5.408 3.225 -0.0561 0.2917 0.5641 18246TIP3 H111312 1.848 5.342 3.261 0.5243 -0.6864 -0.2175 18246TIP3 H211313 1.993 5.363 3.220 -0.3090 -0.1139 -3.1214 18247TIP3 OH211314 5.979 10.928 0.912 -0.8772 -0.1008 0.0922 18247TIP3 H111315 6.029 10.900 0.836 -1.7969 -1.1181 -0.1545 18247TIP3 H211316 5.980 11.024 0.908 -0.8869 -0.1443 -1.1747 18248TIP3 OH211317 2.592 9.389 2.506 0.1753 -0.2001 0.1877 18248TIP3 H111318 2.618 9.439 2.583 1.7083 -1.0087 0.2448 18248TIP3 H211319 2.503 9.359 2.525 0.1233 0.5354 1.1507 18249TIP3 OH211320 8.854 6.050 8.999 0.4245 -0.0950 0.4765 18249TIP3 H111321 8.890 6.013 8.919 0.7534 -0.5261 0.8201 18249TIP3 H211322 8.922 6.037 9.065 0.0603 0.0287 0.8885 18250TIP3 OH211323 10.734 6.886 1.190 0.2239 0.1671 0.0012 18250TIP3 H111324 10.780 6.966 1.218 0.1269 0.4793 -0.6978 18250TIP3 H211325 10.683 6.860 1.266 -0.3417 1.2217 -0.0004 18251TIP3 OH211326 7.417 7.151 4.093 -0.2208 -0.4954 -0.2972 18251TIP3 H111327 7.453 7.157 4.182 -1.5568 -3.3735 0.5499 18251TIP3 H211328 7.431 7.238 4.056 1.6418 0.3972 2.2257 18252TIP3 OH211329 5.726 9.839 9.901 -0.7771 -0.5237 0.3769 18252TIP3 H111330 5.651 9.848 9.960 -0.7828 -0.5472 0.3740 18252TIP3 H211331 5.802 9.840 9.959 -0.6953 0.8100 0.2760 18253TIP3 OH211332 3.015 10.879 12.393 0.0669 -0.1529 0.0760 18253TIP3 H111333 2.964 10.799 12.390 1.4524 -1.1098 1.0529 18253TIP3 H211334 3.100 10.855 12.356 0.6998 0.7121 0.9255 18254TIP3 OH211335 5.259 7.704 3.658 -0.4481 0.3412 -0.1497 18254TIP3 H111336 5.266 7.785 3.607 -1.0712 1.3173 1.2290 18254TIP3 H211337 5.347 7.667 3.656 -0.5980 0.0274 -2.3858 18255TIP3 OH211338 7.666 11.493 0.782 -0.1518 0.2301 0.0908 18255TIP3 H111339 7.615 11.523 0.857 1.6545 1.2832 0.9614 18255TIP3 H211340 7.753 11.473 0.818 0.4120 -0.4189 -1.5139 18256TIP3 OH211341 1.704 6.281 10.142 -0.1551 0.2996 0.1291 18256TIP3 H111342 1.778 6.323 10.099 -0.1770 0.7852 0.5593 18256TIP3 H211343 1.726 6.283 10.235 -0.4490 -0.0677 0.2086 18257TIP3 OH211344 0.367 5.014 2.608 0.4071 -0.6668 -0.7714 18257TIP3 H111345 0.411 4.997 2.691 -1.2309 -1.9539 -0.1061 18257TIP3 H211346 0.385 4.936 2.555 -1.0459 -1.2513 -0.4594 18258TIP3 OH211347 8.132 2.816 2.424 0.1967 1.0840 -0.2011 18258TIP3 H111348 8.067 2.785 2.486 -0.3591 1.8694 -0.3729 18258TIP3 H211349 8.101 2.903 2.398 -0.3514 0.2401 -2.6288 18259TIP3 OH211350 6.363 6.192 8.967 0.0706 -0.2995 0.6755 18259TIP3 H111351 6.439 6.225 8.919 -0.4905 -2.0676 -1.5904 18259TIP3 H211352 6.374 6.227 9.056 2.2268 1.4781 -0.1858 18260TIP3 OH211353 2.970 8.670 11.945 0.0789 0.0887 0.1295 18260TIP3 H111354 2.996 8.616 12.020 0.4084 -0.6423 -0.4921 18260TIP3 H211355 2.942 8.753 11.983 1.8632 0.3614 0.9742 18261TIP3 OH211356 11.474 9.829 2.294 -0.1503 -0.4289 0.2375 18261TIP3 H111357 11.521 9.834 2.211 0.1389 1.3031 0.4560 18261TIP3 H211358 11.435 9.916 2.304 -0.1692 -0.6026 1.9178 18262TIP3 OH211359 5.447 8.025 8.666 -0.3588 0.2763 0.3296 18262TIP3 H111360 5.524 7.979 8.633 -0.6127 0.0552 0.0450 18262TIP3 H211361 5.476 8.116 8.676 0.0514 0.1151 0.5985 18263TIP3 OH211362 6.890 4.275 1.672 -0.0578 -0.0994 -0.4164 18263TIP3 H111363 6.828 4.223 1.621 -0.5331 -0.8340 0.8587 18263TIP3 H211364 6.873 4.251 1.763 0.8514 1.0738 0.0969 18264TIP3 OH211365 6.266 3.886 0.409 -0.0381 -0.1907 -0.6407 18264TIP3 H111366 6.326 3.960 0.397 0.5580 -0.0789 2.2292 18264TIP3 H211367 6.212 3.912 0.484 -1.7956 -1.4797 -1.4093 18265TIP3 OH211368 2.589 2.520 12.273 -0.5304 0.2511 -0.0015 18265TIP3 H111369 2.562 2.542 12.363 0.9675 -0.9054 0.7800 18265TIP3 H211370 2.639 2.596 12.243 2.6987 -0.9423 1.8385 18266TIP3 OH211371 7.048 1.653 10.321 0.2279 -0.3440 -0.0020 18266TIP3 H111372 7.139 1.622 10.319 -0.7256 -3.4415 -1.0793 18266TIP3 H211373 7.055 1.748 10.331 3.5727 -0.4591 -0.2609 18267TIP3 OH211374 6.587 6.377 12.865 -0.1023 -0.2900 -0.2871 18267TIP3 H111375 6.499 6.372 12.828 -0.4569 -1.0656 0.6351 18267TIP3 H211376 6.633 6.303 12.826 0.2412 0.2639 -0.9695 18268TIP3 OH211377 8.396 2.841 9.214 0.0160 0.0401 0.2969 18268TIP3 H111378 8.366 2.918 9.262 0.6904 -0.4844 1.6276 18268TIP3 H211379 8.485 2.863 9.187 0.0158 -0.0713 0.2058 18269TIP3 OH211380 5.063 10.541 0.501 -0.2062 0.2001 0.0364 18269TIP3 H111381 5.097 10.630 0.486 0.4033 0.9970 4.7666 18269TIP3 H211382 5.127 10.484 0.460 1.2187 1.8979 -0.2334 18270TIP3 OH211383 11.200 3.850 11.294 0.2910 -0.0948 0.1879 18270TIP3 H111384 11.156 3.897 11.223 -0.6393 -1.3565 -0.1069 18270TIP3 H211385 11.134 3.790 11.329 1.7000 -2.0324 -0.2399 18271TIP3 OH211386 1.171 6.023 8.239 0.4091 0.3717 0.0697 18271TIP3 H111387 1.203 5.944 8.283 1.9740 0.5679 -0.6385 18271TIP3 H211388 1.077 6.010 8.232 0.6417 -1.4864 -0.1115 18272TIP3 OH211389 5.516 10.665 8.276 -0.5325 -0.4071 0.1960 18272TIP3 H111390 5.486 10.577 8.256 -2.2710 0.0888 0.4188 18272TIP3 H211391 5.450 10.723 8.237 -0.3509 0.7332 1.4835 18273TIP3 OH211392 2.176 7.114 4.057 -0.4134 0.1084 -0.4650 18273TIP3 H111393 2.208 7.122 3.968 0.2190 0.7214 -0.1915 18273TIP3 H211394 2.095 7.063 4.049 -1.8286 2.3690 -1.7385 18274TIP3 OH211395 10.940 4.464 9.700 -0.5455 -0.4302 0.3882 18274TIP3 H111396 10.985 4.386 9.666 -0.5584 0.0722 -0.8247 18274TIP3 H211397 10.981 4.537 9.655 -0.9882 0.2218 1.0279 18275TIP3 OH211398 11.497 3.692 1.022 -0.4124 0.8377 -0.1730 18275TIP3 H111399 11.494 3.652 1.109 1.1851 0.3852 -0.2835 18275TIP3 H211400 11.421 3.749 1.019 -0.2444 1.2331 1.7040 18276TIP3 OH211401 2.296 3.842 0.418 0.2158 0.8237 0.0909 18276TIP3 H111402 2.201 3.837 0.412 0.2200 2.0713 -3.5024 18276TIP3 H211403 2.327 3.755 0.390 0.1634 0.5295 0.9244 18277TIP3 OH211404 3.724 6.807 3.835 -0.1837 -0.7943 0.3385 18277TIP3 H111405 3.803 6.766 3.800 -1.1598 -3.0819 0.6235 18277TIP3 H211406 3.738 6.808 3.930 0.2684 0.5500 0.2716 18278TIP3 OH211407 5.893 1.958 2.895 0.6033 -0.2942 -0.0383 18278TIP3 H111408 5.892 2.040 2.845 1.3413 -1.0283 -1.3032 18278TIP3 H211409 5.925 1.892 2.833 -4.3090 -2.5669 -0.5888 18279TIP3 OH211410 3.931 5.053 2.358 -0.3997 0.4028 -0.1350 18279TIP3 H111411 3.989 5.048 2.283 -0.8474 -0.2857 -0.4493 18279TIP3 H211412 3.870 5.123 2.337 -1.3508 -0.6519 -1.0344 18280TIP3 OH211413 11.224 10.013 2.663 0.0339 -0.2588 -0.1584 18280TIP3 H111414 11.189 10.011 2.574 -1.4382 -0.4363 0.3992 18280TIP3 H211415 11.208 10.102 2.693 -0.1190 -0.3952 0.1704 18281TIP3 OH211416 0.766 1.678 13.028 -0.2422 -0.0027 -0.2335 18281TIP3 H111417 0.739 1.723 12.948 -0.4403 -0.8777 -0.6695 18281TIP3 H211418 0.861 1.672 13.021 -0.3632 -1.3262 -1.1076 18282TIP3 OH211419 1.307 6.697 3.396 -0.5988 -0.1299 -0.1853 18282TIP3 H111420 1.226 6.733 3.358 -0.8868 0.6519 1.0823 18282TIP3 H211421 1.278 6.622 3.447 -1.0693 1.7883 2.6512 18283TIP3 OH211422 11.169 9.573 11.573 -0.1247 -0.3895 -1.0156 18283TIP3 H111423 11.239 9.636 11.590 0.3860 -1.1430 -0.2586 18283TIP3 H211424 11.182 9.548 11.481 0.9586 -0.9432 -0.7273 18284TIP3 OH211425 2.569 7.477 1.705 0.8357 0.5157 -0.0156 18284TIP3 H111426 2.613 7.393 1.693 -0.7813 -0.1027 -2.2249 18284TIP3 H211427 2.501 7.459 1.769 0.1738 -0.0176 -0.8497 18285TIP3 OH211428 5.820 3.813 2.220 0.1734 -0.1162 -0.2610 18285TIP3 H111429 5.734 3.784 2.250 0.1910 0.4156 0.3340 18285TIP3 H211430 5.838 3.760 2.143 -0.7467 -0.1315 -0.4729 18286TIP3 OH211431 4.508 7.582 10.521 0.3989 -0.3388 -0.2900 18286TIP3 H111432 4.551 7.631 10.592 -2.8475 -1.2291 2.5967 18286TIP3 H211433 4.518 7.490 10.546 0.0086 -0.7399 -1.5545 18287TIP3 OH211434 2.139 7.220 1.788 0.0075 0.0389 -0.4036 18287TIP3 H111435 2.076 7.257 1.727 0.0097 -0.6886 -0.8545 18287TIP3 H211436 2.095 7.224 1.873 -0.0902 0.8281 -0.4827 18288TIP3 OH211437 1.795 3.288 1.847 0.4735 0.0541 0.3921 18288TIP3 H111438 1.862 3.231 1.883 -0.4557 -2.2201 -1.2138 18288TIP3 H211439 1.716 3.268 1.898 0.9589 3.0431 2.5839 18289TIP3 OH211440 0.523 9.767 1.614 -0.1747 -0.1005 -0.0659 18289TIP3 H111441 0.618 9.770 1.608 -0.0482 1.3069 1.7795 18289TIP3 H211442 0.505 9.716 1.694 -0.8658 1.3749 0.7608 18290TIP3 OH211443 -0.011 4.330 9.507 0.1828 0.3884 0.4211 18290TIP3 H111444 0.080 4.301 9.499 0.3595 0.4337 1.9474 18290TIP3 H211445 -0.059 4.275 9.445 1.0288 -0.7126 0.7000 18291TIP3 OH211446 7.827 1.630 8.877 -0.2494 0.1361 -0.1563 18291TIP3 H111447 7.802 1.538 8.883 -0.2041 0.1711 0.6229 18291TIP3 H211448 7.904 1.638 8.934 0.6918 0.3370 -1.4037 18292TIP3 OH211449 9.470 4.540 1.182 -0.6320 -0.0350 0.1544 18292TIP3 H111450 9.395 4.593 1.208 0.9364 1.7249 1.3284 18292TIP3 H211451 9.479 4.475 1.251 -0.4078 0.4926 0.6334 18293TIP3 OH211452 1.374 11.785 0.460 -0.6017 0.2529 -0.0329 18293TIP3 H111453 1.343 11.711 0.512 -1.0677 -0.7862 -1.7025 18293TIP3 H211454 1.362 11.861 0.516 0.6409 -0.9891 2.0533 18294TIP3 OH211455 4.809 8.400 1.856 -0.3791 -0.1512 0.0144 18294TIP3 H111456 4.739 8.457 1.889 -0.6742 -1.0373 0.9684 18294TIP3 H211457 4.851 8.451 1.787 -0.0452 1.5857 1.4358 18295TIP3 OH211458 11.302 3.071 8.087 0.1371 -0.1483 -0.3629 18295TIP3 H111459 11.353 3.028 8.019 0.0561 0.1298 -0.6020 18295TIP3 H211460 11.216 3.030 8.083 0.6511 -1.4008 0.7814 18296TIP3 OH211461 7.381 7.710 9.339 -0.1000 -0.3087 0.4465 18296TIP3 H111462 7.309 7.709 9.275 2.0254 -2.9243 -2.1896 18296TIP3 H211463 7.360 7.641 9.401 -0.2079 -0.6020 0.0865 18297TIP3 OH211464 5.046 4.540 0.698 0.2487 -0.1391 0.4807 18297TIP3 H111465 5.104 4.471 0.665 1.3307 0.2783 1.4505 18297TIP3 H211466 4.958 4.513 0.669 0.7887 -1.3092 -0.1518 18298TIP3 OH211467 11.337 0.952 2.616 0.0986 0.0811 0.0715 18298TIP3 H111468 11.254 0.998 2.620 -0.7643 -1.4315 0.1450 18298TIP3 H211469 11.403 1.022 2.618 -1.1465 1.2992 0.0274 18299TIP3 OH211470 5.198 8.809 2.667 -0.2892 -0.0276 -0.0281 18299TIP3 H111471 5.182 8.897 2.702 -0.5899 0.4683 -1.3765 18299TIP3 H211472 5.120 8.759 2.690 0.6013 -0.4988 2.3087 18300TIP3 OH211473 11.012 9.860 2.037 -0.9378 -0.1635 -0.4912 18300TIP3 H111474 11.107 9.845 2.038 -0.5660 1.9295 0.5336 18300TIP3 H211475 10.975 9.775 2.063 0.9008 -0.0786 3.1158 18301TIP3 OH211476 4.204 5.530 1.554 0.3169 -0.4393 -0.1390 18301TIP3 H111477 4.152 5.571 1.486 -1.7932 -2.4508 0.1234 18301TIP3 H211478 4.261 5.469 1.507 -0.7152 -1.3929 -0.1920 18302TIP3 OH211479 0.078 8.928 1.237 -0.3499 0.1065 0.0368 18302TIP3 H111480 0.039 8.993 1.178 -0.0650 0.4465 0.2122 18302TIP3 H211481 0.039 8.947 1.322 -2.8975 -2.1712 -0.5108 18303TIP3 OH211482 11.154 0.159 4.179 0.0065 -0.1209 0.2238 18303TIP3 H111483 11.241 0.175 4.143 0.0782 -0.3344 0.3013 18303TIP3 H211484 11.095 0.199 4.116 0.2390 1.9011 1.2005 18304TIP3 OH211485 2.849 9.650 1.753 0.2557 0.3623 0.1745 18304TIP3 H111486 2.888 9.691 1.675 -0.2989 0.0668 -0.2611 18304TIP3 H211487 2.905 9.574 1.770 0.3190 0.3674 -0.0030 18305TIP3 OH211488 1.746 11.026 8.505 0.4495 -0.5943 -0.2789 18305TIP3 H111489 1.721 10.996 8.417 2.8850 1.0512 -1.6476 18305TIP3 H211490 1.770 11.118 8.493 -0.0138 -0.0520 2.3310 18306TIP3 OH211491 8.505 9.266 11.685 0.1405 -0.2345 0.0922 18306TIP3 H111492 8.594 9.244 11.713 0.1193 1.3374 1.5760 18306TIP3 H211493 8.515 9.345 11.633 -0.2091 -1.2713 -1.6530 18307TIP3 OH211494 10.205 3.958 1.021 -0.4561 0.3285 0.1087 18307TIP3 H111495 10.264 4.022 0.982 0.0476 0.5383 1.1821 18307TIP3 H211496 10.225 3.876 0.976 -0.9511 0.8649 -1.1215 18308TIP3 OH211497 6.607 1.523 8.380 0.3057 -0.1517 0.2538 18308TIP3 H111498 6.702 1.536 8.390 0.1642 0.8014 0.4026 18308TIP3 H211499 6.597 1.428 8.378 1.0997 -0.3165 1.9635 18309TIP3 OH211500 10.333 10.715 8.818 -0.3107 0.0277 0.0437 18309TIP3 H111501 10.366 10.743 8.732 -0.8284 0.3382 -0.0577 18309TIP3 H211502 10.352 10.788 8.876 1.1926 -0.6805 0.4984 18310TIP3 OH211503 10.541 9.934 0.747 0.7143 -0.5316 -0.4914 18310TIP3 H111504 10.498 9.882 0.815 -0.2648 0.5393 -0.2602 18310TIP3 H211505 10.489 10.014 0.742 2.3103 0.5206 -0.6888 18311TIP3 OH211506 6.961 0.825 0.404 -0.2325 0.5077 -0.2730 18311TIP3 H111507 6.888 0.764 0.390 -0.3302 0.6085 -0.2105 18311TIP3 H211508 6.933 0.878 0.479 0.2103 0.0840 0.2023 18312TIP3 OH211509 1.771 1.883 11.083 -0.1808 -0.1513 -0.1700 18312TIP3 H111510 1.702 1.837 11.131 -0.1388 0.0227 0.0609 18312TIP3 H211511 1.823 1.925 11.151 0.8548 -1.2313 -0.2519 18313TIP3 OH211512 10.827 6.252 1.607 0.2364 0.5178 0.3992 18313TIP3 H111513 10.863 6.186 1.667 1.1594 0.8598 0.2476 18313TIP3 H211514 10.752 6.289 1.654 -0.2137 -0.5305 0.5428 18314TIP3 OH211515 2.631 6.719 2.047 -0.8724 0.3711 -0.8480 18314TIP3 H111516 2.558 6.692 2.103 -0.3257 -2.0484 -1.1918 18314TIP3 H211517 2.593 6.724 1.959 -1.7322 4.1780 -0.4274 18315TIP3 OH211518 6.056 10.002 2.822 0.2243 0.1936 -0.1403 18315TIP3 H111519 5.968 10.027 2.793 -0.5261 -2.3172 -0.3130 18315TIP3 H211520 6.060 10.032 2.913 -1.2962 -0.6701 0.2437 18316TIP3 OH211521 2.987 6.597 9.905 -0.0497 0.1256 0.5472 18316TIP3 H111522 3.014 6.596 9.997 0.8443 0.8596 0.3042 18316TIP3 H211523 2.929 6.521 9.896 0.5000 -0.4217 1.5198 18317TIP3 OH211524 7.936 11.081 9.049 0.3167 0.0022 -0.3416 18317TIP3 H111525 8.028 11.057 9.048 0.0941 -0.8952 -0.2394 18317TIP3 H211526 7.912 11.084 9.142 0.3999 0.8879 -0.3402 18318TIP3 OH211527 10.621 7.012 9.383 0.5352 -0.1877 -0.0867 18318TIP3 H111528 10.536 7.050 9.360 0.1314 -2.6873 -3.6429 18318TIP3 H211529 10.599 6.931 9.429 0.8617 -1.1441 -1.5340 18319TIP3 OH211530 4.645 4.221 1.848 0.4425 0.2832 -0.3759 18319TIP3 H111531 4.674 4.180 1.929 0.6946 -1.0222 -1.1067 18319TIP3 H211532 4.574 4.279 1.874 1.8029 1.4007 1.0552 18320TIP3 OH211533 2.776 6.684 10.417 0.4130 0.1551 -0.1870 18320TIP3 H111534 2.786 6.772 10.454 0.2906 0.3168 -0.5284 18320TIP3 H211535 2.846 6.633 10.458 1.8869 0.9606 -1.5745 18321TIP3 OH211536 4.559 3.234 1.239 -0.2882 0.4891 0.0899 18321TIP3 H111537 4.532 3.164 1.299 -0.1674 0.0779 -0.3285 18321TIP3 H211538 4.535 3.201 1.153 -1.3069 1.4663 -0.0180 18322TIP3 OH211539 3.176 7.107 0.442 0.3702 -0.3267 -0.5124 18322TIP3 H111540 3.091 7.148 0.433 -0.8630 -2.5932 -0.0918 18322TIP3 H211541 3.232 7.174 0.480 -1.4554 0.9392 0.0528 18323TIP3 OH211542 7.251 7.706 12.251 0.2729 -0.1327 -0.1748 18323TIP3 H111543 7.238 7.749 12.166 -0.5970 0.0284 0.0368 18323TIP3 H211544 7.342 7.727 12.274 0.6409 -0.4921 -1.2327 18324TIP3 OH211545 6.296 2.356 12.471 -0.2402 -0.3781 -0.4124 18324TIP3 H111546 6.260 2.280 12.425 -2.1693 0.5460 -0.5729 18324TIP3 H211547 6.360 2.320 12.532 -1.1175 -2.1289 -0.4574 18325TIP3 OH211548 10.835 6.275 8.861 0.0651 -0.2913 0.0626 18325TIP3 H111549 10.834 6.241 8.772 -1.7926 1.5276 -0.6630 18325TIP3 H211550 10.842 6.370 8.852 -0.8636 0.0002 1.7963 18326TIP3 OH211551 5.388 7.248 12.549 0.2730 -0.0529 -0.2762 18326TIP3 H111552 5.318 7.257 12.484 -0.6312 -0.5560 0.5956 18326TIP3 H211553 5.354 7.185 12.613 0.7803 1.0463 1.1456 18327TIP3 OH211554 10.063 3.221 10.073 1.1325 -0.1807 -0.1011 18327TIP3 H111555 10.093 3.308 10.047 -0.5514 0.3897 -0.2422 18327TIP3 H211556 10.094 3.162 10.004 1.7094 0.4121 -0.3496 18328TIP3 OH211557 0.133 2.366 12.008 0.2614 -0.3051 0.4371 18328TIP3 H111558 0.205 2.341 12.067 0.6203 -1.0618 -0.3073 18328TIP3 H211559 0.146 2.313 11.930 -0.4767 0.3597 -0.1568 18329TIP3 OH211560 6.608 6.938 2.726 0.0153 -0.0808 0.0986 18329TIP3 H111561 6.644 7.010 2.778 1.2851 -1.1032 0.6939 18329TIP3 H211562 6.518 6.927 2.759 -0.1122 1.0602 0.1573 18330TIP3 OH211563 5.469 6.607 8.696 0.0589 -0.0739 -0.4077 18330TIP3 H111564 5.469 6.637 8.604 -0.5809 0.5541 -0.2176 18330TIP3 H211565 5.416 6.528 8.695 -0.5635 0.3376 -0.4649 18331TIP3 OH211566 2.272 9.264 10.570 0.0355 0.3324 0.5088 18331TIP3 H111567 2.219 9.298 10.642 -0.5227 -2.2864 1.4649 18331TIP3 H211568 2.272 9.169 10.584 -0.5536 -0.3711 -3.2591 18332TIP3 OH211569 0.451 3.557 9.884 0.0130 0.2022 -0.5562 18332TIP3 H111570 0.536 3.597 9.866 -0.5948 1.5779 -0.5091 18332TIP3 H211571 0.392 3.597 9.821 -0.9153 0.4731 0.4607 18333TIP3 OH211572 0.891 8.607 1.818 -0.9170 -0.3485 0.3654 18333TIP3 H111573 0.971 8.659 1.809 -1.2534 0.5564 2.0667 18333TIP3 H211574 0.875 8.605 1.913 -2.2575 -1.5192 0.1405 18334TIP3 OH211575 10.728 8.310 12.271 -0.7432 -0.2120 0.3004 18334TIP3 H111576 10.661 8.377 12.256 -0.1397 -0.0853 -2.3975 18334TIP3 H211577 10.680 8.232 12.298 -1.7458 0.5040 0.6138 18335TIP3 OH211578 9.546 10.659 9.938 0.1171 0.1580 -0.7251 18335TIP3 H111579 9.477 10.628 9.879 0.7550 -1.4774 -0.6624 18335TIP3 H211580 9.524 10.621 10.023 2.9608 -3.6049 -1.4156 18336TIP3 OH211581 8.866 9.954 0.750 0.0295 0.6893 -0.2609 18336TIP3 H111582 8.927 9.888 0.718 -0.7855 -0.9021 1.2912 18336TIP3 H211583 8.796 9.956 0.685 0.8894 1.3065 -1.1880 18337TIP3 OH211584 10.373 6.764 4.379 -0.2449 0.7529 -0.5785 18337TIP3 H111585 10.452 6.756 4.433 -1.1445 3.6177 1.3911 18337TIP3 H211586 10.403 6.804 4.298 0.3611 2.2562 0.3331 18338TIP3 OH211587 9.769 3.289 12.996 0.9042 -0.4410 0.1169 18338TIP3 H111588 9.708 3.216 13.008 0.5303 0.0159 1.1618 18338TIP3 H211589 9.855 3.252 13.018 0.8102 -0.7296 0.0053 18339TIP3 OH211590 7.541 1.282 3.167 0.8567 0.0670 -0.3747 18339TIP3 H111591 7.571 1.283 3.076 2.3495 -1.9256 0.0396 18339TIP3 H211592 7.617 1.309 3.218 -0.1611 1.8391 0.3000 18340TIP3 OH211593 9.353 8.454 11.980 0.3763 -0.1182 -0.1588 18340TIP3 H111594 9.314 8.493 12.058 -0.2133 -1.5452 0.3010 18340TIP3 H211595 9.447 8.459 11.994 0.2990 0.5425 0.1624 18341TIP3 OH211596 6.450 8.843 3.651 -0.2201 0.0100 0.3933 18341TIP3 H111597 6.426 8.936 3.658 -1.4035 -0.1738 -0.7417 18341TIP3 H211598 6.480 8.833 3.560 0.6761 -0.5655 0.7353 18342TIP3 OH211599 9.342 5.867 12.067 0.3036 -0.3440 0.1804 18342TIP3 H111600 9.294 5.834 12.142 1.9686 0.8087 1.8251 18342TIP3 H211601 9.278 5.921 12.019 -0.1921 0.8765 2.1148 18343TIP3 OH211602 6.217 5.131 2.694 0.1607 0.0488 1.2735 18343TIP3 H111603 6.264 5.169 2.620 0.4739 -0.8548 0.9846 18343TIP3 H211604 6.135 5.099 2.656 0.6048 -1.0086 1.1530 18344TIP3 OH211605 11.518 9.365 4.864 0.6256 -0.0728 -0.1698 18344TIP3 H111606 11.432 9.401 4.888 0.5117 -0.8973 0.7303 18344TIP3 H211607 11.573 9.381 4.941 0.8186 -0.9975 -0.1079 18345TIP3 OH211608 3.495 2.458 1.003 -0.1259 0.5602 0.6006 18345TIP3 H111609 3.502 2.484 0.911 0.0308 -0.5080 0.3035 18345TIP3 H211610 3.434 2.384 1.002 1.7367 -1.0650 1.0103 18346TIP3 OH211611 10.648 0.546 10.322 0.3553 0.1492 -0.0923 18346TIP3 H111612 10.585 0.609 10.357 -1.4524 -2.3642 1.4988 18346TIP3 H211613 10.674 0.494 10.398 0.9052 -1.7230 -1.4920 18347TIP3 OH211614 0.346 6.364 10.428 0.3889 0.0468 -0.7889 18347TIP3 H111615 0.386 6.301 10.368 -1.3282 -1.3594 -0.5254 18347TIP3 H211616 0.259 6.329 10.446 0.1255 1.4601 0.9919 18348TIP3 OH211617 5.777 11.820 1.848 -0.1047 0.0266 0.4005 18348TIP3 H111618 5.803 11.746 1.794 -1.6767 -0.1044 -0.2446 18348TIP3 H211619 5.822 11.895 1.811 0.8802 -0.4750 0.5608 18349TIP3 OH211620 11.225 4.423 1.078 0.1147 -0.1082 0.1163 18349TIP3 H111621 11.212 4.427 1.173 -0.4956 -0.5594 0.0566 18349TIP3 H211622 11.217 4.330 1.056 -0.5993 0.0916 -0.4924 18350TIP3 OH211623 11.135 6.047 2.603 -1.1413 0.0143 0.3667 18350TIP3 H111624 11.177 6.044 2.517 -0.0902 -0.7072 0.8707 18350TIP3 H211625 11.103 5.959 2.618 -0.9805 0.0308 0.8600 18351TIP3 OH211626 7.999 6.619 0.064 0.2129 -0.2044 -0.1559 18351TIP3 H111627 7.985 6.557 -0.008 0.0260 1.0457 -1.2157 18351TIP3 H211628 8.053 6.688 0.027 2.0280 -0.6203 1.5241 18352TIP3 OH211629 6.116 11.284 10.790 0.3809 -0.9241 0.6234 18352TIP3 H111630 6.186 11.222 10.767 -0.3679 -1.6619 0.2590 18352TIP3 H211631 6.065 11.293 10.709 -0.5743 -1.2500 1.1769 18353TIP3 OH211632 9.451 1.850 10.555 0.2112 0.2813 -0.1897 18353TIP3 H111633 9.516 1.805 10.608 0.0822 -0.1826 -0.4169 18353TIP3 H211634 9.473 1.943 10.563 1.0460 0.1174 -0.4537 18354TIP3 OH211635 10.129 0.556 2.328 0.4692 0.1527 0.5162 18354TIP3 H111636 10.093 0.593 2.247 -0.0431 1.2610 1.2232 18354TIP3 H211637 10.059 0.500 2.361 0.9244 -0.8165 -0.1225 18355TIP3 OH211638 2.347 8.429 3.731 -0.2747 -0.2202 0.1239 18355TIP3 H111639 2.406 8.502 3.711 0.0171 -0.9593 -2.0320 18355TIP3 H211640 2.348 8.376 3.651 -1.5636 -1.8403 1.1353 18356TIP3 OH211641 5.564 8.367 10.242 0.4705 0.1500 -0.5277 18356TIP3 H111642 5.486 8.349 10.294 0.4528 -1.7604 -1.1375 18356TIP3 H211643 5.559 8.461 10.223 -0.4813 0.5313 1.3054 18357TIP3 OH211644 10.948 9.475 1.723 -0.0315 -0.0559 0.2781 18357TIP3 H111645 10.979 9.541 1.661 -1.0982 1.7430 1.5576 18357TIP3 H211646 10.978 9.506 1.809 -2.4431 0.0266 1.1814 18358TIP3 OH211647 6.834 0.205 9.216 -0.4796 -0.1983 0.0407 18358TIP3 H111648 6.804 0.132 9.162 1.1010 -0.7307 -0.1699 18358TIP3 H211649 6.762 0.221 9.277 -1.6247 -0.6693 -1.1334 18359TIP3 OH211650 1.007 2.631 3.243 -0.0949 -0.3137 -0.2002 18359TIP3 H111651 0.945 2.623 3.171 0.6532 3.0646 -1.3832 18359TIP3 H211652 0.958 2.601 3.321 -2.2329 -0.3265 -1.4753 18360TIP3 OH211653 3.130 7.452 3.107 -0.6147 0.2713 0.6477 18360TIP3 H111654 3.113 7.397 3.183 1.4868 -0.3952 0.7098 18360TIP3 H211655 3.112 7.396 3.031 0.4859 -0.1935 0.7075 18361TIP3 OH211656 6.432 0.586 11.551 -0.5276 -0.1402 -0.7734 18361TIP3 H111657 6.490 0.647 11.505 -0.0580 -0.2103 -0.2725 18361TIP3 H211658 6.448 0.601 11.644 -1.9255 0.4290 -0.5996 18362TIP3 OH211659 10.886 10.217 9.073 0.3265 0.1609 0.5975 18362TIP3 H111660 10.809 10.220 9.130 -0.0709 0.9280 0.0338 18362TIP3 H211661 10.873 10.139 9.020 0.8338 -0.7180 1.7142 18363TIP3 OH211662 8.316 3.512 0.913 -0.3241 -0.2105 0.4270 18363TIP3 H111663 8.392 3.550 0.870 -0.0406 -0.9629 0.2438 18363TIP3 H211664 8.352 3.448 0.974 -0.5898 2.1675 3.2853 18364TIP3 OH211665 5.199 11.469 10.162 0.3462 -0.1245 0.0983 18364TIP3 H111666 5.141 11.419 10.220 2.4491 -2.3465 0.4434 18364TIP3 H211667 5.171 11.445 10.074 -0.3330 0.1491 0.2351 18365TIP3 OH211668 7.067 7.431 11.332 0.1606 -0.2639 -0.1820 18365TIP3 H111669 7.158 7.405 11.344 -0.0522 -0.5303 0.9043 18365TIP3 H211670 7.017 7.353 11.356 -0.3971 0.2914 0.4708 18366TIP3 OH211671 4.858 7.805 11.559 -0.6843 -0.2203 0.1878 18366TIP3 H111672 4.804 7.882 11.540 -0.4081 0.2544 1.2688 18366TIP3 H211673 4.800 7.748 11.610 -0.1420 0.3638 1.4980 18367TIP3 OH211674 6.591 1.062 12.646 -0.2022 -0.1368 0.2484 18367TIP3 H111675 6.670 1.023 12.609 -0.7166 -1.2415 0.2785 18367TIP3 H211676 6.548 0.991 12.693 -0.6929 0.7004 1.1090 18368TIP3 OH211677 11.100 4.615 9.530 -0.1362 0.5557 0.3917 18368TIP3 H111678 11.150 4.561 9.469 -0.6308 -0.4708 0.8818 18368TIP3 H211679 11.165 4.674 9.568 0.6964 -0.6564 0.9165 18369TIP3 OH211680 3.193 9.705 0.384 0.3960 0.1238 -0.6163 18369TIP3 H111681 3.256 9.633 0.388 -0.1638 -0.4315 -1.2402 18369TIP3 H211682 3.197 9.747 0.469 2.2181 0.6480 -0.9298 18370TIP3 OH211683 8.332 9.320 10.975 -0.2650 -0.1773 -0.2975 18370TIP3 H111684 8.410 9.351 10.930 -0.1991 1.5170 0.9017 18370TIP3 H211685 8.350 9.335 11.068 -0.4144 -3.4967 0.4010 18371TIP3 OH211686 7.262 10.104 8.461 0.7059 -0.1714 0.6873 18371TIP3 H111687 7.211 10.049 8.401 -0.1225 0.8704 0.4144 18371TIP3 H211688 7.198 10.138 8.523 1.5187 -1.0316 2.0420 18372TIP3 OH211689 7.891 10.810 11.585 -0.5665 0.0984 0.5226 18372TIP3 H111690 7.897 10.844 11.496 -1.0202 1.9479 1.1536 18372TIP3 H211691 7.982 10.802 11.613 -0.4333 1.0419 0.4143 18373TIP3 OH211692 8.392 6.161 3.116 0.3681 0.6331 -0.5345 18373TIP3 H111693 8.383 6.211 3.198 -0.8991 -1.7738 0.9207 18373TIP3 H211694 8.458 6.208 3.066 0.4538 2.7764 1.4335 18374TIP3 OH211695 11.384 1.261 4.354 -0.0895 0.2926 -0.0613 18374TIP3 H111696 11.294 1.290 4.366 0.0656 0.6893 0.1829 18374TIP3 H211697 11.433 1.342 4.336 0.1956 0.0669 -0.3205 18375TIP3 OH211698 2.533 3.192 12.462 -0.4768 -0.5545 0.2797 18375TIP3 H111699 2.468 3.255 12.431 -3.3371 -2.5781 1.6923 18375TIP3 H211700 2.542 3.210 12.555 1.1461 -0.2562 0.0936 18376TIP3 OH211701 7.249 9.908 2.980 -0.1847 0.3605 0.0469 18376TIP3 H111702 7.342 9.919 3.000 0.0511 0.4936 -1.0745 18376TIP3 H211703 7.223 9.992 2.942 -0.5791 0.0670 -0.3342 18377TIP3 OH211704 2.900 10.491 8.180 0.2800 -0.7199 0.5511 18377TIP3 H111705 2.879 10.433 8.107 3.5984 -1.0159 -0.2887 18377TIP3 H211706 2.872 10.442 8.258 0.7923 -2.3896 -0.2767 18378TIP3 OH211707 11.088 6.016 3.562 0.6486 -0.1590 0.0768 18378TIP3 H111708 11.023 6.075 3.599 -0.3643 -0.4228 -1.2222 18378TIP3 H211709 11.172 6.054 3.586 0.0107 1.2608 0.1206 18379TIP3 OH211710 2.194 10.856 12.490 0.0679 -0.2671 0.3933 18379TIP3 H111711 2.127 10.917 12.461 0.9265 1.5969 2.1337 18379TIP3 H211712 2.222 10.811 12.410 -1.3731 0.8098 -0.7577 18380TIP3 OH211713 10.999 5.173 8.553 -0.6187 0.0237 0.5037 18380TIP3 H111714 11.065 5.221 8.503 -0.8143 1.6533 1.7364 18380TIP3 H211715 11.037 5.086 8.564 1.1250 0.7526 0.7305 18381TIP3 OH211716 11.038 10.570 2.065 -0.1626 -0.0855 0.7188 18381TIP3 H111717 11.059 10.481 2.037 3.3025 0.6100 0.6546 18381TIP3 H211718 11.087 10.582 2.146 1.0086 2.2785 -0.2191 18382TIP3 OH211719 11.306 9.302 2.228 -0.2694 0.2429 -0.0912 18382TIP3 H111720 11.250 9.305 2.151 0.0061 1.0780 -0.2707 18382TIP3 H211721 11.368 9.374 2.215 -0.1632 0.3366 0.8667 18383TIP3 OH211722 9.335 3.534 11.070 0.2324 -0.3260 0.6172 18383TIP3 H111723 9.300 3.455 11.029 -1.2779 -0.1731 1.5441 18383TIP3 H211724 9.428 3.514 11.085 -0.0882 -1.8722 0.7098 18384TIP3 OH211725 7.278 7.273 11.335 0.0277 0.1163 -0.5288 18384TIP3 H111726 7.230 7.199 11.298 0.1745 -0.1936 -0.0980 18384TIP3 H211727 7.370 7.252 11.321 0.0994 -0.1741 0.3274 18385TIP3 OH211728 8.125 4.132 0.654 -0.7802 -0.1819 -0.0229 18385TIP3 H111729 8.189 4.106 0.588 -1.5342 0.1349 -0.9168 18385TIP3 H211730 8.069 4.056 0.665 -0.7614 -0.1752 0.1255 18386TIP3 OH211731 1.156 9.728 11.244 0.4800 -0.4514 0.0552 18386TIP3 H111732 1.112 9.714 11.160 -1.6626 1.2305 0.7942 18386TIP3 H211733 1.125 9.815 11.272 2.2019 -0.3907 1.9477 18387TIP3 OH211734 8.718 -0.035 0.468 0.4990 0.6182 -0.1284 18387TIP3 H111735 8.646 0.015 0.507 0.5487 -0.1601 1.0363 18387TIP3 H211736 8.782 0.031 0.443 -0.2429 1.2607 -0.3836 18388TIP3 OH211737 9.449 4.022 3.505 -0.1752 0.2765 -0.2577 18388TIP3 H111738 9.503 3.961 3.455 -0.7435 0.2539 -0.8566 18388TIP3 H211739 9.391 3.967 3.556 0.0988 0.3061 0.0912 18389TIP3 OH211740 6.744 8.113 12.907 -0.4987 -0.2136 0.1040 18389TIP3 H111741 6.716 8.124 12.816 -0.1896 -0.0175 0.0312 18389TIP3 H211742 6.777 8.199 12.932 -0.7636 -0.2169 0.4639 18390TIP3 OH211743 4.211 11.000 4.046 0.4101 -0.2712 -0.1247 18390TIP3 H111744 4.175 10.923 4.091 0.8119 -1.0629 -1.1211 18390TIP3 H211745 4.134 11.045 4.011 -0.0198 0.9849 2.2432 18391TIP3 OH211746 6.479 10.648 12.963 0.0615 -0.2126 0.3334 18391TIP3 H111747 6.449 10.705 12.892 -0.3982 0.4482 1.0403 18391TIP3 H211748 6.551 10.697 13.004 -0.4298 -0.0634 1.0354 18392TIP3 OH211749 3.505 4.498 9.066 -0.4402 -0.1068 0.5219 18392TIP3 H111750 3.457 4.417 9.053 -2.0809 0.6498 1.4861 18392TIP3 H211751 3.438 4.566 9.064 0.8711 1.2236 -0.1121 18393TIP3 OH211752 6.200 2.921 10.044 0.3278 0.2487 0.2342 18393TIP3 H111753 6.198 3.017 10.051 1.0492 0.1546 2.8450 18393TIP3 H211754 6.290 2.900 10.023 -0.0998 0.1412 -1.6510 18394TIP3 OH211755 0.631 8.876 1.954 -0.8078 -0.0774 0.0622 18394TIP3 H111756 0.708 8.819 1.946 -1.9514 -1.5240 -1.0394 18394TIP3 H211757 0.562 8.818 1.988 -1.7779 0.8597 -0.2725 18395TIP3 OH211758 1.630 0.051 10.126 0.3607 0.2682 -0.0160 18395TIP3 H111759 1.642 0.046 10.031 -0.7049 1.5810 -0.2447 18395TIP3 H211760 1.539 0.079 10.137 -0.1552 -1.7319 1.4510 18396TIP3 OH211761 0.919 9.648 12.912 0.1520 0.2218 -0.0478 18396TIP3 H111762 0.938 9.570 12.858 -0.3652 0.4834 -0.6204 18396TIP3 H211763 0.994 9.706 12.895 -0.1677 0.4423 -0.7644 18397TIP3 OH211764 11.481 3.536 8.612 -0.3799 0.3259 0.4818 18397TIP3 H111765 11.507 3.625 8.588 -1.0560 0.7261 1.1491 18397TIP3 H211766 11.550 3.480 8.578 -0.8109 0.9274 -1.5315 18398TIP3 OH211767 10.364 6.822 9.261 0.2023 -0.2022 -0.2166 18398TIP3 H111768 10.417 6.887 9.215 1.3781 0.3899 1.8380 18398TIP3 H211769 10.384 6.739 9.217 1.8274 0.2331 -0.3881 18399TIP3 OH211770 7.396 11.878 1.818 -0.0361 0.0742 -0.0137 18399TIP3 H111771 7.458 11.902 1.748 -1.4971 0.5100 -1.2048 18399TIP3 H211772 7.311 11.873 1.774 -0.9898 0.2459 1.7308 18400TIP3 OH211773 1.198 7.712 8.531 0.4205 0.0343 0.0305 18400TIP3 H111774 1.248 7.718 8.450 2.3310 0.7789 1.1857 18400TIP3 H211775 1.111 7.685 8.504 1.7502 -2.7289 -2.0145 18401TIP3 OH211776 2.446 0.501 9.094 -0.1013 -0.1244 -0.2251 18401TIP3 H111777 2.403 0.442 9.032 1.3401 0.5339 -1.9331 18401TIP3 H211778 2.480 0.573 9.040 0.3505 1.0030 1.4661 18402TIP3 OH211779 3.512 6.333 1.667 0.0638 -0.0529 -0.2971 18402TIP3 H111780 3.430 6.353 1.622 -1.7974 -1.9612 1.9739 18402TIP3 H211781 3.532 6.413 1.716 -1.0284 0.1020 -0.0791 18403TIP3 OH211782 1.165 11.460 9.684 -0.2754 -0.4323 0.2910 18403TIP3 H111783 1.173 11.542 9.732 1.3187 -0.6383 0.4101 18403TIP3 H211784 1.255 11.434 9.664 -0.8269 -0.5882 -2.3979 18404TIP3 OH211785 6.102 9.339 9.374 -0.0245 0.3707 0.2937 18404TIP3 H111786 6.145 9.293 9.302 -1.0823 2.4891 -1.8201 18404TIP3 H211787 6.019 9.292 9.387 0.9426 -1.1247 1.4798 18405TIP3 OH211788 2.302 1.092 3.377 0.0152 0.0165 -0.2907 18405TIP3 H111789 2.296 1.125 3.287 0.0791 0.2555 -0.2087 18405TIP3 H211790 2.314 1.170 3.430 1.4139 -0.2201 -0.2079 18406TIP3 OH211791 3.063 0.484 9.119 0.2533 -0.5257 -0.3018 18406TIP3 H111792 3.045 0.566 9.163 1.8688 -0.3432 0.0815 18406TIP3 H211793 3.064 0.418 9.188 1.5397 -0.4333 -0.2006 18407TIP3 OH211794 6.496 4.407 12.019 -0.0286 0.5418 -0.6678 18407TIP3 H111795 6.589 4.426 12.004 -0.3753 2.0218 -1.1113 18407TIP3 H211796 6.483 4.320 11.980 1.0111 0.6372 -1.2723 18408TIP3 OH211797 8.682 6.567 2.726 0.0090 -0.3485 -0.0696 18408TIP3 H111798 8.686 6.663 2.725 1.7209 -0.3783 -1.8522 18408TIP3 H211799 8.623 6.546 2.654 -1.2808 -0.6565 1.0408 18409TIP3 OH211800 3.580 6.211 3.728 -0.6590 -0.2381 -0.6031 18409TIP3 H111801 3.580 6.188 3.821 0.5973 -0.7204 -0.6977 18409TIP3 H211802 3.665 6.181 3.696 -0.7919 0.5389 -1.7586 18410TIP3 OH211803 5.764 9.035 12.342 0.2203 0.0489 -0.4679 18410TIP3 H111804 5.803 9.050 12.428 -0.5078 -2.2779 0.3432 18410TIP3 H211805 5.671 9.055 12.355 -0.1656 -1.7072 -0.2385 18411TIP3 OH211806 6.497 7.328 10.585 0.1175 -0.4561 -0.3492 18411TIP3 H111807 6.570 7.266 10.581 0.1174 -0.5203 0.4109 18411TIP3 H211808 6.421 7.274 10.606 0.4614 -0.0067 2.4505 18412TIP3 OH211809 8.895 11.425 9.400 0.3466 -1.2072 0.1857 18412TIP3 H111810 8.927 11.503 9.445 0.5587 -1.3358 0.2575 18412TIP3 H211811 8.922 11.352 9.455 -1.9828 -1.2199 1.3916 18413TIP3 OH211812 -0.008 0.837 2.739 0.3310 0.2349 -0.0887 18413TIP3 H111813 -0.027 0.829 2.832 -2.4199 0.4486 -0.5247 18413TIP3 H211814 0.080 0.874 2.735 0.3177 0.7245 2.4275 18414TIP3 OH211815 1.732 10.220 10.857 -0.1114 0.5893 0.0230 18414TIP3 H111816 1.685 10.195 10.937 -1.5826 0.0546 -0.9550 18414TIP3 H211817 1.703 10.156 10.791 -0.9988 2.5069 -1.5908 18415TIP3 OH211818 6.372 7.861 5.126 0.0633 0.3644 0.5092 18415TIP3 H111819 6.394 7.934 5.068 0.3846 -0.2608 -0.1745 18415TIP3 H211820 6.361 7.901 5.212 1.7966 1.0125 0.4645 18416TIP3 OH211821 5.997 1.362 12.496 0.2661 -0.2949 0.2790 18416TIP3 H111822 6.024 1.451 12.519 0.6809 -0.2959 -0.1926 18416TIP3 H211823 6.078 1.314 12.485 0.0376 -1.0676 1.7398 18417TIP3 OH211824 0.628 10.663 12.626 -0.4038 0.6595 -0.1235 18417TIP3 H111825 0.575 10.742 12.634 -2.2263 -0.4276 -0.9202 18417TIP3 H211826 0.581 10.597 12.678 1.5150 0.2574 1.2304 18418TIP3 OH211827 8.115 11.555 4.514 -0.4470 0.5655 -0.8581 18418TIP3 H111828 8.195 11.536 4.563 -1.4754 1.1680 1.1531 18418TIP3 H211829 8.067 11.472 4.514 -0.4796 0.5837 -0.7653 18419TIP3 OH211830 7.294 1.576 8.900 -0.1335 0.0064 -0.0306 18419TIP3 H111831 7.239 1.573 8.979 -0.6465 0.0840 -0.3781 18419TIP3 H211832 7.231 1.570 8.828 0.2595 0.8860 -0.4555 18420TIP3 OH211833 0.407 11.615 4.651 0.8833 0.3208 0.1181 18420TIP3 H111834 0.315 11.588 4.655 1.1598 -0.7341 -0.4586 18420TIP3 H211835 0.450 11.566 4.721 1.0358 0.7409 0.3245 18421TIP3 OH211836 6.347 1.624 2.316 -0.6069 0.0368 -0.4425 18421TIP3 H111837 6.369 1.696 2.257 -2.7163 0.1171 -1.2159 18421TIP3 H211838 6.272 1.581 2.275 0.0696 -2.1111 0.4296 18422TIP3 OH211839 10.322 10.128 3.215 0.7447 0.3245 0.0460 18422TIP3 H111840 10.259 10.179 3.267 -0.5319 1.8759 -2.7757 18422TIP3 H211841 10.268 10.061 3.172 1.7866 -0.9909 0.7042 18423TIP3 OH211842 8.380 1.468 7.853 -0.3199 0.3400 -0.4528 18423TIP3 H111843 8.315 1.536 7.868 -2.7189 -2.0857 1.0671 18423TIP3 H211844 8.456 1.495 7.905 -0.4019 2.7476 -1.4873 18424TIP3 OH211845 3.165 9.789 12.837 0.3719 0.0633 0.0026 18424TIP3 H111846 3.184 9.836 12.756 -0.4309 0.6950 0.1733 18424TIP3 H211847 3.238 9.810 12.895 0.3100 0.6262 -0.1219 18425TIP3 OH211848 9.443 6.478 2.555 -0.5295 0.0809 0.0807 18425TIP3 H111849 9.351 6.481 2.580 -1.3220 1.3202 -2.6160 18425TIP3 H211850 9.478 6.563 2.582 -0.5322 0.1427 -0.1092 18426TIP3 OH211851 2.899 0.797 3.466 0.1728 0.4494 0.0068 18426TIP3 H111852 2.987 0.835 3.458 0.3142 -0.1282 -1.3575 18426TIP3 H211853 2.841 0.873 3.469 0.7283 0.8694 1.6398 18427TIP3 OH211854 5.780 1.448 10.328 0.6772 -0.2002 -0.1252 18427TIP3 H111855 5.800 1.537 10.300 1.0713 -0.4633 -0.7176 18427TIP3 H211856 5.847 1.428 10.393 -0.8521 0.7791 1.8470 18428TIP3 OH211857 3.124 1.741 8.702 0.0867 0.4051 0.2495 18428TIP3 H111858 3.139 1.827 8.662 -2.8828 1.1465 0.4968 18428TIP3 H211859 3.200 1.689 8.677 0.3875 2.0946 -2.7756 18429TIP3 OH211860 1.041 7.169 3.858 -0.0692 0.7207 0.3203 18429TIP3 H111861 0.984 7.170 3.781 0.0262 -0.4902 0.2226 18429TIP3 H211862 1.093 7.090 3.849 -0.7896 -0.0137 2.1509 18430TIP3 OH211863 1.395 11.376 11.216 0.1535 0.5194 0.0228 18430TIP3 H111864 1.347 11.451 11.181 -0.2581 0.3060 0.1309 18430TIP3 H211865 1.486 11.390 11.188 0.0305 0.9278 -0.1682 18431TIP3 OH211866 2.874 5.810 0.441 -0.1340 -0.1405 -1.0783 18431TIP3 H111867 2.845 5.719 0.438 0.1779 -0.3370 0.7106 18431TIP3 H211868 2.900 5.824 0.532 1.4096 1.2463 -1.6740 18432TIP3 OH211869 3.047 11.508 4.513 -0.0836 0.0063 -0.8514 18432TIP3 H111870 2.984 11.573 4.543 0.6335 -0.7714 2.7083 18432TIP3 H211871 3.132 11.550 4.524 0.4195 -1.5606 1.9168 18433TIP3 OH211872 5.552 3.932 4.179 -0.0984 0.2760 0.2024 18433TIP3 H111873 5.520 4.017 4.207 -1.3358 0.0114 -0.3642 18433TIP3 H211874 5.509 3.870 4.238 -0.4248 -0.0640 -0.3843 18434TIP3 OH211875 8.339 0.867 4.756 0.4430 -0.0706 -0.7194 18434TIP3 H111876 8.378 0.849 4.842 2.0715 0.1776 -1.3794 18434TIP3 H211877 8.322 0.961 4.757 -0.2967 -0.2007 -0.3819 18435TIP3 OH211878 3.273 2.755 10.749 -0.1661 0.4680 -0.1417 18435TIP3 H111879 3.316 2.711 10.822 -0.6115 0.2848 0.0142 18435TIP3 H211880 3.344 2.798 10.701 0.4771 -1.5469 -1.1013 18436TIP3 OH211881 3.907 6.212 1.036 0.4076 0.0040 -0.0343 18436TIP3 H111882 3.909 6.245 0.946 0.4157 0.7046 0.2186 18436TIP3 H211883 3.840 6.144 1.035 -0.3006 0.6981 -0.3412 18437TIP3 OH211884 5.939 1.283 10.531 -0.1387 0.2883 -0.1598 18437TIP3 H111885 5.943 1.367 10.578 1.5038 -0.0336 0.3452 18437TIP3 H211886 5.885 1.227 10.586 0.0566 0.5475 0.2969 18438TIP3 OH211887 11.830 7.551 1.281 -0.5236 -0.2695 -0.1861 18438TIP3 H111888 11.845 7.527 1.373 0.2821 1.9768 0.3446 18438TIP3 H211889 11.896 7.503 1.232 0.9196 0.6545 0.7788 18439TIP3 OH211890 8.885 5.222 12.049 0.5520 0.1384 0.3012 18439TIP3 H111891 8.882 5.297 11.990 0.3670 -0.3754 -0.3466 18439TIP3 H211892 8.944 5.160 12.006 -1.0586 -1.0411 -0.3084 18440TIP3 OH211893 1.981 4.430 10.573 -0.2754 0.3081 -0.2174 18440TIP3 H111894 2.071 4.400 10.579 -0.5685 -0.2500 3.1624 18440TIP3 H211895 1.929 4.350 10.586 -1.1744 1.0574 0.9568 18441TIP3 OH211896 4.565 1.546 2.369 -0.1018 0.1344 -0.2754 18441TIP3 H111897 4.515 1.480 2.320 1.6424 -0.8956 -0.7461 18441TIP3 H211898 4.616 1.592 2.303 0.1984 0.6257 0.2890 18442TIP3 OH211899 4.235 10.423 1.356 -0.0232 -0.1367 0.1349 18442TIP3 H111900 4.209 10.401 1.267 -0.2750 -0.9725 0.4107 18442TIP3 H211901 4.159 10.467 1.393 -0.8574 -1.9616 0.7127 18443TIP3 OH211902 2.019 7.579 0.657 -0.5782 -0.3324 0.0194 18443TIP3 H111903 2.086 7.516 0.632 0.3923 0.6584 0.0680 18443TIP3 H211904 1.944 7.525 0.684 -0.0049 -1.4442 -0.5567 18444TIP3 OH211905 11.657 7.219 10.234 0.5058 -0.1293 0.5607 18444TIP3 H111906 11.730 7.177 10.186 1.1698 0.8320 0.7072 18444TIP3 H211907 11.670 7.192 10.325 -1.5407 -3.1024 0.1379 18445TIP3 OH211908 6.127 6.194 4.386 0.6707 -0.1976 -0.2798 18445TIP3 H111909 6.216 6.206 4.420 1.4967 -1.9941 -1.6868 18445TIP3 H211910 6.130 6.231 4.298 1.2397 -3.7224 -1.8885 18446TIP3 OH211911 3.649 9.449 9.706 -0.6575 -0.3859 0.1392 18446TIP3 H111912 3.706 9.386 9.661 -0.9905 -0.1847 -0.5870 18446TIP3 H211913 3.569 9.401 9.724 -0.6443 -0.3755 0.2248 18447TIP3 OH211914 8.667 6.390 3.969 -0.3635 -0.0136 -0.4240 18447TIP3 H111915 8.638 6.351 3.887 -1.2840 0.6372 -0.4190 18447TIP3 H211916 8.645 6.324 4.036 -0.6371 -0.0662 -0.5666 18448TIP3 OH211917 5.631 4.646 3.165 0.3396 -0.4364 0.3427 18448TIP3 H111918 5.666 4.706 3.100 1.6880 0.2503 1.6256 18448TIP3 H211919 5.693 4.652 3.238 -1.1738 -1.0678 1.7371 18449TIP3 OH211920 7.475 6.083 4.085 0.4905 1.0577 -0.0248 18449TIP3 H111921 7.452 6.123 4.001 0.4861 1.5241 0.2002 18449TIP3 H211922 7.397 6.095 4.139 -0.2635 -0.9625 -0.5560 18450TIP3 OH211923 3.553 8.177 7.778 0.0835 0.0990 -0.0491 18450TIP3 H111924 3.580 8.124 7.704 0.3976 1.6286 -1.0779 18450TIP3 H211925 3.606 8.145 7.851 1.0029 -0.3280 -0.8808 18451TIP3 OH211926 4.289 7.797 8.545 0.1774 -0.2599 -0.0977 18451TIP3 H111927 4.268 7.711 8.509 -0.1818 -0.2251 0.0285 18451TIP3 H211928 4.376 7.786 8.584 1.0329 -0.0354 -1.8515 18452TIP3 OH211929 0.015 7.227 8.666 0.3580 0.0012 0.0898 18452TIP3 H111930 0.079 7.217 8.596 2.8094 2.0254 1.8555 18452TIP3 H211931 -0.037 7.303 8.641 0.4924 0.0472 -0.0497 18453TIP3 OH211932 8.034 2.479 3.965 0.4293 0.5765 0.3021 18453TIP3 H111933 8.028 2.559 4.018 -1.1123 -0.5399 1.9053 18453TIP3 H211934 8.030 2.408 4.028 0.0861 -0.8097 -1.2212 18454TIP3 OH211935 6.500 1.291 1.668 -0.4389 0.8325 -0.2664 18454TIP3 H111936 6.535 1.256 1.750 -1.8023 1.2154 0.5060 18454TIP3 H211937 6.405 1.285 1.677 -0.6416 1.8541 -1.3871 18455TIP3 OH211938 3.991 9.613 4.473 0.1122 0.5539 0.4825 18455TIP3 H111939 3.971 9.634 4.565 1.2446 0.2221 0.8220 18455TIP3 H211940 3.973 9.520 4.465 -1.6329 0.9101 -0.1130 18456TIP3 OH211941 10.188 2.440 11.170 -0.5880 -0.0593 -0.9505 18456TIP3 H111942 10.218 2.351 11.190 0.3378 0.3125 -0.6134 18456TIP3 H211943 10.094 2.438 11.186 -0.8132 -1.3236 -2.1902 18457TIP3 OH211944 6.954 3.711 8.438 0.4036 0.2415 0.4529 18457TIP3 H111945 6.930 3.663 8.359 -0.4367 0.4622 0.5661 18457TIP3 H211946 7.049 3.698 8.446 0.6901 1.1299 -1.2011 18458TIP3 OH211947 4.927 10.004 10.545 0.1633 -0.1445 -0.4622 18458TIP3 H111948 4.960 10.084 10.503 1.4093 -0.2596 0.2611 18458TIP3 H211949 4.832 10.009 10.534 0.3947 0.0149 -2.9328 18459TIP3 OH211950 4.988 1.363 9.400 0.4170 0.4135 -1.0267 18459TIP3 H111951 4.923 1.326 9.461 1.5005 -0.6949 -0.5097 18459TIP3 H211952 5.045 1.416 9.456 -0.7815 2.4734 -1.6788 18460TIP3 OH211953 7.638 5.852 1.773 0.0504 0.1251 0.4066 18460TIP3 H111954 7.575 5.805 1.719 1.2316 -0.1849 -0.7681 18460TIP3 H211955 7.626 5.816 1.861 -1.4807 0.1849 0.2402 18461TIP3 OH211956 0.483 8.686 2.079 0.5253 0.2897 -0.1997 18461TIP3 H111957 0.423 8.650 2.144 -0.9361 -0.3061 -1.8021 18461TIP3 H211958 0.564 8.636 2.090 0.4080 0.3843 1.2889 18462TIP3 OH211959 5.828 4.743 12.760 -0.0162 0.1690 0.0770 18462TIP3 H111960 5.757 4.769 12.818 1.6581 0.5106 2.1146 18462TIP3 H211961 5.800 4.660 12.722 -2.7320 1.7097 -1.5727 18463TIP3 OH211962 4.282 7.171 11.881 0.0287 -0.0913 -0.4962 18463TIP3 H111963 4.331 7.095 11.851 2.2475 1.7228 -1.8276 18463TIP3 H211964 4.249 7.212 11.801 0.5344 1.3598 -0.0006 18464TIP3 OH211965 6.396 10.233 12.544 -0.0225 0.6637 -0.3247 18464TIP3 H111966 6.364 10.196 12.626 -1.0106 -3.2706 -2.2424 18464TIP3 H211967 6.484 10.265 12.564 -0.4968 0.4963 2.3768 18465TIP3 OH211968 9.161 3.162 3.237 0.3170 -0.3405 0.2842 18465TIP3 H111969 9.101 3.096 3.202 -1.0960 0.2611 1.4794 18465TIP3 H211970 9.229 3.171 3.169 -0.4187 -1.7285 -0.6763 18466TIP3 OH211971 9.257 9.500 1.799 0.3813 0.0561 -0.2205 18466TIP3 H111972 9.293 9.490 1.887 -0.6962 -0.5759 0.1638 18466TIP3 H211973 9.246 9.594 1.787 -2.0960 0.0740 1.4555 18467TIP3 OH211974 0.722 11.205 3.049 -0.0644 0.7507 0.4247 18467TIP3 H111975 0.714 11.130 3.107 -1.0547 1.2073 0.9002 18467TIP3 H211976 0.665 11.272 3.088 2.6302 2.6512 1.4080 18468TIP3 OH211977 9.189 8.517 12.196 -0.2987 -0.2318 -0.5305 18468TIP3 H111978 9.170 8.606 12.226 -1.3119 -0.7437 0.4015 18468TIP3 H211979 9.117 8.463 12.230 0.6184 -1.5189 -0.5294 18469TIP3 OH211980 1.116 2.524 8.224 -0.0303 0.3656 -0.5191 18469TIP3 H111981 1.060 2.454 8.189 1.4619 -1.2699 0.1800 18469TIP3 H211982 1.197 2.479 8.248 0.8446 2.3018 0.3328 18470TIP3 OH211983 6.655 1.080 3.739 -0.4195 0.4114 0.6682 18470TIP3 H111984 6.607 1.071 3.822 0.4416 -0.7243 1.0649 18470TIP3 H211985 6.656 0.992 3.702 -1.2403 0.9916 -0.8489 18471TIP3 OH211986 8.964 8.054 10.174 0.2111 -0.0433 -0.2865 18471TIP3 H111987 8.895 8.101 10.127 -0.1751 0.2749 0.5679 18471TIP3 H211988 9.038 8.053 10.114 0.2453 1.7026 -0.3092 18472TIP3 OH211989 8.132 4.423 9.832 -0.4719 0.0831 0.5419 18472TIP3 H111990 8.138 4.425 9.736 -2.6457 -1.6185 0.2777 18472TIP3 H211991 8.193 4.355 9.858 -2.2574 -1.8564 -0.0301 18473TIP3 OH211992 2.170 8.084 9.738 -1.0717 -0.2970 -0.4903 18473TIP3 H111993 2.260 8.109 9.717 -1.6460 1.5268 -1.0414 18473TIP3 H211994 2.178 8.005 9.791 0.7757 -1.1043 -1.8501 18474TIP3 OH211995 7.643 4.888 12.811 -0.4807 -0.1370 0.3237 18474TIP3 H111996 7.667 4.840 12.732 -0.8009 -3.1705 1.9241 18474TIP3 H211997 7.727 4.907 12.854 -0.4094 -1.7434 0.9703 18475TIP3 OH211998 2.838 0.082 4.223 0.4775 0.0022 -0.3024 18475TIP3 H111999 2.747 0.091 4.249 0.8760 1.2636 0.7170 18475TIP3 H212000 2.857 -0.012 4.233 -0.0180 0.0921 1.8784 18476TIP3 OH212001 9.884 0.226 9.896 0.4706 -0.6805 0.1007 18476TIP3 H112002 9.969 0.221 9.939 1.0825 -0.9349 -1.0904 18476TIP3 H212003 9.900 0.191 9.808 -0.3814 1.1150 -0.8201 18477TIP3 OH212004 10.394 0.918 9.675 -0.3902 0.2516 -0.2096 18477TIP3 H112005 10.441 0.973 9.612 -0.4373 0.3599 -0.1511 18477TIP3 H212006 10.348 0.854 9.623 -1.8356 1.4006 -0.4064 18478TIP3 OH212007 5.984 2.573 1.953 -0.1358 0.2291 -0.1531 18478TIP3 H112008 6.011 2.485 1.981 -0.8475 -0.0138 -0.2125 18478TIP3 H212009 5.904 2.591 2.002 0.9566 1.5991 1.1993 18479TIP3 OH212010 5.457 10.753 12.797 -0.1525 0.2972 0.0140 18479TIP3 H112011 5.547 10.752 12.829 -0.3516 -1.6822 0.6593 18479TIP3 H212012 5.465 10.732 12.704 0.0520 -0.3915 0.1771 18480TIP3 OH212013 10.690 7.715 12.780 0.3001 -0.0582 0.0055 18480TIP3 H112014 10.675 7.704 12.686 -1.1457 -0.7484 0.2905 18480TIP3 H212015 10.603 7.731 12.816 0.8051 -0.0689 1.2650 18481TIP3 OH212016 1.996 5.095 9.805 0.2778 -0.4796 -0.0976 18481TIP3 H112017 2.060 5.031 9.774 2.0080 1.6697 -1.2423 18481TIP3 H212018 1.947 5.120 9.727 -0.8067 -0.8021 0.4563 18482TIP3 OH212019 4.762 3.487 12.976 -0.0066 -0.1815 -0.1468 18482TIP3 H112020 4.799 3.570 13.007 -1.8144 0.1747 1.2242 18482TIP3 H212021 4.754 3.497 12.881 0.4640 0.9249 -0.0756 18483TIP3 OH212022 11.100 3.199 2.545 -0.9946 0.7752 -0.2998 18483TIP3 H112023 11.192 3.179 2.528 -1.3850 -1.0921 -0.3921 18483TIP3 H212024 11.094 3.200 2.641 -1.1265 -0.4188 -0.2867 18484TIP3 OH212025 11.782 1.633 4.600 0.0511 -0.5673 -0.3671 18484TIP3 H112026 11.795 1.667 4.688 -0.1506 0.0827 -0.5747 18484TIP3 H212027 11.755 1.543 4.612 0.0598 -0.4930 0.2346 18485TIP3 OH212028 3.973 1.823 12.309 -0.2210 -0.8044 0.2724 18485TIP3 H112029 3.903 1.881 12.281 -1.1671 -1.9389 0.2228 18485TIP3 H212030 4.051 1.879 12.313 -0.7493 0.0929 -1.3647 18486TIP3 OH212031 1.357 8.951 1.189 -0.2992 0.0562 -0.2974 18486TIP3 H112032 1.372 8.890 1.116 -0.9007 -0.2652 -0.1622 18486TIP3 H212033 1.428 9.015 1.182 -0.8391 0.5216 -1.6702 18487TIP3 OH212034 9.051 2.265 3.493 0.4749 -0.2573 -0.0067 18487TIP3 H112035 9.107 2.342 3.491 -0.2429 0.3291 1.3224 18487TIP3 H212036 8.964 2.298 3.472 0.7014 -1.3206 -3.1599 18488TIP3 OH212037 3.194 4.817 1.816 0.5423 0.2079 -0.5902 18488TIP3 H112038 3.181 4.775 1.731 -1.5124 0.8399 -0.6624 18488TIP3 H212039 3.281 4.855 1.812 1.1442 -1.2179 -1.7580 18489TIP3 OH212040 2.744 0.574 10.401 -0.2963 -0.1958 0.1624 18489TIP3 H112041 2.778 0.487 10.379 -0.7629 -0.5207 0.7119 18489TIP3 H212042 2.765 0.627 10.325 1.6681 -0.3210 0.5519 18490TIP3 OH212043 8.678 4.262 3.177 -0.4245 0.8386 -0.3802 18490TIP3 H112044 8.650 4.170 3.176 -0.7836 0.9477 0.0527 18490TIP3 H212045 8.757 4.262 3.232 -1.1312 1.0006 0.6439 18491TIP3 OH212046 7.648 10.107 10.119 -0.5112 -0.2354 0.4239 18491TIP3 H112047 7.601 10.029 10.090 -0.1366 -0.5391 0.6268 18491TIP3 H212048 7.661 10.158 10.039 -0.2957 -0.6292 0.2040 18492TIP3 OH212049 7.749 6.162 10.276 -0.6167 0.1307 -0.7404 18492TIP3 H112050 7.784 6.156 10.365 -1.9529 -2.2874 -0.2772 18492TIP3 H212051 7.825 6.148 10.219 -0.3689 -3.2970 0.2043 18493TIP3 OH212052 11.840 5.142 0.201 -0.0511 0.3627 -0.2004 18493TIP3 H112053 11.924 5.171 0.236 -0.9244 1.6244 0.9381 18493TIP3 H212054 11.794 5.223 0.178 -1.7609 -0.1484 1.1439 18494TIP3 OH212055 7.609 11.853 2.613 0.4418 0.0886 0.1198 18494TIP3 H112056 7.691 11.894 2.585 -0.0845 0.5322 -0.8606 18494TIP3 H212057 7.578 11.808 2.534 -0.5707 0.4739 0.2830 18495TIP3 OH212058 3.096 3.833 2.323 -0.5513 0.3310 -0.2028 18495TIP3 H112059 3.138 3.896 2.264 2.1714 -0.6587 0.4945 18495TIP3 H212060 3.119 3.748 2.286 -2.5122 -0.2876 -0.0582 18496TIP3 OH212061 1.325 11.683 1.055 0.1950 -0.6463 0.4561 18496TIP3 H112062 1.249 11.662 1.110 -0.3532 -1.5216 -0.5930 18496TIP3 H212063 1.386 11.610 1.069 0.8156 -0.0072 1.1990 18497TIP3 OH212064 0.363 0.952 10.113 0.1698 0.2889 -0.0093 18497TIP3 H112065 0.385 0.884 10.049 -0.8413 0.2478 -0.3401 18497TIP3 H212066 0.419 1.026 10.090 0.7340 -0.1695 -0.1262 18498TIP3 OH212067 3.976 9.211 0.062 0.2526 0.1323 0.1593 18498TIP3 H112068 3.996 9.292 0.014 1.4651 0.4032 1.0707 18498TIP3 H212069 4.008 9.141 0.005 -0.4458 0.2981 -0.4576 18499TIP3 OH212070 1.766 9.657 5.133 0.1656 -0.4662 -0.1373 18499TIP3 H112071 1.698 9.610 5.181 0.5451 -1.2899 -0.3843 18499TIP3 H212072 1.809 9.590 5.080 2.2349 -0.2745 1.2049 18500TIP3 OH212073 0.997 6.154 11.272 -0.6843 0.3968 0.8360 18500TIP3 H112074 0.960 6.242 11.268 -0.8697 0.3803 1.8117 18500TIP3 H212075 0.962 6.117 11.353 1.3223 0.3265 1.7305 18501TIP3 OH212076 11.489 11.883 11.879 -0.1866 -0.0249 -0.1735 18501TIP3 H112077 11.423 11.818 11.856 0.7448 -0.7463 -0.8806 18501TIP3 H212078 11.523 11.914 11.795 0.3318 0.3844 0.1757 18502TIP3 OH212079 1.402 8.888 3.903 0.6607 -0.2245 -0.3482 18502TIP3 H112080 1.382 8.820 3.839 -0.2747 -0.9874 0.6959 18502TIP3 H212081 1.341 8.959 3.883 -1.2777 -1.3790 1.0314 18503TIP3 OH212082 7.970 5.086 9.416 -0.2850 0.1138 -0.9279 18503TIP3 H112083 7.898 5.147 9.435 0.0345 0.9444 -2.1923 18503TIP3 H212084 7.926 5.008 9.383 -0.7300 -0.6093 1.2253 18504TIP3 OH212085 0.380 9.569 12.224 -0.1682 0.2732 0.0552 18504TIP3 H112086 0.302 9.598 12.177 -0.4352 0.7175 0.7665 18504TIP3 H212087 0.450 9.572 12.158 -0.6092 0.5359 -0.4073 18505TIP3 OH212088 9.117 7.420 3.773 1.0225 0.0783 0.2109 18505TIP3 H112089 9.060 7.349 3.744 2.4357 -1.4511 0.9895 18505TIP3 H212090 9.178 7.434 3.701 0.4383 0.8701 -0.1406 18506TIP3 OH212091 3.564 0.051 2.426 -0.3109 -0.6794 -0.1422 18506TIP3 H112092 3.581 -0.040 2.449 -1.7913 -0.7772 0.6906 18506TIP3 H212093 3.470 0.054 2.406 -0.0466 0.4094 -1.4486 18507TIP3 OH212094 10.938 0.943 9.193 1.0439 0.1990 0.3156 18507TIP3 H112095 10.946 0.874 9.260 0.4864 -0.0574 0.1198 18507TIP3 H212096 10.944 0.895 9.110 -3.8131 -0.3436 -0.0118 18508TIP3 OH212097 8.554 7.307 9.263 0.1748 0.1071 0.3554 18508TIP3 H112098 8.498 7.274 9.333 -0.6908 -0.0964 -0.4272 18508TIP3 H212099 8.536 7.251 9.188 -0.1729 1.3682 -0.5447 18509TIP3 OH212100 1.714 10.805 4.527 -0.3535 0.4273 -0.6412 18509TIP3 H112101 1.640 10.748 4.547 0.6600 0.2755 3.6889 18509TIP3 H212102 1.690 10.890 4.563 0.6631 1.0626 -1.3754 18510TIP3 OH212103 4.523 9.654 1.424 -0.5880 -0.1222 -0.3974 18510TIP3 H112104 4.460 9.592 1.387 -0.2708 -0.9347 0.3768 18510TIP3 H212105 4.606 9.607 1.422 -0.6879 -0.4796 1.9765 18511TIP3 OH212106 4.613 10.872 8.945 0.3224 -0.2651 -0.1373 18511TIP3 H112107 4.638 10.804 8.883 0.0977 -0.8274 0.3787 18511TIP3 H212108 4.517 10.869 8.948 0.3571 -1.2046 1.2574 18512TIP3 OH212109 0.847 2.688 12.841 -0.6078 -0.1969 -0.0559 18512TIP3 H112110 0.849 2.782 12.824 -1.2008 0.1250 1.5242 18512TIP3 H212111 0.890 2.677 12.926 -1.5377 -1.2149 0.3109 18513TIP3 OH212112 3.997 5.217 1.883 0.0793 -0.6181 -0.1908 18513TIP3 H112113 4.029 5.306 1.865 1.0150 -0.1112 3.2023 18513TIP3 H212114 3.935 5.228 1.954 -1.8427 -2.5071 -1.4570 18514TIP3 OH212115 4.406 1.073 11.326 0.2523 0.2661 0.2529 18514TIP3 H112116 4.457 1.019 11.386 -0.9341 -0.5703 0.5445 18514TIP3 H212117 4.461 1.150 11.311 0.8637 0.1784 1.8544 18515TIP3 OH212118 0.101 2.187 11.233 -0.5443 0.2658 0.4965 18515TIP3 H112119 0.095 2.282 11.239 -2.0613 0.5366 -2.8592 18515TIP3 H212120 0.012 2.156 11.255 0.3543 -0.6656 3.3402 18516TIP3 OH212121 2.781 6.181 9.682 0.0034 -0.0530 -0.5513 18516TIP3 H112122 2.790 6.091 9.715 0.9194 0.3510 0.3749 18516TIP3 H212123 2.816 6.177 9.593 2.7262 -0.1038 0.4097 18517TIP3 OH212124 10.401 3.483 1.755 0.1030 0.2338 0.5373 18517TIP3 H112125 10.354 3.550 1.706 0.4435 -0.5683 -0.9504 18517TIP3 H212126 10.477 3.529 1.791 0.7971 0.4950 -1.1862 18518TIP3 OH212127 3.768 7.728 8.797 0.0530 -0.7625 -0.3411 18518TIP3 H112128 3.761 7.664 8.868 0.8388 -1.9934 -1.3157 18518TIP3 H212129 3.861 7.730 8.776 -0.1020 -0.0531 -1.0047 18519TIP3 OH212130 4.761 0.808 10.355 0.7219 0.3795 -0.3278 18519TIP3 H112131 4.700 0.737 10.338 0.3603 0.7948 -0.7868 18519TIP3 H212132 4.822 0.772 10.420 -0.5815 0.2762 0.9012 18520TIP3 OH212133 11.544 9.666 0.398 -0.4223 0.3407 0.2666 18520TIP3 H112134 11.495 9.605 0.343 -0.0428 0.7453 -0.5460 18520TIP3 H212135 11.495 9.748 0.392 0.0597 0.6068 -0.1323 18521TIP3 OH212136 10.050 6.861 12.862 -0.0680 0.3769 -0.0287 18521TIP3 H112137 10.042 6.882 12.956 0.4044 -0.7060 0.2671 18521TIP3 H212138 9.963 6.879 12.826 -0.7594 -0.8466 0.9604 18522TIP3 OH212139 7.556 3.576 0.217 0.2745 0.3156 -0.0020 18522TIP3 H112140 7.528 3.484 0.221 -1.1401 0.6872 -0.5664 18522TIP3 H212141 7.642 3.573 0.175 0.1427 -0.7420 -0.2363 18523TIP3 OH212142 10.621 9.053 12.416 -0.7014 -0.0515 0.4713 18523TIP3 H112143 10.667 9.121 12.464 -2.5069 -0.1776 2.5172 18523TIP3 H212144 10.687 8.986 12.399 0.2504 0.5360 1.7619 18524TIP3 OH212145 2.750 5.002 12.836 -0.3093 -0.3032 -0.8392 18524TIP3 H112146 2.703 5.081 12.810 -1.7703 -1.0289 -0.5285 18524TIP3 H212147 2.748 5.004 12.932 -2.5666 -1.8967 -0.7738 18525TIP3 OH212148 10.427 3.118 2.006 -0.3667 0.1033 1.2616 18525TIP3 H112149 10.489 3.172 1.957 1.8427 -2.7093 0.6902 18525TIP3 H212150 10.406 3.170 2.083 -0.9243 3.0589 -0.7041 18526TIP3 OH212151 0.231 9.364 10.249 -0.0082 0.1475 -0.6216 18526TIP3 H112152 0.306 9.318 10.286 -0.9471 -0.4379 0.6414 18526TIP3 H212153 0.267 9.415 10.177 1.4577 -0.7472 -0.5626 18527TIP3 OH212154 7.418 5.688 10.784 -0.2246 -0.1324 0.1892 18527TIP3 H112155 7.402 5.703 10.877 -0.0039 0.4883 0.1346 18527TIP3 H212156 7.332 5.668 10.748 -0.2613 -0.7021 0.5816 18528TIP3 OH212157 4.178 4.052 3.550 0.1609 -0.0469 0.1588 18528TIP3 H112158 4.261 4.043 3.503 0.1615 1.7684 -0.2518 18528TIP3 H212159 4.121 3.986 3.510 1.0541 -0.5347 -0.3397 18529TIP3 OH212160 3.011 4.114 1.572 -0.1095 0.9020 0.2499 18529TIP3 H112161 3.045 4.190 1.524 0.8074 0.4713 0.2029 18529TIP3 H212162 3.083 4.086 1.627 -0.5405 0.2370 0.4862 18530TIP3 OH212163 0.442 7.260 4.442 -0.1604 -0.3580 -0.2162 18530TIP3 H112164 0.372 7.195 4.430 -0.8219 0.5601 -1.6937 18530TIP3 H212165 0.401 7.330 4.492 -0.1510 -0.0663 -0.6084 18531TIP3 OH212166 6.729 5.617 9.212 -0.0024 -0.2101 -1.0419 18531TIP3 H112167 6.657 5.676 9.233 0.3329 -0.4678 1.0333 18531TIP3 H212168 6.761 5.648 9.127 -1.6252 0.8010 -1.3295 18532TIP3 OH212169 10.056 3.939 0.032 -0.2771 -0.0401 -0.3255 18532TIP3 H112170 10.026 4.021 0.070 -1.0265 -0.9308 1.0976 18532TIP3 H212171 10.132 3.915 0.084 -1.3115 -1.2777 0.6755 18533TIP3 OH212172 3.927 6.806 4.058 -0.1080 -0.4956 -0.6178 18533TIP3 H112173 3.954 6.756 4.136 1.3950 -0.1590 -0.8924 18533TIP3 H212174 3.999 6.867 4.042 0.0315 -1.1342 -2.7756 18534TIP3 OH212175 3.095 3.487 2.036 0.2283 -0.3489 -0.0912 18534TIP3 H112176 3.018 3.512 2.087 0.0906 0.5635 -0.7351 18534TIP3 H212177 3.169 3.525 2.084 0.1978 -0.4116 0.0070 18535TIP3 OH212178 0.011 1.450 3.410 -0.5277 0.0614 -0.0463 18535TIP3 H112179 0.051 1.518 3.356 -0.1716 0.4909 0.7316 18535TIP3 H212180 0.020 1.483 3.500 -2.4341 0.0701 0.1891 18536TIP3 OH212181 6.704 10.001 8.781 -0.6607 -0.7941 -0.2132 18536TIP3 H112182 6.766 10.035 8.716 1.2960 -0.3791 1.7349 18536TIP3 H212183 6.698 10.070 8.847 -0.5188 -2.2145 1.3467 18537TIP3 OH212184 9.043 9.462 9.063 -0.5794 -0.3964 -0.1906 18537TIP3 H112185 8.983 9.520 9.109 0.2104 -0.1079 0.4879 18537TIP3 H212186 9.038 9.379 9.112 -1.7975 -0.9690 -1.2280 18538TIP3 OH212187 7.424 6.703 12.063 0.3055 0.1488 -0.1864 18538TIP3 H112188 7.346 6.747 12.096 1.8133 1.7203 1.5119 18538TIP3 H212189 7.455 6.759 11.992 0.0140 -0.3953 -0.7573 18539TIP3 OH212190 2.997 7.961 4.044 0.1773 -0.1766 -0.2741 18539TIP3 H112191 2.985 7.866 4.034 -2.8080 0.0016 0.8486 18539TIP3 H212192 3.012 7.973 4.138 1.6849 0.4158 -0.5680 18540TIP3 OH212193 7.692 7.204 8.902 0.1028 0.8233 -0.6133 18540TIP3 H112194 7.733 7.246 8.826 2.2310 -0.7436 -0.4302 18540TIP3 H212195 7.757 7.213 8.972 0.6389 -2.5186 -0.5293 18541TIP3 OH212196 0.333 4.025 4.637 0.3201 0.0866 -0.4536 18541TIP3 H112197 0.368 4.097 4.584 0.9310 0.1415 0.0191 18541TIP3 H212198 0.403 4.002 4.697 -0.3979 0.0812 0.4078 18542TIP3 OH212199 2.913 3.003 1.164 0.1797 -0.0826 0.7106 18542TIP3 H112200 3.009 2.998 1.168 0.3225 1.6086 0.0373 18542TIP3 H212201 2.891 2.957 1.082 0.4537 0.0160 0.5817 18543TIP3 OH212202 11.622 5.484 11.919 0.9900 -0.5115 0.5426 18543TIP3 H112203 11.711 5.451 11.905 0.2247 -2.4566 -0.1539 18543TIP3 H212204 11.623 5.573 11.883 3.1795 0.3650 2.5074 18544TIP3 OH212205 2.386 7.937 2.541 -0.2437 0.2940 0.3398 18544TIP3 H112206 2.297 7.919 2.571 -0.2536 -0.5536 -0.1728 18544TIP3 H212207 2.375 8.007 2.476 -0.4489 0.6816 0.7845 18545TIP3 OH212208 2.973 4.752 1.993 0.0199 0.2817 -0.1127 18545TIP3 H112209 3.056 4.773 1.950 0.8218 1.1988 1.7470 18545TIP3 H212210 2.985 4.664 2.027 -0.0843 0.0987 -0.5455 18546TIP3 OH212211 10.112 4.139 10.016 -0.2935 -0.0932 0.1272 18546TIP3 H112212 10.175 4.211 10.014 -0.1796 -0.2045 -0.4434 18546TIP3 H212213 10.150 4.073 9.959 -0.9823 -0.1119 -0.3227 18547TIP3 OH212214 1.046 2.057 10.657 0.3125 0.8931 -0.1173 18547TIP3 H112215 1.072 2.058 10.749 -1.6865 1.4540 0.4968 18547TIP3 H212216 0.993 2.136 10.647 -1.5473 -0.4277 -1.1104 18548TIP3 OH212217 0.690 3.102 3.594 0.2473 -0.6975 -0.0522 18548TIP3 H112218 0.684 3.011 3.566 1.5298 -0.5703 -0.8262 18548TIP3 H212219 0.780 3.127 3.576 0.0143 0.6341 0.4694 18549TIP3 OH212220 3.107 6.380 10.335 0.3447 -0.4829 0.1111 18549TIP3 H112221 3.053 6.410 10.408 -1.0176 -1.0041 -0.6309 18549TIP3 H212222 3.084 6.439 10.263 1.8179 0.1519 0.1371 18550TIP3 OH212223 10.114 8.038 10.142 0.1754 0.1592 0.2094 18550TIP3 H112224 10.038 8.086 10.176 1.7889 2.3708 0.8998 18550TIP3 H212225 10.119 8.062 10.050 -0.4038 -0.6617 -0.0524 18551TIP3 OH212226 11.331 0.301 0.599 0.1108 -0.2620 -0.2527 18551TIP3 H112227 11.302 0.331 0.685 -1.6351 -0.2404 -0.8114 18551TIP3 H212228 11.255 0.314 0.542 1.1321 -0.5512 -1.7384 18552TIP3 OH212229 2.596 7.403 10.557 -0.6177 0.0431 -1.2419 18552TIP3 H112230 2.649 7.329 10.528 -0.4149 -0.0051 -0.7636 18552TIP3 H212231 2.651 7.447 10.623 -1.9693 -1.2066 0.8231 18553TIP3 OH212232 10.721 10.768 12.083 -0.2471 0.3295 0.0277 18553TIP3 H112233 10.684 10.789 11.997 -0.4158 -4.8853 -1.5011 18553TIP3 H212234 10.649 10.784 12.145 -1.2650 0.9526 -1.2814 18554TIP3 OH212235 2.961 1.045 0.827 -0.8983 -0.5027 0.0504 18554TIP3 H112236 2.994 1.066 0.739 -0.7439 2.4664 0.7190 18554TIP3 H212237 3.039 1.049 0.883 -0.9425 -2.6607 0.3566 18555TIP3 OH212238 6.896 9.003 0.829 0.3723 0.0436 0.3039 18555TIP3 H112239 6.909 9.092 0.796 -0.4474 -0.8353 -2.6925 18555TIP3 H212240 6.819 9.009 0.885 0.5068 1.2693 0.3857 18556TIP3 OH212241 7.497 5.696 9.922 0.1036 -0.0113 -0.4814 18556TIP3 H112242 7.483 5.787 9.896 0.0613 0.0553 -0.2284 18556TIP3 H212243 7.425 5.648 9.880 -0.9899 0.3463 0.9059 18557TIP3 OH212244 10.656 4.747 11.708 -0.4470 -0.3005 0.0518 18557TIP3 H112245 10.742 4.709 11.694 0.3973 1.4600 0.1140 18557TIP3 H212246 10.639 4.798 11.628 -0.8523 0.3658 0.5443 18558TIP3 OH212247 10.924 8.307 5.450 -0.2180 0.2025 0.3119 18558TIP3 H112248 10.956 8.389 5.489 -0.5925 0.4857 0.0276 18558TIP3 H212249 10.972 8.300 5.368 -0.1020 0.0746 0.3899 18559TIP3 OH212250 1.842 11.859 10.271 0.1920 -0.1173 -0.1573 18559TIP3 H112251 1.917 11.908 10.238 0.4870 -0.8527 -0.6114 18559TIP3 H212252 1.766 11.903 10.233 0.3931 0.5074 0.1411 18560TIP3 OH212253 1.170 7.827 0.083 0.2440 -0.5498 0.1431 18560TIP3 H112254 1.121 7.900 0.120 1.2324 -0.6735 1.7825 18560TIP3 H212255 1.239 7.868 0.030 0.1052 -0.3205 0.1385 18561TIP3 OH212256 7.415 10.640 11.624 0.5352 -0.3507 0.9557 18561TIP3 H112257 7.368 10.616 11.544 0.7367 1.0981 0.3753 18561TIP3 H212258 7.507 10.624 11.603 0.5325 -0.5734 1.1182 18562TIP3 OH212259 0.213 0.019 8.403 -0.2068 -0.8276 0.9847 18562TIP3 H112260 0.140 -0.021 8.450 -0.6363 -0.5804 0.5372 18562TIP3 H212261 0.172 0.071 8.334 0.3556 0.1738 1.3834 18563TIP3 OH212262 9.326 8.384 2.556 0.5682 0.1557 -0.3727 18563TIP3 H112263 9.258 8.450 2.542 0.2142 0.0120 0.5981 18563TIP3 H212264 9.281 8.301 2.542 -0.1029 -0.0536 2.5649 18564TIP3 OH212265 2.053 9.014 9.728 0.0855 0.3095 0.5052 18564TIP3 H112266 2.136 8.968 9.718 -0.0606 0.4550 -2.5912 18564TIP3 H212267 1.999 8.981 9.656 -2.3757 0.6235 2.1006 18565TIP3 OH212268 11.441 7.951 11.468 -0.0218 0.5742 0.2684 18565TIP3 H112269 11.478 7.866 11.490 -0.8504 0.2044 0.2573 18565TIP3 H212270 11.362 7.931 11.418 -0.5500 1.3382 0.7752 18566TIP3 OH212271 5.034 2.560 3.950 -0.2091 0.4788 0.0063 18566TIP3 H112272 5.044 2.622 3.877 -0.2269 -0.8625 -1.1676 18566TIP3 H212273 5.014 2.477 3.908 2.8729 -1.0750 1.3087 18567TIP3 OH212274 6.604 2.157 10.128 0.2515 -0.0932 -0.3119 18567TIP3 H112275 6.687 2.119 10.155 -0.6668 -1.6637 0.4290 18567TIP3 H212276 6.625 2.247 10.104 2.1559 -0.4762 -0.1718 18568TIP3 OH212277 8.894 6.925 3.156 0.1163 0.6789 0.1274 18568TIP3 H112278 8.813 6.946 3.202 -0.8921 -1.8586 -0.3063 18568TIP3 H212279 8.865 6.898 3.069 1.5607 0.9466 -0.4565 18569TIP3 OH212280 5.569 8.733 2.024 0.5620 -0.5945 1.1124 18569TIP3 H112281 5.523 8.693 2.098 -1.3175 -0.5495 0.0146 18569TIP3 H212282 5.560 8.670 1.953 4.0601 -1.5704 1.3445 18570TIP3 OH212283 9.409 3.931 1.195 0.2091 0.4043 -0.1562 18570TIP3 H112284 9.478 3.993 1.171 1.0843 -0.5761 -0.2679 18570TIP3 H212285 9.346 3.983 1.244 1.7564 1.0619 1.2699 18571TIP3 OH212286 4.335 4.945 12.725 -0.1855 -0.3341 0.3393 18571TIP3 H112287 4.335 4.874 12.789 1.1967 -0.0563 0.7031 18571TIP3 H212288 4.421 4.938 12.683 -0.6693 0.1418 -0.7438 18572TIP3 OH212289 8.815 4.106 2.962 -0.3040 -0.0748 0.2856 18572TIP3 H112290 8.773 4.167 3.022 -0.5985 0.4851 -0.4831 18572TIP3 H212291 8.905 4.138 2.953 -1.1977 2.0844 -2.4226 18573TIP3 OH212292 11.443 9.268 0.436 -0.0719 0.1095 0.0003 18573TIP3 H112293 11.481 9.334 0.494 0.3841 2.2345 -2.5275 18573TIP3 H212294 11.423 9.194 0.493 1.3207 1.6340 2.6331 18574TIP3 OH212295 2.567 6.647 9.580 -0.3678 0.8208 -0.2089 18574TIP3 H112296 2.491 6.702 9.563 -1.6069 -1.1637 -1.4930 18574TIP3 H212297 2.530 6.561 9.600 1.5221 -0.0075 -0.0900 18575TIP3 OH212298 2.672 0.815 12.447 0.8051 -0.1640 -0.5140 18575TIP3 H112299 2.619 0.810 12.526 0.8324 -0.5754 -0.5202 18575TIP3 H212300 2.761 0.793 12.475 0.5597 -1.7443 -0.9098 18576TIP3 OH212301 8.018 9.986 12.020 0.6801 -0.4345 0.5880 18576TIP3 H112302 7.932 9.950 12.043 -0.2587 0.9879 -0.4495 18576TIP3 H212303 8.044 10.036 12.098 -0.1943 0.3956 0.3737 18577TIP3 OH212304 4.153 9.365 8.676 0.2711 0.1223 0.0454 18577TIP3 H112305 4.168 9.459 8.671 -0.1874 0.2649 1.0566 18577TIP3 H212306 4.135 9.338 8.586 1.5192 0.7937 -0.4322 18578TIP3 OH212307 3.431 0.245 2.835 0.4073 0.3312 -0.6244 18578TIP3 H112308 3.399 0.267 2.747 1.1547 -0.6142 -1.1417 18578TIP3 H212309 3.409 0.322 2.888 2.3682 2.1168 -2.2338 18579TIP3 OH212310 10.981 3.019 12.930 -0.1439 -0.2872 0.2756 18579TIP3 H112311 11.061 2.990 12.886 1.1849 -0.1759 2.4854 18579TIP3 H212312 11.000 3.109 12.958 -1.8043 0.4670 -0.8230 18580TIP3 OH212313 8.280 10.585 0.109 0.4506 -0.1330 -0.6696 18580TIP3 H112314 8.269 10.564 0.017 -0.8098 -1.2188 -0.3017 18580TIP3 H212315 8.205 10.641 0.130 -0.3895 -1.5329 0.1521 18581TIP3 OH212316 6.134 11.114 1.441 0.0633 -0.3596 -0.0646 18581TIP3 H112317 6.044 11.079 1.438 -0.6055 1.2899 -0.4608 18581TIP3 H212318 6.186 11.050 1.392 -0.8184 -1.5327 0.4866 18582TIP3 OH212319 2.048 7.496 8.455 -0.3350 0.4105 0.0503 18582TIP3 H112320 2.006 7.418 8.490 0.4830 0.2513 0.7089 18582TIP3 H212321 2.126 7.508 8.510 -0.9344 2.2243 0.5614 18583TIP3 OH212322 0.737 3.438 3.521 0.4172 -0.1019 -0.0153 18583TIP3 H112323 0.789 3.392 3.587 1.7622 -2.0478 -2.2808 18583TIP3 H212324 0.714 3.370 3.457 -2.0131 1.4174 -0.8998 18584TIP3 OH212325 4.869 7.716 2.212 0.5637 0.0982 -0.5998 18584TIP3 H112326 4.904 7.627 2.212 1.3647 0.4112 -0.6712 18584TIP3 H212327 4.945 7.773 2.201 0.3995 0.9164 1.8584 18585TIP3 OH212328 10.424 3.962 12.715 0.0391 0.4748 -0.0385 18585TIP3 H112329 10.409 3.974 12.621 1.4618 0.9794 -0.2322 18585TIP3 H212330 10.420 3.867 12.727 -0.1707 0.4024 -0.6091 18586TIP3 OH212331 7.257 9.743 0.503 0.3388 0.3544 -0.5300 18586TIP3 H112332 7.264 9.835 0.477 0.4956 0.4853 -0.0516 18586TIP3 H212333 7.185 9.708 0.451 -1.9674 1.5942 1.6180 18587TIP3 OH212334 5.971 1.793 3.933 0.1405 0.2342 0.1020 18587TIP3 H112335 5.946 1.798 4.026 -0.3455 -0.8429 0.0415 18587TIP3 H212336 6.053 1.743 3.934 0.1695 0.2807 -0.0416 18588TIP3 OH212337 9.985 4.443 2.154 -0.2362 -0.0411 -0.0045 18588TIP3 H112338 10.056 4.429 2.091 -1.1264 -0.8726 -0.8372 18588TIP3 H212339 10.030 4.474 2.233 0.8512 1.6295 -1.2004 18589TIP3 OH212340 1.319 11.607 4.665 -0.7295 0.3841 0.4937 18589TIP3 H112341 1.384 11.676 4.676 -2.9273 2.8479 -0.6062 18589TIP3 H212342 1.308 11.570 4.752 1.0514 0.8864 0.9813 18590TIP3 OH212343 10.280 11.448 9.458 0.1817 -0.1620 -0.9152 18590TIP3 H112344 10.315 11.535 9.440 -0.7980 0.6604 0.9420 18590TIP3 H212345 10.357 11.391 9.456 1.1873 1.1022 -0.0216 18591TIP3 OH212346 10.087 0.189 3.771 -0.1404 0.2359 -0.2629 18591TIP3 H112347 10.041 0.160 3.692 -0.4665 0.8683 -0.3107 18591TIP3 H212348 10.035 0.262 3.804 0.9947 1.2116 -0.5195 18592TIP3 OH212349 10.581 8.011 11.675 0.6391 0.0246 -0.3388 18592TIP3 H112350 10.620 8.095 11.698 -0.0962 -0.0604 1.3260 18592TIP3 H212351 10.496 8.011 11.719 1.0131 -1.9732 0.4612 18593TIP3 OH212352 1.668 10.318 4.252 -0.2228 -0.2884 0.0225 18593TIP3 H112353 1.753 10.334 4.210 0.0716 -2.0745 -0.1516 18593TIP3 H212354 1.623 10.260 4.191 -1.6929 0.8172 0.0108 18594TIP3 OH212355 9.954 8.409 2.508 -0.0602 -0.6419 -0.0335 18594TIP3 H112356 10.036 8.385 2.465 -0.5724 0.7866 -1.9388 18594TIP3 H212357 9.905 8.327 2.514 0.8385 -1.2184 -0.4045 18595TIP3 OH212358 7.604 0.368 10.105 0.3354 0.6888 0.4518 18595TIP3 H112359 7.509 0.365 10.095 0.2437 -1.2194 1.5216 18595TIP3 H212360 7.623 0.460 10.124 -1.2748 1.1156 0.1429 18596TIP3 OH212361 5.736 0.272 2.034 0.2440 -0.0121 -0.5573 18596TIP3 H112362 5.658 0.303 1.989 -1.5232 -0.9104 1.6689 18596TIP3 H212363 5.721 0.179 2.047 1.0596 0.0330 1.0178 18597TIP3 OH212364 7.242 2.745 10.795 0.7323 0.1107 -0.0777 18597TIP3 H112365 7.214 2.658 10.766 -0.2460 -0.0303 1.1983 18597TIP3 H212366 7.225 2.745 10.889 -1.3819 2.4330 -0.3678 18598TIP3 OH212367 10.933 10.760 10.186 0.0783 -0.8762 -0.2292 18598TIP3 H112368 10.914 10.787 10.276 0.6848 -0.2520 -0.2879 18598TIP3 H212369 10.970 10.838 10.144 -1.1246 -0.8518 -1.3148 18599TIP3 OH212370 6.613 9.073 1.906 -0.4186 0.0097 -1.1120 18599TIP3 H112371 6.701 9.087 1.940 -0.7489 0.0994 -0.2815 18599TIP3 H212372 6.595 9.150 1.852 1.0086 -1.1919 -3.4873 18600TIP3 OH212373 6.925 6.049 8.071 0.2526 0.8438 -0.2146 18600TIP3 H112374 6.934 5.953 8.077 -0.7383 0.7321 -0.3233 18600TIP3 H212375 6.977 6.073 7.995 -1.2339 0.1046 -1.5224 18601TIP3 OH212376 1.950 2.319 3.707 0.0583 -0.3685 0.0889 18601TIP3 H112377 1.871 2.300 3.656 -0.4666 -1.2706 1.1870 18601TIP3 H212378 1.983 2.400 3.670 -1.9055 0.5340 0.1820 18602TIP3 OH212379 4.638 0.699 0.671 0.1224 0.5462 -0.2871 18602TIP3 H112380 4.577 0.758 0.627 0.1330 2.3155 1.9219 18602TIP3 H212381 4.666 0.746 0.749 1.5641 -1.6749 0.6520 18603TIP3 OH212382 7.289 1.538 3.456 0.3074 0.3899 0.0693 18603TIP3 H112383 7.337 1.605 3.407 -0.3957 -0.3336 -1.6973 18603TIP3 H212384 7.231 1.497 3.391 -0.6674 -0.6481 1.5132 18604TIP3 OH212385 6.974 2.992 0.547 -0.2240 0.0454 -0.4203 18604TIP3 H112386 6.890 3.015 0.507 0.1855 -0.4309 -1.5593 18604TIP3 H212387 7.040 3.031 0.490 0.3671 -0.5582 -0.1603 18605TIP3 OH212388 8.229 1.096 11.914 -0.0003 0.1224 0.3588 18605TIP3 H112389 8.208 1.120 12.004 -1.4601 0.8086 -0.1242 18605TIP3 H212390 8.149 1.053 11.882 0.2410 0.5119 -0.8160 18606TIP3 OH212391 7.579 0.258 1.008 0.0748 0.1796 0.6538 18606TIP3 H112392 7.648 0.325 1.011 -1.4120 1.9689 -1.3644 18606TIP3 H212393 7.498 0.308 1.017 -1.0643 -1.6185 0.8749 18607TIP3 OH212394 11.218 7.754 2.428 -0.7415 -0.2790 -0.2032 18607TIP3 H112395 11.236 7.775 2.336 -1.3293 -1.0685 -0.5076 18607TIP3 H212396 11.304 7.750 2.470 -0.3896 -1.1202 -0.9881 18608TIP3 OH212397 3.346 4.897 12.613 0.2687 0.8756 -0.1486 18608TIP3 H112398 3.259 4.890 12.573 -0.0729 -0.5170 0.7578 18608TIP3 H212399 3.330 4.883 12.706 1.4704 0.5504 0.0159 18609TIP3 OH212400 4.380 9.774 2.131 0.0766 -0.5548 0.3837 18609TIP3 H112401 4.312 9.710 2.152 -0.4293 -0.1834 -0.0753 18609TIP3 H212402 4.439 9.727 2.072 1.4231 -1.5499 2.4098 18610TIP3 OH212403 1.608 0.224 3.363 -0.1274 0.1121 0.5266 18610TIP3 H112404 1.704 0.217 3.368 -0.1550 0.0846 1.0513 18610TIP3 H212405 1.593 0.294 3.300 0.2647 1.2857 1.7115 18611TIP3 OH212406 2.516 10.639 3.353 -0.5628 0.2018 -0.1932 18611TIP3 H112407 2.494 10.645 3.447 -1.8732 -0.8356 -0.4002 18611TIP3 H212408 2.471 10.560 3.324 1.0873 -0.3322 -1.3845 18612TIP3 OH212409 1.092 0.171 9.060 -0.0480 0.0403 -0.5100 18612TIP3 H112410 1.134 0.178 8.974 -0.2902 2.4406 -0.4890 18612TIP3 H212411 1.159 0.197 9.122 0.3123 -2.2459 0.1753 18613TIP3 OH212412 10.905 9.806 1.707 -0.1620 0.4462 0.0160 18613TIP3 H112413 10.906 9.826 1.614 0.4691 0.9021 0.1185 18613TIP3 H212414 10.926 9.888 1.751 0.1470 0.1025 0.5354 18614TIP3 OH212415 6.108 3.340 8.654 -0.1867 -0.4111 -0.2813 18614TIP3 H112416 6.100 3.273 8.586 -0.2023 0.7790 -1.4849 18614TIP3 H212417 6.077 3.296 8.734 -0.9242 -1.6058 -1.1816 18615TIP3 OH212418 9.161 9.767 1.823 0.1209 -0.6089 0.5036 18615TIP3 H112419 9.155 9.831 1.751 0.6142 0.3442 1.2814 18615TIP3 H212420 9.091 9.793 1.883 -0.0885 -1.2136 0.5252 18616TIP3 OH212421 0.582 1.397 9.162 -0.6280 0.1734 0.5253 18616TIP3 H112422 0.536 1.480 9.168 0.4813 0.9414 -1.0623 18616TIP3 H212423 0.662 1.410 9.213 0.4589 0.7719 -1.2655 18617TIP3 OH212424 11.347 9.491 10.353 0.5600 0.2278 -0.5127 18617TIP3 H112425 11.294 9.428 10.401 0.1434 1.8952 1.3453 18617TIP3 H212426 11.361 9.450 10.267 -3.8784 -0.2545 -1.2497 18618TIP3 OH212427 8.688 0.671 1.476 0.7071 -0.1060 -0.1390 18618TIP3 H112428 8.766 0.627 1.509 0.4144 -1.1173 -0.7451 18618TIP3 H212429 8.659 0.617 1.403 -0.6899 0.1171 0.2182 18619TIP3 OH212430 1.348 8.164 10.011 -0.3886 0.1012 0.2280 18619TIP3 H112431 1.388 8.098 10.067 -3.0361 -1.5014 0.4034 18619TIP3 H212432 1.272 8.194 10.060 -1.3024 0.5712 -1.4137 18620TIP3 OH212433 0.868 5.024 1.310 0.5459 -0.3941 0.6996 18620TIP3 H112434 0.882 5.116 1.287 1.3855 -0.9815 -1.3720 18620TIP3 H212435 0.954 4.983 1.300 0.1931 -1.4171 1.6116 18621TIP3 OH212436 1.721 10.230 12.033 0.0545 -0.4163 -0.2920 18621TIP3 H112437 1.680 10.291 11.971 -0.8432 -2.5023 -1.8695 18621TIP3 H212438 1.648 10.185 12.075 0.5348 -3.3831 -2.3147 18622TIP3 OH212439 9.035 3.069 9.242 -0.2127 0.0882 0.4308 18622TIP3 H112440 9.038 2.988 9.192 0.3701 1.1041 -1.3126 18622TIP3 H212441 9.101 3.125 9.200 -0.8764 1.5939 1.2858 18623TIP3 OH212442 0.913 8.121 11.255 -0.6077 0.4823 -0.2667 18623TIP3 H112443 0.933 8.038 11.211 -1.5175 -0.5074 1.1013 18623TIP3 H212444 0.996 8.168 11.255 0.3279 -1.0876 0.2739 18624TIP3 OH212445 6.529 8.779 3.366 0.5176 -0.2070 0.1185 18624TIP3 H112446 6.623 8.788 3.379 0.8351 0.6927 -2.2749 18624TIP3 H212447 6.518 8.775 3.271 -2.0137 1.6568 0.2332 18625TIP3 OH212448 3.439 1.902 3.267 0.0004 -0.3771 -0.0731 18625TIP3 H112449 3.346 1.900 3.245 -0.2482 1.0065 0.7697 18625TIP3 H212450 3.451 1.828 3.327 -0.5020 -0.6641 -0.3163 18626TIP3 OH212451 0.246 0.827 10.846 -0.1559 -0.1756 0.1009 18626TIP3 H112452 0.231 0.868 10.760 0.8225 2.0375 0.9009 18626TIP3 H212453 0.213 0.738 10.836 -0.4060 0.1184 -2.4589 18627TIP3 OH212454 8.178 3.483 3.071 0.1503 -0.0450 -0.2994 18627TIP3 H112455 8.179 3.449 2.981 2.4245 -1.1646 0.0783 18627TIP3 H212456 8.207 3.573 3.062 -0.1331 0.0059 -0.7450 18628TIP3 OH212457 0.068 10.085 9.149 -0.1889 0.0224 -0.3838 18628TIP3 H112458 0.039 10.048 9.066 1.6097 -1.2765 -0.5108 18628TIP3 H212459 0.008 10.049 9.214 -1.2127 0.5281 -1.0359 18629TIP3 OH212460 1.730 8.165 0.714 -0.3590 -0.0732 0.0260 18629TIP3 H112461 1.796 8.103 0.684 -0.4224 0.7353 -1.9358 18629TIP3 H212462 1.650 8.138 0.668 -1.5552 -1.2314 2.5866 18630TIP3 OH212463 4.377 7.985 11.605 -0.0168 0.0716 0.0830 18630TIP3 H112464 4.347 7.976 11.696 -1.8792 -0.6019 -0.5375 18630TIP3 H212465 4.365 7.898 11.567 3.7662 -0.5382 -0.0480 18631TIP3 OH212466 1.960 2.300 10.186 0.3361 0.3054 0.0036 18631TIP3 H112467 2.044 2.261 10.161 0.4503 0.2579 0.4446 18631TIP3 H212468 1.904 2.224 10.206 -0.3103 0.2747 -1.7952 18632TIP3 OH212469 0.656 6.191 4.930 0.2119 0.0879 -0.2377 18632TIP3 H112470 0.591 6.133 4.969 1.5012 -0.9604 0.4337 18632TIP3 H212471 0.614 6.277 4.928 -1.6636 -0.8100 -1.0836 18633TIP3 OH212472 11.204 7.856 12.255 -0.2036 -0.2151 -0.0628 18633TIP3 H112473 11.133 7.905 12.214 -1.4943 -1.3662 0.7058 18633TIP3 H212474 11.236 7.798 12.186 -0.5332 -0.2360 -0.1995 18634TIP3 OH212475 11.821 11.750 10.839 0.1740 -0.4357 0.3103 18634TIP3 H112476 11.907 11.792 10.831 0.2796 -0.6321 0.4210 18634TIP3 H212477 11.763 11.804 10.785 -0.0635 0.9193 1.8224 18635TIP3 OH212478 11.839 10.316 9.340 -1.0374 0.2042 -0.2845 18635TIP3 H112479 11.834 10.230 9.381 0.7341 0.1195 -0.1609 18635TIP3 H212480 11.845 10.378 9.413 -1.0386 0.3238 -0.3842 18636TIP3 OH212481 7.607 10.802 10.916 0.0658 -0.5181 0.6359 18636TIP3 H112482 7.593 10.875 10.977 3.2400 -0.2186 1.1672 18636TIP3 H212483 7.600 10.724 10.971 -1.8847 -0.5917 0.3495 18637TIP3 OH212484 10.301 5.356 10.393 -0.1393 0.1013 0.2890 18637TIP3 H112485 10.212 5.332 10.419 -0.0000 -1.6792 -0.7248 18637TIP3 H212486 10.345 5.378 10.476 -0.9262 -1.1392 1.0707 18638TIP3 OH212487 6.861 2.790 12.556 0.2280 -0.8063 1.0497 18638TIP3 H112488 6.777 2.778 12.511 0.6270 -2.6671 0.7218 18638TIP3 H212489 6.853 2.875 12.598 -0.8280 0.2541 -1.1175 18639TIP3 OH212490 5.042 2.140 12.222 0.0355 -0.4938 0.1273 18639TIP3 H112491 5.051 2.067 12.283 -2.0393 -0.9539 -0.0426 18639TIP3 H212492 5.130 2.151 12.184 0.8715 -1.5267 1.6598 18640TIP3 OH212493 3.425 10.345 11.128 0.3748 -0.6649 0.4451 18640TIP3 H112494 3.451 10.357 11.037 3.3073 -1.9475 0.9847 18640TIP3 H212495 3.386 10.258 11.131 0.2526 -0.6110 0.4040 18641TIP3 OH212496 7.289 3.343 10.193 -0.1331 -0.1744 0.6028 18641TIP3 H112497 7.350 3.303 10.254 0.8341 -0.2241 -0.3693 18641TIP3 H212498 7.338 3.415 10.153 -0.4801 -0.6001 -0.6529 18642TIP3 OH212499 2.254 11.425 12.971 -0.1078 -0.1456 -0.1217 18642TIP3 H112500 2.195 11.353 12.994 1.1834 -1.9430 -2.0674 18642TIP3 H212501 2.228 11.451 12.883 1.8664 -0.9127 -0.9782 18643TIP3 OH212502 7.546 8.546 11.323 -0.3528 -0.4288 -0.4047 18643TIP3 H112503 7.587 8.460 11.311 1.8802 0.5885 -0.4534 18643TIP3 H212504 7.545 8.558 11.418 -1.1384 -0.7094 -0.3719 18644TIP3 OH212505 1.175 11.560 10.620 0.1387 0.3566 0.4144 18644TIP3 H112506 1.174 11.638 10.565 1.6371 1.5301 1.9494 18644TIP3 H212507 1.107 11.576 10.685 0.3428 0.3071 0.6389 18645TIP3 OH212508 9.738 9.724 12.057 -0.2175 -0.2342 0.1015 18645TIP3 H112509 9.732 9.795 11.994 -0.0280 -0.3504 -0.0528 18645TIP3 H212510 9.723 9.765 12.142 -3.5996 -0.5464 -0.2104 18646TIP3 OH212511 3.931 6.595 4.225 -0.1029 0.0526 -0.7635 18646TIP3 H112512 3.966 6.602 4.314 -1.5113 0.0834 -0.1718 18646TIP3 H212513 3.974 6.519 4.188 2.2882 1.3963 -0.9369 18647TIP3 OH212514 8.729 11.881 1.423 -0.5489 -0.0738 -0.3203 18647TIP3 H112515 8.676 11.886 1.343 0.7555 -0.6114 -1.2422 18647TIP3 H212516 8.781 11.802 1.412 -0.4994 -0.2674 1.1716 18648TIP3 OH212517 2.737 11.303 5.230 -0.0667 -0.1699 0.5195 18648TIP3 H112518 2.770 11.361 5.162 -0.1595 -0.5196 0.1779 18648TIP3 H212519 2.657 11.266 5.194 -1.3368 1.2924 1.6474 18649TIP3 OH212520 2.098 7.267 2.908 0.2299 -0.4614 -0.1613 18649TIP3 H112521 2.019 7.317 2.931 1.0108 0.8924 -0.3545 18649TIP3 H212522 2.158 7.332 2.872 0.3650 -1.9314 -2.8360 18650TIP3 OH212523 4.576 5.897 8.767 -0.0865 0.5612 -0.1215 18650TIP3 H112524 4.646 5.871 8.828 -0.9328 0.8902 1.0191 18650TIP3 H212525 4.587 5.837 8.693 -0.2629 -1.2288 1.2269 18651TIP3 OH212526 4.200 2.681 9.537 0.1742 0.5060 -0.2750 18651TIP3 H112527 4.257 2.747 9.498 -0.8246 1.3243 -0.3834 18651TIP3 H212528 4.239 2.664 9.623 2.3532 -1.2630 -1.4949 18652TIP3 OH212529 2.772 9.019 10.155 0.3277 0.1889 0.0861 18652TIP3 H112530 2.733 9.086 10.100 1.7909 0.2092 -0.9769 18652TIP3 H212531 2.855 8.998 10.112 1.2216 -0.2584 1.9397 18653TIP3 OH212532 8.907 2.036 3.551 -0.0152 -0.4211 0.1284 18653TIP3 H112533 8.962 2.114 3.542 1.5444 -1.4629 0.2152 18653TIP3 H212534 8.923 1.986 3.471 0.1429 -1.3399 0.7206 18654TIP3 OH212535 2.719 5.270 0.334 -0.5630 0.6536 -0.3385 18654TIP3 H112536 2.703 5.322 0.413 0.2629 -1.2323 1.1400 18654TIP3 H212537 2.776 5.199 0.363 0.6703 0.4859 -2.8882 18655TIP3 OH212538 7.608 7.770 3.056 0.4199 0.0289 0.2328 18655TIP3 H112539 7.639 7.834 3.121 0.1952 0.3659 0.0091 18655TIP3 H212540 7.660 7.691 3.074 0.6029 0.2296 0.5982 18656TIP3 OH212541 6.473 9.851 1.369 -0.2632 -0.1446 -0.4211 18656TIP3 H112542 6.443 9.942 1.364 0.6173 0.1019 -2.1364 18656TIP3 H212543 6.519 9.846 1.452 1.4198 1.6098 -1.1439 18657TIP3 OH212544 11.301 2.631 3.962 -0.6049 0.3448 -0.1818 18657TIP3 H112545 11.237 2.631 4.032 1.1144 2.6472 1.5438 18657TIP3 H212546 11.361 2.560 3.985 -1.1152 -0.1685 -0.4172 18658TIP3 OH212547 1.224 9.394 11.656 0.3507 0.2242 -0.2468 18658TIP3 H112548 1.219 9.306 11.618 0.3317 -0.1102 0.5152 18658TIP3 H212549 1.163 9.391 11.731 0.5493 0.8040 -0.0592 18659TIP3 OH212550 5.817 8.884 1.687 -0.0591 0.0078 -0.3804 18659TIP3 H112551 5.785 8.892 1.776 -0.0763 -1.5926 -0.2241 18659TIP3 H212552 5.911 8.906 1.693 0.0981 -0.7879 0.1608 18660TIP3 OH212553 0.166 10.457 3.491 -0.5802 0.6928 0.5478 18660TIP3 H112554 0.127 10.438 3.577 2.1128 0.5794 1.8618 18660TIP3 H212555 0.147 10.550 3.477 -1.4677 0.5968 1.0272 18661TIP3 OH212556 0.861 8.017 10.186 0.7657 -0.9375 -0.7913 18661TIP3 H112557 0.827 7.999 10.273 -0.2388 -0.1931 -1.0166 18661TIP3 H212558 0.907 7.937 10.161 -0.6224 -1.9013 -0.3745 18662TIP3 OH212559 8.929 7.255 2.951 0.1980 0.1172 0.6957 18662TIP3 H112560 8.978 7.336 2.937 1.2833 -0.5202 0.7269 18662TIP3 H212561 8.928 7.212 2.865 -0.4390 0.1869 0.6607 18663TIP3 OH212562 0.121 11.784 10.419 0.2844 -0.0866 0.0551 18663TIP3 H112563 0.143 11.848 10.488 0.4776 -1.3387 1.1896 18663TIP3 H212564 0.206 11.758 10.383 0.4287 -1.7445 1.5077 18664TIP3 OH212565 10.030 8.574 0.700 0.0399 -0.6223 0.0912 18664TIP3 H112566 10.080 8.558 0.620 -0.2454 0.2542 -0.2713 18664TIP3 H212567 10.094 8.566 0.770 -0.0648 -3.4124 0.0102 18665TIP3 OH212568 7.616 3.334 12.574 0.5472 -0.4972 -0.0445 18665TIP3 H112569 7.580 3.286 12.499 -0.5055 0.1331 0.0444 18665TIP3 H212570 7.703 3.363 12.543 0.2282 -0.4513 -0.9433 18666TIP3 OH212571 5.331 0.618 8.756 -0.1562 -0.2961 -0.1581 18666TIP3 H112572 5.298 0.637 8.668 -2.1641 1.8814 0.9662 18666TIP3 H212573 5.412 0.669 8.763 -0.6624 0.5543 -0.3398 18667TIP3 OH212574 3.287 0.294 10.367 -0.0890 0.0516 0.1382 18667TIP3 H112575 3.276 0.346 10.288 0.8335 1.2127 0.7333 18667TIP3 H212576 3.323 0.211 10.337 -2.4948 -0.6985 -0.9350 18668TIP3 OH212577 7.839 3.120 11.028 -0.3960 -0.0503 -0.3792 18668TIP3 H112578 7.818 3.162 10.945 1.0157 -0.1634 -0.8201 18668TIP3 H212579 7.867 3.192 11.085 2.5249 -0.3288 -1.2946 18669TIP3 OH212580 0.233 0.368 9.223 -0.7870 0.0415 -0.3729 18669TIP3 H112581 0.137 0.371 9.221 -0.7746 0.2957 -2.3297 18669TIP3 H212582 0.258 0.361 9.131 1.0424 -1.5231 0.1860 18670TIP3 OH212583 4.885 7.848 3.123 0.1178 -0.0655 0.2908 18670TIP3 H112584 4.892 7.786 3.196 0.7840 0.1298 0.4044 18670TIP3 H212585 4.879 7.934 3.165 0.5254 0.0484 0.1262 18671TIP3 OH212586 11.581 4.741 9.684 0.5849 0.4314 0.1389 18671TIP3 H112587 11.670 4.755 9.651 0.6694 0.1456 0.2507 18671TIP3 H212588 11.593 4.695 9.767 0.3226 0.2482 0.0742 18672TIP3 OH212589 2.879 2.631 11.161 -0.4845 0.1705 0.5042 18672TIP3 H112590 2.864 2.651 11.069 1.2843 -0.4174 0.0564 18672TIP3 H212591 2.809 2.570 11.184 0.0923 -1.1408 -0.9950 18673TIP3 OH212592 10.420 10.061 1.127 0.7672 -0.4028 -1.0527 18673TIP3 H112593 10.453 10.135 1.075 0.0214 0.7302 0.0346 18673TIP3 H212594 10.494 10.036 1.183 1.0446 -0.5420 -1.4768 18674TIP3 OH212595 11.536 1.879 4.209 0.1121 0.3761 -0.6186 18674TIP3 H112596 11.478 1.840 4.144 -0.0825 0.1999 -0.3434 18674TIP3 H212597 11.581 1.805 4.250 -0.2012 0.4414 -0.1469 18675TIP3 OH212598 7.848 5.459 12.233 0.1354 0.2774 0.1484 18675TIP3 H112599 7.927 5.425 12.190 -1.2999 -2.5442 -0.5528 18675TIP3 H212600 7.832 5.397 12.305 -1.9612 0.1631 -0.3630 18676TIP3 OH212601 9.322 5.521 4.225 0.2010 -0.0305 -0.1497 18676TIP3 H112602 9.383 5.462 4.269 -0.7056 -0.5526 0.4434 18676TIP3 H212603 9.252 5.464 4.193 1.1654 0.2047 -2.9861 18677TIP3 OH212604 2.152 1.409 11.747 0.1647 -0.2695 -0.2453 18677TIP3 H112605 2.137 1.331 11.802 -0.8208 -0.9819 -1.4678 18677TIP3 H212606 2.065 1.447 11.737 0.1621 -0.7111 -2.1081 18678TIP3 OH212607 6.400 6.288 12.075 0.7076 -0.1394 -0.1220 18678TIP3 H112608 6.374 6.381 12.077 -1.0091 -0.5606 1.8771 18678TIP3 H212609 6.480 6.285 12.127 -0.5097 -0.0014 1.9017 18679TIP3 OH212610 1.370 10.660 2.277 -0.1577 -0.3181 0.0255 18679TIP3 H112611 1.282 10.650 2.241 -0.4096 0.9113 0.2541 18679TIP3 H212612 1.408 10.732 2.228 0.9183 -1.1478 -0.3927 18680TIP3 OH212613 2.758 7.189 12.594 -0.2380 0.2932 -0.1727 18680TIP3 H112614 2.703 7.176 12.517 1.4560 0.8583 -1.5513 18680TIP3 H212615 2.821 7.256 12.566 0.5058 0.3975 1.6703 18681TIP3 OH212616 4.144 7.672 12.354 -0.5804 1.1736 0.1177 18681TIP3 H112617 4.176 7.750 12.400 -0.3763 0.9426 0.3689 18681TIP3 H212618 4.060 7.653 12.395 0.1256 0.2838 1.2042 18682TIP3 OH212619 8.038 6.239 8.969 -0.7491 0.6934 -0.3035 18682TIP3 H112620 7.986 6.159 8.978 0.1439 -0.1229 -1.8574 18682TIP3 H212621 8.000 6.284 8.894 1.0701 -0.2527 -1.9081 18683TIP3 OH212622 3.780 11.524 8.948 0.2028 0.1793 -0.0090 18683TIP3 H112623 3.735 11.566 9.022 -0.7059 1.6056 -1.3136 18683TIP3 H212624 3.774 11.430 8.967 -4.5726 0.0992 -0.6306 18684TIP3 OH212625 3.976 1.216 9.186 -0.1448 0.4375 -0.0145 18684TIP3 H112626 3.894 1.168 9.173 0.0488 0.3469 -1.0352 18684TIP3 H212627 3.967 1.293 9.129 1.0587 -0.3220 -1.2877 18685TIP3 OH212628 2.149 5.363 12.887 -0.2096 0.0204 -0.1390 18685TIP3 H112629 2.113 5.431 12.943 0.3132 -0.0358 0.2801 18685TIP3 H212630 2.222 5.406 12.841 0.2251 -0.2938 0.2493 18686TIP3 OH212631 9.741 8.271 9.411 0.4952 0.3804 0.6377 18686TIP3 H112632 9.782 8.185 9.420 0.4680 0.0301 -1.8906 18686TIP3 H212633 9.813 8.328 9.384 -0.1980 0.1625 -1.9572 18687TIP3 OH212634 11.573 9.061 3.969 -0.5821 -0.2233 0.1693 18687TIP3 H112635 11.541 8.991 4.026 -2.3767 0.2384 -0.1902 18687TIP3 H212636 11.569 9.024 3.881 0.1799 -0.2397 0.1323 18688TIP3 OH212637 7.436 10.953 3.210 -0.4107 -0.3202 -0.1596 18688TIP3 H112638 7.453 10.938 3.117 1.4327 2.3736 -0.3571 18688TIP3 H212639 7.392 11.038 3.212 -0.2104 -0.2355 1.4451 18689TIP3 OH212640 10.523 11.539 12.022 0.3621 -0.0440 0.1133 18689TIP3 H112641 10.520 11.623 12.067 1.2736 0.4151 -0.6652 18689TIP3 H212642 10.584 11.486 12.074 -1.6221 -0.9314 1.7092 18690TIP3 OH212643 11.117 3.854 10.235 -0.0186 -0.5058 -0.5512 18690TIP3 H112644 11.116 3.820 10.325 -0.5153 -1.0820 -0.7699 18690TIP3 H212645 11.207 3.886 10.223 -0.4059 1.2656 0.7578 18691TIP3 OH212646 4.327 11.644 12.766 0.7255 0.4174 0.5318 18691TIP3 H112647 4.301 11.718 12.822 1.0936 1.6796 -0.9119 18691TIP3 H212648 4.279 11.657 12.684 2.6665 0.4605 -0.6544 18692TIP3 OH212649 11.249 4.295 9.602 -0.2970 -0.0124 0.0272 18692TIP3 H112650 11.160 4.262 9.592 -0.7415 1.1778 -0.2395 18692TIP3 H212651 11.265 4.294 9.696 0.0410 -1.7594 -0.0254 18693TIP3 OH212652 4.438 9.540 11.571 0.3486 -0.1259 0.7386 18693TIP3 H112653 4.410 9.512 11.658 2.1107 1.6345 1.9867 18693TIP3 H212654 4.372 9.604 11.544 -0.5883 -1.1912 0.4120 18694TIP3 OH212655 1.107 2.462 0.702 0.0236 -0.1085 0.2548 18694TIP3 H112656 1.168 2.458 0.628 0.0124 1.2027 0.1507 18694TIP3 H212657 1.162 2.451 0.779 0.0783 -1.1825 0.0745 18695TIP3 OH212658 3.728 5.379 9.562 0.1197 -0.5133 0.0399 18695TIP3 H112659 3.743 5.305 9.503 -0.7186 0.7171 -1.8045 18695TIP3 H212660 3.779 5.451 9.525 -0.0724 0.1848 1.0889 18696TIP3 OH212661 9.513 10.997 3.752 -0.1545 -0.3753 0.0400 18696TIP3 H112662 9.608 10.986 3.758 0.3401 2.8127 -0.2460 18696TIP3 H212663 9.492 11.061 3.821 -1.3772 2.1428 -2.4730 18697TIP3 OH212664 3.940 7.347 2.873 0.5978 -0.0188 -0.0472 18697TIP3 H112665 3.859 7.388 2.903 0.9605 1.7368 -1.3517 18697TIP3 H212666 4.006 7.415 2.882 1.4893 -0.7268 -1.0730 18698TIP3 OH212667 9.418 7.777 10.350 -0.2258 0.4078 -0.5621 18698TIP3 H112668 9.377 7.762 10.265 -2.5715 -1.9884 0.8317 18698TIP3 H212669 9.379 7.711 10.408 2.6526 0.6873 1.9697 18699TIP3 OH212670 0.524 2.015 8.906 0.1518 0.3786 -0.2883 18699TIP3 H112671 0.502 2.108 8.903 1.9089 0.8045 -1.3842 18699TIP3 H212672 0.553 2.000 8.996 -2.6019 0.2110 0.6668 18700TIP3 OH212673 10.394 5.651 12.519 -0.1994 0.6798 -0.0666 18700TIP3 H112674 10.487 5.627 12.526 -0.1391 0.9569 0.1244 18700TIP3 H212675 10.389 5.737 12.561 -0.6436 0.4194 0.4148 18701TIP3 OH212676 0.910 4.079 11.644 0.1715 -0.1767 -0.1612 18701TIP3 H112677 0.880 4.120 11.726 -0.2796 0.5259 -0.6700 18701TIP3 H212678 0.908 3.985 11.663 -0.3135 -0.0437 0.5083 18702TIP3 OH212679 0.512 9.437 0.178 -0.1332 -0.2089 0.0370 18702TIP3 H112680 0.428 9.393 0.165 -0.8840 1.2501 -0.2443 18702TIP3 H212681 0.559 9.423 0.096 -0.2022 -0.8202 0.1006 18703TIP3 OH212682 4.839 0.149 11.398 0.6881 -0.0760 -0.1673 18703TIP3 H112683 4.920 0.192 11.425 2.7663 -2.3672 -2.2529 18703TIP3 H212684 4.836 0.160 11.303 -2.7218 1.8410 0.0013 18704TIP3 OH212685 1.532 1.166 4.047 -0.3243 0.1420 -0.0118 18704TIP3 H112686 1.512 1.257 4.066 1.0221 0.8907 -1.8415 18704TIP3 H212687 1.608 1.146 4.102 0.6691 0.8236 -1.0828 18705TIP3 OH212688 0.860 6.072 8.531 0.3599 0.7953 -0.3376 18705TIP3 H112689 0.895 6.016 8.600 -1.2170 -2.1074 -1.7075 18705TIP3 H212690 0.784 6.114 8.571 1.3695 1.7710 0.6139 18706TIP3 OH212691 2.306 6.316 0.727 0.3328 -0.2822 0.5204 18706TIP3 H112692 2.213 6.298 0.733 0.5816 -1.4987 1.0832 18706TIP3 H212693 2.345 6.261 0.795 1.6129 -0.9374 -0.7007 18707TIP3 OH212694 8.613 11.642 0.219 0.1541 -0.4388 -0.1738 18707TIP3 H112695 8.559 11.682 0.152 -1.7049 -2.0624 0.2811 18707TIP3 H212696 8.552 11.592 0.273 1.8666 -0.8452 1.4969 18708TIP3 OH212697 6.796 2.926 1.087 0.1957 -0.3365 0.1185 18708TIP3 H112698 6.881 2.957 1.117 -0.1955 0.7138 0.2220 18708TIP3 H212699 6.813 2.841 1.048 1.1526 -0.5285 0.9029 18709TIP3 OH212700 6.964 5.760 0.209 0.4247 0.4664 -0.7222 18709TIP3 H112701 7.019 5.699 0.257 0.0520 0.7609 0.0990 18709TIP3 H212702 6.893 5.782 0.270 -0.0558 0.8583 -1.4011 18710TIP3 OH212703 0.905 3.297 1.748 -0.3045 0.3374 -0.1604 18710TIP3 H112704 0.876 3.387 1.731 0.1287 0.1384 -2.3045 18710TIP3 H212705 0.827 3.243 1.732 -0.8683 0.3404 2.1897 18711TIP3 OH212706 8.693 5.750 2.673 -0.1852 -0.0381 0.4352 18711TIP3 H112707 8.639 5.672 2.667 2.9992 -2.3351 -1.5894 18711TIP3 H212708 8.692 5.773 2.766 -1.3443 -2.4009 1.0759 18712TIP3 OH212709 2.054 2.372 3.038 -0.1647 -0.3896 0.6032 18712TIP3 H112710 2.098 2.435 3.095 -0.6335 -0.4332 1.0255 18712TIP3 H212711 2.037 2.420 2.957 -1.5777 0.4158 1.3425 18713TIP3 OH212712 4.573 6.671 11.728 -0.2252 0.3862 -0.1082 18713TIP3 H112713 4.485 6.670 11.692 0.5191 2.2980 -2.1450 18713TIP3 H212714 4.619 6.602 11.681 -0.3330 0.0652 0.2444 18714TIP3 OH212715 1.117 2.818 11.080 0.2101 -0.0031 0.5430 18714TIP3 H112716 1.199 2.859 11.052 -0.0808 -0.7812 -1.6737 18714TIP3 H212717 1.144 2.740 11.128 0.7857 -0.0164 0.2087 18715TIP3 OH212718 9.252 2.790 9.760 -0.0357 -0.5486 0.6303 18715TIP3 H112719 9.282 2.774 9.849 -0.4679 -0.4835 0.7894 18715TIP3 H212720 9.173 2.736 9.751 0.5598 -1.3418 -0.0420 18716TIP3 OH212721 4.214 1.538 9.477 0.4179 -0.5399 0.2730 18716TIP3 H112722 4.277 1.539 9.405 0.2383 -2.1295 0.0652 18716TIP3 H212723 4.217 1.627 9.512 0.2056 0.4208 -1.9500 18717TIP3 OH212724 9.890 5.617 10.174 0.2821 -0.0768 -0.0462 18717TIP3 H112725 9.799 5.592 10.160 0.3780 0.0445 -0.9471 18717TIP3 H212726 9.895 5.641 10.267 -0.5912 -0.1120 0.0131 18718TIP3 OH212727 11.261 7.936 8.507 -0.4239 0.2475 -0.7265 18718TIP3 H112728 11.251 8.028 8.484 1.2003 0.4467 -0.7974 18718TIP3 H212729 11.313 7.899 8.436 0.9153 -0.1543 0.4105 18719TIP3 OH212730 8.057 11.185 1.466 -0.2369 0.5616 0.3822 18719TIP3 H112731 8.029 11.213 1.379 -1.0154 0.5667 0.6277 18719TIP3 H212732 8.007 11.239 1.526 -0.9734 -0.5920 0.8502 18720TIP3 OH212733 8.346 11.532 9.594 -0.4964 0.1742 0.2089 18720TIP3 H112734 8.359 11.488 9.510 -2.0096 -0.4908 0.2980 18720TIP3 H212735 8.252 11.549 9.599 -0.3669 0.6745 1.5409 18721TIP3 OH212736 7.750 8.188 10.596 0.5591 0.6404 -0.2347 18721TIP3 H112737 7.731 8.102 10.636 -1.3631 0.3614 -1.5870 18721TIP3 H212738 7.696 8.249 10.646 1.3456 0.9781 0.2282 18722TIP3 OH212739 2.119 5.043 2.239 0.2620 -0.0253 0.2119 18722TIP3 H112740 2.114 4.956 2.278 0.3434 -0.3916 -0.5884 18722TIP3 H212741 2.200 5.042 2.189 0.4164 0.6174 0.4369 18723TIP3 OH212742 9.347 8.166 1.470 -0.3407 1.0637 -0.6606 18723TIP3 H112743 9.340 8.077 1.436 -0.0444 0.3832 0.9509 18723TIP3 H212744 9.433 8.196 1.443 -0.6899 1.1202 -1.7542 18724TIP3 OH212745 9.220 3.843 7.820 -0.1329 0.3985 -0.2703 18724TIP3 H112746 9.142 3.827 7.872 0.0082 -1.4475 -0.5567 18724TIP3 H212747 9.233 3.938 7.824 -1.4920 0.5616 1.0417 18725TIP3 OH212748 11.155 11.294 11.046 -0.6811 -0.0119 -0.2616 18725TIP3 H112749 11.110 11.210 11.038 -1.5625 0.4258 -0.0257 18725TIP3 H212750 11.086 11.360 11.038 -0.0922 0.6832 0.1826 18726TIP3 OH212751 3.313 2.482 9.229 0.0732 0.1308 -0.1289 18726TIP3 H112752 3.270 2.485 9.144 -1.5314 -1.5128 0.5744 18726TIP3 H212753 3.406 2.475 9.208 -0.0980 1.6765 -1.6890 18727TIP3 OH212754 0.658 5.398 0.724 -0.1724 0.5530 0.3671 18727TIP3 H112755 0.716 5.424 0.652 -0.2733 0.7280 0.3469 18727TIP3 H212756 0.711 5.340 0.778 -0.5185 -0.7058 -0.5862 18728TIP3 OH212757 2.513 5.925 2.347 0.1041 0.5975 0.3565 18728TIP3 H112758 2.583 5.932 2.282 -0.0222 -1.5867 -0.1044 18728TIP3 H212759 2.528 5.998 2.407 2.7293 0.2808 0.2056 18729TIP3 OH212760 2.324 7.761 1.786 0.1071 0.1012 0.0305 18729TIP3 H112761 2.356 7.716 1.864 -0.5822 1.8357 1.3795 18729TIP3 H212762 2.229 7.750 1.790 0.0599 0.2770 -0.5254 18730TIP3 OH212763 8.837 5.136 9.346 -0.3500 0.5478 -0.0074 18730TIP3 H112764 8.909 5.146 9.409 -0.2719 -1.0137 0.1711 18730TIP3 H212765 8.852 5.207 9.283 -0.0172 1.7147 1.3033 18731TIP3 OH212766 7.718 7.696 4.293 0.0480 -0.1218 -0.2810 18731TIP3 H112767 7.785 7.636 4.323 -0.2787 -1.5442 -2.2307 18731TIP3 H212768 7.737 7.709 4.200 -0.2385 2.3718 -0.0675 18732TIP3 OH212769 2.943 1.711 3.690 -0.8075 0.1151 -0.3198 18732TIP3 H112770 2.875 1.724 3.757 -0.7371 -0.1657 -0.1919 18732TIP3 H212771 2.910 1.758 3.613 -0.4552 1.2294 0.1901 18733TIP3 OH212772 3.803 5.596 3.305 -0.0108 0.7274 -0.0735 18733TIP3 H112773 3.852 5.662 3.256 0.8989 -0.0387 -0.2160 18733TIP3 H212774 3.868 5.530 3.329 -0.9565 -0.2911 -0.2274 18734TIP3 OH212775 10.323 11.251 1.195 0.2256 0.1479 -0.0241 18734TIP3 H112776 10.414 11.253 1.165 0.8097 0.5913 1.6652 18734TIP3 H212777 10.320 11.177 1.256 -1.1827 -1.3822 -1.8584 18735TIP3 OH212778 9.268 6.462 12.130 0.7123 0.1478 -0.3704 18735TIP3 H112779 9.253 6.511 12.049 -2.4486 0.6886 0.4290 18735TIP3 H212780 9.238 6.373 12.110 0.8000 0.0444 -0.0476 18736TIP3 OH212781 1.612 6.352 2.232 -0.7889 0.4079 0.1358 18736TIP3 H112782 1.595 6.262 2.204 1.6322 0.3542 -1.4443 18736TIP3 H212783 1.574 6.406 2.162 0.6410 0.4606 -0.6266 18737TIP3 OH212784 7.054 10.156 12.463 -0.0143 -0.3778 0.6429 18737TIP3 H112785 7.114 10.229 12.446 -0.3323 -0.1073 0.6573 18737TIP3 H212786 7.016 10.137 12.377 0.2087 -0.6557 0.6045 18738TIP3 OH212787 2.526 2.054 2.597 -0.1725 0.1530 -0.3694 18738TIP3 H112788 2.567 1.967 2.588 1.5689 0.8165 0.6283 18738TIP3 H212789 2.432 2.036 2.599 0.1036 -1.6287 -1.0394 18739TIP3 OH212790 5.868 8.877 8.345 -0.5197 0.2416 0.0565 18739TIP3 H112791 5.841 8.968 8.356 1.2250 0.7107 0.6914 18739TIP3 H212792 5.825 8.849 8.264 -1.4431 1.4679 0.0927 18740TIP3 OH212793 1.460 5.275 12.287 0.7498 0.4032 0.0211 18740TIP3 H112794 1.531 5.288 12.224 1.1932 1.2078 0.6698 18740TIP3 H212795 1.495 5.306 12.370 -0.8725 2.3433 0.0741 18741TIP3 OH212796 11.274 0.950 9.547 0.2422 0.4490 0.3192 18741TIP3 H112797 11.346 1.003 9.581 0.3483 1.5923 -1.5476 18741TIP3 H212798 11.242 0.999 9.471 -1.7158 -0.6416 0.3701 18742TIP3 OH212799 11.266 8.183 9.992 0.0159 0.2783 -0.4715 18742TIP3 H112800 11.247 8.275 10.011 -1.3728 0.1566 -1.0972 18742TIP3 H212801 11.309 8.151 10.071 -1.6234 0.8769 0.7294 18743TIP3 OH212802 1.486 0.295 10.094 0.5657 0.4374 -0.3074 18743TIP3 H112803 1.464 0.305 10.002 1.3964 0.6714 -0.4860 18743TIP3 H212804 1.422 0.350 10.140 0.8635 1.2383 -0.8243 18744TIP3 OH212805 0.958 1.291 0.167 -1.1992 -0.6170 -0.2935 18744TIP3 H112806 0.882 1.295 0.224 -1.4015 -2.5643 -0.3597 18744TIP3 H212807 0.987 1.200 0.172 1.2499 0.0860 -0.1167 18745TIP3 OH212808 6.461 6.465 0.598 0.0213 0.2091 -0.1813 18745TIP3 H112809 6.544 6.475 0.552 0.4693 0.3730 0.6649 18745TIP3 H212810 6.484 6.428 0.683 -0.8729 -0.7309 -0.3231 18746TIP3 OH212811 1.476 7.047 0.153 0.4765 -0.1636 0.8193 18746TIP3 H112812 1.569 7.033 0.139 0.6591 1.0261 0.7508 18746TIP3 H212813 1.436 7.030 0.067 0.5378 -1.2736 0.9948 18747TIP3 OH212814 9.539 9.565 11.907 -0.4730 -0.0827 -0.2986 18747TIP3 H112815 9.490 9.571 11.989 -1.8832 -0.5820 -1.0774 18747TIP3 H212816 9.611 9.628 11.918 -0.0936 -0.7707 1.6531 18748TIP3 OH212817 9.370 7.170 10.541 0.3909 0.5611 -0.5134 18748TIP3 H112818 9.436 7.107 10.568 -0.3456 -0.4183 -0.9242 18748TIP3 H212819 9.296 7.116 10.513 -1.4066 1.6381 1.9010 18749TIP3 OH212820 0.709 3.307 10.302 -0.0263 0.0597 0.1085 18749TIP3 H112821 0.727 3.348 10.218 0.8831 -0.3724 0.0790 18749TIP3 H212822 0.722 3.376 10.367 -0.7447 0.3965 -0.0983 18750TIP3 OH212823 8.554 6.697 9.997 -0.4234 0.0261 0.2479 18750TIP3 H112824 8.587 6.760 10.061 -0.5021 0.0452 0.2692 18750TIP3 H212825 8.603 6.617 10.015 0.8519 0.5296 -0.8136 18751TIP3 OH212826 6.263 10.823 10.680 -0.1469 0.0200 -0.2269 18751TIP3 H112827 6.346 10.781 10.704 0.2426 1.7807 1.9157 18751TIP3 H212828 6.196 10.758 10.700 0.5050 -0.0627 2.0156 18752TIP3 OH212829 4.912 6.348 11.131 0.2325 -0.0883 0.0006 18752TIP3 H112830 4.885 6.309 11.214 1.5344 0.7669 0.8459 18752TIP3 H212831 4.928 6.440 11.151 -0.9310 0.4924 -1.5571 18753TIP3 OH212832 0.638 4.753 9.571 -0.4449 -0.0444 -0.4036 18753TIP3 H112833 0.691 4.739 9.492 -2.0085 2.0193 -1.9472 18753TIP3 H212834 0.570 4.814 9.543 -0.2132 1.9812 2.9379 18754TIP3 OH212835 5.985 3.028 0.315 0.6525 0.3279 -0.4918 18754TIP3 H112836 5.993 3.122 0.306 -2.7659 0.8779 0.6486 18754TIP3 H212837 6.021 3.009 0.402 2.4663 0.3351 -1.2119 18755TIP3 OH212838 2.512 11.046 4.562 -0.0606 -0.7963 0.5219 18755TIP3 H112839 2.467 11.044 4.478 1.7151 -1.1288 -0.4819 18755TIP3 H212840 2.584 11.108 4.550 1.3612 -2.2419 1.1450 18756TIP3 OH212841 0.166 8.935 3.472 0.0824 0.2446 0.3011 18756TIP3 H112842 0.129 8.848 3.486 -1.3439 0.9077 0.9534 18756TIP3 H212843 0.096 8.983 3.428 1.3322 0.7070 -1.2759 18757TIP3 OH212844 1.005 1.756 11.008 -0.5218 -0.0323 0.2737 18757TIP3 H112845 0.977 1.722 10.923 -2.0334 0.2524 0.6203 18757TIP3 H212846 1.068 1.692 11.040 0.8967 0.4023 -1.5105 18758TIP3 OH212847 11.548 6.509 11.485 0.0213 0.1906 0.0588 18758TIP3 H112848 11.579 6.550 11.566 -0.3358 0.6395 -0.0279 18758TIP3 H212849 11.602 6.430 11.476 0.1097 0.1711 0.6965 18759TIP3 OH212850 7.894 1.091 12.715 0.5579 0.0421 0.7217 18759TIP3 H112851 7.815 1.116 12.667 0.7622 0.4451 0.5932 18759TIP3 H212852 7.882 1.130 12.802 1.1760 1.1733 0.3195 18760TIP3 OH212853 6.119 9.515 10.091 0.7216 0.1169 0.0078 18760TIP3 H112854 6.163 9.490 10.010 -0.2193 -0.6474 -0.2843 18760TIP3 H212855 6.178 9.485 10.161 1.7697 1.2020 -0.3593 18761TIP3 OH212856 4.307 7.381 12.363 0.4117 -0.1543 0.4044 18761TIP3 H112857 4.229 7.413 12.410 -0.1787 -1.2092 0.1871 18761TIP3 H212858 4.274 7.358 12.277 0.9969 -0.5211 0.2796 18762TIP3 OH212859 9.887 9.552 8.755 -0.2086 0.3496 -0.1494 18762TIP3 H112860 9.845 9.634 8.730 1.4375 1.3628 0.2125 18762TIP3 H212861 9.921 9.516 8.673 -0.7133 0.1516 -0.2747 18763TIP3 OH212862 9.111 7.315 8.866 0.3997 0.0436 0.7021 18763TIP3 H112863 9.183 7.252 8.869 0.8147 0.5354 1.4131 18763TIP3 H212864 9.149 7.397 8.900 -0.4805 0.3192 1.0593 18764TIP3 OH212865 6.246 4.550 1.216 0.1367 0.1293 0.3804 18764TIP3 H112866 6.164 4.586 1.183 -0.0267 0.0631 0.7066 18764TIP3 H212867 6.304 4.549 1.141 0.0952 0.9292 0.3323 18765TIP3 OH212868 3.204 2.348 11.046 0.1575 -0.0592 -0.6736 18765TIP3 H112869 3.141 2.327 11.114 0.5721 -1.5739 -0.7193 18765TIP3 H212870 3.182 2.289 10.973 1.2466 -0.2078 -0.9034 18766TIP3 OH212871 2.270 5.628 11.870 0.0823 -0.2135 0.1955 18766TIP3 H112872 2.302 5.693 11.808 0.3419 -1.2079 -0.7455 18766TIP3 H212873 2.186 5.663 11.900 -0.7032 -0.2856 -1.7249 18767TIP3 OH212874 3.780 5.300 2.058 -0.3572 -0.0697 -0.1126 18767TIP3 H112875 3.718 5.369 2.083 -0.3793 -0.5416 1.2028 18767TIP3 H212876 3.731 5.245 1.997 -1.1837 -0.3485 0.7917 18768TIP3 OH212877 3.034 7.834 3.321 -0.0777 0.3552 0.6089 18768TIP3 H112878 3.098 7.838 3.250 -1.9286 -0.2710 -1.2335 18768TIP3 H212879 3.079 7.788 3.392 1.8428 0.9452 -0.1626 18769TIP3 OH212880 8.186 1.081 12.725 0.2657 -0.1746 -0.6847 18769TIP3 H112881 8.222 1.013 12.668 -1.2471 -0.7029 -1.0573 18769TIP3 H212882 8.094 1.056 12.737 -0.6304 2.3287 -1.6781 18770TIP3 OH212883 4.116 2.533 3.354 -0.5313 0.2295 0.0951 18770TIP3 H112884 4.099 2.485 3.435 0.5832 -2.0064 -0.8962 18770TIP3 H212885 4.085 2.475 3.284 -1.0208 1.8821 -1.1210 18771TIP3 OH212886 0.834 1.669 10.344 -0.1160 0.1473 -0.0089 18771TIP3 H112887 0.826 1.721 10.264 -0.8687 0.1670 0.0769 18771TIP3 H212888 0.884 1.725 10.404 -0.5016 0.5735 -0.0849 18772TIP3 OH212889 11.407 11.109 12.603 -0.2328 0.4376 -0.0863 18772TIP3 H112890 11.461 11.091 12.526 0.3334 1.5674 0.0218 18772TIP3 H212891 11.324 11.066 12.585 0.2316 -0.1481 -0.8834 18773TIP3 OH212892 1.851 9.370 2.192 -0.1978 -0.8015 -0.4404 18773TIP3 H112893 1.811 9.286 2.172 1.1273 -1.6774 0.4292 18773TIP3 H212894 1.862 9.412 2.107 -2.3908 -0.7366 -0.7607 18774TIP3 OH212895 2.940 5.627 1.598 0.5716 0.1141 -0.0952 18774TIP3 H112896 2.960 5.606 1.507 0.3837 0.1258 -0.1396 18774TIP3 H212897 2.964 5.548 1.647 -0.2080 -0.2408 -0.2709 18775TIP3 OH212898 8.405 0.379 10.470 0.7249 0.4821 -1.1809 18775TIP3 H112899 8.317 0.408 10.445 0.3640 0.6267 0.1633 18775TIP3 H212900 8.414 0.292 10.431 1.6466 2.0405 -4.8928 18776TIP3 OH212901 8.481 4.281 11.212 -0.6940 0.5523 0.1884 18776TIP3 H112902 8.511 4.306 11.124 -0.7347 0.1622 0.0644 18776TIP3 H212903 8.559 4.290 11.267 -0.5148 0.2022 -0.0046 18777TIP3 OH212904 1.791 8.580 10.574 0.0360 0.3399 -0.0581 18777TIP3 H112905 1.800 8.543 10.487 2.6512 -1.3447 0.7985 18777TIP3 H212906 1.853 8.653 10.575 0.3679 0.0617 0.4821 18778TIP3 OH212907 5.137 6.453 10.200 -0.2430 0.1995 0.0018 18778TIP3 H112908 5.172 6.541 10.209 -1.2637 0.5559 0.7049 18778TIP3 H212909 5.197 6.398 10.250 0.5060 0.4528 -0.6000 18779TIP3 OH212910 10.642 0.503 3.620 0.1622 -0.4906 -0.4228 18779TIP3 H112911 10.612 0.517 3.710 0.5975 -1.2829 -0.1416 18779TIP3 H212912 10.582 0.555 3.566 0.6966 1.0336 0.4136 18780TIP3 OH212913 6.541 5.464 8.647 -0.3115 0.2815 0.5029 18780TIP3 H112914 6.478 5.393 8.657 1.4354 -1.2654 1.0358 18780TIP3 H212915 6.529 5.518 8.726 -0.0287 -0.7817 1.2905 18781TIP3 OH212916 4.806 9.269 3.596 -0.1130 -0.0267 0.0540 18781TIP3 H112917 4.759 9.255 3.514 -0.8566 -1.3433 0.6643 18781TIP3 H212918 4.760 9.341 3.638 -0.1815 0.1694 -0.3539 18782TIP3 OH212919 0.209 5.756 3.424 -0.7136 -0.0605 -0.2122 18782TIP3 H112920 0.264 5.826 3.460 -0.4319 -0.5911 0.4174 18782TIP3 H212921 0.258 5.676 3.442 -1.3035 -0.4738 -0.4094 18783TIP3 OH212922 0.372 11.596 12.009 0.3764 -0.0497 -0.0417 18783TIP3 H112923 0.358 11.565 11.920 -0.9096 -0.6702 0.3507 18783TIP3 H212924 0.386 11.690 12.000 -1.7112 0.2315 -0.7543 18784TIP3 OH212925 3.107 3.492 4.630 -0.4927 0.0588 -0.5392 18784TIP3 H112926 3.148 3.427 4.687 -3.3581 -0.1212 1.5368 18784TIP3 H212927 3.041 3.443 4.581 -2.2697 1.2252 0.6025 18785TIP3 OH212928 4.508 7.325 1.715 0.1913 -0.0044 0.0207 18785TIP3 H112929 4.438 7.369 1.666 -0.8161 -0.3831 1.0755 18785TIP3 H212930 4.510 7.236 1.680 1.6021 0.5568 -1.4655 18786TIP3 OH212931 7.821 0.463 1.181 -0.5146 -0.0943 -0.6271 18786TIP3 H112932 7.769 0.526 1.232 3.1038 1.2949 1.7433 18786TIP3 H212933 7.790 0.377 1.210 0.2578 0.6504 2.9581 18787TIP3 OH212934 6.273 0.142 9.707 -0.1046 -0.7123 0.5849 18787TIP3 H112935 6.362 0.177 9.706 0.5431 -2.2393 -0.9140 18787TIP3 H212936 6.278 0.061 9.655 -2.2662 -1.0968 0.8559 18788TIP3 OH212937 9.127 11.641 1.736 -0.9360 0.0093 -0.3765 18788TIP3 H112938 9.140 11.645 1.641 -1.4617 -0.7812 -0.4919 18788TIP3 H212939 9.107 11.731 1.761 2.4299 0.9193 -0.4876 18789TIP3 OH212940 9.992 9.373 11.046 0.0425 0.3741 0.0284 18789TIP3 H112941 9.908 9.339 11.075 0.1702 0.1053 0.0845 18789TIP3 H212942 10.051 9.361 11.121 0.4542 -0.6159 -0.4299 18790TIP3 OH212943 0.977 11.512 12.589 0.2124 -0.7803 -0.3295 18790TIP3 H112944 1.005 11.497 12.498 0.8238 -1.2485 -0.0783 18790TIP3 H212945 1.059 11.522 12.637 -0.1322 0.3931 0.0285 18791TIP3 OH212946 5.191 0.883 11.106 -0.1386 -0.0671 -0.3874 18791TIP3 H112947 5.193 0.930 11.022 0.7803 1.3314 0.3711 18791TIP3 H212948 5.098 0.871 11.124 -0.3658 0.2552 -1.2700 18792TIP3 OH212949 0.533 0.999 10.397 -0.3482 -0.3718 -0.1707 18792TIP3 H112950 0.567 1.041 10.318 -0.7269 -0.5299 -0.4187 18792TIP3 H212951 0.510 1.072 10.455 -0.0961 -0.2565 -0.2156 18793TIP3 OH212952 5.703 10.115 11.319 0.4733 -0.2740 -0.0319 18793TIP3 H112953 5.612 10.123 11.349 0.2882 0.6702 -0.8006 18793TIP3 H212954 5.751 10.178 11.372 -0.0408 2.2285 -2.3392 18794TIP3 OH212955 1.881 8.512 4.316 0.1356 0.0791 -0.1694 18794TIP3 H112956 1.954 8.575 4.316 0.4970 -0.3221 -1.0390 18794TIP3 H212957 1.862 8.497 4.408 0.6438 0.7797 0.0581 18795TIP3 OH212958 1.002 7.607 4.813 -0.1632 0.2999 0.5776 18795TIP3 H112959 0.988 7.608 4.908 2.7883 -1.6815 1.1630 18795TIP3 H212960 1.071 7.672 4.799 -2.3239 2.4877 -0.7026 18796TIP3 OH212961 2.635 11.394 8.915 -0.1585 0.1299 -0.1237 18796TIP3 H112962 2.655 11.468 8.858 -1.5340 -0.5518 -1.5548 18796TIP3 H212963 2.547 11.367 8.889 -0.3670 -0.9429 1.5529 18797TIP3 OH212964 9.957 4.277 11.849 0.2721 0.5375 0.2749 18797TIP3 H112965 9.862 4.284 11.858 0.0990 -0.2881 -0.7763 18797TIP3 H212966 9.988 4.368 11.848 -0.4113 0.8003 1.3665 18798TIP3 OH212967 7.417 11.227 8.394 -0.2950 0.1981 0.2577 18798TIP3 H112968 7.481 11.298 8.407 -0.2598 0.4985 -1.3683 18798TIP3 H212969 7.435 11.166 8.466 1.7874 0.3047 -0.0927 18799TIP3 OH212970 3.022 7.967 0.676 -0.0909 -0.0593 -0.3293 18799TIP3 H112971 2.986 8.050 0.707 -1.0181 -0.5424 -0.0840 18799TIP3 H212972 2.978 7.901 0.729 2.0842 -0.6275 0.9073 18800TIP3 OH212973 6.205 6.365 3.052 0.0083 -0.3792 -0.2748 18800TIP3 H112974 6.117 6.389 3.080 0.1977 -0.3934 0.3319 18800TIP3 H212975 6.243 6.320 3.127 1.1850 1.2553 0.1689 18801TIP3 OH212976 10.110 11.390 2.141 -0.5602 -0.1871 0.4239 18801TIP3 H112977 10.024 11.354 2.119 -1.0354 1.9740 -1.5815 18801TIP3 H212978 10.120 11.371 2.234 -3.2228 -0.4414 0.7405 18802TIP3 OH212979 8.268 1.028 2.824 0.3275 0.2147 -0.1945 18802TIP3 H112980 8.241 0.990 2.741 1.4408 -0.1417 -0.3981 18802TIP3 H212981 8.206 0.991 2.888 -0.1029 -0.0396 -0.7512 18803TIP3 OH212982 11.457 10.324 12.731 -0.1466 -0.4163 0.3055 18803TIP3 H112983 11.478 10.287 12.817 0.7979 -1.0561 -0.1684 18803TIP3 H212984 11.368 10.356 12.739 -0.7454 -2.1107 1.0138 18804TIP3 OH212985 3.981 6.319 0.087 -0.7463 -0.1007 0.4273 18804TIP3 H112986 4.050 6.372 0.049 0.3131 -0.6599 1.5068 18804TIP3 H212987 3.910 6.322 0.022 0.1599 0.7197 -0.5660 18805TIP3 OH212988 3.685 10.292 11.684 0.0590 0.3227 -0.0009 18805TIP3 H112989 3.773 10.267 11.713 0.0316 1.2007 0.8909 18805TIP3 H212990 3.699 10.343 11.604 0.4570 1.2970 0.6679 18806TIP3 OH212991 6.394 9.835 12.956 -0.6009 0.6284 0.1332 18806TIP3 H112992 6.329 9.899 12.983 -0.9636 -0.7113 2.7407 18806TIP3 H212993 6.363 9.751 12.991 3.0579 0.0985 2.7548 18807TIP3 OH212994 2.988 3.870 8.143 -0.2927 -0.3105 0.0153 18807TIP3 H112995 2.947 3.784 8.134 0.5881 -0.7379 0.0536 18807TIP3 H212996 2.936 3.914 8.210 -1.7487 -0.1921 -1.1328 18808TIP3 OH212997 9.798 7.955 11.682 -0.1200 -0.1157 -0.2465 18808TIP3 H112998 9.850 7.905 11.620 -1.4792 -0.5048 -1.1078 18808TIP3 H212999 9.741 7.890 11.724 -2.6295 0.7176 -2.0955 18809TIP3 OH213000 6.063 2.806 2.643 -0.2513 -0.3723 -0.2484 18809TIP3 H113001 6.054 2.762 2.727 0.9136 -1.6508 -0.7517 18809TIP3 H213002 6.004 2.760 2.584 2.9603 -3.3218 -1.4874 18810TIP3 OH213003 2.822 7.300 12.982 0.2530 0.0368 0.2037 18810TIP3 H113004 2.805 7.275 13.073 -0.0139 -1.7714 -0.2878 18810TIP3 H213005 2.783 7.229 12.931 1.2206 0.5420 -1.2869 18811TIP3 OH213006 1.882 2.827 12.952 0.4308 -0.0877 -0.3134 18811TIP3 H113007 1.805 2.865 12.909 -0.2663 -0.1192 0.8610 18811TIP3 H213008 1.930 2.903 12.987 1.0991 -0.0476 -1.2654 18812TIP3 OH213009 11.375 3.941 2.477 -0.1085 0.3049 0.0061 18812TIP3 H113010 11.445 3.991 2.517 0.0902 -0.1799 0.2774 18812TIP3 H213011 11.358 3.869 2.538 -0.3872 0.0442 -0.3670 18813TIP3 OH213012 7.736 6.413 12.897 -0.0476 0.8331 0.0332 18813TIP3 H113013 7.757 6.352 12.827 -0.1216 1.3003 -0.4079 18813TIP3 H213014 7.649 6.388 12.927 0.8236 -0.7154 1.4368 18814TIP3 OH213015 7.599 0.704 5.278 -0.3104 -0.8237 -0.0521 18814TIP3 H113016 7.585 0.609 5.269 -2.2838 -0.4703 -1.3822 18814TIP3 H213017 7.681 0.720 5.231 0.5326 -1.9579 0.9608 18815TIP3 OH213018 1.129 3.863 0.615 -0.3630 0.1085 0.3247 18815TIP3 H113019 1.117 3.954 0.588 0.5315 0.2008 0.2058 18815TIP3 H213020 1.047 3.820 0.592 0.2591 0.2217 -2.4060 18816TIP3 OH213021 9.417 3.061 12.136 0.1930 0.0521 -0.0526 18816TIP3 H113022 9.345 3.010 12.100 -0.7873 1.2267 0.1844 18816TIP3 H213023 9.470 2.997 12.183 -1.8298 -0.5608 1.5345 18817TIP3 OH213024 3.615 5.880 8.139 0.1742 -0.0322 0.2177 18817TIP3 H113025 3.646 5.881 8.048 1.4567 0.9957 0.6306 18817TIP3 H213026 3.615 5.787 8.162 0.2029 -0.2803 -0.7145 18818TIP3 OH213027 8.631 5.229 10.453 0.1552 -0.1027 -0.8670 18818TIP3 H113028 8.541 5.203 10.473 0.5443 0.3810 2.0253 18818TIP3 H213029 8.625 5.322 10.432 -0.1219 -0.3194 -1.7942 18819TIP3 OH213030 2.685 5.005 3.195 0.2355 -0.1421 -0.5175 18819TIP3 H113031 2.734 4.958 3.128 -0.4088 -2.5584 0.5791 18819TIP3 H213032 2.694 4.951 3.274 -3.1982 -0.1592 0.0252 18820TIP3 OH213033 1.772 6.013 9.301 0.3470 -0.0307 0.0084 18820TIP3 H113034 1.763 6.089 9.243 -0.2300 -0.9303 -1.1238 18820TIP3 H213035 1.833 5.955 9.256 0.7957 -0.2515 0.8742 18821TIP3 OH213036 4.190 4.436 7.770 -0.0585 -0.1944 0.0604 18821TIP3 H113037 4.141 4.354 7.769 2.2165 -1.6730 -1.6575 18821TIP3 H213038 4.281 4.409 7.778 0.6153 2.4458 4.2071 18822TIP3 OH213039 6.618 1.344 3.285 -0.6233 0.1322 0.2385 18822TIP3 H113040 6.682 1.404 3.248 -1.2028 -0.8938 -2.7348 18822TIP3 H213041 6.586 1.387 3.364 1.8722 1.8015 0.4298 18823TIP3 OH213042 9.538 11.739 9.461 0.6507 -0.0832 0.3512 18823TIP3 H113043 9.529 11.697 9.547 0.4064 -1.0338 -0.1213 18823TIP3 H213044 9.605 11.687 9.417 -0.0033 -0.2800 -0.4275 18824TIP3 OH213045 7.856 4.539 13.004 0.2165 -0.0435 0.7091 18824TIP3 H113046 7.767 4.540 12.967 0.9291 0.5349 -1.0829 18824TIP3 H213047 7.899 4.465 12.961 0.7414 -0.0686 1.2649 18825TIP3 OH213048 4.763 5.269 11.943 0.3386 0.5703 -0.0533 18825TIP3 H113049 4.738 5.250 11.853 -0.7070 1.1948 0.0935 18825TIP3 H213050 4.699 5.334 11.973 0.4758 0.1431 1.2346 18826TIP3 OH213051 2.996 5.825 9.684 -0.0702 -0.5163 -0.0810 18826TIP3 H113052 2.922 5.799 9.629 0.5841 -0.4539 -1.0145 18826TIP3 H213053 3.036 5.743 9.712 -0.3660 -0.5466 0.2678 18827TIP3 OH213054 7.675 5.124 4.015 0.5926 0.0860 -0.0792 18827TIP3 H113055 7.632 5.179 4.082 -1.0184 -2.7806 1.4304 18827TIP3 H213056 7.723 5.187 3.961 -0.2911 2.8719 2.0698 18828TIP3 OH213057 3.345 5.246 13.026 -0.2437 0.3309 -0.0572 18828TIP3 H113058 3.424 5.194 13.028 1.4631 2.7679 0.5873 18828TIP3 H213059 3.338 5.276 12.935 -0.4618 0.0502 -0.1317 18829TIP3 OH213060 2.320 10.292 11.640 0.2206 0.8283 0.2221 18829TIP3 H113061 2.399 10.237 11.641 -0.1801 0.0807 3.6797 18829TIP3 H213062 2.257 10.244 11.694 -1.9128 2.4157 -0.7078 18830TIP3 OH213063 2.938 5.911 0.714 -0.2445 0.6994 0.1367 18830TIP3 H113064 2.878 5.863 0.771 -0.2000 -0.1345 -0.5100 18830TIP3 H213065 2.974 5.980 0.771 1.2137 -1.2166 1.6931 18831TIP3 OH213066 5.640 1.387 0.113 -0.0515 -0.2964 -0.3792 18831TIP3 H113067 5.676 1.459 0.061 2.1798 -0.8591 0.2784 18831TIP3 H213068 5.569 1.353 0.059 -0.2578 1.5010 -1.3396 18832TIP3 OH213069 0.069 7.428 4.416 -0.1371 0.2922 0.7100 18832TIP3 H113070 -0.010 7.385 4.448 0.1932 -0.7544 0.1665 18832TIP3 H213071 0.038 7.508 4.375 -1.0628 -0.6594 -0.5292 18833TIP3 OH213072 5.138 6.822 9.667 -0.5366 0.4109 0.8621 18833TIP3 H113073 5.163 6.781 9.750 0.3885 -0.8515 0.0057 18833TIP3 H213074 5.221 6.851 9.629 -0.7705 -0.2608 -0.2250 18834TIP3 OH213075 8.384 4.646 4.309 0.0590 -0.4695 -0.1070 18834TIP3 H113076 8.291 4.667 4.301 0.2909 0.1334 -1.8783 18834TIP3 H213077 8.388 4.574 4.371 -1.5076 0.0331 0.6138 18835TIP3 OH213078 3.787 6.339 8.241 -0.3182 0.0204 0.6262 18835TIP3 H113079 3.728 6.369 8.311 -0.4462 1.6749 -0.1435 18835TIP3 H213080 3.837 6.417 8.217 -1.5481 -0.0038 -2.3814 18836TIP3 OH213081 8.167 10.245 1.879 -0.3739 -0.4100 -0.4512 18836TIP3 H113082 8.137 10.211 1.964 2.0274 -0.6453 0.3934 18836TIP3 H213083 8.246 10.195 1.861 -0.4092 0.2026 -2.4767 18837TIP3 OH213084 4.760 4.599 11.825 0.4261 -0.2629 0.3385 18837TIP3 H113085 4.668 4.621 11.832 0.8506 1.6946 0.1795 18837TIP3 H213086 4.764 4.506 11.848 -1.7042 -0.6832 -0.7557 18838TIP3 OH213087 3.013 3.588 2.920 -0.3593 0.3712 -0.3630 18838TIP3 H113088 3.058 3.664 2.883 0.1011 1.1464 1.6191 18838TIP3 H213089 3.065 3.513 2.894 0.9929 1.0708 0.2288 18839TIP3 OH213090 7.645 7.767 1.348 0.1717 -0.4669 0.0854 18839TIP3 H113091 7.645 7.737 1.439 -0.9927 -1.1284 -0.1194 18839TIP3 H213092 7.598 7.699 1.300 -2.3796 1.5255 -0.4340 18840TIP3 OH213093 1.202 1.971 0.693 0.0474 0.1304 0.2158 18840TIP3 H113094 1.178 1.878 0.690 1.3431 -0.2014 -1.2249 18840TIP3 H213095 1.280 1.977 0.638 1.4568 1.6580 2.2390 18841TIP3 OH213096 10.772 6.442 12.068 -0.3874 0.0529 -0.1708 18841TIP3 H113097 10.806 6.514 12.015 -1.6475 0.6194 -0.2379 18841TIP3 H213098 10.812 6.364 12.031 -1.2643 0.4313 -2.0109 18842TIP3 OH213099 8.207 3.779 1.955 -0.8704 0.4809 -0.5231 18842TIP3 H113100 8.159 3.781 1.872 -0.2225 -0.6011 -0.9371 18842TIP3 H213101 8.220 3.686 1.973 1.8601 0.7001 -0.9042 18843TIP3 OH213102 0.864 11.345 10.700 0.4529 -0.1309 0.6105 18843TIP3 H113103 0.953 11.367 10.729 0.1711 0.8102 0.8174 18843TIP3 H213104 0.866 11.355 10.605 0.1446 1.6746 0.7465 18844TIP3 OH213105 3.886 0.262 1.228 -0.2862 0.6059 0.2272 18844TIP3 H113106 3.947 0.193 1.253 0.9545 1.4101 -0.4340 18844TIP3 H213107 3.827 0.221 1.164 -0.6264 -0.2494 1.0708 18845TIP3 OH213108 6.705 0.997 10.184 0.3481 0.0888 -0.4238 18845TIP3 H113109 6.755 0.935 10.238 -1.0750 0.5678 1.5574 18845TIP3 H213110 6.769 1.062 10.157 1.4723 -1.1458 -0.8777 18846TIP3 OH213111 1.469 5.458 3.195 -0.2475 0.1034 0.2055 18846TIP3 H113112 1.376 5.440 3.205 -0.3839 1.2526 1.3389 18846TIP3 H213113 1.481 5.475 3.102 -0.9195 -1.2782 -0.1498 18847TIP3 OH213114 6.592 8.176 4.647 0.2071 0.1310 0.0869 18847TIP3 H113115 6.507 8.135 4.659 -0.0059 -0.3853 -2.6293 18847TIP3 H213116 6.572 8.267 4.625 0.3872 0.1128 -0.1501 18848TIP3 OH213117 5.458 11.588 10.457 -0.1973 -0.2617 -0.4651 18848TIP3 H113118 5.427 11.661 10.511 1.9182 0.5578 -0.2593 18848TIP3 H213119 5.460 11.513 10.517 1.4641 0.4811 0.4863 18849TIP3 OH213120 3.472 7.185 8.864 0.1794 -0.0520 -0.0431 18849TIP3 H113121 3.514 7.114 8.912 0.1167 -0.9303 -1.2636 18849TIP3 H213122 3.397 7.209 8.918 0.0257 -1.1246 0.2355 18850TIP3 OH213123 11.369 6.941 12.718 0.2738 -0.1294 -0.1831 18850TIP3 H113124 11.369 6.909 12.628 -3.2543 0.7931 -0.6611 18850TIP3 H213125 11.382 6.863 12.772 1.2409 -0.8657 -1.4285 18851TIP3 OH213126 3.304 1.539 9.944 0.5453 -0.2467 0.1723 18851TIP3 H113127 3.380 1.593 9.922 0.3669 -0.8843 -2.2489 18851TIP3 H213128 3.313 1.462 9.889 -2.0810 -0.1461 -0.4879 18852TIP3 OH213129 7.139 5.983 0.172 -0.1414 -0.2336 -0.0656 18852TIP3 H113130 7.063 5.945 0.216 0.0891 1.2361 1.6974 18852TIP3 H213131 7.108 6.069 0.141 0.5084 -0.0536 -0.2259 18853TIP3 OH213132 11.240 1.967 8.501 0.1554 -0.4558 -0.1896 18853TIP3 H113133 11.258 2.039 8.441 -0.7922 -0.7478 -0.8510 18853TIP3 H213134 11.246 1.888 8.448 -1.2292 -0.6790 -0.0604 18854TIP3 OH213135 4.003 10.570 2.476 0.1847 -0.0140 0.3640 18854TIP3 H113136 3.983 10.612 2.391 0.6389 0.0675 0.2955 18854TIP3 H213137 3.934 10.602 2.534 -0.1027 -0.0272 0.0404 18855TIP3 OH213138 3.428 1.074 10.880 -0.3361 0.0275 -0.2340 18855TIP3 H113139 3.433 1.117 10.965 -0.8053 -0.5940 0.1244 18855TIP3 H213140 3.375 0.996 10.896 0.6982 -0.8248 -0.8026 18856TIP3 OH213141 1.826 1.493 2.145 -0.2296 -0.1698 -0.6771 18856TIP3 H113142 1.854 1.548 2.071 -1.6561 0.0053 -1.1197 18856TIP3 H213143 1.796 1.555 2.211 -1.4325 -0.3846 -1.0038 18857TIP3 OH213144 5.331 3.240 0.222 -0.1331 0.3775 -0.4582 18857TIP3 H113145 5.373 3.304 0.279 -1.6592 0.7741 0.2792 18857TIP3 H213146 5.305 3.170 0.280 0.0982 -0.1760 -1.0120 18858TIP3 OH213147 2.421 6.253 10.907 0.1705 0.5130 0.2271 18858TIP3 H113148 2.500 6.277 10.954 0.7763 -2.3753 0.8899 18858TIP3 H213149 2.451 6.227 10.820 0.0059 -0.6833 0.5088 18859TIP3 OH213150 7.862 5.019 0.008 0.1930 0.1384 -0.2804 18859TIP3 H113151 7.870 5.056 0.096 2.6701 -0.9156 0.0310 18859TIP3 H213152 7.918 5.074 -0.046 -1.2188 0.7004 -1.2229 18860TIP3 OH213153 6.523 6.881 2.317 -0.3222 0.3893 -0.1701 18860TIP3 H113154 6.505 6.819 2.246 0.0469 -1.0597 0.9540 18860TIP3 H213155 6.519 6.967 2.275 0.6482 -0.4465 -2.1192 18861TIP3 OH213156 7.517 2.187 10.898 -0.1257 -0.1383 0.3513 18861TIP3 H113157 7.520 2.268 10.949 0.2340 1.5824 -2.1817 18861TIP3 H213158 7.606 2.152 10.904 -0.0599 0.1056 0.8413 18862TIP3 OH213159 5.955 0.876 2.168 0.0390 0.3313 -0.4950 18862TIP3 H113160 6.037 0.921 2.190 0.0166 0.2664 -0.2738 18862TIP3 H213161 5.892 0.907 2.233 -0.5346 1.5821 -1.5935 18863TIP3 OH213162 0.549 9.283 8.622 -0.3591 0.1780 -0.8260 18863TIP3 H113163 0.497 9.311 8.548 0.3333 -0.3735 -1.5399 18863TIP3 H213164 0.621 9.346 8.627 0.5465 -0.7319 -1.7111 18864TIP3 OH213165 9.926 2.007 1.645 -1.1261 0.1758 0.3031 18864TIP3 H113166 9.923 1.914 1.625 -1.7539 0.4113 -0.7710 18864TIP3 H213167 9.885 2.049 1.570 2.8636 1.6742 -1.3461 18865TIP3 OH213168 7.453 6.379 9.295 0.0579 0.1484 -0.0209 18865TIP3 H113169 7.520 6.427 9.344 0.2034 -0.8196 0.7548 18865TIP3 H213170 7.461 6.289 9.325 -1.1924 -0.1011 -0.3759 18866TIP3 OH213171 8.952 1.045 1.088 0.0721 -0.0118 -0.0789 18866TIP3 H113172 8.926 1.137 1.093 1.4206 0.4009 -0.4830 18866TIP3 H213173 8.886 1.005 1.032 -0.3658 0.7608 -0.1297 18867TIP3 OH213174 1.441 3.524 10.218 0.1715 -0.2450 -0.6683 18867TIP3 H113175 1.446 3.491 10.128 0.5843 0.2040 -0.8156 18867TIP3 H213176 1.433 3.619 10.208 1.4905 -0.0608 -0.2188 18868TIP3 OH213177 8.054 9.741 8.918 -0.3538 -0.1453 -0.0527 18868TIP3 H113178 8.068 9.664 8.973 1.2828 0.4093 0.3663 18868TIP3 H213179 8.123 9.735 8.851 -2.7637 -1.2420 -2.6440 18869TIP3 OH213180 1.711 1.255 2.218 -0.5393 0.4434 0.4938 18869TIP3 H113181 1.674 1.262 2.130 -0.7815 1.0269 0.6314 18869TIP3 H213182 1.779 1.322 2.220 -0.6409 0.5419 0.7944 18870TIP3 OH213183 11.453 3.914 1.785 0.2406 -0.1326 0.6816 18870TIP3 H113184 11.433 3.824 1.762 -2.5364 0.7685 -1.0398 18870TIP3 H213185 11.441 3.963 1.703 -0.3327 2.0247 1.9517 18871TIP3 OH213186 5.757 7.387 10.929 -0.2803 0.0182 0.0632 18871TIP3 H113187 5.686 7.333 10.895 0.3996 -0.5262 -0.5524 18871TIP3 H213188 5.836 7.334 10.916 0.4391 1.2029 -0.7357 18872TIP3 OH213189 8.851 8.608 2.500 0.2128 -0.5736 -0.1250 18872TIP3 H113190 8.766 8.652 2.507 -0.4197 -1.8154 0.2312 18872TIP3 H213191 8.900 8.662 2.438 -0.4694 0.7149 0.4182 18873TIP3 OH213192 1.199 7.902 3.228 -0.1522 0.8005 0.2312 18873TIP3 H113193 1.118 7.867 3.191 0.7147 -0.3140 -0.6987 18873TIP3 H213194 1.228 7.967 3.165 0.0161 0.7164 0.2208 18874TIP3 OH213195 9.045 4.754 3.801 0.0662 0.6012 -0.4290 18874TIP3 H113196 8.971 4.704 3.833 -0.2108 0.8285 -0.7086 18874TIP3 H213197 9.102 4.689 3.760 -0.1741 0.4841 -0.5784 18875TIP3 OH213198 0.649 4.297 11.793 -0.1297 0.4703 0.0449 18875TIP3 H113199 0.647 4.389 11.818 0.4267 0.6125 -0.4128 18875TIP3 H213200 0.705 4.294 11.715 -0.6560 -0.1689 -0.3186 18876TIP3 OH213201 9.619 2.878 0.399 0.1111 0.0156 -0.0308 18876TIP3 H113202 9.539 2.930 0.410 0.9869 1.2905 0.4876 18876TIP3 H213203 9.623 2.823 0.476 0.5532 1.1155 0.7553 18877TIP3 OH213204 11.216 5.528 0.193 -0.0162 0.7123 -0.9047 18877TIP3 H113205 11.188 5.446 0.235 -2.8926 0.7729 -2.4273 18877TIP3 H213206 11.258 5.577 0.263 -1.8843 -0.4093 1.1465 18878TIP3 OH213207 3.452 3.686 11.522 0.5721 -0.1238 -0.7450 18878TIP3 H113208 3.479 3.641 11.442 -0.3270 0.5626 -1.4508 18878TIP3 H213209 3.393 3.624 11.565 2.5205 -1.2821 0.3853 18879TIP3 OH213210 10.158 7.803 2.581 -0.4481 -0.5670 0.1745 18879TIP3 H113211 10.137 7.855 2.659 0.2787 0.2590 -0.1545 18879TIP3 H213212 10.143 7.712 2.607 0.2650 -0.3414 1.4477 18880TIP3 OH213213 10.445 1.952 0.377 -0.2870 0.2246 -0.2503 18880TIP3 H113214 10.506 2.025 0.375 -0.9539 0.7736 -1.0686 18880TIP3 H213215 10.370 1.985 0.426 0.1137 -0.4977 0.8866 18881TIP3 OH213216 4.084 1.162 3.149 0.8531 0.4060 0.6809 18881TIP3 H113217 3.991 1.160 3.125 0.9307 -0.2942 0.4184 18881TIP3 H213218 4.131 1.156 3.066 1.1771 2.6379 0.6211 18882TIP3 OH213219 11.675 1.092 8.242 0.1576 -0.0729 0.4713 18882TIP3 H113220 11.641 1.027 8.303 0.9344 -0.8709 0.0748 18882TIP3 H213221 11.724 1.041 8.177 0.6926 0.8936 0.0949 18883TIP3 OH213222 5.035 11.309 8.451 -0.5678 0.5281 0.0617 18883TIP3 H113223 5.114 11.344 8.410 1.2306 -0.4880 2.4139 18883TIP3 H213224 4.979 11.385 8.464 -0.0693 1.2550 -1.7360 18884TIP3 OH213225 4.194 10.320 3.836 -0.0252 0.2839 0.6176 18884TIP3 H113226 4.139 10.397 3.854 -0.0330 0.0640 1.6357 18884TIP3 H213227 4.176 10.298 3.745 -1.0932 0.6482 0.7182 18885TIP3 OH213228 5.055 2.833 12.181 -0.3920 -0.3683 0.0382 18885TIP3 H113229 5.123 2.887 12.221 -1.1621 1.7975 -1.4294 18885TIP3 H213230 5.102 2.778 12.119 0.2867 -0.7068 0.8346 18886TIP3 OH213231 3.441 10.688 0.272 -0.0541 -0.5978 0.1612 18886TIP3 H113232 3.446 10.607 0.221 1.3132 -0.8961 0.7248 18886TIP3 H213233 3.489 10.669 0.352 0.7771 0.9291 0.0683 18887TIP3 OH213234 11.581 6.057 8.839 0.2334 0.4578 -0.4572 18887TIP3 H113235 11.507 6.004 8.868 -0.5661 0.4719 -2.3367 18887TIP3 H213236 11.556 6.147 8.860 -0.1669 0.4313 -0.7961 18888TIP3 OH213237 8.794 9.628 2.164 0.0996 -0.3483 -0.2392 18888TIP3 H113238 8.810 9.660 2.253 2.1301 -0.5923 -0.4785 18888TIP3 H213239 8.700 9.607 2.163 -0.0711 0.1255 1.6765 18889TIP3 OH213240 11.588 8.655 0.298 0.3391 -0.4977 0.4313 18889TIP3 H113241 11.658 8.603 0.338 -0.8062 -1.0185 1.8594 18889TIP3 H213242 11.581 8.732 0.354 -0.6822 -0.7830 0.7030 18890TIP3 OH213243 3.019 2.645 9.359 -0.4161 -0.0207 -0.2080 18890TIP3 H113244 2.931 2.644 9.397 -0.9511 -1.8700 -1.3507 18890TIP3 H213245 3.055 2.558 9.380 1.4595 0.9663 0.8815 18891TIP3 OH213246 2.638 0.740 0.618 0.0792 -0.6524 -0.7990 18891TIP3 H113247 2.707 0.700 0.566 0.2479 -0.1698 -0.9518 18891TIP3 H213248 2.586 0.790 0.554 0.1721 -0.2166 -0.5366 18892TIP3 OH213249 6.402 7.924 1.818 -0.2861 0.1740 -0.4120 18892TIP3 H113250 6.416 7.870 1.740 -0.9075 0.1197 -0.4948 18892TIP3 H213251 6.311 7.907 1.842 -1.0993 2.5771 -1.5028 18893TIP3 OH213252 3.084 2.197 4.042 -0.2244 0.2755 -0.2788 18893TIP3 H113253 3.141 2.194 4.119 -0.8781 -1.4252 0.1698 18893TIP3 H213254 3.094 2.111 4.001 -2.0097 0.1417 -0.5009 18894TIP3 OH213255 5.312 10.467 0.405 -0.0584 1.0835 -0.7528 18894TIP3 H113256 5.384 10.502 0.353 0.8379 -1.1367 -1.1383 18894TIP3 H213257 5.290 10.384 0.363 -0.3052 -0.0874 1.5153 18895TIP3 OH213258 6.683 10.983 2.854 -0.1852 0.0483 0.0989 18895TIP3 H113259 6.765 10.947 2.887 1.1126 2.1788 -0.5895 18895TIP3 H213260 6.659 11.051 2.917 -0.3331 0.7907 -0.7404 18896TIP3 OH213261 10.398 11.652 1.442 -0.1412 -0.2552 -0.8453 18896TIP3 H113262 10.385 11.715 1.512 1.1419 -1.5513 0.6340 18896TIP3 H213263 10.490 11.662 1.417 0.1355 -1.5687 -0.4753 18897TIP3 OH213264 3.393 6.670 2.029 0.5334 0.2498 -0.6040 18897TIP3 H113265 3.455 6.703 1.965 1.2827 -0.4878 -0.2896 18897TIP3 H213266 3.366 6.585 1.994 1.0848 -0.2389 0.1200 18898TIP3 OH213267 9.340 3.144 11.100 -0.5343 -0.0962 -0.1407 18898TIP3 H113268 9.359 3.217 11.159 -1.1551 -0.1539 0.1366 18898TIP3 H213269 9.271 3.094 11.144 0.6324 -1.4797 0.1881 18899TIP3 OH213270 2.305 8.966 10.075 -0.5113 1.1651 -0.1478 18899TIP3 H113271 2.323 9.033 10.009 0.3523 -1.4851 -2.8050 18899TIP3 H213272 2.390 8.929 10.096 -1.0480 0.2375 0.4942 18900TIP3 OH213273 10.458 9.938 11.453 -0.2752 -0.9022 0.0463 18900TIP3 H113274 10.506 10.020 11.447 -0.1987 -1.0300 -1.4805 18900TIP3 H213275 10.386 9.956 11.513 -1.8623 1.1231 -2.3214 18901TIP3 OH213276 3.417 1.606 3.848 0.4271 0.0668 0.5823 18901TIP3 H113277 3.422 1.663 3.771 -0.7060 -0.3847 0.1404 18901TIP3 H213278 3.343 1.640 3.898 -0.2260 -0.9550 0.3437 18902TIP3 OH213279 10.863 10.920 12.655 -0.2738 0.2600 0.4902 18902TIP3 H113280 10.797 10.907 12.723 0.5944 0.6387 1.4335 18902TIP3 H213281 10.896 10.832 12.637 -0.8878 0.0915 0.1401 18903TIP3 OH213282 5.203 3.939 3.635 0.3163 0.3558 0.6695 18903TIP3 H113283 5.201 4.014 3.694 1.9363 -0.4014 1.7596 18903TIP3 H213284 5.171 3.973 3.551 1.8876 2.5129 0.8548 18904TIP3 OH213285 2.276 7.125 11.067 0.3534 -0.0504 0.4868 18904TIP3 H113286 2.250 7.101 10.978 -1.5178 2.0032 0.3782 18904TIP3 H213287 2.370 7.138 11.063 0.1906 0.7844 -1.4298 18905TIP3 OH213288 8.925 6.673 12.443 0.0735 -0.4073 -0.7415 18905TIP3 H113289 8.996 6.609 12.447 -0.1057 -0.5776 -0.0347 18905TIP3 H213290 8.913 6.700 12.534 0.8855 1.4602 -1.1490 18906TIP3 OH213291 9.922 7.177 12.943 0.2170 0.4013 -0.8123 18906TIP3 H113292 9.850 7.119 12.918 -0.1268 0.6278 -0.3457 18906TIP3 H213293 9.970 7.128 13.010 -1.2641 1.4454 1.1162 18907TIP3 OH213294 1.590 1.006 1.354 -0.0293 0.0823 0.2056 18907TIP3 H113295 1.629 1.051 1.428 -0.4786 -0.8060 1.0096 18907TIP3 H213296 1.647 0.930 1.339 -1.0457 -0.8776 0.9883 18908TIP3 OH213297 5.700 11.902 3.576 -0.7728 0.3008 0.2393 18908TIP3 H113298 5.709 11.915 3.481 0.4248 -0.7543 0.1779 18908TIP3 H213299 5.661 11.815 3.585 -1.0338 0.4647 0.7122 18909TIP3 OH213300 1.849 1.287 3.884 -0.2461 -0.3819 -0.3536 18909TIP3 H113301 1.932 1.322 3.852 0.3689 0.2633 1.7630 18909TIP3 H213302 1.859 1.192 3.875 0.0404 -0.2538 -1.6136 18910TIP3 OH213303 2.222 0.097 1.701 -0.2696 -0.2544 -0.0313 18910TIP3 H113304 2.191 0.019 1.747 0.4720 0.5016 1.8460 18910TIP3 H213305 2.173 0.169 1.741 1.8011 0.6470 1.0169 18911TIP3 OH213306 3.017 11.310 4.055 -0.8190 -0.1097 0.4278 18911TIP3 H113307 3.006 11.217 4.038 0.8438 -0.4939 1.2430 18911TIP3 H213308 3.044 11.347 3.971 -2.2551 -0.1870 -0.0977 18912TIP3 OH213309 1.553 5.187 3.101 0.5424 0.1806 -0.2291 18912TIP3 H113310 1.628 5.196 3.043 1.8887 1.0836 1.5708 18912TIP3 H213311 1.588 5.199 3.189 -1.0209 -3.2645 1.0482 18913TIP3 OH213312 4.042 11.259 3.733 0.8516 -0.9338 -0.4746 18913TIP3 H113313 4.063 11.351 3.746 -2.3362 -0.3997 2.8173 18913TIP3 H213314 3.972 11.260 3.667 0.0841 -0.8142 0.3208 18914TIP3 OH213315 10.377 7.919 0.879 0.4988 0.6849 0.1839 18914TIP3 H113316 10.448 7.864 0.844 0.4705 0.0082 1.1683 18914TIP3 H213317 10.404 8.009 0.857 0.6279 0.3205 -1.2880 18915TIP3 OH213318 3.889 6.594 11.189 0.2897 0.2712 0.4955 18915TIP3 H113319 3.962 6.536 11.167 1.9515 2.6217 -0.7300 18915TIP3 H213320 3.858 6.626 11.105 -1.4833 0.1524 1.0724 18916TIP3 OH213321 5.248 1.873 9.185 -0.8384 -0.4270 -0.8293 18916TIP3 H113322 5.282 1.955 9.219 -2.0217 -0.9038 1.7491 18916TIP3 H213323 5.183 1.899 9.119 -0.4773 0.6569 -0.7668 18917TIP3 OH213324 1.761 0.012 1.268 -0.4143 -0.1108 0.5742 18917TIP3 H113325 1.806 0.096 1.274 1.9624 -1.3649 1.7742 18917TIP3 H213326 1.735 0.005 1.176 2.7183 0.3552 -0.4552 18918TIP3 OH213327 8.592 3.646 0.828 -0.3104 0.1099 -0.1370 18918TIP3 H113328 8.646 3.581 0.783 0.4541 1.0786 -0.6787 18918TIP3 H213329 8.637 3.661 0.911 -1.0084 -0.7287 0.4053 18919TIP3 OH213330 1.347 8.465 8.022 0.4028 0.3130 -0.8166 18919TIP3 H113331 1.334 8.542 8.078 0.0214 -0.6205 0.4361 18919TIP3 H213332 1.395 8.404 8.077 -0.2493 -0.7568 -1.4155 18920TIP3 OH213333 10.965 5.469 0.353 0.1651 0.4081 0.4504 18920TIP3 H113334 10.986 5.562 0.365 -0.9890 0.6790 0.4364 18920TIP3 H213335 11.035 5.423 0.399 1.5892 1.2473 -0.7895 18921TIP3 OH213336 9.156 4.362 2.520 -0.3967 -0.1940 0.4110 18921TIP3 H113337 9.135 4.334 2.609 0.9613 -1.0956 0.4801 18921TIP3 H213338 9.080 4.411 2.491 -1.2900 -0.7845 1.6943 18922TIP3 OH213339 3.574 5.795 4.286 -0.4710 0.0829 0.0338 18922TIP3 H113340 3.508 5.839 4.339 0.0631 0.3215 0.5160 18922TIP3 H213341 3.572 5.704 4.316 0.2377 0.3365 0.9056 18923TIP3 OH213342 0.094 4.643 3.805 0.0232 0.0765 0.0222 18923TIP3 H113343 0.154 4.718 3.803 1.3560 -0.7628 2.7753 18923TIP3 H213344 0.079 4.627 3.899 -2.7595 -1.1778 -0.5351 18924TIP3 OH213345 6.402 7.204 4.892 -0.2590 -0.3260 -0.3393 18924TIP3 H113346 6.325 7.261 4.902 1.3126 1.5880 1.9738 18924TIP3 H213347 6.439 7.197 4.980 2.3391 -0.9523 -1.3744 18925TIP3 OH213348 3.316 3.580 11.766 0.1903 0.2627 0.0720 18925TIP3 H113349 3.355 3.521 11.830 -0.0537 0.1409 0.1093 18925TIP3 H213350 3.267 3.522 11.707 -1.6841 0.5640 1.2343 18926TIP3 OH213351 3.150 6.559 10.871 -0.2927 0.6455 -0.2438 18926TIP3 H113352 3.218 6.626 10.859 -0.2702 0.5412 -0.6966 18926TIP3 H213353 3.104 6.555 10.787 -0.5925 0.4186 -0.0720 18927TIP3 OH213354 3.696 4.983 12.801 0.1898 0.2060 0.7418 18927TIP3 H113355 3.769 4.991 12.862 -0.0557 0.6028 0.9994 18927TIP3 H213356 3.729 5.017 12.718 0.8700 -1.3714 0.3370 18928TIP3 OH213357 1.389 1.075 12.817 -0.2492 0.1032 -0.0187 18928TIP3 H113358 1.466 1.057 12.762 1.2636 0.2185 1.9404 18928TIP3 H213359 1.376 1.170 12.809 2.6452 0.9233 2.9420 18929TIP3 OH213360 0.267 11.426 11.251 -0.1776 -0.1043 -0.2559 18929TIP3 H113361 0.348 11.450 11.206 0.0511 0.3653 0.3929 18929TIP3 H213362 0.202 11.488 11.218 0.3545 1.2898 1.2319 18930TIP3 OH213363 1.349 9.730 3.083 0.2316 -0.5154 -0.1887 18930TIP3 H113364 1.403 9.693 3.013 -0.8691 -0.6748 -0.9816 18930TIP3 H213365 1.324 9.817 3.051 1.4950 0.3213 0.9784 18931TIP3 OH213366 3.225 10.125 10.759 0.4333 0.5113 0.5586 18931TIP3 H113367 3.158 10.183 10.722 -1.2728 -0.2395 2.2892 18931TIP3 H213368 3.236 10.057 10.694 -1.4631 -0.0238 0.7340 18932TIP3 OH213369 7.470 2.938 11.002 0.1500 -0.2502 0.3227 18932TIP3 H113370 7.468 3.018 11.055 0.1014 0.1093 -0.2141 18932TIP3 H213371 7.402 2.882 11.041 0.6581 -0.3201 1.1334 18933TIP3 OH213372 2.789 8.564 11.761 -0.0312 0.6617 -0.0992 18933TIP3 H113373 2.849 8.603 11.824 -0.2901 0.7658 0.0876 18933TIP3 H213374 2.844 8.509 11.705 0.3077 1.1342 -0.2391 18934TIP3 OH213375 8.185 11.439 11.753 0.1331 -0.2068 -0.2316 18934TIP3 H113376 8.212 11.371 11.815 1.1392 -0.2434 -0.6952 18934TIP3 H213377 8.264 11.459 11.703 -0.0892 1.4605 0.0375 18935TIP3 OH213378 4.942 2.339 10.813 -0.1845 -0.3861 0.0255 18935TIP3 H113379 4.933 2.255 10.859 1.2216 -0.4100 0.2920 18935TIP3 H213380 4.933 2.316 10.720 -3.1144 -0.3263 0.1977 18936TIP3 OH213381 8.687 1.285 9.342 0.1734 -0.0749 0.4134 18936TIP3 H113382 8.749 1.231 9.392 -1.1479 -1.0512 1.0491 18936TIP3 H213383 8.630 1.222 9.298 -0.1621 0.8081 -0.4548 18937TIP3 OH213384 1.191 4.150 9.009 -0.4818 -0.1116 -0.1993 18937TIP3 H113385 1.103 4.177 9.034 -0.5422 -0.1615 -0.3517 18937TIP3 H213386 1.203 4.186 8.921 -1.0050 -1.5214 -0.8897 18938TIP3 OH213387 4.409 6.157 4.197 -0.1627 -0.7210 -0.2097 18938TIP3 H113388 4.406 6.091 4.266 0.2220 -1.6763 -1.0697 18938TIP3 H213389 4.490 6.138 4.149 -1.7935 -1.9817 -2.6930 18939TIP3 OH213390 8.613 9.706 3.359 -0.6923 0.1578 -0.1179 18939TIP3 H113391 8.530 9.676 3.397 1.0139 -2.1889 2.1823 18939TIP3 H213392 8.619 9.798 3.384 -1.4943 -0.2852 1.9398 18940TIP3 OH213393 1.354 0.256 10.460 -0.6178 -0.2120 0.3619 18940TIP3 H113394 1.315 0.234 10.544 -1.6670 -0.2848 -0.1327 18940TIP3 H213395 1.440 0.292 10.482 -1.1186 0.3320 1.4993 18941TIP3 OH213396 10.544 4.352 1.336 -0.4198 -0.0868 -0.2927 18941TIP3 H113397 10.594 4.380 1.412 -1.0289 1.4868 -0.4332 18941TIP3 H213398 10.606 4.301 1.283 0.2572 -0.4139 0.7862 18942TIP3 OH213399 7.882 5.985 12.217 -0.7448 0.0168 0.5573 18942TIP3 H113400 7.875 5.930 12.295 1.0589 0.6329 1.1892 18942TIP3 H213401 7.827 5.941 12.152 0.5665 -2.5105 1.0421 18943TIP3 OH213402 9.675 4.413 2.664 0.1373 0.0636 -0.5595 18943TIP3 H113403 9.653 4.320 2.675 0.6830 -0.3373 -2.4206 18943TIP3 H213404 9.601 4.451 2.618 1.0246 -0.1145 -2.2288 18944TIP3 OH213405 10.543 10.521 8.345 -0.2391 0.8609 -0.0227 18944TIP3 H113406 10.463 10.471 8.333 -0.7872 1.8579 -0.7241 18944TIP3 H213407 10.521 10.609 8.313 0.2407 1.9743 2.4729 18945TIP3 OH213408 0.116 3.359 2.212 0.3688 -0.1962 -0.1921 18945TIP3 H113409 0.060 3.421 2.257 -2.6239 -1.4281 -1.8963 18945TIP3 H213410 0.137 3.401 2.129 -0.2778 -0.7751 -0.6583 18946TIP3 OH213411 11.803 1.384 3.956 -0.1106 0.4196 -0.1500 18946TIP3 H113412 11.811 1.290 3.972 -0.8092 0.7370 2.5197 18946TIP3 H213413 11.890 1.419 3.976 0.8812 0.1902 -3.4287 18947TIP3 OH213414 7.991 7.832 1.450 0.1510 -0.1470 0.1571 18947TIP3 H113415 7.988 7.886 1.529 -1.9182 -0.2712 0.2112 18947TIP3 H213416 7.930 7.761 1.467 2.4362 -2.3083 -0.1164 18948TIP3 OH213417 1.145 8.842 9.574 0.0870 0.5697 -0.2560 18948TIP3 H113418 1.150 8.937 9.572 0.0467 0.6393 1.4277 18948TIP3 H213419 1.199 8.817 9.649 0.4054 -0.7692 -0.8962 18949TIP3 OH213420 6.985 7.522 0.035 0.3501 0.5421 -0.3202 18949TIP3 H113421 6.998 7.479 0.119 0.2756 1.3130 0.0978 18949TIP3 H213422 7.048 7.594 0.035 1.0311 -0.0239 -1.3394 18950TIP3 OH213423 7.529 9.435 11.236 -0.1768 0.6730 -0.7059 18950TIP3 H113424 7.533 9.345 11.203 1.5298 -1.1382 3.6219 18950TIP3 H213425 7.596 9.482 11.185 2.8148 -2.0542 0.3259 18951TIP3 OH213426 4.729 8.081 2.427 -0.1009 0.3651 -0.2096 18951TIP3 H113427 4.696 8.152 2.482 -2.0854 -0.4182 -0.3180 18951TIP3 H213428 4.720 8.113 2.337 -0.0114 0.3613 -0.2204 18952TIP3 OH213429 9.359 6.783 4.137 0.3118 -0.8264 -0.0985 18952TIP3 H113430 9.272 6.815 4.161 1.1970 0.9724 0.9583 18952TIP3 H213431 9.378 6.826 4.053 0.4802 -0.5985 0.0545 18953TIP3 OH213432 8.608 4.003 1.105 0.2430 -0.0898 0.1242 18953TIP3 H113433 8.603 3.973 1.195 -0.2869 1.9873 0.8506 18953TIP3 H213434 8.701 4.019 1.090 0.5497 -2.0206 -0.3139 18954TIP3 OH213435 3.789 10.280 2.447 0.5754 -0.5994 0.2112 18954TIP3 H113436 3.721 10.217 2.427 -0.7218 0.9006 -0.3378 18954TIP3 H213437 3.747 10.344 2.504 0.9113 1.3407 -1.5541 18955TIP3 OH213438 10.875 1.900 12.536 0.7508 -0.2651 -0.0267 18955TIP3 H113439 10.919 1.828 12.580 1.1517 0.6030 1.0418 18955TIP3 H213440 10.782 1.886 12.556 0.6898 -1.2031 -0.9298 18956TIP3 OH213441 4.823 1.776 3.014 0.4487 0.3803 -0.4540 18956TIP3 H113442 4.910 1.810 3.034 0.4066 1.3521 -1.7803 18956TIP3 H213443 4.788 1.748 3.099 3.2904 -3.1836 -0.2132 18957TIP3 OH213444 9.812 9.211 0.547 0.3378 0.3459 -0.4968 18957TIP3 H113445 9.905 9.226 0.532 0.2521 1.3544 -0.1394 18957TIP3 H213446 9.791 9.133 0.496 1.3883 0.0673 -0.5240 18958TIP3 OH213447 11.569 4.237 3.897 0.2790 0.0028 -0.1027 18958TIP3 H113448 11.602 4.242 3.987 1.2737 -1.0002 -0.4034 18958TIP3 H213449 11.522 4.154 3.893 -1.1593 0.7713 -0.0815 18959TIP3 OH213450 7.980 4.335 2.943 0.2877 0.2298 -0.3424 18959TIP3 H113451 7.937 4.250 2.938 1.6773 -0.5428 0.2402 18959TIP3 H213452 7.909 4.397 2.956 -0.8085 -0.7648 -1.4033 18960TIP3 OH213453 6.996 0.278 3.313 0.6600 0.1882 -0.6690 18960TIP3 H113454 6.936 0.228 3.368 1.1945 0.3203 0.0606 18960TIP3 H213455 7.049 0.212 3.269 0.6116 0.0886 -0.5790 18961TIP3 OH213456 9.206 6.115 4.090 0.4858 -0.1394 0.4504 18961TIP3 H113457 9.123 6.120 4.043 1.5746 -1.3500 -1.7720 18961TIP3 H213458 9.246 6.201 4.076 0.3149 -0.1148 0.0893 18962TIP3 OH213459 5.227 6.581 9.541 0.3183 0.1106 0.6171 18962TIP3 H113460 5.186 6.654 9.586 1.3809 1.0215 0.1605 18962TIP3 H213461 5.318 6.582 9.573 0.3289 -1.0772 0.6761 18963TIP3 OH213462 2.499 3.584 11.607 -0.2716 -0.2589 -0.4223 18963TIP3 H113463 2.422 3.533 11.632 0.2178 -0.4609 0.7330 18963TIP3 H213464 2.572 3.540 11.651 0.2145 1.2167 0.3184 18964TIP3 OH213465 9.726 11.531 2.650 -0.3100 -0.2725 0.0911 18964TIP3 H113466 9.631 11.530 2.665 -0.2216 -2.1608 0.7966 18964TIP3 H213467 9.763 11.562 2.733 -0.2696 -0.0189 -0.0188 18965TIP3 OH213468 0.133 1.854 11.663 -0.4535 -0.0793 0.7583 18965TIP3 H113469 0.100 1.778 11.616 1.0188 -0.5224 0.3917 18965TIP3 H213470 0.138 1.923 11.596 0.0483 -0.2266 0.6401 18966TIP3 OH213471 7.366 5.254 10.306 0.4533 0.0937 -0.5537 18966TIP3 H113472 7.376 5.349 10.299 2.6546 -0.0434 0.0842 18966TIP3 H213473 7.411 5.219 10.230 0.9898 -0.4739 0.0119 18967TIP3 OH213474 2.749 11.588 1.557 0.1990 0.4394 -0.5063 18967TIP3 H113475 2.670 11.640 1.570 0.4134 0.2976 1.9300 18967TIP3 H213476 2.724 11.500 1.585 1.3513 0.5450 1.0290 18968TIP3 OH213477 5.641 10.133 1.957 0.2642 -0.2515 0.0788 18968TIP3 H113478 5.718 10.179 1.924 -1.1695 1.4353 -1.0793 18968TIP3 H213479 5.592 10.110 1.878 -0.3988 -1.3643 0.7946 18969TIP3 OH213480 6.958 4.619 1.764 -0.3081 -0.6074 -0.5447 18969TIP3 H113481 6.939 4.599 1.672 1.0785 -0.2315 -0.9473 18969TIP3 H213482 6.873 4.643 1.801 -0.7882 -0.0271 -1.9312 18970TIP3 OH213483 0.649 6.399 9.753 0.3255 0.0073 0.0194 18970TIP3 H113484 0.647 6.421 9.846 -2.4212 0.2900 -0.0299 18970TIP3 H213485 0.610 6.475 9.709 3.6046 0.8916 -1.7043 18971TIP3 OH213486 3.354 1.614 2.089 0.5169 0.1344 0.5280 18971TIP3 H113487 3.425 1.673 2.061 0.7768 -0.3079 0.2480 18971TIP3 H213488 3.278 1.646 2.041 0.9505 -0.5897 -0.6836 18972TIP3 OH213489 1.136 7.130 5.322 0.0387 -0.5608 0.3528 18972TIP3 H113490 1.167 7.075 5.393 -0.8816 0.3258 1.4914 18972TIP3 H213491 1.146 7.076 5.243 -1.3960 -2.6236 1.4661 18973TIP3 OH213492 9.440 1.599 8.910 0.1209 -0.0467 -0.1168 18973TIP3 H113493 9.374 1.636 8.851 -0.6976 -0.8663 0.2638 18973TIP3 H213494 9.470 1.520 8.866 -0.4561 -0.6327 0.5374 18974TIP3 OH213495 7.776 5.082 2.144 -0.1259 -0.1609 -0.1199 18974TIP3 H113496 7.707 5.022 2.117 1.1446 -0.2317 -3.8178 18974TIP3 H213497 7.836 5.028 2.196 -1.2070 -0.8706 0.4308 18975TIP3 OH213498 9.651 2.852 1.867 -0.2052 -0.4253 0.1727 18975TIP3 H113499 9.746 2.839 1.868 0.2446 1.7146 -2.6064 18975TIP3 H213500 9.638 2.938 1.906 -0.9128 -0.4182 -0.0636 18976TIP3 OH213501 7.307 3.653 2.568 0.3853 -0.5620 -0.3744 18976TIP3 H113502 7.273 3.580 2.621 -0.4648 -0.1083 -0.2753 18976TIP3 H213503 7.247 3.725 2.586 -0.1292 -0.4870 -2.2306 18977TIP3 OH213504 3.966 2.316 10.595 -0.4773 0.4941 0.5420 18977TIP3 H113505 3.972 2.310 10.690 0.8671 1.1460 0.5145 18977TIP3 H213506 3.960 2.225 10.566 -0.5527 0.2732 1.2276 18978TIP3 OH213507 7.361 1.840 10.237 -0.6192 -0.1622 0.3280 18978TIP3 H113508 7.422 1.797 10.178 1.8722 1.9335 1.2299 18978TIP3 H213509 7.279 1.846 10.187 1.5924 2.4244 -3.4213 18979TIP3 OH213510 0.947 3.168 10.422 0.3539 -0.1253 0.9175 18979TIP3 H113511 0.987 3.227 10.486 -0.1186 -0.8606 1.9172 18979TIP3 H213512 0.936 3.222 10.343 -0.4242 1.2438 1.9219 18980TIP3 OH213513 0.971 11.017 11.953 -0.7299 0.3401 0.5250 18980TIP3 H113514 1.022 11.016 12.034 -0.0761 -1.1947 0.1228 18980TIP3 H213515 0.893 11.068 11.974 -0.6926 -0.2548 2.1991 18981TIP3 OH213516 10.130 3.337 2.187 0.3589 0.8806 0.0479 18981TIP3 H113517 10.068 3.362 2.255 -0.1165 0.3647 -0.1929 18981TIP3 H213518 10.077 3.330 2.108 -0.0498 -3.1638 0.4840 18982TIP3 OH213519 4.165 0.792 0.420 -0.3562 -0.1985 -0.3403 18982TIP3 H113520 4.201 0.878 0.444 -0.9091 -0.1625 0.3854 18982TIP3 H213521 4.073 0.797 0.445 -0.4313 -0.9479 -0.4661 18983TIP3 OH213522 9.419 8.484 1.635 0.1065 0.6423 -0.5939 18983TIP3 H113523 9.492 8.494 1.696 -0.5328 -0.0843 0.2944 18983TIP3 H213524 9.433 8.555 1.571 0.3324 1.9497 0.8359 18984TIP3 OH213525 5.425 4.871 0.353 0.4369 0.4801 0.2130 18984TIP3 H113526 5.398 4.924 0.278 -1.2533 0.9738 1.1293 18984TIP3 H213527 5.386 4.785 0.337 1.4911 0.0716 -0.2749 18985TIP3 OH213528 6.947 7.377 1.935 0.2074 -0.2926 -0.4671 18985TIP3 H113529 6.954 7.397 2.028 1.0947 -0.5359 -0.4789 18985TIP3 H213530 6.885 7.304 1.931 -1.2626 0.8884 -0.2351 18986TIP3 OH213531 11.574 2.712 3.138 -0.3402 -0.1494 0.1566 18986TIP3 H113532 11.645 2.771 3.163 -0.3574 -0.1690 0.2523 18986TIP3 H213533 11.599 2.627 3.176 0.7076 -0.7157 -1.6730 18987TIP3 OH213534 10.361 9.238 0.397 0.1978 -0.0521 0.4943 18987TIP3 H113535 10.401 9.324 0.385 1.1988 -0.6384 -0.6161 18987TIP3 H213536 10.302 9.228 0.322 0.6429 -0.6215 0.2118 18988TIP3 OH213537 3.440 5.771 12.689 0.1104 0.2425 -0.2736 18988TIP3 H113538 3.444 5.841 12.754 0.6950 0.0103 -0.0453 18988TIP3 H213539 3.348 5.764 12.666 0.1394 1.6044 -0.8715 18989TIP3 OH213540 3.465 11.171 4.538 0.2923 -0.3669 -0.3685 18989TIP3 H113541 3.455 11.261 4.567 2.3496 0.1707 -1.1560 18989TIP3 H213542 3.392 11.157 4.477 0.7405 1.2491 -1.3193 18990TIP3 OH213543 5.506 11.571 0.443 0.4499 -0.2731 0.2468 18990TIP3 H113544 5.554 11.532 0.515 1.1935 2.1142 1.1368 18990TIP3 H213545 5.414 11.550 0.461 0.6085 0.3749 1.9829 18991TIP3 OH213546 6.312 9.900 11.782 0.0948 -0.2863 0.3742 18991TIP3 H113547 6.387 9.959 11.777 0.3278 -0.5599 0.6069 18991TIP3 H213548 6.239 9.950 11.745 0.3903 -0.0179 0.1544 18992TIP3 OH213549 4.964 10.836 12.518 0.1274 0.7306 -0.0602 18992TIP3 H113550 4.938 10.912 12.465 0.3814 1.1395 0.3939 18992TIP3 H213551 4.884 10.813 12.566 0.1996 1.0769 0.2351 18993TIP3 OH213552 8.554 0.888 1.583 -0.8115 0.1345 0.9481 18993TIP3 H113553 8.605 0.807 1.581 0.2557 0.7934 0.6236 18993TIP3 H213554 8.472 0.866 1.538 -0.8765 -0.9782 1.5925 18994TIP3 OH213555 2.797 9.314 4.338 -0.5179 -0.2751 0.1409 18994TIP3 H113556 2.845 9.383 4.293 1.3863 -1.0213 0.8918 18994TIP3 H213557 2.706 9.327 4.313 0.1384 0.8570 -1.8491 18995TIP3 OH213558 6.645 3.208 4.573 -0.0209 -0.1714 0.1789 18995TIP3 H113559 6.562 3.253 4.558 0.4005 0.5511 -0.0414 18995TIP3 H213560 6.636 3.169 4.660 -1.4483 -2.0761 -0.7464 18996TIP3 OH213561 1.018 3.892 8.778 -0.2253 -0.0253 -0.6722 18996TIP3 H113562 1.100 3.933 8.805 0.2080 -0.9071 -0.6094 18996TIP3 H213563 0.949 3.946 8.816 0.3370 0.3507 -0.1877 18997TIP3 OH213564 9.611 8.709 2.145 0.1200 -0.2618 -0.7156 18997TIP3 H113565 9.655 8.686 2.063 -2.3646 -0.8030 -1.9824 18997TIP3 H213566 9.559 8.787 2.124 -2.1083 -1.5525 -0.3029 18998TIP3 OH213567 7.702 11.686 3.498 -0.1089 0.6472 -0.0169 18998TIP3 H113568 7.633 11.707 3.434 -0.5799 0.2215 0.3358 18998TIP3 H213569 7.696 11.591 3.509 0.5692 0.6025 -0.0099 18999TIP3 OH213570 7.341 3.606 11.125 -0.4917 -0.1955 0.0422 18999TIP3 H113571 7.302 3.653 11.051 0.9941 0.0557 -0.6074 18999TIP3 H213572 7.395 3.538 11.085 0.0735 -0.2687 0.9046 19000TIP3 OH213573 4.394 5.984 4.402 -0.2703 0.4220 -0.0413 19000TIP3 H113574 4.316 5.947 4.362 -0.1904 0.9225 -0.6778 19000TIP3 H213575 4.415 5.924 4.473 0.0245 -0.9108 -1.2074 19001TIP3 OH213576 2.257 2.340 11.937 0.5855 0.0600 -0.4521 19001TIP3 H113577 2.186 2.279 11.957 -1.6850 1.3049 -3.7712 19001TIP3 H213578 2.250 2.409 12.003 1.1474 -1.6288 1.4347 19002TIP3 OH213579 10.442 0.856 2.444 0.0030 0.2538 0.3164 19002TIP3 H113580 10.494 0.813 2.376 0.0671 -0.3007 0.7156 19002TIP3 H213581 10.490 0.937 2.462 -0.1718 0.5580 -0.5054 19003TIP3 OH213582 11.662 9.317 12.016 0.5365 -0.3440 0.6038 19003TIP3 H113583 11.720 9.378 12.062 1.0052 0.0073 -0.4228 19003TIP3 H213584 11.721 9.269 11.957 -0.1253 -0.4805 0.0544 19004TIP3 OH213585 9.796 2.276 1.157 0.2983 0.4966 0.2810 19004TIP3 H113586 9.733 2.229 1.212 0.9933 -1.8773 -0.7946 19004TIP3 H213587 9.856 2.208 1.128 1.6071 2.1823 -1.1275 19005TIP3 OH213588 7.475 10.960 10.145 -0.0151 0.0597 0.1684 19005TIP3 H113589 7.562 10.927 10.124 -0.8785 -1.5558 -1.0543 19005TIP3 H213590 7.450 10.914 10.225 0.6017 1.2452 1.0766 19006TIP3 OH213591 4.886 3.413 9.028 0.1193 0.2420 0.1644 19006TIP3 H113592 4.798 3.419 8.990 0.4288 0.4003 -0.5429 19006TIP3 H213593 4.909 3.504 9.048 1.0487 0.5042 -1.8415 19007TIP3 OH213594 8.793 6.677 1.719 0.0423 -0.2673 -0.5925 19007TIP3 H113595 8.755 6.675 1.807 3.0655 0.0264 0.8694 19007TIP3 H213596 8.792 6.770 1.695 -1.0392 -0.3786 -1.0275 19008TIP3 OH213597 8.153 5.565 2.467 -0.1372 0.4409 0.1732 19008TIP3 H113598 8.172 5.500 2.534 0.4701 -0.7784 -1.1205 19008TIP3 H213599 8.209 5.640 2.488 -1.9565 1.2668 2.5743 19009TIP3 OH213600 11.226 1.293 2.502 0.3524 0.4125 -0.3101 19009TIP3 H113601 11.167 1.353 2.547 1.2074 1.5820 -0.7201 19009TIP3 H213602 11.302 1.345 2.480 0.4245 -0.3982 -2.1746 19010TIP3 OH213603 7.995 8.686 0.208 0.3444 0.3164 0.1275 19010TIP3 H113604 8.062 8.669 0.143 0.4203 0.3555 0.1953 19010TIP3 H213605 8.043 8.701 0.290 0.2888 0.8969 0.0637 19011TIP3 OH213606 1.247 5.122 0.153 -0.0785 0.3375 -0.2407 19011TIP3 H113607 1.170 5.147 0.203 0.6418 0.2716 0.9347 19011TIP3 H213608 1.319 5.172 0.191 0.3171 1.1888 -1.9952 19012TIP3 OH213609 6.389 4.953 4.657 0.3970 0.3896 -0.0415 19012TIP3 H113610 6.428 5.033 4.692 -1.1906 2.1506 -2.0290 19012TIP3 H213611 6.440 4.934 4.578 0.1336 0.0551 -0.1350 19013TIP3 OH213612 9.464 8.965 2.122 0.4965 0.1472 0.1366 19013TIP3 H113613 9.489 9.005 2.038 -0.4613 -0.5992 -0.5353 19013TIP3 H213614 9.382 8.919 2.102 -0.2221 0.6943 1.7075 19014TIP3 OH213615 10.181 3.978 3.760 -0.0729 -0.2789 -0.2636 19014TIP3 H113616 10.212 4.052 3.708 -1.2445 1.6667 1.6166 19014TIP3 H213617 10.159 3.911 3.696 0.5050 1.1883 -2.0943 19015TIP3 OH213618 8.138 10.830 12.181 -0.1854 0.0214 -0.2576 19015TIP3 H113619 8.154 10.900 12.117 0.1152 1.1672 1.0098 19015TIP3 H213620 8.060 10.858 12.227 0.2131 -0.2341 0.5852 19016TIP3 OH213621 3.097 1.528 10.167 0.7617 -0.2158 -0.7329 19016TIP3 H113622 3.138 1.608 10.200 1.5940 -0.7389 -0.4837 19016TIP3 H213623 3.136 1.514 10.081 1.0342 -0.6607 -0.5387 19017TIP3 OH213624 10.882 9.239 1.563 -0.6952 0.4734 0.2155 19017TIP3 H113625 10.922 9.152 1.556 -0.9704 0.4408 -1.4571 19017TIP3 H213626 10.944 9.290 1.614 0.8353 0.0274 -1.1205 19018TIP3 OH213627 9.602 2.077 1.254 -0.0284 0.8127 0.1221 19018TIP3 H113628 9.516 2.113 1.234 -0.1865 0.7877 0.7382 19018TIP3 H213629 9.615 2.097 1.347 0.0849 -0.3114 0.3572 19019TIP3 OH213630 1.710 5.318 12.169 0.1224 -0.1090 0.0948 19019TIP3 H113631 1.731 5.412 12.170 1.4868 -0.3851 -0.8428 19019TIP3 H213632 1.734 5.289 12.081 -3.3511 -0.6997 -0.8141 19020TIP3 OH213633 2.186 8.337 10.473 -0.0891 0.2684 -0.5692 19020TIP3 H113634 2.271 8.325 10.429 0.2650 1.9080 -0.3886 19020TIP3 H213635 2.194 8.421 10.518 -1.2987 -0.2601 0.6990 19021TIP3 OH213636 6.984 4.032 9.686 -0.2915 -0.8492 0.4835 19021TIP3 H113637 6.956 3.967 9.751 0.6152 -1.1276 0.6057 19021TIP3 H213638 7.072 4.057 9.714 -0.0307 -0.7141 -0.4519 19022TIP3 OH213639 0.960 9.641 0.168 -0.1674 -0.4214 0.0144 19022TIP3 H113640 0.934 9.664 0.079 0.6836 -0.1857 -0.1830 19022TIP3 H213641 0.887 9.671 0.223 -0.0534 0.7755 -0.4545 19023TIP3 OH213642 5.181 2.431 0.270 -0.1527 0.3797 0.8067 19023TIP3 H113643 5.276 2.433 0.272 -0.1243 0.7952 -0.3537 19023TIP3 H213644 5.159 2.372 0.199 -0.7348 1.7589 -0.2004 19024TIP3 OH213645 5.733 8.067 1.904 -0.4411 -0.2027 0.1458 19024TIP3 H113646 5.779 8.090 1.984 0.6945 0.1328 -0.5830 19024TIP3 H213647 5.797 8.017 1.853 -1.1548 -0.4351 -0.5364 19025TIP3 OH213648 10.087 1.852 3.084 -0.1362 -0.2913 -0.4769 19025TIP3 H113649 10.035 1.923 3.045 -0.3044 0.0267 0.3042 19025TIP3 H213650 10.153 1.832 3.018 -1.3991 -0.8978 -1.6213 19026TIP3 OH213651 7.499 2.313 11.763 0.0870 0.4316 -0.0712 19026TIP3 H113652 7.481 2.379 11.829 2.0222 -0.5634 1.5448 19026TIP3 H213653 7.549 2.359 11.695 -0.6447 1.1205 -0.1625 19027TIP3 OH213654 6.278 6.938 10.100 0.1653 -0.1773 0.6358 19027TIP3 H113655 6.279 6.893 10.016 0.5789 -0.5318 0.8248 19027TIP3 H213656 6.351 6.999 10.096 1.4327 -1.5653 1.4500 19028TIP3 OH213657 9.950 7.361 1.174 0.8277 0.0869 0.4079 19028TIP3 H113658 9.902 7.296 1.123 1.3297 0.1480 -0.1518 19028TIP3 H213659 9.985 7.421 1.108 1.4809 0.1668 0.8276 19029TIP3 OH213660 0.090 6.709 0.434 -0.5091 0.1926 -0.6273 19029TIP3 H113661 0.035 6.682 0.360 -1.2982 1.4050 -0.5114 19029TIP3 H213662 0.063 6.652 0.506 0.0149 -0.7545 -1.1629 19030TIP3 OH213663 3.932 8.498 1.809 -0.4372 -0.1184 -0.6431 19030TIP3 H113664 3.907 8.427 1.869 -0.6815 -0.1302 -0.7575 19030TIP3 H213665 3.917 8.462 1.722 2.8904 -1.2707 -0.8939 19031TIP3 OH213666 0.888 7.890 0.371 0.2677 0.4916 -0.7612 19031TIP3 H113667 0.973 7.923 0.342 0.1438 0.5499 -1.0659 19031TIP3 H213668 0.910 7.818 0.430 0.5314 0.1175 -1.2974 19032TIP3 OH213669 4.632 11.797 4.686 0.4855 -0.4123 0.1197 19032TIP3 H113670 4.668 11.885 4.691 0.9839 -0.6753 1.6020 19032TIP3 H213671 4.539 11.808 4.702 0.4181 -0.0755 -0.4888 19033TIP3 OH213672 1.518 7.665 9.557 0.4491 0.2478 -0.3031 19033TIP3 H113673 1.443 7.723 9.545 1.0481 0.8721 -1.1806 19033TIP3 H213674 1.518 7.645 9.650 0.1461 1.5618 0.0023 19034TIP3 OH213675 0.110 10.702 3.368 0.3745 -0.1790 -0.4558 19034TIP3 H113676 0.062 10.744 3.439 1.7765 -1.0593 1.0712 19034TIP3 H213677 0.064 10.730 3.288 -0.7195 1.5390 0.7113 19035TIP3 OH213678 2.387 5.371 0.236 -0.0684 -0.4766 -0.1888 19035TIP3 H113679 2.473 5.399 0.204 -0.0571 -0.1671 0.1085 19035TIP3 H213680 2.364 5.435 0.303 -0.7964 -0.2124 -0.6732 19036TIP3 OH213681 0.724 7.924 2.116 -0.1954 0.1836 -0.3742 19036TIP3 H113682 0.768 7.875 2.186 -0.3546 0.7694 0.1474 19036TIP3 H213683 0.787 7.993 2.093 -0.1555 0.0065 -0.7855 19037TIP3 OH213684 4.134 7.499 2.037 0.1007 0.2974 -0.7306 19037TIP3 H113685 4.136 7.432 2.105 0.0693 1.9403 0.9475 19037TIP3 H213686 4.186 7.461 1.965 -2.5542 -2.8665 -1.2292 19038TIP3 OH213687 6.816 0.565 2.526 0.1381 -0.3297 0.1238 19038TIP3 H113688 6.779 0.653 2.533 0.1062 -0.4862 2.7150 19038TIP3 H213689 6.889 0.574 2.465 -2.2212 0.6121 -2.8077 19039TIP3 OH213690 0.833 2.989 2.308 0.0129 -0.3109 -0.1591 19039TIP3 H113691 0.787 2.952 2.383 0.6003 -0.7156 0.0131 19039TIP3 H213692 0.863 3.075 2.338 1.8359 -1.1970 0.7407 19040TIP3 OH213693 3.128 6.740 3.205 -0.5423 0.2850 -0.1279 19040TIP3 H113694 3.188 6.813 3.191 -0.6579 0.5457 0.6647 19040TIP3 H213695 3.172 6.664 3.169 1.0474 0.1454 1.9110 19041TIP3 OH213696 10.945 5.534 1.147 -0.0098 -0.1555 -0.3691 19041TIP3 H113697 10.999 5.490 1.082 -0.5024 -0.7555 -0.3818 19041TIP3 H213698 10.945 5.475 1.222 1.4341 1.0130 0.6075 19042TIP3 OH213699 0.262 10.567 12.956 -0.4099 0.1629 -0.5407 19042TIP3 H113700 0.323 10.586 13.027 0.6901 1.4288 -1.7472 19042TIP3 H213701 0.179 10.606 12.983 0.0471 0.7920 -0.0090 19043TIP3 OH213702 2.415 3.631 12.783 0.0779 0.4588 0.0560 19043TIP3 H113703 2.416 3.583 12.866 -0.5926 -0.8795 -0.6763 19043TIP3 H213704 2.506 3.633 12.755 0.6522 2.6892 1.7420 19044TIP3 OH213705 11.816 9.405 2.915 0.2164 0.4551 0.7612 19044TIP3 H113706 11.875 9.480 2.905 1.8105 -0.9115 -0.8151 19044TIP3 H213707 11.875 9.330 2.922 -1.3416 -0.9341 -0.3567 19045TIP3 OH213708 9.540 9.983 0.723 0.1028 0.6642 0.7584 19045TIP3 H113709 9.476 9.933 0.773 0.5125 -0.0001 0.6331 19045TIP3 H213710 9.572 9.922 0.657 -0.7145 1.6441 -0.5995 19046TIP3 OH213711 7.010 2.453 1.483 -0.3554 -0.3068 0.2858 19046TIP3 H113712 7.012 2.368 1.441 -1.2400 -0.5769 0.7508 19046TIP3 H213713 7.067 2.508 1.430 0.0138 -1.1194 -0.1711 19047TIP3 OH213714 6.832 4.455 2.319 0.5350 0.1603 0.5390 19047TIP3 H113715 6.746 4.442 2.360 0.1311 0.9503 -0.0171 19047TIP3 H213716 6.871 4.527 2.368 0.8793 -0.1934 0.7857 19048TIP3 OH213717 0.312 10.037 8.786 0.0401 0.1097 0.4790 19048TIP3 H113718 0.325 9.996 8.701 0.8287 1.4953 -0.0816 19048TIP3 H213719 0.219 10.021 8.806 -0.4090 0.6371 -1.0937 19049TIP3 OH213720 0.542 8.995 3.980 0.0927 0.0199 0.7052 19049TIP3 H113721 0.448 9.002 3.999 -0.0015 1.9828 -0.2356 19049TIP3 H213722 0.585 9.006 4.065 -0.5113 -1.5369 1.2419 19050TIP3 OH213723 5.756 11.079 11.033 -0.2472 0.3302 -0.5188 19050TIP3 H113724 5.766 10.998 10.984 -1.0955 0.4943 -1.0025 19050TIP3 H213725 5.797 11.146 10.977 -1.4459 0.5601 -1.1772 19051TIP3 OH213726 6.784 9.704 4.233 0.0577 -1.0101 -0.7092 19051TIP3 H113727 6.859 9.732 4.286 -1.0101 -0.4094 0.5448 19051TIP3 H213728 6.746 9.631 4.282 -1.7231 0.3895 0.1123 19052TIP3 OH213729 9.586 6.825 0.399 0.0179 0.5466 0.4288 19052TIP3 H113730 9.514 6.875 0.360 0.7660 2.0216 0.8417 19052TIP3 H213731 9.647 6.810 0.327 -0.4531 -0.2596 0.1887 19053TIP3 OH213732 9.150 2.498 1.035 -0.5233 -0.2606 0.3942 19053TIP3 H113733 9.109 2.526 1.117 -0.3768 0.2516 0.2955 19053TIP3 H213734 9.230 2.551 1.029 0.3569 -1.5036 0.7682 19054TIP3 OH213735 0.457 11.460 2.220 0.1248 0.9127 -0.0323 19054TIP3 H113736 0.490 11.458 2.130 -0.0056 1.6320 -0.0960 19054TIP3 H213737 0.390 11.392 2.222 0.1090 0.9121 -0.4840 19055TIP3 OH213738 7.176 7.730 2.464 -0.3994 0.0764 -0.2265 19055TIP3 H113739 7.158 7.646 2.422 0.1691 -0.4127 0.4905 19055TIP3 H213740 7.180 7.710 2.557 -0.5815 0.9642 -0.0166 19056TIP3 OH213741 4.457 5.699 2.970 0.2572 0.6464 -0.0071 19056TIP3 H113742 4.375 5.724 3.012 0.9448 0.4946 1.5002 19056TIP3 H213743 4.509 5.780 2.967 0.7077 0.3881 0.6376 19057TIP3 OH213744 10.799 10.004 0.695 -0.1830 -0.4001 0.4681 19057TIP3 H113745 10.778 10.022 0.604 -1.7444 1.2531 1.0834 19057TIP3 H213746 10.724 9.953 0.727 0.7877 -1.7870 0.6239 19058TIP3 OH213747 6.203 4.002 3.643 0.1426 -0.7163 0.1346 19058TIP3 H113748 6.273 4.035 3.698 0.2634 -0.2372 -0.3063 19058TIP3 H213749 6.159 4.080 3.609 0.4307 -0.9960 -0.9137 19059TIP3 OH213750 6.365 0.527 9.286 -0.3540 0.1304 0.0093 19059TIP3 H113751 6.390 0.596 9.347 0.1056 1.0206 -1.1395 19059TIP3 H213752 6.313 0.572 9.219 0.5267 -0.4900 -1.1269 19060TIP3 OH213753 11.584 4.573 0.152 -0.3979 0.3551 0.4303 19060TIP3 H113754 11.529 4.649 0.134 -1.4147 -0.6866 -1.0927 19060TIP3 H213755 11.629 4.556 0.069 -0.4230 -0.8744 0.6447 19061TIP3 OH213756 1.609 1.389 11.765 -0.1292 0.0829 -0.6264 19061TIP3 H113757 1.657 1.344 11.695 1.4826 -0.8444 0.9769 19061TIP3 H213758 1.529 1.337 11.776 0.2347 -0.5591 -0.9220 19062TIP3 OH213759 1.093 9.817 10.750 -0.0812 -0.0264 -0.3914 19062TIP3 H113760 1.081 9.753 10.680 1.1814 -0.3898 -0.3028 19062TIP3 H213761 1.080 9.767 10.831 -1.6454 0.4162 -0.3509 19063TIP3 OH213762 4.718 10.196 0.630 0.0240 0.5496 0.0436 19063TIP3 H113763 4.670 10.269 0.592 -2.8176 -1.6911 -1.0654 19063TIP3 H213764 4.720 10.130 0.560 3.3224 -0.1924 0.6515 19064TIP3 OH213765 9.377 3.829 2.262 0.6850 0.3833 0.0537 19064TIP3 H113766 9.309 3.807 2.326 -0.7673 -0.7052 -1.7588 19064TIP3 H213767 9.447 3.766 2.279 0.2166 -0.0476 0.4106 19065TIP3 OH213768 8.607 11.197 8.583 -0.5114 -0.2860 0.0920 19065TIP3 H113769 8.692 11.234 8.609 -0.2647 -0.2762 -0.6823 19065TIP3 H213770 8.576 11.256 8.515 -0.2233 -1.3546 -0.9985 19066TIP3 OH213771 10.657 8.293 9.184 -0.0973 -0.3919 -0.4236 19066TIP3 H113772 10.712 8.366 9.158 0.0606 -0.6804 -0.9157 19066TIP3 H213773 10.630 8.313 9.274 -0.6954 0.6483 -0.8160 19067TIP3 OH213774 6.655 11.476 3.332 0.2340 -0.2856 -0.9027 19067TIP3 H113775 6.597 11.421 3.280 1.5347 -1.0782 -1.5690 19067TIP3 H213776 6.612 11.562 3.334 -0.3855 -0.5394 -2.3510 19068TIP3 OH213777 9.621 11.132 0.788 -0.4839 -0.0384 -0.0107 19068TIP3 H113778 9.579 11.049 0.809 0.3924 -0.3578 0.5570 19068TIP3 H213779 9.580 11.195 0.848 -0.8078 -0.1594 -0.1050 19069TIP3 OH213780 5.855 4.868 0.931 -0.1861 0.1293 0.3681 19069TIP3 H113781 5.789 4.931 0.904 0.9044 1.4250 0.6014 19069TIP3 H213782 5.877 4.892 1.021 -0.8287 -1.5640 1.0310 19070TIP3 OH213783 1.367 2.111 8.434 0.9890 -0.4434 0.5478 19070TIP3 H113784 1.286 2.073 8.401 0.8169 -0.3132 0.8206 19070TIP3 H213785 1.344 2.200 8.460 1.6215 0.2330 -1.0843 19071TIP3 OH213786 3.658 0.862 12.056 0.1154 -0.1680 -0.4113 19071TIP3 H113787 3.722 0.791 12.047 1.0629 0.5738 0.3176 19071TIP3 H213788 3.692 0.916 12.127 -1.8890 -0.3301 0.7191 19072TIP3 OH213789 0.064 1.411 12.464 0.0504 -0.1872 0.5995 19072TIP3 H113790 0.128 1.358 12.416 -0.6766 -0.5252 -0.0131 19072TIP3 H213791 0.034 1.354 12.535 0.2969 -0.0914 0.7809 19073TIP3 OH213792 0.044 5.441 2.817 0.3595 0.3682 0.3306 19073TIP3 H113793 -0.006 5.498 2.877 1.8710 0.7381 1.2959 19073TIP3 H213794 0.133 5.476 2.820 0.9454 -0.9927 -0.4291 19074TIP3 OH213795 9.123 5.317 4.179 0.0171 -0.0015 -0.5537 19074TIP3 H113796 9.029 5.328 4.164 0.2080 -1.3727 -3.3410 19074TIP3 H213797 9.132 5.229 4.215 0.2659 0.0523 -0.4784 19075TIP3 OH213798 7.421 8.390 1.396 0.1387 0.3732 0.1539 19075TIP3 H113799 7.428 8.296 1.412 3.8273 0.3221 -0.9163 19075TIP3 H213800 7.362 8.397 1.321 -1.6823 -0.8497 1.3732 19076TIP3 OH213801 0.828 9.128 8.400 0.0263 0.7255 0.3776 19076TIP3 H113802 0.825 9.108 8.493 1.3172 -0.4735 0.1902 19076TIP3 H213803 0.741 9.102 8.367 -1.2363 3.1517 1.5576 19077TIP3 OH213804 2.938 10.788 0.101 0.2532 0.3557 -0.2924 19077TIP3 H113805 2.928 10.700 0.136 0.7561 0.5184 0.2888 19077TIP3 H213806 2.849 10.821 0.091 0.0827 0.0606 0.2267 19078TIP3 OH213807 3.154 2.510 9.875 0.2600 -0.5138 -0.1095 19078TIP3 H113808 3.149 2.459 9.794 1.8720 -0.9354 0.0185 19078TIP3 H213809 3.114 2.594 9.853 1.8165 -0.1393 -1.7550 19079TIP3 OH213810 4.121 11.138 12.518 0.1516 -0.0630 0.2050 19079TIP3 H113811 4.055 11.196 12.480 -0.6149 -0.5346 0.7972 19079TIP3 H213812 4.205 11.176 12.490 -0.3473 0.9088 -0.0198 19080TIP3 OH213813 5.426 3.336 4.258 -0.0128 0.6543 0.7040 19080TIP3 H113814 5.435 3.280 4.335 0.8156 -0.4471 -0.1450 19080TIP3 H213815 5.344 3.308 4.217 -1.2496 2.2691 1.9278 19081TIP3 OH213816 4.545 8.840 1.855 -0.5185 0.1430 -0.2201 19081TIP3 H113817 4.464 8.856 1.807 -0.9189 -0.2894 0.3040 19081TIP3 H213818 4.534 8.753 1.893 0.0091 0.2617 0.2264 19082TIP3 OH213819 0.683 1.642 3.760 1.1095 -0.6114 0.1275 19082TIP3 H113820 0.631 1.722 3.769 -2.4244 -2.5557 -0.9749 19082TIP3 H213821 0.692 1.629 3.665 0.3988 -2.1828 0.2408 19083TIP3 OH213822 0.664 7.618 8.969 -0.5600 0.2400 0.3482 19083TIP3 H113823 0.612 7.538 8.974 0.3328 -0.4121 -0.4394 19083TIP3 H213824 0.739 7.595 8.915 1.4227 0.6632 2.7328 19084TIP3 OH213825 3.075 6.038 2.536 -0.0814 0.1006 -0.2996 19084TIP3 H113826 3.162 6.078 2.537 0.0727 -0.1769 1.7219 19084TIP3 H213827 3.067 5.999 2.449 1.4546 0.8855 -0.8227 19085TIP3 OH213828 5.484 11.705 0.057 0.1841 0.8492 0.3213 19085TIP3 H113829 5.459 11.640 -0.008 2.8436 -1.4810 1.4545 19085TIP3 H213830 5.564 11.744 0.022 0.2050 1.4455 1.0093 19086TIP3 OH213831 9.781 11.568 10.248 -0.0194 0.2606 -0.1812 19086TIP3 H113832 9.802 11.654 10.212 -2.5848 1.4004 0.8072 19086TIP3 H213833 9.805 11.507 10.179 0.8072 1.8506 -1.3750 19087TIP3 OH213834 7.220 6.064 1.468 -0.2394 -0.2746 -0.9506 19087TIP3 H113835 7.178 5.994 1.417 -1.7213 0.0237 -0.2173 19087TIP3 H213836 7.196 6.044 1.558 -0.6588 1.1351 -0.7302 19088TIP3 OH213837 4.653 6.545 3.413 0.5688 -0.7461 0.1302 19088TIP3 H113838 4.604 6.593 3.347 0.8538 1.5523 1.4951 19088TIP3 H213839 4.706 6.482 3.363 -0.0253 0.1644 -1.7181 19089TIP3 OH213840 2.062 1.212 11.382 -0.0539 -0.1101 -0.4142 19089TIP3 H113841 2.087 1.136 11.435 -0.4221 1.6119 2.4146 19089TIP3 H213842 2.144 1.258 11.366 -0.2245 0.8441 1.2028 19090TIP3 OH213843 2.906 7.837 11.573 -0.3293 0.3698 -0.2115 19090TIP3 H113844 2.870 7.793 11.495 -0.2103 -0.0442 -0.0349 19090TIP3 H213845 2.890 7.776 11.644 -1.9099 1.4200 0.3950 19091TIP3 OH213846 0.772 7.547 9.304 -0.3508 -0.1779 -0.0350 19091TIP3 H113847 0.782 7.627 9.253 -0.2442 -0.2501 -0.1294 19091TIP3 H213848 0.693 7.561 9.356 -0.5602 -0.1760 -0.3559 19092TIP3 OH213849 7.446 7.076 1.037 0.5237 0.5557 -0.2145 19092TIP3 H113850 7.510 7.103 0.971 -1.8630 2.4014 -1.9469 19092TIP3 H213851 7.375 7.037 0.987 -1.7388 2.7585 1.0916 19093TIP3 OH213852 11.496 6.168 2.835 -0.2898 -0.7121 -0.4371 19093TIP3 H113853 11.404 6.190 2.847 0.0664 0.4069 0.4860 19093TIP3 H213854 11.518 6.115 2.912 -0.0477 -0.5288 -0.3765 19094TIP3 OH213855 7.306 10.816 1.689 -0.0031 0.5292 0.0446 19094TIP3 H113856 7.337 10.766 1.765 -3.8992 0.8200 2.0786 19094TIP3 H213857 7.275 10.750 1.627 -0.9044 0.3034 0.7176 19095TIP3 OH213858 10.716 11.578 4.306 -0.1229 -0.1636 0.4073 19095TIP3 H113859 10.800 11.562 4.349 1.1794 -0.4966 -2.0523 19095TIP3 H213860 10.651 11.548 4.368 1.6297 -1.0152 1.9265 19096TIP3 OH213861 6.066 10.993 0.414 -0.2148 -0.8926 0.1873 19096TIP3 H113862 6.113 11.070 0.445 -1.2058 -0.3547 0.3695 19096TIP3 H213863 5.994 11.027 0.362 -0.1360 -1.7245 -0.5032 19097TIP3 OH213864 5.229 1.957 0.584 0.1969 -0.6427 0.0168 19097TIP3 H113865 5.308 1.927 0.539 2.0752 0.8865 2.0058 19097TIP3 H213866 5.241 2.052 0.591 -2.3733 -0.2128 -0.5052 19098TIP3 OH213867 1.715 2.623 11.436 0.1649 -0.1807 0.0436 19098TIP3 H113868 1.644 2.614 11.500 0.6157 0.8435 0.7097 19098TIP3 H213869 1.744 2.533 11.419 -0.6151 -0.5322 0.5202 19099TIP3 OH213870 4.603 1.429 1.975 0.0621 -0.1175 -0.2222 19099TIP3 H113871 4.667 1.362 2.001 1.3266 1.4883 1.0560 19099TIP3 H213872 4.656 1.496 1.931 -0.9715 0.5957 -0.4113 19100TIP3 OH213873 9.706 8.850 4.029 -0.3244 -0.6582 0.1280 19100TIP3 H113874 9.769 8.782 4.054 0.7679 0.3771 0.3067 19100TIP3 H213875 9.749 8.897 3.957 -0.6861 0.3517 0.5564 19101TIP3 OH213876 4.346 4.811 1.816 0.0079 -0.0458 -0.8607 19101TIP3 H113877 4.374 4.844 1.730 1.8882 -0.9485 -0.6533 19101TIP3 H213878 4.365 4.717 1.813 -0.4524 -0.1944 0.3396 19102TIP3 OH213879 7.402 0.767 3.710 -0.0959 0.2010 0.2259 19102TIP3 H113880 7.439 0.712 3.642 -2.6525 -0.0834 -1.0494 19102TIP3 H213881 7.359 0.839 3.663 -1.2825 0.4135 1.5463 19103TIP3 OH213882 1.071 10.798 1.990 0.2384 -0.3031 -0.7075 19103TIP3 H113883 0.996 10.741 2.008 0.5176 -0.7364 -0.9123 19103TIP3 H213884 1.092 10.836 2.076 -1.0894 0.9334 -0.8697 19104TIP3 OH213885 4.585 0.593 12.097 0.2541 -0.0413 -0.2740 19104TIP3 H113886 4.627 0.508 12.103 1.5344 0.4712 -1.3980 19104TIP3 H213887 4.503 0.576 12.051 0.7141 -0.6200 -0.9135 19105TIP3 OH213888 9.871 7.213 2.576 0.6194 0.1150 -0.4673 19105TIP3 H113889 9.860 7.207 2.481 -2.7088 -1.1911 -0.1110 19105TIP3 H213890 9.862 7.123 2.606 -4.4365 0.9554 1.4480 19106TIP3 OH213891 2.002 7.889 1.964 -0.2470 -0.2613 0.5325 19106TIP3 H113892 1.913 7.922 1.951 -0.7456 -1.9284 -0.8049 19106TIP3 H213893 1.997 7.798 1.934 1.7576 -0.5858 1.0842 19107TIP3 OH213894 10.033 5.260 0.273 0.3222 0.5202 0.5147 19107TIP3 H113895 10.105 5.238 0.332 1.0233 1.0948 -0.1057 19107TIP3 H213896 10.044 5.201 0.199 -0.4516 -0.0763 0.8549 19108TIP3 OH213897 9.073 10.980 1.521 0.0815 0.0353 0.0556 19108TIP3 H113898 8.996 10.954 1.469 -1.3844 2.5464 0.8166 19108TIP3 H213899 9.036 11.023 1.598 2.2732 0.6137 0.8375 19109TIP3 OH213900 4.733 10.695 0.130 -0.2745 -0.3080 -0.2574 19109TIP3 H113901 4.818 10.662 0.158 0.0262 -0.1564 -0.9709 19109TIP3 H213902 4.683 10.706 0.211 0.8766 1.0145 0.3169 19110TIP3 OH213903 10.779 10.370 11.183 0.3600 -0.2049 0.7289 19110TIP3 H113904 10.833 10.308 11.135 0.6774 -0.2544 1.1453 19110TIP3 H213905 10.750 10.323 11.261 -0.5943 -0.3006 0.3333 19111TIP3 OH213906 11.001 9.974 3.697 -0.1297 -0.1853 -0.3591 19111TIP3 H113907 11.074 9.912 3.686 -1.3837 -1.5330 -1.5558 19111TIP3 H213908 10.970 9.959 3.786 -0.6006 -1.5385 -0.7286 19112TIP3 OH213909 8.433 0.441 3.882 0.6149 -0.0785 0.0633 19112TIP3 H113910 8.415 0.444 3.788 -0.3031 -0.0335 0.2280 19112TIP3 H213911 8.385 0.364 3.912 1.1602 -0.2741 0.4531 19113TIP3 OH213912 7.481 8.784 3.231 0.2263 0.7138 -0.6477 19113TIP3 H113913 7.460 8.877 3.239 -0.3636 0.6256 -1.0928 19113TIP3 H213914 7.416 8.740 3.286 0.8719 0.5968 0.0347 19114TIP3 OH213915 11.828 3.094 9.380 0.0790 0.5572 -0.2663 19114TIP3 H113916 11.838 3.181 9.419 -0.0416 0.7797 -0.7249 19114TIP3 H213917 11.884 3.096 9.302 -2.3757 1.3735 -2.1444 19115TIP3 OH213918 11.636 9.366 5.463 0.1778 0.0413 0.0451 19115TIP3 H113919 11.722 9.324 5.466 0.1198 -0.0266 2.2153 19115TIP3 H213920 11.585 9.312 5.403 1.2287 -0.7485 -0.1629 19116TIP3 OH213921 9.136 10.243 4.134 -0.4876 -0.1575 -0.4535 19116TIP3 H113922 9.065 10.187 4.166 -0.3472 -0.4797 -0.7050 19116TIP3 H213923 9.215 10.206 4.173 -0.1883 -1.1496 -1.9115 19117TIP3 OH213924 7.907 11.826 8.874 -0.0590 0.4543 0.3770 19117TIP3 H113925 7.972 11.756 8.884 1.1762 1.4682 -0.1947 19117TIP3 H213926 7.825 11.780 8.854 0.6241 -0.8414 0.4404 19118TIP3 OH213927 4.607 3.954 0.977 -0.9206 -0.3460 -0.8393 19118TIP3 H113928 4.673 4.010 1.018 -1.3607 0.9363 -1.7948 19118TIP3 H213929 4.657 3.896 0.920 -0.5046 -0.4839 -0.3377 19119TIP3 OH213930 10.377 1.206 10.707 -0.2164 1.0825 -0.1974 19119TIP3 H113931 10.455 1.262 10.712 0.0123 0.7296 0.2348 19119TIP3 H213932 10.376 1.159 10.790 -0.5938 0.6880 -0.4215 19120TIP3 OH213933 3.619 10.103 10.489 -0.2947 -0.0453 -0.1998 19120TIP3 H113934 3.626 10.073 10.579 1.7194 -2.5852 -1.0587 19120TIP3 H213935 3.705 10.139 10.468 -0.7223 0.4989 -1.1215 19121TIP3 OH213936 6.036 5.382 2.730 0.0244 -0.5698 -0.3154 19121TIP3 H113937 6.025 5.432 2.811 -1.1430 0.0888 -0.8599 19121TIP3 H213938 6.044 5.291 2.759 -1.0313 -0.4142 0.5054 19122TIP3 OH213939 9.591 7.298 8.296 0.1052 0.0604 0.3803 19122TIP3 H113940 9.684 7.322 8.293 0.3435 -0.2950 2.8341 19122TIP3 H213941 9.547 7.378 8.324 -0.2943 0.1081 -0.3638 19123TIP3 OH213942 2.766 5.961 2.193 -0.1411 0.3259 -0.0043 19123TIP3 H113943 2.783 5.918 2.109 2.3918 1.6180 -0.2531 19123TIP3 H213944 2.744 6.051 2.170 -2.3626 0.0190 0.6565 19124TIP3 OH213945 5.254 9.992 10.139 0.4663 -0.3620 0.2813 19124TIP3 H113946 5.190 9.932 10.099 -0.3318 0.2049 0.6706 19124TIP3 H213947 5.269 9.955 10.226 1.8659 -1.3486 -0.3471 19125TIP3 OH213948 10.977 9.419 0.688 -0.0883 0.0072 -0.5303 19125TIP3 H113949 10.965 9.376 0.603 -0.1966 0.5300 -0.7845 19125TIP3 H213950 10.891 9.454 0.710 -0.3520 -1.1780 0.3854 19126TIP3 OH213951 0.601 7.845 10.795 0.0038 -0.1084 -0.3698 19126TIP3 H113952 0.687 7.875 10.826 0.1847 -0.3767 -0.6129 19126TIP3 H213953 0.568 7.789 10.865 -0.4428 0.8286 0.2002 19127TIP3 OH213954 3.299 4.613 0.887 -0.4298 0.5509 0.1761 19127TIP3 H113955 3.272 4.522 0.873 0.1323 0.5551 -1.0594 19127TIP3 H213956 3.256 4.638 0.968 -1.8505 -0.3273 -0.2581 19128TIP3 OH213957 7.068 6.365 8.808 0.0075 -0.4415 0.4127 19128TIP3 H113958 6.975 6.383 8.795 -0.2824 -0.8934 1.7620 19128TIP3 H213959 7.080 6.365 8.903 1.2118 -1.2863 0.2809 19129TIP3 OH213960 9.517 10.054 12.250 0.0429 -0.2514 0.2461 19129TIP3 H113961 9.524 10.043 12.345 1.3794 1.6281 0.4405 19129TIP3 H213962 9.607 10.064 12.221 -0.4374 1.1746 -0.8982 19130TIP3 OH213963 2.893 1.738 11.772 -0.3969 -0.0749 -0.3050 19130TIP3 H113964 2.961 1.682 11.810 -0.4926 0.1020 0.1402 19130TIP3 H213965 2.900 1.820 11.821 -0.3380 0.2625 -0.8715 19131TIP3 OH213966 11.719 4.797 10.673 -0.4940 0.4282 0.3336 19131TIP3 H113967 11.725 4.885 10.712 0.5809 -0.2109 1.6943 19131TIP3 H213968 11.646 4.756 10.717 -0.0932 0.1508 0.7451 19132TIP3 OH213969 10.545 1.832 8.892 0.1991 -0.4583 0.8038 19132TIP3 H113970 10.613 1.885 8.852 -1.0137 0.8967 0.4473 19132TIP3 H213971 10.592 1.771 8.949 1.6339 1.0982 1.3473 19133TIP3 OH213972 2.086 6.160 9.042 0.1245 0.1613 0.4102 19133TIP3 H113973 2.028 6.235 9.032 -1.4691 -0.8157 1.6612 19133TIP3 H213974 2.110 6.160 9.135 -2.4276 -2.4941 1.2368 19134TIP3 OH213975 4.610 6.467 7.986 0.1244 0.1436 -0.3847 19134TIP3 H113976 4.534 6.487 7.932 -0.3508 1.6677 0.7797 19134TIP3 H213977 4.685 6.491 7.931 -0.3065 0.4531 -0.8461 19135TIP3 OH213978 3.051 11.354 10.311 0.1428 -0.0156 -0.5022 19135TIP3 H113979 3.091 11.276 10.350 -0.1370 0.1962 0.2139 19135TIP3 H213980 3.125 11.412 10.294 0.1139 0.6511 1.4360 19136TIP3 OH213981 11.424 3.318 8.012 0.3945 0.7465 -0.3337 19136TIP3 H113982 11.363 3.388 7.987 -0.4022 0.3807 0.5092 19136TIP3 H213983 11.369 3.240 8.020 0.7948 0.5981 1.3284 19137TIP3 OH213984 6.307 2.114 3.943 0.1531 -0.0587 0.0406 19137TIP3 H113985 6.229 2.160 3.912 -0.3164 0.7120 2.2025 19137TIP3 H213986 6.379 2.153 3.895 -0.4600 1.5976 0.3908 19138TIP3 OH213987 5.188 9.410 12.715 0.1361 0.0717 -0.0473 19138TIP3 H113988 5.255 9.353 12.678 1.0004 1.2739 -0.3823 19138TIP3 H213989 5.105 9.372 12.685 0.6872 -0.9877 -0.2697 19139TIP3 OH213990 4.875 8.205 0.774 0.4511 0.4444 0.6326 19139TIP3 H113991 4.823 8.212 0.694 -2.4971 0.0125 2.3611 19139TIP3 H213992 4.906 8.294 0.790 0.4061 0.6900 -0.5538 19140TIP3 OH213993 5.039 1.466 7.695 -0.0424 -0.3081 0.7234 19140TIP3 H113994 5.124 1.448 7.734 -0.0472 -0.0972 0.8348 19140TIP3 H213995 5.017 1.554 7.725 0.1803 0.0614 -0.1608 19141TIP3 OH213996 6.119 8.157 2.292 0.0045 -0.0047 0.4899 19141TIP3 H113997 6.150 8.126 2.378 -0.7832 0.2201 0.8711 19141TIP3 H213998 6.040 8.208 2.313 1.3321 2.4129 -0.0947 19142TIP3 OH213999 7.545 11.264 0.694 0.0124 -0.3137 -0.0917 19142TIP3 H114000 7.582 11.313 0.768 -0.2985 1.2363 -0.9360 19142TIP3 H214001 7.458 11.302 0.681 -0.3039 -1.2152 -0.6802 19143TIP3 OH214002 6.425 1.066 2.901 0.1569 0.0155 0.4739 19143TIP3 H114003 6.468 1.067 2.816 1.6525 -0.3607 1.1893 19143TIP3 H214004 6.396 1.156 2.914 2.1735 0.7004 0.6276 19144TIP3 OH214005 3.090 4.572 2.922 -0.5336 -0.0552 0.3146 19144TIP3 H114006 2.996 4.589 2.924 -0.6167 -0.5327 1.0217 19144TIP3 H214007 3.130 4.658 2.917 -1.0012 0.1621 0.2033 19145TIP3 OH214008 0.548 2.045 11.779 -0.1826 0.3211 0.7216 19145TIP3 H114009 0.514 2.066 11.692 0.3790 0.4751 0.5340 19145TIP3 H214010 0.479 1.994 11.820 0.4618 -1.8123 -0.6757 19146TIP3 OH214011 9.941 5.958 2.842 0.1209 0.4506 0.4170 19146TIP3 H114012 9.987 5.895 2.787 1.4170 2.1716 -0.5641 19146TIP3 H214013 9.865 5.984 2.791 -0.3706 -0.2069 0.7886 19147TIP3 OH214014 5.443 11.272 3.954 0.0309 -0.7556 -0.4899 19147TIP3 H114015 5.440 11.198 3.894 1.1405 -0.0276 -1.4881 19147TIP3 H214016 5.380 11.335 3.919 -0.4186 -0.9347 -0.0234 19148TIP3 OH214017 9.880 4.633 9.455 -0.1132 -0.0622 0.2761 19148TIP3 H114018 9.833 4.689 9.393 1.2865 0.8428 -0.0091 19148TIP3 H214019 9.867 4.544 9.420 -0.9435 0.2363 -0.2194 19149TIP3 OH214020 11.146 11.505 9.359 0.2717 -0.5904 0.2980 19149TIP3 H114021 11.222 11.458 9.392 0.1099 -1.1474 -0.1019 19149TIP3 H214022 11.149 11.590 9.403 2.4519 0.3232 -1.4624 19150TIP3 OH214023 10.246 0.889 12.303 -0.2468 0.3855 0.0811 19150TIP3 H114024 10.288 0.973 12.281 -1.4971 0.4936 -2.1357 19150TIP3 H214025 10.195 0.908 12.382 -0.5764 1.7594 -0.4331 19151TIP3 OH214026 11.773 8.882 3.646 -0.0197 -0.6173 0.1903 19151TIP3 H114027 11.700 8.822 3.662 -0.9468 -0.5818 -3.2576 19151TIP3 H214028 11.734 8.958 3.604 1.6482 0.8551 1.1691 19152TIP3 OH214029 3.883 10.923 12.904 0.3551 0.0375 -0.1649 19152TIP3 H114030 3.816 10.855 12.907 -0.3967 0.6517 -1.8230 19152TIP3 H214031 3.966 10.875 12.908 -0.1742 -0.9252 -0.5641 19153TIP3 OH214032 11.093 5.763 10.073 -0.0238 0.0456 0.5144 19153TIP3 H114033 11.090 5.858 10.064 -4.0112 0.0520 0.1029 19153TIP3 H214034 11.019 5.731 10.021 1.6752 -3.4364 -0.1383 19154TIP3 OH214035 10.448 1.506 0.331 0.7836 0.0269 -0.2471 19154TIP3 H114036 10.518 1.459 0.287 0.2790 -1.1622 0.1824 19154TIP3 H214037 10.374 1.501 0.270 0.8879 0.7772 -0.4470 19155TIP3 OH214038 7.310 0.986 2.010 -0.8841 0.4248 -0.4387 19155TIP3 H114039 7.328 1.009 1.919 3.6571 0.8996 0.3403 19155TIP3 H214040 7.313 0.891 2.012 1.0071 0.4315 -0.6036 19156TIP3 OH214041 2.716 8.453 9.087 -0.3589 -0.1719 -0.3225 19156TIP3 H114042 2.670 8.507 9.022 -0.7915 1.1150 0.9979 19156TIP3 H214043 2.727 8.511 9.163 2.0844 -0.9146 -0.0003 19157TIP3 OH214044 0.386 4.774 10.921 -0.2275 -0.3424 0.2316 19157TIP3 H114045 0.411 4.707 10.857 -0.6790 -0.0339 -0.2804 19157TIP3 H214046 0.290 4.779 10.914 -0.1532 0.7660 -0.1583 19158TIP3 OH214047 3.207 1.650 0.254 0.0917 0.3026 0.1138 19158TIP3 H114048 3.296 1.668 0.225 -0.5480 2.7257 -0.5610 19158TIP3 H214049 3.199 1.696 0.338 -0.9006 1.3043 -0.4996 19159TIP3 OH214050 9.395 5.203 2.102 -0.1345 -0.4304 0.0626 19159TIP3 H114051 9.460 5.207 2.172 0.5364 0.4936 -0.5888 19159TIP3 H214052 9.383 5.293 2.074 1.3592 -0.9194 -2.5474 19160TIP3 OH214053 8.932 6.036 12.200 0.0868 0.0659 -0.2454 19160TIP3 H114054 8.943 6.106 12.137 1.3438 2.0948 2.0547 19160TIP3 H214055 8.838 6.018 12.200 -0.4176 2.4087 -0.2739 19161TIP3 OH214056 7.195 2.091 11.867 0.1619 -0.2610 0.1088 19161TIP3 H114057 7.104 2.120 11.858 0.0961 -0.2090 0.8913 19161TIP3 H214058 7.244 2.154 11.815 -0.4187 -1.4766 -2.0395 19162TIP3 OH214059 8.771 4.156 10.832 -0.5828 0.6403 -0.3948 19162TIP3 H114060 8.768 4.066 10.800 -0.4144 0.3109 0.4867 19162TIP3 H214061 8.772 4.210 10.753 0.3646 -0.1589 -0.9538 19163TIP3 OH214062 9.445 7.100 0.346 -0.0578 -0.1162 0.2487 19163TIP3 H114063 9.402 7.089 0.261 0.6534 0.0028 -0.1326 19163TIP3 H214064 9.373 7.120 0.406 -0.5334 0.1585 -0.3919 19164TIP3 OH214065 4.046 6.931 0.708 0.6580 -0.3197 0.0860 19164TIP3 H114066 4.035 6.916 0.802 0.2293 -2.4716 -0.2572 19164TIP3 H214067 4.139 6.952 0.699 0.5572 0.6622 1.0479 19165TIP3 OH214068 6.293 8.198 9.261 0.0351 -0.0313 0.3248 19165TIP3 H114069 6.338 8.193 9.346 0.2919 0.5988 0.2327 19165TIP3 H214070 6.350 8.253 9.207 -1.0499 1.1526 0.3369 19166TIP3 OH214071 5.580 9.981 10.783 0.9060 0.0180 0.0447 19166TIP3 H114072 5.637 10.045 10.824 1.9512 -0.7211 -0.2007 19166TIP3 H214073 5.620 9.965 10.697 -0.7029 0.8287 -0.8977 19167TIP3 OH214074 10.927 4.815 4.603 -0.0120 -0.3397 -0.6851 19167TIP3 H114075 10.874 4.807 4.683 -1.6108 -0.0421 -1.6537 19167TIP3 H214076 10.896 4.895 4.562 -0.0287 -1.0685 -2.1537 19168TIP3 OH214077 8.327 1.523 0.774 -0.1508 -0.2607 0.7538 19168TIP3 H114078 8.330 1.555 0.684 0.0310 0.9603 1.1698 19168TIP3 H214079 8.238 1.542 0.803 0.8112 2.9521 2.0229 19169TIP3 OH214080 6.339 9.468 11.590 -0.0959 -0.4491 -0.4153 19169TIP3 H114081 6.371 9.528 11.523 1.4464 -1.1154 -0.3215 19169TIP3 H214082 6.339 9.519 11.671 -0.3493 -0.1278 -0.6165 19170TIP3 OH214083 6.864 6.906 12.713 0.6033 0.0072 0.2434 19170TIP3 H114084 6.872 6.908 12.808 -2.1977 0.9539 0.5635 19170TIP3 H214085 6.770 6.908 12.697 0.9932 1.8658 -2.5640 19171TIP3 OH214086 4.085 11.541 3.701 0.3531 -0.1261 -0.2306 19171TIP3 H114087 4.152 11.609 3.693 0.5043 -0.1142 0.9346 19171TIP3 H214088 4.047 11.534 3.614 0.7990 0.9772 -0.5283 19172TIP3 OH214089 11.612 2.204 0.421 0.1991 0.3975 -0.3835 19172TIP3 H114090 11.624 2.294 0.452 1.2960 -0.1277 0.8325 19172TIP3 H214091 11.621 2.210 0.326 -1.6762 1.8357 -0.5300 19173TIP3 OH214092 2.989 5.379 2.431 0.4444 -0.2174 -0.2461 19173TIP3 H114093 2.896 5.402 2.427 0.6882 0.8129 -0.3516 19173TIP3 H214094 3.034 5.463 2.430 1.3391 -0.6418 1.2154 19174TIP3 OH214095 11.457 10.721 1.356 0.8343 -0.5770 0.1481 19174TIP3 H114096 11.470 10.654 1.290 -2.2043 -2.0951 0.9078 19174TIP3 H214097 11.501 10.686 1.434 1.6707 -0.2938 -0.1814 19175TIP3 OH214098 9.462 9.200 9.117 0.4672 0.3601 0.4658 19175TIP3 H114099 9.425 9.267 9.174 0.4716 -1.1941 2.3728 19175TIP3 H214100 9.541 9.170 9.162 1.5090 0.3250 -1.2667 19176TIP3 OH214101 1.178 7.610 0.351 0.4858 0.2948 -0.0640 19176TIP3 H114102 1.191 7.698 0.315 0.0752 0.6359 0.5974 19176TIP3 H214103 1.266 7.581 0.376 0.6150 0.5334 -0.2389 19177TIP3 OH214104 5.562 10.207 11.641 0.4276 -0.3512 0.0081 19177TIP3 H114105 5.639 10.240 11.687 1.5277 -1.1339 -1.1704 19177TIP3 H214106 5.565 10.112 11.656 1.0099 -0.6740 -1.8609 19178TIP3 OH214107 1.454 4.701 11.833 -0.1950 0.2452 -0.1361 19178TIP3 H114108 1.407 4.633 11.786 -0.8344 1.7557 -1.7997 19178TIP3 H214109 1.389 4.740 11.891 0.3899 -1.0675 1.5007 19179TIP3 OH214110 5.018 10.630 1.700 -0.3594 -0.7359 0.4800 19179TIP3 H114111 5.093 10.623 1.759 -1.0240 -1.0158 1.3063 19179TIP3 H214112 5.046 10.584 1.621 0.9146 0.5142 0.1672 19180TIP3 OH214113 11.055 4.208 12.025 -0.0373 -0.3053 -0.0112 19180TIP3 H114114 11.003 4.187 12.103 0.3410 -3.2769 -0.4474 19180TIP3 H214115 11.002 4.176 11.952 -0.4029 2.4649 -1.0908 19181TIP3 OH214116 9.155 11.350 9.217 0.1916 -0.0785 -0.3177 19181TIP3 H114117 9.138 11.403 9.295 -0.7004 0.2512 -0.7192 19181TIP3 H214118 9.169 11.413 9.147 0.9139 -0.3742 -0.4475 19182TIP3 OH214119 7.735 11.772 11.191 -0.3069 0.0328 -0.4918 19182TIP3 H114120 7.782 11.782 11.274 -0.8097 -1.7754 0.0500 19182TIP3 H214121 7.794 11.809 11.125 0.1985 1.2968 0.6162 19183TIP3 OH214122 5.146 1.023 2.581 0.1035 0.1432 0.1027 19183TIP3 H114123 5.083 1.088 2.549 -0.8367 -1.1082 -0.6481 19183TIP3 H214124 5.213 1.020 2.514 0.7753 1.1526 0.6927 19184TIP3 OH214125 6.007 9.461 3.386 0.1356 0.1582 0.1166 19184TIP3 H114126 6.007 9.379 3.436 0.5740 -1.2551 -2.0756 19184TIP3 H214127 6.099 9.488 3.384 0.1278 0.1792 0.0298 19185TIP3 OH214128 10.160 4.799 10.848 0.0846 0.2437 -0.3641 19185TIP3 H114129 10.118 4.812 10.763 0.8221 1.4375 -0.5715 19185TIP3 H214130 10.254 4.804 10.829 0.2814 2.9732 0.7932 19186TIP3 OH214131 1.018 5.570 12.400 0.3428 -0.4990 -0.3389 19186TIP3 H114132 1.062 5.652 12.378 0.0066 -0.0414 0.6562 19186TIP3 H214133 0.934 5.576 12.355 0.8004 -0.8462 -1.2618 19187TIP3 OH214134 9.364 2.056 3.751 0.2757 -0.6268 0.1460 19187TIP3 H114135 9.390 2.145 3.775 1.6475 -1.1842 0.8795 19187TIP3 H214136 9.315 2.066 3.670 1.2928 0.7092 -0.3412 19188TIP3 OH214137 2.455 1.992 1.113 -0.1603 0.6724 -0.4666 19188TIP3 H114138 2.464 2.076 1.158 -0.3578 1.2420 -1.4462 19188TIP3 H214139 2.533 1.986 1.057 -0.3291 0.3809 -0.6751 19189TIP3 OH214140 5.497 0.841 2.875 0.2714 0.6758 0.2523 19189TIP3 H114141 5.410 0.854 2.836 1.3026 0.8859 -2.1799 19189TIP3 H214142 5.518 0.750 2.856 1.3584 1.1516 -1.0257 19190TIP3 OH214143 5.189 9.629 9.910 -0.0741 -0.1181 -0.6262 19190TIP3 H114144 5.237 9.635 9.992 -0.5226 0.2946 -0.3904 19190TIP3 H214145 5.193 9.536 9.887 0.3022 -0.1871 -0.2912 19191TIP3 OH214146 8.345 7.350 12.369 0.7186 -0.2923 -0.1628 19191TIP3 H114147 8.293 7.287 12.418 -0.8385 0.6388 -0.5681 19191TIP3 H214148 8.431 7.308 12.359 0.4728 -1.3053 1.6494 19192TIP3 OH214149 5.682 0.975 12.082 0.1501 0.1551 -0.5300 19192TIP3 H114150 5.741 0.908 12.048 0.6932 -0.1578 0.9598 19192TIP3 H214151 5.714 1.057 12.045 1.4098 -0.0352 0.0852 19193TIP3 OH214152 1.635 2.108 2.969 0.2221 0.0621 -0.2373 19193TIP3 H114153 1.551 2.088 3.011 1.0239 -4.0118 -0.1663 19193TIP3 H214154 1.680 2.165 3.032 -0.6790 -1.6129 2.1114 19194TIP3 OH214155 7.614 5.195 9.714 0.6584 0.5506 0.1718 19194TIP3 H114156 7.530 5.200 9.760 0.7292 -1.9224 0.6913 19194TIP3 H214157 7.673 5.250 9.767 -0.2904 1.2541 0.5380 19195TIP3 OH214158 2.335 4.064 0.192 0.1549 -0.1682 -0.0781 19195TIP3 H114159 2.269 4.017 0.244 -0.9329 -1.6709 -2.6055 19195TIP3 H214160 2.370 3.997 0.134 -0.6102 1.8466 -3.0558 19196TIP3 OH214161 8.394 2.636 11.869 -0.0424 -0.2771 -1.0860 19196TIP3 H114162 8.455 2.566 11.847 1.0024 0.7156 -1.4618 19196TIP3 H214163 8.391 2.691 11.791 -1.1379 -0.0943 -0.9332 19197TIP3 OH214164 3.113 8.702 1.656 0.5849 0.3055 -0.3860 19197TIP3 H114165 3.104 8.776 1.716 1.0886 -0.9229 1.2869 19197TIP3 H214166 3.035 8.705 1.601 0.6202 2.0796 -0.3961 19198TIP3 OH214167 5.709 6.156 9.420 0.1252 -0.1844 -0.1960 19198TIP3 H114168 5.753 6.241 9.413 0.6084 -0.3158 0.9757 19198TIP3 H214169 5.623 6.177 9.455 0.1337 -0.1472 -0.1968 19199TIP3 OH214170 5.249 0.543 3.435 0.4116 0.1297 -0.6475 19199TIP3 H114171 5.292 0.623 3.466 -0.4940 0.4401 -0.1567 19199TIP3 H214172 5.299 0.518 3.357 0.8103 1.0801 -0.7201 19200TIP3 OH214173 4.151 7.336 11.665 0.1948 -0.2616 -0.3717 19200TIP3 H114174 4.173 7.273 11.598 0.9693 -0.6844 0.2674 19200TIP3 H214175 4.107 7.407 11.618 0.4578 -0.6841 -1.2697 19201TIP3 OH214176 3.312 9.334 12.816 -0.2591 0.5694 -0.2327 19201TIP3 H114177 3.353 9.406 12.864 -0.0964 0.7192 -0.5873 19201TIP3 H214178 3.319 9.360 12.724 0.5108 -0.2649 -0.4294 19202TIP3 OH214179 7.241 1.280 2.076 0.3518 0.1122 0.4653 19202TIP3 H114180 7.295 1.202 2.064 1.1794 0.9464 -1.6578 19202TIP3 H214181 7.242 1.323 1.991 1.2571 3.3295 1.9524 19203TIP3 OH214182 5.430 11.207 11.269 -0.1847 -0.0809 0.0038 19203TIP3 H114183 5.379 11.175 11.343 1.2561 -0.1561 1.0002 19203TIP3 H214184 5.495 11.266 11.308 1.0535 -0.6719 -1.0962 19204TIP3 OH214185 8.881 5.307 3.537 0.0612 0.3487 0.1720 19204TIP3 H114186 8.952 5.366 3.508 -0.0941 1.1169 1.2752 19204TIP3 H214187 8.856 5.342 3.623 -2.5203 0.8721 -0.7187 19205TIP3 OH214188 9.266 3.917 4.293 0.5007 0.2624 -0.0865 19205TIP3 H114189 9.319 3.983 4.338 -0.0227 0.4012 0.3398 19205TIP3 H214190 9.177 3.934 4.323 0.1968 0.0913 -0.8679 19206TIP3 OH214191 11.346 2.526 10.742 0.4590 -0.0091 -0.4098 19206TIP3 H114192 11.293 2.593 10.786 2.1137 -0.0424 1.8065 19206TIP3 H214193 11.282 2.470 10.698 -1.3408 0.2801 1.6516 19207TIP3 OH214194 0.038 7.564 9.656 0.4943 -0.1697 0.3676 19207TIP3 H114195 -0.038 7.527 9.611 -0.5913 1.9437 0.3720 19207TIP3 H214196 0.107 7.564 9.590 0.0203 -0.5863 -0.1348 19208TIP3 OH214197 7.524 8.192 9.544 -0.3000 0.3014 0.1209 19208TIP3 H114198 7.536 8.287 9.550 1.9412 0.1177 -0.5037 19208TIP3 H214199 7.433 8.181 9.515 -0.0388 2.3480 -1.7235 19209TIP3 OH214200 5.968 4.158 2.902 0.1896 -1.0299 -0.0907 19209TIP3 H114201 6.059 4.131 2.893 0.1278 -2.2193 2.1856 19209TIP3 H214202 5.920 4.075 2.911 -0.8431 -0.3571 0.7670 19210TIP3 OH214203 10.097 4.530 8.631 -0.2619 0.2969 0.4770 19210TIP3 H114204 10.066 4.586 8.703 1.7667 1.1912 0.7348 19210TIP3 H214205 10.104 4.590 8.556 -2.8091 -0.7163 -0.7075 19211TIP3 OH214206 4.467 9.041 3.283 -0.3996 0.3327 0.2043 19211TIP3 H114207 4.493 8.997 3.364 0.9801 0.2496 -0.2575 19211TIP3 H214208 4.384 9.000 3.259 -1.9677 1.8102 2.6639 19212TIP3 OH214209 0.492 5.363 0.376 -0.2295 -0.2413 -0.3250 19212TIP3 H114210 0.560 5.413 0.331 1.0462 -1.1541 0.5384 19212TIP3 H214211 0.475 5.288 0.319 -1.8339 0.8776 -1.4078 19213TIP3 OH214212 11.721 4.658 0.611 0.2301 0.2790 -0.2274 19213TIP3 H114213 11.808 4.621 0.595 0.5552 0.5871 0.7517 19213TIP3 H214214 11.738 4.742 0.654 -0.5039 1.3020 -1.8142 19214TIP3 OH214215 11.140 0.273 2.714 -0.4409 0.4622 0.1928 19214TIP3 H114216 11.068 0.275 2.778 0.3851 -1.6359 1.2783 19214TIP3 H214217 11.102 0.233 2.637 -0.7294 0.4106 0.3592 19215TIP3 OH214218 7.649 3.453 9.817 -0.2226 0.1999 -0.0528 19215TIP3 H114219 7.595 3.408 9.881 -0.5743 1.7900 0.8393 19215TIP3 H214220 7.599 3.532 9.795 2.1482 2.3340 1.6849 19216TIP3 OH214221 1.773 8.984 5.209 -0.3370 0.2102 -0.4802 19216TIP3 H114222 1.853 8.987 5.262 -1.4671 -0.1572 1.3488 19216TIP3 H214223 1.776 8.899 5.165 -1.2265 -1.3658 2.2333 19217TIP3 OH214224 2.580 5.638 2.269 -0.1127 -0.0602 -0.0424 19217TIP3 H114225 2.513 5.655 2.204 -0.1204 1.8934 0.3959 19217TIP3 H214226 2.576 5.714 2.328 3.1129 0.6722 -0.5627 19218TIP3 OH214227 5.156 9.321 9.518 0.0748 -0.5162 -0.2567 19218TIP3 H114228 5.068 9.359 9.525 0.6912 0.7203 1.2029 19218TIP3 H214229 5.158 9.253 9.586 0.6410 0.3334 0.6051 19219TIP3 OH214230 8.690 10.288 0.577 0.4191 -0.1951 0.5748 19219TIP3 H114231 8.764 10.227 0.587 0.3259 -0.0501 2.5411 19219TIP3 H214232 8.710 10.337 0.498 3.6954 1.4975 2.2529 19220TIP3 OH214233 5.403 9.439 0.581 0.6782 -0.2414 -0.0654 19220TIP3 H114234 5.443 9.417 0.664 1.7032 -2.5144 -1.0877 19220TIP3 H214235 5.472 9.481 0.531 0.3014 0.3725 -0.0875 19221TIP3 OH214236 2.567 0.764 2.849 0.5739 -0.1463 -0.4601 19221TIP3 H114237 2.536 0.855 2.852 -0.1456 -0.3773 -0.6198 19221TIP3 H214238 2.600 0.752 2.760 0.5824 -0.0688 -0.4671 19222TIP3 OH214239 2.989 7.162 9.239 -0.0471 -0.4381 -0.7537 19222TIP3 H114240 2.924 7.114 9.187 -0.0975 0.9253 -2.0108 19222TIP3 H214241 3.032 7.095 9.292 -3.2998 -1.2711 1.1212 19223TIP3 OH214242 1.037 10.258 11.177 0.3779 -0.0820 0.4301 19223TIP3 H114243 1.005 10.315 11.246 -0.6845 -0.2075 0.0609 19223TIP3 H214244 0.960 10.239 11.123 1.3042 0.6198 -1.2257 19224TIP3 OH214245 3.442 8.983 10.800 0.0367 -0.3299 -0.3614 19224TIP3 H114246 3.524 8.947 10.834 -0.4137 -1.5529 -0.5343 19224TIP3 H214247 3.441 8.957 10.708 0.7053 1.9715 -1.0936 19225TIP3 OH214248 7.601 6.362 10.079 -0.2662 0.0422 -0.2934 19225TIP3 H114249 7.593 6.356 10.174 -1.1002 -0.6141 -0.3926 19225TIP3 H214250 7.666 6.431 10.064 -0.5486 0.5425 0.7409 19226TIP3 OH214251 9.778 10.246 3.436 -0.4284 0.1396 -0.0730 19226TIP3 H114252 9.704 10.237 3.495 -1.3500 0.1103 -1.1905 19226TIP3 H214253 9.828 10.166 3.447 -0.4031 0.2863 0.8996 19227TIP3 OH214254 8.875 8.124 0.735 -0.2230 -0.0178 0.1777 19227TIP3 H114255 8.818 8.135 0.659 0.3201 -1.0345 -0.3978 19227TIP3 H214256 8.816 8.094 0.805 -0.7770 1.2133 0.2688 19228TIP3 OH214257 3.338 3.346 3.131 0.6562 0.1158 -0.2239 19228TIP3 H114258 3.300 3.310 3.051 -0.7440 0.9940 0.0113 19228TIP3 H214259 3.335 3.274 3.194 0.3036 -0.1234 -0.5080 19229TIP3 OH214260 6.324 7.987 0.430 -0.4899 0.3355 0.3170 19229TIP3 H114261 6.261 8.010 0.362 1.1943 3.0055 -0.4967 19229TIP3 H214262 6.404 7.965 0.383 -0.3551 -1.6632 1.3694 19230TIP3 OH214263 3.190 1.651 12.192 -0.2538 0.4508 0.3409 19230TIP3 H114264 3.247 1.726 12.208 0.8727 -0.0038 -1.2981 19230TIP3 H214265 3.214 1.587 12.258 1.8574 -0.0822 -0.8494 19231TIP3 OH214266 1.914 9.984 1.873 -0.5420 -0.1565 -0.2017 19231TIP3 H114267 1.992 10.012 1.826 0.4185 -0.8187 0.9499 19231TIP3 H214268 1.947 9.936 1.949 -2.0623 -0.1958 0.4756 19232TIP3 OH214269 4.897 11.761 0.049 0.7052 -0.0427 0.3719 19232TIP3 H114270 4.974 11.783 -0.003 0.4058 -1.0214 -0.5357 19232TIP3 H214271 4.824 11.804 0.004 0.3382 -1.4931 -0.5133 19233TIP3 OH214272 5.148 10.154 10.805 0.0553 0.0585 -0.0094 19233TIP3 H114273 5.099 10.203 10.739 -0.8635 -0.8173 -0.0111 19233TIP3 H214274 5.081 10.127 10.869 1.0390 1.6393 1.7921 19234TIP3 OH214275 7.890 5.981 8.513 0.1420 0.4663 0.0822 19234TIP3 H114276 7.841 6.035 8.575 -0.3557 0.7851 -0.5815 19234TIP3 H214277 7.894 6.033 8.433 1.0715 0.1961 -0.0549 19235TIP3 OH214278 7.430 6.884 10.273 0.4473 -0.4149 0.5191 19235TIP3 H114279 7.445 6.813 10.211 0.1719 -1.4999 1.6625 19235TIP3 H214280 7.502 6.945 10.259 -0.1738 -0.0920 -1.5836 19236TIP3 OH214281 3.492 3.178 11.705 -0.5905 -0.7055 0.0592 19236TIP3 H114282 3.449 3.111 11.759 0.1352 -0.5220 0.8801 19236TIP3 H214283 3.472 3.260 11.749 -1.5988 -0.3429 -1.0270 19237TIP3 OH214284 1.365 7.536 1.302 -0.0198 0.3163 0.9459 19237TIP3 H114285 1.364 7.631 1.307 1.2590 0.4558 -0.5790 19237TIP3 H214286 1.273 7.511 1.299 -0.4897 1.8662 -3.0630 19238TIP3 OH214287 10.038 4.032 12.013 -0.0314 -0.2695 0.4953 19238TIP3 H114288 10.019 4.107 11.958 0.6670 0.0268 0.6422 19238TIP3 H214289 9.953 4.003 12.046 -0.5708 -0.9936 -1.4097 19239TIP3 OH214290 6.000 5.648 1.139 0.2258 0.0265 0.7049 19239TIP3 H114291 5.990 5.646 1.044 2.4290 1.1900 0.3694 19239TIP3 H214292 5.956 5.569 1.170 -1.0750 -0.0589 -1.1911 19240TIP3 OH214293 7.692 3.879 12.277 0.4334 -0.0600 -0.5048 19240TIP3 H114294 7.705 3.785 12.267 -0.7928 -0.1023 -2.0178 19240TIP3 H214295 7.626 3.887 12.347 0.0175 -0.3707 -0.8547 19241TIP3 OH214296 7.732 6.139 2.225 -0.0346 0.2670 0.0457 19241TIP3 H114297 7.693 6.198 2.160 -0.5830 1.6449 1.5600 19241TIP3 H214298 7.691 6.055 2.207 2.8758 -0.6029 -4.0650 19242TIP3 OH214299 7.736 10.999 11.338 0.1617 -0.0370 -0.7839 19242TIP3 H114300 7.694 10.915 11.353 3.4737 -1.5217 1.1160 19242TIP3 H214301 7.738 11.042 11.423 1.8550 0.2173 -0.9025 19243TIP3 OH214302 2.847 3.213 11.450 -0.0090 -0.0547 0.5337 19243TIP3 H114303 2.827 3.198 11.542 1.9031 -0.1630 0.9797 19243TIP3 H214304 2.902 3.138 11.425 0.7055 0.7149 -0.2678 19244TIP3 OH214305 0.407 3.853 2.881 -0.7871 1.2112 0.9185 19244TIP3 H114306 0.387 3.781 2.821 -0.8689 1.4205 0.6937 19244TIP3 H214307 0.406 3.932 2.826 1.3390 1.1768 0.7671 19245TIP3 OH214308 7.782 10.422 0.268 -0.2103 -0.1714 -0.1609 19245TIP3 H114309 7.867 10.388 0.239 -0.1983 0.0897 -0.4354 19245TIP3 H214310 7.794 10.438 0.361 0.0671 -0.0659 -0.2129 19246TIP3 OH214311 4.912 0.979 4.190 -0.2308 -0.2317 -0.4097 19246TIP3 H114312 4.988 1.036 4.175 -1.3602 1.5851 0.4339 19246TIP3 H214313 4.925 0.944 4.278 -0.6258 0.5378 -0.0356 19247TIP3 OH214314 1.313 7.343 11.687 -0.0326 0.1160 -0.1595 19247TIP3 H114315 1.245 7.347 11.619 0.2900 -0.1051 -0.4962 19247TIP3 H214316 1.350 7.432 11.688 -0.4013 0.2688 0.1046 19248TIP3 OH214317 11.461 8.310 3.903 -0.0695 -0.9257 0.2959 19248TIP3 H114318 11.382 8.365 3.904 1.0430 0.8364 -1.3208 19248TIP3 H214319 11.435 8.231 3.856 -1.2477 -1.0976 1.1586 19249TIP3 OH214320 10.262 4.033 9.372 -0.4893 -0.2037 0.2804 19249TIP3 H114321 10.246 4.040 9.278 0.4371 -1.2879 0.0178 19249TIP3 H214322 10.322 3.958 9.380 -0.3303 0.0602 1.7033 19250TIP3 OH214323 3.300 0.718 1.518 0.1247 -0.3435 0.5995 19250TIP3 H114324 3.242 0.739 1.591 0.1259 -0.4672 0.6365 19250TIP3 H214325 3.331 0.803 1.487 1.1128 -0.3402 1.5457 19251TIP3 OH214326 6.913 9.011 12.067 0.0866 -0.1474 0.2092 19251TIP3 H114327 7.003 9.005 12.035 -0.1191 -0.6032 -0.2926 19251TIP3 H214328 6.883 9.097 12.036 0.0437 -0.3880 -0.4227 19252TIP3 OH214329 0.861 5.882 0.741 -0.2111 0.1040 0.0434 19252TIP3 H114330 0.837 5.869 0.833 -1.5074 0.4520 -0.2331 19252TIP3 H214331 0.779 5.905 0.697 0.7862 2.4450 -0.7462 19253TIP3 OH214332 9.189 9.406 3.476 0.0988 0.7817 -0.7619 19253TIP3 H114333 9.237 9.367 3.549 1.1504 1.2545 -1.1870 19253TIP3 H214334 9.107 9.436 3.515 -0.0172 -0.3287 -0.0886 19254TIP3 OH214335 2.937 1.003 10.414 -0.1272 -0.0112 -0.0409 19254TIP3 H114336 2.873 0.971 10.478 1.4064 -0.1647 1.4674 19254TIP3 H214337 2.883 1.042 10.345 -1.8620 -0.5260 0.9505 19255TIP3 OH214338 2.284 2.825 2.115 -0.0583 -0.4332 0.0604 19255TIP3 H114339 2.243 2.907 2.088 0.5301 0.2184 1.0519 19255TIP3 H214340 2.274 2.824 2.211 -0.4700 -1.7482 0.0176 19256TIP3 OH214341 1.274 2.748 9.789 0.3345 0.5015 -0.0968 19256TIP3 H114342 1.243 2.746 9.880 -0.5817 -0.0057 -0.4056 19256TIP3 H214343 1.196 2.730 9.737 1.0708 -0.3969 -0.9292 19257TIP3 OH214344 2.966 6.279 2.576 -0.0215 0.3418 -0.0382 19257TIP3 H114345 2.974 6.185 2.593 -1.5418 0.2748 0.4390 19257TIP3 H214346 3.051 6.303 2.539 0.0209 -1.4500 -1.2820 19258TIP3 OH214347 1.876 0.111 12.479 0.3351 0.1631 0.6017 19258TIP3 H114348 1.930 0.032 12.480 -0.9895 -0.7699 1.2734 19258TIP3 H214349 1.874 0.138 12.387 1.9168 0.2207 0.5665 19259TIP3 OH214350 2.494 3.038 12.048 -0.2020 0.2892 0.6553 19259TIP3 H114351 2.403 3.025 12.075 -0.6985 2.1954 0.1315 19259TIP3 H214352 2.535 3.082 12.122 -0.1982 0.9920 0.2447 19260TIP3 OH214353 1.716 10.769 4.858 -0.3191 0.6605 -0.3257 19260TIP3 H114354 1.639 10.789 4.804 -0.7296 0.8241 0.3142 19260TIP3 H214355 1.680 10.748 4.944 0.4899 3.5298 0.8152 19261TIP3 OH214356 1.620 1.774 11.369 -0.0440 -0.2798 0.2471 19261TIP3 H114357 1.543 1.830 11.375 -0.2464 -0.4961 -0.2757 19261TIP3 H214358 1.586 1.687 11.349 0.2170 -0.7669 1.8084 19262TIP3 OH214359 4.664 10.347 9.535 -0.6519 -0.2695 0.3778 19262TIP3 H114360 4.654 10.277 9.599 1.3753 0.3255 1.4244 19262TIP3 H214361 4.628 10.424 9.578 -0.2002 -0.0741 0.4095 19263TIP3 OH214362 9.633 8.193 11.745 -0.3731 0.4497 -0.1981 19263TIP3 H114363 9.681 8.115 11.716 -1.7593 -0.0729 -1.1697 19263TIP3 H214364 9.543 8.162 11.758 -0.7378 1.6866 0.3375 19264TIP3 OH214365 3.525 1.140 11.173 0.0974 0.1498 -0.6126 19264TIP3 H114366 3.548 1.213 11.231 2.1073 -0.0524 -1.0639 19264TIP3 H214367 3.511 1.066 11.232 -2.1145 0.8621 -0.1381 19265TIP3 OH214368 3.975 5.834 4.588 0.0721 0.2540 -0.3586 19265TIP3 H114369 3.898 5.885 4.564 -0.8997 -0.3670 1.2846 19265TIP3 H214370 4.035 5.898 4.627 0.5840 0.8038 -1.9653 19266TIP3 OH214371 0.061 8.516 5.028 -0.9106 -0.1372 -0.3077 19266TIP3 H114372 0.048 8.610 5.014 -1.2366 -0.0820 0.3208 19266TIP3 H214373 -0.020 8.475 4.998 -0.4478 -0.3094 -1.3711 19267TIP3 OH214374 3.355 4.869 8.396 0.5518 0.0646 0.2737 19267TIP3 H114375 3.443 4.854 8.431 0.5804 1.5457 0.8861 19267TIP3 H214376 3.370 4.903 8.308 0.5025 -2.3261 -0.7315 19268TIP3 OH214377 9.530 11.152 5.560 0.9871 0.0431 -0.2411 19268TIP3 H114378 9.539 11.073 5.506 -0.7417 -1.3348 1.3398 19268TIP3 H214379 9.443 11.185 5.538 0.8862 0.3377 0.5748 19269TIP3 OH214380 4.573 7.196 9.452 -0.0246 -0.3595 -0.1807 19269TIP3 H114381 4.509 7.261 9.480 0.2315 -0.0723 -0.2549 19269TIP3 H214382 4.521 7.129 9.408 -0.1647 0.4112 -1.2283 19270TIP3 OH214383 10.733 2.161 4.099 -0.0873 0.1776 0.5385 19270TIP3 H114384 10.686 2.244 4.090 -0.5368 -0.0642 0.6296 19270TIP3 H214385 10.821 2.186 4.129 0.6007 0.8084 -1.7881 19271TIP3 OH214386 4.469 0.676 0.158 0.1483 0.2678 -0.7016 19271TIP3 H114387 4.473 0.663 0.063 0.8407 -0.7387 -0.5602 19271TIP3 H214388 4.558 0.658 0.188 -0.4028 -1.0049 0.2990 19272TIP3 OH214389 10.195 1.287 10.186 0.4456 -0.7297 0.2780 19272TIP3 H114390 10.280 1.243 10.191 -0.0645 -1.6360 1.3650 19272TIP3 H214391 10.165 1.291 10.276 -0.4891 -0.0379 -0.0542 19273TIP3 OH214392 9.722 7.853 10.652 -0.1539 -0.1438 -0.2231 19273TIP3 H114393 9.643 7.903 10.676 -0.8908 -1.6216 0.5229 19273TIP3 H214394 9.755 7.819 10.735 0.4627 -0.7251 -0.7023 19274TIP3 OH214395 11.722 4.846 1.278 0.3657 -0.2994 0.3679 19274TIP3 H114396 11.729 4.912 1.208 -1.9419 -1.5011 -1.1255 19274TIP3 H214397 11.703 4.897 1.357 0.8861 0.9739 -0.2994 19275TIP3 OH214398 3.878 11.688 3.058 0.1885 -0.3652 0.6590 19275TIP3 H114399 3.825 11.608 3.057 -0.6500 0.1797 0.0140 19275TIP3 H214400 3.841 11.740 3.130 0.7299 -0.5544 1.0745 19276TIP3 OH214401 10.750 5.070 10.171 0.0633 0.6778 0.0223 19276TIP3 H114402 10.688 5.000 10.191 0.6863 -0.0517 -0.5428 19276TIP3 H214403 10.818 5.028 10.118 0.5310 1.6766 -0.1972 19277TIP3 OH214404 11.850 0.972 0.122 -0.0344 -0.0735 0.1479 19277TIP3 H114405 11.850 1.062 0.152 -2.4728 0.1608 -0.3923 19277TIP3 H214406 11.927 0.966 0.064 0.9704 1.2226 1.2920 19278TIP3 OH214407 9.402 11.529 4.637 0.0350 0.0951 0.4283 19278TIP3 H114408 9.479 11.535 4.580 1.3586 -1.9959 1.8607 19278TIP3 H214409 9.430 11.570 4.719 -1.1333 1.1657 0.3345 19279TIP3 OH214410 7.487 3.190 0.629 0.1155 -0.0104 0.0688 19279TIP3 H114411 7.489 3.114 0.571 0.8169 0.5378 -0.6544 19279TIP3 H214412 7.571 3.235 0.613 -0.2541 0.8795 0.5246 19280TIP3 OH214413 6.731 1.719 11.096 -0.1804 0.1970 0.1853 19280TIP3 H114414 6.800 1.654 11.080 1.9789 2.3030 0.4785 19280TIP3 H214415 6.687 1.688 11.175 0.2045 -1.3528 -0.1759 19281TIP3 OH214416 9.677 5.843 0.762 0.7445 0.2378 -0.4168 19281TIP3 H114417 9.688 5.840 0.857 -1.0065 0.9564 -0.1464 19281TIP3 H214418 9.593 5.798 0.746 0.6967 0.6926 -1.5504 19282TIP3 OH214419 1.413 6.706 1.100 -0.5877 0.2988 0.2886 19282TIP3 H114420 1.328 6.748 1.112 0.1738 1.3548 2.3069 19282TIP3 H214421 1.475 6.779 1.093 1.0651 -0.1306 5.9234 19283TIP3 OH214422 4.272 5.994 0.110 0.8322 -0.3516 0.0726 19283TIP3 H114423 4.203 5.983 0.176 0.9086 0.0985 0.2272 19283TIP3 H214424 4.292 5.904 0.082 -0.0012 -0.4724 -0.1701 19284TIP3 OH214425 10.032 4.722 12.275 0.0689 0.1218 0.9111 19284TIP3 H114426 10.103 4.658 12.282 0.7392 0.9759 2.6372 19284TIP3 H214427 10.045 4.780 12.351 -3.4712 -0.7136 2.3454 19285TIP3 OH214428 0.668 11.176 3.942 0.0798 0.1043 -0.0858 19285TIP3 H114429 0.649 11.253 3.888 -0.1073 0.8564 0.9918 19285TIP3 H214430 0.685 11.213 4.029 3.1830 -0.8060 -0.2157 19286TIP3 OH214431 9.992 1.603 4.065 0.5783 -0.6137 0.0008 19286TIP3 H114432 9.998 1.509 4.050 1.1760 -0.7386 0.9249 19286TIP3 H214433 10.071 1.624 4.115 -0.7371 -0.0397 1.9168 19287TIP3 OH214434 10.543 9.653 8.782 0.8086 -0.4781 0.1245 19287TIP3 H114435 10.505 9.589 8.843 2.3260 0.0603 1.7151 19287TIP3 H214436 10.637 9.633 8.783 0.7205 -1.8196 -3.7405 19288TIP3 OH214437 9.426 5.784 11.127 -0.1842 0.0317 0.4776 19288TIP3 H114438 9.337 5.755 11.148 0.9700 -4.0850 0.6031 19288TIP3 H214439 9.465 5.803 11.212 -0.5463 0.4995 0.5414 19289TIP3 OH214440 7.661 10.696 2.747 0.4159 -0.1522 -0.0235 19289TIP3 H114441 7.582 10.664 2.792 -0.6998 -1.3074 -2.6056 19289TIP3 H214442 7.688 10.773 2.797 -0.0399 -1.9279 3.2279 19290TIP3 OH214443 8.037 1.318 11.774 0.1304 -0.5233 -0.5593 19290TIP3 H114444 8.131 1.332 11.781 -0.2160 1.2504 2.0911 19290TIP3 H214445 8.012 1.279 11.858 -1.9391 2.5846 0.4362 19291TIP3 OH214446 0.940 9.157 9.280 -0.2362 0.3595 -0.4208 19291TIP3 H114447 0.870 9.093 9.267 0.1528 -0.0519 -0.5036 19291TIP3 H214448 0.927 9.221 9.211 -0.0825 -0.1207 -0.9033 19292TIP3 OH214449 3.803 6.676 1.155 -0.1319 0.1192 0.1123 19292TIP3 H114450 3.824 6.758 1.111 0.4912 0.4025 0.9171 19292TIP3 H214451 3.807 6.610 1.085 2.0038 0.3758 -0.0854 19293TIP3 OH214452 1.139 8.069 12.641 0.4673 -0.1055 -0.2746 19293TIP3 H114453 1.066 8.023 12.599 -2.2254 0.7435 2.9757 19293TIP3 H214454 1.118 8.162 12.630 2.5067 0.2736 -1.4466 19294TIP3 OH214455 10.546 6.161 2.147 -0.2361 -0.0236 -0.3524 19294TIP3 H114456 10.558 6.245 2.190 -0.5974 -0.5650 0.8471 19294TIP3 H214457 10.478 6.177 2.081 -1.1591 0.3548 0.6677 19295TIP3 OH214458 3.483 11.302 11.255 -0.0957 -0.0242 0.0712 19295TIP3 H114459 3.575 11.285 11.239 -0.1855 0.4086 -0.9381 19295TIP3 H214460 3.469 11.393 11.228 -0.9518 -0.2782 -0.3868 19296TIP3 OH214461 8.373 2.456 3.457 0.0671 -0.3760 -0.1760 19296TIP3 H114462 8.357 2.510 3.534 -0.4121 -0.2180 -0.3900 19296TIP3 H214463 8.441 2.394 3.486 1.3470 0.9533 -0.2215 19297TIP3 OH214464 3.975 9.661 3.801 0.5235 0.0209 0.1117 19297TIP3 H114465 3.977 9.732 3.865 2.1661 -0.4250 0.5926 19297TIP3 H214466 4.066 9.649 3.775 -0.0276 -0.2467 -1.8624 19298TIP3 OH214467 1.610 8.665 5.168 0.1064 0.3997 0.2093 19298TIP3 H114468 1.605 8.752 5.127 0.6902 -0.4719 -1.7921 19298TIP3 H214469 1.695 8.664 5.211 0.2003 0.7063 0.0318 19299TIP3 OH214470 10.154 10.428 1.762 0.5031 -0.2264 0.1564 19299TIP3 H114471 10.215 10.436 1.689 -1.8951 -0.0970 -1.9593 19299TIP3 H214472 10.195 10.365 1.821 3.0966 0.5859 -0.6413 19300TIP3 OH214473 6.493 5.679 11.861 0.0292 0.3542 -0.0364 19300TIP3 H114474 6.461 5.591 11.841 -0.2469 0.6371 -0.8758 19300TIP3 H214475 6.559 5.666 11.930 -0.5511 -0.4260 0.3847 19301TIP3 OH214476 3.756 11.434 1.095 -0.2312 -0.4601 -0.1849 19301TIP3 H114477 3.808 11.422 1.174 1.6094 0.6519 -1.1531 19301TIP3 H214478 3.716 11.349 1.080 -0.1397 -0.8544 1.6017 19302TIP3 OH214479 1.166 4.625 12.332 0.1347 0.1205 0.6851 19302TIP3 H114480 1.208 4.679 12.400 0.2525 0.1003 0.6286 19302TIP3 H214481 1.239 4.593 12.279 0.0457 0.1027 0.5736 19303TIP3 OH214482 10.982 1.056 10.121 0.0228 0.1235 0.2474 19303TIP3 H114483 10.999 0.963 10.137 1.1257 0.5416 1.8726 19303TIP3 H214484 11.069 1.096 10.121 -0.4104 1.1268 -0.7859 19304TIP3 OH214485 6.484 2.313 2.704 0.5119 0.2111 -0.0420 19304TIP3 H114486 6.484 2.218 2.695 1.9871 0.1588 0.1205 19304TIP3 H214487 6.530 2.344 2.626 2.1457 0.6041 1.0182 19305TIP3 OH214488 2.180 6.045 3.249 -0.1815 -0.0181 0.3853 19305TIP3 H114489 2.106 6.030 3.308 -0.2882 -0.8417 0.0462 19305TIP3 H214490 2.233 5.966 3.256 0.4002 0.3524 0.2310 19306TIP3 OH214491 9.389 0.095 9.415 0.0161 -0.9089 -0.2950 19306TIP3 H114492 9.297 0.072 9.406 0.2283 -1.8500 -0.1308 19306TIP3 H214493 9.434 0.012 9.428 0.7219 -0.3515 1.0703 19307TIP3 OH214494 11.661 8.239 9.115 -0.1155 -0.1449 -0.4410 19307TIP3 H114495 11.568 8.249 9.094 -0.5554 2.6691 2.0920 19307TIP3 H214496 11.705 8.298 9.053 -0.2435 0.1144 -0.2860 19308TIP3 OH214497 7.857 11.529 2.801 -0.0884 -0.1531 -0.2512 19308TIP3 H114498 7.826 11.579 2.876 -0.9308 0.3962 -0.9383 19308TIP3 H214499 7.781 11.525 2.742 0.7447 0.0210 -1.3750 19309TIP3 OH214500 6.901 2.110 0.847 -0.1512 0.2876 -0.4350 19309TIP3 H114501 6.818 2.152 0.822 -0.1905 -0.1374 -1.0559 19309TIP3 H214502 6.947 2.099 0.764 1.0119 1.5064 0.0264 19310TIP3 OH214503 2.906 2.105 10.550 0.1574 -0.3240 -0.4608 19310TIP3 H114504 2.907 2.046 10.625 -2.4226 -1.3001 -1.0968 19310TIP3 H214505 2.976 2.073 10.493 0.7671 -0.8772 0.5800 19311TIP3 OH214506 6.177 1.533 12.733 0.7730 -0.6119 0.1860 19311TIP3 H114507 6.248 1.490 12.684 0.0399 0.0563 -1.5570 19311TIP3 H214508 6.210 1.621 12.751 0.1644 -0.0648 -1.2446 19312TIP3 OH214509 7.767 7.344 11.950 -0.5476 -0.4166 0.8277 19312TIP3 H114510 7.808 7.390 12.023 -0.0712 0.2687 0.1307 19312TIP3 H214511 7.767 7.407 11.878 -2.4359 -0.5226 0.6670 19313TIP3 OH214512 3.748 9.057 9.817 -0.3200 0.0130 -0.2815 19313TIP3 H114513 3.821 8.994 9.817 -1.2870 -1.1677 -1.5099 19313TIP3 H214514 3.672 9.005 9.844 -0.9392 0.9314 -0.2280 19314TIP3 OH214515 11.013 9.213 5.269 -0.1204 -0.2642 -0.6665 19314TIP3 H114516 11.079 9.282 5.264 2.1526 -1.9273 2.5504 19314TIP3 H214517 10.950 9.246 5.334 2.0522 -1.7698 2.4475 19315TIP3 OH214518 4.584 2.931 11.797 0.2971 0.0782 -0.3291 19315TIP3 H114519 4.563 2.960 11.886 1.7458 -2.6548 1.0423 19315TIP3 H214520 4.511 2.961 11.744 -0.5994 1.8525 1.7598 19316TIP3 OH214521 9.625 1.374 11.609 0.5950 0.4442 0.1036 19316TIP3 H114522 9.609 1.468 11.619 1.3242 0.4668 1.2706 19316TIP3 H214523 9.720 1.366 11.600 0.5863 -0.2148 0.5356 19317TIP3 OH214524 9.296 7.098 8.863 -0.5261 0.4461 0.0438 19317TIP3 H114525 9.355 7.109 8.789 0.3205 0.6609 0.7281 19317TIP3 H214526 9.215 7.066 8.825 0.2796 -0.6199 -0.8380 19318TIP3 OH214527 4.401 2.800 12.176 -0.3461 -0.1855 0.3441 19318TIP3 H114528 4.443 2.744 12.110 0.9739 1.8035 -0.6324 19318TIP3 H214529 4.346 2.859 12.125 -0.4988 0.3975 1.1718 19319TIP3 OH214530 9.006 8.951 4.713 -0.5489 0.0892 -0.1517 19319TIP3 H114531 9.031 9.035 4.676 -0.3791 0.4758 0.8044 19319TIP3 H214532 9.062 8.887 4.669 -0.9986 0.4164 -1.2096 19320TIP3 OH214533 9.137 1.803 11.833 -0.4094 0.6436 -0.6742 19320TIP3 H114534 9.087 1.766 11.760 -0.3869 -0.0571 -0.3443 19320TIP3 H214535 9.224 1.763 11.824 -0.5541 0.1539 0.0206 19321TIP3 OH214536 10.673 5.839 11.969 0.2374 -0.4491 -0.1700 19321TIP3 H114537 10.636 5.765 11.920 1.3988 -1.4321 0.3803 19321TIP3 H214538 10.639 5.827 12.058 -1.3479 0.9680 -0.5374 19322TIP3 OH214539 0.239 8.429 2.952 0.4216 0.1632 0.0729 19322TIP3 H114540 0.197 8.503 2.996 -0.6745 -1.2115 1.4636 19322TIP3 H214541 0.166 8.373 2.924 1.2394 -1.0824 0.3371 19323TIP3 OH214542 3.639 3.553 3.654 -0.1448 0.3002 0.8006 19323TIP3 H114543 3.549 3.519 3.654 -0.0600 0.0381 1.9017 19323TIP3 H214544 3.632 3.639 3.612 -0.5238 -0.6333 -1.1363 19324TIP3 OH214545 7.491 6.194 10.678 -0.1696 0.2130 -0.3560 19324TIP3 H114546 7.423 6.262 10.674 0.4396 0.8677 0.1467 19324TIP3 H214547 7.471 6.144 10.757 1.5185 2.1755 1.4364 19325TIP3 OH214548 4.551 3.142 0.309 0.8101 -0.2468 -0.1208 19325TIP3 H114549 4.603 3.194 0.247 0.3551 0.0868 -0.2344 19325TIP3 H214550 4.532 3.203 0.381 0.1901 -0.2183 -0.3001 19326TIP3 OH214551 1.395 2.110 11.651 -0.6714 0.1767 -0.4255 19326TIP3 H114552 1.307 2.088 11.682 0.5697 -0.2486 3.2768 19326TIP3 H214553 1.410 2.200 11.681 -0.1311 0.6167 -1.8911 19327TIP3 OH214554 10.102 9.004 9.544 0.0948 0.0702 0.6315 19327TIP3 H114555 10.025 9.006 9.601 -0.3289 0.5930 0.0437 19327TIP3 H214556 10.067 9.009 9.455 0.7304 -1.1978 0.2808 19328TIP3 OH214557 2.785 10.537 0.051 -0.1128 0.7260 -0.1624 19328TIP3 H114558 2.854 10.519 0.115 0.7705 0.9715 -1.0149 19328TIP3 H214559 2.707 10.496 0.087 0.6555 -0.2142 0.4697 19329TIP3 OH214560 10.051 8.462 12.080 0.5245 0.2428 0.2119 19329TIP3 H114561 10.069 8.554 12.102 0.8595 0.1048 0.5169 19329TIP3 H214562 9.975 8.440 12.133 -1.2509 1.1180 -1.7978 19330TIP3 OH214563 4.125 3.468 0.607 -0.3438 -0.2095 -0.3931 19330TIP3 H114564 4.158 3.441 0.693 0.4021 -0.5340 -0.7780 19330TIP3 H214565 4.077 3.549 0.625 2.3508 1.4433 -0.0824 19331TIP3 OH214566 8.072 9.313 11.023 -0.3202 -0.5262 -0.6544 19331TIP3 H114567 8.167 9.316 11.030 -0.3192 -1.8375 0.2190 19331TIP3 H214568 8.051 9.221 11.009 -1.5007 -0.4223 0.2258 19332TIP3 OH214569 3.175 1.714 4.342 0.3518 -0.4534 0.0308 19332TIP3 H114570 3.173 1.773 4.267 0.3826 -0.5020 -0.0089 19332TIP3 H214571 3.261 1.670 4.336 0.4488 -0.2908 0.2242 19333TIP3 OH214572 6.186 8.687 1.169 -0.5919 0.3322 0.5725 19333TIP3 H114573 6.234 8.605 1.180 -0.8641 0.0251 -0.4322 19333TIP3 H214574 6.152 8.707 1.257 -0.0424 -0.3214 0.9429 19334TIP3 OH214575 2.835 1.561 9.951 0.4322 -0.2345 -0.3184 19334TIP3 H114576 2.892 1.636 9.931 -0.3093 0.1600 -1.0544 19334TIP3 H214577 2.870 1.490 9.898 0.8286 -0.2646 -0.0169 19335TIP3 OH214578 8.836 0.040 2.878 -0.3205 -0.1610 0.0477 19335TIP3 H114579 8.845 0.091 2.958 -1.3645 -1.6565 1.1783 19335TIP3 H214580 8.763 0.081 2.831 0.4377 0.8516 -0.2626 19336TIP3 OH214581 2.944 6.988 12.625 0.1689 0.2548 -0.3743 19336TIP3 H114582 2.887 6.911 12.628 -0.6947 0.8623 -0.7983 19336TIP3 H214583 2.884 7.062 12.616 1.0103 0.9447 -0.4336 19337TIP3 OH214584 5.197 6.231 8.140 -0.4900 0.0905 -0.0461 19337TIP3 H114585 5.292 6.233 8.130 -0.2236 1.7014 2.0701 19337TIP3 H214586 5.170 6.321 8.122 -1.3922 0.0380 0.9710 19338TIP3 OH214587 7.915 9.941 10.816 0.1082 0.0931 0.4844 19338TIP3 H114588 7.900 9.958 10.909 0.4973 -1.5151 0.8783 19338TIP3 H214589 7.978 9.868 10.815 -1.2544 -1.1363 -1.0203 19339TIP3 OH214590 6.602 7.818 9.951 0.2348 0.0627 -0.1571 19339TIP3 H114591 6.682 7.856 9.986 -1.2391 0.6858 2.9032 19339TIP3 H214592 6.588 7.739 10.003 -0.0247 -1.3174 -2.1932 19340TIP3 OH214593 9.356 10.756 1.638 0.7034 0.1500 0.5889 19340TIP3 H114594 9.319 10.786 1.722 -1.3744 1.6856 -0.7590 19340TIP3 H214595 9.390 10.836 1.597 1.3684 -0.5138 -0.1782 19341TIP3 OH214596 8.652 1.398 1.155 0.4348 -0.2832 -0.2508 19341TIP3 H114597 8.633 1.415 1.248 0.8303 1.1115 -0.4035 19341TIP3 H214598 8.745 1.375 1.154 0.3684 -0.5543 -0.2785 19342TIP3 OH214599 10.739 4.836 10.681 -0.1131 0.2830 0.1466 19342TIP3 H114600 10.819 4.812 10.634 0.8475 -0.1298 1.8951 19342TIP3 H214601 10.763 4.914 10.732 -0.0805 -1.0683 2.3612 19343TIP3 OH214602 9.211 6.638 11.666 -0.2910 0.0918 0.1201 19343TIP3 H114603 9.266 6.715 11.652 0.0428 -0.2369 -0.4170 19343TIP3 H214604 9.271 6.569 11.693 -0.4845 -0.1672 -0.0948 19344TIP3 OH214605 6.325 7.316 11.179 0.3919 0.6614 -0.1354 19344TIP3 H114606 6.411 7.325 11.219 0.1538 -1.1539 0.8881 19344TIP3 H214607 6.333 7.239 11.122 -0.4614 0.6846 -0.2975 19345TIP3 OH214608 0.878 0.446 11.254 -0.0893 -0.1111 -0.1121 19345TIP3 H114609 0.925 0.364 11.239 -0.6329 -0.2572 -1.0639 19345TIP3 H214610 0.846 0.472 11.168 -1.3866 0.2141 0.4476 19346TIP3 OH214611 3.102 5.597 10.000 -0.1139 -0.3448 -0.2367 19346TIP3 H114612 3.133 5.594 9.909 1.3492 -0.1999 0.2266 19346TIP3 H214613 3.167 5.546 10.049 -0.0751 0.7537 0.9283 19347TIP3 OH214614 1.815 3.015 10.095 -0.0794 -0.1521 0.5480 19347TIP3 H114615 1.855 3.013 10.182 -0.9489 0.6346 0.9875 19347TIP3 H214616 1.740 2.956 10.102 0.1532 -0.4920 0.1746 19348TIP3 OH214617 9.095 3.631 12.718 -0.6922 0.1854 0.3815 19348TIP3 H114618 9.170 3.587 12.758 -0.5458 0.8548 0.8714 19348TIP3 H214619 9.130 3.671 12.639 -0.9918 -1.1769 -0.4687 19349TIP3 OH214620 1.967 3.580 9.747 -0.4830 0.0068 0.1260 19349TIP3 H114621 2.028 3.653 9.742 -1.5886 1.0448 1.1637 19349TIP3 H214622 2.003 3.514 9.687 -0.1651 1.9124 -1.9303 19350TIP3 OH214623 8.080 10.326 1.613 0.7982 0.6634 0.5013 19350TIP3 H114624 8.025 10.248 1.618 -0.0340 1.1809 -0.1806 19350TIP3 H214625 8.081 10.360 1.703 3.1187 -1.3825 1.3331 19351TIP3 OH214626 2.827 7.239 9.468 0.1516 1.0244 -1.0318 19351TIP3 H114627 2.897 7.261 9.529 -0.9243 0.8201 0.3387 19351TIP3 H214628 2.870 7.228 9.384 2.0447 -0.8366 0.0850 19352TIP3 OH214629 10.666 11.519 12.557 0.4247 -0.3153 -0.4949 19352TIP3 H114630 10.681 11.439 12.606 -0.3283 0.8418 1.7689 19352TIP3 H214631 10.574 11.540 12.574 0.3462 0.5356 -1.8399 19353TIP3 OH214632 1.518 9.715 1.882 0.0590 0.7222 -0.3702 19353TIP3 H114633 1.467 9.781 1.835 -0.0002 -0.4174 -1.9700 19353TIP3 H214634 1.546 9.653 1.815 0.3302 -0.7514 1.0338 19354TIP3 OH214635 11.255 4.969 12.190 0.0074 -0.3188 -0.2737 19354TIP3 H114636 11.345 4.936 12.188 -0.0352 -0.5027 0.5513 19354TIP3 H214637 11.264 5.064 12.182 0.2625 -0.3502 -0.3655 19355TIP3 OH214638 6.806 11.364 2.809 0.3939 -0.0202 -0.1283 19355TIP3 H114639 6.776 11.431 2.872 -2.7651 -0.8351 -0.5761 19355TIP3 H214640 6.867 11.310 2.859 0.6118 1.3806 1.1949 19356TIP3 OH214641 1.287 5.698 11.578 0.3523 -0.7815 0.4372 19356TIP3 H114642 1.203 5.730 11.610 0.7150 0.4784 0.2137 19356TIP3 H214643 1.316 5.765 11.516 1.2973 -1.4319 0.1495 19357TIP3 OH214644 9.913 1.576 12.244 -0.1314 0.6650 0.2568 19357TIP3 H114645 9.830 1.601 12.205 -0.2907 0.1490 0.2560 19357TIP3 H214646 9.963 1.657 12.250 -0.9665 1.1261 1.0858 19358TIP3 OH214647 9.388 3.730 11.997 0.2027 0.1535 -0.0085 19358TIP3 H114648 9.353 3.780 11.924 -0.7227 0.6434 0.7450 19358TIP3 H214649 9.398 3.641 11.963 -1.4525 0.0710 -0.3913 19359TIP3 OH214650 11.722 0.839 8.144 -0.1337 -0.3009 0.5485 19359TIP3 H114651 11.807 0.852 8.186 -0.2356 0.4530 0.5227 19359TIP3 H214652 11.713 0.743 8.138 0.1108 -0.4143 1.7696 19360TIP3 OH214653 4.387 7.396 9.469 0.1380 -0.2634 -0.5998 19360TIP3 H114654 4.310 7.442 9.438 -1.0956 -2.0643 -0.3742 19360TIP3 H214655 4.443 7.464 9.506 -2.9008 0.8146 2.5289 19361TIP3 OH214656 6.757 1.279 11.781 -0.0932 0.4652 -0.1662 19361TIP3 H114657 6.792 1.191 11.789 1.3150 0.9018 -1.1501 19361TIP3 H214658 6.786 1.324 11.860 1.3554 0.7135 -0.7939 19362TIP3 OH214659 8.283 6.590 2.583 -0.0311 0.3261 0.0774 19362TIP3 H114660 8.264 6.639 2.503 -1.7236 -0.5211 -0.0849 19362TIP3 H214661 8.199 6.552 2.609 0.9963 -1.6427 0.7626 19363TIP3 OH214662 7.397 11.436 3.785 -0.2118 -0.2593 -0.1720 19363TIP3 H114663 7.374 11.366 3.723 0.8716 -1.1487 0.4115 19363TIP3 H214664 7.334 11.506 3.765 -1.6058 -1.5370 -0.4919 19364TIP3 OH214665 7.707 9.433 2.960 0.4775 0.4693 0.0148 19364TIP3 H114666 7.740 9.505 3.015 2.7238 0.2174 -0.8723 19364TIP3 H214667 7.636 9.472 2.909 0.5776 1.6087 0.7103 19365TIP3 OH214668 0.162 2.408 9.548 -0.2235 0.1440 0.2274 19365TIP3 H114669 0.234 2.348 9.526 -0.7964 -0.1764 -0.8383 19365TIP3 H214670 0.089 2.350 9.571 -0.1584 0.4676 1.3198 19366TIP3 OH214671 5.986 6.586 0.132 -0.0425 -0.0710 0.0555 19366TIP3 H114672 5.902 6.631 0.122 0.1578 0.6687 1.5169 19366TIP3 H214673 6.005 6.553 0.044 -1.0116 1.2503 -0.6981 19367TIP3 OH214674 7.230 11.600 9.351 0.6493 0.1236 0.0641 19367TIP3 H114675 7.279 11.538 9.297 -0.3183 -1.0356 0.4945 19367TIP3 H214676 7.295 11.632 9.414 1.8459 1.6358 -1.8234 19368TIP3 OH214677 8.384 7.255 11.089 0.4539 -0.0300 0.8369 19368TIP3 H114678 8.462 7.236 11.037 -0.6956 -0.9527 -0.6345 19368TIP3 H214679 8.314 7.267 11.024 -0.6549 0.6374 2.1153 19369TIP3 OH214680 4.243 9.920 1.418 0.2371 -0.0067 0.7335 19369TIP3 H114681 4.164 9.886 1.375 -0.2741 0.4701 1.2777 19369TIP3 H214682 4.264 10.000 1.370 1.1846 -0.8260 -0.2664 19370TIP3 OH214683 5.834 0.941 0.749 -0.8616 -0.4864 1.2508 19370TIP3 H114684 5.879 0.857 0.753 -2.0224 -1.1879 0.2934 19370TIP3 H214685 5.899 1.002 0.714 -1.2428 -1.9879 -2.4982 19371TIP3 OH214686 9.285 1.824 3.839 -0.1800 0.3150 -0.4322 19371TIP3 H114687 9.220 1.829 3.909 0.3620 0.2335 0.0792 19371TIP3 H214688 9.292 1.913 3.807 2.5213 1.2772 2.3449 19372TIP3 OH214689 11.695 2.005 8.941 0.7520 -0.1535 -0.2484 19372TIP3 H114690 11.686 2.003 9.037 1.0326 -0.0958 -0.2226 19372TIP3 H214691 11.715 1.915 8.917 -0.3603 -0.3967 -0.3562 19373TIP3 OH214692 2.222 4.378 11.766 0.1523 0.0759 0.3824 19373TIP3 H114693 2.276 4.409 11.839 0.3798 -2.9650 1.6445 19373TIP3 H214694 2.273 4.307 11.727 -1.9554 -1.4406 0.2236 19374TIP3 OH214695 7.548 10.025 10.946 0.0175 -0.2545 -0.0384 19374TIP3 H114696 7.531 9.934 10.971 1.7147 -0.8006 -0.6920 19374TIP3 H214697 7.544 10.025 10.850 0.5387 0.2342 -0.0664 19375TIP3 OH214698 10.251 9.560 3.668 -0.6962 -0.2311 -0.0891 19375TIP3 H114699 10.230 9.473 3.634 -0.8250 -0.3656 0.3340 19375TIP3 H214700 10.345 9.570 3.653 -0.8413 -0.0809 -0.9607 19376TIP3 OH214701 9.927 4.723 4.217 0.8919 -0.2739 0.2176 19376TIP3 H114702 9.847 4.737 4.267 -0.0124 -0.9329 -0.9917 19376TIP3 H214703 9.993 4.699 4.282 -0.4070 -1.7742 1.0253 19377TIP3 OH214704 4.211 5.814 12.813 -0.3558 0.2465 -0.5072 19377TIP3 H114705 4.138 5.866 12.845 -0.4019 -0.7616 1.0972 19377TIP3 H214706 4.170 5.742 12.765 -0.3170 0.9496 -1.6517 19378TIP3 OH214707 2.003 7.524 2.661 0.6181 0.5647 -0.2247 19378TIP3 H114708 1.956 7.605 2.645 1.8967 1.0722 -1.6403 19378TIP3 H214709 1.962 7.461 2.602 0.1359 0.3627 0.3141 19379TIP3 OH214710 9.118 7.439 11.905 0.3752 0.6629 -0.2824 19379TIP3 H114711 9.126 7.473 11.994 0.5194 1.1665 -0.4826 19379TIP3 H214712 9.159 7.353 11.908 1.8487 1.3328 -0.2332 19380TIP3 OH214713 8.439 8.923 0.497 0.2928 0.1600 0.0958 19380TIP3 H114714 8.461 8.880 0.415 -0.4537 0.2502 -0.1571 19380TIP3 H214715 8.350 8.895 0.516 -0.5237 2.1712 -0.4756 19381TIP3 OH214716 2.877 10.175 11.375 0.1006 -0.1801 -0.1618 19381TIP3 H114717 2.888 10.270 11.380 1.5535 -0.3545 0.4848 19381TIP3 H214718 2.856 10.158 11.283 -1.3390 0.8441 -0.0525 19382TIP3 OH214719 9.842 7.966 12.210 0.3927 -0.5045 0.3242 19382TIP3 H114720 9.858 8.031 12.142 0.9438 0.7196 1.5641 19382TIP3 H214721 9.818 7.887 12.163 0.9033 0.2586 -1.2883 19383TIP3 OH214722 4.897 11.646 10.317 0.1473 -0.0372 0.1325 19383TIP3 H114723 4.805 11.667 10.331 0.0994 1.0996 -1.5357 19383TIP3 H214724 4.897 11.559 10.278 -0.0784 -0.7152 1.5802 19384TIP3 OH214725 6.690 4.681 1.850 -0.0257 0.4622 0.4683 19384TIP3 H114726 6.696 4.755 1.910 -0.4728 0.5497 0.4105 19384TIP3 H214727 6.662 4.719 1.767 0.0205 0.2641 0.3605 19385TIP3 OH214728 10.748 11.118 2.350 -0.1944 0.4323 -0.3553 19385TIP3 H114729 10.756 11.140 2.257 0.4847 -1.3725 -0.7770 19385TIP3 H214730 10.656 11.092 2.361 -0.7427 2.3588 -0.0729 19386TIP3 OH214731 8.361 0.945 0.983 0.4580 -0.0828 0.0837 19386TIP3 H114732 8.325 0.972 0.899 -1.0129 0.9738 1.0092 19386TIP3 H214733 8.425 1.013 1.005 -0.5960 0.7377 0.7099 19387TIP3 OH214734 10.301 7.236 3.207 -0.2202 -0.0489 0.2448 19387TIP3 H114735 10.323 7.278 3.290 -0.1880 -1.2819 0.8868 19387TIP3 H214736 10.369 7.170 3.195 0.0306 0.4027 -0.9996 19388TIP3 OH214737 11.470 7.040 3.172 0.0288 -0.2904 0.3494 19388TIP3 H114738 11.481 6.947 3.151 -0.0819 -0.3302 0.4706 19388TIP3 H214739 11.378 7.058 3.154 -0.1504 -0.4064 1.1328 19389TIP3 OH214740 10.735 9.544 4.109 -0.1842 -0.2076 0.2265 19389TIP3 H114741 10.693 9.630 4.116 -3.1152 -1.5291 0.2804 19389TIP3 H214742 10.716 9.516 4.020 0.3170 -1.0038 0.3647 19390TIP3 OH214743 8.546 3.170 2.378 -0.7566 -0.2864 0.6037 19390TIP3 H114744 8.591 3.218 2.448 1.8339 -0.5100 -0.8202 19390TIP3 H214745 8.543 3.232 2.305 2.0609 -1.9056 -1.0491 19391TIP3 OH214746 6.124 2.035 4.346 -0.2966 0.5668 -0.4189 19391TIP3 H114747 6.157 1.986 4.422 -0.6510 0.9647 -0.0036 19391TIP3 H214748 6.198 2.091 4.320 -0.6575 1.5372 0.5774 19392TIP3 OH214749 10.771 6.451 2.025 -0.2440 -0.5275 -0.3505 19392TIP3 H114750 10.794 6.513 1.955 1.5702 -0.9146 -0.1616 19392TIP3 H214751 10.734 6.376 1.979 1.8799 -1.2174 -1.0718 19393TIP3 OH214752 9.821 7.455 4.833 0.0006 -0.4481 -0.3316 19393TIP3 H114753 9.810 7.535 4.885 -0.7070 -0.3050 -0.6909 19393TIP3 H214754 9.915 7.436 4.839 -0.2717 -1.3280 2.2611 19394TIP3 OH214755 2.508 4.672 10.523 -0.2910 -0.2307 0.0648 19394TIP3 H114756 2.450 4.633 10.458 -0.6972 2.3317 -1.2017 19394TIP3 H214757 2.449 4.718 10.583 0.2474 -0.5969 0.9010 19395TIP3 OH214758 11.141 8.041 4.392 -0.2623 -0.4734 0.0704 19395TIP3 H114759 11.216 7.985 4.372 0.0681 -0.0695 0.1635 19395TIP3 H214760 11.179 8.127 4.409 -0.6821 -0.4174 0.7847 19396TIP3 OH214761 11.206 5.534 11.928 -0.4276 0.1348 0.0304 19396TIP3 H114762 11.190 5.610 11.872 -0.7934 0.5075 0.6230 19396TIP3 H214763 11.147 5.547 12.003 -0.9060 -1.0161 -0.1240 19397TIP3 OH214764 7.513 6.694 3.637 -1.1041 0.2656 0.8052 19397TIP3 H114765 7.496 6.760 3.569 -0.5459 0.2580 0.6540 19397TIP3 H214766 7.537 6.616 3.588 2.2267 1.0222 0.9781 19398TIP3 OH214767 2.251 6.726 0.247 -0.0271 -0.4293 -0.2579 19398TIP3 H114768 2.307 6.648 0.252 -0.7070 -1.0372 -1.5531 19398TIP3 H214769 2.179 6.708 0.308 -0.0441 -0.6928 -0.3550 19399TIP3 OH214770 5.137 6.370 3.234 -0.3959 -0.3678 -0.4888 19399TIP3 H114771 5.139 6.294 3.176 -0.3496 -0.3743 -0.4792 19399TIP3 H214772 5.047 6.400 3.232 -0.7728 -1.3147 0.6611 19400TIP3 OH214773 4.223 10.877 9.728 -0.2265 0.7133 -0.6844 19400TIP3 H114774 4.216 10.795 9.776 -0.0206 0.6160 -0.8238 19400TIP3 H214775 4.163 10.936 9.774 -0.8336 0.3141 -0.9504 19401TIP3 OH214776 3.405 1.560 4.458 0.3361 -0.4639 -0.6001 19401TIP3 H114777 3.422 1.610 4.378 -2.2417 0.6404 -0.5454 19401TIP3 H214778 3.429 1.621 4.528 -0.5984 -0.1630 -0.5377 19402TIP3 OH214779 8.320 6.591 10.716 0.0978 -0.1899 -0.2230 19402TIP3 H114780 8.327 6.526 10.646 -0.5672 -0.9896 0.4316 19402TIP3 H214781 8.370 6.554 10.789 0.7705 0.6282 -0.2493 19403TIP3 OH214782 3.957 4.726 12.581 0.0685 0.1835 -0.4259 19403TIP3 H114783 4.005 4.732 12.499 -0.0074 -3.3265 -0.8862 19403TIP3 H214784 4.025 4.715 12.648 0.0838 -1.6554 -0.6879 19404TIP3 OH214785 5.933 6.669 1.442 -0.6174 0.4190 0.5343 19404TIP3 H114786 5.935 6.601 1.375 0.5827 0.0028 0.9599 19404TIP3 H214787 5.860 6.645 1.499 -0.8516 0.0705 0.0877 19405TIP3 OH214788 6.890 1.235 10.144 -0.3230 0.2655 0.0392 19405TIP3 H114789 6.891 1.300 10.073 -0.7821 1.3112 0.9495 19405TIP3 H214790 6.954 1.268 10.207 3.5369 -2.9748 -1.7756 19406TIP3 OH214791 1.377 5.764 2.102 0.1698 0.1396 -0.0680 19406TIP3 H114792 1.342 5.763 2.013 1.9305 2.1042 -0.8853 19406TIP3 H214793 1.422 5.680 2.112 -2.5785 -1.4229 0.1763 19407TIP3 OH214794 9.197 5.013 3.814 -0.4074 0.0756 0.1896 19407TIP3 H114795 9.188 4.918 3.822 1.8464 -0.0717 1.8696 19407TIP3 H214796 9.128 5.048 3.870 0.1654 -0.6488 1.3861 19408TIP3 OH214797 11.739 1.062 9.033 -0.2343 -0.1056 -0.4494 19408TIP3 H114798 11.781 1.147 9.020 0.7608 -0.0905 2.2897 19408TIP3 H214799 11.738 1.022 8.945 -0.2843 2.4817 -1.7017 19409TIP3 OH214800 6.997 9.665 8.199 -0.3518 -0.4500 0.2490 19409TIP3 H114801 6.902 9.675 8.189 -0.1731 0.1363 -1.0523 19409TIP3 H214802 7.010 9.570 8.206 -0.8590 -0.7604 -2.1074 19410TIP3 OH214803 4.750 7.086 2.829 0.1489 -0.0726 -0.1909 19410TIP3 H114804 4.810 7.012 2.838 1.1436 0.5329 -1.5617 19410TIP3 H214805 4.736 7.117 2.919 0.6305 -1.1798 0.2866 19411TIP3 OH214806 0.890 7.120 11.548 0.2343 0.2265 0.0395 19411TIP3 H114807 0.844 7.144 11.467 0.9768 1.5722 -0.0173 19411TIP3 H214808 0.887 7.025 11.551 0.1526 0.1610 -1.5509 19412TIP3 OH214809 9.441 11.180 1.918 -0.3852 -0.2259 -0.1466 19412TIP3 H114810 9.397 11.250 1.967 2.4657 -0.0157 2.3556 19412TIP3 H214811 9.499 11.227 1.858 0.4964 -0.4143 0.5421 19413TIP3 OH214812 2.160 10.454 4.250 0.1366 0.4351 -0.0015 19413TIP3 H114813 2.213 10.440 4.329 2.5714 -0.8721 -1.7463 19413TIP3 H214814 2.175 10.546 4.227 -0.3832 0.7531 0.8733 19414TIP3 OH214815 10.704 10.203 4.776 0.5072 0.2607 -0.1369 19414TIP3 H114816 10.770 10.271 4.760 0.6201 -0.3163 -2.4855 19414TIP3 H214817 10.755 10.127 4.806 0.5346 0.7588 1.1198 19415TIP3 OH214818 10.572 3.048 0.049 -0.2369 -0.3490 -0.0985 19415TIP3 H114819 10.633 2.997 -0.003 -0.8001 -0.1194 -0.9951 19415TIP3 H214820 10.575 3.007 0.136 1.4074 -0.1484 -0.0253 19416TIP3 OH214821 9.851 10.563 3.164 -0.0779 -0.9133 -0.0888 19416TIP3 H114822 9.843 10.468 3.167 -0.3564 -0.9065 -0.4881 19416TIP3 H214823 9.942 10.581 3.188 -0.2591 -1.2242 0.8601 19417TIP3 OH214824 10.125 0.359 1.691 0.5805 0.2255 -0.2376 19417TIP3 H114825 10.188 0.353 1.619 0.3245 0.8924 -0.5232 19417TIP3 H214826 10.043 0.384 1.649 0.1188 -0.5975 0.1370 19418TIP3 OH214827 5.233 1.291 1.677 -0.4370 -0.0987 0.6950 19418TIP3 H114828 5.202 1.281 1.587 1.7701 -3.2245 0.1053 19418TIP3 H214829 5.172 1.240 1.730 0.0966 -1.0393 0.4331 19419TIP3 OH214830 2.071 7.348 11.065 -0.2662 -0.0877 0.3483 19419TIP3 H114831 2.034 7.272 11.021 -0.1710 0.1517 -0.1588 19419TIP3 H214832 2.165 7.345 11.044 0.0398 -0.7684 1.7401 19420TIP3 OH214833 6.810 8.073 3.292 0.1648 -0.0158 -0.2583 19420TIP3 H114834 6.768 8.090 3.208 1.6571 -2.3181 -1.5788 19420TIP3 H214835 6.782 7.984 3.314 1.6130 -0.2964 0.5160 19421TIP3 OH214836 9.507 3.563 0.200 -0.2643 0.1172 0.0308 19421TIP3 H114837 9.423 3.578 0.243 -0.6638 -0.8696 -0.3648 19421TIP3 H214838 9.568 3.544 0.272 -0.9138 -1.4658 0.2078 19422TIP3 OH214839 3.242 8.867 4.377 0.0490 0.1582 -0.2905 19422TIP3 H114840 3.320 8.812 4.385 -0.6621 -0.9788 -0.9056 19422TIP3 H214841 3.193 8.850 4.458 0.2707 0.6131 -0.0577 19423TIP3 OH214842 4.973 11.635 1.403 0.2157 -0.1986 -0.4378 19423TIP3 H114843 5.055 11.677 1.430 -0.0948 0.1471 -0.0270 19423TIP3 H214844 4.904 11.689 1.441 -0.2090 -0.4701 -0.8087 19424TIP3 OH214845 9.773 8.150 8.215 0.0679 -0.1689 -0.4646 19424TIP3 H114846 9.704 8.198 8.169 -0.2521 0.5843 0.7746 19424TIP3 H214847 9.854 8.195 8.191 -0.0770 0.1028 -0.4510 19425TIP3 OH214848 1.312 2.743 1.217 0.5579 0.0333 0.4695 19425TIP3 H114849 1.344 2.813 1.160 2.4463 -0.7069 0.5673 19425TIP3 H214850 1.237 2.782 1.263 0.1138 1.2080 -1.1789 19426TIP3 OH214851 6.807 4.061 12.110 0.0097 -0.1330 0.9471 19426TIP3 H114852 6.763 4.041 12.193 -0.7062 -1.0179 0.3646 19426TIP3 H214853 6.762 4.007 12.045 0.8605 0.2105 0.0520 19427TIP3 OH214854 10.347 1.574 9.200 -0.4136 -0.0483 0.0735 19427TIP3 H114855 10.381 1.599 9.113 -0.8000 0.3062 0.0211 19427TIP3 H214856 10.265 1.528 9.181 -0.7628 0.4845 0.2700 19428TIP3 OH214857 1.370 10.093 2.209 0.2328 0.2944 0.0448 19428TIP3 H114858 1.366 10.105 2.115 2.0690 1.8074 0.0973 19428TIP3 H214859 1.436 10.025 2.222 3.1944 2.9943 0.2664 19429TIP3 OH214860 8.894 11.302 3.125 0.0636 -0.0423 0.3661 19429TIP3 H114861 8.798 11.292 3.129 0.2483 -1.7828 2.2352 19429TIP3 H214862 8.917 11.272 3.037 -1.0912 0.3583 -0.0963 19430TIP3 OH214863 5.626 4.575 2.356 0.3089 0.2541 -0.4631 19430TIP3 H114864 5.587 4.489 2.339 -0.2850 0.5838 -0.8187 19430TIP3 H214865 5.570 4.614 2.423 0.4653 0.4360 -0.4366 19431TIP3 OH214866 3.923 11.359 2.002 0.1554 -0.0357 0.6561 19431TIP3 H114867 3.961 11.413 1.932 -1.6008 1.4004 0.7193 19431TIP3 H214868 3.967 11.275 1.995 2.1476 1.0113 -0.2571 19432TIP3 OH214869 9.917 2.371 3.508 -0.1740 0.1519 0.2660 19432TIP3 H114870 9.993 2.315 3.528 -0.1852 -0.7683 -2.0216 19432TIP3 H214871 9.953 2.459 3.504 0.8908 -0.3126 -1.1491 19433TIP3 OH214872 6.350 9.389 8.826 -0.3273 -0.1565 -0.4326 19433TIP3 H114873 6.262 9.367 8.794 -0.8415 -0.0846 0.8781 19433TIP3 H214874 6.343 9.479 8.858 0.2021 -0.1752 -0.2458 19434TIP3 OH214875 4.661 0.560 11.639 0.6028 -0.1364 0.1840 19434TIP3 H114876 4.611 0.496 11.588 1.0207 -0.7832 0.5716 19434TIP3 H214877 4.617 0.643 11.623 -0.3682 -0.6293 0.2092 19435TIP3 OH214878 2.464 0.884 11.843 -0.0044 -0.7448 -0.2294 19435TIP3 H114879 2.474 0.852 11.932 -1.1643 0.8834 0.5369 19435TIP3 H214880 2.545 0.858 11.799 1.2119 -0.3958 1.6725 19436TIP3 OH214881 11.281 1.042 8.886 0.1922 -0.1503 -0.1802 19436TIP3 H114882 11.308 1.076 8.800 0.3291 -1.3182 -0.6136 19436TIP3 H214883 11.228 1.112 8.924 0.2184 0.4255 -1.1773 19437TIP3 OH214884 11.265 2.404 0.830 -0.5949 0.0895 -0.1288 19437TIP3 H114885 11.190 2.435 0.881 0.3357 2.8434 -0.2448 19437TIP3 H214886 11.341 2.426 0.884 0.1980 -2.2559 -0.2010 19438TIP3 OH214887 5.009 11.061 2.961 -0.9678 0.2917 0.5434 19438TIP3 H114888 4.916 11.063 2.983 -1.9606 0.4375 -3.0893 19438TIP3 H214889 5.034 11.153 2.953 -1.5279 0.2980 -1.8544 19439TIP3 OH214890 3.603 8.644 12.236 -0.2950 -0.2134 0.0081 19439TIP3 H114891 3.647 8.603 12.311 -1.0405 -1.7736 -0.3601 19439TIP3 H214892 3.512 8.654 12.264 -0.4177 -0.1094 -0.4215 19440TIP3 OH214893 4.517 8.628 12.794 -0.2505 -0.7946 0.2157 19440TIP3 H114894 4.535 8.712 12.751 -0.2079 0.5593 2.6522 19440TIP3 H214895 4.498 8.567 12.723 -0.5606 1.3542 -1.6439 19441TIP3 OH214896 3.653 8.385 4.620 -0.2100 -0.6408 0.6714 19441TIP3 H114897 3.581 8.446 4.609 0.4193 -0.1114 -0.7229 19441TIP3 H214898 3.698 8.415 4.699 1.2192 1.9604 -1.0066 19442TIP3 OH214899 1.580 5.344 8.717 -0.4448 -0.0032 0.4882 19442TIP3 H114900 1.655 5.391 8.754 -0.2328 -0.6736 0.9326 19442TIP3 H214901 1.585 5.362 8.623 1.4788 -1.6417 0.1879 19443TIP3 OH214902 11.263 8.363 12.749 0.1796 -0.2460 0.0405 19443TIP3 H114903 11.318 8.303 12.699 0.2694 -0.7780 0.7617 19443TIP3 H214904 11.303 8.365 12.836 -0.2072 0.3535 0.2129 19444TIP3 OH214905 3.877 1.550 2.073 -0.0349 0.4758 0.2667 19444TIP3 H114906 3.952 1.597 2.110 0.0641 -0.1522 0.8862 19444TIP3 H214907 3.844 1.496 2.145 0.2216 -0.8495 -0.5632 19445TIP3 OH214908 1.607 11.746 12.861 0.4557 0.0621 0.2541 19445TIP3 H114909 1.694 11.776 12.836 -0.7903 1.7143 -2.5093 19445TIP3 H214910 1.554 11.826 12.863 -1.6974 -1.2068 -1.4871 19446TIP3 OH214911 4.227 0.552 3.455 0.5018 0.0338 0.2086 19446TIP3 H114912 4.320 0.574 3.461 0.5275 -0.2619 1.2179 19446TIP3 H214913 4.198 0.550 3.547 -0.7177 1.0188 -0.1270 19447TIP3 OH214914 8.972 9.082 0.075 0.4650 -0.3150 -0.1736 19447TIP3 H114915 8.976 8.989 0.053 1.7803 -0.7252 1.5601 19447TIP3 H214916 8.973 9.084 0.170 0.4060 1.4815 -0.1794 19448TIP3 OH214917 5.112 6.505 10.667 -0.1325 -0.0517 0.1445 19448TIP3 H114918 5.151 6.482 10.751 3.1589 0.6924 -1.0551 19448TIP3 H214919 5.075 6.423 10.634 1.5531 -1.1277 0.8226 19449TIP3 OH214920 11.148 2.732 9.904 -0.3182 -0.2644 -0.2007 19449TIP3 H114921 11.095 2.772 9.835 -1.1531 -0.8740 0.0600 19449TIP3 H214922 11.093 2.739 9.982 0.6214 0.4342 0.4172 19450TIP3 OH214923 0.286 10.167 1.453 -0.3951 0.0332 0.2780 19450TIP3 H114924 0.353 10.116 1.498 -1.2946 -1.4147 0.0336 19450TIP3 H214925 0.238 10.212 1.523 -0.2840 -0.3167 0.5798 19451TIP3 OH214926 5.020 6.310 8.941 -0.1921 -0.0636 0.0540 19451TIP3 H114927 5.057 6.229 8.907 1.2304 0.6570 -0.2154 19451TIP3 H214928 4.938 6.322 8.893 -0.8013 -1.6892 0.6274 19452TIP3 OH214929 9.555 2.439 3.112 0.3458 -0.2403 0.8827 19452TIP3 H114930 9.606 2.359 3.111 -0.0056 -0.4599 0.2446 19452TIP3 H214931 9.465 2.411 3.129 0.1943 -0.0012 0.5028 19453TIP3 OH214932 3.548 5.408 4.597 0.0613 0.4127 -0.0715 19453TIP3 H114933 3.610 5.441 4.532 -1.2638 0.5402 -1.3134 19453TIP3 H214934 3.603 5.368 4.664 1.4606 -0.1849 -1.5184 19454TIP3 OH214935 7.724 4.783 12.346 0.6025 0.6630 -0.1392 19454TIP3 H114936 7.702 4.694 12.320 0.8930 0.5651 -0.0467 19454TIP3 H214937 7.820 4.787 12.343 0.5636 1.3514 -1.4489 19455TIP3 OH214938 7.825 11.552 5.147 0.3901 -0.6413 0.4259 19455TIP3 H114939 7.908 11.599 5.161 0.7483 -1.1247 -0.0524 19455TIP3 H214940 7.775 11.609 5.088 0.0045 0.0754 1.4041 19456TIP3 OH214941 2.599 1.495 9.530 0.0709 -0.5594 -0.7605 19456TIP3 H114942 2.510 1.461 9.534 0.0119 -0.4529 -1.0861 19456TIP3 H214943 2.588 1.590 9.523 0.2313 -0.4800 -0.0012 19457TIP3 OH214944 11.204 9.684 9.930 0.1586 -0.0113 0.7119 19457TIP3 H114945 11.123 9.637 9.911 -1.0858 1.8703 1.1200 19457TIP3 H214946 11.176 9.769 9.963 2.3101 0.5940 1.1611 19458TIP3 OH214947 0.792 9.812 12.092 -0.0470 -0.4640 0.2239 19458TIP3 H114948 0.776 9.738 12.151 1.1524 -1.9606 -1.2360 19458TIP3 H214949 0.733 9.881 12.123 -2.6543 -2.6591 0.4750 19459TIP3 OH214950 5.799 4.481 8.928 -0.2941 -0.2693 0.4747 19459TIP3 H114951 5.858 4.555 8.948 2.4238 -2.1525 -0.0456 19459TIP3 H214952 5.840 4.406 8.971 -1.1249 -2.0948 -1.7330 19460TIP3 OH214953 8.377 8.721 1.191 0.3034 -0.3369 0.2238 19460TIP3 H114954 8.294 8.673 1.198 0.2735 -0.5507 -1.3227 19460TIP3 H214955 8.360 8.806 1.231 -1.4451 0.5597 -2.2367 19461TIP3 OH214956 1.387 3.304 4.128 0.1697 0.3459 -0.6035 19461TIP3 H114957 1.314 3.335 4.181 -0.1054 1.4421 -1.5890 19461TIP3 H214958 1.443 3.257 4.189 -2.7953 -3.2049 -0.2557 19462TIP3 OH214959 8.959 0.790 3.588 0.1548 0.1458 0.8276 19462TIP3 H114960 8.926 0.773 3.676 0.8434 -1.4106 0.8103 19462TIP3 H214961 9.044 0.831 3.602 -0.9306 2.5734 0.8572 19463TIP3 OH214962 7.672 10.341 1.198 0.1865 -0.1485 0.8457 19463TIP3 H114963 7.661 10.257 1.155 -1.7309 0.9568 -1.0340 19463TIP3 H214964 7.758 10.373 1.167 0.2673 -0.7805 0.4040 19464TIP3 OH214965 4.624 3.464 12.268 -0.2916 -0.6834 0.0737 19464TIP3 H114966 4.597 3.541 12.218 0.1684 0.0317 0.8992 19464TIP3 H214967 4.546 3.438 12.316 -0.1509 -0.0368 0.6623 19465TIP3 OH214968 3.886 4.878 8.383 0.4827 0.3489 0.7672 19465TIP3 H114969 3.930 4.924 8.312 -0.5107 0.3259 0.1099 19465TIP3 H214970 3.955 4.860 8.447 1.4395 0.2193 -0.2671 19466TIP3 OH214971 3.774 6.534 -0.004 -0.3520 -0.3190 0.0803 19466TIP3 H114972 3.742 6.557 0.083 -0.9118 -1.7062 0.2682 19466TIP3 H214973 3.809 6.616 -0.040 -0.8785 0.4470 1.2733 19467TIP3 OH214974 10.730 11.572 2.907 -0.4109 -0.6855 0.8193 19467TIP3 H114975 10.755 11.520 2.831 0.4432 -0.1393 0.7049 19467TIP3 H214976 10.769 11.526 2.981 -0.6430 -0.8376 0.8470 19468TIP3 OH214977 7.994 3.462 3.270 0.6169 -0.2128 -0.2103 19468TIP3 H114978 7.946 3.383 3.244 0.7937 -0.1442 -0.7652 19468TIP3 H214979 8.057 3.475 3.199 0.1724 0.7748 -0.4385 19469TIP3 OH214980 0.539 6.543 4.665 -0.2777 0.6719 0.3524 19469TIP3 H114981 0.489 6.489 4.603 1.2938 0.4828 -0.8085 19469TIP3 H214982 0.568 6.618 4.614 2.5782 -0.3657 0.2517 19470TIP3 OH214983 5.630 2.389 10.341 0.4978 0.2654 -0.0224 19470TIP3 H114984 5.644 2.483 10.352 0.5027 0.1555 1.0125 19470TIP3 H214985 5.543 2.373 10.377 -0.0958 0.0698 -1.4479 19471TIP3 OH214986 1.033 5.014 10.844 0.0575 0.0637 0.0396 19471TIP3 H114987 0.986 4.931 10.843 -0.2088 0.1081 -3.3919 19471TIP3 H214988 1.126 4.990 10.846 0.0578 -0.5378 -2.9090 19472TIP3 OH214989 11.542 0.982 12.976 -0.1202 -0.4519 0.0949 19472TIP3 H114990 11.556 0.937 13.059 -1.7190 -1.9962 -0.3905 19472TIP3 H214991 11.508 1.068 13.000 -2.0591 -1.4311 1.0965 19473TIP3 OH214992 9.242 4.187 8.652 -0.2500 -0.2255 -0.5224 19473TIP3 H114993 9.233 4.278 8.624 -0.8929 0.2623 1.1553 19473TIP3 H214994 9.191 4.137 8.589 -4.1254 1.1179 1.2319 19474TIP3 OH214995 1.645 8.049 11.652 0.0592 -0.5194 -0.1557 19474TIP3 H114996 1.616 8.008 11.571 -0.2079 -1.8426 0.5867 19474TIP3 H214997 1.656 7.977 11.714 3.2428 0.0695 0.1645 19475TIP3 OH214998 3.167 11.166 10.663 -0.2564 0.5121 0.3287 19475TIP3 H114999 3.148 11.116 10.584 0.7421 -2.5990 1.9219 19475TIP3 H215000 3.252 11.207 10.647 -0.6190 0.9086 -0.6271 19476TIP3 OH215001 2.693 10.932 12.265 -0.0518 -0.0073 -0.6655 19476TIP3 H115002 2.774 10.970 12.300 -0.4364 1.2804 -1.1179 19476TIP3 H215003 2.706 10.932 12.170 -0.4324 -0.1416 -0.7175 19477TIP3 OH215004 0.571 2.902 2.149 0.4923 -0.3025 -0.0516 19477TIP3 H115005 0.655 2.898 2.195 -0.5828 -1.8358 1.9654 19477TIP3 H215006 0.505 2.897 2.219 -1.3097 0.8384 -1.5611 19478TIP3 OH215007 4.818 6.752 9.233 -0.0915 -0.0331 0.1339 19478TIP3 H115008 4.833 6.751 9.328 0.3224 0.7670 0.0865 19478TIP3 H215009 4.885 6.695 9.198 0.0915 0.0882 0.2832 19479TIP3 OH215010 9.424 9.002 1.054 -0.0892 -0.3932 -0.3200 19479TIP3 H115011 9.356 8.934 1.049 -0.2894 -0.1994 -0.2270 19479TIP3 H215012 9.397 9.067 0.989 0.6207 -0.8686 -1.1088 19480TIP3 OH215013 8.870 10.460 10.040 -0.3945 0.4868 0.0764 19480TIP3 H115014 8.889 10.366 10.043 2.7039 0.9710 -0.5000 19480TIP3 H215015 8.854 10.479 9.948 0.0298 0.6643 0.0344 19481TIP3 OH215016 8.293 9.017 4.217 -0.3910 0.0297 -0.3452 19481TIP3 H115017 8.354 9.009 4.143 -1.0110 0.2154 -0.8916 19481TIP3 H215018 8.234 9.088 4.192 -1.7046 -1.0493 -0.4798 19482TIP3 OH215019 5.827 6.746 12.165 -0.2211 0.0629 -0.0398 19482TIP3 H115020 5.815 6.835 12.133 -2.4290 0.0951 0.6971 19482TIP3 H215021 5.814 6.691 12.089 0.7931 0.3325 -0.4249 19483TIP3 OH215022 10.731 3.508 3.593 -0.1831 0.0171 -0.5382 19483TIP3 H115023 10.755 3.559 3.516 0.2757 -0.8551 -0.9939 19483TIP3 H215024 10.674 3.439 3.559 -3.8681 2.2251 0.5386 19484TIP3 OH215025 1.165 0.651 1.791 -0.0979 0.4158 -0.7399 19484TIP3 H115026 1.200 0.578 1.840 -1.8050 0.1278 0.1087 19484TIP3 H215027 1.106 0.611 1.727 -0.4965 0.9933 -0.7418 19485TIP3 OH215028 9.476 7.876 12.083 -0.0131 -0.3099 0.2409 19485TIP3 H115029 9.536 7.827 12.027 0.2338 0.9840 -0.6512 19485TIP3 H215030 9.512 7.866 12.171 0.6979 -0.7238 -0.0857 19486TIP3 OH215031 7.839 6.071 11.345 0.8185 -0.6786 -0.0104 19486TIP3 H115032 7.884 6.111 11.271 -2.0215 0.8378 -1.0857 19486TIP3 H215033 7.865 6.123 11.420 0.4885 0.4863 -0.6838 19487TIP3 OH215034 2.148 2.229 12.193 0.0994 0.2730 0.0270 19487TIP3 H115035 2.067 2.271 12.222 0.5629 0.5369 0.9879 19487TIP3 H215036 2.215 2.263 12.252 0.9619 0.2554 -0.9181 19488TIP3 OH215037 0.199 9.380 11.909 -0.2414 0.5796 -0.2893 19488TIP3 H115038 0.203 9.317 11.981 -3.1016 0.5933 -0.0184 19488TIP3 H215039 0.291 9.398 11.888 0.6641 -1.9244 1.1262 19489TIP3 OH215040 8.761 1.909 0.309 -0.0153 0.2262 0.1017 19489TIP3 H115041 8.731 1.847 0.375 -2.6165 0.6487 -0.5473 19489TIP3 H215042 8.775 1.991 0.357 -0.0839 0.0580 0.4075 19490TIP3 OH215043 6.985 0.234 2.959 -0.3821 0.1896 -0.0394 19490TIP3 H115044 6.964 0.158 3.013 3.3263 -0.1709 1.1919 19490TIP3 H215045 7.000 0.304 3.022 2.6745 0.1176 -0.5390 19491TIP3 OH215046 5.629 4.126 9.480 0.2714 -0.1174 0.5349 19491TIP3 H115047 5.589 4.184 9.546 -2.2328 -0.8153 -0.2574 19491TIP3 H215048 5.595 4.159 9.396 1.2399 -0.9024 -0.1809 19492TIP3 OH215049 10.513 5.906 4.860 0.0299 0.4479 0.4795 19492TIP3 H115050 10.437 5.877 4.910 0.8158 0.4031 1.7003 19492TIP3 H215051 10.540 5.829 4.810 0.3751 -0.1194 1.4958 19493TIP3 OH215052 11.189 7.288 2.947 -0.9298 0.1212 -0.0676 19493TIP3 H115053 11.230 7.211 2.909 -0.9021 -0.1870 0.5701 19493TIP3 H215054 11.096 7.277 2.930 -0.9706 -0.2633 0.3721 19494TIP3 OH215055 5.945 5.325 9.480 0.3381 0.1916 -0.7887 19494TIP3 H115056 5.893 5.373 9.416 -1.3285 0.7770 0.9260 19494TIP3 H215057 5.940 5.377 9.560 -0.3746 -2.0965 0.7551 19495TIP3 OH215058 11.499 9.487 3.927 -0.0020 -0.4417 -0.3789 19495TIP3 H115059 11.547 9.492 3.844 0.3297 0.8594 -0.1285 19495TIP3 H215060 11.541 9.415 3.974 -0.6400 -1.6533 -1.5947 19496TIP3 OH215061 9.542 2.847 10.403 -0.0070 -0.1112 -0.0069 19496TIP3 H115062 9.495 2.927 10.427 -1.2038 -0.7683 -0.0916 19496TIP3 H215063 9.530 2.788 10.477 -1.7018 -1.2834 -1.1402 19497TIP3 OH215064 4.690 2.409 8.511 0.0616 -0.1540 -0.0004 19497TIP3 H115065 4.603 2.450 8.508 -0.2074 -0.7597 -0.5870 19497TIP3 H215066 4.748 2.475 8.474 -0.0313 0.5125 0.9898 19498TIP3 OH215067 10.681 9.210 2.789 0.5440 0.0190 0.0535 19498TIP3 H115068 10.589 9.232 2.801 0.5763 -0.9083 2.5091 19498TIP3 H215069 10.703 9.243 2.702 -1.6807 1.6397 0.0455 19499TIP3 OH215070 11.857 4.455 11.769 0.3133 0.1956 -0.3380 19499TIP3 H115071 11.899 4.435 11.852 -1.3076 0.9159 0.7069 19499TIP3 H215072 11.884 4.383 11.711 0.2451 -1.1850 1.2561 19500TIP3 OH215073 1.635 9.705 3.593 -0.2097 -0.1003 0.0393 19500TIP3 H115074 1.611 9.786 3.548 0.4305 0.7725 1.2111 19500TIP3 H215075 1.597 9.635 3.539 -1.0827 0.9849 -0.7977 19501TIP3 OH215076 0.583 1.071 2.953 0.3804 -0.6903 -0.3136 19501TIP3 H115077 0.648 1.019 3.000 0.7737 1.1353 1.2857 19501TIP3 H215078 0.552 1.013 2.884 1.5875 -2.6328 0.6739 19502TIP3 OH215079 10.926 0.553 12.126 0.6135 -0.1296 0.2274 19502TIP3 H115080 10.920 0.632 12.071 1.8646 -0.0696 0.1453 19502TIP3 H215081 11.003 0.569 12.181 0.5989 -1.0944 0.5342 19503TIP3 OH215082 3.400 5.317 10.628 0.2954 -0.4335 0.3986 19503TIP3 H115083 3.393 5.413 10.627 -0.3527 -0.4768 0.4306 19503TIP3 H215084 3.343 5.288 10.557 -0.5980 -0.8501 1.2468 19504TIP3 OH215085 1.062 2.554 1.796 -0.2394 -0.4872 -0.1274 19504TIP3 H115086 0.988 2.519 1.845 -0.8062 -2.5148 -2.2679 19504TIP3 H215087 1.139 2.516 1.838 -0.5540 -0.3972 0.5484 19505TIP3 OH215088 1.891 1.507 11.739 -0.3826 0.2870 -0.6908 19505TIP3 H115089 1.863 1.479 11.826 1.7125 1.1468 0.3330 19505TIP3 H215090 1.901 1.602 11.747 1.4167 0.1818 -1.3483 19506TIP3 OH215091 2.352 1.382 1.493 0.5012 -0.5888 -0.4330 19506TIP3 H115092 2.308 1.319 1.436 -1.1937 0.8881 -0.8514 19506TIP3 H215093 2.283 1.445 1.516 1.9111 0.5990 0.6839 19507TIP3 OH215094 6.828 0.989 8.421 -0.2905 0.1880 0.5666 19507TIP3 H115095 6.888 1.043 8.369 1.2031 -0.9759 0.9856 19507TIP3 H215096 6.800 0.920 8.361 -0.9086 0.4949 0.4935 19508TIP3 OH215097 1.012 11.432 11.416 0.6689 -0.3065 0.3861 19508TIP3 H115098 1.097 11.433 11.459 0.7014 1.5119 0.3328 19508TIP3 H215099 0.948 11.431 11.487 0.7039 -1.9175 0.4268 19509TIP3 OH215100 1.333 0.453 1.981 0.2215 -0.3953 0.1591 19509TIP3 H115101 1.416 0.434 2.026 -0.3687 0.1689 1.5274 19509TIP3 H215102 1.269 0.463 2.051 -0.8538 -0.0126 -0.8437 19510TIP3 OH215103 9.525 11.586 12.440 0.0640 -0.1357 0.1187 19510TIP3 H115104 9.531 11.681 12.449 1.6279 -0.1236 -0.6196 19510TIP3 H215105 9.520 11.553 12.529 0.1573 0.6116 0.4069 19511TIP3 OH215106 8.499 2.438 11.053 0.1094 -0.2165 0.6124 19511TIP3 H115107 8.511 2.415 10.961 0.0580 -1.6863 0.9465 19511TIP3 H215108 8.559 2.511 11.068 -1.3891 1.4570 -1.0846 19512TIP3 OH215109 2.162 8.195 3.618 -0.4023 0.4020 -0.2721 19512TIP3 H115110 2.234 8.131 3.619 0.3717 1.2418 0.8665 19512TIP3 H215111 2.170 8.239 3.534 0.6890 0.7619 0.0048 19513TIP3 OH215112 1.320 10.393 3.195 0.1637 -0.1974 0.0991 19513TIP3 H115113 1.245 10.420 3.143 1.6392 2.1873 -0.9291 19513TIP3 H215114 1.309 10.438 3.279 1.5772 2.2142 -0.9034 19514TIP3 OH215115 3.760 2.433 3.757 0.4258 0.4889 -0.0192 19514TIP3 H115116 3.788 2.483 3.834 0.3712 0.4086 0.0540 19514TIP3 H215117 3.677 2.472 3.732 0.3584 0.4031 0.0688 19515TIP3 OH215118 9.935 6.402 12.528 -0.0810 0.3943 -0.5514 19515TIP3 H115119 10.024 6.435 12.525 0.8068 -1.5642 1.4769 19515TIP3 H215120 9.923 6.356 12.445 1.0583 0.0113 -0.5050 19516TIP3 OH215121 5.606 0.452 11.005 0.4038 -0.4603 -0.0730 19516TIP3 H115122 5.599 0.412 11.091 0.4700 -1.0572 -0.3387 19516TIP3 H215123 5.699 0.447 10.983 0.6129 0.9027 0.3770 19517TIP3 OH215124 9.017 0.364 11.895 0.1625 -0.1372 0.3284 19517TIP3 H115125 8.934 0.402 11.867 0.3902 -0.4774 -0.8461 19517TIP3 H215126 9.058 0.332 11.815 0.4621 -1.9134 1.1336 19518TIP3 OH215127 3.820 7.593 3.892 0.3425 0.6143 -0.2445 19518TIP3 H115128 3.836 7.632 3.806 1.5823 -0.3094 -0.4583 19518TIP3 H215129 3.850 7.660 3.954 0.9782 0.6353 -0.5695 19519TIP3 OH215130 4.728 2.316 11.093 -0.2495 -0.3751 -0.5927 19519TIP3 H115131 4.709 2.330 11.186 -0.6187 -1.8855 -0.4212 19519TIP3 H215132 4.821 2.293 11.091 -0.0510 0.4064 -0.6945 19520TIP3 OH215133 7.468 6.825 12.826 -0.4714 0.1270 -0.2904 19520TIP3 H115134 7.448 6.843 12.734 -0.2273 0.1729 -0.3347 19520TIP3 H215135 7.563 6.816 12.829 -0.6339 -2.2792 -0.4758 19521TIP3 OH215136 9.120 10.574 11.646 0.3460 0.4923 0.8427 19521TIP3 H115137 9.171 10.498 11.618 0.6430 0.8734 0.3359 19521TIP3 H215138 9.070 10.542 11.720 0.6597 -0.1335 0.7977 19522TIP3 OH215139 4.725 8.446 1.514 -0.4918 -0.1390 0.4746 19522TIP3 H115140 4.742 8.476 1.424 -0.5346 -0.7763 0.2489 19522TIP3 H215141 4.736 8.351 1.510 -2.6081 -0.4368 0.6497 19523TIP3 OH215142 0.498 0.577 2.052 0.1337 -0.0190 -0.1485 19523TIP3 H115143 0.540 0.663 2.049 0.7633 -0.3416 -0.9166 19523TIP3 H215144 0.513 0.546 2.141 3.3783 -0.9895 -0.8910 19524TIP3 OH215145 8.164 0.402 1.926 0.2589 -0.4382 -0.3476 19524TIP3 H115146 8.187 0.328 1.981 1.9506 0.4207 0.1602 19524TIP3 H215147 8.244 0.454 1.919 -0.7487 1.1349 -1.0200 19525TIP3 OH215148 10.116 5.429 9.096 0.1610 0.7380 -0.5841 19525TIP3 H115149 10.079 5.477 9.170 -0.2994 -0.5428 0.0636 19525TIP3 H215150 10.172 5.492 9.052 -1.3307 2.1950 -0.4886 19526TIP3 OH215151 0.338 9.503 0.834 0.2530 0.3906 -0.0338 19526TIP3 H115152 0.270 9.569 0.848 0.1757 0.2990 0.0218 19526TIP3 H215153 0.418 9.554 0.821 0.3224 0.4780 0.7230 19527TIP3 OH215154 4.453 6.966 11.805 0.3404 0.0924 -0.1675 19527TIP3 H115155 4.403 6.890 11.777 0.9395 -0.6356 0.7009 19527TIP3 H215156 4.528 6.930 11.852 -0.7243 1.2417 2.6235 19528TIP3 OH215157 10.648 10.003 1.294 1.2584 -0.0278 0.4535 19528TIP3 H115158 10.601 9.995 1.376 -0.7255 -1.2983 -0.7267 19528TIP3 H215159 10.707 9.928 1.292 -1.1159 -1.9970 -0.6728 19529TIP3 OH215160 1.358 0.736 4.201 0.0097 -0.4192 0.2942 19529TIP3 H115161 1.302 0.765 4.129 0.4890 1.3537 0.5754 19529TIP3 H215162 1.319 0.775 4.279 -0.3673 -2.1170 0.9958 19530TIP3 OH215163 9.259 10.640 12.916 0.5327 0.0976 0.0118 19530TIP3 H115164 9.180 10.637 12.970 0.1468 -0.7390 -0.5856 19530TIP3 H215165 9.331 10.647 12.979 0.0641 -0.4094 0.6147 19531TIP3 OH215166 10.565 3.099 3.003 -0.0069 -0.4775 -0.5738 19531TIP3 H115167 10.520 3.067 3.081 -0.4083 -0.2281 -0.6994 19531TIP3 H215168 10.645 3.047 2.998 -0.6789 -1.4932 -0.8198 19532TIP3 OH215169 2.356 5.323 12.263 0.3094 0.3114 0.5474 19532TIP3 H115170 2.328 5.235 12.240 0.2332 0.2432 0.8948 19532TIP3 H215171 2.305 5.380 12.205 0.4667 0.1231 0.2219 19533TIP3 OH215172 1.258 9.914 12.406 -0.0553 -0.1132 0.2434 19533TIP3 H115173 1.203 9.852 12.356 -0.6200 0.9722 -0.5266 19533TIP3 H215174 1.304 9.859 12.470 -1.6829 -1.1399 0.5989 19534TIP3 OH215175 3.847 4.303 2.654 0.3884 -0.1823 -0.4726 19534TIP3 H115176 3.760 4.298 2.693 -0.2632 1.0947 -1.6525 19534TIP3 H215177 3.832 4.284 2.561 1.5651 -1.1008 -0.4964 19535TIP3 OH215178 9.351 2.939 9.209 -0.2889 -0.1161 -0.0896 19535TIP3 H115179 9.402 2.919 9.287 -0.5800 -0.5436 -0.0032 19535TIP3 H215180 9.404 2.908 9.136 1.0035 2.2730 -0.2584 19536TIP3 OH215181 1.388 10.981 8.389 0.7462 0.4007 0.0618 19536TIP3 H115182 1.300 11.014 8.367 0.0655 -1.2227 0.2393 19536TIP3 H215183 1.373 10.921 8.462 1.6903 -1.5809 -1.3036 19537TIP3 OH215184 10.354 2.494 11.893 0.0388 0.2336 -0.3136 19537TIP3 H115185 10.268 2.507 11.933 0.4772 -0.2886 0.8438 19537TIP3 H215186 10.364 2.399 11.888 -0.2596 0.2489 -2.3076 19538TIP3 OH215187 1.900 8.813 3.934 -0.0532 -0.3010 0.2512 19538TIP3 H115188 1.834 8.755 3.972 -1.4062 0.2327 -1.1771 19538TIP3 H215189 1.908 8.784 3.844 -0.8806 1.7846 -0.5525 19539TIP3 OH215190 10.309 7.329 12.692 -0.5232 -0.2137 -0.1481 19539TIP3 H115191 10.307 7.396 12.761 2.7459 0.3242 -0.4392 19539TIP3 H215192 10.250 7.260 12.724 -1.9012 1.5954 1.4223 19540TIP3 OH215193 0.101 2.679 2.037 -0.4061 -0.0310 0.2329 19540TIP3 H115194 0.015 2.698 1.998 -1.0141 -2.7047 0.0730 19540TIP3 H215195 0.093 2.709 2.128 -0.1812 3.0451 -0.6553 19541TIP3 OH215196 3.312 9.792 1.645 0.1086 0.0879 0.1069 19541TIP3 H115197 3.248 9.748 1.588 0.4018 0.4354 -0.5094 19541TIP3 H215198 3.334 9.727 1.712 0.0765 -0.4921 -0.4335 19542TIP3 OH215199 10.945 9.793 2.617 -0.6808 0.3434 -0.2929 19542TIP3 H115200 10.935 9.861 2.551 -2.2846 -0.9780 -1.4977 19542TIP3 H215201 10.884 9.724 2.590 0.4734 -1.3446 1.1576 19543TIP3 OH215202 6.803 3.117 10.598 0.3885 -0.1445 0.5703 19543TIP3 H115203 6.879 3.078 10.554 -0.2440 1.3682 -2.0855 19543TIP3 H215204 6.835 3.203 10.627 -0.0950 0.2446 -0.0156 19544TIP3 OH215205 10.824 11.675 4.022 -0.6168 -0.2824 -1.0272 19544TIP3 H115206 10.856 11.622 4.095 1.4885 0.0728 -1.6424 19544TIP3 H215207 10.797 11.758 4.063 -1.0155 -0.6809 -0.4673 19545TIP3 OH215208 10.606 6.144 4.545 0.9011 0.0841 0.1318 19545TIP3 H115209 10.687 6.095 4.532 0.0161 -1.9976 1.7582 19545TIP3 H215210 10.612 6.180 4.633 -0.2822 -0.9419 0.6747 19546TIP3 OH215211 5.563 4.727 2.603 0.2493 0.1834 -0.4047 19546TIP3 H115212 5.540 4.744 2.694 -0.4868 1.6031 -0.8248 19546TIP3 H215213 5.657 4.745 2.598 0.3463 -0.1675 0.1260 19547TIP3 OH215214 10.029 9.809 9.896 0.4720 -0.1123 -0.0840 19547TIP3 H115215 10.006 9.901 9.895 1.0957 0.0602 0.4434 19547TIP3 H215216 9.947 9.764 9.918 -0.3184 0.1297 -2.2891 19548TIP3 OH215217 8.346 9.986 1.489 0.3756 -0.0475 0.2460 19548TIP3 H115218 8.276 9.961 1.428 1.2407 -1.5532 -0.1801 19548TIP3 H215219 8.305 9.981 1.575 -0.3093 0.0375 -0.0659 19549TIP3 OH215220 1.011 3.645 2.582 -0.6556 0.0618 -0.1008 19549TIP3 H115221 1.068 3.717 2.607 1.1869 -1.1679 -0.5151 19549TIP3 H215222 1.028 3.577 2.647 -0.9593 -0.6614 -0.7571 19550TIP3 OH215223 8.706 6.414 8.820 0.1736 0.4331 -0.1267 19550TIP3 H115224 8.685 6.333 8.772 -0.7929 0.4825 0.1865 19550TIP3 H215225 8.630 6.470 8.806 0.0651 0.6182 1.0944 19551TIP3 OH215226 8.276 2.091 8.364 -0.3242 -0.0993 -0.1696 19551TIP3 H115227 8.244 2.071 8.452 1.2380 -2.5129 -0.0535 19551TIP3 H215228 8.336 2.164 8.376 -0.4537 -0.1240 0.6856 19552TIP3 OH215229 5.362 6.306 2.524 -0.3209 0.2788 -0.1553 19552TIP3 H115230 5.334 6.333 2.612 -1.7354 -0.0907 -0.4546 19552TIP3 H215231 5.401 6.219 2.537 -2.4437 -0.7359 -0.1113 19553TIP3 OH215232 0.771 6.894 9.409 -0.0531 0.1224 0.4747 19553TIP3 H115233 0.811 6.980 9.391 -2.0502 0.6249 -2.2162 19553TIP3 H215234 0.699 6.913 9.469 -1.0644 0.5408 -0.8298 19554TIP3 OH215235 3.321 2.132 10.659 -0.0562 -0.2816 0.2915 19554TIP3 H115236 3.290 2.049 10.696 1.8185 -0.1549 2.3751 19554TIP3 H215237 3.411 2.113 10.630 0.9531 1.2789 2.1296 19555TIP3 OH215238 11.559 9.228 8.812 -0.2396 0.5991 0.1528 19555TIP3 H115239 11.614 9.263 8.741 -0.1790 0.0350 -0.0804 19555TIP3 H215240 11.578 9.134 8.813 -0.2025 0.6088 0.9526 19556TIP3 OH215241 7.182 6.143 10.470 0.2730 -0.3994 -0.1155 19556TIP3 H115242 7.161 6.049 10.473 -3.3271 0.1986 -1.3965 19556TIP3 H215243 7.275 6.147 10.490 0.4672 -4.1850 0.5721 19557TIP3 OH215244 6.421 6.396 8.710 0.0587 0.0045 0.4427 19557TIP3 H115245 6.454 6.319 8.665 -1.0331 -0.6733 0.7538 19557TIP3 H215246 6.357 6.434 8.649 0.7076 0.7660 0.2243 19558TIP3 OH215247 6.076 11.553 12.733 0.3043 -0.0879 -0.1044 19558TIP3 H115248 6.162 11.519 12.757 1.5314 2.4124 -0.7473 19558TIP3 H215249 6.093 11.625 12.673 -2.1820 1.2251 0.6194 19559TIP3 OH215250 6.068 7.997 8.218 -0.2168 0.7553 0.0307 19559TIP3 H115251 5.997 8.051 8.183 -0.2887 2.0344 1.9996 19559TIP3 H215252 6.148 8.039 8.186 -0.3107 1.0724 0.2013 19560TIP3 OH215253 7.195 9.495 1.359 0.0380 0.7490 0.4280 19560TIP3 H115254 7.219 9.407 1.332 0.2261 1.3466 -1.5512 19560TIP3 H215255 7.099 9.495 1.359 -0.0005 0.9894 -1.3868 19561TIP3 OH215256 10.192 0.786 10.829 0.0097 0.2360 -0.2713 19561TIP3 H115257 10.219 0.819 10.915 1.3348 -0.2420 -0.4760 19561TIP3 H215258 10.274 0.765 10.785 -0.5248 2.0435 -2.3205 19562TIP3 OH215259 6.440 5.357 9.668 0.8436 0.5881 -0.1410 19562TIP3 H115260 6.521 5.407 9.661 1.9757 -1.2855 -1.1920 19562TIP3 H215261 6.465 5.276 9.712 -0.1985 -0.4749 -1.4128 19563TIP3 OH215262 8.096 5.799 11.957 0.5668 -0.1035 0.1510 19563TIP3 H115263 8.031 5.729 11.948 -0.6442 1.1442 -1.3542 19563TIP3 H215264 8.177 5.759 11.925 -0.0188 -0.9391 -0.3501 19564TIP3 OH215265 7.032 0.067 10.246 0.1151 -0.2004 -0.4558 19564TIP3 H115266 6.948 0.031 10.275 -0.2803 -1.0375 -2.4570 19564TIP3 H215267 7.084 0.074 10.326 -0.8761 -2.3620 0.4507 19565TIP3 OH215268 0.323 11.859 8.988 0.2575 0.1009 -0.0016 19565TIP3 H115269 0.267 11.873 9.064 -0.2443 0.4747 -0.4281 19565TIP3 H215270 0.343 11.765 8.989 -1.6096 -0.3448 -0.6571 19566TIP3 OH215271 3.579 3.910 0.131 0.4324 -0.1279 0.2227 19566TIP3 H115272 3.536 3.968 0.068 -0.7921 -0.8075 0.3852 19566TIP3 H215273 3.554 3.946 0.216 3.1727 1.5879 0.4171 19567TIP3 OH215274 9.279 6.498 1.133 0.3194 0.1134 0.3175 19567TIP3 H115275 9.348 6.544 1.181 0.6570 0.7550 -0.7402 19567TIP3 H215276 9.242 6.437 1.197 0.2259 1.4711 1.6146 19568TIP3 OH215277 11.323 8.710 4.787 0.0454 -0.2361 -0.2964 19568TIP3 H115278 11.367 8.629 4.761 0.8117 -0.5518 1.7385 19568TIP3 H215279 11.262 8.683 4.856 2.4756 1.1693 2.6749 19569TIP3 OH215280 10.872 0.045 1.866 0.6435 0.0380 0.3582 19569TIP3 H115281 10.789 0.090 1.849 1.0717 0.4644 -0.6990 19569TIP3 H215282 10.846 -0.042 1.898 -0.1971 0.4956 0.9441 19570TIP3 OH215283 0.253 0.269 2.392 0.2990 -0.9410 0.0125 19570TIP3 H115284 0.293 0.355 2.385 -0.2809 -0.7885 -2.7126 19570TIP3 H215285 0.195 0.275 2.467 1.0242 0.7077 0.4816 19571TIP3 OH215286 0.144 6.621 12.955 -0.4545 0.1327 0.3017 19571TIP3 H115287 0.146 6.535 12.997 2.3065 0.3212 0.7485 19571TIP3 H215288 0.189 6.609 12.872 0.6085 1.2441 0.6803 19572TIP3 OH215289 7.883 0.781 10.368 -0.4961 -0.0996 -0.6184 19572TIP3 H115290 7.878 0.691 10.398 2.6714 0.2673 1.5389 19572TIP3 H215291 7.946 0.779 10.296 -0.2042 0.3880 -0.3844 19573TIP3 OH215292 4.420 3.144 12.721 -0.5555 0.1166 0.0528 19573TIP3 H115293 4.412 3.189 12.805 0.1959 -0.4828 0.4531 19573TIP3 H215294 4.365 3.195 12.661 -1.3733 0.3496 0.9828 19574TIP3 OH215295 3.814 7.143 10.959 -0.6121 0.1040 -0.4068 19574TIP3 H115296 3.851 7.203 11.024 1.7277 -2.2042 0.5142 19574TIP3 H215297 3.853 7.171 10.876 0.2806 0.0065 -0.0281 19575TIP3 OH215298 8.046 9.541 0.994 -0.1138 0.1754 -0.1883 19575TIP3 H115299 7.997 9.550 1.076 -0.1206 0.4352 -0.2217 19575TIP3 H215300 8.131 9.583 1.012 -0.3125 0.7102 -0.4852 19576TIP3 OH215301 9.966 9.571 4.663 0.0034 -0.4452 -0.4056 19576TIP3 H115302 9.964 9.477 4.644 -2.1371 -0.3040 -1.1930 19576TIP3 H215303 9.878 9.591 4.696 -0.7969 1.7943 -3.3764 19577TIP3 OH215304 5.529 11.547 12.139 -0.1381 0.1031 0.3548 19577TIP3 H115305 5.539 11.625 12.194 0.6820 -0.0295 0.4100 19577TIP3 H215306 5.472 11.574 12.068 0.2097 0.7836 0.3307 19578TIP3 OH215307 1.976 6.014 3.463 -0.2284 -0.0276 -0.1044 19578TIP3 H115308 1.903 6.055 3.510 -1.1142 -0.8949 -0.6666 19578TIP3 H215309 2.046 6.008 3.528 -0.2209 1.9195 0.1163 19579TIP3 OH215310 11.406 8.458 0.155 0.1533 0.7729 0.2851 19579TIP3 H115311 11.485 8.490 0.198 -0.2157 0.8799 0.8993 19579TIP3 H215312 11.360 8.409 0.223 -0.8474 1.6413 0.2760 19580TIP3 OH215313 9.279 0.695 12.396 0.0823 0.1464 -0.0536 19580TIP3 H115314 9.334 0.762 12.437 0.3695 -0.2853 0.2726 19580TIP3 H215315 9.207 0.681 12.458 0.8161 -0.9113 0.5831 19581TIP3 OH215316 7.206 2.572 2.472 -0.2332 -0.1741 -0.0588 19581TIP3 H115317 7.117 2.538 2.463 -0.5088 0.7309 -0.9243 19581TIP3 H215318 7.243 2.568 2.383 1.1791 -2.0467 0.5530 19582TIP3 OH215319 4.001 10.320 10.082 -0.6072 0.4650 0.3293 19582TIP3 H115320 4.084 10.275 10.102 -1.1807 0.2568 2.5522 19582TIP3 H215321 4.018 10.411 10.104 -0.8400 0.4881 0.4122 19583TIP3 OH215322 0.937 7.257 2.690 -0.1533 -0.2057 -0.4944 19583TIP3 H115323 0.899 7.331 2.642 -0.0890 -0.0069 -0.2399 19583TIP3 H215324 0.930 7.184 2.629 1.3266 0.3743 -1.4061 19584TIP3 OH215325 2.420 8.552 2.870 -0.4762 0.1660 0.3587 19584TIP3 H115326 2.404 8.482 2.807 2.2182 0.1488 -0.3981 19584TIP3 H215327 2.371 8.525 2.948 -1.1296 -1.5098 -0.5772 19585TIP3 OH215328 1.488 9.712 13.022 0.1988 -0.4201 0.1078 19585TIP3 H115329 1.537 9.635 13.050 0.1586 -0.4205 0.1772 19585TIP3 H215330 1.454 9.688 12.936 0.2087 -0.4692 0.1175 19586TIP3 OH215331 2.966 4.077 9.613 0.4386 -0.3043 -0.0313 19586TIP3 H115332 2.911 4.110 9.684 1.4911 0.7895 0.3145 19586TIP3 H215333 3.051 4.117 9.628 0.6750 0.0208 -1.9569 19587TIP3 OH215334 0.051 0.069 2.827 -0.3122 0.0249 -0.4781 19587TIP3 H115335 0.142 0.053 2.799 -0.2791 0.7802 -0.8300 19587TIP3 H215336 0.051 0.050 2.921 -0.1105 -1.2753 -0.7283 19588TIP3 OH215337 9.232 10.487 2.784 0.5245 0.1391 0.4201 19588TIP3 H115338 9.307 10.546 2.780 0.9109 -0.3356 0.6058 19588TIP3 H215339 9.246 10.425 2.712 1.6048 -1.4602 1.9256 19589TIP3 OH215340 6.971 1.101 9.633 -0.2967 -0.3332 0.1023 19589TIP3 H115341 6.989 1.017 9.675 -0.2100 0.4033 1.5710 19589TIP3 H215342 7.020 1.097 9.551 -2.0436 -2.5773 -0.9451 19590TIP3 OH215343 10.974 0.159 10.985 -0.3903 -0.0807 -0.2662 19590TIP3 H115344 11.043 0.139 11.049 0.3169 -1.8363 -1.4894 19590TIP3 H215345 10.968 0.254 10.985 1.2164 0.0627 0.7232 19591TIP3 OH215346 7.105 2.031 2.869 0.3964 -0.3147 0.1909 19591TIP3 H115347 7.051 2.096 2.824 0.6660 -0.7382 -0.7668 19591TIP3 H215348 7.079 1.947 2.831 0.0631 -0.7837 1.4003 19592TIP3 OH215349 4.642 9.421 11.176 0.5906 0.2151 0.1854 19592TIP3 H115350 4.597 9.504 11.193 1.3726 0.6869 -0.0078 19592TIP3 H215351 4.649 9.380 11.263 0.6355 0.5835 0.3606 19593TIP3 OH215352 1.137 10.195 12.412 -0.1999 -0.6263 0.1945 19593TIP3 H115353 1.153 10.101 12.404 -1.1187 -0.9267 1.4829 19593TIP3 H215354 1.211 10.236 12.367 -1.0090 -1.9311 -2.5681 19594TIP3 OH215355 4.066 10.967 10.344 -0.2174 0.6541 0.4942 19594TIP3 H115356 4.133 11.025 10.381 -0.1805 0.2060 1.1559 19594TIP3 H215357 4.021 10.932 10.421 0.4600 -1.0177 0.1645 19595TIP3 OH215358 4.843 8.826 0.468 -0.4290 -0.4903 0.0052 19595TIP3 H115359 4.775 8.842 0.534 -0.2218 0.7863 -0.0620 19595TIP3 H215360 4.924 8.853 0.510 -0.3445 0.7201 -0.8902 19596TIP3 OH215361 2.122 2.852 9.956 0.2241 -0.3226 -0.1689 19596TIP3 H115362 2.115 2.947 9.944 -0.0521 -0.2746 0.3493 19596TIP3 H215363 2.079 2.814 9.879 1.4134 -0.0387 -1.0130 19597TIP3 OH215364 3.182 4.879 10.576 0.3001 0.1573 -0.0341 19597TIP3 H115365 3.154 4.832 10.654 -1.7717 -1.1097 -1.4515 19597TIP3 H215366 3.144 4.966 10.585 -0.6217 -0.2419 0.0207 19598TIP3 OH215367 11.636 5.178 8.826 -0.0588 0.2133 -0.3781 19598TIP3 H115368 11.549 5.138 8.837 0.3905 -0.3565 1.4714 19598TIP3 H215369 11.698 5.106 8.839 0.7085 0.7831 -0.8162 19599TIP3 OH215370 3.896 0.731 4.616 0.1468 0.1569 0.3340 19599TIP3 H115371 3.980 0.772 4.636 0.0011 1.2420 -1.1265 19599TIP3 H215372 3.834 0.803 4.613 -0.2723 -0.2358 -1.5080 19600TIP3 OH215373 8.049 7.874 2.887 0.2874 0.3626 -0.8447 19600TIP3 H115374 8.116 7.894 2.953 -0.4967 -1.0481 0.4225 19600TIP3 H215375 8.076 7.925 2.810 1.4057 1.8006 0.4322 19601TIP3 OH215376 11.142 10.974 4.503 0.2038 -0.0627 -0.1012 19601TIP3 H115377 11.187 10.950 4.584 -1.5580 0.5540 1.1178 19601TIP3 H215378 11.080 11.043 4.528 -2.6345 -1.9684 -1.2791 19602TIP3 OH215379 11.180 1.122 10.299 -0.5302 -0.2692 -0.9984 19602TIP3 H115380 11.213 1.211 10.304 -0.9810 -0.0618 -1.5439 19602TIP3 H215381 11.086 1.130 10.318 -0.4665 -0.7031 -0.4907 19603TIP3 OH215382 9.662 8.510 1.775 -0.0325 1.0083 0.3155 19603TIP3 H115383 9.701 8.586 1.820 0.2688 0.8898 0.2622 19603TIP3 H215384 9.684 8.436 1.831 1.1460 0.7287 -0.4712 19604TIP3 OH215385 2.173 2.622 2.419 -0.2110 0.1856 0.2716 19604TIP3 H115386 2.168 2.711 2.456 0.0694 0.6501 -0.7724 19604TIP3 H215387 2.264 2.595 2.436 -0.1979 0.2348 0.2839 19605TIP3 OH215388 1.970 11.747 2.398 -0.7911 0.3940 -0.2406 19605TIP3 H115389 2.040 11.784 2.452 1.0409 -2.0778 -0.7521 19605TIP3 H215390 1.914 11.700 2.461 -0.6608 0.4342 -0.0926 19606TIP3 OH215391 1.121 9.802 9.384 -0.6168 0.3607 0.3417 19606TIP3 H115392 1.211 9.835 9.391 -0.5718 0.0127 1.5777 19606TIP3 H215393 1.098 9.775 9.473 -2.2078 1.1194 0.1971 19607TIP3 OH215394 8.849 6.312 1.358 -0.3031 0.0101 0.0613 19607TIP3 H115395 8.903 6.370 1.304 -2.7327 0.3495 -2.2172 19607TIP3 H215396 8.862 6.344 1.448 1.3565 1.5940 -0.6680 19608TIP3 OH215397 0.224 2.544 12.506 0.2149 -0.3602 0.2231 19608TIP3 H115398 0.293 2.562 12.570 -0.6740 1.9391 0.6336 19608TIP3 H215399 0.246 2.598 12.430 -0.2460 -0.8927 -0.3048 19609TIP3 OH215400 10.007 2.416 10.201 -0.6015 -0.2044 0.3479 19609TIP3 H115401 10.060 2.488 10.235 -2.3142 0.6765 1.2211 19609TIP3 H215402 9.940 2.401 10.267 -3.3521 0.7743 -2.0411 19610TIP3 OH215403 9.017 11.195 3.344 -0.3627 -0.3262 0.1672 19610TIP3 H115404 8.971 11.221 3.265 0.9316 0.1177 -0.4652 19610TIP3 H215405 9.064 11.115 3.320 -1.3254 -1.1807 1.0093 19611TIP3 OH215406 11.129 8.590 4.955 0.0074 -0.0343 -0.1130 19611TIP3 H115407 11.120 8.633 5.040 -2.0910 -0.0853 -0.2463 19611TIP3 H215408 11.087 8.504 4.967 -0.1185 -0.1263 -1.1165 19612TIP3 OH215409 6.285 1.326 10.458 0.3118 0.9390 -0.5291 19612TIP3 H115410 6.264 1.237 10.431 -0.2600 0.5852 1.0008 19612TIP3 H215411 6.201 1.373 10.451 0.3640 1.0718 -0.2603 19613TIP3 OH215412 10.246 2.251 1.466 -0.3758 0.4156 0.3527 19613TIP3 H115413 10.337 2.245 1.497 -0.4205 1.8208 0.8333 19613TIP3 H215414 10.194 2.229 1.544 -0.4702 -0.7006 -0.0037 19614TIP3 OH215415 3.755 6.588 9.199 -0.2442 0.4106 -0.1135 19614TIP3 H115416 3.692 6.516 9.196 -1.2600 1.2512 0.3120 19614TIP3 H215417 3.751 6.619 9.289 2.1163 -0.6306 0.4224 19615TIP3 OH215418 9.481 6.937 3.920 0.4823 -0.5471 -0.6357 19615TIP3 H115419 9.468 6.973 3.833 -1.5063 1.6255 0.4584 19615TIP3 H215420 9.576 6.942 3.934 0.6390 0.8608 -1.9559 19616TIP3 OH215421 2.195 6.024 10.281 -0.1109 0.1274 -0.1400 19616TIP3 H115422 2.104 6.007 10.257 -0.0351 0.2819 -0.5500 19616TIP3 H215423 2.192 6.045 10.374 -0.2967 -1.4135 0.2221 19617TIP3 OH215424 10.272 5.014 2.885 0.6232 0.2851 0.4912 19617TIP3 H115425 10.263 4.966 2.968 -0.5106 -2.0932 -0.8791 19617TIP3 H215426 10.363 5.002 2.860 0.5872 -0.3605 0.6471 19618TIP3 OH215427 2.722 5.046 9.950 -0.0245 -0.5194 0.0576 19618TIP3 H115428 2.787 5.069 9.884 -1.1946 2.3246 -0.2478 19618TIP3 H215429 2.640 5.084 9.918 -0.4568 2.0356 3.5394 19619TIP3 OH215430 10.129 9.732 3.416 0.5990 0.1020 -0.2328 19619TIP3 H115431 10.138 9.646 3.458 -1.1988 -0.1883 -0.3615 19619TIP3 H215432 10.162 9.719 3.327 -1.3504 -0.9813 -0.8341 19620TIP3 OH215433 10.520 6.382 4.466 0.2685 0.4831 0.4901 19620TIP3 H115434 10.573 6.389 4.387 -0.8301 -0.1247 -0.3356 19620TIP3 H215435 10.540 6.295 4.501 0.0007 0.3505 0.3147 19621TIP3 OH215436 6.551 6.672 11.276 0.0057 0.1581 0.4943 19621TIP3 H115437 6.512 6.701 11.194 -0.4469 -0.5196 0.4588 19621TIP3 H215438 6.642 6.651 11.253 0.5313 2.0790 0.6518 19622TIP3 OH215439 8.397 2.682 8.849 0.5479 -0.0638 -0.3661 19622TIP3 H115440 8.448 2.654 8.924 1.3385 -0.3490 -0.9946 19622TIP3 H215441 8.401 2.609 8.788 0.1920 0.2890 -0.8230 19623TIP3 OH215442 11.307 2.504 1.703 0.1920 -0.3962 -0.0300 19623TIP3 H115443 11.311 2.408 1.700 -1.1443 -0.4571 -0.5179 19623TIP3 H215444 11.214 2.524 1.702 0.4258 0.8984 1.0857 19624TIP3 OH215445 8.487 5.656 1.364 0.4165 0.4606 -0.1204 19624TIP3 H115446 8.448 5.658 1.451 -1.4857 -1.8433 -0.7887 19624TIP3 H215447 8.416 5.625 1.307 1.5791 1.9174 -2.5117 19625TIP3 OH215448 7.632 10.947 3.922 -0.0243 0.7454 0.7267 19625TIP3 H115449 7.591 10.899 3.995 -0.1809 -0.4412 -0.1114 19625TIP3 H215450 7.561 10.996 3.882 -0.5731 -0.8663 -0.3760 19626TIP3 OH215451 1.335 3.135 7.948 -0.5959 0.8164 0.0550 19626TIP3 H115452 1.368 3.098 8.029 1.2259 3.1494 0.4873 19626TIP3 H215453 1.412 3.140 7.891 -1.1562 2.0742 -0.6411 19627TIP3 OH215454 9.811 1.631 0.811 0.0010 0.2063 -0.3879 19627TIP3 H115455 9.794 1.674 0.728 1.3204 -0.8783 -1.2568 19627TIP3 H215456 9.884 1.680 0.849 -1.0139 1.1002 0.4644 19628TIP3 OH215457 11.545 7.188 0.840 -0.2141 0.0766 -0.0188 19628TIP3 H115458 11.463 7.165 0.885 -0.4202 -1.4310 -1.0503 19628TIP3 H215459 11.613 7.180 0.907 -0.8069 0.4693 0.6374 19629TIP3 OH215460 3.967 1.363 1.647 -0.6269 0.7981 -0.0124 19629TIP3 H115461 3.964 1.442 1.593 1.4078 0.9548 0.0376 19629TIP3 H215462 4.049 1.370 1.695 -1.7718 0.0346 2.1837 19630TIP3 OH215463 1.285 4.539 11.691 0.4118 0.0687 -0.2138 19630TIP3 H115464 1.276 4.538 11.596 -2.1496 0.8440 -0.0435 19630TIP3 H215465 1.198 4.560 11.724 1.4458 0.8878 2.2896 19631TIP3 OH215466 5.344 7.653 1.705 0.2065 -0.7365 0.0422 19631TIP3 H115467 5.395 7.721 1.661 1.3933 -1.4759 0.2213 19631TIP3 H215468 5.313 7.597 1.634 -0.6802 -0.0960 -0.0963 19632TIP3 OH215469 0.379 2.714 0.194 0.1137 0.1200 -0.0474 19632TIP3 H115470 0.296 2.702 0.240 -0.0762 0.6565 -0.2464 19632TIP3 H215471 0.426 2.632 0.209 -0.2756 -0.0253 0.4227 19633TIP3 OH215472 4.150 8.516 11.579 0.0477 -0.3954 -0.1917 19633TIP3 H115473 4.237 8.550 11.600 -0.5523 -0.0371 1.9643 19633TIP3 H215474 4.160 8.421 11.580 0.9270 -0.3776 -2.5144 19634TIP3 OH215475 1.859 0.213 3.278 0.5592 0.4122 -0.2718 19634TIP3 H115476 1.830 0.162 3.202 0.6432 0.6880 -0.4926 19634TIP3 H215477 1.901 0.291 3.240 -0.7372 1.2967 0.0671 19635TIP3 OH215478 9.086 10.045 2.685 0.3366 -0.6942 0.2271 19635TIP3 H115479 9.113 10.132 2.656 -1.1890 -0.8197 -1.7957 19635TIP3 H215480 9.125 9.985 2.621 0.2387 -1.3868 0.8021 19636TIP3 OH215481 9.982 10.608 4.547 0.1846 -0.3366 0.2295 19636TIP3 H115482 9.980 10.521 4.588 -4.9339 -0.0722 1.2215 19636TIP3 H215483 9.974 10.669 4.620 -0.9876 0.6280 -0.6592 19637TIP3 OH215484 8.178 1.397 10.245 0.3673 0.7333 0.4243 19637TIP3 H115485 8.159 1.383 10.338 -0.5337 -0.5963 0.0732 19637TIP3 H215486 8.266 1.435 10.244 -0.0897 1.8997 1.8679 19638TIP3 OH215487 11.036 2.893 0.777 0.2973 0.2556 -0.1012 19638TIP3 H115488 10.964 2.843 0.814 0.6142 0.2056 0.4545 19638TIP3 H215489 11.115 2.857 0.818 0.7379 -0.3403 -1.4064 19639TIP3 OH215490 9.687 1.058 10.716 -0.0997 0.0001 -0.5496 19639TIP3 H115491 9.628 1.114 10.765 -1.4386 -1.7581 -0.0758 19639TIP3 H215492 9.774 1.080 10.749 -0.6101 1.5824 -0.2012 19640TIP3 OH215493 1.167 10.764 1.629 0.7634 0.0314 -0.0724 19640TIP3 H115494 1.140 10.697 1.693 -1.1837 1.9482 1.2817 19640TIP3 H215495 1.157 10.722 1.544 -1.5516 -1.1066 0.6677 19641TIP3 OH215496 0.600 7.477 9.852 -0.2058 0.0613 0.2615 19641TIP3 H115497 0.600 7.566 9.886 3.7247 0.8352 -1.2381 19641TIP3 H215498 0.588 7.487 9.757 0.8832 -0.8754 -0.0020 19642TIP3 OH215499 5.609 7.236 1.131 0.3988 -0.3530 -0.0060 19642TIP3 H115500 5.561 7.277 1.058 -0.9277 0.1851 1.1292 19642TIP3 H215501 5.680 7.188 1.088 -0.7736 -0.6668 -1.7143 19643TIP3 OH215502 2.781 4.948 4.383 -0.1877 -0.3524 -0.4326 19643TIP3 H115503 2.793 4.856 4.406 1.6995 0.0701 0.4526 19643TIP3 H215504 2.865 4.990 4.404 -1.6082 1.9600 1.0875 19644TIP3 OH215505 2.971 6.716 0.581 -0.5733 -0.5809 0.2056 19644TIP3 H115506 3.037 6.772 0.623 -0.5923 -1.5549 1.6265 19644TIP3 H215507 2.985 6.728 0.487 0.1012 0.9849 0.4832 19645TIP3 OH215508 6.968 5.797 3.636 -0.6462 -0.3797 0.1580 19645TIP3 H115509 6.983 5.880 3.679 1.2125 -0.0456 -1.0339 19645TIP3 H215510 6.981 5.731 3.705 0.2663 0.2113 0.5585 19646TIP3 OH215511 9.789 5.584 1.927 0.3717 0.6613 -0.2609 19646TIP3 H115512 9.868 5.628 1.893 0.3640 0.1847 -0.9145 19646TIP3 H215513 9.811 5.565 2.018 0.6418 1.3898 -0.1585 19647TIP3 OH215514 3.440 10.697 8.906 -0.2268 -0.0591 0.4320 19647TIP3 H115515 3.485 10.621 8.941 2.3688 0.3756 -1.6626 19647TIP3 H215516 3.480 10.772 8.952 -0.2570 0.2282 -0.0033 19648TIP3 OH215517 7.661 7.113 0.562 0.1976 -0.0860 -0.0449 19648TIP3 H115518 7.597 7.172 0.601 0.9492 0.3758 0.5129 19648TIP3 H215519 7.624 7.025 0.574 -0.2538 0.1645 0.4081 19649TIP3 OH215520 6.880 7.954 3.914 0.1496 0.3910 0.1984 19649TIP3 H115521 6.859 8.029 3.859 1.4069 0.9807 0.4750 19649TIP3 H215522 6.957 7.915 3.873 -1.0322 -1.3281 -0.4648 19650TIP3 OH215523 5.008 9.948 2.379 -0.0790 -0.4170 -0.2485 19650TIP3 H115524 5.096 9.982 2.397 -0.3568 0.8092 -1.0876 19650TIP3 H215525 4.950 10.024 2.390 -1.0553 -1.2335 0.3913 19651TIP3 OH215526 10.257 2.181 11.600 0.0378 -0.0571 -0.0256 19651TIP3 H115527 10.310 2.239 11.546 -0.1945 -0.5471 -0.7851 19651TIP3 H215528 10.319 2.139 11.659 0.2737 0.5877 0.1945 19652TIP3 OH215529 3.467 7.644 10.416 0.8310 0.3991 -0.1334 19652TIP3 H115530 3.413 7.695 10.476 0.6973 0.5686 -0.3992 19652TIP3 H215531 3.410 7.625 10.341 1.0385 0.3023 -0.2698 19653TIP3 OH215532 8.622 11.087 3.258 -0.2918 0.1989 -0.0058 19653TIP3 H115533 8.633 11.123 3.171 -1.4534 0.2003 -0.1672 19653TIP3 H215534 8.563 11.148 3.303 1.1134 0.7615 1.1426 19654TIP3 OH215535 8.179 1.649 0.559 1.0822 0.7883 -0.5090 19654TIP3 H115536 8.088 1.669 0.579 1.0838 0.1814 0.1566 19654TIP3 H215537 8.222 1.734 0.552 0.9865 1.0728 1.7040 19655TIP3 OH215538 6.617 2.647 9.517 0.3595 -0.3199 -0.5602 19655TIP3 H115539 6.643 2.623 9.428 -0.4504 -0.0682 -0.8685 19655TIP3 H215540 6.622 2.743 9.518 1.8688 -0.3733 0.1406 19656TIP3 OH215541 4.034 2.133 0.500 -0.2104 0.5620 -0.4942 19656TIP3 H115542 4.060 2.161 0.412 -2.3389 1.8197 -0.7954 19656TIP3 H215543 4.049 2.209 0.556 2.3872 -0.6279 0.6095 19657TIP3 OH215544 8.754 4.152 0.791 0.1162 -0.0076 0.0235 19657TIP3 H115545 8.814 4.210 0.744 0.4645 -0.8077 -0.5597 19657TIP3 H215546 8.809 4.110 0.857 -0.1156 0.2584 0.3897 19658TIP3 OH215547 11.202 11.278 0.782 0.8350 -0.2237 -0.4415 19658TIP3 H115548 11.171 11.352 0.833 0.7878 0.8703 -2.0047 19658TIP3 H215549 11.284 11.252 0.824 0.8754 0.7505 0.0873 19659TIP3 OH215550 7.102 4.814 9.139 -0.8248 -0.2074 -0.1462 19659TIP3 H115551 7.073 4.892 9.093 1.3563 -0.3521 -1.9431 19659TIP3 H215552 7.172 4.845 9.197 0.4642 -0.8561 -1.3030 19660TIP3 OH215553 2.692 5.085 1.552 -0.2125 0.1097 0.4678 19660TIP3 H115554 2.599 5.102 1.536 0.0817 0.8495 -0.6448 19660TIP3 H215555 2.710 5.006 1.502 0.3365 1.5120 -1.7213 19661TIP3 OH215556 5.867 8.135 3.841 -0.8480 0.3232 -0.4017 19661TIP3 H115557 5.775 8.160 3.842 -0.2648 2.8634 -2.0430 19661TIP3 H215558 5.874 8.069 3.772 -1.8950 -2.5451 1.9960 19662TIP3 OH215559 6.769 4.462 12.020 -0.0478 0.0312 -0.0282 19662TIP3 H115560 6.805 4.374 12.007 -0.3296 -0.1962 0.6779 19662TIP3 H215561 6.831 4.504 12.080 -0.0132 0.2528 -0.2174 19663TIP3 OH215562 3.627 9.060 8.545 -0.5007 -0.3956 0.0015 19663TIP3 H115563 3.637 9.115 8.467 -0.6496 -0.1405 0.1622 19663TIP3 H215564 3.716 9.036 8.570 -0.2769 1.4900 1.1660 19664TIP3 OH215565 9.072 11.713 0.558 -0.1773 -0.0297 0.4024 19664TIP3 H115566 9.119 11.746 0.481 0.8567 0.2195 1.1082 19664TIP3 H215567 9.087 11.780 0.625 -0.1177 -0.7649 1.1400 19665TIP3 OH215568 10.757 4.006 0.009 0.3523 0.0482 0.3162 19665TIP3 H115569 10.733 3.914 -0.002 -0.2618 0.2318 0.0704 19665TIP3 H215570 10.852 4.006 0.010 0.3568 -0.6234 0.6014 19666TIP3 OH215571 8.214 3.484 2.357 0.1928 -0.6247 0.4659 19666TIP3 H115572 8.234 3.417 2.422 -0.9774 -1.0349 0.4231 19666TIP3 H215573 8.122 3.470 2.335 -0.0304 0.8760 0.3151 19667TIP3 OH215574 6.839 0.684 1.811 -0.0602 0.0968 0.2336 19667TIP3 H115575 6.874 0.596 1.798 1.3859 0.7671 -0.7814 19667TIP3 H215576 6.765 0.690 1.752 0.0663 -0.3191 0.0298 19668TIP3 OH215577 2.311 10.137 2.873 0.3114 0.5030 -0.4357 19668TIP3 H115578 2.266 10.204 2.925 -0.5353 0.8183 -1.5501 19668TIP3 H215579 2.403 10.147 2.898 -0.2789 -1.0979 2.9529 19669TIP3 OH215580 9.697 4.203 11.791 -0.5107 0.0781 0.5664 19669TIP3 H115581 9.681 4.202 11.697 -0.4919 -1.4991 0.5444 19669TIP3 H215582 9.610 4.189 11.830 -0.5675 1.0341 0.8113 19670TIP3 OH215583 5.152 5.693 10.130 0.3405 0.0057 -0.1473 19670TIP3 H115584 5.189 5.748 10.200 -1.4942 0.7398 0.3170 19670TIP3 H215585 5.227 5.648 10.092 1.6946 1.4419 0.6991 19671TIP3 OH215586 4.368 11.708 3.984 -0.1918 0.7156 0.0613 19671TIP3 H115587 4.385 11.716 3.890 0.5461 0.1455 0.1361 19671TIP3 H215588 4.446 11.664 4.019 -1.7822 -2.0130 0.4548 19672TIP3 OH215589 2.743 2.672 3.329 0.3162 0.7760 0.0106 19672TIP3 H115590 2.705 2.749 3.286 0.6864 2.2215 2.1618 19672TIP3 H215591 2.837 2.681 3.314 0.2394 -0.4700 -1.5518 19673TIP3 OH215592 5.918 3.980 9.749 -0.9624 -0.4065 0.4052 19673TIP3 H115593 5.858 4.029 9.806 1.0362 -0.0659 2.3367 19673TIP3 H215594 5.975 4.047 9.712 -0.2625 -0.9479 0.4881 19674TIP3 OH215595 10.110 5.691 12.344 0.3966 0.2380 0.5589 19674TIP3 H115596 10.170 5.643 12.287 -1.5372 -0.8864 -0.6738 19674TIP3 H215597 10.036 5.631 12.357 -0.4377 1.5039 2.0774 19675TIP3 OH215598 5.612 2.936 1.375 -0.0011 -0.5621 0.6908 19675TIP3 H115599 5.548 2.873 1.408 -0.1672 -1.0891 -0.5818 19675TIP3 H215600 5.595 3.016 1.426 0.0272 -1.4327 2.1203 19676TIP3 OH215601 1.416 4.643 3.080 0.0797 0.2612 0.0695 19676TIP3 H115602 1.509 4.627 3.099 -0.1979 -0.5552 0.7757 19676TIP3 H215603 1.413 4.736 3.056 0.7674 0.8975 2.1688 19677TIP3 OH215604 10.774 1.378 11.353 0.0627 0.2146 0.0001 19677TIP3 H115605 10.719 1.338 11.421 -0.7479 -2.7016 -2.1581 19677TIP3 H215606 10.738 1.465 11.342 -1.1051 0.0318 1.8394 19678TIP3 OH215607 3.802 3.678 2.458 0.1288 -0.2947 -0.6946 19678TIP3 H115608 3.712 3.703 2.479 0.8885 1.0386 1.4846 19678TIP3 H215609 3.830 3.624 2.532 1.7138 1.0485 -0.2382 19679TIP3 OH215610 0.459 6.746 1.647 -0.2817 -0.0075 -0.0333 19679TIP3 H115611 0.504 6.669 1.614 -1.4102 -0.7050 0.0079 19679TIP3 H215612 0.465 6.738 1.742 1.9010 1.3670 0.0202 19680TIP3 OH215613 3.313 6.078 9.165 0.3879 -0.4611 0.1930 19680TIP3 H115614 3.246 6.010 9.162 0.8851 -1.0983 2.0256 19680TIP3 H215615 3.396 6.029 9.168 0.7753 0.2180 0.9282 19681TIP3 OH215616 7.198 3.556 0.720 0.1782 -0.1382 0.3412 19681TIP3 H115617 7.237 3.506 0.649 -0.5904 -1.4673 0.7931 19681TIP3 H215618 7.255 3.539 0.796 -1.0647 -1.9459 0.9595 19682TIP3 OH215619 9.284 10.790 1.153 -0.4356 0.0514 -0.0809 19682TIP3 H115620 9.249 10.710 1.192 -0.3020 0.2367 0.4271 19682TIP3 H215621 9.378 10.788 1.175 -0.1372 -0.3835 -1.3276 19683TIP3 OH215622 11.626 4.741 10.406 0.2058 -0.3008 -0.1915 19683TIP3 H115623 11.665 4.766 10.490 1.4382 -1.5459 -0.3574 19683TIP3 H215624 11.581 4.820 10.376 3.2377 1.5422 -0.3443 19684TIP3 OH215625 9.910 6.903 9.970 0.0067 0.1379 -0.3337 19684TIP3 H115626 9.873 6.963 9.905 2.2915 0.9958 -0.9433 19684TIP3 H215627 9.969 6.958 10.022 2.2557 -1.5509 -0.9697 19685TIP3 OH215628 8.046 6.841 0.592 0.0673 -0.4508 -0.1996 19685TIP3 H115629 8.063 6.874 0.504 2.4349 -0.2554 0.2654 19685TIP3 H215630 8.079 6.909 0.650 2.2983 -2.2655 0.7901 19686TIP3 OH215631 4.621 7.202 1.054 0.3929 0.1713 0.3737 19686TIP3 H115632 4.540 7.221 1.006 -0.0630 0.6322 1.3032 19686TIP3 H215633 4.595 7.136 1.118 1.1251 -0.8626 -0.3587 19687TIP3 OH215634 4.809 10.555 2.182 -0.5728 0.1085 0.0197 19687TIP3 H115635 4.765 10.550 2.266 0.7893 0.9366 0.8216 19687TIP3 H215636 4.779 10.638 2.144 -1.5610 -0.4972 -0.5443 19688TIP3 OH215637 5.510 10.953 8.986 -0.3359 0.7790 -0.3573 19688TIP3 H115638 5.571 10.999 9.043 -1.1484 -0.5454 1.7169 19688TIP3 H215639 5.566 10.904 8.925 0.5546 2.2336 -0.7674 19689TIP3 OH215640 9.078 4.342 0.278 0.3590 0.1950 -0.5107 19689TIP3 H115641 9.065 4.421 0.226 -0.3550 -0.3774 -1.2406 19689TIP3 H215642 9.171 4.343 0.301 0.3562 1.2506 -0.4771 19690TIP3 OH215643 1.985 5.623 0.422 -0.3724 -0.4089 0.6145 19690TIP3 H115644 1.953 5.539 0.389 -0.9773 -0.5353 1.4716 19690TIP3 H215645 2.059 5.600 0.478 -0.7073 -0.3984 1.0639 19691TIP3 OH215646 6.754 7.248 12.693 0.2878 0.0134 0.3716 19691TIP3 H115647 6.734 7.293 12.775 -0.2768 -0.6501 0.6041 19691TIP3 H215648 6.849 7.232 12.697 0.2831 0.0964 0.8385 19692TIP3 OH215649 2.696 9.085 11.346 0.2119 -0.3735 -0.1306 19692TIP3 H115650 2.747 9.072 11.266 0.3705 -0.5907 0.0040 19692TIP3 H215651 2.640 9.007 11.351 -0.7668 0.2649 -0.7377 19693TIP3 OH215652 8.483 3.052 2.924 0.1526 -0.4471 0.1713 19693TIP3 H115653 8.460 2.963 2.949 -0.9699 0.0781 1.1013 19693TIP3 H215654 8.405 3.085 2.879 0.5508 0.0858 -0.1493 19694TIP3 OH215655 0.315 2.182 1.050 0.0068 0.4598 0.0767 19694TIP3 H115656 0.238 2.198 0.996 -0.5322 0.6016 0.8590 19694TIP3 H215657 0.281 2.180 1.140 0.8592 0.1497 0.4061 19695TIP3 OH215658 6.562 2.861 11.076 0.9014 -0.4971 0.3702 19695TIP3 H115659 6.608 2.899 11.151 0.0906 0.6445 0.3262 19695TIP3 H215660 6.483 2.822 11.113 -0.1413 1.1582 0.0330 19696TIP3 OH215661 7.979 3.129 0.261 -0.3751 -0.2067 0.0108 19696TIP3 H115662 8.018 3.056 0.309 -1.1308 0.4382 1.6781 19696TIP3 H215663 8.053 3.186 0.241 -0.0803 -0.3087 0.7503 19697TIP3 OH215664 3.151 6.338 0.734 0.0618 -0.3773 0.0960 19697TIP3 H115665 3.171 6.253 0.694 -4.3018 -2.4508 1.6452 19697TIP3 H215666 3.197 6.336 0.819 1.1742 -0.4622 -0.4903 19698TIP3 OH215667 5.578 10.994 9.326 -0.3877 -0.4103 0.4755 19698TIP3 H115668 5.572 11.007 9.420 -1.7819 -0.1675 0.3780 19698TIP3 H215669 5.614 10.906 9.316 -1.1164 -0.8183 1.2603 19699TIP3 OH215670 6.147 11.320 11.573 0.1664 0.2819 -0.4048 19699TIP3 H115671 6.055 11.303 11.556 0.0971 0.1290 0.0938 19699TIP3 H215672 6.180 11.361 11.493 0.3344 -2.1694 -1.6878 19700TIP3 OH215673 9.683 8.449 9.987 -0.4717 0.1313 -0.1171 19700TIP3 H115674 9.660 8.474 9.897 -1.6615 0.6169 0.3024 19700TIP3 H215675 9.602 8.412 10.022 -0.2196 0.6180 0.9900 19701TIP3 OH215676 10.169 6.935 3.980 -0.4625 -0.0601 -0.2523 19701TIP3 H115677 10.140 6.844 3.988 -3.0253 0.6721 -0.3835 19701TIP3 H215678 10.176 6.949 3.885 -1.5204 0.2707 -0.2911 19702TIP3 OH215679 6.112 7.580 9.626 0.4145 -0.8997 0.7335 19702TIP3 H115680 6.145 7.510 9.682 3.8300 -2.1029 -2.3591 19702TIP3 H215681 6.166 7.656 9.647 0.4665 -0.8291 0.3662 19703TIP3 OH215682 0.916 7.746 2.505 0.6008 -0.2354 0.2661 19703TIP3 H115683 0.889 7.803 2.577 0.6737 0.0091 0.0988 19703TIP3 H215684 0.898 7.658 2.538 -1.0880 -0.0675 -0.0928 19704TIP3 OH215685 5.972 9.726 3.132 -0.0113 -0.4131 -0.2094 19704TIP3 H115686 5.998 9.758 3.046 1.7667 -2.0631 -0.3284 19704TIP3 H215687 5.926 9.644 3.115 0.7414 -0.9823 0.4144 19705TIP3 OH215688 10.742 1.635 0.164 -0.4422 0.2189 -0.4376 19705TIP3 H115689 10.801 1.686 0.221 -0.2275 0.6681 -1.0499 19705TIP3 H215690 10.749 1.545 0.196 1.2404 0.1099 -1.0283 19706TIP3 OH215691 2.504 10.651 12.648 0.3799 0.1262 0.0595 19706TIP3 H115692 2.562 10.702 12.592 -0.0374 0.4158 -0.1185 19706TIP3 H215693 2.560 10.618 12.718 1.2599 -1.5381 -1.3466 19707TIP3 OH215694 6.659 0.923 2.652 0.6083 0.5005 -0.5139 19707TIP3 H115695 6.728 0.880 2.600 1.3601 2.3659 -1.1375 19707TIP3 H215696 6.701 1.002 2.687 -0.5618 0.4608 1.0785 19708TIP3 OH215697 11.799 4.279 8.671 -0.5060 -0.3340 -0.5771 19708TIP3 H115698 11.810 4.263 8.577 -0.4714 1.5051 -0.9383 19708TIP3 H215699 11.889 4.294 8.703 -0.6368 0.5814 -0.5983 19709TIP3 OH215700 1.756 11.060 9.500 0.2279 0.0801 0.4904 19709TIP3 H115701 1.833 11.046 9.554 0.6843 -3.7072 -0.8755 19709TIP3 H215702 1.791 11.083 9.413 -0.1116 -1.6888 -0.1457 19710TIP3 OH215703 0.957 7.018 0.289 -0.1591 0.3316 -0.4443 19710TIP3 H115704 0.863 7.020 0.309 0.3193 -2.6014 3.0235 19710TIP3 H215705 0.975 7.105 0.251 -3.7184 2.1731 1.5481 19711TIP3 OH215706 9.150 3.624 12.112 0.3986 -0.0634 0.0009 19711TIP3 H115707 9.091 3.639 12.038 -1.2946 0.4975 1.4039 19711TIP3 H215708 9.229 3.675 12.090 -0.8557 1.7711 -0.5207 19712TIP3 OH215709 1.548 6.121 9.969 0.0226 0.7570 -0.2327 19712TIP3 H115710 1.589 6.187 10.025 0.9641 0.7718 -0.9095 19712TIP3 H215711 1.552 6.040 10.019 4.6712 -0.2446 -1.6828 19713TIP3 OH215712 9.603 7.294 10.013 0.4118 0.8060 0.6537 19713TIP3 H115713 9.555 7.283 10.095 0.6141 -0.3827 0.6305 19713TIP3 H215714 9.675 7.354 10.035 0.5440 0.3923 1.3897 19714TIP3 OH215715 2.429 4.467 1.953 0.4331 0.2647 -0.1791 19714TIP3 H115716 2.393 4.460 2.041 0.4084 -0.2795 -0.2281 19714TIP3 H215717 2.371 4.529 1.908 -0.6584 -0.8462 -0.3609 19715TIP3 OH215718 6.305 6.842 9.832 -0.4800 0.2002 0.0997 19715TIP3 H115719 6.394 6.854 9.864 -0.8787 3.1053 0.3983 19715TIP3 H215720 6.314 6.783 9.757 1.7385 0.7116 -0.0975 19716TIP3 OH215721 10.331 1.849 9.980 0.1059 -0.0713 0.5786 19716TIP3 H115722 10.314 1.760 10.010 1.3698 0.4836 3.2518 19716TIP3 H215723 10.278 1.858 9.901 0.2183 -3.2839 -0.0047 19717TIP3 OH215724 7.897 8.048 4.729 -0.2401 -0.7612 0.0007 19717TIP3 H115725 7.851 8.077 4.808 4.5838 1.8210 2.3323 19717TIP3 H215726 7.866 8.106 4.660 -2.0601 -0.7147 0.8053 19718TIP3 OH215727 1.652 10.051 10.253 0.2260 -0.4129 0.5083 19718TIP3 H115728 1.707 9.999 10.312 0.6155 0.9988 1.4255 19718TIP3 H215729 1.562 10.030 10.278 0.3847 -0.3120 1.1586 19719TIP3 OH215730 3.574 5.361 1.565 -0.0368 0.3928 0.0906 19719TIP3 H115731 3.577 5.456 1.573 1.8492 0.3981 -0.3990 19719TIP3 H215732 3.589 5.343 1.473 0.8464 -0.4193 0.3817 19720TIP3 OH215733 4.212 8.671 3.038 0.2628 -0.8236 -0.7996 19720TIP3 H115734 4.153 8.737 3.074 1.2552 -0.3099 -0.0735 19720TIP3 H215735 4.170 8.643 2.956 -1.7222 -1.5662 0.4018 19721TIP3 OH215736 11.343 5.226 9.115 0.5527 0.5818 0.2795 19721TIP3 H115737 11.248 5.231 9.099 0.4845 -1.8577 -0.3997 19721TIP3 H215738 11.376 5.311 9.085 -1.2588 0.9788 -0.7819 19722TIP3 OH215739 3.055 2.275 9.673 -0.0370 -0.6549 -0.1055 19722TIP3 H115740 3.001 2.197 9.657 -0.4747 -0.6975 1.3946 19722TIP3 H215741 3.080 2.305 9.586 -1.0198 -1.6630 -0.7700 19723TIP3 OH215742 10.702 8.899 8.458 -0.1164 -0.3044 -0.0750 19723TIP3 H115743 10.704 8.869 8.549 -1.3267 -0.1876 0.0030 19723TIP3 H215744 10.693 8.818 8.406 0.0023 -0.3263 -0.0618 19724TIP3 OH215745 9.291 1.031 1.059 0.4492 -0.3611 0.0678 19724TIP3 H115746 9.369 1.075 1.026 0.9759 -1.2953 0.0501 19724TIP3 H215747 9.222 1.056 0.997 0.9885 -0.4742 -0.5892 19725TIP3 OH215748 8.116 8.362 11.218 0.1413 -0.1369 0.2946 19725TIP3 H115749 8.064 8.295 11.173 0.6454 -1.6594 1.8476 19725TIP3 H215750 8.059 8.391 11.290 0.3630 0.2778 0.3030 19726TIP3 OH215751 2.262 6.880 2.350 -0.0215 -0.2341 0.5730 19726TIP3 H115752 2.197 6.889 2.281 0.9197 1.6374 -0.1504 19726TIP3 H215753 2.252 6.960 2.402 1.1808 -0.2795 0.9058 19727TIP3 OH215754 9.967 4.977 9.665 -0.0241 -0.0177 -0.1779 19727TIP3 H115755 9.959 4.965 9.760 -0.3778 2.2407 0.1272 19727TIP3 H215756 9.879 5.001 9.636 0.6185 2.1196 -0.5671 19728TIP3 OH215757 0.061 7.794 9.898 0.2923 0.1352 0.3965 19728TIP3 H115758 0.019 7.853 9.961 -0.2608 1.8690 -1.5141 19728TIP3 H215759 -0.001 7.721 9.889 -0.5532 0.8415 0.3834 19729TIP3 OH215760 3.292 7.776 9.425 -0.9351 -0.1693 0.3685 19729TIP3 H115761 3.228 7.839 9.392 -0.9019 -1.0462 -1.4778 19729TIP3 H215762 3.359 7.772 9.358 -0.4087 -1.4084 0.9351 19730TIP3 OH215763 2.028 3.064 12.936 -0.1724 0.1406 -0.4286 19730TIP3 H115764 2.084 3.049 12.860 3.1632 2.0572 1.3930 19730TIP3 H215765 2.019 3.159 12.940 -0.4626 0.0739 1.3845 19731TIP3 OH215766 3.667 5.524 4.230 -1.0950 -0.0275 -0.2135 19731TIP3 H115767 3.722 5.498 4.304 -3.7729 -1.1202 1.5410 19731TIP3 H215768 3.605 5.452 4.220 -1.4708 0.5787 -2.8977 19732TIP3 OH215769 8.112 8.580 4.950 -0.8552 0.0168 -0.1348 19732TIP3 H115770 8.171 8.634 4.898 -0.6805 -0.3897 -0.3694 19732TIP3 H215771 8.096 8.630 5.030 -0.5185 0.3076 -0.2509 19733TIP3 OH215772 11.699 3.564 10.048 0.1850 0.1418 0.5806 19733TIP3 H115773 11.653 3.555 10.132 -0.7379 -0.2024 0.0490 19733TIP3 H215774 11.772 3.502 10.055 -1.1702 -1.5747 0.3062 19734TIP3 OH215775 7.218 6.379 3.948 0.2377 -0.5428 -0.1550 19734TIP3 H115776 7.168 6.404 3.870 1.5556 1.1594 -0.5178 19734TIP3 H215777 7.179 6.430 4.019 -0.0409 -1.0004 0.0226 19735TIP3 OH215778 7.078 9.921 10.598 0.3813 -0.2170 0.3132 19735TIP3 H115779 7.162 9.882 10.574 0.0672 -1.1654 0.7192 19735TIP3 H215780 7.053 9.972 10.521 1.8367 0.9865 0.5957 19736TIP3 OH215781 4.550 3.225 1.566 0.3169 -0.0457 0.0919 19736TIP3 H115782 4.527 3.145 1.613 -0.0917 0.8055 1.4016 19736TIP3 H215783 4.467 3.273 1.558 0.8731 1.1739 1.1781 19737TIP3 OH215784 7.760 10.646 9.745 -0.2093 -0.1452 -0.4932 19737TIP3 H115785 7.846 10.655 9.787 -1.2165 0.7088 1.5754 19737TIP3 H215786 7.717 10.730 9.762 -1.1378 -0.2239 -2.2751 19738TIP3 OH215787 0.532 9.480 11.412 -0.3264 -0.3899 0.0138 19738TIP3 H115788 0.618 9.438 11.412 -0.3331 -0.4054 -0.1627 19738TIP3 H215789 0.470 9.407 11.407 -0.3331 -0.3537 -0.4929 19739TIP3 OH215790 7.119 6.168 9.951 -0.4583 0.0140 0.6708 19739TIP3 H115791 7.106 6.075 9.931 1.3666 -0.1660 0.2074 19739TIP3 H215792 7.138 6.170 10.044 -1.7841 0.0829 0.9566 19740TIP3 OH215793 1.002 2.768 0.444 -0.3864 0.6220 -0.1735 19740TIP3 H115794 1.041 2.698 0.393 -0.9044 -0.0010 0.2630 19740TIP3 H215795 1.072 2.832 0.456 -0.2870 0.8183 -1.7099 19741TIP3 OH215796 6.004 5.097 9.140 -0.1531 -0.6657 0.0860 19741TIP3 H115797 5.954 5.041 9.200 -0.5142 0.6209 1.0329 19741TIP3 H215798 5.941 5.122 9.073 -0.2974 -0.5126 0.2755 19742TIP3 OH215799 8.955 3.325 8.645 0.3349 -0.0480 -0.5487 19742TIP3 H115800 8.948 3.278 8.562 2.9588 0.4370 -1.1323 19742TIP3 H215801 8.962 3.256 8.711 0.7620 -0.4778 -1.0281 19743TIP3 OH215802 7.645 7.110 11.047 0.2614 -0.4112 0.4252 19743TIP3 H115803 7.591 7.031 11.047 -0.4629 0.0649 0.0737 19743TIP3 H215804 7.655 7.131 10.954 0.3168 -0.0089 0.5215 19744TIP3 OH215805 7.199 7.658 0.657 -0.4273 0.1891 -0.1899 19744TIP3 H115806 7.114 7.637 0.619 -0.2969 -0.8963 0.0771 19744TIP3 H215807 7.181 7.668 0.751 -1.0672 4.5134 -0.5591 19745TIP3 OH215808 1.539 11.652 2.533 -0.3666 0.7081 0.0211 19745TIP3 H115809 1.453 11.686 2.559 0.3059 1.8899 0.8427 19745TIP3 H215810 1.581 11.726 2.490 0.7515 0.5988 0.8877 19746TIP3 OH215811 2.225 8.871 2.250 0.0867 0.1809 0.4633 19746TIP3 H115812 2.178 8.795 2.214 -0.1710 1.6230 -2.5795 19746TIP3 H215813 2.312 8.838 2.271 -0.3764 -1.1863 0.3482 19747TIP3 OH215814 10.771 9.890 10.907 0.2724 0.0764 0.6782 19747TIP3 H115815 10.692 9.881 10.961 -0.0690 1.1527 0.3857 19747TIP3 H215816 10.843 9.873 10.968 -0.0919 1.5814 1.5945 19748TIP3 OH215817 7.647 1.691 9.692 -0.6271 0.2393 -0.2121 19748TIP3 H115818 7.566 1.714 9.646 -0.5998 1.9989 0.5252 19748TIP3 H215819 7.716 1.729 9.638 -0.5165 1.2661 0.6234 19749TIP3 OH215820 9.332 9.832 2.368 -0.1179 -0.0432 -0.4702 19749TIP3 H115821 9.322 9.741 2.398 -3.2654 0.0706 -0.8709 19749TIP3 H215822 9.389 9.825 2.291 -1.1694 -1.8883 -1.1602 19750TIP3 OH215823 4.276 4.307 3.127 -0.1982 -0.2445 0.9554 19750TIP3 H115824 4.288 4.364 3.202 -0.5396 2.0728 -0.6248 19750TIP3 H215825 4.226 4.232 3.161 -1.0555 1.1103 2.8647 19751TIP3 OH215826 2.512 11.759 4.261 -0.2026 0.0133 -0.0800 19751TIP3 H115827 2.545 11.847 4.276 -0.5307 -0.0917 1.4023 19751TIP3 H215828 2.583 11.701 4.289 0.1665 -0.2052 -1.4260 19752TIP3 OH215829 10.958 2.362 8.748 0.0081 -0.1054 0.0525 19752TIP3 H115830 10.920 2.440 8.789 0.4130 0.0551 0.1311 19752TIP3 H215831 11.016 2.397 8.680 0.1806 -0.3372 0.0807 19753TIP3 OH215832 7.440 9.885 4.263 -0.3018 -0.3454 -0.2021 19753TIP3 H115833 7.346 9.891 4.278 -0.1554 1.0990 0.3090 19753TIP3 H215834 7.468 9.808 4.314 -1.0941 -0.3909 0.1733 19754TIP3 OH215835 2.971 6.110 5.046 0.4201 0.3265 -0.0639 19754TIP3 H115836 2.944 6.200 5.026 -0.6756 -0.2345 -1.2472 19754TIP3 H215837 3.015 6.080 4.966 2.5143 0.4094 0.9915 19755TIP3 OH215838 7.533 6.576 11.694 0.2388 -0.5844 0.1778 19755TIP3 H115839 7.612 6.625 11.672 -0.2580 -0.8005 -2.4260 19755TIP3 H215840 7.465 6.643 11.703 0.6911 -0.3693 2.7317 19756TIP3 OH215841 7.094 9.481 9.698 -0.5700 -0.6820 0.1594 19756TIP3 H115842 7.015 9.427 9.709 -1.7446 0.5352 -1.6623 19756TIP3 H215843 7.091 9.509 9.606 2.5805 -1.4255 -0.2816 19757TIP3 OH215844 1.029 9.099 3.207 -0.7481 0.8080 0.0229 19757TIP3 H115845 1.078 9.083 3.288 -0.4246 -1.5637 -0.5675 19757TIP3 H215846 1.089 9.148 3.152 0.3611 -0.5482 -0.0304 19758TIP3 OH215847 11.490 1.739 11.774 -0.0689 -0.0368 -0.0663 19758TIP3 H115848 11.557 1.692 11.823 -0.6946 -0.6262 0.2456 19758TIP3 H215849 11.443 1.789 11.841 0.1286 0.4555 -0.2962 19759TIP3 OH215850 5.893 0.087 9.678 -0.3664 -0.3227 -0.1281 19759TIP3 H115851 5.909 -0.002 9.709 -1.3676 -0.2721 0.5707 19759TIP3 H215852 5.911 0.143 9.753 -0.7634 -0.0176 -0.2590 19760TIP3 OH215853 9.614 10.921 9.889 -0.4579 -0.0948 0.0546 19760TIP3 H115854 9.579 10.835 9.911 -1.4765 0.2708 -0.0617 19760TIP3 H215855 9.707 10.906 9.872 -0.8395 -1.3752 -1.1142 19761TIP3 OH215856 5.053 8.958 10.087 0.1449 0.0564 0.5848 19761TIP3 H115857 5.098 9.002 10.159 0.0151 -2.1956 2.1321 19761TIP3 H215858 5.120 8.946 10.020 0.6390 0.8798 0.9239 19762TIP3 OH215859 2.096 10.963 2.347 -0.5929 0.2882 -0.2332 19762TIP3 H115860 2.156 10.914 2.404 0.9355 3.0529 0.7541 19762TIP3 H215861 2.149 10.985 2.271 -0.7335 1.6473 0.0466 19763TIP3 OH215862 1.999 9.656 2.791 -0.0608 0.1400 -0.5730 19763TIP3 H115863 2.041 9.608 2.720 -0.0380 1.8083 -1.7566 19763TIP3 H215864 2.056 9.642 2.866 1.1306 0.1126 -1.4530 19764TIP3 OH215865 2.201 5.865 9.762 -0.1437 -0.1945 0.3943 19764TIP3 H115866 2.184 5.789 9.706 -0.6994 -1.3985 2.1245 19764TIP3 H215867 2.117 5.909 9.770 -0.2344 -0.4738 0.9403 19765TIP3 OH215868 7.717 9.520 1.044 -0.4520 0.3353 -0.1777 19765TIP3 H115869 7.743 9.533 0.953 -0.2771 1.4353 0.0118 19765TIP3 H215870 7.776 9.452 1.076 0.6462 1.1501 -0.4193 19766TIP3 OH215871 2.989 0.776 0.901 0.1931 -0.1886 -0.0451 19766TIP3 H115872 2.996 0.840 0.830 -1.4451 -1.5886 -1.5924 19766TIP3 H215873 2.919 0.809 0.957 -0.3212 -0.3371 -0.5792 19767TIP3 OH215874 6.838 6.229 4.038 0.2909 0.7003 0.2849 19767TIP3 H115875 6.925 6.204 4.007 -0.3875 0.0427 -1.2466 19767TIP3 H215876 6.854 6.283 4.115 2.0500 0.7891 -0.0931 19768TIP3 OH215877 4.607 9.537 12.673 -0.2780 -0.3518 -0.7500 19768TIP3 H115878 4.518 9.568 12.659 -1.1439 -1.3293 1.9452 19768TIP3 H215879 4.657 9.615 12.699 -1.5313 -0.4210 2.2573 19769TIP3 OH215880 0.916 4.867 8.672 0.2598 0.4895 0.1278 19769TIP3 H115881 0.909 4.923 8.749 -1.6410 1.2154 -0.4954 19769TIP3 H215882 0.844 4.895 8.615 1.5549 -0.0479 -1.9077 19770TIP3 OH215883 11.321 7.632 9.121 0.1537 0.1349 -0.2637 19770TIP3 H115884 11.389 7.587 9.172 2.8249 1.0245 -2.7671 19770TIP3 H215885 11.315 7.719 9.161 -0.0811 -0.1739 0.4005 19771TIP3 OH215886 2.133 6.797 8.265 0.3057 -0.1332 -0.1462 19771TIP3 H115887 2.140 6.738 8.190 -0.3828 -0.0686 -0.2640 19771TIP3 H215888 2.193 6.759 8.330 0.5910 -0.4211 -0.5712 19772TIP3 OH215889 5.217 6.975 12.400 0.0778 0.4271 0.2407 19772TIP3 H115890 5.262 6.920 12.464 -1.4201 -0.7619 0.3162 19772TIP3 H215891 5.147 7.018 12.449 -0.2177 0.5916 -0.3087 19773TIP3 OH215892 7.801 2.067 0.308 0.3498 -0.1138 0.0473 19773TIP3 H115893 7.830 2.060 0.217 -0.8724 0.5769 -0.4155 19773TIP3 H215894 7.865 2.016 0.357 0.5506 -1.2241 -1.2964 19774TIP3 OH215895 6.474 6.454 8.186 -0.2767 -0.4596 -0.5585 19774TIP3 H115896 6.388 6.415 8.169 -0.2880 -0.0813 -1.4098 19774TIP3 H215897 6.479 6.459 8.281 -0.2447 -2.5946 -0.3984 19775TIP3 OH215898 9.200 8.004 1.683 0.0330 -0.0078 0.0857 19775TIP3 H115899 9.271 7.988 1.745 -1.3605 -3.4930 1.0112 19775TIP3 H215900 9.133 8.049 1.735 -0.5138 -1.5397 0.7580 19776TIP3 OH215901 11.156 9.773 11.245 -0.2076 0.3764 -0.0447 19776TIP3 H115902 11.184 9.865 11.250 -0.3315 0.3542 3.1071 19776TIP3 H215903 11.235 9.725 11.221 0.1674 1.1910 -0.4736 19777TIP3 OH215904 4.142 11.074 11.223 -0.6029 -0.1461 0.2939 19777TIP3 H115905 4.159 10.980 11.223 -2.5267 -0.5519 -1.0368 19777TIP3 H215906 4.228 11.114 11.213 0.1638 -1.8083 -0.0660 19778TIP3 OH215907 8.135 8.109 11.560 -0.7385 -0.6723 -0.0956 19778TIP3 H115908 8.152 8.102 11.654 0.4144 0.4157 -0.1960 19778TIP3 H215909 8.133 8.203 11.543 0.3591 -0.8401 -1.3522 19779TIP3 OH215910 7.020 7.846 1.189 0.3519 -0.6406 -0.6906 19779TIP3 H115911 7.038 7.755 1.166 -1.1195 -0.7319 -1.6740 19779TIP3 H215912 7.005 7.889 1.105 2.7283 0.9689 -0.3823 19780TIP3 OH215913 7.457 11.610 4.988 0.0994 0.1665 -0.0331 19780TIP3 H115914 7.478 11.528 5.033 1.2970 1.3928 1.7871 19780TIP3 H215915 7.537 11.661 4.993 -1.0692 2.0621 0.2765 19781TIP3 OH215916 0.824 1.028 11.687 -0.6883 0.3771 -0.2480 19781TIP3 H115917 0.895 0.993 11.633 -0.1022 -0.6501 1.1095 19781TIP3 H215918 0.868 1.091 11.745 -1.3486 1.6591 -1.0924 19782TIP3 OH215919 4.344 2.112 10.131 0.1781 -0.3104 0.5123 19782TIP3 H115920 4.286 2.095 10.057 -2.1174 -1.4675 2.4616 19782TIP3 H215921 4.361 2.026 10.170 -1.3284 0.4797 3.1693 19783TIP3 OH215922 3.000 11.772 12.598 -0.2340 0.3440 -0.1951 19783TIP3 H115923 2.989 11.867 12.590 0.0033 0.4181 0.3580 19783TIP3 H215924 2.975 11.752 12.688 1.7338 0.1664 0.3379 19784TIP3 OH215925 5.845 8.251 9.585 0.0020 -0.1606 0.3570 19784TIP3 H115926 5.910 8.233 9.517 -0.2449 0.6999 -0.1324 19784TIP3 H215927 5.776 8.186 9.571 -1.4498 1.7314 -2.1240 19785TIP3 OH215928 1.908 9.430 10.611 0.5220 0.4568 0.3720 19785TIP3 H115929 1.821 9.471 10.603 -1.2102 -2.7747 0.9425 19785TIP3 H215930 1.945 9.436 10.523 -1.2826 -0.0260 -0.4741 19786TIP3 OH215931 0.439 3.835 12.814 -0.1728 0.4819 0.0333 19786TIP3 H115932 0.431 3.740 12.807 -0.4629 0.5800 -1.4992 19786TIP3 H215933 0.508 3.858 12.751 2.1931 1.0303 2.6553 19787TIP3 OH215934 3.390 4.043 12.133 -0.0918 -0.0800 0.1043 19787TIP3 H115935 3.319 4.106 12.119 -1.2099 -0.3848 3.5838 19787TIP3 H215936 3.391 3.990 12.053 -2.1581 1.4363 -1.0192 19788TIP3 OH215937 1.577 2.211 0.541 0.1964 -0.0593 0.2468 19788TIP3 H115938 1.563 2.135 0.485 1.1701 0.5293 -0.8423 19788TIP3 H215939 1.528 2.281 0.498 -0.1354 0.0903 0.8676 19789TIP3 OH215940 7.326 1.126 3.739 0.4528 0.1810 -0.2456 19789TIP3 H115941 7.405 1.172 3.712 0.3793 -0.4221 -1.5785 19789TIP3 H215942 7.257 1.160 3.682 -0.1798 0.3998 0.6228 19790TIP3 OH215943 6.284 8.962 12.361 -0.2511 -0.8975 -0.1527 19790TIP3 H115944 6.254 8.984 12.449 -0.7837 -1.9134 -0.0697 19790TIP3 H215945 6.379 8.961 12.367 -0.2717 -0.5181 0.2903 19791TIP3 OH215946 2.016 6.539 0.723 0.2374 -0.4167 0.9932 19791TIP3 H115947 1.978 6.605 0.781 0.0729 0.6692 -0.3075 19791TIP3 H215948 2.050 6.472 0.783 0.6513 0.9572 2.3752 19792TIP3 OH215949 11.541 3.806 2.992 0.9163 0.3355 -0.5841 19792TIP3 H115950 11.545 3.881 2.932 -0.4822 1.5667 0.7855 19792TIP3 H215951 11.572 3.840 3.076 -1.3923 -0.0741 0.5144 19793TIP3 OH215952 9.343 8.885 4.772 -0.1112 -0.0471 0.4921 19793TIP3 H115953 9.364 8.800 4.733 0.2550 -1.0323 2.6898 19793TIP3 H215954 9.409 8.897 4.840 -1.0227 1.3314 1.1735 19794TIP3 OH215955 1.350 8.019 10.966 -0.6196 -0.2320 0.5565 19794TIP3 H115956 1.364 8.114 10.967 0.2244 -0.3344 1.9962 19794TIP3 H215957 1.299 8.003 10.887 -0.8062 1.4256 0.3002 19795TIP3 OH215958 0.866 7.319 8.837 -0.5810 0.4634 0.5127 19795TIP3 H115959 0.872 7.412 8.817 0.7970 0.2936 -0.0125 19795TIP3 H215960 0.860 7.277 8.751 0.0929 0.0103 0.6771 19796TIP3 OH215961 6.178 11.746 11.959 -0.3984 -0.4422 -0.4205 19796TIP3 H115962 6.145 11.750 12.049 -0.7260 -1.1436 -0.5063 19796TIP3 H215963 6.135 11.819 11.915 -0.7252 -0.4804 -0.1668 19797TIP3 OH215964 0.711 3.579 11.609 -0.0466 0.2936 0.5029 19797TIP3 H115965 0.739 3.527 11.684 -0.0751 1.7707 1.5724 19797TIP3 H215966 0.697 3.514 11.539 0.2089 -1.0836 1.6805 19798TIP3 OH215967 0.482 3.186 9.504 0.8397 0.5450 -0.1521 19798TIP3 H115968 0.485 3.186 9.409 -0.9732 1.1718 -0.2494 19798TIP3 H215969 0.561 3.235 9.531 2.0834 -0.7845 -1.2433 19799TIP3 OH215970 3.242 7.030 11.038 -0.6104 0.1128 -0.3670 19799TIP3 H115971 3.261 7.124 11.036 0.9397 -0.0447 2.1470 19799TIP3 H215972 3.315 6.990 10.991 1.2579 -0.0138 2.4421 19800TIP3 OH215973 4.342 10.672 0.778 0.1931 -0.5301 0.0310 19800TIP3 H115974 4.409 10.705 0.839 0.9422 0.5469 -1.3093 19800TIP3 H215975 4.354 10.577 0.778 0.0944 -0.5628 1.6269 19801TIP3 OH215976 10.420 8.309 12.901 -0.1605 0.0864 -0.4387 19801TIP3 H115977 10.401 8.367 12.975 -0.0117 1.5736 -1.5304 19801TIP3 H215978 10.489 8.353 12.852 0.1049 -1.1181 -1.2055 19802TIP3 OH215979 11.766 1.811 12.844 -0.1429 -0.3447 0.3674 19802TIP3 H115980 11.745 1.862 12.766 -1.0529 -0.7490 0.3375 19802TIP3 H215981 11.842 1.855 12.882 -0.1790 0.3181 -0.3131 19803TIP3 OH215982 3.609 11.244 12.044 -0.3208 -0.5423 0.3122 19803TIP3 H115983 3.629 11.322 12.095 -2.9702 1.2940 -1.2309 19803TIP3 H215984 3.628 11.268 11.954 0.0438 -2.1755 -0.0820 19804TIP3 OH215985 9.480 11.654 11.207 0.1946 -0.6759 0.0684 19804TIP3 H115986 9.427 11.722 11.248 0.3050 -0.3194 -0.3738 19804TIP3 H215987 9.446 11.647 11.118 1.5772 0.3191 -0.5721 19805TIP3 OH215988 7.358 7.486 2.007 -0.9607 0.2160 0.1807 19805TIP3 H115989 7.369 7.394 2.033 0.8905 0.1248 -0.7483 19805TIP3 H215990 7.370 7.536 2.087 -3.5863 -0.3688 1.0234 19806TIP3 OH215991 0.978 11.659 0.061 0.0450 -0.6673 0.4847 19806TIP3 H115992 1.064 11.699 0.070 -0.9470 1.7390 0.1714 19806TIP3 H215993 0.939 11.703 -0.015 -0.4517 -3.7367 -1.2079 19807TIP3 OH215994 2.437 9.833 1.942 0.4659 0.5027 -0.2865 19807TIP3 H115995 2.523 9.859 1.907 0.3180 2.6375 0.7786 19807TIP3 H215996 2.439 9.860 2.033 -0.2637 -2.2251 0.6222 19808TIP3 OH215997 4.224 0.824 12.070 -0.0887 0.4092 -0.8994 19808TIP3 H115998 4.253 0.737 12.040 -0.3271 0.5963 -1.7027 19808TIP3 H215999 4.298 0.881 12.051 -1.1717 1.0379 -3.6764 19809TIP3 OH216000 7.450 2.906 11.919 0.3054 0.3216 0.1002 19809TIP3 H116001 7.373 2.861 11.955 -0.7345 1.1545 -0.9915 19809TIP3 H216002 7.520 2.886 11.981 -0.4024 -1.7625 0.2994 19810TIP3 OH216003 2.049 4.232 1.061 0.6989 -0.0029 -0.5974 19810TIP3 H116004 1.960 4.213 1.032 0.4532 -0.8960 0.6677 19810TIP3 H216005 2.103 4.217 0.983 -0.0499 -1.2265 -0.9172 19811TIP3 OH216006 5.234 0.593 12.047 0.3579 0.0833 -0.4252 19811TIP3 H116007 5.199 0.677 12.077 0.2312 -0.8728 2.4227 19811TIP3 H216008 5.162 0.531 12.059 1.1778 -0.8552 -0.1796 19812TIP3 OH216009 8.315 7.482 2.997 0.0404 -0.9897 -0.4890 19812TIP3 H116010 8.249 7.445 3.055 -1.9206 1.2032 -1.1375 19812TIP3 H216011 8.265 7.512 2.920 1.4810 2.0722 -0.3949 19813TIP3 OH216012 6.605 0.317 4.260 0.1367 -0.0464 0.2263 19813TIP3 H116013 6.517 0.290 4.287 0.2967 -0.8651 -0.0645 19813TIP3 H216014 6.631 0.254 4.193 0.2399 1.2337 -0.9868 19814TIP3 OH216015 0.755 3.435 2.972 0.0575 0.1990 -0.1072 19814TIP3 H116016 0.667 3.470 2.989 -0.2915 -1.4737 1.9876 19814TIP3 H216017 0.739 3.355 2.921 0.4517 0.3231 -0.4310 19815TIP3 OH216018 6.012 1.396 7.947 0.2052 -0.2772 -0.0508 19815TIP3 H116019 5.957 1.469 7.921 -0.4032 0.3242 2.6345 19815TIP3 H216020 5.951 1.326 7.971 0.6886 -0.6599 0.0990 19816TIP3 OH216021 6.056 2.152 10.758 -0.2486 -0.2642 -0.4882 19816TIP3 H116022 6.014 2.127 10.675 -0.2648 -1.7788 -0.0520 19816TIP3 H216023 6.098 2.072 10.789 -2.0542 -0.3535 2.0358 19817TIP3 OH216024 1.933 0.200 12.915 0.3397 -0.2281 -0.2310 19817TIP3 H116025 2.015 0.168 12.953 -0.2382 -0.5227 0.8067 19817TIP3 H216026 1.960 0.271 12.857 1.4874 -1.4394 -1.2527 19818TIP3 OH216027 6.730 9.002 8.040 -0.5713 1.0706 0.2540 19818TIP3 H116028 6.666 8.932 8.056 1.5365 -0.8665 0.6651 19818TIP3 H216029 6.725 9.057 8.118 1.1641 -1.5136 2.3762 19819TIP3 OH216030 3.127 8.171 11.403 0.3842 -0.0181 -0.3047 19819TIP3 H116031 3.167 8.245 11.358 -0.0771 1.4009 1.4904 19819TIP3 H216032 3.036 8.198 11.417 0.2548 -0.8370 0.5251 19820TIP3 OH216033 11.052 4.295 3.242 0.3452 0.0872 -0.0305 19820TIP3 H116034 11.039 4.378 3.195 0.6924 -0.0238 -0.3163 19820TIP3 H216035 11.141 4.300 3.276 -0.0912 0.4138 1.1064 19821TIP3 OH216036 6.710 0.966 10.544 -0.4326 -0.4953 -0.1485 19821TIP3 H116037 6.766 0.946 10.469 0.8031 0.9111 0.3433 19821TIP3 H216038 6.637 0.904 10.537 2.2064 -4.0093 0.3847 19822TIP3 OH216039 5.668 8.858 8.519 0.0984 0.0263 0.8079 19822TIP3 H116040 5.623 8.860 8.434 0.7907 1.3249 0.4306 19822TIP3 H216041 5.761 8.868 8.497 0.1916 1.6283 1.7457 19823TIP3 OH216042 5.195 2.156 10.430 0.0850 -0.6653 -0.6126 19823TIP3 H116043 5.255 2.230 10.425 1.6678 -1.8818 -0.5352 19823TIP3 H216044 5.181 2.143 10.524 -1.2598 0.3264 -0.6546 19824TIP3 OH216045 6.230 2.010 9.294 0.0418 0.5927 0.2419 19824TIP3 H116046 6.188 2.007 9.380 1.2681 -0.1519 0.8473 19824TIP3 H216047 6.158 2.022 9.232 -1.1475 -1.2685 1.1800 19825TIP3 OH216048 0.045 0.332 10.428 -0.2180 0.1304 -0.5736 19825TIP3 H116049 -0.027 0.391 10.407 2.4823 4.2531 0.5762 19825TIP3 H216050 0.047 0.269 10.355 -3.3158 1.3970 -1.9030 19826TIP3 OH216051 1.645 9.102 8.681 -0.4972 0.4936 0.0229 19826TIP3 H116052 1.715 9.044 8.652 -1.2742 0.3829 -1.7458 19826TIP3 H216053 1.637 9.167 8.612 -1.3353 1.2222 0.7750 19827TIP3 OH216054 0.342 4.060 0.544 -0.3212 -0.4440 -0.3068 19827TIP3 H116055 0.352 4.109 0.625 -2.0630 -1.3362 0.5005 19827TIP3 H216056 0.403 4.101 0.483 0.4521 0.7462 1.2161 19828TIP3 OH216057 11.471 11.781 3.605 0.2643 0.2121 0.1300 19828TIP3 H116058 11.509 11.695 3.587 0.5749 0.0148 1.6039 19828TIP3 H216059 11.520 11.841 3.549 0.6513 -0.4577 -0.2637 19829TIP3 OH216060 5.945 0.642 12.926 -0.3024 0.1389 -0.3008 19829TIP3 H116061 6.025 0.605 12.965 1.9225 2.5890 -2.1734 19829TIP3 H216062 5.927 0.720 12.978 0.5746 1.4220 -1.8155 19830TIP3 OH216063 6.549 8.429 11.284 -0.0707 -0.3402 0.0068 19830TIP3 H116064 6.466 8.396 11.318 -0.1221 0.2921 0.5122 19830TIP3 H216065 6.593 8.467 11.360 -0.9088 2.6209 -0.8876 19831TIP3 OH216066 10.449 3.658 3.452 -0.2679 -0.6526 0.2900 19831TIP3 H116067 10.505 3.700 3.517 -0.6737 -0.2283 0.3707 19831TIP3 H216068 10.485 3.684 3.367 -0.7306 0.1741 0.3326 19832TIP3 OH216069 8.524 3.830 10.517 -0.0007 -0.2304 -0.5564 19832TIP3 H116070 8.513 3.850 10.424 -1.1358 0.3908 -0.3140 19832TIP3 H216071 8.503 3.913 10.561 -0.8634 -0.8860 0.3065 19833TIP3 OH216072 8.602 3.721 4.507 -0.6435 -0.0053 -0.1434 19833TIP3 H116073 8.670 3.788 4.512 1.0994 -1.7634 0.9205 19833TIP3 H216074 8.641 3.651 4.455 -2.0328 -0.6624 -0.3326 19834TIP3 OH216075 9.984 11.225 3.574 0.2790 0.1243 0.0862 19834TIP3 H116076 9.894 11.199 3.596 0.8893 -0.8554 1.6176 19834TIP3 H216077 10.029 11.142 3.557 0.8272 0.6286 -0.9989 19835TIP3 OH216078 1.335 8.661 4.398 -0.1496 -0.8997 -0.3594 19835TIP3 H116079 1.311 8.709 4.477 0.7114 -1.0959 0.0318 19835TIP3 H216080 1.379 8.727 4.343 -1.5390 -0.5300 -1.0933 19836TIP3 OH216081 10.113 2.323 1.998 0.2850 -0.2700 -0.0748 19836TIP3 H116082 10.029 2.278 1.992 0.0513 -0.0120 1.1082 19836TIP3 H216083 10.158 2.280 2.071 0.6867 0.3758 0.0618 19837TIP3 OH216084 1.196 10.226 11.515 -0.3224 -0.8703 0.3248 19837TIP3 H116085 1.226 10.249 11.427 -1.8941 -2.1193 -0.6067 19837TIP3 H216086 1.247 10.282 11.574 2.5314 -1.6566 -1.1909 19838TIP3 OH216087 4.076 11.107 0.981 0.1194 -0.1100 -0.4265 19838TIP3 H116088 4.109 11.025 0.943 -1.2435 -1.0878 0.4261 19838TIP3 H216089 4.034 11.152 0.907 0.7863 -0.2150 -0.8794 19839TIP3 OH216090 3.241 3.124 0.154 -0.1081 -0.2378 -0.3375 19839TIP3 H116091 3.237 3.218 0.139 1.8212 -0.1939 -0.8469 19839TIP3 H216092 3.149 3.096 0.153 -0.7294 1.6171 -0.1348 19840TIP3 OH216093 2.880 4.206 12.839 0.4289 0.1948 0.0360 19840TIP3 H116094 2.914 4.242 12.921 -1.5401 2.1194 0.1050 19840TIP3 H216095 2.785 4.213 12.847 0.0460 -2.2883 -1.2817 19841TIP3 OH216096 4.338 2.105 9.346 0.0934 -0.6412 0.2580 19841TIP3 H116097 4.350 2.085 9.439 -1.1774 -0.5819 0.4523 19841TIP3 H216098 4.253 2.148 9.342 0.9461 1.0698 -0.6908 19842TIP3 OH216099 10.050 0.251 0.529 0.1311 -0.1966 -0.4803 19842TIP3 H116100 10.141 0.281 0.537 -0.6123 1.9134 0.8117 19842TIP3 H216101 10.032 0.208 0.613 -1.0539 2.5390 0.7880 19843TIP3 OH216102 6.819 0.101 10.762 0.3778 0.2257 0.0513 19843TIP3 H116103 6.765 0.028 10.729 -0.2659 0.6275 0.1928 19843TIP3 H216104 6.880 0.060 10.823 -1.3701 0.0629 1.7767 19844TIP3 OH216105 6.820 8.191 4.795 0.0214 0.3815 -0.7731 19844TIP3 H116106 6.753 8.193 4.727 0.3434 -1.6249 -1.2387 19844TIP3 H216107 6.877 8.118 4.769 0.8236 0.3151 1.0406 19845TIP3 OH216108 8.780 10.623 8.774 0.4105 -0.1889 -0.1917 19845TIP3 H116109 8.843 10.553 8.793 0.1154 -0.3915 0.0502 19845TIP3 H216110 8.803 10.652 8.686 2.3633 1.3873 0.7743 19846TIP3 OH216111 7.315 7.448 0.347 -0.4710 0.1825 0.1111 19846TIP3 H116112 7.322 7.452 0.251 -1.6379 -0.7371 -0.0353 19846TIP3 H216113 7.282 7.534 0.371 -0.8047 0.2009 -0.3845 19847TIP3 OH216114 5.685 10.733 8.860 0.1139 0.5977 -0.3157 19847TIP3 H116115 5.684 10.660 8.798 -0.6510 0.7849 -0.5337 19847TIP3 H216116 5.777 10.756 8.869 0.6668 -1.8709 1.4924 19848TIP3 OH216117 7.952 6.447 0.516 0.5438 -0.0188 0.1779 19848TIP3 H116118 8.019 6.473 0.453 -1.7636 -0.5232 -2.7134 19848TIP3 H216119 7.954 6.352 0.516 -0.6175 -0.0690 -0.5563 19849TIP3 OH216120 5.535 0.724 9.979 0.3416 0.3362 0.3162 19849TIP3 H116121 5.473 0.672 9.928 0.0908 1.8274 -0.9861 19849TIP3 H216122 5.613 0.729 9.923 0.6971 0.5916 0.8283 19850TIP3 OH216123 8.396 4.464 4.787 -0.2535 0.0436 -0.8454 19850TIP3 H116124 8.358 4.392 4.738 2.0401 -1.8836 0.0018 19850TIP3 H216125 8.491 4.452 4.778 0.4008 -0.6031 4.1011 19851TIP3 OH216126 9.435 0.717 0.035 -0.1607 -0.1273 0.1120 19851TIP3 H116127 9.347 0.752 0.019 -0.4073 -0.0840 1.4789 19851TIP3 H216128 9.449 0.728 0.129 0.3820 -2.2374 0.3293 19852TIP3 OH216129 7.135 6.803 8.365 -0.5631 -0.7231 -0.2860 19852TIP3 H116130 7.159 6.816 8.273 1.1359 0.8987 0.3242 19852TIP3 H216131 7.073 6.873 8.385 -1.5432 -1.5452 -0.3758 19853TIP3 OH216132 11.577 9.585 12.723 -0.2654 -0.1677 0.2216 19853TIP3 H116133 11.491 9.596 12.763 -0.4222 -2.3447 0.5951 19853TIP3 H216134 11.569 9.505 12.671 0.8268 0.9290 -1.7805 19854TIP3 OH216135 8.677 4.791 8.535 0.1802 -0.4420 -0.3376 19854TIP3 H116136 8.661 4.732 8.461 0.6550 -0.7748 -0.1822 19854TIP3 H216137 8.762 4.831 8.516 0.2003 -0.3616 -0.0816 19855TIP3 OH216138 3.623 6.978 4.626 0.3554 0.0370 0.5217 19855TIP3 H116139 3.714 6.950 4.615 0.1317 -0.6936 0.4603 19855TIP3 H216140 3.628 7.073 4.637 0.8343 0.5842 -3.2019 19856TIP3 OH216141 11.173 8.528 8.653 0.2179 0.2609 0.1539 19856TIP3 H116142 11.087 8.570 8.645 0.1465 -0.1290 -1.5348 19856TIP3 H216143 11.229 8.595 8.692 -1.0587 0.1784 2.2955 19857TIP3 OH216144 5.742 3.312 3.218 -0.3927 -0.1073 -0.2910 19857TIP3 H116145 5.658 3.358 3.218 -0.9298 -1.0419 0.8502 19857TIP3 H216146 5.719 3.221 3.238 1.0346 -0.0330 1.9772 19858TIP3 OH216147 5.788 10.526 12.526 0.0547 0.4049 0.5742 19858TIP3 H116148 5.872 10.556 12.490 0.2923 -0.1366 0.6665 19858TIP3 H216149 5.775 10.579 12.604 -0.3767 1.4664 -0.1922 19859TIP3 OH216150 8.142 3.823 0.353 -0.3844 -0.5258 0.3252 19859TIP3 H116151 8.115 3.892 0.291 1.2819 -0.1458 -0.0396 19859TIP3 H216152 8.072 3.758 0.349 -1.5618 0.7152 -0.0129 19860TIP3 OH216153 0.971 5.008 9.008 -0.6623 0.4032 0.3529 19860TIP3 H116154 0.894 5.065 9.017 -0.5677 0.3220 2.1611 19860TIP3 H216155 1.041 5.055 9.053 0.1359 0.0980 -0.5490 19861TIP3 OH216156 1.078 1.972 1.630 -0.0769 0.4559 -0.0127 19861TIP3 H116157 1.174 1.963 1.632 0.0315 1.4094 -0.2169 19861TIP3 H216158 1.064 2.067 1.624 -1.0542 0.3872 0.9376 19862TIP3 OH216159 11.744 3.211 10.701 -0.3267 -0.5998 -0.4783 19862TIP3 H116160 11.716 3.302 10.694 -1.1871 -0.6303 1.8409 19862TIP3 H216161 11.785 3.193 10.616 0.4076 2.0963 -0.8109 19863TIP3 OH216162 7.264 10.712 4.235 -0.3607 -0.4401 0.2899 19863TIP3 H116163 7.211 10.725 4.157 0.2842 0.5779 0.0017 19863TIP3 H216164 7.211 10.749 4.306 0.2287 1.2508 -0.1027 19864TIP3 OH216165 9.792 3.500 0.183 -0.2993 0.0159 0.5079 19864TIP3 H116166 9.784 3.433 0.116 -2.0934 1.5795 -0.9850 19864TIP3 H216167 9.800 3.452 0.266 1.4519 -1.9700 -0.7303 19865TIP3 OH216168 8.289 10.110 3.832 -0.1388 -0.5293 -0.2900 19865TIP3 H116169 8.249 10.057 3.763 -0.1641 -0.2230 -0.5097 19865TIP3 H216170 8.362 10.056 3.864 1.2979 0.2658 -2.1053 19866TIP3 OH216171 0.488 5.642 10.736 0.1892 0.0677 -0.3528 19866TIP3 H116172 0.473 5.593 10.655 0.2913 0.5695 -0.6790 19866TIP3 H216173 0.580 5.628 10.756 -0.7507 -4.2430 2.4531 19867TIP3 OH216174 1.863 11.823 11.799 0.1024 0.0470 0.9567 19867TIP3 H116175 1.886 11.911 11.769 -0.5495 -0.0097 0.2667 19867TIP3 H216176 1.796 11.837 11.866 0.2330 0.0881 1.0796 19868TIP3 OH216177 9.729 1.795 3.038 -0.4573 0.0329 -0.3892 19868TIP3 H116178 9.783 1.717 3.049 -0.0573 0.4795 0.8688 19868TIP3 H216179 9.790 1.868 3.044 -1.1089 0.5187 0.5642 19869TIP3 OH216180 10.033 6.635 10.462 0.0978 -0.1873 -0.0663 19869TIP3 H116181 9.956 6.652 10.408 -0.9620 0.2343 1.5272 19869TIP3 H216182 10.015 6.679 10.545 2.6381 1.0607 -0.0801 19870TIP3 OH216183 2.119 1.339 3.830 0.2352 -0.3225 0.2979 19870TIP3 H116184 2.178 1.359 3.903 2.4269 -1.2473 -1.1140 19870TIP3 H216185 2.150 1.255 3.796 -2.2394 -1.0855 -0.2445 19871TIP3 OH216186 10.908 10.130 2.523 -0.3092 0.1413 -1.0126 19871TIP3 H116187 10.904 10.217 2.562 0.6058 -0.9348 1.7410 19871TIP3 H216188 10.986 10.132 2.466 0.2894 0.8346 -0.1877 19872TIP3 OH216189 2.707 8.888 11.954 -0.6573 -0.1984 -0.8000 19872TIP3 H116190 2.664 8.812 11.991 -0.6916 0.2787 0.1551 19872TIP3 H216191 2.778 8.908 12.015 -2.0637 1.9367 0.2818 19873TIP3 OH216192 10.279 9.495 1.537 -0.0494 -0.0261 0.4550 19873TIP3 H116193 10.364 9.536 1.517 0.2242 0.4419 2.4090 19873TIP3 H216194 10.299 9.402 1.547 0.7297 0.3674 3.1847 19874TIP3 OH216195 6.696 3.307 12.294 1.2236 -0.5805 0.4606 19874TIP3 H116196 6.734 3.220 12.292 1.9887 -0.3498 2.6458 19874TIP3 H216197 6.771 3.366 12.301 0.7733 0.3781 -1.7144 19875TIP3 OH216198 11.143 2.983 4.204 0.5332 0.6273 0.2760 19875TIP3 H116199 11.218 3.007 4.259 0.1458 1.1744 0.5860 19875TIP3 H216200 11.173 2.998 4.114 0.7007 1.1546 0.4133 19876TIP3 OH216201 8.713 7.971 9.710 0.0969 0.4614 -0.1548 19876TIP3 H116202 8.626 8.011 9.719 0.8141 1.8352 1.1150 19876TIP3 H216203 8.732 7.936 9.797 1.1954 1.0073 -0.1619 19877TIP3 OH216204 4.189 4.042 12.846 -0.0418 -0.1510 0.0380 19877TIP3 H116205 4.196 4.115 12.785 1.0927 0.6480 1.0811 19877TIP3 H216206 4.259 3.982 12.820 -0.3804 -0.4403 -0.2296 19878TIP3 OH216207 10.741 0.087 4.178 -0.5522 -0.3718 -0.1601 19878TIP3 H116208 10.723 0.156 4.114 -0.8027 1.1412 1.4676 19878TIP3 H216209 10.796 0.130 4.243 -1.5156 -1.4400 1.4070 19879TIP3 OH216210 11.026 11.065 0.811 0.0497 0.5345 -0.1719 19879TIP3 H116211 11.082 11.142 0.820 -1.3102 1.4290 1.3522 19879TIP3 H216212 10.996 11.047 0.900 -0.4352 -1.1775 -0.6430 19880TIP3 OH216213 10.703 2.193 9.262 -0.1765 0.2602 -0.7039 19880TIP3 H116214 10.663 2.261 9.209 -0.5276 3.0574 2.7204 19880TIP3 H216215 10.772 2.155 9.207 -0.0066 3.3815 -2.8503 19881TIP3 OH216216 8.709 8.314 3.663 -0.3066 -0.0790 0.0882 19881TIP3 H116217 8.793 8.298 3.706 0.0094 0.2952 -0.3795 19881TIP3 H216218 8.728 8.379 3.596 -1.0890 0.4555 0.3628 19882TIP3 OH216219 3.016 3.054 12.331 0.8217 -0.1538 0.6383 19882TIP3 H116220 2.955 3.035 12.261 0.6067 1.5932 0.3069 19882TIP3 H216221 3.058 2.970 12.350 2.6930 -0.3327 -3.2529 19883TIP3 OH216222 1.400 6.377 8.541 -0.2880 0.0576 0.2507 19883TIP3 H116223 1.409 6.459 8.492 1.4406 0.3340 0.9644 19883TIP3 H216224 1.390 6.310 8.473 -2.2175 0.8646 -0.3372 19884TIP3 OH216225 10.400 8.834 10.557 0.5479 0.2254 -0.2452 19884TIP3 H116226 10.313 8.799 10.577 0.5445 -0.3371 -1.1900 19884TIP3 H216227 10.384 8.926 10.533 0.4504 0.6602 1.3546 19885TIP3 OH216228 10.971 6.790 11.348 0.9930 0.1932 0.4493 19885TIP3 H116229 11.022 6.752 11.276 -0.4406 0.6365 -0.8413 19885TIP3 H216230 10.936 6.871 11.313 -2.3738 -1.0864 0.4751 19886TIP3 OH216231 7.222 5.875 2.809 0.5867 -0.2745 0.4684 19886TIP3 H116232 7.164 5.917 2.873 -0.4969 -1.6382 0.4492 19886TIP3 H216233 7.310 5.903 2.833 0.3892 -1.8537 3.5134 19887TIP3 OH216234 7.079 7.543 0.896 -0.2198 0.6164 -0.5102 19887TIP3 H116235 7.050 7.633 0.907 -0.4839 0.5375 -0.5369 19887TIP3 H216236 7.082 7.508 0.985 0.3436 0.7882 -0.4590 19888TIP3 OH216237 6.909 9.864 10.351 -0.2130 0.3794 -0.2817 19888TIP3 H116238 6.821 9.891 10.323 0.0990 0.5646 -1.1274 19888TIP3 H216239 6.916 9.773 10.324 -0.8432 -0.2616 1.5459 19889TIP3 OH216240 7.240 4.214 11.386 -0.5706 -0.3251 0.6913 19889TIP3 H116241 7.265 4.243 11.298 -2.1447 0.1908 0.3860 19889TIP3 H216242 7.322 4.184 11.425 0.4458 0.8791 -0.3991 19890TIP3 OH216243 9.976 5.027 11.140 0.1878 0.0336 -0.1984 19890TIP3 H116244 9.933 5.108 11.167 -0.9792 -0.7733 0.4601 19890TIP3 H216245 10.008 5.046 11.052 -1.4982 0.7145 -0.7191 19891TIP3 OH216246 7.909 8.065 12.844 -0.3848 -0.1155 -0.2049 19891TIP3 H116247 7.974 8.131 12.819 -0.5693 0.1537 0.0274 19891TIP3 H216248 7.920 8.056 12.939 0.3065 -1.1242 -0.3594 19892TIP3 OH216249 5.283 10.345 2.095 0.5451 -0.1179 -0.5724 19892TIP3 H116250 5.347 10.292 2.142 -0.2560 -0.2586 0.3944 19892TIP3 H216251 5.198 10.306 2.118 0.0438 0.6550 -1.0618 19893TIP3 OH216252 1.788 1.521 0.249 0.7678 0.1415 0.1969 19893TIP3 H116253 1.746 1.537 0.164 2.6298 -1.3114 -1.0752 19893TIP3 H216254 1.752 1.589 0.306 -1.4297 0.4462 -1.4098 19894TIP3 OH216255 8.901 5.152 0.023 0.2043 0.3384 0.2404 19894TIP3 H116256 8.933 5.196 -0.056 0.2661 0.0859 0.1203 19894TIP3 H216257 8.980 5.134 0.074 0.3745 -0.9900 -0.4196 19895TIP3 OH216258 8.602 10.551 12.104 -0.1128 -0.0589 0.2605 19895TIP3 H116259 8.653 10.521 12.029 0.2654 -0.7945 0.8037 19895TIP3 H216260 8.534 10.485 12.116 1.2548 -1.2585 2.0084 19896TIP3 OH216261 3.309 9.261 0.926 0.3419 -0.0998 -0.4971 19896TIP3 H116262 3.387 9.231 0.879 0.6306 -1.3040 0.6709 19896TIP3 H216263 3.235 9.227 0.875 0.6288 -0.7068 -0.5174 19897TIP3 OH216264 11.399 9.015 12.368 -0.0047 0.6531 -0.0106 19897TIP3 H116265 11.350 8.955 12.312 0.5153 -0.2247 0.4525 19897TIP3 H216266 11.466 9.052 12.311 0.5531 -0.2728 0.0284 19898TIP3 OH216267 4.321 0.675 9.790 -0.7281 -0.1315 0.0349 19898TIP3 H116268 4.284 0.623 9.861 -1.4319 0.0183 -0.2178 19898TIP3 H216269 4.288 0.633 9.710 1.5266 -1.4562 -0.3098 19899TIP3 OH216270 2.292 3.930 10.483 -0.3176 -1.0456 0.3376 19899TIP3 H116271 2.213 3.965 10.440 -0.5279 -0.0419 1.4731 19899TIP3 H216272 2.262 3.904 10.570 0.2985 -2.1161 0.2372 19900TIP3 OH216273 4.253 6.944 10.029 0.6076 -0.0135 0.1110 19900TIP3 H116274 4.321 7.011 10.031 1.3861 -0.7164 -1.3517 19900TIP3 H216275 4.259 6.899 10.113 0.2718 1.5223 0.9898 19901TIP3 OH216276 9.067 6.713 1.029 0.1216 -0.4271 0.1422 19901TIP3 H116277 9.144 6.668 0.996 1.5285 0.9662 1.3248 19901TIP3 H216278 9.062 6.793 0.977 -0.4851 -0.4685 0.1299 19902TIP3 OH216279 4.910 10.576 9.539 -0.2495 0.4702 -0.0698 19902TIP3 H116280 4.945 10.623 9.615 0.1865 -2.1997 1.5306 19902TIP3 H216281 4.815 10.578 9.550 -0.1991 0.3554 0.3877 19903TIP3 OH216282 0.598 5.361 12.516 0.0353 0.3674 0.2625 19903TIP3 H116283 0.553 5.389 12.436 1.2899 1.2811 -0.1630 19903TIP3 H216284 0.628 5.272 12.497 0.7244 0.7407 -0.4838 19904TIP3 OH216285 7.222 4.956 12.501 -0.3320 0.2077 -0.3384 19904TIP3 H116286 7.174 4.964 12.583 -0.9735 0.9338 -0.7749 19904TIP3 H216287 7.191 5.029 12.448 0.9056 0.4157 -0.8113 19905TIP3 OH216288 2.381 8.730 3.688 0.5336 -0.7324 0.6755 19905TIP3 H116289 2.375 8.755 3.596 0.6923 1.0819 1.1221 19905TIP3 H216290 2.445 8.790 3.726 0.9964 -1.9094 1.8326 19906TIP3 OH216291 0.753 6.767 0.669 0.0878 -0.3289 -0.0702 19906TIP3 H116292 0.785 6.823 0.599 -1.7911 1.6527 0.5713 19906TIP3 H216293 0.767 6.678 0.636 -1.0809 0.4954 -3.1747 19907TIP3 OH216294 2.408 2.012 11.735 0.0508 -0.0754 -0.1060 19907TIP3 H116295 2.448 2.091 11.772 0.5422 -1.0613 1.5430 19907TIP3 H216296 2.436 1.941 11.793 -4.5248 -0.8430 1.6135 19908TIP3 OH216297 0.976 3.459 2.796 -0.2852 0.1902 -0.1924 19908TIP3 H116298 1.023 3.406 2.861 -0.5622 -0.4767 -0.5280 19908TIP3 H216299 0.895 3.484 2.840 0.5264 1.6816 0.5340 19909TIP3 OH216300 11.043 -0.008 11.198 -0.4832 -0.0543 -0.5267 19909TIP3 H116301 11.112 0.022 11.257 0.0962 0.5185 -1.4853 19909TIP3 H216302 10.963 -0.005 11.251 0.2581 -1.0789 0.7115 19910TIP3 OH216303 1.915 9.708 1.529 -0.7687 0.1301 0.7275 19910TIP3 H116304 1.892 9.661 1.449 0.2496 -0.2239 0.6327 19910TIP3 H216305 1.925 9.640 1.595 -0.1635 0.2783 0.7986 19911TIP3 OH216306 1.722 8.452 10.821 -0.1110 0.2297 -0.4323 19911TIP3 H116307 1.723 8.467 10.726 1.6669 -1.2415 -0.7004 19911TIP3 H216308 1.715 8.540 10.858 -1.6320 0.7877 -1.8933 19912TIP3 OH216309 1.809 5.048 1.237 -0.1042 -0.1262 0.2302 19912TIP3 H116310 1.718 5.071 1.221 -0.0077 1.6654 1.7765 19912TIP3 H216311 1.851 5.054 1.151 -1.5921 -1.9923 -0.6831 19913TIP3 OH216312 2.735 8.817 0.155 -0.0081 0.2630 -0.1100 19913TIP3 H116313 2.687 8.864 0.087 1.7111 -1.2635 -2.5105 19913TIP3 H216314 2.725 8.724 0.133 1.8087 -0.2145 0.8446 19914TIP3 OH216315 0.835 10.173 2.916 0.1548 -0.1970 -0.5057 19914TIP3 H116316 0.879 10.088 2.927 0.5218 0.0570 0.0375 19914TIP3 H216317 0.819 10.180 2.822 1.3747 -0.2534 -0.7406 19915TIP3 OH216318 2.376 8.125 9.543 0.2978 -1.3073 0.5013 19915TIP3 H116319 2.353 8.197 9.484 -0.9640 0.5284 3.0168 19915TIP3 H216320 2.326 8.051 9.510 -0.6168 -0.2595 -0.5772 19916TIP3 OH216321 9.491 3.615 9.327 0.0895 0.1593 0.0516 19916TIP3 H116322 9.439 3.550 9.374 0.6056 0.4655 1.0826 19916TIP3 H216323 9.427 3.677 9.292 -0.3501 -0.4622 -0.2567 19917TIP3 OH216324 2.929 6.743 0.326 -0.2382 -0.3215 -0.2501 19917TIP3 H116325 2.837 6.770 0.325 -0.2312 -0.2869 -0.9709 19917TIP3 H216326 2.962 6.771 0.240 0.8050 0.8876 0.5109 19918TIP3 OH216327 6.846 1.988 2.016 -0.8268 0.0261 -0.6405 19918TIP3 H116328 6.830 2.063 2.074 0.9156 -0.1004 0.0600 19918TIP3 H216329 6.869 2.028 1.932 -1.2794 0.2356 -0.6710 19919TIP3 OH216330 7.318 11.681 3.102 -0.9386 -0.1386 -0.4668 19919TIP3 H116331 7.317 11.603 3.046 0.3657 -1.4910 1.2736 19919TIP3 H216332 7.358 11.749 3.048 -0.4246 -1.1776 -1.4319 19920TIP3 OH216333 7.362 10.825 12.889 0.2392 0.0432 -0.5809 19920TIP3 H116334 7.388 10.733 12.882 1.0566 0.2622 -0.4175 19920TIP3 H216335 7.336 10.849 12.800 -2.5144 -1.0623 -0.2055 19921TIP3 OH216336 0.314 9.950 2.848 0.1350 -0.5210 0.3972 19921TIP3 H116337 0.389 9.954 2.908 -0.0493 -0.0197 0.6055 19921TIP3 H216338 0.344 9.995 2.769 -0.3355 0.8026 0.9357 19922TIP3 OH216339 8.555 11.597 3.343 -0.6803 -0.4245 -0.1420 19922TIP3 H116340 8.495 11.558 3.279 -1.4567 0.3336 0.1055 19922TIP3 H216341 8.604 11.663 3.293 1.0786 -2.0638 -0.7116 19923TIP3 OH216342 0.312 5.394 0.584 0.1974 0.2913 -0.1334 19923TIP3 H116343 0.326 5.364 0.674 -1.7983 -1.5733 -0.3685 19923TIP3 H216344 0.395 5.375 0.539 0.7036 -0.1599 0.9500 19924TIP3 OH216345 11.517 8.351 12.103 0.1453 -0.2029 0.0168 19924TIP3 H116346 11.501 8.445 12.092 -1.2146 -0.3547 0.5267 19924TIP3 H216347 11.504 8.314 12.015 1.1356 0.1257 -0.2835 19925TIP3 OH216348 3.177 0.698 11.974 -0.2858 -0.4312 0.2669 19925TIP3 H116349 3.239 0.749 11.922 1.1024 -1.1416 1.1812 19925TIP3 H216350 3.184 0.735 12.063 -1.7369 -0.0298 0.2479 19926TIP3 OH216351 0.075 1.824 0.995 0.0278 -0.1099 0.8929 19926TIP3 H116352 0.076 1.853 1.086 -0.1206 0.7789 0.6158 19926TIP3 H216353 -0.008 1.857 0.960 -0.1651 -0.9111 0.5784 19927TIP3 OH216354 7.781 7.872 12.190 -0.0763 -0.0335 0.6496 19927TIP3 H116355 7.813 7.816 12.120 -0.1596 0.1416 0.4716 19927TIP3 H216356 7.824 7.957 12.175 1.3237 -0.4882 1.8517 19928TIP3 OH216357 9.465 6.107 12.314 0.3632 -0.4808 -0.6474 19928TIP3 H116358 9.486 6.082 12.224 -0.4085 -0.4439 -0.8466 19928TIP3 H216359 9.371 6.125 12.312 0.7002 1.5351 -0.3040 19929TIP3 OH216360 8.937 4.345 10.038 0.8057 0.7142 -0.3611 19929TIP3 H116361 8.855 4.369 10.080 1.2115 0.6471 0.4814 19929TIP3 H216362 8.988 4.426 10.036 1.1432 0.5192 0.1095 19930TIP3 OH216363 3.083 8.732 11.077 -0.2391 -0.8434 0.1222 19930TIP3 H116364 3.051 8.663 11.019 0.9477 -2.8139 1.6845 19930TIP3 H216365 3.150 8.776 11.025 -1.2628 -0.5901 -1.0290 19931TIP3 OH216366 1.891 5.845 3.229 -0.3704 -0.6258 0.1725 19931TIP3 H116367 1.853 5.757 3.224 1.1698 -1.3037 0.0175 19931TIP3 H216368 1.918 5.855 3.320 0.4043 -0.7383 -0.0382 19932TIP3 OH216369 2.247 2.237 3.717 -0.5297 -0.2934 -0.2703 19932TIP3 H116370 2.326 2.215 3.666 1.5052 -0.4138 2.6996 19932TIP3 H216371 2.218 2.321 3.680 0.4152 -0.6929 -2.0465 19933TIP3 OH216372 2.743 9.736 1.121 -0.1161 -0.5116 0.2424 19933TIP3 H116373 2.661 9.773 1.087 -0.3607 -0.4716 0.8645 19933TIP3 H216374 2.804 9.809 1.120 -0.0542 -0.5644 -0.3186 19934TIP3 OH216375 10.845 2.066 0.180 0.4856 0.3350 -0.3266 19934TIP3 H116376 10.827 1.973 0.163 1.0565 -0.3643 2.3656 19934TIP3 H216377 10.772 2.095 0.234 1.0315 1.0452 0.0476 19935TIP3 OH216378 3.730 3.470 0.209 -0.0756 -0.3106 0.8818 19935TIP3 H116379 3.643 3.500 0.184 0.5509 0.4151 -0.5367 19935TIP3 H216380 3.754 3.524 0.285 -0.7228 -0.3081 1.0863 19936TIP3 OH216381 7.960 1.145 3.896 0.2202 0.0434 0.0055 19936TIP3 H116382 7.919 1.231 3.885 1.2195 0.3931 -1.1938 19936TIP3 H216383 7.945 1.123 3.988 -0.6317 1.1939 0.1674 19937TIP3 OH216384 6.855 4.077 8.826 -0.2355 0.1643 -0.4119 19937TIP3 H116385 6.869 4.017 8.754 1.3185 -1.4749 1.1562 19937TIP3 H216386 6.784 4.037 8.877 0.3045 0.0077 0.2402 19938TIP3 OH216387 11.217 10.273 0.506 0.8565 0.1109 -0.3672 19938TIP3 H116388 11.193 10.217 0.431 0.8145 -0.8345 0.3337 19938TIP3 H216389 11.143 10.265 0.566 0.5978 1.3788 -0.4916 19939TIP3 OH216390 9.032 11.133 9.062 0.0456 0.1697 0.0541 19939TIP3 H116391 8.960 11.097 9.113 0.5181 -0.0221 0.5979 19939TIP3 H216392 9.036 11.225 9.087 -0.7764 0.4749 -0.8835 19940TIP3 OH216393 2.960 5.672 1.147 -0.1001 0.1912 0.3499 19940TIP3 H116394 2.976 5.610 1.217 1.4448 0.5936 0.3836 19940TIP3 H216395 2.931 5.752 1.191 -1.5282 -0.3012 0.3426 19941TIP3 OH216396 5.702 9.796 0.364 0.1242 -0.1053 0.0646 19941TIP3 H116397 5.616 9.837 0.358 -1.2076 -2.5839 0.7076 19941TIP3 H216398 5.735 9.821 0.450 -1.0084 -0.9402 0.7697 19942TIP3 OH216399 4.570 8.006 11.068 -0.4202 -0.6003 -0.5490 19942TIP3 H116400 4.497 8.059 11.099 0.2444 -1.1299 2.1604 19942TIP3 H216401 4.634 8.010 11.139 0.7776 -2.8565 -1.4089 19943TIP3 OH216402 5.172 0.582 2.989 -0.5351 0.3407 -0.0178 19943TIP3 H116403 5.183 0.517 3.058 2.2858 -0.4458 -1.0735 19943TIP3 H216404 5.153 0.664 3.036 2.8702 0.1921 1.9273 19944TIP3 OH216405 7.111 0.294 12.019 -0.3112 0.0628 0.3148 19944TIP3 H116406 7.168 0.276 12.093 -0.7678 -3.9427 -0.1055 19944TIP3 H216407 7.154 0.367 11.973 3.6823 -1.6769 0.8541 19945TIP3 OH216408 9.542 8.480 10.975 0.0196 0.2249 -0.5948 19945TIP3 H116409 9.548 8.565 11.019 1.9548 0.7526 -1.7462 19945TIP3 H216410 9.541 8.416 11.046 -0.7819 1.1549 0.2710 19946TIP3 OH216411 1.676 3.815 12.165 0.2868 -0.1476 0.6394 19946TIP3 H116412 1.606 3.754 12.145 -0.7733 0.9718 0.8476 19946TIP3 H216413 1.638 3.902 12.150 1.7230 0.4791 0.4284 19947TIP3 OH216414 1.971 2.326 9.899 -0.3276 0.1352 -1.3701 19947TIP3 H116415 1.964 2.332 9.995 0.0343 1.8053 -1.4198 19947TIP3 H216416 2.054 2.281 9.884 0.0865 0.7007 -0.8746 19948TIP3 OH216417 6.059 4.277 0.888 0.0190 -0.6936 -0.4480 19948TIP3 H116418 6.123 4.337 0.852 0.0187 -0.4732 -0.0870 19948TIP3 H216419 6.003 4.254 0.814 -0.6367 0.5838 -0.3662 19949TIP3 OH216420 3.879 4.387 12.377 -0.1372 -0.5312 -0.1653 19949TIP3 H116421 3.939 4.375 12.450 -0.7005 0.0363 0.4047 19949TIP3 H216422 3.800 4.424 12.416 -0.6149 -0.6333 -0.9964 19950TIP3 OH216423 7.218 9.818 9.396 0.5005 0.2379 -0.2077 19950TIP3 H116424 7.204 9.727 9.424 -0.2417 0.1615 -0.7845 19950TIP3 H216425 7.133 9.860 9.408 0.5082 0.5312 -1.1076 19951TIP3 OH216426 0.082 6.928 8.839 -0.0807 0.0895 -0.2478 19951TIP3 H116427 0.125 6.965 8.763 0.7382 -1.2298 -0.4502 19951TIP3 H216428 0.017 6.868 8.803 -1.6808 1.5376 0.0705 19952TIP3 OH216429 9.456 0.127 8.895 -0.3650 0.7487 -0.3506 19952TIP3 H116430 9.435 0.036 8.915 0.7325 0.6361 0.4464 19952TIP3 H216431 9.393 0.178 8.947 0.3762 0.4280 0.9155 19953TIP3 OH216432 9.911 4.249 11.362 -0.2686 0.1915 -0.5722 19953TIP3 H116433 10.003 4.250 11.386 0.1181 1.9347 -1.9295 19953TIP3 H216434 9.883 4.158 11.377 1.9594 -0.6604 -1.2313 19954TIP3 OH216435 6.367 9.136 11.417 0.2947 0.4615 0.0661 19954TIP3 H116436 6.440 9.128 11.477 0.8230 0.4135 -0.5709 19954TIP3 H216437 6.333 9.047 11.408 -0.8092 0.7103 1.5291 19955TIP3 OH216438 2.677 11.206 12.808 0.1445 -0.0451 0.3599 19955TIP3 H116439 2.677 11.244 12.720 0.7106 -1.5188 -0.3168 19955TIP3 H216440 2.742 11.257 12.856 -0.9411 1.4791 0.2792 19956TIP3 OH216441 9.055 11.765 9.530 0.0970 0.5374 0.3164 19956TIP3 H116442 9.073 11.710 9.606 0.3785 -0.7564 -0.6575 19956TIP3 H216443 8.961 11.756 9.516 0.1502 0.2652 0.1309 19957TIP3 OH216444 3.826 3.904 1.355 0.0143 -0.4072 0.1658 19957TIP3 H116445 3.876 3.858 1.288 -0.8365 -1.0404 -0.0530 19957TIP3 H216446 3.827 3.845 1.430 -1.6722 -1.1667 -0.3430 19958TIP3 OH216447 6.026 8.920 12.264 0.4919 -0.2764 0.1004 19958TIP3 H116448 6.101 8.974 12.290 1.6808 -0.8415 -1.9134 19958TIP3 H216449 5.949 8.970 12.292 1.5639 -0.0119 2.8671 19959TIP3 OH216450 3.807 10.711 12.249 -0.5009 0.0666 -0.4447 19959TIP3 H116451 3.733 10.757 12.209 -1.5557 -0.1840 1.1213 19959TIP3 H216452 3.875 10.778 12.259 -2.0066 1.3935 1.8073 19960TIP3 OH216453 4.015 2.534 9.376 0.5974 -0.0096 0.1359 19960TIP3 H116454 4.009 2.449 9.420 0.5218 0.5883 1.3175 19960TIP3 H216455 4.074 2.585 9.432 0.3421 0.8318 -0.3566 19961TIP3 OH216456 6.924 1.294 12.871 -0.4106 0.3823 -0.3700 19961TIP3 H116457 6.885 1.209 12.891 -0.8342 0.6957 0.1309 19961TIP3 H216458 7.002 1.272 12.820 -0.6586 -0.2949 -0.4702 19962TIP3 OH216459 2.586 0.735 9.344 0.1210 -0.3163 -0.0116 19962TIP3 H116460 2.596 0.640 9.341 -1.3513 -0.5072 0.4097 19962TIP3 H216461 2.557 0.753 9.434 0.8811 0.5843 0.0605 19963TIP3 OH216462 3.668 2.075 0.812 -0.4719 0.4336 -0.1557 19963TIP3 H116463 3.635 2.164 0.800 2.4161 1.6972 0.4816 19963TIP3 H216464 3.639 2.050 0.899 -1.6070 0.5653 -0.4764 19964TIP3 OH216465 9.242 2.874 2.931 0.3631 0.1043 0.2872 19964TIP3 H116466 9.228 2.919 2.847 0.9573 -1.1327 -0.4999 19964TIP3 H216467 9.337 2.875 2.943 0.3946 -1.0301 0.2002 19965TIP3 OH216468 2.029 10.547 10.962 -0.7140 0.4694 -0.4859 19965TIP3 H116469 2.040 10.636 10.928 -0.5526 0.6562 0.0414 19965TIP3 H216470 2.066 10.550 11.050 -2.4663 0.3753 0.2848 19966TIP3 OH216471 4.206 5.491 8.832 -0.0159 -0.0726 0.5334 19966TIP3 H116472 4.236 5.420 8.776 -1.3888 1.2072 -1.9986 19966TIP3 H216473 4.267 5.563 8.816 -0.8086 0.5243 0.1098 19967TIP3 OH216474 9.281 4.276 2.043 -0.0262 -0.2381 0.1301 19967TIP3 H116475 9.189 4.302 2.032 0.2994 1.2363 0.7150 19967TIP3 H216476 9.329 4.330 1.981 0.6057 0.1322 0.9319 19968TIP3 OH216477 6.562 8.958 12.375 -0.6432 -0.5301 -0.8332 19968TIP3 H116478 6.546 8.883 12.432 0.0137 0.0231 0.1117 19968TIP3 H216479 6.606 8.922 12.299 0.8043 -0.9754 0.1661 19969TIP3 OH216480 11.167 11.732 9.056 -0.5409 -0.3948 -0.1173 19969TIP3 H116481 11.110 11.789 9.108 -0.2335 -1.2387 1.1999 19969TIP3 H216482 11.220 11.792 9.004 -1.2183 0.4635 0.1562 19970TIP3 OH216483 2.828 4.400 11.737 0.0523 0.0514 0.0322 19970TIP3 H116484 2.769 4.417 11.664 0.4580 -0.8184 -0.5177 19970TIP3 H216485 2.787 4.328 11.785 1.8280 -2.3340 -1.7988 19971TIP3 OH216486 10.642 9.404 0.189 0.3211 -0.1003 0.4503 19971TIP3 H116487 10.695 9.340 0.237 0.2647 -1.3867 -1.1271 19971TIP3 H216488 10.554 9.368 0.190 0.1035 0.4110 0.2805 19972TIP3 OH216489 5.647 0.876 2.164 0.5098 1.1069 -0.3774 19972TIP3 H116490 5.684 0.921 2.088 1.2431 1.6928 0.3086 19972TIP3 H216491 5.573 0.930 2.191 -1.0589 -0.1654 -1.8658 19973TIP3 OH216492 2.087 9.414 4.062 0.3510 -0.2900 -0.1743 19973TIP3 H116493 2.151 9.346 4.042 0.2353 -0.7489 0.9478 19973TIP3 H216494 2.137 9.496 4.058 0.2850 -0.2997 -2.4643 19974TIP3 OH216495 9.460 0.069 10.874 0.9782 0.5013 -0.0835 19974TIP3 H116496 9.410 0.143 10.909 1.5567 0.6400 0.4613 19974TIP3 H216497 9.393 0.007 10.845 0.4399 2.1562 -2.6140 19975TIP3 OH216498 3.754 1.574 12.963 0.3302 -0.1501 -0.3517 19975TIP3 H116499 3.715 1.656 12.991 0.2669 -0.4131 0.3638 19975TIP3 H216500 3.694 1.538 12.898 0.7566 0.7423 -1.2628 19976TIP3 OH216501 2.252 2.384 11.656 -0.3905 -0.5098 -0.5379 19976TIP3 H116502 2.334 2.374 11.609 0.8682 1.2924 1.1161 19976TIP3 H216503 2.275 2.372 11.749 -1.9185 0.2979 -0.0115 19977TIP3 OH216504 2.651 9.217 8.516 0.2484 -0.3059 0.3144 19977TIP3 H116505 2.729 9.215 8.461 0.4062 1.3088 0.4138 19977TIP3 H216506 2.587 9.265 8.464 -0.1487 -0.2304 0.8674 19978TIP3 OH216507 11.107 0.018 1.706 -0.6190 -0.5322 -0.0521 19978TIP3 H116508 11.143 0.071 1.777 -0.6221 -2.0083 1.1007 19978TIP3 H216509 11.014 0.010 1.727 -0.5173 -1.4274 0.0927 19979TIP3 OH216510 1.267 4.828 0.850 0.3796 0.0459 0.3605 19979TIP3 H116511 1.302 4.841 0.938 -0.4247 -1.2655 0.9144 19979TIP3 H216512 1.334 4.864 0.792 0.5914 1.6098 1.5081 19980TIP3 OH216513 7.618 0.480 0.454 0.1177 -0.1807 -0.0388 19980TIP3 H116514 7.596 0.442 0.369 -0.4904 -1.2972 0.5851 19980TIP3 H216515 7.533 0.501 0.493 0.3153 -1.0181 0.8730 19981TIP3 OH216516 8.611 6.325 12.150 0.8145 -0.4053 -0.5606 19981TIP3 H116517 8.589 6.302 12.060 -0.5160 0.0687 -0.3917 19981TIP3 H216518 8.536 6.378 12.179 0.6890 -1.4672 1.1659 19982TIP3 OH216519 2.099 8.733 8.269 -0.2960 -0.1417 -0.6650 19982TIP3 H116520 2.091 8.744 8.174 -1.0465 0.5143 -0.5343 19982TIP3 H216521 2.053 8.808 8.306 -1.5442 -1.2911 0.2276 19983TIP3 OH216522 11.811 5.950 2.688 -0.0499 -0.2076 0.0585 19983TIP3 H116523 11.760 5.870 2.700 -1.3257 0.6562 0.7446 19983TIP3 H216524 11.795 5.975 2.598 -2.9802 1.3553 0.8814 19984TIP3 OH216525 9.348 8.558 2.152 0.2175 0.4702 -0.0619 19984TIP3 H116526 9.442 8.544 2.139 0.6398 3.1797 -0.6261 19984TIP3 H216527 9.310 8.547 2.065 0.0851 -0.0762 0.0623 19985TIP3 OH216528 3.238 10.030 8.837 0.3522 -0.0613 -0.4693 19985TIP3 H116529 3.155 10.015 8.880 0.5560 0.4197 0.0976 19985TIP3 H216530 3.216 10.077 8.756 0.2573 2.3715 0.8938 19986TIP3 OH216531 3.430 9.757 3.749 -0.2511 0.4727 -0.0532 19986TIP3 H116532 3.504 9.775 3.807 -0.3107 -0.0858 0.1986 19986TIP3 H216533 3.452 9.802 3.667 -0.2818 1.4553 0.4781 19987TIP3 OH216534 1.031 5.680 3.688 -0.7264 0.7006 -0.3243 19987TIP3 H116535 0.965 5.743 3.657 -1.3370 -0.7635 -2.2235 19987TIP3 H216536 1.047 5.623 3.612 0.5798 -0.7675 0.9813 19988TIP3 OH216537 10.402 11.277 9.085 -0.3435 -0.9776 0.3399 19988TIP3 H116538 10.316 11.259 9.123 -0.8634 -0.7125 -0.6880 19988TIP3 H216539 10.394 11.251 8.993 0.1422 0.6242 -0.1833 19989TIP3 OH216540 7.267 1.400 4.398 -0.2031 0.0392 -0.3027 19989TIP3 H116541 7.323 1.433 4.468 -0.1553 -0.1541 -0.2484 19989TIP3 H216542 7.178 1.412 4.431 -0.3379 2.5735 -1.3518 19990TIP3 OH216543 0.770 5.438 1.331 -0.0003 -0.2950 -0.7387 19990TIP3 H116544 0.789 5.462 1.240 0.0931 0.2154 -0.5886 19990TIP3 H216545 0.676 5.424 1.333 0.0572 -0.7206 -1.0089 19991TIP3 OH216546 7.187 6.211 11.774 0.4961 0.0091 -0.1399 19991TIP3 H116547 7.269 6.254 11.750 0.6837 -0.5515 -0.5118 19991TIP3 H216548 7.122 6.282 11.776 0.8396 0.3382 -0.5581 19992TIP3 OH216549 3.437 7.915 9.908 -0.1714 -0.1337 -0.6140 19992TIP3 H116550 3.418 8.008 9.898 1.3871 0.6704 2.5199 19992TIP3 H216551 3.368 7.882 9.965 0.1085 -0.5103 -0.4838 19993TIP3 OH216552 10.303 4.224 12.129 -0.1642 -0.0117 0.2104 19993TIP3 H116553 10.294 4.285 12.055 -2.3166 0.1987 0.5681 19993TIP3 H216554 10.237 4.253 12.191 0.5435 -1.1598 1.5422 19994TIP3 OH216555 6.205 3.182 11.105 -0.1381 0.1845 -0.1163 19994TIP3 H116556 6.241 3.219 11.024 1.8330 -1.3695 -0.0481 19994TIP3 H216557 6.282 3.167 11.160 -0.9273 -2.5538 0.3975 19995TIP3 OH216558 3.360 2.116 8.506 -0.3316 -0.0082 0.4078 19995TIP3 H116559 3.325 2.028 8.518 2.1585 -1.0084 0.7466 19995TIP3 H216560 3.328 2.165 8.582 -1.7889 -0.5722 0.1868 19996TIP3 OH216561 5.241 1.806 12.824 0.2968 -0.5817 0.2468 19996TIP3 H116562 5.280 1.751 12.892 0.1429 -2.1697 -0.9102 19996TIP3 H216563 5.315 1.840 12.775 0.4690 1.3517 1.7130 19997TIP3 OH216564 2.695 9.640 9.088 -0.9016 -0.9533 0.6807 19997TIP3 H116565 2.709 9.550 9.115 -1.2444 -2.7179 -3.9970 19997TIP3 H216566 2.610 9.639 9.045 -1.3271 1.8944 1.2681 19998TIP3 OH216567 5.520 3.082 1.608 0.3164 0.5233 0.1024 19998TIP3 H116568 5.468 3.147 1.656 -0.4402 -0.0710 0.1071 19998TIP3 H216569 5.580 3.046 1.673 -0.2322 0.2163 0.4470 19999TIP3 OH216570 11.017 4.553 0.573 0.4058 0.5879 0.6101 19999TIP3 H116571 11.033 4.475 0.520 1.7808 2.0480 -1.2783 19999TIP3 H216572 11.025 4.523 0.663 -0.4464 -1.6918 0.0094 20000TIP3 OH216573 10.386 5.082 1.177 -0.2207 -0.4251 0.2730 20000TIP3 H116574 10.479 5.071 1.197 0.0573 0.0433 -0.6656 20000TIP3 H216575 10.342 5.011 1.223 0.8264 -1.8187 -0.7824 20001TIP3 OH216576 1.515 1.363 3.029 -0.5034 0.0760 0.0799 20001TIP3 H116577 1.542 1.452 3.006 -0.9675 -0.1693 -1.5466 20001TIP3 H216578 1.502 1.365 3.124 1.8343 1.0897 0.4557 20002TIP3 OH216579 9.236 11.456 1.420 1.0434 -0.1126 -0.0397 20002TIP3 H116580 9.265 11.369 1.450 2.2400 0.0508 -0.6924 20002TIP3 H216581 9.310 11.490 1.370 1.1343 1.8629 1.3410 20003TIP3 OH216582 11.630 8.590 2.163 0.3077 -0.0733 -0.3044 20003TIP3 H116583 11.726 8.594 2.172 0.3151 -1.1641 0.2395 20003TIP3 H216584 11.599 8.560 2.248 -0.2866 -2.3574 -1.2531 20004TIP3 OH216585 3.941 5.139 0.746 0.1063 0.6642 0.0583 20004TIP3 H116586 3.853 5.174 0.732 -0.7107 -1.4855 -0.4223 20004TIP3 H216587 3.957 5.154 0.840 -1.7334 -0.9290 0.6946 20005TIP3 OH216588 7.419 4.672 8.931 -0.0190 0.2676 0.3455 20005TIP3 H116589 7.351 4.613 8.963 0.5302 0.2803 1.5840 20005TIP3 H216590 7.498 4.646 8.978 0.3600 1.6209 0.5136 20006TIP3 OH216591 4.956 1.530 4.685 -0.3034 -0.2763 0.6062 20006TIP3 H116592 5.017 1.471 4.729 -1.5790 -1.4569 0.8763 20006TIP3 H216593 4.934 1.485 4.603 -1.4174 -0.2755 0.8884 20007TIP3 OH216594 0.036 9.377 0.617 -0.5070 -0.6183 -0.2793 20007TIP3 H116595 -0.020 9.346 0.547 -3.0455 -1.1206 1.8118 20007TIP3 H216596 0.094 9.303 0.637 -0.6820 -0.9374 -0.9472 20008TIP3 OH216597 7.184 2.001 8.586 -0.1740 0.2244 0.2459 20008TIP3 H116598 7.260 2.026 8.534 -0.6122 0.1822 -0.4187 20008TIP3 H216599 7.108 2.032 8.537 -0.6303 -0.4793 0.4733 20009TIP3 OH216600 3.318 0.544 4.227 0.5133 0.2765 0.1975 20009TIP3 H116601 3.293 0.632 4.198 -0.6675 -0.0625 0.1507 20009TIP3 H216602 3.256 0.486 4.184 1.7197 -0.6710 -0.3484 20010TIP3 OH216603 5.437 6.529 0.830 -0.4618 0.5194 -0.1379 20010TIP3 H116604 5.518 6.572 0.804 -0.6338 1.2672 0.5007 20010TIP3 H216605 5.386 6.598 0.873 -0.8121 -0.2854 0.7975 20011TIP3 OH216606 11.786 3.785 9.721 0.7157 0.8122 0.0385 20011TIP3 H116607 11.701 3.770 9.679 -0.3364 -0.5537 2.4216 20011TIP3 H216608 11.845 3.722 9.679 -0.3265 -0.5804 0.5850 20012TIP3 OH216609 1.571 5.687 4.733 0.3506 -0.2103 -0.2874 20012TIP3 H116610 1.632 5.613 4.740 -0.1017 -0.5116 0.6254 20012TIP3 H216611 1.626 5.761 4.709 0.8469 -0.7923 -0.9883 20013TIP3 OH216612 3.616 8.987 0.976 0.1989 -0.6349 -0.2504 20013TIP3 H116613 3.563 9.042 0.919 -0.6626 0.5027 1.5675 20013TIP3 H216614 3.695 9.038 0.992 0.1907 -0.7101 0.0217 20014TIP3 OH216615 0.841 1.727 9.681 -0.3485 0.1485 -0.5167 20014TIP3 H116616 0.930 1.724 9.648 -0.5870 -0.2104 -1.1594 20014TIP3 H216617 0.786 1.709 9.604 -0.8836 -1.7656 0.2556 20015TIP3 OH216618 9.739 6.441 9.779 -0.2974 1.1640 -0.7335 20015TIP3 H116619 9.805 6.402 9.721 -1.1843 -2.1704 0.2884 20015TIP3 H216620 9.784 6.515 9.819 3.7073 -1.9127 1.2501 20016TIP3 OH216621 4.497 3.258 4.348 -0.4296 0.1597 -0.4156 20016TIP3 H116622 4.472 3.167 4.331 -1.6268 -0.1394 2.3890 20016TIP3 H216623 4.415 3.307 4.341 -0.2714 0.5876 0.5729 20017TIP3 OH216624 5.506 0.236 4.342 -0.6602 -0.0320 -0.0270 20017TIP3 H116625 5.488 0.263 4.432 1.0161 -0.7461 0.5581 20017TIP3 H216626 5.539 0.315 4.299 -0.4343 0.0442 0.2870 20018TIP3 OH216627 5.548 0.300 8.724 0.1396 -0.1662 -0.4463 20018TIP3 H116628 5.590 0.347 8.795 1.1531 -0.4187 -0.8629 20018TIP3 H216629 5.552 0.360 8.650 2.9549 -1.4335 -1.4557 20019TIP3 OH216630 3.704 1.959 0.238 -0.1607 -0.4141 0.2280 20019TIP3 H116631 3.725 2.049 0.215 1.2942 -0.8665 -0.3286 20019TIP3 H216632 3.690 1.961 0.333 1.7575 0.0745 0.5292 20020TIP3 OH216633 3.683 11.157 4.715 0.7778 0.2484 1.0625 20020TIP3 H116634 3.634 11.216 4.772 -0.4155 1.6288 -1.2132 20020TIP3 H216635 3.633 11.156 4.634 3.7995 0.6728 -0.9856 20021TIP3 OH216636 1.658 10.418 9.380 -0.3280 -0.0266 -0.6203 20021TIP3 H116637 1.656 10.389 9.289 -0.0538 0.8716 -0.9218 20021TIP3 H216638 1.611 10.502 9.379 -0.8599 -0.3105 0.1778 20022TIP3 OH216639 10.563 9.667 9.094 -0.7850 0.3835 0.4035 20022TIP3 H116640 10.571 9.684 9.188 -0.9626 0.8998 0.3319 20022TIP3 H216641 10.653 9.667 9.062 -0.5946 -1.5732 0.8563 20023TIP3 OH216642 6.218 10.702 11.231 0.3698 -0.6779 -0.1862 20023TIP3 H116643 6.176 10.641 11.292 1.4439 -0.7151 0.5413 20023TIP3 H216644 6.239 10.648 11.155 -0.0842 -0.8596 -0.1876 20024TIP3 OH216645 5.886 9.145 9.402 -0.1604 0.7440 -0.9581 20024TIP3 H116646 5.876 9.088 9.478 1.3480 2.7174 0.8437 20024TIP3 H216647 5.815 9.209 9.412 -0.4889 0.5083 -1.7293 20025TIP3 OH216648 8.500 5.506 9.671 -0.0730 0.0978 -0.1733 20025TIP3 H116649 8.483 5.588 9.624 2.1440 -0.2257 -1.6803 20025TIP3 H216650 8.413 5.474 9.695 -1.0989 1.9523 -1.1875 20026TIP3 OH216651 6.683 11.768 11.069 -0.6642 0.5467 -0.3940 20026TIP3 H116652 6.654 11.828 11.000 0.5682 1.6821 0.0303 20026TIP3 H216653 6.669 11.815 11.151 -1.7507 -0.6417 0.1398 20027TIP3 OH216654 10.301 5.905 1.941 -0.4013 -0.2211 0.4472 20027TIP3 H116655 10.368 5.863 1.887 -2.6945 -0.7831 -2.1733 20027TIP3 H216656 10.319 5.998 1.934 -0.2900 -0.3235 -0.8297 20028TIP3 OH216657 11.853 3.972 11.426 0.2635 -0.8129 -0.1015 20028TIP3 H116658 11.834 3.944 11.516 0.2752 -1.0477 -0.1713 20028TIP3 H216659 11.948 3.972 11.420 0.2625 -0.8488 -0.1276 20029TIP3 OH216660 10.607 7.404 8.288 0.1704 0.5856 -0.4335 20029TIP3 H116661 10.661 7.464 8.237 -0.0716 -0.7716 -2.3967 20029TIP3 H216662 10.523 7.403 8.243 -0.3018 -0.1206 0.4242 20030TIP3 OH216663 8.149 3.071 9.819 -0.4319 -0.3697 -0.1026 20030TIP3 H116664 8.219 3.032 9.871 0.1736 -0.1042 -0.7098 20030TIP3 H216665 8.110 3.137 9.877 -0.5057 -0.8500 0.4065 20031TIP3 OH216666 3.982 2.852 12.381 0.2953 0.0109 0.0830 20031TIP3 H116667 4.049 2.860 12.449 1.5680 1.1854 -1.2398 20031TIP3 H216668 3.900 2.847 12.429 1.0109 2.2990 1.7432 20032TIP3 OH216669 6.529 0.146 9.879 -0.3276 0.1741 0.5197 20032TIP3 H116670 6.597 0.126 9.944 1.0887 1.3387 -0.5066 20032TIP3 H216671 6.456 0.179 9.930 -0.2051 -1.2263 1.6829 20033TIP3 OH216672 5.680 0.843 -0.004 -0.6023 0.1608 0.1091 20033TIP3 H116673 5.772 0.848 0.022 -0.5663 -0.3455 0.0891 20033TIP3 H216674 5.631 0.876 0.071 -0.3841 0.8379 -0.0406 20034TIP3 OH216675 9.671 0.237 2.323 0.8860 -0.7233 0.5182 20034TIP3 H116676 9.682 0.332 2.310 -0.1710 -0.3232 2.3241 20034TIP3 H216677 9.651 0.204 2.235 1.1910 0.7206 -0.1367 20035TIP3 OH216678 8.799 11.111 10.967 0.2602 0.0793 -0.0956 20035TIP3 H116679 8.761 11.102 10.879 -1.2107 -1.1970 0.6413 20035TIP3 H216680 8.741 11.062 11.024 2.6909 -1.5084 1.2078 20036TIP3 OH216681 4.311 7.128 1.250 -0.2673 -0.7486 0.4320 20036TIP3 H116682 4.299 7.108 1.157 1.0746 0.9410 -0.1594 20036TIP3 H216683 4.242 7.191 1.269 -0.8688 -1.4825 0.7557 20037TIP3 OH216684 3.195 8.951 10.926 0.4907 0.2322 -0.1834 20037TIP3 H116685 3.287 8.944 10.898 0.2769 -3.1969 -0.5380 20037TIP3 H216686 3.145 8.942 10.845 -0.0997 -2.1055 0.3650 20038TIP3 OH216687 10.494 7.781 11.476 0.3427 -0.0594 0.0804 20038TIP3 H116688 10.549 7.852 11.508 0.2012 0.2810 -0.4210 20038TIP3 H216689 10.414 7.786 11.529 0.6144 -0.2765 0.5100 20039TIP3 OH216690 0.351 0.518 0.836 0.0660 0.2480 -0.0330 20039TIP3 H116691 0.276 0.473 0.797 -0.0757 -0.3787 0.9220 20039TIP3 H216692 0.376 0.463 0.910 1.7024 0.2654 -0.5450 20040TIP3 OH216693 8.327 6.352 3.958 0.0215 -0.2783 -0.1650 20040TIP3 H116694 8.322 6.396 3.873 -1.3904 -1.7891 -0.9187 20040TIP3 H216695 8.420 6.340 3.973 0.3609 1.2671 -0.7970 20041TIP3 OH216696 9.341 10.843 3.612 0.5467 0.2927 -0.1011 20041TIP3 H116697 9.255 10.876 3.636 1.3370 1.5107 1.2209 20041TIP3 H216698 9.402 10.890 3.670 1.9061 -2.2504 0.6802 20042TIP3 OH216699 2.426 6.755 1.145 0.2603 -0.2645 -0.2691 20042TIP3 H116700 2.397 6.846 1.146 -0.6006 -0.5224 -0.5351 20042TIP3 H216701 2.475 6.747 1.063 0.5049 0.0088 -0.1506 20043TIP3 OH216702 11.786 7.137 2.960 0.2584 -0.1482 -0.1710 20043TIP3 H116703 11.816 7.217 2.918 -1.0767 0.0352 -0.8180 20043TIP3 H216704 11.807 7.067 2.898 -0.8789 0.0179 -0.7756 20044TIP3 OH216705 0.074 10.949 10.620 -0.2733 -0.7248 -0.1953 20044TIP3 H116706 0.084 10.939 10.525 0.8278 0.7198 -0.2831 20044TIP3 H216707 0.037 10.866 10.649 -0.0767 -1.4349 -1.8098 20045TIP3 OH216708 9.702 6.100 8.821 0.4243 0.1620 0.3672 20045TIP3 H116709 9.790 6.128 8.795 0.3672 0.4265 0.4597 20045TIP3 H216710 9.662 6.069 8.740 0.4327 0.4973 0.2334 20046TIP3 OH216711 4.572 7.785 10.836 -0.3884 -0.3209 0.7164 20046TIP3 H116712 4.643 7.848 10.852 0.4397 -0.3223 -2.3404 20046TIP3 H216713 4.617 7.701 10.822 -0.9513 -0.3442 -1.1764 20047TIP3 OH216714 2.440 2.586 10.876 0.2498 -0.1863 0.3741 20047TIP3 H116715 2.373 2.524 10.905 0.0309 -0.4808 -0.7197 20047TIP3 H216716 2.427 2.663 10.932 -0.5838 -0.4845 0.6071 20048TIP3 OH216717 10.436 4.640 12.163 0.6484 -0.4330 0.2928 20048TIP3 H116718 10.443 4.676 12.074 0.1824 -1.2846 -0.1057 20048TIP3 H216719 10.526 4.617 12.186 1.0470 1.4545 0.7842 20049TIP3 OH216720 4.535 9.075 9.015 -0.1976 -0.4278 0.0202 20049TIP3 H116721 4.500 9.008 8.956 0.3587 -1.7664 1.1389 20049TIP3 H216722 4.629 9.075 8.997 -0.0508 -0.7105 0.7402 20050TIP3 OH216723 11.330 5.379 2.410 -0.3302 0.5740 -0.5795 20050TIP3 H116724 11.329 5.463 2.455 0.6541 0.7927 -0.9449 20050TIP3 H216725 11.372 5.319 2.472 -1.0709 0.3351 -0.3015 20051TIP3 OH216726 6.296 8.525 11.108 -0.2350 0.0458 0.3344 20051TIP3 H116727 6.378 8.490 11.142 -0.5179 -0.3991 0.5703 20051TIP3 H216728 6.263 8.457 11.049 1.1949 1.5910 -2.4082 20052TIP3 OH216729 6.053 7.897 8.676 0.0283 -0.0750 -0.2394 20052TIP3 H116730 5.978 7.861 8.722 1.4715 -0.5579 1.8466 20052TIP3 H216731 6.018 7.974 8.630 -1.2135 1.7207 3.3123 20053TIP3 OH216732 9.494 2.422 2.548 0.1641 0.3012 -0.3488 20053TIP3 H116733 9.420 2.457 2.498 1.3788 0.4696 -2.1247 20053TIP3 H216734 9.539 2.500 2.581 0.2475 0.2536 -0.3497 20054TIP3 OH216735 0.088 3.933 0.591 -0.1814 -0.0106 -0.0640 20054TIP3 H116736 0.172 3.965 0.558 0.0100 -0.7115 -0.2934 20054TIP3 H216737 0.088 3.840 0.568 -0.4807 -0.2943 1.0542 20055TIP3 OH216738 9.288 11.549 5.349 -0.0466 -0.6410 -0.5198 20055TIP3 H116739 9.224 11.516 5.285 0.8735 -0.1715 -1.7062 20055TIP3 H216740 9.363 11.576 5.297 1.1534 -1.1870 0.8504 20056TIP3 OH216741 10.747 9.418 9.866 0.5212 -0.3682 -0.3600 20056TIP3 H116742 10.666 9.453 9.830 0.9097 -0.9370 -1.8717 20056TIP3 H216743 10.728 9.326 9.882 0.5491 -0.2612 0.3127 20057TIP3 OH216744 0.144 4.721 2.859 0.8374 0.3546 -0.7744 20057TIP3 H116745 0.085 4.649 2.836 0.5014 0.3934 -0.0632 20057TIP3 H216746 0.089 4.799 2.860 0.2784 0.0504 2.3239 20058TIP3 OH216747 1.009 4.707 8.133 -0.2919 -0.0749 -0.1256 20058TIP3 H116748 0.998 4.781 8.072 2.4889 -0.0411 -0.6877 20058TIP3 H216749 0.923 4.698 8.174 -1.2538 2.2501 -1.4098 20059TIP3 OH216750 1.334 6.215 0.094 -0.2652 0.1065 0.1011 20059TIP3 H116751 1.404 6.202 0.030 -1.3562 0.4892 -1.2391 20059TIP3 H216752 1.379 6.236 0.175 1.1984 -1.1052 -0.3523 20060TIP3 OH216753 8.860 6.436 1.594 0.2048 -0.3055 0.5958 20060TIP3 H116754 8.862 6.522 1.635 -0.0389 -0.2499 0.4976 20060TIP3 H216755 8.771 6.404 1.610 0.0414 -0.2029 -0.0386 20061TIP3 OH216756 4.433 0.631 1.295 -0.2341 -0.4962 0.2965 20061TIP3 H116757 4.379 0.555 1.317 1.7360 -1.8828 0.5771 20061TIP3 H216758 4.433 0.633 1.199 -0.7239 -0.5404 0.2959 20062TIP3 OH216759 1.887 3.521 11.297 0.4655 0.3300 -0.2421 20062TIP3 H116760 1.889 3.429 11.324 2.4638 -0.4658 -2.7325 20062TIP3 H216761 1.793 3.541 11.289 -0.0405 -1.0003 1.7242 20063TIP3 OH216762 5.680 6.223 11.356 -0.2204 -0.6217 -0.0753 20063TIP3 H116763 5.698 6.181 11.272 -1.0668 0.6848 -0.9541 20063TIP3 H216764 5.692 6.154 11.421 -3.6761 -2.9204 -1.5798 20064TIP3 OH216765 0.716 9.464 2.081 -0.4735 -0.2844 0.5262 20064TIP3 H116766 0.623 9.488 2.088 -0.6913 -0.4745 -1.1269 20064TIP3 H216767 0.715 9.383 2.029 0.6233 -0.2419 0.4219 20065TIP3 OH216768 0.220 0.962 11.518 0.4097 -0.4219 0.0365 20065TIP3 H116769 0.230 0.936 11.609 -3.2933 0.1864 0.7904 20065TIP3 H216770 0.138 1.011 11.516 2.9217 4.3508 -2.7209 20066TIP3 OH216771 4.652 8.771 0.691 0.0623 0.1354 0.3905 20066TIP3 H116772 4.558 8.786 0.683 0.0521 0.3444 0.8672 20066TIP3 H216773 4.661 8.676 0.701 -0.3081 0.3017 2.8981 20067TIP3 OH216774 9.665 8.118 10.471 0.1043 -0.4241 0.4040 20067TIP3 H116775 9.644 8.211 10.462 -0.6415 -0.7911 -2.5536 20067TIP3 H216776 9.601 8.086 10.535 -0.4867 0.8463 0.4876 20068TIP3 OH216777 9.310 7.209 8.413 -0.7682 0.3319 -0.3345 20068TIP3 H116778 9.241 7.272 8.432 -1.2498 -0.1959 -0.2876 20068TIP3 H216779 9.343 7.234 8.327 -1.0815 0.5374 -0.3946 20069TIP3 OH216780 10.632 9.745 0.279 0.1258 -0.1855 0.4850 20069TIP3 H116781 10.682 9.681 0.330 0.1567 0.9433 1.9561 20069TIP3 H216782 10.554 9.762 0.333 -0.6627 -0.1374 -0.6312 20070TIP3 OH216783 8.821 5.006 11.403 -0.4067 0.6837 1.1342 20070TIP3 H116784 8.857 4.919 11.421 0.7703 1.1198 0.9934 20070TIP3 H216785 8.813 5.010 11.308 0.1245 0.9310 1.0922 20071TIP3 OH216786 9.444 7.364 8.929 0.1225 -0.3071 0.2254 20071TIP3 H116787 9.426 7.376 8.835 -0.6362 0.1563 0.4232 20071TIP3 H216788 9.495 7.441 8.953 -0.6274 0.1311 0.4320 20072TIP3 OH216789 1.076 7.270 1.425 -0.7356 -0.6363 -0.5862 20072TIP3 H116790 1.086 7.355 1.381 -0.7454 -0.8584 -1.0172 20072TIP3 H216791 1.102 7.206 1.359 -0.6267 -0.9639 -0.2245 20073TIP3 OH216792 11.100 10.876 2.874 -0.4486 0.0888 0.0895 20073TIP3 H116793 11.079 10.797 2.924 0.1748 -1.2983 -1.7474 20073TIP3 H216794 11.015 10.916 2.854 -1.0771 -2.0558 -1.9350 20074TIP3 OH216795 9.795 1.378 2.745 0.0986 -0.2978 0.2701 20074TIP3 H116796 9.716 1.383 2.691 -0.5885 0.3608 1.3170 20074TIP3 H216797 9.862 1.344 2.685 -1.0620 -1.2649 -0.5151 20075TIP3 OH216798 0.282 1.663 11.064 -0.0309 -0.1336 0.0866 20075TIP3 H116799 0.291 1.710 11.147 1.6245 1.7481 -1.0712 20075TIP3 H216800 0.233 1.724 11.008 0.6192 -0.5259 -0.9249 20076TIP3 OH216801 3.380 7.275 11.933 0.6222 0.0337 0.1121 20076TIP3 H116802 3.416 7.350 11.885 0.1411 0.9429 1.1436 20076TIP3 H216803 3.420 7.199 11.891 2.2610 0.9189 -0.0132 20077TIP3 OH216804 11.500 5.101 1.374 0.3237 -0.5286 0.0046 20077TIP3 H116805 11.453 5.182 1.394 -0.3269 -1.2288 1.3951 20077TIP3 H216806 11.450 5.061 1.303 1.1123 0.6527 -1.2703 20078TIP3 OH216807 8.615 5.346 0.725 -0.0508 0.0330 0.2150 20078TIP3 H116808 8.706 5.334 0.700 0.0319 1.1262 -0.0552 20078TIP3 H216809 8.582 5.257 0.738 0.3082 -0.5460 -2.3545 20079TIP3 OH216810 4.237 1.555 0.049 0.0630 -0.2368 -0.1876 20079TIP3 H116811 4.150 1.567 0.087 0.5093 1.3627 0.4131 20079TIP3 H216812 4.281 1.638 0.064 2.1703 -1.4601 0.7232 20080TIP3 OH216813 10.276 8.156 12.731 -0.7054 -0.2612 -0.4604 20080TIP3 H116814 10.204 8.219 12.733 1.3177 2.2367 0.5057 20080TIP3 H216815 10.337 8.187 12.799 1.2058 -2.3128 -1.1088 20081TIP3 OH216816 3.109 4.627 11.357 0.0773 -1.0155 -0.5044 20081TIP3 H116817 3.130 4.690 11.289 0.6629 0.3958 0.9176 20081TIP3 H216818 3.036 4.576 11.321 0.8722 -0.8410 -2.4567 20082TIP3 OH216819 4.679 6.932 2.445 0.1914 0.2712 0.4092 20082TIP3 H116820 4.645 7.003 2.499 0.7369 -1.0414 2.6211 20082TIP3 H216821 4.763 6.909 2.485 0.7637 -0.6066 -1.1918 20083TIP3 OH216822 1.470 9.435 12.269 -0.4592 -0.1754 0.0219 20083TIP3 H116823 1.554 9.442 12.224 0.2183 1.7346 1.4107 20083TIP3 H216824 1.459 9.342 12.286 0.6792 -0.6107 -1.4252 20084TIP3 OH216825 0.191 11.460 9.475 0.4517 0.6667 0.2657 20084TIP3 H116826 0.252 11.436 9.404 -0.2326 0.2224 -0.1895 20084TIP3 H216827 0.117 11.400 9.463 -0.6620 2.0460 0.0023 20085TIP3 OH216828 2.836 11.475 5.025 -0.4278 0.1726 0.3282 20085TIP3 H116829 2.796 11.561 5.011 0.9779 0.8959 0.4900 20085TIP3 H216830 2.931 11.493 5.022 -0.0306 -0.8303 3.2909 20086TIP3 OH216831 7.175 6.816 3.004 0.1886 0.0404 0.4590 20086TIP3 H116832 7.197 6.745 2.945 -1.9798 0.2598 -0.6997 20086TIP3 H216833 7.085 6.799 3.031 -1.5033 3.6319 -2.0275 20087TIP3 OH216834 4.850 7.371 0.406 0.6290 -0.0936 -0.0905 20087TIP3 H116835 4.893 7.310 0.466 -1.2581 0.7321 2.2865 20087TIP3 H216836 4.897 7.361 0.323 -0.0099 -5.3085 -0.1465 20088TIP3 OH216837 2.345 10.452 3.214 -0.3298 -0.0627 -0.0425 20088TIP3 H116838 2.256 10.420 3.202 0.0404 -1.6128 1.0014 20088TIP3 H216839 2.401 10.379 3.185 0.5901 0.6964 -0.2254 20089TIP3 OH216840 6.933 11.439 8.431 -0.1322 -0.0455 -0.6399 20089TIP3 H116841 6.884 11.429 8.513 -3.0990 -1.4849 -2.4209 20089TIP3 H216842 7.020 11.404 8.450 -1.0758 -1.3494 1.6084 20090TIP3 OH216843 2.638 8.291 8.820 0.3364 0.1814 0.1547 20090TIP3 H116844 2.597 8.209 8.793 0.8825 -0.1315 0.2633 20090TIP3 H216845 2.702 8.266 8.887 0.3051 0.7290 0.4012 20091TIP3 OH216846 11.710 2.410 8.994 0.2704 0.7376 -0.1525 20091TIP3 H116847 11.691 2.347 8.925 0.1994 -0.1769 0.6879 20091TIP3 H216848 11.805 2.404 9.006 0.2653 0.8105 -0.0726 20092TIP3 OH216849 1.769 8.600 0.201 -0.4792 -0.1047 0.4869 20092TIP3 H116850 1.844 8.659 0.203 -0.5973 0.1032 -0.4613 20092TIP3 H216851 1.694 8.657 0.181 -0.6729 -0.4998 0.0709 20093TIP3 OH216852 3.320 4.318 9.250 -0.8534 -0.0621 0.5028 20093TIP3 H116853 3.327 4.412 9.267 0.7899 0.1310 -0.9844 20093TIP3 H216854 3.249 4.289 9.308 -2.8415 2.4572 -0.4555 20094TIP3 OH216855 2.031 3.466 0.754 -0.2558 0.1853 0.1161 20094TIP3 H116856 2.033 3.469 0.850 -0.6832 1.8660 0.1017 20094TIP3 H216857 1.950 3.418 0.734 -1.0969 1.3546 0.6133 20095TIP3 OH216858 2.806 0.195 3.352 0.0113 -0.2018 0.3957 20095TIP3 H116859 2.772 0.231 3.271 0.0525 3.2654 1.7587 20095TIP3 H216860 2.894 0.232 3.360 1.6078 -3.5830 0.2460 20096TIP3 OH216861 4.586 5.074 3.915 -0.0137 -0.0446 -0.2124 20096TIP3 H116862 4.581 5.168 3.900 1.6475 0.1313 0.2127 20096TIP3 H216863 4.659 5.063 3.976 -0.5468 -1.5630 0.1973 20097TIP3 OH216864 8.127 8.602 1.174 -0.3472 0.2275 0.5526 20097TIP3 H116865 8.067 8.630 1.243 0.2139 1.0652 0.7194 20097TIP3 H216866 8.079 8.617 1.093 -0.1637 1.4757 0.6511 20098TIP3 OH216867 10.515 6.699 3.828 0.0510 -0.4641 0.0904 20098TIP3 H116868 10.516 6.620 3.775 -0.9467 -0.6692 0.3530 20098TIP3 H216869 10.542 6.670 3.915 -0.6110 -0.5782 0.2606 20099TIP3 OH216870 3.678 1.515 3.964 0.2881 -0.3177 0.0060 20099TIP3 H116871 3.746 1.574 3.932 0.4311 -0.8548 -0.6942 20099TIP3 H216872 3.598 1.543 3.918 0.2110 -0.2149 0.2039 20100TIP3 OH216873 8.853 7.405 4.470 -0.4170 -0.1190 -0.0054 20100TIP3 H116874 8.909 7.399 4.393 0.3075 -1.4368 0.5954 20100TIP3 H216875 8.775 7.354 4.448 -0.0065 -0.8857 0.2898 20101TIP3 OH216876 10.519 9.300 12.643 -0.2907 0.2158 -0.4132 20101TIP3 H116877 10.435 9.334 12.613 -0.4329 1.1157 0.9150 20101TIP3 H216878 10.572 9.379 12.657 0.2310 -0.2521 0.2981 20102TIP3 OH216879 7.264 8.227 3.690 -0.3698 0.0497 0.4356 20102TIP3 H116880 7.255 8.298 3.625 -0.3435 1.4654 1.9066 20102TIP3 H216881 7.339 8.176 3.659 0.4643 1.4537 0.0030 20103TIP3 OH216882 11.056 2.339 1.755 0.1651 -0.2143 -0.0229 20103TIP3 H116883 10.970 2.358 1.791 -0.9180 -0.9431 -2.0275 20103TIP3 H216884 11.102 2.292 1.824 -1.5304 -0.9621 0.6389 20104TIP3 OH216885 2.340 0.801 0.116 -0.0675 -0.4357 0.1183 20104TIP3 H116886 2.309 0.846 0.195 -2.3803 0.8652 -1.4285 20104TIP3 H216887 2.412 0.854 0.085 -1.2329 0.9183 -0.3652 20105TIP3 OH216888 8.484 11.403 2.215 0.1618 -0.1415 -0.0066 20105TIP3 H116889 8.437 11.479 2.249 0.7475 -0.0110 0.5193 20105TIP3 H216890 8.577 11.428 2.221 0.4481 -1.4278 1.4829 20106TIP3 OH216891 10.951 1.157 11.542 -0.1818 0.0578 -0.2797 20106TIP3 H116892 10.927 1.248 11.530 0.5969 0.6123 1.8991 20106TIP3 H216893 10.871 1.114 11.572 -0.9255 -0.3637 -2.6229 20107TIP3 OH216894 5.022 2.228 9.692 -0.2564 0.4214 0.2510 20107TIP3 H116895 4.986 2.317 9.696 -1.3429 -0.0387 1.6952 20107TIP3 H216896 4.946 2.172 9.676 0.2392 -0.3494 0.5234 20108TIP3 OH216897 8.542 4.582 12.598 0.1173 -0.2592 0.2785 20108TIP3 H116898 8.592 4.569 12.517 0.5209 1.4572 0.2241 20108TIP3 H216899 8.596 4.541 12.665 1.0474 0.5317 0.0383 20109TIP3 OH216900 11.238 10.310 10.976 0.1354 -0.5216 0.2439 20109TIP3 H116901 11.261 10.368 11.049 -2.6766 0.6472 0.3357 20109TIP3 H216902 11.244 10.365 10.898 1.2974 -1.2511 -0.2099 20110TIP3 OH216903 0.234 4.896 12.085 -0.5073 -0.8781 -0.6248 20110TIP3 H116904 0.180 4.841 12.141 -0.1310 0.6389 1.3774 20110TIP3 H216905 0.210 4.872 11.996 -1.9988 -2.5982 0.1845 20111TIP3 OH216906 10.483 1.116 3.278 0.0201 0.6573 0.4819 20111TIP3 H116907 10.455 1.150 3.193 1.9164 -0.5248 -0.7073 20111TIP3 H216908 10.433 1.035 3.289 1.1391 -0.2068 -0.4940 20112TIP3 OH216909 10.831 2.330 0.061 0.2728 0.5314 0.1052 20112TIP3 H116910 10.858 2.241 0.084 0.7015 0.3316 -1.0962 20112TIP3 H216911 10.912 2.379 0.052 0.0300 1.0915 0.9207 20113TIP3 OH216912 2.274 4.169 8.979 -0.6350 0.4297 -0.0831 20113TIP3 H116913 2.358 4.127 8.961 -0.6305 -0.3018 1.4211 20113TIP3 H216914 2.297 4.252 9.022 -0.6278 -0.5689 1.9727 20114TIP3 OH216915 3.782 6.066 4.135 0.3401 0.4161 0.1394 20114TIP3 H116916 3.850 6.020 4.183 -0.3419 0.4503 1.1716 20114TIP3 H216917 3.829 6.130 4.081 1.1119 0.5717 0.9759 20115TIP3 OH216918 6.771 5.975 1.285 0.2499 -0.5206 0.5601 20115TIP3 H116919 6.769 6.070 1.274 -1.4233 -0.4052 1.5306 20115TIP3 H216920 6.857 5.958 1.323 -0.3567 0.9514 2.7873 20116TIP3 OH216921 6.374 8.272 10.516 -0.1344 -0.2423 0.2667 20116TIP3 H116922 6.375 8.343 10.451 0.0551 0.9875 1.5567 20116TIP3 H216923 6.310 8.299 10.581 0.0798 -1.1697 0.8920 20117TIP3 OH216924 7.736 0.911 10.696 -0.3573 -0.0495 -0.1730 20117TIP3 H116925 7.770 0.893 10.608 1.0105 0.7070 0.1658 20117TIP3 H216926 7.759 1.003 10.712 -2.6876 0.5505 0.0734 20118TIP3 OH216927 8.106 8.142 3.242 -0.1554 0.1524 -0.0268 20118TIP3 H116928 8.057 8.222 3.223 -1.7301 -0.4142 1.3718 20118TIP3 H216929 8.195 8.172 3.257 -0.5665 1.5667 -0.2123 20119TIP3 OH216930 7.063 0.947 10.893 -0.0829 -0.3144 0.1813 20119TIP3 H116931 7.083 1.019 10.833 -0.5412 -0.7990 -0.5816 20119TIP3 H216932 7.028 0.990 10.971 0.4964 0.3323 0.0954 20120TIP3 OH216933 5.807 8.085 12.612 0.4254 -0.3666 -0.7867 20120TIP3 H116934 5.771 8.166 12.649 1.4610 -0.1550 -0.2168 20120TIP3 H216935 5.850 8.042 12.686 3.0450 0.3387 -1.8099 20121TIP3 OH216936 10.930 1.303 3.520 0.7190 0.4943 0.7434 20121TIP3 H116937 11.015 1.305 3.475 1.3099 -0.5465 1.7354 20121TIP3 H216938 10.933 1.222 3.572 -0.6120 0.7976 1.3332 20122TIP3 OH216939 10.787 11.882 0.404 0.6345 0.4924 0.7314 20122TIP3 H116940 10.833 11.948 0.351 -0.3839 0.7060 0.0820 20122TIP3 H216941 10.806 11.799 0.361 -0.0422 0.6455 0.1098 20123TIP3 OH216942 0.193 8.114 10.641 0.1754 -0.3191 -0.0183 20123TIP3 H116943 0.252 8.096 10.715 0.1306 1.4831 0.5017 20123TIP3 H216944 0.248 8.161 10.578 -0.3109 -0.0225 -0.2273 20124TIP3 OH216945 7.622 7.633 2.039 0.1059 -0.3131 0.1667 20124TIP3 H116946 7.626 7.729 2.040 3.6501 -0.3172 2.1151 20124TIP3 H216947 7.565 7.610 2.112 0.8363 0.3662 0.9777 20125TIP3 OH216948 8.726 1.411 3.067 0.1525 -0.2973 0.2864 20125TIP3 H116949 8.789 1.441 3.133 0.1474 -1.2268 0.7336 20125TIP3 H216950 8.779 1.361 3.004 -0.0372 -0.5607 0.3325 20126TIP3 OH216951 3.182 11.104 10.311 -0.7998 -0.2219 -0.0078 20126TIP3 H116952 3.105 11.048 10.298 -2.7317 2.1932 0.2218 20126TIP3 H216953 3.207 11.130 10.222 -1.7985 0.8462 -0.0099 20127TIP3 OH216954 5.486 8.803 10.739 0.3969 0.6278 0.3676 20127TIP3 H116955 5.565 8.802 10.684 -0.8961 0.0205 -1.5929 20127TIP3 H216956 5.439 8.882 10.713 0.6727 1.4145 2.0919 20128TIP3 OH216957 7.750 9.226 2.784 0.6270 0.4922 -0.1470 20128TIP3 H116958 7.750 9.303 2.842 0.9424 -0.1155 0.6795 20128TIP3 H216959 7.714 9.259 2.702 -0.4195 1.2447 0.5708 20129TIP3 OH216960 9.120 6.955 10.050 -0.0320 0.2514 -0.2286 20129TIP3 H116961 9.210 6.956 10.081 -0.1568 0.1295 0.1344 20129TIP3 H216962 9.096 7.047 10.043 1.9429 0.7271 -5.6503 20130TIP3 OH216963 6.591 3.224 0.747 0.0010 0.8815 0.1623 20130TIP3 H116964 6.654 3.239 0.676 -1.1558 2.1302 -0.6325 20130TIP3 H216965 6.550 3.141 0.726 0.8579 0.4091 0.3053 20131TIP3 OH216966 8.425 6.042 4.722 -1.0562 -0.2532 -0.1705 20131TIP3 H116967 8.501 6.030 4.780 -1.1990 -0.7256 -0.0755 20131TIP3 H216968 8.386 5.955 4.715 -2.4694 0.2476 0.9928 20132TIP3 OH216969 0.976 4.133 0.608 0.6005 1.1429 -0.4151 20132TIP3 H116970 1.046 4.180 0.563 0.6874 1.2484 -0.1689 20132TIP3 H216971 0.934 4.198 0.664 -0.3019 1.3050 -1.2597 20133TIP3 OH216972 0.606 8.310 11.390 0.3410 0.4611 -0.6099 20133TIP3 H116973 0.625 8.360 11.469 0.0661 0.9003 -0.8181 20133TIP3 H216974 0.654 8.228 11.401 -1.1406 -0.2687 0.8513 20134TIP3 OH216975 6.522 1.270 12.854 -0.2026 -0.7962 -0.1000 20134TIP3 H116976 6.435 1.246 12.885 -0.5879 1.2258 0.5455 20134TIP3 H216977 6.564 1.187 12.834 -1.7526 -1.9054 1.0006 20135TIP3 OH216978 6.912 9.917 0.699 -0.0616 -0.3837 0.2561 20135TIP3 H116979 6.947 9.850 0.758 0.7891 1.7113 2.2636 20135TIP3 H216980 6.979 9.985 0.696 -0.3673 -0.0780 -2.6896 20136TIP3 OH216981 0.837 7.507 12.713 -0.2882 -0.2945 -0.3445 20136TIP3 H116982 0.754 7.534 12.673 -1.2612 -0.0653 1.7085 20136TIP3 H216983 0.828 7.413 12.725 -0.4233 -0.2103 0.2324 20137TIP3 OH216984 10.666 9.907 12.325 -0.0553 0.1100 0.6039 20137TIP3 H116985 10.590 9.965 12.327 0.8129 1.2745 1.6517 20137TIP3 H216986 10.643 9.835 12.384 -1.8481 -1.6554 -2.0317 20138TIP3 OH216987 6.711 1.579 3.711 -0.2553 -0.1468 0.3238 20138TIP3 H116988 6.784 1.525 3.679 -1.3698 -0.5241 -1.7885 20138TIP3 H216989 6.738 1.669 3.692 0.2886 -0.1642 0.9734 20139TIP3 OH216990 1.942 8.495 1.864 1.0279 -0.2034 -0.0524 20139TIP3 H116991 1.868 8.528 1.812 0.1813 0.7064 1.6576 20139TIP3 H216992 1.940 8.548 1.944 2.5404 -1.2869 0.7370 20140TIP3 OH216993 11.172 9.645 2.698 0.1561 -0.1079 -0.2996 20140TIP3 H116994 11.262 9.678 2.701 0.1682 -0.1922 0.4919 20140TIP3 H216995 11.118 9.723 2.683 0.2102 0.2536 1.2645 20141TIP3 OH216996 3.299 4.380 9.802 -0.4819 -0.2476 -0.0406 20141TIP3 H116997 3.372 4.392 9.863 -1.8637 -2.4929 2.2121 20141TIP3 H216998 3.284 4.468 9.767 1.7088 0.7536 1.2696 20142TIP3 OH216999 7.145 2.300 8.357 -0.5389 0.2714 -0.2742 20142TIP3 H117000 7.230 2.258 8.369 -1.2455 -0.9769 0.6537 20142TIP3 H217001 7.159 2.364 8.288 1.3253 0.6176 0.3799 20143TIP3 OH217002 8.302 1.941 9.808 0.4354 -0.0622 -0.0090 20143TIP3 H117003 8.262 1.982 9.885 2.4757 0.9280 0.6076 20143TIP3 H217004 8.327 1.854 9.837 0.1139 -0.1260 0.0747 20144TIP3 OH217005 6.094 9.567 8.320 -0.6008 0.0700 -0.3260 20144TIP3 H117006 6.047 9.485 8.336 1.4004 -1.0068 0.3527 20144TIP3 H217007 6.063 9.626 8.389 -1.5594 -0.3033 -0.4162 20145TIP3 OH217008 4.385 6.125 11.348 -0.1020 -0.3006 -0.3741 20145TIP3 H117009 4.446 6.189 11.386 -1.2318 0.5467 0.0642 20145TIP3 H217010 4.437 6.045 11.340 1.3693 0.6780 -1.0055 20146TIP3 OH217011 4.209 1.302 9.842 0.6712 -0.5942 0.4419 20146TIP3 H117012 4.232 1.252 9.764 -1.7163 -0.5442 -0.3809 20146TIP3 H217013 4.229 1.393 9.819 -1.9890 -0.2706 -1.0776 20147TIP3 OH217014 3.872 5.582 2.999 -0.6976 -0.1958 0.1401 20147TIP3 H117015 3.788 5.572 2.955 -1.7789 0.2850 2.0149 20147TIP3 H217016 3.869 5.518 3.070 0.7047 -0.4622 -0.0157 20148TIP3 OH217017 3.363 0.415 10.134 -0.1879 -0.4918 -0.0110 20148TIP3 H117018 3.402 0.500 10.152 -1.1205 0.1446 -0.8618 20148TIP3 H217019 3.425 0.371 10.077 -0.5182 0.3536 -1.0393 20149TIP3 OH217020 7.191 10.419 9.395 -0.3255 0.0079 0.0401 20149TIP3 H117021 7.105 10.424 9.353 0.4072 -1.1516 -1.7417 20149TIP3 H217022 7.251 10.459 9.332 0.6100 -0.3381 0.6787 20150TIP3 OH217023 7.688 10.453 8.905 0.1269 -0.2764 0.0972 20150TIP3 H117024 7.701 10.366 8.944 0.8051 0.2447 1.0799 20150TIP3 H217025 7.604 10.447 8.860 0.5470 -1.6927 -0.5624 20151TIP3 OH217026 5.042 7.723 0.506 0.2134 -0.2317 0.0009 20151TIP3 H117027 4.961 7.679 0.481 -0.2461 1.5919 -2.0363 20151TIP3 H217028 5.109 7.686 0.448 1.0204 -1.9400 1.8609 20152TIP3 OH217029 10.537 1.668 3.994 -0.0698 0.1205 -0.4344 20152TIP3 H117030 10.591 1.745 3.978 -0.3706 0.4209 -0.0403 20152TIP3 H217031 10.516 1.673 4.088 1.9296 -1.7694 0.1853 20153TIP3 OH217032 5.500 0.263 11.398 0.3929 -0.3776 -0.0766 20153TIP3 H117033 5.587 0.279 11.361 -0.1369 0.5093 -1.0003 20153TIP3 H217034 5.457 0.206 11.333 0.0546 -0.2448 0.0294 20154TIP3 OH217035 3.536 1.150 12.180 0.3623 0.4249 0.0815 20154TIP3 H117036 3.616 1.101 12.199 -0.9093 -1.7267 0.1561 20154TIP3 H217037 3.556 1.240 12.209 3.0974 0.2507 -0.9165 20155TIP3 OH217038 0.098 5.005 10.704 -0.1366 0.3467 0.1617 20155TIP3 H117039 0.007 5.031 10.711 -1.1621 -2.6214 -0.6590 20155TIP3 H217040 0.108 4.935 10.768 2.3746 2.3007 2.1210 20156TIP3 OH217041 11.200 5.740 0.614 0.1339 0.0942 -0.0537 20156TIP3 H117042 11.251 5.785 0.682 -0.7726 -0.6879 1.1973 20156TIP3 H217043 11.221 5.648 0.626 2.2415 0.0969 -2.8151 20157TIP3 OH217044 8.063 8.753 11.639 0.1612 -0.3762 -0.2326 20157TIP3 H117045 8.008 8.813 11.687 -1.5396 -0.4270 -2.0125 20157TIP3 H217046 8.050 8.668 11.682 -0.6116 -0.2544 -0.2282 20158TIP3 OH217047 7.084 3.989 10.646 0.2220 0.1640 0.0819 20158TIP3 H117048 7.051 4.028 10.566 -0.1126 0.3994 0.3317 20158TIP3 H217049 7.168 3.950 10.621 -0.9252 -1.8022 -0.9318 20159TIP3 OH217050 8.699 1.238 8.787 0.1317 0.1587 0.0212 20159TIP3 H117051 8.751 1.318 8.773 0.5670 0.0436 0.9633 20159TIP3 H217052 8.641 1.235 8.710 0.1319 1.3610 -0.0555 20160TIP3 OH217053 10.461 4.537 11.614 0.2714 -0.0236 0.7946 20160TIP3 H117054 10.483 4.580 11.697 -0.0387 0.6735 0.5191 20160TIP3 H217055 10.399 4.596 11.572 -0.4260 -0.9026 0.5614 20161TIP3 OH217056 0.716 7.729 1.241 0.2332 0.1710 0.1880 20161TIP3 H117057 0.747 7.729 1.150 -2.5431 2.6234 -0.9056 20161TIP3 H217058 0.646 7.664 1.242 0.2139 0.1976 0.5893 20162TIP3 OH217059 10.104 4.802 3.625 0.1002 0.2260 0.1018 20162TIP3 H117060 10.077 4.713 3.651 1.3179 -0.2543 -0.2229 20162TIP3 H217061 10.190 4.813 3.665 0.4854 0.7976 -0.8661 20163TIP3 OH217062 0.726 4.065 12.903 -0.3698 0.2185 0.2671 20163TIP3 H117063 0.735 3.972 12.881 0.7808 0.3339 0.1814 20163TIP3 H217064 0.689 4.066 12.991 -1.6221 -0.2985 -0.2393 20164TIP3 OH217065 8.215 9.228 2.788 -0.0841 -0.4778 -0.2459 20164TIP3 H117066 8.278 9.283 2.741 -0.3265 -0.0690 -0.0941 20164TIP3 H217067 8.130 9.250 2.749 -0.1424 -0.9894 -0.4157 20165TIP3 OH217068 3.334 3.977 9.779 0.3591 0.3591 0.2878 20165TIP3 H117069 3.400 3.955 9.845 -0.3027 0.5965 1.0383 20165TIP3 H217070 3.345 3.910 9.711 1.4464 0.4672 0.3446 20166TIP3 OH217071 10.929 6.852 0.434 0.4389 -0.1619 0.1102 20166TIP3 H117072 10.875 6.929 0.417 0.6886 0.3001 1.3147 20166TIP3 H217073 10.875 6.798 0.492 1.1209 0.1285 1.0189 20167TIP3 OH217074 11.806 11.811 10.147 -0.3791 -0.2524 -0.4760 20167TIP3 H117075 11.728 11.808 10.091 -0.5202 0.4902 -0.3277 20167TIP3 H217076 11.808 11.725 10.190 -1.7426 0.0828 0.3432 20168TIP3 OH217077 2.701 6.607 2.556 -0.1644 0.0111 0.2668 20168TIP3 H117078 2.780 6.638 2.600 0.2352 -0.2968 -0.2214 20168TIP3 H217079 2.630 6.656 2.597 0.4841 2.0358 -0.8889 20169TIP3 OH217080 11.322 5.960 12.582 0.4183 0.0815 0.7132 20169TIP3 H117081 11.284 5.945 12.496 -0.1684 2.7854 0.3979 20169TIP3 H217082 11.276 5.900 12.640 -0.6863 -0.3048 -0.5320 20170TIP3 OH217083 11.141 5.441 9.208 0.1378 0.4865 0.3296 20170TIP3 H117084 11.107 5.382 9.141 -0.6032 0.9685 0.2714 20170TIP3 H217085 11.179 5.514 9.159 -0.3887 0.8304 0.4241 20171TIP3 OH217086 9.643 3.981 8.777 -0.2931 -0.2641 -0.1004 20171TIP3 H117087 9.719 4.000 8.723 -1.8162 1.9169 -1.6431 20171TIP3 H217088 9.651 3.888 8.798 1.8636 -0.5035 -1.6557 20172TIP3 OH217089 6.166 6.036 10.651 -0.3706 -0.1346 -0.0628 20172TIP3 H117090 6.106 6.107 10.672 0.7384 0.9213 -0.4068 20172TIP3 H217091 6.250 6.062 10.689 0.1862 -1.0134 -0.6355 20173TIP3 OH217092 6.634 5.602 0.468 0.1104 -0.6179 0.1836 20173TIP3 H117093 6.554 5.564 0.431 -0.1994 0.9248 -0.8260 20173TIP3 H217094 6.687 5.526 0.493 -1.7021 -1.7043 1.0396 20174TIP3 OH217095 2.959 3.076 4.732 0.1505 -0.4415 -0.3949 20174TIP3 H117096 2.923 2.990 4.709 -1.1843 0.4319 -1.7472 20174TIP3 H217097 2.921 3.096 4.818 0.4153 -1.1593 -0.1048 20175TIP3 OH217098 3.134 2.345 10.756 0.3282 0.4853 -0.2632 20175TIP3 H117099 3.178 2.430 10.761 0.0636 0.5627 1.2976 20175TIP3 H217100 3.192 2.291 10.702 1.5396 1.0561 0.4252 20176TIP3 OH217101 4.560 6.818 10.190 -0.4363 0.9902 -0.4151 20176TIP3 H117102 4.653 6.812 10.208 -0.8810 0.4321 1.9552 20176TIP3 H217103 4.554 6.820 10.094 1.8664 -1.2949 -0.6916 20177TIP3 OH217104 4.442 3.182 0.704 0.8203 0.2124 -0.2226 20177TIP3 H117105 4.350 3.160 0.691 -0.2343 3.7554 0.0610 20177TIP3 H217106 4.462 3.151 0.793 -0.4240 0.2223 0.0855 20178TIP3 OH217107 1.254 11.532 4.922 0.2947 -0.0566 -0.5076 20178TIP3 H117108 1.286 11.599 4.982 0.2452 -0.2241 -0.2929 20178TIP3 H217109 1.169 11.507 4.957 -0.5748 1.1623 -1.6800 20179TIP3 OH217110 10.638 7.825 10.912 0.2019 -0.1176 -0.3638 20179TIP3 H117111 10.679 7.760 10.855 -0.0501 1.4988 -2.5304 20179TIP3 H217112 10.703 7.840 10.981 1.7261 -0.2627 -1.6900 20180TIP3 OH217113 10.904 4.364 10.094 -0.1066 -0.6973 0.3875 20180TIP3 H117114 10.887 4.449 10.134 0.8154 -0.4966 0.3647 20180TIP3 H217115 10.853 4.365 10.013 1.0492 0.4509 -0.3727 20181TIP3 OH217116 9.154 3.653 7.623 -0.5124 -0.2532 -0.5050 20181TIP3 H117117 9.133 3.604 7.703 -0.9536 0.8936 0.1109 20181TIP3 H217118 9.179 3.740 7.654 1.1183 -0.3247 -1.5143 20182TIP3 OH217119 6.642 9.918 10.269 0.3990 0.7625 0.0962 20182TIP3 H117120 6.635 10.013 10.280 -0.2305 0.9311 -1.5553 20182TIP3 H217121 6.575 9.882 10.328 -2.5093 1.5981 -2.4468 20183TIP3 OH217122 8.303 4.624 9.481 0.2953 -0.2596 0.3609 20183TIP3 H117123 8.301 4.698 9.542 0.8438 -0.6359 0.8546 20183TIP3 H217124 8.305 4.664 9.394 2.2714 0.3894 0.6346 20184TIP3 OH217125 5.868 1.473 4.854 -0.2214 -0.1245 1.4217 20184TIP3 H117126 5.895 1.421 4.779 -0.2244 -0.6002 1.7440 20184TIP3 H217127 5.936 1.541 4.862 -1.2331 1.1332 -0.1666 20185TIP3 OH217128 10.911 9.216 2.932 0.1912 0.0348 -0.3097 20185TIP3 H117129 10.860 9.214 2.851 1.5611 -1.2052 -1.1827 20185TIP3 H217130 10.959 9.298 2.928 -1.0892 0.8474 0.1530 20186TIP3 OH217131 2.099 2.933 1.722 -0.2601 0.1956 -0.5492 20186TIP3 H117132 2.064 3.005 1.669 -3.3695 -0.2323 0.7281 20186TIP3 H217133 2.064 2.854 1.680 0.4913 -0.3801 -0.1002 20187TIP3 OH217134 7.566 0.898 11.576 -0.2059 0.5137 0.4760 20187TIP3 H117135 7.629 0.963 11.544 0.1048 0.0011 0.0205 20187TIP3 H217136 7.484 0.947 11.587 -0.4491 0.6590 -1.5256 20188TIP3 OH217137 4.342 6.084 8.439 0.2983 0.0244 -0.0722 20188TIP3 H117138 4.369 6.162 8.391 -0.3441 0.5862 0.4563 20188TIP3 H217139 4.390 6.013 8.398 -0.3468 0.4596 -1.6383 20189TIP3 OH217140 7.815 3.724 1.449 -0.2292 0.4205 0.3051 20189TIP3 H117141 7.889 3.782 1.430 0.0032 0.0281 -0.0107 20189TIP3 H217142 7.851 3.657 1.507 -0.1541 -0.1642 -0.3956 20190TIP3 OH217143 7.930 10.445 4.222 -0.2392 0.1974 0.1091 20190TIP3 H117144 8.000 10.484 4.169 -0.3079 -0.6665 -0.6399 20190TIP3 H217145 7.849 10.468 4.176 -0.3683 0.2017 0.3357 20191TIP3 OH217146 1.959 4.027 8.199 0.1463 -0.1975 0.2386 20191TIP3 H117147 1.996 3.984 8.122 2.1173 0.4342 0.7964 20191TIP3 H217148 2.001 3.985 8.274 -1.6648 -0.7336 1.0369 20192TIP3 OH217149 10.781 10.452 11.542 -0.0462 -0.0506 0.1916 20192TIP3 H117150 10.811 10.481 11.628 0.6836 -1.0014 0.2752 20192TIP3 H217151 10.719 10.519 11.514 -1.0411 -0.2006 1.8837 20193TIP3 OH217152 2.592 1.987 12.948 -0.0331 0.1364 0.4512 20193TIP3 H117153 2.626 2.076 12.955 0.8962 -0.2332 0.8305 20193TIP3 H217154 2.578 1.975 12.854 -0.9677 0.9590 0.4718 20194TIP3 OH217155 8.634 4.606 3.433 -0.3829 0.0644 0.6675 20194TIP3 H117156 8.713 4.567 3.471 0.3799 0.1025 -0.8242 20194TIP3 H217157 8.569 4.536 3.438 0.3571 -0.6966 -0.0063 20195TIP3 OH217158 2.377 10.833 11.757 -0.0350 -0.0306 -0.1390 20195TIP3 H117159 2.448 10.785 11.801 -1.0325 -0.8156 0.6672 20195TIP3 H217160 2.306 10.770 11.750 -1.6259 1.4615 1.4959 20196TIP3 OH217161 1.489 9.396 11.210 0.6186 -0.0335 -0.5810 20196TIP3 H117162 1.525 9.426 11.127 0.1679 -1.0349 -1.1557 20196TIP3 H217163 1.433 9.469 11.240 1.6715 0.7891 -0.5722 20197TIP3 OH217164 9.802 8.827 3.491 0.8404 0.3165 0.0199 20197TIP3 H117165 9.845 8.911 3.477 -2.1240 1.7797 -1.2939 20197TIP3 H217166 9.782 8.795 3.404 0.1450 -0.7604 0.5499 20198TIP3 OH217167 4.963 1.438 3.071 -0.0683 0.6053 0.1926 20198TIP3 H117168 4.888 1.450 3.129 -0.5491 0.7445 -0.4422 20198TIP3 H217169 4.926 1.394 2.994 0.6205 0.1210 0.1388 20199TIP3 OH217170 7.050 1.615 4.010 1.1430 0.9553 -0.0298 20199TIP3 H117171 7.011 1.550 4.069 -1.3570 1.5855 -0.8642 20199TIP3 H217172 7.111 1.664 4.065 0.5566 0.0890 1.4590 20200TIP3 OH217173 8.548 1.976 9.083 0.6806 -0.4009 0.6332 20200TIP3 H117174 8.597 1.901 9.048 -2.3180 -1.8760 -0.7713 20200TIP3 H217175 8.569 2.048 9.023 0.4036 -1.2617 -0.5321 20201TIP3 OH217176 4.567 0.151 8.655 -0.1389 -0.8046 -0.2807 20201TIP3 H117177 4.641 0.162 8.595 0.2367 -1.3276 0.0793 20201TIP3 H217178 4.504 0.099 8.605 -0.8995 0.8496 -1.1160 20202TIP3 OH217179 5.254 1.533 0.236 -0.1927 0.5094 -0.7363 20202TIP3 H117180 5.162 1.547 0.213 -0.3588 0.3832 -0.1535 20202TIP3 H217181 5.268 1.588 0.312 -0.0671 -0.2762 -0.1827 20203TIP3 OH217182 9.699 3.123 12.642 0.4686 0.5774 -0.6488 20203TIP3 H117183 9.695 3.055 12.708 -0.0748 1.1647 -0.0595 20203TIP3 H217184 9.777 3.174 12.664 0.1628 0.9088 -0.3103 20204TIP3 OH217185 9.481 6.501 2.265 0.4373 -0.1354 -0.1242 20204TIP3 H117186 9.465 6.480 2.357 1.3926 -0.0123 0.0820 20204TIP3 H217187 9.430 6.437 2.216 1.2011 -1.2444 0.4939 20205TIP3 OH217188 4.648 2.171 4.292 0.2995 -0.2715 0.0053 20205TIP3 H117189 4.676 2.107 4.226 0.8495 -1.4152 1.3027 20205TIP3 H217190 4.610 2.118 4.362 0.3567 0.8627 0.9155 20206TIP3 OH217191 2.144 1.903 3.425 -0.0128 0.0491 -0.4783 20206TIP3 H117192 2.134 1.815 3.461 -3.1260 0.3061 -0.4705 20206TIP3 H217193 2.112 1.961 3.494 0.5325 1.0889 -1.0690 20207TIP3 OH217194 2.692 5.264 1.787 -0.1145 0.3603 0.2613 20207TIP3 H117195 2.677 5.312 1.706 0.1373 1.8769 1.0814 20207TIP3 H217196 2.752 5.193 1.762 0.9220 1.5184 -0.6616 20208TIP3 OH217197 6.458 9.125 10.332 -0.2356 -0.0444 -0.2642 20208TIP3 H117198 6.390 9.118 10.399 -0.0558 0.5614 -0.0134 20208TIP3 H217199 6.518 9.052 10.352 -1.2938 -1.1740 -1.0624 20209TIP3 OH217200 10.926 9.871 11.378 0.0625 -0.3193 -0.4585 20209TIP3 H117201 11.006 9.829 11.348 -0.6522 -0.8291 -1.7391 20209TIP3 H217202 10.858 9.804 11.366 -0.8554 0.7109 -1.1885 20210TIP3 OH217203 6.845 2.795 10.000 0.5235 0.4425 -0.1702 20210TIP3 H117204 6.783 2.731 10.035 0.6974 0.3404 -0.0505 20210TIP3 H217205 6.859 2.856 10.073 0.0840 0.8186 -0.3971 20211TIP3 OH217206 6.251 10.362 9.324 0.4791 -0.2434 -0.4597 20211TIP3 H117207 6.244 10.295 9.393 -1.4925 0.6173 0.2461 20211TIP3 H217208 6.313 10.425 9.359 -1.4483 0.8537 1.2157 20212TIP3 OH217209 7.207 3.054 9.599 0.0503 0.0283 0.5904 20212TIP3 H117210 7.265 3.023 9.669 0.2224 -2.1938 -0.4280 20212TIP3 H217211 7.266 3.076 9.527 -0.2421 -0.1650 0.2888 20213TIP3 OH217212 0.176 5.428 3.724 0.2010 -0.2131 -0.0547 20213TIP3 H117213 0.089 5.461 3.744 0.1998 0.1194 -0.5747 20213TIP3 H217214 0.218 5.416 3.809 -1.3200 -3.1447 0.3916 20214TIP3 OH217215 10.901 3.170 1.275 0.4229 -0.5324 0.8504 20214TIP3 H117216 10.955 3.169 1.197 -0.7907 -1.4450 -0.0287 20214TIP3 H217217 10.960 3.143 1.346 1.4628 0.0115 0.2019 20215TIP3 OH217218 9.071 8.192 12.235 0.5328 0.0242 0.3861 20215TIP3 H117219 9.019 8.225 12.309 0.0939 0.1077 0.0414 20215TIP3 H217220 9.143 8.144 12.277 -0.5887 -1.2988 0.8580 20216TIP3 OH217221 10.925 1.963 3.168 0.2047 -0.0612 -0.0624 20216TIP3 H117222 10.906 1.998 3.081 -0.7650 0.3052 0.2811 20216TIP3 H217223 10.997 2.016 3.200 1.1272 -0.7371 -0.9596 20217TIP3 OH217224 11.657 7.062 3.715 -0.4028 0.5415 -0.2742 20217TIP3 H117225 11.594 7.036 3.648 -0.2729 -0.2833 -0.0905 20217TIP3 H217226 11.726 6.996 3.710 1.0974 2.1279 -1.3338 20218TIP3 OH217227 3.331 9.240 2.494 0.1048 0.3565 0.5199 20218TIP3 H117228 3.262 9.222 2.558 -0.5624 -1.4929 -0.6722 20218TIP3 H217229 3.356 9.155 2.459 0.1157 1.3297 -2.0470 20219TIP3 OH217230 3.111 1.174 4.445 -0.3160 -0.2534 0.3171 20219TIP3 H117231 3.190 1.228 4.438 0.3395 -1.2665 -0.3974 20219TIP3 H217232 3.122 1.126 4.527 0.4429 -1.3390 -0.4021 20220TIP3 OH217233 8.867 4.696 1.189 0.4433 0.7890 0.1721 20220TIP3 H117234 8.819 4.745 1.123 0.4813 0.7008 0.0789 20220TIP3 H217235 8.957 4.692 1.155 -0.0267 -1.3905 -0.9950 20221TIP3 OH217236 0.043 3.353 9.867 0.0420 -0.0428 -0.7684 20221TIP3 H117237 0.056 3.258 9.865 -0.5484 -0.1299 -0.6557 20221TIP3 H217238 0.127 3.389 9.894 0.1005 -0.5702 -0.2478 20222TIP3 OH217239 6.437 3.334 1.822 -0.9167 -0.5756 -0.6232 20222TIP3 H117240 6.360 3.277 1.811 0.1511 -1.8834 -1.7320 20222TIP3 H217241 6.511 3.280 1.793 0.2299 1.1937 -1.1506 20223TIP3 OH217242 3.552 2.808 7.788 0.3762 -0.3263 -0.4874 20223TIP3 H117243 3.461 2.780 7.781 -0.5752 1.1824 3.1138 20223TIP3 H217244 3.601 2.728 7.807 -0.5594 -0.8691 -0.3263 20224TIP3 OH217245 6.532 9.305 1.800 -0.9601 -0.3271 -0.0710 20224TIP3 H117246 6.560 9.364 1.729 -0.3018 -0.2870 0.2121 20224TIP3 H217247 6.445 9.335 1.824 -0.2537 1.1752 0.7328 20225TIP3 OH217248 9.480 11.230 3.955 -0.5302 0.5398 0.4251 20225TIP3 H117249 9.435 11.281 4.022 -2.7339 0.4106 -0.8612 20225TIP3 H217250 9.445 11.263 3.872 -1.7929 -2.6883 -0.4900 20226TIP3 OH217251 7.222 0.158 1.162 -0.4185 -0.6444 0.1522 20226TIP3 H117252 7.205 0.168 1.256 1.3973 -3.0670 0.8522 20226TIP3 H217253 7.276 0.234 1.139 -0.6631 -0.1591 1.1289 20227TIP3 OH217254 7.104 11.405 10.142 -0.2996 -0.1977 -0.2225 20227TIP3 H117255 7.177 11.344 10.154 0.9067 0.9649 -1.3963 20227TIP3 H217256 7.032 11.365 10.191 1.1099 -1.3705 1.0043 20228TIP3 OH217257 9.414 9.981 10.288 0.2717 0.8830 -0.3537 20228TIP3 H117258 9.509 9.990 10.292 0.2028 1.4052 2.5750 20228TIP3 H217259 9.381 10.069 10.308 -0.7704 0.3174 0.5469 20229TIP3 OH217260 11.765 2.263 2.967 -0.3987 -0.0438 -0.3556 20229TIP3 H117261 11.783 2.357 2.971 -1.5889 0.1883 -0.0917 20229TIP3 H217262 11.789 2.238 2.878 0.6643 0.3362 -0.1937 20230TIP3 OH217263 8.345 9.312 12.755 -0.1203 -0.3355 -0.2867 20230TIP3 H117264 8.420 9.335 12.809 -0.0269 0.0770 -0.5862 20230TIP3 H217265 8.280 9.381 12.772 -0.4443 -0.7010 -0.0120 20231TIP3 OH217266 1.014 3.882 0.289 -0.1095 -0.5277 0.0380 20231TIP3 H117267 0.926 3.843 0.297 -0.8449 0.9046 -0.7429 20231TIP3 H217268 1.048 3.846 0.208 -0.2187 -0.6160 0.0305 20232TIP3 OH217269 4.102 7.420 1.695 0.1744 -0.0604 -0.3805 20232TIP3 H117270 4.016 7.451 1.726 1.1073 0.6165 1.7364 20232TIP3 H217271 4.119 7.342 1.748 0.9594 -0.0542 -0.6185 20233TIP3 OH217272 5.602 4.959 1.572 -0.4593 0.0458 0.0875 20233TIP3 H117273 5.523 4.995 1.531 -0.8652 1.1393 1.7285 20233TIP3 H217274 5.570 4.884 1.623 -0.3988 0.2719 0.4652 20234TIP3 OH217275 0.523 10.338 9.409 -0.5607 -0.7780 -0.4467 20234TIP3 H117276 0.572 10.382 9.479 1.0325 -0.0114 -1.9729 20234TIP3 H217277 0.438 10.319 9.448 0.6197 -1.4293 2.0808 20235TIP3 OH217278 11.651 11.314 12.621 0.3121 0.2282 0.2455 20235TIP3 H117279 11.696 11.399 12.623 1.5807 -0.2863 -1.9776 20235TIP3 H217280 11.576 11.328 12.564 -0.6927 0.3474 1.5740 20236TIP3 OH217281 9.910 3.904 10.101 0.0204 0.6631 -0.0036 20236TIP3 H117282 9.925 3.994 10.131 -0.2716 0.4206 0.9012 20236TIP3 H217283 9.817 3.889 10.115 0.2720 -0.1510 0.9193 20237TIP3 OH217284 1.587 2.502 9.666 -0.6159 0.2950 0.0010 20237TIP3 H117285 1.671 2.545 9.683 -0.0767 -0.1210 -1.4674 20237TIP3 H217286 1.569 2.520 9.574 -0.9427 -1.6239 -0.3528 20238TIP3 OH217287 6.500 5.868 12.628 0.3016 -0.0333 -0.4643 20238TIP3 H117288 6.468 5.940 12.682 0.0372 -0.5927 0.1395 20238TIP3 H217289 6.503 5.904 12.540 1.9272 1.3128 0.0692 20239TIP3 OH217290 3.314 11.692 0.251 -0.2142 0.3169 0.0986 20239TIP3 H117291 3.289 11.736 0.331 0.8251 0.3149 0.4468 20239TIP3 H217292 3.352 11.760 0.196 1.3052 -0.0867 0.5991 20240TIP3 OH217293 6.445 2.414 9.936 -0.4931 -0.5726 0.0561 20240TIP3 H117294 6.489 2.418 9.851 0.0035 -0.3465 0.3189 20240TIP3 H217295 6.390 2.335 9.931 -0.5436 -0.5036 -0.5086 20241TIP3 OH217296 6.195 6.605 1.460 -0.3629 -0.2683 -0.3556 20241TIP3 H117297 6.156 6.519 1.476 -2.1680 0.5809 -0.0170 20241TIP3 H217298 6.131 6.667 1.492 1.7210 1.2229 1.1914 20242TIP3 OH217299 6.680 8.455 3.820 -0.5002 0.1114 -0.0671 20242TIP3 H117300 6.618 8.506 3.767 -0.4213 0.9663 0.6345 20242TIP3 H217301 6.642 8.368 3.824 1.1507 -1.0350 -4.3504 20243TIP3 OH217302 2.660 9.396 3.510 -0.5621 -0.1472 0.2369 20243TIP3 H117303 2.600 9.371 3.580 -0.9978 -0.8971 -0.3879 20243TIP3 H217304 2.605 9.400 3.432 -0.2559 1.6052 0.0900 20244TIP3 OH217305 3.256 1.721 12.581 0.4739 0.3250 -0.1589 20244TIP3 H117306 3.228 1.663 12.510 1.4020 0.9741 -1.0843 20244TIP3 H217307 3.304 1.791 12.537 0.4938 1.0979 1.0606 20245TIP3 OH217308 3.515 2.248 8.867 0.1051 -0.1151 -0.3773 20245TIP3 H117309 3.581 2.312 8.841 0.5516 -0.3068 0.2444 20245TIP3 H217310 3.551 2.164 8.839 -0.8836 -0.0526 -2.0004 20246TIP3 OH217311 9.966 3.075 0.682 0.7871 -0.7063 -0.5942 20246TIP3 H117312 9.958 2.994 0.633 -0.4225 -0.8267 -0.2288 20246TIP3 H217313 10.046 3.064 0.734 0.1720 -2.0359 0.1192 20247TIP3 OH217314 2.165 7.626 1.065 0.0254 -0.4669 -0.1519 20247TIP3 H117315 2.157 7.531 1.071 -1.8687 -0.3079 0.3253 20247TIP3 H217316 2.161 7.645 0.971 -2.6267 -0.6912 -0.1539 20248TIP3 OH217317 9.523 11.108 11.537 -0.5386 0.1440 0.2273 20248TIP3 H117318 9.614 11.139 11.534 0.0202 -1.2901 1.1579 20248TIP3 H217319 9.527 11.021 11.496 -2.1166 1.2980 -2.6799 20249TIP3 OH217320 1.239 2.118 12.423 -0.1576 0.0736 0.1950 20249TIP3 H117321 1.228 2.150 12.333 1.4567 0.0302 -0.0603 20249TIP3 H217322 1.304 2.048 12.414 -0.3956 -0.3024 1.3309 20250TIP3 OH217323 4.308 7.742 3.579 0.2566 0.2435 0.1496 20250TIP3 H117324 4.360 7.788 3.513 -1.8225 0.7954 -1.1715 20250TIP3 H217325 4.292 7.656 3.541 1.0971 -0.3310 1.0475 20251TIP3 OH217326 7.076 3.681 2.142 0.4164 0.4255 -0.2171 20251TIP3 H117327 7.017 3.755 2.156 0.5548 0.1891 1.9548 20251TIP3 H217328 7.160 3.710 2.178 1.4661 0.4401 -2.5012 20252TIP3 OH217329 1.898 8.702 9.712 0.1599 -0.5310 0.0909 20252TIP3 H117330 1.899 8.646 9.790 -1.4250 -0.7595 -0.0166 20252TIP3 H217331 1.809 8.693 9.677 0.9780 -0.8136 -2.0455 20253TIP3 OH217332 8.390 7.271 2.817 0.1435 0.2248 -0.1324 20253TIP3 H117333 8.412 7.355 2.777 -0.6073 0.2344 -0.5337 20253TIP3 H217334 8.342 7.294 2.896 -2.7165 0.1977 -1.7434 20254TIP3 OH217335 6.732 7.780 11.703 -0.2222 0.5235 0.2220 20254TIP3 H117336 6.815 7.739 11.677 -0.1404 0.1520 1.0661 20254TIP3 H217337 6.735 7.783 11.798 -1.1358 0.6168 0.2532 20255TIP3 OH217338 8.960 6.714 9.757 -0.3227 0.3093 0.0899 20255TIP3 H117339 9.000 6.738 9.840 0.4075 1.0026 -0.4539 20255TIP3 H217340 9.033 6.708 9.696 -1.0080 1.3726 -0.8635 20256TIP3 OH217341 1.727 8.845 1.838 0.2851 0.0456 0.0716 20256TIP3 H117342 1.668 8.889 1.777 -3.7754 -2.9014 1.4549 20256TIP3 H217343 1.724 8.753 1.813 1.7572 -0.6720 2.2594 20257TIP3 OH217344 9.592 0.767 9.550 -0.3149 0.0080 -0.0237 20257TIP3 H117345 9.670 0.763 9.495 -0.6901 0.8474 -0.6393 20257TIP3 H217346 9.572 0.860 9.556 -0.3673 -0.0762 1.4398 20258TIP3 OH217347 1.361 7.171 11.479 0.5989 0.2271 0.0666 20258TIP3 H117348 1.446 7.215 11.480 0.3196 0.7697 0.3716 20258TIP3 H217349 1.351 7.135 11.567 0.0582 1.0564 0.3520 20259TIP3 OH217350 2.378 11.210 8.451 0.4689 0.3452 -0.5557 20259TIP3 H117351 2.340 11.226 8.537 1.1180 -1.5791 0.1232 20259TIP3 H217352 2.424 11.292 8.431 -0.0253 0.9715 0.7220 20260TIP3 OH217353 6.420 6.923 8.325 -0.3137 -0.2390 0.3070 20260TIP3 H117354 6.509 6.912 8.290 -0.1490 -0.4986 0.7886 20260TIP3 H217355 6.427 6.997 8.385 -0.6495 0.3603 -0.3829 20261TIP3 OH217356 10.116 5.655 3.400 0.2011 0.0781 -0.2057 20261TIP3 H117357 10.178 5.689 3.464 -0.3428 0.1386 0.3019 20261TIP3 H217358 10.167 5.595 3.346 0.9084 0.8308 -0.3861 20262TIP3 OH217359 0.902 10.422 1.829 0.4349 -0.4228 -0.0246 20262TIP3 H117360 0.847 10.389 1.758 -1.8397 -0.2770 1.5467 20262TIP3 H217361 0.905 10.351 1.893 -0.2536 0.5162 1.1137 20263TIP3 OH217362 6.213 0.202 2.506 -0.1208 -0.0292 0.0858 20263TIP3 H117363 6.294 0.252 2.514 1.0211 -1.9060 1.0033 20263TIP3 H217364 6.229 0.122 2.557 -2.9623 0.0255 1.2533 20264TIP3 OH217365 11.572 11.107 13.003 0.1370 0.1350 0.5037 20264TIP3 H117366 11.592 11.102 12.910 1.8220 1.9953 0.6804 20264TIP3 H217367 11.488 11.062 13.013 0.0148 -0.2691 -1.8621 20265TIP3 OH217368 2.972 6.908 3.666 -0.4183 -0.2345 0.1664 20265TIP3 H117369 3.000 6.856 3.591 0.3610 0.0108 0.2801 20265TIP3 H217370 2.991 6.853 3.742 -0.3559 -0.1160 0.2371 20266TIP3 OH217371 0.619 0.297 9.880 -0.2732 -0.5682 0.1931 20266TIP3 H117372 0.685 0.350 9.926 0.2083 -0.2488 -0.8403 20266TIP3 H217373 0.619 0.331 9.790 -2.8114 0.3716 0.4508 20267TIP3 OH217374 3.288 2.480 2.125 -0.3727 -0.0103 -0.2618 20267TIP3 H117375 3.257 2.467 2.215 1.5426 -1.9630 0.1905 20267TIP3 H217376 3.350 2.553 2.132 -2.0598 1.5174 -0.5227 20268TIP3 OH217377 9.504 7.107 3.675 -0.2449 0.1068 -0.1165 20268TIP3 H117378 9.557 7.157 3.738 2.7185 -1.9875 -0.7213 20268TIP3 H217379 9.414 7.122 3.703 0.7984 0.6687 3.5669 20269TIP3 OH217380 2.936 0.446 12.425 -0.5913 -0.1628 -0.1901 20269TIP3 H117381 2.871 0.502 12.383 1.2842 1.7604 -0.7086 20269TIP3 H217382 3.020 0.476 12.389 0.8568 -0.4056 2.7434 20270TIP3 OH217383 11.039 3.075 2.857 0.3942 -0.2359 -0.2443 20270TIP3 H117384 10.978 3.007 2.885 1.0150 -0.3782 0.8188 20270TIP3 H217385 11.123 3.030 2.848 1.0904 0.5630 1.6310 20271TIP3 OH217386 0.462 10.763 0.382 -0.1324 0.1493 0.2317 20271TIP3 H117387 0.484 10.843 0.334 0.0328 1.2429 2.0357 20271TIP3 H217388 0.411 10.711 0.320 -1.8406 2.4605 -0.4248 20272TIP3 OH217389 7.768 8.931 0.362 0.1262 0.0622 -0.5044 20272TIP3 H117390 7.689 8.966 0.402 0.9193 -0.1657 1.4018 20272TIP3 H217391 7.783 8.985 0.284 -1.2630 0.8251 -0.2695 20273TIP3 OH217392 0.172 2.144 1.295 0.3508 0.0548 0.1816 20273TIP3 H117393 0.149 2.226 1.338 -0.5615 0.4585 -0.9989 20273TIP3 H217394 0.089 2.095 1.292 0.7172 -0.5735 0.1737 20274TIP3 OH217395 1.133 11.565 11.209 0.0148 -0.2540 0.3407 20274TIP3 H117396 1.074 11.521 11.271 -1.1010 0.6026 -0.0806 20274TIP3 H217397 1.116 11.521 11.126 -0.0930 0.0503 0.2026 20275TIP3 OH217398 4.928 7.890 0.859 0.7958 0.1805 -0.7634 20275TIP3 H117399 4.979 7.940 0.923 0.6454 -0.0841 -0.4342 20275TIP3 H217400 4.924 7.947 0.782 -0.5866 1.3008 0.0916 20276TIP3 OH217401 1.581 1.145 1.616 0.4399 0.1726 -0.0827 20276TIP3 H117402 1.542 1.058 1.613 1.1983 -0.1488 -1.3799 20276TIP3 H217403 1.532 1.191 1.684 -1.4108 -0.5745 -0.8480 20277TIP3 OH217404 4.940 0.877 0.127 0.3701 0.2465 -0.0780 20277TIP3 H117405 4.852 0.858 0.094 0.6550 0.9312 -1.2903 20277TIP3 H217406 4.931 0.873 0.222 -1.3403 1.8045 -0.1186 20278TIP3 OH217407 5.489 6.058 2.704 -0.0970 -0.1637 0.7647 20278TIP3 H117408 5.424 5.988 2.708 0.4047 -0.7716 -0.8588 20278TIP3 H217409 5.563 6.019 2.657 0.7283 1.0674 0.9861 20279TIP3 OH217410 0.050 3.067 3.469 0.1016 0.3232 -0.6130 20279TIP3 H117411 0.008 3.123 3.534 1.1843 -0.4967 0.8697 20279TIP3 H217412 0.014 2.980 3.484 -0.3263 0.2901 -1.7607 20280TIP3 OH217413 5.110 10.066 -0.022 -0.5973 -0.0876 -0.4416 20280TIP3 H117414 5.052 9.989 -0.014 0.2597 -0.6199 1.0371 20280TIP3 H217415 5.078 10.126 0.045 1.5176 -1.0767 1.5799 20281TIP3 OH217416 3.173 1.912 4.141 -0.6021 0.8686 0.3342 20281TIP3 H117417 3.193 1.998 4.179 0.9685 0.3711 0.7171 20281TIP3 H217418 3.256 1.882 4.104 -1.7565 0.7113 -2.3136 20282TIP3 OH217419 9.780 10.771 10.979 0.1377 -0.1333 -0.1277 20282TIP3 H117420 9.749 10.858 10.955 1.0645 0.6291 1.3094 20282TIP3 H217421 9.872 10.783 11.000 0.3571 -1.5331 -0.1638 20283TIP3 OH217422 8.904 4.746 2.225 -0.4461 0.0761 0.2486 20283TIP3 H117423 8.809 4.738 2.225 -0.4742 0.3767 0.4381 20283TIP3 H217424 8.935 4.665 2.266 -0.5643 -0.5385 -0.8659 20284TIP3 OH217425 2.002 10.539 0.075 0.0542 -0.2095 0.0259 20284TIP3 H117426 2.013 10.467 0.137 3.0446 -0.5319 -0.7195 20284TIP3 H217427 1.945 10.504 0.007 -0.5295 -1.0089 0.9016 20285TIP3 OH217428 7.133 9.286 9.066 -0.4762 0.0735 1.0475 20285TIP3 H117429 7.088 9.358 9.110 -2.0340 -0.0198 -0.3051 20285TIP3 H217430 7.179 9.327 8.993 0.4042 -0.0445 1.5172 20286TIP3 OH217431 4.673 11.781 2.912 -0.2510 -0.2494 0.0445 20286TIP3 H117432 4.668 11.721 2.986 0.3299 -0.4464 -0.0707 20286TIP3 H217433 4.755 11.828 2.924 0.4176 -1.0619 -1.0468 20287TIP3 OH217434 3.237 3.585 2.589 0.1630 0.2843 0.2752 20287TIP3 H117435 3.263 3.655 2.648 0.2704 0.6089 -0.1502 20287TIP3 H217436 3.194 3.521 2.645 2.1000 -0.4093 1.0606 20288TIP3 OH217437 3.756 9.597 12.981 0.7884 -0.0257 0.0051 20288TIP3 H117438 3.851 9.586 12.979 1.0607 1.6602 1.1904 20288TIP3 H217439 3.730 9.563 13.067 0.6984 1.8449 0.7508 20289TIP3 OH217440 1.048 9.986 11.170 -0.6722 -0.0941 -0.5144 20289TIP3 H117441 1.062 10.081 11.176 0.0194 -0.1995 -0.3497 20289TIP3 H217442 0.977 9.977 11.107 -0.5112 0.5212 -0.7982 20290TIP3 OH217443 2.074 9.929 1.594 0.5580 0.8615 -0.2952 20290TIP3 H117444 2.040 9.841 1.582 -0.3114 1.0843 0.4267 20290TIP3 H217445 2.107 9.954 1.507 -0.2012 0.2481 -0.7780 20291TIP3 OH217446 2.708 9.647 11.125 0.3496 0.1836 -0.4027 20291TIP3 H117447 2.619 9.681 11.127 -0.8791 -2.7819 1.8210 20291TIP3 H217448 2.760 9.712 11.173 -1.6697 -0.3259 2.7428 20292TIP3 OH217449 11.622 8.784 1.532 -0.8184 -0.3245 0.1618 20292TIP3 H117450 11.659 8.755 1.616 1.4874 -0.6688 -0.9000 20292TIP3 H217451 11.627 8.879 1.536 2.3914 -0.3124 -0.7233 20293TIP3 OH217452 2.433 3.281 0.305 0.2402 -0.1698 -0.0196 20293TIP3 H117453 2.454 3.235 0.386 -0.1883 -0.9941 -0.3711 20293TIP3 H217454 2.420 3.372 0.332 -2.8493 -0.9040 1.3569 20294TIP3 OH217455 1.750 2.948 1.615 -0.4925 1.0323 0.2398 20294TIP3 H117456 1.750 2.858 1.647 0.7107 0.1602 -2.0024 20294TIP3 H217457 1.658 2.975 1.619 -1.0265 -0.6297 0.0935 20295TIP3 OH217458 3.696 2.181 11.047 -0.1735 -0.2553 0.1712 20295TIP3 H117459 3.609 2.214 11.067 -0.1476 -0.9367 1.4742 20295TIP3 H217460 3.743 2.181 11.130 0.8940 -0.4252 -0.4052 20296TIP3 OH217461 3.964 11.125 3.978 -0.2796 0.3066 0.7461 20296TIP3 H117462 3.988 11.167 3.895 -0.1221 0.2095 0.7409 20296TIP3 H217463 3.888 11.174 4.010 0.3662 1.0849 1.1199 20297TIP3 OH217464 1.665 10.915 12.575 0.2922 0.8708 0.1497 20297TIP3 H117465 1.724 10.990 12.583 1.1233 0.3770 -1.0206 20297TIP3 H217466 1.675 10.886 12.484 -0.0027 -0.6506 0.5688 20298TIP3 OH217467 9.008 4.600 1.416 0.2354 0.4290 0.2116 20298TIP3 H117468 8.935 4.560 1.369 1.0717 -0.0767 -0.6871 20298TIP3 H217469 9.056 4.649 1.349 2.2198 -1.3950 0.1673 20299TIP3 OH217470 2.251 11.414 3.306 0.3848 -0.8562 -0.1367 20299TIP3 H117471 2.187 11.387 3.240 -0.2613 2.1581 -0.9268 20299TIP3 H217472 2.197 11.445 3.379 1.0241 -0.8837 0.3510 20300TIP3 OH217473 6.138 5.968 3.032 -0.3385 0.1052 0.6400 20300TIP3 H117474 6.193 5.927 2.965 -1.2883 -0.3747 0.1306 20300TIP3 H217475 6.191 5.966 3.111 0.6558 0.3151 -0.0026 20301TIP3 OH217476 9.533 0.032 10.549 -0.7205 -0.5225 0.0811 20301TIP3 H117477 9.463 -0.015 10.595 -1.0700 0.9459 1.1025 20301TIP3 H217478 9.604 0.038 10.613 -0.4707 -0.1405 -0.2263 20302TIP3 OH217479 6.667 3.684 0.682 -0.2042 0.7792 0.2338 20302TIP3 H117480 6.725 3.619 0.641 0.5997 -0.8419 3.5729 20302TIP3 H217481 6.726 3.753 0.711 0.0392 -0.3636 2.6864 20303TIP3 OH217482 11.580 7.767 12.523 -0.3052 0.2296 -0.3032 20303TIP3 H117483 11.498 7.813 12.542 -0.1516 1.0354 -1.4752 20303TIP3 H217484 11.636 7.784 12.599 -1.4953 -1.0760 0.9297 20304TIP3 OH217485 9.288 2.631 3.724 0.4946 0.2059 0.1914 20304TIP3 H117486 9.368 2.584 3.749 0.6813 0.3199 -0.1769 20304TIP3 H217487 9.270 2.690 3.797 0.1872 -0.5226 0.7118 20305TIP3 OH217488 9.357 1.962 9.115 -0.4983 0.0070 0.3928 20305TIP3 H117489 9.381 1.930 9.029 0.6228 0.0970 0.6591 20305TIP3 H217490 9.399 2.048 9.122 -2.0318 0.7976 0.3566 20306TIP3 OH217491 2.872 2.715 3.926 0.0986 -0.1016 -0.1015 20306TIP3 H117492 2.786 2.717 3.884 -0.4921 0.1985 1.0738 20306TIP3 H217493 2.871 2.790 3.986 0.4239 -1.2158 1.3410 20307TIP3 OH217494 4.556 1.559 8.612 -0.2852 0.0310 0.1434 20307TIP3 H117495 4.561 1.477 8.563 -0.0038 -1.5049 2.5878 20307TIP3 H217496 4.466 1.561 8.646 -0.2553 0.7031 0.1951 20308TIP3 OH217497 5.514 11.396 11.430 0.1581 -0.7439 0.7901 20308TIP3 H117498 5.442 11.374 11.489 0.5360 -5.0073 0.0047 20308TIP3 H217499 5.592 11.393 11.485 0.0107 1.8799 1.2421 20309TIP3 OH217500 10.544 5.924 9.496 0.0593 -0.2162 -0.3190 20309TIP3 H117501 10.570 5.994 9.436 1.2546 0.8855 1.3720 20309TIP3 H217502 10.622 5.868 9.503 1.0792 1.3167 2.3351 20310TIP3 OH217503 3.185 4.653 1.572 0.4733 0.2781 -0.2112 20310TIP3 H117504 3.140 4.568 1.575 -0.6472 0.8061 -1.0145 20310TIP3 H217505 3.222 4.657 1.484 0.1619 0.7897 -0.3214 20311TIP3 OH217506 11.440 3.033 10.459 -0.3076 -0.4726 0.1175 20311TIP3 H117507 11.377 2.984 10.512 0.2834 -1.9189 -0.4427 20311TIP3 H217508 11.410 3.124 10.463 0.4958 -0.2125 4.0433 20312TIP3 OH217509 9.575 5.949 11.926 -0.4341 0.4939 -0.3625 20312TIP3 H117510 9.609 5.871 11.883 1.8085 0.7201 0.8420 20312TIP3 H217511 9.511 5.916 11.989 0.1827 -0.3301 -0.1576 20313TIP3 OH217512 1.930 7.954 12.579 -0.1132 0.5717 -0.1471 20313TIP3 H117513 2.011 7.907 12.601 0.1033 0.3974 -1.2611 20313TIP3 H217514 1.874 7.941 12.655 -0.4683 -2.4269 -0.7741 20314TIP3 OH217515 9.377 7.911 1.421 -0.3574 0.5351 0.3612 20314TIP3 H117516 9.413 7.830 1.387 -0.5642 0.1944 0.9411 20314TIP3 H217517 9.434 7.933 1.496 -1.6359 -0.2994 1.6354 20315TIP3 OH217518 9.981 5.090 0.067 -0.3403 0.3649 0.0836 20315TIP3 H117519 9.893 5.119 0.042 -0.5566 -0.1264 0.2475 20315TIP3 H217520 10.020 5.060 -0.015 0.1492 1.7625 -0.2097 20316TIP3 OH217521 10.679 7.935 0.112 -0.8644 0.2544 -0.0071 20316TIP3 H117522 10.645 7.846 0.123 -1.2975 0.5456 1.2515 20316TIP3 H217523 10.710 7.959 0.199 1.7914 0.3605 -0.9078 20317TIP3 OH217524 7.538 9.943 10.674 0.0886 -0.5798 -1.0204 20317TIP3 H117525 7.496 9.861 10.649 -1.5452 0.2776 -1.2092 20317TIP3 H217526 7.492 10.010 10.624 -0.0677 0.6767 0.7357 20318TIP3 OH217527 1.493 5.662 11.057 -0.0049 0.2058 0.2433 20318TIP3 H117528 1.468 5.570 11.056 -1.6943 0.6283 -0.4809 20318TIP3 H217529 1.587 5.662 11.075 0.4219 -1.7497 -1.6323 20319TIP3 OH217530 8.374 6.195 9.125 0.0542 0.0166 0.1795 20319TIP3 H117531 8.328 6.112 9.117 -0.5878 0.5165 -2.1473 20319TIP3 H217532 8.461 6.172 9.159 -0.8858 -1.2765 1.8421 20320TIP3 OH217533 11.853 9.963 12.560 -0.5702 -0.3281 0.2570 20320TIP3 H117534 11.824 9.894 12.618 -0.0430 0.6309 1.7186 20320TIP3 H217535 11.949 9.959 12.563 -0.5166 0.8869 0.9339 20321TIP3 OH217536 8.834 2.260 8.744 0.2138 0.1005 -0.1270 20321TIP3 H117537 8.783 2.243 8.664 1.4023 1.0967 -1.1484 20321TIP3 H217538 8.884 2.339 8.724 0.3491 0.5283 1.7308 20322TIP3 OH217539 0.757 3.166 9.901 -0.6120 -0.3888 0.3466 20322TIP3 H117540 0.723 3.190 9.814 1.0192 -0.2072 -0.2691 20322TIP3 H217541 0.808 3.087 9.886 2.5979 1.4871 0.3829 20323TIP3 OH217542 1.527 0.461 2.824 -0.0433 0.2473 0.9011 20323TIP3 H117543 1.595 0.522 2.795 0.3853 -0.6144 0.0640 20323TIP3 H217544 1.544 0.380 2.775 -2.6563 0.4915 -0.5724 20324TIP3 OH217545 9.965 6.654 12.283 -0.1204 -0.4821 -0.0824 20324TIP3 H117546 9.882 6.682 12.322 -0.6650 0.1489 -1.6176 20324TIP3 H217547 10.008 6.604 12.352 -0.5368 1.4794 1.7059 20325TIP3 OH217548 4.072 10.890 10.883 -0.4313 0.8829 -0.3481 20325TIP3 H117549 4.146 10.928 10.931 0.6514 -2.6343 1.0992 20325TIP3 H217550 3.996 10.906 10.939 -0.3042 2.0174 -0.4617 20326TIP3 OH217551 4.332 11.574 9.197 -0.3348 0.4367 -0.7366 20326TIP3 H117552 4.270 11.501 9.202 0.7146 -0.8123 -3.9530 20326TIP3 H217553 4.279 11.649 9.169 -0.7756 -0.0240 -1.1366 20327TIP3 OH217554 3.275 4.235 4.037 0.0807 -0.6926 0.2929 20327TIP3 H117555 3.204 4.298 4.022 -1.4239 -1.8973 1.8541 20327TIP3 H217556 3.345 4.287 4.076 -0.7413 0.2055 0.6125 20328TIP3 OH217557 9.843 4.409 8.357 0.3189 0.4234 -0.1949 20328TIP3 H117558 9.763 4.460 8.370 0.7912 1.5924 -1.5321 20328TIP3 H217559 9.814 4.332 8.308 -0.1883 0.0923 0.6000 20329TIP3 OH217560 10.771 2.545 3.158 -0.1818 -0.2318 0.6689 20329TIP3 H117561 10.847 2.504 3.117 0.1935 1.0104 0.0667 20329TIP3 H217562 10.698 2.527 3.098 -0.0654 -0.2373 0.5281 20330TIP3 OH217563 6.120 11.863 0.519 -0.2974 0.5126 -0.0014 20330TIP3 H117564 6.080 11.929 0.462 0.0408 0.4861 -0.2740 20330TIP3 H217565 6.193 11.828 0.467 0.7150 1.2737 0.8597 20331TIP3 OH217566 7.492 8.076 9.943 0.2299 -0.0330 0.3034 20331TIP3 H117567 7.529 8.008 9.998 1.6802 -1.0495 -1.8036 20331TIP3 H217568 7.405 8.043 9.919 1.2637 -1.6599 -1.4322 20332TIP3 OH217569 7.968 8.685 11.187 -0.2981 -0.1923 0.9932 20332TIP3 H117570 7.956 8.634 11.106 1.9714 -0.7581 0.9193 20332TIP3 H217571 7.883 8.725 11.203 -1.6656 -2.4535 -0.0337 20333TIP3 OH217572 1.141 6.489 12.515 -0.0678 0.1070 0.9680 20333TIP3 H117573 1.213 6.430 12.537 -1.3817 -2.0909 -0.3550 20333TIP3 H217574 1.067 6.459 12.569 -1.0540 -0.1805 -0.4985 20334TIP3 OH217575 2.145 11.669 4.192 0.2251 0.1014 0.0390 20334TIP3 H117576 2.074 11.724 4.158 -1.0356 0.4855 2.9704 20334TIP3 H217577 2.100 11.598 4.238 1.8291 -1.7296 -1.0907 20335TIP3 OH217578 8.645 4.909 0.288 0.4459 0.7743 0.0490 20335TIP3 H117579 8.550 4.905 0.303 0.3473 1.2646 -0.4111 20335TIP3 H217580 8.654 4.922 0.194 1.0139 -0.5028 -0.0902 20336TIP3 OH217581 2.634 2.759 3.687 0.2961 0.6466 -0.7200 20336TIP3 H117582 2.597 2.698 3.624 -1.6269 -2.5215 2.9996 20336TIP3 H217583 2.577 2.836 3.683 -0.3408 0.1266 -2.1677 20337TIP3 OH217584 3.218 11.360 0.455 0.4236 0.0211 -0.4706 20337TIP3 H117585 3.169 11.423 0.507 0.5683 1.1166 -1.6281 20337TIP3 H217586 3.309 11.390 0.461 0.3215 0.7478 -2.1176 20338TIP3 OH217587 1.576 3.095 10.435 -0.3666 0.4674 -0.7747 20338TIP3 H117588 1.509 3.029 10.421 1.0643 -1.0550 -0.8047 20338TIP3 H217589 1.631 3.060 10.506 0.1496 1.8692 -0.4297 20339TIP3 OH217590 11.351 11.875 2.434 -0.0551 0.3731 -0.6870 20339TIP3 H117591 11.380 11.788 2.461 0.9331 1.1680 0.9254 20339TIP3 H217592 11.256 11.866 2.422 0.2024 -1.2162 -1.8111 20340TIP3 OH217593 2.423 0.711 11.070 0.6869 -0.4880 0.2811 20340TIP3 H117594 2.400 0.803 11.063 -2.4368 -0.9987 2.1152 20340TIP3 H217595 2.490 0.708 11.138 1.6960 0.4509 -0.6129 20341TIP3 OH217596 2.210 9.865 10.049 -0.1287 0.2003 0.6054 20341TIP3 H117597 2.178 9.786 10.006 0.1642 0.6865 -0.5260 20341TIP3 H217598 2.305 9.856 10.047 0.0903 1.9503 -2.3175 20342TIP3 OH217599 1.649 1.350 2.464 0.1842 -0.0255 0.4291 20342TIP3 H117600 1.557 1.346 2.490 -0.1133 1.3581 -0.3153 20342TIP3 H217601 1.654 1.293 2.387 0.2320 -1.0779 1.1987 20343TIP3 OH217602 10.841 0.694 0.505 -0.6917 -0.0547 -0.2938 20343TIP3 H117603 10.825 0.727 0.594 -2.2864 2.9944 -1.5420 20343TIP3 H217604 10.936 0.696 0.495 -0.5416 0.3931 1.0630 20344TIP3 OH217605 7.503 8.165 2.023 0.0322 0.0123 0.1931 20344TIP3 H117606 7.508 8.244 1.968 -0.6974 0.1143 0.2645 20344TIP3 H217607 7.460 8.194 2.103 -0.5666 -0.5279 0.0789 20345TIP3 OH217608 1.874 4.040 11.928 -0.4665 0.7529 0.0208 20345TIP3 H117609 1.816 4.023 11.855 -1.3072 0.3743 0.7531 20345TIP3 H217610 1.900 3.953 11.959 -1.2527 0.8580 1.0342 20346TIP3 OH217611 6.133 4.103 3.945 0.2376 0.2668 -0.5048 20346TIP3 H117612 6.183 4.052 4.008 1.5760 1.8257 -0.2352 20346TIP3 H217613 6.075 4.040 3.903 0.3028 -1.0627 1.2934 20347TIP3 OH217614 3.848 7.365 12.389 -0.3604 0.4014 0.0867 20347TIP3 H117615 3.822 7.361 12.297 0.1857 -0.3437 -0.0468 20347TIP3 H217616 3.907 7.290 12.400 1.5157 1.8747 0.4476 20348TIP3 OH217617 1.664 2.664 12.669 -0.2471 -0.4299 0.1542 20348TIP3 H117618 1.603 2.717 12.617 -1.3347 -1.2751 0.5284 20348TIP3 H217619 1.735 2.643 12.608 0.0344 1.1205 -0.1042 20349TIP3 OH217620 2.884 9.461 12.165 0.5254 0.0864 -0.3883 20349TIP3 H117621 2.911 9.398 12.098 -2.0553 -0.9319 -0.5970 20349TIP3 H217622 2.818 9.414 12.216 -0.2011 2.0695 0.5844 20350TIP3 OH217623 6.442 1.810 12.201 -0.4900 0.2211 0.1798 20350TIP3 H117624 6.449 1.855 12.285 -0.9812 -0.8661 0.8296 20350TIP3 H217625 6.371 1.747 12.213 2.7211 -3.7567 0.8460 20351TIP3 OH217626 10.461 7.341 3.405 -0.2962 0.7941 -0.4143 20351TIP3 H117627 10.531 7.308 3.462 -1.2178 0.0570 0.3260 20351TIP3 H217628 10.507 7.385 3.334 0.9136 0.6397 0.2458 20352TIP3 OH217629 1.914 2.016 1.880 0.0698 -0.0944 -0.1322 20352TIP3 H117630 1.964 2.098 1.878 -0.0242 0.1856 3.0517 20352TIP3 H217631 1.981 1.948 1.886 0.1392 -0.3235 -2.5276 20353TIP3 OH217632 11.308 3.531 3.665 -0.0802 -0.1107 0.2664 20353TIP3 H117633 11.337 3.614 3.627 -2.5405 0.8168 0.2237 20353TIP3 H217634 11.310 3.546 3.759 -0.9342 0.1852 0.2482 20354TIP3 OH217635 10.520 8.144 1.615 -0.2632 0.1681 -0.7761 20354TIP3 H117636 10.452 8.156 1.681 0.7619 -0.8265 0.5089 20354TIP3 H217637 10.533 8.232 1.578 0.6710 1.2899 1.9234 20355TIP3 OH217638 7.322 3.046 3.945 0.0758 -0.3894 -0.1137 20355TIP3 H117639 7.260 2.980 3.913 -2.5982 0.6980 2.3175 20355TIP3 H217640 7.279 3.129 3.925 1.4277 0.4653 0.4578 20356TIP3 OH217641 1.325 8.649 8.242 0.2306 0.1047 0.0657 20356TIP3 H117642 1.400 8.599 8.273 -0.0399 0.2173 0.9305 20356TIP3 H217643 1.259 8.639 8.311 -0.6231 -0.1602 -0.7648 20357TIP3 OH217644 7.524 9.310 4.251 0.8186 0.1588 0.0123 20357TIP3 H117645 7.585 9.353 4.311 0.6593 0.3206 0.0585 20357TIP3 H217646 7.438 9.332 4.284 0.7206 -1.1131 0.6928 20358TIP3 OH217647 5.696 8.437 11.622 -0.0883 0.2736 -0.4161 20358TIP3 H117648 5.719 8.345 11.615 0.4225 0.4273 -0.9106 20358TIP3 H217649 5.781 8.483 11.620 -0.3747 0.7983 -1.1153 20359TIP3 OH217650 3.019 0.243 2.657 -0.3300 0.2146 0.0875 20359TIP3 H117651 2.967 0.321 2.635 -0.7888 0.3041 1.3688 20359TIP3 H217652 3.108 0.265 2.629 -0.6315 0.8213 -0.4274 20360TIP3 OH217653 1.114 7.907 1.521 0.3624 0.7344 0.7687 20360TIP3 H117654 1.099 7.888 1.614 1.5214 0.7098 0.9693 20360TIP3 H217655 1.069 7.836 1.474 -1.7907 1.7368 1.2103 20361TIP3 OH217656 5.393 5.439 11.678 -0.1256 -0.0900 0.2793 20361TIP3 H117657 5.453 5.488 11.622 -1.8857 0.9547 -0.7874 20361TIP3 H217658 5.410 5.347 11.658 0.5479 0.2162 -0.6162 20362TIP3 OH217659 4.579 4.338 4.287 -0.1936 -0.0687 0.1165 20362TIP3 H117660 4.622 4.422 4.271 -0.2707 -0.1236 -0.4009 20362TIP3 H217661 4.485 4.357 4.280 -0.1876 -0.4444 -1.3474 20363TIP3 OH217662 6.533 6.398 2.005 0.7505 -1.5270 0.0607 20363TIP3 H117663 6.556 6.454 1.931 2.2287 0.9955 2.2432 20363TIP3 H217664 6.438 6.408 2.014 0.9160 0.5137 0.1881 20364TIP3 OH217665 5.449 7.158 10.834 0.2947 0.1640 -1.0812 20364TIP3 H117666 5.493 7.166 10.750 0.3900 0.6180 -0.9940 20364TIP3 H217667 5.356 7.174 10.813 0.2944 0.0981 -1.1292 20365TIP3 OH217668 11.099 9.992 2.974 0.0273 0.0779 -0.7843 20365TIP3 H117669 11.007 9.966 2.973 -0.0549 0.2047 0.8374 20365TIP3 H217670 11.111 10.041 2.892 -0.7585 -1.7891 -2.0760 20366TIP3 OH217671 9.298 9.486 12.156 -0.0067 -0.4521 -0.1102 20366TIP3 H117672 9.290 9.393 12.134 -0.8731 -0.5210 0.4449 20366TIP3 H217673 9.213 9.523 12.133 -0.1823 -0.1003 1.0406 20367TIP3 OH217674 0.875 1.817 3.325 0.2578 -0.3444 -0.3196 20367TIP3 H117675 0.921 1.828 3.242 1.5776 -0.1098 0.4184 20367TIP3 H217676 0.901 1.892 3.378 0.9252 -1.4422 0.9737 20368TIP3 OH217677 3.418 0.839 12.445 0.7229 0.2363 -0.2180 20368TIP3 H117678 3.351 0.825 12.378 0.7645 1.3944 -0.5207 20368TIP3 H217679 3.491 0.784 12.417 0.7636 0.7571 -1.1816 20369TIP3 OH217680 3.340 11.765 3.890 0.0138 -0.2463 0.2685 20369TIP3 H117681 3.383 11.734 3.810 0.2438 -1.0827 0.6971 20369TIP3 H217682 3.327 11.685 3.942 0.4065 0.3536 1.3145 20370TIP3 OH217683 2.537 0.379 11.208 0.5536 -0.4255 0.0790 20370TIP3 H117684 2.580 0.437 11.271 0.1830 -0.5470 0.4507 20370TIP3 H217685 2.596 0.377 11.132 0.8506 -0.0290 0.2967 20371TIP3 OH217686 0.411 9.420 9.466 -0.4882 -0.4648 0.1619 20371TIP3 H117687 0.493 9.371 9.460 0.9864 1.8795 -0.0712 20371TIP3 H217688 0.345 9.354 9.488 1.3330 -2.5276 -0.2285 20372TIP3 OH217689 3.501 1.071 2.970 -0.1780 -0.2610 0.6333 20372TIP3 H117690 3.491 1.033 3.057 0.2006 -0.8126 0.4448 20372TIP3 H217691 3.412 1.080 2.937 -0.2704 -2.8124 -0.0642 20373TIP3 OH217692 4.265 5.300 1.005 -0.0509 0.2915 -0.0720 20373TIP3 H117693 4.346 5.336 1.040 -0.5022 0.0912 1.2614 20373TIP3 H217694 4.289 5.214 0.971 0.1970 -0.0418 0.9118 20374TIP3 OH217695 11.544 2.547 12.441 0.0172 -0.1042 -0.7005 20374TIP3 H117696 11.579 2.532 12.353 0.0937 -2.5683 -0.3141 20374TIP3 H217697 11.486 2.622 12.431 0.2322 -0.1573 -2.7949 20375TIP3 OH217698 4.902 9.962 1.467 -0.1628 0.2748 0.0514 20375TIP3 H117699 4.834 9.939 1.403 -0.1594 0.9483 -0.2057 20375TIP3 H217700 4.899 9.891 1.532 -0.8385 0.0908 -0.1689 20376TIP3 OH217701 9.125 11.724 12.837 1.0303 -0.1005 -0.9354 20376TIP3 H117702 9.084 11.643 12.869 1.9497 -0.3139 -0.2631 20376TIP3 H217703 9.126 11.715 12.742 0.6613 -0.6453 -0.8903 20377TIP3 OH217704 8.188 7.254 9.146 0.2241 0.4997 0.4006 20377TIP3 H117705 8.276 7.217 9.140 -0.1181 -0.5237 1.4749 20377TIP3 H217706 8.181 7.311 9.069 0.5706 -2.0735 -1.6783 20378TIP3 OH217707 9.637 9.597 11.095 0.0891 -0.2009 -0.7064 20378TIP3 H117708 9.610 9.543 11.021 0.6433 -2.2200 0.4797 20378TIP3 H217709 9.726 9.626 11.073 0.2963 -0.8905 -0.7969 20379TIP3 OH217710 8.456 6.060 4.424 0.1770 0.4892 -0.1374 20379TIP3 H117711 8.447 6.042 4.518 -2.1344 0.9242 -0.2178 20379TIP3 H217712 8.512 5.990 4.391 0.3353 -0.1505 1.4204 20380TIP3 OH217713 7.697 7.073 1.620 -0.0007 0.4016 -0.1673 20380TIP3 H117714 7.619 7.092 1.672 0.8294 -2.0934 2.1978 20380TIP3 H217715 7.664 7.046 1.534 -1.8164 -1.1625 0.9613 20381TIP3 OH217716 8.830 8.694 11.760 -0.1978 0.0042 -0.2082 20381TIP3 H117717 8.836 8.628 11.828 -0.6551 -0.0973 -0.2622 20381TIP3 H217718 8.740 8.686 11.727 0.1729 -0.2964 -1.1717 20382TIP3 OH217719 11.262 1.490 10.629 -0.3033 -0.1192 0.1347 20382TIP3 H117720 11.243 1.548 10.556 1.8187 0.0032 -0.3720 20382TIP3 H217721 11.275 1.548 10.704 -0.5249 -0.1006 0.1577 20383TIP3 OH217722 6.607 10.104 3.112 0.2529 -0.5191 0.8032 20383TIP3 H117723 6.596 10.115 3.207 -0.6469 -0.0737 0.6613 20383TIP3 H217724 6.518 10.089 3.080 0.7484 -2.4252 0.2264 20384TIP3 OH217725 4.221 9.586 9.163 -0.1740 -0.0866 -0.0558 20384TIP3 H117726 4.295 9.543 9.119 -0.9795 -0.8511 -0.6868 20384TIP3 H217727 4.144 9.555 9.116 -0.9562 0.1569 1.0471 20385TIP3 OH217728 7.838 0.898 11.019 -0.1967 -0.0679 0.6025 20385TIP3 H117729 7.749 0.889 11.053 -0.3415 -0.7486 0.0536 20385TIP3 H217730 7.828 0.952 10.941 -0.1725 -0.4405 0.3429 20386TIP3 OH217731 9.881 2.143 1.992 -0.1775 -0.1217 0.0648 20386TIP3 H117732 9.867 2.058 1.950 -0.7137 0.2071 -0.4263 20386TIP3 H217733 9.855 2.129 2.083 1.7101 -1.0472 0.5156 20387TIP3 OH217734 11.063 1.768 3.456 0.3252 -0.0561 -0.1574 20387TIP3 H117735 10.969 1.758 3.470 -0.0393 -2.6665 -3.3515 20387TIP3 H217736 11.073 1.859 3.426 -0.8778 0.7131 1.5998 20388TIP3 OH217737 10.637 9.025 3.092 -0.2973 0.2076 0.5916 20388TIP3 H117738 10.586 9.014 3.172 -0.6557 -0.4548 0.2729 20388TIP3 H217739 10.717 9.070 3.121 1.0102 -2.6718 1.8652 20389TIP3 OH217740 0.846 1.443 9.426 -0.3720 0.1502 0.0898 20389TIP3 H117741 0.910 1.462 9.495 -0.8359 -1.4862 1.0038 20389TIP3 H217742 0.827 1.529 9.387 2.2270 0.7214 -0.1051 20390TIP3 OH217743 5.903 3.669 11.569 -0.3662 -0.1483 -0.8765 20390TIP3 H117744 5.921 3.584 11.609 -1.9257 0.5028 1.4068 20390TIP3 H217745 5.859 3.648 11.486 0.2514 -1.5512 -0.8699 20391TIP3 OH217746 7.309 8.944 3.783 0.3262 0.1523 -0.0293 20391TIP3 H117747 7.366 8.955 3.707 2.1456 -0.7473 1.1531 20391TIP3 H217748 7.292 8.850 3.788 -0.5369 0.3052 0.1787 20392TIP3 OH217749 1.934 2.580 0.286 -0.1691 0.5866 -0.4368 20392TIP3 H117750 1.939 2.485 0.293 1.6164 0.7181 0.5096 20392TIP3 H217751 1.854 2.596 0.234 -1.3650 -1.3449 0.6865 20393TIP3 OH217752 2.877 3.233 3.389 0.2505 0.0484 -0.5377 20393TIP3 H117753 2.838 3.319 3.401 1.8408 0.9589 -1.5842 20393TIP3 H217754 2.928 3.219 3.469 0.7548 0.5190 -0.7710 20394TIP3 OH217755 1.871 8.360 8.018 0.2270 -0.0533 0.0397 20394TIP3 H117756 1.778 8.379 8.008 0.0128 -1.5223 -1.0882 20394TIP3 H217757 1.874 8.273 8.057 1.1193 -0.2434 -0.4198 20395TIP3 OH217758 9.559 11.412 3.008 0.1842 -0.2840 -0.2936 20395TIP3 H117759 9.510 11.400 3.090 -0.6084 -2.4282 -1.0062 20395TIP3 H217760 9.498 11.459 2.951 -0.1192 -0.7614 -0.3690 20396TIP3 OH217761 2.428 0.129 1.203 0.6334 0.2867 -0.2874 20396TIP3 H117762 2.380 0.211 1.207 1.3461 0.7358 -0.7559 20396TIP3 H217763 2.416 0.090 1.290 -1.2450 -0.0201 -0.6272 20397TIP3 OH217764 0.118 11.854 11.413 0.1099 -0.2468 -0.1711 20397TIP3 H117765 0.047 11.839 11.476 -0.5169 0.3072 -0.7333 20397TIP3 H217766 0.075 11.853 11.327 0.6978 0.5743 -0.4900 20398TIP3 OH217767 1.441 3.048 3.305 0.2404 0.0106 -0.0517 20398TIP3 H117768 1.527 3.013 3.326 0.3788 0.5635 0.3395 20398TIP3 H217769 1.419 3.010 3.220 0.5716 -0.6598 0.1568 20399TIP3 OH217770 1.183 5.075 10.406 0.3623 0.2148 -0.2581 20399TIP3 H117771 1.161 5.167 10.420 1.1669 0.7024 -1.9240 20399TIP3 H217772 1.256 5.077 10.344 -1.4059 -1.6047 -2.6076 20400TIP3 OH217773 7.626 3.999 10.671 -0.3001 0.1823 -0.3031 20400TIP3 H117774 7.614 3.972 10.580 1.1328 1.1396 -0.8155 20400TIP3 H217775 7.695 4.065 10.668 1.0660 -1.0249 1.6829 20401TIP3 OH217776 0.319 0.667 1.682 -0.4611 -1.0112 0.6372 20401TIP3 H117777 0.265 0.739 1.651 1.4023 -0.1197 -0.7727 20401TIP3 H217778 0.405 0.706 1.697 1.0718 -3.1475 -1.7627 20402TIP3 OH217779 1.327 11.385 1.320 -0.6393 -0.4249 -0.3624 20402TIP3 H117780 1.326 11.404 1.227 -0.3354 -2.1127 -0.7337 20402TIP3 H217781 1.402 11.327 1.332 0.4883 1.2482 1.2623 20403TIP3 OH217782 3.739 11.829 0.509 0.1127 -0.3313 -0.4084 20403TIP3 H117783 3.811 11.884 0.542 1.1159 -1.7132 -0.2222 20403TIP3 H217784 3.748 11.833 0.414 -0.9186 1.2148 -0.4797 20404TIP3 OH217785 0.632 3.891 1.151 0.4757 -0.3284 0.3898 20404TIP3 H117786 0.622 3.895 1.247 0.2281 0.9486 0.3342 20404TIP3 H217787 0.550 3.926 1.117 1.2612 0.9658 -0.2489 20405TIP3 OH217788 2.111 9.661 9.250 0.4275 -0.0291 0.5311 20405TIP3 H117789 2.157 9.651 9.334 -0.2824 0.0255 0.9334 20405TIP3 H217790 2.039 9.598 9.255 0.5943 -0.2786 -0.1909 20406TIP3 OH217791 4.564 4.243 8.104 0.0827 0.4358 0.0700 20406TIP3 H117792 4.658 4.239 8.121 -0.0087 1.0625 0.7373 20406TIP3 H217793 4.532 4.156 8.127 0.6668 -0.1753 -1.2918 20407TIP3 OH217794 3.678 6.782 2.296 -0.4362 -0.1348 -0.3237 20407TIP3 H117795 3.765 6.809 2.269 -0.4155 0.8974 0.7106 20407TIP3 H217796 3.632 6.864 2.316 -0.6387 -0.7411 2.0676 20408TIP3 OH217797 8.001 7.454 1.983 -0.1525 0.1531 -0.2462 20408TIP3 H117798 7.934 7.447 2.050 -0.4954 -0.4065 -0.6380 20408TIP3 H217799 8.044 7.369 1.982 -0.4035 0.0241 -0.9844 20409TIP3 OH217800 4.139 5.568 4.039 0.2548 0.0491 -0.1451 20409TIP3 H117801 4.159 5.543 4.129 1.8426 -0.3372 -0.5736 20409TIP3 H217802 4.054 5.611 4.044 0.5936 0.5940 1.6370 20410TIP3 OH217803 8.551 8.275 1.224 -0.1203 -0.1189 0.6299 20410TIP3 H117804 8.552 8.199 1.283 -1.9723 -1.3777 -0.8504 20410TIP3 H217805 8.476 8.327 1.254 -0.1282 0.0387 0.3360 20411TIP3 OH217806 7.793 5.503 9.449 0.0847 -0.4042 0.3154 20411TIP3 H117807 7.784 5.528 9.357 2.2384 -0.7003 -0.0474 20411TIP3 H217808 7.799 5.586 9.496 -0.2138 -0.2488 0.0795 20412TIP3 OH217809 7.590 0.474 9.488 0.3900 -0.2321 0.1697 20412TIP3 H117810 7.650 0.492 9.416 0.8781 -0.2158 0.5799 20412TIP3 H217811 7.646 0.466 9.565 -0.1716 0.2832 0.6462 20413TIP3 OH217812 3.815 2.202 0.148 -0.8637 0.1812 1.2963 20413TIP3 H117813 3.870 2.280 0.146 -0.5308 -0.0551 0.5920 20413TIP3 H217814 3.785 2.192 0.057 -0.0097 -1.1070 1.1205 20414TIP3 OH217815 9.216 3.367 12.547 0.3926 0.1172 0.3111 20414TIP3 H117816 9.246 3.370 12.638 -0.7256 -0.1611 0.6952 20414TIP3 H217817 9.249 3.449 12.509 1.6456 -0.1823 0.7017 20415TIP3 OH217818 11.326 3.222 9.282 -0.2430 -0.3029 0.2402 20415TIP3 H117819 11.393 3.178 9.231 0.1512 0.0576 0.4408 20415TIP3 H217820 11.303 3.160 9.351 0.6504 -0.0164 0.8063 20416TIP3 OH217821 6.918 4.263 3.641 -0.1887 -0.4031 0.1172 20416TIP3 H117822 6.926 4.214 3.559 1.0865 0.2936 -0.1908 20416TIP3 H217823 7.006 4.293 3.660 -0.5918 0.0204 1.4033 20417TIP3 OH217824 7.299 0.135 8.944 0.0281 -0.3185 0.0103 20417TIP3 H117825 7.353 0.124 8.866 0.7713 -1.1024 0.6204 20417TIP3 H217826 7.210 0.147 8.910 0.6517 1.8769 -1.0531 20418TIP3 OH217827 2.438 10.212 10.381 -0.5209 0.6014 0.6990 20418TIP3 H117828 2.389 10.166 10.313 0.1337 -2.1903 1.9873 20418TIP3 H217829 2.507 10.258 10.333 -0.0222 -1.3464 -0.5872 20419TIP3 OH217830 6.252 5.141 11.932 0.1943 0.7412 -0.1070 20419TIP3 H117831 6.249 5.236 11.944 1.5545 0.7563 0.2810 20419TIP3 H217832 6.174 5.108 11.977 -1.0379 1.7647 -1.4090 20420TIP3 OH217833 6.501 5.070 1.716 -0.4075 0.0675 0.3936 20420TIP3 H117834 6.420 5.099 1.758 -1.0444 -1.2041 0.0939 20420TIP3 H217835 6.552 5.030 1.786 -1.1087 -1.2991 0.1662 20421TIP3 OH217836 10.734 4.116 12.747 -0.4076 -0.2001 0.2720 20421TIP3 H117837 10.719 4.031 12.705 -1.1309 0.4320 -0.7876 20421TIP3 H217838 10.784 4.095 12.826 0.6642 -1.4797 -0.6860 20422TIP3 OH217839 9.011 9.731 11.211 0.1072 0.1598 -0.0672 20422TIP3 H117840 9.063 9.664 11.168 0.2129 0.0622 0.2116 20422TIP3 H217841 9.044 9.814 11.175 1.3236 0.1752 1.0155 20423TIP3 OH217842 10.183 6.730 12.663 -0.1687 -0.5669 0.2603 20423TIP3 H117843 10.136 6.779 12.730 -0.1515 -0.6401 0.3258 20423TIP3 H217844 10.276 6.745 12.682 -0.0086 -3.4915 2.5019 20424TIP3 OH217845 5.055 0.009 2.677 1.0848 0.1146 -0.0797 20424TIP3 H117846 5.078 0.091 2.633 -0.2705 -0.1217 -1.3027 20424TIP3 H217847 5.089 0.020 2.766 0.4467 2.2531 -0.0307 20425TIP3 OH217848 8.071 3.022 1.665 -0.1145 0.4558 -0.9926 20425TIP3 H117849 7.996 3.004 1.609 -0.8347 1.0635 -0.2548 20425TIP3 H217850 8.114 3.098 1.625 -0.3055 0.5403 -1.0374 20426TIP3 OH217851 7.125 9.852 12.735 0.4347 0.4190 -0.3468 20426TIP3 H117852 7.084 9.804 12.663 -1.0391 0.7759 0.2309 20426TIP3 H217853 7.108 9.799 12.813 4.9387 -1.8068 -0.5418 20427TIP3 OH217854 8.449 1.274 12.865 0.0267 0.2782 -0.3039 20427TIP3 H117855 8.438 1.369 12.856 -1.8401 0.0835 -0.4761 20427TIP3 H217856 8.421 1.239 12.780 -1.7437 -0.5540 0.5786 20428TIP3 OH217857 5.881 9.471 8.663 -0.7977 -0.1174 -0.1304 20428TIP3 H117858 5.828 9.548 8.646 -0.1925 0.5370 0.8195 20428TIP3 H217859 5.895 9.431 8.577 -0.5568 1.2052 -0.7248 20429TIP3 OH217860 2.552 1.492 9.876 0.4188 0.8455 -0.6007 20429TIP3 H117861 2.640 1.520 9.900 0.3956 0.2664 0.2275 20429TIP3 H217862 2.494 1.543 9.932 0.4172 -1.4745 1.7412 20430TIP3 OH217863 2.557 6.314 10.503 -0.0825 0.1534 -0.5530 20430TIP3 H117864 2.547 6.382 10.437 1.9158 0.6969 -0.3427 20430TIP3 H217865 2.598 6.357 10.578 -0.5630 -0.8644 0.3311 20431TIP3 OH217866 3.954 8.619 11.446 0.1208 -0.9505 -0.7704 20431TIP3 H117867 3.943 8.698 11.498 3.1367 -0.6848 -0.3317 20431TIP3 H217868 4.029 8.574 11.485 -0.5532 -3.2864 -1.9269 20432TIP3 OH217869 4.806 10.469 1.879 -0.2070 0.1337 0.0131 20432TIP3 H117870 4.844 10.543 1.927 0.0394 0.8246 -1.2121 20432TIP3 H217871 4.737 10.508 1.825 -0.3016 -0.5814 -0.3951 20433TIP3 OH217872 2.628 5.784 3.108 -0.1746 0.3557 0.0183 20433TIP3 H117873 2.713 5.814 3.142 0.3187 -1.3698 0.3902 20433TIP3 H217874 2.649 5.742 3.024 -0.6224 -0.2537 0.2017 20434TIP3 OH217875 5.913 0.477 2.019 -0.2335 -0.3167 -0.7013 20434TIP3 H117876 5.866 0.398 2.049 -0.8052 1.0594 2.3717 20434TIP3 H217877 6.004 0.460 2.040 -0.4713 0.1374 0.7952 20435TIP3 OH217878 7.619 1.993 9.707 -0.0716 0.3428 0.0992 20435TIP3 H117879 7.600 1.903 9.733 -0.6818 0.1627 -0.9160 20435TIP3 H217880 7.601 1.996 9.613 0.9881 1.2499 -0.1015 20436TIP3 OH217881 8.983 6.431 1.948 -0.7537 0.2429 -0.1793 20436TIP3 H117882 8.912 6.383 1.990 -1.1598 -0.5413 -1.6889 20436TIP3 H217883 9.009 6.376 1.874 2.0090 0.1122 0.7665 20437TIP3 OH217884 10.264 10.462 8.387 0.0251 -0.0827 -0.3368 20437TIP3 H117885 10.171 10.479 8.401 0.0859 0.5278 -0.6356 20437TIP3 H217886 10.266 10.398 8.315 -0.1831 -0.8333 0.3050 20438TIP3 OH217887 10.578 4.770 1.713 -0.8219 -0.0594 0.2096 20438TIP3 H117888 10.536 4.843 1.757 1.7261 0.8625 1.2896 20438TIP3 H217889 10.639 4.734 1.777 1.5250 0.0042 -1.8366 20439TIP3 OH217890 7.085 8.295 2.542 -0.2180 0.9711 0.3847 20439TIP3 H117891 7.115 8.216 2.497 0.8876 2.2886 -1.3079 20439TIP3 H217892 7.085 8.271 2.635 1.4992 -0.5749 0.0353 20440TIP3 OH217893 8.540 9.735 8.984 -0.8836 0.4557 -0.6601 20440TIP3 H117894 8.510 9.645 8.997 0.5038 -0.3371 -2.4872 20440TIP3 H217895 8.632 9.734 9.009 -0.5872 1.0986 -1.6591 20441TIP3 OH217896 11.649 4.806 12.920 -0.0201 -0.0600 -0.1494 20441TIP3 H117897 11.646 4.874 12.853 -0.7056 -0.2718 -0.3422 20441TIP3 H217898 11.687 4.849 12.997 1.0899 0.0958 -0.7692 20442TIP3 OH217899 0.158 0.904 2.479 0.5270 -0.8753 -0.0497 20442TIP3 H117900 0.146 0.997 2.461 0.5018 -1.3294 -2.6901 20442TIP3 H217901 0.075 0.877 2.520 -0.3380 -0.1794 -1.2897 20443TIP3 OH217902 0.754 7.141 9.720 -0.1657 0.0204 0.2726 20443TIP3 H117903 0.833 7.163 9.671 0.4324 -0.6359 0.9014 20443TIP3 H217904 0.689 7.206 9.693 1.0549 1.5988 0.9313 20444TIP3 OH217905 0.730 2.759 8.517 0.2393 0.5020 0.0783 20444TIP3 H117906 0.816 2.734 8.485 -0.0404 0.2934 -0.5342 20444TIP3 H217907 0.670 2.697 8.476 -0.3567 1.4927 -0.6071 20445TIP3 OH217908 6.959 3.813 11.366 -0.0999 0.5525 -0.3636 20445TIP3 H117909 7.032 3.760 11.396 -1.2091 -2.2728 -2.2370 20445TIP3 H217910 6.994 3.864 11.292 0.1441 -0.4057 -0.9231 20446TIP3 OH217911 6.455 8.006 9.025 0.2070 -0.1139 0.4874 20446TIP3 H117912 6.415 7.963 9.101 0.4158 -0.4494 0.4131 20446TIP3 H217913 6.512 8.072 9.062 -0.0060 0.0029 0.6103 20447TIP3 OH217914 7.351 0.056 2.120 0.3653 0.0895 0.2415 20447TIP3 H117915 7.348 0.062 2.024 0.1431 -0.8175 0.1787 20447TIP3 H217916 7.438 0.087 2.143 -0.4108 2.6836 -0.0343 20448TIP3 OH217917 9.413 1.402 0.914 0.2475 -0.0973 -0.0533 20448TIP3 H117918 9.322 1.406 0.943 0.3179 1.4142 0.0220 20448TIP3 H217919 9.413 1.336 0.844 -0.8889 -0.1413 -0.0280 20449TIP3 OH217920 7.069 2.992 9.013 0.3742 -0.3718 0.0830 20449TIP3 H117921 7.119 2.972 9.092 -0.1133 -2.3800 -0.0800 20449TIP3 H217922 7.080 2.915 8.957 -1.7826 -0.2933 -0.5181 20450TIP3 OH217923 11.239 2.622 2.739 0.7158 -0.6219 -0.2337 20450TIP3 H117924 11.314 2.656 2.788 1.4894 -0.0323 -1.7765 20450TIP3 H217925 11.270 2.613 2.649 -1.8166 2.4177 -1.6266 20451TIP3 OH217926 1.885 0.990 1.386 0.6248 0.0711 0.4965 20451TIP3 H117927 1.909 1.021 1.474 3.5171 -1.5320 0.3854 20451TIP3 H217928 1.877 0.895 1.395 0.0498 -0.0234 -0.8052 20452TIP3 OH217929 0.762 7.020 3.931 0.3530 -0.6455 0.5746 20452TIP3 H117930 0.728 7.105 3.902 1.8621 -0.2214 -0.0496 20452TIP3 H217931 0.760 6.965 3.852 -1.2059 -1.4050 1.1216 20453TIP3 OH217932 3.172 9.408 9.166 0.2840 -0.1709 0.8614 20453TIP3 H117933 3.214 9.478 9.216 1.2051 -0.7099 0.8508 20453TIP3 H217934 3.195 9.328 9.213 0.3085 -0.5891 0.1427 20454TIP3 OH217935 1.965 6.697 4.270 -0.4602 0.1539 -0.6732 20454TIP3 H117936 1.977 6.602 4.263 -0.8250 0.0283 0.2263 20454TIP3 H217937 1.877 6.707 4.307 -0.3990 0.8380 -0.7045 20455TIP3 OH217938 0.469 2.398 10.218 -0.1717 -0.1039 0.4301 20455TIP3 H117939 0.472 2.392 10.313 2.2252 -0.9377 0.3740 20455TIP3 H217940 0.424 2.319 10.190 -0.5933 -0.0168 0.8541 20456TIP3 OH217941 3.904 1.093 3.416 -0.4078 -0.5057 0.7345 20456TIP3 H117942 3.853 1.145 3.478 -0.1906 0.7927 -0.1223 20456TIP3 H217943 3.851 1.093 3.336 -0.5664 -1.9371 0.8204 20457TIP3 OH217944 2.346 7.256 2.065 -0.9551 0.4603 0.1610 20457TIP3 H117945 2.289 7.273 1.990 -2.9307 -0.6759 1.2920 20457TIP3 H217946 2.355 7.161 2.067 -0.3602 0.5236 0.9773 20458TIP3 OH217947 2.286 9.091 1.688 -0.2792 -0.4847 -0.3082 20458TIP3 H117948 2.367 9.142 1.678 -0.5261 -0.2441 -1.1470 20458TIP3 H217949 2.314 9.000 1.682 0.0797 -0.4373 0.5503 20459TIP3 OH217950 7.062 8.467 3.402 -0.3715 0.3828 -0.6272 20459TIP3 H117951 7.085 8.560 3.398 0.4041 0.3105 1.3303 20459TIP3 H217952 7.038 8.452 3.493 -0.8992 -1.2527 -1.0083 20460TIP3 OH217953 1.666 4.210 1.187 -0.4283 0.4760 -0.4314 20460TIP3 H117954 1.664 4.146 1.116 -1.4074 -0.2679 0.2352 20460TIP3 H217955 1.726 4.173 1.251 2.4969 2.3469 -1.8840 20461TIP3 OH217956 2.835 6.217 10.527 -0.3741 0.1498 -0.4474 20461TIP3 H117957 2.743 6.242 10.513 -0.4298 0.6835 0.7857 20461TIP3 H217958 2.871 6.288 10.580 0.3570 -0.7894 0.3254 20462TIP3 OH217959 10.353 9.457 12.068 0.0389 -0.0426 -0.2148 20462TIP3 H117960 10.385 9.375 12.031 0.0285 -0.1801 0.0734 20462TIP3 H217961 10.282 9.430 12.127 -0.8891 0.2831 -1.1381 20463TIP3 OH217962 10.890 9.141 10.658 0.1288 -0.1610 -0.3941 20463TIP3 H117963 10.941 9.178 10.730 -0.6818 0.7402 -0.2629 20463TIP3 H217964 10.808 9.190 10.659 0.2479 0.1384 -2.1761 20464TIP3 OH217965 3.750 4.659 3.016 -0.5233 -0.7009 0.4115 20464TIP3 H117966 3.684 4.720 3.049 0.6800 0.3949 0.9027 20464TIP3 H217967 3.778 4.610 3.093 0.4245 0.0412 0.5674 20465TIP3 OH217968 6.671 6.708 2.471 0.0693 0.1005 -0.0822 20465TIP3 H117969 6.615 6.773 2.430 0.9466 1.1453 0.3113 20465TIP3 H217970 6.616 6.665 2.536 -1.2726 -1.4095 -2.0904 20466TIP3 OH217971 10.563 0.610 0.527 0.3435 -0.6922 -0.6036 20466TIP3 H117972 10.639 0.620 0.585 0.5628 -1.2400 -0.7832 20466TIP3 H217973 10.594 0.640 0.441 -0.6794 2.4560 -0.0104 20467TIP3 OH217974 10.021 7.698 10.208 -0.3917 -0.4225 0.7160 20467TIP3 H117975 10.114 7.724 10.209 -0.2456 -0.7725 -1.1995 20467TIP3 H217976 10.004 7.669 10.298 0.8810 1.2118 1.5587 20468TIP3 OH217977 1.626 11.537 11.114 0.1327 0.2655 -0.0924 20468TIP3 H117978 1.655 11.622 11.079 -0.3707 0.1242 -0.8812 20468TIP3 H217979 1.620 11.551 11.209 1.0305 0.8107 -0.1097 20469TIP3 OH217980 11.300 1.025 0.447 -0.2602 -0.7445 -0.1874 20469TIP3 H117981 11.229 1.081 0.477 -1.2093 -1.0198 -1.8368 20469TIP3 H217982 11.349 1.004 0.527 -0.4561 1.5711 0.6358 20470TIP3 OH217983 3.916 4.101 11.725 -0.1675 0.3000 0.1469 20470TIP3 H117984 3.943 4.190 11.699 -0.5029 0.3567 0.0005 20470TIP3 H217985 3.887 4.060 11.644 0.4000 -0.0946 0.1398 20471TIP3 OH217986 0.094 3.476 3.559 0.0481 -0.3102 -0.0845 20471TIP3 H117987 0.139 3.551 3.520 -0.5138 0.8315 1.3904 20471TIP3 H217988 0.045 3.438 3.486 0.0149 0.9898 -0.7760 20472TIP3 OH217989 5.026 4.204 1.647 0.4048 -0.4386 0.2459 20472TIP3 H117990 5.005 4.157 1.727 1.3955 -0.7264 0.3582 20472TIP3 H217991 4.951 4.261 1.631 1.2545 1.5462 2.7857 20473TIP3 OH217992 7.881 11.346 12.610 0.4941 -0.2454 -0.1903 20473TIP3 H117993 7.787 11.358 12.596 0.4014 0.5833 0.9837 20473TIP3 H217994 7.918 11.343 12.521 -0.5846 -0.1512 -0.6614 20474TIP3 OH217995 2.114 3.731 0.732 -0.2488 -0.3230 -0.2453 20474TIP3 H117996 2.186 3.675 0.704 -1.2294 -2.7918 1.8020 20474TIP3 H217997 2.035 3.681 0.711 -1.1260 -0.9522 3.7840 20475TIP3 OH217998 8.155 7.061 11.772 0.2654 -0.3237 -0.0744 20475TIP3 H117999 8.178 6.982 11.723 1.4203 -0.4320 0.6045 20475TIP3 H218000 8.181 7.133 11.715 0.1066 -0.4337 -0.2876 20476TIP3 OH218001 11.340 1.210 1.712 -0.7012 0.0385 0.0902 20476TIP3 H118002 11.330 1.192 1.618 -1.4656 -1.3707 0.4128 20476TIP3 H218003 11.265 1.167 1.753 -0.5351 0.8770 1.3343 20477TIP3 OH218004 0.942 5.015 2.261 0.1315 -0.6676 0.0705 20477TIP3 H118005 0.955 5.102 2.299 0.1683 -0.4905 -0.3394 20477TIP3 H218006 0.990 5.018 2.178 -1.4293 -0.4189 -0.8706 20478TIP3 OH218007 1.013 8.685 9.804 0.2379 0.5090 0.0117 20478TIP3 H118008 1.104 8.713 9.813 0.2258 0.3235 0.7925 20478TIP3 H218009 1.016 8.612 9.742 0.9474 -1.0267 1.7690 20479TIP3 OH218010 0.873 4.267 3.203 -0.9517 -0.0999 -0.2000 20479TIP3 H118011 0.865 4.228 3.290 0.0434 0.2254 0.0513 20479TIP3 H218012 0.967 4.281 3.191 -1.1023 0.1706 -1.1924 20480TIP3 OH218013 5.325 1.015 1.604 -0.2284 0.1089 -0.1582 20480TIP3 H118014 5.273 1.095 1.592 -0.0295 0.0679 -1.4488 20480TIP3 H218015 5.269 0.957 1.654 -0.0593 1.3538 1.5657 20481TIP3 OH218016 8.042 11.391 0.638 0.2207 -0.1097 -0.0747 20481TIP3 H118017 8.054 11.432 0.724 1.8933 0.9723 -0.7676 20481TIP3 H218018 7.962 11.431 0.604 -0.3186 -0.3550 0.8515 20482TIP3 OH218019 11.564 3.614 10.318 -0.0480 -0.1063 -0.1210 20482TIP3 H118020 11.588 3.531 10.360 0.0100 -0.3906 -0.7049 20482TIP3 H218021 11.626 3.677 10.355 -0.2623 -0.2659 0.5254 20483TIP3 OH218022 7.554 1.758 0.640 0.4228 -0.4154 -0.7187 20483TIP3 H118023 7.643 1.721 0.635 1.5316 2.0308 -0.5043 20483TIP3 H218024 7.545 1.807 0.558 -0.2502 0.3308 -0.2074 20484TIP3 OH218025 3.457 3.646 9.830 0.0989 -0.3399 -0.0281 20484TIP3 H118026 3.378 3.672 9.878 -1.4695 -0.4629 -2.3921 20484TIP3 H218027 3.488 3.567 9.877 -1.9811 -1.0955 0.1757 20485TIP3 OH218028 10.799 10.523 2.419 0.0916 0.3436 -0.2493 20485TIP3 H118029 10.867 10.544 2.483 -0.5965 -0.5153 0.7891 20485TIP3 H218030 10.821 10.578 2.343 0.7299 1.6481 0.8241 20486TIP3 OH218031 5.791 11.537 3.285 0.4455 0.2858 -0.0300 20486TIP3 H118032 5.731 11.607 3.260 1.6034 1.5353 0.5021 20486TIP3 H218033 5.800 11.547 3.380 -0.9843 -1.9692 0.4214 20487TIP3 OH218034 9.859 8.989 2.510 -0.0605 -0.0705 0.1324 20487TIP3 H118035 9.827 8.951 2.592 -0.7976 0.2089 -0.0239 20487TIP3 H218036 9.825 9.079 2.510 -1.5142 -0.5861 -1.2773 20488TIP3 OH218037 2.498 4.521 11.037 0.0252 -0.4828 0.7955 20488TIP3 H118038 2.421 4.527 10.981 1.1230 -1.5569 -0.9312 20488TIP3 H218039 2.500 4.429 11.065 0.2465 -0.2754 1.4706 20489TIP3 OH218040 10.719 0.250 2.252 0.0218 -0.1302 0.5813 20489TIP3 H118041 10.684 0.164 2.276 -2.0604 0.5317 0.1274 20489TIP3 H218042 10.800 0.230 2.205 -0.9284 -1.9077 -0.4222 20490TIP3 OH218043 6.472 7.576 4.559 0.5379 -0.3481 -0.3038 20490TIP3 H118044 6.553 7.528 4.577 -0.0202 -0.6707 1.5402 20490TIP3 H218045 6.403 7.516 4.586 -0.3303 0.0771 -1.5025 20491TIP3 OH218046 9.284 10.795 11.671 0.0729 -0.1048 -0.6197 20491TIP3 H118047 9.377 10.794 11.649 0.4334 -2.5696 0.7446 20491TIP3 H218048 9.248 10.716 11.632 -1.1551 0.0880 0.0511 20492TIP3 OH218049 8.247 7.816 0.747 0.1287 0.2302 -0.0958 20492TIP3 H118050 8.191 7.739 0.745 -0.0604 0.3862 -1.1778 20492TIP3 H218051 8.188 7.890 0.731 0.7256 0.3341 -2.0386 20493TIP3 OH218052 7.999 6.988 12.647 -0.1598 -0.3208 0.4462 20493TIP3 H118053 8.043 6.919 12.597 0.8435 0.9610 -0.5152 20493TIP3 H218054 8.003 6.958 12.738 2.6831 -0.3277 0.3973 20494TIP3 OH218055 10.912 8.007 1.383 0.2826 0.0602 -0.7215 20494TIP3 H118056 10.951 7.932 1.338 -1.3655 -2.2388 1.4066 20494TIP3 H218057 10.820 7.982 1.394 -0.2436 2.2879 0.3478 20495TIP3 OH218058 8.420 0.155 10.266 -0.2387 -0.2075 -0.2671 20495TIP3 H118059 8.363 0.165 10.190 -0.3562 -1.3524 -0.3455 20495TIP3 H218060 8.362 0.129 10.337 -0.2889 1.8525 0.5178 20496TIP3 OH218061 5.655 0.368 3.606 -0.2744 0.0321 -0.4487 20496TIP3 H118062 5.735 0.333 3.646 -1.4052 -0.3407 1.6106 20496TIP3 H218063 5.610 0.292 3.572 -0.1937 0.1442 -0.8157 20497TIP3 OH218064 5.575 2.404 4.993 -0.2108 -0.2298 0.0298 20497TIP3 H118065 5.659 2.441 5.021 -0.5193 -0.1685 0.9098 20497TIP3 H218066 5.560 2.330 5.051 -0.7343 -0.2790 -0.1588 20498TIP3 OH218067 7.925 7.253 3.905 0.2815 -0.1375 0.5216 20498TIP3 H118068 7.957 7.216 3.823 -2.9494 2.1291 -2.0381 20498TIP3 H218069 7.979 7.331 3.919 0.7736 -0.4691 0.4934 20499TIP3 OH218070 3.382 10.619 3.652 0.1830 0.2284 0.2168 20499TIP3 H118071 3.466 10.623 3.608 -0.0071 -0.4757 -0.2223 20499TIP3 H218072 3.346 10.533 3.629 -1.4971 1.2249 -1.1887 20500TIP3 OH218073 1.026 2.246 1.597 0.4760 0.1151 -0.2086 20500TIP3 H118074 1.081 2.317 1.631 -2.0591 0.9131 2.6872 20500TIP3 H218075 0.983 2.284 1.520 -0.2129 1.5382 0.8091 20501TIP3 OH218076 2.843 8.784 0.418 0.3180 0.2948 0.1610 20501TIP3 H118077 2.789 8.802 0.340 -1.1766 -0.8343 0.8659 20501TIP3 H218078 2.904 8.716 0.389 0.0783 0.2120 -0.1685 20502TIP3 OH218079 11.009 11.000 11.008 0.0052 0.5877 0.3892 20502TIP3 H118080 11.050 10.938 10.948 0.1995 1.4907 -0.4521 20502TIP3 H218081 11.055 10.989 11.091 0.2128 -0.1945 0.1732 20503TIP3 OH218082 5.602 4.638 4.349 -0.1797 0.4145 0.4961 20503TIP3 H118083 5.640 4.617 4.264 3.7867 -1.6163 2.5090 20503TIP3 H218084 5.549 4.561 4.371 0.4079 0.0673 0.6968 20504TIP3 OH218085 3.275 4.729 4.021 0.1673 -0.4113 0.9733 20504TIP3 H118086 3.234 4.798 4.074 -0.7450 0.2770 -0.5749 20504TIP3 H218087 3.243 4.744 3.932 3.0957 -0.3790 -0.1888 20505TIP3 OH218088 10.414 9.449 8.907 -0.7259 -0.3410 -0.1024 20505TIP3 H118089 10.333 9.423 8.861 -1.6728 -0.4800 1.5685 20505TIP3 H218090 10.456 9.367 8.930 -2.0456 -0.4438 2.2749 20506TIP3 OH218091 1.273 10.246 9.694 -0.3390 -0.1892 0.5537 20506TIP3 H118092 1.216 10.296 9.636 0.3370 -0.2798 -0.2018 20506TIP3 H218093 1.224 10.167 9.715 -1.1808 0.4973 1.2923 20507TIP3 OH218094 9.810 6.106 3.292 0.1671 -0.1578 0.0200 20507TIP3 H118095 9.862 6.042 3.243 2.4327 -0.5360 2.7113 20507TIP3 H218096 9.859 6.188 3.283 0.5124 -0.1906 1.3961 20508TIP3 OH218097 11.250 7.518 11.361 0.1878 0.2928 0.3519 20508TIP3 H118098 11.278 7.608 11.378 1.2787 -0.0878 0.6696 20508TIP3 H218099 11.173 7.506 11.416 0.3710 0.8549 0.7398 20509TIP3 OH218100 4.395 4.626 11.800 0.1994 0.1338 0.2108 20509TIP3 H118101 4.327 4.563 11.823 -0.5167 1.1006 0.8023 20509TIP3 H218102 4.432 4.654 11.884 2.0576 -1.1077 -0.1161 20510TIP3 OH218103 4.539 1.884 9.857 0.3561 -0.2461 0.0652 20510TIP3 H118104 4.455 1.925 9.834 1.1109 0.4040 -1.6919 20510TIP3 H218105 4.541 1.803 9.806 0.0574 -1.1670 1.4628 20511TIP3 OH218106 2.164 3.634 2.045 0.1474 -0.5638 0.1887 20511TIP3 H118107 2.128 3.701 2.102 -2.9555 -0.6320 -1.4904 20511TIP3 H218108 2.175 3.557 2.102 0.1461 0.2337 1.3021 20512TIP3 OH218109 10.361 2.838 9.947 -0.0585 -0.6593 0.7405 20512TIP3 H118110 10.406 2.756 9.926 1.4425 0.5313 -0.9735 20512TIP3 H218111 10.411 2.874 10.021 0.3141 -0.5003 0.4125 20513TIP3 OH218112 6.594 1.511 4.963 -0.1040 -0.2257 0.3547 20513TIP3 H118113 6.664 1.519 4.898 -1.6968 1.3046 -1.2995 20513TIP3 H218114 6.579 1.417 4.970 3.4368 -0.8242 2.3838 20514TIP3 OH218115 0.194 7.803 10.464 -0.0146 -0.1309 -0.1063 20514TIP3 H118116 0.237 7.864 10.405 -1.5511 1.8536 0.6926 20514TIP3 H218117 0.255 7.792 10.537 0.8714 -0.7070 -0.9112 20515TIP3 OH218118 9.266 0.078 12.886 0.6494 -0.4403 -0.3992 20515TIP3 H118119 9.218 -0.004 12.876 1.0185 -0.8054 0.5949 20515TIP3 H218120 9.255 0.123 12.803 -0.9602 -0.7444 -0.3792 20516TIP3 OH218121 1.937 8.051 9.586 0.0469 0.2400 0.0949 20516TIP3 H118122 1.874 8.045 9.658 -0.7176 1.0726 -0.4858 20516TIP3 H218123 2.022 8.041 9.629 -0.4683 -0.9514 0.8800 20517TIP3 OH218124 10.554 2.440 2.697 0.0744 -0.4083 -0.3781 20517TIP3 H118125 10.534 2.347 2.690 -1.0117 -0.1192 -1.6364 20517TIP3 H218126 10.568 2.469 2.607 -2.4981 1.1968 -0.3845 20518TIP3 OH218127 1.585 7.371 12.508 -0.4240 -0.2207 -0.2824 20518TIP3 H118128 1.676 7.399 12.512 -0.5908 0.2324 0.4079 20518TIP3 H218129 1.579 7.323 12.425 0.8138 -1.6500 0.4101 20519TIP3 OH218130 1.133 9.042 9.989 -0.7776 -0.0590 -0.1423 20519TIP3 H118131 1.128 9.128 9.948 -1.6079 -1.0265 -2.2243 20519TIP3 H218132 1.061 8.993 9.949 -0.2857 -1.7417 0.9555 20520TIP3 OH218133 0.774 11.012 12.429 0.4143 -0.0496 0.3548 20520TIP3 H118134 0.814 11.095 12.455 0.5236 -0.2751 0.9215 20520TIP3 H218135 0.715 11.036 12.357 0.5271 0.5017 0.4360 20521TIP3 OH218136 11.034 8.069 9.859 0.1608 -0.2229 -0.3558 20521TIP3 H118137 11.002 7.995 9.911 1.0252 -0.5312 -0.2342 20521TIP3 H218138 11.109 8.102 9.908 0.5390 -0.0503 -1.0319 20522TIP3 OH218139 0.115 2.127 0.581 0.4337 0.2921 -0.0065 20522TIP3 H118140 0.086 2.078 0.504 0.6008 1.2799 -0.7173 20522TIP3 H218141 0.058 2.096 0.652 -0.3515 0.0450 -0.7292 20523TIP3 OH218142 5.502 1.337 1.772 0.4504 -0.4980 -0.2009 20523TIP3 H118143 5.415 1.340 1.731 0.2437 0.4273 0.2792 20523TIP3 H218144 5.523 1.244 1.776 -0.2742 -0.7003 -0.8386 20524TIP3 OH218145 3.351 11.165 3.864 -0.2750 -0.5706 0.6295 20524TIP3 H118146 3.378 11.173 3.773 -1.2333 0.3303 0.3978 20524TIP3 H218147 3.387 11.244 3.906 -0.6133 -0.5188 0.8224 20525TIP3 OH218148 6.485 0.727 1.972 0.3808 0.0508 0.0209 20525TIP3 H118149 6.534 0.687 1.901 0.6242 1.7494 -0.8362 20525TIP3 H218150 6.532 0.702 2.052 1.0267 -0.5809 -0.5494 20526TIP3 OH218151 5.607 2.151 1.444 -0.2850 -0.0220 0.3772 20526TIP3 H118152 5.610 2.233 1.396 0.3376 0.0699 0.5620 20526TIP3 H218153 5.575 2.174 1.531 -2.8302 -0.3936 -0.3657 20527TIP3 OH218154 5.490 11.874 9.595 -0.3500 0.2288 0.4306 20527TIP3 H118155 5.507 11.943 9.531 -0.8611 1.0239 1.1331 20527TIP3 H218156 5.523 11.794 9.553 -1.6427 0.5369 -1.2917 20528TIP3 OH218157 8.131 7.090 10.958 0.3892 -0.2596 0.1314 20528TIP3 H118158 8.088 7.165 11.001 -0.4699 -0.2778 -0.6617 20528TIP3 H218159 8.146 7.027 11.029 -2.7336 -1.0940 0.2092 20529TIP3 OH218160 10.092 4.877 0.639 -0.1408 0.2545 0.3763 20529TIP3 H118161 10.147 4.872 0.560 -0.6844 0.7634 -0.0441 20529TIP3 H218162 10.047 4.962 0.631 -1.4460 -0.4084 0.3927 20530TIP3 OH218163 9.805 8.607 1.471 -0.3826 -0.2217 -0.1709 20530TIP3 H118164 9.882 8.570 1.515 -2.4703 -2.5284 1.8229 20530TIP3 H218165 9.790 8.549 1.397 -0.3711 0.0752 -0.4087 20531TIP3 OH218166 0.788 4.442 0.432 0.2071 0.0660 0.3807 20531TIP3 H118167 0.806 4.536 0.434 1.7360 -0.2062 0.5572 20531TIP3 H218168 0.843 4.409 0.360 -1.0015 -0.5683 -0.2821 20532TIP3 OH218169 9.903 3.575 0.498 0.5876 -0.1860 -0.8899 20532TIP3 H118170 9.926 3.484 0.517 0.8210 0.0331 -0.0763 20532TIP3 H218171 9.880 3.612 0.584 0.9817 0.6533 -1.1366 20533TIP3 OH218172 10.585 3.484 11.861 -0.4892 0.5546 0.4540 20533TIP3 H118173 10.495 3.457 11.840 0.3148 -1.2745 -0.9684 20533TIP3 H218174 10.607 3.434 11.940 -0.0045 -0.7569 -0.4804 20534TIP3 OH218175 1.743 2.880 11.529 0.1188 -0.2771 0.0729 20534TIP3 H118176 1.701 2.794 11.520 0.2560 -0.3554 0.1875 20534TIP3 H218177 1.837 2.861 11.529 0.1430 -0.2105 0.9254 20535TIP3 OH218178 4.159 9.688 12.783 -0.8229 0.2177 0.4489 20535TIP3 H118179 4.254 9.706 12.781 -0.1041 -2.7939 -2.5352 20535TIP3 H218180 4.122 9.759 12.836 3.2662 0.4289 3.5391 20536TIP3 OH218181 3.811 1.605 10.227 0.5704 -0.0100 0.5952 20536TIP3 H118182 3.902 1.617 10.197 0.7627 1.0771 1.5307 20536TIP3 H218183 3.761 1.670 10.177 -0.1800 -2.2107 -1.7369 20537TIP3 OH218184 4.199 1.371 10.450 -0.2589 -0.0286 0.3254 20537TIP3 H118185 4.137 1.374 10.522 -2.5003 -3.2984 -1.2103 20537TIP3 H218186 4.225 1.279 10.444 1.2120 0.4432 -1.8853 20538TIP3 OH218187 11.714 0.291 4.174 -0.4789 0.0986 -0.5048 20538TIP3 H118188 11.807 0.266 4.171 0.2821 2.5316 0.3130 20538TIP3 H218189 11.681 0.250 4.254 0.2547 0.3120 -0.0803 20539TIP3 OH218190 9.095 8.833 10.541 0.0824 0.3862 -0.1814 20539TIP3 H118191 9.157 8.862 10.474 0.1494 0.4611 -0.0867 20539TIP3 H218192 9.115 8.886 10.618 0.4467 -0.1582 0.1087 20540TIP3 OH218193 11.632 7.952 1.288 0.0489 0.1413 0.1651 20540TIP3 H118194 11.601 7.943 1.378 0.5050 -0.6458 0.2566 20540TIP3 H218195 11.643 7.861 1.258 -1.1943 0.3634 -1.0710 20541TIP3 OH218196 6.498 8.098 10.087 -0.0339 0.1494 0.5956 20541TIP3 H118197 6.559 8.102 10.161 3.1062 -1.3904 -1.7030 20541TIP3 H218198 6.504 8.185 10.047 2.5993 -0.5669 -0.8582 20542TIP3 OH218199 8.010 11.261 1.947 0.3738 0.5752 0.0803 20542TIP3 H118200 8.048 11.348 1.935 0.9448 0.1939 -0.9240 20542TIP3 H218201 8.031 11.213 1.867 -2.1079 0.2905 -0.4905 20543TIP3 OH218202 4.464 2.725 1.259 0.1384 0.0229 -0.8218 20543TIP3 H118203 4.558 2.710 1.253 0.5964 0.5278 2.7989 20543TIP3 H218204 4.456 2.818 1.284 -1.1445 -0.4724 0.7709 20544TIP3 OH218205 0.119 2.824 9.363 0.2836 -0.3824 -0.5804 20544TIP3 H118206 0.033 2.859 9.339 -0.3389 -1.5117 -0.0480 20544TIP3 H218207 0.170 2.831 9.282 -0.5636 -0.4603 -1.1386 20545TIP3 OH218208 4.748 2.122 10.492 -0.0286 0.2717 0.4986 20545TIP3 H118209 4.768 2.098 10.583 1.2203 1.5425 0.5914 20545TIP3 H218210 4.728 2.215 10.495 -0.9037 0.1332 -0.4154 20546TIP3 OH218211 0.414 0.650 0.606 -0.7040 0.0354 0.3741 20546TIP3 H118212 0.362 0.589 0.554 -0.3428 -0.3576 0.4753 20546TIP3 H218213 0.423 0.607 0.691 0.0849 -0.0575 0.2477 20547TIP3 OH218214 1.134 6.083 4.698 -0.4838 -0.0078 0.0489 20547TIP3 H118215 1.081 6.089 4.778 -2.0511 -0.0900 -0.9277 20547TIP3 H218216 1.169 6.171 4.686 -2.1999 0.6499 -0.4215 20548TIP3 OH218217 2.541 0.758 2.528 -0.4824 -0.1904 -0.0110 20548TIP3 H118218 2.531 0.813 2.450 -0.8368 -0.4169 -0.1277 20548TIP3 H218219 2.609 0.695 2.504 2.4516 2.2506 1.2855 20549TIP3 OH218220 3.473 3.557 3.031 -0.0579 -0.5118 0.4037 20549TIP3 H118221 3.440 3.488 3.089 -0.2359 -1.7780 -1.1293 20549TIP3 H218222 3.395 3.593 2.989 0.2421 -2.1300 -1.7213 20550TIP3 OH218223 8.353 6.609 4.083 -0.0181 0.3280 0.4854 20550TIP3 H118224 8.259 6.611 4.103 0.4635 -1.1076 3.5082 20550TIP3 H218225 8.368 6.523 4.046 -0.1593 1.3944 -2.2895 20551TIP3 OH218226 0.238 3.314 4.018 0.1521 0.0796 0.3032 20551TIP3 H118227 0.172 3.359 4.071 0.9748 0.4200 1.0602 20551TIP3 H218228 0.258 3.235 4.068 -0.3753 -0.5289 -0.4102 20552TIP3 OH218229 10.815 8.062 12.929 -0.1270 0.2970 -0.9906 20552TIP3 H118230 10.753 8.064 12.856 -1.0526 -1.5058 -0.3084 20552TIP3 H218231 10.769 8.015 12.999 1.7198 -0.4024 -0.1796 20553TIP3 OH218232 2.709 4.053 4.209 0.4437 -0.3534 -0.2382 20553TIP3 H118233 2.795 4.088 4.183 0.2092 1.4481 1.1773 20553TIP3 H218234 2.718 4.036 4.302 -0.6022 -0.5692 -0.1701 20554TIP3 OH218235 7.232 3.960 3.950 -0.1483 0.3462 -0.0712 20554TIP3 H118236 7.321 3.952 3.918 -0.0830 -0.8021 0.3347 20554TIP3 H218237 7.219 3.882 4.004 -2.0154 -0.5064 -1.6193 20555TIP3 OH218238 9.219 2.856 12.712 0.4516 0.1396 0.2040 20555TIP3 H118239 9.159 2.827 12.642 0.7788 -0.3878 0.1404 20555TIP3 H218240 9.163 2.909 12.770 0.1252 0.3921 -0.3292 20556TIP3 OH218241 5.069 1.967 8.976 -0.6818 -1.4774 0.2832 20556TIP3 H118242 5.015 2.042 9.001 3.1203 1.6184 0.1461 20556TIP3 H218243 5.102 1.989 8.889 1.1343 -2.9063 0.5460 20557TIP3 OH218244 3.987 7.083 10.556 0.0391 -0.1334 0.1387 20557TIP3 H118245 3.966 7.169 10.520 0.3089 0.2756 0.9304 20557TIP3 H218246 4.009 7.100 10.648 1.0432 -0.9181 0.0595 20558TIP3 OH218247 8.770 5.295 1.662 -0.4826 -0.1120 0.0277 20558TIP3 H118248 8.697 5.318 1.605 0.9791 2.3958 -1.0031 20558TIP3 H218249 8.729 5.263 1.743 -2.6256 -1.1441 -1.3844 20559TIP3 OH218250 1.403 7.293 4.016 0.0665 0.0111 0.3865 20559TIP3 H118251 1.329 7.346 4.047 0.6562 0.1335 1.6689 20559TIP3 H218252 1.404 7.217 4.074 0.7377 -0.1586 0.1654 20560TIP3 OH218253 9.140 2.544 1.306 -0.3015 -0.6132 -0.6740 20560TIP3 H118254 9.121 2.477 1.371 2.2921 0.8328 1.8203 20560TIP3 H218255 9.094 2.622 1.336 -0.4690 -0.3442 -1.5752 20561TIP3 OH218256 7.694 2.877 3.027 -0.1717 0.1582 -0.0158 20561TIP3 H118257 7.659 2.883 2.938 0.4300 0.2758 -0.2546 20561TIP3 H218258 7.787 2.859 3.014 -0.2591 -0.7594 0.6119 20562TIP3 OH218259 3.207 9.736 3.148 0.0384 0.4049 0.2849 20562TIP3 H118260 3.279 9.737 3.085 0.3937 -1.9694 0.5576 20562TIP3 H218261 3.138 9.686 3.104 -0.3142 0.1041 1.1617 20563TIP3 OH218262 10.078 6.938 11.564 0.6363 -0.3866 -0.4927 20563TIP3 H118263 10.160 6.928 11.613 -0.0415 0.2475 0.8302 20563TIP3 H218264 10.020 6.871 11.602 -0.1388 0.6111 0.1334 20564TIP3 OH218265 2.166 1.911 11.880 -0.5433 -0.3640 -0.0326 20564TIP3 H118266 2.092 1.954 11.922 0.3229 0.1843 0.9929 20564TIP3 H218267 2.221 1.882 11.952 1.9381 2.2293 -0.6694 20565TIP3 OH218268 5.688 0.365 9.318 -0.6276 0.2309 -0.5729 20565TIP3 H118269 5.753 0.352 9.387 -1.3562 -1.0943 -0.1010 20565TIP3 H218270 5.674 0.460 9.316 -0.6164 0.2947 1.1334 20566TIP3 OH218271 3.980 3.954 12.990 0.1682 -0.4566 -0.2839 20566TIP3 H118272 3.916 3.976 12.923 0.4907 1.0141 -0.1294 20566TIP3 H218273 4.065 3.962 12.947 0.3198 -0.9749 -0.0932 20567TIP3 OH218274 0.404 2.613 11.972 -0.2349 -0.2003 0.1573 20567TIP3 H118275 0.346 2.668 11.920 -0.7290 -0.3669 0.5324 20567TIP3 H218276 0.447 2.556 11.908 -0.7290 -0.3024 -0.0863 20568TIP3 OH218277 5.399 8.665 11.366 0.4589 0.1393 -0.3568 20568TIP3 H118278 5.474 8.699 11.414 0.3088 1.0219 -0.7354 20568TIP3 H218279 5.325 8.678 11.426 0.3288 0.9203 -0.6717 20569TIP3 OH218280 8.746 9.984 1.836 -0.7896 -0.2811 0.3427 20569TIP3 H118281 8.698 9.923 1.779 0.3125 0.5262 -1.5287 20569TIP3 H218282 8.702 10.068 1.822 0.0805 0.1120 -0.0788 20570TIP3 OH218283 0.576 10.617 4.413 -0.1884 0.5467 0.8920 20570TIP3 H118284 0.587 10.712 4.406 0.8837 0.5146 1.8070 20570TIP3 H218285 0.518 10.594 4.341 1.6443 1.5439 -0.9995 20571TIP3 OH218286 7.619 3.508 3.304 0.1989 -0.0802 0.4258 20571TIP3 H118287 7.665 3.587 3.333 -1.5517 0.4215 2.0426 20571TIP3 H218288 7.572 3.478 3.382 1.5405 -3.3244 0.1551 20572TIP3 OH218289 5.533 3.515 3.152 1.1041 0.3584 0.0414 20572TIP3 H118290 5.545 3.523 3.246 -0.4919 0.4153 0.2618 20572TIP3 H218291 5.450 3.559 3.134 1.0420 -0.2469 -1.2936 20573TIP3 OH218292 0.234 4.279 11.268 -0.2228 -0.1157 -0.1149 20573TIP3 H118293 0.145 4.250 11.246 -0.2401 0.1166 -0.3580 20573TIP3 H218294 0.232 4.374 11.253 -0.1265 -0.0020 0.5308 20574TIP3 OH218295 6.914 2.928 12.020 0.5034 -0.0275 -0.2731 20574TIP3 H118296 6.964 2.848 12.034 -0.7287 -0.8976 -0.7413 20574TIP3 H218297 6.836 2.918 12.074 0.0406 0.5754 -0.8158 20575TIP3 OH218298 8.180 9.086 0.648 -0.2363 -0.2554 0.5524 20575TIP3 H118299 8.096 9.075 0.604 -1.1459 0.9502 1.8866 20575TIP3 H218300 8.178 9.175 0.681 0.6877 -0.8600 2.3722 20576TIP3 OH218301 3.678 2.944 9.469 0.5500 -0.0152 0.0267 20576TIP3 H118302 3.690 2.977 9.380 -0.6456 -1.3754 -0.6763 20576TIP3 H218303 3.691 2.850 9.461 0.3760 -0.1589 1.3046 20577TIP3 OH218304 7.298 8.773 0.105 -0.0830 -0.3061 -1.1487 20577TIP3 H118305 7.206 8.749 0.116 -0.5919 1.6488 -0.7944 20577TIP3 H218306 7.323 8.810 0.189 0.7740 -0.0534 -1.5074 20578TIP3 OH218307 1.046 5.458 9.961 0.0469 0.2508 -0.5652 20578TIP3 H118308 1.012 5.547 9.948 0.8369 0.5882 -0.3543 20578TIP3 H218309 0.977 5.401 9.926 -1.7310 0.8034 1.7684 20579TIP3 OH218310 8.874 9.901 8.261 -0.7122 0.0384 -0.9908 20579TIP3 H118311 8.921 9.871 8.339 1.5511 -0.1186 -2.3230 20579TIP3 H218312 8.884 9.996 8.262 -0.7743 0.0457 -1.0405 20580TIP3 OH218313 10.223 4.946 11.289 -0.3378 0.5296 0.5623 20580TIP3 H118314 10.273 5.024 11.263 1.7726 -1.1798 -0.8220 20580TIP3 H218315 10.141 4.954 11.241 0.1331 1.5533 -0.1229 20581TIP3 OH218316 0.780 6.830 10.320 -0.6926 0.0683 0.5744 20581TIP3 H118317 0.737 6.898 10.372 -1.5008 -1.4839 2.0580 20581TIP3 H218318 0.707 6.779 10.282 -0.1233 -0.3272 -0.0053 20582TIP3 OH218319 4.421 2.491 11.421 -0.6263 0.0914 -0.0198 20582TIP3 H118320 4.459 2.527 11.340 -1.0527 0.5914 0.0007 20582TIP3 H218321 4.474 2.413 11.438 0.5038 0.8465 0.0854 20583TIP3 OH218322 6.190 10.681 1.050 -0.9781 0.2560 0.5730 20583TIP3 H118323 6.141 10.756 1.016 -0.0855 1.0284 0.9744 20583TIP3 H218324 6.257 10.719 1.107 0.3183 -0.7668 -0.2247 20584TIP3 OH218325 1.446 11.396 2.505 0.3649 0.1901 -0.2241 20584TIP3 H118326 1.507 11.469 2.495 -0.5453 1.1943 1.2676 20584TIP3 H218327 1.485 11.341 2.573 -0.3987 0.8629 0.7708 20585TIP3 OH218328 6.047 5.440 10.570 0.1581 -0.6553 -0.2126 20585TIP3 H118329 6.108 5.492 10.623 0.5209 -0.1797 -1.0752 20585TIP3 H218330 6.065 5.350 10.595 1.3746 -0.5349 -0.6040 20586TIP3 OH218331 4.349 0.067 10.260 0.1762 -0.1107 0.3993 20586TIP3 H118332 4.397 0.139 10.220 -0.2330 0.6301 1.2052 20586TIP3 H218333 4.294 0.109 10.327 0.2835 -1.2160 1.2121 20587TIP3 OH218334 6.834 0.497 2.792 0.4253 -0.6572 -0.0486 20587TIP3 H118335 6.828 0.518 2.699 1.9959 -0.9079 -0.2269 20587TIP3 H218336 6.745 0.510 2.825 -0.0333 -0.0235 -1.4616 20588TIP3 OH218337 1.093 7.865 12.056 0.6346 0.2106 -0.8017 20588TIP3 H118338 1.146 7.943 12.069 1.2551 -0.3469 0.1344 20588TIP3 H218339 1.068 7.838 12.145 -0.5398 0.0023 -1.1782 20589TIP3 OH218340 4.129 6.716 10.840 -0.4096 -0.6571 -0.4000 20589TIP3 H118341 4.044 6.742 10.876 -0.4885 0.9643 -1.6431 20589TIP3 H218342 4.109 6.651 10.773 -0.8010 0.4654 -1.4030 20590TIP3 OH218343 3.550 1.540 1.363 -0.3356 0.1608 0.1170 20590TIP3 H118344 3.612 1.546 1.290 -0.3955 -1.0658 -0.0546 20590TIP3 H218345 3.596 1.581 1.436 0.8825 -1.0751 0.0929 20591TIP3 OH218346 5.433 9.898 10.998 0.2698 -0.1540 -0.0812 20591TIP3 H118347 5.484 9.929 10.923 -0.7522 0.4321 -0.5637 20591TIP3 H218348 5.496 9.855 11.055 1.4625 1.3844 -0.1911 20592TIP3 OH218349 8.979 10.884 3.462 -0.5778 -0.5693 0.0963 20592TIP3 H118350 8.917 10.894 3.390 0.3843 1.5072 -0.5222 20592TIP3 H218351 9.065 10.881 3.420 0.2540 3.2200 1.0636 20593TIP3 OH218352 1.755 3.293 11.814 -0.0242 -0.4073 -0.1558 20593TIP3 H118353 1.807 3.331 11.743 0.3783 0.9808 0.8229 20593TIP3 H218354 1.734 3.205 11.785 0.4234 0.0117 -1.8326 20594TIP3 OH218355 3.148 9.343 4.812 0.0138 0.0436 0.0393 20594TIP3 H118356 3.182 9.323 4.725 0.8391 -0.3974 0.4562 20594TIP3 H218357 3.143 9.258 4.856 -0.5833 0.2376 0.3597 20595TIP3 OH218358 1.706 4.774 11.783 0.0151 0.0401 0.0360 20595TIP3 H118359 1.711 4.852 11.728 1.0113 -0.1470 -0.1546 20595TIP3 H218360 1.612 4.754 11.789 -0.4635 2.3525 1.6436 20596TIP3 OH218361 9.366 9.936 12.014 -0.7429 0.6239 -0.3203 20596TIP3 H118362 9.376 9.983 11.931 2.1108 0.4265 -0.1944 20596TIP3 H218363 9.406 9.994 12.079 1.1332 -1.0888 0.1409 20597TIP3 OH218364 5.304 8.905 1.872 -0.5879 -0.0878 -0.2793 20597TIP3 H118365 5.339 8.817 1.883 0.2129 0.2898 0.3283 20597TIP3 H218366 5.335 8.933 1.786 -2.1840 -0.9735 -1.1902 20598TIP3 OH218367 2.393 4.182 11.640 0.3797 -0.2522 -0.4787 20598TIP3 H118368 2.447 4.108 11.669 1.2551 0.8767 0.9453 20598TIP3 H218369 2.454 4.240 11.596 -0.1691 -0.0665 -1.0037 20599TIP3 OH218370 2.693 4.175 9.194 -0.5688 0.0330 -0.3973 20599TIP3 H118371 2.727 4.247 9.247 1.2541 -1.6555 0.9398 20599TIP3 H218372 2.764 4.156 9.132 0.3424 -2.3532 1.1879 20600TIP3 OH218373 10.505 2.682 12.956 -0.3967 0.7792 -0.3600 20600TIP3 H118374 10.433 2.740 12.931 -0.5930 0.2355 -1.1074 20600TIP3 H218375 10.584 2.736 12.945 -0.7174 1.6728 1.3579 20601TIP3 OH218376 0.814 8.311 1.155 -0.4351 -0.1480 -0.2934 20601TIP3 H118377 0.815 8.403 1.131 0.3312 0.3823 1.5782 20601TIP3 H218378 0.846 8.309 1.246 1.5231 -2.4191 -0.9181 20602TIP3 OH218379 9.933 0.640 11.887 0.0263 -0.1977 -0.5016 20602TIP3 H118380 9.894 0.675 11.807 0.2272 0.4000 -0.3438 20602TIP3 H218381 9.874 0.570 11.914 0.1959 -0.7109 -1.4212 20603TIP3 OH218382 1.745 0.841 12.998 -0.4544 0.0582 -0.1862 20603TIP3 H118383 1.662 0.815 12.957 0.0756 0.0034 -1.2520 20603TIP3 H218384 1.734 0.935 13.015 -1.6943 -0.4351 2.0445 20604TIP3 OH218385 0.820 6.649 11.331 0.1760 1.1142 -0.1617 20604TIP3 H118386 0.777 6.684 11.253 -0.7622 -0.3260 -0.3354 20604TIP3 H218387 0.750 6.641 11.396 -0.0227 -1.7492 -0.6124 20605TIP3 OH218388 5.448 11.826 11.530 -0.2204 -0.6358 -0.0157 20605TIP3 H118389 5.531 11.866 11.553 -0.4977 1.2868 -2.0141 20605TIP3 H218390 5.384 11.869 11.588 0.0593 -1.6473 1.0725 20606TIP3 OH218391 1.613 4.659 12.530 -0.6033 0.1577 -0.3429 20606TIP3 H118392 1.695 4.641 12.483 0.1686 0.1064 0.9617 20606TIP3 H218393 1.640 4.716 12.602 -2.0010 1.4761 -0.8172 20607TIP3 OH218394 2.173 3.281 1.494 -0.3116 -0.1344 0.3005 20607TIP3 H118395 2.090 3.233 1.493 0.2820 -1.1915 -0.2875 20607TIP3 H218396 2.149 3.370 1.520 -1.5563 -0.5437 0.6321 20608TIP3 OH218397 10.216 8.874 10.770 0.1020 -0.0215 -0.1308 20608TIP3 H118398 10.256 8.948 10.725 -0.3152 0.6533 0.5549 20608TIP3 H218399 10.244 8.884 10.861 -0.7025 -0.1705 0.1424 20609TIP3 OH218400 3.537 5.912 2.327 -0.3992 -0.1408 -0.1865 20609TIP3 H118401 3.546 5.839 2.388 1.0985 0.2692 0.1134 20609TIP3 H218402 3.625 5.926 2.291 -0.2132 2.5986 1.0706 20610TIP3 OH218403 6.521 10.317 10.515 -0.1161 0.1446 -0.5928 20610TIP3 H118404 6.510 10.411 10.508 -2.7953 -0.0429 0.2221 20610TIP3 H218405 6.444 10.279 10.472 -0.1441 -1.6040 0.8511 20611TIP3 OH218406 8.255 10.269 13.009 -0.2826 0.2366 0.2474 20611TIP3 H118407 8.214 10.221 12.936 0.7294 0.6765 -0.6353 20611TIP3 H218408 8.273 10.356 12.973 3.5965 -0.5913 -0.2638 20612TIP3 OH218409 4.371 10.108 11.347 -0.5940 0.7009 -0.1382 20612TIP3 H118410 4.429 10.181 11.370 0.5553 -0.1844 -0.1362 20612TIP3 H218411 4.385 10.095 11.254 -0.0540 -0.1167 0.0424 20613TIP3 OH218412 11.505 9.801 3.173 0.2434 0.1392 -0.0171 20613TIP3 H118413 11.465 9.851 3.102 -0.9647 0.9123 1.1468 20613TIP3 H218414 11.599 9.809 3.159 0.0383 1.1949 -0.9064 20614TIP3 OH218415 5.942 10.796 8.917 0.4017 0.1719 -0.2064 20614TIP3 H118416 6.025 10.774 8.958 0.3527 0.4132 0.0283 20614TIP3 H218417 5.901 10.857 8.978 -0.2156 -0.4057 -0.0240 20615TIP3 OH218418 10.307 5.588 2.959 0.5125 -0.4374 -0.2840 20615TIP3 H118419 10.281 5.496 2.955 1.0030 -0.6012 0.2162 20615TIP3 H218420 10.234 5.635 2.919 0.2229 -1.0343 -0.4748 20616TIP3 OH218421 7.959 4.206 4.037 0.0440 0.0762 -0.1921 20616TIP3 H118422 7.968 4.113 4.062 -4.1872 -0.3737 0.2466 20616TIP3 H218423 7.918 4.247 4.113 -3.7177 0.9015 -2.4474 20617TIP3 OH218424 7.208 7.107 11.880 -0.5605 0.5490 -0.0268 20617TIP3 H118425 7.187 7.198 11.859 0.8528 0.9148 0.0620 20617TIP3 H218426 7.282 7.086 11.824 -0.7012 -0.4719 0.1478 20618TIP3 OH218427 8.572 5.787 10.364 -0.1764 -0.0570 0.5554 20618TIP3 H118428 8.577 5.833 10.280 0.1996 1.5390 1.4115 20618TIP3 H218429 8.656 5.743 10.373 -0.1339 -0.0471 0.2152 20619TIP3 OH218430 3.268 3.815 12.744 -0.6280 0.4827 0.7527 20619TIP3 H118431 3.343 3.865 12.711 1.2635 -1.8820 1.1643 20619TIP3 H218432 3.244 3.859 12.826 1.5697 0.2553 1.5822 20620TIP3 OH218433 7.535 9.122 0.826 0.2731 -0.1091 -0.1301 20620TIP3 H118434 7.472 9.129 0.898 1.8776 -1.0223 1.4500 20620TIP3 H218435 7.616 9.096 0.869 1.4380 -0.1108 -2.2439 20621TIP3 OH218436 11.636 1.560 0.875 0.1494 -0.0822 0.0398 20621TIP3 H118437 11.624 1.652 0.898 -2.7607 -0.0571 -1.1252 20621TIP3 H218438 11.692 1.562 0.797 -0.2857 0.7527 -0.2618 20622TIP3 OH218439 11.438 2.259 9.186 -0.0056 -0.0359 0.6798 20622TIP3 H118440 11.429 2.218 9.100 -0.8592 0.2919 0.6063 20622TIP3 H218441 11.462 2.350 9.166 0.4754 -0.1295 0.8104 20623TIP3 OH218442 11.342 9.608 3.285 -0.1699 -0.7240 -0.1503 20623TIP3 H118443 11.269 9.670 3.278 -0.0784 -0.6177 -0.1560 20623TIP3 H218444 11.414 9.650 3.239 0.0883 -0.5373 0.4204 20624TIP3 OH218445 4.301 0.356 12.668 0.3049 0.2168 -0.3101 20624TIP3 H118446 4.280 0.323 12.756 -1.2995 1.5517 -0.1297 20624TIP3 H218447 4.396 0.366 12.668 0.3815 -0.2392 1.1168 20625TIP3 OH218448 3.731 5.149 1.405 -0.5724 0.6154 0.0666 20625TIP3 H118449 3.753 5.185 1.492 -0.4885 0.8038 -0.0323 20625TIP3 H218450 3.811 5.160 1.354 -0.2793 -0.4465 0.2675 20626TIP3 OH218451 8.854 1.912 3.778 0.3596 -0.4853 -0.0093 20626TIP3 H118452 8.940 1.874 3.797 0.2526 -0.1189 1.2525 20626TIP3 H218453 8.870 1.970 3.704 1.1777 -0.4792 0.1581 20627TIP3 OH218454 1.962 8.495 2.872 0.3098 0.1102 0.4674 20627TIP3 H118455 2.028 8.546 2.825 -1.6269 0.5043 -2.0736 20627TIP3 H218456 1.984 8.404 2.852 -0.7723 0.2802 -1.8218 20628TIP3 OH218457 6.732 5.477 11.702 0.1872 -0.5772 -0.1276 20628TIP3 H118458 6.719 5.390 11.739 0.9251 0.4777 2.9281 20628TIP3 H218459 6.803 5.515 11.754 1.7963 0.9135 -3.1655 20629TIP3 OH218460 11.494 7.537 9.288 0.0124 -0.0565 0.3532 20629TIP3 H118461 11.555 7.554 9.216 0.6862 -1.6057 0.5254 20629TIP3 H218462 11.477 7.442 9.283 -0.1857 -0.1314 2.0351 20630TIP3 OH218463 1.443 10.832 9.293 -0.0681 -0.0630 -0.8151 20630TIP3 H118464 1.416 10.748 9.331 0.9445 0.0322 0.1767 20630TIP3 H218465 1.464 10.887 9.369 -1.6152 1.4363 -1.4071 20631TIP3 OH218466 5.833 9.584 11.709 -0.2570 0.0137 0.1452 20631TIP3 H118467 5.800 9.535 11.784 3.4773 -2.9245 0.1594 20631TIP3 H218468 5.899 9.643 11.745 -0.0194 0.2140 -0.6010 20632TIP3 OH218469 2.796 3.790 8.922 0.3110 -0.3908 -0.1541 20632TIP3 H118470 2.804 3.885 8.931 -1.2218 -0.2488 -0.0420 20632TIP3 H218471 2.806 3.757 9.011 2.2575 -0.5018 -0.3564 20633TIP3 OH218472 5.298 2.192 8.356 -0.0626 -0.2110 0.5638 20633TIP3 H118473 5.240 2.137 8.303 -1.9783 2.1942 -0.0464 20633TIP3 H218474 5.362 2.228 8.294 -0.9168 0.8322 0.2458 20634TIP3 OH218475 11.556 3.929 0.009 -0.3412 -0.0995 -0.6256 20634TIP3 H118476 11.565 3.835 0.025 4.5046 0.0149 -1.3036 20634TIP3 H218477 11.562 3.969 0.096 3.5189 -0.3778 -0.5922 20635TIP3 OH218478 1.776 5.209 0.690 -0.4553 -0.0964 -0.1971 20635TIP3 H118479 1.868 5.198 0.714 -0.5480 1.9268 1.4359 20635TIP3 H218480 1.729 5.149 0.748 -0.2776 0.6122 0.7155 20636TIP3 OH218481 1.450 7.549 4.548 0.4921 0.1287 0.4302 20636TIP3 H118482 1.407 7.619 4.500 3.1578 -0.2083 -2.7892 20636TIP3 H218483 1.524 7.591 4.592 0.1162 -0.1576 1.3597 20637TIP3 OH218484 2.654 9.972 3.648 -0.2025 -0.0140 -0.9608 20637TIP3 H118485 2.705 9.905 3.692 -0.2554 0.8690 0.4880 20637TIP3 H218486 2.684 9.968 3.557 0.8683 -0.9707 -0.5953 20638TIP3 OH218487 5.292 1.889 1.103 0.1143 -0.6143 -0.5011 20638TIP3 H118488 5.205 1.928 1.104 0.7355 0.8357 -0.7269 20638TIP3 H218489 5.324 1.904 1.015 1.1215 0.1297 -0.0292 20639TIP3 OH218490 4.360 7.162 12.770 0.0315 0.0985 0.3147 20639TIP3 H118491 4.456 7.157 12.766 0.0205 0.4213 -0.6180 20639TIP3 H218492 4.337 7.111 12.848 1.0965 1.9615 1.9382 20640TIP3 OH218493 7.522 11.330 0.092 -0.0131 -0.0605 0.3399 20640TIP3 H118494 7.478 11.414 0.110 -0.1143 -0.2977 1.2127 20640TIP3 H218495 7.553 11.339 0.002 0.2511 1.0392 0.5281 20641TIP3 OH218496 9.022 2.417 8.182 0.2178 -0.0372 -0.2670 20641TIP3 H118497 8.934 2.455 8.183 0.9003 1.6566 -0.3577 20641TIP3 H218498 9.060 2.444 8.265 1.1006 0.4060 -0.8067 20642TIP3 OH218499 8.457 5.782 0.734 -0.6470 -0.1853 -0.1521 20642TIP3 H118500 8.518 5.743 0.797 -0.3709 1.5543 0.7190 20642TIP3 H218501 8.374 5.738 0.751 -0.3816 -0.3192 0.8761 20643TIP3 OH218502 1.235 8.076 4.549 -0.6804 0.0347 -0.6539 20643TIP3 H118503 1.272 8.007 4.603 -1.9354 -0.5686 -0.5264 20643TIP3 H218504 1.303 8.144 4.547 0.2930 -0.8979 -0.2170 20644TIP3 OH218505 8.100 10.856 12.952 0.3379 0.0700 0.0526 20644TIP3 H118506 8.032 10.859 13.020 -0.8685 -1.2472 -1.0380 20644TIP3 H218507 8.180 10.883 12.997 -0.4551 -0.5881 1.9614 20645TIP3 OH218508 5.704 5.835 0.903 -0.1717 -0.4565 -0.3678 20645TIP3 H118509 5.766 5.762 0.901 1.3957 0.8386 -1.6293 20645TIP3 H218510 5.672 5.837 0.993 1.2023 -1.5065 0.1785 20646TIP3 OH218511 6.497 4.344 9.987 0.3984 -0.0394 0.2939 20646TIP3 H118512 6.487 4.419 10.046 -0.5321 0.3557 -0.3489 20646TIP3 H218513 6.525 4.382 9.904 1.0175 -0.5284 0.2658 20647TIP3 OH218514 4.295 5.739 1.707 -0.1787 0.4992 0.0122 20647TIP3 H118515 4.244 5.820 1.708 -0.6280 0.2215 -0.2458 20647TIP3 H218516 4.255 5.686 1.638 -0.6222 -0.4152 0.9448 20648TIP3 OH218517 4.353 7.058 10.812 0.7351 -0.6191 0.0937 20648TIP3 H118518 4.396 6.976 10.789 0.3677 -0.8557 0.2358 20648TIP3 H218519 4.385 7.121 10.748 0.8875 -0.9166 -0.1240 20649TIP3 OH218520 11.340 6.257 11.616 -0.3008 0.2810 -0.4609 20649TIP3 H118521 11.357 6.320 11.686 -3.9150 0.9362 0.0257 20649TIP3 H218522 11.341 6.172 11.660 1.7638 0.1809 -0.5757 20650TIP3 OH218523 6.271 4.814 8.690 0.1019 0.5056 -0.2116 20650TIP3 H118524 6.364 4.796 8.678 0.0126 -0.8391 0.8483 20650TIP3 H218525 6.269 4.892 8.746 0.5912 0.4726 -0.1406 20651TIP3 OH218526 6.095 0.819 11.789 -0.3910 -0.0827 0.3055 20651TIP3 H118527 6.095 0.747 11.726 1.3203 1.0864 -1.1437 20651TIP3 H218528 6.109 0.897 11.735 1.6204 0.9278 2.1497 20652TIP3 OH218529 4.541 8.066 8.636 -0.2570 0.0738 0.1706 20652TIP3 H118530 4.591 8.037 8.559 0.5289 -1.1108 1.0777 20652TIP3 H218531 4.549 8.161 8.635 0.2768 0.0387 -0.8668 20653TIP3 OH218532 1.633 0.129 0.982 -0.3934 0.5303 -0.3950 20653TIP3 H118533 1.674 0.153 0.899 1.5747 -1.3874 -0.0692 20653TIP3 H218534 1.580 0.051 0.961 -0.9638 0.8252 -0.0814 20654TIP3 OH218535 1.456 4.073 8.965 0.0282 -0.1758 0.0530 20654TIP3 H118536 1.454 4.158 8.919 -1.2329 -0.1687 0.0972 20654TIP3 H218537 1.397 4.085 9.039 -1.2930 -1.5266 -0.7354 20655TIP3 OH218538 7.962 7.827 12.557 -0.0319 -0.0336 0.2889 20655TIP3 H118539 7.873 7.835 12.526 0.2721 -0.4934 -0.7377 20655TIP3 H218540 7.953 7.815 12.652 -0.9608 1.4865 0.4235 20656TIP3 OH218541 1.791 11.265 9.008 -0.1403 -0.2196 0.1584 20656TIP3 H118542 1.735 11.326 8.960 -1.6784 -1.2601 0.5588 20656TIP3 H218543 1.835 11.318 9.073 1.2532 1.0646 -1.7143 20657TIP3 OH218544 4.533 5.520 1.401 0.1826 -0.3627 -0.1822 20657TIP3 H118545 4.490 5.435 1.413 1.5328 -1.0590 -0.0979 20657TIP3 H218546 4.624 5.498 1.383 0.3114 1.0360 -1.4025 20658TIP3 OH218547 10.530 1.977 12.040 -0.1875 -0.7243 0.1841 20658TIP3 H118548 10.606 2.028 12.068 0.3587 -1.4039 -0.0568 20658TIP3 H218549 10.475 1.971 12.119 1.6047 -3.1082 1.3621 20659TIP3 OH218550 8.487 0.947 9.811 -0.1132 -0.8357 0.2362 20659TIP3 H118551 8.578 0.977 9.823 -0.7195 0.8413 0.9891 20659TIP3 H218552 8.491 0.888 9.736 1.4544 -0.0632 -0.3397 20660TIP3 OH218553 8.611 7.468 12.660 0.8985 0.0501 -0.0885 20660TIP3 H118554 8.641 7.411 12.589 2.3052 0.6460 -0.0124 20660TIP3 H218555 8.683 7.465 12.724 1.5657 2.7552 -0.5798 20661TIP3 OH218556 0.089 0.069 0.942 -0.2195 -0.1892 0.1308 20661TIP3 H118557 0.167 0.117 0.972 -0.6069 0.4536 0.1340 20661TIP3 H218558 0.015 0.120 0.976 -0.6393 -1.4034 1.0613 20662TIP3 OH218559 5.239 11.484 0.476 -0.2944 0.2636 0.5698 20662TIP3 H118560 5.175 11.520 0.538 -1.2364 -1.7309 0.8460 20662TIP3 H218561 5.201 11.503 0.390 -1.8831 -1.7859 0.7378 20663TIP3 OH218562 9.664 4.843 9.799 0.2896 -0.0560 -0.0598 20663TIP3 H118563 9.574 4.860 9.772 0.3429 2.2622 0.9757 20663TIP3 H218564 9.663 4.850 9.894 1.2085 -2.1058 0.1487 20664TIP3 OH218565 5.735 6.462 1.913 -0.5683 0.7590 -0.0497 20664TIP3 H118566 5.814 6.416 1.942 -0.7761 -1.0911 -2.1624 20664TIP3 H218567 5.672 6.447 1.983 -0.0063 -0.5097 0.2217 20665TIP3 OH218568 5.927 11.364 2.787 -0.5371 -0.6322 0.1273 20665TIP3 H118569 5.978 11.302 2.838 1.1546 -0.2522 -1.0170 20665TIP3 H218570 5.844 11.372 2.834 1.0135 -0.0776 2.9702 20666TIP3 OH218571 0.562 2.278 8.893 -0.3939 -0.1947 -0.0305 20666TIP3 H118572 0.564 2.331 8.813 -0.6092 -2.0424 -1.3490 20666TIP3 H218573 0.564 2.341 8.964 -0.9304 1.5699 -1.4942 20667TIP3 OH218574 7.152 10.880 9.425 -0.0469 0.3807 -0.2612 20667TIP3 H118575 7.183 10.862 9.514 -1.3319 0.4347 0.2219 20667TIP3 H218576 7.231 10.899 9.375 0.7579 -0.2672 0.7222 20668TIP3 OH218577 0.332 1.877 2.035 -0.4167 0.2126 0.1910 20668TIP3 H118578 0.345 1.971 2.048 0.3639 0.0407 0.7480 20668TIP3 H218579 0.382 1.836 2.106 -1.1979 -0.6115 0.2765 20669TIP3 OH218580 6.779 0.990 11.360 0.5156 -0.3405 -0.1849 20669TIP3 H118581 6.825 1.029 11.435 -1.1408 0.2887 0.5540 20669TIP3 H218582 6.830 1.017 11.284 1.1849 0.6015 0.5699 20670TIP3 OH218583 8.932 4.129 12.508 0.0315 0.4508 -0.2243 20670TIP3 H118584 9.013 4.103 12.552 -0.4024 0.2288 0.4520 20670TIP3 H218585 8.872 4.149 12.579 -0.7984 -0.2778 -0.7083 20671TIP3 OH218586 2.066 3.012 10.477 -0.3142 -0.0152 0.3792 20671TIP3 H118587 2.014 3.093 10.479 -0.7417 -0.2881 0.4662 20671TIP3 H218588 2.054 2.974 10.564 0.7148 0.3373 0.6879 20672TIP3 OH218589 11.420 7.107 2.889 -0.2606 0.4930 -0.1461 20672TIP3 H118590 11.455 7.055 2.961 -1.9489 0.0448 0.3848 20672TIP3 H218591 11.462 7.192 2.899 0.6345 -0.0052 0.4794 20673TIP3 OH218592 5.705 0.022 4.311 -0.4181 0.4058 0.1138 20673TIP3 H118593 5.644 0.080 4.357 -1.6430 -0.8582 0.1723 20673TIP3 H218594 5.649 -0.047 4.275 0.6574 0.6821 -2.2477 20674TIP3 OH218595 6.858 10.625 8.550 0.4052 0.0704 -0.1172 20674TIP3 H118596 6.774 10.669 8.554 0.6473 0.4530 1.1980 20674TIP3 H218597 6.841 10.546 8.498 -0.7002 0.2649 -0.0727 20675TIP3 OH218598 4.879 5.129 10.227 -0.7861 -0.4497 -0.1490 20675TIP3 H118599 4.929 5.103 10.305 -2.4855 0.4300 1.3205 20675TIP3 H218600 4.899 5.222 10.217 -0.2461 -0.6542 -1.0600 20676TIP3 OH218601 8.319 10.091 2.925 0.6807 0.0948 -0.0050 20676TIP3 H118602 8.339 10.181 2.896 0.8584 0.3212 0.8048 20676TIP3 H218603 8.391 10.039 2.890 0.9913 0.3942 0.1798 20677TIP3 OH218604 6.608 11.133 0.637 0.8422 0.4218 -0.1618 20677TIP3 H118605 6.653 11.212 0.607 0.0305 1.5033 1.3628 20677TIP3 H218606 6.542 11.117 0.569 1.4192 0.6698 -0.7976 20678TIP3 OH218607 11.764 8.388 8.911 0.4511 -0.5299 0.3251 20678TIP3 H118608 11.700 8.398 8.840 0.5404 -1.2770 0.1280 20678TIP3 H218609 11.811 8.471 8.914 0.6208 -0.5839 -0.6647 20679TIP3 OH218610 9.621 4.983 8.928 0.2191 -0.6027 0.1727 20679TIP3 H118611 9.612 4.900 8.882 -0.5040 -0.2713 -0.3044 20679TIP3 H218612 9.576 5.046 8.872 0.9018 0.1467 0.4450 20680TIP3 OH218613 4.381 0.896 4.497 0.4683 0.1111 0.1993 20680TIP3 H118614 4.467 0.902 4.539 1.0557 0.5284 -1.0214 20680TIP3 H218615 4.400 0.887 4.404 -0.8138 0.5843 -0.1363 20681TIP3 OH218616 1.182 8.218 0.641 -0.2369 -0.0677 -0.3412 20681TIP3 H118617 1.153 8.141 0.690 0.6982 -1.7956 -2.3653 20681TIP3 H218618 1.122 8.222 0.566 -0.0267 0.9677 -0.4624 20682TIP3 OH218619 8.068 10.926 10.919 0.4135 -0.8300 -0.1684 20682TIP3 H118620 7.995 10.867 10.902 0.1579 -0.8986 1.0809 20682TIP3 H218621 8.041 10.976 10.996 0.2606 1.5423 -1.6696 20683TIP3 OH218622 0.836 5.224 10.771 0.2296 0.7372 0.4510 20683TIP3 H118623 0.882 5.154 10.818 -1.1109 0.0788 0.8586 20683TIP3 H218624 0.753 5.183 10.744 -0.8207 2.3115 1.1499 20684TIP3 OH218625 0.711 3.165 12.047 -0.2844 0.1673 0.0091 20684TIP3 H118626 0.792 3.216 12.049 0.5795 -1.1625 1.7849 20684TIP3 H218627 0.711 3.117 12.130 -3.0271 0.3021 0.1675 20685TIP3 OH218628 0.775 6.364 3.212 -0.1333 0.1689 -0.0965 20685TIP3 H118629 0.750 6.417 3.288 1.1177 0.3486 0.2072 20685TIP3 H218630 0.705 6.378 3.148 -1.6722 -0.6766 1.3274 20686TIP3 OH218631 3.566 10.452 2.545 0.4319 -0.0466 -0.0304 20686TIP3 H118632 3.557 10.527 2.487 0.4816 -1.2814 -1.7044 20686TIP3 H218633 3.497 10.392 2.517 0.7824 -0.8901 0.8574 20687TIP3 OH218634 10.735 8.860 11.939 0.2735 0.1016 -0.1572 20687TIP3 H118635 10.725 8.817 12.024 -1.5247 0.3804 -0.1922 20687TIP3 H218636 10.646 8.884 11.913 0.7080 -0.4430 -2.3808 20688TIP3 OH218637 8.047 5.920 0.323 0.1649 -0.4193 -0.2075 20688TIP3 H118638 7.996 5.844 0.351 -0.8345 -0.1415 -1.2202 20688TIP3 H218639 8.126 5.883 0.283 -0.0334 -0.9058 -0.1496 20689TIP3 OH218640 5.577 3.350 1.172 0.1950 0.2284 0.2143 20689TIP3 H118641 5.631 3.336 1.250 1.1640 1.3234 -0.2215 20689TIP3 H218642 5.626 3.414 1.120 1.4381 -3.0046 -3.0677 20690TIP3 OH218643 1.289 1.466 2.831 0.6507 0.0069 0.1831 20690TIP3 H118644 1.367 1.512 2.862 1.8027 -0.7294 -1.4354 20690TIP3 H218645 1.271 1.402 2.900 0.4948 1.2248 1.3148 20691TIP3 OH218646 10.884 11.734 10.170 0.5567 -0.5562 -0.4385 20691TIP3 H118647 10.870 11.802 10.236 -1.8284 -0.4242 -0.9773 20691TIP3 H218648 10.927 11.663 10.217 1.2057 0.5100 0.6279 20692TIP3 OH218649 10.054 4.294 12.581 0.1135 -0.0492 0.0185 20692TIP3 H118650 9.970 4.300 12.625 -0.0682 0.1849 -0.3548 20692TIP3 H218651 10.099 4.222 12.625 0.0709 0.3922 0.8054 20693TIP3 OH218652 2.558 4.949 11.079 -0.3863 0.2028 -0.1744 20693TIP3 H118653 2.623 4.911 11.021 1.6869 -1.7618 3.0845 20693TIP3 H218654 2.496 4.879 11.097 -1.1958 0.8745 -0.2832 20694TIP3 OH218655 7.466 4.189 12.077 -0.5447 -0.0416 0.2606 20694TIP3 H118656 7.426 4.260 12.126 -1.3659 -1.8679 2.4249 20694TIP3 H218657 7.539 4.229 12.031 1.1992 1.6709 4.1066 20695TIP3 OH218658 2.435 3.825 9.970 -0.1717 -0.1923 -0.0919 20695TIP3 H118659 2.529 3.822 9.951 -0.2642 -0.4382 -0.5292 20695TIP3 H218660 2.430 3.831 10.066 0.3018 0.7799 -0.1164 20696TIP3 OH218661 11.623 2.644 9.090 -0.2061 -0.3956 -0.1396 20696TIP3 H118662 11.641 2.709 9.022 0.7011 -0.3203 0.1661 20696TIP3 H218663 11.666 2.565 9.059 -1.4042 -0.9112 -0.5686 20697TIP3 OH218664 9.226 6.851 2.025 0.5221 -0.1904 0.0123 20697TIP3 H118665 9.232 6.755 2.022 1.1391 -0.1385 -0.5859 20697TIP3 H218666 9.140 6.868 2.065 0.8342 -0.9865 1.0783 20698TIP3 OH218667 10.167 4.804 2.736 -0.3262 -0.0335 0.1936 20698TIP3 H118668 10.246 4.749 2.739 0.6243 1.1141 -1.6170 20698TIP3 H218669 10.198 4.892 2.758 -1.5592 0.0655 1.6660 20699TIP3 OH218670 1.234 7.131 0.432 0.6165 -0.1909 0.2531 20699TIP3 H118671 1.274 7.132 0.519 0.5015 1.1394 0.3205 20699TIP3 H218672 1.140 7.134 0.449 0.5851 -0.2627 0.0926 20700TIP3 OH218673 10.692 1.741 9.223 0.5632 -0.2123 0.0126 20700TIP3 H118674 10.663 1.651 9.238 0.3433 -0.2665 -0.7329 20700TIP3 H218675 10.778 1.745 9.265 0.1745 -0.4962 0.8721 20701TIP3 OH218676 10.510 1.778 1.428 0.2788 0.1915 -0.6960 20701TIP3 H118677 10.573 1.740 1.488 -0.1018 -0.3278 -0.6179 20701TIP3 H218678 10.424 1.757 1.467 0.0513 0.7466 -0.8796 20702TIP3 OH218679 9.911 5.045 3.629 -0.2519 0.2777 0.2200 20702TIP3 H118680 9.861 4.997 3.695 -1.7013 0.4380 -0.7241 20702TIP3 H218681 9.974 4.982 3.595 -0.9911 -0.4628 0.2002 20703TIP3 OH218682 7.230 4.496 10.856 0.5482 -0.4740 -0.6618 20703TIP3 H118683 7.199 4.566 10.800 -0.1127 -1.1811 -1.1900 20703TIP3 H218684 7.325 4.511 10.863 0.4879 0.1634 -1.1838 20704TIP3 OH218685 4.790 3.256 12.360 0.3277 0.1396 -0.0479 20704TIP3 H118686 4.836 3.256 12.276 -1.1847 0.6462 -0.9059 20704TIP3 H218687 4.727 3.328 12.354 -0.6103 -0.5481 1.0633 20705TIP3 OH218688 2.719 9.314 8.056 0.4671 0.2041 -0.1677 20705TIP3 H118689 2.681 9.362 7.983 0.3201 -0.5996 -0.6313 20705TIP3 H218690 2.643 9.284 8.107 0.5186 -0.2805 -0.3688 20706TIP3 OH218691 6.170 0.760 2.926 -0.1551 -0.4074 0.1863 20706TIP3 H118692 6.212 0.676 2.908 -1.8270 -1.3126 0.2994 20706TIP3 H218693 6.096 0.764 2.864 -0.5920 0.6029 0.7415 20707TIP3 OH218694 4.001 6.603 0.950 -0.0154 0.1936 0.0292 20707TIP3 H118695 4.061 6.557 0.891 -2.3973 -0.2697 -2.2244 20707TIP3 H218696 4.048 6.683 0.974 2.2951 -1.1015 0.1207 20708TIP3 OH218697 8.469 1.129 11.766 -0.5027 -0.6317 -0.5659 20708TIP3 H118698 8.393 1.119 11.823 -0.5571 1.6666 -0.1676 20708TIP3 H218699 8.454 1.209 11.718 2.5401 1.1254 1.0611 20709TIP3 OH218700 3.393 8.324 12.911 0.3817 0.3642 0.1027 20709TIP3 H118701 3.409 8.295 13.001 -0.2278 0.4621 0.2440 20709TIP3 H218702 3.466 8.287 12.861 0.2857 -0.3713 0.4924 20710TIP3 OH218703 3.092 6.648 1.795 -0.1102 0.3424 -0.1373 20710TIP3 H118704 3.014 6.616 1.749 0.7610 -1.8778 -0.1784 20710TIP3 H218705 3.068 6.647 1.887 -0.4239 0.5324 -0.2168 20711TIP3 OH218706 1.825 10.088 2.174 -0.5803 0.4299 -0.2938 20711TIP3 H118707 1.873 10.071 2.255 -0.6170 1.7121 0.0263 20711TIP3 H218708 1.773 10.009 2.159 2.1213 -1.3644 -1.0728 20712TIP3 OH218709 5.683 10.269 10.074 -0.0658 -0.6169 -0.5550 20712TIP3 H118710 5.712 10.297 9.987 1.6101 -1.0644 -0.1968 20712TIP3 H218711 5.618 10.333 10.100 -0.9615 -0.7369 -2.3219 20713TIP3 OH218712 0.301 1.056 9.811 0.2884 0.0428 0.1732 20713TIP3 H118713 0.215 1.059 9.853 0.6272 2.1205 0.8478 20713TIP3 H218714 0.283 1.068 9.718 -0.3078 -2.3115 -0.0639 20714TIP3 OH218715 10.648 0.664 12.373 -0.6317 -0.5036 -0.0882 20714TIP3 H118716 10.678 0.710 12.295 -0.7403 0.8416 0.6357 20714TIP3 H218717 10.585 0.600 12.340 -0.8275 0.1785 -1.0792 20715TIP3 OH218718 4.239 1.952 3.359 -0.0781 -0.5908 0.0420 20715TIP3 H118719 4.170 1.893 3.389 -1.3635 0.4237 -0.8028 20715TIP3 H218720 4.226 2.032 3.410 -0.2010 -0.0227 -0.8525 20716TIP3 OH218721 9.404 2.199 0.973 -0.1696 0.0567 0.2760 20716TIP3 H118722 9.447 2.125 1.016 -1.0098 -1.4297 -1.3363 20716TIP3 H218723 9.319 2.165 0.945 -0.2726 1.4145 -1.2027 20717TIP3 OH218724 1.301 3.259 3.252 0.1605 -0.4439 -0.6480 20717TIP3 H118725 1.369 3.259 3.185 0.5997 -0.9954 -0.2063 20717TIP3 H218726 1.321 3.183 3.307 -0.6996 -0.5026 -0.4024 20718TIP3 OH218727 2.716 6.137 0.326 -0.0552 0.0221 -0.5678 20718TIP3 H118728 2.624 6.153 0.346 -0.4169 -1.4063 -0.9265 20718TIP3 H218729 2.757 6.127 0.411 -0.0891 1.2862 -0.3849 20719TIP3 OH218730 7.120 1.934 10.095 -0.4004 -0.4607 -0.4780 20719TIP3 H118731 7.079 2.015 10.064 0.4029 -0.2094 -0.8948 20719TIP3 H218732 7.047 1.872 10.102 -1.2190 0.5958 0.9382 20720TIP3 OH218733 3.203 7.275 8.594 -0.1365 -0.3105 -0.2269 20720TIP3 H118734 3.173 7.276 8.503 -2.0834 0.5431 0.3662 20720TIP3 H218735 3.181 7.362 8.627 3.2480 0.4791 0.3014 20721TIP3 OH218736 1.964 9.402 9.223 -0.2055 0.0462 0.5548 20721TIP3 H118737 1.948 9.440 9.309 -1.7250 -1.4839 0.9938 20721TIP3 H218738 2.054 9.369 9.227 -0.7127 -1.2631 2.0861 20722TIP3 OH218739 7.472 11.790 0.716 -0.1231 0.3579 -0.4190 20722TIP3 H118740 7.547 11.829 0.763 -0.6930 -0.5890 1.3602 20722TIP3 H218741 7.512 11.736 0.648 0.8297 -0.0079 0.4013 20723TIP3 OH218742 1.104 1.250 11.260 0.5864 -0.2973 0.1051 20723TIP3 H118743 1.094 1.155 11.268 -0.2282 -0.3814 -1.6113 20723TIP3 H218744 1.164 1.262 11.186 1.0225 0.5412 0.5700 20724TIP3 OH218745 5.591 8.076 12.102 0.1466 0.6435 0.0519 20724TIP3 H118746 5.526 8.071 12.173 -0.3421 2.4662 -0.2262 20724TIP3 H218747 5.638 8.158 12.118 1.6430 -0.0984 -0.4036 20725TIP3 OH218748 1.668 11.192 2.313 0.2301 0.2676 0.0749 20725TIP3 H118749 1.735 11.125 2.305 1.2149 1.4293 -3.6854 20725TIP3 H218750 1.586 11.142 2.323 1.2569 -1.3030 1.1031 20726TIP3 OH218751 9.888 0.793 0.252 0.0311 0.1308 0.5754 20726TIP3 H118752 9.968 0.740 0.245 -1.3457 -2.0134 0.2611 20726TIP3 H218753 9.917 0.882 0.231 1.8068 -1.0400 -2.7132 20727TIP3 OH218754 1.102 9.945 11.453 0.1331 0.2697 -0.3327 20727TIP3 H118755 1.133 10.030 11.483 0.9766 0.1999 -0.9553 20727TIP3 H218756 1.032 9.964 11.391 0.0652 0.4947 -0.1857 20728TIP3 OH218757 1.851 6.264 10.369 -0.3582 0.2315 0.4321 20728TIP3 H118758 1.813 6.250 10.455 0.8935 1.6920 1.2686 20728TIP3 H218759 1.905 6.343 10.378 0.0151 0.2870 -1.6181 20729TIP3 OH218760 5.396 0.885 10.442 0.6446 0.2919 -0.3061 20729TIP3 H118761 5.324 0.948 10.448 -0.1744 -0.5762 -0.5535 20729TIP3 H218762 5.384 0.843 10.356 2.1526 0.9324 -0.8588 20730TIP3 OH218763 10.081 0.706 9.323 -0.8377 0.1168 0.1781 20730TIP3 H118764 10.045 0.664 9.245 -2.6675 1.8099 0.0312 20730TIP3 H218765 10.006 0.749 9.364 0.7370 2.6475 0.6438 20731TIP3 OH218766 3.858 0.879 1.377 0.1617 -0.3849 0.1497 20731TIP3 H118767 3.949 0.851 1.388 0.1703 0.1551 1.8599 20731TIP3 H218768 3.806 0.806 1.411 0.0456 0.0835 1.0077 20732TIP3 OH218769 1.232 1.817 10.832 0.4946 0.9374 -0.1509 20732TIP3 H118770 1.181 1.833 10.911 0.2047 -0.0071 -0.1364 20732TIP3 H218771 1.288 1.742 10.854 -0.5414 -0.2068 -1.2452 20733TIP3 OH218772 6.879 7.076 3.666 -0.1316 -0.0227 0.5549 20733TIP3 H118773 6.890 7.116 3.581 0.3971 -0.2630 0.5083 20733TIP3 H218774 6.862 7.149 3.726 -0.4320 0.1495 0.2627 20734TIP3 OH218775 1.533 6.566 2.051 0.4125 -0.2456 -0.5706 20734TIP3 H118776 1.566 6.635 2.108 1.3897 -0.3144 -1.0392 20734TIP3 H218777 1.439 6.584 2.044 0.4717 0.4133 0.1492 20735TIP3 OH218778 3.021 4.942 8.344 0.0652 0.2731 -0.1678 20735TIP3 H118779 2.966 4.865 8.334 0.0945 0.1704 0.4361 20735TIP3 H218780 3.028 4.979 8.256 0.6026 -0.7844 -0.5765 20736TIP3 OH218781 1.803 6.386 3.429 0.0434 0.0947 -0.6874 20736TIP3 H118782 1.877 6.435 3.463 -1.5733 0.5493 2.7157 20736TIP3 H218783 1.732 6.450 3.423 -1.7509 -1.2721 2.5846 20737TIP3 OH218784 2.605 6.821 4.379 -0.4817 -0.2949 0.2426 20737TIP3 H118785 2.549 6.872 4.438 -2.2738 -2.2488 0.3430 20737TIP3 H218786 2.685 6.874 4.370 -0.9635 1.0316 2.7746 20738TIP3 OH218787 8.446 2.365 2.600 -0.1143 0.1555 -0.7868 20738TIP3 H118788 8.464 2.442 2.654 0.3969 -0.2805 -0.3187 20738TIP3 H218789 8.477 2.291 2.653 -0.6990 -0.3821 -1.1795 20739TIP3 OH218790 1.123 3.607 1.688 -0.0109 -0.3417 -0.4016 20739TIP3 H118791 1.172 3.526 1.693 -0.2869 -0.5065 -0.3430 20739TIP3 H218792 1.168 3.658 1.621 1.0257 0.0589 0.5742 20740TIP3 OH218793 3.667 2.958 9.132 0.2348 -0.2155 0.1805 20740TIP3 H118794 3.722 3.036 9.144 2.2284 -1.1064 -2.3025 20740TIP3 H218795 3.723 2.897 9.084 -2.0979 -2.2494 -0.1002 20741TIP3 OH218796 2.134 5.264 11.633 -0.0102 -0.3885 0.5634 20741TIP3 H118797 2.048 5.224 11.638 -0.3057 -0.0197 -0.9744 20741TIP3 H218798 2.191 5.206 11.683 -0.9978 -1.0560 0.9442 20742TIP3 OH218799 11.176 1.894 11.974 0.3838 -0.5945 -0.4574 20742TIP3 H118800 11.083 1.910 11.986 0.3036 -1.7346 0.6480 20742TIP3 H218801 11.192 1.909 11.880 -0.5554 1.2117 -0.3534 20743TIP3 OH218802 2.905 7.266 10.764 0.3464 -0.7196 0.3772 20743TIP3 H118803 2.998 7.285 10.754 0.4104 -1.8633 -2.0923 20743TIP3 H218804 2.863 7.352 10.758 1.2050 -0.2428 1.0176 20744TIP3 OH218805 8.550 3.133 8.651 -0.7520 -0.1679 -0.6327 20744TIP3 H118806 8.486 3.106 8.716 0.3215 0.2751 0.6511 20744TIP3 H218807 8.621 3.068 8.659 0.8198 1.6294 0.8983 20745TIP3 OH218808 3.937 6.239 2.558 0.0557 0.1054 0.1981 20745TIP3 H118809 4.028 6.243 2.528 -0.6307 1.9519 -1.9478 20745TIP3 H218810 3.886 6.225 2.479 -1.5951 -0.2045 1.2655 20746TIP3 OH218811 8.932 7.373 3.506 0.3288 0.3762 -0.2427 20746TIP3 H118812 8.887 7.456 3.515 -0.8123 0.1275 -2.7799 20746TIP3 H218813 8.989 7.384 3.430 2.1162 -0.3822 0.9197 20747TIP3 OH218814 3.867 1.093 1.147 0.2318 0.3258 -0.7381 20747TIP3 H118815 3.959 1.114 1.163 0.8088 -0.9306 -2.2512 20747TIP3 H218816 3.832 1.072 1.234 2.3176 -2.7244 -0.4848 20748TIP3 OH218817 9.454 1.299 4.028 -0.0610 -0.2647 0.5358 20748TIP3 H118818 9.415 1.386 4.030 -0.4361 -0.4113 -0.3647 20748TIP3 H218819 9.544 1.314 3.997 -1.1849 -0.5372 -3.3650 20749TIP3 OH218820 5.295 4.631 0.352 0.1112 0.5144 0.0667 20749TIP3 H118821 5.242 4.575 0.408 -0.3978 -0.4341 -1.3025 20749TIP3 H218822 5.373 4.579 0.333 -0.3744 0.2264 -1.2348 20750TIP3 OH218823 3.405 8.960 8.411 -0.2626 -0.5829 -0.7405 20750TIP3 H118824 3.472 8.996 8.469 -0.0379 -1.8640 -0.1716 20750TIP3 H218825 3.369 9.036 8.365 2.6862 0.0124 -2.2746 20751TIP3 OH218826 1.880 0.853 11.840 0.0985 0.2671 -0.4787 20751TIP3 H118827 1.872 0.846 11.935 1.6192 1.5124 -0.2284 20751TIP3 H218828 1.827 0.930 11.817 -0.7021 -0.3462 -0.7221 20752TIP3 OH218829 7.273 2.935 3.224 1.1467 -0.2953 0.0183 20752TIP3 H118830 7.298 3.024 3.200 0.1141 -0.5364 -2.1455 20752TIP3 H218831 7.352 2.883 3.209 0.3856 -0.5793 -4.0370 20753TIP3 OH218832 1.659 0.490 0.033 -0.4491 -0.2143 -0.0239 20753TIP3 H118833 1.640 0.542 0.111 1.7733 0.3220 0.2441 20753TIP3 H218834 1.748 0.515 0.009 -0.4640 -1.6171 -1.7535 20754TIP3 OH218835 10.171 7.345 2.527 0.1311 -0.3245 0.1684 20754TIP3 H118836 10.185 7.267 2.473 -3.0698 -1.0809 0.2212 20754TIP3 H218837 10.239 7.406 2.499 1.8213 -2.5556 -0.9490 20755TIP3 OH218838 7.083 7.896 12.836 0.0151 -0.0449 0.0738 20755TIP3 H118839 7.000 7.854 12.859 -0.1867 -0.1067 -0.7147 20755TIP3 H218840 7.079 7.903 12.740 1.4008 -1.0263 -0.0750 20756TIP3 OH218841 0.124 0.813 0.382 0.4397 -0.1448 -0.3392 20756TIP3 H118842 0.120 0.883 0.446 1.1311 1.3445 -1.8650 20756TIP3 H218843 0.052 0.831 0.321 0.0918 -1.2660 -0.2987 20757TIP3 OH218844 5.084 11.074 10.177 -0.6211 -0.0294 -0.5693 20757TIP3 H118845 5.010 11.035 10.132 -1.5035 0.2928 0.5456 20757TIP3 H218846 5.107 11.011 10.245 -0.6992 0.4298 -0.1069 20758TIP3 OH218847 6.419 7.342 4.117 0.0600 0.5647 -0.8885 20758TIP3 H118848 6.500 7.339 4.065 0.1822 0.5788 -0.7000 20758TIP3 H218849 6.439 7.291 4.195 0.3656 1.7441 -0.1728 20759TIP3 OH218850 4.314 9.181 4.657 -0.5995 0.5489 -0.0729 20759TIP3 H118851 4.254 9.256 4.665 1.2677 2.1460 -0.3733 20759TIP3 H218852 4.395 9.210 4.699 0.2107 -1.3159 -0.2345 20760TIP3 OH218853 9.048 3.189 1.625 0.3067 -0.0072 -0.3981 20760TIP3 H118854 8.964 3.187 1.579 0.5412 3.3263 -1.2532 20760TIP3 H218855 9.071 3.097 1.638 -2.8222 -1.0301 -1.2871 20761TIP3 OH218856 0.155 7.413 10.738 0.3445 -0.2038 0.2415 20761TIP3 H118857 0.141 7.397 10.831 -0.3748 -1.0955 -0.0020 20761TIP3 H218858 0.244 7.381 10.721 0.0100 -1.2490 0.3780 20762TIP3 OH218859 7.684 11.218 3.026 -0.1096 0.4123 0.2019 20762TIP3 H118860 7.674 11.306 3.060 -1.6797 0.8089 -1.1816 20762TIP3 H218861 7.595 11.182 3.023 0.5425 -1.4582 1.2831 20763TIP3 OH218862 9.259 1.766 9.556 -0.1544 0.6509 -0.0950 20763TIP3 H118863 9.261 1.672 9.571 -1.4513 0.6177 0.0091 20763TIP3 H218864 9.332 1.783 9.497 0.0561 -0.4253 -0.1549 20764TIP3 OH218865 11.016 7.866 10.373 -0.2756 0.0555 -0.1790 20764TIP3 H118866 11.073 7.932 10.411 1.1546 -0.2153 -1.7383 20764TIP3 H218867 11.069 7.786 10.370 -1.7724 -1.0602 1.1417 20765TIP3 OH218868 3.948 6.546 0.275 1.0362 -0.2121 -0.5385 20765TIP3 H118869 3.882 6.508 0.333 0.1770 1.8456 -0.0881 20765TIP3 H218870 3.967 6.477 0.212 -0.6341 -1.2917 0.0756 20766TIP3 OH218871 1.021 8.461 9.644 0.1201 0.1387 -0.0299 20766TIP3 H118872 1.028 8.449 9.549 -0.9680 -2.7428 0.1682 20766TIP3 H218873 1.090 8.406 9.680 0.3115 0.9641 0.8912 20767TIP3 OH218874 6.150 6.349 8.846 -0.2639 0.1060 0.0145 20767TIP3 H118875 6.163 6.262 8.884 1.7163 0.0691 -0.6109 20767TIP3 H218876 6.226 6.399 8.875 -2.7840 2.6935 2.9438 20768TIP3 OH218877 0.529 8.284 0.364 0.0278 0.7134 0.1648 20768TIP3 H118878 0.483 8.203 0.390 1.0931 -0.0627 -0.3025 20768TIP3 H218879 0.602 8.291 0.425 1.0578 0.2559 -0.9620 20769TIP3 OH218880 8.255 2.249 9.331 -0.2792 0.4060 0.2935 20769TIP3 H118881 8.346 2.259 9.305 -0.2364 2.7112 1.1016 20769TIP3 H218882 8.239 2.155 9.327 1.5663 0.0987 -1.6784 20770TIP3 OH218883 10.398 9.292 5.081 0.0506 0.0962 0.0320 20770TIP3 H118884 10.406 9.387 5.088 0.1587 0.1107 -0.2657 20770TIP3 H218885 10.314 9.278 5.039 -0.1640 0.0432 0.4741 20771TIP3 OH218886 8.023 6.210 3.373 -0.0369 0.6354 -0.2786 20771TIP3 H118887 8.113 6.242 3.368 0.2316 -0.0528 -0.1042 20771TIP3 H218888 8.001 6.214 3.466 0.1608 -0.0880 -0.1947 20772TIP3 OH218889 0.133 1.710 8.655 0.8486 -0.1604 0.1381 20772TIP3 H118890 0.194 1.760 8.601 0.1436 -0.1914 -0.7235 20772TIP3 H218891 0.088 1.652 8.593 -0.4024 0.2097 0.6507 20773TIP3 OH218892 2.293 2.119 2.933 0.2317 -0.0810 -0.3201 20773TIP3 H118893 2.276 2.045 2.992 -2.7941 -0.6122 -1.6669 20773TIP3 H218894 2.225 2.183 2.954 1.0400 1.0948 -1.1417 20774TIP3 OH218895 5.289 2.637 9.557 0.4778 -0.5456 -0.2512 20774TIP3 H118896 5.286 2.733 9.552 -0.9755 -0.5173 0.4409 20774TIP3 H218897 5.222 2.615 9.622 1.0860 -2.0152 -0.0889 20775TIP3 OH218898 7.688 10.969 2.889 -0.2063 0.1181 -0.0156 20775TIP3 H118899 7.702 11.057 2.924 -1.8805 0.2187 0.5315 20775TIP3 H218900 7.673 10.982 2.796 1.0313 0.2197 -0.2165 20776TIP3 OH218901 2.757 2.311 10.325 -0.4651 0.4787 0.9529 20776TIP3 H118902 2.712 2.390 10.352 -0.2690 0.8543 0.2074 20776TIP3 H218903 2.713 2.240 10.372 -1.7172 0.8483 0.3777 20777TIP3 OH218904 5.981 3.536 8.502 0.7027 -0.4866 -0.0030 20777TIP3 H118905 5.986 3.620 8.548 -2.8290 -0.8115 1.2764 20777TIP3 H218906 6.039 3.478 8.552 0.7963 0.4326 0.9783 20778TIP3 OH218907 11.434 6.804 1.200 0.2487 -0.0753 -0.1089 20778TIP3 H118908 11.504 6.753 1.160 -0.0388 -1.6707 1.2865 20778TIP3 H218909 11.358 6.788 1.145 0.3803 -0.4113 -0.1942 20779TIP3 OH218910 8.404 5.668 10.903 -0.0369 0.4251 0.0618 20779TIP3 H118911 8.470 5.701 10.843 0.5763 -0.3975 0.2571 20779TIP3 H218912 8.354 5.605 10.851 1.7474 -1.7952 0.8565 20780TIP3 OH218913 3.069 0.651 9.910 0.7141 -0.1725 -0.2672 20780TIP3 H118914 2.974 0.638 9.908 0.6567 -0.0623 0.9205 20780TIP3 H218915 3.103 0.573 9.954 1.1437 -0.0453 -0.3691 20781TIP3 OH218916 2.791 3.272 2.943 0.5974 -0.4850 0.4919 20781TIP3 H118917 2.863 3.244 2.999 2.0377 0.4543 -0.8141 20781TIP3 H218918 2.741 3.192 2.926 1.7879 -1.3131 0.7839 20782TIP3 OH218919 4.723 11.389 3.149 0.1816 0.5480 -0.7024 20782TIP3 H118920 4.678 11.426 3.073 -1.1332 -1.5021 -0.9914 20782TIP3 H218921 4.691 11.441 3.223 -1.9823 -0.2200 -1.0303 20783TIP3 OH218922 10.154 4.991 1.472 0.4383 0.2194 -0.3447 20783TIP3 H118923 10.229 4.933 1.487 0.9557 0.8481 -0.4897 20783TIP3 H218924 10.128 4.973 1.381 2.8443 2.7256 -1.6694 20784TIP3 OH218925 11.609 0.902 0.209 0.5183 0.4453 -0.4531 20784TIP3 H118926 11.691 0.935 0.174 0.5236 -0.0119 -0.8832 20784TIP3 H218927 11.601 0.944 0.295 1.1941 0.4983 -0.4088 20785TIP3 OH218928 4.770 1.897 8.459 0.5182 -0.0323 -0.0594 20785TIP3 H118929 4.837 1.844 8.503 0.3245 -0.0884 0.1721 20785TIP3 H218930 4.812 1.928 8.379 0.6678 -0.4514 -0.1438 20786TIP3 OH218931 3.738 4.390 8.984 0.0409 -0.0486 -0.4943 20786TIP3 H118932 3.723 4.409 8.891 1.5305 1.4624 -0.4723 20786TIP3 H218933 3.652 4.403 9.025 -0.2607 0.9572 -1.4087 20787TIP3 OH218934 10.538 4.750 8.364 0.6279 -0.2588 0.1146 20787TIP3 H118935 10.619 4.802 8.358 -0.2160 1.0651 -0.2836 20787TIP3 H218936 10.469 4.815 8.377 -0.3924 -1.3611 0.3822 20788TIP3 OH218937 0.479 4.679 4.017 0.1125 -0.5026 -0.5115 20788TIP3 H118938 0.561 4.698 4.063 -0.9651 -2.3664 2.4381 20788TIP3 H218939 0.481 4.584 4.003 -2.2108 -0.8860 1.2191 20789TIP3 OH218940 4.763 6.935 3.261 -0.6643 0.6789 0.5362 20789TIP3 H118941 4.772 7.020 3.217 -1.5868 1.0327 0.9846 20789TIP3 H218942 4.768 6.956 3.355 -0.6120 0.1964 0.6442 20790TIP3 OH218943 5.769 10.801 0.781 0.8401 -0.1499 -0.0541 20790TIP3 H118944 5.845 10.848 0.816 -0.7116 3.4623 -1.0184 20790TIP3 H218945 5.781 10.802 0.686 -0.1256 0.0116 -0.1916 20791TIP3 OH218946 2.694 4.701 0.166 0.7827 1.1842 0.6357 20791TIP3 H118947 2.656 4.778 0.124 0.2867 -0.5529 -2.3927 20791TIP3 H218948 2.755 4.666 0.101 2.0969 -0.1862 2.5045 20792TIP3 OH218949 3.872 3.025 11.387 -0.4015 -0.0382 0.7182 20792TIP3 H118950 3.796 3.023 11.444 -1.1219 -2.6470 -0.1711 20792TIP3 H218951 3.883 2.934 11.359 2.8614 0.2765 0.5444 20793TIP3 OH218952 10.161 2.291 7.837 -0.2713 1.1610 -0.7481 20793TIP3 H118953 10.066 2.284 7.840 -0.1865 -0.3632 -0.8641 20793TIP3 H218954 10.185 2.331 7.921 -0.7546 -3.0654 1.7096 20794TIP3 OH218955 4.784 3.953 8.422 -0.1816 0.1973 -0.3909 20794TIP3 H118956 4.727 3.973 8.347 -0.4047 -0.7936 -0.4960 20794TIP3 H218957 4.781 4.032 8.475 -2.8980 -0.3182 0.3787 20795TIP3 OH218958 10.179 6.633 0.459 -0.0794 -0.3784 0.2056 20795TIP3 H118959 10.173 6.670 0.547 0.7313 -0.5838 0.3549 20795TIP3 H218960 10.157 6.540 0.471 -1.5253 -0.0924 -0.0729 20796TIP3 OH218961 9.257 3.783 9.298 -0.1745 -0.0059 0.1834 20796TIP3 H118962 9.177 3.732 9.285 -0.6261 -0.0724 2.6700 20796TIP3 H218963 9.249 3.857 9.238 -2.2789 0.1659 0.5931 20797TIP3 OH218964 10.537 3.278 0.818 -0.1779 -0.4013 -0.2976 20797TIP3 H118965 10.469 3.264 0.753 0.8077 -1.8699 -1.0695 20797TIP3 H218966 10.532 3.371 0.839 -1.0028 -0.0474 -1.9184 20798TIP3 OH218967 8.186 2.206 3.796 -0.2235 -0.2645 0.2244 20798TIP3 H118968 8.249 2.274 3.820 -1.7774 1.2048 0.3197 20798TIP3 H218969 8.239 2.134 3.762 1.4591 1.0515 -0.0187 20799TIP3 OH218970 10.592 1.154 3.560 -0.0754 0.0312 -0.2835 20799TIP3 H118971 10.555 1.147 3.472 -2.0838 -1.6749 0.6197 20799TIP3 H218972 10.583 1.247 3.582 -3.1150 -0.1163 -0.4921 20800TIP3 OH218973 11.091 11.658 4.865 0.3319 0.9727 0.7406 20800TIP3 H118974 11.102 11.752 4.875 1.5861 1.2110 -2.0065 20800TIP3 H218975 11.169 11.620 4.907 0.4933 1.2333 0.6773 20801TIP3 OH218976 3.228 6.192 2.771 0.6646 -0.4538 -0.3873 20801TIP3 H118977 3.188 6.104 2.767 1.8863 -1.0693 0.5251 20801TIP3 H218978 3.319 6.178 2.746 0.8707 0.5831 -0.2480 20802TIP3 OH218979 11.490 10.060 8.994 0.5072 -0.7216 -0.1363 20802TIP3 H118980 11.522 9.998 8.928 0.4651 1.9223 -2.8827 20802TIP3 H218981 11.415 10.102 8.953 0.3973 1.0050 1.6665 20803TIP3 OH218982 7.059 10.538 3.833 0.0795 0.0558 -0.0656 20803TIP3 H118983 7.073 10.459 3.884 4.1892 0.4174 -0.2280 20803TIP3 H218984 7.049 10.607 3.898 -0.6004 -0.2030 0.1130 20804TIP3 OH218985 0.401 7.520 12.791 -0.3787 0.4861 -0.2994 20804TIP3 H118986 0.335 7.461 12.754 1.7456 -0.8537 -2.1638 20804TIP3 H218987 0.423 7.480 12.876 -1.2775 0.4586 -0.0608 20805TIP3 OH218988 0.344 0.372 9.657 -0.5038 0.4825 -0.2015 20805TIP3 H118989 0.335 0.348 9.749 -3.0138 0.5006 -0.3795 20805TIP3 H218990 0.366 0.465 9.659 -0.2789 0.4254 0.3681 20806TIP3 OH218991 2.576 4.532 8.660 0.3903 -0.1496 -0.1159 20806TIP3 H118992 2.545 4.525 8.570 0.0877 0.2986 -0.0516 20806TIP3 H218993 2.623 4.450 8.676 -2.1638 -1.6607 0.3001 20807TIP3 OH218994 4.035 11.497 11.139 0.2057 0.1958 -0.2751 20807TIP3 H118995 4.022 11.581 11.096 0.5018 -0.0839 -0.9396 20807TIP3 H218996 4.128 11.496 11.162 0.2232 0.0233 -0.3451 20808TIP3 OH218997 2.836 0.153 11.812 0.1465 0.3610 0.3927 20808TIP3 H118998 2.838 0.198 11.896 2.2302 1.7096 -0.3115 20808TIP3 H218999 2.927 0.146 11.786 -0.2474 -2.2723 -0.6454 20809TIP3 OH219000 8.938 7.766 10.158 0.1246 -0.0680 -0.1861 20809TIP3 H119001 8.915 7.859 10.152 1.5522 0.2657 -0.9484 20809TIP3 H219002 8.998 7.761 10.232 1.8076 0.0435 -1.4807 20810TIP3 OH219003 1.847 9.572 9.402 0.2140 0.2831 -0.2657 20810TIP3 H119004 1.871 9.614 9.485 0.6816 3.3666 -1.8104 20810TIP3 H219005 1.755 9.548 9.413 0.4821 -0.1581 1.3959 20811TIP3 OH219006 8.037 6.471 11.750 0.0218 0.5680 0.6009 20811TIP3 H119007 7.957 6.491 11.701 -0.7647 -0.2027 1.5473 20811TIP3 H219008 8.037 6.533 11.823 -0.4389 -0.3291 1.3784 20812TIP3 OH219009 5.892 10.175 8.950 -1.0694 0.0881 0.4430 20812TIP3 H119010 5.908 10.126 8.869 -0.4528 0.4307 0.3569 20812TIP3 H219011 5.852 10.257 8.920 -1.5374 -0.0982 0.5456 20813TIP3 OH219012 4.153 10.506 4.246 -0.1133 0.0623 0.2096 20813TIP3 H119013 4.162 10.411 4.249 1.3976 0.1743 0.0226 20813TIP3 H219014 4.191 10.536 4.328 -0.9251 0.4953 0.4354 20814TIP3 OH219015 2.748 11.480 0.947 0.0036 -0.4432 -0.2879 20814TIP3 H119016 2.826 11.472 0.892 0.6637 2.2608 0.0919 20814TIP3 H219017 2.775 11.446 1.032 0.9104 0.6714 -0.0952 20815TIP3 OH219018 6.152 5.445 9.136 -0.0859 0.9950 0.4217 20815TIP3 H119019 6.061 5.423 9.114 -0.4114 2.8243 -0.2791 20815TIP3 H219020 6.194 5.459 9.051 1.0615 -0.4564 0.7112 20816TIP3 OH219021 3.250 5.330 11.028 0.2978 -0.4780 0.6806 20816TIP3 H119022 3.342 5.345 11.007 -0.2675 -0.7093 -2.4503 20816TIP3 H219023 3.210 5.417 11.024 0.1800 -0.5141 1.0195 20817TIP3 OH219024 10.241 3.277 12.803 -0.1474 -0.1640 0.4938 20817TIP3 H119025 10.278 3.351 12.753 1.0511 0.1392 1.7752 20817TIP3 H219026 10.297 3.270 12.880 -1.4889 -1.1179 1.4204 20818TIP3 OH219027 1.338 2.434 3.520 -0.0895 -0.1714 -0.0918 20818TIP3 H119028 1.289 2.477 3.590 -1.3348 -1.5183 -0.0813 20818TIP3 H219029 1.426 2.422 3.555 0.0550 1.5958 0.1960 20819TIP3 OH219030 8.298 3.999 12.856 0.2573 -0.1968 0.5816 20819TIP3 H119031 8.239 4.061 12.812 -0.1037 -1.0171 -0.1258 20819TIP3 H219032 8.377 4.050 12.875 -0.3637 0.7052 0.8042 20820TIP3 OH219033 4.688 7.435 8.810 0.0959 -0.1222 0.2658 20820TIP3 H119034 4.631 7.493 8.760 -1.2390 0.0759 1.9143 20820TIP3 H219035 4.774 7.477 8.806 -0.4351 0.9791 -0.1481 20821TIP3 OH219036 4.636 10.042 9.317 -0.6279 0.4064 -0.1478 20821TIP3 H119037 4.624 10.136 9.330 0.2381 0.5039 -0.0342 20821TIP3 H219038 4.643 10.033 9.222 0.4568 0.6089 -0.0959 20822TIP3 OH219039 4.805 7.321 10.728 0.2380 -0.2189 -0.3900 20822TIP3 H119040 4.733 7.384 10.726 -0.5181 -1.0140 0.7934 20822TIP3 H219041 4.815 7.293 10.637 -2.2706 -1.5309 -0.3445 20823TIP3 OH219042 8.229 9.137 12.991 -0.1446 -0.3817 -0.1647 20823TIP3 H119043 8.179 9.062 12.959 -0.3483 0.1411 -1.1006 20823TIP3 H219044 8.255 9.183 12.912 1.9120 -0.6805 0.2932 20824TIP3 OH219045 11.270 8.070 1.147 -0.2323 -0.2680 0.2466 20824TIP3 H119046 11.353 8.119 1.148 -0.1235 -0.3277 3.2823 20824TIP3 H219047 11.270 8.025 1.062 3.3063 -0.9925 0.4665 20825TIP3 OH219048 9.651 0.871 0.407 0.4327 -0.4646 -0.0224 20825TIP3 H119049 9.639 0.786 0.450 1.7338 -0.6399 0.0616 20825TIP3 H219050 9.727 0.858 0.350 0.9071 0.7423 0.2946 20826TIP3 OH219051 6.974 2.924 9.561 -0.0640 -0.3922 0.1096 20826TIP3 H119052 6.910 2.995 9.563 -0.1154 -0.3910 3.3632 20826TIP3 H219053 7.058 2.967 9.575 0.0900 -0.8420 0.5683 20827TIP3 OH219054 0.650 8.739 11.005 -0.0618 0.0310 0.2415 20827TIP3 H119055 0.573 8.777 11.047 -0.2850 -0.3730 0.2032 20827TIP3 H219056 0.716 8.734 11.074 -1.1577 -2.8432 1.2391 20828TIP3 OH219057 8.583 4.044 3.968 -0.5385 0.2921 0.1664 20828TIP3 H119058 8.570 4.045 4.063 -2.1026 1.1870 -0.0265 20828TIP3 H219059 8.628 4.126 3.949 1.1976 -0.5829 0.2665 20829TIP3 OH219060 11.669 5.955 8.320 0.1077 -0.6687 0.6863 20829TIP3 H119061 11.574 5.960 8.321 0.1080 -0.1166 2.6097 20829TIP3 H219062 11.689 5.868 8.354 0.2674 -0.1837 1.8895 20830TIP3 OH219063 6.211 4.223 9.972 0.9575 0.1895 0.2887 20830TIP3 H119064 6.306 4.225 9.988 1.5049 -1.0504 -2.2320 20830TIP3 H219065 6.187 4.132 9.989 0.5570 0.1266 -0.5749 20831TIP3 OH219066 10.834 7.578 10.228 0.0443 -0.5401 -0.5300 20831TIP3 H119067 10.928 7.562 10.239 0.1973 0.1565 -0.7442 20831TIP3 H219068 10.792 7.507 10.275 0.6813 0.2264 1.2796 20832TIP3 OH219069 3.508 10.383 1.433 0.0543 -0.3296 0.4691 20832TIP3 H119070 3.426 10.395 1.480 -0.1328 -1.6829 0.5393 20832TIP3 H219071 3.484 10.389 1.341 -0.3930 -2.0220 0.4465 20833TIP3 OH219072 8.652 11.071 1.461 0.0903 0.0832 0.0314 20833TIP3 H119073 8.700 11.089 1.542 1.9289 0.6984 -1.1420 20833TIP3 H219074 8.590 11.002 1.485 1.5152 -0.7135 1.6381 20834TIP3 OH219075 3.228 7.701 2.036 -0.3368 0.0044 0.4537 20834TIP3 H119076 3.265 7.770 1.980 -0.7531 -1.5486 -1.8650 20834TIP3 H219077 3.133 7.716 2.032 -0.3496 0.1676 1.1880 20835TIP3 OH219078 10.037 1.261 0.297 0.1226 -0.8769 0.4670 20835TIP3 H119079 10.063 1.187 0.241 2.5925 -0.3891 0.8312 20835TIP3 H219080 10.038 1.225 0.386 2.5429 -0.2197 0.7788 20836TIP3 OH219081 7.618 2.656 1.125 -0.5311 0.0607 -0.2006 20836TIP3 H119082 7.698 2.610 1.149 -1.2805 -0.7896 0.7779 20836TIP3 H219083 7.572 2.595 1.067 -0.6453 0.3967 -0.4713 20837TIP3 OH219084 2.281 7.472 10.101 -0.3173 -0.3081 0.2890 20837TIP3 H119085 2.239 7.529 10.036 0.1437 -0.3845 -0.0765 20837TIP3 H219086 2.331 7.409 10.049 -0.5744 -0.8618 0.6974 20838TIP3 OH219087 8.475 1.128 0.355 0.0790 -0.2523 -0.3894 20838TIP3 H119088 8.478 1.163 0.266 0.8566 -0.4251 -0.4432 20838TIP3 H219089 8.549 1.068 0.359 0.5853 0.4107 0.6431 20839TIP3 OH219090 4.658 1.984 1.614 0.1140 -0.5777 -0.3792 20839TIP3 H119091 4.741 1.938 1.623 1.0717 1.0062 -0.6067 20839TIP3 H219092 4.645 1.992 1.519 -0.4482 -1.0460 -0.3490 20840TIP3 OH219093 9.093 8.748 12.273 -0.3884 0.2770 -0.2052 20840TIP3 H119094 9.158 8.818 12.266 -0.5687 0.3822 -0.9320 20840TIP3 H219095 9.021 8.777 12.215 1.3676 -2.5229 -4.2193 20841TIP3 OH219096 6.003 1.502 9.607 -0.0689 -0.3979 0.1912 20841TIP3 H119097 6.050 1.580 9.577 1.6226 -1.1614 0.6858 20841TIP3 H219098 6.027 1.493 9.699 -2.0376 -0.2844 0.7522 20842TIP3 OH219099 10.739 5.765 9.760 -0.2568 0.1093 0.0130 20842TIP3 H119100 10.762 5.782 9.668 0.5161 -0.7448 0.0329 20842TIP3 H219101 10.650 5.799 9.769 0.4530 2.2930 -0.4565 20843TIP3 OH219102 11.105 5.098 12.567 -0.2039 -0.8177 -0.0414 20843TIP3 H119103 11.057 5.175 12.538 1.4847 -0.1758 -1.3006 20843TIP3 H219104 11.098 5.099 12.662 -0.5608 0.6735 -0.0627 20844TIP3 OH219105 8.861 5.067 0.908 -0.2060 0.5728 0.4638 20844TIP3 H119106 8.845 5.094 0.818 -1.4240 -2.4057 -0.3492 20844TIP3 H219107 8.956 5.069 0.917 -0.1223 2.1721 -0.4149 20845TIP3 OH219108 6.194 9.756 12.692 -0.8247 -0.4592 -0.0785 20845TIP3 H119109 6.154 9.675 12.662 -1.5094 -0.3390 0.4759 20845TIP3 H219110 6.276 9.729 12.733 -1.0217 -0.8599 0.0509 20846TIP3 OH219111 4.322 10.649 0.509 0.8845 -0.1675 0.0045 20846TIP3 H119112 4.300 10.659 0.601 0.2112 1.1601 -0.2829 20846TIP3 H219113 4.411 10.681 0.501 1.1876 -0.9078 0.2920 20847TIP3 OH219114 3.824 5.357 12.708 0.0014 -0.2146 -0.1677 20847TIP3 H119115 3.755 5.297 12.679 0.0136 -0.5943 0.5735 20847TIP3 H219116 3.799 5.382 12.797 1.5883 -1.5368 0.6908 20848TIP3 OH219117 6.698 9.930 11.377 0.5176 0.0785 -0.5571 20848TIP3 H119118 6.730 9.845 11.405 1.2779 -0.2374 -2.2490 20848TIP3 H219119 6.760 9.993 11.414 0.7543 -0.2137 -0.4600 20849TIP3 OH219120 1.255 9.429 9.560 -0.0166 0.3598 0.0013 20849TIP3 H119121 1.256 9.377 9.640 -3.8098 0.7123 0.4759 20849TIP3 H219122 1.327 9.492 9.572 -0.3120 0.3008 3.0906 20850TIP3 OH219123 2.187 5.809 0.972 -0.0876 -0.1102 -0.2766 20850TIP3 H119124 2.224 5.731 0.930 -2.1399 -1.6760 0.6608 20850TIP3 H219125 2.231 5.812 1.057 0.3830 0.0752 -0.5237 20851TIP3 OH219126 2.229 4.526 10.852 -0.4751 -0.5411 0.2031 20851TIP3 H119127 2.239 4.503 10.760 -0.0496 -1.9354 0.5824 20851TIP3 H219128 2.136 4.508 10.870 -1.1178 1.7707 -0.4606 20852TIP3 OH219129 2.650 3.412 0.878 -0.3184 0.0019 1.0227 20852TIP3 H119130 2.681 3.372 0.797 2.1482 1.8415 0.9686 20852TIP3 H219131 2.663 3.344 0.944 1.5500 -0.1599 0.5403 20853TIP3 OH219132 9.996 5.899 11.311 0.4218 0.0077 -0.0686 20853TIP3 H119133 10.033 5.840 11.245 -0.7284 -2.0496 1.0338 20853TIP3 H219134 10.064 5.903 11.379 0.3395 -0.3674 0.0363 20854TIP3 OH219135 11.616 10.547 13.006 0.1222 -0.3060 0.2209 20854TIP3 H119136 11.675 10.589 13.069 -0.4232 2.5822 -1.0124 20854TIP3 H219137 11.669 10.535 12.928 -0.2982 0.2439 -0.1643 20855TIP3 OH219138 10.693 10.926 11.387 -0.6777 -0.2640 0.8689 20855TIP3 H119139 10.637 10.993 11.425 -0.5268 -1.2208 2.9195 20855TIP3 H219140 10.670 10.925 11.294 -1.7155 1.5811 1.0593 20856TIP3 OH219141 5.371 10.495 12.163 -0.1416 -0.7478 -0.6419 20856TIP3 H119142 5.357 10.590 12.164 -0.4900 -0.7641 -1.6837 20856TIP3 H219143 5.377 10.473 12.069 0.5345 -1.6720 -0.3993 20857TIP3 OH219144 4.526 4.465 11.433 0.2732 0.2354 0.2185 20857TIP3 H119145 4.456 4.476 11.498 0.8651 -0.3915 0.9754 20857TIP3 H219146 4.546 4.554 11.405 1.3028 0.7422 2.3217 20858TIP3 OH219147 5.749 7.113 10.220 -0.0625 -0.2556 0.1826 20858TIP3 H119148 5.740 7.029 10.264 -0.6776 0.3402 1.2376 20858TIP3 H219149 5.837 7.111 10.181 0.6988 -0.6245 1.8443 20859TIP3 OH219150 10.948 6.716 0.721 -0.1888 0.3159 -0.4803 20859TIP3 H119151 10.977 6.803 0.691 0.5843 -0.1660 -1.1817 20859TIP3 H219152 11.000 6.700 0.800 1.7976 -0.6520 -1.8696 20860TIP3 OH219153 4.262 0.471 1.423 0.0960 -0.1056 0.3897 20860TIP3 H119154 4.173 0.472 1.387 -1.1928 0.6344 3.2379 20860TIP3 H219155 4.252 0.509 1.511 3.1825 -0.4103 0.9846 20861TIP3 OH219156 5.977 11.172 2.193 0.3012 0.0905 0.3792 20861TIP3 H119157 5.960 11.196 2.102 -0.5637 -0.3058 0.4258 20861TIP3 H219158 6.019 11.249 2.230 -1.5115 1.1852 0.2692 20862TIP3 OH219159 7.843 10.228 13.018 -0.0472 -0.1086 -0.1666 20862TIP3 H119160 7.762 10.178 13.004 -0.6702 1.0344 -0.8018 20862TIP3 H219161 7.912 10.170 12.988 -0.8080 -0.3751 -1.4976 20863TIP3 OH219162 7.302 6.727 4.004 -0.2133 0.5810 -0.0453 20863TIP3 H119163 7.351 6.650 4.030 -3.0888 -1.0977 0.9014 20863TIP3 H219164 7.248 6.697 3.930 -2.0611 1.3619 0.9271 20864TIP3 OH219165 5.689 6.395 11.869 0.4313 -0.0377 -0.2960 20864TIP3 H119166 5.771 6.444 11.869 0.5755 -0.2781 -0.6317 20864TIP3 H219167 5.642 6.428 11.946 1.5143 -1.0354 0.8263 20865TIP3 OH219168 2.637 2.182 0.364 0.0438 0.2970 -0.2863 20865TIP3 H119169 2.563 2.139 0.320 0.1185 -0.8680 0.6541 20865TIP3 H219170 2.712 2.127 0.344 -0.0706 -0.7628 1.9188 20866TIP3 OH219171 6.930 6.305 11.039 0.1843 0.4555 0.0520 20866TIP3 H119172 6.882 6.387 11.044 -0.8028 -0.0859 -0.2706 20866TIP3 H219173 6.909 6.259 11.120 0.2875 0.2803 -0.0195 20867TIP3 OH219174 9.272 3.199 10.846 -0.0500 -0.3301 0.2845 20867TIP3 H119175 9.212 3.133 10.810 1.9203 -1.5551 -0.9322 20867TIP3 H219176 9.283 3.175 10.938 -0.9249 -0.4557 0.3647 20868TIP3 OH219177 5.636 8.562 12.999 -0.7279 -0.4737 -0.0751 20868TIP3 H119178 5.666 8.648 13.027 -0.8911 -0.7802 1.0980 20868TIP3 H219179 5.549 8.577 12.963 -0.5439 -0.0770 -0.3592 20869TIP3 OH219180 1.370 2.865 11.012 -0.3102 -0.1890 -0.5826 20869TIP3 H119181 1.423 2.934 11.053 -1.2258 -0.3717 0.9949 20869TIP3 H219182 1.427 2.828 10.945 0.8881 0.8273 -0.1702 20870TIP3 OH219183 11.137 0.816 10.073 -0.8411 0.1208 0.1480 20870TIP3 H119184 11.194 0.773 10.137 2.0719 1.0303 -1.6462 20870TIP3 H219185 11.164 0.781 9.989 -0.1079 3.4422 -1.1562 20871TIP3 OH219186 4.104 5.464 1.797 0.7345 -0.3761 0.2240 20871TIP3 H119187 4.063 5.546 1.825 1.8943 -0.1295 1.2954 20871TIP3 H219188 4.145 5.485 1.713 1.2509 0.2289 0.6202 20872TIP3 OH219189 4.263 8.099 11.046 -0.2771 0.0922 -0.5193 20872TIP3 H119190 4.273 8.194 11.051 -1.0482 0.2152 -1.2145 20872TIP3 H219191 4.174 8.085 11.014 0.2558 -0.8247 -1.7113 20873TIP3 OH219192 2.851 0.183 0.017 0.0863 -0.0209 -0.1155 20873TIP3 H119193 2.797 0.131 0.077 -0.0008 -1.5688 -1.4848 20873TIP3 H219194 2.913 0.228 0.075 1.4820 -3.1883 1.0746 20874TIP3 OH219195 8.269 8.371 1.230 0.1446 0.0383 0.3959 20874TIP3 H119196 8.244 8.341 1.317 0.9403 1.8561 1.3244 20874TIP3 H219197 8.223 8.454 1.220 0.3678 0.0286 -0.7616 20875TIP3 OH219198 6.217 1.331 1.239 0.8584 0.1850 -0.0452 20875TIP3 H119199 6.220 1.236 1.249 0.6191 0.2604 0.8226 20875TIP3 H219200 6.165 1.362 1.313 1.9726 1.0902 0.3972 20876TIP3 OH219201 7.180 7.090 3.634 0.0265 0.0376 0.3619 20876TIP3 H119202 7.189 7.106 3.540 1.0306 0.1818 0.4708 20876TIP3 H219203 7.151 6.999 3.641 2.1744 -0.7306 -0.0458 20877TIP3 OH219204 0.986 0.910 12.956 0.3217 0.4706 0.2446 20877TIP3 H119205 1.051 0.839 12.961 0.3444 0.4149 -0.7172 20877TIP3 H219206 1.001 0.961 13.036 0.3064 -0.5977 0.9560 20878TIP3 OH219207 0.826 5.531 3.067 0.0827 -0.5959 0.8056 20878TIP3 H119208 0.815 5.490 2.981 -0.2413 0.9241 0.0738 20878TIP3 H219209 0.920 5.530 3.083 0.4047 1.0819 -0.6441 20879TIP3 OH219210 10.160 8.012 3.414 0.1396 -0.1246 -0.3671 20879TIP3 H119211 10.203 7.983 3.495 -1.7889 0.4544 0.9264 20879TIP3 H219212 10.184 8.104 3.407 1.5368 -0.5278 -1.3262 20880TIP3 OH219213 2.852 6.094 3.301 0.5824 0.2784 0.4565 20880TIP3 H119214 2.765 6.123 3.275 -0.2418 1.5267 3.9599 20880TIP3 H219215 2.844 6.000 3.314 0.5794 -0.0805 -1.7802 20881TIP3 OH219216 7.522 2.943 10.724 -0.3752 -0.6553 -0.5873 20881TIP3 H119217 7.519 2.940 10.819 -2.3264 0.8943 -0.5425 20881TIP3 H219218 7.593 3.004 10.704 1.3120 -2.4058 -0.2403 20882TIP3 OH219219 8.103 4.526 4.544 -0.4705 -0.1588 -0.1724 20882TIP3 H119220 8.192 4.496 4.528 1.4372 4.0189 1.1681 20882TIP3 H219221 8.064 4.533 4.457 0.6961 -1.3530 -0.8375 20883TIP3 OH219222 1.854 10.670 4.305 0.0612 0.2943 0.4432 20883TIP3 H119223 1.811 10.676 4.219 3.3078 1.2004 -1.3026 20883TIP3 H219224 1.804 10.729 4.361 -1.5116 0.5439 -1.1345 20884TIP3 OH219225 7.356 8.666 2.669 0.2636 0.0200 -0.0371 20884TIP3 H119226 7.294 8.625 2.729 1.1229 0.0434 0.8985 20884TIP3 H219227 7.377 8.750 2.710 -0.0144 0.5638 -0.9722 20885TIP3 OH219228 8.081 0.173 9.305 0.0585 0.3230 0.1515 20885TIP3 H119229 8.124 0.258 9.311 0.5104 0.1368 -0.4362 20885TIP3 H219230 8.121 0.121 9.376 0.8463 0.1358 -0.4188 20886TIP3 OH219231 2.473 2.996 1.904 0.5164 -0.4547 -0.3387 20886TIP3 H119232 2.385 2.984 1.869 0.1495 2.8762 -0.9716 20886TIP3 H219233 2.531 2.980 1.829 0.1625 0.4750 -0.8405 20887TIP3 OH219234 2.100 3.496 1.809 -0.3912 0.0319 0.4518 20887TIP3 H119235 2.134 3.534 1.728 -0.1221 -0.4307 0.3417 20887TIP3 H219236 2.123 3.559 1.877 -0.7057 0.4726 0.1568 20888TIP3 OH219237 9.109 11.882 2.758 -0.6408 0.1760 0.5893 20888TIP3 H119238 9.171 11.838 2.816 -1.3087 -1.5289 0.0972 20888TIP3 H219239 9.023 11.865 2.798 -0.8775 1.5844 0.7023 20889TIP3 OH219240 10.316 2.578 8.394 -0.0839 0.0596 0.3684 20889TIP3 H119241 10.401 2.606 8.360 1.0846 -0.0729 2.9643 20889TIP3 H219242 10.266 2.658 8.404 0.8394 0.5032 1.5862 20890TIP3 OH219243 3.101 5.576 10.605 0.7607 -0.6812 -0.0069 20890TIP3 H119244 3.084 5.609 10.517 -0.5872 0.9444 0.7972 20890TIP3 H219245 3.036 5.507 10.618 -0.6161 0.6410 0.4786 20891TIP3 OH219246 5.776 8.349 12.198 0.2558 -1.0574 0.1434 20891TIP3 H119247 5.815 8.311 12.277 0.7183 -0.1445 0.3658 20891TIP3 H219248 5.834 8.321 12.127 1.1336 -0.0302 0.4244 20892TIP3 OH219249 2.603 10.661 9.788 -0.1971 0.3991 0.2770 20892TIP3 H119250 2.692 10.693 9.771 0.1632 -0.8890 -0.3440 20892TIP3 H219251 2.613 10.567 9.801 -1.5592 0.1092 -0.5849 20893TIP3 OH219252 10.311 5.813 4.228 0.3492 0.4885 0.1080 20893TIP3 H119253 10.334 5.896 4.270 -2.9535 0.8247 1.5537 20893TIP3 H219254 10.216 5.815 4.220 0.4153 -1.7340 -3.0493 20894TIP3 OH219255 8.396 3.801 1.184 0.0870 0.5698 -0.3571 20894TIP3 H119256 8.432 3.743 1.117 -0.0028 0.2864 -0.1622 20894TIP3 H219257 8.437 3.771 1.265 -0.8414 0.0271 -0.0796 20895TIP3 OH219258 9.182 6.469 11.413 -0.1419 -0.3905 0.1835 20895TIP3 H119259 9.168 6.396 11.472 -0.0054 -1.7784 -1.4099 20895TIP3 H219260 9.138 6.443 11.332 -0.8129 1.6773 -0.1693 20896TIP3 OH219261 2.164 10.193 0.506 -0.2370 0.2989 -0.5417 20896TIP3 H119262 2.112 10.226 0.579 0.2928 1.8086 -0.8096 20896TIP3 H219263 2.116 10.117 0.474 -2.0155 1.3500 -0.4719 20897TIP3 OH219264 10.950 1.335 1.391 0.1956 -0.2952 0.6755 20897TIP3 H119265 10.869 1.343 1.342 1.0549 0.6345 -0.6591 20897TIP3 H219266 10.924 1.346 1.483 -1.1490 0.2864 0.2403 20898TIP3 OH219267 10.016 1.143 0.561 0.4254 0.3861 0.4644 20898TIP3 H119268 9.993 1.206 0.630 -1.6877 -0.0092 0.1794 20898TIP3 H219269 9.936 1.094 0.546 1.4599 -0.9888 -0.7939 20899TIP3 OH219270 9.103 4.192 12.284 -0.6684 0.3931 -0.1987 20899TIP3 H119271 9.032 4.213 12.344 -1.1657 2.3784 -1.3801 20899TIP3 H219272 9.109 4.096 12.285 -2.2405 0.2724 1.1516 20900TIP3 OH219273 9.776 6.254 9.215 0.0137 -0.1391 -0.4090 20900TIP3 H119274 9.775 6.317 9.144 -0.4873 1.1834 0.7300 20900TIP3 H219275 9.703 6.195 9.196 -0.4080 0.4826 -0.7462 20901TIP3 OH219276 8.177 -0.012 4.347 0.6135 -0.8840 0.0335 20901TIP3 H119277 8.169 0.068 4.295 -0.1600 -1.2456 -0.4073 20901TIP3 H219278 8.266 -0.008 4.383 0.7201 -0.0248 -0.3058 20902TIP3 OH219279 1.663 2.102 11.514 -0.1786 -0.2030 -0.7479 20902TIP3 H119280 1.617 2.157 11.450 -3.5210 -0.9057 0.7924 20902TIP3 H219281 1.593 2.068 11.570 2.3484 -1.1271 2.1245 20903TIP3 OH219282 4.167 10.136 2.222 0.5536 -0.2580 0.3309 20903TIP3 H119283 4.254 10.099 2.209 1.1858 1.9402 -2.7965 20903TIP3 H219284 4.180 10.203 2.289 1.6159 0.8562 -0.9275 20904TIP3 OH219285 7.381 6.778 1.668 -0.2764 -0.1041 -0.3094 20904TIP3 H119286 7.464 6.750 1.631 0.9061 1.3465 1.1189 20904TIP3 H219287 7.339 6.829 1.598 0.5851 0.1484 -0.6512 20905TIP3 OH219288 9.983 5.507 11.432 -0.1062 -0.4751 0.6960 20905TIP3 H119289 10.033 5.520 11.352 -0.9497 0.1373 0.2567 20905TIP3 H219290 10.045 5.527 11.503 0.8788 -1.7903 0.2534 20906TIP3 OH219291 0.528 5.452 2.538 -0.0534 -0.3900 0.2590 20906TIP3 H119292 0.482 5.402 2.605 1.0590 -1.4047 0.2774 20906TIP3 H219293 0.615 5.415 2.535 0.3903 0.6667 -0.6840 20907TIP3 OH219294 0.826 8.944 1.023 0.0639 0.0947 0.6163 20907TIP3 H119295 0.763 8.995 1.072 0.5354 0.5943 0.7114 20907TIP3 H219296 0.809 8.967 0.931 0.1099 0.2377 0.6428 20908TIP3 OH219297 1.285 9.288 10.152 -0.0283 0.5053 -0.5724 20908TIP3 H119298 1.246 9.219 10.206 -0.2889 1.7866 0.9158 20908TIP3 H219299 1.353 9.243 10.101 -1.4553 -1.2159 -1.0796 20909TIP3 OH219300 9.492 2.632 0.895 0.3409 -0.1679 0.0385 20909TIP3 H119301 9.573 2.681 0.912 -0.1309 1.0875 -1.0880 20909TIP3 H219302 9.468 2.594 0.979 0.9593 1.2455 0.8807 20910TIP3 OH219303 10.830 1.047 3.616 0.1568 0.1367 0.5307 20910TIP3 H119304 10.803 0.957 3.596 -1.0477 0.0180 2.4330 20910TIP3 H219305 10.748 1.096 3.625 0.7412 1.0856 0.9358 20911TIP3 OH219306 5.502 -0.011 2.931 0.2261 0.0562 -0.3094 20911TIP3 H119307 5.555 -0.047 3.002 -0.6594 -0.6028 0.0365 20911TIP3 H219308 5.487 0.080 2.956 0.7039 0.0866 -0.1211 20912TIP3 OH219309 8.599 6.427 9.780 0.5304 -0.0613 -0.2076 20912TIP3 H119310 8.622 6.412 9.688 -0.6076 -0.0341 -0.5007 20912TIP3 H219311 8.528 6.490 9.778 2.8009 2.7452 0.8794 20913TIP3 OH219312 4.721 8.125 12.867 -0.4178 -0.6575 0.0834 20913TIP3 H119313 4.722 8.033 12.895 0.2078 -0.8878 -0.6355 20913TIP3 H219314 4.670 8.170 12.934 -0.9679 -1.5753 0.3111 20914TIP3 OH219315 5.099 1.375 4.061 -0.8434 0.1505 0.2967 20914TIP3 H119316 5.105 1.316 4.136 -0.3111 -1.8003 -1.2134 20914TIP3 H219317 5.094 1.317 3.985 -2.0223 2.0506 -1.1643 20915TIP3 OH219318 0.781 0.454 0.257 0.8709 -0.2305 0.1834 20915TIP3 H119319 0.719 0.523 0.278 -0.3561 -1.1823 -0.1752 20915TIP3 H219320 0.764 0.385 0.321 -1.2563 -2.1534 -2.2553 20916TIP3 OH219321 5.671 5.107 0.161 0.2267 -0.3760 0.2971 20916TIP3 H119322 5.611 5.065 0.099 -0.5424 0.5925 0.3522 20916TIP3 H219323 5.758 5.073 0.137 -0.3294 -1.8204 0.2297 20917TIP3 OH219324 10.840 1.349 11.990 0.0078 -0.1909 0.0809 20917TIP3 H119325 10.860 1.362 12.083 0.1107 0.7165 -0.0548 20917TIP3 H219326 10.926 1.337 11.949 0.1206 1.0574 -0.1161 20918TIP3 OH219327 4.813 0.268 2.867 0.2395 0.1803 -0.1252 20918TIP3 H119328 4.805 0.321 2.947 -1.4640 -0.7433 0.3416 20918TIP3 H219329 4.835 0.181 2.898 -0.8550 -0.2871 -0.6246 20919TIP3 OH219330 0.169 9.590 2.335 -0.2295 0.1898 0.4606 20919TIP3 H119331 0.216 9.521 2.287 -0.6794 -0.9020 1.5448 20919TIP3 H219332 0.107 9.543 2.390 -2.5152 1.5610 -0.7624 20920TIP3 OH219333 10.314 11.761 9.112 -0.3928 1.0609 -0.6533 20920TIP3 H119334 10.230 11.768 9.067 -0.2965 1.1005 -0.8292 20920TIP3 H219335 10.350 11.678 9.083 -2.1177 -0.9661 2.4343 20921TIP3 OH219336 3.188 10.503 10.144 -0.1056 -0.1131 -0.3045 20921TIP3 H119337 3.219 10.414 10.162 0.1926 0.0424 -0.0519 20921TIP3 H219338 3.154 10.498 10.055 -1.3782 -0.8325 0.1863 20922TIP3 OH219339 9.238 0.814 3.058 0.2696 0.6034 -0.5471 20922TIP3 H119340 9.157 0.836 3.012 -0.3473 1.1655 0.7494 20922TIP3 H219341 9.242 0.718 3.056 -0.8507 0.5337 0.0624 20923TIP3 OH219342 0.044 7.584 12.536 0.3632 -0.1643 -0.3847 20923TIP3 H119343 -0.014 7.524 12.490 0.6069 -1.3561 0.8108 20923TIP3 H219344 -0.003 7.607 12.617 0.1599 1.4890 -0.9334 20924TIP3 OH219345 7.464 2.585 1.912 -0.0757 -0.1533 -0.5635 20924TIP3 H119346 7.510 2.651 1.860 0.9552 0.9727 1.6398 20924TIP3 H219347 7.386 2.564 1.860 -1.4119 4.1183 -0.6430 20925TIP3 OH219348 0.869 0.049 1.033 -0.3862 0.4010 -0.2643 20925TIP3 H119349 0.835 -0.038 1.016 0.2444 -0.1495 1.1606 20925TIP3 H219350 0.791 0.106 1.030 -0.6430 0.0332 -2.4023 20926TIP3 OH219351 3.529 1.073 8.553 -0.4034 0.2622 -0.1142 20926TIP3 H119352 3.473 1.001 8.523 -1.4128 0.6555 0.7368 20926TIP3 H219353 3.475 1.152 8.540 0.5020 0.8179 -0.5818 20927TIP3 OH219354 7.629 7.989 8.948 -0.5143 0.9493 -0.2477 20927TIP3 H119355 7.569 8.010 9.019 -1.3273 3.2354 -1.4980 20927TIP3 H219356 7.716 8.010 8.983 -0.6119 -0.3009 0.8357 20928TIP3 OH219357 0.677 3.620 8.005 -0.7791 -0.2384 0.3907 20928TIP3 H119358 0.767 3.591 8.017 -0.5304 -1.3514 -2.9055 20928TIP3 H219359 0.684 3.695 7.946 -1.9738 -1.6778 -1.7540 20929TIP3 OH219360 11.878 9.307 3.316 -0.3576 0.0484 0.1993 20929TIP3 H119361 11.938 9.263 3.256 -0.4811 0.0600 0.0662 20929TIP3 H219362 11.843 9.237 3.370 -0.2971 0.0286 0.2136 20930TIP3 OH219363 3.919 9.962 10.700 -0.6531 0.4065 0.1385 20930TIP3 H119364 3.958 9.950 10.614 0.2750 -3.3082 0.9158 20930TIP3 H219365 3.825 9.948 10.686 -0.6126 0.6253 -0.3645 20931TIP3 OH219366 9.494 9.981 1.686 0.5714 -0.1033 0.5130 20931TIP3 H119367 9.451 9.943 1.609 -2.3517 -0.1142 1.9913 20931TIP3 H219368 9.502 10.074 1.666 -1.0079 0.0605 0.4524 20932TIP3 OH219369 11.527 4.414 9.025 0.2676 0.1271 0.3123 20932TIP3 H119370 11.492 4.382 8.942 -0.3145 -0.1772 0.6627 20932TIP3 H219371 11.471 4.489 9.047 0.8137 0.5927 0.1277 20933TIP3 OH219372 4.920 10.489 3.867 0.0010 -0.3352 -0.0984 20933TIP3 H119373 4.844 10.433 3.855 -0.1064 0.0261 -1.3624 20933TIP3 H219374 4.916 10.518 3.958 -0.0469 -2.1878 0.5196 20934TIP3 OH219375 1.052 1.394 1.908 -0.0651 0.2259 -0.4267 20934TIP3 H119376 1.140 1.421 1.933 1.0268 -2.4804 -0.9799 20934TIP3 H219377 1.003 1.394 1.991 0.1649 2.4769 -0.2265 20935TIP3 OH219378 7.423 10.223 8.246 -0.1620 -0.6378 0.2172 20935TIP3 H119379 7.379 10.164 8.307 -1.6636 0.3574 0.1277 20935TIP3 H219380 7.392 10.196 8.160 -1.2911 0.6008 0.2124 20936TIP3 OH219381 10.644 8.611 11.657 -0.6286 0.7143 -0.0240 20936TIP3 H119382 10.581 8.598 11.727 0.8794 -0.3322 1.2121 20936TIP3 H219383 10.727 8.579 11.693 0.2672 0.4121 -2.1831 20937TIP3 OH219384 4.411 8.777 0.358 0.6789 0.1724 0.0044 20937TIP3 H119385 4.338 8.715 0.352 0.9681 -0.1401 -0.3989 20937TIP3 H219386 4.488 8.727 0.329 1.0995 0.4259 0.6563 20938TIP3 OH219387 6.305 6.898 3.602 0.6855 0.1326 0.0605 20938TIP3 H119388 6.372 6.831 3.598 3.9905 3.1984 -1.1018 20938TIP3 H219389 6.305 6.938 3.515 -1.1933 1.5894 0.6487 20939TIP3 OH219390 11.646 3.329 9.850 -0.5825 -0.5229 0.3217 20939TIP3 H119391 11.738 3.330 9.878 0.1757 1.7705 -1.8957 20939TIP3 H219392 11.603 3.391 9.909 0.4137 2.1345 -1.5689 20940TIP3 OH219393 8.623 5.733 0.972 0.2464 0.2082 0.7459 20940TIP3 H119394 8.619 5.788 1.051 -0.3232 0.8604 0.2732 20940TIP3 H219395 8.701 5.763 0.927 -0.4527 1.1542 0.1275 20941TIP3 OH219396 8.092 8.801 5.164 -0.0350 0.0892 -0.7764 20941TIP3 H119397 8.060 8.747 5.237 -1.6729 -0.2438 -1.7012 20941TIP3 H219398 8.115 8.884 5.205 -1.9791 0.2925 -0.0139 20942TIP3 OH219399 10.255 2.317 12.288 -0.3309 0.1335 0.3322 20942TIP3 H119400 10.192 2.334 12.357 -0.4480 -1.9097 0.7964 20942TIP3 H219401 10.322 2.263 12.329 1.9943 2.5536 -0.0467 20943TIP3 OH219402 1.277 0.949 10.193 0.0318 0.2958 0.4162 20943TIP3 H119403 1.285 1.045 10.190 -1.9858 0.4760 -0.6239 20943TIP3 H219404 1.265 0.924 10.101 2.3635 -1.2003 0.4383 20944TIP3 OH219405 5.792 6.712 11.158 0.3126 -0.7440 -0.1280 20944TIP3 H119406 5.780 6.621 11.128 -0.3099 -0.8217 0.3455 20944TIP3 H219407 5.709 6.734 11.201 -0.1230 0.5547 -1.5265 20945TIP3 OH219408 5.593 7.890 11.858 -0.5164 -0.5050 -0.4041 20945TIP3 H119409 5.581 7.945 11.780 0.2217 -1.2195 -1.0338 20945TIP3 H219410 5.597 7.953 11.930 1.7071 0.4455 -1.2439 20946TIP3 OH219411 7.432 10.571 12.853 0.3939 -0.1550 -0.0076 20946TIP3 H119412 7.456 10.549 12.763 1.0668 0.9710 -0.1135 20946TIP3 H219413 7.506 10.538 12.905 -0.3494 -1.5037 0.2328 20947TIP3 OH219414 5.815 4.203 3.828 0.2847 0.1136 0.4349 20947TIP3 H119415 5.819 4.110 3.850 -0.9008 0.1504 0.8941 20947TIP3 H219416 5.732 4.213 3.781 -0.3239 1.1599 1.6426 20948TIP3 OH219417 3.652 7.668 4.811 -0.0421 0.1753 0.1392 20948TIP3 H119418 3.620 7.751 4.776 -2.7047 -0.1923 1.4451 20948TIP3 H219419 3.614 7.601 4.754 0.9125 -0.2102 -0.0611 20949TIP3 OH219420 1.702 10.544 1.314 0.0836 -0.0258 -0.6275 20949TIP3 H119421 1.734 10.626 1.352 2.1237 -0.9011 -0.3046 20949TIP3 H219422 1.698 10.561 1.220 -1.0874 0.9083 -0.4335 20950TIP3 OH219423 2.447 1.818 2.179 0.3046 0.2466 0.0574 20950TIP3 H119424 2.510 1.845 2.246 -1.3321 -0.0535 1.8229 20950TIP3 H219425 2.493 1.751 2.129 1.4523 0.1378 1.1936 20951TIP3 OH219426 8.710 0.790 0.478 -0.3813 0.6644 0.6802 20951TIP3 H119427 8.767 0.867 0.471 0.1130 0.2620 0.2062 20951TIP3 H219428 8.622 0.827 0.481 -0.2041 1.2225 -0.4435 20952TIP3 OH219429 9.077 1.020 12.076 -0.2265 0.0067 0.2179 20952TIP3 H119430 9.078 0.927 12.098 -0.8746 0.2093 1.1226 20952TIP3 H219431 8.996 1.032 12.027 0.4583 -0.1311 -1.0093 20953TIP3 OH219432 11.386 4.543 3.509 -0.5147 0.3410 0.4640 20953TIP3 H119433 11.462 4.602 3.512 2.0996 -2.5081 -2.0156 20953TIP3 H219434 11.331 4.578 3.439 0.8574 0.1062 -0.7860 20954TIP3 OH219435 6.384 6.302 4.431 -0.6775 -0.1551 0.2190 20954TIP3 H119436 6.479 6.308 4.426 -0.6135 0.9484 1.9345 20954TIP3 H219437 6.354 6.393 4.431 -1.7733 -0.4892 -0.5237 20955TIP3 OH219438 6.621 7.527 12.288 -0.3955 -0.0213 -0.8503 20955TIP3 H119439 6.614 7.469 12.364 1.0190 -0.4887 -1.0440 20955TIP3 H219440 6.715 7.541 12.278 -0.6292 0.9260 -1.8552 20956TIP3 OH219441 6.697 4.877 4.238 -0.3819 -0.5147 -0.0988 20956TIP3 H119442 6.786 4.907 4.219 0.2488 -3.0453 -1.6179 20956TIP3 H219443 6.642 4.921 4.174 -0.0072 -0.0031 -0.0719 20957TIP3 OH219444 2.609 9.732 10.866 0.0100 0.1522 -0.3201 20957TIP3 H119445 2.648 9.818 10.849 0.2121 -0.2478 -2.0990 20957TIP3 H219446 2.681 9.680 10.902 -0.2144 0.7994 1.1553 20958TIP3 OH219447 4.334 1.150 4.611 0.2641 0.1485 0.0823 20958TIP3 H119448 4.322 1.064 4.570 -0.2852 0.3718 -0.2288 20958TIP3 H219449 4.291 1.142 4.696 1.3137 -0.2815 0.5951 20959TIP3 OH219450 10.075 10.396 3.698 0.5153 -0.2964 -0.3273 20959TIP3 H119451 10.037 10.429 3.779 1.2551 1.4572 -0.6645 20959TIP3 H219452 10.043 10.455 3.630 0.6259 -1.2053 -1.2105 20960TIP3 OH219453 7.007 7.933 0.597 0.0471 -0.3897 0.4144 20960TIP3 H119454 6.941 7.891 0.653 0.7079 -1.1162 0.6720 20960TIP3 H219455 6.963 7.943 0.512 -0.3266 -1.0930 0.5121 20961TIP3 OH219456 11.073 2.292 11.886 0.5262 -0.9996 -0.7786 20961TIP3 H119457 11.109 2.296 11.798 -0.0049 -1.4782 -1.0228 20961TIP3 H219458 11.141 2.246 11.937 0.1017 -2.3016 -1.3346 20962TIP3 OH219459 6.268 3.110 4.475 -0.7933 -0.2646 0.2184 20962TIP3 H119460 6.299 3.050 4.408 -0.6414 -0.9877 0.9239 20962TIP3 H219461 6.206 3.059 4.528 -0.7616 0.2292 0.7534 20963TIP3 OH219462 8.946 3.430 1.408 0.1275 0.2553 0.4621 20963TIP3 H119463 8.909 3.342 1.422 -0.9633 0.6340 0.0687 20963TIP3 H219464 8.970 3.460 1.495 -2.3047 0.7428 1.0358 20964TIP3 OH219465 2.508 5.903 9.211 -0.4389 0.0375 -0.4671 20964TIP3 H119466 2.415 5.900 9.235 -0.3755 0.0416 -0.2219 20964TIP3 H219467 2.555 5.886 9.293 -0.1780 1.9254 -0.1832 20965TIP3 OH219468 6.414 6.073 10.793 0.1121 -0.4640 -0.0511 20965TIP3 H119469 6.426 6.143 10.728 -2.2680 -1.1768 -1.3701 20965TIP3 H219470 6.455 5.996 10.753 -1.5765 -0.9659 -0.9054 20966TIP3 OH219471 9.936 5.936 3.692 0.0973 -0.4351 -0.3516 20966TIP3 H119472 9.938 5.921 3.787 2.6965 0.5677 -0.1541 20966TIP3 H219473 9.981 5.860 3.655 -0.2558 -0.4669 -0.7216 20967TIP3 OH219474 1.284 7.405 8.383 -0.2330 -0.1240 0.0302 20967TIP3 H119475 1.190 7.420 8.398 -0.1263 0.3084 0.2875 20967TIP3 H219476 1.319 7.492 8.362 0.3802 -0.0118 1.4358 20968TIP3 OH219477 11.786 11.198 0.325 0.4049 0.4218 0.7097 20968TIP3 H119478 11.824 11.282 0.354 2.5201 -0.7398 1.5591 20968TIP3 H219479 11.725 11.175 0.395 1.1257 0.4476 1.3724 20969TIP3 OH219480 9.894 9.166 4.045 -0.5388 -0.3161 -0.2196 20969TIP3 H119481 9.901 9.203 3.957 -1.2682 0.0036 -0.1515 20969TIP3 H219482 9.980 9.128 4.061 -0.6270 -1.0738 -1.3833 20970TIP3 OH219483 2.613 4.924 8.503 -0.2210 0.2520 -0.3302 20970TIP3 H119484 2.678 4.858 8.527 -0.1528 -0.0785 -1.3510 20970TIP3 H219485 2.549 4.876 8.451 -0.4001 0.9034 -0.7220 20971TIP3 OH219486 6.213 5.933 11.500 0.2793 0.0891 0.0925 20971TIP3 H119487 6.144 5.957 11.562 -0.1056 -0.3535 -0.1485 20971TIP3 H219488 6.225 5.839 11.514 -0.7205 -0.2963 -1.3621 20972TIP3 OH219489 2.798 2.929 0.506 -0.4358 -0.6064 0.2239 20972TIP3 H119490 2.761 3.011 0.471 1.5024 1.0067 1.7193 20972TIP3 H219491 2.739 2.906 0.578 -1.1531 -0.7307 -0.3808 20973TIP3 OH219492 4.014 10.563 1.464 0.4176 0.0960 0.0323 20973TIP3 H119493 3.957 10.604 1.398 -1.4305 0.7168 1.8983 20973TIP3 H219494 3.974 10.478 1.480 2.2830 -1.1143 -1.3473 20974TIP3 OH219495 9.746 3.492 12.821 0.3943 -0.0945 -0.2986 20974TIP3 H119496 9.825 3.488 12.769 -0.3202 -0.9787 -1.3572 20974TIP3 H219497 9.757 3.423 12.887 -0.3429 -1.6507 -1.7349 20975TIP3 OH219498 1.626 10.400 11.827 0.2999 -0.2077 -0.3789 20975TIP3 H119499 1.638 10.482 11.874 0.8707 -1.3062 1.4986 20975TIP3 H219500 1.705 10.391 11.773 1.0948 -0.3686 0.7862 20976TIP3 OH219501 0.670 7.905 11.746 0.7334 0.2535 0.0675 20976TIP3 H119502 0.603 7.871 11.804 0.6926 0.0043 -0.1216 20976TIP3 H219503 0.627 7.909 11.660 1.1913 -0.6836 -0.2257 20977TIP3 OH219504 9.213 8.315 3.976 -0.5518 -0.1357 -0.3004 20977TIP3 H119505 9.120 8.321 4.000 -0.9235 -1.7605 -1.2295 20977TIP3 H219506 9.228 8.393 3.923 -0.9803 0.9135 1.0481 20978TIP3 OH219507 3.449 4.675 10.679 0.7144 0.2681 -0.3980 20978TIP3 H119508 3.485 4.712 10.599 1.4249 -2.1018 -1.2655 20978TIP3 H219509 3.369 4.629 10.651 0.1851 0.6024 0.5080 20979TIP3 OH219510 2.861 0.270 2.041 0.0947 -0.2947 0.2068 20979TIP3 H119511 2.912 0.324 1.981 -1.4096 0.1575 -0.7085 20979TIP3 H219512 2.785 0.242 1.990 -1.6017 0.6733 2.0328 20980TIP3 OH219513 10.850 4.482 11.052 0.4896 0.1199 -0.2258 20980TIP3 H119514 10.814 4.438 11.129 2.2984 0.6651 0.9920 20980TIP3 H219515 10.786 4.551 11.032 -0.6297 -0.8299 -0.0308 20981TIP3 OH219516 11.008 4.369 10.380 0.2176 0.1093 0.2664 20981TIP3 H119517 10.994 4.282 10.344 -0.2228 -0.7231 2.3455 20981TIP3 H219518 11.077 4.357 10.446 -0.9755 0.9846 1.7330 20982TIP3 OH219519 0.688 1.203 2.093 0.9658 0.0920 0.4459 20982TIP3 H119520 0.747 1.278 2.097 0.4703 0.4595 0.9802 20982TIP3 H219521 0.714 1.146 2.165 -1.0800 1.5929 2.5375 20983TIP3 OH219522 4.261 0.045 4.109 -0.0184 -0.6430 0.3302 20983TIP3 H119523 4.333 0.029 4.170 -0.6055 -3.6175 0.3796 20983TIP3 H219524 4.257 -0.034 4.056 -1.7741 0.4346 -1.2551 20984TIP3 OH219525 10.137 8.086 11.684 -0.2053 -0.1258 0.5305 20984TIP3 H119526 10.116 8.165 11.734 -0.4246 0.2580 -0.1567 20984TIP3 H219527 10.052 8.050 11.660 -0.0974 0.0610 -0.1371 20985TIP3 OH219528 7.217 2.676 9.111 -0.3023 0.2578 -0.6936 20985TIP3 H119529 7.231 2.761 9.154 1.1630 0.8173 -2.1821 20985TIP3 H219530 7.209 2.614 9.184 0.8876 1.3397 0.4192 20986TIP3 OH219531 9.155 5.986 10.848 -0.2375 0.0783 0.4742 20986TIP3 H119532 9.120 5.924 10.912 -2.1848 -1.7232 -2.1386 20986TIP3 H219533 9.245 5.955 10.832 -0.5788 -0.9772 0.5114 20987TIP3 OH219534 9.875 7.786 12.700 0.0207 0.5116 0.9067 20987TIP3 H119535 9.882 7.732 12.779 0.8457 -0.8101 -0.0065 20987TIP3 H219536 9.797 7.753 12.655 -1.0827 1.9956 1.6544 20988TIP3 OH219537 9.608 4.223 3.430 0.4360 0.1969 0.2411 20988TIP3 H119538 9.528 4.252 3.386 0.7252 -1.6588 -1.6771 20988TIP3 H219539 9.579 4.154 3.490 0.6833 -1.6754 -1.6726 20989TIP3 OH219540 10.999 5.432 4.490 -0.0664 -0.1128 0.1044 20989TIP3 H119541 10.960 5.519 4.504 -2.3205 -1.1954 1.0889 20989TIP3 H219542 11.014 5.398 4.578 2.0047 -0.2856 -0.2604 20990TIP3 OH219543 5.038 7.769 12.118 -0.1508 0.6510 -0.1784 20990TIP3 H119544 5.001 7.686 12.147 -1.8168 1.3072 -0.3045 20990TIP3 H219545 4.964 7.816 12.079 1.3197 1.0648 -2.7107 20991TIP3 OH219546 8.379 4.955 10.349 0.3902 0.1068 -0.9000 20991TIP3 H119547 8.297 4.924 10.311 0.3404 2.2586 -2.7405 20991TIP3 H219548 8.357 5.036 10.394 1.4885 0.7686 -1.5016 20992TIP3 OH219549 2.285 5.251 10.224 -0.1913 -0.4504 0.2660 20992TIP3 H119550 2.281 5.235 10.129 2.4710 3.0916 -0.6527 20992TIP3 H219551 2.356 5.194 10.254 -0.4250 -0.9204 -0.0630 20993TIP3 OH219552 4.208 5.412 11.660 0.2988 0.0036 -0.2246 20993TIP3 H119553 4.220 5.505 11.676 -0.0568 -0.0453 0.3407 20993TIP3 H219554 4.281 5.369 11.703 0.0652 -0.0316 0.1372 20994TIP3 OH219555 1.662 7.971 4.052 -0.0984 -0.1637 -0.3519 20994TIP3 H119556 1.667 8.036 3.981 2.0965 1.0639 0.8095 20994TIP3 H219557 1.729 7.999 4.114 -0.5534 -2.3786 1.2431 20995TIP3 OH219558 2.598 7.489 9.246 0.6657 0.0640 -0.2530 20995TIP3 H119559 2.548 7.421 9.202 -0.8935 1.8813 -1.4744 20995TIP3 H219560 2.532 7.548 9.283 1.6538 3.3820 -3.1867 20996TIP3 OH219561 8.010 0.123 12.304 -0.6086 0.5363 -0.2014 20996TIP3 H119562 8.069 0.048 12.303 -0.4606 0.6292 0.9789 20996TIP3 H219563 7.935 0.095 12.251 0.0188 0.0460 -0.8548 20997TIP3 OH219564 10.853 3.070 9.595 0.0618 -0.1145 -0.4280 20997TIP3 H119565 10.789 3.042 9.529 0.0671 0.1295 -0.5373 20997TIP3 H219566 10.801 3.110 9.664 0.1514 0.7847 -0.8731 20998TIP3 OH219567 7.402 5.286 0.666 0.3726 0.1892 0.2528 20998TIP3 H119568 7.457 5.359 0.636 -0.9862 1.1401 -0.0052 20998TIP3 H219569 7.438 5.209 0.623 0.4953 1.0386 -1.2147 20999TIP3 OH219570 2.585 2.857 10.871 -0.4662 -0.3171 -0.1416 20999TIP3 H119571 2.532 2.937 10.861 -0.6277 -0.4697 -0.5272 20999TIP3 H219572 2.660 2.885 10.923 0.0352 0.3474 -1.1927 21000TIP3 OH219573 1.776 5.804 0.578 -0.0027 0.4529 -0.1503 21000TIP3 H119574 1.860 5.802 0.625 -0.5152 -1.1907 0.7801 21000TIP3 H219575 1.800 5.790 0.486 0.7029 -1.2512 0.2463 21001TIP3 OH219576 11.007 10.925 2.465 -0.2881 0.0480 0.0421 21001TIP3 H119577 11.086 10.907 2.517 -0.3924 -2.6251 -0.5852 21001TIP3 H219578 10.936 10.923 2.529 0.0534 1.9941 0.5365 21002TIP3 OH219579 3.317 11.428 4.321 0.3692 0.8433 0.5999 21002TIP3 H119580 3.304 11.450 4.414 0.1168 1.2219 0.4794 21002TIP3 H219581 3.329 11.513 4.278 0.0302 0.7009 0.2158 21003TIP3 OH219582 6.454 8.225 1.753 -0.1509 0.4180 -0.0055 21003TIP3 H119583 6.429 8.144 1.798 0.5353 1.4787 2.4717 21003TIP3 H219584 6.548 8.214 1.736 -0.7465 -0.7921 -3.1871 21004TIP3 OH219585 2.152 2.178 0.743 0.2436 -0.2335 -0.1906 21004TIP3 H119586 2.207 2.245 0.703 1.3462 -1.9319 -1.6689 21004TIP3 H219587 2.071 2.223 0.765 2.6191 2.7874 3.5212 21005TIP3 OH219588 11.222 4.988 0.939 -0.1605 -0.5356 0.3809 21005TIP3 H119589 11.186 4.907 0.903 3.0725 -0.9613 -2.3206 21005TIP3 H219590 11.205 5.054 0.872 1.8202 -0.2348 0.1207 21006TIP3 OH219591 2.782 7.870 12.879 -0.4059 0.1191 -0.3641 21006TIP3 H119592 2.711 7.854 12.941 -2.5917 -2.7353 -3.2495 21006TIP3 H219593 2.862 7.852 12.929 -1.9561 -0.8519 1.9261 21007TIP3 OH219594 4.986 8.307 12.288 0.3878 -0.2584 -0.2306 21007TIP3 H119595 5.069 8.293 12.333 -0.3979 -1.0307 1.0606 21007TIP3 H219596 4.971 8.226 12.238 0.3151 -0.2201 -0.2712 21008TIP3 OH219597 5.391 5.531 0.708 -0.2338 -0.6273 0.3538 21008TIP3 H119598 5.376 5.442 0.676 -0.2734 -0.4377 -0.1547 21008TIP3 H219599 5.335 5.586 0.654 1.2896 -0.0497 -0.6951 21009TIP3 OH219600 1.771 3.012 4.040 -0.2774 0.4731 0.7303 21009TIP3 H119601 1.825 2.978 3.969 -5.1120 -0.5121 -3.0476 21009TIP3 H219602 1.738 2.934 4.085 -0.5779 0.8841 1.2410 21010TIP3 OH219603 2.363 0.579 12.302 -0.5113 -0.0252 0.0578 21010TIP3 H119604 2.391 0.667 12.277 1.3256 0.0166 1.9827 21010TIP3 H219605 2.303 0.593 12.375 0.3982 -0.3623 0.8887 21011TIP3 OH219606 10.693 8.107 9.487 -0.2171 0.1118 -0.5019 21011TIP3 H119607 10.749 8.044 9.443 -0.0210 0.6958 -1.1004 21011TIP3 H219608 10.709 8.093 9.581 1.1239 0.4445 -0.6646 21012TIP3 OH219609 4.991 8.449 10.122 -0.4539 -0.0789 0.3145 21012TIP3 H119610 4.900 8.418 10.117 -0.3287 -0.3064 -0.7652 21012TIP3 H219611 5.012 8.447 10.215 -1.0540 -1.5069 0.4378 21013TIP3 OH219612 11.359 7.371 2.620 0.0721 -0.5036 0.2589 21013TIP3 H119613 11.341 7.419 2.701 -0.2235 -0.8914 0.4257 21013TIP3 H219614 11.426 7.423 2.575 -1.5509 1.0888 -0.4486 21014TIP3 OH219615 10.991 11.864 2.764 0.0824 -0.6277 -0.0328 21014TIP3 H119616 11.024 11.946 2.800 -0.3697 -0.3030 -0.3614 21014TIP3 H219617 11.070 11.818 2.734 0.3391 -0.3327 0.1805 21015TIP3 OH219618 0.153 1.426 10.962 -0.3485 0.4387 0.3357 21015TIP3 H119619 0.227 1.487 10.965 0.9096 -0.8050 -1.8313 21015TIP3 H219620 0.085 1.473 10.913 -0.7052 1.2816 1.6008 21016TIP3 OH219621 6.618 9.607 9.267 0.2274 -0.2540 -0.0823 21016TIP3 H119622 6.534 9.580 9.230 -0.7844 2.0726 0.3412 21016TIP3 H219623 6.609 9.592 9.361 0.0487 0.5413 0.0318 21017TIP3 OH219624 10.101 8.428 3.015 -0.7011 0.3374 0.4787 21017TIP3 H119625 10.044 8.411 2.940 -0.0404 -1.5149 0.3664 21017TIP3 H219626 10.049 8.403 3.091 -0.6527 0.3147 0.5042 21018TIP3 OH219627 2.011 1.641 10.780 -0.1016 -0.3925 0.0587 21018TIP3 H119628 1.973 1.624 10.866 0.2675 -1.2800 0.0549 21018TIP3 H219629 1.970 1.723 10.751 0.5870 0.5193 1.5490 21019TIP3 OH219630 2.434 10.690 4.288 -0.3024 -0.6723 -0.1264 21019TIP3 H119631 2.441 10.779 4.323 -1.1962 -0.7927 0.4067 21019TIP3 H219632 2.506 10.683 4.226 -0.9023 0.8201 -1.0525 21020TIP3 OH219633 9.905 2.362 9.139 0.2563 0.5275 -0.2277 21020TIP3 H119634 9.927 2.453 9.157 -0.2087 1.0566 -2.1313 21020TIP3 H219635 9.934 2.347 9.049 0.2275 -1.1792 0.0107 21021TIP3 OH219636 2.360 10.966 3.058 -0.4896 -0.3240 0.2622 21021TIP3 H119637 2.368 10.947 2.965 -2.0120 0.4483 -0.0599 21021TIP3 H219638 2.318 10.888 3.095 -0.4460 -0.3806 0.1916 21022TIP3 OH219639 0.985 3.249 11.971 0.1483 0.2197 -0.0143 21022TIP3 H119640 1.060 3.221 11.918 0.0849 1.1822 -0.6336 21022TIP3 H219641 0.946 3.321 11.921 0.3998 1.5215 1.5782 21023TIP3 OH219642 1.819 11.838 1.943 -0.3046 -0.0063 0.4067 21023TIP3 H119643 1.741 11.784 1.945 0.0389 -0.5009 2.8163 21023TIP3 H219644 1.881 11.794 2.001 1.0241 1.4456 0.1652 21024TIP3 OH219645 2.191 1.992 2.236 0.0226 0.1896 0.2431 21024TIP3 H119646 2.136 1.950 2.170 -0.8338 0.0997 0.9965 21024TIP3 H219647 2.270 1.937 2.241 -0.2411 -0.2315 -0.1474 21025TIP3 OH219648 8.594 8.654 1.636 0.2253 -0.0243 -0.0769 21025TIP3 H119649 8.553 8.672 1.551 1.3628 -0.2325 -0.6836 21025TIP3 H219650 8.679 8.615 1.614 -0.8517 -3.4348 1.1407 21026TIP3 OH219651 8.864 0.428 9.468 0.0632 0.0897 0.2530 21026TIP3 H119652 8.852 0.522 9.478 1.8439 0.3829 0.1093 21026TIP3 H219653 8.905 0.399 9.550 -2.6942 -1.0710 1.3323 21027TIP3 OH219654 3.467 8.950 12.954 0.1107 0.3791 -0.4056 21027TIP3 H119655 3.551 8.996 12.954 -0.3282 1.2686 -2.0422 21027TIP3 H219656 3.403 9.017 12.979 -0.1550 -0.2809 0.7784 21028TIP3 OH219657 10.360 2.361 9.898 -0.0606 -0.2616 -0.0917 21028TIP3 H119658 10.307 2.337 9.975 0.8801 -0.5434 0.4868 21028TIP3 H219659 10.305 2.338 9.823 -0.5554 -1.0369 0.4908 21029TIP3 OH219660 0.919 10.178 1.935 -0.0945 0.2450 -0.1220 21029TIP3 H119661 0.824 10.163 1.938 -0.4918 1.8131 -2.2803 21029TIP3 H219662 0.957 10.104 1.983 -2.4163 0.0249 1.5379 21030TIP3 OH219663 2.833 6.949 10.519 -0.0895 -0.4668 0.2876 21030TIP3 H119664 2.784 7.029 10.499 0.0857 -0.3710 0.2351 21030TIP3 H219665 2.920 6.980 10.545 0.0902 -0.6542 -0.0681 21031TIP3 OH219666 0.243 5.186 1.144 0.0330 0.5655 0.2729 21031TIP3 H119667 0.256 5.152 1.056 -2.4380 -0.4224 0.2094 21031TIP3 H219668 0.331 5.188 1.182 0.8514 -1.5343 -1.3057 21032TIP3 OH219669 7.505 9.019 9.957 -0.6549 0.3622 0.3279 21032TIP3 H119670 7.412 9.007 9.973 -0.8720 -1.4092 -1.8488 21032TIP3 H219671 7.510 9.088 9.891 -0.3820 0.5252 0.5097 21033TIP3 OH219672 9.734 2.184 10.620 -0.3568 0.2830 0.5936 21033TIP3 H119673 9.682 2.263 10.605 -0.0656 0.4636 0.5341 21033TIP3 H219674 9.806 2.213 10.676 0.9871 0.5440 -1.1762 21034TIP3 OH219675 0.721 11.729 4.417 0.4378 0.1921 -0.1962 21034TIP3 H119676 0.718 11.637 4.442 0.3729 -0.2148 -1.5721 21034TIP3 H219677 0.683 11.776 4.491 -0.0382 -0.9427 0.3004 21035TIP3 OH219678 5.672 9.238 3.122 -0.2920 0.2141 0.5112 21035TIP3 H119679 5.731 9.202 3.056 1.8448 1.1503 1.7935 21035TIP3 H219680 5.683 9.181 3.198 -1.2195 0.2855 0.7093 21036TIP3 OH219681 6.724 6.604 8.568 -0.0924 -0.1525 0.4679 21036TIP3 H119682 6.691 6.693 8.581 -0.0301 -0.3831 2.6993 21036TIP3 H219683 6.819 6.614 8.569 -0.0145 0.0808 -2.4202 21037TIP3 OH219684 3.828 7.972 8.964 -0.0824 0.4056 0.1338 21037TIP3 H119685 3.796 7.910 8.898 -1.7206 1.7042 -0.3562 21037TIP3 H219686 3.875 7.918 9.028 -0.6798 -1.2026 -0.7478 21038TIP3 OH219687 7.662 1.873 12.175 0.0471 0.2812 -0.2130 21038TIP3 H119688 7.656 1.914 12.089 0.1916 -0.2350 -0.4712 21038TIP3 H219689 7.695 1.942 12.232 2.2583 -0.0061 -1.0467 21039TIP3 OH219690 6.882 4.258 2.151 -0.7396 -0.1261 0.1289 21039TIP3 H119691 6.971 4.238 2.180 -0.2080 -0.4165 -1.5461 21039TIP3 H219692 6.858 4.337 2.200 -0.2462 -1.0079 1.8685 21040TIP3 OH219693 2.727 8.939 11.112 0.2142 0.5527 0.1333 21040TIP3 H119694 2.818 8.963 11.098 0.8528 -2.1488 -1.1403 21040TIP3 H219695 2.678 8.990 11.047 1.2200 -0.0271 -1.1281 21041TIP3 OH219696 8.888 6.819 1.431 -0.3816 0.1422 -0.5220 21041TIP3 H119697 8.894 6.735 1.476 0.0666 -0.1734 -1.1488 21041TIP3 H219698 8.978 6.840 1.406 -0.4492 0.9661 -0.0986 21042TIP3 OH219699 0.642 2.597 13.006 0.8223 0.4020 0.3858 21042TIP3 H119700 0.641 2.687 13.038 -1.1826 1.0456 -1.2487 21042TIP3 H219701 0.700 2.600 12.930 -0.0703 0.6086 -0.3088 21043TIP3 OH219702 2.230 5.853 11.575 0.1028 -0.3901 -0.0351 21043TIP3 H119703 2.153 5.883 11.622 -0.1897 0.4228 -1.0066 21043TIP3 H219704 2.198 5.786 11.515 -0.1200 0.9905 -1.4916 21044TIP3 OH219705 4.395 7.233 3.070 -0.0567 -0.1792 0.4035 21044TIP3 H119706 4.491 7.229 3.071 -0.0013 0.5666 -0.5153 21044TIP3 H219707 4.367 7.147 3.102 0.9073 -0.0079 1.7797 21045TIP3 OH219708 0.111 7.593 0.952 -0.1598 0.0552 0.0827 21045TIP3 H119709 0.091 7.504 0.924 0.4352 0.8615 -3.3399 21045TIP3 H219710 0.207 7.598 0.950 -0.1241 0.4912 1.4551 21046TIP3 OH219711 3.613 9.878 0.173 0.0188 0.2647 -0.6477 21046TIP3 H119712 3.577 9.841 0.092 0.4049 -1.0305 -0.2490 21046TIP3 H219713 3.621 9.804 0.232 1.7291 0.8054 -0.1305 21047TIP3 OH219714 2.046 0.202 3.514 1.0758 -0.4326 0.3616 21047TIP3 H119715 1.968 0.207 3.459 0.2375 0.1937 1.5694 21047TIP3 H219716 2.096 0.281 3.492 2.0903 -1.4844 -1.3876 21048TIP3 OH219717 2.318 9.690 1.346 0.4326 0.4711 -0.0919 21048TIP3 H119718 2.401 9.671 1.391 0.4655 -0.8302 -0.6254 21048TIP3 H219719 2.254 9.633 1.388 0.0894 0.5342 -0.5210 21049TIP3 OH219720 9.998 10.123 3.735 0.1796 -0.0076 -0.3315 21049TIP3 H119721 10.002 10.104 3.642 2.3453 -1.7351 0.0506 21049TIP3 H219722 10.023 10.215 3.742 -2.2002 0.8347 -1.5485 21050TIP3 OH219723 6.869 10.782 9.686 0.6399 0.1682 0.2056 21050TIP3 H119724 6.820 10.863 9.700 1.1152 0.7203 -1.1021 21050TIP3 H219725 6.811 10.727 9.633 1.0644 0.4714 -0.5976 21051TIP3 OH219726 0.649 9.737 9.359 0.3143 0.6245 0.0567 21051TIP3 H119727 0.620 9.827 9.376 -0.2046 0.4955 -0.1193 21051TIP3 H219728 0.674 9.703 9.444 -1.0081 0.4153 0.3872 21052TIP3 OH219729 7.200 0.261 11.527 0.0869 0.3892 -0.7878 21052TIP3 H119730 7.113 0.269 11.487 -0.3183 0.7422 0.1432 21052TIP3 H219731 7.258 0.310 11.468 0.1332 -1.8654 -2.7390 21053TIP3 OH219732 7.703 10.623 9.194 -0.0942 0.5079 -0.3512 21053TIP3 H119733 7.792 10.632 9.227 0.1157 0.4153 -0.8960 21053TIP3 H219734 7.665 10.552 9.248 -0.1729 1.2191 0.5593 21054TIP3 OH219735 0.372 8.458 0.526 0.6227 -0.3400 0.2875 21054TIP3 H119736 0.430 8.426 0.457 1.1968 1.3648 -0.0441 21054TIP3 H219737 0.307 8.512 0.480 0.6727 0.3522 1.0096 21055TIP3 OH219738 0.119 3.573 10.270 -0.2534 0.3096 -0.2050 21055TIP3 H119739 0.209 3.558 10.240 -0.2842 0.1186 -0.2055 21055TIP3 H219740 0.086 3.643 10.213 0.0049 0.6144 0.0180 21056TIP3 OH219741 0.304 11.503 11.770 -0.1264 -0.8002 0.0013 21056TIP3 H119742 0.238 11.443 11.735 -0.5350 -1.4970 1.8210 21056TIP3 H219743 0.265 11.590 11.761 -0.1703 -0.9346 -1.2872 21057TIP3 OH219744 7.165 2.397 8.763 0.8914 0.5935 -0.7029 21057TIP3 H119745 7.231 2.346 8.716 0.2639 -1.2936 0.3483 21057TIP3 H219746 7.215 2.444 8.830 1.2269 -0.7239 0.0091 21058TIP3 OH219747 7.813 10.333 1.957 0.2906 0.1535 0.0866 21058TIP3 H119748 7.787 10.280 1.882 -0.8974 -0.0798 0.6412 21058TIP3 H219749 7.883 10.283 1.998 1.2294 0.4715 -1.0644 21059TIP3 OH219750 5.705 11.313 3.826 -0.0937 0.5794 0.2714 21059TIP3 H119751 5.742 11.229 3.796 -1.3680 0.4016 -0.8971 21059TIP3 H219752 5.624 11.289 3.870 -0.6649 1.2181 -0.4116 21060TIP3 OH219753 9.202 10.189 12.759 0.2205 -0.2639 0.5795 21060TIP3 H119754 9.156 10.273 12.759 0.4027 -0.1375 1.9989 21060TIP3 H219755 9.293 10.212 12.777 0.5642 -0.6560 -0.5336 21061TIP3 OH219756 4.947 5.628 3.341 0.4468 -0.6746 0.1184 21061TIP3 H119757 4.992 5.684 3.277 -0.1840 -0.7913 -0.4387 21061TIP3 H219758 5.000 5.548 3.343 2.4297 0.5706 2.2914 21062TIP3 OH219759 7.374 3.315 1.602 0.3042 -0.3580 -0.0750 21062TIP3 H119760 7.294 3.267 1.580 -0.0685 1.1609 -2.4183 21062TIP3 H219761 7.416 3.332 1.517 1.8833 0.9686 0.8970 21063TIP3 OH219762 7.977 3.443 2.167 0.1723 -0.5259 0.1736 21063TIP3 H119763 7.901 3.448 2.225 0.3242 1.6597 0.2801 21063TIP3 H219764 7.963 3.363 2.116 -0.8485 -1.5759 1.9792 21064TIP3 OH219765 11.554 1.795 3.622 0.5512 -0.4555 -0.0242 21064TIP3 H119766 11.504 1.734 3.567 1.2952 -0.1859 -1.0342 21064TIP3 H219767 11.493 1.821 3.691 -0.8766 0.1908 -1.4612 21065TIP3 OH219768 2.213 5.923 8.626 -0.3013 -0.2507 0.0245 21065TIP3 H119769 2.137 5.977 8.603 -0.8241 -0.0894 1.9189 21065TIP3 H219770 2.287 5.968 8.586 -1.0074 0.5788 -0.3850 21066TIP3 OH219771 8.799 6.040 1.288 0.7764 -0.6496 -0.0007 21066TIP3 H119772 8.745 6.024 1.366 -1.0184 0.5134 -0.9194 21066TIP3 H219773 8.841 6.125 1.306 1.7547 -1.1933 0.3861 21067TIP3 OH219774 4.667 1.682 3.971 0.2119 -0.3964 -0.0267 21067TIP3 H119775 4.750 1.638 3.986 1.1179 1.3890 0.4910 21067TIP3 H219776 4.626 1.686 4.058 0.2946 0.0498 -0.0043 21068TIP3 OH219777 1.032 10.635 3.223 0.0447 -0.1319 -0.1081 21068TIP3 H119778 0.970 10.594 3.284 -1.3521 1.5034 -0.3547 21068TIP3 H219779 0.995 10.617 3.136 1.1803 -1.0861 -0.4290 21069TIP3 OH219780 5.623 3.873 1.370 -0.2865 0.5953 0.2600 21069TIP3 H119781 5.662 3.875 1.283 -0.1161 -1.1627 0.2570 21069TIP3 H219782 5.532 3.901 1.357 0.2832 2.4002 -0.1079 21070TIP3 OH219783 9.634 1.297 2.557 -0.1578 -0.0499 -0.0595 21070TIP3 H119784 9.659 1.213 2.519 -1.7918 -0.0376 -1.2311 21070TIP3 H219785 9.585 1.342 2.488 -0.0517 1.5256 0.8271 21071TIP3 OH219786 10.515 6.425 9.827 -0.1644 -0.0530 0.2658 21071TIP3 H119787 10.471 6.433 9.742 -0.3225 0.9363 0.4237 21071TIP3 H219788 10.463 6.361 9.875 -0.7992 0.2931 0.0523 21072TIP3 OH219789 6.291 0.071 9.196 -0.0373 -0.0729 0.2550 21072TIP3 H119790 6.380 0.066 9.230 -0.4349 0.4298 1.3975 21072TIP3 H219791 6.288 0.005 9.126 0.5333 -1.7472 1.7534 21073TIP3 OH219792 10.970 5.735 1.635 -0.2872 -0.2910 -0.4681 21073TIP3 H119793 10.899 5.743 1.698 -0.2841 1.2329 -0.6219 21073TIP3 H219794 10.953 5.804 1.570 0.1584 -1.2929 -1.6928 21074TIP3 OH219795 10.571 3.875 1.641 -0.0234 -0.3059 0.8702 21074TIP3 H119796 10.507 3.816 1.601 1.5251 -0.0319 -2.2504 21074TIP3 H219797 10.655 3.831 1.632 0.6067 0.4291 2.6448 21075TIP3 OH219798 5.847 0.457 4.367 -0.1900 0.3009 0.3005 21075TIP3 H119799 5.897 0.527 4.325 -0.4735 -0.7225 -1.8770 21075TIP3 H219800 5.757 0.470 4.337 -0.5486 -0.0970 1.1469 21076TIP3 OH219801 1.689 3.464 2.172 0.7853 -0.2778 -0.1672 21076TIP3 H119802 1.661 3.552 2.148 1.0339 0.0349 0.6567 21076TIP3 H219803 1.697 3.418 2.089 1.3982 0.6967 -0.6705 21077TIP3 OH219804 11.838 2.415 12.229 -0.2907 0.4025 -0.5814 21077TIP3 H119805 11.885 2.388 12.150 0.3513 -0.0176 -0.0645 21077TIP3 H219806 11.832 2.510 12.222 -1.6902 0.2572 -1.9343 21078TIP3 OH219807 6.660 8.178 5.014 -0.4477 0.3242 0.4214 21078TIP3 H119808 6.702 8.180 4.928 0.3664 1.7605 0.8130 21078TIP3 H219809 6.577 8.133 4.999 0.8634 -1.9176 -0.5197 21079TIP3 OH219810 5.768 2.044 11.442 0.7552 -0.9241 0.2502 21079TIP3 H119811 5.766 1.973 11.378 -1.7108 0.3682 -1.2838 21079TIP3 H219812 5.723 2.008 11.519 -1.4382 -0.8434 -0.8914 21080TIP3 OH219813 4.717 1.191 2.458 0.3645 0.3805 0.2233 21080TIP3 H119814 4.716 1.136 2.536 1.8334 -0.0315 -0.0061 21080TIP3 H219815 4.728 1.280 2.491 2.5680 0.0747 0.5147 21081TIP3 OH219816 11.599 11.753 12.498 0.3927 -0.1182 -0.6382 21081TIP3 H119817 11.647 11.670 12.495 -0.5783 -0.6741 -2.3651 21081TIP3 H219818 11.530 11.738 12.562 1.6462 0.2364 0.8687 21082TIP3 OH219819 8.261 1.315 2.809 0.1101 0.0188 -0.3161 21082TIP3 H119820 8.337 1.336 2.863 0.7183 -0.2827 -1.0298 21082TIP3 H219821 8.277 1.225 2.779 -0.1745 0.2130 -1.0667 21083TIP3 OH219822 3.074 5.510 11.900 -0.0908 0.1909 0.3232 21083TIP3 H119823 3.130 5.503 11.977 0.9736 -0.0898 -0.4473 21083TIP3 H219824 2.990 5.541 11.934 0.1093 -0.6584 1.6867 21084TIP3 OH219825 6.854 5.737 9.470 0.7529 -0.0432 -0.2098 21084TIP3 H119826 6.814 5.816 9.507 -0.4466 -1.2331 1.1927 21084TIP3 H219827 6.786 5.700 9.413 0.4382 -1.1454 0.8128 21085TIP3 OH219828 10.028 7.608 0.729 0.0483 -0.0186 0.2560 21085TIP3 H119829 9.999 7.534 0.676 -2.0496 -0.0381 1.3426 21085TIP3 H219830 9.998 7.685 0.682 -0.4494 0.0196 0.6312 21086TIP3 OH219831 11.809 8.364 4.277 -0.1797 -0.0775 -0.0745 21086TIP3 H119832 11.839 8.274 4.291 -0.7621 -0.3246 -0.3535 21086TIP3 H219833 11.860 8.417 4.338 2.0707 -0.2314 -1.7076 21087TIP3 OH219834 11.272 0.481 0.809 0.9209 0.3053 -0.4855 21087TIP3 H119835 11.189 0.466 0.856 1.1407 3.5071 1.1797 21087TIP3 H219836 11.339 0.461 0.874 1.4847 -1.2860 -1.5129 21088TIP3 OH219837 1.490 6.226 2.473 -0.1743 -0.0299 -0.1819 21088TIP3 H119838 1.582 6.232 2.496 -0.3261 0.6018 0.2620 21088TIP3 H219839 1.489 6.231 2.377 0.2434 0.0401 -0.1828 21089TIP3 OH219840 1.863 8.880 4.664 0.1978 -0.2007 0.6345 21089TIP3 H119841 1.854 8.799 4.713 1.1502 0.0314 1.2056 21089TIP3 H219842 1.840 8.856 4.574 2.8715 -1.7030 0.2715 21090TIP3 OH219843 2.580 0.786 1.509 -0.0904 -0.5780 0.4457 21090TIP3 H119844 2.648 0.728 1.545 0.0863 0.4312 1.8294 21090TIP3 H219845 2.609 0.874 1.532 0.0153 0.1630 -2.2514 21091TIP3 OH219846 10.088 8.372 4.984 0.1043 0.0697 -0.5474 21091TIP3 H119847 10.161 8.426 4.956 0.8891 -0.7386 -0.1127 21091TIP3 H219848 10.086 8.300 4.921 1.1836 -1.1681 0.7785 21092TIP3 OH219849 7.085 6.527 11.359 -0.2530 -0.3355 0.4136 21092TIP3 H119850 7.050 6.449 11.316 -1.1670 -0.7243 1.8150 21092TIP3 H219851 7.008 6.579 11.380 0.3318 0.8814 -0.3187 21093TIP3 OH219852 9.455 6.839 9.138 -0.3310 0.1630 0.3624 21093TIP3 H119853 9.543 6.843 9.100 -0.4948 0.6611 0.0246 21093TIP3 H219854 9.464 6.782 9.215 -0.2089 -1.6633 -0.9546 21094TIP3 OH219855 11.256 6.671 11.576 -0.1186 -0.2257 0.0997 21094TIP3 H119856 11.307 6.741 11.535 2.9558 -1.2615 1.7786 21094TIP3 H219857 11.245 6.605 11.508 -0.0113 0.4250 -0.5584 21095TIP3 OH219858 1.216 5.197 1.047 0.2223 0.4124 -0.1169 21095TIP3 H119859 1.255 5.284 1.049 0.0935 0.4632 0.4942 21095TIP3 H219860 1.129 5.208 1.084 -0.6574 0.4134 -2.0634 21096TIP3 OH219861 7.785 10.417 11.429 0.0811 0.0954 0.0162 21096TIP3 H119862 7.788 10.511 11.445 -0.3195 0.2126 -0.5496 21096TIP3 H219863 7.770 10.378 11.515 0.7787 0.5075 0.3368 21097TIP3 OH219864 8.123 11.280 3.597 -0.1873 0.4347 0.2893 21097TIP3 H119865 8.036 11.272 3.558 0.0829 -0.4462 -0.1659 21097TIP3 H219866 8.183 11.257 3.527 0.3733 0.1290 0.8560 21098TIP3 OH219867 1.458 5.784 2.369 0.2698 -0.6935 -0.6669 21098TIP3 H119868 1.409 5.799 2.288 -1.2101 -2.9107 -0.2719 21098TIP3 H219869 1.547 5.766 2.340 -0.1868 -1.2360 -1.8132 21099TIP3 OH219870 5.151 8.435 9.590 0.3569 -0.2602 0.0533 21099TIP3 H119871 5.229 8.435 9.533 0.6964 1.1431 0.4769 21099TIP3 H219872 5.151 8.348 9.630 1.3014 -0.5314 -0.4910 21100TIP3 OH219873 11.657 7.669 1.122 -0.6325 -0.7970 -0.4137 21100TIP3 H119874 11.702 7.643 1.202 -1.9462 1.9544 1.3879 21100TIP3 H219875 11.723 7.717 1.072 -0.8176 1.1795 1.1154 21101TIP3 OH219876 2.907 2.971 4.100 0.1845 -0.3629 -0.0822 21101TIP3 H119877 2.873 3.042 4.154 0.6552 -1.1447 1.2924 21101TIP3 H219878 2.965 2.922 4.159 -1.2906 -2.7808 -0.5055 21102TIP3 OH219879 2.102 6.030 0.268 -0.0400 0.2501 -0.8795 21102TIP3 H119880 2.125 6.049 0.177 -1.3256 0.4492 -1.1714 21102TIP3 H219881 2.044 6.101 0.294 -0.0656 -0.0656 -0.0526 21103TIP3 OH219882 0.134 11.396 10.207 -0.3092 -0.2239 -0.6443 21103TIP3 H119883 0.223 11.429 10.200 0.0385 -0.3190 2.0921 21103TIP3 H219884 0.133 11.317 10.153 1.9895 -1.4624 0.9626 21104TIP3 OH219885 6.680 0.243 0.086 -0.3725 0.1909 0.7670 21104TIP3 H119886 6.625 0.310 0.127 0.2148 2.5995 -1.9970 21104TIP3 H219887 6.768 0.263 0.115 -0.3837 -0.5765 1.3581 21105TIP3 OH219888 0.671 11.663 10.740 0.2368 -0.3314 0.0980 21105TIP3 H119889 0.684 11.715 10.660 0.0480 -0.0028 0.2809 21105TIP3 H219890 0.760 11.645 10.771 0.3272 -0.8326 -0.4183 21106TIP3 OH219891 7.852 0.730 0.030 0.3699 0.0654 0.8297 21106TIP3 H119892 7.902 0.798 -0.016 1.3572 -0.1221 1.5925 21106TIP3 H219893 7.896 0.648 0.009 0.9684 -0.0048 2.2304 21107TIP3 OH219894 11.676 0.040 10.676 0.5603 0.4871 0.8287 21107TIP3 H119895 11.597 0.092 10.694 -0.6493 -1.5278 1.7262 21107TIP3 H219896 11.647 -0.028 10.616 1.8567 0.2048 0.4933 21108TIP3 OH219897 8.135 6.548 0.369 -0.2135 -0.3059 0.1581 21108TIP3 H119898 8.064 6.613 0.363 -0.6813 -0.6320 1.8385 21108TIP3 H219899 8.215 6.599 0.354 -0.5205 0.8310 2.1127 21109TIP3 OH219900 0.265 3.346 12.066 -0.2042 0.4257 0.4769 21109TIP3 H119901 0.323 3.409 12.023 -0.3775 0.6774 0.6089 21109TIP3 H219902 0.233 3.290 11.996 0.8545 -0.2503 0.5090 21110TIP3 OH219903 7.996 11.680 1.174 0.7047 -0.3441 0.4214 21110TIP3 H119904 7.955 11.665 1.259 0.2137 1.3204 0.5116 21110TIP3 H219905 7.925 11.712 1.119 1.4926 0.8700 0.0752 21111TIP3 OH219906 5.808 2.551 11.673 0.1214 0.4149 0.6972 21111TIP3 H119907 5.735 2.592 11.720 -0.5875 -0.0259 0.0138 21111TIP3 H219908 5.823 2.607 11.597 0.1866 0.2521 0.5897 21112TIP3 OH219909 1.743 2.993 10.633 -0.5315 0.0309 -0.3112 21112TIP3 H119910 1.830 3.000 10.672 -0.7410 -0.9774 0.3565 21112TIP3 H219911 1.749 2.917 10.575 -0.9845 -0.0703 -0.2236 21113TIP3 OH219912 2.666 11.092 11.879 -0.0302 0.1037 -0.4451 21113TIP3 H119913 2.657 11.140 11.797 1.1951 0.2844 -0.4971 21113TIP3 H219914 2.598 11.129 11.936 -0.3247 0.5828 -1.0928 21114TIP3 OH219915 11.872 2.935 12.492 -0.4199 -0.7736 0.1016 21114TIP3 H119916 11.806 2.885 12.444 1.6881 -1.4630 -2.2521 21114TIP3 H219917 11.952 2.883 12.484 1.1197 1.4411 0.2938 21115TIP3 OH219918 7.569 11.044 9.736 0.2421 -0.3881 0.4791 21115TIP3 H119919 7.559 11.115 9.672 -1.6732 -1.1451 -0.1329 21115TIP3 H219920 7.514 11.070 9.810 -1.6605 -1.8311 -0.3468 21116TIP3 OH219921 1.493 6.158 8.977 -0.1508 -0.2942 -0.2897 21116TIP3 H119922 1.516 6.070 8.948 -0.1546 0.3691 -2.4351 21116TIP3 H219923 1.570 6.187 9.027 0.8874 -0.6211 -1.6510 21117TIP3 OH219924 2.317 8.189 3.918 0.7347 0.5753 0.3759 21117TIP3 H119925 2.371 8.110 3.915 0.4879 0.4258 -0.3799 21117TIP3 H219926 2.348 8.242 3.845 -0.0369 0.5477 0.0144 21118TIP3 OH219927 8.405 4.876 12.647 0.0591 -0.1782 -0.9104 21118TIP3 H119928 8.470 4.806 12.653 1.2024 0.9186 -0.2720 21118TIP3 H219929 8.429 4.924 12.568 0.2462 0.4475 -0.4755 21119TIP3 OH219930 1.686 6.781 9.732 -0.3037 -0.2819 0.1843 21119TIP3 H119931 1.599 6.775 9.693 -1.1652 -0.3272 2.0175 21119TIP3 H219932 1.741 6.818 9.663 -1.4599 -1.5217 -1.4427 21120TIP3 OH219933 1.288 10.956 10.231 0.1187 -0.0362 0.6892 21120TIP3 H119934 1.311 10.875 10.276 -1.3705 0.6799 2.9529 21120TIP3 H219935 1.268 10.930 10.141 -2.2032 -2.5641 1.8021 21121TIP3 OH219936 6.725 9.167 12.509 0.0993 0.5499 0.6682 21121TIP3 H119937 6.744 9.094 12.568 0.0758 0.3304 0.4056 21121TIP3 H219938 6.683 9.126 12.433 -1.3047 0.9953 1.1682 21122TIP3 OH219939 6.739 11.451 10.686 0.1885 0.5974 0.5708 21122TIP3 H119940 6.686 11.454 10.766 -1.9363 0.8564 -0.7625 21122TIP3 H219941 6.689 11.394 10.627 1.7227 0.3902 -0.5775 21123TIP3 OH219942 10.131 7.030 8.525 -0.0484 -0.2219 0.4392 21123TIP3 H119943 10.106 7.070 8.607 -2.0549 0.6447 -0.5161 21123TIP3 H219944 10.065 7.060 8.462 2.0464 0.0983 -1.7670 21124TIP3 OH219945 5.320 11.192 10.991 0.5612 -0.5498 -1.0248 21124TIP3 H119946 5.358 11.277 10.970 -0.2645 -0.1927 -1.0904 21124TIP3 H219947 5.386 11.150 11.046 0.3706 0.7268 0.2476 21125TIP3 OH219948 0.064 8.166 11.462 -0.7408 -0.4751 0.0631 21125TIP3 H119949 0.158 8.156 11.449 -0.0635 -1.8007 4.4277 21125TIP3 H219950 0.055 8.246 11.515 -1.6879 -1.7925 2.0106 21126TIP3 OH219951 5.795 2.616 12.932 0.5822 -0.8234 0.2650 21126TIP3 H119952 5.753 2.580 12.853 -0.7139 0.7196 0.2091 21126TIP3 H219953 5.774 2.553 13.000 -0.5973 -0.8308 -0.0814 21127TIP3 OH219954 7.654 4.465 8.766 -0.3193 0.4069 -0.2273 21127TIP3 H119955 7.689 4.381 8.797 -0.4819 0.7874 1.0633 21127TIP3 H219956 7.614 4.504 8.844 -2.1016 0.7575 -1.2744 21128TIP3 OH219957 5.908 5.415 11.442 0.1053 -0.0112 -0.1308 21128TIP3 H119958 5.889 5.453 11.356 1.0237 -0.9468 -0.7898 21128TIP3 H219959 5.834 5.357 11.459 -0.6552 1.0483 0.2726 21129TIP3 OH219960 10.787 2.627 12.775 -0.8642 -0.1527 -0.1669 21129TIP3 H119961 10.743 2.549 12.740 0.5383 -0.9352 -0.2409 21129TIP3 H219962 10.879 2.615 12.754 -0.1883 0.1810 2.2875 21130TIP3 OH219963 5.914 1.092 12.888 -0.1970 -0.6632 0.3047 21130TIP3 H119964 5.894 1.162 12.949 -1.1602 0.2903 -1.0416 21130TIP3 H219965 5.847 1.099 12.820 1.8086 -0.5110 -1.8237 21131TIP3 OH219966 10.266 6.017 0.565 -0.4408 -0.2705 0.1373 21131TIP3 H119967 10.359 6.038 0.574 -0.5535 0.4634 -0.2701 21131TIP3 H219968 10.230 6.091 0.516 -1.1070 -0.8763 -0.3155 21132TIP3 OH219969 2.553 4.549 9.332 0.0310 -0.2811 -0.4647 21132TIP3 H119970 2.552 4.459 9.365 -1.9597 0.2080 0.9262 21132TIP3 H219971 2.553 4.539 9.237 -1.2216 -1.7720 -0.3402 21133TIP3 OH219972 7.219 3.491 12.071 0.5439 0.6415 -0.2408 21133TIP3 H119973 7.221 3.571 12.123 1.6239 -0.4785 1.5625 21133TIP3 H219974 7.134 3.453 12.088 1.0911 0.0081 1.2195 21134TIP3 OH219975 0.850 9.453 0.647 0.2266 0.0800 -0.5837 21134TIP3 H119976 0.831 9.478 0.556 -0.2944 -0.3244 -0.5893 21134TIP3 H219977 0.769 9.413 0.678 0.5147 -0.0863 -0.0416 21135TIP3 OH219978 4.790 6.420 9.094 0.5717 -0.0877 -1.2962 21135TIP3 H119979 4.879 6.418 9.129 0.5791 -1.4150 -1.3427 21135TIP3 H219980 4.794 6.364 9.016 -0.0493 0.7592 -1.9557 21136TIP3 OH219981 7.364 1.090 8.029 0.1660 0.0364 -0.3131 21136TIP3 H119982 7.301 1.119 8.095 1.0428 2.0527 -0.2783 21136TIP3 H219983 7.449 1.121 8.061 1.5000 -3.8190 0.3637 21137TIP3 OH219984 8.401 11.666 12.119 0.1540 0.1798 0.3931 21137TIP3 H119985 8.482 11.629 12.153 0.0947 -1.7391 -1.3797 21137TIP3 H219986 8.341 11.592 12.111 -0.4514 0.8127 -1.9692 21138TIP3 OH219987 7.964 0.583 4.301 -0.1255 0.3108 -0.6662 21138TIP3 H119988 7.899 0.602 4.369 0.0725 -1.4123 0.0642 21138TIP3 H219989 7.967 0.662 4.248 -2.3139 0.6978 -0.3174 21139TIP3 OH219990 11.072 10.425 2.507 0.8600 -0.5348 -0.3612 21139TIP3 H119991 11.085 10.460 2.419 2.6341 0.5889 0.2904 21139TIP3 H219992 11.150 10.371 2.524 0.3788 -1.0157 0.3870 21140TIP3 OH219993 7.127 9.460 4.561 0.3213 0.1635 0.7071 21140TIP3 H119994 7.071 9.489 4.633 -0.5249 1.9927 -0.5943 21140TIP3 H219995 7.154 9.542 4.518 0.5902 -0.8729 -1.1945 21141TIP3 OH219996 0.079 9.965 1.401 0.1893 0.0593 0.4766 21141TIP3 H119997 0.035 10.011 1.472 -0.8289 -0.9179 0.4993 21141TIP3 H219998 0.166 9.944 1.436 0.2534 0.9252 0.8643 21142TIP3 OH219999 4.300 9.905 10.517 0.1647 0.1361 -0.7471 21142TIP3 H120000 4.384 9.894 10.474 -0.3298 -0.1227 -1.6610 21142TIP3 H220001 4.311 9.984 10.571 0.4519 1.1424 -2.2110 21143TIP3 OH220002 3.664 1.802 11.213 0.1889 0.4346 -0.6929 21143TIP3 H120003 3.734 1.737 11.205 -0.5920 -0.3173 -1.6464 21143TIP3 H220004 3.586 1.750 11.234 -0.1250 1.2487 0.2468 21144TIP3 OH220005 11.879 0.601 11.163 0.1734 0.2121 -0.1473 21144TIP3 H120006 11.932 0.678 11.181 1.4856 -0.6081 -0.2819 21144TIP3 H220007 11.845 0.615 11.074 -1.2195 1.4758 0.5408 21145TIP3 OH220008 9.841 5.603 0.689 0.2134 -0.7422 -0.1226 21145TIP3 H120009 9.807 5.691 0.672 -0.9550 -1.1612 -0.0227 21145TIP3 H220010 9.834 5.557 0.605 1.2174 -0.6354 -0.2863 21146TIP3 OH220011 10.911 9.080 3.171 -0.6810 -0.0094 0.4755 21146TIP3 H120012 10.926 9.112 3.082 1.3475 -0.0716 0.7378 21146TIP3 H220013 10.943 9.151 3.228 0.1363 -0.8577 1.1070 21147TIP3 OH220014 7.808 7.082 3.582 0.3622 0.2036 0.0102 21147TIP3 H120015 7.756 7.108 3.506 -0.5448 -0.3772 0.4206 21147TIP3 H220016 7.834 6.991 3.563 -1.9689 -0.8425 1.4690 21148TIP3 OH220017 11.165 5.723 3.091 -0.1346 -0.6842 -0.4646 21148TIP3 H120018 11.076 5.713 3.057 -0.9717 0.9578 1.0925 21148TIP3 H220019 11.200 5.799 3.045 -0.6559 0.4915 1.0032 21149TIP3 OH220020 2.265 10.042 9.348 0.1265 0.2310 -0.3555 21149TIP3 H120021 2.306 10.114 9.300 1.6946 -0.3826 -0.0116 21149TIP3 H220022 2.199 10.008 9.288 1.5335 -0.0470 -1.8324 21150TIP3 OH220023 0.404 9.473 3.219 -0.3964 -0.1830 0.4612 21150TIP3 H120024 0.350 9.498 3.144 1.2528 2.6851 0.0841 21150TIP3 H220025 0.343 9.475 3.293 -1.7114 -1.5324 -0.5107 21151TIP3 OH220026 9.345 3.699 2.624 -0.2502 -0.4782 -0.2995 21151TIP3 H120027 9.276 3.760 2.601 -0.1841 -0.8860 -1.6945 21151TIP3 H220028 9.326 3.620 2.573 0.8144 -0.8657 -0.1374 21152TIP3 OH220029 1.903 10.713 1.087 0.3275 -0.6368 0.0165 21152TIP3 H120030 1.873 10.769 1.016 -0.3293 0.8757 1.4343 21152TIP3 H220031 1.894 10.624 1.052 1.7131 0.0613 -2.4207 21153TIP3 OH220032 2.924 6.369 12.838 0.3135 -0.1198 -0.0317 21153TIP3 H120033 2.835 6.386 12.807 0.0943 2.5215 1.6702 21153TIP3 H220034 2.921 6.280 12.873 -2.2240 0.4763 1.5725 21154TIP3 OH220035 3.443 0.946 1.531 -0.3918 -0.0427 0.3578 21154TIP3 H120036 3.473 0.952 1.621 0.3838 -0.6537 0.1636 21154TIP3 H220037 3.355 0.983 1.531 0.0069 0.9370 1.1514 21155TIP3 OH220038 7.603 5.188 1.153 -0.0280 0.0917 -0.5747 21155TIP3 H120039 7.528 5.156 1.103 -0.8141 -0.0818 0.6652 21155TIP3 H220040 7.565 5.224 1.233 1.2587 -0.6278 0.4026 21156TIP3 OH220041 5.851 1.912 9.574 -0.2285 0.3361 0.5721 21156TIP3 H120042 5.809 1.956 9.648 -0.5643 0.7455 0.1494 21156TIP3 H220043 5.778 1.879 9.521 -0.0124 0.5619 0.1255 21157TIP3 OH220044 0.368 7.877 0.972 -0.4780 -0.4739 0.9870 21157TIP3 H120045 0.384 7.804 0.913 0.4535 0.6189 -0.1868 21157TIP3 H220046 0.408 7.851 1.055 0.4304 -1.0366 0.3940 21158TIP3 OH220047 1.301 8.189 2.775 -0.4269 0.2513 0.1681 21158TIP3 H120048 1.252 8.222 2.700 -1.9558 0.7631 1.3429 21158TIP3 H220049 1.390 8.222 2.761 -0.5106 -0.1599 -1.6909 21159TIP3 OH220050 5.737 4.608 12.449 0.0636 -0.0323 0.1333 21159TIP3 H120051 5.682 4.544 12.405 2.4906 -0.6663 -2.2805 21159TIP3 H220052 5.806 4.556 12.491 0.5571 0.8581 0.4522 21160TIP3 OH220053 3.103 10.420 12.255 -0.0019 0.2255 -0.0175 21160TIP3 H120054 3.182 10.434 12.202 0.8037 -0.3831 0.9814 21160TIP3 H220055 3.041 10.484 12.223 0.3194 -0.3814 -1.9655 21161TIP3 OH220056 10.807 7.835 11.669 0.6522 0.1286 0.5237 21161TIP3 H120057 10.850 7.919 11.652 -1.0231 0.9802 0.2042 21161TIP3 H220058 10.714 7.852 11.651 0.2220 -1.7093 0.7978 21162TIP3 OH220059 2.333 7.004 11.646 0.6465 0.9272 0.2639 21162TIP3 H120060 2.310 7.022 11.555 -1.2798 -2.3585 -0.0682 21162TIP3 H220061 2.422 6.967 11.642 -0.2446 -1.2916 -0.6907 21163TIP3 OH220062 4.412 3.403 2.513 -0.0990 0.0760 0.1317 21163TIP3 H120063 4.494 3.406 2.562 0.0749 2.3227 -0.2094 21163TIP3 H220064 4.418 3.476 2.452 -1.7352 -0.6412 -0.9403 21164TIP3 OH220065 5.597 0.151 10.551 0.5424 0.2227 0.0038 21164TIP3 H120066 5.527 0.095 10.519 0.2410 1.5320 -1.7690 21164TIP3 H220067 5.678 0.106 10.526 0.3090 0.1927 -0.7123 21165TIP3 OH220068 6.449 1.913 10.933 0.0776 0.0316 -0.2569 21165TIP3 H120069 6.513 1.854 10.894 0.2438 0.1805 -0.2135 21165TIP3 H220070 6.454 1.993 10.880 1.3290 0.7712 0.9034 21166TIP3 OH220071 8.550 7.615 2.404 0.0381 0.5523 0.3032 21166TIP3 H120072 8.628 7.636 2.353 -1.3270 -2.5660 -3.6060 21166TIP3 H220073 8.480 7.667 2.364 -0.6882 -0.1759 0.5863 21167TIP3 OH220074 6.227 3.399 8.937 -0.3584 0.3311 0.2422 21167TIP3 H120075 6.166 3.333 8.906 -1.0815 1.1612 -0.1618 21167TIP3 H220076 6.193 3.481 8.901 0.1781 1.0018 1.2276 21168TIP3 OH220077 0.117 1.094 1.806 -0.2462 0.2669 -0.5204 21168TIP3 H120078 0.022 1.104 1.796 -0.2492 0.4471 -0.3062 21168TIP3 H220079 0.153 1.174 1.769 -0.2823 1.2556 1.4608 21169TIP3 OH220080 0.109 4.291 12.824 -0.5038 0.1396 0.2754 21169TIP3 H120081 0.194 4.255 12.849 -0.6079 0.8039 1.6738 21169TIP3 H220082 0.113 4.299 12.729 1.6568 1.7148 0.4318 21170TIP3 OH220083 3.732 5.114 9.541 -0.1527 -0.3160 0.4923 21170TIP3 H120084 3.661 5.147 9.596 -0.2651 -1.7199 1.2218 21170TIP3 H220085 3.772 5.044 9.593 1.9314 0.5837 0.2160 21171TIP3 OH220086 9.034 10.488 0.648 0.2595 0.7336 -0.2044 21171TIP3 H120087 9.107 10.458 0.703 -0.1562 0.5203 0.2387 21171TIP3 H220088 8.956 10.450 0.689 -0.2189 1.9060 -0.0077 21172TIP3 OH220089 3.568 8.522 2.022 -0.1257 0.0951 0.7190 21172TIP3 H120090 3.565 8.523 2.117 0.8615 0.4830 0.7571 21172TIP3 H220091 3.495 8.577 1.994 0.5221 1.2765 1.2859 21173TIP3 OH220092 1.715 3.358 12.963 0.4473 0.8086 0.0425 21173TIP3 H120093 1.687 3.383 13.051 -1.9899 0.1694 -0.4659 21173TIP3 H220094 1.646 3.391 12.905 0.6058 -1.0442 -1.3163 21174TIP3 OH220095 5.332 2.191 9.110 -0.2735 0.7369 -0.3435 21174TIP3 H120096 5.264 2.243 9.068 -1.4520 -0.3413 0.1434 21174TIP3 H220097 5.393 2.170 9.040 -2.4494 -1.4351 -1.7507 21175TIP3 OH220098 10.142 3.428 0.889 0.2067 0.3065 -0.2291 21175TIP3 H120099 10.151 3.384 0.805 -0.0750 -0.2303 0.0090 21175TIP3 H220100 10.211 3.389 0.943 0.1070 0.3278 -0.0850 21176TIP3 OH220101 8.016 3.222 11.471 0.0121 0.4956 0.3070 21176TIP3 H120102 8.038 3.133 11.441 -2.9540 0.4185 -2.1028 21176TIP3 H220103 7.945 3.208 11.534 0.2173 1.1161 0.6742 21177TIP3 OH220104 5.060 4.824 0.172 0.2904 -0.0833 0.3310 21177TIP3 H120105 5.008 4.862 0.101 1.1242 0.0306 -0.2418 21177TIP3 H220106 5.115 4.897 0.203 -1.7585 0.5470 2.7858 21178TIP3 OH220107 3.929 8.866 12.497 -0.1089 0.3627 0.0586 21178TIP3 H120108 3.929 8.864 12.592 0.7306 -0.8074 0.0643 21178TIP3 H220109 3.970 8.783 12.471 -0.6203 0.4997 -1.3227 21179TIP3 OH220110 8.207 3.917 4.228 0.2922 0.7132 0.1221 21179TIP3 H120111 8.170 3.928 4.316 0.1469 1.8276 -0.0647 21179TIP3 H220112 8.132 3.922 4.170 0.3252 -0.5256 -0.0523 21180TIP3 OH220113 8.887 5.917 11.825 0.0282 0.2275 0.0735 21180TIP3 H120114 8.821 5.974 11.864 -0.8052 -0.8260 0.2492 21180TIP3 H220115 8.848 5.888 11.742 1.8805 2.6574 -1.7756 21181TIP3 OH220116 1.704 4.571 0.267 0.1735 -0.2966 0.4793 21181TIP3 H120117 1.793 4.590 0.298 0.1554 -0.0750 0.3967 21181TIP3 H220118 1.657 4.654 0.275 -0.8956 -1.0615 3.3045 21182TIP3 OH220119 7.283 2.324 11.408 -0.4722 0.4382 0.0861 21182TIP3 H120120 7.371 2.347 11.378 -1.1499 1.8556 -0.9121 21182TIP3 H220121 7.284 2.228 11.412 1.9211 0.4505 2.6803 21183TIP3 OH220122 1.048 1.023 0.186 -0.0668 0.1611 0.3138 21183TIP3 H120123 1.139 0.992 0.180 -0.3739 -0.4506 -1.7469 21183TIP3 H220124 1.016 0.983 0.267 1.1354 -0.6105 0.4466 21184TIP3 OH220125 7.124 11.583 10.442 0.3832 -0.0495 -0.2298 21184TIP3 H120126 7.110 11.489 10.446 -0.5272 0.0840 -0.1821 21184TIP3 H220127 7.199 11.593 10.383 0.2470 -0.7823 -0.5401 21185TIP3 OH220128 11.580 8.990 11.784 0.0477 -0.1484 -0.3675 21185TIP3 H120129 11.494 8.993 11.742 0.5524 -0.9984 -1.5221 21185TIP3 H220130 11.580 9.062 11.846 -1.5402 -0.2031 -0.2771 21186TIP3 OH220131 1.243 10.012 0.863 0.3527 0.2791 0.2495 21186TIP3 H120132 1.245 10.005 0.767 -0.7010 -0.6138 0.2666 21186TIP3 H220133 1.158 9.975 0.888 0.6885 0.3248 1.5426 21187TIP3 OH220134 7.150 0.839 12.416 0.1948 0.5213 0.4112 21187TIP3 H120135 7.231 0.878 12.448 -0.2183 0.7692 1.1727 21187TIP3 H220136 7.177 0.785 12.342 1.1072 0.2865 0.9013 21188TIP3 OH220137 4.606 3.615 0.710 0.1666 -0.8500 -0.1653 21188TIP3 H120138 4.653 3.535 0.731 1.6828 0.0699 0.1089 21188TIP3 H220139 4.585 3.607 0.616 2.5039 -0.5213 -0.7677 21189TIP3 OH220140 9.151 7.045 10.799 0.4242 -1.2131 0.3277 21189TIP3 H120141 9.066 7.084 10.815 0.7138 -0.3344 -0.1910 21189TIP3 H220142 9.132 6.960 10.759 -0.2122 -0.1351 -1.7980 21190TIP3 OH220143 2.231 9.416 1.628 -0.2212 0.6398 -0.0173 21190TIP3 H120144 2.198 9.444 1.713 0.0086 -0.5911 0.5035 21190TIP3 H220145 2.322 9.446 1.625 -0.1663 0.4987 0.2613 21191TIP3 OH220146 6.487 1.313 12.576 0.1182 -0.1362 -0.0491 21191TIP3 H120147 6.521 1.247 12.636 1.1854 0.9147 0.5344 21191TIP3 H220148 6.513 1.397 12.614 -0.5541 0.6083 -1.1587 21192TIP3 OH220149 9.270 0.728 4.787 -0.6084 0.1288 0.5085 21192TIP3 H120150 9.267 0.637 4.814 0.0821 0.6620 2.5437 21192TIP3 H220151 9.268 0.778 4.868 -0.6421 1.9252 -0.5355 21193TIP3 OH220152 4.418 8.283 3.822 0.0475 -0.3457 0.2696 21193TIP3 H120153 4.441 8.323 3.906 0.1968 -0.3751 0.2428 21193TIP3 H220154 4.413 8.189 3.840 0.2736 -0.3717 0.2024 21194TIP3 OH220155 11.705 10.797 10.331 0.5213 -0.4289 0.1579 21194TIP3 H120156 11.665 10.836 10.409 0.0858 2.2542 -1.2692 21194TIP3 H220157 11.716 10.704 10.352 -1.4655 -0.1890 2.6003 21195TIP3 OH220158 7.335 9.351 3.126 -0.8739 -0.7365 0.2717 21195TIP3 H120159 7.275 9.392 3.189 1.3652 -1.9940 3.4456 21195TIP3 H220160 7.400 9.419 3.107 -0.5792 -0.8891 0.7198 21196TIP3 OH220161 3.252 0.933 10.474 -0.0477 -0.7694 -0.0675 21196TIP3 H120162 3.312 0.859 10.465 -0.4010 -1.3473 1.7953 21196TIP3 H220163 3.173 0.895 10.514 -0.5072 0.4935 0.2723 21197TIP3 OH220164 11.762 2.090 1.942 -0.3058 0.0376 -0.5398 21197TIP3 H120165 11.728 2.002 1.959 -0.9654 0.2592 -0.6583 21197TIP3 H220166 11.689 2.135 1.899 0.6299 0.0973 -2.1144 21198TIP3 OH220167 10.764 10.735 0.378 -0.2681 -0.0411 -0.2696 21198TIP3 H120168 10.723 10.708 0.296 -2.2608 -0.4688 0.8011 21198TIP3 H220169 10.692 10.773 0.429 1.5704 3.6209 -0.0860 21199TIP3 OH220170 11.713 8.978 8.882 0.5531 -0.1120 -0.5819 21199TIP3 H120171 11.767 9.011 8.811 -0.3291 0.9901 -0.7644 21199TIP3 H220172 11.685 8.891 8.852 1.8634 -0.5312 -0.6522 21200TIP3 OH220173 10.709 2.254 7.931 0.1135 0.1203 -0.0785 21200TIP3 H120174 10.748 2.170 7.908 0.2152 -0.0524 0.7086 21200TIP3 H220175 10.615 2.236 7.934 0.1759 -0.1287 0.7020 21201TIP3 OH220176 3.791 0.098 11.398 -0.0991 -0.2638 -0.1627 21201TIP3 H120177 3.698 0.086 11.421 0.1476 -0.5616 0.7202 21201TIP3 H220178 3.815 0.016 11.356 0.0321 -0.6117 0.5676 21202TIP3 OH220179 1.597 8.553 0.851 0.5575 0.2468 -0.1251 21202TIP3 H120180 1.578 8.536 0.943 0.8074 0.6627 0.0106 21202TIP3 H220181 1.527 8.509 0.803 1.0359 -0.9263 0.2057 21203TIP3 OH220182 6.546 0.021 0.176 0.3100 0.0066 0.3953 21203TIP3 H120183 6.600 0.098 0.162 -0.6812 0.7478 0.5202 21203TIP3 H220184 6.465 0.039 0.128 -0.5603 -0.2470 1.7043 21204TIP3 OH220185 5.164 10.657 9.054 0.1468 0.0810 -0.0504 21204TIP3 H120186 5.231 10.716 9.088 -1.2283 1.6908 -0.0008 21204TIP3 H220187 5.106 10.714 9.002 -2.0137 -0.9209 1.1244 21205TIP3 OH220188 1.076 0.112 2.296 0.0794 0.1046 -0.3560 21205TIP3 H120189 1.064 0.018 2.310 0.4902 0.2625 1.2691 21205TIP3 H220190 1.014 0.133 2.226 -1.6412 -0.9980 0.7319 21206TIP3 OH220191 3.715 6.801 2.565 0.7361 -0.3490 0.2671 21206TIP3 H120192 3.730 6.768 2.477 0.0933 0.8290 -0.3129 21206TIP3 H220193 3.635 6.757 2.594 -0.4451 1.0216 -0.7241 21207TIP3 OH220194 6.288 5.513 1.834 -0.2043 0.6612 0.0840 21207TIP3 H120195 6.213 5.572 1.848 -0.0835 0.7545 0.3440 21207TIP3 H220196 6.349 5.563 1.782 -0.2174 0.6717 0.0786 21208TIP3 OH220197 0.701 4.522 2.855 0.0135 0.5157 -0.0931 21208TIP3 H120198 0.746 4.606 2.852 1.0877 -0.0419 -0.2614 21208TIP3 H220199 0.620 4.539 2.903 1.5583 1.0248 2.4784 21209TIP3 OH220200 3.942 0.223 9.038 -0.6084 -0.2511 -0.0130 21209TIP3 H120201 3.933 0.318 9.041 2.3148 0.1014 2.1292 21209TIP3 H220202 3.920 0.194 9.127 -1.7814 -1.6534 -0.7236 21210TIP3 OH220203 11.535 4.897 11.792 0.6809 -0.0724 -0.0213 21210TIP3 H120204 11.472 4.893 11.864 2.7123 0.2409 1.8989 21210TIP3 H220205 11.482 4.889 11.713 -1.6744 -0.3959 1.4868 21211TIP3 OH220206 3.990 1.719 0.059 0.3941 0.2778 -0.5867 21211TIP3 H120207 3.930 1.675 -0.002 0.0002 -0.1800 0.1144 21211TIP3 H220208 3.976 1.812 0.042 0.3890 0.1604 -1.2829 21212TIP3 OH220209 6.293 5.594 8.079 0.1878 0.3711 0.3912 21212TIP3 H120210 6.215 5.647 8.061 -0.2900 -0.8456 -1.4414 21212TIP3 H220211 6.359 5.657 8.106 -1.1531 1.5424 1.0598 21213TIP3 OH220212 10.319 0.054 4.972 -0.3923 0.1702 0.1331 21213TIP3 H120213 10.404 0.097 4.977 -0.4197 0.2999 -0.4019 21213TIP3 H220214 10.339 -0.033 4.937 -0.5515 0.4600 -0.7112 21214TIP3 OH220215 5.510 4.574 2.021 -0.1387 -0.5008 0.1553 21214TIP3 H120216 5.562 4.651 2.046 -0.7842 0.0729 -0.2354 21214TIP3 H220217 5.436 4.575 2.081 0.0966 -1.0993 0.4616 21215TIP3 OH220218 1.863 1.379 9.214 0.3633 -0.4507 0.2165 21215TIP3 H120219 1.886 1.317 9.283 -1.0174 -0.3028 0.8452 21215TIP3 H220220 1.886 1.333 9.133 1.2162 -0.9711 0.7399 21216TIP3 OH220221 0.428 2.865 9.024 0.6376 -0.4028 -0.4610 21216TIP3 H120222 0.361 2.801 9.001 0.8817 0.2426 -3.3361 21216TIP3 H220223 0.417 2.878 9.119 -1.0890 -2.7190 -0.2430 21217TIP3 OH220224 0.378 4.084 12.291 0.1762 -0.0509 -0.1292 21217TIP3 H120225 0.451 4.143 12.312 0.5982 -0.4433 -0.4685 21217TIP3 H220226 0.414 3.996 12.304 -0.4730 -0.2386 0.4546 21218TIP3 OH220227 8.609 4.372 9.241 -0.1356 1.0171 0.2468 21218TIP3 H120228 8.590 4.278 9.234 -1.3859 1.1148 1.9265 21218TIP3 H220229 8.564 4.410 9.166 0.8342 0.2644 -0.7757 21219TIP3 OH220230 3.906 1.407 9.015 0.3321 -0.2973 0.0818 21219TIP3 H120231 3.907 1.421 8.921 -1.3346 -0.5802 -0.0031 21219TIP3 H220232 3.955 1.482 9.051 -0.3193 0.6439 -0.9283 21220TIP3 OH220233 1.301 11.632 2.257 -0.4829 0.3702 -0.4081 21220TIP3 H120234 1.223 11.578 2.244 0.5107 -0.8119 -1.9873 21220TIP3 H220235 1.269 11.712 2.298 -2.5424 0.0051 -1.1635 21221TIP3 OH220236 1.368 5.505 12.622 0.1624 0.3101 0.1252 21221TIP3 H120237 1.371 5.440 12.693 -0.2500 0.5791 0.3907 21221TIP3 H220238 1.448 5.488 12.571 1.0929 0.9053 1.3478 21222TIP3 OH220239 1.252 8.586 0.967 -0.1692 -0.4845 -0.2832 21222TIP3 H120240 1.164 8.550 0.952 0.2922 -1.1223 -1.5953 21222TIP3 H220241 1.295 8.520 1.022 -0.7447 0.2082 1.0418 21223TIP3 OH220242 4.560 4.941 12.600 -0.5058 0.3481 0.5081 21223TIP3 H120243 4.561 4.946 12.505 -0.9759 -0.2403 0.4624 21223TIP3 H220244 4.588 5.028 12.629 -0.5972 0.6111 -0.1652 21224TIP3 OH220245 8.590 11.881 0.841 -0.4743 -0.1778 0.0985 21224TIP3 H120246 8.576 11.917 0.754 -0.9307 -0.5848 0.0019 21224TIP3 H220247 8.599 11.787 0.826 0.8975 -0.1034 0.3208 21225TIP3 OH220248 0.709 3.106 1.144 0.5735 -0.0333 0.2177 21225TIP3 H120249 0.650 3.111 1.219 0.4130 1.0836 0.0263 21225TIP3 H220250 0.764 3.030 1.162 -0.9445 -1.1316 0.3744 21226TIP3 OH220251 1.224 9.923 8.981 -0.2969 -0.0754 -0.4256 21226TIP3 H120252 1.297 9.969 9.022 -1.0452 2.0337 -1.3116 21226TIP3 H220253 1.257 9.897 8.895 -0.0456 -0.7291 -0.1362 21227TIP3 OH220254 11.410 2.379 1.056 -0.6940 1.0612 0.3056 21227TIP3 H120255 11.458 2.459 1.078 -1.3458 1.5508 -0.0236 21227TIP3 H220256 11.409 2.328 1.137 1.9436 0.1968 -0.1082 21228TIP3 OH220257 3.333 8.866 10.507 -0.2515 0.1867 0.0314 21228TIP3 H120258 3.345 8.897 10.418 -0.1469 0.6765 0.2118 21228TIP3 H220259 3.276 8.931 10.548 0.0645 0.2051 0.4466 21229TIP3 OH220260 3.891 9.650 3.533 0.9026 0.4189 1.0686 21229TIP3 H120261 3.871 9.740 3.509 0.7820 -0.0969 -0.9808 21229TIP3 H220262 3.904 9.652 3.628 1.9342 2.7605 0.9302 21230TIP3 OH220263 2.359 3.394 7.883 0.1777 -0.2236 0.1487 21230TIP3 H120264 2.375 3.475 7.836 -0.8616 -0.2301 -0.2546 21230TIP3 H220265 2.427 3.334 7.852 -1.3835 -0.7117 -2.5817 21231TIP3 OH220266 4.761 11.211 12.972 0.3921 -0.6589 -0.0692 21231TIP3 H120267 4.727 11.123 12.958 -0.3500 -0.3240 -0.4130 21231TIP3 H220268 4.693 11.269 12.937 -0.3606 0.1673 2.5492 21232TIP3 OH220269 6.742 3.834 4.256 0.1579 -0.3473 -0.7897 21232TIP3 H120270 6.805 3.828 4.328 0.3849 0.0186 -0.9519 21232TIP3 H220271 6.791 3.804 4.179 0.3847 0.6708 -1.0567 21233TIP3 OH220272 1.298 7.495 2.673 0.3271 -0.0453 -0.6312 21233TIP3 H120273 1.387 7.526 2.687 0.6722 -0.5258 -1.6685 21233TIP3 H220274 1.243 7.558 2.720 1.2846 -0.6900 1.4985 21234TIP3 OH220275 10.159 6.502 3.960 -0.3340 -0.2690 -0.0165 21234TIP3 H120276 10.154 6.406 3.950 1.8860 -0.3362 -1.0489 21234TIP3 H220277 10.247 6.518 3.993 -0.8063 1.4236 0.4861 21235TIP3 OH220278 9.539 3.367 3.646 0.1796 0.3113 -0.0235 21235TIP3 H120279 9.603 3.436 3.628 1.3805 -0.5276 0.8653 21235TIP3 H220280 9.526 3.370 3.741 -1.4619 0.7465 -0.2375 21236TIP3 OH220281 1.241 4.587 11.394 -0.1703 -0.0222 -0.1268 21236TIP3 H120282 1.295 4.525 11.345 0.4579 0.7809 -0.4635 21236TIP3 H220283 1.285 4.671 11.384 -1.9524 0.8652 -1.2273 21237TIP3 OH220284 8.400 10.383 12.023 0.1274 -0.1572 -0.0709 21237TIP3 H120285 8.388 10.292 11.998 -0.7243 -0.1262 0.1968 21237TIP3 H220286 8.311 10.419 12.026 0.4870 0.8011 -0.6144 21238TIP3 OH220287 4.848 5.275 0.692 -0.4738 0.6319 -0.3169 21238TIP3 H120288 4.834 5.211 0.622 1.2985 0.9404 -0.9971 21238TIP3 H220289 4.772 5.333 0.687 -0.5460 0.4501 -1.7708 21239TIP3 OH220290 3.447 2.126 11.253 0.3539 0.0713 -0.2028 21239TIP3 H120291 3.355 2.104 11.269 -0.0439 1.8177 0.1850 21239TIP3 H220292 3.451 2.221 11.266 2.4379 -0.1085 0.8227 21240TIP3 OH220293 0.316 6.462 3.467 0.2576 -0.0965 0.0178 21240TIP3 H120294 0.263 6.466 3.388 0.2062 0.1127 0.0634 21240TIP3 H220295 0.289 6.538 3.519 0.3408 -0.1918 0.2048 21241TIP3 OH220296 5.528 3.201 2.292 0.3394 -0.6239 0.2881 21241TIP3 H120297 5.539 3.292 2.264 2.6827 -0.9087 0.0953 21241TIP3 H220298 5.612 3.177 2.330 -1.1570 -1.8216 3.1020 21242TIP3 OH220299 0.466 7.438 2.758 -0.5303 -0.3096 -0.0999 21242TIP3 H120300 0.426 7.520 2.786 -0.8018 -0.1529 -0.8932 21242TIP3 H220301 0.516 7.407 2.833 1.0548 1.4905 -0.3389 21243TIP3 OH220302 0.464 5.603 2.768 0.1991 -0.3968 -0.5441 21243TIP3 H120303 0.393 5.648 2.723 -0.2377 -0.0010 0.5160 21243TIP3 H220304 0.507 5.552 2.699 -0.3706 0.2802 -1.4238 21244TIP3 OH220305 0.407 5.116 3.596 -0.0644 -0.5426 -0.7940 21244TIP3 H120306 0.408 5.190 3.535 -0.0708 -0.0827 -0.2573 21244TIP3 H220307 0.428 5.156 3.681 2.2859 -1.5061 -0.8493 21245TIP3 OH220308 3.333 8.419 10.836 0.4226 -0.0009 -0.5427 21245TIP3 H120309 3.298 8.416 10.747 2.2971 1.3632 -1.3848 21245TIP3 H220310 3.387 8.498 10.838 0.8656 -0.2969 1.6518 21246TIP3 OH220311 7.603 0.455 2.710 0.1402 0.4116 0.7858 21246TIP3 H120312 7.682 0.460 2.656 -0.1458 -0.0942 0.3023 21246TIP3 H220313 7.617 0.379 2.766 0.2723 0.7057 1.1499 21247TIP3 OH220314 9.171 0.055 0.710 -0.0456 -0.2223 0.5155 21247TIP3 H120315 9.258 0.085 0.684 0.1028 -2.0453 -1.2831 21247TIP3 H220316 9.117 0.134 0.708 1.3723 0.7919 0.8910 21248TIP3 OH220317 4.463 7.313 9.871 0.2790 0.1036 -0.1734 21248TIP3 H120318 4.544 7.303 9.821 0.2154 1.7657 -0.6891 21248TIP3 H220319 4.438 7.405 9.858 -1.3673 -0.2095 0.4713 21249TIP3 OH220320 10.457 5.873 3.316 0.1079 0.5050 -0.5698 21249TIP3 H120321 10.468 5.787 3.276 -1.7703 0.5084 -1.1888 21249TIP3 H220322 10.475 5.935 3.245 -0.1130 0.5771 -0.5654 21250TIP3 OH220323 6.200 4.329 1.537 -0.0073 0.1982 0.1036 21250TIP3 H120324 6.182 4.307 1.629 -1.3768 -2.1014 -0.6236 21250TIP3 H220325 6.184 4.247 1.490 2.9649 0.6621 -1.9444 21251TIP3 OH220326 10.760 1.818 10.324 -0.2732 0.0646 0.0312 21251TIP3 H120327 10.774 1.838 10.231 -2.6464 1.2264 -0.1493 21251TIP3 H220328 10.669 1.788 10.329 0.2268 -1.3290 1.8103 21252TIP3 OH220329 1.872 7.434 9.581 -0.0121 -0.0087 -0.9559 21252TIP3 H120330 1.908 7.409 9.496 0.4659 -0.2513 -0.6898 21252TIP3 H220331 1.790 7.386 9.587 1.3570 -2.4604 -0.0068 21253TIP3 OH220332 2.173 1.206 2.074 0.1367 -0.8159 -0.6537 21253TIP3 H120333 2.096 1.193 2.019 1.4391 -0.3405 -2.6951 21253TIP3 H220334 2.156 1.152 2.151 -2.6406 0.0167 -0.5549 21254TIP3 OH220335 1.658 5.552 3.692 0.1558 0.3619 0.0307 21254TIP3 H120336 1.605 5.508 3.626 -0.7241 1.7647 -0.2420 21254TIP3 H220337 1.594 5.592 3.751 0.9083 -1.2643 2.0787 21255TIP3 OH220338 4.586 8.637 2.805 0.4278 0.3351 0.6460 21255TIP3 H120339 4.660 8.685 2.843 2.1303 -1.8126 0.3088 21255TIP3 H220340 4.561 8.575 2.873 1.1236 -1.1126 -0.3591 21256TIP3 OH220341 3.969 6.410 12.596 1.0335 0.4551 -1.2038 21256TIP3 H120342 4.049 6.460 12.615 0.0868 1.1362 1.5092 21256TIP3 H220343 3.978 6.330 12.649 0.2571 0.2001 -1.4497 21257TIP3 OH220344 9.005 7.220 0.736 -0.1370 -0.3528 -0.0029 21257TIP3 H120345 8.956 7.241 0.657 0.1208 1.7702 0.3313 21257TIP3 H220346 8.950 7.252 0.807 0.6300 -0.1918 0.5278 21258TIP3 OH220347 9.501 11.159 -0.033 -0.3144 0.2258 -0.1245 21258TIP3 H120348 9.474 11.241 0.009 -1.7409 -0.8932 1.3098 21258TIP3 H220349 9.553 11.114 0.034 -0.6580 -0.5956 -0.3891 21259TIP3 OH220350 7.359 11.790 1.132 -0.0289 -0.4061 0.1420 21259TIP3 H120351 7.313 11.872 1.150 -3.8320 -2.5568 1.4974 21259TIP3 H220352 7.416 11.777 1.208 0.5400 0.8798 -0.0404 21260TIP3 OH220353 11.707 2.523 3.261 0.2647 0.0865 -0.3499 21260TIP3 H120354 11.755 2.518 3.178 0.5303 0.9619 -0.2590 21260TIP3 H220355 11.769 2.561 3.323 -0.7978 2.2062 -0.4741 21261TIP3 OH220356 9.317 11.265 2.196 0.2231 0.5780 0.4126 21261TIP3 H120357 9.368 11.197 2.240 -0.2643 -0.8689 -1.1581 21261TIP3 H220358 9.234 11.223 2.174 -1.2053 2.5050 1.7624 21262TIP3 OH220359 7.590 2.525 9.818 0.0382 -0.6927 0.2597 21262TIP3 H120360 7.509 2.500 9.773 -0.4403 -2.2219 1.8799 21262TIP3 H220361 7.638 2.443 9.828 0.7890 -0.1544 1.2281 21263TIP3 OH220362 8.150 9.211 4.730 -0.2502 -0.3806 0.5302 21263TIP3 H120363 8.057 9.193 4.744 -0.1886 -0.7021 0.5409 21263TIP3 H220364 8.188 9.212 4.818 -0.4045 0.7024 0.6008 21264TIP3 OH220365 7.129 6.703 2.742 0.6562 -0.1774 0.0739 21264TIP3 H120366 7.088 6.785 2.713 0.7696 -0.2347 -0.2452 21264TIP3 H220367 7.091 6.636 2.686 0.3468 -0.3849 0.5297 21265TIP3 OH220368 0.199 4.565 1.711 -0.0198 0.1040 -0.3708 21265TIP3 H120369 0.150 4.490 1.676 -0.3045 -1.6302 3.2536 21265TIP3 H220370 0.287 4.530 1.726 0.0936 0.7453 0.5248 21266TIP3 OH220371 6.959 2.217 2.205 0.4713 0.0480 -0.0464 21266TIP3 H120372 6.918 2.297 2.235 0.6281 0.2766 -0.4314 21266TIP3 H220373 7.041 2.212 2.255 0.1467 -0.2256 0.4652 21267TIP3 OH220374 9.218 9.503 12.665 0.1785 0.7462 0.4819 21267TIP3 H120375 9.283 9.572 12.654 0.8405 0.0960 0.2257 21267TIP3 H220376 9.169 9.503 12.583 0.7740 0.3227 0.1120 21268TIP3 OH220377 3.390 1.623 11.103 -0.4130 0.3405 -0.1319 21268TIP3 H120378 3.356 1.586 11.022 0.6144 -0.4963 -0.1997 21268TIP3 H220379 3.321 1.609 11.168 -0.2105 -1.3387 -0.2574 21269TIP3 OH220380 5.616 1.568 3.143 0.9128 -0.2642 0.0146 21269TIP3 H120381 5.610 1.525 3.228 0.5433 -0.0661 0.0937 21269TIP3 H220382 5.703 1.607 3.142 0.8899 -0.2003 0.3372 21270TIP3 OH220383 3.137 9.948 12.046 0.6072 0.6387 -0.0786 21270TIP3 H120384 3.204 9.985 11.987 1.6494 -0.9231 0.0812 21270TIP3 H220385 3.061 9.935 11.990 1.9116 -1.8248 -1.4214 21271TIP3 OH220386 7.704 3.907 9.713 0.2784 -0.3962 0.0952 21271TIP3 H120387 7.705 3.841 9.783 2.2771 -0.0010 0.4993 21271TIP3 H220388 7.685 3.856 9.634 2.9053 -1.7594 0.2127 21272TIP3 OH220389 3.889 1.029 2.422 0.5271 -0.1792 0.9275 21272TIP3 H120390 3.890 1.035 2.326 -1.7317 -1.8620 0.7000 21272TIP3 H220391 3.971 0.984 2.444 -0.0131 -2.0228 -0.5135 21273TIP3 OH220392 7.701 7.906 9.818 0.4675 -0.4912 0.2838 21273TIP3 H120393 7.629 7.965 9.839 -0.2529 -0.9201 -0.8920 21273TIP3 H220394 7.776 7.942 9.864 -0.6079 -0.3690 2.0301 21274TIP3 OH220395 6.001 1.109 10.224 -0.1986 0.1048 0.0196 21274TIP3 H120396 5.964 1.107 10.312 -1.5438 -1.5492 -0.5195 21274TIP3 H220397 5.942 1.167 10.175 -1.6370 -1.7759 -0.6037 21275TIP3 OH220398 0.276 1.836 11.332 0.3102 0.6084 -0.5379 21275TIP3 H120399 0.330 1.786 11.392 0.6853 -0.9188 -2.0548 21275TIP3 H220400 0.337 1.895 11.288 0.7297 -0.7502 -1.8766 21276TIP3 OH220401 9.404 11.504 10.393 0.3281 0.1188 0.4952 21276TIP3 H120402 9.374 11.594 10.382 1.5331 0.5739 0.8101 21276TIP3 H220403 9.324 11.454 10.407 -0.2420 1.5014 2.6807 21277TIP3 OH220404 1.250 4.839 8.185 0.2303 0.0253 -0.1565 21277TIP3 H120405 1.172 4.788 8.165 -1.0583 1.9713 -0.3663 21277TIP3 H220406 1.295 4.788 8.252 -0.1327 -2.1200 -1.4316 21278TIP3 OH220407 5.453 4.691 1.762 -0.6868 0.1284 -0.6640 21278TIP3 H120408 5.547 4.673 1.758 -0.8138 -0.9104 0.4226 21278TIP3 H220409 5.424 4.649 1.843 -1.7962 1.8355 -0.1209 21279TIP3 OH220410 9.451 1.692 3.430 -0.2673 0.5671 0.0255 21279TIP3 H120411 9.362 1.686 3.465 0.0357 0.0608 0.7256 21279TIP3 H220412 9.506 1.709 3.506 0.4832 -1.2313 -0.0737 21280TIP3 OH220413 0.292 1.950 11.863 -0.0781 -0.0199 0.5342 21280TIP3 H120414 0.229 1.893 11.819 1.1356 -1.8969 1.1119 21280TIP3 H220415 0.278 1.933 11.957 1.0748 -0.2303 0.6737 21281TIP3 OH220416 0.693 0.805 11.333 0.4117 0.1940 0.0413 21281TIP3 H120417 0.665 0.723 11.374 0.3971 0.2868 0.2197 21281TIP3 H220418 0.635 0.815 11.257 -0.2176 0.5143 0.5536 21282TIP3 OH220419 3.375 2.915 8.533 0.9289 -0.6802 -0.4665 21282TIP3 H120420 3.344 2.935 8.445 1.3555 -0.0280 -0.4720 21282TIP3 H220421 3.358 2.994 8.584 -0.3438 -1.4424 0.3271 21283TIP3 OH220422 0.684 9.458 3.339 0.0574 0.1579 0.4488 21283TIP3 H120423 0.747 9.437 3.270 -0.6105 1.2151 -0.5280 21283TIP3 H220424 0.601 9.420 3.309 -0.1215 0.1721 0.9179 21284TIP3 OH220425 0.028 5.395 12.602 -0.2343 -0.5128 0.6327 21284TIP3 H120426 -0.013 5.476 12.633 0.4941 -0.4563 1.4957 21284TIP3 H220427 0.058 5.352 12.682 0.7031 -0.9171 0.0700 21285TIP3 OH220428 2.035 4.565 3.517 0.6225 0.2740 -0.4324 21285TIP3 H120429 1.942 4.545 3.525 0.5409 0.9168 0.4632 21285TIP3 H220430 2.037 4.660 3.502 1.1444 0.3629 0.1579 21286TIP3 OH220431 8.320 2.805 8.578 0.1419 0.4570 0.0423 21286TIP3 H120432 8.374 2.794 8.656 0.6862 0.4327 -0.3297 21286TIP3 H220433 8.235 2.833 8.611 -0.1636 -1.2191 0.7505 21287TIP3 OH220434 8.323 10.746 12.814 -0.4533 0.3533 0.0647 21287TIP3 H120435 8.260 10.750 12.886 -1.0310 0.5645 -0.4384 21287TIP3 H220436 8.351 10.837 12.802 0.8324 0.1072 1.0364 21288TIP3 OH220437 7.195 4.560 9.071 -0.3560 -0.1637 0.4662 21288TIP3 H120438 7.119 4.510 9.041 -0.3057 -0.0643 0.1640 21288TIP3 H220439 7.161 4.646 9.094 -0.0920 0.4794 -1.3579 21289TIP3 OH220440 4.814 2.158 2.123 -0.0987 -0.4567 0.0837 21289TIP3 H120441 4.839 2.249 2.107 -0.6745 -0.3975 -0.5050 21289TIP3 H220442 4.845 2.111 2.046 -0.9913 -0.5280 -0.2476 21290TIP3 OH220443 9.335 9.792 1.512 0.0377 0.5145 0.1337 21290TIP3 H120444 9.351 9.799 1.418 -1.0918 1.4234 -0.0053 21290TIP3 H220445 9.316 9.699 1.526 -1.3275 0.6333 -0.8061 21291TIP3 OH220446 0.268 4.853 4.350 -0.4589 0.2916 -0.2770 21291TIP3 H120447 0.188 4.812 4.315 0.1053 -1.9172 0.8545 21291TIP3 H220448 0.235 4.925 4.404 -1.8828 -1.6791 1.6452 21292TIP3 OH220449 4.897 2.205 8.328 -0.0406 0.4460 -0.5577 21292TIP3 H120450 4.877 2.123 8.282 2.8885 -0.1268 -0.9879 21292TIP3 H220451 4.927 2.265 8.259 -0.2455 1.2203 0.0127 21293TIP3 OH220452 7.315 0.170 11.102 0.2624 0.1041 -0.0221 21293TIP3 H120453 7.261 0.126 11.167 0.8135 0.8070 0.9418 21293TIP3 H220454 7.262 0.170 11.022 -1.2744 0.9748 0.9538 21294TIP3 OH220455 0.886 10.275 0.295 -0.2284 0.5718 -0.1372 21294TIP3 H120456 0.844 10.306 0.214 0.4916 -1.3582 -1.3185 21294TIP3 H220457 0.963 10.332 0.305 -0.2716 0.7755 -0.8650 21295TIP3 OH220458 7.601 6.220 11.332 0.3218 -0.4194 -0.3570 21295TIP3 H120459 7.578 6.166 11.407 3.6635 0.2477 1.3520 21295TIP3 H220460 7.684 6.183 11.300 1.1138 1.7977 -1.0638 21296TIP3 OH220461 8.519 6.048 0.838 -0.0679 0.0226 -0.6090 21296TIP3 H120462 8.441 6.058 0.893 -0.2472 0.4112 -0.9265 21296TIP3 H220463 8.518 5.955 0.813 -0.9514 0.2195 -1.3602 21297TIP3 OH220464 7.013 7.521 8.756 0.1496 0.0457 -0.5615 21297TIP3 H120465 6.954 7.504 8.682 0.0653 0.6789 -0.6522 21297TIP3 H220466 7.009 7.442 8.809 -1.3956 0.3684 -0.1457 21298TIP3 OH220467 0.553 3.088 4.839 -0.7350 -0.0940 -0.6940 21298TIP3 H120468 0.627 3.053 4.791 0.3730 -1.7407 1.9893 21298TIP3 H220469 0.555 3.182 4.822 1.4261 -0.2197 -1.4095 21299TIP3 OH220470 11.419 4.551 12.878 0.1763 0.7159 0.2912 21299TIP3 H120471 11.330 4.566 12.845 0.4273 2.7234 0.3744 21299TIP3 H220472 11.429 4.613 12.950 2.0743 1.4917 -0.5622 21300TIP3 OH220473 10.864 0.518 9.011 0.2127 -0.4063 0.0781 21300TIP3 H120474 10.872 0.500 8.917 0.9363 -0.0636 0.0690 21300TIP3 H220475 10.828 0.607 9.015 -2.1599 -1.2888 0.1295 21301TIP3 OH220476 7.246 9.248 3.594 0.0632 -0.4410 0.3550 21301TIP3 H120477 7.236 9.233 3.500 -1.1963 -1.1295 0.5812 21301TIP3 H220478 7.277 9.338 3.601 1.7672 -0.8871 -0.7753 21302TIP3 OH220479 7.005 7.742 2.003 -0.4180 -0.3997 0.1041 21302TIP3 H120480 6.924 7.694 2.021 0.1021 -0.8434 1.3711 21302TIP3 H220481 7.025 7.786 2.085 -0.7670 1.8821 -0.9614 21303TIP3 OH220482 9.652 3.832 10.168 -0.3075 0.3508 -0.4541 21303TIP3 H120483 9.562 3.799 10.169 -0.3529 0.4113 -1.4781 21303TIP3 H220484 9.672 3.851 10.260 -0.3426 -2.3445 0.2131 21304TIP3 OH220485 6.147 4.466 11.765 0.3931 0.2032 0.1126 21304TIP3 H120486 6.113 4.555 11.768 -1.2014 -0.3242 -0.8998 21304TIP3 H220487 6.079 4.413 11.807 -0.3116 -0.9314 -2.2694 21305TIP3 OH220488 1.183 6.340 8.717 -0.5432 -0.2563 0.1070 21305TIP3 H120489 1.163 6.249 8.693 -0.0799 -1.0935 2.6367 21305TIP3 H220490 1.274 6.352 8.692 -0.6928 -0.3770 -0.5162 21306TIP3 OH220491 6.487 11.683 3.322 -0.2583 -0.3489 0.3412 21306TIP3 H120492 6.403 11.696 3.367 -1.6964 0.2161 -2.2645 21306TIP3 H220493 6.467 11.700 3.230 2.5175 -1.2796 -0.5262 21307TIP3 OH220494 11.581 9.482 10.484 0.3920 0.7448 -0.1473 21307TIP3 H120495 11.567 9.389 10.505 3.1701 -0.6473 -3.4977 21307TIP3 H220496 11.498 9.510 10.445 -0.3047 -0.4684 0.3951 21308TIP3 OH220497 5.727 5.910 1.519 0.6265 0.0345 0.0633 21308TIP3 H120498 5.702 6.001 1.531 0.3892 -0.2124 1.7876 21308TIP3 H220499 5.760 5.905 1.430 -1.2452 1.3623 -0.7654 21309TIP3 OH220500 0.232 11.392 9.155 -0.0807 -0.5605 0.0802 21309TIP3 H120501 0.139 11.370 9.150 -0.5030 1.1365 -0.1231 21309TIP3 H220502 0.271 11.320 9.204 -1.9272 -0.1876 2.2985 21310TIP3 OH220503 10.182 4.868 8.939 0.0608 -0.1749 0.3095 21310TIP3 H120504 10.271 4.845 8.913 0.8793 4.8073 -2.6552 21310TIP3 H220505 10.193 4.922 9.017 -0.2019 0.8377 -0.3272 21311TIP3 OH220506 1.785 11.486 1.207 0.5467 0.1852 -0.2895 21311TIP3 H120507 1.768 11.428 1.282 0.8385 0.4524 -0.0132 21311TIP3 H220508 1.823 11.565 1.246 -1.4888 1.3114 -0.4572 21312TIP3 OH220509 5.877 7.666 2.964 -0.4348 0.3635 0.4524 21312TIP3 H120510 5.794 7.704 2.992 -0.2144 1.8923 -0.8348 21312TIP3 H220511 5.924 7.738 2.924 0.1206 -1.1724 -1.9065 21313TIP3 OH220512 0.787 7.329 3.256 -0.3794 -0.0732 -0.0852 21313TIP3 H120513 0.842 7.317 3.178 -1.9269 -1.7420 -1.0023 21313TIP3 H220514 0.777 7.241 3.291 -2.4429 0.1591 0.0246 21314TIP3 OH220515 0.887 0.562 10.731 0.2594 -0.1274 0.6290 21314TIP3 H120516 0.819 0.591 10.670 1.6270 -0.2320 -1.0033 21314TIP3 H220517 0.893 0.468 10.718 1.8041 0.0875 -0.4442 21315TIP3 OH220518 3.155 7.582 3.850 0.1256 0.6110 0.0288 21315TIP3 H120519 3.094 7.639 3.897 -1.3042 0.1503 -1.1936 21315TIP3 H220520 3.202 7.641 3.791 -1.6720 0.5339 -1.5640 21316TIP3 OH220521 1.431 10.904 0.595 0.2915 1.2136 -0.0274 21316TIP3 H120522 1.464 10.842 0.531 -1.4018 0.7045 -0.4741 21316TIP3 H220523 1.402 10.849 0.669 0.8572 1.6680 0.5448 21317TIP3 OH220524 10.926 5.406 9.652 0.0883 -0.0117 0.0706 21317TIP3 H120525 10.996 5.342 9.634 -0.3172 -0.4192 -0.0867 21317TIP3 H220526 10.930 5.467 9.579 -1.4205 -1.5470 -1.3699 21318TIP3 OH220527 2.183 3.282 9.704 -0.0288 0.0602 0.0608 21318TIP3 H120528 2.249 3.241 9.648 -0.8895 -1.2811 -0.0300 21318TIP3 H220529 2.227 3.293 9.788 0.6991 0.3879 -0.3508 21319TIP3 OH220530 2.342 6.481 0.265 -0.0142 0.3862 0.1144 21319TIP3 H120531 2.301 6.418 0.325 0.4481 0.5597 0.6217 21319TIP3 H220532 2.436 6.464 0.274 0.0403 -0.6464 -1.7191 21320TIP3 OH220533 6.047 2.766 12.573 0.4520 -0.1999 0.1314 21320TIP3 H120534 6.061 2.754 12.667 1.8666 -0.1225 -0.0467 21320TIP3 H220535 5.954 2.788 12.565 0.6552 1.3937 1.6635 21321TIP3 OH220536 10.877 6.617 10.705 0.2651 -0.1810 0.6628 21321TIP3 H120537 10.955 6.564 10.687 -0.5055 -1.1434 0.0229 21321TIP3 H220538 10.843 6.640 10.618 0.2718 0.9182 0.9338 21322TIP3 OH220539 3.929 10.286 12.657 -0.0999 -0.2306 -0.9454 21322TIP3 H120540 3.851 10.239 12.686 -1.3023 1.6425 -0.9704 21322TIP3 H220541 3.959 10.333 12.735 0.0969 0.2494 -1.3052 21323TIP3 OH220542 1.724 6.436 0.117 -0.0199 -0.5566 0.3331 21323TIP3 H120543 1.819 6.426 0.114 0.0574 0.0028 0.7876 21323TIP3 H220544 1.705 6.503 0.051 0.1882 1.2517 2.0469 21324TIP3 OH220545 8.865 1.897 10.512 -0.7395 0.3235 0.3922 21324TIP3 H120546 8.890 1.940 10.594 -0.3489 0.1264 0.3801 21324TIP3 H220547 8.800 1.832 10.538 -0.3405 0.0022 0.6043 21325TIP3 OH220548 5.226 0.460 12.431 0.5518 -0.3013 -0.3558 21325TIP3 H120549 5.186 0.444 12.516 0.6906 1.0836 0.0041 21325TIP3 H220550 5.252 0.374 12.399 -1.4885 -1.0918 0.0010 21326TIP3 OH220551 8.744 7.433 9.678 0.1858 0.2159 0.4488 21326TIP3 H120552 8.821 7.394 9.719 -0.0575 1.1926 1.8913 21326TIP3 H220553 8.775 7.514 9.638 -0.2628 1.2223 2.0510 21327TIP3 OH220554 5.100 6.602 0.214 0.0375 0.2678 -0.6903 21327TIP3 H120555 5.044 6.551 0.273 1.6905 -0.9047 -0.0492 21327TIP3 H220556 5.039 6.655 0.163 -1.5177 0.9055 1.6500 21328TIP3 OH220557 7.343 8.778 4.106 0.7481 -0.2564 0.5140 21328TIP3 H120558 7.418 8.742 4.152 -0.8472 -1.1067 2.6425 21328TIP3 H220559 7.373 8.861 4.071 3.0646 -1.2446 -0.0421 21329TIP3 OH220560 2.737 7.382 3.253 0.5795 0.5774 0.3954 21329TIP3 H120561 2.749 7.345 3.340 -0.8088 0.5822 0.6208 21329TIP3 H220562 2.691 7.314 3.204 2.9734 -0.1722 -0.9443 21330TIP3 OH220563 8.747 4.266 11.443 0.1914 0.4453 0.3980 21330TIP3 H120564 8.679 4.234 11.503 0.5227 -1.9229 -0.4058 21330TIP3 H220565 8.817 4.201 11.449 1.6284 1.8768 -0.1647 21331TIP3 OH220566 2.429 3.676 12.390 0.1537 -0.2179 -0.4226 21331TIP3 H120567 2.484 3.699 12.315 -0.7585 -0.4585 -1.1802 21331TIP3 H220568 2.348 3.724 12.377 -1.0322 -2.2546 -1.0099 21332TIP3 OH220569 1.803 11.383 9.927 -0.2828 -0.3138 0.8018 21332TIP3 H120570 1.873 11.347 9.874 2.5162 0.8370 3.4006 21332TIP3 H220571 1.831 11.367 10.018 -2.1485 2.4123 1.9899 21333TIP3 OH220572 5.752 3.240 9.508 0.2405 -0.4821 0.2726 21333TIP3 H120573 5.691 3.287 9.565 -0.2794 0.9460 -1.3529 21333TIP3 H220574 5.830 3.296 9.505 0.5043 -0.8587 0.0977 21334TIP3 OH220575 7.657 7.135 2.568 -0.2664 0.2934 -0.0982 21334TIP3 H120576 7.670 7.170 2.656 -1.7798 1.0098 -0.1411 21334TIP3 H220577 7.608 7.054 2.582 -0.1295 0.1818 -0.2626 21335TIP3 OH220578 5.133 4.066 0.429 0.1090 0.4476 0.2535 21335TIP3 H120579 5.221 4.050 0.462 -0.5575 -1.6637 1.1465 21335TIP3 H220580 5.075 4.047 0.503 -1.1426 1.2179 -0.4839 21336TIP3 OH220581 6.446 11.491 1.360 0.0174 -0.7738 0.2975 21336TIP3 H120582 6.465 11.397 1.360 0.7671 -0.6706 2.4923 21336TIP3 H220583 6.528 11.533 1.336 -0.0404 -0.6551 0.3058 21337TIP3 OH220584 9.143 11.892 10.985 0.3939 -0.0745 0.4601 21337TIP3 H120585 9.153 11.797 10.987 0.9454 -0.0154 2.4930 21337TIP3 H220586 9.055 11.907 11.019 0.4041 0.1396 0.3907 21338TIP3 OH220587 9.431 9.227 2.266 -0.3245 -0.2751 -0.6427 21338TIP3 H120588 9.410 9.143 2.226 1.5125 -0.8019 -0.6225 21338TIP3 H220589 9.373 9.290 2.223 1.6926 -0.7523 -4.5078 21339TIP3 OH220590 0.160 8.327 11.129 -0.6249 0.0390 -0.3677 21339TIP3 H120591 0.104 8.251 11.115 -0.9495 0.4842 -1.7099 21339TIP3 H220592 0.162 8.371 11.043 0.5453 0.8650 0.0502 21340TIP3 OH220593 9.520 7.084 2.223 0.4414 0.0026 0.1631 21340TIP3 H120594 9.557 7.169 2.245 0.8643 -0.0023 -0.4875 21340TIP3 H220595 9.442 7.104 2.171 -1.3719 0.0492 2.7161 21341TIP3 OH220596 6.295 4.980 0.071 0.1476 -0.0063 0.5840 21341TIP3 H120597 6.307 4.887 0.092 -1.0856 -0.5373 -0.9053 21341TIP3 H220598 6.214 5.004 0.115 0.3016 0.2899 0.7078 21342TIP3 OH220599 6.914 8.660 2.923 0.5071 0.3393 0.5996 21342TIP3 H120600 6.839 8.691 2.973 -0.8574 -1.0068 -0.4827 21342TIP3 H220601 6.921 8.567 2.947 0.5949 -0.0158 -0.7278 21343TIP3 OH220602 8.582 0.374 4.151 -0.3831 -0.2608 -0.0474 21343TIP3 H120603 8.620 0.351 4.066 1.3142 -1.0789 0.8773 21343TIP3 H220604 8.488 0.364 4.139 -0.1543 -0.7126 -1.7283 21344TIP3 OH220605 2.573 8.126 0.858 -0.0165 0.2887 0.0076 21344TIP3 H120606 2.534 8.196 0.805 1.6069 -0.0736 -1.7987 21344TIP3 H220607 2.507 8.057 0.861 0.2086 -0.1379 -2.5913 21345TIP3 OH220608 1.072 8.234 3.787 -0.1277 0.0149 -0.3439 21345TIP3 H120609 1.018 8.290 3.732 -1.6896 -0.5648 0.5454 21345TIP3 H220610 1.030 8.149 3.785 1.4813 -0.8220 -0.6204 21346TIP3 OH220611 9.584 1.304 9.608 0.2577 0.3984 0.0280 21346TIP3 H120612 9.666 1.283 9.563 1.4633 1.6853 1.4962 21346TIP3 H220613 9.551 1.382 9.564 -0.2591 -0.1723 -0.6219 21347TIP3 OH220614 5.632 5.678 12.240 0.4041 -0.0933 -0.0102 21347TIP3 H120615 5.628 5.675 12.144 -1.7918 -2.4880 0.0410 21347TIP3 H220616 5.563 5.739 12.265 0.5896 0.0934 0.0430 21348TIP3 OH220617 10.706 4.863 0.592 -0.1127 -0.3078 -0.1387 21348TIP3 H120618 10.755 4.910 0.524 0.1965 -1.8622 -1.0234 21348TIP3 H220619 10.766 4.860 0.666 -0.0692 0.5177 -0.1248 21349TIP3 OH220620 2.551 2.379 12.936 0.1341 -0.3048 -0.4067 21349TIP3 H120621 2.644 2.394 12.955 -0.0670 1.0682 -0.3876 21349TIP3 H220622 2.550 2.302 12.880 1.2278 -0.7704 0.1860 21350TIP3 OH220623 10.791 10.193 10.867 0.4344 -0.4756 -0.4673 21350TIP3 H120624 10.847 10.176 10.791 -0.2348 0.4274 -1.1853 21350TIP3 H220625 10.713 10.140 10.851 0.0019 0.2364 -0.7692 21351TIP3 OH220626 3.097 0.205 8.768 0.1425 0.5542 0.0036 21351TIP3 H120627 3.037 0.182 8.696 -1.1524 1.0468 0.8884 21351TIP3 H220628 3.183 0.182 8.735 -0.7032 -2.2370 -0.5303 21352TIP3 OH220629 7.931 6.417 11.245 0.1805 -0.1580 -0.0571 21352TIP3 H120630 7.911 6.508 11.220 -0.7097 0.1473 1.6302 21352TIP3 H220631 7.894 6.365 11.174 -1.9476 0.6873 0.3375 21353TIP3 OH220632 10.146 3.668 8.034 -0.4218 -0.0172 -0.1440 21353TIP3 H120633 10.142 3.712 7.949 1.3183 -1.0711 -0.8220 21353TIP3 H220634 10.066 3.695 8.079 -0.5052 2.0351 -1.3816 21354TIP3 OH220635 0.940 8.330 1.407 0.0564 -0.7986 0.5422 21354TIP3 H120636 0.995 8.407 1.389 -0.5846 -0.3093 0.6367 21354TIP3 H220637 0.904 8.347 1.494 -2.4217 0.2382 -0.5923 21355TIP3 OH220638 0.388 8.349 1.723 0.6475 -0.2655 -0.5300 21355TIP3 H120639 0.460 8.385 1.672 1.7300 -1.8887 -0.2104 21355TIP3 H220640 0.386 8.256 1.700 0.7838 -0.9362 1.8608 21356TIP3 OH220641 2.850 7.457 2.168 -0.0556 0.4842 0.4893 21356TIP3 H120642 2.944 7.471 2.157 0.1379 -0.9360 0.1351 21356TIP3 H220643 2.835 7.465 2.262 0.8172 -1.3058 0.8285 21357TIP3 OH220644 0.564 2.433 8.652 -0.4635 0.4031 -0.5077 21357TIP3 H120645 0.590 2.365 8.589 -0.6622 0.6763 -0.8919 21357TIP3 H220646 0.572 2.515 8.603 3.9326 1.2021 1.0914 21358TIP3 OH220647 7.864 8.979 9.007 -0.3454 0.1638 -0.3585 21358TIP3 H120648 7.768 8.977 9.007 -0.4035 1.7412 0.3163 21358TIP3 H220649 7.889 8.917 8.938 -1.8681 0.4156 -1.1808 21359TIP3 OH220650 7.497 4.429 10.932 0.3928 0.1947 0.2906 21359TIP3 H120651 7.460 4.391 11.011 0.7348 0.7255 0.7094 21359TIP3 H220652 7.592 4.415 10.940 0.6167 1.8291 0.8407 21360TIP3 OH220653 3.598 4.874 8.520 -1.1350 -0.0077 0.1930 21360TIP3 H120654 3.694 4.871 8.523 -1.1330 -1.0162 -0.2761 21360TIP3 H220655 3.571 4.845 8.607 -1.0018 -0.4738 0.0864 21361TIP3 OH220656 4.634 7.664 1.792 -0.3821 0.2911 -0.3881 21361TIP3 H120657 4.676 7.722 1.856 1.5308 -1.2094 -0.1475 21361TIP3 H220658 4.577 7.720 1.741 -0.6162 1.8750 1.4895 21362TIP3 OH220659 11.537 2.486 2.980 0.1073 0.3008 -0.4425 21362TIP3 H120660 11.478 2.549 3.023 -0.0332 -0.5283 0.6427 21362TIP3 H220661 11.624 2.507 3.014 0.6176 1.9370 -2.5283 21363TIP3 OH220662 3.048 6.190 9.867 -0.3005 0.8206 -0.2745 21363TIP3 H120663 2.972 6.248 9.867 -0.9457 0.0099 -1.0529 21363TIP3 H220664 3.079 6.191 9.776 -1.0671 -0.9548 -0.5976 21364TIP3 OH220665 0.332 10.241 12.753 0.1266 0.8930 -0.2738 21364TIP3 H120666 0.381 10.160 12.765 -1.0216 0.4974 2.4181 21364TIP3 H220667 0.371 10.281 12.676 1.8282 -1.4044 -0.7178 21365TIP3 OH220668 10.478 2.399 8.113 -0.2925 -0.0284 0.3089 21365TIP3 H120669 10.407 2.462 8.103 1.1518 1.4615 -1.1345 21365TIP3 H220670 10.466 2.337 8.041 0.1114 0.4730 -0.1910 21366TIP3 OH220671 0.678 8.989 4.215 -0.0032 0.1026 0.5074 21366TIP3 H120672 0.610 9.028 4.270 -2.8201 -0.1155 -2.5176 21366TIP3 H220673 0.740 9.061 4.200 -2.2693 2.0012 -0.6013 21367TIP3 OH220674 11.047 9.346 10.075 -0.0969 -0.0061 0.0042 21367TIP3 H120675 11.141 9.350 10.087 -0.3287 2.5047 1.7163 21367TIP3 H220676 11.034 9.346 9.980 1.6082 -0.1057 -0.2473 21368TIP3 OH220677 4.347 9.878 9.111 -0.0785 0.5545 0.3479 21368TIP3 H120678 4.336 9.798 9.058 1.3441 -0.2450 1.1940 21368TIP3 H220679 4.412 9.929 9.063 0.3164 0.3937 0.7194 21369TIP3 OH220680 8.213 2.048 12.380 -0.2663 -0.0038 0.0579 21369TIP3 H120681 8.290 2.058 12.437 -0.0905 2.1196 -0.4612 21369TIP3 H220682 8.151 1.997 12.432 0.9064 -0.4348 1.0887 21370TIP3 OH220683 6.040 0.897 9.619 -0.7589 0.6453 -0.3961 21370TIP3 H120684 6.066 0.927 9.707 -2.5107 0.2546 0.2953 21370TIP3 H220685 6.025 0.803 9.630 -1.0116 0.5993 -1.1153 21371TIP3 OH220686 2.786 10.590 3.744 -0.5476 0.1898 0.0459 21371TIP3 H120687 2.772 10.587 3.650 -0.1231 -0.1658 -0.0099 21371TIP3 H220688 2.701 10.614 3.781 -1.2269 -1.5920 -0.2887 21372TIP3 OH220689 0.335 9.453 1.615 0.1843 0.0312 -0.1123 21372TIP3 H120690 0.325 9.476 1.523 -0.9251 0.0330 -0.0033 21372TIP3 H220691 0.352 9.359 1.614 0.8686 0.1563 -0.3535 21373TIP3 OH220692 9.784 5.435 1.440 0.4332 -0.6152 0.0497 21373TIP3 H120693 9.863 5.387 1.462 1.3176 -0.1001 -1.8186 21373TIP3 H220694 9.783 5.438 1.344 -0.4664 1.5842 0.0635 21374TIP3 OH220695 3.108 9.066 4.901 -0.2773 0.1088 -0.2422 21374TIP3 H120696 3.106 8.972 4.883 -2.5845 -0.2254 1.3615 21374TIP3 H220697 3.081 9.074 4.993 -1.7722 2.4027 -0.7933 21375TIP3 OH220698 7.309 2.268 10.214 0.3502 -0.0538 -0.5254 21375TIP3 H120699 7.245 2.326 10.255 0.3064 -0.6749 0.3057 21375TIP3 H220700 7.381 2.262 10.277 0.5892 -0.4872 -0.8293 21376TIP3 OH220701 9.498 1.860 0.614 0.0778 0.5983 0.2886 21376TIP3 H120702 9.473 1.947 0.645 0.1963 0.1017 1.9223 21376TIP3 H220703 9.465 1.801 0.682 3.3514 -0.2890 1.2946 21377TIP3 OH220704 8.096 1.582 1.496 0.0399 -0.3643 0.1479 21377TIP3 H120705 8.178 1.603 1.451 -0.0576 -0.0262 0.1275 21377TIP3 H220706 8.109 1.612 1.585 -0.3720 0.4781 -0.0642 21378TIP3 OH220707 8.280 6.740 2.356 0.3939 -0.6443 -0.2404 21378TIP3 H120708 8.243 6.696 2.279 0.7931 -0.8749 -0.3012 21378TIP3 H220709 8.331 6.813 2.320 -2.2613 1.4876 -0.0782 21379TIP3 OH220710 10.860 5.849 2.321 -0.6428 0.4744 -0.0237 21379TIP3 H120711 10.896 5.929 2.360 -2.1090 1.3014 -0.2887 21379TIP3 H220712 10.838 5.794 2.396 0.1552 0.4173 0.1720 21380TIP3 OH220713 4.044 6.996 3.280 0.5132 -0.2852 0.1571 21380TIP3 H120714 3.967 6.971 3.229 -0.4036 -0.9630 1.8107 21380TIP3 H220715 4.014 7.067 3.336 1.4861 0.3897 -0.1374 21381TIP3 OH220716 11.411 6.492 12.498 0.5123 0.2310 0.0662 21381TIP3 H120717 11.352 6.422 12.525 0.5465 -0.0655 -0.6135 21381TIP3 H220718 11.464 6.511 12.575 2.5364 -2.5078 -0.5152 21382TIP3 OH220719 0.390 4.976 1.664 0.0190 -0.3278 0.4732 21382TIP3 H120720 0.469 4.924 1.675 0.5192 0.5138 0.9900 21382TIP3 H220721 0.381 4.985 1.569 1.8082 1.3558 0.3771 21383TIP3 OH220722 10.052 1.143 11.669 -0.6654 0.1053 -0.0437 21383TIP3 H120723 10.018 1.130 11.758 0.0694 0.1918 0.2551 21383TIP3 H220724 10.145 1.124 11.676 -1.2435 -4.9068 -1.7898 21384TIP3 OH220725 11.561 3.568 1.736 0.3535 0.2512 -0.5653 21384TIP3 H120726 11.522 3.498 1.789 0.4140 0.6475 0.0095 21384TIP3 H220727 11.486 3.613 1.698 0.3173 -0.2315 -1.0870 21385TIP3 OH220728 10.024 6.123 3.500 -0.6079 -0.1501 0.1586 21385TIP3 H120729 10.032 6.053 3.434 0.5875 -0.3105 0.4445 21385TIP3 H220730 9.999 6.078 3.580 -0.4579 -0.1714 0.1939 21386TIP3 OH220731 3.047 7.873 4.315 0.9810 -0.1872 -0.2760 21386TIP3 H120732 3.027 7.789 4.355 0.0955 -0.2797 -0.8961 21386TIP3 H220733 3.071 7.930 4.389 0.0240 -0.5358 0.3183 21387TIP3 OH220734 3.599 3.133 2.452 0.1741 0.6037 0.1780 21387TIP3 H120735 3.664 3.202 2.467 0.3014 0.7480 -0.9500 21387TIP3 H220736 3.650 3.056 2.429 -0.0250 0.7372 -0.7856 21388TIP3 OH220737 11.560 7.937 9.013 0.1772 0.8484 0.0119 21388TIP3 H120738 11.499 7.934 9.087 0.8842 -2.3843 0.6391 21388TIP3 H220739 11.624 8.004 9.037 -0.9477 1.5407 1.1786 21389TIP3 OH220740 2.768 11.771 8.914 -0.5871 -0.3054 0.0687 21389TIP3 H120741 2.743 11.767 9.006 0.7381 -3.8283 0.4051 21389TIP3 H220742 2.738 11.688 8.877 1.2391 -0.1211 -2.0176 21390TIP3 OH220743 9.401 2.678 3.178 -0.1309 0.4518 0.0204 21390TIP3 H120744 9.489 2.641 3.167 -0.2036 0.8642 -2.6532 21390TIP3 H220745 9.416 2.771 3.191 -0.1407 0.7821 -1.9958 21391TIP3 OH220746 11.711 8.086 10.139 -0.3060 0.6595 -0.0996 21391TIP3 H120747 11.792 8.072 10.091 0.6536 -0.9840 1.8592 21391TIP3 H220748 11.732 8.156 10.201 -0.3512 0.2105 0.4309 21392TIP3 OH220749 11.798 11.551 8.814 0.4049 0.3424 0.8647 21392TIP3 H120750 11.746 11.568 8.735 0.0022 -0.3621 0.9695 21392TIP3 H220751 11.732 11.533 8.882 0.7841 -0.8795 0.9269 21393TIP3 OH220752 9.632 6.640 12.590 -0.0803 -0.0762 -0.5079 21393TIP3 H120753 9.580 6.604 12.662 0.6710 -1.1285 -0.4667 21393TIP3 H220754 9.718 6.656 12.628 0.0752 0.1867 -0.9597 21394TIP3 OH220755 11.748 8.952 1.727 -0.5262 0.4047 -0.4645 21394TIP3 H120756 11.716 8.871 1.767 -1.2658 0.8932 -0.0592 21394TIP3 H220757 11.688 9.020 1.757 1.3861 1.5174 1.0306 21395TIP3 OH220758 11.512 11.267 3.952 -0.3491 -0.7112 0.0012 21395TIP3 H120759 11.424 11.290 3.921 -0.5753 -2.6000 -0.8736 21395TIP3 H220760 11.498 11.234 4.041 -0.1042 1.6685 1.0053 21396TIP3 OH220761 10.997 11.532 10.950 -0.0143 -0.3747 -0.1854 21396TIP3 H120762 11.001 11.601 10.884 1.1734 -1.1685 -0.9995 21396TIP3 H220763 10.930 11.472 10.918 0.6947 -0.8581 -0.8002 21397TIP3 OH220764 10.386 7.526 9.318 0.9138 -0.6056 0.0500 21397TIP3 H120765 10.333 7.534 9.239 0.2139 -1.1125 0.4612 21397TIP3 H220766 10.415 7.434 9.318 0.5504 -0.7284 0.5994 21398TIP3 OH220767 11.790 10.458 8.285 0.6333 -0.3661 -0.2848 21398TIP3 H120768 11.786 10.552 8.304 1.1512 -0.3664 -0.1484 21398TIP3 H220769 11.703 10.425 8.307 -0.5077 0.5652 -3.0232 21399TIP3 OH220770 10.804 4.181 8.528 -0.5956 0.1232 -0.5102 21399TIP3 H120771 10.868 4.138 8.472 0.7164 0.2775 0.8018 21399TIP3 H220772 10.797 4.270 8.495 -1.1603 -0.2688 -1.4788 21400TIP3 OH220773 9.178 4.598 4.422 0.2750 -0.1512 -0.8129 21400TIP3 H120774 9.096 4.620 4.465 1.9468 3.2288 1.0438 21400TIP3 H220775 9.225 4.543 4.485 0.4508 0.0443 -0.7717 21401TIP3 OH220776 7.536 7.440 9.302 0.4560 -0.2975 0.2585 21401TIP3 H120777 7.502 7.526 9.276 -0.7467 -0.8121 0.0616 21401TIP3 H220778 7.613 7.460 9.355 0.6881 0.8732 -0.4824 21402TIP3 OH220779 11.116 11.156 2.323 -0.4173 0.0188 -0.0079 21402TIP3 H120780 11.178 11.109 2.268 -1.9001 -0.6169 -1.2128 21402TIP3 H220781 11.084 11.090 2.385 -0.4051 0.1633 0.1544 21403TIP3 OH220782 5.949 10.296 3.438 -0.6655 0.1717 0.3106 21403TIP3 H120783 6.011 10.243 3.487 0.6006 0.5201 -0.8600 21403TIP3 H220784 5.887 10.233 3.401 0.1882 -0.3983 -0.1726 21404TIP3 OH220785 9.080 0.121 10.193 0.3694 -0.0363 0.6555 21404TIP3 H120786 8.994 0.098 10.159 0.9082 1.6184 -2.0820 21404TIP3 H220787 9.076 0.096 10.286 -2.4380 -1.5232 0.2429 21405TIP3 OH220788 3.689 8.416 7.997 -0.3337 0.2555 -0.4439 21405TIP3 H120789 3.759 8.362 7.961 0.6051 1.2687 -0.1913 21405TIP3 H220790 3.622 8.417 7.929 0.1885 -0.1709 -0.9767 21406TIP3 OH220791 8.535 10.058 12.851 -0.3835 -0.2204 0.1150 21406TIP3 H120792 8.540 10.018 12.938 -0.6163 -0.5957 -0.0417 21406TIP3 H220793 8.603 10.014 12.801 -0.7849 -0.5875 -0.1202 21407TIP3 OH220794 5.498 5.422 12.351 0.1939 -0.2750 -0.6371 21407TIP3 H120795 5.529 5.415 12.442 0.3928 1.5712 -0.5261 21407TIP3 H220796 5.552 5.491 12.313 -1.4669 0.6099 -1.4707 21408TIP3 OH220797 1.917 9.425 9.818 0.6969 0.3245 -0.4656 21408TIP3 H120798 1.855 9.485 9.775 0.1481 1.0016 1.1772 21408TIP3 H220799 1.872 9.340 9.818 -0.1166 0.7358 0.4052 21409TIP3 OH220800 7.478 6.331 10.335 -0.8134 -0.8172 -0.6160 21409TIP3 H120801 7.443 6.268 10.272 -1.5840 0.7121 -1.7768 21409TIP3 H220802 7.403 6.385 10.359 0.2223 0.9869 -1.2783 21410TIP3 OH220803 7.202 7.342 9.197 0.0213 -0.3399 0.4611 21410TIP3 H120804 7.255 7.360 9.275 0.9478 -1.7576 0.1942 21410TIP3 H220805 7.179 7.250 9.204 -1.0529 -0.1489 -0.2668 21411TIP3 OH220806 4.068 2.203 8.752 0.3680 -0.0381 0.0332 21411TIP3 H120807 4.089 2.247 8.834 -0.0001 -1.3026 0.8169 21411TIP3 H220808 4.152 2.175 8.717 0.4189 -0.5486 0.5719 21412TIP3 OH220809 2.622 6.411 1.515 -0.4974 -0.2555 -0.2912 21412TIP3 H120810 2.607 6.424 1.422 1.1701 0.0807 -0.5513 21412TIP3 H220811 2.707 6.367 1.520 0.6505 1.8811 1.0995 21413TIP3 OH220812 8.673 5.403 2.594 -0.0626 0.8533 -0.0105 21413TIP3 H120813 8.622 5.447 2.662 -1.5045 0.3958 -0.7575 21413TIP3 H220814 8.631 5.430 2.512 0.1635 -0.4579 -0.5764 21414TIP3 OH220815 9.902 3.396 9.390 0.4300 -0.5027 -0.0180 21414TIP3 H120816 9.972 3.412 9.327 -1.1367 -0.7703 -1.9165 21414TIP3 H220817 9.921 3.455 9.462 2.3794 -0.2917 -0.6378 21415TIP3 OH220818 0.008 10.606 0.890 0.3269 -0.0784 -0.1449 21415TIP3 H120819 -0.010 10.583 0.982 -1.9218 1.7965 -0.0382 21415TIP3 H220820 0.041 10.696 0.894 -0.8188 0.4213 -1.1983 21416TIP3 OH220821 8.597 0.819 3.810 0.5138 -0.4771 0.4172 21416TIP3 H120822 8.609 0.741 3.756 0.0490 -2.4250 2.9225 21416TIP3 H220823 8.644 0.799 3.891 -1.9020 0.6356 2.2224 21417TIP3 OH220824 6.093 3.892 8.724 -0.2147 -0.0055 0.2884 21417TIP3 H120825 5.999 3.892 8.741 -0.4827 2.4659 -0.7634 21417TIP3 H220826 6.101 3.888 8.629 0.7397 -0.2050 0.3596 21418TIP3 OH220827 10.401 8.500 2.491 -0.0436 0.0443 0.3388 21418TIP3 H120828 10.492 8.495 2.520 -0.9413 -1.4214 3.3589 21418TIP3 H220829 10.365 8.575 2.538 -0.7559 -0.3540 0.4413 21419TIP3 OH220830 9.742 6.309 11.464 0.2582 -0.3463 0.1385 21419TIP3 H120831 9.814 6.372 11.475 0.5678 -0.5139 -0.8410 21419TIP3 H220832 9.663 6.363 11.466 0.5529 0.2073 -1.4126 21420TIP3 OH220833 3.219 9.040 9.065 -0.0843 0.4256 -0.3497 21420TIP3 H120834 3.279 9.092 9.011 1.4790 0.3871 1.2640 21420TIP3 H220835 3.134 9.083 9.055 0.7967 2.2402 -0.4589 21421TIP3 OH220836 8.180 7.796 2.525 0.0487 0.3582 -0.2445 21421TIP3 H120837 8.234 7.774 2.449 0.7448 -0.9544 0.5990 21421TIP3 H220838 8.090 7.789 2.493 0.3392 0.2790 -1.0708 21422TIP3 OH220839 4.586 10.284 11.147 0.5223 0.0735 -0.2172 21422TIP3 H120840 4.630 10.363 11.118 -0.7404 0.3497 -1.4930 21422TIP3 H220841 4.493 10.308 11.152 0.3623 -0.7152 1.5630 21423TIP3 OH220842 9.359 5.247 12.614 0.1286 0.1114 0.1641 21423TIP3 H120843 9.354 5.342 12.611 -1.6614 0.0399 -1.3211 21423TIP3 H220844 9.342 5.220 12.523 -0.5626 -1.6440 0.7732 21424TIP3 OH220845 2.392 2.727 9.219 -0.0510 0.6624 -0.8126 21424TIP3 H120846 2.480 2.762 9.201 0.7825 -1.3678 -0.9851 21424TIP3 H220847 2.379 2.743 9.312 0.7784 0.4450 -0.6500 21425TIP3 OH220848 8.959 10.227 10.139 0.3132 0.0534 0.2240 21425TIP3 H120849 8.926 10.226 10.229 1.1785 -0.8797 0.5578 21425TIP3 H220850 8.951 10.136 10.111 -0.2766 0.4012 -0.7823 21426TIP3 OH220851 9.416 8.241 1.140 0.1143 0.1021 0.0515 21426TIP3 H120852 9.431 8.329 1.176 -0.1573 -0.1496 0.7914 21426TIP3 H220853 9.465 8.183 1.197 -0.6605 -0.3493 0.2749 21427TIP3 OH220854 9.865 2.303 4.801 -0.5230 -0.4038 -0.3030 21427TIP3 H120855 9.940 2.259 4.842 0.0587 -1.4642 -2.3329 21427TIP3 H220856 9.789 2.256 4.835 -0.3009 0.4410 1.4934 21428TIP3 OH220857 7.059 6.759 9.945 0.4625 -0.7465 -0.0541 21428TIP3 H120858 7.004 6.681 9.951 -2.2439 1.1203 1.6071 21428TIP3 H220859 7.028 6.804 9.866 0.1727 -0.1228 0.4042 21429TIP3 OH220860 1.667 11.856 11.558 -0.4062 0.2962 -0.2750 21429TIP3 H120861 1.669 11.796 11.632 -1.5716 0.0629 -0.4058 21429TIP3 H220862 1.749 11.841 11.512 0.2425 0.3009 0.8515 21430TIP3 OH220863 1.988 2.653 11.823 -0.3583 -0.0078 0.0464 21430TIP3 H120864 2.082 2.642 11.812 -0.3690 0.5536 -0.6869 21430TIP3 H220865 1.958 2.692 11.741 -1.4831 -1.6245 -0.3459 21431TIP3 OH220866 6.622 4.963 12.501 -0.5161 -0.4982 -0.5097 21431TIP3 H120867 6.582 4.993 12.583 0.6002 -0.5311 0.0777 21431TIP3 H220868 6.715 4.954 12.523 -0.0503 0.3189 -2.0129 21432TIP3 OH220869 2.212 4.397 11.423 0.3110 -0.2099 0.2755 21432TIP3 H120870 2.260 4.315 11.409 -0.4624 -0.4421 -1.2262 21432TIP3 H220871 2.279 4.465 11.419 0.6493 -0.5854 -1.1293 21433TIP3 OH220872 11.026 7.474 8.222 0.3225 0.0654 -0.4449 21433TIP3 H120873 11.089 7.546 8.214 1.7825 -1.0580 0.3789 21433TIP3 H220874 11.066 7.401 8.174 -1.5224 -0.0088 -1.9837 21434TIP3 OH220875 6.963 9.365 10.487 0.1461 0.3999 0.0592 21434TIP3 H120876 6.876 9.398 10.463 -0.5923 -1.0451 0.6217 21434TIP3 H220877 6.963 9.366 10.583 0.5858 -0.0204 0.0685 21435TIP3 OH220878 9.801 3.138 3.027 0.6043 -0.0628 0.5079 21435TIP3 H120879 9.816 3.091 3.110 0.4809 -0.4211 0.3302 21435TIP3 H220880 9.741 3.208 3.050 0.1521 -0.4793 0.6248 21436TIP3 OH220881 6.559 11.433 12.618 0.0384 0.2029 -0.4524 21436TIP3 H120882 6.493 11.440 12.549 0.2966 0.0978 -0.7149 21436TIP3 H220883 6.626 11.375 12.581 -0.5520 -1.1340 0.4615 21437TIP3 OH220884 2.429 5.911 10.136 -0.8862 -0.1402 -0.5187 21437TIP3 H120885 2.506 5.968 10.131 0.1563 -1.4474 0.1271 21437TIP3 H220886 2.378 5.946 10.209 1.0232 -1.4921 1.5516 21438TIP3 OH220887 9.822 10.423 1.072 -0.1247 0.2062 0.4104 21438TIP3 H120888 9.837 10.352 1.134 -1.5537 0.4174 1.0486 21438TIP3 H220889 9.837 10.503 1.124 0.7466 0.3918 -0.1033 21439TIP3 OH220890 1.671 10.883 12.852 0.2283 0.4220 -0.6982 21439TIP3 H120891 1.617 10.805 12.861 1.3696 -0.4574 -1.2183 21439TIP3 H220892 1.686 10.891 12.758 0.2336 1.1876 -0.6351 21440TIP3 OH220893 7.093 3.453 11.197 0.2971 -1.1484 -0.2602 21440TIP3 H120894 7.153 3.378 11.204 0.8756 -0.5683 1.7799 21440TIP3 H220895 7.151 3.530 11.203 -0.3765 -0.5181 -1.4393 21441TIP3 OH220896 7.136 11.818 12.470 -0.1257 0.3076 -0.4937 21441TIP3 H120897 7.051 11.778 12.486 0.3156 -0.3679 0.2757 21441TIP3 H220898 7.143 11.886 12.537 0.8319 -1.0970 0.8990 21442TIP3 OH220899 1.624 0.853 8.804 -0.3524 -0.6940 0.0687 21442TIP3 H120900 1.637 0.860 8.710 1.4456 -0.8701 0.2676 21442TIP3 H220901 1.661 0.934 8.840 -0.7192 -0.7754 0.6519 21443TIP3 OH220902 2.473 10.636 0.679 -0.4098 0.0712 0.1660 21443TIP3 H120903 2.511 10.718 0.648 0.7327 -0.3486 0.4033 21443TIP3 H220904 2.384 10.659 0.706 -0.3568 1.0696 -0.4745 21444TIP3 OH220905 5.424 0.377 3.829 -0.1572 0.1651 -0.0219 21444TIP3 H120906 5.362 0.443 3.798 1.1536 0.6444 -1.8270 21444TIP3 H220907 5.497 0.382 3.766 0.6718 -1.9331 0.6918 21445TIP3 OH220908 0.837 10.058 11.471 0.5254 0.4468 -0.2768 21445TIP3 H120909 0.831 10.031 11.563 -0.4591 0.5888 -0.2968 21445TIP3 H220910 0.757 10.108 11.455 1.6571 2.2747 -0.6149 21446TIP3 OH220911 0.126 1.369 8.717 0.5470 0.2968 0.1531 21446TIP3 H120912 0.041 1.413 8.718 0.5886 0.3762 0.6409 21446TIP3 H220913 0.149 1.362 8.624 -0.8934 -1.5275 -0.1025 21447TIP3 OH220914 0.767 6.961 4.729 0.0264 -0.2012 0.0006 21447TIP3 H120915 0.751 7.055 4.731 -0.1930 -0.2172 -0.7658 21447TIP3 H220916 0.839 6.948 4.791 -0.2393 0.4035 0.4488 21448TIP3 OH220917 5.170 4.846 3.949 0.6880 0.2801 0.1760 21448TIP3 H120918 5.121 4.765 3.933 -3.1453 2.7158 -1.9219 21448TIP3 H220919 5.110 4.900 4.001 2.1274 2.5726 -0.4187 21449TIP3 OH220920 6.174 7.398 8.517 0.5587 -0.1288 -0.2765 21449TIP3 H120921 6.150 7.491 8.515 -2.4340 -0.7927 -2.8335 21449TIP3 H220922 6.247 7.391 8.456 -0.3055 0.3809 -1.4208 21450TIP3 OH220923 1.872 11.404 3.282 -0.1778 -0.6079 0.2490 21450TIP3 H120924 1.842 11.352 3.207 1.5772 -1.1342 -0.1562 21450TIP3 H220925 1.803 11.469 3.297 -0.9070 -0.9776 -1.3413 21451TIP3 OH220926 9.438 9.567 4.634 0.1488 -0.1086 0.2916 21451TIP3 H120927 9.366 9.586 4.694 -0.3475 -1.1393 0.0549 21451TIP3 H220928 9.404 9.590 4.548 -0.8148 -2.7196 -0.1251 21452TIP3 OH220929 4.190 0.497 11.093 0.2836 0.1115 -0.0785 21452TIP3 H120930 4.226 0.432 11.033 -0.2811 0.1035 -0.4184 21452TIP3 H220931 4.259 0.511 11.157 -0.3882 -2.5908 1.4113 21453TIP3 OH220932 11.059 7.646 12.046 0.2722 -0.1121 0.0823 21453TIP3 H120933 11.020 7.660 11.960 3.5837 0.4616 -1.4762 21453TIP3 H220934 11.137 7.701 12.047 0.5698 -0.3591 3.3745 21454TIP3 OH220935 1.750 11.241 3.096 0.2563 -0.0507 0.2670 21454TIP3 H120936 1.677 11.188 3.128 0.3474 -0.0209 0.5245 21454TIP3 H220937 1.794 11.186 3.032 0.7399 -0.5331 1.0094 21455TIP3 OH220938 11.258 2.641 9.097 -0.2860 0.1870 -0.1267 21455TIP3 H120939 11.316 2.621 9.171 -1.0887 -1.6148 0.0697 21455TIP3 H220940 11.255 2.560 9.046 1.1963 1.7164 -2.8758 21456TIP3 OH220941 5.571 8.608 0.921 -0.0039 -0.4443 0.6009 21456TIP3 H120942 5.581 8.702 0.931 -0.9097 -0.4731 2.0711 21456TIP3 H220943 5.660 8.574 0.930 0.4349 0.2948 -0.6757 21457TIP3 OH220944 10.282 1.677 12.006 -0.1456 -0.0372 -0.0243 21457TIP3 H120945 10.209 1.625 11.971 -1.0289 0.7085 0.6529 21457TIP3 H220946 10.321 1.622 12.074 -1.2573 0.2633 0.8928 21458TIP3 OH220947 1.869 10.184 3.394 0.5149 -0.3765 -0.2496 21458TIP3 H120948 1.847 10.169 3.486 0.0580 -1.0823 -0.4620 21458TIP3 H220949 1.806 10.249 3.364 1.7782 1.1975 0.3804 21459TIP3 OH220950 6.086 7.019 11.938 -0.1239 -0.6967 -0.5345 21459TIP3 H120951 6.113 7.074 11.865 -0.9005 0.8887 0.2993 21459TIP3 H220952 5.992 7.038 11.948 -0.1568 -1.3284 0.5022 21460TIP3 OH220953 0.589 0.888 0.582 0.2339 -0.4929 1.1195 21460TIP3 H120954 0.678 0.864 0.559 1.1162 0.6617 3.0720 21460TIP3 H220955 0.539 0.807 0.572 1.5600 -1.2542 0.3505 21461TIP3 OH220956 10.086 4.008 1.262 0.0296 -0.1300 0.1003 21461TIP3 H120957 10.109 4.000 1.170 -1.4212 1.9407 -0.5274 21461TIP3 H220958 10.166 3.985 1.309 1.1140 -0.2322 -1.7036 21462TIP3 OH220959 6.534 5.242 9.372 -0.9150 -0.0434 -0.1349 21462TIP3 H120960 6.626 5.269 9.373 -0.8218 -0.2846 1.6277 21462TIP3 H220961 6.491 5.304 9.432 -2.0494 0.4841 -1.4456 21463TIP3 OH220962 0.503 3.577 3.017 -0.6870 0.4840 0.1079 21463TIP3 H120963 0.419 3.585 3.062 -1.1349 0.7850 -0.7480 21463TIP3 H220964 0.496 3.637 2.943 -0.1632 -0.3331 -0.6247 21464TIP3 OH220965 6.933 7.434 0.285 -0.4286 0.2885 -0.2267 21464TIP3 H120966 6.860 7.465 0.232 0.8346 0.1427 -2.1769 21464TIP3 H220967 6.923 7.338 0.285 0.0962 0.2194 -1.0776 21465TIP3 OH220968 1.691 8.672 12.188 0.3439 -0.0065 -0.1146 21465TIP3 H120969 1.711 8.722 12.267 1.3226 0.8325 -0.8664 21465TIP3 H220970 1.597 8.655 12.193 0.4201 -0.1072 1.2941 21466TIP3 OH220971 10.331 1.172 10.969 1.0357 -0.4909 0.1012 21466TIP3 H120972 10.332 1.182 11.064 -0.0935 -2.1276 0.3118 21466TIP3 H220973 10.305 1.082 10.954 1.9086 -0.4774 -1.7707 21467TIP3 OH220974 8.052 10.541 12.512 -0.1037 -0.1747 -0.0307 21467TIP3 H120975 8.117 10.607 12.489 -0.5504 0.8592 1.5844 21467TIP3 H220976 8.102 10.473 12.557 -0.0363 0.3267 0.6605 21468TIP3 OH220977 3.690 3.341 11.994 -0.2051 0.4835 -0.0186 21468TIP3 H120978 3.784 3.353 12.006 -0.3095 3.1436 -1.1988 21468TIP3 H220979 3.650 3.386 12.068 -0.5978 -0.9415 0.6749 21469TIP3 OH220980 10.559 11.061 10.268 -0.2840 -0.1452 -0.0157 21469TIP3 H120981 10.497 11.119 10.223 -1.5077 -0.8747 0.6551 21469TIP3 H220982 10.645 11.094 10.244 -0.8968 0.1368 -2.0352 21470TIP3 OH220983 5.750 2.005 10.534 0.6067 0.1985 0.0128 21470TIP3 H120984 5.714 2.061 10.466 0.3957 0.2603 0.1738 21470TIP3 H220985 5.688 1.933 10.541 2.2799 -1.5780 -2.1634 21471TIP3 OH220986 8.409 5.402 0.917 0.2711 -0.0065 0.1867 21471TIP3 H120987 8.397 5.310 0.892 -0.9865 0.7548 -2.3633 21471TIP3 H220988 8.504 5.414 0.921 0.4621 -1.2462 -0.2376 21472TIP3 OH220989 7.438 2.067 1.782 -0.3557 0.1859 0.5295 21472TIP3 H120990 7.438 2.161 1.765 0.4698 0.5093 2.1041 21472TIP3 H220991 7.524 2.037 1.753 -0.1347 0.1653 1.1898 21473TIP3 OH220992 1.832 2.229 3.488 -0.2469 0.0748 0.1032 21473TIP3 H120993 1.813 2.139 3.512 -1.5168 0.5646 1.0724 21473TIP3 H220994 1.882 2.223 3.407 -0.3558 -1.4869 0.1326 21474TIP3 OH220995 2.256 6.538 9.189 0.3589 -0.6921 -0.3793 21474TIP3 H120996 2.290 6.548 9.100 -0.6966 -0.9263 -0.8263 21474TIP3 H220997 2.250 6.628 9.223 0.6737 -0.5949 -0.5781 21475TIP3 OH220998 7.376 8.297 5.127 -0.5931 0.6130 -0.4326 21475TIP3 H120999 7.395 8.357 5.200 -0.1738 0.9969 -0.8548 21475TIP3 H221000 7.421 8.335 5.052 -0.4502 -0.1550 -0.7415 21476TIP3 OH221001 5.460 11.478 10.975 -0.4659 0.2960 0.5623 21476TIP3 H121002 5.510 11.514 11.048 2.1648 2.0010 -1.8726 21476TIP3 H221003 5.450 11.551 10.914 -2.7348 -0.9860 -0.7616 21477TIP3 OH221004 9.002 6.707 12.185 0.2258 0.2601 0.0021 21477TIP3 H121005 8.997 6.717 12.280 -0.9202 0.4480 -0.0601 21477TIP3 H221006 9.095 6.716 12.164 0.6328 -0.7987 1.2163 21478TIP3 OH221007 1.096 0.130 1.454 -0.5585 -0.1090 0.2389 21478TIP3 H121008 1.094 0.144 1.360 0.8720 1.0735 0.3532 21478TIP3 H221009 1.050 0.047 1.467 2.2404 -2.1450 -1.8595 21479TIP3 OH221010 7.500 9.826 8.606 0.0124 -0.6729 0.1264 21479TIP3 H121011 7.572 9.886 8.584 0.8754 -1.5953 0.3592 21479TIP3 H221012 7.539 9.739 8.603 -1.6602 -1.4506 -2.1022 21480TIP3 OH221013 9.503 6.279 1.695 -0.0177 0.1522 0.1082 21480TIP3 H121014 9.541 6.210 1.749 -0.1029 -1.7766 -2.1355 21480TIP3 H221015 9.514 6.248 1.605 -2.1112 2.0088 -0.8942 21481TIP3 OH221016 5.483 0.230 2.266 -0.0138 0.5423 0.0757 21481TIP3 H121017 5.404 0.246 2.216 -0.1988 2.3118 0.8772 21481TIP3 H221018 5.477 0.137 2.291 -1.7091 0.5918 -0.0626 21482TIP3 OH221019 0.654 9.028 2.241 0.3448 -0.6768 0.0049 21482TIP3 H121020 0.662 8.962 2.310 -0.1281 0.1385 0.8528 21482TIP3 H221021 0.735 9.020 2.191 0.6672 -1.3127 0.6174 21483TIP3 OH221022 5.480 6.733 8.446 0.0487 -0.4835 0.0467 21483TIP3 H121023 5.530 6.801 8.492 -0.1350 0.3589 -0.9615 21483TIP3 H221024 5.542 6.661 8.434 0.4533 -0.2145 0.4843 21484TIP3 OH221025 5.099 2.724 1.227 -0.0434 0.2048 -0.2472 21484TIP3 H121026 5.052 2.699 1.306 -1.7171 1.4039 -0.8188 21484TIP3 H221027 5.104 2.819 1.230 -0.0325 0.2651 -1.5145 21485TIP3 OH221028 4.357 7.897 0.444 -0.0901 -0.6346 0.7710 21485TIP3 H121029 4.284 7.934 0.397 0.4339 0.3190 0.6876 21485TIP3 H221030 4.357 7.941 0.529 0.6823 -0.2484 0.5837 21486TIP3 OH221031 2.357 3.148 9.520 -0.7460 0.1613 0.2610 21486TIP3 H121032 2.339 3.236 9.487 -0.0770 0.3505 0.3893 21486TIP3 H221033 2.297 3.091 9.472 -3.0529 0.9673 1.9679 21487TIP3 OH221034 6.688 10.463 12.920 -0.9784 0.0600 -0.6021 21487TIP3 H121035 6.678 10.382 12.970 -0.6791 0.6276 0.4052 21487TIP3 H221036 6.622 10.522 12.956 -1.0820 0.3220 -1.2115 21488TIP3 OH221037 11.710 0.491 1.877 -0.3938 -0.5213 -0.0270 21488TIP3 H121038 11.644 0.552 1.908 1.6213 0.7672 1.9683 21488TIP3 H221039 11.788 0.544 1.861 1.1245 -2.3583 0.7436 21489TIP3 OH221040 4.980 2.745 5.042 -0.8250 0.0564 -0.4023 21489TIP3 H121041 4.907 2.722 5.100 -2.7383 3.1965 -1.3101 21489TIP3 H221042 5.049 2.775 5.101 -2.0852 1.5428 0.3672 21490TIP3 OH221043 5.210 0.108 3.210 0.3786 -0.1317 0.5848 21490TIP3 H121044 5.250 0.023 3.190 1.6208 0.6987 -0.6423 21490TIP3 H221045 5.252 0.134 3.292 0.7634 -0.2428 0.4280 21491TIP3 OH221046 11.133 4.957 9.823 0.8624 0.0181 -0.3216 21491TIP3 H121047 11.176 4.886 9.869 0.0986 0.5074 1.2083 21491TIP3 H221048 11.141 5.033 9.881 0.6285 0.8922 -1.3832 21492TIP3 OH221049 3.000 7.993 8.791 0.1732 -0.2455 -0.1375 21492TIP3 H121050 3.002 8.053 8.866 1.3601 -1.4867 0.8872 21492TIP3 H221051 3.089 7.958 8.786 -0.4594 -1.8649 -0.7311 21493TIP3 OH221052 0.172 9.181 2.603 -0.2577 0.0290 -0.1564 21493TIP3 H121053 0.245 9.120 2.593 -1.0228 -0.8900 -0.2567 21493TIP3 H221054 0.110 9.135 2.659 -0.3500 1.1860 0.7311 21494TIP3 OH221055 0.246 4.413 10.339 0.1643 0.0185 -0.0560 21494TIP3 H121056 0.268 4.369 10.421 -1.8420 -0.6570 0.1637 21494TIP3 H221057 0.166 4.462 10.358 0.7574 1.4688 -1.0939 21495TIP3 OH221058 11.140 4.451 11.452 0.2010 -0.2070 -0.2883 21495TIP3 H121059 11.199 4.482 11.522 -0.6619 -1.1237 0.8974 21495TIP3 H221060 11.198 4.409 11.389 0.8585 -0.8524 0.7167 21496TIP3 OH221061 2.914 5.972 1.247 0.5702 -0.2508 -0.2386 21496TIP3 H121062 2.937 5.986 1.155 -0.3447 1.6596 -0.2211 21496TIP3 H221063 2.998 5.962 1.291 1.0862 0.2243 -1.0873 21497TIP3 OH221064 11.024 6.753 10.907 -0.8620 -0.3800 0.2659 21497TIP3 H121065 10.993 6.673 10.864 -0.5806 -0.7312 0.7018 21497TIP3 H221066 11.073 6.721 10.983 1.8133 0.0879 -1.1398 21498TIP3 OH221067 4.625 4.276 0.042 -0.6560 0.5122 0.2216 21498TIP3 H121068 4.656 4.309 0.126 -0.5821 -0.4207 0.5770 21498TIP3 H221069 4.620 4.353 -0.014 -0.8124 1.1676 1.1100 21499TIP3 OH221070 8.711 3.349 12.665 0.1873 -0.0561 -0.3899 21499TIP3 H121071 8.792 3.353 12.717 -0.0404 -1.7092 0.1578 21499TIP3 H221072 8.737 3.377 12.577 1.8051 -2.2284 -0.6801 21500TIP3 OH221073 2.406 1.713 0.325 0.7185 -0.0520 -0.1151 21500TIP3 H121074 2.354 1.672 0.256 -1.5385 2.8018 -0.2883 21500TIP3 H221075 2.402 1.651 0.398 -0.1255 -1.4016 -1.2547 21501TIP3 OH221076 7.484 9.162 12.001 0.2734 -0.3891 -0.2938 21501TIP3 H121077 7.472 9.119 12.085 2.5632 -2.0670 -0.7322 21501TIP3 H221078 7.447 9.102 11.937 -3.1960 1.6995 -0.5228 21502TIP3 OH221079 8.498 4.376 11.890 -0.1818 -0.2623 -0.0146 21502TIP3 H121080 8.546 4.431 11.952 0.7248 0.0522 -0.9671 21502TIP3 H221081 8.471 4.300 11.942 0.8609 -0.1730 0.6910 21503TIP3 OH221082 0.709 0.250 2.973 0.3149 -0.7725 -0.0496 21503TIP3 H121083 0.743 0.292 3.052 -0.2370 -0.4776 0.0399 21503TIP3 H221084 0.619 0.282 2.966 1.1637 1.4532 -2.3371 21504TIP3 OH221085 6.111 1.828 8.197 0.5615 0.2334 -0.0147 21504TIP3 H121086 6.158 1.907 8.173 -0.5967 1.0527 0.3069 21504TIP3 H221087 6.021 1.843 8.166 0.2053 -0.7420 0.4860 21505TIP3 OH221088 1.421 7.679 11.659 -0.3729 -0.3365 -0.0005 21505TIP3 H121089 1.510 7.646 11.649 -0.2728 -0.0210 -0.1571 21505TIP3 H221090 1.413 7.747 11.593 -0.7534 -0.4054 -0.0296 21506TIP3 OH221091 0.395 7.605 0.958 0.1657 -0.0486 0.1431 21506TIP3 H121092 0.466 7.575 1.015 0.0677 0.7855 0.7176 21506TIP3 H221093 0.375 7.529 0.902 2.2222 0.0118 -0.7650 21507TIP3 OH221094 9.986 1.396 3.629 0.1951 0.0383 -0.1765 21507TIP3 H121095 9.978 1.464 3.696 -1.3238 -0.0116 -0.2717 21507TIP3 H221096 9.902 1.399 3.582 -0.4934 -2.8192 0.6906 21508TIP3 OH221097 1.826 6.482 11.848 -0.1673 0.3513 -0.2827 21508TIP3 H121098 1.733 6.484 11.871 -0.1761 -0.6601 -0.1832 21508TIP3 H221099 1.862 6.562 11.888 -0.8550 0.3979 0.2663 21509TIP3 OH221100 9.155 7.052 9.087 0.1336 -0.4457 -0.2561 21509TIP3 H121101 9.208 7.086 9.015 1.1136 -0.8836 0.2510 21509TIP3 H221102 9.163 6.957 9.079 -0.3927 -0.5116 -0.0307 21510TIP3 OH221103 11.777 8.686 11.472 -0.3727 0.2825 -0.3083 21510TIP3 H121104 11.692 8.662 11.507 -1.0002 0.2684 -1.7800 21510TIP3 H221105 11.812 8.750 11.534 -2.3009 1.7689 -0.6706 21511TIP3 OH221106 0.166 10.485 3.121 -0.4768 0.4640 0.3458 21511TIP3 H121107 0.173 10.486 3.217 0.9638 -0.6720 0.2890 21511TIP3 H221108 0.169 10.392 3.098 0.1012 0.7674 -0.8560 21512TIP3 OH221109 4.769 6.648 2.722 -0.5170 -0.0965 0.4363 21512TIP3 H121110 4.814 6.730 2.740 -0.7139 -0.2413 1.6297 21512TIP3 H221111 4.839 6.582 2.725 -0.5846 -0.1490 0.9220 21513TIP3 OH221112 3.900 3.469 12.878 -0.0196 0.0056 -0.2627 21513TIP3 H121113 3.818 3.419 12.882 0.2723 -0.4260 0.4330 21513TIP3 H221114 3.968 3.403 12.868 0.3399 0.2819 0.2876 21514TIP3 OH221115 7.053 6.367 9.635 -0.3291 0.3660 -0.0543 21514TIP3 H121116 7.078 6.398 9.721 0.6196 -0.5169 0.0152 21514TIP3 H221117 7.120 6.403 9.576 -0.3788 0.1184 -0.2638 21515TIP3 OH221118 3.468 4.754 12.284 -0.4120 0.0779 0.0962 21515TIP3 H121119 3.491 4.696 12.356 0.1760 0.9694 0.6389 21515TIP3 H221120 3.433 4.833 12.326 -1.1744 0.1409 -0.6253 21516TIP3 OH221121 6.561 3.898 12.390 0.4398 -0.4429 -1.2141 21516TIP3 H121122 6.487 3.935 12.342 0.1109 0.4512 -0.0797 21516TIP3 H221123 6.537 3.807 12.407 -0.9897 0.1735 0.2364 21517TIP3 OH221124 10.106 2.106 8.683 0.3528 -0.0728 -0.5009 21517TIP3 H121125 10.140 2.194 8.664 -1.4110 1.4863 2.6507 21517TIP3 H221126 10.178 2.062 8.728 0.6587 0.4569 -0.4588 21518TIP3 OH221127 7.128 0.074 2.275 0.3893 -0.1402 0.0672 21518TIP3 H121128 7.041 0.055 2.240 -0.6193 -0.7227 2.6178 21518TIP3 H221129 7.188 0.049 2.206 -1.4428 -0.2972 -1.5552 21519TIP3 OH221130 1.814 6.064 12.497 0.2522 -0.1701 -0.4152 21519TIP3 H121131 1.765 6.078 12.578 -2.1154 -3.0709 -1.1251 21519TIP3 H221132 1.890 6.122 12.503 -2.0850 2.9629 1.8296 21520TIP3 OH221133 10.182 9.006 2.772 -0.4046 -0.1192 -0.3874 21520TIP3 H121134 10.098 9.045 2.797 0.1354 0.4664 0.5599 21520TIP3 H221135 10.206 8.951 2.846 0.1697 -0.0977 -0.5524 21521TIP3 OH221136 5.286 7.253 1.927 0.4181 0.1632 -0.0624 21521TIP3 H121137 5.261 7.342 1.902 0.5540 0.2621 0.1542 21521TIP3 H221138 5.354 7.264 1.993 0.9227 -0.0996 -0.5250 21522TIP3 OH221139 8.932 2.898 11.393 -0.2693 0.4462 0.1505 21522TIP3 H121140 8.858 2.838 11.378 0.9322 -0.9456 -0.4841 21522TIP3 H221141 8.964 2.919 11.306 -0.5132 1.8548 0.3826 21523TIP3 OH221142 6.082 2.568 11.370 0.1182 0.2781 0.4018 21523TIP3 H121143 6.137 2.494 11.394 -1.3647 -2.0450 -2.6443 21523TIP3 H221144 5.994 2.543 11.399 -0.2208 1.4446 0.4257 21524TIP3 OH221145 10.305 7.704 10.227 0.1421 -0.1057 0.5532 21524TIP3 H121146 10.337 7.620 10.193 -0.4001 -0.2487 0.3879 21524TIP3 H221147 10.384 7.758 10.235 0.4570 -0.5306 0.3780 21525TIP3 OH221148 2.638 5.456 0.178 -0.0366 0.7043 0.1567 21525TIP3 H121149 2.706 5.502 0.128 0.1438 -1.4805 -1.7702 21525TIP3 H221150 2.684 5.383 0.220 -0.8342 0.4288 0.5727 21526TIP3 OH221151 0.390 5.601 10.148 0.4693 -1.0611 -0.5322 21526TIP3 H121152 0.441 5.521 10.164 1.2111 -0.4590 0.1897 21526TIP3 H221153 0.412 5.659 10.221 -0.8882 -0.5937 -0.4566 21527TIP3 OH221154 7.893 9.099 3.173 0.1904 -0.0391 0.1716 21527TIP3 H121155 7.938 9.084 3.090 0.1908 0.5654 0.0616 21527TIP3 H221156 7.845 9.018 3.189 0.2679 -0.1948 -0.3688 21528TIP3 OH221157 7.605 1.844 12.882 0.5469 -0.1166 0.2551 21528TIP3 H121158 7.521 1.800 12.877 1.0969 -1.0460 -2.5112 21528TIP3 H221159 7.634 1.831 12.973 -1.3971 -1.4228 0.7332 21529TIP3 OH221160 9.183 7.144 12.644 1.0997 0.2301 0.3840 21529TIP3 H121161 9.097 7.160 12.683 1.7909 0.8951 1.6963 21529TIP3 H221162 9.223 7.079 12.702 0.9585 -1.1700 -1.0274 21530TIP3 OH221163 10.850 8.117 2.640 0.5403 -0.4580 -0.0745 21530TIP3 H121164 10.927 8.090 2.590 0.5566 -1.3069 0.3860 21530TIP3 H221165 10.784 8.139 2.574 0.4801 -1.8045 -0.4810 21531TIP3 OH221166 5.926 0.841 12.002 0.1118 -0.0536 -0.2547 21531TIP3 H121167 6.003 0.851 11.946 0.0293 1.5118 -0.1289 21531TIP3 H221168 5.961 0.809 12.086 0.0748 -3.9700 -1.5429 21532TIP3 OH221169 6.690 10.359 0.751 -0.1748 -0.0882 -0.0224 21532TIP3 H121170 6.750 10.296 0.790 -0.3764 -0.5022 -0.3754 21532TIP3 H221171 6.739 10.399 0.679 -0.4301 -0.6648 -0.5215 21533TIP3 OH221172 2.584 7.458 10.952 0.4527 0.1456 -0.1160 21533TIP3 H121173 2.642 7.490 11.022 0.3820 -1.3233 0.6571 21533TIP3 H221174 2.613 7.506 10.874 2.0080 0.2310 0.4593 21534TIP3 OH221175 4.656 1.360 1.187 0.2296 -0.1318 0.2391 21534TIP3 H121176 4.744 1.390 1.167 -0.1925 0.5346 -0.6827 21534TIP3 H221177 4.622 1.425 1.249 0.1295 0.0130 0.0322 21535TIP3 OH221178 7.235 0.103 9.891 -0.6001 0.1947 -0.2232 21535TIP3 H121179 7.165 0.042 9.917 -0.9017 0.2234 -0.9295 21535TIP3 H221180 7.191 0.165 9.832 0.1126 -0.0447 -1.0201 21536TIP3 OH221181 2.398 3.290 4.716 0.2210 0.5307 0.0621 21536TIP3 H121182 2.436 3.268 4.631 0.5195 -2.1347 0.7889 21536TIP3 H221183 2.443 3.233 4.778 -2.7503 -0.5875 1.4182 21537TIP3 OH221184 10.096 1.391 12.842 0.6798 0.0099 -0.4539 21537TIP3 H121185 10.172 1.432 12.801 -0.0155 0.4432 -1.3451 21537TIP3 H221186 10.133 1.323 12.899 1.7638 0.7757 -0.2197 21538TIP3 OH221187 0.837 6.283 3.773 0.3494 0.5534 0.3193 21538TIP3 H121188 0.753 6.240 3.755 -0.3134 2.1285 -0.6600 21538TIP3 H221189 0.883 6.280 3.689 0.4466 1.3486 0.3326 21539TIP3 OH221190 2.845 11.442 9.737 0.4569 0.2128 0.4928 21539TIP3 H121191 2.866 11.452 9.644 -0.2993 0.4456 0.3432 21539TIP3 H221192 2.874 11.354 9.760 -0.6664 -0.3883 -0.3238 21540TIP3 OH221193 7.027 7.085 0.472 -0.0456 0.4458 0.2928 21540TIP3 H121194 7.007 7.002 0.430 0.3463 0.5260 -0.0459 21540TIP3 H221195 7.118 7.102 0.451 -0.0950 0.9111 0.4489 21541TIP3 OH221196 4.840 3.121 2.580 -0.1107 0.4792 -0.0670 21541TIP3 H121197 4.776 3.186 2.552 -0.3873 0.2321 -0.0125 21541TIP3 H221198 4.806 3.086 2.662 -1.2004 -1.4241 -1.2558 21542TIP3 OH221199 2.250 1.746 10.655 0.4027 0.0481 -0.8507 21542TIP3 H121200 2.272 1.822 10.710 0.2665 0.6980 -1.6807 21542TIP3 H221201 2.192 1.693 10.710 -0.7536 1.3152 -0.7967 21543TIP3 OH221202 9.164 0.964 9.315 -0.1491 0.0849 0.4017 21543TIP3 H121203 9.229 0.943 9.248 0.7852 -0.4828 1.4502 21543TIP3 H221204 9.131 1.050 9.289 -1.2079 -0.9014 -1.8060 21544TIP3 OH221205 9.541 5.061 8.222 0.1235 -0.7456 -0.3751 21544TIP3 H121206 9.612 5.124 8.226 2.6407 -3.4418 0.2589 21544TIP3 H221207 9.558 5.011 8.142 -1.6235 -0.8685 -0.7109 21545TIP3 OH221208 7.040 8.487 11.388 -0.0231 -0.7053 0.3508 21545TIP3 H121209 7.009 8.403 11.354 0.0879 0.0047 -1.6200 21545TIP3 H221210 7.112 8.511 11.330 -0.7131 1.2212 0.2244 21546TIP3 OH221211 0.532 0.421 3.386 -0.7751 0.7922 -0.4775 21546TIP3 H121212 0.590 0.354 3.423 1.1294 2.1269 -0.9228 21546TIP3 H221213 0.446 0.401 3.423 0.4800 0.4102 2.4817 21547TIP3 OH221214 10.196 1.555 10.416 0.2313 0.3715 0.3332 21547TIP3 H121215 10.152 1.627 10.459 -0.2897 0.1039 0.2602 21547TIP3 H221216 10.216 1.588 10.328 0.1251 0.4752 0.3481 21548TIP3 OH221217 2.342 0.764 8.342 0.6793 0.9116 -0.0772 21548TIP3 H121218 2.347 0.759 8.247 0.0076 0.0893 -0.0924 21548TIP3 H221219 2.248 0.773 8.360 0.7726 0.7714 0.5082 21549TIP3 OH221220 10.699 4.490 0.408 -0.1401 -0.3823 -0.6095 21549TIP3 H121221 10.767 4.448 0.355 0.3163 -1.1936 0.5779 21549TIP3 H221222 10.686 4.431 0.482 0.4841 1.4920 1.0864 21550TIP3 OH221223 4.197 0.482 10.340 0.4597 0.0509 0.0384 21550TIP3 H121224 4.120 0.535 10.360 0.7405 0.6122 -0.3394 21550TIP3 H221225 4.264 0.545 10.315 0.3792 -0.5418 -1.8335 21551TIP3 OH221226 1.501 2.608 1.415 -0.4050 -0.7355 0.3146 21551TIP3 H121227 1.480 2.638 1.503 -0.4556 -0.1151 0.0938 21551TIP3 H221228 1.426 2.634 1.362 -1.1252 -2.5076 0.3695 21552TIP3 OH221229 7.664 5.883 0.857 0.4888 0.6060 -0.1035 21552TIP3 H121230 7.674 5.922 0.944 0.0335 -0.2320 0.3435 21552TIP3 H221231 7.695 5.950 0.797 1.2065 1.0453 0.7296 21553TIP3 OH221232 3.725 6.362 11.775 0.3633 -0.0361 -0.8899 21553TIP3 H121233 3.757 6.285 11.729 0.2827 -1.1921 0.9138 21553TIP3 H221234 3.777 6.366 11.855 -2.5006 -0.8184 1.1868 21554TIP3 OH221235 11.603 8.685 3.720 -0.2949 0.0857 0.1872 21554TIP3 H121236 11.509 8.693 3.738 -0.7557 -0.4046 -1.7509 21554TIP3 H221237 11.613 8.595 3.686 0.7670 0.3073 -0.1155 21555TIP3 OH221238 4.297 10.748 12.002 0.4764 -0.3091 0.0078 21555TIP3 H121239 4.370 10.706 11.957 0.7471 -0.4181 0.5394 21555TIP3 H221240 4.291 10.703 12.086 0.2989 0.2201 0.2876 21556TIP3 OH221241 5.443 11.643 11.330 -0.0924 0.4303 0.5411 21556TIP3 H121242 5.437 11.699 11.408 -0.6450 0.4688 0.4752 21556TIP3 H221243 5.489 11.565 11.360 1.1966 1.1534 0.5021 21557TIP3 OH221244 10.123 2.959 9.892 0.4865 0.5320 -0.1377 21557TIP3 H121245 10.205 2.909 9.883 0.4844 0.6483 -0.8242 21557TIP3 H221246 10.065 2.922 9.826 -0.8237 -1.0834 1.7964 21558TIP3 OH221247 6.977 8.033 8.364 -0.7364 0.2430 0.3023 21558TIP3 H121248 6.983 8.071 8.276 -1.3336 2.3886 1.1214 21558TIP3 H221249 6.943 7.945 8.350 -0.3328 0.3446 -1.6465 21559TIP3 OH221250 6.028 7.202 10.351 -0.0693 0.7415 0.5134 21559TIP3 H121251 5.986 7.286 10.334 0.9277 1.2671 0.5453 21559TIP3 H221252 6.122 7.219 10.338 0.2658 -0.0654 1.6997 21560TIP3 OH221253 7.223 10.995 10.763 -0.0477 -0.5118 -0.3929 21560TIP3 H121254 7.159 10.935 10.801 -0.1588 -0.0324 0.2017 21560TIP3 H221255 7.280 10.939 10.710 0.5533 -1.3343 1.0587 21561TIP3 OH221256 8.993 0.047 9.775 -0.6372 -0.3380 0.5920 21561TIP3 H121257 9.033 0.118 9.825 -0.8593 0.0296 0.2535 21561TIP3 H221258 9.057 -0.024 9.779 -0.3201 -0.0460 0.7518 21562TIP3 OH221259 9.473 8.843 11.867 -0.5232 -0.6254 0.2579 21562TIP3 H121260 9.461 8.828 11.961 0.0389 0.9586 0.6248 21562TIP3 H221261 9.550 8.900 11.862 -0.4895 -0.7664 -1.1722 21563TIP3 OH221262 11.161 11.023 3.133 -0.0659 0.2739 0.2154 21563TIP3 H121263 11.115 11.104 3.156 0.1625 0.6557 -0.6447 21563TIP3 H221264 11.151 11.015 3.038 0.5308 -0.3251 0.1912 21564TIP3 OH221265 7.207 7.084 10.398 0.2124 -0.2442 0.1759 21564TIP3 H121266 7.171 7.003 10.361 -0.0220 -0.6701 1.2898 21564TIP3 H221267 7.132 7.141 10.410 0.1232 -0.4985 0.9225 21565TIP3 OH221268 4.277 4.636 1.303 0.0566 -0.3440 -0.5707 21565TIP3 H121269 4.268 4.728 1.326 0.5540 -0.5710 0.6303 21565TIP3 H221270 4.358 4.608 1.346 -1.1357 -1.8400 0.8693 21566TIP3 OH221271 1.647 11.576 0.832 0.3123 -0.7144 -0.7200 21566TIP3 H121272 1.629 11.549 0.742 0.5413 1.3895 -1.4525 21566TIP3 H221273 1.729 11.626 0.826 -1.4582 2.5487 -0.0340 21567TIP3 OH221274 1.378 7.307 12.667 -0.0107 -0.1405 0.4884 21567TIP3 H121275 1.397 7.329 12.758 -1.8852 0.1998 0.8341 21567TIP3 H221276 1.457 7.332 12.619 0.1137 1.9643 1.6792 21568TIP3 OH221277 0.598 9.523 2.979 0.2920 -0.3833 0.0160 21568TIP3 H121278 0.541 9.472 3.037 -2.0524 1.9903 -0.0151 21568TIP3 H221279 0.634 9.592 3.035 -0.0562 0.4736 -0.7835 21569TIP3 OH221280 9.387 0.809 1.240 0.2008 0.7449 0.1251 21569TIP3 H121281 9.373 0.886 1.185 0.1948 0.4608 -0.2746 21569TIP3 H221282 9.407 0.739 1.178 2.1395 0.8504 0.5675 21570TIP3 OH221283 10.086 6.811 1.664 -0.3397 -0.3809 -0.2183 21570TIP3 H121284 10.151 6.773 1.724 0.0245 0.5019 -0.0388 21570TIP3 H221285 10.124 6.798 1.577 0.4055 0.6999 -0.0765 21571TIP3 OH221286 9.031 3.988 0.773 0.0567 -0.3016 -0.5281 21571TIP3 H121287 9.022 3.965 0.681 0.8039 3.4541 -1.7099 21571TIP3 H221288 9.120 4.021 0.782 0.6295 -2.1767 2.0681 21572TIP3 OH221289 10.143 8.218 9.536 0.2642 -0.1742 -0.3771 21572TIP3 H121290 10.217 8.163 9.513 -1.2878 -2.0926 -1.0897 21572TIP3 H221291 10.141 8.286 9.469 0.6598 -0.8446 -1.0772 21573TIP3 OH221292 11.071 4.010 2.727 -0.2285 -0.5062 0.7013 21573TIP3 H121293 11.019 4.090 2.738 0.2367 -0.2453 1.0344 21573TIP3 H221294 11.072 3.994 2.633 0.5194 0.4446 0.5396 21574TIP3 OH221295 3.617 6.146 11.593 -0.1136 0.4667 0.1141 21574TIP3 H121296 3.672 6.119 11.519 0.4856 -2.0665 1.3852 21574TIP3 H221297 3.546 6.196 11.553 0.2323 -0.7420 -2.1682 21575TIP3 OH221298 6.208 4.298 9.275 -0.7415 0.2214 0.2278 21575TIP3 H121299 6.272 4.319 9.207 -1.8305 1.4026 -0.4902 21575TIP3 H221300 6.224 4.363 9.344 -0.0919 -0.5429 0.8197 21576TIP3 OH221301 3.120 4.327 11.597 -0.2403 0.0467 0.2125 21576TIP3 H121302 3.132 4.292 11.685 1.3370 0.1449 0.0605 21576TIP3 H221303 3.114 4.422 11.609 0.7331 0.1210 0.1568 21577TIP3 OH221304 8.698 9.410 9.115 -0.3822 0.3635 0.1693 21577TIP3 H121305 8.730 9.498 9.134 0.3756 0.2579 -0.5624 21577TIP3 H221306 8.619 9.423 9.061 -0.9153 0.6021 0.9924 21578TIP3 OH221307 7.502 10.488 8.326 0.6490 0.1202 -0.1969 21578TIP3 H121308 7.492 10.402 8.285 -0.1266 -0.3178 0.8588 21578TIP3 H221309 7.421 10.534 8.305 -0.7243 -0.8649 2.4851 21579TIP3 OH221310 0.608 9.522 0.457 0.5262 0.7711 0.2400 21579TIP3 H121311 0.589 9.477 0.374 -0.3352 -3.0769 2.3055 21579TIP3 H221312 0.525 9.518 0.505 1.5746 0.9291 2.1211 21580TIP3 OH221313 3.729 2.593 3.419 0.3263 -0.2901 -0.2162 21580TIP3 H121314 3.752 2.606 3.510 -0.3937 -1.8190 0.2276 21580TIP3 H221315 3.747 2.677 3.377 2.3248 -0.0583 0.9579 21581TIP3 OH221316 9.130 4.118 10.041 0.5148 -0.2536 -0.2029 21581TIP3 H121317 9.116 4.059 9.967 0.3150 0.1584 -0.4958 21581TIP3 H221318 9.072 4.193 10.024 2.5032 1.1718 -1.0732 21582TIP3 OH221319 10.522 5.654 11.812 -0.4556 -0.3936 -0.0558 21582TIP3 H121320 10.437 5.696 11.800 -0.2141 0.6545 1.6161 21582TIP3 H221321 10.502 5.569 11.852 -0.7002 0.0782 0.8376 21583TIP3 OH221322 4.747 1.100 10.700 0.0427 -0.2207 -0.3588 21583TIP3 H121323 4.804 1.168 10.664 0.5661 0.0445 0.9221 21583TIP3 H221324 4.800 1.056 10.765 -1.1463 -0.0825 0.7429 21584TIP3 OH221325 5.145 0.546 11.309 -0.1024 -0.0779 0.1477 21584TIP3 H121326 5.092 0.552 11.230 -0.7114 -2.7634 0.2545 21584TIP3 H221327 5.207 0.475 11.292 1.5815 1.0711 1.1172 21585TIP3 OH221328 6.730 9.153 3.641 0.2492 0.5141 0.8689 21585TIP3 H121329 6.807 9.168 3.586 -0.8402 0.1585 -0.8093 21585TIP3 H221330 6.733 9.060 3.662 -1.0515 -0.1242 -1.4035 21586TIP3 OH221331 5.493 0.753 2.581 0.1324 0.5172 -0.2513 21586TIP3 H121332 5.520 0.806 2.655 0.6611 -2.4554 1.8813 21586TIP3 H221333 5.572 0.706 2.555 -0.6740 -0.5722 -0.8203 21587TIP3 OH221334 2.041 10.689 9.966 -0.2056 0.4235 0.1901 21587TIP3 H121335 1.961 10.636 9.960 0.5521 -1.0455 2.1201 21587TIP3 H221336 2.014 10.766 10.016 -1.0001 1.2930 -1.4901 21588TIP3 OH221337 11.808 11.673 1.354 0.0128 0.2815 0.2755 21588TIP3 H121338 11.784 11.630 1.436 -1.5485 -0.5945 -0.5876 21588TIP3 H221339 11.754 11.752 1.353 0.7311 0.7866 0.5053 21589TIP3 OH221340 8.169 6.589 3.514 -0.0171 0.0645 -0.0138 21589TIP3 H121341 8.175 6.537 3.434 -1.2362 -0.9121 0.4948 21589TIP3 H221342 8.174 6.680 3.484 0.5368 -0.2928 -1.0820 21590TIP3 OH221343 11.199 10.439 12.748 -0.0667 0.0347 0.3137 21590TIP3 H121344 11.128 10.411 12.690 1.4416 -0.6268 -1.3175 21590TIP3 H221345 11.167 10.420 12.836 -2.1340 0.3526 -0.3053 21591TIP3 OH221346 9.381 3.748 10.195 0.4124 -0.1304 -0.3380 21591TIP3 H121347 9.395 3.695 10.116 -1.3331 1.1997 -1.6031 21591TIP3 H221348 9.363 3.684 10.264 -1.5547 -1.2744 -1.8077 21592TIP3 OH221349 11.376 7.530 0.455 0.3348 0.0413 -0.2024 21592TIP3 H121350 11.354 7.547 0.547 0.8079 0.9032 -0.2361 21592TIP3 H221351 11.302 7.481 0.421 0.6235 -1.2301 0.9223 21593TIP3 OH221352 7.043 4.009 12.780 -0.2432 0.7856 0.1315 21593TIP3 H121353 7.097 3.984 12.855 -0.1077 1.0188 0.1135 21593TIP3 H221354 7.094 4.077 12.736 -0.6034 1.0864 0.1774 21594TIP3 OH221355 0.195 6.242 2.383 0.0398 -0.0514 -0.2331 21594TIP3 H121356 0.171 6.157 2.419 -0.1859 -0.4722 -1.3368 21594TIP3 H221357 0.240 6.287 2.455 -0.2715 -0.9092 0.5124 21595TIP3 OH221358 6.372 7.299 9.844 1.0183 0.2224 0.3671 21595TIP3 H121359 6.404 7.361 9.909 -1.3361 1.3576 0.5465 21595TIP3 H221360 6.380 7.344 9.760 -0.4534 0.7325 0.4683 21596TIP3 OH221361 11.177 1.034 12.744 -0.5650 0.6231 0.0028 21596TIP3 H121362 11.083 1.044 12.729 -0.5399 0.5521 -0.2073 21596TIP3 H221363 11.186 1.021 12.839 -0.9009 -0.8259 -0.1367 21597TIP3 OH221364 3.857 4.677 2.659 0.1435 -0.0044 0.1425 21597TIP3 H121365 3.952 4.688 2.666 0.1721 -1.0477 1.9656 21597TIP3 H221366 3.826 4.764 2.633 1.5691 0.4292 -0.2338 21598TIP3 OH221367 9.293 7.263 2.086 -0.2262 -0.4385 -0.3074 21598TIP3 H121368 9.257 7.340 2.042 -0.9152 -0.3801 0.3321 21598TIP3 H221369 9.297 7.288 2.179 -1.2403 -1.4379 0.0325 21599TIP3 OH221370 7.300 6.795 11.166 -0.0909 0.5691 0.3964 21599TIP3 H121371 7.217 6.769 11.125 1.4115 -1.0348 -1.8755 21599TIP3 H221372 7.329 6.718 11.215 1.6944 -0.2554 -1.7767 21600TIP3 OH221373 0.426 2.420 3.587 -0.2703 0.2203 -0.4921 21600TIP3 H121374 0.415 2.450 3.497 -0.5515 0.3420 -0.4148 21600TIP3 H221375 0.508 2.461 3.616 -0.3035 0.3714 -0.6108 21601TIP3 OH221376 3.818 10.641 12.540 -0.5174 -0.3312 -0.5803 21601TIP3 H121377 3.819 10.660 12.446 1.8329 -1.2189 -0.8206 21601TIP3 H221378 3.864 10.714 12.580 -5.1685 2.3105 0.5759 21602TIP3 OH221379 6.513 10.636 12.582 -0.2169 -0.2760 -0.3974 21602TIP3 H121380 6.445 10.618 12.647 -0.2432 1.2199 0.0179 21602TIP3 H221381 6.550 10.720 12.608 0.9571 -0.4767 -1.3389 21603TIP3 OH221382 2.673 2.645 12.851 0.5927 0.4013 0.5477 21603TIP3 H121383 2.617 2.697 12.908 -0.7894 -1.4859 1.0082 21603TIP3 H221384 2.717 2.583 12.909 0.9558 -0.0227 -0.1593 21604TIP3 OH221385 10.790 9.471 2.321 0.0596 -1.2004 0.5503 21604TIP3 H121386 10.882 9.492 2.302 -0.0191 -0.5019 0.8861 21604TIP3 H221387 10.758 9.547 2.370 -1.3182 -0.3834 -1.4877 21605TIP3 OH221388 7.293 7.937 11.291 0.1553 -0.3940 0.3588 21605TIP3 H121389 7.215 7.981 11.259 -0.7501 -1.3418 1.1782 21605TIP3 H221390 7.286 7.941 11.386 0.7679 -1.0682 0.4450 21606TIP3 OH221391 0.395 9.519 4.624 -0.2761 0.5758 -0.3786 21606TIP3 H121392 0.305 9.490 4.609 0.2970 -0.6212 -1.7805 21606TIP3 H221393 0.400 9.536 4.718 -1.2425 -1.9693 0.2019 21607TIP3 OH221394 6.905 7.317 1.066 0.0555 -0.2575 0.2974 21607TIP3 H121395 6.950 7.240 1.032 -0.9230 -0.9156 0.4616 21607TIP3 H221396 6.975 7.372 1.101 0.9352 -0.2623 -1.3632 21608TIP3 OH221397 0.976 2.532 11.717 0.3385 0.1662 0.1935 21608TIP3 H121398 0.908 2.567 11.774 -0.7565 -1.1422 -0.2415 21608TIP3 H221399 1.054 2.583 11.737 -0.0363 -0.1396 2.7567 21609TIP3 OH221400 4.059 4.750 0.241 -0.1200 -0.5458 -0.4713 21609TIP3 H121401 4.010 4.811 0.297 2.0066 1.7464 -0.9407 21609TIP3 H221402 4.020 4.665 0.259 -2.3843 0.7325 1.2189 21610TIP3 OH221403 5.688 1.625 9.055 0.0047 -0.2872 0.1513 21610TIP3 H121404 5.702 1.694 8.990 2.2206 -0.5125 0.3055 21610TIP3 H221405 5.670 1.547 9.003 -2.7753 0.3770 -0.0178 21611TIP3 OH221406 1.738 2.387 2.541 0.2416 -0.2184 0.2339 21611TIP3 H121407 1.830 2.399 2.516 0.8614 -0.6735 2.1837 21611TIP3 H221408 1.727 2.292 2.547 -0.0055 -0.1369 1.1785 21612TIP3 OH221409 7.302 10.476 12.322 -0.2196 -0.1848 -0.1073 21612TIP3 H121410 7.390 10.448 12.295 -0.3041 -0.3364 -0.2299 21612TIP3 H221411 7.291 10.562 12.281 0.0428 0.0316 0.2722 21613TIP3 OH221412 3.794 3.642 12.648 0.1698 0.0328 0.4908 21613TIP3 H121413 3.841 3.593 12.716 0.1390 0.9198 1.1663 21613TIP3 H221414 3.859 3.702 12.612 0.0075 0.0332 0.1941 21614TIP3 OH221415 1.528 10.350 12.789 0.2957 0.2213 0.7078 21614TIP3 H121416 1.623 10.351 12.798 0.8760 -0.9890 -3.1380 21614TIP3 H221417 1.501 10.269 12.833 0.6549 1.5172 3.5212 21615TIP3 OH221418 0.732 1.587 3.291 0.0208 -0.0961 0.3025 21615TIP3 H121419 0.791 1.659 3.311 1.0414 -0.6964 -0.4454 21615TIP3 H221420 0.753 1.519 3.355 0.7764 -0.6435 -0.5053 21616TIP3 OH221421 0.315 9.446 10.522 -0.2527 -0.2058 0.1098 21616TIP3 H121422 0.359 9.364 10.501 0.3489 0.7178 -2.7932 21616TIP3 H221423 0.248 9.455 10.455 1.1620 2.6396 -1.1368 21617TIP3 OH221424 1.851 10.000 8.058 -0.2253 -0.8864 -0.0498 21617TIP3 H121425 1.861 10.034 7.969 0.4873 0.4865 0.5135 21617TIP3 H221426 1.757 9.986 8.069 -0.8271 2.5001 0.1748 21618TIP3 OH221427 7.806 10.391 8.275 -0.1248 -0.1820 0.1474 21618TIP3 H121428 7.776 10.317 8.327 0.4293 -0.3635 0.2227 21618TIP3 H221429 7.730 10.416 8.223 -1.2766 1.1428 2.3043 21619TIP3 OH221430 5.022 10.411 2.517 0.1466 0.2639 -0.3507 21619TIP3 H121431 5.045 10.473 2.447 2.1669 -0.5023 -0.4334 21619TIP3 H221432 5.100 10.407 2.572 -0.8887 -0.2633 1.1411 21620TIP3 OH221433 2.441 1.788 3.666 0.6311 0.1804 0.1348 21620TIP3 H121434 2.528 1.805 3.701 1.2525 -0.2999 -1.1211 21620TIP3 H221435 2.438 1.693 3.656 -0.4617 0.0773 1.1801 21621TIP3 OH221436 7.716 5.902 2.437 0.5006 -0.0284 0.3845 21621TIP3 H121437 7.739 5.812 2.415 0.1680 -0.2083 0.7510 21621TIP3 H221438 7.620 5.900 2.447 0.4463 0.4536 -0.0072 21622TIP3 OH221439 3.101 3.305 8.688 -0.3943 0.0791 0.3678 21622TIP3 H121440 3.165 3.339 8.750 1.4382 -1.4994 -0.5621 21622TIP3 H221441 3.047 3.245 8.739 0.4827 -0.4740 0.6752 21623TIP3 OH221442 10.499 0.920 3.713 0.3797 1.2621 0.3050 21623TIP3 H121443 10.413 0.914 3.670 -0.1185 -0.3335 1.4258 21623TIP3 H221444 10.533 1.005 3.685 -1.8043 2.2096 0.2653 21624TIP3 OH221445 11.401 3.738 1.562 -0.3544 0.0086 -0.1858 21624TIP3 H121446 11.484 3.762 1.521 -0.4758 0.3508 -0.2321 21624TIP3 H221447 11.351 3.696 1.493 0.1910 -1.1646 0.1153 21625TIP3 OH221448 1.082 2.792 9.585 0.6337 0.3578 -0.2655 21625TIP3 H121449 1.018 2.743 9.533 1.6723 -1.6001 0.2094 21625TIP3 H221450 1.148 2.820 9.521 0.6662 0.0678 -0.3585 21626TIP3 OH221451 6.265 11.849 12.824 0.3066 -0.1906 -0.3356 21626TIP3 H121452 6.202 11.838 12.753 0.2472 -0.4387 -0.2450 21626TIP3 H221453 6.350 11.831 12.783 0.1383 -1.8959 0.0055 21627TIP3 OH221454 6.648 10.328 11.721 0.3860 -0.7001 0.2723 21627TIP3 H121455 6.553 10.329 11.711 0.2504 1.5804 1.1611 21627TIP3 H221456 6.680 10.383 11.650 0.9030 -0.2252 0.8568 21628TIP3 OH221457 2.733 10.980 0.865 -0.3129 0.1038 0.3855 21628TIP3 H121458 2.735 10.889 0.894 1.2096 0.0934 0.3621 21628TIP3 H221459 2.808 11.020 0.909 -0.3344 1.0780 -0.4381 21629TIP3 OH221460 6.888 8.063 0.995 0.2425 0.1453 -0.0524 21629TIP3 H121461 6.840 7.981 1.005 -0.6844 0.5990 -0.6244 21629TIP3 H221462 6.826 8.122 0.951 0.5703 1.4308 1.1237 21630TIP3 OH221463 4.038 5.572 4.521 -0.5301 -0.1218 -0.1059 21630TIP3 H121464 4.083 5.538 4.598 1.3354 0.3080 -0.9480 21630TIP3 H221465 3.989 5.648 4.553 0.4012 0.1831 0.6181 21631TIP3 OH221466 10.966 4.008 3.348 0.3855 -0.0864 -0.2039 21631TIP3 H121467 11.014 4.058 3.415 0.4813 0.0356 -0.3625 21631TIP3 H221468 10.981 4.057 3.267 0.5623 -0.4312 -0.3785 21632TIP3 OH221469 2.681 8.516 8.646 -0.0171 -0.6740 0.0388 21632TIP3 H121470 2.697 8.473 8.562 -0.2147 0.0867 -0.3997 21632TIP3 H221471 2.668 8.445 8.708 2.5198 -1.3279 -0.0670 21633TIP3 OH221472 8.297 0.557 0.623 0.8616 0.1016 -0.4786 21633TIP3 H121473 8.224 0.564 0.684 -0.3591 -3.4095 -1.2842 21633TIP3 H221474 8.373 0.536 0.678 -0.0144 -2.0058 0.0271 21634TIP3 OH221475 0.494 7.848 1.361 0.5693 -0.0397 0.3162 21634TIP3 H121476 0.572 7.818 1.313 1.8720 -1.7787 3.1638 21634TIP3 H221477 0.502 7.943 1.363 -0.0743 0.2479 -3.4666 21635TIP3 OH221478 0.812 0.199 0.434 0.2642 -0.6522 -0.4258 21635TIP3 H121479 0.718 0.214 0.421 0.0382 -1.9126 -0.4768 21635TIP3 H221480 0.844 0.179 0.346 0.4231 -0.9613 -0.2982 21636TIP3 OH221481 7.729 4.695 3.782 0.1900 -0.2129 -0.6474 21636TIP3 H121482 7.778 4.778 3.776 0.3649 -0.1799 0.9197 21636TIP3 H221483 7.655 4.715 3.839 -0.2728 -0.9231 -0.9872 21637TIP3 OH221484 9.221 4.125 10.972 0.0887 0.0537 -0.0793 21637TIP3 H121485 9.258 4.037 10.965 1.9884 0.8874 -1.2646 21637TIP3 H221486 9.210 4.155 10.882 0.0369 1.2472 0.2991 21638TIP3 OH221487 3.819 4.853 4.015 -0.7962 -0.0075 0.1182 21638TIP3 H121488 3.865 4.784 3.968 1.0831 1.0216 0.3556 21638TIP3 H221489 3.730 4.820 4.025 -1.2816 -0.4727 -3.8471 21639TIP3 OH221490 10.113 4.299 12.319 -0.2444 0.1646 0.1715 21639TIP3 H121491 10.028 4.337 12.295 -1.4627 -2.1800 0.5357 21639TIP3 H221492 10.114 4.302 12.415 -0.1754 -0.3147 0.1877 21640TIP3 OH221493 0.413 5.893 12.193 -0.0590 0.4259 -0.0502 21640TIP3 H121494 0.373 5.890 12.280 -1.3553 -0.3566 -0.6419 21640TIP3 H221495 0.458 5.809 12.185 0.2908 0.6117 -0.0316 21641TIP3 OH221496 1.604 0.171 1.827 -0.5002 0.7325 0.7276 21641TIP3 H121497 1.628 0.080 1.808 -1.6452 0.5762 -0.0292 21641TIP3 H221498 1.509 0.169 1.838 -0.3631 1.5757 2.3224 21642TIP3 OH221499 3.838 1.836 1.181 0.0135 -0.2825 0.2448 21642TIP3 H121500 3.863 1.904 1.244 -0.9370 -0.2631 0.6094 21642TIP3 H221501 3.748 1.815 1.202 -0.6309 0.3519 -1.6653 21643TIP3 OH221502 7.666 3.721 12.569 -0.5609 -0.1179 -0.0911 21643TIP3 H121503 7.699 3.690 12.653 -0.4303 -0.8845 -0.4175 21643TIP3 H221504 7.660 3.816 12.579 2.3758 0.1747 -0.2390 21644TIP3 OH221505 9.021 1.834 0.920 -0.3035 -0.1016 -0.3209 21644TIP3 H121506 8.990 1.850 1.009 -3.9856 0.2019 -1.4839 21644TIP3 H221507 9.074 1.911 0.899 -0.1017 0.2378 1.2886 21645TIP3 OH221508 10.781 7.561 8.166 0.3641 0.0256 0.3739 21645TIP3 H121509 10.783 7.652 8.135 -1.2426 0.7572 2.2386 21645TIP3 H221510 10.874 7.537 8.172 0.9539 2.3330 1.9424 21646TIP3 OH221511 6.371 7.356 8.318 -0.0749 0.2175 0.5479 21646TIP3 H121512 6.438 7.290 8.337 -0.7410 -0.2047 1.5351 21646TIP3 H221513 6.420 7.438 8.306 0.8983 -0.6709 -2.1913 21647TIP3 OH221514 7.759 7.193 10.074 -0.0869 -0.6383 -0.0241 21647TIP3 H121515 7.797 7.226 10.156 -0.6426 -0.2666 0.0847 21647TIP3 H221516 7.753 7.099 10.087 -2.7698 -0.3504 1.4934 21648TIP3 OH221517 3.519 6.083 10.571 -0.4789 0.1554 -0.4626 21648TIP3 H121518 3.516 6.148 10.641 -0.1795 -0.4530 0.1287 21648TIP3 H221519 3.464 6.119 10.502 0.6137 1.6023 -0.6371 21649TIP3 OH221520 3.638 6.709 1.487 0.3917 -0.4381 -0.1088 21649TIP3 H121521 3.573 6.775 1.464 -1.6651 -1.8306 1.4161 21649TIP3 H221522 3.626 6.639 1.423 -0.9645 -1.5178 1.2708 21650TIP3 OH221523 11.763 3.120 3.709 0.0158 -0.4872 -0.8221 21650TIP3 H121524 11.680 3.165 3.723 0.5421 0.4358 -0.5199 21650TIP3 H221525 11.829 3.186 3.729 0.8577 -1.8694 1.3377 21651TIP3 OH221526 6.828 6.310 3.329 0.1800 0.1271 -0.8295 21651TIP3 H121527 6.900 6.331 3.388 -0.3431 1.7861 -0.7175 21651TIP3 H221528 6.770 6.386 3.334 -2.4856 -1.8064 0.4096 21652TIP3 OH221529 3.352 8.189 3.454 -0.7961 -0.0606 0.1973 21652TIP3 H121530 3.294 8.265 3.451 -0.6880 0.1253 1.7794 21652TIP3 H221531 3.431 8.217 3.408 -0.9453 0.6262 0.3428 21653TIP3 OH221532 1.240 11.426 10.019 0.4231 0.7230 -0.2911 21653TIP3 H121533 1.273 11.497 10.074 0.8429 0.1641 0.1983 21653TIP3 H221534 1.148 11.416 10.046 0.3474 1.1077 -0.3988 21654TIP3 OH221535 4.416 3.288 2.027 -0.0410 -0.1777 -0.0572 21654TIP3 H121536 4.390 3.380 2.035 0.5909 0.1530 -1.4468 21654TIP3 H221537 4.386 3.247 2.108 0.9307 1.5528 1.2273 21655TIP3 OH221538 1.542 2.084 10.422 -0.2486 -0.9021 0.6392 21655TIP3 H121539 1.505 2.172 10.429 1.2155 -0.2626 0.8877 21655TIP3 H221540 1.491 2.042 10.354 -0.0588 0.6693 -0.5492 21656TIP3 OH221541 3.164 10.306 3.048 -0.8352 0.6240 -0.1745 21656TIP3 H121542 3.135 10.358 2.973 0.7356 0.8554 -0.6645 21656TIP3 H221543 3.087 10.257 3.074 -1.2418 -0.0842 -2.4665 21657TIP3 OH221544 10.905 8.436 10.583 -0.0321 -0.0221 -0.0546 21657TIP3 H121545 10.858 8.480 10.512 1.0557 0.0715 -0.7389 21657TIP3 H221546 10.990 8.413 10.545 0.3635 -0.4712 1.0546 21658TIP3 OH221547 7.244 7.548 8.997 0.0999 -0.0869 -0.7706 21658TIP3 H121548 7.172 7.523 8.940 -2.4127 1.3726 1.5088 21658TIP3 H221549 7.247 7.479 9.064 -1.7320 1.5790 1.1737 21659TIP3 OH221550 9.229 5.983 1.181 0.1928 0.6967 0.2545 21659TIP3 H121551 9.212 5.897 1.219 0.5792 -0.5376 -2.1977 21659TIP3 H221552 9.294 6.022 1.240 -0.0771 -0.6064 1.4789 21660TIP3 OH221553 5.629 7.862 3.669 1.0083 0.7353 -0.1844 21660TIP3 H121554 5.640 7.925 3.741 1.9092 -0.5208 0.8304 21660TIP3 H221555 5.718 7.841 3.642 0.6976 2.1337 -2.6151 21661TIP3 OH221556 5.324 4.153 2.842 0.0039 0.2955 -0.0188 21661TIP3 H121557 5.273 4.210 2.784 -2.0946 -1.4825 -0.0568 21661TIP3 H221558 5.259 4.109 2.896 1.7087 -0.3944 1.5869 21662TIP3 OH221559 6.512 11.720 2.005 0.2556 -0.1816 -0.0673 21662TIP3 H121560 6.450 11.744 2.074 1.2517 0.2261 0.7238 21662TIP3 H221561 6.463 11.663 1.946 -1.4355 1.6587 -0.5331 21663TIP3 OH221562 6.868 5.747 3.383 -0.6905 0.1241 0.3034 21663TIP3 H121563 6.892 5.728 3.474 -0.8795 1.1145 0.5687 21663TIP3 H221564 6.841 5.839 3.384 -1.5342 -0.1014 -0.5858 21664TIP3 OH221565 11.306 0.357 10.395 0.2223 0.3062 -0.2686 21664TIP3 H121566 11.244 0.337 10.324 0.3289 -0.3386 -0.1880 21664TIP3 H221567 11.385 0.309 10.372 -0.3229 -1.4017 1.1753 21665TIP3 OH221568 10.179 4.803 9.858 0.0388 0.0011 -0.6732 21665TIP3 H121569 10.115 4.845 9.915 -0.4727 -0.4283 -0.9244 21665TIP3 H221570 10.159 4.836 9.770 0.2416 -0.0354 -0.7336 21666TIP3 OH221571 2.528 5.755 10.962 0.3429 0.1267 -0.5705 21666TIP3 H121572 2.591 5.798 11.020 0.0550 0.0509 -0.2000 21666TIP3 H221573 2.570 5.672 10.939 0.4473 0.1454 -0.4507 21667TIP3 OH221574 6.117 4.446 2.445 -0.0913 -0.5654 -0.3406 21667TIP3 H121575 6.149 4.482 2.528 -1.3073 1.2009 -0.5632 21667TIP3 H221576 6.080 4.361 2.468 0.0796 -0.3362 0.8390 21668TIP3 OH221577 9.115 6.917 11.933 -0.0398 0.2608 0.2626 21668TIP3 H121578 9.086 6.853 11.868 -0.5391 -1.3754 2.0191 21668TIP3 H221579 9.036 6.965 11.958 0.5948 3.0340 -2.3936 21669TIP3 OH221580 9.190 4.379 1.437 -0.1014 -0.4350 -0.0147 21669TIP3 H121581 9.156 4.468 1.436 0.0936 -0.3118 1.4243 21669TIP3 H221582 9.255 4.379 1.508 0.3197 -1.5749 -0.3742 21670TIP3 OH221583 0.982 7.650 9.002 -0.4169 0.6642 0.4014 21670TIP3 H121584 1.001 7.570 9.050 -1.9830 0.6421 1.0807 21670TIP3 H221585 0.923 7.699 9.060 0.1812 2.1183 -0.1663 21671TIP3 OH221586 4.763 4.877 0.186 -0.2810 0.4073 0.0517 21671TIP3 H121587 4.737 4.958 0.231 -1.6361 -0.5575 1.1153 21671TIP3 H221588 4.858 4.873 0.198 -0.4458 0.7867 1.8819 21672TIP3 OH221589 8.594 2.032 2.432 0.0499 0.3389 0.6957 21672TIP3 H121590 8.670 2.040 2.490 -0.2537 1.1307 0.9924 21672TIP3 H221591 8.614 2.090 2.358 0.5664 -0.8842 -0.1551 21673TIP3 OH221592 3.103 8.213 13.005 -0.0412 0.3924 -0.5853 21673TIP3 H121593 3.175 8.219 13.069 -0.0179 -0.2061 -0.5532 21673TIP3 H221594 3.120 8.132 12.957 -0.6786 0.2629 -0.5985 21674TIP3 OH221595 6.375 0.475 3.333 -0.0239 -0.0529 -0.1088 21674TIP3 H121596 6.303 0.436 3.383 0.6652 -0.9868 0.1621 21674TIP3 H221597 6.436 0.506 3.399 -0.3196 1.0654 -0.3304 21675TIP3 OH221598 3.151 10.846 10.572 0.3701 -0.0543 0.2923 21675TIP3 H121599 3.064 10.827 10.536 0.9859 -1.7455 -0.3979 21675TIP3 H221600 3.203 10.869 10.495 0.4636 1.3573 0.7531 21676TIP3 OH221601 7.245 10.011 8.147 -0.1971 0.0179 -0.5784 21676TIP3 H121602 7.165 10.005 8.096 -1.7173 -0.7329 1.7179 21676TIP3 H221603 7.266 9.921 8.171 -0.3287 0.4190 1.1972 21677TIP3 OH221604 5.066 6.834 2.563 -0.2149 1.2920 0.3775 21677TIP3 H121605 5.024 6.835 2.648 -0.7563 1.0890 0.1164 21677TIP3 H221606 5.159 6.848 2.582 0.6246 -3.7678 1.5431 21678TIP3 OH221607 4.435 0.277 8.282 -0.2551 -0.2907 0.0631 21678TIP3 H121608 4.529 0.290 8.273 -0.1720 0.0099 1.2530 21678TIP3 H221609 4.415 0.205 8.223 0.2645 1.3045 -2.1996 21679TIP3 OH221610 8.314 11.232 8.870 -0.3042 -0.6286 0.0654 21679TIP3 H121611 8.233 11.241 8.921 -1.9477 1.7073 -2.7020 21679TIP3 H221612 8.290 11.173 8.798 -0.5310 2.2093 -2.3376 21680TIP3 OH221613 8.667 9.407 4.314 0.7850 0.1631 0.3730 21680TIP3 H121614 8.584 9.452 4.301 1.8875 2.1345 -0.2391 21680TIP3 H221615 8.721 9.469 4.362 2.5922 -0.2086 -1.0449 21681TIP3 OH221616 5.726 0.587 1.223 0.2635 -0.3562 -0.4033 21681TIP3 H121617 5.784 0.663 1.211 -2.1354 1.9106 1.1308 21681TIP3 H221618 5.643 0.625 1.253 -2.2081 -3.3260 -2.7524 21682TIP3 OH221619 3.942 2.895 9.288 0.9254 0.7585 -0.7225 21682TIP3 H121620 3.975 2.829 9.350 -0.4797 0.2526 -0.4768 21682TIP3 H221621 3.937 2.976 9.339 -1.1434 0.1402 0.1880 21683TIP3 OH221622 6.632 8.403 12.402 0.2399 -0.1193 0.5202 21683TIP3 H121623 6.712 8.442 12.367 0.6311 -0.1102 1.4049 21683TIP3 H221624 6.658 8.367 12.487 -0.3255 -1.5182 0.1265 21684TIP3 OH221625 0.415 8.846 11.131 0.6882 0.2556 0.2807 21684TIP3 H121626 0.370 8.814 11.053 1.0557 0.0263 0.1562 21684TIP3 H221627 0.413 8.941 11.123 -1.4102 0.3537 1.2102 21685TIP3 OH221628 6.890 0.408 4.189 0.0055 -0.5530 0.2212 21685TIP3 H121629 6.821 0.348 4.218 0.9447 -2.4744 -1.2990 21685TIP3 H221630 6.961 0.396 4.253 -0.5125 0.4084 1.0042 21686TIP3 OH221631 6.104 6.584 4.106 -0.2068 0.0311 0.5742 21686TIP3 H121632 6.150 6.647 4.162 0.6106 -0.7021 0.7550 21686TIP3 H221633 6.019 6.624 4.088 -0.7048 0.0761 2.7792 21687TIP3 OH221634 1.223 9.988 10.570 -0.0598 0.4228 -0.1310 21687TIP3 H121635 1.188 9.921 10.630 0.7672 -0.3205 -0.4521 21687TIP3 H221636 1.219 10.069 10.621 -2.2468 0.4006 -0.1642 21688TIP3 OH221637 9.839 6.142 11.247 0.4298 -0.3685 -0.0325 21688TIP3 H121638 9.838 6.221 11.302 1.2541 -0.1953 -0.2451 21688TIP3 H221639 9.882 6.076 11.301 -1.4552 -1.0952 0.6641 21689TIP3 OH221640 3.487 1.028 3.277 -0.4516 -0.2581 0.2529 21689TIP3 H121641 3.579 1.009 3.259 -0.4278 -0.6006 0.7023 21689TIP3 H221642 3.482 1.034 3.372 -0.8992 -0.2825 0.2337 21690TIP3 OH221643 3.783 8.743 2.158 0.5036 -0.1524 0.5947 21690TIP3 H121644 3.833 8.668 2.192 0.6602 -0.6841 -0.7611 21690TIP3 H221645 3.777 8.803 2.232 2.4280 -0.4563 1.0466 21691TIP3 OH221646 0.690 1.956 2.884 0.3160 -0.3601 0.3474 21691TIP3 H121647 0.679 1.933 2.791 -0.1615 -1.2049 0.6050 21691TIP3 H221648 0.664 1.878 2.931 0.4905 0.0918 1.2079 21692TIP3 OH221649 10.660 1.615 11.331 -0.2955 -0.3179 0.5820 21692TIP3 H121650 10.727 1.673 11.294 0.0086 -1.4822 -0.7526 21692TIP3 H221651 10.606 1.673 11.385 1.0197 0.8814 0.6754 21693TIP3 OH221652 10.472 5.160 10.323 -0.1868 0.9997 -0.5389 21693TIP3 H121653 10.431 5.078 10.349 0.6918 1.1635 1.5866 21693TIP3 H221654 10.405 5.227 10.339 -0.7233 0.7642 -1.7669 21694TIP3 OH221655 5.065 8.528 12.530 0.6293 0.1859 0.4580 21694TIP3 H121656 5.142 8.504 12.582 0.8474 1.8933 0.9792 21694TIP3 H221657 5.020 8.445 12.514 1.8224 -0.6679 1.3422 21695TIP3 OH221658 6.592 4.153 3.015 -0.2879 0.0590 0.5888 21695TIP3 H121659 6.664 4.090 3.026 -1.4972 -1.3210 0.8362 21695TIP3 H221660 6.519 4.101 2.983 -1.0977 1.5087 -0.0081 21696TIP3 OH221661 3.052 10.563 3.892 0.0221 -0.4281 0.1803 21696TIP3 H121662 3.043 10.468 3.886 1.6719 -0.5442 -0.9681 21696TIP3 H221663 2.982 10.598 3.837 -0.5477 -0.9712 0.5525 21697TIP3 OH221664 5.680 7.899 12.444 0.2098 0.2476 0.3582 21697TIP3 H121665 5.592 7.871 12.471 -0.4658 -0.8104 -2.5521 21697TIP3 H221666 5.691 7.985 12.483 -2.2299 0.4936 0.6634 21698TIP3 OH221667 4.500 7.795 8.736 0.0512 0.0165 -0.2578 21698TIP3 H121668 4.557 7.722 8.712 0.2087 0.4876 -1.4077 21698TIP3 H221669 4.539 7.871 8.692 -1.2835 0.4064 -0.8046 21699TIP3 OH221670 0.965 2.535 12.492 -0.3812 0.1749 -0.0653 21699TIP3 H121671 0.948 2.509 12.401 -0.9788 -0.0936 0.1202 21699TIP3 H221672 1.056 2.566 12.491 -0.4277 0.3025 -0.7819 21700TIP3 OH221673 11.411 3.112 10.865 -0.6729 -0.1521 -0.2483 21700TIP3 H121674 11.478 3.175 10.839 1.3765 -1.6220 1.1061 21700TIP3 H221675 11.407 3.120 10.960 -2.3904 -0.1934 -0.2906 21701TIP3 OH221676 4.708 6.608 10.655 0.1413 0.0268 0.3333 21701TIP3 H121677 4.690 6.561 10.574 3.2482 0.1616 -0.5908 21701TIP3 H221678 4.745 6.542 10.714 0.6837 0.4996 0.5331 21702TIP3 OH221679 2.040 0.785 10.663 0.4277 0.5484 -0.2573 21702TIP3 H121680 1.955 0.743 10.667 -1.3993 3.9665 3.0575 21702TIP3 H221681 2.094 0.736 10.726 -0.6812 1.1923 1.2483 21703TIP3 OH221682 0.424 0.890 12.890 0.2139 0.1819 0.4242 21703TIP3 H121683 0.514 0.875 12.916 0.5880 1.8657 0.2262 21703TIP3 H221684 0.413 0.841 12.808 0.5177 -1.1053 1.1304 21704TIP3 OH221685 10.862 9.228 3.618 -0.0002 0.6273 -0.1910 21704TIP3 H121686 10.897 9.175 3.547 0.7464 0.0444 0.5867 21704TIP3 H221687 10.866 9.318 3.585 2.7710 0.6771 0.0221 21705TIP3 OH221688 0.940 8.867 10.761 0.6602 -0.5039 0.4224 21705TIP3 H121689 1.033 8.868 10.784 1.0687 0.8600 -1.1618 21705TIP3 H221690 0.937 8.831 10.673 -0.0045 2.0011 -0.6434 21706TIP3 OH221691 3.106 4.469 2.348 -0.2635 0.0988 -0.6614 21706TIP3 H121692 3.076 4.380 2.368 -1.0084 0.7685 1.4301 21706TIP3 H221693 3.166 4.490 2.420 -0.2475 1.3681 -1.0296 21707TIP3 OH221694 4.887 7.231 10.985 0.0439 -0.6542 -0.1778 21707TIP3 H121695 4.882 7.291 10.911 -1.5955 -0.4444 0.0688 21707TIP3 H221696 4.910 7.147 10.947 1.3538 -0.1131 -0.6484 21708TIP3 OH221697 9.434 10.330 12.090 0.9922 -0.6103 0.4893 21708TIP3 H121698 9.424 10.339 11.995 -1.2187 -0.6429 0.6560 21708TIP3 H221699 9.452 10.237 12.104 0.9673 -0.6701 0.1195 21709TIP3 OH221700 2.951 3.309 2.283 -0.3282 0.4480 0.2457 21709TIP3 H121701 2.958 3.399 2.316 0.6185 0.3338 0.4042 21709TIP3 H221702 3.042 3.281 2.273 -0.5837 0.1477 -1.5782 21710TIP3 OH221703 3.852 1.068 7.936 0.1302 -0.7216 0.2843 21710TIP3 H121704 3.759 1.089 7.940 0.0775 -1.0019 0.5718 21710TIP3 H221705 3.896 1.153 7.930 -0.0677 -0.4925 1.7495 21711TIP3 OH221706 4.658 7.010 4.572 0.3221 -0.0735 -0.1575 21711TIP3 H121707 4.721 7.080 4.588 0.2305 0.3305 -1.4787 21711TIP3 H221708 4.588 7.051 4.522 -1.1451 -0.4565 1.4918 21712TIP3 OH221709 0.776 4.803 11.834 0.6096 0.5978 -0.1382 21712TIP3 H121710 0.728 4.775 11.912 1.0876 -2.1567 -0.7036 21712TIP3 H221711 0.766 4.730 11.773 2.2147 1.6512 -1.7632 21713TIP3 OH221712 11.602 3.223 0.579 -0.2926 -0.1209 -0.4018 21713TIP3 H121713 11.615 3.284 0.506 1.3033 -0.3175 -0.3003 21713TIP3 H221714 11.518 3.181 0.559 -1.0896 1.5685 -0.8400 21714TIP3 OH221715 0.316 8.462 2.270 -0.2121 0.1080 0.0570 21714TIP3 H121716 0.325 8.448 2.176 0.8960 -0.4287 0.2279 21714TIP3 H221717 0.293 8.376 2.305 -0.5036 0.2796 0.3015 21715TIP3 OH221718 9.508 1.103 0.089 0.0356 -0.1713 -0.2139 21715TIP3 H121719 9.509 1.190 0.049 0.8801 0.4133 1.0241 21715TIP3 H221720 9.433 1.059 0.049 -0.2263 1.0144 -1.0818 21716TIP3 OH221721 5.020 11.447 1.209 0.0808 -0.0550 -0.2639 21716TIP3 H121722 5.052 11.485 1.127 1.6640 -0.5922 0.0698 21716TIP3 H221723 4.997 11.523 1.263 0.3723 0.3416 -0.6867 21717TIP3 OH221724 11.812 3.697 11.429 0.2435 -0.1055 0.2489 21717TIP3 H121725 11.870 3.762 11.390 1.5078 0.6325 3.0684 21717TIP3 H221726 11.839 3.614 11.390 1.2847 0.5817 -0.5400 21718TIP3 OH221727 9.894 5.330 2.475 0.4212 -0.0347 0.5148 21718TIP3 H121728 9.918 5.273 2.548 -0.1069 1.0447 1.5617 21718TIP3 H221729 9.801 5.314 2.461 0.4352 0.0440 0.3269 21719TIP3 OH221730 10.292 10.265 8.189 0.0469 0.0651 -0.2983 21719TIP3 H121731 10.360 10.246 8.124 -0.7294 0.8532 -1.3764 21719TIP3 H221732 10.210 10.256 8.141 -0.5274 1.2714 0.4224 21720TIP3 OH221733 5.881 8.745 2.406 -0.2843 -0.2063 0.6085 21720TIP3 H121734 5.812 8.679 2.408 0.8378 -1.4598 -0.1359 21720TIP3 H221735 5.918 8.738 2.317 2.2097 -1.1356 1.6191 21721TIP3 OH221736 6.024 7.079 9.626 -0.8162 -0.8618 -0.2003 21721TIP3 H121737 5.946 7.129 9.603 -1.8214 -1.6666 1.2509 21721TIP3 H221738 6.025 7.006 9.565 0.4744 0.6512 -2.1148 21722TIP3 OH221739 7.588 5.491 10.951 -0.4274 0.2438 -0.0056 21722TIP3 H121740 7.552 5.420 10.898 -3.2799 1.9384 -0.5505 21722TIP3 H221741 7.649 5.536 10.892 -0.9048 0.0328 -0.6756 21723TIP3 OH221742 2.152 10.192 1.502 0.6256 -0.2580 -0.0694 21723TIP3 H121743 2.074 10.186 1.558 -0.5877 -0.6653 -1.7341 21723TIP3 H221744 2.146 10.116 1.444 2.7819 -0.8114 0.3597 21724TIP3 OH221745 3.953 0.977 0.646 -0.3601 -0.1212 -0.3367 21724TIP3 H121746 3.937 1.010 0.735 -1.1107 -1.6811 0.1520 21724TIP3 H221747 3.907 0.893 0.643 0.2702 -0.4520 -1.9706 21725TIP3 OH221748 11.161 8.155 2.244 0.3685 -0.0616 -0.4650 21725TIP3 H121749 11.206 8.071 2.251 1.3180 0.4983 0.5057 21725TIP3 H221750 11.150 8.169 2.150 1.8101 -0.4612 -0.7204 21726TIP3 OH221751 11.352 8.011 0.884 0.4332 -0.3286 -0.0585 21726TIP3 H121752 11.278 7.967 0.844 -1.2354 1.2632 1.0703 21726TIP3 H221753 11.388 8.067 0.815 -0.2126 -0.1866 -0.2806 21727TIP3 OH221754 9.814 4.817 11.542 0.3600 0.0624 -0.0906 21727TIP3 H121755 9.770 4.764 11.476 -0.0137 1.3248 -0.8870 21727TIP3 H221756 9.865 4.880 11.493 0.0909 1.0213 0.8109 21728TIP3 OH221757 2.138 3.118 2.308 -0.0836 -0.1574 0.1325 21728TIP3 H121758 2.061 3.113 2.365 0.1419 -0.8822 0.3873 21728TIP3 H221759 2.103 3.141 2.222 -0.8458 -2.4718 -0.2397 21729TIP3 OH221760 6.698 9.940 2.049 -0.1057 -0.0236 -0.0957 21729TIP3 H121761 6.756 9.865 2.060 -0.8757 -0.8338 -1.3291 21729TIP3 H221762 6.610 9.903 2.044 -0.6849 1.1175 0.9460 21730TIP3 OH221763 8.170 7.219 1.070 -0.1382 -0.4640 -0.0207 21730TIP3 H121764 8.184 7.169 1.151 -1.3418 -2.1259 -0.7925 21730TIP3 H221765 8.233 7.291 1.076 -1.0773 0.2561 3.0008 21731TIP3 OH221766 4.242 0.623 11.399 0.3929 -0.3250 -0.6723 21731TIP3 H121767 4.286 0.541 11.376 -1.0280 -1.8362 1.6303 21731TIP3 H221768 4.313 0.687 11.401 2.1182 -2.1292 0.4378 21732TIP3 OH221769 5.095 7.494 10.614 0.1577 -0.1773 0.2259 21732TIP3 H121770 5.084 7.529 10.702 2.1375 -2.4081 1.4634 21732TIP3 H221771 5.008 7.463 10.590 -0.6731 1.5464 0.8342 21733TIP3 OH221772 0.460 2.327 10.497 0.1925 -0.4167 -0.7237 21733TIP3 H121773 0.509 2.409 10.502 -1.1521 0.5423 -2.3585 21733TIP3 H221774 0.398 2.331 10.570 0.6849 -0.3744 -0.3032 21734TIP3 OH221775 2.313 9.198 9.006 0.0695 0.0997 -0.0429 21734TIP3 H121776 2.400 9.174 8.974 -0.3323 -1.8560 0.2214 21734TIP3 H221777 2.281 9.262 8.941 0.7963 -0.9013 -1.4474 21735TIP3 OH221778 3.944 5.394 10.452 -0.0332 -0.1411 -0.3904 21735TIP3 H121779 3.874 5.459 10.459 0.9685 0.8676 0.8625 21735TIP3 H221780 3.931 5.353 10.367 -2.3682 -0.2508 -0.0312 21736TIP3 OH221781 4.177 5.888 2.082 -0.3941 -0.7076 -0.0142 21736TIP3 H121782 4.175 5.895 2.177 1.7051 0.0886 0.0388 21736TIP3 H221783 4.228 5.809 2.064 0.6704 0.0537 -0.4370 21737TIP3 OH221784 3.587 5.714 1.418 -0.2106 1.0407 -0.2230 21737TIP3 H121785 3.619 5.748 1.501 0.8431 -1.6189 0.5580 21737TIP3 H221786 3.567 5.792 1.366 0.9028 2.7846 1.8255 21738TIP3 OH221787 11.407 3.802 3.615 -0.6964 0.3251 0.1259 21738TIP3 H121788 11.502 3.801 3.602 -0.6315 -0.8260 0.5329 21738TIP3 H221789 11.394 3.845 3.699 -0.6341 1.5841 -0.4915 21739TIP3 OH221790 3.349 7.001 4.616 0.0467 -0.1496 0.4268 21739TIP3 H121791 3.443 7.002 4.601 -0.2098 1.2762 -1.4030 21739TIP3 H221792 3.329 6.909 4.636 1.4829 -1.0261 -1.7336 21740TIP3 OH221793 0.598 3.273 3.337 0.4286 0.2786 0.1430 21740TIP3 H121794 0.578 3.269 3.244 1.7879 1.1508 -0.2076 21740TIP3 H221795 0.523 3.317 3.376 -0.8464 -1.3981 -0.2800 21741TIP3 OH221796 6.788 4.298 3.255 -0.6833 0.4126 -0.5301 21741TIP3 H121797 6.837 4.378 3.273 1.3744 -0.8070 -0.3257 21741TIP3 H221798 6.824 4.265 3.172 1.0568 -2.0119 1.0361 21742TIP3 OH221799 2.106 1.018 11.553 -0.2945 0.0334 -0.3222 21742TIP3 H121800 2.021 0.973 11.549 0.6980 -1.8240 -2.9432 21742TIP3 H221801 2.128 1.018 11.646 -2.4596 -0.8259 0.2528 21743TIP3 OH221802 9.708 8.124 9.797 0.4242 0.4924 -0.1841 21743TIP3 H121803 9.637 8.091 9.853 0.0660 0.5842 -0.5808 21743TIP3 H221804 9.675 8.114 9.708 0.3636 1.7698 -0.3259 21744TIP3 OH221805 11.440 1.585 12.501 0.2510 -0.4088 0.9295 21744TIP3 H121806 11.347 1.579 12.479 0.3459 -0.0974 0.4213 21744TIP3 H221807 11.441 1.594 12.596 -0.3674 1.9477 0.7799 21745TIP3 OH221808 10.392 2.833 0.776 0.0245 0.1992 -0.4939 21745TIP3 H121809 10.341 2.781 0.714 1.1510 -0.0660 -1.2468 21745TIP3 H221810 10.398 2.779 0.854 -0.0101 -0.1908 -0.7602 21746TIP3 OH221811 0.947 6.858 11.648 0.3654 0.1879 -0.5706 21746TIP3 H121812 1.039 6.840 11.627 0.6651 2.2212 -1.2278 21746TIP3 H221813 0.949 6.884 11.740 0.6034 0.9977 -0.7910 21747TIP3 OH221814 5.284 5.934 0.192 -0.1396 0.9474 0.8085 21747TIP3 H121815 5.309 5.989 0.267 1.4570 1.2016 0.1294 21747TIP3 H221816 5.364 5.887 0.170 -0.9646 -0.1490 0.1021 21748TIP3 OH221817 6.654 11.683 12.374 -0.2988 1.1039 -0.5605 21748TIP3 H121818 6.624 11.741 12.305 0.2269 0.3901 -1.4046 21748TIP3 H221819 6.675 11.601 12.330 -0.9067 0.2975 0.5836 21749TIP3 OH221820 10.523 4.752 2.259 0.2180 -0.0833 0.1328 21749TIP3 H121821 10.515 4.736 2.165 1.2303 -1.4070 0.2556 21749TIP3 H221822 10.552 4.843 2.265 -1.4200 0.5571 -0.7437 21750TIP3 OH221823 5.984 1.563 9.055 -0.8071 -0.1982 0.0748 21750TIP3 H121824 5.906 1.594 9.100 -1.8000 -1.7558 -0.4978 21750TIP3 H221825 5.968 1.581 8.962 0.5919 1.6554 0.1339 21751TIP3 OH221826 5.763 5.869 9.370 0.1477 0.3369 -0.2838 21751TIP3 H121827 5.721 5.949 9.402 -1.0821 -0.0678 -0.8177 21751TIP3 H221828 5.748 5.805 9.439 -1.3016 -0.1617 -1.0220 21752TIP3 OH221829 11.557 9.191 1.219 0.2014 -0.6934 -0.6182 21752TIP3 H121830 11.606 9.172 1.299 0.7037 1.2138 -0.4307 21752TIP3 H221831 11.525 9.105 1.190 0.4938 -1.5091 1.2906 21753TIP3 OH221832 2.883 8.829 2.061 0.2100 -0.2885 0.4774 21753TIP3 H121833 2.841 8.843 1.976 0.1021 -0.5696 0.4822 21753TIP3 H221834 2.823 8.769 2.107 -0.1521 0.5076 1.0658 21754TIP3 OH221835 1.014 9.049 0.175 -0.4103 0.2115 -0.2988 21754TIP3 H121836 1.064 9.079 0.098 -0.8109 -0.3881 -0.8027 21754TIP3 H221837 1.028 8.955 0.177 -3.8415 -0.5066 -2.2257 21755TIP3 OH221838 6.445 10.247 8.957 -0.6311 0.6623 -0.9390 21755TIP3 H121839 6.393 10.190 9.014 -1.3954 1.8123 -0.4417 21755TIP3 H221840 6.533 10.247 8.995 -0.6198 -0.1717 -0.9519 21756TIP3 OH221841 11.121 8.722 0.366 0.3009 0.5027 -0.5528 21756TIP3 H121842 11.141 8.798 0.420 -2.5822 -0.4570 2.1379 21756TIP3 H221843 11.185 8.656 0.393 -1.2377 -0.0425 2.1080 21757TIP3 OH221844 2.072 11.299 11.268 -0.8474 0.0961 0.0270 21757TIP3 H121845 2.015 11.296 11.345 -1.1758 2.5391 -0.0368 21757TIP3 H221846 2.098 11.391 11.261 0.6670 -0.4004 -1.7280 21758TIP3 OH221847 4.212 10.935 12.655 -0.0618 -0.0888 0.5660 21758TIP3 H121848 4.187 11.011 12.603 0.4280 -0.1240 0.2669 21758TIP3 H221849 4.172 10.861 12.610 -1.3773 0.0766 1.4211 21759TIP3 OH221850 10.745 4.741 9.819 0.6299 0.2265 0.6145 21759TIP3 H121851 10.674 4.681 9.799 0.2215 0.7672 0.4260 21759TIP3 H221852 10.799 4.742 9.740 -1.2461 2.7413 -0.7803 21760TIP3 OH221853 5.885 2.887 3.071 -0.6961 0.1537 0.2211 21760TIP3 H121854 5.826 2.931 3.132 -0.3396 -0.0261 0.7002 21760TIP3 H221855 5.877 2.937 2.990 1.6899 2.8550 1.4686 21761TIP3 OH221856 8.473 10.498 9.607 -0.2843 0.0704 -0.1749 21761TIP3 H121857 8.460 10.446 9.686 0.8863 0.1404 0.0662 21761TIP3 H221858 8.535 10.447 9.555 -0.4115 0.4303 -0.6878 21762TIP3 OH221859 4.363 1.389 12.498 -0.5373 -0.4858 0.1095 21762TIP3 H121860 4.275 1.369 12.529 -0.6245 -1.0302 -0.4760 21762TIP3 H221861 4.369 1.485 12.505 -1.9015 -0.2224 -1.6946 21763TIP3 OH221862 3.068 7.537 10.640 -0.4475 -0.1929 -0.2418 21763TIP3 H121863 3.029 7.544 10.552 0.7251 -0.6703 -0.8294 21763TIP3 H221864 2.994 7.549 10.700 -1.2776 0.1495 -1.2878 21764TIP3 OH221865 6.023 0.959 3.271 -0.1285 0.2568 0.3841 21764TIP3 H121866 6.118 0.961 3.265 -0.1738 1.4520 -0.5873 21764TIP3 H221867 5.995 0.910 3.194 -0.3318 2.2401 -0.8804 21765TIP3 OH221868 3.961 1.662 2.522 0.2236 0.2826 -0.2221 21765TIP3 H121869 3.893 1.687 2.459 -0.4377 0.5985 0.5953 21765TIP3 H221870 3.929 1.696 2.606 0.9495 -0.3794 0.3320 21766TIP3 OH221871 1.368 4.942 7.979 -0.2988 -0.0055 -0.0007 21766TIP3 H121872 1.323 4.907 8.055 0.8678 -1.3375 0.1189 21766TIP3 H221873 1.400 4.865 7.932 -2.2162 0.6898 -2.6540 21767TIP3 OH221874 2.471 4.824 2.631 0.0181 -0.0351 -0.3430 21767TIP3 H121875 2.497 4.896 2.573 -1.4178 -0.0768 -1.0723 21767TIP3 H221876 2.401 4.779 2.583 1.6075 -2.6103 -0.3994 21768TIP3 OH221877 8.993 5.574 1.223 0.5260 0.7335 -0.4392 21768TIP3 H121878 9.036 5.585 1.308 0.0740 -1.5430 0.1469 21768TIP3 H221879 8.953 5.658 1.205 -1.0081 0.7554 2.5500 21769TIP3 OH221880 4.085 7.368 12.603 0.2677 0.2634 -0.3922 21769TIP3 H121881 4.062 7.304 12.535 -1.1341 0.8505 -0.4855 21769TIP3 H221882 4.035 7.341 12.680 -1.3820 1.9484 -0.7982 21770TIP3 OH221883 7.712 1.913 0.963 -0.6443 0.0913 -0.0465 21770TIP3 H121884 7.720 1.912 1.059 1.7343 1.6951 -0.1382 21770TIP3 H221885 7.756 1.833 0.934 -0.0075 0.3598 0.1599 21771TIP3 OH221886 8.669 6.416 9.110 -0.2877 0.4960 -0.1856 21771TIP3 H121887 8.706 6.426 9.022 0.0387 -0.5467 -0.1872 21771TIP3 H221888 8.745 6.403 9.167 -0.5257 0.5616 0.1519 21772TIP3 OH221889 7.522 3.931 11.921 0.8446 -0.0950 -0.1378 21772TIP3 H121890 7.483 4.012 11.954 0.4735 -1.0099 1.8075 21772TIP3 H221891 7.612 3.933 11.954 1.0832 -0.1057 -0.7826 21773TIP3 OH221892 1.011 3.075 1.628 0.2503 -0.0932 0.0254 21773TIP3 H121893 0.966 3.151 1.665 0.3366 0.2094 -0.4842 21773TIP3 H221894 0.941 3.022 1.590 0.3401 0.5020 -0.9902 21774TIP3 OH221895 4.456 4.640 12.554 0.6300 0.6669 0.8271 21774TIP3 H121896 4.485 4.569 12.497 0.4051 1.1976 0.0295 21774TIP3 H221897 4.484 4.720 12.508 -0.1301 1.1187 1.1413 21775TIP3 OH221898 11.087 1.768 3.082 -0.0918 0.7074 -0.1019 21775TIP3 H121899 11.175 1.798 3.105 -0.0749 -0.9285 2.3023 21775TIP3 H221900 11.028 1.820 3.136 -0.4064 0.0699 0.1845 21776TIP3 OH221901 4.511 2.350 12.962 -0.4399 0.0046 0.6091 21776TIP3 H121902 4.594 2.331 13.005 -0.2497 1.3327 0.8729 21776TIP3 H221903 4.531 2.423 12.903 -1.0817 -0.6743 -0.4724 21777TIP3 OH221904 6.995 9.129 10.326 -0.1368 0.1342 -0.2782 21777TIP3 H121905 7.010 9.142 10.232 -1.2354 0.5841 -0.4055 21777TIP3 H221906 6.982 9.217 10.360 0.4590 -0.0124 0.3430 21778TIP3 OH221907 8.193 4.882 8.369 -0.0183 0.8907 -0.4626 21778TIP3 H121908 8.155 4.797 8.351 1.5954 0.0316 0.0008 21778TIP3 H221909 8.176 4.933 8.289 -2.2589 0.6615 -0.1976 21779TIP3 OH221910 3.170 8.074 12.326 0.6856 -0.3523 -0.4866 21779TIP3 H121911 3.226 7.997 12.317 1.3387 0.1548 -0.9632 21779TIP3 H221912 3.144 8.075 12.418 0.1996 -1.4509 -0.6030 21780TIP3 OH221913 2.225 4.681 9.878 -0.2052 0.0940 0.3283 21780TIP3 H121914 2.177 4.600 9.897 1.3217 -0.6552 1.1997 21780TIP3 H221915 2.172 4.725 9.811 -1.2863 -1.4175 0.1284 21781TIP3 OH221916 7.206 2.487 1.013 0.1324 -0.2758 -0.4275 21781TIP3 H121917 7.156 2.466 0.934 1.3918 0.6324 -1.5030 21781TIP3 H221918 7.274 2.547 0.984 0.7140 -0.0082 1.3405 21782TIP3 OH221919 11.106 1.770 4.673 -0.1992 -0.0496 0.3176 21782TIP3 H121920 11.182 1.801 4.721 0.3007 0.2060 -0.6176 21782TIP3 H221921 11.130 1.683 4.641 -0.1880 0.1462 -0.2176 21783TIP3 OH221922 8.424 8.233 0.199 0.2538 0.0928 -0.2928 21783TIP3 H121923 8.347 8.178 0.215 -0.1140 0.4149 -0.8784 21783TIP3 H221924 8.441 8.223 0.105 -0.9764 2.3954 -0.8504 21784TIP3 OH221925 1.740 1.515 12.486 -0.2069 0.2015 -0.3659 21784TIP3 H121926 1.792 1.471 12.419 -0.3491 1.6464 -1.4739 21784TIP3 H221927 1.652 1.480 12.475 -0.0804 -0.1013 -0.4412 21785TIP3 OH221928 8.250 8.676 4.520 -0.0661 -0.1369 -0.1084 21785TIP3 H121929 8.227 8.756 4.474 -0.1828 -1.2965 -2.1485 21785TIP3 H221930 8.230 8.694 4.612 0.1642 2.2357 -0.4789 21786TIP3 OH221931 5.273 8.403 9.326 -0.2083 0.7534 0.0398 21786TIP3 H121932 5.276 8.319 9.281 1.4272 -0.3983 2.1322 21786TIP3 H221933 5.323 8.462 9.270 0.7343 -0.3158 -0.2909 21787TIP3 OH221934 7.262 0.800 11.024 0.4505 -0.0642 0.2152 21787TIP3 H121935 7.182 0.842 10.993 0.1944 -1.5336 -1.2849 21787TIP3 H221936 7.309 0.776 10.944 2.4535 0.8368 1.0685 21788TIP3 OH221937 0.781 10.427 9.668 -0.1593 0.0232 0.0262 21788TIP3 H121938 0.817 10.352 9.716 1.9533 0.8578 -0.1896 21788TIP3 H221939 0.746 10.484 9.736 -1.4771 -0.9421 0.2150 21789TIP3 OH221940 7.630 0.576 1.767 0.2680 -0.1228 0.4460 21789TIP3 H121941 7.554 0.568 1.824 -1.3213 -0.7655 -1.6359 21789TIP3 H221942 7.631 0.494 1.717 2.3392 -0.1123 0.4114 21790TIP3 OH221943 4.560 8.097 3.239 -0.0064 -0.3996 -0.6691 21790TIP3 H121944 4.498 8.166 3.260 -1.1502 -1.3699 -0.7748 21790TIP3 H221945 4.640 8.122 3.286 -0.7386 0.4106 0.1862 21791TIP3 OH221946 6.925 2.148 11.130 0.4714 0.3270 -0.0910 21791TIP3 H121947 6.837 2.125 11.098 -0.3349 1.5241 1.1433 21791TIP3 H221948 6.936 2.096 11.209 0.1840 1.3458 0.6386 21792TIP3 OH221949 1.430 3.084 2.733 -0.3879 0.1674 -0.3469 21792TIP3 H121950 1.385 3.151 2.681 2.0714 1.8427 -0.4620 21792TIP3 H221951 1.368 3.064 2.803 -2.3248 0.4906 -1.8659 21793TIP3 OH221952 7.011 6.342 1.397 -0.2283 0.0370 -0.5387 21793TIP3 H121953 7.053 6.428 1.392 0.9573 -0.5608 -1.2061 21793TIP3 H221954 7.015 6.319 1.490 1.3142 -0.1675 -0.6292 21794TIP3 OH221955 6.708 0.640 10.668 0.0772 -0.1427 0.2433 21794TIP3 H121956 6.643 0.689 10.618 0.7867 0.5265 -0.0436 21794TIP3 H221957 6.657 0.574 10.715 -0.6500 -0.6219 -1.1414 21795TIP3 OH221958 5.735 11.659 0.842 -0.3272 0.1860 0.4407 21795TIP3 H121959 5.650 11.703 0.853 0.1512 0.9653 1.1506 21795TIP3 H221960 5.765 11.642 0.931 0.8752 1.1599 0.2487 21796TIP3 OH221961 2.645 5.240 11.136 0.3272 -0.1567 0.4095 21796TIP3 H121962 2.637 5.145 11.121 2.7912 -0.2140 -1.1216 21796TIP3 H221963 2.695 5.247 11.218 1.6380 -0.2599 -0.3580 21797TIP3 OH221964 5.482 9.472 10.801 0.6490 -0.1181 0.1094 21797TIP3 H121965 5.474 9.386 10.840 -1.3099 0.3446 0.8486 21797TIP3 H221966 5.563 9.468 10.750 -0.0277 -2.8038 -0.9411 21798TIP3 OH221967 7.088 5.218 3.093 0.5098 0.3287 -0.2361 21798TIP3 H121968 7.170 5.185 3.130 -0.1802 -0.5829 0.5295 21798TIP3 H221969 7.095 5.199 2.999 1.7517 1.5400 -0.4303 21799TIP3 OH221970 3.650 1.965 9.832 -0.3205 0.6468 0.3986 21799TIP3 H121971 3.608 2.038 9.877 -1.6007 -0.3373 0.8559 21799TIP3 H221972 3.618 1.971 9.742 -2.9283 -1.0638 1.0970 21800TIP3 OH221973 11.486 7.079 4.428 0.1855 -0.1577 -0.8039 21800TIP3 H121974 11.477 7.029 4.347 -1.2612 0.4386 -1.0511 21800TIP3 H221975 11.455 7.167 4.406 2.2163 0.7541 -0.2482 21801TIP3 OH221976 11.200 0.582 1.676 -0.0603 0.0963 0.1316 21801TIP3 H121977 11.127 0.636 1.647 -0.6896 -0.3281 0.8659 21801TIP3 H221978 11.185 0.571 1.770 0.2217 -1.0947 0.0513 21802TIP3 OH221979 2.632 5.629 9.864 0.4250 0.7522 -0.1832 21802TIP3 H121980 2.583 5.648 9.943 0.8441 1.1414 -0.0113 21802TIP3 H221981 2.567 5.597 9.802 -0.0479 1.3195 0.0212 21803TIP3 OH221982 5.243 8.394 8.233 0.1673 -0.1139 0.1646 21803TIP3 H121983 5.322 8.420 8.279 0.8422 -1.2702 -0.2903 21803TIP3 H221984 5.245 8.443 8.151 0.5614 -0.3322 0.0412 21804TIP3 OH221985 0.543 5.211 11.835 0.5763 -0.1524 0.7978 21804TIP3 H121986 0.481 5.221 11.907 -0.7341 1.6735 -0.4897 21804TIP3 H221987 0.495 5.162 11.768 0.4967 1.2466 -0.2033 21805TIP3 OH221988 8.731 10.460 3.674 0.4508 -0.0279 -0.1555 21805TIP3 H121989 8.782 10.481 3.753 -1.1029 1.5729 0.5077 21805TIP3 H221990 8.770 10.514 3.606 2.6043 -2.3308 -0.9027 21806TIP3 OH221991 11.304 6.902 11.776 0.5355 -0.0720 0.2466 21806TIP3 H121992 11.277 6.994 11.783 -1.4085 -0.5016 -1.0613 21806TIP3 H221993 11.231 6.852 11.813 0.4689 -1.1819 -1.2910 21807TIP3 OH221994 11.205 4.217 4.111 -0.2199 0.2031 1.0413 21807TIP3 H121995 11.218 4.190 4.202 1.1176 0.5746 0.9742 21807TIP3 H221996 11.132 4.279 4.115 -2.1374 -1.9431 1.4398 21808TIP3 OH221997 9.884 1.473 10.291 0.0067 -0.7192 0.1885 21808TIP3 H121998 9.931 1.409 10.239 -0.4317 -1.5300 0.7668 21808TIP3 H221999 9.795 1.473 10.255 -0.1470 -0.8625 0.5704 21809TIP3 OH222000 6.190 2.867 3.125 0.6605 0.2717 0.2037 21809TIP3 H122001 6.237 2.839 3.047 0.4658 -2.5809 1.0063 21809TIP3 H222002 6.098 2.859 3.101 0.5102 -3.2874 1.3972 21810TIP3 OH222003 3.148 2.955 9.018 -0.4556 0.1926 0.2875 21810TIP3 H122004 3.233 2.932 9.057 -0.8607 -0.1750 0.9713 21810TIP3 H222005 3.129 3.042 9.055 -0.2753 0.3732 -0.0407 21811TIP3 OH222006 5.938 11.100 9.289 0.3928 -0.2280 -0.0074 21811TIP3 H122007 6.002 11.101 9.360 0.1969 -0.0701 0.1655 21811TIP3 H222008 5.881 11.175 9.306 2.0667 1.6128 -1.9290 21812TIP3 OH222009 1.321 4.380 3.046 0.0255 -0.2633 0.3411 21812TIP3 H122010 1.332 4.467 3.084 -0.8071 0.6937 -1.5345 21812TIP3 H222011 1.405 4.362 3.004 -0.3803 0.4517 -0.8260 21813TIP3 OH222012 8.740 10.417 3.990 -0.2811 -0.4040 -0.6967 21813TIP3 H122013 8.664 10.456 3.947 -2.0401 -1.5112 1.2461 21813TIP3 H222014 8.705 10.343 4.039 2.4864 -2.7007 -1.8753 21814TIP3 OH222015 3.966 10.512 3.586 0.1380 -0.0827 0.2717 21814TIP3 H122016 4.014 10.450 3.532 0.9919 0.6208 0.1877 21814TIP3 H222017 4.034 10.563 3.630 -0.5070 1.4501 -0.4278 21815TIP3 OH222018 10.765 8.575 1.555 -0.1119 -0.1365 -0.0283 21815TIP3 H122019 10.793 8.620 1.475 -0.2250 -1.3340 -0.7591 21815TIP3 H222020 10.683 8.617 1.579 -0.1621 0.1188 -0.6291 21816TIP3 OH222021 9.195 7.468 4.285 -0.1407 0.4155 -0.0657 21816TIP3 H122022 9.132 7.518 4.337 -1.5754 0.3973 -1.6876 21816TIP3 H222023 9.166 7.377 4.292 0.2773 0.2820 -0.0531 21817TIP3 OH222024 0.939 7.801 0.671 -0.9033 -0.1213 -0.4797 21817TIP3 H122025 0.903 7.721 0.632 -0.5057 -0.8982 0.7064 21817TIP3 H222026 1.033 7.789 0.669 -0.8505 0.1747 0.0135 21818TIP3 OH222027 8.004 9.349 10.529 -0.0748 0.0927 -0.3646 21818TIP3 H122028 8.040 9.287 10.593 -1.0662 0.2611 0.3835 21818TIP3 H222029 8.077 9.408 10.510 -0.0759 0.8074 1.5801 21819TIP3 OH222030 11.767 5.278 9.380 -0.4230 0.4408 -0.2016 21819TIP3 H122031 11.697 5.273 9.314 -0.1134 -1.8395 -0.4283 21819TIP3 H222032 11.746 5.210 9.443 0.3697 1.2829 1.0248 21820TIP3 OH222033 5.114 9.245 3.546 0.1226 0.4108 0.0587 21820TIP3 H122034 5.022 9.242 3.573 0.0474 -0.4025 -0.2664 21820TIP3 H222035 5.152 9.314 3.600 -0.4642 0.1156 0.8769 21821TIP3 OH222036 7.651 11.579 2.658 0.3384 0.3676 -0.2356 21821TIP3 H122037 7.668 11.671 2.638 1.3585 -0.2028 -2.3257 21821TIP3 H222038 7.560 11.565 2.634 0.2596 0.7827 -0.1734 21822TIP3 OH222039 0.423 10.426 11.887 -0.9971 -0.1342 0.3230 21822TIP3 H122040 0.514 10.417 11.915 -1.2058 -0.3384 0.9540 21822TIP3 H222041 0.424 10.501 11.828 -0.6258 0.6846 1.3252 21823TIP3 OH222042 7.241 7.063 9.193 0.4292 0.6136 -0.3089 21823TIP3 H122043 7.325 7.091 9.229 1.5944 -3.2460 0.4156 21823TIP3 H222044 7.253 7.068 9.098 1.6304 -0.1625 -0.2151 21824TIP3 OH222045 8.386 10.124 12.276 -0.0713 0.4311 -0.5651 21824TIP3 H122046 8.430 10.060 12.220 -0.5655 -0.2954 -0.1376 21824TIP3 H222047 8.443 10.201 12.275 1.4079 -0.6125 0.2826 21825TIP3 OH222048 5.430 2.513 1.898 -0.4600 0.2069 -0.4509 21825TIP3 H122049 5.462 2.542 1.813 -0.5962 0.8072 -0.3017 21825TIP3 H222050 5.339 2.544 1.901 -1.3769 -2.1840 -1.2213 21826TIP3 OH222051 4.616 6.385 10.160 -0.0385 0.0216 -0.4321 21826TIP3 H122052 4.602 6.401 10.067 0.3624 0.5181 -0.4115 21826TIP3 H222053 4.531 6.355 10.192 0.1091 -1.2855 -1.1769 21827TIP3 OH222054 8.223 2.336 1.868 -0.1575 -0.0202 -0.2610 21827TIP3 H122055 8.209 2.406 1.933 0.6218 -0.5810 0.5407 21827TIP3 H222056 8.186 2.371 1.787 -0.5603 0.9741 0.3291 21828TIP3 OH222057 9.992 0.113 2.363 -0.1903 0.3613 -0.0758 21828TIP3 H122058 9.932 0.045 2.394 0.8770 -1.5888 -2.0054 21828TIP3 H222059 10.062 0.114 2.428 -0.7928 0.4385 0.5770 21829TIP3 OH222060 6.896 8.793 0.269 -0.6237 0.4397 0.1947 21829TIP3 H122061 6.909 8.866 0.208 1.8137 0.1451 0.2556 21829TIP3 H222062 6.804 8.770 0.260 -0.5610 0.9511 -2.7902 21830TIP3 OH222063 2.304 4.954 1.942 0.1257 0.2621 -0.0560 21830TIP3 H122064 2.331 4.998 2.022 -0.9355 -0.6978 0.8733 21830TIP3 H222065 2.224 4.999 1.915 0.5517 0.6688 -0.6673 21831TIP3 OH222066 3.704 8.117 10.975 -0.2770 -0.4147 0.2611 21831TIP3 H122067 3.794 8.140 10.999 -0.3633 0.1478 0.0586 21831TIP3 H222068 3.705 8.113 10.879 -0.6024 0.1851 0.2255 21832TIP3 OH222069 3.562 6.970 8.338 0.1289 -0.0363 0.5281 21832TIP3 H122070 3.528 7.015 8.415 -0.4387 0.9092 -0.2522 21832TIP3 H222071 3.488 6.966 8.277 1.4078 2.6316 -1.4579 21833TIP3 OH222072 3.201 5.465 0.851 0.0141 -0.5070 0.3183 21833TIP3 H122073 3.194 5.442 0.944 -0.1176 -0.5977 0.2866 21833TIP3 H222074 3.169 5.556 0.847 0.3367 -0.3867 0.4110 21834TIP3 OH222075 1.493 2.772 3.459 0.0267 0.3328 -0.1509 21834TIP3 H122076 1.531 2.730 3.382 2.0089 -0.0385 0.9487 21834TIP3 H222077 1.540 2.733 3.533 0.5349 2.9712 1.0405 21835TIP3 OH222078 11.389 10.645 3.524 0.0873 -0.4902 -0.1139 21835TIP3 H122079 11.296 10.661 3.541 0.2499 -1.6261 2.1341 21835TIP3 H222080 11.389 10.579 3.454 -0.8069 -0.6298 0.0051 21836TIP3 OH222081 9.820 3.353 11.901 0.4988 -0.3329 0.7179 21836TIP3 H122082 9.852 3.433 11.942 2.9205 -1.3135 0.9043 21836TIP3 H222083 9.860 3.282 11.951 -1.0147 -1.6829 0.1184 21837TIP3 OH222084 4.567 11.447 11.935 0.4174 0.5773 0.1838 21837TIP3 H122085 4.567 11.541 11.915 -0.3002 0.5298 -0.0551 21837TIP3 H222086 4.635 11.411 11.877 0.3655 0.8789 -0.0693 21838TIP3 OH222087 6.828 7.639 1.260 0.2492 0.4370 -0.2648 21838TIP3 H122088 6.908 7.600 1.224 -0.3570 -1.0647 -0.0734 21838TIP3 H222089 6.810 7.714 1.203 0.1935 -0.9266 -2.1325 21839TIP3 OH222090 7.017 8.013 2.624 0.4877 -0.2357 0.0618 21839TIP3 H122091 7.080 7.948 2.594 -0.7689 -1.7201 0.5573 21839TIP3 H222092 7.020 8.007 2.720 1.5577 1.6621 0.2197 21840TIP3 OH222093 1.552 8.467 9.604 0.1532 0.0969 -0.2414 21840TIP3 H122094 1.568 8.560 9.617 0.4611 -0.2910 3.2692 21840TIP3 H222095 1.639 8.427 9.601 0.1512 -0.0085 -4.2246 21841TIP3 OH222096 2.492 9.347 11.582 0.4752 0.0307 -0.0065 21841TIP3 H122097 2.420 9.323 11.523 2.1502 0.3874 -2.3743 21841TIP3 H222098 2.559 9.280 11.565 1.2086 0.4522 1.1559 21842TIP3 OH222099 2.910 2.887 8.235 0.2229 -0.0861 0.6352 21842TIP3 H122100 2.893 2.932 8.152 -1.8596 -0.4055 0.8317 21842TIP3 H222101 2.904 2.956 8.301 2.5564 0.2966 0.5258 21843TIP3 OH222102 1.615 10.365 12.366 0.0391 -0.4260 0.2293 21843TIP3 H122103 1.630 10.318 12.449 1.3845 -1.2092 -0.4362 21843TIP3 H222104 1.642 10.455 12.384 0.7385 -0.6894 0.5246 21844TIP3 OH222105 10.037 3.309 1.886 -0.3159 -0.0774 -0.4465 21844TIP3 H122106 9.959 3.280 1.839 0.3506 -2.7220 -0.0579 21844TIP3 H222107 10.107 3.251 1.856 0.9161 0.4861 1.1726 21845TIP3 OH222108 4.420 3.876 12.897 0.1690 -0.1708 -0.8841 21845TIP3 H122109 4.392 3.808 12.958 -1.0166 0.7055 -0.4099 21845TIP3 H222110 4.496 3.916 12.939 -1.3051 1.1734 0.6262 21846TIP3 OH222111 1.862 9.091 12.608 -0.2756 -0.3756 -0.1219 21846TIP3 H122112 1.794 9.112 12.672 1.9584 0.9453 1.9777 21846TIP3 H222113 1.870 8.995 12.613 -3.1937 -0.8302 -1.8759 21847TIP3 OH222114 4.924 0.399 2.595 0.3372 -0.0496 -0.6640 21847TIP3 H122115 4.951 0.404 2.687 0.3073 -1.2152 -0.5724 21847TIP3 H222116 4.838 0.441 2.593 0.2611 -0.1637 -0.1135 21848TIP3 OH222117 8.707 5.048 12.416 -0.0776 -0.5857 -0.4190 21848TIP3 H122118 8.612 5.048 12.401 -0.1854 -0.2809 0.2699 21848TIP3 H222119 8.719 4.993 12.493 0.1267 0.8701 0.6202 21849TIP3 OH222120 10.906 1.221 4.433 0.4447 0.0158 0.2872 21849TIP3 H122121 10.915 1.126 4.422 -0.7648 0.0846 -1.9759 21849TIP3 H222122 10.996 1.254 4.425 0.8301 -0.9063 0.6614 21850TIP3 OH222123 2.595 3.785 12.221 0.3770 -0.1727 0.4680 21850TIP3 H122124 2.600 3.846 12.147 0.6678 -1.0867 -0.2862 21850TIP3 H222125 2.677 3.799 12.269 0.7053 -0.3887 -0.0307 21851TIP3 OH222126 10.202 9.104 2.464 -0.2328 -0.0853 -0.0819 21851TIP3 H122127 10.284 9.066 2.496 0.0444 1.2326 0.8382 21851TIP3 H222128 10.187 9.061 2.380 0.8381 -1.1188 0.2311 21852TIP3 OH222129 11.674 0.287 1.344 -0.0907 -0.0045 -0.4133 21852TIP3 H122130 11.634 0.351 1.402 -0.1866 0.5231 -1.0604 21852TIP3 H222131 11.768 0.306 1.348 0.1707 -1.3672 1.2596 21853TIP3 OH222132 9.279 1.452 9.657 0.0984 -0.3747 0.1384 21853TIP3 H122133 9.240 1.388 9.598 -1.1540 -0.4064 0.9516 21853TIP3 H222134 9.344 1.403 9.707 1.5497 -0.2310 -1.5326 21854TIP3 OH222135 2.506 7.375 1.199 -0.6116 -0.4532 0.0867 21854TIP3 H122136 2.583 7.348 1.249 -0.3110 -1.1943 -0.7387 21854TIP3 H222137 2.443 7.305 1.212 -1.0740 0.0471 0.5818 21855TIP3 OH222138 9.823 2.870 10.366 -0.1640 0.0243 -0.0069 21855TIP3 H122139 9.839 2.933 10.295 -0.0493 -1.2879 -1.1879 21855TIP3 H222140 9.729 2.879 10.384 -0.0960 0.7322 0.0536 21856TIP3 OH222141 2.839 3.846 9.462 0.3322 0.2808 -1.3170 21856TIP3 H122142 2.902 3.909 9.497 0.3742 -0.6319 0.3294 21856TIP3 H222143 2.765 3.849 9.523 0.9500 -2.2691 -0.3100 21857TIP3 OH222144 7.043 0.549 3.444 0.4507 0.1649 -0.4886 21857TIP3 H122145 7.047 0.454 3.431 -0.5999 -0.1128 1.0077 21857TIP3 H222146 7.037 0.560 3.538 -0.0738 1.7020 -0.6758 21858TIP3 OH222147 2.905 3.698 0.047 -0.1485 -0.0599 -0.3482 21858TIP3 H122148 2.978 3.708 0.108 -0.3324 0.9485 -0.2774 21858TIP3 H222149 2.891 3.786 0.011 -0.4486 -0.5158 -1.3785 21859TIP3 OH222150 8.353 3.257 1.791 -0.1315 -0.4134 0.6517 21859TIP3 H122151 8.376 3.339 1.834 2.7610 -0.0395 -1.2817 21859TIP3 H222152 8.274 3.277 1.742 -0.7671 0.5076 2.0052 21860TIP3 OH222153 0.055 8.150 1.805 0.1710 -0.1922 -0.2325 21860TIP3 H122154 0.143 8.129 1.835 -0.3097 -1.3732 0.4382 21860TIP3 H222155 0.037 8.237 1.840 1.5071 0.5872 -1.4094 21861TIP3 OH222156 5.965 6.478 11.312 0.0289 -0.6806 0.2449 21861TIP3 H122157 5.975 6.489 11.407 2.4603 1.8932 -0.2016 21861TIP3 H222158 6.028 6.410 11.289 0.7780 0.0133 0.2403 21862TIP3 OH222159 0.202 11.477 3.106 0.3028 0.0491 0.1217 21862TIP3 H122160 0.108 11.458 3.105 0.1376 0.5476 1.9105 21862TIP3 H222161 0.242 11.393 3.129 0.0674 0.3596 1.7981 21863TIP3 OH222162 2.004 2.837 11.575 0.2972 -0.2512 -0.1017 21863TIP3 H122163 2.046 2.761 11.535 1.6914 1.5268 -2.2847 21863TIP3 H222164 2.056 2.912 11.544 -2.2314 1.7659 0.2126 21864TIP3 OH222165 0.732 4.854 1.075 -0.9313 -0.2073 -0.0285 21864TIP3 H122166 0.744 4.881 0.984 -0.8195 -0.9877 -0.2507 21864TIP3 H222167 0.802 4.898 1.122 -0.5270 -0.3945 -0.4469 21865TIP3 OH222168 0.978 1.576 10.035 0.2896 -0.2616 -0.5438 21865TIP3 H122169 0.888 1.609 10.035 0.3326 0.1122 -3.4059 21865TIP3 H222170 1.029 1.645 10.076 -0.3902 0.7432 -1.3312 21866TIP3 OH222171 1.345 1.702 2.421 0.1767 -0.2457 -0.4576 21866TIP3 H122172 1.278 1.728 2.357 -0.0434 -0.6245 -0.3843 21866TIP3 H222173 1.420 1.758 2.401 0.0643 -0.2663 -0.9598 21867TIP3 OH222174 10.377 0.993 1.745 0.2320 -0.2522 -0.1144 21867TIP3 H122175 10.337 1.051 1.809 0.4165 -0.0817 -0.1527 21867TIP3 H222176 10.338 1.020 1.661 0.9195 0.3672 -0.2471 21868TIP3 OH222177 1.172 7.688 2.847 -0.1916 -0.0235 0.1384 21868TIP3 H122178 1.164 7.783 2.855 -2.8423 -0.1631 0.0963 21868TIP3 H222179 1.123 7.654 2.922 0.0335 -1.3503 -0.2989 21869TIP3 OH222180 10.019 4.841 0.245 -0.0898 -0.2679 -0.1237 21869TIP3 H122181 9.961 4.803 0.311 0.0107 1.8790 1.2964 21869TIP3 H222182 9.960 4.891 0.188 0.1075 0.1446 0.0269 21870TIP3 OH222183 4.842 2.922 2.120 0.1981 -0.4544 0.3015 21870TIP3 H122184 4.828 2.899 2.212 1.8039 -1.2859 0.3605 21870TIP3 H222185 4.893 3.003 2.124 -0.6843 0.1255 0.1141 21871TIP3 OH222186 7.107 9.786 9.125 -0.1567 -0.2182 -0.0239 21871TIP3 H122187 7.173 9.774 9.193 0.2589 -0.8835 -0.5293 21871TIP3 H222188 7.130 9.722 9.058 -0.0926 0.9653 -1.1576 21872TIP3 OH222189 11.481 1.155 1.392 -0.1005 0.4473 0.0362 21872TIP3 H122190 11.496 1.099 1.468 0.9751 -0.1671 -0.6033 21872TIP3 H222191 11.506 1.101 1.317 -2.1117 0.6703 -0.8645 21873TIP3 OH222192 7.491 10.873 11.440 0.3967 0.1695 -0.0223 21873TIP3 H122193 7.461 10.964 11.431 0.9519 0.4785 1.0375 21873TIP3 H222194 7.411 10.823 11.459 0.1803 0.5445 0.0658 21874TIP3 OH222195 8.027 10.183 10.203 -0.1579 0.2253 -0.1537 21874TIP3 H122196 7.974 10.195 10.282 0.5952 0.7207 0.2878 21874TIP3 H222197 7.976 10.224 10.133 -1.2238 -0.9353 -0.1038 21875TIP3 OH222198 7.083 5.958 10.222 0.1206 -0.0927 0.8117 21875TIP3 H122199 7.101 6.051 10.236 0.2853 0.4289 -2.2117 21875TIP3 H222200 7.079 5.921 10.311 -0.1554 2.7913 2.1269 21876TIP3 OH222201 4.134 4.208 0.137 -0.0028 0.7701 0.6539 21876TIP3 H122202 4.105 4.144 0.202 0.7910 1.7523 2.0321 21876TIP3 H222203 4.119 4.166 0.053 -2.5955 0.0781 1.3795 21877TIP3 OH222204 5.679 8.407 0.555 0.0853 -0.8581 0.4362 21877TIP3 H122205 5.736 8.429 0.629 0.5010 -1.7663 0.4003 21877TIP3 H222206 5.635 8.489 0.533 3.2019 0.5821 -1.1271 21878TIP3 OH222207 9.642 4.656 3.778 0.1770 -0.4599 0.4275 21878TIP3 H122208 9.597 4.622 3.701 1.1761 -0.0278 -0.3664 21878TIP3 H222209 9.575 4.654 3.847 -1.1484 0.4392 -0.7678 21879TIP3 OH222210 11.852 2.708 12.248 0.5393 -0.6955 -0.4511 21879TIP3 H122211 11.934 2.698 12.295 -0.2702 1.3923 1.5932 21879TIP3 H222212 11.870 2.777 12.183 0.8997 -1.6450 -1.3910 21880TIP3 OH222213 3.282 3.546 9.645 0.3802 -0.7624 -0.2617 21880TIP3 H122214 3.316 3.524 9.731 -0.1926 -1.4515 -0.1958 21880TIP3 H222215 3.291 3.641 9.638 0.4087 -0.7017 0.5671 21881TIP3 OH222216 7.156 9.545 2.098 -0.3861 0.0655 -0.4085 21881TIP3 H122217 7.159 9.558 2.192 -0.4565 1.2205 -0.5560 21881TIP3 H222218 7.247 9.555 2.069 -0.4233 0.1120 -0.5098 21882TIP3 OH222219 4.683 0.559 9.062 0.0068 -0.4269 0.0830 21882TIP3 H122220 4.751 0.523 9.005 -3.4722 -1.2412 -4.0203 21882TIP3 H222221 4.644 0.482 9.104 1.4097 0.0393 2.4586 21883TIP3 OH222222 10.453 2.133 11.403 -0.5094 -0.1243 -0.3906 21883TIP3 H122223 10.491 2.051 11.370 0.5678 -0.1974 0.9232 21883TIP3 H222224 10.529 2.191 11.414 -1.0064 0.3690 0.5586 21884TIP3 OH222225 11.504 11.794 12.231 -0.1224 0.0226 -0.0264 21884TIP3 H122226 11.470 11.881 12.252 0.1903 -0.3576 2.3746 21884TIP3 H222227 11.534 11.759 12.315 1.7154 -1.5805 -1.2491 21885TIP3 OH222228 8.059 10.349 4.471 0.3831 0.0190 0.1455 21885TIP3 H122229 7.990 10.357 4.536 1.4039 -0.0829 1.2701 21885TIP3 H222230 8.012 10.338 4.388 -0.9326 -0.8031 0.9638 21886TIP3 OH222231 9.424 11.165 10.225 -0.2082 -0.2655 -0.2304 21886TIP3 H122232 9.475 11.243 10.248 -0.4106 -0.3759 0.6396 21886TIP3 H222233 9.394 11.130 10.309 -1.8497 -0.1188 -0.7121 21887TIP3 OH222234 9.901 6.387 2.849 -0.1003 0.1766 -0.3864 21887TIP3 H122235 9.836 6.411 2.783 -2.3907 -1.6507 1.0269 21887TIP3 H222236 9.956 6.322 2.806 -0.9444 -0.2603 -0.8348 21888TIP3 OH222237 9.918 6.326 3.644 0.2484 0.1110 0.1814 21888TIP3 H122238 9.826 6.327 3.670 -0.1539 1.7849 -1.1263 21888TIP3 H222239 9.924 6.256 3.579 0.3452 -1.2359 1.5823 21889TIP3 OH222240 8.143 1.879 2.661 -0.1985 -0.3967 0.0535 21889TIP3 H122241 8.228 1.918 2.644 -0.4681 -0.0559 -0.5194 21889TIP3 H222242 8.154 1.786 2.642 -0.1525 -0.2307 -0.7434 21890TIP3 OH222243 1.321 3.741 3.091 0.4325 -0.3152 -0.2687 21890TIP3 H122244 1.257 3.670 3.096 0.7249 -0.4864 1.5636 21890TIP3 H222245 1.270 3.817 3.066 -0.2841 -0.7032 -0.0275 21891TIP3 OH222246 11.327 0.776 9.819 -0.1127 0.2839 -0.6408 21891TIP3 H122247 11.312 0.684 9.798 -0.6186 -0.0397 0.9941 21891TIP3 H222248 11.261 0.824 9.769 -0.8417 -0.3713 -0.3153 21892TIP3 OH222249 10.410 1.241 9.712 -0.3888 -0.0732 -0.1002 21892TIP3 H122250 10.433 1.190 9.635 -1.6160 1.0518 -1.2636 21892TIP3 H222251 10.432 1.183 9.786 -1.5432 -2.2259 -1.3264 21893TIP3 OH222252 3.905 9.363 4.407 0.3387 0.0641 0.2282 21893TIP3 H122253 3.949 9.291 4.453 0.3765 0.0968 0.2428 21893TIP3 H222254 3.816 9.362 4.442 0.5494 0.5184 0.7981 21894TIP3 OH222255 0.896 5.395 11.168 -0.1212 -0.5612 0.2370 21894TIP3 H122256 0.945 5.435 11.095 0.6199 -0.3573 0.8321 21894TIP3 H222257 0.808 5.431 11.160 0.3354 0.6327 0.3053 21895TIP3 OH222258 10.486 0.116 8.380 0.1141 -0.0286 0.7604 21895TIP3 H122259 10.467 0.044 8.440 0.2115 -1.0280 -0.3723 21895TIP3 H222260 10.554 0.082 8.322 0.0406 0.9167 0.0978 21896TIP3 OH222261 2.244 6.274 3.623 -0.1007 -0.2529 0.1704 21896TIP3 H122262 2.324 6.241 3.665 -0.0045 -0.4771 -0.1867 21896TIP3 H222263 2.174 6.252 3.684 -0.1126 -1.6027 -0.2982 21897TIP3 OH222264 8.050 8.904 12.961 0.1916 0.0366 -0.4884 21897TIP3 H122265 8.089 8.829 13.006 -0.1059 -0.5993 -1.2544 21897TIP3 H222266 7.967 8.870 12.927 -0.5315 1.0698 0.2072 21898TIP3 OH222267 0.659 11.657 8.381 -0.1187 0.0937 -0.1856 21898TIP3 H122268 0.620 11.720 8.321 -2.9858 -1.3605 -0.0035 21898TIP3 H222269 0.687 11.585 8.325 2.0651 0.8987 -0.2533 21899TIP3 OH222270 10.442 9.523 12.473 0.5088 0.1288 0.5525 21899TIP3 H122271 10.355 9.530 12.510 0.8823 0.4401 1.3990 21899TIP3 H222272 10.481 9.610 12.485 0.8562 0.0619 -0.0224 21900TIP3 OH222273 1.154 11.022 12.183 -0.0445 -0.0535 0.0663 21900TIP3 H122274 1.133 10.964 12.257 2.9812 1.1352 2.0394 21900TIP3 H222275 1.229 10.979 12.140 0.2318 0.8375 -0.3564 21901TIP3 OH222276 1.011 5.474 12.911 -0.4439 -0.3534 -0.2855 21901TIP3 H122277 0.994 5.458 12.818 0.7497 0.1508 -0.6037 21901TIP3 H222278 1.045 5.391 12.944 -1.9014 -0.8778 -0.0127 21902TIP3 OH222279 4.395 3.761 8.507 0.3946 -0.0118 -0.0022 21902TIP3 H122280 4.405 3.791 8.416 -1.0797 0.5635 -0.0136 21902TIP3 H222281 4.303 3.735 8.513 1.0585 -2.4772 0.6634 21903TIP3 OH222282 10.411 8.518 11.242 0.4952 -0.1634 0.2850 21903TIP3 H122283 10.461 8.438 11.227 -0.1961 -0.5443 -0.0299 21903TIP3 H222284 10.324 8.487 11.266 -0.0171 0.4982 -0.7009 21904TIP3 OH222285 5.429 8.774 3.182 0.6844 0.5600 0.5481 21904TIP3 H122286 5.514 8.747 3.147 -0.5879 -0.4606 -2.0299 21904TIP3 H222287 5.395 8.696 3.226 2.3224 1.8590 4.6702 21905TIP3 OH222288 7.914 3.558 3.765 0.0697 -0.1461 -0.4229 21905TIP3 H122289 7.968 3.561 3.687 -1.6958 -1.4596 -1.7837 21905TIP3 H222290 7.975 3.536 3.836 1.7749 1.5119 -1.2986 21906TIP3 OH222291 6.041 0.598 10.604 -0.0449 0.2944 -0.3400 21906TIP3 H122292 6.127 0.557 10.599 -0.8644 -1.6002 0.1543 21906TIP3 H222293 5.996 0.569 10.524 -0.5660 0.4566 -0.1102 21907TIP3 OH222294 7.306 4.266 9.591 0.0025 0.4055 0.1874 21907TIP3 H122295 7.248 4.342 9.596 0.6066 0.8553 0.5755 21907TIP3 H222296 7.267 4.203 9.651 0.2617 0.9584 0.9577 21908TIP3 OH222297 8.306 2.676 11.301 -0.3302 0.3767 -0.6199 21908TIP3 H122298 8.267 2.712 11.221 -0.1675 -1.4122 -1.5630 21908TIP3 H222299 8.376 2.737 11.322 0.0008 0.6052 -2.2082 21909TIP3 OH222300 6.526 11.164 9.269 0.0419 -0.1439 0.4793 21909TIP3 H122301 6.609 11.188 9.311 -0.1060 1.1622 0.0754 21909TIP3 H222302 6.551 11.132 9.183 0.1389 0.3003 0.3381 21910TIP3 OH222303 5.775 0.848 1.577 0.3850 0.5236 -0.8835 21910TIP3 H122304 5.702 0.910 1.589 0.3978 0.4620 -0.4553 21910TIP3 H222305 5.849 0.903 1.552 0.7367 0.8696 0.7797 21911TIP3 OH222306 1.932 10.191 3.900 0.5683 -0.1636 -0.1906 21911TIP3 H122307 2.023 10.212 3.923 1.4517 -1.0230 -2.6366 21911TIP3 H222308 1.881 10.226 3.973 2.7890 1.0048 0.9153 21912TIP3 OH222309 0.205 8.960 10.530 -0.5568 -0.7327 -0.2239 21912TIP3 H122310 0.149 9.006 10.594 -1.0185 1.4985 -2.0724 21912TIP3 H222311 0.251 8.894 10.581 -1.6102 0.2929 2.2186 21913TIP3 OH222312 0.264 8.025 4.392 0.0944 0.0906 0.0829 21913TIP3 H122313 0.355 7.998 4.375 -0.5221 -0.0793 -3.8568 21913TIP3 H222314 0.215 7.943 4.398 -0.2734 0.1969 -1.3157 21914TIP3 OH222315 6.773 3.019 2.540 -0.4613 0.0245 0.0369 21914TIP3 H122316 6.735 2.948 2.488 -0.8069 1.1403 -1.2881 21914TIP3 H222317 6.698 3.056 2.587 -0.5307 0.3671 -0.3337 21915TIP3 OH222318 10.724 6.668 11.380 -0.1946 0.0928 0.2432 21915TIP3 H122319 10.727 6.676 11.284 -0.4021 -2.5428 -0.0615 21915TIP3 H222320 10.813 6.686 11.409 1.1549 -3.6454 -1.0171 21916TIP3 OH222321 8.784 11.162 4.647 -0.2218 0.4978 0.0455 21916TIP3 H122322 8.810 11.237 4.700 0.0053 0.6629 -0.3002 21916TIP3 H222323 8.746 11.100 4.710 -2.9852 2.0155 0.0109 21917TIP3 OH222324 4.666 4.670 0.398 0.5612 -0.0637 -0.2123 21917TIP3 H122325 4.631 4.745 0.349 1.1565 0.2943 -0.0998 21917TIP3 H222326 4.761 4.678 0.388 0.7209 0.2515 1.3400 21918TIP3 OH222327 2.078 11.445 9.510 -0.0959 0.0970 0.2552 21918TIP3 H122328 2.111 11.515 9.452 1.8554 -1.1438 -0.2431 21918TIP3 H222329 2.147 11.378 9.507 -0.5947 -0.6282 2.9353 21919TIP3 OH222330 4.795 6.334 0.574 -0.5557 0.3933 -0.0435 21919TIP3 H122331 4.813 6.364 0.663 -0.0672 3.1024 -0.9553 21919TIP3 H222332 4.728 6.267 0.584 -1.7310 1.7941 2.2508 21920TIP3 OH222333 6.646 1.963 0.586 0.6709 -0.2255 0.1154 21920TIP3 H122334 6.614 2.029 0.648 -0.3358 -0.0342 -0.5821 21920TIP3 H222335 6.723 2.004 0.546 0.0373 0.5603 -0.3372 21921TIP3 OH222336 7.843 3.962 1.857 -0.2379 0.1478 0.3136 21921TIP3 H122337 7.885 4.036 1.902 -1.2944 0.6095 0.5760 21921TIP3 H222338 7.774 4.003 1.804 0.2601 -0.4989 -0.8733 21922TIP3 OH222339 1.027 8.519 12.953 -0.4644 -0.7277 -0.0644 21922TIP3 H122340 0.987 8.440 12.916 0.1441 0.2469 -3.0266 21922TIP3 H222341 1.076 8.488 13.029 -3.4080 -2.5614 1.2736 21923TIP3 OH222342 7.651 3.217 3.922 0.1927 -0.2037 0.2228 21923TIP3 H122343 7.667 3.259 3.837 -0.7233 2.2192 1.1595 21923TIP3 H222344 7.560 3.238 3.942 -0.2815 -2.6057 0.8733 21924TIP3 OH222345 4.681 2.351 4.754 0.0318 -0.2113 0.3431 21924TIP3 H122346 4.684 2.388 4.666 2.5568 -3.3749 -1.0819 21924TIP3 H222347 4.602 2.389 4.793 -1.8870 0.4039 -3.6830 21925TIP3 OH222348 6.572 0.547 11.150 0.2650 -0.0330 0.3721 21925TIP3 H122349 6.579 0.469 11.205 -3.0968 -0.1998 0.7655 21925TIP3 H222350 6.490 0.589 11.177 0.8575 2.4804 -1.3183 21926TIP3 OH222351 9.726 6.063 9.779 -0.2003 -0.1028 -0.0728 21926TIP3 H122352 9.671 6.051 9.856 1.0073 1.9067 1.1781 21926TIP3 H222353 9.761 6.151 9.788 1.5153 -0.5247 -1.9477 21927TIP3 OH222354 0.136 0.372 11.819 -0.8068 -0.2067 -0.2340 21927TIP3 H122355 0.121 0.280 11.841 0.1640 0.1665 2.3461 21927TIP3 H222356 0.230 0.384 11.829 -0.8840 1.0324 -0.7821 21928TIP3 OH222357 8.065 2.993 0.627 -0.3680 -0.0276 0.1528 21928TIP3 H122358 8.116 3.063 0.588 0.1306 -1.3827 -1.7949 21928TIP3 H222359 8.121 2.915 0.619 -0.5955 -0.5657 2.8803 21929TIP3 OH222360 4.485 1.654 10.463 -0.5533 -0.2597 -0.0837 21929TIP3 H122361 4.556 1.645 10.400 -0.3449 1.0929 -0.0730 21929TIP3 H222362 4.517 1.613 10.543 1.1898 2.3069 0.6493 21930TIP3 OH222363 6.780 0.564 11.506 0.0779 0.4686 -0.1893 21930TIP3 H122364 6.797 0.574 11.599 0.4005 0.7178 -0.2727 21930TIP3 H222365 6.775 0.653 11.472 -0.7182 0.3889 -0.2935 21931TIP3 OH222366 9.731 2.715 3.107 0.1978 -0.2095 0.8195 21931TIP3 H122367 9.788 2.737 3.180 1.4638 -0.7760 0.0298 21931TIP3 H222368 9.752 2.624 3.086 0.7991 0.3293 -1.0682 21932TIP3 OH222369 10.220 11.043 11.137 0.3902 0.0810 0.5026 21932TIP3 H122370 10.129 11.065 11.115 0.3222 -0.1790 0.5239 21932TIP3 H222371 10.265 11.128 11.138 -0.1652 0.3969 1.9362 21933TIP3 OH222372 7.903 6.052 1.330 0.0589 -0.0636 -0.1633 21933TIP3 H122373 7.951 6.135 1.325 -0.5331 0.2540 -0.5821 21933TIP3 H222374 7.835 6.067 1.396 0.4619 -0.4871 0.3629 21934TIP3 OH222375 0.629 7.469 12.285 -0.0312 0.1118 -0.2508 21934TIP3 H122376 0.653 7.501 12.372 -1.0780 0.6714 -0.1595 21934TIP3 H222377 0.711 7.433 12.250 -0.0450 -2.1714 1.8041 21935TIP3 OH222378 9.494 10.753 10.602 -0.3507 0.2924 -0.0807 21935TIP3 H122379 9.513 10.826 10.544 0.3561 1.2690 1.3340 21935TIP3 H222380 9.519 10.783 10.689 -2.4356 -0.7019 0.9516 21936TIP3 OH222381 8.086 6.693 10.197 -0.4523 -0.6052 -0.3157 21936TIP3 H122382 8.068 6.784 10.221 -0.5738 -0.7076 -0.0139 21936TIP3 H222383 8.169 6.673 10.239 1.4032 0.4436 -3.1927 21937TIP3 OH222384 8.914 5.366 8.952 -0.4320 0.3072 -0.1736 21937TIP3 H122385 8.919 5.390 8.860 0.2308 2.9026 0.4383 21937TIP3 H222386 8.823 5.383 8.977 -0.0454 2.0267 0.1749 21938TIP3 OH222387 9.237 2.409 8.848 -0.0385 0.0837 -0.7316 21938TIP3 H122388 9.167 2.389 8.910 0.5520 2.3698 0.7860 21938TIP3 H222389 9.287 2.327 8.841 -0.8235 -0.5764 0.8691 21939TIP3 OH222390 3.713 3.823 12.411 -0.2652 0.3688 -0.6348 21939TIP3 H122391 3.656 3.841 12.337 -3.4993 -1.8500 1.0796 21939TIP3 H222392 3.737 3.731 12.402 -0.7373 0.0475 1.0147 21940TIP3 OH222393 3.622 10.869 9.978 -0.2524 0.3539 -0.3759 21940TIP3 H122394 3.665 10.914 10.051 -0.3750 1.0294 -0.7178 21940TIP3 H222395 3.548 10.925 9.955 -1.4527 -0.8928 0.3306 21941TIP3 OH222396 9.903 11.402 12.753 -0.2065 0.2747 0.7188 21941TIP3 H122397 9.842 11.330 12.769 -0.1617 0.2825 0.9294 21941TIP3 H222398 9.848 11.479 12.744 -0.2180 0.3226 1.1481 21942TIP3 OH222399 5.945 2.417 0.855 -0.7823 0.9663 0.1681 21942TIP3 H122400 5.861 2.444 0.893 -2.3766 -0.8866 -1.8026 21942TIP3 H222401 5.975 2.494 0.807 -0.4544 2.1941 2.2293 21943TIP3 OH222402 3.425 1.356 3.500 -0.0889 0.0370 -0.3862 21943TIP3 H122403 3.449 1.435 3.451 -0.4705 -0.1645 -0.8946 21943TIP3 H222404 3.345 1.324 3.459 0.3439 -0.9115 -0.5166 21944TIP3 OH222405 10.328 5.795 0.732 -0.0004 0.1844 0.1342 21944TIP3 H122406 10.412 5.768 0.695 0.7140 1.5689 0.6811 21944TIP3 H222407 10.306 5.877 0.686 -1.1763 -0.2745 -0.1709 21945TIP3 OH222408 10.645 6.334 4.158 -0.4897 0.6105 0.8516 21945TIP3 H122409 10.736 6.311 4.139 -0.4639 0.4874 1.1291 21945TIP3 H222410 10.596 6.253 4.146 -0.3372 0.2807 2.2485 21946TIP3 OH222411 5.826 7.122 1.015 0.7191 0.4555 0.4553 21946TIP3 H122412 5.909 7.082 1.041 0.3979 -1.7139 -1.4839 21946TIP3 H222413 5.807 7.083 0.930 -2.0852 1.2357 0.6313 21947TIP3 OH222414 5.679 1.565 2.477 0.4309 0.6197 -0.1666 21947TIP3 H122415 5.670 1.600 2.566 0.7753 1.2176 -0.3603 21947TIP3 H222416 5.654 1.473 2.485 -1.2756 1.0835 0.1995 21948TIP3 OH222417 11.765 8.382 1.149 0.6154 -0.5418 -0.2411 21948TIP3 H122418 11.770 8.290 1.123 -0.3466 -0.2985 -1.3748 21948TIP3 H222419 11.817 8.429 1.083 -1.7638 0.0738 -1.8083 21949TIP3 OH222420 8.308 4.793 9.704 0.2259 -0.0394 0.0988 21949TIP3 H122421 8.245 4.865 9.706 0.1874 0.1893 -3.6936 21949TIP3 H222422 8.394 4.835 9.699 0.1370 -0.0393 -3.7944 21950TIP3 OH222423 10.805 0.075 11.369 0.3761 0.3385 0.0354 21950TIP3 H122424 10.867 0.147 11.367 -0.6538 1.4728 3.1057 21950TIP3 H222425 10.732 0.107 11.423 -0.9902 -2.3381 -0.0321 21951TIP3 OH222426 7.402 2.478 0.095 -0.1667 0.1658 0.4181 21951TIP3 H122427 7.370 2.488 0.006 -0.3248 -0.9471 0.3351 21951TIP3 H222428 7.493 2.510 0.093 -0.3542 0.6792 0.0051 21952TIP3 OH222429 5.505 4.162 2.194 0.6772 -0.2129 -0.1246 21952TIP3 H122430 5.598 4.144 2.203 1.1500 1.4657 -1.1164 21952TIP3 H222431 5.482 4.211 2.273 0.8511 0.0937 -0.2605 21953TIP3 OH222432 8.521 2.934 1.645 0.5548 0.2783 -0.2565 21953TIP3 H122433 8.510 2.968 1.556 0.0376 -1.2497 -0.8112 21953TIP3 H222434 8.464 2.989 1.699 0.2965 0.7479 -0.9937 21954TIP3 OH222435 4.280 1.197 8.922 0.2579 -0.2351 0.3240 21954TIP3 H122436 4.294 1.103 8.925 0.1821 -0.2159 2.1608 21954TIP3 H222437 4.186 1.207 8.909 0.2384 -0.3992 0.3428 21955TIP3 OH222438 3.585 7.073 1.136 0.2391 0.4216 -0.1961 21955TIP3 H122439 3.530 7.015 1.083 0.4607 0.2711 -0.2637 21955TIP3 H222440 3.536 7.154 1.142 0.3198 0.5205 -0.8322 21956TIP3 OH222441 11.585 3.465 12.532 -0.1770 -0.1744 -0.5413 21956TIP3 H122442 11.526 3.508 12.594 -1.4006 -0.2851 -1.5769 21956TIP3 H222443 11.667 3.457 12.579 -1.2921 -1.0363 1.3946 21957TIP3 OH222444 6.326 10.434 12.136 0.4090 -0.0437 -1.1420 21957TIP3 H122445 6.403 10.393 12.098 0.3941 -0.7256 -0.4774 21957TIP3 H222446 6.305 10.507 12.078 0.6925 -0.7304 -2.1203 21958TIP3 OH222447 4.349 11.289 1.983 0.5367 -0.1952 0.1572 21958TIP3 H122448 4.314 11.374 1.958 -0.6459 0.3056 3.2141 21958TIP3 H222449 4.443 11.297 1.969 0.4340 1.5550 0.2637 21959TIP3 OH222450 9.967 2.138 2.635 0.3073 0.3308 -0.4087 21959TIP3 H122451 9.919 2.061 2.605 0.7377 -0.3084 0.5172 21959TIP3 H222452 9.902 2.189 2.685 -0.3786 1.3361 -2.2259 21960TIP3 OH222453 2.217 5.814 12.257 0.2821 0.4906 -0.1024 21960TIP3 H122454 2.176 5.842 12.338 0.9914 0.1043 0.4004 21960TIP3 H222455 2.178 5.729 12.238 0.1241 0.5757 -0.1586 21961TIP3 OH222456 5.980 9.708 1.535 -0.2415 0.2903 -0.3742 21961TIP3 H122457 5.892 9.693 1.569 0.7154 -1.3625 1.6565 21961TIP3 H222458 6.021 9.765 1.601 1.4769 -2.4689 1.1216 21962TIP3 OH222459 6.761 10.356 4.071 -0.5589 -0.5028 -0.1220 21962TIP3 H122460 6.670 10.329 4.065 -0.4707 -0.9621 0.5853 21962TIP3 H222461 6.765 10.412 4.149 -0.1850 -0.7019 0.0065 21963TIP3 OH222462 9.465 6.738 3.393 -0.4658 0.0361 -0.0707 21963TIP3 H122463 9.559 6.742 3.413 -0.4447 0.7436 -0.2725 21963TIP3 H222464 9.433 6.825 3.416 -1.2128 -0.4103 0.6473 21964TIP3 OH222465 2.836 1.033 1.138 -0.1725 -0.2708 -0.6142 21964TIP3 H122466 2.918 1.037 1.087 -0.4060 -0.4365 -1.0059 21964TIP3 H222467 2.846 1.103 1.203 0.1595 -0.0954 -0.8441 21965TIP3 OH222468 10.401 4.586 1.605 -0.2711 -0.4649 -0.1448 21965TIP3 H122469 10.435 4.589 1.515 0.3325 -2.0312 -0.0014 21965TIP3 H222470 10.471 4.624 1.658 0.4086 -1.7002 -0.1010 21966TIP3 OH222471 5.479 4.758 12.414 0.1263 -0.1371 0.0719 21966TIP3 H122472 5.452 4.847 12.438 -1.4852 -0.1467 -1.4270 21966TIP3 H222473 5.554 4.739 12.470 -1.9797 0.5706 3.4272 21967TIP3 OH222474 2.802 1.519 2.870 -0.1370 0.1022 -0.7674 21967TIP3 H122475 2.753 1.502 2.789 0.4890 1.8697 -1.5810 21967TIP3 H222476 2.890 1.541 2.839 0.4408 -0.3544 0.5024 21968TIP3 OH222477 10.996 10.671 10.513 -0.1749 0.3595 0.6751 21968TIP3 H122478 11.079 10.663 10.466 0.9083 0.4060 2.4958 21968TIP3 H222479 10.942 10.599 10.479 0.9029 -0.1871 0.0756 21969TIP3 OH222480 4.955 4.933 1.703 0.2028 -0.3845 -0.2107 21969TIP3 H122481 4.927 4.859 1.649 -0.1204 -0.6914 0.3720 21969TIP3 H222482 5.027 4.972 1.654 0.2343 -0.9564 -0.6278 21970TIP3 OH222483 1.772 8.541 9.380 -0.0768 -0.0136 -0.3676 21970TIP3 H122484 1.685 8.569 9.349 -1.0041 -0.9795 1.2336 21970TIP3 H222485 1.771 8.559 9.473 -0.0721 -3.5263 0.4607 21971TIP3 OH222486 7.193 3.449 3.345 0.0834 0.2656 -0.1138 21971TIP3 H122487 7.134 3.383 3.308 -0.1368 0.1332 0.4699 21971TIP3 H222488 7.215 3.505 3.271 -0.6937 0.2547 -0.3653 21972TIP3 OH222489 7.871 7.271 10.320 -0.4692 0.3915 -0.0238 21972TIP3 H122490 7.967 7.272 10.326 -0.4713 -0.2532 0.1325 21972TIP3 H222491 7.845 7.192 10.367 -1.0827 0.5941 -0.0252 21973TIP3 OH222492 3.481 1.879 10.975 0.3199 -0.3133 -0.4182 21973TIP3 H122493 3.483 1.821 11.050 0.5003 0.7455 0.4165 21973TIP3 H222494 3.530 1.957 11.002 -1.0255 0.7951 -1.0093 21974TIP3 OH222495 6.066 4.054 11.258 -0.1825 -0.1032 -0.2285 21974TIP3 H122496 6.072 4.137 11.210 -1.7170 -0.1787 -0.6028 21974TIP3 H222497 6.061 4.080 11.350 1.6638 0.0944 -0.1644 21975TIP3 OH222498 9.896 0.943 11.249 -0.2320 0.1981 -0.3811 21975TIP3 H122499 9.875 1.036 11.245 -0.4096 0.3386 2.2714 21975TIP3 H222500 9.810 0.900 11.251 -0.1527 -0.0977 -2.1266 21976TIP3 OH222501 6.251 1.719 10.993 -0.0519 0.6802 0.1481 21976TIP3 H122502 6.267 1.793 10.935 0.5069 0.2132 -0.3056 21976TIP3 H222503 6.304 1.737 11.071 1.3446 0.0136 -0.6087 21977TIP3 OH222504 11.872 9.326 9.959 -0.0540 -0.2814 0.0239 21977TIP3 H122505 11.826 9.388 10.015 0.8610 -0.2247 0.7328 21977TIP3 H222506 11.814 9.250 9.953 -1.3448 0.7589 -1.1445 21978TIP3 OH222507 3.981 7.716 4.118 0.0320 -0.0057 -0.1488 21978TIP3 H122508 3.921 7.766 4.172 -1.7106 -0.6557 -1.3847 21978TIP3 H222509 3.965 7.624 4.141 2.2755 -0.1356 1.1823 21979TIP3 OH222510 5.986 6.501 9.041 -0.3618 0.5852 -0.0109 21979TIP3 H122511 5.899 6.474 9.012 0.2323 0.3457 -1.6833 21979TIP3 H222512 6.047 6.458 8.980 0.8713 1.5729 0.4573 21980TIP3 OH222513 0.209 0.530 12.221 0.2959 -0.1833 0.0601 21980TIP3 H122514 0.117 0.518 12.245 0.1056 -0.9637 -1.0167 21980TIP3 H222515 0.207 0.590 12.147 0.7451 0.6682 0.7250 21981TIP3 OH222516 1.484 0.634 9.248 -0.5272 -0.4112 -0.0112 21981TIP3 H122517 1.409 0.665 9.298 -0.8920 -2.0503 0.5098 21981TIP3 H222518 1.493 0.698 9.178 -2.3986 -0.1393 -0.0727 21982TIP3 OH222519 5.906 8.318 0.388 0.3922 -1.0151 0.0739 21982TIP3 H122520 5.831 8.351 0.439 -0.2942 0.0557 -1.5544 21982TIP3 H222521 5.962 8.394 0.376 0.5304 -1.2518 -0.7913 21983TIP3 OH222522 6.780 4.369 2.993 0.3462 0.2406 0.2006 21983TIP3 H122523 6.730 4.288 2.999 3.1104 -1.7323 -1.1248 21983TIP3 H222524 6.802 4.377 2.900 2.4335 0.9760 0.6992 21984TIP3 OH222525 11.444 0.842 0.822 -0.7051 -0.3334 0.4601 21984TIP3 H122526 11.494 0.764 0.798 0.7334 1.0336 -1.2803 21984TIP3 H222527 11.353 0.812 0.824 -0.2139 -2.0236 -0.3169 21985TIP3 OH222528 9.526 1.541 1.970 0.1350 0.2283 0.4499 21985TIP3 H122529 9.609 1.528 1.924 0.9109 0.6297 1.6765 21985TIP3 H222530 9.551 1.547 2.062 -1.2895 0.1578 0.8588 21986TIP3 OH222531 11.490 3.166 3.714 0.4246 -0.7927 0.2078 21986TIP3 H122532 11.470 3.092 3.771 0.7960 -0.6773 0.4934 21986TIP3 H222533 11.414 3.224 3.722 0.8806 -0.3241 1.3369 21987TIP3 OH222534 8.526 5.589 0.176 -0.4686 -0.3209 0.0271 21987TIP3 H122535 8.492 5.657 0.118 0.2680 1.0112 1.0888 21987TIP3 H222536 8.582 5.637 0.237 0.1994 -1.9264 0.7067 21988TIP3 OH222537 5.144 11.538 12.773 0.0763 -0.1620 0.1910 21988TIP3 H122538 5.052 11.560 12.756 0.0624 -0.3375 0.0308 21988TIP3 H222539 5.141 11.448 12.807 0.1984 -0.2213 0.0497 21989TIP3 OH222540 8.786 11.635 1.658 0.2005 0.0552 0.2650 21989TIP3 H122541 8.809 11.706 1.598 -1.1208 1.4750 1.3530 21989TIP3 H222542 8.856 11.571 1.647 2.7100 2.4835 0.8020 21990TIP3 OH222543 11.738 7.897 12.125 0.1409 -0.3608 -0.2293 21990TIP3 H122544 11.815 7.909 12.181 -0.0948 0.9573 -0.1769 21990TIP3 H222545 11.691 7.979 12.131 -0.9186 -0.9106 -0.8263 21991TIP3 OH222546 2.601 4.996 3.733 0.8479 -0.3273 0.8118 21991TIP3 H122547 2.664 5.063 3.708 -0.5094 0.1198 -1.7558 21991TIP3 H222548 2.544 5.039 3.797 0.2939 0.8799 -0.4350 21992TIP3 OH222549 1.728 7.721 9.359 0.0091 -0.1930 -0.1356 21992TIP3 H122550 1.797 7.788 9.360 0.1544 -0.2334 -2.1465 21992TIP3 H222551 1.674 7.740 9.436 3.3218 -1.3660 2.7153 21993TIP3 OH222552 10.707 3.711 0.908 0.1297 -0.5035 0.2538 21993TIP3 H122553 10.764 3.770 0.858 -0.9215 -0.1171 -0.5228 21993TIP3 H222554 10.664 3.768 0.972 -2.4736 0.0914 -1.8370 21994TIP3 OH222555 2.562 0.357 9.871 -0.5394 0.3773 0.4800 21994TIP3 H122556 2.645 0.331 9.832 -1.2384 -1.1837 -0.0617 21994TIP3 H222557 2.586 0.390 9.958 0.6775 0.3821 0.1651 21995TIP3 OH222558 2.922 3.845 12.629 -0.2507 0.0528 -0.0697 21995TIP3 H122559 2.990 3.801 12.579 -1.4380 -0.4885 -1.2675 21995TIP3 H222560 2.963 3.864 12.714 2.2969 2.3404 -1.6564 21996TIP3 OH222561 3.052 0.140 11.460 -0.2087 0.7042 -0.2882 21996TIP3 H122562 2.965 0.102 11.467 0.5254 -1.0555 -0.3873 21996TIP3 H222563 3.043 0.228 11.498 -2.0699 0.6725 -0.5750 21997TIP3 OH222564 8.719 4.837 12.624 0.5856 0.8193 -0.2272 21997TIP3 H122565 8.750 4.784 12.697 0.5963 0.7913 -0.2513 21997TIP3 H222566 8.735 4.783 12.546 1.9457 1.4351 -0.4104 21998TIP3 OH222567 0.352 0.390 8.645 -0.4827 -0.0109 -0.2751 21998TIP3 H122568 0.364 0.353 8.733 1.6212 -1.5541 -1.1242 21998TIP3 H222569 0.289 0.460 8.657 -0.4364 -0.3276 2.4313 21999TIP3 OH222570 10.667 9.080 10.899 -0.8757 0.2378 0.2552 21999TIP3 H122571 10.751 9.071 10.943 -0.4358 -0.8656 -0.7431 21999TIP3 H222572 10.660 9.002 10.844 -2.7935 0.0395 0.6970 22000TIP3 OH222573 0.442 11.624 9.858 -0.1453 -0.0205 -0.3153 22000TIP3 H122574 0.499 11.700 9.868 0.1654 -0.2812 -0.0318 22000TIP3 H222575 0.354 11.659 9.849 -0.5223 0.3290 3.2670 22001TIP3 OH222576 4.942 11.065 2.219 -0.0836 0.1954 -0.6701 22001TIP3 H122577 4.998 11.098 2.148 0.0868 -0.2867 -0.7653 22001TIP3 H222578 4.945 10.970 2.209 1.9665 -0.0600 1.4934 22002TIP3 OH222579 7.587 0.857 12.285 -0.0883 -0.1398 0.0639 22002TIP3 H122580 7.648 0.855 12.358 2.2840 2.9926 -1.6224 22002TIP3 H222581 7.604 0.776 12.237 0.0140 -1.0695 1.6141 22003TIP3 OH222582 0.848 8.789 4.548 -0.9695 -0.0187 0.3033 22003TIP3 H122583 0.866 8.697 4.564 -1.0606 0.1826 1.7246 22003TIP3 H222584 0.814 8.792 4.459 -0.9616 -1.3501 0.2347 22004TIP3 OH222585 2.275 0.393 8.596 -0.0571 -0.0424 0.0353 22004TIP3 H122586 2.306 0.355 8.513 -0.5416 1.6195 -0.9498 22004TIP3 H222587 2.181 0.402 8.584 -0.1606 0.0276 0.8710 22005TIP3 OH222588 7.298 11.642 8.451 -0.4722 -0.5671 -0.4273 22005TIP3 H122589 7.371 11.650 8.512 -0.8606 -2.1178 0.2761 22005TIP3 H222590 7.278 11.733 8.427 0.1328 0.0451 1.2070 22006TIP3 OH222591 1.650 11.732 9.228 -0.1695 0.0782 -0.7111 22006TIP3 H122592 1.631 11.649 9.183 0.1108 1.0894 -2.8414 22006TIP3 H222593 1.569 11.782 9.220 -0.3676 0.0071 0.6476 22007TIP3 OH222594 11.565 9.199 10.019 0.3704 0.2467 -0.6004 22007TIP3 H122595 11.632 9.131 10.007 -0.1006 -0.4183 0.3607 22007TIP3 H222596 11.598 9.251 10.092 1.1800 1.6508 -1.9198 22008TIP3 OH222597 6.943 4.478 8.991 0.6987 -0.2004 0.2649 22008TIP3 H122598 6.915 4.393 9.024 1.7349 -0.8680 -0.5251 22008TIP3 H222599 6.916 4.479 8.899 0.6469 0.3553 0.2797 22009TIP3 OH222600 2.753 1.155 12.476 -0.4585 -0.0881 -0.4102 22009TIP3 H122601 2.742 1.226 12.413 -1.6514 1.7125 1.6803 22009TIP3 H222602 2.837 1.115 12.452 -0.4325 1.0868 -2.5477 22010TIP3 OH222603 11.285 7.655 3.792 0.2723 -0.0292 0.4531 22010TIP3 H122604 11.368 7.699 3.772 -0.4851 0.4623 -1.9348 22010TIP3 H222605 11.219 7.710 3.752 -0.8888 -2.3327 -0.9945 22011TIP3 OH222606 9.976 0.594 1.493 -0.2757 0.3168 0.5287 22011TIP3 H122607 9.923 0.652 1.438 -1.6784 -1.7537 -0.4249 22011TIP3 H222608 10.059 0.640 1.504 -1.5082 2.7424 0.3204 22012TIP3 OH222609 0.557 10.393 9.909 0.4875 -0.3256 0.5594 22012TIP3 H122610 0.565 10.480 9.868 -1.1418 1.9415 4.4585 22012TIP3 H222611 0.638 10.383 9.959 0.3695 -0.7600 0.6657 22013TIP3 OH222612 6.235 7.208 1.118 0.0596 -0.0580 -0.2490 22013TIP3 H122613 6.256 7.299 1.141 0.3198 0.1742 -1.3379 22013TIP3 H222614 6.210 7.212 1.026 1.6574 -1.3171 -0.7912 22014TIP3 OH222615 7.461 11.322 0.391 -0.6630 0.2573 0.6512 22014TIP3 H122616 7.456 11.228 0.407 1.5555 0.3387 2.4619 22014TIP3 H222617 7.540 11.349 0.438 -0.4445 2.7929 -1.0061 22015TIP3 OH222618 9.249 9.398 2.152 -0.2411 0.0553 -0.3917 22015TIP3 H122619 9.183 9.464 2.175 0.8039 1.5670 -1.5308 22015TIP3 H222620 9.323 9.449 2.120 1.4071 -1.6224 0.6069 22016TIP3 OH222621 7.402 4.821 12.352 -0.7861 0.2723 -0.4350 22016TIP3 H122622 7.490 4.854 12.371 0.1945 -2.1095 -0.5523 22016TIP3 H222623 7.344 4.882 12.397 0.9554 1.4014 0.3932 22017TIP3 OH222624 11.218 6.697 1.380 -0.0945 -0.1629 -0.0217 22017TIP3 H122625 11.275 6.650 1.442 0.4430 -0.3760 -0.6575 22017TIP3 H222626 11.279 6.740 1.320 -0.6004 0.5847 -0.0045 22018TIP3 OH222627 11.010 3.812 2.239 0.0125 0.3624 0.0237 22018TIP3 H122628 10.954 3.736 2.255 1.7683 -0.7179 1.2755 22018TIP3 H222629 11.064 3.786 2.164 -0.3012 0.9167 -0.3979 22019TIP3 OH222630 1.930 0.418 1.024 0.4581 0.3500 0.1542 22019TIP3 H122631 1.980 0.460 0.954 0.1330 0.7343 0.1470 22019TIP3 H222632 1.865 0.365 0.979 1.7235 -1.2506 0.1471 22020TIP3 OH222633 8.738 11.445 2.147 0.2756 -0.1763 0.2616 22020TIP3 H122634 8.779 11.378 2.093 1.5196 0.4249 0.4216 22020TIP3 H222635 8.724 11.518 2.087 -1.7002 -0.7839 -0.0735 22021TIP3 OH222636 10.247 1.293 12.045 0.5289 -0.0255 -0.0923 22021TIP3 H122637 10.246 1.248 12.129 0.8213 -1.3391 -0.7635 22021TIP3 H222638 10.154 1.307 12.025 0.4643 0.4748 0.5302 22022TIP3 OH222639 10.876 5.051 3.768 0.0301 -0.2426 -0.2760 22022TIP3 H122640 10.903 5.004 3.689 -1.8323 -2.0172 0.0605 22022TIP3 H222641 10.812 4.993 3.810 3.0471 -0.8487 4.1556 22023TIP3 OH222642 0.416 2.238 0.359 -0.5014 0.2067 -0.4439 22023TIP3 H122643 0.337 2.285 0.334 -0.5513 0.2952 -0.1184 22023TIP3 H222644 0.468 2.301 0.408 -0.9855 -0.3407 0.8103 22024TIP3 OH222645 5.108 9.116 2.695 0.9247 -0.3278 -0.4586 22024TIP3 H122646 5.068 9.202 2.682 -1.1301 -1.4217 -2.0612 22024TIP3 H222647 5.068 9.083 2.776 -0.0087 -0.6419 -1.0343 22025TIP3 OH222648 6.160 6.045 8.422 0.2839 0.0921 -0.6180 22025TIP3 H122649 6.093 6.113 8.430 0.6343 0.2471 1.9301 22025TIP3 H222650 6.241 6.093 8.408 0.1449 0.0117 -1.7531 22026TIP3 OH222651 9.541 9.838 8.809 0.0386 0.3972 0.0613 22026TIP3 H122652 9.507 9.909 8.863 -0.5623 -0.3116 0.6331 22026TIP3 H222653 9.463 9.791 8.781 0.1470 1.7386 -2.8914 22027TIP3 OH222654 9.535 4.505 8.990 0.1366 -0.4996 -0.1217 22027TIP3 H122655 9.444 4.496 8.960 -0.1286 -0.0356 0.5197 22027TIP3 H222656 9.552 4.425 9.039 0.2700 -0.8416 -0.7046 22028TIP3 OH222657 11.005 5.322 11.326 0.1009 -0.2676 0.1301 22028TIP3 H122658 10.955 5.392 11.284 -0.6955 -0.8402 0.0901 22028TIP3 H222659 11.068 5.294 11.260 0.0310 0.0235 -0.0613 22029TIP3 OH222660 10.882 6.196 2.918 -0.2356 -0.3465 -0.5173 22029TIP3 H122661 10.918 6.207 2.830 0.4329 -1.3863 -0.3901 22029TIP3 H222662 10.794 6.234 2.913 0.1901 0.5665 -1.3311 22030TIP3 OH222663 10.286 5.655 10.072 1.2210 0.2551 0.3485 22030TIP3 H122664 10.260 5.567 10.099 -2.0911 0.8205 -0.4754 22030TIP3 H222665 10.217 5.682 10.012 2.8534 2.9368 -0.4744 22031TIP3 OH222666 7.908 7.666 10.386 0.2389 -0.1344 0.0842 22031TIP3 H122667 7.979 7.634 10.442 0.9106 -0.0670 -0.7200 22031TIP3 H222668 7.865 7.587 10.354 -0.5564 -0.1715 1.1877 22032TIP3 OH222669 1.599 5.126 10.088 -0.6261 -0.7288 0.0591 22032TIP3 H122670 1.646 5.134 10.005 -1.0293 0.7194 -0.0490 22032TIP3 H222671 1.663 5.154 10.154 -0.9471 0.1353 0.0199 22033TIP3 OH222672 0.950 7.852 4.564 -0.2294 -0.0527 0.6389 22033TIP3 H122673 0.883 7.824 4.501 -0.6478 1.8677 0.1437 22033TIP3 H222674 0.903 7.858 4.647 -1.2998 3.1094 -0.0484 22034TIP3 OH222675 2.042 8.955 4.120 0.5780 0.3185 -0.1025 22034TIP3 H122676 1.988 8.933 4.045 0.1475 -0.4269 0.4187 22034TIP3 H222677 1.990 9.018 4.170 -0.4202 -1.3715 1.0868 22035TIP3 OH222678 10.745 10.343 1.850 -0.3104 0.0648 0.0032 22035TIP3 H122679 10.658 10.348 1.810 -0.1362 2.0335 -0.2096 22035TIP3 H222680 10.728 10.341 1.944 -0.6148 -1.0112 -0.0663 22036TIP3 OH222681 6.741 2.719 2.372 0.0844 -0.0187 0.1341 22036TIP3 H122682 6.651 2.702 2.343 0.3392 -0.7253 -0.2453 22036TIP3 H222683 6.736 2.714 2.467 -0.1306 -0.7896 0.0857 22037TIP3 OH222684 11.023 4.760 10.727 0.1353 0.5651 -0.0319 22037TIP3 H122685 11.119 4.761 10.723 0.1037 0.4969 -1.5716 22037TIP3 H222686 11.002 4.785 10.817 1.5782 1.7116 0.0290 22038TIP3 OH222687 1.256 10.231 10.784 -0.1469 -0.1453 -0.1132 22038TIP3 H122688 1.175 10.181 10.793 0.0102 -0.2374 0.9554 22038TIP3 H222689 1.251 10.270 10.697 -0.3272 -1.9274 -0.9547 22039TIP3 OH222690 7.309 2.700 3.680 0.8275 0.1242 0.0186 22039TIP3 H122691 7.345 2.611 3.687 0.0970 -0.2715 -0.9808 22039TIP3 H222692 7.282 2.708 3.589 2.3884 1.9897 -0.3305 22040TIP3 OH222693 9.670 5.874 1.306 -0.0436 -0.6221 -0.0290 22040TIP3 H122694 9.611 5.832 1.368 -0.0919 1.0680 1.1432 22040TIP3 H222695 9.754 5.878 1.352 -0.1231 0.8040 0.0280 22041TIP3 OH222696 10.444 10.170 9.594 -0.3329 0.4270 -0.1817 22041TIP3 H122697 10.372 10.116 9.627 0.9159 -3.0129 -2.5268 22041TIP3 H222698 10.401 10.243 9.549 -2.2746 -0.5634 -0.0408 22042TIP3 OH222699 3.412 10.106 0.033 -0.2761 0.5624 -0.0800 22042TIP3 H122700 3.485 10.167 0.038 -1.3235 1.9621 -1.1595 22042TIP3 H222701 3.373 10.121 -0.053 -1.4333 -0.6321 0.1942 22043TIP3 OH222702 6.344 4.493 3.980 -0.3602 0.5207 0.2946 22043TIP3 H122703 6.385 4.462 4.061 -1.5550 -2.9576 -0.2767 22043TIP3 H222704 6.402 4.464 3.910 -0.8611 0.7696 -0.2364 22044TIP3 OH222705 4.739 2.811 9.867 0.2129 -0.4177 -0.0069 22044TIP3 H122706 4.766 2.732 9.914 -1.3337 -0.4776 0.8705 22044TIP3 H222707 4.643 2.809 9.870 0.1325 1.4816 0.0306 22045TIP3 OH222708 8.904 9.688 2.934 0.4234 0.1015 0.3074 22045TIP3 H122709 8.971 9.622 2.952 0.4808 0.2239 0.5338 22045TIP3 H222710 8.885 9.728 3.019 -1.3671 -1.2900 0.6244 22046TIP3 OH222711 6.617 0.427 3.897 0.6553 -0.5881 -0.0367 22046TIP3 H122712 6.586 0.446 3.985 2.1298 0.7526 0.2453 22046TIP3 H222713 6.627 0.332 3.894 0.6328 -0.6473 1.2563 22047TIP3 OH222714 8.351 0.975 3.930 -0.2659 -0.0693 -0.2463 22047TIP3 H122715 8.446 0.981 3.917 -0.4298 -0.1734 -1.6369 22047TIP3 H222716 8.319 1.064 3.918 -0.4205 -0.1501 -0.4301 22048TIP3 OH222717 3.899 10.365 3.096 0.2015 -0.1080 0.2860 22048TIP3 H122718 3.883 10.291 3.154 2.6198 -0.5138 0.5308 22048TIP3 H222719 3.856 10.341 3.014 -1.8958 -0.2296 1.3681 22049TIP3 OH222720 10.998 6.952 10.211 -0.4521 -0.1598 0.2195 22049TIP3 H122721 10.984 6.953 10.305 0.7505 0.4406 0.4103 22049TIP3 H222722 10.915 6.981 10.173 -0.9150 -0.3285 1.0918 22050TIP3 OH222723 10.645 3.545 4.620 0.5769 -0.3553 0.7372 22050TIP3 H122724 10.727 3.584 4.590 -0.6728 1.3074 -0.7351 22050TIP3 H222725 10.613 3.607 4.686 -0.6932 0.3899 -0.5329 22051TIP3 OH222726 0.736 7.263 0.762 0.3931 -0.5620 0.0782 22051TIP3 H122727 0.645 7.253 0.734 0.1671 -0.1413 0.6500 22051TIP3 H222728 0.784 7.279 0.681 -0.0998 -0.3864 -0.1842 22052TIP3 OH222729 1.687 10.709 10.138 0.3508 -0.3668 0.5734 22052TIP3 H122730 1.722 10.646 10.202 -0.6591 -1.0494 0.4874 22052TIP3 H222731 1.708 10.794 10.175 -0.1722 -0.7462 1.8305 22053TIP3 OH222732 0.479 4.132 10.192 0.6219 -0.4454 0.0364 22053TIP3 H122733 0.456 4.181 10.113 -1.5631 1.7010 1.8480 22053TIP3 H222734 0.408 4.068 10.201 0.7787 -0.5778 0.3436 22054TIP3 OH222735 3.885 5.127 3.342 0.5036 0.3508 0.0551 22054TIP3 H122736 3.851 5.189 3.277 -1.5804 -0.4875 0.2956 22054TIP3 H222737 3.930 5.060 3.290 0.8107 0.8609 -0.3500 22055TIP3 OH222738 11.319 9.371 10.079 -0.4658 0.1111 -0.3720 22055TIP3 H122739 11.358 9.429 10.013 -0.0493 0.7892 0.4476 22055TIP3 H222740 11.391 9.315 10.108 0.0317 1.5438 1.3356 22056TIP3 OH222741 5.211 3.618 8.108 -0.0341 0.3363 0.0691 22056TIP3 H122742 5.283 3.631 8.046 -1.4758 0.7350 -1.5924 22056TIP3 H222743 5.133 3.643 8.060 -1.4687 -1.4014 1.3468 22057TIP3 OH222744 1.601 10.798 11.013 0.0302 0.3728 0.7018 22057TIP3 H122745 1.556 10.878 11.040 -1.0495 0.5270 -1.3436 22057TIP3 H222746 1.672 10.787 11.076 0.5237 3.2213 0.7551 22058TIP3 OH222747 5.260 6.432 3.868 -0.2956 -0.1673 0.2979 22058TIP3 H122748 5.351 6.436 3.900 0.1804 0.1881 -1.0580 22058TIP3 H222749 5.212 6.388 3.939 0.8652 -0.0576 1.1779 22059TIP3 OH222750 10.115 1.389 3.021 -0.3723 0.3232 -0.2081 22059TIP3 H122751 10.144 1.478 3.005 0.8162 0.3345 1.5829 22059TIP3 H222752 10.174 1.335 2.968 -0.5095 0.5714 -0.6118 22060TIP3 OH222753 1.265 1.642 12.822 0.4015 -0.3028 0.5803 22060TIP3 H122754 1.310 1.709 12.771 0.3118 -0.4554 0.2982 22060TIP3 H222755 1.334 1.605 12.878 0.4978 -0.1273 0.5788 22061TIP3 OH222756 2.529 3.264 4.092 -0.4606 -0.1492 -0.0929 22061TIP3 H122757 2.449 3.223 4.123 0.2282 -2.9811 -1.6900 22061TIP3 H222758 2.508 3.292 4.003 0.0632 -0.1429 -0.2171 22062TIP3 OH222759 5.190 1.262 12.939 -0.1917 -0.3162 -0.0292 22062TIP3 H122760 5.184 1.355 12.915 -1.1821 0.1857 1.9727 22062TIP3 H222761 5.282 1.240 12.925 -0.1218 0.6773 -1.4266 22063TIP3 OH222762 1.746 1.223 0.877 -0.3011 0.3117 0.1311 22063TIP3 H122763 1.831 1.268 0.876 -0.5095 0.7099 0.1004 22063TIP3 H222764 1.768 1.132 0.897 0.0582 0.5768 1.0474 22064TIP3 OH222765 6.989 8.204 8.608 0.1682 0.0481 0.2889 22064TIP3 H122766 6.982 8.154 8.527 -0.2979 -2.2410 1.6578 22064TIP3 H222767 7.008 8.293 8.579 -2.0100 -0.2282 -2.4113 22065TIP3 OH222768 5.039 10.216 2.138 -0.8106 -0.7645 -0.5312 22065TIP3 H122769 5.003 10.188 2.222 -0.0721 -0.9068 -0.2644 22065TIP3 H222770 4.968 10.200 2.076 -0.5891 -2.8002 -0.3191 22066TIP3 OH222771 4.299 3.481 12.837 0.7858 0.1054 0.5468 22066TIP3 H122772 4.248 3.410 12.877 -1.4985 1.4591 0.2369 22066TIP3 H222773 4.332 3.444 12.755 -1.6119 -0.2360 -0.3384 22067TIP3 OH222774 7.529 7.806 4.047 0.7277 0.4508 -0.7491 22067TIP3 H122775 7.481 7.746 4.104 -0.7549 0.6990 -1.6893 22067TIP3 H222776 7.568 7.869 4.107 1.3543 -0.7542 0.1653 22068TIP3 OH222777 4.430 5.062 12.340 0.4935 0.0646 0.4334 22068TIP3 H122778 4.403 5.037 12.252 -1.6416 1.7399 0.5361 22068TIP3 H222779 4.387 5.145 12.356 0.7122 -0.2380 3.1281 22069TIP3 OH222780 11.869 8.458 2.340 -0.3531 -0.1326 -0.2430 22069TIP3 H122781 11.780 8.445 2.372 -0.3436 -2.0166 -0.8627 22069TIP3 H222782 11.903 8.370 2.327 0.8192 0.5420 -2.2091 22070TIP3 OH222783 10.163 6.064 1.624 0.1687 0.2709 0.2229 22070TIP3 H122784 10.235 6.098 1.677 0.2912 0.4544 -0.0623 22070TIP3 H222785 10.156 6.124 1.550 1.9546 -1.6148 -1.5987 22071TIP3 OH222786 5.843 4.549 9.387 -0.1015 -0.5950 0.3091 22071TIP3 H122787 5.866 4.597 9.307 -0.5382 -0.9452 -0.0378 22071TIP3 H222788 5.748 4.537 9.380 0.0297 -1.7053 0.2726 22072TIP3 OH222789 7.468 0.238 9.560 -0.1904 0.1346 0.0569 22072TIP3 H122790 7.471 0.329 9.530 0.7786 -0.6190 -2.3103 22072TIP3 H222791 7.536 0.232 9.627 0.7809 0.8174 -0.8411 22073TIP3 OH222792 1.379 0.874 0.624 0.1603 -0.2254 0.4878 22073TIP3 H122793 1.467 0.878 0.662 -0.4566 -0.2152 1.9775 22073TIP3 H222794 1.369 0.783 0.596 1.7807 0.4186 -2.6540 22074TIP3 OH222795 2.376 2.534 12.781 0.4906 0.6051 0.0896 22074TIP3 H122796 2.444 2.481 12.821 -0.0298 0.4876 0.8331 22074TIP3 H222797 2.353 2.598 12.847 -1.9721 -0.9941 0.9383 22075TIP3 OH222798 2.723 11.677 9.982 0.3267 -0.3161 0.1384 22075TIP3 H122799 2.782 11.701 9.911 1.5781 0.3234 1.3597 22075TIP3 H222800 2.771 11.698 10.062 -1.5602 0.2683 1.1872 22076TIP3 OH222801 6.079 2.697 12.870 -0.0686 -0.0993 0.5578 22076TIP3 H122802 6.001 2.675 12.922 1.2689 -0.6733 2.4530 22076TIP3 H222803 6.152 2.668 12.925 1.4600 -0.9407 -1.7885 22077TIP3 OH222804 0.612 9.475 12.107 0.3438 -0.7677 -0.0889 22077TIP3 H122805 0.613 9.399 12.049 -0.3570 0.4236 -1.7290 22077TIP3 H222806 0.634 9.549 12.050 0.5242 0.3388 1.3596 22078TIP3 OH222807 6.899 10.995 4.137 0.1221 -0.1719 -0.2995 22078TIP3 H122808 6.932 10.972 4.051 1.5817 0.5068 0.0472 22078TIP3 H222809 6.913 11.090 4.144 -0.1130 -0.1912 0.6224 22079TIP3 OH222810 8.771 11.693 1.959 0.3832 -0.7353 0.4295 22079TIP3 H122811 8.754 11.723 1.870 0.8655 -1.5753 0.0432 22079TIP3 H222812 8.861 11.722 1.977 -0.2891 0.9521 1.3058 22080TIP3 OH222813 10.281 7.885 8.761 0.8284 0.3463 -0.2596 22080TIP3 H122814 10.252 7.912 8.674 -0.4275 -1.0219 -0.3156 22080TIP3 H222815 10.363 7.932 8.775 0.9379 0.7818 -2.0841 22081TIP3 OH222816 -0.005 2.516 0.573 0.1080 -0.4602 -0.8304 22081TIP3 H122817 0.059 2.455 0.536 1.6248 0.1505 0.6607 22081TIP3 H222818 0.031 2.539 0.658 -0.2216 2.7599 -1.4374 22082TIP3 OH222819 8.454 11.761 9.360 0.1291 -0.2978 -0.3477 22082TIP3 H122820 8.404 11.748 9.279 -0.6786 -1.9677 0.3838 22082TIP3 H222821 8.494 11.675 9.377 1.2082 0.3397 0.4431 22083TIP3 OH222822 6.832 4.356 9.812 -0.2425 0.3535 0.0448 22083TIP3 H122823 6.830 4.424 9.745 0.6999 1.1770 0.8241 22083TIP3 H222824 6.775 4.287 9.778 -0.8880 1.3463 -0.9564 22084TIP3 OH222825 8.872 1.254 4.067 0.6606 0.3082 -0.0412 22084TIP3 H122826 8.886 1.347 4.083 0.5088 0.0745 1.7101 22084TIP3 H222827 8.937 1.210 4.122 -0.0662 -0.6135 0.1224 22085TIP3 OH222828 4.231 7.827 11.195 0.0500 -0.4144 0.0542 22085TIP3 H122829 4.245 7.824 11.290 2.2193 -0.0459 -0.1957 22085TIP3 H222830 4.228 7.920 11.175 1.4838 -0.4411 -0.4246 22086TIP3 OH222831 7.131 6.148 11.306 -0.2011 0.1243 0.5931 22086TIP3 H122832 7.149 6.107 11.390 -0.5711 -1.4675 -0.0749 22086TIP3 H222833 7.035 6.152 11.300 -0.1955 -0.6285 -0.1390 22087TIP3 OH222834 9.478 11.560 9.973 0.3049 0.1629 -0.4305 22087TIP3 H122835 9.423 11.494 10.017 -1.3550 1.0871 -1.0084 22087TIP3 H222836 9.511 11.614 10.045 -1.8235 1.2427 -0.1707 22088TIP3 OH222837 7.232 4.081 9.811 -0.5269 0.1582 0.1943 22088TIP3 H122838 7.260 4.165 9.846 0.5325 0.0498 -0.3684 22088TIP3 H222839 7.235 4.021 9.885 2.2153 -0.1972 -0.1142 22089TIP3 OH222840 6.751 9.019 9.927 0.1914 -0.0350 0.6920 22089TIP3 H122841 6.761 8.940 9.874 0.5147 -0.5594 1.5120 22089TIP3 H222842 6.697 9.077 9.874 1.3290 -0.1401 -0.6379 22090TIP3 OH222843 8.923 11.282 2.002 -0.1679 0.5309 0.2322 22090TIP3 H122844 8.924 11.203 1.948 -0.8799 0.7416 -0.1121 22090TIP3 H222845 8.954 11.254 2.088 -0.1975 -0.0696 0.0486 22091TIP3 OH222846 3.904 2.857 1.062 0.3592 -0.0037 -0.4088 22091TIP3 H122847 3.957 2.777 1.059 -0.4788 -0.5400 -2.1755 22091TIP3 H222848 3.863 2.855 1.148 2.0789 -0.2968 0.4475 22092TIP3 OH222849 7.320 1.082 8.348 0.1853 -0.0692 0.0880 22092TIP3 H122850 7.410 1.112 8.335 0.1355 0.3539 0.6738 22092TIP3 H222851 7.268 1.134 8.287 0.3071 -0.1553 -0.0913 22093TIP3 OH222852 2.844 1.129 11.399 -0.0994 -0.0210 -0.2589 22093TIP3 H122853 2.798 1.049 11.423 -0.7003 0.4221 0.0716 22093TIP3 H222854 2.829 1.189 11.471 -0.5208 0.7467 -0.9683 22094TIP3 OH222855 6.893 1.784 2.527 0.1425 0.2191 0.1391 22094TIP3 H122856 6.816 1.795 2.472 0.3794 0.5419 -0.1320 22094TIP3 H222857 6.959 1.841 2.487 1.1812 -1.5955 -0.8892 22095TIP3 OH222858 10.000 3.719 0.271 -0.5147 -0.3075 0.2549 22095TIP3 H122859 9.960 3.664 0.339 -0.2988 -1.6329 -0.6484 22095TIP3 H222860 9.954 3.694 0.191 0.7808 -0.4562 -0.4669 22096TIP3 OH222861 9.776 3.217 11.157 -0.4952 0.6592 0.1371 22096TIP3 H122862 9.788 3.188 11.247 0.8124 0.4062 -0.0922 22096TIP3 H222863 9.834 3.292 11.148 0.0694 0.1462 -0.7264 22097TIP3 OH222864 10.493 5.214 11.800 -0.4451 0.3083 -0.0291 22097TIP3 H122865 10.576 5.171 11.777 -1.6329 -1.7083 -0.7785 22097TIP3 H222866 10.459 5.245 11.716 -0.2026 1.6820 0.3523 22098TIP3 OH222867 3.513 0.607 1.638 0.0297 0.3454 -0.4331 22098TIP3 H122868 3.448 0.647 1.579 -1.2154 -0.5976 0.2437 22098TIP3 H222869 3.475 0.522 1.660 1.0257 0.2036 0.8094 22099TIP3 OH222870 0.273 0.531 12.775 -0.3153 -0.2143 -0.4529 22099TIP3 H122871 0.315 0.454 12.815 0.1611 1.5557 2.8057 22099TIP3 H222872 0.338 0.600 12.782 -0.9323 0.7064 -2.8175 22100TIP3 OH222873 5.019 8.629 11.355 -0.6412 0.1389 0.5036 22100TIP3 H122874 5.076 8.580 11.296 -1.8689 -0.9533 0.1879 22100TIP3 H222875 5.031 8.721 11.328 0.5942 -0.1103 0.1432 22101TIP3 OH222876 8.811 10.256 12.607 0.2788 -0.2865 -0.1384 22101TIP3 H122877 8.876 10.294 12.666 0.3320 -1.1923 0.4046 22101TIP3 H222878 8.831 10.163 12.607 -0.6100 -0.4831 -0.4797 22102TIP3 OH222879 0.700 10.416 11.961 0.4393 0.0786 0.6458 22102TIP3 H122880 0.736 10.459 12.039 3.0568 -1.1093 0.2343 22102TIP3 H222881 0.717 10.477 11.890 -1.6216 1.0062 0.8968 22103TIP3 OH222882 9.040 9.444 1.652 -0.1115 -0.2007 -0.5846 22103TIP3 H122883 9.079 9.369 1.607 -0.3566 -0.4471 -0.3955 22103TIP3 H222884 9.112 9.484 1.699 -0.2316 -1.2135 0.5301 22104TIP3 OH222885 5.973 1.900 8.464 0.7384 0.4049 0.1056 22104TIP3 H122886 5.950 1.899 8.371 -0.5317 -1.1710 0.3805 22104TIP3 H222887 6.041 1.833 8.473 -0.5594 -0.9022 0.5819 22105TIP3 OH222888 0.468 9.851 3.540 -0.5452 0.3815 0.5531 22105TIP3 H122889 0.550 9.807 3.521 -1.0087 0.0184 -0.7475 22105TIP3 H222890 0.486 9.944 3.525 -0.7143 0.1722 -1.2102 22106TIP3 OH222891 0.156 10.288 2.885 -0.4817 -0.3235 0.0894 22106TIP3 H122892 0.101 10.231 2.831 -2.5743 2.8266 -1.3710 22106TIP3 H222893 0.235 10.302 2.832 -0.2396 -1.2341 0.1787 22107TIP3 OH222894 3.328 8.363 8.506 -0.1756 -0.2745 -0.5704 22107TIP3 H122895 3.263 8.431 8.524 1.5564 0.9981 1.2794 22107TIP3 H222896 3.410 8.410 8.494 0.4937 -1.8296 -2.9192 22108TIP3 OH222897 4.000 1.916 8.698 0.1614 -0.1864 -0.5750 22108TIP3 H122898 4.029 1.871 8.777 -0.1748 0.5632 -0.0213 22108TIP3 H222899 4.008 2.009 8.718 -2.7533 0.1005 -0.2956 22109TIP3 OH222900 3.875 1.512 11.838 0.6098 0.0844 -0.2829 22109TIP3 H122901 3.830 1.596 11.840 1.1706 0.5192 -2.6666 22109TIP3 H222902 3.812 1.450 11.873 0.1209 1.4398 1.3801 22110TIP3 OH222903 7.814 11.568 2.363 0.0071 0.2148 0.5132 22110TIP3 H122904 7.853 11.651 2.335 -0.5628 -0.4677 -2.7070 22110TIP3 H222905 7.791 11.523 2.281 2.5092 -4.2641 1.9007 22111TIP3 OH222906 11.309 7.124 10.947 0.0077 0.1197 -0.2630 22111TIP3 H122907 11.330 7.212 10.915 -1.6849 -0.1797 -2.3861 22111TIP3 H222908 11.381 7.070 10.914 -0.1922 0.3193 -1.0515 22112TIP3 OH222909 8.005 3.277 4.302 0.1952 0.0471 -0.9908 22112TIP3 H122910 8.015 3.337 4.376 -0.7009 -2.8157 1.6418 22112TIP3 H222911 7.926 3.306 4.258 -0.8138 0.2182 0.8511 22113TIP3 OH222912 0.349 5.329 2.943 0.6682 0.6000 0.0468 22113TIP3 H122913 0.304 5.245 2.948 2.8837 -0.5650 2.5241 22113TIP3 H222914 0.362 5.344 2.850 1.2758 -2.4360 -0.4545 22114TIP3 OH222915 5.513 10.788 0.288 0.6779 0.4186 0.7189 22114TIP3 H122916 5.513 10.834 0.372 -1.6940 -0.4371 1.2581 22114TIP3 H222917 5.546 10.700 0.309 0.2899 0.2719 0.7107 22115TIP3 OH222918 9.650 8.923 1.718 0.0610 -0.3456 -0.2091 22115TIP3 H122919 9.736 8.926 1.759 -0.2303 0.2838 0.3729 22115TIP3 H222920 9.640 9.009 1.676 -0.8231 0.1322 0.8939 22116TIP3 OH222921 10.532 8.102 3.288 0.2979 -0.3666 -0.0872 22116TIP3 H122922 10.565 8.170 3.228 -0.5837 -1.3035 -1.7113 22116TIP3 H222923 10.468 8.148 3.342 1.2241 0.5389 0.2831 22117TIP3 OH222924 11.123 4.814 0.565 -0.4190 -0.3477 -0.4311 22117TIP3 H122925 11.067 4.752 0.519 -0.6379 -0.8432 0.4905 22117TIP3 H222926 11.109 4.796 0.658 0.6781 0.0473 -0.1698 22118TIP3 OH222927 1.724 5.709 9.107 -0.7304 0.0507 0.6746 22118TIP3 H122928 1.751 5.620 9.082 -2.1685 -0.3278 0.3999 22118TIP3 H222929 1.735 5.711 9.202 2.2340 0.6316 0.4316 22119TIP3 OH222930 3.562 8.998 4.532 -0.5887 0.1450 -0.4703 22119TIP3 H122931 3.504 9.074 4.528 0.7345 1.1498 -2.9905 22119TIP3 H222932 3.629 9.022 4.597 0.4142 1.6838 -1.9823 22120TIP3 OH222933 3.400 2.626 0.203 -0.0033 -0.0955 -0.2779 22120TIP3 H122934 3.310 2.597 0.187 0.4392 -0.9981 -1.3026 22120TIP3 H222935 3.452 2.546 0.195 0.9218 0.4625 0.0235 22121TIP3 OH222936 9.700 5.315 0.719 -0.0791 0.2270 0.4241 22121TIP3 H122937 9.705 5.261 0.640 -0.6330 -0.3977 0.8041 22121TIP3 H222938 9.665 5.399 0.690 0.8911 0.4349 -0.1947 22122TIP3 OH222939 1.787 11.884 3.129 -0.8165 -0.2869 -0.5364 22122TIP3 H122940 1.701 11.863 3.091 -1.7327 1.1574 0.6527 22122TIP3 H222941 1.776 11.867 3.223 -0.2591 1.2492 -0.1677 22123TIP3 OH222942 7.071 6.948 11.514 0.0828 0.0155 -0.4624 22123TIP3 H122943 7.041 6.889 11.445 1.2963 0.0341 -1.0221 22123TIP3 H222944 7.030 6.914 11.593 -2.3431 0.7185 -1.3249 22124TIP3 OH222945 10.218 11.686 12.697 -0.2422 0.5154 0.6376 22124TIP3 H122946 10.192 11.773 12.668 -0.2500 0.7343 1.2883 22124TIP3 H222947 10.281 11.656 12.631 -1.4013 0.3752 -0.4270 22125TIP3 OH222948 5.299 1.976 2.957 -0.0770 0.2343 0.1308 22125TIP3 H122949 5.207 1.997 2.973 -0.2188 -1.0835 1.2347 22125TIP3 H222950 5.330 1.941 3.041 1.2400 0.0129 -0.4310 22126TIP3 OH222951 1.179 6.701 12.708 -0.5602 0.1439 -0.1374 22126TIP3 H122952 1.166 6.620 12.660 -0.3981 -0.7267 1.2406 22126TIP3 H222953 1.098 6.713 12.758 -0.5570 0.8007 -0.2703 22127TIP3 OH222954 0.158 2.570 3.631 0.1574 -0.3356 0.2962 22127TIP3 H122955 0.198 2.485 3.649 -0.4059 -0.5290 0.6700 22127TIP3 H222956 0.188 2.626 3.702 1.3371 0.0591 -0.4981 22128TIP3 OH222957 5.489 5.611 8.798 0.4420 0.6764 -0.5039 22128TIP3 H122958 5.428 5.538 8.798 -0.3123 1.2951 -0.8712 22128TIP3 H222959 5.508 5.627 8.706 -0.0354 1.4601 -0.4736 22129TIP3 OH222960 6.105 10.129 2.070 -0.1561 -0.0926 0.0762 22129TIP3 H122961 6.147 10.214 2.083 0.1994 -0.4078 1.2128 22129TIP3 H222962 6.140 10.075 2.142 -0.3745 -1.1903 -0.6222 22130TIP3 OH222963 1.247 6.485 11.722 0.0800 -0.1880 0.0565 22130TIP3 H122964 1.236 6.423 11.794 2.0099 0.9799 1.4542 22130TIP3 H222965 1.281 6.433 11.650 0.8125 -0.9183 0.9119 22131TIP3 OH222966 0.709 10.637 9.872 0.3790 0.1048 0.4833 22131TIP3 H122967 0.707 10.651 9.966 0.0221 -0.3170 0.5434 22131TIP3 H222968 0.780 10.692 9.840 2.0953 -1.5472 1.2933 22132TIP3 OH222969 2.558 5.892 1.002 -0.1580 0.2487 0.1612 22132TIP3 H122970 2.601 5.839 0.934 1.8368 0.3705 1.2358 22132TIP3 H222971 2.602 5.866 1.083 -1.3398 1.2917 1.1758 22133TIP3 OH222972 7.548 8.609 3.707 0.2851 -0.7523 -0.4197 22133TIP3 H122973 7.555 8.517 3.733 -0.1662 -0.2923 1.5443 22133TIP3 H222974 7.517 8.653 3.786 -0.2939 0.9721 -1.5545 22134TIP3 OH222975 4.168 9.907 11.371 0.0704 0.1237 -0.2707 22134TIP3 H122976 4.220 9.961 11.312 -3.3455 0.6100 -3.2017 22134TIP3 H222977 4.145 9.965 11.443 -2.3011 2.3543 -2.6191 22135TIP3 OH222978 8.633 10.498 1.749 -0.5798 -0.3463 -0.8145 22135TIP3 H122979 8.549 10.503 1.703 -0.5361 0.0583 -0.8515 22135TIP3 H222980 8.688 10.564 1.706 -0.2948 -0.4970 -0.6832 22136TIP3 OH222981 11.077 11.142 0.312 -0.0916 -0.1463 -0.6628 22136TIP3 H122982 11.171 11.127 0.305 0.2712 1.7985 -0.4707 22136TIP3 H222983 11.049 11.088 0.386 1.1089 0.1792 0.0503 22137TIP3 OH222984 9.349 0.543 10.647 -0.1069 -0.2459 -0.3715 22137TIP3 H122985 9.323 0.502 10.565 -0.7530 -0.9775 0.1845 22137TIP3 H222986 9.274 0.595 10.674 0.5870 1.0825 -0.8993 22138TIP3 OH222987 0.772 9.142 0.554 -0.0300 0.5748 0.0080 22138TIP3 H122988 0.865 9.127 0.571 -0.3698 -1.0887 0.5586 22138TIP3 H222989 0.771 9.208 0.484 1.7154 -2.5243 -3.2940 22139TIP3 OH222990 2.218 2.865 10.271 -0.3366 -0.4555 0.4057 22139TIP3 H122991 2.165 2.911 10.337 1.5492 -0.1575 1.7828 22139TIP3 H222992 2.197 2.910 10.189 0.7822 2.4074 1.5515 22140TIP3 OH222993 9.930 9.419 9.212 -0.2458 0.1144 0.1465 22140TIP3 H122994 9.961 9.416 9.122 1.5265 0.7444 0.6909 22140TIP3 H222995 10.009 9.410 9.265 -0.9563 1.9212 1.6308 22141TIP3 OH222996 9.525 0.905 10.399 0.0332 0.3056 0.7050 22141TIP3 H122997 9.613 0.866 10.399 1.0752 2.4751 0.4891 22141TIP3 H222998 9.522 0.955 10.317 -1.2655 0.6078 0.9212 22142TIP3 OH222999 0.284 1.143 12.686 0.0094 0.6628 0.0686 22142TIP3 H123000 0.200 1.166 12.646 1.0749 1.5633 -1.8309 22142TIP3 H223001 0.276 1.050 12.706 -1.9210 1.0407 1.2875 22143TIP3 OH223002 0.961 3.689 8.580 -0.0857 0.7185 -0.6262 22143TIP3 H123003 0.926 3.626 8.643 -0.3516 -0.1771 -1.6392 22143TIP3 H223004 0.979 3.767 8.632 -0.2588 -0.0050 0.5644 22144TIP3 OH223005 7.490 1.583 3.248 0.1603 0.0073 -0.7381 22144TIP3 H123006 7.527 1.494 3.252 0.2869 0.0952 0.1269 22144TIP3 H223007 7.566 1.641 3.249 0.0288 0.2254 2.1005 22145TIP3 OH223008 10.456 10.616 3.590 0.4270 0.4551 -0.1239 22145TIP3 H123009 10.384 10.555 3.578 1.2191 -0.6096 0.4031 22145TIP3 H223010 10.527 10.581 3.537 0.1280 2.3319 -1.8892 22146TIP3 OH223011 4.508 2.849 9.280 -0.1182 0.6939 -1.0621 22146TIP3 H123012 4.582 2.899 9.245 -1.2052 2.3671 -1.1276 22146TIP3 H223013 4.493 2.779 9.217 0.8678 0.8432 -1.4802 22147TIP3 OH223014 8.293 11.824 12.416 -0.2094 0.7533 -0.8379 22147TIP3 H123015 8.348 11.841 12.340 1.8380 -0.7611 0.2201 22147TIP3 H223016 8.348 11.773 12.475 -2.1124 0.8815 1.1780 22148TIP3 OH223017 5.105 10.632 3.720 0.0704 -0.0698 -0.2419 22148TIP3 H123018 5.085 10.575 3.794 2.0574 -2.4070 -1.3896 22148TIP3 H223019 5.034 10.616 3.658 0.1891 -0.7045 -0.2217 22149TIP3 OH223020 7.444 6.862 1.216 -0.0892 0.2423 -0.2592 22149TIP3 H123021 7.414 6.823 1.134 -0.6027 1.4623 -0.6688 22149TIP3 H223022 7.502 6.933 1.190 0.2053 0.2750 0.4508 22150TIP3 OH223023 0.646 9.437 4.276 0.3535 -0.0421 -0.4851 22150TIP3 H123024 0.645 9.532 4.260 1.6925 0.3054 1.2306 22150TIP3 H223025 0.628 9.399 4.190 -1.4958 1.7528 -0.9804 22151TIP3 OH223026 5.254 9.505 8.200 0.2970 -0.4424 0.9470 22151TIP3 H123027 5.206 9.587 8.188 0.2992 -0.6561 -0.6450 22151TIP3 H223028 5.334 9.531 8.246 -0.3777 0.2034 1.8156 22152TIP3 OH223029 1.539 6.011 1.558 -0.1888 0.3780 -0.1148 22152TIP3 H123030 1.508 6.070 1.490 -0.4630 0.9081 0.4666 22152TIP3 H223031 1.511 6.051 1.640 0.7614 0.1177 0.3528 22153TIP3 OH223032 11.308 3.229 11.920 0.6756 0.5674 0.2985 22153TIP3 H123033 11.395 3.242 11.958 0.1438 -0.9660 2.1865 22153TIP3 H223034 11.249 3.278 11.977 0.0522 -0.2945 0.4153 22154TIP3 OH223035 3.345 0.235 11.419 -0.3038 -0.0808 -0.6374 22154TIP3 H123036 3.259 0.192 11.412 -0.7411 0.7379 -0.4891 22154TIP3 H223037 3.366 0.261 11.329 0.2321 -1.1026 -0.8136 22155TIP3 OH223038 6.415 2.270 9.492 0.5349 -0.2291 -0.4908 22155TIP3 H123039 6.373 2.192 9.457 -0.3018 -0.5336 1.1057 22155TIP3 H223040 6.353 2.341 9.473 -0.7099 -0.6493 1.7014 22156TIP3 OH223041 10.210 6.878 4.796 0.3241 -0.2084 -0.7132 22156TIP3 H123042 10.296 6.899 4.833 1.7698 -2.2023 -2.7093 22156TIP3 H223043 10.201 6.938 4.722 -0.1158 0.1050 -0.4134 22157TIP3 OH223044 2.123 7.972 12.384 -0.1904 -0.2786 -0.2335 22157TIP3 H123045 2.038 7.968 12.427 -0.3040 -1.5282 -0.5457 22157TIP3 H223046 2.173 8.037 12.435 -1.2213 0.2647 0.1122 22158TIP3 OH223047 1.013 7.512 11.785 -0.1795 0.0531 0.4460 22158TIP3 H123048 1.008 7.605 11.808 -2.4266 -0.0663 0.6662 22158TIP3 H223049 1.002 7.509 11.690 1.9920 0.0952 0.1468 22159TIP3 OH223050 9.602 9.052 3.402 -0.3934 -0.3182 -0.1522 22159TIP3 H123051 9.510 9.066 3.380 -0.5052 -0.2155 0.3634 22159TIP3 H223052 9.628 8.977 3.350 -0.5207 0.1950 -0.9810 22160TIP3 OH223053 9.447 -0.009 12.485 0.8144 0.2055 -0.2961 22160TIP3 H123054 9.381 0.058 12.466 1.2144 0.6783 -0.0541 22160TIP3 H223055 9.463 -0.001 12.579 0.1308 -0.9303 -0.0608 22161TIP3 OH223056 0.013 10.287 11.123 -0.2207 -0.3383 -0.9278 22161TIP3 H123057 -0.036 10.239 11.056 1.1017 -1.6365 -1.0180 22161TIP3 H223058 0.105 10.265 11.105 0.2209 0.0700 0.7206 22162TIP3 OH223059 6.996 0.934 9.124 -0.1880 0.4352 -0.1890 22162TIP3 H123060 6.987 0.899 9.212 -1.5348 -0.3907 -0.6077 22162TIP3 H223061 7.008 0.856 9.069 0.5609 0.9315 -0.7529 22163TIP3 OH223062 11.495 10.670 10.008 -0.1298 -0.0956 -0.0992 22163TIP3 H123063 11.410 10.695 9.970 -0.0351 0.3699 -0.0116 22163TIP3 H223064 11.472 10.624 10.089 -0.3780 -2.2166 -1.3077 22164TIP3 OH223065 9.381 1.028 2.825 0.0202 0.4934 0.0913 22164TIP3 H123066 9.377 1.045 2.731 -0.6303 -2.1152 -0.4246 22164TIP3 H223067 9.334 0.946 2.836 1.1456 0.1163 2.5490 22165TIP3 OH223068 8.560 9.157 11.037 -0.6230 0.0669 0.5816 22165TIP3 H123069 8.541 9.141 11.130 0.0324 2.0944 1.1194 22165TIP3 H223070 8.554 9.252 11.028 -1.7234 -0.1589 -1.7125 22166TIP3 OH223071 0.960 5.584 0.272 0.1510 0.5625 0.0440 22166TIP3 H123072 0.966 5.629 0.357 -0.2433 -0.3992 0.5971 22166TIP3 H223073 1.045 5.540 0.262 0.1572 0.5870 -0.0138 22167TIP3 OH223074 3.136 5.139 1.832 0.3762 0.3515 -0.5168 22167TIP3 H123075 3.154 5.102 1.918 -0.2361 1.3810 0.0818 22167TIP3 H223076 3.050 5.105 1.808 1.1622 -1.0930 -1.4023 22168TIP3 OH223077 10.249 1.413 2.571 -0.4358 0.0696 0.1034 22168TIP3 H123078 10.291 1.334 2.604 0.8755 1.7729 2.8054 22168TIP3 H223079 10.321 1.470 2.544 -1.3568 0.3663 -1.9472 22169TIP3 OH223080 8.450 1.525 1.729 0.6205 -0.2637 -0.0001 22169TIP3 H123081 8.537 1.515 1.768 0.3436 -1.0746 0.4346 22169TIP3 H223082 8.433 1.442 1.684 0.5195 0.2931 -1.0265 22170TIP3 OH223083 3.124 6.281 1.164 0.3441 -0.5434 0.2888 22170TIP3 H123084 3.112 6.338 1.088 -2.8609 -0.2184 0.8949 22170TIP3 H223085 3.219 6.281 1.179 0.7734 2.0615 -1.6580 22171TIP3 OH223086 10.943 4.195 9.114 0.0805 -0.7113 -0.0731 22171TIP3 H123087 10.976 4.245 9.040 -0.0073 -0.1386 0.2740 22171TIP3 H223088 10.992 4.113 9.111 2.2106 0.4473 0.9706 22172TIP3 OH223089 3.127 2.205 12.449 -0.7388 -0.3349 -0.3748 22172TIP3 H123090 3.181 2.239 12.378 0.1759 1.2059 0.9694 22172TIP3 H223091 3.037 2.221 12.420 -0.3719 0.8296 -0.9357 22173TIP3 OH223092 4.936 10.698 9.805 0.2798 -0.1495 0.0890 22173TIP3 H123093 4.860 10.756 9.798 0.3467 0.0401 0.8681 22173TIP3 H223094 5.011 10.755 9.787 0.3034 -0.1324 0.2412 22174TIP3 OH223095 11.459 10.336 5.005 0.0272 -0.0411 -0.4800 22174TIP3 H123096 11.389 10.382 5.052 0.7859 1.4045 -0.7254 22174TIP3 H223097 11.476 10.258 5.059 1.6530 2.0884 2.4031 22175TIP3 OH223098 5.777 5.678 10.084 -0.0250 0.3993 -0.5550 22175TIP3 H123099 5.776 5.747 10.150 -1.2125 0.7499 -0.9197 22175TIP3 H223100 5.850 5.621 10.110 0.8249 1.6429 -0.1117 22176TIP3 OH223101 10.140 6.739 8.631 0.1568 0.3451 0.3817 22176TIP3 H123102 10.080 6.765 8.701 0.1593 0.8413 0.2021 22176TIP3 H223103 10.144 6.815 8.573 0.1492 -0.0633 -0.1653 22177TIP3 OH223104 8.628 5.715 9.812 -0.6351 0.2055 -0.1276 22177TIP3 H123105 8.567 5.782 9.843 -2.9676 -2.4881 1.6571 22177TIP3 H223106 8.571 5.642 9.785 1.7251 -2.3703 1.3268 22178TIP3 OH223107 7.829 10.725 12.518 0.1960 0.4148 0.2541 22178TIP3 H123108 7.793 10.700 12.603 0.0686 -2.7945 -0.5838 22178TIP3 H223109 7.899 10.662 12.503 1.7108 2.3141 -1.0900 22179TIP3 OH223110 9.569 10.737 12.297 0.1871 0.4443 0.6164 22179TIP3 H123111 9.560 10.724 12.392 -0.9056 0.7962 0.5814 22179TIP3 H223112 9.496 10.794 12.275 1.4579 1.8059 -0.1698 22180TIP3 OH223113 8.491 7.996 1.104 -0.4657 0.0214 -0.3719 22180TIP3 H123114 8.538 8.017 1.185 0.2665 1.2132 -1.0746 22180TIP3 H223115 8.552 7.944 1.052 -0.6655 -0.1351 -0.4514 22181TIP3 OH223116 7.793 9.475 11.422 -0.4032 -0.2606 -0.2945 22181TIP3 H123117 7.805 9.567 11.399 -0.5177 0.0041 0.6423 22181TIP3 H223118 7.717 9.447 11.371 -1.0764 0.4969 0.2691 22182TIP3 OH223119 6.945 4.820 0.455 -0.3809 0.1449 -0.1770 22182TIP3 H123120 6.957 4.816 0.360 -1.4376 0.3830 -0.3295 22182TIP3 H223121 7.010 4.883 0.485 -2.7637 3.3910 -1.2763 22183TIP3 OH223122 2.117 7.984 10.984 -0.4459 -0.3769 -0.3354 22183TIP3 H123123 2.136 8.017 11.072 -0.2356 -1.2699 -0.0366 22183TIP3 H223124 2.122 7.889 10.993 1.2458 -0.4576 -1.6896 22184TIP3 OH223125 4.110 8.816 0.226 -0.5847 -0.2070 -0.1756 22184TIP3 H123126 4.170 8.891 0.216 2.6940 -2.6610 -0.7278 22184TIP3 H223127 4.033 8.840 0.176 0.2056 2.8890 -0.1234 22185TIP3 OH223128 0.764 0.901 0.241 0.1723 -0.2802 -0.0503 22185TIP3 H123129 0.847 0.857 0.223 1.7006 1.7521 1.5454 22185TIP3 H223130 0.726 0.850 0.314 -1.1777 -2.5121 -2.1404 22186TIP3 OH223131 10.756 3.079 2.143 -0.7119 -0.1112 0.0314 22186TIP3 H123132 10.835 3.121 2.176 -0.0121 -1.1983 -0.2025 22186TIP3 H223133 10.684 3.133 2.177 -0.0246 -0.7456 2.7520 22187TIP3 OH223134 7.447 10.097 9.102 0.3750 -0.2345 -0.4660 22187TIP3 H123135 7.428 10.188 9.081 -1.1255 -0.4958 -0.3546 22187TIP3 H223136 7.467 10.098 9.196 1.4803 0.1179 -0.6885 22188TIP3 OH223137 5.544 1.137 0.407 0.3331 0.0698 0.4175 22188TIP3 H123138 5.583 1.222 0.390 1.1019 -0.0518 1.4422 22188TIP3 H223139 5.601 1.098 0.474 -1.8388 0.1098 2.4045 22189TIP3 OH223140 2.601 1.687 12.793 0.2239 0.2934 -0.2207 22189TIP3 H123141 2.525 1.675 12.850 0.5116 0.3324 0.1750 22189TIP3 H223142 2.674 1.701 12.853 0.7248 -0.7412 -0.5604 22190TIP3 OH223143 2.871 4.413 1.340 -0.4346 0.1146 0.3378 22190TIP3 H123144 2.790 4.431 1.387 0.7268 2.6333 1.5492 22190TIP3 H223145 2.873 4.476 1.268 -0.6690 -1.5877 -1.2290 22191TIP3 OH223146 11.133 8.916 11.074 -0.2111 0.0991 0.1142 22191TIP3 H123147 11.216 8.947 11.037 -1.3532 0.6921 -2.1168 22191TIP3 H223148 11.071 8.986 11.056 -1.8301 -1.5000 -0.8566 22192TIP3 OH223149 0.154 6.276 11.594 0.4986 0.1196 0.2380 22192TIP3 H123150 0.067 6.238 11.594 1.7095 -2.9080 0.8555 22192TIP3 H223151 0.168 6.305 11.504 -0.2623 -1.6448 -0.4850 22193TIP3 OH223152 11.697 4.920 1.886 0.7242 -0.1787 0.2071 22193TIP3 H123153 11.727 4.848 1.941 2.5363 -0.6485 -1.3003 22193TIP3 H223154 11.647 4.878 1.816 -1.9299 0.4427 1.5950 22194TIP3 OH223155 1.521 7.709 9.168 0.2897 0.0557 -0.4518 22194TIP3 H123156 1.487 7.785 9.216 0.1683 -0.0671 -0.3426 22194TIP3 H223157 1.613 7.704 9.194 -0.3356 -1.4749 1.7012 22195TIP3 OH223158 5.528 11.253 11.889 -0.3062 -0.2153 0.1416 22195TIP3 H123159 5.551 11.247 11.982 -1.1588 0.4282 0.4130 22195TIP3 H223160 5.445 11.205 11.883 -1.7243 2.0761 0.2957 22196TIP3 OH223161 6.872 4.147 1.909 0.4130 -0.0017 -0.3739 22196TIP3 H123162 6.912 4.060 1.910 -0.7199 -0.5420 0.3867 22196TIP3 H223163 6.903 4.188 1.990 1.5171 0.5841 -1.0833 22197TIP3 OH223164 9.115 9.049 0.595 -0.1648 0.5747 0.2559 22197TIP3 H123165 9.202 9.060 0.634 0.6960 0.1490 -1.4449 22197TIP3 H223166 9.055 9.068 0.666 1.3099 -0.2112 1.8048 22198TIP3 OH223167 3.914 11.873 2.107 0.3590 -0.3624 0.2846 22198TIP3 H123168 3.861 11.899 2.032 0.9334 -1.7736 -0.6391 22198TIP3 H223169 3.883 11.786 2.130 -2.0177 1.1667 3.7812 22199TIP3 OH223170 6.974 5.705 11.220 0.2311 -0.1169 0.0168 22199TIP3 H123171 7.001 5.785 11.266 -1.1045 1.2026 -1.3431 22199TIP3 H223172 6.938 5.649 11.289 1.1807 0.4416 1.0062 22200TIP3 OH223173 7.725 1.729 0.102 -0.1334 -0.4477 0.0172 22200TIP3 H123174 7.778 1.651 0.116 -0.7366 -1.5119 -2.8543 22200TIP3 H223175 7.784 1.792 0.062 -0.3072 -0.4662 -0.2677 22201TIP3 OH223176 9.518 9.669 0.199 0.4903 0.6833 -0.1178 22201TIP3 H123177 9.464 9.689 0.122 -1.2567 -2.3601 0.1867 22201TIP3 H223178 9.607 9.661 0.164 0.0056 1.0208 -1.4982 22202TIP3 OH223179 4.562 7.868 2.720 -0.6477 -0.2855 0.0481 22202TIP3 H123180 4.630 7.886 2.785 -0.3310 -1.8002 0.1623 22202TIP3 H223181 4.480 7.872 2.770 -0.3372 -2.5500 0.8514 22203TIP3 OH223182 9.712 6.804 11.154 0.6783 -0.6364 -0.8803 22203TIP3 H123183 9.702 6.781 11.062 1.3392 -1.0256 -0.8543 22203TIP3 H223184 9.806 6.801 11.170 0.5873 -0.3262 -0.2541 22204TIP3 OH223185 10.279 11.856 1.609 -0.3574 -0.2461 0.4691 22204TIP3 H123186 10.254 11.783 1.665 0.3549 -1.2514 -0.4679 22204TIP3 H223187 10.199 11.909 1.600 -0.4588 -0.0090 2.4422 22205TIP3 OH223188 9.612 8.292 4.000 -0.4546 -0.2889 -0.1607 22205TIP3 H123189 9.649 8.377 4.024 0.1402 -0.7025 0.4033 22205TIP3 H223190 9.571 8.307 3.914 -0.2085 0.5197 -0.1431 22206TIP3 OH223191 2.298 1.330 12.456 0.5398 0.2690 -0.0398 22206TIP3 H123192 2.386 1.366 12.462 0.7277 -0.1999 0.0243 22206TIP3 H223193 2.253 1.388 12.394 0.6776 0.9305 0.4638 22207TIP3 OH223194 10.729 1.179 10.190 0.0942 0.0241 -0.5342 22207TIP3 H123195 10.676 1.125 10.249 1.0839 0.6497 0.9929 22207TIP3 H223196 10.818 1.146 10.201 0.4928 1.0332 -0.6617 22208TIP3 OH223197 6.938 6.599 12.370 0.1263 0.2878 -0.5826 22208TIP3 H123198 6.922 6.613 12.463 -0.3169 0.4853 -0.6854 22208TIP3 H223199 6.990 6.674 12.343 -0.6937 0.8252 -0.7306 22209TIP3 OH223200 8.971 9.524 3.628 0.2561 -0.6957 -0.2803 22209TIP3 H123201 8.917 9.444 3.625 0.2713 -0.7652 0.9686 22209TIP3 H223202 8.915 9.589 3.669 0.3188 -0.1000 -1.1130 22210TIP3 OH223203 7.488 4.153 3.360 -0.3545 -0.4488 -0.3149 22210TIP3 H123204 7.573 4.181 3.327 0.1590 -0.3301 1.0406 22210TIP3 H223205 7.426 4.214 3.320 0.3510 0.3128 -0.2814 22211TIP3 OH223206 0.421 5.156 8.478 -0.2802 -0.5481 0.5752 22211TIP3 H123207 0.431 5.230 8.419 0.9455 -1.2709 -0.1647 22211TIP3 H223208 0.452 5.189 8.563 -0.2727 -0.0438 0.3783 22212TIP3 OH223209 11.411 1.670 9.298 0.1795 -0.6660 0.2264 22212TIP3 H123210 11.452 1.706 9.377 -0.9229 0.6971 0.2166 22212TIP3 H223211 11.320 1.697 9.304 0.0478 -0.6709 -1.4445 22213TIP3 OH223212 3.179 0.071 4.285 0.4555 -0.1546 -0.0997 22213TIP3 H123213 3.148 0.146 4.233 0.3455 -0.5802 -0.6605 22213TIP3 H223214 3.150 0.090 4.374 -1.5843 -0.5983 -0.6212 22214TIP3 OH223215 7.742 4.426 3.041 0.6180 0.4169 0.5256 22214TIP3 H123216 7.660 4.455 3.001 0.9273 2.1829 1.0753 22214TIP3 H223217 7.720 4.408 3.133 0.5668 -0.5487 0.3394 22215TIP3 OH223218 5.291 5.126 1.401 -0.1339 0.4579 -0.3841 22215TIP3 H123219 5.299 5.131 1.306 1.7452 -0.9224 -0.3463 22215TIP3 H223220 5.221 5.062 1.415 0.5642 -0.4400 -0.8710 22216TIP3 OH223221 5.525 5.273 0.845 -0.4534 -0.5464 0.2371 22216TIP3 H123222 5.533 5.360 0.883 0.9446 -1.6292 2.6803 22216TIP3 H223223 5.431 5.258 0.835 -0.7182 1.0538 0.2049 22217TIP3 OH223224 5.414 7.865 3.302 0.2455 -0.5387 0.2130 22217TIP3 H123225 5.375 7.878 3.388 -0.8478 -0.0803 -0.3313 22217TIP3 H223226 5.358 7.916 3.243 2.8977 1.9856 -0.3345 22218TIP3 OH223227 4.048 1.418 8.233 -0.7978 0.2067 -0.3280 22218TIP3 H123228 4.054 1.509 8.203 -1.9097 0.6318 0.6942 22218TIP3 H223229 3.956 1.394 8.221 -0.4780 -0.8642 -0.7769 22219TIP3 OH223230 2.034 11.163 1.256 0.8058 0.1169 0.2057 22219TIP3 H123231 2.084 11.151 1.337 0.4949 -3.3265 0.0468 22219TIP3 H223232 1.952 11.116 1.271 -0.5665 1.9405 -1.1002 22220TIP3 OH223233 10.560 2.572 10.816 0.4418 -0.2501 0.0912 22220TIP3 H123234 10.548 2.666 10.804 1.5707 -0.1909 -0.6818 22220TIP3 H223235 10.483 2.532 10.774 -0.6817 0.3411 1.4955 22221TIP3 OH223236 11.568 3.344 3.493 0.1532 -0.4248 -0.5023 22221TIP3 H123237 11.493 3.401 3.510 1.6980 1.3119 0.9601 22221TIP3 H223238 11.568 3.281 3.565 -0.6367 -1.3107 -1.2491 22222TIP3 OH223239 8.559 5.324 12.167 -0.8829 0.4508 0.4569 22222TIP3 H123240 8.618 5.257 12.201 -1.6607 -0.2695 0.4178 22222TIP3 H223241 8.546 5.384 12.241 -3.0665 -1.4488 1.7690 22223TIP3 OH223242 2.909 6.162 10.225 0.4132 0.3596 -0.3129 22223TIP3 H123243 2.979 6.207 10.178 2.4254 -1.8789 0.3204 22223TIP3 H223244 2.897 6.212 10.306 1.2258 0.8192 -0.4673 22224TIP3 OH223245 8.807 10.276 10.928 0.4335 0.3596 0.3516 22224TIP3 H123246 8.820 10.323 11.010 -2.1119 -1.2402 1.8206 22224TIP3 H223247 8.717 10.295 10.903 0.5103 -0.7993 -0.9517 22225TIP3 OH223248 4.875 9.376 12.663 -0.2830 0.0150 0.1996 22225TIP3 H123249 4.862 9.440 12.593 0.0762 -1.0038 -0.8249 22225TIP3 H223250 4.799 9.388 12.720 -0.8178 0.5703 -0.5973 22226TIP3 OH223251 2.122 5.121 4.104 -0.0833 0.0416 -0.0903 22226TIP3 H123252 2.148 5.074 4.183 0.2324 0.6049 0.1480 22226TIP3 H223253 2.203 5.158 4.070 -0.2407 -0.0731 -0.5994 22227TIP3 OH223254 2.006 8.405 1.023 -0.0155 0.1845 0.1776 22227TIP3 H123255 2.083 8.404 0.967 -0.3272 -0.1921 -0.2562 22227TIP3 H223256 1.932 8.408 0.962 -0.3375 0.7020 0.5909 22228TIP3 OH223257 3.984 5.125 7.832 0.0829 0.4407 -0.0514 22228TIP3 H123258 3.995 5.102 7.739 -0.6676 1.6984 -0.4831 22228TIP3 H223259 4.046 5.069 7.878 1.0275 0.3254 -1.3885 22229TIP3 OH223260 5.873 11.745 8.817 0.2626 -0.2806 0.8835 22229TIP3 H123261 5.888 11.721 8.726 -1.6920 -2.0765 0.9655 22229TIP3 H223262 5.956 11.727 8.861 1.4644 1.3046 -0.6110 22230TIP3 OH223263 1.971 5.125 3.604 -0.4003 -0.0596 0.1468 22230TIP3 H123264 2.004 5.056 3.547 0.8994 0.8709 -0.2701 22230TIP3 H223265 2.049 5.169 3.637 -1.1853 1.7226 -0.2384 22231TIP3 OH223266 6.396 2.670 9.708 0.0206 -0.3958 0.2696 22231TIP3 H123267 6.458 2.629 9.647 0.8878 -2.5931 2.4744 22231TIP3 H223268 6.450 2.730 9.759 -0.3899 0.2304 -0.0135 22232TIP3 OH223269 2.058 3.333 8.955 0.1138 -0.0055 -0.8429 22232TIP3 H123270 2.144 3.294 8.941 0.3717 1.0076 -2.3148 22232TIP3 H223271 2.072 3.427 8.945 -0.9006 0.3169 0.4152 22233TIP3 OH223272 11.015 10.042 3.418 0.2317 0.6807 -0.2112 22233TIP3 H123273 10.959 10.034 3.495 0.6861 4.2315 0.6667 22233TIP3 H223274 10.961 10.088 3.353 0.8444 0.5230 -0.8491 22234TIP3 OH223275 11.631 11.038 9.791 -0.1690 0.5274 -0.2898 22234TIP3 H123276 11.580 11.039 9.872 0.0590 -1.1008 -0.0871 22234TIP3 H223277 11.567 11.055 9.722 -0.5992 0.6794 0.1422 22235TIP3 OH223278 5.591 0.601 2.198 0.7618 -0.0740 -0.0063 22235TIP3 H123279 5.582 0.692 2.168 0.3609 -0.1925 -0.2393 22235TIP3 H223280 5.659 0.564 2.142 3.9862 1.2251 2.6612 22236TIP3 OH223281 2.068 9.988 8.582 -0.0064 0.2337 0.0930 22236TIP3 H123282 2.012 10.041 8.639 0.7558 1.1708 -0.0095 22236TIP3 H223283 2.086 10.045 8.507 -1.5331 -1.1935 -1.4614 22237TIP3 OH223284 2.937 4.755 1.553 -0.0732 0.2532 -0.0223 22237TIP3 H123285 2.890 4.675 1.573 -0.1844 0.2670 -0.2224 22237TIP3 H223286 3.027 4.739 1.583 0.1059 -0.2561 -0.7931 22238TIP3 OH223287 10.776 10.694 3.077 0.1308 0.4582 0.2829 22238TIP3 H123288 10.763 10.631 3.149 0.5835 1.2985 1.1184 22238TIP3 H223289 10.758 10.779 3.116 1.2993 1.0205 -0.3500 22239TIP3 OH223290 4.343 10.183 3.402 0.3044 0.5008 0.1988 22239TIP3 H123291 4.430 10.202 3.435 0.1777 -0.9237 1.4495 22239TIP3 H223292 4.357 10.134 3.321 0.6154 2.9119 -1.3102 22240TIP3 OH223293 6.956 10.869 11.386 -0.4976 0.0409 0.3176 22240TIP3 H123294 6.893 10.806 11.353 -0.5487 0.9402 -1.3986 22240TIP3 H223295 6.966 10.846 11.479 -1.9010 -1.2888 0.1850 22241TIP3 OH223296 10.995 5.534 4.074 0.0937 0.0603 -0.0069 22241TIP3 H123297 10.924 5.470 4.071 -0.1968 0.4094 -0.9028 22241TIP3 H223298 11.062 5.498 4.016 0.7907 -0.4146 1.0648 22242TIP3 OH223299 8.458 9.681 11.131 0.1215 0.4854 1.0105 22242TIP3 H123300 8.421 9.687 11.043 0.9615 1.5080 0.7063 22242TIP3 H223301 8.508 9.600 11.131 2.1240 1.6634 -0.2788 22243TIP3 OH223302 2.496 0.975 9.265 0.1212 -0.1070 -0.1364 22243TIP3 H123303 2.545 1.011 9.192 -0.6394 1.5652 0.1257 22243TIP3 H223304 2.545 0.897 9.291 1.6020 0.4800 -1.0336 22244TIP3 OH223305 0.090 5.856 9.964 0.6622 -0.2196 0.0545 22244TIP3 H123306 0.148 5.932 9.955 1.3825 -0.8664 -0.9487 22244TIP3 H223307 0.145 5.781 9.940 -0.3881 -0.9333 -0.1637 22245TIP3 OH223308 2.925 4.175 12.071 0.2503 -0.4605 -0.1606 22245TIP3 H123309 2.856 4.214 12.016 0.4504 -0.0154 -0.1054 22245TIP3 H223310 2.907 4.081 12.069 -0.0289 -0.4026 -0.5998 22246TIP3 OH223311 4.780 1.576 10.615 0.1836 -1.1111 -0.3083 22246TIP3 H123312 4.741 1.656 10.650 0.3574 -0.7008 -1.0256 22246TIP3 H223313 4.793 1.594 10.522 -0.3332 -2.2010 -0.6067 22247TIP3 OH223314 9.011 9.418 3.980 0.3236 0.0102 -0.3225 22247TIP3 H123315 8.942 9.457 3.927 0.2030 1.9756 1.1614 22247TIP3 H223316 8.965 9.382 4.056 0.8358 0.7210 0.3398 22248TIP3 OH223317 5.749 6.781 10.347 -0.0534 -0.0678 0.1173 22248TIP3 H123318 5.829 6.822 10.380 -0.1338 -0.4465 0.7970 22248TIP3 H223319 5.768 6.687 10.348 -0.8786 -0.2316 1.2970 22249TIP3 OH223320 6.838 3.692 8.784 0.4765 -0.0293 0.2142 22249TIP3 H123321 6.816 3.635 8.710 0.7020 1.0176 -0.6817 22249TIP3 H223322 6.931 3.710 8.773 0.0037 2.1371 -0.7255 22250TIP3 OH223323 0.128 1.567 10.059 0.0844 0.3338 0.8378 22250TIP3 H123324 0.148 1.539 10.148 0.3567 1.5349 1.1845 22250TIP3 H223325 0.095 1.489 10.015 1.5599 -0.6924 1.4868 22251TIP3 OH223326 8.468 11.907 2.901 0.3074 0.4051 -0.4520 22251TIP3 H123327 8.454 11.858 2.820 1.6069 0.8965 -1.0096 22251TIP3 H223328 8.410 11.866 2.965 0.0264 -0.6626 -1.3657 22252TIP3 OH223329 4.319 4.924 8.528 -0.0931 -0.1787 0.0193 22252TIP3 H123330 4.308 5.015 8.502 -1.3460 -0.4858 -0.5766 22252TIP3 H223331 4.257 4.911 8.600 0.5369 -0.3991 0.5368 22253TIP3 OH223332 10.771 6.934 12.513 -0.9205 0.5218 -0.1668 22253TIP3 H123333 10.680 6.949 12.489 -1.1285 -2.0558 -1.3050 22253TIP3 H223334 10.768 6.867 12.581 0.1590 -0.7310 -1.3094 22254TIP3 OH223335 6.750 1.681 12.094 0.5866 0.0214 0.8391 22254TIP3 H123336 6.680 1.746 12.088 -1.1036 -1.6596 1.3548 22254TIP3 H223337 6.757 1.643 12.007 0.8585 0.1730 0.7928 22255TIP3 OH223338 3.237 8.576 10.440 -0.2124 -0.2715 0.3552 22255TIP3 H123339 3.257 8.668 10.452 -1.3734 0.0623 -0.1044 22255TIP3 H223340 3.144 8.568 10.461 0.0270 -1.4729 1.0749 22256TIP3 OH223341 6.321 6.778 8.530 0.4841 0.8506 -0.5127 22256TIP3 H123342 6.367 6.821 8.602 2.4164 -0.4732 -0.8933 22256TIP3 H223343 6.344 6.830 8.453 2.4669 -0.5022 -0.9022 22257TIP3 OH223344 0.298 6.652 12.714 -0.3587 0.4186 -0.4699 22257TIP3 H123345 0.275 6.743 12.735 0.7509 0.3100 1.5000 22257TIP3 H223346 0.371 6.660 12.653 0.0041 0.8894 0.0071 22258TIP3 OH223347 5.598 2.405 9.277 0.2051 -0.5035 0.4817 22258TIP3 H123348 5.563 2.494 9.285 0.1200 0.1594 -4.1224 22258TIP3 H223349 5.524 2.348 9.295 -1.0195 0.5974 -0.8087 22259TIP3 OH223350 9.015 3.543 11.512 0.1737 -0.4251 -0.3265 22259TIP3 H123351 9.058 3.518 11.594 0.1270 0.3674 -0.0593 22259TIP3 H223352 8.973 3.462 11.482 -0.1951 -0.6137 0.6615 22260TIP3 OH223353 4.363 1.326 0.669 -0.2472 -0.5467 -0.3805 22260TIP3 H123354 4.309 1.271 0.726 -0.9675 1.7889 1.3263 22260TIP3 H223355 4.446 1.334 0.716 -0.9359 1.6071 0.5904 22261TIP3 OH223356 3.136 7.748 0.950 -0.1124 0.4169 0.0409 22261TIP3 H123357 3.061 7.795 0.912 -1.3923 -1.1695 0.4702 22261TIP3 H223358 3.140 7.778 1.041 0.6261 1.4767 -0.3274 22262TIP3 OH223359 3.627 5.873 1.664 0.1471 -0.0215 -0.1663 22262TIP3 H123360 3.698 5.928 1.632 1.7734 -0.6219 2.1193 22262TIP3 H223361 3.565 5.934 1.705 1.2000 0.2892 1.0370 22263TIP3 OH223362 0.720 7.039 0.108 0.5971 -0.1744 0.0605 22263TIP3 H123363 0.762 7.112 0.064 2.3828 -0.4355 1.2510 22263TIP3 H223364 0.651 7.079 0.161 1.9489 0.7683 1.1840 22264TIP3 OH223365 11.679 2.359 0.704 0.0136 -0.4883 -0.1027 22264TIP3 H123366 11.718 2.375 0.617 -1.7304 -0.9307 -1.0031 22264TIP3 H223367 11.707 2.271 0.727 2.0240 0.2890 0.6844 22265TIP3 OH223368 3.898 2.156 7.901 0.2484 1.3453 0.3791 22265TIP3 H123369 3.902 2.158 7.996 -1.3101 0.7245 0.4927 22265TIP3 H223370 3.889 2.248 7.875 -1.4334 1.3969 0.9939 22266TIP3 OH223371 6.975 7.066 8.371 0.4350 0.6723 -0.4371 22266TIP3 H123372 6.923 7.042 8.294 2.1573 -3.6531 -0.5291 22266TIP3 H223373 7.055 7.105 8.334 0.5130 0.1984 -0.7886 22267TIP3 OH223374 0.573 8.697 3.991 -0.1639 -0.2734 -0.0613 22267TIP3 H123375 0.608 8.658 4.071 -1.0006 1.0726 1.0100 22267TIP3 H223376 0.613 8.783 3.987 2.2014 -1.3434 -2.7630 22268TIP3 OH223377 7.067 6.119 2.638 -0.1712 -0.3008 0.7777 22268TIP3 H123378 7.103 6.038 2.674 0.8864 -0.1442 0.1122 22268TIP3 H223379 6.972 6.110 2.650 -0.1638 -2.0618 -0.1551 22269TIP3 OH223380 4.757 11.060 3.020 -0.5346 -0.2514 0.6097 22269TIP3 H123381 4.710 11.067 3.103 -0.0917 0.4462 0.8095 22269TIP3 H223382 4.704 11.111 2.958 0.7368 1.9306 1.2019 22270TIP3 OH223383 11.631 0.129 11.197 0.3778 -0.0868 -0.1985 22270TIP3 H123384 11.656 0.055 11.141 0.9754 0.3281 -0.4917 22270TIP3 H223385 11.586 0.089 11.272 0.0394 -0.6864 -0.7151 22271TIP3 OH223386 1.018 2.841 9.016 -0.1353 -0.1913 0.1138 22271TIP3 H123387 1.012 2.777 8.945 -0.0668 -0.7977 0.6502 22271TIP3 H223388 1.050 2.921 8.973 1.4672 -0.9989 -0.2742 22272TIP3 OH223389 4.082 4.411 11.135 -0.1369 -0.3219 -0.0644 22272TIP3 H123390 4.103 4.424 11.228 -1.1826 -0.0829 0.1492 22272TIP3 H223391 3.995 4.369 11.136 -0.6690 0.7289 -0.9514 22273TIP3 OH223392 7.722 3.613 12.232 0.1850 0.5292 0.2400 22273TIP3 H123393 7.682 3.563 12.303 -1.0054 2.1100 0.7671 22273TIP3 H223394 7.681 3.579 12.152 0.6747 -0.4772 0.4046 22274TIP3 OH223395 11.178 10.052 11.212 -0.0476 0.1923 0.2617 22274TIP3 H123396 11.243 10.030 11.145 -0.2687 -0.0562 0.1272 22274TIP3 H223397 11.119 10.113 11.169 -0.0893 0.1668 0.2825 22275TIP3 OH223398 10.281 8.159 1.798 -0.1230 0.0916 -0.1397 22275TIP3 H123399 10.255 8.200 1.881 0.5577 -0.5114 0.3870 22275TIP3 H223400 10.200 8.120 1.765 -0.0542 -1.3778 1.2526 22276TIP3 OH223401 8.891 3.989 8.253 -0.1687 0.0902 0.1754 22276TIP3 H123402 8.832 4.024 8.186 -0.5475 1.0568 0.9727 22276TIP3 H223403 8.979 4.003 8.219 -0.3663 0.0205 -0.3692 22277TIP3 OH223404 5.426 9.050 9.957 0.1729 -0.5242 -0.5820 22277TIP3 H123405 5.503 9.014 9.913 -0.9180 -0.4381 -2.6961 22277TIP3 H223406 5.358 8.985 9.942 0.0778 -1.2307 2.3828 22278TIP3 OH223407 3.939 5.127 0.227 -0.1963 -1.0319 -0.3466 22278TIP3 H123408 4.027 5.124 0.188 0.0990 -1.7663 0.3255 22278TIP3 H223409 3.955 5.116 0.321 -0.9516 -0.2525 -0.1137 22279TIP3 OH223410 11.509 1.051 4.712 0.1059 0.8264 -0.0847 22279TIP3 H123411 11.423 1.048 4.753 0.6451 0.7926 1.0556 22279TIP3 H223412 11.498 1.000 4.631 -0.0571 -2.1824 1.6991 22280TIP3 OH223413 8.287 1.319 12.416 0.4099 0.2007 0.5126 22280TIP3 H123414 8.368 1.280 12.449 0.1805 -1.6301 -0.9442 22280TIP3 H223415 8.314 1.375 12.344 0.3500 -1.2732 -0.7087 22281TIP3 OH223416 2.172 0.337 4.655 0.2688 -0.2654 0.5065 22281TIP3 H123417 2.102 0.362 4.716 -1.4786 -1.6869 -0.7881 22281TIP3 H223418 2.246 0.315 4.712 -0.3271 1.2319 1.9394 22282TIP3 OH223419 7.429 3.032 8.843 0.2130 0.3122 0.3594 22282TIP3 H123420 7.417 3.032 8.748 -1.5512 -2.3820 0.4844 22282TIP3 H223421 7.346 3.067 8.877 0.0533 -0.5762 0.9105 22283TIP3 OH223422 10.419 8.550 12.647 -0.1875 0.0723 -0.0603 22283TIP3 H123423 10.444 8.577 12.735 -0.2159 0.4760 -0.1727 22283TIP3 H223424 10.490 8.492 12.619 -0.4712 -0.5288 0.4436 22284TIP3 OH223425 11.803 3.134 1.610 0.1755 -0.6227 0.0338 22284TIP3 H123426 11.870 3.201 1.591 -1.1988 1.5348 2.2152 22284TIP3 H223427 11.834 3.093 1.692 -1.0991 0.4261 1.0847 22285TIP3 OH223428 7.619 8.070 1.651 0.1145 -0.8206 0.4094 22285TIP3 H123429 7.647 7.982 1.627 1.1205 -1.4675 3.4818 22285TIP3 H223430 7.533 8.057 1.691 0.5779 -0.5635 1.5285 22286TIP3 OH223431 0.155 8.041 3.690 0.1173 -0.1912 -0.2710 22286TIP3 H123432 0.225 8.053 3.755 1.0253 2.0151 -1.5545 22286TIP3 H223433 0.201 8.023 3.608 -0.8412 0.2587 -0.9318 22287TIP3 OH223434 8.885 0.708 1.104 -0.2408 0.7258 0.1219 22287TIP3 H123435 8.904 0.648 1.176 -0.4149 -1.0610 -1.2416 22287TIP3 H223436 8.790 0.718 1.106 -0.5812 -1.4698 -1.3817 22288TIP3 OH223437 7.954 5.953 2.539 -0.0050 -0.4550 -0.1812 22288TIP3 H123438 7.880 5.924 2.486 -0.0679 -1.0428 0.2281 22288TIP3 H223439 7.915 5.988 2.619 -0.0360 2.0397 -1.1832 22289TIP3 OH223440 3.324 11.537 12.038 -0.5666 -0.3923 -0.2088 22289TIP3 H123441 3.399 11.558 11.983 -0.1796 0.3831 0.5870 22289TIP3 H223442 3.276 11.471 11.989 1.8260 -2.6234 0.2469 22290TIP3 OH223443 3.376 10.335 3.981 -0.3183 -0.3457 -0.2544 22290TIP3 H123444 3.341 10.347 4.070 0.6187 -1.1756 0.2491 22290TIP3 H223445 3.356 10.244 3.960 0.7128 -0.5699 -0.3180 22291TIP3 OH223446 6.308 5.217 11.290 0.2336 -0.6248 0.3084 22291TIP3 H123447 6.249 5.236 11.363 1.3199 0.1476 1.0071 22291TIP3 H223448 6.273 5.268 11.217 0.0416 -0.1534 0.7224 22292TIP3 OH223449 7.920 11.515 0.108 -0.0190 0.3328 -0.0297 22292TIP3 H123450 7.878 11.436 0.142 -1.1648 0.9550 0.0679 22292TIP3 H223451 7.999 11.484 0.064 -0.8594 -0.9438 -0.6842 22293TIP3 OH223452 4.980 4.601 11.643 0.1613 0.2503 0.3683 22293TIP3 H123453 4.916 4.610 11.714 -0.1186 0.1560 0.1263 22293TIP3 H223454 4.955 4.668 11.579 -0.8957 -1.0657 -0.6453 22294TIP3 OH223455 6.311 11.111 10.725 -0.1341 0.2196 0.3724 22294TIP3 H123456 6.298 11.022 10.692 -1.0764 0.6332 -0.4452 22294TIP3 H223457 6.363 11.101 10.804 -1.3433 -1.1898 1.0330 22295TIP3 OH223458 7.511 10.998 10.630 0.1507 0.4293 -0.0480 22295TIP3 H123459 7.481 11.073 10.579 -0.4338 0.9731 1.0610 22295TIP3 H223460 7.544 11.036 10.711 -0.9298 -0.5607 0.8912 22296TIP3 OH223461 7.277 5.616 9.731 -0.3453 0.1236 -0.0410 22296TIP3 H123462 7.191 5.584 9.702 -0.2253 -1.2133 0.9599 22296TIP3 H223463 7.326 5.630 9.651 -1.0095 -0.5693 -0.5884 22297TIP3 OH223464 0.196 7.750 8.401 0.0264 -0.1244 -0.1542 22297TIP3 H123465 0.188 7.777 8.310 1.0412 0.4950 -0.0658 22297TIP3 H223466 0.141 7.672 8.407 -2.6467 1.5878 -0.5322 22298TIP3 OH223467 7.023 10.592 10.716 -0.5254 0.0008 -0.3701 22298TIP3 H123468 7.050 10.678 10.749 -0.5370 -1.0896 2.8522 22298TIP3 H223469 7.087 10.572 10.647 1.4681 1.2420 0.9950 22299TIP3 OH223470 5.879 5.366 12.153 0.2223 -0.3513 -0.2223 22299TIP3 H123471 5.947 5.433 12.166 0.0996 -0.2071 -0.3165 22299TIP3 H223472 5.842 5.387 12.067 -1.4712 0.9467 0.7652 22300TIP3 OH223473 9.021 0.310 8.174 0.3314 0.4325 0.0369 22300TIP3 H123474 8.955 0.287 8.239 -2.1421 2.4631 -1.5423 22300TIP3 H223475 9.082 0.367 8.221 -0.7508 0.9393 0.8656 22301TIP3 OH223476 6.052 11.112 3.677 0.5145 0.4737 0.3881 22301TIP3 H123477 5.963 11.114 3.712 0.3886 0.4551 0.0690 22301TIP3 H223478 6.066 11.020 3.652 0.6611 0.4549 0.5371 22302TIP3 OH223479 1.729 4.058 3.150 0.6453 -0.2887 0.4344 22302TIP3 H123480 1.814 4.093 3.123 0.7822 -1.4971 -0.7841 22302TIP3 H223481 1.750 3.985 3.207 0.3784 0.4929 1.5664 22303TIP3 OH223482 3.706 6.402 0.990 -0.2176 -0.3948 0.3957 22303TIP3 H123483 3.781 6.342 0.987 -1.4008 -1.9190 -1.4341 22303TIP3 H223484 3.689 6.416 1.083 0.8748 -1.8919 0.8547 22304TIP3 OH223485 10.464 5.582 9.533 -0.1258 0.0552 0.0651 22304TIP3 H123486 10.522 5.530 9.589 -0.4040 0.3446 0.6283 22304TIP3 H223487 10.502 5.669 9.533 -0.9303 0.4185 0.9908 22305TIP3 OH223488 3.450 8.548 12.585 0.2548 0.3622 0.9132 22305TIP3 H123489 3.515 8.617 12.576 -1.6897 2.1020 -1.1121 22305TIP3 H223490 3.385 8.584 12.646 -0.0948 -0.2345 0.9024 22306TIP3 OH223491 5.414 6.556 3.605 0.0355 0.3646 -0.2702 22306TIP3 H123492 5.370 6.493 3.662 0.7155 0.5011 0.4330 22306TIP3 H223493 5.353 6.570 3.533 -0.2026 -0.9755 -0.3684 22307TIP3 OH223494 5.477 9.615 0.120 -0.2381 -0.3842 0.0648 22307TIP3 H123495 5.434 9.543 0.074 2.0588 -1.0545 -1.1657 22307TIP3 H223496 5.440 9.694 0.082 -1.8168 -0.8780 0.4933 22308TIP3 OH223497 10.576 2.321 0.550 -0.0503 -0.1185 -0.3522 22308TIP3 H123498 10.561 2.415 0.538 -0.0685 -0.0363 0.2701 22308TIP3 H223499 10.522 2.298 0.626 1.4688 -0.2306 0.7275 22309TIP3 OH223500 10.982 1.835 12.797 -0.2363 -0.2787 -0.6875 22309TIP3 H123501 10.971 1.753 12.846 -0.0270 -0.8783 -1.6152 22309TIP3 H223502 11.070 1.865 12.821 -0.7718 0.3335 0.5953 22310TIP3 OH223503 8.220 1.539 11.937 -0.0571 0.1160 0.3704 22310TIP3 H123504 8.128 1.560 11.921 0.1574 0.1099 -0.9862 22310TIP3 H223505 8.226 1.526 12.032 -1.1185 1.6602 0.6808 22311TIP3 OH223506 6.144 2.535 1.512 -0.0057 0.1257 -0.4249 22311TIP3 H123507 6.095 2.537 1.429 -0.6681 -0.1132 -0.0538 22311TIP3 H223508 6.162 2.627 1.531 0.6836 0.1484 -1.1330 22312TIP3 OH223509 8.815 0.614 2.516 0.3461 0.0850 0.2754 22312TIP3 H123510 8.833 0.705 2.538 -0.5906 0.3230 0.0862 22312TIP3 H223511 8.721 0.612 2.497 0.4870 -0.7895 -0.3562 22313TIP3 OH223512 2.251 3.897 9.055 0.2007 0.6868 -0.1274 22313TIP3 H123513 2.249 3.983 9.014 2.8846 0.9603 0.1250 22313TIP3 H223514 2.308 3.845 8.998 -0.6649 -0.6705 0.2021 22314TIP3 OH223515 11.119 4.356 12.859 0.0669 0.7211 -0.2304 22314TIP3 H123516 11.029 4.343 12.828 -0.4992 0.8088 1.3099 22314TIP3 H223517 11.132 4.451 12.855 0.1199 0.7033 -0.5131 22315TIP3 OH223518 11.052 7.874 11.848 -0.1070 0.1586 0.4202 22315TIP3 H123519 11.099 7.903 11.770 0.0262 -1.4181 -0.1239 22315TIP3 H223520 10.988 7.942 11.865 1.2646 1.5483 0.1909 22316TIP3 OH223521 6.622 1.932 4.103 0.0516 0.8757 0.1742 22316TIP3 H123522 6.670 2.014 4.119 0.2182 0.6128 1.0464 22316TIP3 H223523 6.597 1.937 4.011 0.1446 1.8697 0.1935 22317TIP3 OH223524 9.464 8.936 10.611 -0.8158 0.5624 0.3409 22317TIP3 H123525 9.509 8.915 10.693 -1.2356 -1.0771 0.1831 22317TIP3 H223526 9.475 9.031 10.602 0.2534 0.6054 1.6799 22318TIP3 OH223527 9.581 4.944 7.944 0.0168 -0.4267 -0.1656 22318TIP3 H123528 9.670 4.912 7.959 -0.3614 -0.8807 1.2331 22318TIP3 H223529 9.552 4.896 7.866 1.6210 1.1138 -1.8237 22319TIP3 OH223530 1.474 10.988 9.583 0.1453 -0.3396 0.0799 22319TIP3 H123531 1.559 10.977 9.540 0.0255 1.5401 -0.7060 22319TIP3 H223532 1.494 11.033 9.665 0.0399 -1.1626 0.5688 22320TIP3 OH223533 2.533 10.130 11.082 -0.2154 0.4223 -0.0948 22320TIP3 H123534 2.623 10.132 11.049 -0.5093 -0.8256 -1.0204 22320TIP3 H223535 2.529 10.204 11.143 0.5341 2.5381 -2.4111 22321TIP3 OH223536 9.154 10.684 9.771 -0.0175 -0.2957 0.1063 22321TIP3 H123537 9.171 10.764 9.820 1.4827 -0.5507 0.0713 22321TIP3 H223538 9.227 10.678 9.710 0.0761 -1.8494 0.3231 22322TIP3 OH223539 10.183 6.233 2.418 0.2856 -0.0569 -0.2391 22322TIP3 H123540 10.188 6.238 2.322 0.0835 -2.6270 -0.4780 22322TIP3 H223541 10.240 6.160 2.440 0.5981 0.7199 1.6689 22323TIP3 OH223542 11.503 6.229 9.672 -0.4561 0.1825 0.0683 22323TIP3 H123543 11.562 6.183 9.612 2.1022 -1.2982 3.4159 22323TIP3 H223544 11.491 6.315 9.632 1.9196 -0.3538 -2.0535 22324TIP3 OH223545 9.209 0.644 4.058 -0.5371 0.6612 0.2544 22324TIP3 H123546 9.174 0.673 4.142 -0.3445 0.2152 0.4967 22324TIP3 H223547 9.304 0.646 4.071 -0.4980 0.9445 -0.0775 22325TIP3 OH223548 2.635 1.197 2.337 -0.8923 0.1131 -0.4958 22325TIP3 H123549 2.657 1.288 2.357 1.3634 -0.1611 -1.3665 22325TIP3 H223550 2.612 1.199 2.244 0.0729 -0.2923 -0.7628 22326TIP3 OH223551 8.984 1.766 12.801 -0.5205 -0.3070 0.2547 22326TIP3 H123552 9.049 1.705 12.767 -0.4149 0.0970 -0.2666 22326TIP3 H223553 9.019 1.792 12.886 1.0721 1.5083 -0.8889 22327TIP3 OH223554 0.606 2.805 11.032 -0.3457 -0.1907 -0.1786 22327TIP3 H123555 0.673 2.790 11.098 -1.3708 0.9585 1.1868 22327TIP3 H223556 0.652 2.845 10.959 0.8209 -1.5297 -0.2195 22328TIP3 OH223557 5.714 0.304 11.247 0.4834 -0.1417 0.6730 22328TIP3 H123558 5.776 0.368 11.281 1.8611 -1.2138 0.2992 22328TIP3 H223559 5.755 0.219 11.266 -1.8069 -1.0004 2.1658 22329TIP3 OH223560 11.335 11.493 12.524 0.1259 -0.0281 -0.2809 22329TIP3 H123561 11.299 11.580 12.542 1.9070 0.5139 0.9296 22329TIP3 H223562 11.318 11.479 12.431 1.3927 2.4169 -0.9486 22330TIP3 OH223563 2.392 6.145 1.793 0.4771 0.0778 -0.2543 22330TIP3 H123564 2.430 6.215 1.847 1.0048 0.7567 -1.4764 22330TIP3 H223565 2.352 6.190 1.720 -0.7149 -0.8044 -0.1693 22331TIP3 OH223566 8.158 10.646 8.951 -0.0103 -0.3980 0.9462 22331TIP3 H123567 8.073 10.603 8.958 -0.1783 -0.1688 0.4077 22331TIP3 H223568 8.219 10.589 8.999 -0.5757 -0.2497 1.8534 22332TIP3 OH223569 3.743 11.794 0.248 0.7953 -0.0903 0.1364 22332TIP3 H123570 3.802 11.804 0.173 0.9840 -0.7015 0.2008 22332TIP3 H223571 3.659 11.826 0.217 0.9141 -0.1818 -0.2788 22333TIP3 OH223572 5.379 2.520 8.627 -0.0657 -0.5230 -0.1399 22333TIP3 H123573 5.376 2.564 8.712 1.1907 2.4002 -1.4652 22333TIP3 H223574 5.465 2.479 8.624 -0.7083 -1.9725 0.5596 22334TIP3 OH223575 8.374 5.585 1.118 -0.0749 0.3888 -0.3232 22334TIP3 H123576 8.349 5.675 1.095 -1.4252 -0.4197 -2.2439 22334TIP3 H223577 8.377 5.538 1.035 0.5801 -1.3756 0.6372 22335TIP3 OH223578 9.619 9.611 2.721 0.2845 -0.1897 -0.5088 22335TIP3 H123579 9.640 9.690 2.671 -0.5565 -0.8490 -1.9736 22335TIP3 H223580 9.559 9.642 2.789 0.3206 0.5189 -0.7868 22336TIP3 OH223581 9.528 3.978 13.025 0.4919 -0.1054 0.7323 22336TIP3 H123582 9.570 4.054 12.985 0.5365 -0.5388 -0.0658 22336TIP3 H223583 9.495 3.927 12.951 0.4756 -0.8717 1.2533 22337TIP3 OH223584 7.165 8.187 1.986 0.3640 -0.1620 0.2724 22337TIP3 H123585 7.095 8.168 2.048 -0.5030 -0.3328 -0.7285 22337TIP3 H223586 7.215 8.106 1.980 2.0869 0.5917 2.6885 22338TIP3 OH223587 3.296 8.959 11.634 0.6574 0.6050 0.0506 22338TIP3 H123588 3.264 8.905 11.706 -0.8967 1.6689 0.2110 22338TIP3 H223589 3.286 8.905 11.556 2.5416 -0.6331 0.5940 22339TIP3 OH223590 6.468 8.101 2.048 -0.3717 -0.4824 -0.3695 22339TIP3 H123591 6.498 8.024 2.001 0.9947 0.1585 -0.5958 22339TIP3 H223592 6.515 8.174 2.007 -0.4138 0.2816 0.8958 22340TIP3 OH223593 7.325 1.782 12.889 0.3876 0.0965 0.9382 22340TIP3 H123594 7.267 1.842 12.842 2.7851 1.9864 0.1736 22340TIP3 H223595 7.285 1.696 12.878 0.0525 0.5882 -3.4932 22341TIP3 OH223596 7.648 2.141 0.802 -0.0407 0.4398 0.0572 22341TIP3 H123597 7.655 2.081 0.876 -2.2388 -1.8533 -1.4257 22341TIP3 H223598 7.739 2.158 0.776 0.6819 -1.2636 1.2946 22342TIP3 OH223599 7.450 7.219 10.447 -0.1313 -0.0146 -0.0395 22342TIP3 H123600 7.517 7.175 10.393 -0.0024 0.7122 -0.4920 22342TIP3 H223601 7.376 7.159 10.447 0.2304 -0.4708 -0.2013 22343TIP3 OH223602 11.112 4.441 11.145 0.5686 -0.0436 -0.1109 22343TIP3 H123603 11.035 4.470 11.096 0.6918 -2.3287 -1.8262 22343TIP3 H223604 11.076 4.390 11.218 0.4376 1.3636 0.8371 22344TIP3 OH223605 4.569 10.668 10.624 -0.1236 0.3728 -0.8166 22344TIP3 H123606 4.572 10.714 10.708 1.1802 1.5881 -1.4913 22344TIP3 H223607 4.642 10.606 10.628 -0.5983 -0.1927 -0.7296 22345TIP3 OH223608 4.941 5.522 3.600 -0.1176 0.6783 -0.9891 22345TIP3 H123609 4.962 5.580 3.526 -0.5494 0.1008 -1.5763 22345TIP3 H223610 4.894 5.448 3.560 -0.6697 0.5287 -0.0833 22346TIP3 OH223611 6.883 1.031 12.942 -0.2877 0.3755 0.1911 22346TIP3 H123612 6.797 1.007 12.976 0.0134 -0.0103 0.6995 22346TIP3 H223613 6.942 1.025 13.018 0.5266 -1.1817 -0.5272 22347TIP3 OH223614 0.934 4.617 2.232 -0.3263 -0.0035 -0.4663 22347TIP3 H123615 0.922 4.549 2.165 -1.8337 -0.2127 -0.0253 22347TIP3 H223616 0.850 4.620 2.278 -0.0615 1.6997 -0.0299 22348TIP3 OH223617 5.928 6.569 10.577 -0.1614 -0.1842 -1.0872 22348TIP3 H123618 5.993 6.638 10.566 -0.4060 0.2017 -0.1624 22348TIP3 H223619 5.965 6.493 10.531 1.0550 -0.0472 -0.3487 22349TIP3 OH223620 1.013 6.826 10.014 0.5442 -0.2480 0.0871 22349TIP3 H123621 0.917 6.817 10.015 0.5651 -0.4358 0.8001 22349TIP3 H223622 1.038 6.803 9.924 0.0186 -1.2400 0.1816 22350TIP3 OH223623 0.479 4.477 9.332 -0.3792 0.7048 -0.4612 22350TIP3 H123624 0.435 4.554 9.297 -0.4591 0.1102 -1.7155 22350TIP3 H223625 0.455 4.406 9.273 -1.3253 -0.5747 1.3750 22351TIP3 OH223626 3.223 9.668 11.535 0.0775 0.2792 -0.4447 22351TIP3 H123627 3.134 9.659 11.570 0.3753 0.8464 0.5168 22351TIP3 H223628 3.276 9.694 11.611 0.8700 0.9735 -1.2107 22352TIP3 OH223629 3.878 8.526 8.167 0.1073 -0.0843 -0.2362 22352TIP3 H123630 3.822 8.482 8.103 1.2404 1.1147 -2.1566 22352TIP3 H223631 3.827 8.526 8.248 -1.8570 -0.6887 -1.4099 22353TIP3 OH223632 5.500 10.176 2.217 0.0564 -0.1219 -0.3023 22353TIP3 H123633 5.521 10.098 2.270 -0.2913 -0.3975 -0.5613 22353TIP3 H223634 5.550 10.164 2.136 0.3112 0.1232 -0.1813 22354TIP3 OH223635 5.052 11.910 9.864 -0.0839 0.0140 -0.3931 22354TIP3 H123636 5.030 11.828 9.908 2.9763 -0.2992 0.8135 22354TIP3 H223637 5.146 11.904 9.848 -0.4770 1.5051 -4.2738 22355TIP3 OH223638 3.880 5.018 3.579 -0.1595 -0.0969 -0.7825 22355TIP3 H123639 3.929 5.090 3.619 -0.5438 -0.5846 0.5959 22355TIP3 H223640 3.880 5.039 3.485 -0.4934 1.8418 -0.3975 22356TIP3 OH223641 9.200 11.379 10.540 -0.1976 -0.3877 0.9702 22356TIP3 H123642 9.240 11.293 10.532 0.1063 -0.0846 -1.1905 22356TIP3 H223643 9.143 11.387 10.464 0.6790 1.7473 0.4604 22357TIP3 OH223644 8.515 4.290 0.800 0.6662 0.3426 0.4594 22357TIP3 H123645 8.546 4.354 0.864 2.0023 1.0546 -0.8310 22357TIP3 H223646 8.595 4.251 0.765 -0.1038 -1.7696 0.8933 22358TIP3 OH223647 2.812 5.408 9.908 0.0631 0.1384 -0.5869 22358TIP3 H123648 2.788 5.335 9.850 0.8915 -0.6492 0.0347 22358TIP3 H223649 2.760 5.482 9.876 -0.5080 -0.6226 -1.4755 22359TIP3 OH223650 9.299 8.909 12.251 -0.2310 -0.0969 -0.1182 22359TIP3 H123651 9.260 8.996 12.259 1.4705 1.0468 -2.9158 22359TIP3 H223652 9.373 8.910 12.313 -1.6334 -0.5512 1.6653 22360TIP3 OH223653 9.978 1.615 11.157 0.2245 -1.0587 0.0841 22360TIP3 H123654 10.034 1.588 11.085 1.3602 0.0650 0.5109 22360TIP3 H223655 10.034 1.607 11.235 0.5055 1.9641 0.2995 22361TIP3 OH223656 10.690 0.316 4.012 0.3434 0.7038 -0.5859 22361TIP3 H123657 10.629 0.379 3.972 1.8318 2.3912 -0.3016 22361TIP3 H223658 10.742 0.283 3.939 0.8265 1.2595 -0.5011 22362TIP3 OH223659 6.638 9.486 1.216 -0.2672 0.1892 -0.2352 22362TIP3 H123660 6.653 9.580 1.212 0.7714 0.0400 -0.1508 22362TIP3 H223661 6.599 9.464 1.131 -1.3991 0.8240 0.1002 22363TIP3 OH223662 4.808 9.140 12.777 -0.3889 -0.1107 0.4277 22363TIP3 H123663 4.829 9.071 12.714 1.5165 0.8073 -0.0299 22363TIP3 H223664 4.823 9.221 12.728 1.4250 0.6295 2.1063 22364TIP3 OH223665 7.786 2.358 1.193 0.1707 -0.0408 -0.0446 22364TIP3 H123666 7.722 2.308 1.143 0.4366 -2.3153 1.7306 22364TIP3 H223667 7.869 2.343 1.148 0.5122 -2.5464 1.2523 22365TIP3 OH223668 3.795 6.449 9.544 0.4210 -0.2490 0.1596 22365TIP3 H123669 3.739 6.513 9.587 0.8750 -0.5807 1.2833 22365TIP3 H223670 3.763 6.364 9.574 -0.3425 -0.5991 -1.5170 22366TIP3 OH223671 4.722 6.440 11.657 0.8266 0.3592 -0.2063 22366TIP3 H123672 4.780 6.467 11.728 0.0913 0.7223 0.2712 22366TIP3 H223673 4.766 6.364 11.618 0.7645 -0.4997 1.2940 22367TIP3 OH223674 5.419 8.396 2.986 0.7725 -0.1324 0.3868 22367TIP3 H123675 5.332 8.361 3.008 1.5094 -2.1409 0.3739 22367TIP3 H223676 5.406 8.445 2.905 -0.1943 -1.3571 -0.2418 22368TIP3 OH223677 1.864 11.733 9.999 -0.2015 -0.4507 0.0453 22368TIP3 H123678 1.849 11.760 10.090 -1.0116 -0.4616 -0.0724 22368TIP3 H223679 1.779 11.747 9.956 -0.2859 -1.9441 -0.3356 22369TIP3 OH223680 8.406 9.209 8.878 -0.0853 0.2949 0.0396 22369TIP3 H123681 8.413 9.121 8.917 -2.2759 -0.6583 -1.4934 22369TIP3 H223682 8.474 9.211 8.810 1.2971 0.5921 1.3732 22370TIP3 OH223683 2.977 9.948 3.892 -0.6312 0.1003 0.1763 22370TIP3 H123684 2.975 9.905 3.807 0.3210 1.2058 -0.4450 22370TIP3 H223685 2.900 10.004 3.893 0.4799 1.7338 -0.9146 22371TIP3 OH223686 7.949 1.561 4.123 -0.0136 -0.1227 -0.1579 22371TIP3 H123687 7.956 1.599 4.036 -1.8840 -0.2312 -0.3920 22371TIP3 H223688 7.970 1.634 4.182 -3.3410 1.3730 -0.6031 22372TIP3 OH223689 8.055 6.855 1.078 -0.2976 -0.9022 0.3316 22372TIP3 H123690 8.099 6.841 0.994 0.5623 -0.0270 0.6269 22372TIP3 H223691 8.114 6.912 1.128 -0.7287 -1.5144 1.5917 22373TIP3 OH223692 2.540 10.103 0.943 -0.6005 -0.0029 -0.0217 22373TIP3 H123693 2.623 10.087 0.897 -0.2330 -4.4194 1.7148 22373TIP3 H223694 2.473 10.076 0.881 -0.2932 -2.2684 0.5251 22374TIP3 OH223695 9.671 10.828 0.319 0.6631 0.1151 0.0787 22374TIP3 H123696 9.695 10.736 0.307 -0.8683 -0.3735 0.5416 22374TIP3 H223697 9.575 10.828 0.321 0.6475 1.6429 0.7719 22375TIP3 OH223698 8.350 2.332 12.229 0.4881 -0.0735 -0.3261 22375TIP3 H123699 8.323 2.294 12.146 -1.3160 0.8299 -0.2122 22375TIP3 H223700 8.287 2.403 12.245 0.4267 -0.5630 2.0641 22376TIP3 OH223701 1.749 0.578 11.528 -0.4031 0.1186 -0.1135 22376TIP3 H123702 1.808 0.651 11.549 -1.7661 0.7270 1.8454 22376TIP3 H223703 1.807 0.501 11.524 0.6436 0.8148 0.9812 22377TIP3 OH223704 10.680 11.077 4.043 0.2973 -0.0369 0.4851 22377TIP3 H123705 10.631 11.020 3.983 0.6511 0.1219 0.0441 22377TIP3 H223706 10.642 11.058 4.129 -0.7501 0.3049 0.1188 22378TIP3 OH223707 5.883 8.826 10.855 0.6238 0.4996 -0.3038 22378TIP3 H123708 5.851 8.761 10.792 2.5319 -0.2584 -0.5307 22378TIP3 H223709 5.961 8.864 10.814 1.0422 1.0682 0.9620 22379TIP3 OH223710 5.723 1.365 3.517 -0.0315 0.1937 -0.4275 22379TIP3 H123711 5.792 1.313 3.475 -1.4434 -3.0131 0.8711 22379TIP3 H223712 5.771 1.427 3.573 1.9805 -2.8430 1.5384 22380TIP3 OH223713 8.098 4.836 1.304 -0.5056 -0.0888 0.0961 22380TIP3 H123714 8.156 4.833 1.228 1.4745 -0.3710 1.5297 22380TIP3 H223715 8.010 4.824 1.268 0.0263 2.5577 -2.4481 22381TIP3 OH223716 1.079 11.562 3.092 0.2403 0.0166 0.2222 22381TIP3 H123717 1.022 11.516 3.030 -0.4767 1.2553 -0.0680 22381TIP3 H223718 1.028 11.570 3.172 0.2936 0.4365 0.2188 22382TIP3 OH223719 10.479 1.196 4.028 0.0299 -0.1604 -0.3790 22382TIP3 H123720 10.424 1.257 4.079 0.3169 -1.0431 1.0538 22382TIP3 H223721 10.523 1.252 3.964 -0.4514 0.9913 0.2455 22383TIP3 OH223722 4.598 9.357 0.726 0.6861 0.2336 0.0982 22383TIP3 H123723 4.543 9.288 0.762 0.8799 1.0425 2.0906 22383TIP3 H223724 4.536 9.419 0.687 0.4221 -0.3915 -0.4863 22384TIP3 OH223725 4.998 6.658 2.356 -0.1173 0.0859 0.3088 22384TIP3 H123726 5.018 6.718 2.428 -0.0495 0.7917 -0.2904 22384TIP3 H223727 5.069 6.594 2.358 -0.8560 -0.7698 1.7619 22385TIP3 OH223728 4.929 8.011 10.104 0.4336 0.1403 0.0840 22385TIP3 H123729 4.851 8.042 10.058 0.6265 -0.6290 -0.8020 22385TIP3 H223730 4.909 8.024 10.196 -0.4460 0.6237 -0.1547 22386TIP3 OH223731 1.005 6.337 8.424 -0.1097 -0.1127 0.3943 22386TIP3 H123732 0.981 6.250 8.455 0.6796 0.1706 1.8886 22386TIP3 H223733 0.922 6.384 8.416 -0.3329 0.1985 3.4183 22387TIP3 OH223734 8.511 5.431 2.370 0.1740 -0.6946 -0.6231 22387TIP3 H123735 8.557 5.494 2.315 2.1699 -0.3545 1.3017 22387TIP3 H223736 8.506 5.352 2.316 3.4710 -0.8929 -0.8733 22388TIP3 OH223737 0.665 8.182 10.074 -0.1932 -0.3041 -0.3534 22388TIP3 H123738 0.723 8.121 10.120 -0.4899 -1.0453 -0.9385 22388TIP3 H223739 0.620 8.229 10.144 -0.4200 -1.2047 0.1263 22389TIP3 OH223740 1.936 7.690 3.184 0.1547 -0.1902 0.4854 22389TIP3 H123741 1.886 7.621 3.142 -0.1928 -0.6187 1.5554 22389TIP3 H223742 1.870 7.747 3.223 0.4645 0.1067 0.5824 22390TIP3 OH223743 6.166 2.247 1.445 0.2603 0.1251 -0.2344 22390TIP3 H123744 6.095 2.243 1.381 1.0070 1.0928 -1.1554 22390TIP3 H223745 6.142 2.318 1.504 -0.2651 -0.5489 0.3802 22391TIP3 OH223746 9.763 0.070 0.939 -0.1123 0.1722 -1.1299 22391TIP3 H123747 9.857 0.076 0.958 -0.0325 -2.6948 -0.1716 22391TIP3 H223748 9.721 0.080 1.025 -0.3913 -2.1492 -0.9226 22392TIP3 OH223749 5.986 9.862 12.523 -0.5112 0.0727 0.1909 22392TIP3 H123750 6.054 9.845 12.587 0.5636 0.3738 -0.8259 22392TIP3 H223751 6.025 9.926 12.463 -1.2065 -0.7269 -1.1620 22393TIP3 OH223752 10.918 0.851 11.058 0.5472 -0.7643 -0.3737 22393TIP3 H123753 10.856 0.888 10.994 -2.4084 -1.2337 1.9731 22393TIP3 H223754 11.003 0.855 11.015 -0.8186 1.5927 -3.1755 22394TIP3 OH223755 0.479 6.459 2.806 -0.0359 -0.1968 -0.8393 22394TIP3 H123756 0.546 6.427 2.867 0.1615 -1.1466 -1.5292 22394TIP3 H223757 0.496 6.552 2.799 0.9812 -0.3584 -0.7067 22395TIP3 OH223758 1.129 4.360 12.350 -0.0631 0.2192 0.8387 22395TIP3 H123759 1.206 4.304 12.342 -0.8206 -1.1190 2.3017 22395TIP3 H223760 1.159 4.446 12.321 1.5807 -0.5742 0.0298 22396TIP3 OH223761 4.119 9.261 3.416 -0.1507 -0.0519 -0.0407 22396TIP3 H123762 4.067 9.202 3.471 -0.8986 0.4590 -0.1849 22396TIP3 H223763 4.054 9.317 3.374 0.4400 -0.1901 -1.1558 22397TIP3 OH223764 5.546 3.302 2.623 0.1574 -0.7300 0.5833 22397TIP3 H123765 5.534 3.310 2.528 1.3536 -0.6754 0.4224 22397TIP3 H223766 5.462 3.267 2.655 -0.5895 0.1431 -0.3567 22398TIP3 OH223767 9.093 0.091 9.384 -0.7382 -0.0376 -0.5575 22398TIP3 H123768 9.080 0.007 9.428 -2.3714 0.8034 0.6654 22398TIP3 H223769 9.015 0.102 9.329 -1.1884 1.2420 0.2965 22399TIP3 OH223770 4.401 8.583 4.050 -0.5200 0.2760 0.5584 22399TIP3 H123771 4.446 8.499 4.046 1.6191 1.4046 -2.1920 22399TIP3 H223772 4.454 8.635 4.111 0.5095 0.8199 -0.7657 22400TIP3 OH223773 10.168 0.781 1.568 -0.2393 -0.1482 0.1531 22400TIP3 H123774 10.264 0.784 1.570 -0.2677 0.7345 0.8889 22400TIP3 H223775 10.141 0.872 1.582 -1.1938 -0.3865 -0.0635 22401TIP3 OH223776 6.908 2.688 12.792 0.1755 0.5816 -0.1291 22401TIP3 H123777 6.916 2.716 12.701 -0.0395 1.0150 -0.0176 22401TIP3 H223778 6.997 2.699 12.828 0.5451 -0.7454 -0.6050 22402TIP3 OH223779 2.907 10.063 0.074 -0.3521 -0.6472 -0.4856 22402TIP3 H123780 2.904 10.023 0.161 -0.5243 -0.6229 -0.4807 22402TIP3 H223781 2.822 10.105 0.064 0.4192 1.1453 0.1735 22403TIP3 OH223782 2.625 4.174 4.551 0.4201 -0.0623 -0.0418 22403TIP3 H123783 2.588 4.195 4.465 -1.1532 -1.5105 0.2094 22403TIP3 H223784 2.716 4.150 4.534 0.1566 -0.2245 -1.2921 22404TIP3 OH223785 10.628 2.906 11.021 -0.4499 0.1663 -0.1923 22404TIP3 H123786 10.697 2.841 11.005 1.0388 1.3926 0.9960 22404TIP3 H223787 10.578 2.870 11.094 -1.0467 -0.6723 -0.9830 22405TIP3 OH223788 11.751 4.519 8.411 -0.6109 0.3233 -0.0783 22405TIP3 H123789 11.736 4.553 8.499 -0.1240 2.1511 -0.6754 22405TIP3 H223790 11.760 4.596 8.356 1.5009 -0.7402 -1.3474 22406TIP3 OH223791 9.058 9.051 12.775 -0.0131 0.1391 -0.1286 22406TIP3 H123792 9.119 9.124 12.788 -0.8929 1.0258 -0.7933 22406TIP3 H223793 9.064 9.000 12.856 1.3126 0.4160 -0.0335 22407TIP3 OH223794 4.747 2.556 12.567 0.4146 0.0970 0.3349 22407TIP3 H123795 4.803 2.479 12.562 -1.0307 -1.0760 1.5580 22407TIP3 H223796 4.779 2.613 12.497 2.6780 -0.7974 0.5513 22408TIP3 OH223797 9.213 7.397 2.845 -0.1889 0.7777 0.6412 22408TIP3 H123798 9.143 7.447 2.887 0.3081 1.2819 0.8843 22408TIP3 H223799 9.233 7.327 2.907 1.3227 2.1748 1.8410 22409TIP3 OH223800 11.105 11.611 11.859 -0.5395 -0.3021 0.1050 22409TIP3 H123801 11.090 11.591 11.951 -1.3735 -0.5024 -0.0734 22409TIP3 H223802 11.035 11.566 11.812 -1.8241 2.0519 -0.3897 22410TIP3 OH223803 8.343 10.112 9.324 0.1572 -0.1888 -0.4539 22410TIP3 H123804 8.269 10.155 9.366 0.9960 0.1028 0.7438 22410TIP3 H223805 8.323 10.018 9.331 -1.4933 -0.0958 -2.7515 22411TIP3 OH223806 0.163 9.434 4.508 -0.0862 0.2332 0.1157 22411TIP3 H123807 0.072 9.450 4.480 0.3456 0.4672 -1.2489 22411TIP3 H223808 0.156 9.369 4.578 -1.3794 1.0653 0.8009 22412TIP3 OH223809 7.672 0.028 12.500 0.3199 -0.0140 -0.9863 22412TIP3 H123810 7.622 0.100 12.539 0.2437 -0.8292 0.5242 22412TIP3 H223811 7.763 0.048 12.521 0.2925 -0.3751 -0.4988 22413TIP3 OH223812 4.133 7.326 3.121 0.2105 -0.1673 0.5361 22413TIP3 H123813 4.100 7.296 3.036 -1.2576 2.5614 0.0122 22413TIP3 H223814 4.218 7.282 3.130 0.9576 0.2067 -2.8919 22414TIP3 OH223815 1.922 4.977 2.529 -0.1715 -0.0085 0.4824 22414TIP3 H123816 1.836 4.937 2.537 -0.7996 1.3739 0.9399 22414TIP3 H223817 1.908 5.054 2.475 0.8500 0.0453 0.2760 22415TIP3 OH223818 6.440 10.056 0.272 0.4795 0.2054 -0.2396 22415TIP3 H123819 6.433 10.050 0.177 1.7560 1.6752 -0.4706 22415TIP3 H223820 6.375 9.995 0.305 0.9505 -1.3521 -2.0443 22416TIP3 OH223821 7.657 8.080 12.799 0.4826 0.8464 0.5335 22416TIP3 H123822 7.619 8.103 12.884 -0.3826 0.0809 0.3656 22416TIP3 H223823 7.747 8.054 12.818 0.0325 -0.1702 1.3438 22417TIP3 OH223824 10.503 9.821 3.287 0.4425 1.1126 -0.3493 22417TIP3 H123825 10.595 9.826 3.260 1.5396 -0.2723 2.6988 22417TIP3 H223826 10.493 9.893 3.350 0.3436 -0.4329 1.4852 22418TIP3 OH223827 2.203 10.636 1.567 -0.2725 0.1798 0.2480 22418TIP3 H123828 2.250 10.702 1.515 0.3697 -1.4313 -1.3343 22418TIP3 H223829 2.260 10.559 1.564 -1.4846 -0.7843 1.1247 22419TIP3 OH223830 0.566 5.699 3.507 0.1675 0.5418 0.2981 22419TIP3 H123831 0.540 5.766 3.444 -1.2437 -0.7754 -0.5978 22419TIP3 H223832 0.486 5.650 3.525 1.2931 -1.4029 0.3131 22420TIP3 OH223833 8.591 9.576 10.700 -0.7786 0.7544 -0.1222 22420TIP3 H123834 8.606 9.510 10.633 -1.6612 -0.6370 0.9851 22420TIP3 H223835 8.668 9.632 10.697 0.8711 -1.3763 0.0460 22421TIP3 OH223836 10.497 9.638 11.606 -0.7830 0.0811 -0.0315 22421TIP3 H123837 10.454 9.719 11.581 -0.2812 0.9159 1.6730 22421TIP3 H223838 10.518 9.595 11.522 -3.7614 0.2017 -0.9340 22422TIP3 OH223839 2.987 0.787 8.866 0.3510 0.4746 -0.5978 22422TIP3 H123840 3.037 0.860 8.903 -1.3256 1.2041 0.3402 22422TIP3 H223841 3.049 0.714 8.864 1.8122 1.6659 -0.7086 22423TIP3 OH223842 11.072 7.619 3.187 0.2948 0.7135 -0.0354 22423TIP3 H123843 11.048 7.706 3.157 1.8518 1.2625 0.2119 22423TIP3 H223844 11.135 7.587 3.122 0.0134 -0.0747 0.0672 22424TIP3 OH223845 1.417 1.657 3.456 -0.1135 0.2104 0.1341 22424TIP3 H123846 1.368 1.739 3.460 0.3795 0.4758 1.1228 22424TIP3 H223847 1.455 1.647 3.544 1.0186 -0.3424 -0.3953 22425TIP3 OH223848 3.647 5.162 1.862 -0.4015 0.4074 0.2065 22425TIP3 H123849 3.555 5.137 1.847 0.1536 -0.4527 -2.4070 22425TIP3 H223850 3.666 5.224 1.791 1.5123 -0.8526 -0.4551 22426TIP3 OH223851 11.171 8.073 10.488 -0.2781 0.0782 0.4252 22426TIP3 H123852 11.194 8.126 10.565 -0.0654 2.7203 -1.3448 22426TIP3 H223853 11.255 8.038 10.458 -0.4497 -1.6318 1.7481 22427TIP3 OH223854 8.546 10.569 10.793 -0.1803 -0.4605 0.2363 22427TIP3 H123855 8.548 10.633 10.864 0.9858 -0.3779 0.1451 22427TIP3 H223856 8.552 10.621 10.713 3.3474 -0.6963 0.1946 22428TIP3 OH223857 7.970 0.397 9.492 -0.9133 0.2574 0.6458 22428TIP3 H123858 8.043 0.420 9.435 -0.8472 -0.2303 0.5230 22428TIP3 H223859 7.892 0.415 9.440 -0.8394 -2.1984 -0.4616 22429TIP3 OH223860 10.539 0.743 12.124 -0.4596 -0.5432 0.7710 22429TIP3 H123861 10.560 0.753 12.031 -1.3427 0.3052 0.6559 22429TIP3 H223862 10.519 0.650 12.134 0.8578 -0.8974 0.3861 22430TIP3 OH223863 3.345 9.275 4.185 -0.0005 0.0166 -0.4056 22430TIP3 H123864 3.435 9.281 4.154 0.2808 0.5584 0.5107 22430TIP3 H223865 3.348 9.301 4.276 -1.2384 0.9931 -0.6106 22431TIP3 OH223866 0.567 4.066 0.767 -0.2769 -0.2306 -0.4804 22431TIP3 H123867 0.644 4.036 0.718 0.2990 0.6447 -0.1384 22431TIP3 H223868 0.567 4.012 0.846 0.2560 0.0662 -0.2723 22432TIP3 OH223869 2.608 8.791 1.120 0.8547 -0.0354 0.1670 22432TIP3 H123870 2.703 8.781 1.119 0.6773 -2.0421 -0.7765 22432TIP3 H223871 2.578 8.730 1.188 0.3215 2.3154 2.1997 22433TIP3 OH223872 2.771 4.324 4.158 -0.2912 -0.3485 -0.5494 22433TIP3 H123873 2.763 4.344 4.252 1.9384 0.2789 -0.4377 22433TIP3 H223874 2.681 4.323 4.126 -1.0416 0.5988 1.3703 22434TIP3 OH223875 11.433 4.377 4.119 0.0353 0.3542 1.0295 22434TIP3 H123876 11.370 4.314 4.085 0.7705 0.9976 -1.8213 22434TIP3 H223877 11.513 4.326 4.134 -0.6106 -0.1458 3.0439 22435TIP3 OH223878 5.637 8.255 12.744 0.4885 -0.7772 0.3841 22435TIP3 H123879 5.582 8.186 12.779 1.1430 -1.0292 0.9377 22435TIP3 H223880 5.678 8.295 12.821 -0.7744 1.0286 0.1995 22436TIP3 OH223881 1.403 0.317 11.029 0.3756 0.1303 -0.1867 22436TIP3 H123882 1.323 0.309 10.976 1.2608 -0.3856 -1.4886 22436TIP3 H223883 1.462 0.368 10.974 1.4183 -0.6424 0.2030 22437TIP3 OH223884 1.659 5.847 0.111 0.3726 0.5780 -0.6466 22437TIP3 H123885 1.592 5.865 0.176 0.5730 0.6497 -0.4581 22437TIP3 H223886 1.739 5.834 0.162 0.7324 1.5633 -0.9339 22438TIP3 OH223887 2.737 10.468 1.812 0.5932 -0.2456 0.7225 22438TIP3 H123888 2.819 10.499 1.773 0.5429 -1.6591 -0.6475 22438TIP3 H223889 2.757 10.378 1.839 -0.1029 -0.1063 1.7136 22439TIP3 OH223890 1.077 10.681 9.615 -0.4106 0.1541 -0.0971 22439TIP3 H123891 0.993 10.725 9.632 0.3257 1.4897 0.1994 22439TIP3 H223892 1.143 10.746 9.638 0.7094 -0.0475 -2.4154 22440TIP3 OH223893 3.915 7.947 0.711 0.5950 0.0965 0.2691 22440TIP3 H123894 3.882 7.909 0.792 -1.7162 -1.0328 -1.1082 22440TIP3 H223895 3.837 7.981 0.667 1.8988 1.4622 -1.1256 22441TIP3 OH223896 1.344 11.143 12.760 0.3582 -0.0059 0.3280 22441TIP3 H123897 1.433 11.161 12.729 0.4107 -2.1040 -0.9500 22441TIP3 H223898 1.354 11.129 12.854 0.6771 3.5927 0.9799 22442TIP3 OH223899 2.762 7.450 0.304 0.3449 -0.5303 -0.5691 22442TIP3 H123900 2.838 7.394 0.287 1.4839 1.4523 -2.4207 22442TIP3 H223901 2.691 7.409 0.254 0.2870 -2.0365 0.6650 22443TIP3 OH223902 7.885 10.653 3.437 0.1113 0.8712 0.2460 22443TIP3 H123903 7.827 10.714 3.482 -0.4969 -0.0966 0.8246 22443TIP3 H223904 7.830 10.610 3.372 0.1735 -0.0211 0.7664 22444TIP3 OH223905 5.995 10.217 12.770 -0.4281 0.1862 0.3909 22444TIP3 H123906 5.972 10.144 12.828 -0.6010 -0.5421 -0.5562 22444TIP3 H223907 5.918 10.228 12.714 -0.4023 1.1068 0.5257 22445TIP3 OH223908 10.141 9.347 9.371 -0.1220 -0.5941 0.5894 22445TIP3 H123909 10.133 9.253 9.387 -2.2231 -0.7223 -0.7886 22445TIP3 H223910 10.224 9.357 9.324 -0.2066 -1.8645 0.1435 22446TIP3 OH223911 2.015 9.589 1.270 -0.2313 -0.1169 -0.0579 22446TIP3 H123912 2.004 9.511 1.324 0.4943 -0.1588 0.0470 22446TIP3 H223913 2.089 9.568 1.213 0.7772 0.9237 0.8035 22447TIP3 OH223914 2.986 11.716 2.306 0.1521 0.9828 -0.7141 22447TIP3 H123915 2.929 11.655 2.260 -1.8137 0.9591 1.5991 22447TIP3 H223916 3.025 11.664 2.376 -0.2227 1.9750 0.2480 22448TIP3 OH223917 9.881 8.251 10.995 -0.6821 -0.4502 -0.1701 22448TIP3 H123918 9.944 8.302 10.943 -1.0895 0.0675 -0.1556 22448TIP3 H223919 9.804 8.243 10.939 -0.0426 -2.4793 -0.8467 22449TIP3 OH223920 9.643 3.220 0.612 -0.3033 0.1432 -0.0669 22449TIP3 H123921 9.592 3.238 0.692 0.7015 0.6104 0.4880 22449TIP3 H223922 9.666 3.128 0.619 -0.4198 0.1232 0.0692 22450TIP3 OH223923 10.997 9.720 0.586 -0.0505 0.6537 -0.1290 22450TIP3 H123924 11.037 9.687 0.666 -1.9483 -1.4567 0.0591 22450TIP3 H223925 11.048 9.798 0.564 1.0136 0.8636 2.6696 22451TIP3 OH223926 8.332 8.786 12.299 0.0278 -0.1738 -0.2742 22451TIP3 H123927 8.248 8.822 12.327 -0.1540 1.1468 -2.3006 22451TIP3 H223928 8.313 8.694 12.279 -1.0088 0.1872 -1.0001 22452TIP3 OH223929 2.832 0.531 0.562 -0.2297 0.0879 -0.5570 22452TIP3 H123930 2.870 0.481 0.634 -0.1871 1.9376 0.7753 22452TIP3 H223931 2.862 0.486 0.483 0.6072 -1.3683 0.5356 22453TIP3 OH223932 0.330 2.055 11.170 0.3830 0.4039 -0.2386 22453TIP3 H123933 0.248 2.085 11.211 0.4422 -2.1053 1.9797 22453TIP3 H223934 0.390 2.129 11.181 -0.9164 1.4724 0.0899 22454TIP3 OH223935 10.199 9.136 1.845 -0.3794 0.0787 0.0001 22454TIP3 H123936 10.247 9.209 1.884 1.5765 -0.5014 -1.1866 22454TIP3 H223937 10.200 9.153 1.751 -0.6570 -1.0229 -0.2203 22455TIP3 OH223938 0.605 8.589 4.443 0.0410 -0.0925 -0.0026 22455TIP3 H123939 0.597 8.626 4.531 2.3484 -0.5133 0.4524 22455TIP3 H223940 0.578 8.497 4.453 -1.0706 0.2053 -0.0883 22456TIP3 OH223941 6.459 8.968 9.772 0.3492 -0.0856 0.3537 22456TIP3 H123942 6.398 9.035 9.802 -1.1587 -1.1139 -0.2478 22456TIP3 H223943 6.509 9.011 9.702 -0.0055 0.6380 0.5313 22457TIP3 OH223944 1.446 6.925 11.025 -0.6149 -0.7614 0.4596 22457TIP3 H123945 1.438 7.019 11.007 -0.3928 -0.9144 -0.5073 22457TIP3 H223946 1.361 6.889 11.000 0.0645 -1.1435 -1.5086 22458TIP3 OH223947 6.355 9.672 10.718 0.7348 -0.4978 -0.0459 22458TIP3 H123948 6.438 9.628 10.739 1.0598 -0.1270 -0.5246 22458TIP3 H223949 6.293 9.637 10.781 0.8994 -1.9237 -0.6433 22459TIP3 OH223950 1.452 0.733 1.210 -0.0076 -0.4178 -0.0454 22459TIP3 H123951 1.386 0.797 1.235 -0.0128 0.3082 -1.8347 22459TIP3 H223952 1.526 0.752 1.267 -0.7022 -0.1207 0.7870 22460TIP3 OH223953 10.963 9.341 9.114 -0.1815 0.1358 -0.0175 22460TIP3 H123954 10.984 9.397 9.039 -0.0583 -1.1966 -1.0073 22460TIP3 H223955 11.019 9.374 9.185 1.1967 0.1472 -1.0736 22461TIP3 OH223956 9.017 5.106 0.619 0.0463 -0.1687 0.3490 22461TIP3 H123957 8.971 5.187 0.639 -0.9826 -0.7125 0.2112 22461TIP3 H223958 9.071 5.127 0.543 0.0948 0.4958 0.5651 22462TIP3 OH223959 9.372 8.428 3.136 0.0717 0.1783 -0.4877 22462TIP3 H123960 9.434 8.391 3.074 0.9347 1.4445 -0.4080 22462TIP3 H223961 9.287 8.393 3.108 0.5782 -0.1062 -1.7371 22463TIP3 OH223962 1.080 5.152 8.682 0.1984 0.3639 0.3716 22463TIP3 H123963 1.034 5.184 8.604 0.2215 0.2314 0.3025 22463TIP3 H223964 1.067 5.220 8.748 1.3354 1.1357 -0.1634 22464TIP3 OH223965 5.321 4.443 11.460 0.5636 0.0710 0.0986 22464TIP3 H123966 5.405 4.431 11.414 0.9787 0.0290 0.8565 22464TIP3 H223967 5.346 4.457 11.551 -0.2667 -0.0291 0.3433 22465TIP3 OH223968 9.683 7.485 10.922 0.7294 0.3463 0.5874 22465TIP3 H123969 9.691 7.425 10.848 0.9399 -1.2916 1.8659 22465TIP3 H223970 9.768 7.479 10.966 -0.2443 -0.8116 2.4424 22466TIP3 OH223971 1.884 9.793 9.152 -0.2395 0.4001 0.1660 22466TIP3 H123972 1.813 9.740 9.189 -0.2070 1.6215 2.1306 22466TIP3 H223973 1.963 9.759 9.194 0.2292 -0.1637 -1.1179 22467TIP3 OH223974 6.377 5.225 12.974 0.2433 -0.3700 -0.0443 22467TIP3 H123975 6.471 5.215 12.988 0.4220 0.8526 -0.2312 22467TIP3 H223976 6.338 5.144 13.007 1.1598 -0.0097 2.0915 22468TIP3 OH223977 3.138 1.633 1.850 -0.4433 0.2344 -0.5023 22468TIP3 H123978 3.221 1.639 1.802 -0.2038 1.0096 -0.0169 22468TIP3 H223979 3.128 1.540 1.869 0.3745 0.1448 -0.4721 22469TIP3 OH223980 4.585 7.192 2.214 -0.2424 0.9368 0.2088 22469TIP3 H123981 4.552 7.103 2.196 0.5424 0.8111 -0.6537 22469TIP3 H223982 4.590 7.196 2.310 1.5666 -0.6664 0.2455 22470TIP3 OH223983 1.355 3.375 0.001 0.2098 -0.0991 0.0854 22470TIP3 H123984 1.301 3.350 0.076 1.2402 -0.2764 0.7994 22470TIP3 H223985 1.293 3.409 -0.063 -0.8032 -0.8111 0.6458 22471TIP3 OH223986 8.461 11.699 4.602 -0.3173 -0.6817 -0.3792 22471TIP3 H123987 8.475 11.615 4.558 -0.9698 -1.1947 0.3553 22471TIP3 H223988 8.515 11.761 4.554 1.2836 -1.7900 -0.0814 22472TIP3 OH223989 5.991 0.124 12.612 0.1187 -0.3893 0.0924 22472TIP3 H123990 5.975 0.048 12.668 1.2629 -1.5476 -1.0829 22472TIP3 H223991 6.015 0.193 12.673 -2.4332 -0.4689 1.3214 22473TIP3 OH223992 -0.005 6.800 4.215 0.3498 0.3483 0.1683 22473TIP3 H123993 0.081 6.788 4.255 0.3022 1.3481 0.5953 22473TIP3 H223994 -0.047 6.714 4.222 1.5071 -0.3001 -0.5359 22474TIP3 OH223995 9.112 10.489 10.273 -0.9474 -0.2138 -0.0288 22474TIP3 H123996 9.070 10.403 10.262 0.5840 -0.8497 -1.2379 22474TIP3 H223997 9.121 10.523 10.184 0.8610 -0.0064 0.1983 22475TIP3 OH223998 2.016 11.826 11.119 0.2010 0.1131 0.4863 22475TIP3 H123999 2.003 11.920 11.108 -0.4360 -0.2118 -2.7139 22475TIP3 H224000 2.110 11.813 11.108 0.3094 0.3877 1.0891 22476TIP3 OH224001 6.711 7.688 9.723 0.0719 0.1195 -0.1645 22476TIP3 H124002 6.690 7.736 9.803 0.1921 0.8300 -0.5465 22476TIP3 H224003 6.696 7.596 9.745 -2.4970 0.4935 -0.1288 22477TIP3 OH224004 10.491 6.898 4.887 -0.1350 -0.0340 0.1030 22477TIP3 H124005 10.572 6.910 4.838 -0.4487 -0.2328 -0.4666 22477TIP3 H224006 10.519 6.901 4.979 0.5487 -0.3261 -0.0853 22478TIP3 OH224007 9.005 5.921 0.359 0.6086 0.1366 -0.5971 22478TIP3 H124008 9.082 5.865 0.348 -0.0158 -1.3362 1.6749 22478TIP3 H224009 8.934 5.860 0.378 -0.2271 1.6141 1.4936 22479TIP3 OH224010 1.207 11.448 12.766 0.2645 -0.6050 -0.7867 22479TIP3 H124011 1.146 11.391 12.812 -0.0286 0.0973 -0.2965 22479TIP3 H224012 1.282 11.391 12.747 0.5050 -0.8561 0.7921 22480TIP3 OH224013 7.496 0.508 11.735 0.5028 0.3285 -0.4469 22480TIP3 H124014 7.499 0.554 11.652 1.3476 -1.0385 -1.2247 22480TIP3 H224015 7.404 0.510 11.761 0.7103 3.8682 0.4526 22481TIP3 OH224016 7.921 1.088 10.184 -0.4524 0.1380 0.4203 22481TIP3 H124017 8.005 1.106 10.141 -1.1254 1.2235 -0.5057 22481TIP3 H224018 7.941 1.092 10.277 0.6308 -0.1402 0.2140 22482TIP3 OH224019 1.016 11.460 7.919 0.3124 -0.0058 0.1758 22482TIP3 H124020 1.091 11.513 7.947 2.3980 -0.2156 -4.1408 22482TIP3 H224021 1.055 11.387 7.872 -2.6529 -1.9588 0.5009 22483TIP3 OH224022 4.887 1.666 9.608 -0.2837 0.5902 -0.1941 22483TIP3 H124023 4.797 1.696 9.592 -0.9914 -1.9889 -1.7108 22483TIP3 H224024 4.877 1.575 9.635 1.8763 0.5037 0.4907 22484TIP3 OH224025 7.441 6.920 10.564 0.1489 -0.0181 -0.6346 22484TIP3 H124026 7.354 6.895 10.596 0.3665 -0.0294 -0.0452 22484TIP3 H224027 7.435 6.912 10.469 -0.7467 0.7667 -0.6550 22485TIP3 OH224028 4.202 1.593 2.152 0.6312 -0.0596 0.0327 22485TIP3 H124029 4.244 1.540 2.084 -0.8084 -0.6664 -0.4181 22485TIP3 H224030 4.232 1.555 2.235 0.4316 -0.9130 -0.2820 22486TIP3 OH224031 0.369 3.262 2.294 -0.1288 -0.2578 0.0883 22486TIP3 H124032 0.278 3.288 2.301 0.1024 0.9203 -0.9165 22486TIP3 H224033 0.370 3.192 2.229 -0.3108 -0.2829 0.1138 22487TIP3 OH224034 1.355 5.155 0.796 -0.0820 -0.3911 0.2615 22487TIP3 H124035 1.308 5.169 0.878 -0.9491 1.1401 -0.4389 22487TIP3 H224036 1.409 5.233 0.785 -1.1173 0.1714 -1.3116 22488TIP3 OH224037 2.509 1.046 9.758 0.4453 -0.4808 -0.1249 22488TIP3 H124038 2.581 1.095 9.720 0.0151 -0.3302 -0.7593 22488TIP3 H224039 2.500 0.969 9.703 -3.4038 2.0609 -3.6612 22489TIP3 OH224040 8.903 8.684 3.237 0.0648 -0.3860 0.6490 22489TIP3 H124041 8.870 8.770 3.262 -1.8539 -0.9701 0.3532 22489TIP3 H224042 8.896 8.682 3.142 0.8723 -0.5780 0.5904 22490TIP3 OH224043 6.986 1.377 10.392 -0.0324 1.0591 0.6528 22490TIP3 H124044 6.892 1.358 10.393 0.0590 0.5065 -0.2396 22490TIP3 H224045 6.992 1.467 10.359 -0.1829 0.5446 -0.8265 22491TIP3 OH224046 7.459 4.773 9.691 0.6377 -0.0800 -0.2072 22491TIP3 H124047 7.490 4.781 9.601 -0.5449 0.7955 -0.5593 22491TIP3 H224048 7.425 4.684 9.696 0.4409 -0.0409 -0.7226 22492TIP3 OH224049 2.257 5.652 0.767 -0.6441 0.0472 -0.0490 22492TIP3 H124050 2.317 5.616 0.832 0.9294 0.2193 -1.3489 22492TIP3 H224051 2.250 5.584 0.700 0.5944 1.2034 -1.4252 22493TIP3 OH224052 1.215 4.341 1.543 0.1312 -0.1555 0.0704 22493TIP3 H124053 1.230 4.257 1.585 3.4929 -0.3665 -1.2476 22493TIP3 H224054 1.177 4.319 1.458 0.5644 -0.3361 -0.0812 22494TIP3 OH224055 6.026 3.194 8.871 -0.1364 -0.2325 -0.7008 22494TIP3 H124056 5.942 3.162 8.837 -0.1293 -1.0703 0.0257 22494TIP3 H224057 6.085 3.118 8.865 0.4049 0.1796 -0.6596 22495TIP3 OH224058 7.973 6.440 12.468 0.2522 -0.0310 0.2247 22495TIP3 H124059 8.031 6.463 12.395 0.9050 -1.0237 0.4075 22495TIP3 H224060 8.031 6.402 12.534 -0.3725 0.5891 1.1505 22496TIP3 OH224061 3.629 6.130 9.388 -0.6545 0.0780 -0.8057 22496TIP3 H124062 3.622 6.105 9.296 -0.3166 -0.7397 -0.6188 22496TIP3 H224063 3.707 6.186 9.391 -2.3009 2.6072 -1.5026 22497TIP3 OH224064 8.657 2.506 11.930 0.0242 -0.3578 0.3475 22497TIP3 H124065 8.658 2.577 11.866 0.0515 0.4753 1.2560 22497TIP3 H224066 8.716 2.535 11.999 -0.0787 -1.2074 0.8010 22498TIP3 OH224067 7.791 10.779 8.865 0.3406 0.4929 -0.4558 22498TIP3 H124068 7.795 10.831 8.945 2.9117 2.1057 -1.4987 22498TIP3 H224069 7.781 10.689 8.895 0.2686 1.1384 1.6258 22499TIP3 OH224070 1.539 8.221 8.723 0.3359 0.3266 -0.0048 22499TIP3 H124071 1.532 8.255 8.633 -0.5234 0.2530 0.0251 22499TIP3 H224072 1.625 8.181 8.726 -0.3076 -1.3017 -1.3875 22500TIP3 OH224073 1.810 8.378 0.864 0.1313 -0.2963 0.3290 22500TIP3 H124074 1.737 8.437 0.847 1.7243 1.2159 -1.8421 22500TIP3 H224075 1.780 8.293 0.830 0.0529 0.7874 -2.6319 22501TIP3 OH224076 8.704 10.996 10.673 -0.0265 -0.6521 0.3652 22501TIP3 H124077 8.726 10.905 10.694 -0.4837 -0.3333 2.4264 22501TIP3 H224078 8.780 11.029 10.626 -0.2073 -2.3299 -1.2247 22502TIP3 OH224079 0.830 0.199 9.031 0.3945 -0.1923 -0.0200 22502TIP3 H124080 0.803 0.120 8.984 -0.7353 -0.2117 0.6251 22502TIP3 H224081 0.925 0.194 9.034 0.6180 0.2141 -3.0086 22503TIP3 OH224082 2.318 8.440 12.265 0.6240 -0.2016 -0.3325 22503TIP3 H124083 2.250 8.444 12.197 1.5545 -0.5640 -1.3280 22503TIP3 H224084 2.350 8.350 12.262 0.1077 -0.4609 1.2022 22504TIP3 OH224085 4.456 5.614 8.744 -0.2891 0.1860 0.3624 22504TIP3 H124086 4.505 5.538 8.775 -0.1580 -0.5744 -1.5692 22504TIP3 H224087 4.499 5.637 8.661 -2.3499 0.3169 -0.7261 22505TIP3 OH224088 1.535 5.675 0.729 0.6826 0.2949 0.4603 22505TIP3 H124089 1.483 5.714 0.659 0.8186 0.4166 0.4259 22505TIP3 H224090 1.619 5.722 0.727 1.7242 -1.4715 -1.0465 22506TIP3 OH224091 9.005 9.751 0.122 -0.2010 0.6595 -0.0100 22506TIP3 H124092 9.046 9.690 0.060 0.5780 1.1673 -0.0065 22506TIP3 H224093 9.004 9.704 0.205 -0.6083 0.2422 -0.2417 22507TIP3 OH224094 8.572 11.260 11.479 0.4308 0.5520 0.5459 22507TIP3 H124095 8.586 11.234 11.570 1.6462 -1.1237 -0.0689 22507TIP3 H224096 8.618 11.344 11.471 -1.3803 1.7708 1.9212 22508TIP3 OH224097 11.457 6.484 0.149 0.4102 -0.0851 0.3360 22508TIP3 H124098 11.409 6.446 0.075 1.2138 1.7280 -1.2142 22508TIP3 H224099 11.401 6.556 0.179 0.7551 0.0992 0.5380 22509TIP3 OH224100 7.062 11.232 8.932 0.3894 0.1093 0.1940 22509TIP3 H124101 6.988 11.195 8.980 0.1084 -0.9215 -0.9755 22509TIP3 H224102 7.137 11.177 8.957 0.0461 -1.0541 -1.2651 22510TIP3 OH224103 5.149 11.283 9.954 0.6604 0.5972 0.2424 22510TIP3 H124104 5.073 11.250 10.002 -0.1427 0.4130 -1.1177 22510TIP3 H224105 5.220 11.223 9.978 0.2334 0.3841 1.0197 22511TIP3 OH224106 8.100 0.482 3.990 -0.2553 0.0602 0.0781 22511TIP3 H124107 8.135 0.456 4.075 5.0921 0.6906 -1.5519 22511TIP3 H224108 8.110 0.578 3.989 -1.8926 0.2576 -0.7133 22512TIP3 OH224109 1.843 3.414 3.261 -0.2802 -0.1607 0.5551 22512TIP3 H124110 1.832 3.439 3.169 3.0018 1.7949 0.5410 22512TIP3 H224111 1.913 3.348 3.260 -1.6200 -1.6691 1.5536 22513TIP3 OH224112 0.869 7.601 8.786 -0.2574 -0.9044 -0.3532 22513TIP3 H124113 0.878 7.674 8.726 0.5996 -0.6077 0.1282 22513TIP3 H224114 0.930 7.620 8.857 0.3610 -2.3405 -0.4738 22514TIP3 OH224115 5.179 0.442 12.912 0.4773 -0.3564 0.5024 22514TIP3 H124116 5.266 0.403 12.920 0.3987 -0.5508 0.3998 22514TIP3 H224117 5.146 0.411 12.828 0.6249 0.3487 0.1749 22515TIP3 OH224118 1.954 0.413 10.570 0.1111 -0.1448 -0.2947 22515TIP3 H124119 1.896 0.487 10.590 -0.7252 -0.9077 0.1724 22515TIP3 H224120 1.898 0.336 10.578 1.2749 -0.9389 0.4950 22516TIP3 OH224121 2.646 3.641 1.748 -0.7414 -0.6034 0.3997 22516TIP3 H124122 2.609 3.718 1.704 -0.1810 0.2278 1.3370 22516TIP3 H224123 2.722 3.617 1.694 -0.5364 -0.0888 0.4511 22517TIP3 OH224124 10.887 10.931 3.422 -0.2256 0.0033 0.1280 22517TIP3 H124125 10.906 10.956 3.332 -2.6538 2.7452 0.2408 22517TIP3 H224126 10.953 10.976 3.475 -0.7314 1.0455 -0.1102 22518TIP3 OH224127 1.257 2.970 12.612 0.2280 0.2510 -0.2476 22518TIP3 H124128 1.250 3.024 12.691 2.3324 1.9655 -1.1199 22518TIP3 H224129 1.351 2.957 12.600 0.1222 1.5384 -3.3823 22519TIP3 OH224130 7.563 8.465 1.786 -0.6270 -0.2859 -0.0671 22519TIP3 H124131 7.615 8.526 1.838 0.0919 -0.1462 -0.9215 22519TIP3 H224132 7.626 8.401 1.754 -0.7022 0.5945 -2.1547 22520TIP3 OH224133 8.723 3.942 11.636 -0.1441 -0.0657 0.2036 22520TIP3 H124134 8.767 3.969 11.555 -1.6279 -1.5085 -1.1394 22520TIP3 H224135 8.642 3.992 11.637 0.4988 1.0418 1.6194 22521TIP3 OH224136 3.916 9.621 4.760 -0.1705 0.2427 0.5669 22521TIP3 H124137 3.888 9.693 4.817 0.8836 -0.1970 1.6894 22521TIP3 H224138 3.948 9.554 4.820 1.6969 0.0487 -0.5413 22522TIP3 OH224139 5.900 1.444 0.977 0.1901 -0.2370 -0.2506 22522TIP3 H124140 5.975 1.476 1.028 -1.1791 0.4898 1.3969 22522TIP3 H224141 5.861 1.524 0.941 0.6880 -0.6845 -1.8584 22523TIP3 OH224142 11.380 3.323 1.867 -0.0476 0.5620 -0.1639 22523TIP3 H124143 11.293 3.295 1.896 0.7108 0.2914 2.0538 22523TIP3 H224144 11.429 3.241 1.857 0.3730 0.7755 0.1120 22524TIP3 OH224145 9.668 1.982 11.096 0.4512 0.4794 0.1734 22524TIP3 H124146 9.734 2.019 11.155 0.5817 1.6287 -0.6432 22524TIP3 H224147 9.690 1.889 11.090 0.2440 0.2767 2.1340 22525TIP3 OH224148 4.585 10.436 0.557 0.2709 -0.4031 0.4463 22525TIP3 H124149 4.506 10.425 0.610 0.2001 -0.9731 0.2295 22525TIP3 H224150 4.647 10.479 0.615 -0.4624 0.7904 0.3742 22526TIP3 OH224151 11.534 4.022 9.755 -0.3713 0.0664 -0.1174 22526TIP3 H124152 11.514 3.945 9.808 -1.9104 0.4755 -0.0529 22526TIP3 H224153 11.552 4.091 9.819 2.5692 -0.5343 -0.1524 22527TIP3 OH224154 3.829 9.655 12.310 0.6417 -0.3604 -0.3452 22527TIP3 H124155 3.924 9.662 12.318 0.5935 -0.0222 -0.0519 22527TIP3 H224156 3.810 9.564 12.335 0.5198 0.5693 3.7004 22528TIP3 OH224157 1.094 1.395 0.618 -0.2414 0.6477 0.1130 22528TIP3 H124158 1.065 1.319 0.567 0.2623 1.7525 -1.8997 22528TIP3 H224159 1.176 1.366 0.659 -0.1859 0.0234 -0.4249 22529TIP3 OH224160 10.870 0.599 12.516 0.3164 0.5757 0.3882 22529TIP3 H124161 10.940 0.618 12.453 0.5646 1.6233 0.9628 22529TIP3 H224162 10.793 0.645 12.481 -0.4022 -1.3364 -0.7531 22530TIP3 OH224163 3.272 3.839 11.692 0.5853 -0.0121 0.3510 22530TIP3 H124164 3.177 3.849 11.683 0.6432 1.0358 0.8099 22530TIP3 H224165 3.284 3.746 11.712 -0.1891 -0.5521 -1.5344 22531TIP3 OH224166 5.980 4.156 12.522 -0.2136 -0.2892 -0.0349 22531TIP3 H124167 6.023 4.167 12.607 0.8930 0.1642 -0.6376 22531TIP3 H224168 5.922 4.081 12.535 -0.5653 0.1716 1.3032 22532TIP3 OH224169 7.897 4.911 2.764 -0.6451 -0.4118 -0.2088 22532TIP3 H124170 7.902 4.858 2.843 -0.7813 2.9392 2.2702 22532TIP3 H224171 7.986 4.913 2.729 0.3974 1.2602 2.2918 22533TIP3 OH224172 10.808 5.528 11.737 0.1006 0.0978 0.3269 22533TIP3 H124173 10.760 5.538 11.819 -0.7043 0.6988 -0.1988 22533TIP3 H224174 10.900 5.542 11.761 0.0054 -0.8249 1.3040 22534TIP3 OH224175 9.093 11.408 2.512 0.2134 -0.6784 -0.5926 22534TIP3 H124176 9.111 11.432 2.603 -0.7825 -1.3173 -0.2026 22534TIP3 H224177 9.179 11.401 2.471 0.6364 0.8549 -0.0392 22535TIP3 OH224178 7.134 2.374 3.143 -0.0153 -0.0101 -0.3810 22535TIP3 H124179 7.053 2.377 3.092 -0.3129 2.1846 0.1449 22535TIP3 H224180 7.134 2.455 3.193 2.3110 -0.1605 -0.0354 22536TIP3 OH224181 0.225 7.234 0.221 0.0838 -0.0802 -0.3612 22536TIP3 H124182 0.168 7.219 0.145 0.0984 -2.6996 0.0728 22536TIP3 H224183 0.187 7.311 0.264 -3.2947 -1.7764 -0.0201 22537TIP3 OH224184 8.368 5.187 10.518 0.3186 -0.3328 -0.0405 22537TIP3 H124185 8.279 5.193 10.552 0.3592 -0.7764 0.1531 22537TIP3 H224186 8.422 5.172 10.595 0.5646 -0.0406 -0.1554 22538TIP3 OH224187 3.268 9.147 0.013 0.2992 -0.6705 -0.6524 22538TIP3 H124188 3.269 9.166 0.106 -1.1190 -0.6686 -0.6215 22538TIP3 H224189 3.247 9.230 -0.029 -0.9624 -1.0535 -0.8302 22539TIP3 OH224190 9.768 4.329 9.552 0.3877 -0.9688 -0.1991 22539TIP3 H124191 9.697 4.278 9.513 -0.1465 0.5874 -1.3126 22539TIP3 H224192 9.723 4.397 9.603 1.0980 -0.7769 0.1787 22540TIP3 OH224193 9.770 4.829 11.124 -0.1899 0.3129 -0.4042 22540TIP3 H124194 9.830 4.899 11.149 0.6766 0.0652 -1.6892 22540TIP3 H224195 9.690 4.848 11.173 0.6080 1.1860 0.6239 22541TIP3 OH224196 8.361 8.143 2.748 0.2686 -0.2503 0.1623 22541TIP3 H124197 8.268 8.130 2.731 0.6181 -0.0469 -2.1515 22541TIP3 H224198 8.401 8.059 2.730 0.7728 0.2047 -0.8998 22542TIP3 OH224199 4.986 2.683 1.463 -0.3619 0.4130 -0.5325 22542TIP3 H124200 5.000 2.756 1.523 3.5815 -0.4512 -0.1298 22542TIP3 H224201 4.997 2.605 1.517 -0.3981 -0.4413 -1.7249 22543TIP3 OH224202 4.700 1.807 0.119 0.0451 -0.3319 -1.3274 22543TIP3 H124203 4.764 1.843 0.057 0.1936 1.2363 -0.3127 22543TIP3 H224204 4.736 1.721 0.142 2.1745 0.7453 -0.3170 22544TIP3 OH224205 9.911 0.837 2.992 0.4181 0.1271 -0.1342 22544TIP3 H124206 9.848 0.892 2.946 1.7248 2.8026 1.0196 22544TIP3 H224207 9.987 0.834 2.933 0.7221 0.4267 0.2388 22545TIP3 OH224208 0.743 1.841 9.907 0.4877 -0.5876 0.6210 22545TIP3 H124209 0.750 1.780 9.834 -0.2500 -1.8442 1.5599 22545TIP3 H224210 0.740 1.928 9.866 -0.1467 -1.2694 -0.8345 22546TIP3 OH224211 0.254 0.921 2.773 -0.0014 0.4365 0.4024 22546TIP3 H124212 0.241 1.007 2.814 1.8664 -0.5523 3.4668 22546TIP3 H224213 0.338 0.928 2.728 -1.7496 1.3147 -3.0198 22547TIP3 OH224214 8.508 1.556 11.925 0.0917 0.7350 0.0430 22547TIP3 H124215 8.413 1.557 11.915 0.1328 0.7360 -0.3401 22547TIP3 H224216 8.529 1.465 11.947 0.1789 0.3108 -1.6372 22548TIP3 OH224217 5.292 10.457 12.726 -0.2245 -0.6349 -0.2883 22548TIP3 H124218 5.290 10.545 12.689 1.3618 0.7777 2.6891 22548TIP3 H224219 5.384 10.431 12.723 -0.6166 -2.0870 -0.7933 22549TIP3 OH224220 2.606 4.070 11.466 0.7328 0.0917 -0.1230 22549TIP3 H124221 2.685 4.075 11.520 1.5843 -0.9483 -1.2268 22549TIP3 H224222 2.593 3.977 11.450 -0.1563 0.3168 -0.7875 22550TIP3 OH224223 7.393 8.300 10.187 0.3043 -0.5088 -0.4373 22550TIP3 H124224 7.388 8.355 10.109 -1.2944 -0.5422 -0.3728 22550TIP3 H224225 7.479 8.321 10.225 -0.8372 3.1451 0.5010 22551TIP3 OH224226 10.698 6.006 1.735 0.0324 0.2147 -0.2996 22551TIP3 H124227 10.790 5.982 1.741 0.2165 1.1588 1.2081 22551TIP3 H224228 10.660 5.941 1.677 1.2881 -1.2822 0.4793 22552TIP3 OH224229 6.017 6.848 9.469 -0.1044 0.2383 -0.2752 22552TIP3 H124230 6.067 6.807 9.398 -0.0407 -0.9588 0.4347 22552TIP3 H224231 5.929 6.812 9.460 -0.8944 2.3143 -1.5027 22553TIP3 OH224232 3.108 0.800 12.277 -0.0351 -0.0007 -0.4706 22553TIP3 H124233 3.115 0.705 12.282 -0.1077 -0.0093 -0.5364 22553TIP3 H224234 3.057 0.824 12.355 2.6922 0.2772 1.3406 22554TIP3 OH224235 8.034 8.196 8.742 0.3386 -0.2765 -0.4409 22554TIP3 H124236 8.048 8.291 8.740 -0.6936 -0.1202 -0.2767 22554TIP3 H224237 8.120 8.160 8.718 0.5157 0.7145 -1.4148 22555TIP3 OH224238 0.942 0.464 0.521 0.0586 -0.2414 -0.2650 22555TIP3 H124239 0.941 0.387 0.464 -1.8737 0.0004 -0.6022 22555TIP3 H224240 0.964 0.430 0.608 -0.8639 -1.1976 -0.3968 22556TIP3 OH224241 6.072 4.728 11.836 -0.1505 -0.1891 -0.1727 22556TIP3 H124242 6.155 4.734 11.883 -0.6435 -1.5301 0.9433 22556TIP3 H224243 6.015 4.792 11.879 0.1297 0.3592 -0.6004 22557TIP3 OH224244 7.273 9.055 9.141 0.2698 -0.2020 0.0583 22557TIP3 H124245 7.228 9.139 9.140 -1.9942 -1.3495 -0.8500 22557TIP3 H224246 7.253 9.015 9.057 0.8980 -1.8438 0.6391 22558TIP3 OH224247 4.062 0.260 3.279 0.1292 -0.3840 -0.2649 22558TIP3 H124248 4.015 0.178 3.299 2.1167 -1.1118 1.8969 22558TIP3 H224249 4.116 0.238 3.203 1.1197 -1.3601 0.6702 22559TIP3 OH224250 1.428 7.800 5.161 -0.8404 -0.3854 0.6531 22559TIP3 H124251 1.425 7.886 5.119 -0.4859 -1.1218 -0.9577 22559TIP3 H224252 1.492 7.750 5.110 0.9316 -0.8317 3.1455 22560TIP3 OH224253 5.742 9.625 0.122 -0.0676 -0.1749 -0.2475 22560TIP3 H124254 5.755 9.677 0.201 0.5514 -1.8792 0.8082 22560TIP3 H224255 5.647 9.615 0.115 -0.2042 1.1086 -0.5097 22561TIP3 OH224256 5.340 11.083 0.814 -0.1511 -0.3275 0.1481 22561TIP3 H124257 5.372 11.154 0.758 1.2747 -1.6446 -0.7873 22561TIP3 H224258 5.301 11.020 0.754 2.0334 -2.1024 0.4365 22562TIP3 OH224259 1.044 5.122 2.003 0.3726 0.0462 0.2799 22562TIP3 H124260 1.020 5.104 1.913 -1.2413 -2.5651 1.1375 22562TIP3 H224261 0.999 5.204 2.025 -2.1490 -1.1041 -0.2889 22563TIP3 OH224262 1.986 3.787 11.970 0.3145 -0.3363 0.0490 22563TIP3 H124263 1.917 3.750 12.026 1.1174 -0.5292 0.9336 22563TIP3 H224264 2.065 3.780 12.023 0.9757 0.0864 -0.8754 22564TIP3 OH224265 1.155 9.766 3.554 -0.2718 0.3830 -0.2546 22564TIP3 H124266 1.064 9.772 3.583 -0.3757 0.4127 -0.5760 22564TIP3 H224267 1.149 9.742 3.461 -0.0312 2.7449 -0.9595 22565TIP3 OH224268 8.754 9.343 11.804 0.9040 0.2614 -0.3986 22565TIP3 H124269 8.824 9.352 11.740 1.3766 2.3452 0.3164 22565TIP3 H224270 8.756 9.425 11.853 -0.4570 -0.6271 1.2627 22566TIP3 OH224271 8.559 1.116 9.170 -0.4676 0.2764 -0.0189 22566TIP3 H124272 8.511 1.100 9.251 1.9854 1.1183 1.7180 22566TIP3 H224273 8.534 1.043 9.113 -2.1911 -0.3996 1.4998 22567TIP3 OH224274 5.928 4.309 11.932 -0.3588 -0.3004 0.5246 22567TIP3 H124275 5.893 4.219 11.932 0.2624 -0.5467 0.4839 22567TIP3 H224276 5.965 4.321 12.019 -0.2493 -0.1587 0.4598 22568TIP3 OH224277 8.431 2.796 12.573 0.2052 0.0958 0.0222 22568TIP3 H124278 8.406 2.727 12.512 1.6669 -0.4133 -0.0467 22568TIP3 H224279 8.449 2.872 12.517 -0.3933 0.2343 0.0101 22569TIP3 OH224280 3.798 0.392 10.259 -0.3514 -0.2368 -0.2604 22569TIP3 H124281 3.821 0.315 10.311 -0.6567 0.6242 1.1912 22569TIP3 H224282 3.855 0.462 10.291 2.5343 -0.5355 -3.9674 22570TIP3 OH224283 8.170 6.190 9.830 -0.4902 0.6169 -0.4271 22570TIP3 H124284 8.156 6.277 9.794 -0.9854 0.3213 -0.9619 22570TIP3 H224285 8.255 6.162 9.795 0.6723 1.6816 1.3706 22571TIP3 OH224286 6.478 9.038 1.044 0.0384 0.7700 0.1242 22571TIP3 H124287 6.531 8.960 1.058 0.8569 0.5095 -3.5389 22571TIP3 H224288 6.516 9.104 1.102 2.0205 -0.4361 0.2705 22572TIP3 OH224289 4.856 4.519 8.340 0.6882 -0.0632 0.1955 22572TIP3 H124290 4.879 4.485 8.254 1.7293 -0.3151 0.5524 22572TIP3 H224291 4.776 4.473 8.364 0.8374 -0.5883 -0.2958 22573TIP3 OH224292 4.525 7.355 9.070 0.1091 0.4725 0.0212 22573TIP3 H124293 4.451 7.355 9.009 -1.0680 0.3546 1.4051 22573TIP3 H224294 4.490 7.317 9.151 2.1303 -1.1623 0.2055 22574TIP3 OH224295 0.087 6.067 3.963 -0.1410 0.1765 -0.0460 22574TIP3 H124296 0.155 6.016 4.009 -0.6334 -0.6598 -0.2260 22574TIP3 H224297 0.053 6.127 4.030 -1.0027 -1.1811 0.7741 22575TIP3 OH224298 1.366 10.578 11.859 0.3425 0.3595 0.0717 22575TIP3 H124299 1.315 10.502 11.829 -0.1669 1.1113 -1.0236 22575TIP3 H224300 1.455 10.560 11.828 0.4815 -0.3190 0.8197 22576TIP3 OH224301 6.116 5.785 2.416 -0.7414 0.6527 -0.9247 22576TIP3 H124302 6.068 5.760 2.495 1.2392 -2.0456 -0.4292 22576TIP3 H224303 6.180 5.850 2.447 -0.1961 -0.1454 -0.3242 22577TIP3 OH224304 5.369 10.660 3.016 0.0228 0.5180 -0.2750 22577TIP3 H124305 5.435 10.690 2.953 0.3882 1.0433 0.3389 22577TIP3 H224306 5.320 10.739 3.039 -0.9006 0.1101 -0.8025 22578TIP3 OH224307 10.365 3.585 4.282 0.5842 -0.2318 0.1026 22578TIP3 H124308 10.366 3.669 4.327 0.0252 -0.5122 0.6733 22578TIP3 H224309 10.315 3.601 4.202 2.7104 0.5899 -1.1296 22579TIP3 OH224310 1.103 8.795 4.875 0.2363 -0.3592 -0.0941 22579TIP3 H124311 1.040 8.836 4.935 0.3446 -0.1921 -0.0936 22579TIP3 H224312 1.158 8.741 4.931 1.1601 0.7964 0.1462 22580TIP3 OH224313 5.390 11.249 4.756 -0.3835 -0.0338 -0.2453 22580TIP3 H124314 5.364 11.339 4.774 0.4377 0.0736 0.4332 22580TIP3 H224315 5.330 11.195 4.808 0.0907 0.1703 0.5079 22581TIP3 OH224316 5.074 9.206 2.053 0.5205 0.2054 -0.0553 22581TIP3 H124317 5.118 9.243 2.129 -1.1925 0.4074 0.8814 22581TIP3 H224318 4.989 9.250 2.050 -0.5793 -1.8122 -0.4006 22582TIP3 OH224319 9.088 1.791 4.041 -0.3318 -0.3576 0.2793 22582TIP3 H124320 9.072 1.877 4.079 -0.9605 -0.3201 -0.0562 22582TIP3 H224321 9.109 1.735 4.116 1.8891 0.4658 0.3362 22583TIP3 OH224322 7.989 2.331 12.816 -0.1005 0.3746 -0.1665 22583TIP3 H124323 7.893 2.340 12.815 -0.0427 2.0432 1.9334 22583TIP3 H224324 8.021 2.412 12.776 0.4894 -0.9835 -2.5994 22584TIP3 OH224325 7.352 2.619 1.413 -0.1536 -0.0973 -0.0398 22584TIP3 H124326 7.392 2.692 1.366 0.8505 0.4768 1.6250 22584TIP3 H224327 7.266 2.608 1.371 -0.4337 2.1838 -0.1944 22585TIP3 OH224328 5.618 9.366 11.068 0.4059 0.1333 -0.5753 22585TIP3 H124329 5.615 9.446 11.121 1.1214 0.1042 -0.4701 22585TIP3 H224330 5.711 9.353 11.052 0.3438 -0.9788 -0.1251 22586TIP3 OH224331 7.878 10.196 0.891 0.0005 0.0521 0.7604 22586TIP3 H124332 7.811 10.177 0.957 -1.1371 0.8463 -0.1120 22586TIP3 H224333 7.891 10.113 0.846 -0.6945 -0.0262 0.6917 22587TIP3 OH224334 0.724 4.255 12.557 -0.4317 -0.0273 -0.0002 22587TIP3 H124335 0.767 4.178 12.594 -0.6824 -0.4056 -0.4963 22587TIP3 H224336 0.756 4.328 12.610 -0.4994 -0.5189 0.7286 22588TIP3 OH224337 9.982 4.205 3.675 0.2948 -0.3753 -0.4086 22588TIP3 H124338 9.939 4.288 3.656 -0.4366 -0.3190 1.3205 22588TIP3 H224339 9.972 4.154 3.595 -0.7870 0.5702 -0.8982 22589TIP3 OH224340 1.085 5.925 3.290 0.3257 -0.0057 0.3887 22589TIP3 H124341 1.165 5.933 3.342 1.0724 0.8945 -0.8368 22589TIP3 H224342 1.067 6.014 3.260 1.9000 -0.8474 -3.6765 22590TIP3 OH224343 10.681 0.865 10.223 0.3857 -0.9239 0.1317 22590TIP3 H124344 10.705 0.848 10.131 -0.7431 0.5339 -0.4712 22590TIP3 H224345 10.762 0.849 10.271 1.3995 -0.3562 -1.2990 22591TIP3 OH224346 6.935 10.864 2.931 -0.4560 -0.2983 0.5422 22591TIP3 H124347 6.912 10.826 3.015 -1.0273 -0.0918 0.4799 22591TIP3 H224348 7.030 10.873 2.934 -0.6680 2.2043 2.2339 22592TIP3 OH224349 0.336 6.796 12.311 -0.2595 0.0036 0.3267 22592TIP3 H124350 0.277 6.724 12.287 -1.7556 1.7669 -1.6306 22592TIP3 H224351 0.422 6.755 12.318 -0.9550 -1.8793 -1.3276 22593TIP3 OH224352 9.123 10.565 1.217 0.2752 0.0626 0.0360 22593TIP3 H124353 9.039 10.533 1.182 0.5155 -0.6563 0.0992 22593TIP3 H224354 9.100 10.606 1.301 -0.1782 0.9835 -0.5202 22594TIP3 OH224355 9.396 0.219 3.507 -0.2428 0.0853 0.0366 22594TIP3 H124356 9.378 0.139 3.556 -0.7469 -0.1435 -0.5159 22594TIP3 H224357 9.371 0.290 3.566 1.1666 -0.1180 0.9240 22595TIP3 OH224358 8.277 5.843 11.227 -0.1312 0.2611 -0.3332 22595TIP3 H124359 8.223 5.764 11.233 0.7870 -0.4674 -1.4096 22595TIP3 H224360 8.365 5.811 11.207 1.1843 1.2942 3.0578 22596TIP3 OH224361 8.201 1.575 9.463 0.1486 0.0661 0.2334 22596TIP3 H124362 8.288 1.615 9.454 0.1448 0.0494 0.1235 22596TIP3 H224363 8.192 1.519 9.386 0.9014 -1.6054 1.3046 22597TIP3 OH224364 7.408 5.642 3.818 0.7561 -0.2483 0.7156 22597TIP3 H124365 7.332 5.661 3.762 0.0241 -0.7328 1.5155 22597TIP3 H224366 7.484 5.664 3.764 0.1176 -1.9607 -0.9681 22598TIP3 OH224367 8.674 9.065 4.053 0.5083 -0.3335 -0.4627 22598TIP3 H124368 8.725 9.056 3.972 1.9551 -0.1273 0.3851 22598TIP3 H224369 8.732 9.114 4.112 0.7955 -3.1379 1.7726 22599TIP3 OH224370 5.143 2.653 0.652 0.4865 -0.2541 -0.0829 22599TIP3 H124371 5.197 2.671 0.729 -1.1015 -1.4836 1.4232 22599TIP3 H224372 5.119 2.739 0.618 -1.4689 0.5311 2.8666 22600TIP3 OH224373 2.776 0.914 8.334 0.1328 -0.9526 0.2212 22600TIP3 H124374 2.683 0.935 8.343 0.4473 0.9654 -0.4725 22600TIP3 H224375 2.820 1.000 8.332 2.2201 -1.7876 3.2481 22601TIP3 OH224376 6.387 3.570 3.651 -0.1865 0.0993 -0.3292 22601TIP3 H124377 6.337 3.570 3.732 -1.1114 -0.2175 -0.8863 22601TIP3 H224378 6.463 3.626 3.669 0.6075 -1.4187 1.3262 22602TIP3 OH224379 2.707 2.199 9.417 0.2231 0.2560 0.0350 22602TIP3 H124380 2.650 2.274 9.398 -0.5180 -0.8852 -2.7799 22602TIP3 H224381 2.647 2.124 9.417 1.3541 -0.6702 -0.2832 22603TIP3 OH224382 8.481 2.273 1.763 -0.7268 0.2709 -0.0148 22603TIP3 H124383 8.533 2.201 1.800 0.6878 1.8365 1.2358 22603TIP3 H224384 8.416 2.292 1.830 -1.5244 -0.2524 -0.6300 22604TIP3 OH224385 10.258 1.676 1.506 -0.1985 -0.0375 -0.3005 22604TIP3 H124386 10.221 1.603 1.556 -0.9614 -0.6160 -1.6706 22604TIP3 H224387 10.252 1.751 1.566 -0.0149 -0.9287 0.8845 22605TIP3 OH224388 9.579 3.452 1.890 -0.7397 -0.3444 -0.6414 22605TIP3 H124389 9.656 3.452 1.832 1.1939 -0.0659 1.7800 22605TIP3 H224390 9.580 3.367 1.933 -0.9013 0.2127 0.5075 22606TIP3 OH224391 2.957 0.680 4.126 -0.7026 0.3503 -0.1304 22606TIP3 H124392 3.034 0.730 4.152 -1.3283 2.1639 -1.6203 22606TIP3 H224393 2.992 0.596 4.097 0.5622 0.6302 0.5194 22607TIP3 OH224394 10.630 5.997 2.885 -0.2041 0.0598 -0.1832 22607TIP3 H124395 10.710 5.953 2.857 -0.1859 -0.2066 0.2818 22607TIP3 H224396 10.613 6.061 2.816 0.3057 -0.0096 -0.3810 22608TIP3 OH224397 0.143 6.928 1.495 -0.6203 0.4276 -0.1841 22608TIP3 H124398 0.148 6.943 1.400 1.2897 1.3514 0.0223 22608TIP3 H224399 0.188 6.844 1.508 -2.2348 -0.4835 -0.2205 22609TIP3 OH224400 10.021 10.694 11.425 0.0524 -0.4659 -0.3727 22609TIP3 H124401 10.080 10.634 11.379 0.9395 0.3114 -0.2746 22609TIP3 H224402 10.051 10.781 11.400 -0.2264 -0.0426 0.7318 22610TIP3 OH224403 0.962 5.378 12.653 -0.0748 0.3966 -0.3727 22610TIP3 H124404 1.019 5.303 12.641 -0.0168 0.4421 -0.3810 22610TIP3 H224405 0.984 5.437 12.580 0.4506 0.7852 0.0913 22611TIP3 OH224406 4.819 11.883 8.743 -0.1566 0.1498 1.1155 22611TIP3 H124407 4.887 11.815 8.743 -0.3026 0.0023 1.4047 22611TIP3 H224408 4.762 11.860 8.670 -0.9058 -0.7399 1.9728 22612TIP3 OH224409 6.943 8.923 11.414 -0.7269 0.0210 0.7870 22612TIP3 H124410 7.026 8.877 11.400 -0.5581 0.0738 1.5979 22612TIP3 H224411 6.879 8.853 11.425 -0.5894 -0.0214 1.3255 22613TIP3 OH224412 6.274 1.384 7.827 -0.0503 -0.4763 0.4167 22613TIP3 H124413 6.266 1.354 7.737 -0.2496 0.0714 0.2503 22613TIP3 H224414 6.186 1.377 7.862 -0.4068 1.2806 -0.0617 22614TIP3 OH224415 0.164 11.678 12.632 0.3916 -0.0955 -0.2359 22614TIP3 H124416 0.130 11.632 12.555 -0.4372 -0.6517 0.4426 22614TIP3 H224417 0.115 11.760 12.634 -0.2116 -0.4535 0.1648 22615TIP3 OH224418 0.296 9.838 3.277 -0.1798 0.8210 -0.7411 22615TIP3 H124419 0.321 9.840 3.369 0.6454 -0.0454 -0.9312 22615TIP3 H224420 0.201 9.840 3.277 -0.2892 -1.4172 0.2375 22616TIP3 OH224421 3.751 3.338 7.634 0.5086 -0.4262 -0.1470 22616TIP3 H124422 3.825 3.340 7.573 -0.1711 -0.0519 -0.9786 22616TIP3 H224423 3.742 3.429 7.664 -0.3692 -0.2209 -0.9942 22617TIP3 OH224424 9.445 2.217 3.402 -0.2133 -0.0823 0.4408 22617TIP3 H124425 9.435 2.123 3.417 -1.5084 -0.0070 0.1738 22617TIP3 H224426 9.381 2.237 3.333 1.7316 0.5752 -1.2506 22618TIP3 OH224427 7.215 4.516 1.122 0.2021 -0.8595 0.5141 22618TIP3 H124428 7.133 4.470 1.109 -0.7025 0.1928 2.1392 22618TIP3 H224429 7.190 4.607 1.137 1.8097 -0.1340 -0.7964 22619TIP3 OH224430 2.944 2.055 2.497 -0.2064 -0.6289 -0.2268 22619TIP3 H124431 3.020 2.000 2.518 -0.1034 -1.3329 -2.1929 22619TIP3 H224432 2.883 1.995 2.452 -1.8788 -0.0373 1.1263 22620TIP3 OH224433 6.649 2.683 8.895 0.3071 0.0429 -0.2625 22620TIP3 H124434 6.560 2.658 8.920 0.6440 -0.5561 0.3695 22620TIP3 H224435 6.687 2.723 8.973 -0.0087 2.0456 -1.0724 22621TIP3 OH224436 3.356 7.590 3.178 0.2217 -1.0379 -0.3151 22621TIP3 H124437 3.265 7.585 3.149 0.8099 -0.5008 -2.4348 22621TIP3 H224438 3.401 7.639 3.108 2.2407 -1.7395 0.4130 22622TIP3 OH224439 10.108 10.295 11.748 -0.3500 0.2991 -0.4478 22622TIP3 H124440 10.115 10.332 11.836 -0.2173 0.2209 -0.4257 22622TIP3 H224441 10.194 10.307 11.709 -0.5321 0.7185 -0.7222 22623TIP3 OH224442 3.977 5.376 4.752 -0.0607 0.3703 0.0557 22623TIP3 H124443 4.047 5.317 4.726 -0.6946 -0.5337 0.3512 22623TIP3 H224444 4.020 5.460 4.766 0.9448 -0.1508 0.1361 22624TIP3 OH224445 3.960 2.505 4.274 0.3738 -0.0949 -0.2830 22624TIP3 H124446 4.007 2.458 4.343 0.1299 -2.5424 -1.6599 22624TIP3 H224447 3.894 2.556 4.320 -1.2557 -3.3550 1.2602 22625TIP3 OH224448 11.317 4.124 1.904 -0.4132 -0.1138 -0.0127 22625TIP3 H124449 11.246 4.077 1.947 0.7799 -0.5723 1.5672 22625TIP3 H224450 11.395 4.073 1.925 0.2196 -0.5800 -3.1363 22626TIP3 OH224451 10.131 1.695 0.875 0.4968 -0.1408 0.0036 22626TIP3 H124452 10.189 1.654 0.811 1.2605 -0.0205 0.6054 22626TIP3 H224453 10.178 1.686 0.959 0.0325 0.7098 0.3633 22627TIP3 OH224454 5.765 11.159 3.371 0.0586 -0.1241 -0.2595 22627TIP3 H124455 5.699 11.152 3.302 1.6527 -3.3685 -1.6743 22627TIP3 H224456 5.770 11.071 3.409 0.8657 0.9996 2.5161 22628TIP3 OH224457 3.988 4.772 1.041 -0.3844 -0.0943 -0.1399 22628TIP3 H124458 3.956 4.763 0.952 -0.8659 -0.9486 0.1122 22628TIP3 H224459 4.074 4.814 1.031 0.2155 -1.4759 -1.1116 22629TIP3 OH224460 9.679 9.852 0.522 0.1486 0.0677 -0.2508 22629TIP3 H124461 9.740 9.779 0.535 -2.0153 -2.0579 -1.3721 22629TIP3 H224462 9.707 9.890 0.438 1.1071 0.4002 0.1972 22630TIP3 OH224463 5.222 7.609 2.612 -0.1759 0.9519 -0.0838 22630TIP3 H124464 5.205 7.605 2.518 -1.9552 1.2451 0.1935 22630TIP3 H224465 5.161 7.675 2.645 -0.1916 0.2497 1.3836 22631TIP3 OH224466 2.086 9.610 0.102 0.2719 0.2034 -0.4262 22631TIP3 H124467 2.141 9.663 0.044 -0.0037 0.4614 -0.4534 22631TIP3 H224468 2.147 9.550 0.145 0.2170 -1.9869 -3.0774 22632TIP3 OH224469 1.252 6.788 4.061 -0.3475 0.2769 0.0852 22632TIP3 H124470 1.274 6.738 4.139 1.5370 1.6982 0.5441 22632TIP3 H224471 1.249 6.879 4.091 1.4589 0.9744 -1.6433 22633TIP3 OH224472 10.598 2.325 10.940 0.0919 -0.3530 -0.0125 22633TIP3 H124473 10.515 2.277 10.940 0.6268 -1.7190 -4.4295 22633TIP3 H224474 10.578 2.406 10.894 0.6457 0.8128 1.6961 22634TIP3 OH224475 9.642 1.335 3.172 -0.1043 -0.2183 -0.1250 22634TIP3 H124476 9.705 1.404 3.154 2.4176 -1.8459 1.8048 22634TIP3 H224477 9.595 1.323 3.089 2.0552 1.1270 -1.6459 22635TIP3 OH224478 3.768 0.995 12.264 0.2898 0.2783 -0.5067 22635TIP3 H124479 3.842 0.941 12.236 0.7743 -0.0674 1.2988 22635TIP3 H224480 3.793 1.028 12.350 -0.0486 3.3046 -1.4217 22636TIP3 OH224481 9.457 5.377 0.189 0.0066 -0.4655 0.2710 22636TIP3 H124482 9.496 5.458 0.222 1.3474 -0.4845 -1.1953 22636TIP3 H224483 9.514 5.308 0.222 -1.0685 -0.8522 1.4146 22637TIP3 OH224484 5.037 7.601 8.160 -0.7689 0.1792 -0.3151 22637TIP3 H124485 5.083 7.569 8.237 -0.0369 2.4675 0.2648 22637TIP3 H224486 4.944 7.588 8.180 -0.5569 0.0604 0.6235 22638TIP3 OH224487 7.348 1.907 9.946 -0.5858 -0.5126 -0.3073 22638TIP3 H124488 7.277 1.932 10.005 -0.1161 2.5840 -0.8932 22638TIP3 H224489 7.308 1.904 9.859 -0.4747 -1.0981 -0.3401 22639TIP3 OH224490 9.167 9.517 9.767 -0.5378 -0.4217 0.4166 22639TIP3 H124491 9.155 9.473 9.851 1.8565 1.6204 1.9799 22639TIP3 H224492 9.078 9.535 9.736 -1.4783 -1.3753 2.3918 22640TIP3 OH224493 3.885 2.551 0.660 -0.3212 -0.4427 0.9256 22640TIP3 H124494 3.825 2.545 0.586 0.3754 1.3110 0.1634 22640TIP3 H224495 3.930 2.466 0.661 0.6767 -0.0348 -1.6027 22641TIP3 OH224496 6.192 1.883 0.433 0.2392 -0.1122 0.0715 22641TIP3 H124497 6.098 1.881 0.454 0.4099 0.1175 0.8995 22641TIP3 H224498 6.196 1.859 0.341 -0.7287 0.9626 -0.2788 22642TIP3 OH224499 10.002 1.100 4.678 -0.3571 -0.5112 -0.4290 22642TIP3 H124500 10.084 1.053 4.691 -0.8447 -1.5313 -0.9346 22642TIP3 H224501 9.995 1.157 4.755 0.8728 -0.3116 -0.4421 22643TIP3 OH224502 5.160 4.589 4.808 0.0414 0.5197 -0.4418 22643TIP3 H124503 5.141 4.681 4.789 0.2366 0.7943 0.6010 22643TIP3 H224504 5.087 4.560 4.863 -0.2480 -0.0852 -1.1293 22644TIP3 OH224505 1.083 0.029 3.899 -0.1250 -0.9312 -0.2252 22644TIP3 H124506 1.069 0.051 3.991 -1.6220 -0.8597 -0.4362 22644TIP3 H224507 1.049 0.104 3.850 2.6081 -0.0045 -0.8570 22645TIP3 OH224508 8.747 8.660 0.526 0.3680 0.5292 0.7377 22645TIP3 H124509 8.818 8.711 0.564 0.3377 1.2072 -0.0645 22645TIP3 H224510 8.689 8.640 0.600 0.5334 1.4228 1.1184 22646TIP3 OH224511 8.554 5.359 1.201 -0.1532 0.4098 -0.4502 22646TIP3 H124512 8.605 5.385 1.124 -1.8291 -0.4727 -1.9529 22646TIP3 H224513 8.489 5.429 1.210 -0.8881 -0.2074 -0.7954 22647TIP3 OH224514 10.936 9.725 4.294 0.1963 -0.6562 0.1203 22647TIP3 H124515 10.992 9.655 4.263 -1.7267 -1.6896 -1.1989 22647TIP3 H224516 10.982 9.805 4.269 1.6062 -1.4365 0.1219 22648TIP3 OH224517 6.148 2.080 11.884 -0.8627 0.8780 -0.2964 22648TIP3 H124518 6.162 2.074 11.790 -0.7996 -0.6332 -0.2295 22648TIP3 H224519 6.065 2.035 11.899 -0.2458 -0.0542 0.4861 22649TIP3 OH224520 2.829 5.517 3.692 0.1471 -0.5003 0.7081 22649TIP3 H124521 2.875 5.545 3.772 0.2185 0.6056 0.2905 22649TIP3 H224522 2.745 5.563 3.695 1.0290 1.3564 -0.9404 22650TIP3 OH224523 1.481 5.983 12.457 0.4734 -0.5947 0.1058 22650TIP3 H124524 1.481 5.911 12.395 -0.5419 0.5338 -1.2581 22650TIP3 H224525 1.496 6.061 12.404 -1.9680 0.5825 0.9841 22651TIP3 OH224526 9.096 4.742 2.468 0.2400 -0.3497 -0.2990 22651TIP3 H124527 9.020 4.796 2.452 1.3582 1.6272 0.6683 22651TIP3 H224528 9.061 4.661 2.506 -1.5594 -0.9455 -2.9766 22652TIP3 OH224529 8.890 9.275 2.339 0.2043 0.2649 0.2644 22652TIP3 H124530 8.911 9.238 2.253 -0.2903 -3.2235 1.4845 22652TIP3 H224531 8.798 9.299 2.334 -0.2454 -1.3596 0.1996 22653TIP3 OH224532 7.174 11.361 1.456 -0.5535 0.3221 -0.4048 22653TIP3 H124533 7.267 11.381 1.444 -0.6795 1.3669 0.1517 22653TIP3 H224534 7.156 11.290 1.395 1.1640 -1.5922 1.1501 22654TIP3 OH224535 8.995 7.278 4.824 0.2105 0.0162 0.2475 22654TIP3 H124536 8.951 7.200 4.788 -0.6843 0.7003 -0.1783 22654TIP3 H224537 9.089 7.259 4.813 -0.0088 -0.3904 -1.1936 22655TIP3 OH224538 4.313 10.745 10.311 -0.3270 -0.4355 -0.3344 22655TIP3 H124539 4.330 10.832 10.348 0.4101 -0.1525 -1.2924 22655TIP3 H224540 4.243 10.759 10.249 -0.5507 -0.6262 -0.1248 22656TIP3 OH224541 11.021 7.449 4.269 0.5210 -0.2378 0.1069 22656TIP3 H124542 11.056 7.526 4.225 -0.2162 0.6138 0.9811 22656TIP3 H224543 11.062 7.450 4.355 0.9717 -1.1736 -0.0829 22657TIP3 OH224544 5.553 3.671 1.943 0.3619 -0.4738 -0.1323 22657TIP3 H124545 5.560 3.719 1.861 -0.5908 -1.1641 -0.6277 22657TIP3 H224546 5.535 3.739 2.009 -0.2073 -0.0645 -0.7009 22658TIP3 OH224547 3.962 5.616 11.241 -0.3512 -0.1980 -0.0011 22658TIP3 H124548 3.891 5.556 11.217 -1.1710 0.3772 0.9084 22658TIP3 H224549 3.955 5.625 11.336 1.3629 -0.6251 0.1981 22659TIP3 OH224550 9.312 0.384 10.377 0.3178 0.1798 -0.3479 22659TIP3 H124551 9.306 0.292 10.400 -1.6466 1.1319 3.7910 22659TIP3 H224552 9.392 0.390 10.324 1.8128 -3.5420 1.1378 22660TIP3 OH224553 4.044 11.140 11.627 0.4235 -0.0292 0.0479 22660TIP3 H124554 4.006 11.129 11.714 0.8695 2.1439 0.5806 22660TIP3 H224555 3.971 11.123 11.567 -0.1587 -0.5186 0.8744 22661TIP3 OH224556 1.888 8.854 0.194 -0.2079 0.1676 -0.2059 22661TIP3 H124557 1.858 8.912 0.124 1.8760 0.2025 -1.1559 22661TIP3 H224558 1.869 8.901 0.274 -0.3120 1.2915 -0.8751 22662TIP3 OH224559 7.786 11.148 12.133 1.1410 -0.3776 -0.3671 22662TIP3 H124560 7.838 11.198 12.196 0.9828 -0.7867 0.0978 22662TIP3 H224561 7.781 11.204 12.056 -0.5176 1.1090 0.7402 22663TIP3 OH224562 4.192 8.371 2.012 -0.1670 0.3938 -0.3524 22663TIP3 H124563 4.276 8.335 2.042 -0.4552 0.0687 0.0826 22663TIP3 H224564 4.127 8.324 2.064 -0.5830 1.1621 -0.1639 22664TIP3 OH224565 9.185 11.171 9.848 -0.5095 -0.3056 -0.7854 22664TIP3 H124566 9.092 11.193 9.854 -0.6536 -0.4846 -2.0918 22664TIP3 H224567 9.216 11.222 9.772 1.0326 1.6496 1.0430 22665TIP3 OH224568 1.828 0.195 8.136 -0.3010 -0.4850 -0.1421 22665TIP3 H124569 1.807 0.247 8.059 -1.3482 0.5232 0.7771 22665TIP3 H224570 1.884 0.251 8.189 -3.2797 0.8072 1.9550 22666TIP3 OH224571 8.211 1.659 0.149 1.0626 0.4865 0.3940 22666TIP3 H124572 8.262 1.589 0.190 0.7873 -1.0884 -1.7346 22666TIP3 H224573 8.272 1.701 0.089 0.2669 -0.5849 -1.2426 22667TIP3 OH224574 10.777 8.677 12.634 0.5452 0.2147 0.6572 22667TIP3 H124575 10.791 8.749 12.573 1.4205 1.3129 2.0826 22667TIP3 H224576 10.789 8.598 12.581 2.3512 1.1113 -0.3830 22668TIP3 OH224577 1.710 5.090 8.790 -0.4752 0.2570 -0.5921 22668TIP3 H124578 1.758 5.085 8.708 0.5266 0.3699 -0.0280 22668TIP3 H224579 1.711 5.183 8.813 1.1930 -0.0118 0.6371 22669TIP3 OH224580 10.046 1.032 0.120 -0.4757 0.8326 0.0871 22669TIP3 H124581 10.031 1.011 0.028 -1.1085 2.3416 -0.1812 22669TIP3 H224582 10.120 0.977 0.145 -1.3461 -0.8551 -0.8301 22670TIP3 OH224583 10.583 1.048 9.912 0.2448 -0.0373 -0.3894 22670TIP3 H124584 10.592 0.953 9.912 2.1362 0.1096 -0.5727 22670TIP3 H224585 10.673 1.081 9.908 -0.4269 1.7565 -3.1407 22671TIP3 OH224586 8.698 6.992 3.328 -0.2350 -0.2192 0.4465 22671TIP3 H124587 8.692 7.064 3.265 -0.1691 -1.3662 -0.9292 22671TIP3 H224588 8.711 7.035 3.412 0.4196 1.3526 -0.4086 22672TIP3 OH224589 0.704 10.469 8.592 0.4980 0.0566 0.4944 22672TIP3 H124590 0.675 10.415 8.519 -0.2189 -1.0824 1.5757 22672TIP3 H224591 0.750 10.543 8.551 1.1595 -1.1458 -1.0477 22673TIP3 OH224592 6.939 2.391 2.936 -0.4264 0.1750 0.7344 22673TIP3 H124593 6.858 2.429 2.904 -0.2577 -0.3398 -0.3659 22673TIP3 H224594 6.940 2.302 2.899 0.7853 0.2901 0.4493 22674TIP3 OH224595 3.937 2.189 4.730 0.7004 -0.0317 0.1691 22674TIP3 H124596 3.912 2.109 4.684 -2.1351 1.6112 -1.3869 22674TIP3 H224597 4.014 2.164 4.781 1.0483 -3.2374 -1.6801 22675TIP3 OH224598 4.547 4.833 1.588 0.3529 0.2208 -0.1331 22675TIP3 H124599 4.531 4.928 1.585 0.9070 0.3257 0.2444 22675TIP3 H224600 4.518 4.802 1.502 -2.4854 0.3020 0.6886 22676TIP3 OH224601 9.442 0.169 4.058 -0.7586 0.0285 -0.4258 22676TIP3 H124602 9.385 0.193 3.985 -0.3655 -1.0095 -1.0969 22676TIP3 H224603 9.497 0.246 4.072 0.2934 -0.3026 -2.3422 22677TIP3 OH224604 3.754 4.071 10.420 0.0168 -0.1147 -0.3990 22677TIP3 H124605 3.739 3.977 10.410 -1.5348 0.2625 -2.0833 22677TIP3 H224606 3.806 4.079 10.500 0.9746 -2.4620 -0.7203 22678TIP3 OH224607 2.193 7.387 3.589 -0.1529 -0.0136 0.3465 22678TIP3 H124608 2.169 7.438 3.511 3.6042 1.0702 -0.3021 22678TIP3 H224609 2.224 7.452 3.651 1.4083 -1.2196 0.8808 22679TIP3 OH224610 5.632 2.688 10.162 -0.0657 0.3892 0.1459 22679TIP3 H124611 5.569 2.742 10.115 -0.7979 -0.8478 -0.3320 22679TIP3 H224612 5.585 2.658 10.240 -0.0423 -0.4072 -0.1303 22680TIP3 OH224613 1.132 0.223 12.535 0.3449 0.3489 -0.1367 22680TIP3 H124614 1.212 0.236 12.484 0.0249 -0.9128 -0.9855 22680TIP3 H224615 1.061 0.240 12.474 -0.0448 -1.5152 -0.2572 22681TIP3 OH224616 5.568 1.797 9.466 0.9260 -0.0163 -0.1659 22681TIP3 H124617 5.568 1.813 9.372 -0.9033 0.3597 -0.1499 22681TIP3 H224618 5.531 1.709 9.476 -1.6857 1.0115 0.2374 22682TIP3 OH224619 7.067 3.536 2.364 0.4267 -0.6451 0.4243 22682TIP3 H124620 7.104 3.455 2.329 -1.4471 -1.5659 0.4102 22682TIP3 H224621 7.055 3.593 2.288 -0.2377 -1.2186 0.0827 22683TIP3 OH224622 10.518 3.045 2.647 0.1294 0.1237 -0.6695 22683TIP3 H124623 10.477 3.086 2.571 2.3108 3.5652 -0.2072 22683TIP3 H224624 10.456 3.058 2.719 -1.1037 -1.4724 -1.3724 22684TIP3 OH224625 11.707 0.449 10.390 0.8697 0.0119 0.0060 22684TIP3 H124626 11.656 0.528 10.406 0.1828 -0.1535 -1.1758 22684TIP3 H224627 11.641 0.383 10.365 1.5789 -0.4472 -0.6952 22685TIP3 OH224628 3.601 0.547 9.289 -0.2750 0.2807 0.0949 22685TIP3 H124629 3.530 0.611 9.293 -1.6702 -1.2392 1.9210 22685TIP3 H224630 3.561 0.470 9.246 0.4228 -0.3915 0.6215 22686TIP3 OH224631 11.626 0.326 11.782 -0.0613 0.1246 0.5334 22686TIP3 H124632 11.645 0.233 11.772 -2.4053 -0.2371 -1.5083 22686TIP3 H224633 11.664 0.366 11.704 -1.2798 0.4508 0.0919 22687TIP3 OH224634 4.404 6.599 8.390 -0.4710 -0.0473 -0.6774 22687TIP3 H124635 4.311 6.610 8.367 -0.6689 -2.3740 -1.3117 22687TIP3 H224636 4.407 6.612 8.484 -1.3363 0.6469 -0.7320 22688TIP3 OH224637 9.924 4.279 8.786 0.3624 -0.8599 -0.3764 22688TIP3 H124638 9.969 4.340 8.728 0.5021 -0.1811 0.4425 22688TIP3 H224639 9.840 4.263 8.743 0.0013 0.5203 -0.2078 22689TIP3 OH224640 9.571 1.009 0.915 0.1984 0.0374 0.2293 22689TIP3 H124641 9.584 0.927 0.962 0.2472 -0.6504 -0.9622 22689TIP3 H224642 9.626 1.072 0.962 0.0774 -0.5699 1.2150 22690TIP3 OH224643 10.607 1.514 2.294 -0.1235 -0.3668 0.1082 22690TIP3 H124644 10.702 1.525 2.302 -0.1596 0.0568 -0.0201 22690TIP3 H224645 10.589 1.529 2.201 -0.7245 2.9696 0.6595 22691TIP3 OH224646 0.899 11.788 0.336 0.3666 -0.1195 -0.2567 22691TIP3 H124647 0.935 11.855 0.278 -0.9167 1.3000 0.5063 22691TIP3 H224648 0.921 11.819 0.424 0.6428 -1.2636 0.0973 22692TIP3 OH224649 6.762 9.287 0.070 0.6359 -0.6317 0.4715 22692TIP3 H124650 6.782 9.368 0.117 0.9240 -0.4124 -0.0182 22692TIP3 H224651 6.804 9.298 -0.015 0.1509 -1.0356 0.1712 22693TIP3 OH224652 11.507 9.261 3.296 -0.1291 0.4480 0.6544 22693TIP3 H124653 11.543 9.344 3.265 -0.4147 0.5405 0.5652 22693TIP3 H224654 11.565 9.236 3.369 0.7988 0.0133 -0.2139 22694TIP3 OH224655 0.755 9.013 2.784 0.3493 -0.9381 0.1062 22694TIP3 H124656 0.790 8.994 2.871 -1.8159 -1.4242 0.9269 22694TIP3 H224657 0.686 9.077 2.798 0.3328 -0.5929 -1.3389 22695TIP3 OH224658 10.738 0.253 3.473 0.2417 -0.9331 0.1081 22695TIP3 H124659 10.792 0.220 3.545 0.7859 -0.9998 -0.3195 22695TIP3 H224660 10.733 0.348 3.488 2.6651 -0.5032 -1.2273 22696TIP3 OH224661 4.737 7.964 0.399 0.0711 0.0448 0.4114 22696TIP3 H124662 4.768 7.874 0.402 -1.1447 -0.3718 1.0387 22696TIP3 H224663 4.788 8.004 0.328 1.7351 -0.6799 1.1259 22697TIP3 OH224664 6.305 0.151 11.863 0.2827 0.5588 0.3038 22697TIP3 H124665 6.303 0.147 11.768 -1.8192 1.2357 0.2733 22697TIP3 H224666 6.217 0.126 11.890 1.0156 -0.2316 2.1215 22698TIP3 OH224667 6.618 10.921 3.750 0.0134 -0.6296 -0.1600 22698TIP3 H124668 6.640 10.982 3.820 0.0929 -0.4304 -0.3551 22698TIP3 H224669 6.523 10.926 3.742 0.0293 -0.4407 -0.2529 22699TIP3 OH224670 2.498 8.877 9.662 0.1223 0.2171 0.3987 22699TIP3 H124671 2.446 8.894 9.584 0.2726 0.5481 0.3671 22699TIP3 H224672 2.454 8.804 9.705 0.6875 -0.7411 -0.5946 22700TIP3 OH224673 5.572 8.722 12.712 -0.4517 -0.1719 0.7124 22700TIP3 H124674 5.538 8.667 12.641 1.1883 -0.3080 -0.0040 22700TIP3 H224675 5.665 8.731 12.693 0.0887 -0.4220 2.9860 22701TIP3 OH224676 7.944 2.272 12.430 -0.1015 0.1534 -0.2919 22701TIP3 H124677 7.902 2.187 12.415 0.9419 -0.2816 -0.8491 22701TIP3 H224678 7.895 2.310 12.504 -0.8169 -0.7600 -0.2723 22702TIP3 OH224679 0.042 7.808 3.859 0.1172 -0.2014 -0.4471 22702TIP3 H124680 -0.040 7.857 3.867 0.0836 -0.3010 -0.1760 22702TIP3 H224681 0.102 7.869 3.816 -0.4050 -0.4860 -1.6244 22703TIP3 OH224682 1.025 9.597 0.450 0.6674 -0.8095 -0.2054 22703TIP3 H124683 1.023 9.620 0.357 0.0020 1.6196 0.3372 22703TIP3 H224684 0.993 9.676 0.495 0.7358 -1.9996 2.0737 22704TIP3 OH224685 7.393 6.177 8.123 -0.0202 -0.0102 -0.1346 22704TIP3 H124686 7.434 6.182 8.037 -1.0352 -0.3705 -0.6640 22704TIP3 H224687 7.352 6.263 8.135 -0.5450 -0.2212 -0.3719 22705TIP3 OH224688 11.170 2.145 3.159 -0.4360 -0.0372 0.6392 22705TIP3 H124689 11.227 2.098 3.099 -0.7566 0.0077 0.2931 22705TIP3 H224690 11.229 2.199 3.211 -0.1639 0.0139 0.2849 22706TIP3 OH224691 9.035 2.861 1.871 -0.1630 0.4765 0.8921 22706TIP3 H124692 9.073 2.849 1.784 0.1343 -1.0834 1.2147 22706TIP3 H224693 8.941 2.864 1.856 -0.0607 1.5743 0.3891 22707TIP3 OH224694 5.466 5.865 3.472 0.2045 0.3206 -0.0085 22707TIP3 H124695 5.533 5.921 3.433 -1.0549 1.8147 -0.1319 22707TIP3 H224696 5.418 5.923 3.531 -0.6463 -0.8334 0.4691 22708TIP3 OH224697 0.204 2.399 2.260 -0.2749 0.2305 -0.0480 22708TIP3 H124698 0.150 2.425 2.335 -0.7179 0.6588 -0.5058 22708TIP3 H224699 0.150 2.420 2.183 0.5413 0.6676 -0.5172 22709TIP3 OH224700 3.768 7.743 8.457 0.1223 0.2186 0.1234 22709TIP3 H124701 3.744 7.835 8.447 -1.1136 -0.1187 -0.2188 22709TIP3 H224702 3.741 7.721 8.546 -1.6169 -0.3539 -0.5032 22710TIP3 OH224703 0.383 8.014 2.022 -0.3025 0.1944 0.1664 22710TIP3 H124704 0.374 8.008 1.927 -0.1781 1.8225 0.0255 22710TIP3 H224705 0.478 8.019 2.036 -0.3474 0.8368 0.2911 22711TIP3 OH224706 10.195 0.769 12.752 -0.0341 -0.9131 -0.5593 22711TIP3 H124707 10.161 0.689 12.711 0.7202 -1.4928 -0.0657 22711TIP3 H224708 10.285 0.777 12.720 -0.1048 -0.2396 -0.6188 22712TIP3 OH224709 7.586 2.435 11.045 0.0954 -0.5681 -0.1811 22712TIP3 H124710 7.577 2.512 10.989 0.2813 0.0263 0.5925 22712TIP3 H224711 7.658 2.457 11.105 -0.9103 -0.6761 1.1146 22713TIP3 OH224712 9.284 9.507 0.230 0.4326 -0.6606 0.1104 22713TIP3 H124713 9.328 9.422 0.242 0.3599 -0.6572 0.4114 22713TIP3 H224714 9.352 9.565 0.197 0.6358 -0.6788 0.4909 22714TIP3 OH224715 11.711 9.844 0.132 -0.3617 -0.1533 0.4290 22714TIP3 H124716 11.692 9.802 0.215 -0.2129 -3.5457 -1.0834 22714TIP3 H224717 11.796 9.887 0.145 0.3706 -1.8753 1.6315 22715TIP3 OH224718 6.267 10.657 11.946 0.5030 -0.2457 -0.5503 22715TIP3 H124719 6.275 10.719 11.873 1.9403 1.3461 0.8432 22715TIP3 H224720 6.175 10.630 11.946 -0.1968 1.9379 -1.2354 22716TIP3 OH224721 2.247 6.484 10.264 -0.1260 -0.2986 0.0617 22716TIP3 H124722 2.321 6.429 10.236 -0.2505 -0.1654 -0.5263 22716TIP3 H224723 2.278 6.526 10.344 -0.0347 -1.2502 0.5413 22717TIP3 OH224724 6.732 3.109 11.650 -0.3362 -0.1214 -0.3212 22717TIP3 H124725 6.821 3.086 11.676 -0.6525 0.7091 1.6099 22717TIP3 H224726 6.737 3.122 11.555 1.6544 0.2133 -0.1986 22718TIP3 OH224727 9.936 11.829 9.378 0.4322 -0.0965 0.5354 22718TIP3 H124728 9.877 11.815 9.304 -0.4767 -0.8649 1.3697 22718TIP3 H224729 9.981 11.745 9.389 1.2319 0.2935 0.3001 22719TIP3 OH224730 6.911 9.335 3.256 0.1899 -0.1367 0.7725 22719TIP3 H124731 6.816 9.343 3.263 0.1220 -0.8407 0.7389 22719TIP3 H224732 6.930 9.355 3.164 -0.0800 -1.3025 0.4435 22720TIP3 OH224733 0.949 11.367 3.893 0.5023 -0.5378 0.0457 22720TIP3 H124734 0.994 11.338 3.972 -1.3190 0.1214 1.3911 22720TIP3 H224735 0.928 11.458 3.909 -2.4960 -1.1509 0.1148 22721TIP3 OH224736 5.114 10.611 3.266 -0.2227 -0.1952 -0.2806 22721TIP3 H124737 5.180 10.651 3.210 -0.0122 1.3825 1.0175 22721TIP3 H224738 5.161 10.589 3.347 -0.9706 -0.4039 0.1073 22722TIP3 OH224739 0.557 6.327 12.031 0.0042 -0.3072 -0.4271 22722TIP3 H124740 0.571 6.421 12.031 1.2951 -0.4674 0.3208 22722TIP3 H224741 0.575 6.299 11.941 -0.0610 0.1195 -0.5712 22723TIP3 OH224742 0.749 5.532 2.297 -0.2781 0.3942 -0.1462 22723TIP3 H124743 0.787 5.462 2.350 0.1165 1.3615 0.8873 22723TIP3 H224744 0.824 5.586 2.271 -0.7424 1.3729 0.4910 22724TIP3 OH224745 8.689 5.108 2.685 -0.2182 -0.1625 0.2225 22724TIP3 H124746 8.672 5.186 2.738 -0.3619 -0.6615 0.9204 22724TIP3 H224747 8.653 5.035 2.736 0.1395 -0.7208 -0.2993 22725TIP3 OH224748 8.132 6.001 12.444 0.2925 0.0641 0.5182 22725TIP3 H124749 8.048 5.973 12.479 -0.0616 -0.1954 -0.5069 22725TIP3 H224750 8.157 5.932 12.383 3.3443 -2.1638 3.8388 22726TIP3 OH224751 3.704 7.955 9.962 0.6066 0.1768 0.1729 22726TIP3 H124752 3.613 7.938 9.935 1.0578 0.7534 -1.9122 22726TIP3 H224753 3.707 7.930 10.054 -1.2507 -1.3945 -0.1364 22727TIP3 OH224754 6.827 3.560 12.652 -0.8042 0.3945 -0.6265 22727TIP3 H124755 6.813 3.653 12.632 0.2185 0.9806 1.1700 22727TIP3 H224756 6.891 3.560 12.722 -0.3758 -1.7251 -0.9566 22728TIP3 OH224757 6.296 11.169 3.916 -0.2464 -0.2123 0.2194 22728TIP3 H124758 6.317 11.245 3.862 -0.4523 0.9247 1.6594 22728TIP3 H224759 6.212 11.191 3.956 -0.9392 -1.7883 -0.3343 22729TIP3 OH224760 7.305 4.768 10.298 -0.4100 -0.0462 -0.0996 22729TIP3 H124761 7.215 4.738 10.287 -1.3501 1.0453 3.3444 22729TIP3 H224762 7.315 4.838 10.233 -0.9583 -2.0080 -2.4761 22730TIP3 OH224763 11.594 9.003 9.555 -0.1425 0.1720 0.6298 22730TIP3 H124764 11.587 8.914 9.589 -1.8866 -0.5441 -1.3803 22730TIP3 H224765 11.503 9.031 9.543 0.3810 2.0338 0.6642 22731TIP3 OH224766 1.165 8.024 11.200 -0.0781 0.1527 0.2765 22731TIP3 H124767 1.166 7.932 11.227 -1.8335 -0.9486 -2.9099 22731TIP3 H224768 1.210 8.025 11.116 -1.6274 1.8529 -0.5852 22732TIP3 OH224769 6.558 1.991 11.579 -0.1851 0.1113 -0.7252 22732TIP3 H124770 6.584 2.083 11.575 -0.9414 0.4651 1.1700 22732TIP3 H224771 6.599 1.950 11.503 0.0002 2.0496 -1.7195 22733TIP3 OH224772 0.548 2.510 9.963 0.7444 -0.0640 0.4743 22733TIP3 H124773 0.526 2.454 10.037 1.7865 -0.4866 0.4819 22733TIP3 H224774 0.607 2.576 10.000 -2.5041 2.7347 1.0596 22734TIP3 OH224775 8.548 8.299 11.574 -0.1017 0.0793 0.2483 22734TIP3 H124776 8.636 8.337 11.581 -0.0569 0.4707 -1.9549 22734TIP3 H224777 8.530 8.296 11.480 -1.3010 -2.6326 0.4712 22735TIP3 OH224778 8.289 2.892 1.367 0.0587 -0.5609 -0.6647 22735TIP3 H124779 8.281 2.829 1.439 -2.3081 -1.5014 -1.6551 22735TIP3 H224780 8.383 2.905 1.357 0.4926 -1.2699 1.8308 22736TIP3 OH224781 1.607 3.419 0.895 0.4966 -0.0595 0.2530 22736TIP3 H124782 1.516 3.392 0.906 0.0765 1.1905 0.0622 22736TIP3 H224783 1.657 3.338 0.899 -0.6739 -0.8297 -0.1990 22737TIP3 OH224784 5.603 9.694 0.842 0.3351 0.6806 0.1662 22737TIP3 H124785 5.538 9.749 0.885 -0.1567 0.4030 -0.2136 22737TIP3 H224786 5.598 9.720 0.750 0.3230 0.2225 0.0392 22738TIP3 OH224787 1.333 8.496 2.630 -0.0580 0.3186 -0.3743 22738TIP3 H124788 1.264 8.507 2.695 -0.1283 -1.3914 -0.1198 22738TIP3 H224789 1.393 8.433 2.670 1.2221 1.1430 -0.9376 22739TIP3 OH224790 10.549 0.590 9.696 -0.6977 -0.3917 -0.1207 22739TIP3 H124791 10.619 0.641 9.737 0.8311 -2.2756 -0.2383 22739TIP3 H224792 10.538 0.628 9.609 -2.1364 1.9643 0.9908 22740TIP3 OH224793 8.996 8.670 4.911 -0.4601 0.1739 -0.7031 22740TIP3 H124794 8.914 8.647 4.953 -0.3103 1.1172 0.1616 22740TIP3 H224795 8.971 8.702 4.825 -0.9149 -0.3932 -0.7810 22741TIP3 OH224796 2.866 8.538 2.427 0.4897 0.0420 -0.3572 22741TIP3 H124797 2.957 8.561 2.449 0.6522 -0.9465 0.0499 22741TIP3 H224798 2.818 8.548 2.509 -0.0309 1.6953 -0.8226 22742TIP3 OH224799 6.329 7.720 0.065 0.2668 -0.0716 0.0035 22742TIP3 H124800 6.271 7.649 0.038 0.3266 -0.8353 1.7392 22742TIP3 H224801 6.285 7.760 0.140 -1.1594 3.6196 -2.5325 22743TIP3 OH224802 3.607 0.334 12.563 0.5204 -0.2452 -0.6256 22743TIP3 H124803 3.636 0.326 12.472 0.7899 0.1891 -0.5807 22743TIP3 H224804 3.524 0.287 12.566 1.1651 -1.4200 -0.7757 22744TIP3 OH224805 3.810 5.811 10.292 -0.3802 0.3518 -0.5807 22744TIP3 H124806 3.793 5.875 10.361 -0.4004 0.2646 -0.5046 22744TIP3 H224807 3.820 5.728 10.339 -0.0880 0.3439 -0.6545 22745TIP3 OH224808 2.753 7.336 4.379 -0.4473 -0.2563 0.6093 22745TIP3 H124809 2.772 7.391 4.454 -1.9611 1.3687 -0.1039 22745TIP3 H224810 2.837 7.298 4.354 0.0458 -1.0616 3.2342 22746TIP3 OH224811 0.355 0.440 10.428 -0.1651 -0.4848 0.3929 22746TIP3 H124812 0.332 0.374 10.493 1.1038 -1.1507 0.1932 22746TIP3 H224813 0.424 0.492 10.470 0.7947 -1.0331 -0.4704 22747TIP3 OH224814 7.654 7.388 11.426 0.1859 0.0388 0.3142 22747TIP3 H124815 7.626 7.317 11.368 -2.4191 0.9840 0.2760 22747TIP3 H224816 7.728 7.427 11.382 0.0949 -1.0971 -0.9089 22748TIP3 OH224817 3.814 3.152 2.709 0.1818 0.8471 -0.1253 22748TIP3 H124818 3.879 3.131 2.777 -2.4834 -1.4670 1.9412 22748TIP3 H224819 3.810 3.073 2.655 -0.5158 1.1759 -0.5629 22749TIP3 OH224820 11.758 7.215 11.337 0.1472 0.3869 0.0181 22749TIP3 H124821 11.816 7.202 11.262 -0.7697 -0.4658 -0.5848 22749TIP3 H224822 11.785 7.298 11.376 1.7160 0.0314 -0.2675 22750TIP3 OH224823 7.062 7.696 12.452 -0.3538 -0.0143 0.0752 22750TIP3 H124824 7.133 7.683 12.389 1.2375 0.1160 1.7665 22750TIP3 H224825 6.984 7.711 12.398 0.9034 -0.0907 -1.8360 22751TIP3 OH224826 6.136 1.111 11.030 0.2064 -0.1584 0.9055 22751TIP3 H124827 6.161 1.203 11.032 -0.1422 -0.0757 1.8612 22751TIP3 H224828 6.051 1.110 10.985 0.9536 -0.2247 -0.5966 22752TIP3 OH224829 6.677 1.239 11.065 -0.3002 -0.3457 -0.0388 22752TIP3 H124830 6.626 1.271 11.139 -0.2222 0.2910 -0.2592 22752TIP3 H224831 6.612 1.211 11.001 -0.4324 1.6969 -0.8730 22753TIP3 OH224832 2.937 11.013 12.849 0.1226 0.0471 -0.6488 22753TIP3 H124833 2.853 11.032 12.805 -0.1164 -0.5205 -0.4444 22753TIP3 H224834 2.973 11.099 12.869 -0.8182 0.3000 0.0204 22754TIP3 OH224835 0.331 0.126 9.312 0.2666 0.1551 0.3305 22754TIP3 H124836 0.311 0.217 9.293 -1.7789 0.1506 2.0782 22754TIP3 H224837 0.261 0.077 9.270 1.1230 -0.6009 -0.2521 22755TIP3 OH224838 0.444 10.349 3.393 -0.3059 0.6326 -0.3650 22755TIP3 H124839 0.348 10.350 3.395 -0.3379 -0.2676 -0.9161 22755TIP3 H224840 0.470 10.418 3.455 -1.2962 2.4894 -1.9156 22756TIP3 OH224841 8.723 6.345 1.072 0.0088 -0.9847 0.3134 22756TIP3 H124842 8.734 6.319 1.164 1.3025 -0.9943 0.1756 22756TIP3 H224843 8.771 6.279 1.023 -2.0525 -1.9347 -0.5316 22757TIP3 OH224844 5.629 2.080 4.504 -0.4423 0.2869 -0.1252 22757TIP3 H124845 5.650 2.069 4.597 -0.4701 -2.2864 -0.3579 22757TIP3 H224846 5.714 2.092 4.462 -0.3166 0.0711 0.0651 22758TIP3 OH224847 0.334 9.533 4.015 -0.6998 0.2097 -0.0070 22758TIP3 H124848 0.241 9.510 4.016 -0.8373 0.2889 -2.9628 22758TIP3 H224849 0.335 9.628 4.005 -0.2784 0.2781 0.6359 22759TIP3 OH224850 8.008 2.491 9.663 0.0807 -0.1523 -0.3820 22759TIP3 H124851 8.085 2.434 9.671 0.7828 0.7803 -0.2456 22759TIP3 H224852 7.938 2.443 9.706 0.5961 -1.0127 -0.4748 22760TIP3 OH224853 4.975 4.434 2.831 0.0687 0.1824 0.1172 22760TIP3 H124854 5.027 4.377 2.774 -0.4879 -0.3276 0.1144 22760TIP3 H224855 4.920 4.374 2.881 1.0640 0.5521 1.7431 22761TIP3 OH224856 10.953 11.012 0.101 0.0814 -0.0686 0.3829 22761TIP3 H124857 11.010 10.969 0.037 -1.2494 -2.1692 0.5367 22761TIP3 H224858 11.014 11.062 0.156 1.2528 2.4154 -2.7755 22762TIP3 OH224859 10.591 3.280 1.868 -0.5263 -0.6577 -0.2611 22762TIP3 H124860 10.555 3.366 1.890 0.1868 -0.3544 -0.2686 22762TIP3 H224861 10.579 3.272 1.773 0.1355 -0.2220 -0.3849 22763TIP3 OH224862 0.245 8.131 9.655 0.6277 0.5110 -0.0833 22763TIP3 H124863 0.292 8.068 9.710 0.8169 -0.8647 -1.7228 22763TIP3 H224864 0.242 8.089 9.569 1.9132 3.3173 -1.6340 22764TIP3 OH224865 10.012 8.049 2.725 0.2156 -0.1915 -0.8002 22764TIP3 H124866 10.029 8.111 2.795 -1.4547 0.9110 -1.3396 22764TIP3 H224867 9.984 8.102 2.651 2.9708 -1.1914 -2.7666 22765TIP3 OH224868 3.011 6.637 2.069 0.3793 -0.3148 -0.4451 22765TIP3 H124869 2.947 6.657 2.138 0.7219 -0.6016 -0.0378 22765TIP3 H224870 3.083 6.698 2.084 -0.1345 0.5427 -1.3880 22766TIP3 OH224871 8.492 9.605 0.431 -0.0782 -0.5739 0.3848 22766TIP3 H124872 8.515 9.690 0.467 0.2548 -0.3804 -0.2644 22766TIP3 H224873 8.410 9.619 0.384 -0.6833 -0.8962 1.3153 22767TIP3 OH224874 2.791 9.956 4.305 0.1699 -0.0053 -0.7105 22767TIP3 H124875 2.854 9.927 4.239 0.2530 -0.2064 -0.5404 22767TIP3 H224876 2.709 9.968 4.255 -0.0627 -1.2388 -0.6607 22768TIP3 OH224877 1.756 6.384 12.704 0.5816 -0.1351 -0.0531 22768TIP3 H124878 1.686 6.319 12.695 2.1800 -1.8081 -0.9390 22768TIP3 H224879 1.722 6.446 12.769 -0.9110 -1.9782 1.0457 22769TIP3 OH224880 9.640 9.163 1.603 0.5958 -0.3025 0.5428 22769TIP3 H124881 9.627 9.196 1.514 -0.5106 -1.1849 0.3626 22769TIP3 H224882 9.571 9.205 1.654 1.5578 0.6345 1.1331 22770TIP3 OH224883 5.658 8.198 4.757 0.2445 0.1005 -0.3330 22770TIP3 H124884 5.719 8.263 4.723 -1.4147 1.5534 -0.7071 22770TIP3 H224885 5.672 8.120 4.703 1.5327 0.4970 -0.5898 22771TIP3 OH224886 7.480 5.040 4.370 0.6588 0.5187 -0.2231 22771TIP3 H124887 7.424 4.963 4.375 0.4856 0.6386 -0.3002 22771TIP3 H224888 7.566 5.010 4.399 1.6104 -0.6472 -3.7432 22772TIP3 OH224889 11.438 0.251 3.586 -0.6658 0.0632 0.0120 22772TIP3 H124890 11.398 0.336 3.602 -0.7957 -0.0002 0.0260 22772TIP3 H224891 11.531 0.264 3.602 -0.9308 -0.3270 2.1449 22773TIP3 OH224892 10.262 6.782 0.659 0.0141 0.2008 -0.0100 22773TIP3 H124893 10.288 6.847 0.594 0.1961 0.9989 0.8387 22773TIP3 H224894 10.277 6.825 0.743 -0.9578 -0.5281 0.5513 22774TIP3 OH224895 1.131 7.206 10.975 0.2630 0.2186 0.4152 22774TIP3 H124896 1.126 7.210 11.070 -0.0448 -1.0898 0.4684 22774TIP3 H224897 1.209 7.153 10.957 -0.4197 -0.6523 -0.0253 22775TIP3 OH224898 10.939 2.557 10.420 -0.9424 -0.5330 0.3542 22775TIP3 H124899 10.926 2.642 10.462 -0.5185 -0.5807 0.5828 22775TIP3 H224900 10.871 2.553 10.353 0.5440 1.0440 -1.3365 22776TIP3 OH224901 7.287 9.747 1.319 0.1878 -0.3693 0.1053 22776TIP3 H124902 7.258 9.799 1.244 1.7225 1.2318 0.5553 22776TIP3 H224903 7.235 9.666 1.314 -1.6861 0.8320 -1.1086 22777TIP3 OH224904 3.502 4.642 11.812 0.1193 0.0734 -0.0739 22777TIP3 H124905 3.576 4.591 11.777 -0.1009 -0.7861 0.6626 22777TIP3 H224906 3.455 4.673 11.735 1.4649 0.9759 -0.5610 22778TIP3 OH224907 2.993 10.514 1.748 0.1005 -0.1994 -0.4498 22778TIP3 H124908 3.050 10.458 1.800 -0.2276 0.0495 0.1844 22778TIP3 H224909 3.021 10.603 1.768 -0.9266 -0.0426 0.3776 22779TIP3 OH224910 11.175 4.098 12.313 -0.4587 0.1281 -0.4852 22779TIP3 H124911 11.139 4.051 12.389 -2.1011 2.0694 0.0364 22779TIP3 H224912 11.148 4.189 12.326 1.8696 1.1036 -1.8737 22780TIP3 OH224913 9.069 1.514 0.704 0.3088 -0.0707 0.2525 22780TIP3 H124914 9.100 1.484 0.619 2.4178 1.3988 0.4487 22780TIP3 H224915 9.071 1.609 0.699 -0.8513 0.0564 1.5063 22781TIP3 OH224916 10.366 6.659 2.235 0.2030 -0.0347 0.4093 22781TIP3 H124917 10.281 6.637 2.272 -0.6137 1.2713 -0.6109 22781TIP3 H224918 10.423 6.669 2.311 -1.5026 2.9423 1.4523 22782TIP3 OH224919 9.761 5.562 10.719 -0.0630 0.0897 0.0062 22782TIP3 H124920 9.742 5.637 10.776 1.6275 1.3508 -0.9739 22782TIP3 H224921 9.678 5.515 10.713 -0.6855 0.7633 2.2362 22783TIP3 OH224922 6.964 9.132 9.355 0.2278 0.0075 0.5024 22783TIP3 H124923 6.967 9.097 9.444 2.5504 0.5560 0.7001 22783TIP3 H224924 7.022 9.208 9.357 -0.0223 0.2954 -1.3780 22784TIP3 OH224925 11.493 5.918 8.567 0.1495 0.3692 -0.1881 22784TIP3 H124926 11.552 5.855 8.525 -0.3036 1.1769 -2.1482 22784TIP3 H224927 11.456 5.870 8.641 -2.5955 -3.0021 -3.2950 22785TIP3 OH224928 7.609 10.024 2.480 -0.0987 0.0590 -0.4449 22785TIP3 H124929 7.633 10.043 2.390 0.8089 -1.5936 -0.5761 22785TIP3 H224930 7.673 9.960 2.510 -1.5945 -0.9820 0.7145 22786TIP3 OH224931 0.494 8.145 1.314 0.3416 -0.3020 0.2101 22786TIP3 H124932 0.537 8.154 1.229 0.9540 0.0094 0.5519 22786TIP3 H224933 0.406 8.181 1.299 -0.2432 -2.0444 -0.8067 22787TIP3 OH224934 10.321 7.838 9.150 -0.0317 -0.5615 0.2243 22787TIP3 H124935 10.388 7.832 9.083 1.4842 1.5165 1.4518 22787TIP3 H224936 10.257 7.771 9.125 0.7908 -0.3770 -2.8522 22788TIP3 OH224937 8.398 10.993 9.576 -0.1714 -0.0129 0.4177 22788TIP3 H124938 8.374 10.984 9.484 -0.8545 0.1679 0.5754 22788TIP3 H224939 8.475 11.051 9.575 1.2863 -1.8697 -0.2145 22789TIP3 OH224940 6.799 3.120 9.579 -0.2385 0.2827 0.2729 22789TIP3 H124941 6.777 3.170 9.500 -0.8106 -0.4327 -0.0348 22789TIP3 H224942 6.718 3.118 9.629 -0.2329 -0.3412 0.2690 22790TIP3 OH224943 7.196 6.286 2.811 0.1691 0.3785 0.1856 22790TIP3 H124944 7.193 6.205 2.760 -1.6079 -0.5316 1.6177 22790TIP3 H224945 7.282 6.285 2.853 0.1886 -0.7538 0.1386 22791TIP3 OH224946 6.108 9.923 0.829 -0.1412 -0.1063 0.3368 22791TIP3 H124947 6.156 9.918 0.912 -0.5611 -0.3296 0.5682 22791TIP3 H224948 6.114 9.835 0.793 0.4591 0.1118 -0.1107 22792TIP3 OH224949 3.062 1.171 3.322 0.3540 0.0229 -0.3835 22792TIP3 H124950 3.132 1.221 3.280 0.5089 -1.2715 -1.7442 22792TIP3 H224951 3.088 1.080 3.311 -0.4156 -0.4116 1.1556 22793TIP3 OH224952 11.157 6.001 9.153 0.4246 -0.4059 0.0670 22793TIP3 H124953 11.239 6.005 9.104 -0.7309 -1.6020 -2.1297 22793TIP3 H224954 11.139 6.091 9.178 2.5963 -0.1648 1.0629 22794TIP3 OH224955 4.703 9.400 10.340 -0.3858 -0.2252 -0.6864 22794TIP3 H124956 4.691 9.443 10.256 0.5456 -1.4923 -1.5194 22794TIP3 H224957 4.614 9.389 10.375 -0.7152 1.1441 -1.0442 22795TIP3 OH224958 7.070 0.758 8.942 -0.6525 0.4467 -0.1293 22795TIP3 H124959 7.001 0.716 8.892 -1.1676 -0.3979 1.2276 22795TIP3 H224960 7.118 0.686 8.982 0.1533 1.0715 0.0538 22796TIP3 OH224961 3.069 1.384 1.944 0.4202 0.1180 0.5184 22796TIP3 H124962 3.014 1.460 1.963 -0.3886 0.1770 -1.7574 22796TIP3 H224963 3.045 1.320 2.011 1.1683 1.8335 2.5175 22797TIP3 OH224964 9.222 6.568 2.060 0.4013 0.4502 0.0712 22797TIP3 H124965 9.127 6.561 2.070 0.3160 0.3038 -0.8128 22797TIP3 H224966 9.247 6.488 2.013 1.5554 -1.8276 3.9947 22798TIP3 OH224967 2.991 9.706 11.667 -0.0012 -0.0367 -0.1576 22798TIP3 H124968 3.026 9.654 11.739 -1.9606 0.1344 0.9744 22798TIP3 H224969 2.969 9.791 11.706 -0.9657 0.1135 -0.9744 22799TIP3 OH224970 8.888 9.913 9.843 -0.2321 0.2291 0.2975 22799TIP3 H124971 8.800 9.944 9.866 -0.1714 -0.0181 0.8823 22799TIP3 H224972 8.927 9.887 9.927 0.7084 1.1077 0.1650 22800TIP3 OH224973 6.093 6.301 2.704 -0.0851 -0.0033 0.0954 22800TIP3 H124974 6.187 6.306 2.687 -0.6835 1.5417 -4.2260 22800TIP3 H224975 6.080 6.354 2.783 2.5574 0.5331 0.2678 22801TIP3 OH224976 5.712 4.506 1.225 0.5634 0.1009 -0.9084 22801TIP3 H124977 5.731 4.444 1.154 0.1599 -2.6306 1.1777 22801TIP3 H224978 5.746 4.463 1.304 -3.0295 0.7559 1.2101 22802TIP3 OH224979 4.647 6.418 9.640 0.1751 0.0789 0.2763 22802TIP3 H124980 4.700 6.483 9.687 -0.1812 0.2171 0.4848 22802TIP3 H224981 4.597 6.470 9.576 2.3360 -0.2958 -1.8927 22803TIP3 OH224982 0.890 6.644 2.533 0.1099 -0.5100 0.0467 22803TIP3 H124983 0.974 6.688 2.545 0.1643 -0.9424 1.4668 22803TIP3 H224984 0.912 6.551 2.534 -0.3004 -0.6137 -0.3946 22804TIP3 OH224985 11.339 4.471 10.082 -0.2897 -0.3272 0.0395 22804TIP3 H124986 11.250 4.480 10.116 -0.9293 -0.9227 -1.3860 22804TIP3 H224987 11.368 4.561 10.067 -1.2116 -0.1556 -0.8189 22805TIP3 OH224988 1.649 9.185 11.799 -0.9196 -0.1682 0.5388 22805TIP3 H124989 1.621 9.277 11.804 0.1660 0.4351 -2.3916 22805TIP3 H224990 1.582 9.143 11.744 -0.3484 -0.6241 0.1833 22806TIP3 OH224991 7.653 4.733 12.601 0.1018 -0.7016 0.1285 22806TIP3 H124992 7.600 4.654 12.615 -1.2258 -0.0250 -0.7898 22806TIP3 H224993 7.664 4.738 12.506 0.2584 0.1405 0.1819 22807TIP3 OH224994 9.125 3.779 11.424 0.1374 0.3873 0.3625 22807TIP3 H124995 9.107 3.701 11.477 0.2156 1.2418 1.6911 22807TIP3 H224996 9.102 3.753 11.335 -1.4817 -0.6203 1.0228 22808TIP3 OH224997 6.879 6.687 2.890 -0.3477 0.2154 -0.2569 22808TIP3 H124998 6.963 6.643 2.877 1.1055 2.3794 1.0144 22808TIP3 H224999 6.854 6.719 2.804 -0.1613 -0.8791 -0.7363 22809TIP3 OH225000 3.163 6.637 8.524 0.0833 -0.1603 0.1183 22809TIP3 H125001 3.239 6.686 8.495 0.7747 -1.3833 -0.2015 22809TIP3 H225002 3.115 6.616 8.444 -0.2515 0.0668 0.2587 22810TIP3 OH225003 2.715 4.709 0.498 0.0801 -0.8406 0.4493 22810TIP3 H125004 2.807 4.732 0.485 -0.5086 1.7834 0.4040 22810TIP3 H225005 2.717 4.630 0.553 2.3316 -1.4926 -0.4792 22811TIP3 OH225006 7.465 7.892 10.888 0.2762 -0.5145 0.3760 22811TIP3 H125007 7.469 7.817 10.948 0.7915 0.7347 1.9734 22811TIP3 H225008 7.556 7.905 10.861 -0.1367 -2.2656 -2.3710 22812TIP3 OH225009 9.422 7.677 10.740 -0.4330 0.1394 0.0236 22812TIP3 H125010 9.499 7.625 10.717 -0.2827 0.0628 0.6569 22812TIP3 H225011 9.401 7.649 10.830 -1.6868 -0.4398 -0.4301 22813TIP3 OH225012 0.414 6.697 9.704 0.4954 -0.0203 0.1740 22813TIP3 H125013 0.419 6.655 9.790 1.8306 -1.6420 -0.6398 22813TIP3 H225014 0.475 6.648 9.649 0.6510 1.7802 -1.3937 22814TIP3 OH225015 0.814 4.679 4.072 0.7185 -0.0631 0.4125 22814TIP3 H125016 0.899 4.696 4.114 1.1308 -0.8036 -0.0915 22814TIP3 H225017 0.787 4.764 4.038 0.8373 0.3598 1.3266 22815TIP3 OH225018 10.802 5.306 3.651 0.1528 -0.5702 -0.3877 22815TIP3 H125019 10.818 5.219 3.688 -0.1871 0.3652 2.1681 22815TIP3 H225020 10.867 5.362 3.692 -2.0356 1.0701 1.0589 22816TIP3 OH225021 11.247 1.784 10.004 -0.0044 0.2034 0.4992 22816TIP3 H125022 11.304 1.852 10.040 -1.1850 1.0329 0.8288 22816TIP3 H225023 11.239 1.806 9.911 2.6174 -1.6443 -0.3107 22817TIP3 OH225024 0.036 6.400 9.298 -0.1983 0.0760 -0.6821 22817TIP3 H125025 -0.050 6.409 9.340 -1.3238 -0.6597 -2.7034 22817TIP3 H225026 0.049 6.482 9.251 0.2787 0.2312 -0.2872 22818TIP3 OH225027 11.620 9.083 1.506 -0.5515 0.2346 -0.2154 22818TIP3 H125028 11.707 9.122 1.522 0.4194 -1.6769 -0.5289 22818TIP3 H225029 11.560 9.158 1.507 0.7638 1.3804 2.2375 22819TIP3 OH225030 10.505 10.780 0.466 -0.0835 -0.1697 -0.2219 22819TIP3 H125031 10.490 10.856 0.409 0.6460 -0.7860 -1.2712 22819TIP3 H225032 10.462 10.803 0.548 0.1873 1.4265 -0.4872 22820TIP3 OH225033 1.517 8.442 3.010 0.4711 -0.1354 0.0959 22820TIP3 H125034 1.607 8.469 3.028 1.1859 -3.1207 1.4825 22820TIP3 H225035 1.517 8.419 2.917 0.9411 0.4421 -0.0534 22821TIP3 OH225036 9.647 7.780 1.226 0.1880 -0.7602 -0.0977 22821TIP3 H125037 9.734 7.814 1.206 -0.6213 1.3573 -0.3447 22821TIP3 H225038 9.655 7.741 1.313 1.1417 0.4413 0.3801 22822TIP3 OH225039 4.924 5.842 2.843 -0.2052 -0.2155 0.1184 22822TIP3 H125040 4.965 5.792 2.772 -0.0556 1.1440 -0.8068 22822TIP3 H225041 4.964 5.929 2.835 -0.9359 0.2314 1.2469 22823TIP3 OH225042 8.181 9.792 3.363 0.2477 0.5985 0.1690 22823TIP3 H125043 8.103 9.846 3.349 -0.1936 0.2290 1.1043 22823TIP3 H225044 8.224 9.790 3.278 -0.7073 0.9044 -0.3414 22824TIP3 OH225045 0.052 3.310 3.785 0.1380 0.3871 -0.4304 22824TIP3 H125046 0.112 3.329 3.857 -0.1122 0.3649 -0.2153 22824TIP3 H225047 0.085 3.363 3.712 2.1542 -1.7353 -1.2047 22825TIP3 OH225048 2.198 10.216 4.529 0.0868 -0.7369 0.8759 22825TIP3 H125049 2.210 10.301 4.486 -0.4014 -1.0431 0.1124 22825TIP3 H225050 2.115 10.184 4.495 0.9669 -2.1906 0.0044 22826TIP3 OH225051 8.371 0.559 2.811 -0.6697 -0.0990 0.3548 22826TIP3 H125052 8.365 0.469 2.842 -1.5316 -0.2226 -0.1376 22826TIP3 H225053 8.454 0.564 2.764 -0.3478 -0.4739 0.8786 22827TIP3 OH225054 6.624 9.788 3.659 0.4477 0.6081 -0.1731 22827TIP3 H125055 6.627 9.693 3.642 -1.1861 0.4673 0.1827 22827TIP3 H225056 6.532 9.811 3.648 0.6807 1.9927 0.6493 22828TIP3 OH225057 5.173 0.651 10.865 0.4554 -0.3863 -0.3350 22828TIP3 H125058 5.254 0.612 10.898 1.3044 1.1913 -0.4317 22828TIP3 H225059 5.203 0.719 10.804 -0.9335 0.4652 -0.1135 22829TIP3 OH225060 9.623 5.221 2.689 -0.3083 -0.9832 0.3280 22829TIP3 H125061 9.710 5.181 2.693 2.6771 4.5841 3.1734 22829TIP3 H225062 9.615 5.250 2.598 1.9778 0.2115 0.4178 22830TIP3 OH225063 3.068 0.788 12.773 0.1310 0.3064 -0.7912 22830TIP3 H125064 3.146 0.749 12.734 -0.2848 -0.5226 -0.8192 22830TIP3 H225065 3.058 0.743 12.857 -0.7677 -0.1833 -1.1472 22831TIP3 OH225066 4.942 9.778 11.247 0.3198 0.3343 0.2553 22831TIP3 H125067 4.879 9.835 11.291 -0.9403 -0.7703 -0.0402 22831TIP3 H225068 4.916 9.781 11.155 -0.2019 -1.1773 0.3170 22832TIP3 OH225069 11.092 1.157 1.232 0.2267 -0.1072 0.6207 22832TIP3 H125070 11.051 1.221 1.290 -2.4581 -2.3051 1.3498 22832TIP3 H225071 11.133 1.094 1.291 1.2267 -0.0917 -0.0356 22833TIP3 OH225072 10.351 2.900 12.906 0.1097 0.0892 0.4205 22833TIP3 H125073 10.343 2.908 12.811 0.3142 -1.2255 0.2733 22833TIP3 H225074 10.409 2.971 12.931 -3.4589 3.3977 0.2001 22834TIP3 OH225075 11.499 1.197 8.752 0.0445 0.0504 -0.2621 22834TIP3 H125076 11.468 1.118 8.708 1.9700 0.1259 -1.8914 22834TIP3 H225077 11.594 1.194 8.744 0.2434 2.0183 0.5694 22835TIP3 OH225078 11.895 9.026 4.865 0.2397 0.3493 -0.6079 22835TIP3 H125079 11.855 9.092 4.920 1.4594 0.7509 -0.1651 22835TIP3 H225080 11.872 9.051 4.775 0.0688 0.9360 -0.4015 22836TIP3 OH225081 1.220 0.173 8.808 0.0216 0.0461 -0.7475 22836TIP3 H125082 1.227 0.178 8.712 0.5438 -1.4806 -0.8257 22836TIP3 H225083 1.295 0.223 8.840 1.8170 -2.1715 -1.2544 22837TIP3 OH225084 10.456 11.337 12.362 -0.0282 -0.2827 0.3403 22837TIP3 H125085 10.531 11.333 12.302 0.3685 -1.8437 0.8971 22837TIP3 H225086 10.462 11.256 12.413 -0.6036 0.7986 2.2026 22838TIP3 OH225087 10.232 4.440 3.465 0.0455 -0.2624 0.0865 22838TIP3 H125088 10.270 4.528 3.455 -1.7296 0.6996 1.2366 22838TIP3 H225089 10.167 4.435 3.396 0.4742 -0.8899 -0.2803 22839TIP3 OH225090 7.223 8.382 9.047 0.2263 -0.0458 -0.0173 22839TIP3 H125091 7.220 8.464 8.999 -2.0498 -1.2756 -2.2099 22839TIP3 H225092 7.153 8.389 9.112 -0.6303 -0.5515 -0.8547 22840TIP3 OH225093 11.327 10.979 10.938 -0.3242 0.4325 0.2826 22840TIP3 H125094 11.346 11.017 10.852 -0.7156 0.1525 0.0689 22840TIP3 H225095 11.388 11.022 10.997 -0.1267 0.7100 -0.1182 22841TIP3 OH225096 5.305 10.617 3.519 -0.3730 0.0625 -0.2899 22841TIP3 H125097 5.286 10.709 3.503 -1.2098 0.2071 1.3114 22841TIP3 H225098 5.283 10.603 3.611 -0.4832 -1.7911 -0.5424 22842TIP3 OH225099 0.492 7.409 8.995 -0.1203 0.2723 0.5111 22842TIP3 H125100 0.404 7.428 8.965 0.7211 -0.8581 -3.1779 22842TIP3 H225101 0.512 7.323 8.958 1.7146 -0.6848 3.3402 22843TIP3 OH225102 7.280 5.287 1.964 0.1165 0.0455 -0.4314 22843TIP3 H125103 7.373 5.275 1.945 0.1887 -0.7352 0.3185 22843TIP3 H225104 7.277 5.307 2.058 -0.5275 -0.9960 -0.2076 22844TIP3 OH225105 7.248 8.960 10.737 0.3698 -0.2874 -0.4206 22844TIP3 H125106 7.210 9.032 10.687 -2.4012 -0.5710 1.0619 22844TIP3 H225107 7.278 9.000 10.818 1.6485 -0.3671 -0.8361 22845TIP3 OH225108 2.167 10.102 2.189 -0.5815 -0.4539 0.1768 22845TIP3 H125109 2.158 10.196 2.205 -1.1832 -0.4675 -0.0710 22845TIP3 H225110 2.175 10.064 2.276 0.0186 -0.1436 0.2663 22846TIP3 OH225111 2.209 6.072 10.972 0.1658 -0.1561 0.1845 22846TIP3 H125112 2.256 5.999 11.013 -0.9594 -1.0863 -0.1232 22846TIP3 H225113 2.263 6.148 10.990 1.6845 -1.1445 0.0340 22847TIP3 OH225114 2.210 10.477 4.921 -0.3486 -0.0726 0.3853 22847TIP3 H125115 2.244 10.391 4.897 -1.6300 -0.4620 -0.1176 22847TIP3 H225116 2.285 10.522 4.961 0.4395 -1.2724 0.3148 22848TIP3 OH225117 1.188 8.717 12.574 0.0643 -0.0331 -0.3797 22848TIP3 H125118 1.284 8.718 12.569 0.1556 1.2785 0.8439 22848TIP3 H225119 1.162 8.641 12.523 1.8777 -1.7540 1.0835 22849TIP3 OH225120 6.122 4.247 3.549 -0.1819 -0.0903 -0.4416 22849TIP3 H125121 6.188 4.283 3.490 -1.8539 0.4864 -2.0394 22849TIP3 H225122 6.117 4.311 3.621 -0.2084 0.7457 -1.1733 22850TIP3 OH225123 6.679 8.796 0.115 0.1858 -0.2510 -0.0041 22850TIP3 H125124 6.699 8.814 0.023 -0.0368 4.4131 0.6439 22850TIP3 H225125 6.595 8.750 0.113 -0.4453 0.8597 -2.1340 22851TIP3 OH225126 1.083 3.467 3.913 0.7687 -0.1391 0.0550 22851TIP3 H125127 1.045 3.428 3.992 -1.4294 0.0464 -0.8409 22851TIP3 H225128 1.131 3.543 3.945 -0.8172 0.4465 1.1785 22852TIP3 OH225129 8.554 8.398 10.918 -0.4390 -0.1535 0.1321 22852TIP3 H125130 8.609 8.409 10.840 1.4385 -1.3608 1.1987 22852TIP3 H225131 8.539 8.487 10.949 -1.6105 0.3873 -1.8147 22853TIP3 OH225132 1.547 9.129 1.153 0.2586 0.0399 -0.3789 22853TIP3 H125133 1.518 9.220 1.140 -1.0642 -0.3160 -0.0800 22853TIP3 H225134 1.573 9.100 1.066 1.4187 0.9393 -0.3440 22854TIP3 OH225135 8.809 9.341 9.804 0.1111 -0.1345 -0.1190 22854TIP3 H125136 8.717 9.346 9.779 0.0434 -0.9527 -0.0703 22854TIP3 H225137 8.833 9.431 9.828 -0.7987 0.0041 0.2967 22855TIP3 OH225138 11.485 6.794 0.569 -0.0471 0.4954 0.6623 22855TIP3 H125139 11.494 6.889 0.575 1.4418 0.5148 -0.9787 22855TIP3 H225140 11.531 6.770 0.488 -1.3279 -1.5112 0.4396 22856TIP3 OH225141 10.963 6.713 3.530 -0.2449 0.3200 0.5907 22856TIP3 H125142 10.990 6.691 3.441 -0.8755 -1.8190 0.8668 22856TIP3 H225143 10.867 6.717 3.525 -0.3538 -0.9693 1.3898 22857TIP3 OH225144 7.447 1.432 0.246 -0.0164 0.0461 -0.1028 22857TIP3 H125145 7.476 1.379 0.171 -1.7832 -2.5499 0.9023 22857TIP3 H225146 7.378 1.489 0.210 -2.0623 -2.3698 -0.2888 22858TIP3 OH225147 11.204 11.576 10.429 0.1613 0.6988 0.7629 22858TIP3 H125148 11.117 11.537 10.425 0.2865 0.0284 3.1379 22858TIP3 H225149 11.200 11.651 10.369 -1.2268 -0.7675 -1.0891 22859TIP3 OH225150 1.093 9.743 1.793 -0.2719 -0.2974 0.0801 22859TIP3 H125151 1.036 9.720 1.866 -0.2974 0.6901 0.3754 22859TIP3 H225152 1.125 9.831 1.813 2.8119 -1.4500 0.8338 22860TIP3 OH225153 0.502 4.805 12.027 0.2179 0.1753 0.5951 22860TIP3 H125154 0.409 4.785 12.015 0.4386 0.0157 -1.0998 22860TIP3 H225155 0.503 4.890 12.071 -0.7546 0.8501 -0.6162 22861TIP3 OH225156 4.715 10.310 3.840 -0.3314 0.4022 0.1523 22861TIP3 H125157 4.746 10.277 3.756 -0.4087 -3.1157 1.3489 22861TIP3 H225158 4.621 10.292 3.841 -0.3604 0.5434 0.9335 22862TIP3 OH225159 4.248 5.077 11.372 -0.0858 0.1608 -0.4546 22862TIP3 H125160 4.190 5.146 11.340 -0.3527 -0.6509 -1.7621 22862TIP3 H225161 4.222 5.065 11.464 -1.2612 0.5535 -0.7184 22863TIP3 OH225162 6.797 5.252 4.703 -0.4183 0.0453 0.3744 22863TIP3 H125163 6.741 5.319 4.663 -0.7465 -0.4135 0.0605 22863TIP3 H225164 6.882 5.295 4.713 -0.0804 -0.0620 -1.5980 22864TIP3 OH225165 7.950 11.627 2.590 0.1742 -0.6982 0.7602 22864TIP3 H125166 7.917 11.600 2.676 0.1508 -1.2410 0.5837 22864TIP3 H225167 7.897 11.577 2.528 0.6656 -0.8309 0.4500 22865TIP3 OH225168 2.264 7.203 3.400 -0.1463 0.1358 -0.0979 22865TIP3 H125169 2.225 7.238 3.480 1.9295 1.8117 0.2877 22865TIP3 H225170 2.285 7.112 3.421 0.3041 0.5280 1.2760 22866TIP3 OH225171 4.690 8.337 2.545 -0.5514 -0.3195 0.0516 22866TIP3 H125172 4.658 8.314 2.632 0.3888 -2.0127 -0.0143 22866TIP3 H225173 4.667 8.430 2.535 -3.0957 -0.7729 0.9843 22867TIP3 OH225174 3.037 8.916 1.838 -0.3393 -0.0742 -0.0890 22867TIP3 H125175 3.029 9.011 1.836 1.9394 0.1638 -1.2034 22867TIP3 H225176 3.046 8.894 1.930 1.5374 1.0853 0.0489 22868TIP3 OH225177 11.012 5.823 1.222 -0.0559 0.6513 0.4717 22868TIP3 H125178 11.106 5.812 1.234 -0.2156 0.3581 1.4801 22868TIP3 H225179 10.985 5.743 1.176 0.3046 1.1044 -0.5705 22869TIP3 OH225180 11.869 10.064 4.195 0.1969 -0.2864 -0.1008 22869TIP3 H125181 11.849 10.157 4.181 0.1198 -0.4108 -0.8908 22869TIP3 H225182 11.784 10.021 4.191 0.2310 -0.3961 0.2796 22870TIP3 OH225183 10.285 7.498 4.304 0.1017 0.0856 0.4121 22870TIP3 H125184 10.316 7.587 4.322 1.2198 -0.4786 1.4010 22870TIP3 H225185 10.347 7.441 4.350 -1.6363 -1.1543 1.3356 22871TIP3 OH225186 11.812 10.752 3.560 -0.1912 0.0666 0.5393 22871TIP3 H125187 11.738 10.754 3.500 1.5571 -0.4613 -1.7930 22871TIP3 H225188 11.774 10.734 3.646 -2.6000 -1.9301 -0.8424 22872TIP3 OH225189 4.329 5.448 0.621 -0.3754 0.3291 0.3201 22872TIP3 H125190 4.314 5.484 0.534 -0.9352 -0.7935 -0.0695 22872TIP3 H225191 4.241 5.426 0.654 -0.1277 0.2343 0.9371 22873TIP3 OH225192 8.201 5.268 10.901 0.3567 0.3032 0.1272 22873TIP3 H125193 8.242 5.197 10.950 -0.3022 1.0723 1.9109 22873TIP3 H225194 8.111 5.239 10.886 0.7568 -0.2491 -1.3737 22874TIP3 OH225195 6.603 3.258 3.274 -0.1019 -0.0202 -0.6201 22874TIP3 H125196 6.628 3.337 3.227 0.5653 0.3210 0.2710 22874TIP3 H225197 6.638 3.270 3.362 -0.9587 -0.8185 -0.1441 22875TIP3 OH225198 5.457 4.157 3.953 -0.3778 0.6001 -0.1153 22875TIP3 H125199 5.429 4.168 4.044 -1.1913 -0.8472 -0.1823 22875TIP3 H225200 5.502 4.073 3.951 0.2813 0.9510 -0.9141 22876TIP3 OH225201 8.848 11.672 3.036 -0.4401 0.0494 -0.1205 22876TIP3 H125202 8.853 11.598 2.975 0.0321 0.9089 -1.1813 22876TIP3 H225203 8.892 11.743 2.989 4.5259 -0.4287 3.0746 22877TIP3 OH225204 10.000 11.361 0.921 0.2475 -0.9802 0.3702 22877TIP3 H125205 9.956 11.304 0.858 -0.6007 -0.7729 0.7575 22877TIP3 H225206 10.074 11.398 0.873 -0.1007 -1.2054 -0.3483 22878TIP3 OH225207 2.222 5.278 8.342 -0.7121 0.0363 -0.1752 22878TIP3 H125208 2.315 5.294 8.331 -0.1862 -2.0554 0.8300 22878TIP3 H225209 2.187 5.282 8.253 0.2592 1.1667 -0.5289 22879TIP3 OH225210 9.799 4.693 2.074 0.2012 0.1986 0.1069 22879TIP3 H125211 9.872 4.648 2.031 0.2121 -1.6118 1.8400 22879TIP3 H225212 9.815 4.679 2.168 -2.3085 -0.1363 0.5429 22880TIP3 OH225213 8.717 4.387 1.944 -0.6005 0.0267 0.1388 22880TIP3 H125214 8.738 4.480 1.944 0.6700 -0.2411 -0.0823 22880TIP3 H225215 8.769 4.351 2.016 -2.2626 -0.2886 1.2466 22881TIP3 OH225216 1.576 8.496 1.145 0.1639 0.1119 0.4092 22881TIP3 H125217 1.542 8.583 1.164 -1.6816 -0.3934 -0.2939 22881TIP3 H225218 1.652 8.486 1.202 0.6095 2.2797 0.2832 22882TIP3 OH225219 7.467 9.388 0.690 0.0153 -0.4903 0.1737 22882TIP3 H125220 7.500 9.307 0.729 1.8504 -0.2381 -0.7552 22882TIP3 H225221 7.420 9.359 0.612 1.3143 -0.6556 -0.5766 22883TIP3 OH225222 11.377 8.738 0.076 0.2441 -0.0966 -0.0295 22883TIP3 H125223 11.459 8.760 0.033 0.6167 1.7091 1.4999 22883TIP3 H225224 11.395 8.655 0.121 1.4667 0.6136 0.8420 22884TIP3 OH225225 6.256 3.721 10.154 -0.0914 -0.4520 0.3120 22884TIP3 H125226 6.346 3.745 10.175 0.1809 -1.2336 0.0686 22884TIP3 H225227 6.262 3.670 10.074 -0.7951 -0.1780 0.0727 22885TIP3 OH225228 1.262 11.822 10.451 -0.5091 -0.0121 1.0696 22885TIP3 H125229 1.338 11.871 10.421 -0.2399 0.3414 2.2741 22885TIP3 H225230 1.195 11.888 10.468 -1.1594 -0.3309 -0.1174 22886TIP3 OH225231 0.863 3.703 0.532 -0.3484 0.3004 0.1921 22886TIP3 H125232 0.860 3.608 0.546 -1.3492 -0.0912 -2.2296 22886TIP3 H225233 0.864 3.713 0.437 1.3286 2.7144 0.3926 22887TIP3 OH225234 9.289 9.925 10.045 -0.0602 0.1472 -0.7810 22887TIP3 H125235 9.320 9.835 10.035 -0.4118 -0.0186 -0.4180 22887TIP3 H225236 9.324 9.953 10.130 -0.1664 0.2647 -0.7764 22888TIP3 OH225237 7.314 4.229 13.019 -0.7055 -0.4185 0.2593 22888TIP3 H125238 7.409 4.227 13.028 -0.7295 -1.8778 0.4518 22888TIP3 H225239 7.296 4.311 12.974 0.5360 0.4722 1.3098 22889TIP3 OH225240 9.728 7.445 1.465 -0.4409 -0.3029 0.0248 22889TIP3 H125241 9.700 7.420 1.553 1.0149 0.6803 0.8096 22889TIP3 H225242 9.759 7.363 1.426 0.9540 -0.4084 1.2508 22890TIP3 OH225243 9.394 7.448 8.677 -0.5553 -0.4605 0.4500 22890TIP3 H125244 9.373 7.537 8.704 0.5399 -0.1845 0.4285 22890TIP3 H225245 9.408 7.454 8.583 0.9422 -0.3375 0.6437 22891TIP3 OH225246 8.706 0.534 10.840 0.4482 0.6808 0.2330 22891TIP3 H125247 8.668 0.559 10.755 0.8407 0.6299 0.0394 22891TIP3 H225248 8.765 0.606 10.861 1.0312 0.2622 0.0283 22892TIP3 OH225249 3.225 2.499 4.565 0.2932 0.3760 -0.0708 22892TIP3 H125250 3.201 2.440 4.493 1.7885 -0.8970 0.4261 22892TIP3 H225251 3.160 2.569 4.560 -1.5031 -1.2329 -0.7584 22893TIP3 OH225252 5.332 7.502 0.608 -0.3989 -0.6593 0.0135 22893TIP3 H125253 5.264 7.554 0.650 -0.2126 -1.4381 1.3535 22893TIP3 H225254 5.295 7.476 0.524 -1.1679 0.1598 0.0887 22894TIP3 OH225255 10.130 9.117 12.404 0.5588 -0.5829 -0.0728 22894TIP3 H125256 10.211 9.168 12.398 1.5548 -2.1086 -0.1472 22894TIP3 H225257 10.112 9.113 12.498 0.5974 -0.2990 -0.0518 22895TIP3 OH225258 11.187 1.110 9.319 0.0619 0.0761 -0.1851 22895TIP3 H125259 11.134 1.141 9.246 -0.3936 0.9186 0.4958 22895TIP3 H225260 11.272 1.152 9.306 0.2778 -0.4914 -0.7154 22896TIP3 OH225261 11.434 8.016 2.415 0.5962 -0.7965 0.2111 22896TIP3 H125262 11.477 7.944 2.461 0.0856 -0.7197 0.8295 22896TIP3 H225263 11.383 8.060 2.483 -1.3992 -1.5883 -0.6699 22897TIP3 OH225264 7.786 11.252 2.500 -0.3249 0.2857 -0.1735 22897TIP3 H125265 7.700 11.279 2.466 -0.4259 0.3132 0.0990 22897TIP3 H225266 7.767 11.216 2.587 0.0814 1.4361 0.4169 22898TIP3 OH225267 1.415 10.600 9.429 0.2935 0.6596 0.3466 22898TIP3 H125268 1.355 10.550 9.374 -2.4370 0.5828 3.1244 22898TIP3 H225269 1.397 10.571 9.518 4.6942 0.5255 1.4388 22899TIP3 OH225270 4.363 2.548 2.332 0.1446 0.9250 -0.3032 22899TIP3 H125271 4.272 2.577 2.328 -0.5215 -0.6996 1.3702 22899TIP3 H225272 4.358 2.453 2.317 1.6614 0.9144 -0.9265 22900TIP3 OH225273 0.401 2.102 3.816 0.3846 0.7554 0.4241 22900TIP3 H125274 0.388 2.188 3.854 -2.5495 0.2904 0.7245 22900TIP3 H225275 0.346 2.101 3.738 2.1450 -0.1178 -0.8760 22901TIP3 OH225276 2.455 9.177 9.941 -0.4192 -0.8529 0.0714 22901TIP3 H125277 2.547 9.168 9.916 -0.6491 1.6891 -2.3181 22901TIP3 H225278 2.457 9.228 10.022 0.2589 -2.7820 1.3178 22902TIP3 OH225279 0.378 1.879 2.432 0.1335 -0.1034 0.6436 22902TIP3 H125280 0.460 1.929 2.436 -1.2641 2.2690 1.1286 22902TIP3 H225281 0.388 1.823 2.355 2.2336 0.0631 0.7373 22903TIP3 OH225282 4.224 8.544 4.329 -0.0029 0.1480 -0.0650 22903TIP3 H125283 4.272 8.609 4.380 -0.1038 -0.2585 0.5611 22903TIP3 H225284 4.205 8.474 4.392 -0.6234 -0.1050 -0.5235 22904TIP3 OH225285 8.542 9.596 12.716 0.0583 -0.0956 0.3076 22904TIP3 H125286 8.593 9.634 12.787 1.5110 -0.7434 -0.3372 22904TIP3 H225287 8.592 9.617 12.637 -2.2157 1.8101 -0.7339 22905TIP3 OH225288 3.217 10.962 11.747 -0.5038 -0.1824 0.0232 22905TIP3 H125289 3.268 11.002 11.816 -0.2386 -1.6475 0.7132 22905TIP3 H225290 3.134 10.938 11.789 -1.6464 1.7647 -0.9729 22906TIP3 OH225291 10.517 5.370 4.422 -0.0507 -0.0317 -0.4204 22906TIP3 H125292 10.475 5.455 4.427 0.9189 0.4363 0.0644 22906TIP3 H225293 10.444 5.307 4.422 -0.7881 0.6204 2.8873 22907TIP3 OH225294 9.796 4.963 12.349 0.2835 -0.5408 -0.0685 22907TIP3 H125295 9.854 5.016 12.404 0.0346 -2.9040 2.7743 22907TIP3 H225296 9.847 4.947 12.269 3.6147 -2.2480 2.1300 22908TIP3 OH225297 11.319 5.340 1.389 -0.1932 -0.3797 -0.0447 22908TIP3 H125298 11.246 5.282 1.370 -0.4956 -0.5701 1.5959 22908TIP3 H225299 11.279 5.422 1.417 0.2361 0.4779 -1.7885 22909TIP3 OH225300 0.262 9.205 1.709 0.5462 0.4905 -0.3891 22909TIP3 H125301 0.190 9.242 1.760 -0.1771 0.3524 -1.2763 22909TIP3 H225302 0.224 9.188 1.623 1.0683 -1.5428 -0.2691 22910TIP3 OH225303 7.497 8.717 9.945 0.2311 0.1713 0.3437 22910TIP3 H125304 7.491 8.700 10.038 1.9249 -1.3471 0.2341 22910TIP3 H225305 7.512 8.811 9.939 -0.8335 0.4396 1.5247 22911TIP3 OH225306 9.004 4.039 3.625 -0.5092 -0.5687 -0.6703 22911TIP3 H125307 8.919 4.076 3.646 0.6647 2.3491 -0.5593 22911TIP3 H225308 9.020 4.064 3.534 -0.0626 -1.7547 -0.9408 22912TIP3 OH225309 8.474 9.940 12.077 -0.0521 0.0962 0.3020 22912TIP3 H125310 8.415 9.871 12.108 0.7082 -0.5139 0.4506 22912TIP3 H225311 8.560 9.897 12.072 0.4577 1.0553 0.4721 22913TIP3 OH225312 2.867 8.633 12.558 -0.0181 -0.1135 0.7729 22913TIP3 H125313 2.931 8.568 12.528 0.6317 0.7757 0.1505 22913TIP3 H225314 2.921 8.702 12.598 -0.6098 0.4750 0.5719 22914TIP3 OH225315 2.559 9.091 8.957 0.9423 0.4522 0.5855 22914TIP3 H125316 2.639 9.080 8.905 0.8655 -0.1277 0.5860 22914TIP3 H225317 2.550 9.008 9.004 0.1565 0.3851 0.3295 22915TIP3 OH225318 1.080 4.815 9.464 -0.5259 0.7036 0.3126 22915TIP3 H125319 1.082 4.885 9.530 -0.1676 -0.1890 1.2738 22915TIP3 H225320 1.063 4.735 9.514 -0.9519 0.0935 -0.7715 22916TIP3 OH225321 10.279 4.581 3.052 -0.0604 -0.6016 -0.3788 22916TIP3 H125322 10.221 4.565 3.126 -0.6910 -3.7802 -1.4093 22916TIP3 H225323 10.364 4.545 3.079 0.3564 0.3363 -0.3896 22917TIP3 OH225324 1.633 0.322 1.558 -0.0120 -0.0720 0.6368 22917TIP3 H125325 1.617 0.229 1.539 0.7665 -0.0435 -0.2081 22917TIP3 H225326 1.630 0.327 1.654 -2.8019 -0.4422 0.6490 22918TIP3 OH225327 8.341 7.628 10.749 -0.0891 0.2248 0.3893 22918TIP3 H125328 8.365 7.663 10.663 1.0876 0.9119 0.9569 22918TIP3 H225329 8.373 7.695 10.811 0.1268 -0.7810 1.4025 22919TIP3 OH225330 0.231 6.551 9.499 -0.5748 0.2725 0.1781 22919TIP3 H125331 0.174 6.523 9.427 0.4146 0.5293 -0.7238 22919TIP3 H225332 0.319 6.554 9.461 0.1585 -0.6551 1.6724 22920TIP3 OH225333 9.405 10.798 0.254 -0.0661 0.4383 0.2683 22920TIP3 H125334 9.366 10.879 0.221 -2.0177 0.0105 1.3305 22920TIP3 H225335 9.347 10.729 0.222 1.0779 -0.4812 0.1087 22921TIP3 OH225336 10.756 10.601 3.553 0.2362 0.4701 -0.5365 22921TIP3 H125337 10.812 10.527 3.529 -0.4287 -0.4142 0.5061 22921TIP3 H225338 10.776 10.616 3.646 -1.0701 0.2716 -0.2003 22922TIP3 OH225339 6.215 5.583 12.607 -0.3757 0.2928 0.5296 22922TIP3 H125340 6.170 5.574 12.524 -0.0277 1.1239 0.2409 22922TIP3 H225341 6.268 5.503 12.615 -0.0453 0.4296 -0.2738 22923TIP3 OH225342 8.039 6.390 10.946 -0.2477 -0.5195 -0.5938 22923TIP3 H125343 8.070 6.480 10.955 1.2981 -1.1302 0.8433 22923TIP3 H225344 7.950 6.398 10.913 0.3254 1.4746 -1.8324 22924TIP3 OH225345 5.751 10.996 10.595 -0.5944 -0.8481 0.2204 22924TIP3 H125346 5.832 11.020 10.639 0.0864 0.0510 -1.4131 22924TIP3 H225347 5.685 10.993 10.664 0.4570 0.2638 1.3109 22925TIP3 OH225348 11.170 7.465 1.580 -1.1865 -0.1708 -0.6699 22925TIP3 H125349 11.250 7.473 1.632 0.2749 0.0069 -2.7915 22925TIP3 H225350 11.148 7.372 1.584 -0.7537 -0.2605 -0.2249 22926TIP3 OH225351 1.016 4.443 8.137 0.2202 -0.1761 -0.2418 22926TIP3 H125352 1.022 4.537 8.150 1.0611 -0.0916 -1.1489 22926TIP3 H225353 1.088 4.407 8.188 -0.9965 -0.4836 1.3412 22927TIP3 OH225354 9.966 4.484 11.195 0.5554 -0.2650 -0.2428 22927TIP3 H125355 9.936 4.425 11.264 0.2257 -0.0731 -0.2197 22927TIP3 H225356 9.906 4.559 11.199 -1.7324 -1.7408 -2.9689 22928TIP3 OH225357 7.595 4.788 11.935 -0.2616 -0.3513 1.1653 22928TIP3 H125358 7.634 4.702 11.920 -0.6397 -0.2958 -0.2604 22928TIP3 H225359 7.518 4.771 11.989 0.1000 -0.8054 1.5465 22929TIP3 OH225360 6.034 11.239 3.434 0.8319 -0.1438 0.6071 22929TIP3 H125361 6.062 11.209 3.520 1.1086 2.4312 1.4963 22929TIP3 H225362 5.951 11.193 3.419 1.2180 -1.3164 1.8029 22930TIP3 OH225363 10.623 6.812 1.444 0.3028 -0.2206 0.3345 22930TIP3 H125364 10.611 6.755 1.520 1.6404 0.6994 1.2747 22930TIP3 H225365 10.546 6.868 1.443 0.6463 0.2937 1.4967 22931TIP3 OH225366 2.575 7.763 0.539 0.5005 -0.0923 0.3352 22931TIP3 H125367 2.573 7.788 0.631 0.9747 0.3430 0.2308 22931TIP3 H225368 2.603 7.843 0.493 -0.6344 -0.0296 -0.2820 22932TIP3 OH225369 6.696 2.446 7.500 -0.1654 -0.6392 -0.0409 22932TIP3 H125370 6.745 2.369 7.527 -1.5909 -2.0438 -1.2111 22932TIP3 H225371 6.745 2.520 7.534 2.4048 -1.9682 -0.6494 22933TIP3 OH225372 1.358 1.189 3.501 0.5585 -0.2422 -0.3116 22933TIP3 H125373 1.377 1.120 3.564 -2.0782 -1.2504 -0.4726 22933TIP3 H225374 1.331 1.264 3.554 1.1394 -0.1212 -0.1863 22934TIP3 OH225375 8.510 8.036 11.478 -0.6157 0.3016 -0.1996 22934TIP3 H125376 8.462 7.965 11.519 -1.9727 1.4388 0.2460 22934TIP3 H225377 8.527 8.098 11.548 -1.7196 1.6092 -1.0561 22935TIP3 OH225378 3.249 8.253 12.011 0.0904 -0.6789 0.0216 22935TIP3 H125379 3.208 8.179 11.966 0.5290 0.0148 -1.6285 22935TIP3 H225380 3.341 8.249 11.985 -0.0486 0.9537 -0.9188 22936TIP3 OH225381 7.880 11.116 11.560 -0.0406 0.8827 -0.1229 22936TIP3 H125382 7.973 11.105 11.538 -0.3866 0.0555 -1.2042 22936TIP3 H225383 7.875 11.091 11.653 0.8483 1.1557 0.0091 22937TIP3 OH225384 3.454 2.309 1.723 0.1038 0.2621 -0.3533 22937TIP3 H125385 3.397 2.377 1.686 -4.0101 -2.2112 0.6892 22937TIP3 H225386 3.431 2.230 1.673 1.1299 -1.3098 1.5263 22938TIP3 OH225387 0.511 3.945 3.129 0.2736 0.1318 -0.5307 22938TIP3 H125388 0.598 3.909 3.116 -0.3545 -1.2050 -1.2690 22938TIP3 H225389 0.453 3.888 3.077 -1.4337 -0.9794 2.3438 22939TIP3 OH225390 6.448 7.884 9.515 0.1582 0.0293 -0.0656 22939TIP3 H125391 6.453 7.935 9.596 -1.0222 -1.0516 0.7244 22939TIP3 H225392 6.487 7.799 9.538 1.0084 0.1472 -1.0144 22940TIP3 OH225393 9.640 0.126 1.191 -0.5454 -0.1103 -0.3061 22940TIP3 H125394 9.712 0.162 1.243 -0.2254 -1.2449 0.0605 22940TIP3 H225395 9.577 0.198 1.186 0.8344 1.1084 -1.1317 22941TIP3 OH225396 7.414 3.410 2.272 -0.4223 -0.3684 0.0856 22941TIP3 H125397 7.357 3.463 2.216 -1.2902 0.0114 1.2900 22941TIP3 H225398 7.474 3.474 2.311 1.5003 -0.8602 -1.8460 22942TIP3 OH225399 1.524 8.950 8.979 0.3094 -0.0326 0.3803 22942TIP3 H125400 1.618 8.940 8.964 0.3126 -0.5934 0.7773 22942TIP3 H225401 1.515 8.960 9.073 -0.0105 0.3081 0.3180 22943TIP3 OH225402 6.010 4.608 9.089 0.1317 -0.6196 -0.2547 22943TIP3 H125403 6.063 4.672 9.135 0.1906 0.8071 -2.2080 22943TIP3 H225404 5.921 4.642 9.094 0.1837 -0.2698 -1.4262 22944TIP3 OH225405 10.818 6.686 0.149 0.0163 -0.0905 0.0230 22944TIP3 H125406 10.816 6.624 0.222 0.3471 -1.1894 -0.8814 22944TIP3 H225407 10.844 6.634 0.073 -1.7546 0.7154 -1.2071 22945TIP3 OH225408 6.774 0.377 12.245 -0.3569 -0.6151 -0.4270 22945TIP3 H125409 6.817 0.436 12.182 -0.2746 0.3856 0.5409 22945TIP3 H225410 6.832 0.300 12.248 0.8547 0.2742 0.0818 22946TIP3 OH225411 3.096 3.117 4.262 0.0678 0.1576 -0.5855 22946TIP3 H125412 3.063 3.045 4.316 1.8480 0.9901 1.8253 22946TIP3 H225413 3.038 3.190 4.283 -1.7225 -0.4411 -3.0116 22947TIP3 OH225414 5.870 1.333 9.147 0.0029 0.0822 -0.1736 22947TIP3 H125415 5.785 1.359 9.112 -0.8317 -0.8723 1.0536 22947TIP3 H225416 5.932 1.396 9.109 -1.3881 1.4416 -0.2907 22948TIP3 OH225417 7.014 1.217 9.168 -0.3533 0.2475 0.0182 22948TIP3 H125418 7.064 1.267 9.104 -3.3122 1.8489 -1.2395 22948TIP3 H225419 6.986 1.139 9.120 -1.6188 0.9002 -0.3633 22949TIP3 OH225420 9.022 11.630 10.062 -0.1554 0.2022 -0.1971 22949TIP3 H125421 8.944 11.675 10.094 -0.6276 -0.7018 -0.0603 22949TIP3 H225422 9.085 11.701 10.046 -1.1733 0.9947 -0.8298 22950TIP3 OH225423 7.591 3.359 9.557 -0.0550 -0.3799 -0.2026 22950TIP3 H125424 7.655 3.365 9.627 0.5055 1.7622 -0.8191 22950TIP3 H225425 7.506 3.365 9.601 0.0342 -3.5965 0.6493 22951TIP3 OH225426 3.354 7.010 2.011 0.3827 0.4538 -1.1532 22951TIP3 H125427 3.439 7.007 2.054 -0.2255 1.8367 0.2618 22951TIP3 H225428 3.373 6.992 1.919 1.9464 -1.0118 -0.5954 22952TIP3 OH225429 8.703 8.355 9.203 0.6448 -0.7175 -0.2764 22952TIP3 H125430 8.790 8.330 9.172 0.3459 -1.7179 -0.3389 22952TIP3 H225431 8.648 8.352 9.124 0.4660 -0.4858 -0.1614 22953TIP3 OH225432 2.053 8.684 12.037 -0.2741 -0.0071 -0.5297 22953TIP3 H125433 2.089 8.597 12.051 0.2303 0.4640 1.3756 22953TIP3 H225434 2.119 8.730 11.986 -0.9640 -0.9758 -2.4017 22954TIP3 OH225435 3.030 5.711 10.337 -0.7478 -0.2492 0.2111 22954TIP3 H125436 2.948 5.757 10.354 -1.6821 -1.7928 -0.0052 22954TIP3 H225437 3.065 5.753 10.258 -1.6789 -0.0267 -0.0975 22955TIP3 OH225438 5.028 3.553 7.882 0.0425 -0.9451 -0.2273 22955TIP3 H125439 5.109 3.513 7.852 0.5997 -0.3836 0.4880 22955TIP3 H225440 4.988 3.487 7.939 0.1151 -1.1271 -0.3873 22956TIP3 OH225441 7.516 11.663 1.919 -0.2795 0.5534 -0.1136 22956TIP3 H125442 7.491 11.754 1.902 -1.9867 -0.0195 -0.8745 22956TIP3 H225443 7.454 11.632 1.985 -0.0053 -0.2017 -0.1956 22957TIP3 OH225444 1.319 1.510 0.917 -0.2187 0.1310 -0.5495 22957TIP3 H125445 1.399 1.495 0.867 -0.5057 1.1784 -1.3712 22957TIP3 H225446 1.339 1.585 0.973 -0.5848 0.3594 -0.7150 22958TIP3 OH225447 0.326 10.012 4.160 -0.7901 0.0148 -0.6325 22958TIP3 H125448 0.314 10.107 4.160 -2.3037 -0.1552 -1.3521 22958TIP3 H225449 0.391 9.997 4.228 -1.5335 1.4564 0.4635 22959TIP3 OH225450 5.673 2.277 3.519 -0.5895 -0.0480 0.2174 22959TIP3 H125451 5.728 2.280 3.441 -0.4008 -0.7536 0.3179 22959TIP3 H225452 5.663 2.184 3.538 -1.7540 0.0662 0.2546 22960TIP3 OH225453 2.776 9.744 8.770 0.0956 0.1488 -0.1906 22960TIP3 H125454 2.717 9.670 8.756 2.0345 -1.9845 2.0887 22960TIP3 H225455 2.723 9.808 8.818 -0.6593 -1.3339 1.0524 22961TIP3 OH225456 10.344 10.898 10.588 0.7178 0.2639 0.4698 22961TIP3 H125457 10.429 10.857 10.607 1.4569 1.9648 1.0406 22961TIP3 H225458 10.367 10.984 10.553 -0.7835 0.8697 0.9274 22962TIP3 OH225459 6.064 9.678 1.283 -0.3062 -0.7994 0.1731 22962TIP3 H125460 6.051 9.669 1.377 -1.1377 -1.2472 0.0288 22962TIP3 H225461 5.987 9.635 1.244 0.3758 -1.2412 -0.7187 22963TIP3 OH225462 4.663 9.266 11.879 -0.0838 -0.4084 -0.1397 22963TIP3 H125463 4.718 9.199 11.919 -0.9144 -1.2943 -0.4347 22963TIP3 H225464 4.699 9.349 11.911 1.5486 -0.9335 -0.5094 22964TIP3 OH225465 3.667 3.155 12.359 0.0909 0.3562 0.4605 22964TIP3 H125466 3.690 3.157 12.452 1.1069 -0.9370 0.2595 22964TIP3 H225467 3.573 3.141 12.358 -0.1579 1.7402 1.2869 22965TIP3 OH225468 11.698 0.933 3.247 -0.2498 0.1365 -0.1144 22965TIP3 H125469 11.711 1.028 3.249 2.5329 -0.1582 0.0037 22965TIP3 H225470 11.718 0.908 3.157 -0.4472 -0.4117 -0.0121 22966TIP3 OH225471 2.317 1.554 9.028 0.7605 -0.1781 0.2529 22966TIP3 H125472 2.366 1.529 8.950 1.5226 0.6043 0.4669 22966TIP3 H225473 2.308 1.473 9.078 2.1086 -0.2968 0.3409 22967TIP3 OH225474 4.422 6.116 11.085 0.4565 -0.2800 -0.7994 22967TIP3 H125475 4.374 6.168 11.021 1.0138 -0.7826 -1.6502 22967TIP3 H225476 4.398 6.153 11.169 1.5090 1.9507 -1.4142 22968TIP3 OH225477 6.762 3.596 9.752 0.2666 -0.1656 0.0812 22968TIP3 H125478 6.731 3.642 9.830 0.7278 1.0074 -0.4093 22968TIP3 H225479 6.853 3.574 9.771 0.4321 0.2746 -0.1774 22969TIP3 OH225480 2.859 0.378 12.683 0.1081 0.8409 0.0767 22969TIP3 H125481 2.900 0.399 12.599 -1.4208 0.7347 -0.7265 22969TIP3 H225482 2.831 0.462 12.718 0.3695 0.8433 0.2806 22970TIP3 OH225483 9.525 6.073 2.237 -0.5118 0.2271 -0.3514 22970TIP3 H125484 9.562 6.144 2.185 0.7041 0.6446 1.0143 22970TIP3 H225485 9.573 5.995 2.210 -0.5842 0.2590 -0.5685 22971TIP3 OH225486 3.382 7.402 3.700 -0.6873 0.4866 0.4816 22971TIP3 H125487 3.313 7.465 3.680 -0.6574 0.2158 -0.5026 22971TIP3 H225488 3.401 7.417 3.793 -3.9306 -1.1953 1.6022 22972TIP3 OH225489 10.237 9.277 4.791 0.5366 -0.2871 -0.0560 22972TIP3 H125490 10.313 9.234 4.752 -0.5637 -1.2547 -1.2661 22972TIP3 H225491 10.256 9.370 4.784 1.3044 -0.4953 -0.9994 22973TIP3 OH225492 6.586 1.458 3.934 0.0096 -0.0504 -0.1027 22973TIP3 H125493 6.538 1.522 3.987 1.5042 -0.0954 1.3650 22973TIP3 H225494 6.643 1.511 3.879 0.2614 -0.0695 0.1369 22974TIP3 OH225495 4.013 3.290 12.352 -0.1028 -0.0155 0.5359 22974TIP3 H125496 3.975 3.250 12.273 1.3738 0.3569 -0.4068 22974TIP3 H225497 3.979 3.380 12.351 -0.4705 -0.1524 0.5903 22975TIP3 OH225498 5.412 2.518 12.054 -0.2262 0.1366 0.8016 22975TIP3 H125499 5.435 2.428 12.078 0.8017 0.5109 1.2883 22975TIP3 H225500 5.467 2.573 12.111 -0.4736 1.0649 0.1686 22976TIP3 OH225501 5.687 3.123 0.220 -0.0302 0.1301 -0.1508 22976TIP3 H125502 5.775 3.087 0.222 0.6702 1.8067 0.5541 22976TIP3 H225503 5.639 3.073 0.287 0.3011 -0.9548 -0.7136 22977TIP3 OH225504 4.461 6.609 9.512 -0.1725 0.1842 0.2017 22977TIP3 H125505 4.421 6.617 9.425 0.2740 1.7050 0.0996 22977TIP3 H225506 4.386 6.609 9.572 -0.4859 -0.9333 -0.1712 22978TIP3 OH225507 4.134 9.152 1.571 0.2725 0.1494 -0.0849 22978TIP3 H125508 4.195 9.162 1.645 -0.1839 1.4448 0.1255 22978TIP3 H225509 4.058 9.204 1.595 0.6999 1.8421 -2.1141 22979TIP3 OH225510 8.992 4.660 0.088 0.3082 -0.2667 0.0012 22979TIP3 H125511 9.031 4.734 0.041 1.3106 -1.0530 -0.4598 22979TIP3 H225512 8.989 4.688 0.179 -0.1749 0.6794 -0.2917 22980TIP3 OH225513 10.130 10.077 1.663 -0.1233 0.3041 -0.4024 22980TIP3 H125514 10.090 10.009 1.717 -4.8459 3.0002 0.0159 22980TIP3 H225515 10.179 10.131 1.726 -2.9712 1.6219 0.8607 22981TIP3 OH225516 10.703 9.918 11.778 -0.1461 0.5441 0.0403 22981TIP3 H125517 10.790 9.925 11.740 -0.2537 2.3452 0.0492 22981TIP3 H225518 10.656 9.995 11.747 -0.8228 1.1373 2.3249 22982TIP3 OH225519 9.905 8.733 2.879 0.1569 0.3736 0.5744 22982TIP3 H125520 9.818 8.696 2.896 -0.8283 2.7359 0.9920 22982TIP3 H225521 9.918 8.720 2.785 -1.8695 2.2821 -0.0703 22983TIP3 OH225522 7.474 10.412 11.033 0.1563 -0.1323 0.1610 22983TIP3 H125523 7.500 10.336 11.086 0.6466 0.9691 1.5674 22983TIP3 H225524 7.500 10.389 10.944 1.0774 -1.2692 0.6925 22984TIP3 OH225525 3.394 1.731 0.645 -0.6998 -0.0693 -0.3093 22984TIP3 H125526 3.350 1.685 0.717 0.2965 0.8698 0.9435 22984TIP3 H225527 3.486 1.703 0.652 -0.4491 0.6327 -0.7046 22985TIP3 OH225528 5.211 0.696 9.136 0.3613 0.5480 -0.3043 22985TIP3 H125529 5.117 0.703 9.123 -0.0166 1.3667 2.3928 22985TIP3 H225530 5.225 0.606 9.164 0.4712 0.3215 -1.0477 22986TIP3 OH225531 4.967 3.795 3.063 -0.2991 0.5683 -0.9060 22986TIP3 H125532 4.943 3.753 3.145 0.7221 -1.1179 -1.4096 22986TIP3 H225533 4.910 3.872 3.057 -0.8364 0.3615 1.0406 22987TIP3 OH225534 7.089 10.544 11.157 0.2493 -0.2619 -0.7104 22987TIP3 H125535 7.158 10.519 11.094 0.1843 0.4120 -1.0580 22987TIP3 H225536 7.024 10.590 11.104 1.0477 1.9385 0.1304 22988TIP3 OH225537 10.066 9.876 0.046 0.2087 -0.1781 -0.0485 22988TIP3 H125538 10.056 9.840 0.134 2.1810 0.5079 0.5044 22988TIP3 H225539 10.137 9.940 0.053 0.8104 -0.4981 -2.2472 22989TIP3 OH225540 5.872 5.480 9.682 -0.0179 0.2223 0.1895 22989TIP3 H125541 5.833 5.556 9.640 -0.1749 -0.9871 -1.9720 22989TIP3 H225542 5.826 5.472 9.766 0.4767 2.8419 0.8014 22990TIP3 OH225543 6.890 10.301 1.060 0.0759 -0.1766 0.5436 22990TIP3 H125544 6.889 10.329 1.151 -0.5204 0.4119 0.3689 22990TIP3 H225545 6.926 10.376 1.012 -1.0654 0.1312 0.1246 22991TIP3 OH225546 11.124 10.108 10.004 0.3723 0.0332 -0.6297 22991TIP3 H125547 11.193 10.042 10.014 2.3142 1.9254 -1.0073 22991TIP3 H225548 11.136 10.143 9.916 -1.9498 -0.4635 -1.2224 22992TIP3 OH225549 10.861 7.405 0.197 -0.0897 -0.4520 -0.1031 22992TIP3 H125550 10.910 7.329 0.164 0.3805 0.2449 -1.0705 22992TIP3 H225551 10.805 7.430 0.124 -0.2205 0.1483 0.1962 22993TIP3 OH225552 7.137 1.307 11.347 0.4489 0.1798 0.1981 22993TIP3 H125553 7.121 1.393 11.307 1.4793 -0.1354 -0.9187 22993TIP3 H225554 7.127 1.323 11.441 -0.0802 1.3649 -0.0429 22994TIP3 OH225555 2.409 5.540 0.966 0.3871 -0.4486 0.0270 22994TIP3 H125556 2.365 5.499 1.041 0.3302 1.0074 0.8424 22994TIP3 H225557 2.493 5.571 1.001 0.0450 0.9143 -0.2777 22995TIP3 OH225558 10.397 9.981 4.106 0.1350 -0.6115 -0.6567 22995TIP3 H125559 10.315 10.029 4.118 0.7699 0.2457 0.4357 22995TIP3 H225560 10.438 10.020 4.029 1.5788 2.0749 1.3144 22996TIP3 OH225561 1.949 1.130 1.960 0.3243 0.5232 0.6412 22996TIP3 H125562 1.910 1.050 1.925 1.9208 -0.4948 1.0621 22996TIP3 H225563 1.907 1.200 1.912 0.0868 -0.6567 -0.9559 22997TIP3 OH225564 9.747 2.824 1.457 -0.1465 0.0437 0.3372 22997TIP3 H125565 9.665 2.827 1.506 -0.7084 1.9565 -0.6280 22997TIP3 H225566 9.814 2.809 1.525 -0.9600 1.9957 1.6711 22998TIP3 OH225567 4.380 4.731 9.417 -0.0928 0.0840 -0.1170 22998TIP3 H125568 4.323 4.654 9.421 0.8551 -0.6147 0.2574 22998TIP3 H225569 4.334 4.797 9.468 -0.1774 -0.7385 0.8950 22999TIP3 OH225570 7.935 5.340 3.305 -0.2173 0.3954 -0.1959 22999TIP3 H125571 7.893 5.295 3.379 1.2070 -0.9855 -0.1773 22999TIP3 H225572 7.945 5.272 3.238 2.3538 0.5020 -0.0277 23000TIP3 OH225573 8.169 2.556 3.285 -0.2502 -0.2002 0.0103 23000TIP3 H125574 8.213 2.517 3.360 -0.7305 -0.3188 0.2307 23000TIP3 H225575 8.122 2.483 3.244 0.9176 -0.3852 -1.0765 23001TIP3 OH225576 8.267 2.766 10.665 -0.1935 0.5360 0.5204 23001TIP3 H125577 8.251 2.736 10.755 1.9413 1.2820 1.1942 23001TIP3 H225578 8.192 2.821 10.645 0.0856 1.7292 2.5000 23002TIP3 OH225579 4.592 1.702 11.493 0.1643 0.5590 0.9488 23002TIP3 H125580 4.561 1.625 11.541 1.9935 -0.4878 0.5411 23002TIP3 H225581 4.514 1.757 11.485 -1.2606 -1.3139 1.0901 23003TIP3 OH225582 5.778 10.018 3.350 -0.1088 -0.3640 0.6042 23003TIP3 H125583 5.707 10.062 3.303 -0.1657 -0.8709 0.1985 23003TIP3 H225584 5.750 10.018 3.442 -0.4666 -0.2464 0.4966 23004TIP3 OH225585 4.095 8.447 4.822 1.1498 0.5026 0.6310 23004TIP3 H125586 4.152 8.524 4.819 -0.9350 2.2274 1.7583 23004TIP3 H225587 4.086 8.428 4.916 1.6675 -1.1911 0.3663 23005TIP3 OH225588 10.946 9.275 1.137 -0.2064 -0.0497 0.3530 23005TIP3 H125589 10.857 9.272 1.101 -0.3707 -0.5092 0.7903 23005TIP3 H225590 10.967 9.184 1.157 1.5237 -0.3909 -2.5132 23006TIP3 OH225591 0.818 4.754 10.315 -0.0131 0.4886 0.0072 23006TIP3 H125592 0.859 4.671 10.289 0.7697 0.3837 1.5121 23006TIP3 H225593 0.890 4.817 10.318 -0.3758 0.8986 0.2314 23007TIP3 OH225594 7.095 6.669 9.360 0.0998 0.2154 0.0647 23007TIP3 H125595 7.099 6.758 9.395 0.1926 0.4511 -0.5162 23007TIP3 H225596 7.158 6.619 9.412 0.0822 0.5057 0.3600 23008TIP3 OH225597 6.215 1.898 10.699 -0.3531 0.1256 0.6009 23008TIP3 H125598 6.183 1.853 10.621 0.1977 0.4460 0.1822 23008TIP3 H225599 6.306 1.920 10.679 0.2883 -1.1390 1.9312 23009TIP3 OH225600 1.313 5.547 4.700 0.6516 -0.3369 -0.1189 23009TIP3 H125601 1.225 5.579 4.677 0.5384 1.4710 2.3533 23009TIP3 H225602 1.363 5.626 4.720 2.1312 -1.4488 0.8180 23010TIP3 OH225603 0.073 6.439 9.991 0.7155 -0.4411 -0.6538 23010TIP3 H125604 0.109 6.493 10.062 -0.8190 1.4116 -1.2039 23010TIP3 H225605 0.079 6.494 9.913 -1.2968 -0.8600 -1.1595 23011TIP3 OH225606 0.616 1.694 3.032 0.1661 -0.0132 -0.0271 23011TIP3 H125607 0.652 1.634 3.098 0.3120 1.3484 1.1772 23011TIP3 H225608 0.637 1.652 2.949 0.4890 -1.5104 0.7605 23012TIP3 OH225609 7.124 8.032 10.573 -0.4543 0.4452 -0.1139 23012TIP3 H125610 7.076 8.078 10.641 -0.1614 0.8017 -0.1403 23012TIP3 H225611 7.119 7.940 10.597 -3.0826 0.1992 -1.3385 23013TIP3 OH225612 5.052 3.403 0.661 -0.2020 0.1295 1.1824 23013TIP3 H125613 5.137 3.365 0.684 0.7472 1.1630 -0.3823 23013TIP3 H225614 5.033 3.465 0.731 0.3682 -0.0486 1.5028 23014TIP3 OH225615 8.228 9.964 3.596 -0.4543 -0.1819 -0.5218 23014TIP3 H125616 8.220 9.898 3.527 0.4596 -0.0089 -0.8037 23014TIP3 H225617 8.300 10.020 3.568 -1.6295 1.3592 -0.6192 23015TIP3 OH225618 6.920 8.476 8.829 0.3265 -0.3337 0.2948 23015TIP3 H125619 6.995 8.460 8.771 0.4688 -0.3521 0.4845 23015TIP3 H225620 6.913 8.571 8.834 0.0011 -0.3313 -0.1565 23016TIP3 OH225621 11.709 9.845 3.645 -0.2383 -0.1875 0.2297 23016TIP3 H125622 11.754 9.778 3.594 0.9491 0.7155 0.0510 23016TIP3 H225623 11.629 9.863 3.595 -0.1775 -0.8931 -0.1325 23017TIP3 OH225624 1.660 0.377 3.687 -0.3955 0.8122 0.2396 23017TIP3 H125625 1.709 0.438 3.631 -0.1045 -1.0884 -1.7198 23017TIP3 H225626 1.574 0.371 3.646 -0.5324 0.1618 0.6135 23018TIP3 OH225627 11.900 8.276 2.141 0.1913 -0.3696 0.3769 23018TIP3 H125628 11.944 8.311 2.064 0.4853 -1.9909 -0.2280 23018TIP3 H225629 11.808 8.273 2.117 0.1297 0.2227 0.5308 23019TIP3 OH225630 5.258 3.312 2.343 0.2383 0.7447 0.4114 23019TIP3 H125631 5.329 3.251 2.322 -0.9266 -0.0760 -1.4906 23019TIP3 H225632 5.266 3.382 2.279 -1.1070 0.2124 -0.3920 23020TIP3 OH225633 11.723 3.180 2.831 -0.0437 0.2996 0.3496 23020TIP3 H125634 11.742 3.204 2.741 -0.8402 0.2134 0.1498 23020TIP3 H225635 11.758 3.092 2.841 -1.0042 -0.1662 -0.2473 23021TIP3 OH225636 7.396 2.237 0.246 -0.0173 0.0815 -0.5627 23021TIP3 H125637 7.377 2.304 0.180 1.4769 0.0147 -1.1026 23021TIP3 H225638 7.474 2.269 0.291 -1.1600 0.2360 1.3793 23022TIP3 OH225639 4.219 1.322 1.744 0.1080 0.4181 0.5878 23022TIP3 H125640 4.274 1.347 1.669 -2.9081 1.9778 -1.2708 23022TIP3 H225641 4.268 1.353 1.821 2.2723 0.7754 -0.8435 23023TIP3 OH225642 1.352 5.498 1.624 -0.3026 -0.6127 -0.1699 23023TIP3 H125643 1.423 5.436 1.638 0.7978 0.1861 -1.9312 23023TIP3 H225644 1.394 5.575 1.586 -1.8797 0.5434 0.3248 23024TIP3 OH225645 5.744 0.871 10.445 -0.3159 -0.1928 0.5258 23024TIP3 H125646 5.770 0.784 10.476 -1.8375 -0.2005 1.9319 23024TIP3 H225647 5.703 0.855 10.360 0.3944 -0.6832 0.2576 23025TIP3 OH225648 11.235 10.123 12.400 -0.0327 -0.6447 -0.2579 23025TIP3 H125649 11.139 10.130 12.394 -0.2068 -1.2624 1.2937 23025TIP3 H225650 11.265 10.214 12.403 -0.7659 -0.4137 1.2772 23026TIP3 OH225651 2.218 10.470 1.254 0.4014 -0.4798 0.1869 23026TIP3 H125652 2.256 10.469 1.342 3.9147 1.0871 -1.1226 23026TIP3 H225653 2.262 10.398 1.209 -0.0805 -0.2166 -0.7148 23027TIP3 OH225654 5.933 0.779 12.653 -0.3959 0.0094 0.0898 23027TIP3 H125655 5.995 0.817 12.591 0.0423 -0.4479 0.2388 23027TIP3 H225656 5.976 0.786 12.738 0.3909 -2.1860 -0.0599 23028TIP3 OH225657 5.415 8.578 4.368 -0.5860 -0.0620 -0.4430 23028TIP3 H125658 5.420 8.505 4.307 -2.4641 1.0490 -2.0512 23028TIP3 H225659 5.412 8.537 4.454 1.5632 -1.6997 -1.0515 23029TIP3 OH225660 4.702 1.692 4.256 0.3336 0.3488 -0.2777 23029TIP3 H125661 4.783 1.730 4.221 -0.1680 0.9821 -0.7891 23029TIP3 H225662 4.679 1.749 4.330 1.2469 -0.8281 0.9716 23030TIP3 OH225663 2.600 1.484 1.525 -0.3955 0.6825 -0.4260 23030TIP3 H125664 2.589 1.575 1.551 -1.1968 0.5422 -0.2162 23030TIP3 H225665 2.511 1.448 1.529 -0.2257 0.1396 -1.4232 23031TIP3 OH225666 8.089 4.892 0.842 0.2463 0.3456 -0.4230 23031TIP3 H125667 8.095 4.988 0.845 -2.4351 0.5587 1.0856 23031TIP3 H225668 8.115 4.864 0.930 0.5412 -0.2798 -0.7058 23032TIP3 OH225669 2.613 3.163 2.053 -0.5106 -0.4117 0.0584 23032TIP3 H125670 2.538 3.125 2.006 -0.2924 -0.2874 -0.3930 23032TIP3 H225671 2.657 3.217 1.988 -0.1489 -0.3131 0.3841 23033TIP3 OH225672 9.424 11.455 1.909 -0.2427 -0.1058 0.6854 23033TIP3 H125673 9.398 11.509 1.835 -1.5629 -0.9567 0.4978 23033TIP3 H225674 9.345 11.447 1.962 0.3139 -0.6684 1.4542 23034TIP3 OH225675 8.212 7.363 3.686 -0.7105 -0.4798 -0.5067 23034TIP3 H125676 8.283 7.345 3.747 -1.5417 0.4459 0.7908 23034TIP3 H225677 8.156 7.285 3.689 -0.2575 -0.8192 -0.8109 23035TIP3 OH225678 6.579 3.102 12.012 0.1301 -0.3987 -0.6891 23035TIP3 H125679 6.514 3.049 12.059 -1.4854 1.2610 -0.9556 23035TIP3 H225680 6.639 3.132 12.081 -0.1223 -0.8891 -0.2453 23036TIP3 OH225681 5.489 0.328 1.943 -0.2966 -0.0298 0.3199 23036TIP3 H125682 5.463 0.408 1.898 -1.4972 -0.3664 0.3668 23036TIP3 H225683 5.451 0.336 2.030 2.4891 0.8797 1.5776 23037TIP3 OH225684 2.475 11.363 8.223 0.5543 -0.1388 0.1267 23037TIP3 H125685 2.449 11.292 8.164 -1.6268 2.2850 -2.0827 23037TIP3 H225686 2.566 11.381 8.200 0.8286 -1.5275 0.0374 23038TIP3 OH225687 3.989 8.495 11.156 0.3045 0.2654 -0.4122 23038TIP3 H125688 3.991 8.516 11.249 -3.1662 2.0061 -0.5484 23038TIP3 H225689 4.065 8.540 11.119 2.5742 -1.5995 1.6450 23039TIP3 OH225690 10.444 2.686 11.721 1.0457 -0.2042 0.9336 23039TIP3 H125691 10.478 2.650 11.638 -1.9947 0.4828 -0.7553 23039TIP3 H225692 10.420 2.609 11.772 0.2216 -0.6678 -0.1082 23040TIP3 OH225693 2.216 5.217 0.079 0.4942 -0.0458 0.4493 23040TIP3 H125694 2.150 5.272 0.037 -0.0385 -0.9279 0.1245 23040TIP3 H225695 2.281 5.280 0.112 0.5731 0.7035 -1.0605 23041TIP3 OH225696 5.310 10.571 11.199 -0.6060 -0.2697 0.8521 23041TIP3 H125697 5.266 10.490 11.225 -0.8302 -0.3260 0.3070 23041TIP3 H225698 5.360 10.547 11.121 -2.6984 0.6897 -0.8834 23042TIP3 OH225699 8.554 6.293 12.719 0.1516 0.2286 -0.4035 23042TIP3 H125700 8.639 6.310 12.761 -0.5797 -0.5540 1.5244 23042TIP3 H225701 8.492 6.341 12.774 -0.4857 3.0117 -3.2784 23043TIP3 OH225702 11.180 10.219 1.754 -0.1390 0.1036 0.3470 23043TIP3 H125703 11.147 10.129 1.753 1.2388 -0.4599 1.6616 23043TIP3 H225704 11.261 10.215 1.703 0.1978 0.4816 0.8430 23044TIP3 OH225705 6.667 4.478 9.141 -0.6732 0.4501 -0.4860 23044TIP3 H125706 6.712 4.396 9.161 2.1368 2.0426 0.4482 23044TIP3 H225707 6.673 4.486 9.046 3.2012 1.5089 -0.3529 23045TIP3 OH225708 11.005 8.726 11.895 0.2865 -0.5256 0.7116 23045TIP3 H125709 10.930 8.783 11.879 -1.8250 -2.7455 2.0741 23045TIP3 H225710 11.080 8.775 11.861 -2.0091 0.7253 -3.1844 23046TIP3 OH225711 1.027 3.085 3.573 -0.1690 0.2143 -0.1916 23046TIP3 H125712 0.988 3.021 3.632 -2.0110 0.1191 -1.3973 23046TIP3 H225713 1.098 3.038 3.529 2.2856 0.7324 2.9192 23047TIP3 OH225714 0.856 1.504 12.590 0.4972 0.2911 -0.3928 23047TIP3 H125715 0.766 1.482 12.615 -0.2225 1.5959 -1.6389 23047TIP3 H225716 0.892 1.548 12.666 -0.6299 1.5322 -0.5278 23048TIP3 OH225717 5.513 6.473 1.593 0.8517 0.1020 -0.6968 23048TIP3 H125718 5.597 6.488 1.637 -0.0102 -0.8387 1.3975 23048TIP3 H225719 5.476 6.560 1.581 0.4297 0.3965 2.0115 23049TIP3 OH225720 2.812 6.044 12.177 -0.2594 -0.0878 -0.5324 23049TIP3 H125721 2.878 6.026 12.244 -0.5594 2.7384 0.6817 23049TIP3 H225722 2.738 5.989 12.202 -0.6411 1.4041 2.0280 23050TIP3 OH225723 3.297 8.839 3.611 0.4661 -0.2761 -0.2859 23050TIP3 H125724 3.306 8.765 3.551 -0.1549 -0.1766 -0.5117 23050TIP3 H225725 3.216 8.882 3.583 -1.2367 -1.6310 2.1559 23051TIP3 OH225726 5.021 2.747 7.976 0.6436 0.1968 0.0712 23051TIP3 H125727 5.042 2.837 8.001 3.8269 0.0884 -1.7236 23051TIP3 H225728 5.100 2.715 7.933 -1.6834 -2.1706 -2.9051 23052TIP3 OH225729 9.280 0.987 0.005 0.4939 -0.3399 0.0747 23052TIP3 H125730 9.210 0.967 -0.058 0.5988 -0.1906 -0.0907 23052TIP3 H225731 9.234 1.028 0.079 0.4269 -0.0792 -0.1111 23053TIP3 OH225732 4.240 10.762 11.614 -0.4918 -0.2893 -0.6612 23053TIP3 H125733 4.284 10.819 11.550 -0.1400 -1.2195 -1.2639 23053TIP3 H225734 4.310 10.709 11.651 -0.5090 1.0047 1.3598 23054TIP3 OH225735 2.606 2.903 0.695 -0.3624 0.5694 -0.1636 23054TIP3 H125736 2.585 2.812 0.715 -3.2912 1.0143 -0.6834 23054TIP3 H225737 2.577 2.952 0.772 -0.3759 1.1961 -0.5587 23055TIP3 OH225738 9.387 1.975 2.401 -0.1968 0.4037 0.6079 23055TIP3 H125739 9.437 1.960 2.321 -0.6693 2.2165 -0.0744 23055TIP3 H225740 9.452 1.998 2.466 0.0122 1.2498 0.1163 23056TIP3 OH225741 11.842 2.249 8.348 0.3000 -0.3294 0.1211 23056TIP3 H125742 11.936 2.266 8.337 0.2628 -1.3223 -2.5876 23056TIP3 H225743 11.836 2.159 8.379 0.2199 -0.0354 0.9966 23057TIP3 OH225744 8.037 8.254 12.689 -0.1128 -0.4592 -0.2638 23057TIP3 H125745 8.132 8.265 12.699 -0.4012 1.9281 0.5622 23057TIP3 H225746 8.020 8.278 12.598 -0.2376 2.8915 0.4952 23058TIP3 OH225747 1.123 4.455 9.421 0.0446 -0.3752 0.2629 23058TIP3 H125748 1.199 4.447 9.478 0.6826 -1.5452 -0.6859 23058TIP3 H225749 1.056 4.497 9.475 1.0738 -0.1446 1.3990 23059TIP3 OH225750 11.764 7.765 8.842 -0.3057 -0.1948 0.7403 23059TIP3 H125751 11.845 7.797 8.881 0.0313 -0.6837 0.4533 23059TIP3 H225752 11.695 7.797 8.900 0.2174 -1.4557 2.1059 23060TIP3 OH225753 10.446 3.443 11.096 0.3545 -0.2904 0.6815 23060TIP3 H125754 10.451 3.391 11.176 -0.5739 -0.6550 0.5154 23060TIP3 H225755 10.519 3.504 11.102 3.9776 -4.0150 -0.8673 23061TIP3 OH225756 3.690 7.638 0.715 0.0274 -0.2584 -0.5332 23061TIP3 H125757 3.667 7.728 0.693 -0.5557 -0.8549 -2.5845 23061TIP3 H225758 3.639 7.618 0.794 -1.4487 0.5483 -1.2607 23062TIP3 OH225759 8.631 11.232 10.762 -0.2388 0.3305 0.1565 23062TIP3 H125760 8.541 11.241 10.794 -0.3821 -1.2558 0.2778 23062TIP3 H225761 8.636 11.142 10.729 1.1027 0.6252 -0.5243 23063TIP3 OH225762 4.175 1.054 1.670 0.1386 0.5694 -0.3768 23063TIP3 H125763 4.258 1.014 1.698 -0.8874 -0.7248 0.9434 23063TIP3 H225764 4.173 1.138 1.714 -0.7363 -0.7974 2.4346 23064TIP3 OH225765 8.004 4.282 3.787 -0.0192 0.1744 0.0635 23064TIP3 H125766 7.969 4.371 3.784 2.7884 1.3768 0.0115 23064TIP3 H225767 7.989 4.253 3.877 0.5426 1.3917 0.5746 23065TIP3 OH225768 7.606 8.113 11.559 -0.0857 -0.2420 -0.5767 23065TIP3 H125769 7.564 8.119 11.644 1.2637 0.4430 0.0616 23065TIP3 H225770 7.606 8.019 11.539 -0.7313 -0.3705 0.0065 23066TIP3 OH225771 11.545 11.439 12.974 -0.2403 0.3858 -0.3354 23066TIP3 H125772 11.457 11.402 12.970 -0.7791 1.5666 -0.1580 23066TIP3 H225773 11.565 11.465 12.884 -0.7830 1.6186 -0.1251 23067TIP3 OH225774 5.183 4.600 11.984 0.3205 0.4964 -0.2952 23067TIP3 H125775 5.179 4.505 11.990 0.5006 0.5073 0.0270 23067TIP3 H225776 5.092 4.629 11.989 0.1141 0.2597 -1.9913 23068TIP3 OH225777 1.670 10.510 11.266 -0.2751 0.0850 0.4410 23068TIP3 H125778 1.677 10.598 11.302 0.3378 1.1261 -2.0120 23068TIP3 H225779 1.605 10.466 11.321 -1.6208 2.5157 0.8993 23069TIP3 OH225780 8.384 11.845 11.393 0.3517 0.0207 -0.3491 23069TIP3 H125781 8.317 11.875 11.331 1.1204 2.1559 -0.2498 23069TIP3 H225782 8.352 11.872 11.478 1.0523 0.5428 -0.2400 23070TIP3 OH225783 7.735 9.646 11.918 0.1550 -0.0303 0.0589 23070TIP3 H125784 7.761 9.553 11.915 1.0206 0.2146 -1.6685 23070TIP3 H225785 7.674 9.655 11.844 -1.6201 0.3493 1.5007 23071TIP3 OH225786 9.039 5.210 2.299 0.4258 -0.0294 0.1500 23071TIP3 H125787 8.973 5.183 2.363 -1.5620 0.0780 -1.7512 23071TIP3 H225788 9.012 5.168 2.218 0.9757 2.4210 -1.4033 23072TIP3 OH225789 6.284 1.157 9.527 0.0442 -0.3837 -0.6813 23072TIP3 H125790 6.237 1.191 9.603 1.3554 -2.5911 1.2077 23072TIP3 H225791 6.372 1.192 9.536 1.3413 -3.6871 1.1330 23073TIP3 OH225792 7.042 7.064 9.725 0.0114 0.0205 -0.2828 23073TIP3 H125793 7.035 7.157 9.705 -0.1152 0.7626 2.7718 23073TIP3 H225794 7.098 7.028 9.655 0.2215 2.3938 -1.4121 23074TIP3 OH225795 6.552 8.825 8.163 0.1995 0.0516 0.0801 23074TIP3 H125796 6.479 8.765 8.151 -0.8105 1.0345 1.1334 23074TIP3 H225797 6.610 8.780 8.225 0.2222 -0.4809 -0.3169 23075TIP3 OH225798 6.926 1.744 10.062 -0.0842 0.8209 0.2145 23075TIP3 H125799 6.901 1.677 10.126 -0.4395 -0.1329 -0.8820 23075TIP3 H225800 6.844 1.788 10.040 -0.3251 -0.1726 -1.0107 23076TIP3 OH225801 2.140 10.140 12.402 0.4518 -0.0198 0.0476 23076TIP3 H125802 2.124 10.046 12.393 -1.7058 0.1305 1.6158 23076TIP3 H225803 2.059 10.174 12.440 0.7934 2.6516 -1.3930 23077TIP3 OH225804 3.265 2.643 3.175 -0.1565 0.1665 -0.3674 23077TIP3 H125805 3.203 2.597 3.118 0.9343 -0.2586 -1.2554 23077TIP3 H225806 3.214 2.664 3.254 -1.6232 0.4758 -1.3438 23078TIP3 OH225807 9.791 10.997 9.298 -0.0035 -0.1912 -0.1643 23078TIP3 H125808 9.820 10.943 9.372 0.8845 -0.8450 -0.9591 23078TIP3 H225809 9.697 10.979 9.291 0.2084 -1.3703 -0.1901 23079TIP3 OH225810 4.867 1.497 3.937 0.5105 -0.5610 0.4886 23079TIP3 H125811 4.920 1.446 3.998 -0.7665 -3.0739 -0.3774 23079TIP3 H225812 4.931 1.550 3.889 1.7031 0.1769 2.7378 23080TIP3 OH225813 9.270 2.314 3.152 0.1215 0.2867 0.4574 23080TIP3 H125814 9.258 2.368 3.074 1.2891 2.1429 1.4861 23080TIP3 H225815 9.207 2.348 3.215 1.8342 1.5349 1.6039 23081TIP3 OH225816 1.831 3.954 4.427 -0.2140 -0.3537 0.1483 23081TIP3 H125817 1.843 3.913 4.341 -1.9082 0.6286 -0.6043 23081TIP3 H225818 1.838 4.048 4.409 3.0307 -0.1559 1.7342 23082TIP3 OH225819 8.091 0.663 1.328 -0.2825 0.0059 -0.1640 23082TIP3 H125820 8.146 0.608 1.383 0.2327 2.0103 1.4195 23082TIP3 H225821 8.036 0.601 1.280 0.7444 -1.8902 1.0053 23083TIP3 OH225822 8.010 1.748 12.067 -0.3539 0.4232 -0.4816 23083TIP3 H125823 8.049 1.747 12.154 -0.1855 1.7409 -0.5247 23083TIP3 H225824 7.953 1.672 12.065 -1.6443 1.2812 1.3768 23084TIP3 OH225825 0.803 2.241 3.782 0.6998 -0.6518 -0.0795 23084TIP3 H125826 0.741 2.240 3.709 1.7753 1.6712 -1.1315 23084TIP3 H225827 0.750 2.266 3.857 0.1156 0.0962 -0.7232 23085TIP3 OH225828 10.687 11.647 0.824 0.5064 -0.8021 0.2079 23085TIP3 H125829 10.640 11.619 0.745 -0.3891 0.6849 0.1854 23085TIP3 H225830 10.653 11.590 0.893 -0.0247 -0.9311 -0.1531 23086TIP3 OH225831 5.054 9.508 10.287 -0.0115 0.2920 0.5755 23086TIP3 H125832 4.988 9.468 10.230 0.2569 -1.9880 1.7610 23086TIP3 H225833 5.010 9.585 10.323 -1.4237 -0.2106 0.0130 23087TIP3 OH225834 7.998 1.265 12.039 -0.2833 -0.6115 1.0960 23087TIP3 H125835 7.939 1.205 12.086 -0.5421 0.1740 1.8032 23087TIP3 H225836 8.084 1.248 12.076 -0.2486 -0.9730 0.8572 23088TIP3 OH225837 10.730 1.148 2.214 0.2223 -0.3550 -0.5892 23088TIP3 H125838 10.659 1.100 2.172 0.3544 -0.2736 -0.9033 23088TIP3 H225839 10.747 1.222 2.156 -0.0392 0.1265 -0.0692 23089TIP3 OH225840 1.393 10.719 12.693 0.2660 0.1740 -0.1790 23089TIP3 H125841 1.361 10.754 12.776 1.7527 1.3829 -0.0829 23089TIP3 H225842 1.466 10.662 12.718 0.2509 -0.0366 -0.6032 23090TIP3 OH225843 0.902 10.065 9.751 -0.0761 -0.4551 -0.1459 23090TIP3 H125844 0.864 10.031 9.832 -1.0211 -1.1386 -0.8562 23090TIP3 H225845 0.929 10.154 9.772 -1.1626 -0.2978 0.6629 23091TIP3 OH225846 8.799 8.465 12.719 -0.1136 -0.4346 0.2450 23091TIP3 H125847 8.842 8.380 12.709 0.1105 -0.1863 -1.1604 23091TIP3 H225848 8.870 8.526 12.739 0.0549 -0.2332 -0.8798 23092TIP3 OH225849 1.956 2.176 9.595 0.0428 0.1879 0.1744 23092TIP3 H125850 2.001 2.108 9.646 0.5815 -0.8849 -1.6115 23092TIP3 H225851 1.873 2.135 9.569 -1.0309 1.3528 1.5743 23093TIP3 OH225852 7.455 9.508 8.643 -0.4083 -0.6384 0.2223 23093TIP3 H125853 7.493 9.522 8.556 0.8661 3.3878 1.2257 23093TIP3 H225854 7.361 9.524 8.631 -0.1097 0.8719 -0.2856 23094TIP3 OH225855 5.575 1.730 3.537 0.0823 0.7814 0.4948 23094TIP3 H125856 5.577 1.654 3.479 0.4029 1.1929 -0.0440 23094TIP3 H225857 5.574 1.694 3.626 -0.5890 0.1417 0.2312 23095TIP3 OH225858 0.922 7.159 3.511 -0.0812 0.4340 -0.9173 23095TIP3 H125859 0.966 7.086 3.466 1.4233 -0.3041 1.5506 23095TIP3 H225860 0.861 7.117 3.571 2.4926 0.8849 2.3031 23096TIP3 OH225861 7.068 11.805 2.483 0.7580 0.1632 -0.3062 23096TIP3 H125862 7.113 11.857 2.416 -0.0727 -0.7611 -1.6319 23096TIP3 H225863 7.121 11.726 2.490 0.8887 0.2959 0.1999 23097TIP3 OH225864 9.803 2.013 11.842 0.3073 -0.1698 0.0413 23097TIP3 H125865 9.825 1.921 11.833 -0.8558 -0.6146 1.4784 23097TIP3 H225866 9.835 2.053 11.761 -0.5290 -2.0883 -1.3044 23098TIP3 OH225867 3.233 10.616 11.128 -0.2863 0.1524 -0.3161 23098TIP3 H125868 3.291 10.553 11.084 -0.3506 0.0872 -0.3066 23098TIP3 H225869 3.279 10.699 11.120 -0.5466 0.2383 -0.9862 23099TIP3 OH225870 9.990 11.723 11.243 0.4922 -0.1935 0.1050 23099TIP3 H125871 9.920 11.673 11.286 0.7070 -0.0255 0.6519 23099TIP3 H225872 9.968 11.815 11.260 0.6388 -0.1286 -0.0535 23100TIP3 OH225873 5.925 5.722 3.337 0.1919 -0.2819 0.6012 23100TIP3 H125874 6.003 5.667 3.343 0.1718 -0.5494 -1.0612 23100TIP3 H225875 5.852 5.661 3.337 0.1156 -0.1975 -0.2477 23101TIP3 OH225876 5.906 10.901 1.189 -0.2851 -0.0276 0.2010 23101TIP3 H125877 5.986 10.877 1.236 0.0791 -1.1883 -0.9366 23101TIP3 H225878 5.935 10.921 1.101 -1.0218 1.6268 0.3073 23102TIP3 OH225879 7.177 1.177 0.312 0.6170 0.5908 1.0027 23102TIP3 H125880 7.239 1.247 0.290 1.4287 -0.9883 -2.4494 23102TIP3 H225881 7.230 1.111 0.356 1.0915 0.0404 -0.3160 23103TIP3 OH225882 10.426 2.188 12.455 -0.2343 -0.5860 0.5675 23103TIP3 H125883 10.522 2.183 12.460 0.0688 -0.1655 -2.6099 23103TIP3 H225884 10.396 2.101 12.478 1.1377 -1.4488 -0.7104 23104TIP3 OH225885 3.164 6.913 12.475 0.4298 0.5435 -0.4674 23104TIP3 H125886 3.097 6.965 12.519 -1.0033 -1.4697 -0.1361 23104TIP3 H225887 3.245 6.934 12.521 -0.5484 0.6498 1.2840 23105TIP3 OH225888 3.095 10.197 0.866 0.8972 0.1903 -0.5507 23105TIP3 H125889 3.027 10.208 0.798 2.2861 2.4352 -1.6805 23105TIP3 H225890 3.069 10.257 0.935 0.5575 -0.6461 0.0724 23106TIP3 OH225891 8.484 0.671 12.791 0.0632 0.0416 0.2413 23106TIP3 H125892 8.413 0.610 12.771 1.1988 -1.4229 0.4480 23106TIP3 H225893 8.501 0.657 12.885 -0.3716 1.4803 0.5475 23107TIP3 OH225894 3.382 4.549 8.704 -0.2860 -0.0481 -0.2182 23107TIP3 H125895 3.322 4.503 8.763 -1.0453 -1.1183 -1.7439 23107TIP3 H225896 3.324 4.596 8.643 0.4812 2.0746 0.6068 23108TIP3 OH225897 2.918 10.361 8.981 0.3949 -0.0395 0.3954 23108TIP3 H125898 2.861 10.376 8.905 1.3397 -2.1966 -0.8322 23108TIP3 H225899 3.006 10.378 8.949 0.7030 0.6550 1.5300 23109TIP3 OH225900 3.742 5.493 11.181 -0.1928 -0.2246 0.5224 23109TIP3 H125901 3.652 5.523 11.197 0.4590 2.2525 -0.1333 23109TIP3 H225902 3.732 5.400 11.160 -2.5101 -0.1916 1.2006 23110TIP3 OH225903 3.384 4.829 11.252 -0.1213 -0.5536 0.0313 23110TIP3 H125904 3.417 4.906 11.205 -0.2991 -1.2932 -1.3392 23110TIP3 H225905 3.289 4.839 11.251 -0.1187 -0.4560 0.4602 23111TIP3 OH225906 10.675 9.662 2.526 -0.3870 -0.0943 0.5515 23111TIP3 H125907 10.598 9.700 2.485 -0.2750 -0.0870 0.3492 23111TIP3 H225908 10.645 9.634 2.612 -0.6086 -0.0717 0.4801 23112TIP3 OH225909 2.694 0.616 1.896 0.3249 -0.0136 0.5108 23112TIP3 H125910 2.739 0.651 1.973 0.5406 0.4323 0.1861 23112TIP3 H225911 2.643 0.543 1.930 2.3004 -1.3940 0.6710 23113TIP3 OH225912 5.929 9.632 0.920 -0.2508 -0.2484 -0.3135 23113TIP3 H125913 5.892 9.615 0.834 -3.3111 -0.2368 0.8790 23113TIP3 H225914 6.021 9.655 0.903 -1.1271 1.3215 -3.6782 23114TIP3 OH225915 5.884 6.284 0.046 0.2579 0.1979 0.2028 23114TIP3 H125916 5.960 6.341 0.053 -0.3617 1.3304 -1.6049 23114TIP3 H225917 5.918 6.204 0.004 0.3134 1.1213 -1.6102 23115TIP3 OH225918 5.307 9.710 0.322 0.2656 -0.2434 0.0014 23115TIP3 H125919 5.386 9.677 0.279 -0.1146 -0.4934 -0.5051 23115TIP3 H225920 5.237 9.696 0.259 0.1190 1.7510 -0.3368 23116TIP3 OH225921 9.146 0.760 12.650 -0.5120 0.6373 0.0479 23116TIP3 H125922 9.227 0.810 12.638 -0.6472 0.5779 -1.2489 23116TIP3 H225923 9.151 0.727 12.740 1.7996 -0.9435 -0.5862 23117TIP3 OH225924 9.641 8.547 11.998 0.7761 0.2878 0.1712 23117TIP3 H125925 9.554 8.585 12.006 -0.6848 -2.8827 0.6505 23117TIP3 H225926 9.695 8.601 12.057 -1.1501 1.4667 0.9782 23118TIP3 OH225927 4.040 1.617 9.154 0.2140 -0.2077 -0.3345 23118TIP3 H125928 4.041 1.688 9.217 0.1033 -2.4820 2.4003 23118TIP3 H225929 4.132 1.603 9.131 0.7766 -1.7122 2.3447 23119TIP3 OH225930 11.157 6.643 10.308 -0.2978 0.1688 0.2760 23119TIP3 H125931 11.100 6.718 10.324 -0.1789 0.4744 -0.6568 23119TIP3 H225932 11.120 6.601 10.230 1.2446 0.8937 -0.8987 23120TIP3 OH225933 11.577 0.065 3.387 -0.0593 0.5190 0.3766 23120TIP3 H125934 11.559 0.155 3.413 1.1422 0.7529 0.4534 23120TIP3 H225935 11.672 0.062 3.374 -0.2049 -0.4848 -0.6045 23121TIP3 OH225936 6.830 5.991 4.314 0.0356 -0.1666 -0.0857 23121TIP3 H125937 6.768 5.923 4.337 -0.7399 0.1498 -1.1763 23121TIP3 H225938 6.900 5.946 4.268 -1.6926 -0.0154 -3.1455 23122TIP3 OH225939 11.911 8.918 1.510 -0.7419 -0.4297 0.4234 23122TIP3 H125940 11.852 8.961 1.572 -0.7055 -2.0142 1.6444 23122TIP3 H225941 11.894 8.824 1.522 -0.7902 -0.8133 -2.0683 23123TIP3 OH225942 1.497 7.512 11.113 0.1685 -0.2828 -0.7291 23123TIP3 H125943 1.546 7.460 11.176 1.8570 0.6618 -1.2112 23123TIP3 H225944 1.535 7.489 11.028 -0.2694 0.4195 -1.1297 23124TIP3 OH225945 5.929 5.496 9.008 -0.3543 -0.1590 0.4636 23124TIP3 H125946 5.910 5.576 9.056 -0.6642 -0.3602 0.6818 23124TIP3 H225947 5.858 5.488 8.944 -0.8289 -0.7295 1.0478 23125TIP3 OH225948 4.101 0.292 9.451 -0.2988 -0.0657 -0.2820 23125TIP3 H125949 4.029 0.276 9.389 0.0265 -2.5925 -0.1095 23125TIP3 H225950 4.119 0.206 9.489 0.7548 1.0771 1.9926 23126TIP3 OH225951 1.635 3.193 7.928 0.2875 0.4570 0.1620 23126TIP3 H125952 1.682 3.110 7.927 -0.9748 -0.2694 0.3584 23126TIP3 H225953 1.697 3.256 7.890 0.1224 -1.1581 -3.0882 23127TIP3 OH225954 3.337 9.394 10.213 0.3580 -0.2496 0.2017 23127TIP3 H125955 3.333 9.480 10.257 1.4650 0.0093 -0.1934 23127TIP3 H225956 3.401 9.405 10.144 -0.7695 -0.9067 -0.9902 23128TIP3 OH225957 10.650 8.934 2.766 -0.2992 -0.6439 0.4028 23128TIP3 H125958 10.732 8.911 2.724 -0.2152 0.2716 0.0602 23128TIP3 H225959 10.667 9.018 2.808 -0.9853 -0.5709 0.5460 23129TIP3 OH225960 0.139 7.748 11.827 -0.0967 -0.0985 -0.7146 23129TIP3 H125961 0.162 7.757 11.919 2.2105 0.8511 -1.3045 23129TIP3 H225962 0.048 7.778 11.821 0.1659 1.1944 1.0440 23130TIP3 OH225963 9.948 2.770 0.583 -0.2613 0.9110 -0.3587 23130TIP3 H125964 9.885 2.706 0.616 1.7851 -1.7671 -1.1941 23130TIP3 H225965 9.948 2.757 0.489 3.5590 -1.5621 -0.2599 23131TIP3 OH225966 6.942 4.723 3.758 0.3978 0.1066 0.2902 23131TIP3 H125967 6.960 4.643 3.807 -1.2543 0.1853 1.0964 23131TIP3 H225968 6.906 4.693 3.675 -0.0377 0.0128 0.5130 23132TIP3 OH225969 4.462 1.783 2.480 -0.4803 -0.1512 -0.2205 23132TIP3 H125970 4.500 1.697 2.463 -0.3024 -0.2063 0.4281 23132TIP3 H225971 4.402 1.798 2.406 -0.8072 -0.9988 -0.1358 23133TIP3 OH225972 0.760 3.435 10.080 -0.6255 0.3192 0.0548 23133TIP3 H125973 0.823 3.504 10.058 1.8341 -0.8332 2.8081 23133TIP3 H225974 0.765 3.373 10.007 -0.7741 1.6304 -1.1092 23134TIP3 OH225975 1.781 8.476 12.024 0.4152 0.0152 -0.0691 23134TIP3 H125976 1.702 8.482 11.971 0.4112 2.5879 0.0948 23134TIP3 H225977 1.768 8.539 12.094 2.2415 -0.1570 0.4881 23135TIP3 OH225978 8.888 11.586 11.117 0.4294 0.4233 -0.0279 23135TIP3 H125979 8.836 11.506 11.105 -0.3058 0.8735 0.1196 23135TIP3 H225980 8.979 11.555 11.117 0.3340 -0.1096 -2.7659 23136TIP3 OH225981 2.898 3.783 8.439 -0.0864 -0.1545 0.7620 23136TIP3 H125982 2.904 3.731 8.359 -0.0373 -0.1024 0.7307 23136TIP3 H225983 2.895 3.874 8.409 0.2059 -0.1205 0.8273 23137TIP3 OH225984 6.718 3.506 2.231 0.1608 0.1751 -0.9020 23137TIP3 H125985 6.755 3.421 2.256 0.8976 0.7546 0.0161 23137TIP3 H225986 6.647 3.483 2.171 0.3320 -1.0977 -0.6647 23138TIP3 OH225987 10.372 8.004 2.050 0.1072 -0.0430 0.5327 23138TIP3 H125988 10.465 7.981 2.048 0.0223 -0.3460 -1.4583 23138TIP3 H225989 10.366 8.086 2.002 -0.6478 0.0413 0.7521 23139TIP3 OH225990 6.675 1.656 11.384 -0.5755 0.1870 0.3400 23139TIP3 H125991 6.744 1.673 11.449 2.7779 -2.8371 -2.0222 23139TIP3 H225992 6.622 1.587 11.424 0.2921 -0.3116 0.6720 23140TIP3 OH225993 1.681 7.273 3.952 -0.1138 0.1263 -0.6177 23140TIP3 H125994 1.596 7.231 3.939 0.4762 -0.8793 -1.3375 23140TIP3 H225995 1.731 7.250 3.874 0.8471 0.6490 -0.1669 23141TIP3 OH225996 3.932 11.192 10.275 -0.6012 0.5600 -0.1352 23141TIP3 H125997 3.943 11.203 10.181 -1.4481 -1.2544 -0.4795 23141TIP3 H225998 3.985 11.116 10.297 -0.1703 1.1424 0.9349 23142TIP3 OH225999 1.120 8.645 3.586 0.2336 -0.5614 -0.0835 23142TIP3 H126000 1.093 8.683 3.502 0.7070 0.8255 0.3655 23142TIP3 H226001 1.143 8.554 3.564 2.0905 0.2405 -1.8585 23143TIP3 OH226002 1.359 8.001 12.090 0.1767 -0.0970 -0.0677 23143TIP3 H126003 1.353 8.016 11.995 1.1441 -0.2224 -0.1655 23143TIP3 H226004 1.412 7.922 12.098 -1.7076 -1.3645 0.5401 23144TIP3 OH226005 4.175 7.840 2.417 -0.0141 -0.3399 -0.0078 23144TIP3 H126006 4.086 7.841 2.452 0.0221 -1.4180 0.1482 23144TIP3 H226007 4.186 7.752 2.381 0.3286 0.3841 -1.7881 23145TIP3 OH226008 0.704 1.949 1.952 -0.3850 0.2092 0.2913 23145TIP3 H126009 0.777 2.007 1.932 -1.6138 1.7589 0.1029 23145TIP3 H226010 0.674 1.917 1.867 -0.5670 0.3838 0.2901 23146TIP3 OH226011 4.290 10.750 4.198 0.5431 0.3837 0.0291 23146TIP3 H126012 4.328 10.835 4.220 3.1232 -1.1228 1.9912 23146TIP3 H226013 4.246 10.722 4.278 0.8546 -0.6914 -0.1646 23147TIP3 OH226014 10.884 1.170 0.493 0.0121 -0.3295 -0.0613 23147TIP3 H126015 10.970 1.211 0.509 -0.0528 0.1681 -0.9121 23147TIP3 H226016 10.839 1.231 0.435 -1.0206 -0.4779 0.5514 23148TIP3 OH226017 4.903 3.420 3.608 0.5927 0.1867 0.1977 23148TIP3 H126018 4.891 3.408 3.514 -0.7242 -0.9818 0.4821 23148TIP3 H226019 4.965 3.351 3.633 2.9924 2.0776 -0.1745 23149TIP3 OH226020 0.817 5.496 0.521 0.2944 0.0342 0.0842 23149TIP3 H126021 0.755 5.555 0.478 -1.6669 -0.5580 1.9804 23149TIP3 H226022 0.878 5.554 0.567 -0.1439 0.5948 -0.0368 23150TIP3 OH226023 2.121 1.945 0.263 0.4316 0.4192 -0.0464 23150TIP3 H126024 2.136 1.968 0.354 0.3553 -1.6796 0.5416 23150TIP3 H226025 2.080 2.023 0.225 0.5588 1.3630 1.6550 23151TIP3 OH226026 7.701 6.665 1.989 0.7517 -0.0176 -0.5170 23151TIP3 H126027 7.718 6.727 1.919 0.6275 -0.4808 -0.9619 23151TIP3 H226028 7.624 6.617 1.960 0.5484 -0.0457 0.0520 23152TIP3 OH226029 1.621 8.605 3.311 -0.2658 0.1993 -0.2556 23152TIP3 H126030 1.635 8.633 3.221 -0.7668 0.9762 -0.1060 23152TIP3 H226031 1.631 8.510 3.309 1.1269 0.3436 -0.8485 23153TIP3 OH226032 11.805 9.883 2.809 -0.6293 0.6106 0.0395 23153TIP3 H126033 11.868 9.955 2.810 -0.5289 0.5650 -1.2210 23153TIP3 H226034 11.835 9.825 2.880 2.2653 -0.6249 -1.9660 23154TIP3 OH226035 6.130 10.540 4.585 -0.0481 0.5843 -0.2246 23154TIP3 H126036 6.047 10.549 4.536 -0.6896 -0.4600 0.6440 23154TIP3 H226037 6.162 10.453 4.562 1.0382 1.1239 -0.8510 23155TIP3 OH226038 3.936 9.054 0.827 -0.0546 -0.3166 0.1210 23155TIP3 H126039 3.924 8.964 0.857 -0.1623 -0.5868 -0.7012 23155TIP3 H226040 3.941 9.105 0.907 -0.2009 -1.0271 0.5973 23156TIP3 OH226041 4.465 3.907 2.587 -0.5292 0.4166 -0.6185 23156TIP3 H126042 4.428 3.837 2.641 0.0489 0.3767 -0.2594 23156TIP3 H226043 4.438 3.988 2.630 0.7653 0.3760 0.3373 23157TIP3 OH226044 3.215 11.261 2.434 -0.0406 0.2072 -0.7846 23157TIP3 H126045 3.202 11.237 2.342 2.8736 -0.5107 -1.0945 23157TIP3 H226046 3.224 11.178 2.480 -1.9446 0.5354 0.3242 23158TIP3 OH226047 9.420 4.417 4.562 0.2705 0.5577 0.5168 23158TIP3 H126048 9.449 4.430 4.652 0.2904 1.7792 0.3448 23158TIP3 H226049 9.461 4.488 4.513 -1.5432 1.2691 -0.0432 23159TIP3 OH226050 5.168 5.520 1.095 0.3926 -0.2426 0.0572 23159TIP3 H126051 5.169 5.519 0.999 2.9549 1.7190 -0.0565 23159TIP3 H226052 5.235 5.457 1.120 1.1026 0.6634 0.4700 23160TIP3 OH226053 6.888 10.642 10.994 0.0045 0.3762 0.0560 23160TIP3 H126054 6.842 10.717 11.034 1.0622 1.5627 -0.8832 23160TIP3 H226055 6.834 10.619 10.919 -0.0194 0.5785 0.0092 23161TIP3 OH226056 3.072 11.720 0.035 0.1416 -0.0101 -0.0192 23161TIP3 H126057 3.009 11.715 -0.037 -0.9654 -0.0844 0.9445 23161TIP3 H226058 3.024 11.760 0.107 1.2284 0.0236 0.7062 23162TIP3 OH226059 4.305 5.239 2.063 -0.0552 -0.5257 0.1885 23162TIP3 H126060 4.369 5.170 2.045 -0.7729 -1.3522 0.7198 23162TIP3 H226061 4.235 5.225 1.999 -0.7923 -1.0867 1.0847 23163TIP3 OH226062 2.924 9.958 1.078 -0.0274 0.1086 0.3402 23163TIP3 H126063 3.003 9.916 1.043 1.8483 1.7100 2.3778 23163TIP3 H226064 2.874 9.982 1.000 1.6830 -0.6013 -1.0446 23164TIP3 OH226065 9.211 3.356 0.063 0.1487 0.2979 0.3582 23164TIP3 H126066 9.146 3.412 0.105 -0.5760 -0.3784 0.1705 23164TIP3 H226067 9.289 3.362 0.119 0.1589 1.6374 0.2293 23165TIP3 OH226068 2.984 6.346 11.374 0.2691 -0.6490 0.2516 23165TIP3 H126069 3.021 6.421 11.420 -0.0135 -1.4844 1.9263 23165TIP3 H226070 3.057 6.311 11.323 0.5652 0.3902 -0.0497 23166TIP3 OH226071 3.677 6.888 10.367 0.1123 0.3557 -0.2343 23166TIP3 H126072 3.754 6.832 10.356 0.0665 0.2314 0.0778 23166TIP3 H226073 3.614 6.854 10.303 -0.7355 -1.3856 1.3970 23167TIP3 OH226074 9.675 1.325 4.539 -0.6647 -0.3360 0.3695 23167TIP3 H126075 9.721 1.277 4.470 -0.1158 -1.1290 1.2639 23167TIP3 H226076 9.669 1.415 4.506 -1.1332 -0.8546 -1.0497 23168TIP3 OH226077 10.028 10.783 1.720 -0.0115 0.3568 -0.3576 23168TIP3 H126078 10.107 10.754 1.766 -1.4553 0.4089 2.4008 23168TIP3 H226079 9.979 10.703 1.702 -0.7549 0.4842 0.9038 23169TIP3 OH226080 2.372 2.999 3.909 0.2501 -0.0785 -0.6605 23169TIP3 H126081 2.395 2.978 4.000 -1.2292 -3.1068 -0.8813 23169TIP3 H226082 2.280 3.025 3.913 0.7245 1.8520 -1.1025 23170TIP3 OH226083 0.844 9.712 3.983 0.1071 -0.2404 0.2955 23170TIP3 H126084 0.888 9.762 4.052 2.6018 -1.4444 -0.3096 23170TIP3 H226085 0.888 9.627 3.983 -0.6268 -0.6983 -1.9837 23171TIP3 OH226086 6.896 8.412 12.086 -0.0779 -0.0551 -0.4686 23171TIP3 H126087 6.885 8.441 12.177 -2.1876 2.0746 -1.2868 23171TIP3 H226088 6.811 8.429 12.046 0.8120 -0.8935 -2.8699 23172TIP3 OH226089 7.526 10.299 0.617 0.1738 -0.4147 -0.1544 23172TIP3 H126090 7.433 10.322 0.611 0.4226 1.1451 1.3077 23172TIP3 H226091 7.572 10.381 0.598 1.1994 -0.6557 1.1787 23173TIP3 OH226092 11.228 0.402 3.375 0.1399 -0.4035 -0.0891 23173TIP3 H126093 11.207 0.481 3.426 0.8009 -0.7181 0.6938 23173TIP3 H226094 11.188 0.330 3.424 -1.4212 -0.4704 -1.3935 23174TIP3 OH226095 4.827 6.789 10.278 0.2307 -0.0538 0.4791 23174TIP3 H126096 4.857 6.816 10.365 0.7671 -2.5759 1.1677 23174TIP3 H226097 4.834 6.693 10.279 0.6512 -0.1461 -2.5083 23175TIP3 OH226098 10.487 5.433 1.291 0.3217 -0.2273 0.9080 23175TIP3 H126099 10.484 5.337 1.288 2.7454 -0.4793 3.3346 23175TIP3 H226100 10.395 5.460 1.279 -0.6339 -2.8862 1.5658 23176TIP3 OH226101 9.842 7.080 8.997 -0.0735 -0.2483 0.4828 23176TIP3 H126102 9.790 7.148 8.952 0.6537 -0.5323 -0.8655 23176TIP3 H226103 9.905 7.130 9.049 0.9483 0.1886 -1.0740 23177TIP3 OH226104 2.814 1.275 11.637 -0.0745 -0.3142 -0.5302 23177TIP3 H126105 2.749 1.213 11.670 -0.1924 0.4155 0.6616 23177TIP3 H226106 2.877 1.284 11.709 0.0799 0.7573 -0.7842 23178TIP3 OH226107 0.372 9.121 11.196 -0.1299 0.5095 -0.1453 23178TIP3 H126108 0.350 9.168 11.276 -0.0300 0.7459 -0.2541 23178TIP3 H226109 0.303 9.145 11.134 0.1883 0.9120 -0.3538 23179TIP3 OH226110 7.277 4.008 9.365 -0.0406 -0.0641 -0.0136 23179TIP3 H126111 7.204 4.069 9.365 -0.7686 -0.9115 0.6466 23179TIP3 H226112 7.271 3.963 9.450 0.9541 -0.4812 -0.1521 23180TIP3 OH226113 4.634 2.982 12.769 -0.6486 -0.1455 0.5618 23180TIP3 H126114 4.566 3.044 12.744 1.6181 1.7023 -1.5116 23180TIP3 H226115 4.669 3.016 12.852 -0.8718 0.1007 0.5548 23181TIP3 OH226116 0.319 8.868 10.774 0.0254 0.3566 -0.4608 23181TIP3 H126117 0.389 8.933 10.770 -1.0499 1.5988 0.0999 23181TIP3 H226118 0.359 8.793 10.817 0.9995 1.0458 -0.1199 23182TIP3 OH226119 11.763 5.221 10.050 -0.1762 -0.1326 0.5793 23182TIP3 H126120 11.766 5.125 10.052 -0.3385 -0.1389 0.5710 23182TIP3 H226121 11.763 5.243 9.957 3.1088 -0.0028 0.5246 23183TIP3 OH226122 6.444 3.199 8.701 0.1425 -0.2372 -0.4233 23183TIP3 H126123 6.441 3.104 8.717 -1.6490 -0.3836 -1.3872 23183TIP3 H226124 6.356 3.230 8.722 0.4765 1.0848 -0.8847 23184TIP3 OH226125 7.002 10.521 0.959 0.5076 0.3458 -0.2347 23184TIP3 H126126 7.053 10.598 0.983 -1.8554 1.5491 1.3511 23184TIP3 H226127 6.969 10.541 0.872 0.7882 0.6446 -0.2764 23185TIP3 OH226128 1.936 5.947 2.944 0.6793 0.1892 0.0237 23185TIP3 H126129 2.006 5.884 2.924 0.4177 0.2830 -1.2885 23185TIP3 H226130 1.883 5.903 3.010 0.6803 -0.8742 -0.6461 23186TIP3 OH226131 10.216 6.290 8.329 0.5738 0.1889 0.2172 23186TIP3 H126132 10.260 6.374 8.339 -1.2699 1.1966 0.3312 23186TIP3 H226133 10.211 6.277 8.234 -2.4098 2.1701 -0.0727 23187TIP3 OH226134 2.188 3.602 9.411 -0.0369 0.3616 0.1025 23187TIP3 H126135 2.248 3.528 9.410 -1.0885 -0.6335 -3.4753 23187TIP3 H226136 2.101 3.562 9.409 -0.6970 1.2485 -5.8210 23188TIP3 OH226137 8.180 4.798 0.599 0.0062 0.0401 0.2252 23188TIP3 H126138 8.221 4.874 0.557 -0.8925 1.0051 1.0516 23188TIP3 H226139 8.129 4.835 0.671 -0.0490 -1.4040 0.9512 23189TIP3 OH226140 7.122 1.283 8.914 -0.6759 -0.1533 0.2768 23189TIP3 H126141 7.089 1.211 8.859 -0.1161 1.1315 -1.8766 23189TIP3 H226142 7.217 1.274 8.910 -0.6248 -0.4351 1.6607 23190TIP3 OH226143 3.532 7.531 1.252 0.2551 0.4442 -0.2188 23190TIP3 H126144 3.492 7.618 1.255 0.9574 0.8167 -1.1621 23190TIP3 H226145 3.626 7.547 1.257 0.3578 -0.5064 3.6018 23191TIP3 OH226146 4.905 10.940 8.719 -0.2755 0.1489 -0.1728 23191TIP3 H126147 4.826 10.993 8.729 -1.2471 -1.3386 0.4161 23191TIP3 H226148 4.949 10.975 8.642 -0.8875 1.7616 0.1731 23192TIP3 OH226149 3.428 7.908 10.663 -0.6848 0.1797 0.0448 23192TIP3 H126150 3.371 7.840 10.629 -0.7390 0.6073 -0.7499 23192TIP3 H226151 3.410 7.985 10.608 1.4898 0.0024 -1.0498 23193TIP3 OH226152 7.335 7.568 11.167 0.0297 -0.4488 0.3861 23193TIP3 H126153 7.335 7.484 11.122 1.4480 -1.8321 2.7873 23193TIP3 H226154 7.242 7.590 11.177 -0.3831 -2.0251 0.2402 23194TIP3 OH226155 0.386 7.476 0.500 -0.0333 0.2541 0.4515 23194TIP3 H126156 0.308 7.464 0.447 0.9633 -2.7047 -0.5786 23194TIP3 H226157 0.383 7.405 0.563 0.5766 1.6467 2.1266 23195TIP3 OH226158 5.193 2.757 5.213 0.3087 -1.0228 0.1801 23195TIP3 H126159 5.174 2.682 5.269 1.7758 -0.8046 1.0132 23195TIP3 H226160 5.264 2.804 5.258 1.0515 -0.4559 -1.4901 23196TIP3 OH226161 8.563 2.592 2.778 0.1855 0.2462 0.3135 23196TIP3 H126162 8.520 2.647 2.843 -1.8765 -0.3434 -0.4497 23196TIP3 H226163 8.623 2.538 2.828 0.2079 1.2578 1.4355 23197TIP3 OH226164 1.139 4.499 9.001 -0.2957 0.0105 0.3629 23197TIP3 H126165 1.107 4.427 9.056 0.9524 -0.6512 0.2551 23197TIP3 H226166 1.065 4.560 8.996 -0.6037 -0.1281 2.3841 23198TIP3 OH226167 2.512 9.536 2.934 -0.3548 -0.5569 0.3725 23198TIP3 H126168 2.421 9.558 2.954 0.2033 -0.0271 2.6120 23198TIP3 H226169 2.554 9.529 3.019 1.8634 -0.1984 -0.6294 23199TIP3 OH226170 8.058 0.927 0.926 0.2466 -0.0123 -0.5755 23199TIP3 H126171 8.016 0.850 0.965 -0.2357 0.6389 0.2040 23199TIP3 H226172 8.076 0.985 0.999 -1.3013 1.5423 -1.3424 23200TIP3 OH226173 1.785 10.032 9.260 0.8265 -0.5847 0.5619 23200TIP3 H126174 1.817 9.949 9.226 -0.1555 -1.5030 1.8107 23200TIP3 H226175 1.837 10.047 9.339 1.4843 0.3714 -0.0237 23201TIP3 OH226176 0.768 9.002 3.744 0.0249 -0.0648 0.1168 23201TIP3 H126177 0.777 8.915 3.784 -0.1448 -2.1904 -3.9289 23201TIP3 H226178 0.674 9.013 3.731 0.1162 0.2465 -0.3081 23202TIP3 OH226179 3.090 0.776 3.724 0.2357 0.4315 -0.3491 23202TIP3 H126180 3.166 0.764 3.781 0.9945 0.2448 -1.3573 23202TIP3 H226181 3.021 0.806 3.782 0.8763 -0.0782 0.7213 23203TIP3 OH226182 3.578 0.705 3.972 -0.6421 -0.1772 0.7429 23203TIP3 H126183 3.570 0.625 4.023 -1.7714 -0.9389 -0.5749 23203TIP3 H226184 3.558 0.775 4.034 -1.7190 -1.0516 1.4175 23204TIP3 OH226185 9.724 0.066 9.550 0.1473 -0.2422 0.2803 23204TIP3 H126186 9.791 0.034 9.490 0.3148 1.8160 -0.6971 23204TIP3 H226187 9.643 0.027 9.518 0.2193 0.8926 -1.3996 23205TIP3 OH226188 4.319 4.349 4.213 -0.0304 -0.6452 0.0630 23205TIP3 H126189 4.330 4.281 4.146 -0.9707 -0.8163 0.0688 23205TIP3 H226190 4.226 4.370 4.210 -0.2511 -1.2495 1.9014 23206TIP3 OH226191 8.562 5.893 1.193 -0.1054 -0.0655 0.0192 23206TIP3 H126192 8.523 5.870 1.278 -0.4047 -0.0671 -0.1182 23206TIP3 H226193 8.649 5.926 1.215 -0.3088 0.2581 0.3578 23207TIP3 OH226194 7.243 4.540 2.963 0.4183 0.3032 0.0387 23207TIP3 H126195 7.268 4.538 2.871 0.7077 -1.1516 0.1287 23207TIP3 H226196 7.283 4.462 3.001 0.6439 1.0928 1.4996 23208TIP3 OH226197 9.440 4.691 11.886 -0.0581 0.3217 -0.2932 23208TIP3 H126198 9.462 4.627 11.818 -0.4846 -1.5196 1.2452 23208TIP3 H226199 9.480 4.773 11.855 1.9454 -1.0356 -1.5252 23209TIP3 OH226200 5.200 5.030 3.192 -0.5869 0.5860 -0.0432 23209TIP3 H126201 5.117 5.065 3.225 -0.9929 -0.0910 -0.3326 23209TIP3 H226202 5.175 4.958 3.134 0.1745 0.9577 -0.8484 23210TIP3 OH226203 8.487 4.176 10.073 -0.1410 -0.2971 0.3884 23210TIP3 H126204 8.570 4.171 10.027 -0.2413 0.0485 0.1724 23210TIP3 H226205 8.456 4.265 10.059 -0.8432 -0.6005 -0.0553 23211TIP3 OH226206 10.935 1.632 1.664 0.4411 -0.0592 0.3816 23211TIP3 H126207 10.911 1.620 1.572 -0.8550 -0.2914 0.7372 23211TIP3 H226208 10.955 1.725 1.671 1.1916 -0.1562 -0.2643 23212TIP3 OH226209 2.774 2.615 10.537 -0.4680 0.3341 0.1492 23212TIP3 H126210 2.756 2.707 10.517 1.7893 0.3077 -2.6116 23212TIP3 H226211 2.865 2.614 10.568 -0.6024 -0.9464 0.5930 23213TIP3 OH226212 10.165 9.628 9.401 -0.3249 -0.2632 0.2574 23213TIP3 H126213 10.195 9.640 9.492 1.2428 -1.9324 0.0325 23213TIP3 H226214 10.120 9.544 9.403 -2.1444 0.6694 -0.1287 23214TIP3 OH226215 11.084 4.474 0.831 0.2237 0.1667 -0.3511 23214TIP3 H126216 11.093 4.495 0.924 -1.0510 1.2919 -0.4546 23214TIP3 H226217 11.165 4.428 0.809 0.4032 -0.4133 1.3877 23215TIP3 OH226218 5.712 2.548 1.936 -0.3939 -0.2109 0.1830 23215TIP3 H126219 5.743 2.579 1.851 1.0985 -2.9167 -0.3765 23215TIP3 H226220 5.616 2.554 1.931 -0.3028 0.1282 -1.4944 23216TIP3 OH226221 8.317 11.296 0.529 0.1869 0.3348 0.0331 23216TIP3 H126222 8.355 11.355 0.463 -0.7786 -0.3249 -1.1592 23216TIP3 H226223 8.235 11.339 0.555 1.5342 1.6359 2.4183 23217TIP3 OH226224 1.895 0.591 12.983 0.1855 0.3581 0.0691 23217TIP3 H126225 1.985 0.603 13.013 -0.0876 0.2361 0.9680 23217TIP3 H226226 1.852 0.674 13.005 0.2416 0.7027 -1.0315 23218TIP3 OH226227 7.909 0.827 11.325 -0.4494 0.2050 -0.3597 23218TIP3 H126228 7.818 0.816 11.296 -1.1340 1.8675 0.9850 23218TIP3 H226229 7.955 0.858 11.248 -1.4374 1.0841 -0.6202 23219TIP3 OH226230 6.488 5.683 8.832 0.2436 0.0841 -0.3967 23219TIP3 H126231 6.475 5.777 8.827 0.1021 0.1586 0.9405 23219TIP3 H226232 6.412 5.651 8.882 0.3154 -0.7271 -0.7840 23220TIP3 OH226233 9.156 10.274 3.361 -0.3120 -0.5309 0.5400 23220TIP3 H126234 9.147 10.369 3.355 -0.4040 -0.4986 1.1315 23220TIP3 H226235 9.159 10.256 3.455 -0.2977 -1.1146 0.4324 23221TIP3 OH226236 5.498 3.840 3.432 0.4389 0.1437 -0.2966 23221TIP3 H126237 5.437 3.880 3.371 1.5916 0.4571 -1.2849 23221TIP3 H226238 5.511 3.751 3.399 0.5661 0.1004 -0.1328 23222TIP3 OH226239 9.069 8.305 2.611 0.3443 0.0818 0.6936 23222TIP3 H126240 9.081 8.318 2.705 -1.0796 2.3931 0.6360 23222TIP3 H226241 8.980 8.335 2.593 0.4574 -0.6245 -1.3635 23223TIP3 OH226242 3.333 6.755 10.817 0.3469 0.0647 0.3290 23223TIP3 H126243 3.427 6.744 10.800 0.6072 0.7999 1.1936 23223TIP3 H226244 3.302 6.809 10.745 0.6736 0.1453 0.2452 23224TIP3 OH226245 1.495 1.528 9.612 0.1991 -0.3582 -0.0290 23224TIP3 H126246 1.411 1.533 9.657 -0.0506 1.3304 -0.6246 23224TIP3 H226247 1.547 1.598 9.652 0.9473 -0.6857 -0.4217 23225TIP3 OH226248 6.142 5.174 10.600 -0.0976 -0.0419 0.4914 23225TIP3 H126249 6.224 5.215 10.628 1.5749 -2.3174 -0.7409 23225TIP3 H226250 6.125 5.107 10.665 -0.1720 -0.5371 -0.0306 23226TIP3 OH226251 6.922 8.602 11.141 0.0790 -0.2188 -0.1916 23226TIP3 H126252 6.911 8.516 11.101 -0.6523 0.3034 -1.1447 23226TIP3 H226253 6.919 8.585 11.236 -1.8342 -1.0400 -0.3561 23227TIP3 OH226254 8.946 3.037 2.090 0.0356 0.5218 0.2513 23227TIP3 H126255 8.891 2.986 2.150 3.2658 -0.3956 2.7873 23227TIP3 H226256 8.982 2.972 2.030 -2.3705 1.2932 -2.2043 23228TIP3 OH226257 8.932 6.943 0.442 0.6291 0.6835 -0.3078 23228TIP3 H126258 8.914 6.917 0.533 -0.6432 0.4702 -0.5919 23228TIP3 H226259 8.893 7.030 0.434 -0.2258 0.2633 -0.9226 23229TIP3 OH226260 8.889 3.648 0.664 0.7878 -0.0981 0.0138 23229TIP3 H126261 8.939 3.572 0.635 1.6728 0.5346 -0.1725 23229TIP3 H226262 8.952 3.701 0.712 0.0622 0.2890 0.5568 23230TIP3 OH226263 4.130 8.015 8.709 -0.0499 -0.5533 0.0575 23230TIP3 H126264 4.184 7.971 8.775 1.1253 0.4763 -0.1643 23230TIP3 H226265 4.143 7.964 8.629 0.3562 -0.4978 0.0844 23231TIP3 OH226266 1.700 5.477 2.612 -0.2139 -0.5779 -0.1621 23231TIP3 H126267 1.681 5.448 2.523 -0.1279 -1.1088 -0.0077 23231TIP3 H226268 1.787 5.442 2.631 -0.7482 -1.5717 0.5927 23232TIP3 OH226269 10.393 1.351 10.407 0.1449 0.2528 -0.2567 23232TIP3 H126270 10.482 1.386 10.406 -0.2341 1.2577 -0.4186 23232TIP3 H226271 10.337 1.428 10.421 -0.6764 -0.4104 0.2466 23233TIP3 OH226272 8.990 8.624 0.651 -0.4485 -0.1952 0.1550 23233TIP3 H126273 9.044 8.627 0.730 -0.4957 -0.3346 0.1945 23233TIP3 H226274 8.921 8.560 0.673 -0.9654 0.4117 0.3214 23234TIP3 OH226275 9.370 6.094 8.285 0.7985 -0.0915 0.0317 23234TIP3 H126276 9.438 6.144 8.330 0.2345 -0.1565 0.9723 23234TIP3 H226277 9.329 6.042 8.353 -1.0969 0.9432 -0.2448 23235TIP3 OH226278 11.590 10.558 1.599 -0.0508 0.3629 -0.8013 23235TIP3 H126279 11.651 10.484 1.592 0.3228 0.3474 1.6039 23235TIP3 H226280 11.506 10.522 1.569 0.2077 -0.9429 -0.0631 23236TIP3 OH226281 11.776 2.777 2.524 0.0312 -0.2168 -0.2703 23236TIP3 H126282 11.724 2.857 2.526 -0.4040 -0.4979 -0.3720 23236TIP3 H226283 11.802 2.763 2.615 -0.8138 -0.5638 -0.0792 23237TIP3 OH226284 5.321 2.116 12.238 0.7612 -0.8107 -0.2321 23237TIP3 H126285 5.410 2.082 12.239 1.5071 1.0041 1.3216 23237TIP3 H226286 5.319 2.183 12.307 -1.8838 -0.9656 -0.0256 23238TIP3 OH226287 8.176 10.500 2.502 -0.3482 -0.0299 -0.1686 23238TIP3 H126288 8.180 10.589 2.467 -1.5554 0.1823 0.1951 23238TIP3 H226289 8.268 10.475 2.513 0.0127 1.0298 -0.6185 23239TIP3 OH226290 7.274 9.747 10.666 0.0634 0.1439 -0.0460 23239TIP3 H126291 7.253 9.734 10.759 -1.6173 -0.3741 -0.4703 23239TIP3 H226292 7.312 9.664 10.638 -0.0635 0.0640 0.0167 23240TIP3 OH226293 8.255 6.635 2.857 0.2369 0.1739 -0.1325 23240TIP3 H126294 8.293 6.621 2.770 -0.2723 -1.7057 -0.0754 23240TIP3 H226295 8.174 6.683 2.840 -0.2272 -0.8174 -0.7680 23241TIP3 OH226296 1.690 7.473 1.506 0.5164 -0.2590 0.1758 23241TIP3 H126297 1.630 7.542 1.533 -0.3334 -1.8119 2.5866 23241TIP3 H226298 1.646 7.429 1.433 0.5067 0.9355 -0.5564 23242TIP3 OH226299 0.232 5.487 1.235 -0.1789 -0.0912 0.3486 23242TIP3 H126300 0.185 5.500 1.318 -2.6808 0.2479 -1.0024 23242TIP3 H226301 0.197 5.405 1.201 -1.7640 1.3650 -1.8411 23243TIP3 OH226302 6.942 2.923 8.699 -0.3204 0.5285 -0.3666 23243TIP3 H126303 6.897 2.863 8.639 -0.1353 -1.2830 1.1813 23243TIP3 H226304 6.972 2.866 8.770 2.2884 2.0539 -0.1358 23244TIP3 OH226305 5.197 7.406 3.634 -0.0469 0.4029 0.2517 23244TIP3 H126306 5.267 7.429 3.573 2.7642 0.4154 3.2485 23244TIP3 H226307 5.189 7.482 3.691 -2.9465 0.5935 -0.2428 23245TIP3 OH226308 8.247 10.588 3.252 0.3712 -0.5865 0.6264 23245TIP3 H126309 8.298 10.650 3.200 1.9157 -2.6803 -0.5091 23245TIP3 H226310 8.226 10.636 3.332 -0.5050 2.1266 -1.0824 23246TIP3 OH226311 6.951 1.481 2.078 -0.2699 -0.1014 0.1565 23246TIP3 H126312 7.026 1.540 2.080 -0.0415 -0.3974 0.4922 23246TIP3 H226313 6.878 1.532 2.114 -0.4464 0.4713 -0.9683 23247TIP3 OH226314 3.569 7.700 2.380 0.3154 -0.3269 -0.6053 23247TIP3 H126315 3.506 7.642 2.337 1.3096 -0.0808 -2.5076 23247TIP3 H226316 3.654 7.658 2.366 0.9303 1.0069 -1.0531 23248TIP3 OH226317 0.890 9.022 2.105 -0.2792 0.4552 0.0537 23248TIP3 H126318 0.860 9.000 2.017 -2.3607 -1.3684 1.1101 23248TIP3 H226319 0.976 8.981 2.113 0.1713 1.1085 -1.2802 23249TIP3 OH226320 4.667 7.193 3.132 -0.5982 0.1345 0.3625 23249TIP3 H126321 4.675 7.258 3.062 -0.4031 -0.2717 0.0014 23249TIP3 H226322 4.686 7.241 3.212 0.7357 0.2684 -0.0122 23250TIP3 OH226323 8.305 0.170 3.996 -0.2847 0.2657 0.0104 23250TIP3 H126324 8.281 0.079 3.977 -1.0114 0.3913 0.3039 23250TIP3 H226325 8.240 0.200 4.060 -0.8818 1.4246 -1.0990 23251TIP3 OH226326 9.770 5.649 11.580 0.0992 -0.0717 -0.2474 23251TIP3 H126327 9.766 5.701 11.500 0.4075 -0.1086 -0.2894 23251TIP3 H226328 9.850 5.679 11.623 0.5704 -0.8835 -0.5292 23252TIP3 OH226329 7.173 5.124 8.191 -0.5552 0.2907 -0.5112 23252TIP3 H126330 7.080 5.113 8.171 -0.8790 -0.0292 1.0812 23252TIP3 H226331 7.181 5.213 8.224 -0.4266 0.0722 0.0569 23253TIP3 OH226332 11.070 8.080 2.839 0.0385 0.0072 -0.6447 23253TIP3 H126333 10.990 8.099 2.791 -0.0866 -0.5102 -0.6470 23253TIP3 H226334 11.046 8.010 2.899 -0.1354 1.4171 1.0242 23254TIP3 OH226335 6.178 5.916 3.674 -0.1758 0.8549 0.1196 23254TIP3 H126336 6.271 5.899 3.685 -0.0450 1.0885 -0.5754 23254TIP3 H226337 6.138 5.830 3.665 0.1284 0.7954 -0.7283 23255TIP3 OH226338 9.948 1.958 10.963 -0.5765 0.5149 0.1279 23255TIP3 H126339 9.990 1.959 11.049 -0.8311 0.7205 0.2528 23255TIP3 H226340 9.961 2.047 10.929 0.5076 0.1100 -0.5319 23256TIP3 OH226341 4.622 10.863 11.757 -0.2355 0.2545 0.0001 23256TIP3 H126342 4.701 10.850 11.810 -1.2270 3.2110 2.5113 23256TIP3 H226343 4.608 10.958 11.759 -4.5650 -0.2058 0.9269 23257TIP3 OH226344 9.053 9.457 2.588 -0.4279 -0.0803 0.0607 23257TIP3 H126345 9.090 9.503 2.512 0.0584 0.7192 0.7643 23257TIP3 H226346 9.130 9.432 2.640 -0.7260 -1.1261 0.0100 23258TIP3 OH226347 2.671 2.531 8.916 0.3096 -0.4200 -0.0846 23258TIP3 H126348 2.737 2.536 8.847 1.1197 0.1449 0.7017 23258TIP3 H226349 2.615 2.457 8.891 1.2511 -0.9241 -0.7664 23259TIP3 OH226350 9.271 3.159 4.243 -0.8063 -0.5016 0.2181 23259TIP3 H126351 9.337 3.227 4.231 -1.3786 -0.1420 -0.9788 23259TIP3 H226352 9.254 3.158 4.337 -0.1857 0.4256 0.3458 23260TIP3 OH226353 9.625 3.937 12.569 -0.1174 0.3176 -0.3205 23260TIP3 H126354 9.713 3.957 12.600 0.9602 0.6750 -3.3484 23260TIP3 H226355 9.611 3.846 12.594 1.7759 -0.2466 -1.1810 23261TIP3 OH226356 1.554 6.236 8.262 -0.0302 0.7420 -0.5211 23261TIP3 H126357 1.519 6.316 8.223 -0.3138 0.6847 -0.3866 23261TIP3 H226358 1.546 6.170 8.193 0.5954 0.9202 -0.7812 23262TIP3 OH226359 3.062 9.818 1.516 0.3225 1.2472 -0.1632 23262TIP3 H126360 3.054 9.844 1.608 -1.4228 -0.4113 0.2234 23262TIP3 H226361 3.010 9.883 1.468 0.5476 1.6333 0.1105 23263TIP3 OH226362 4.735 2.096 3.748 0.3491 -0.3536 -0.1612 23263TIP3 H126363 4.741 2.035 3.674 -0.7090 0.9694 -1.3695 23263TIP3 H226364 4.652 2.075 3.790 1.3539 -1.7235 1.2923 23264TIP3 OH226365 1.489 3.184 10.931 -0.1219 -0.1214 -0.4327 23264TIP3 H126366 1.527 3.208 11.016 -1.5626 -0.5150 0.3721 23264TIP3 H226367 1.399 3.216 10.936 0.1147 1.0116 -2.3585 23265TIP3 OH226368 10.456 9.267 10.816 -0.0976 -0.6627 -0.7415 23265TIP3 H126369 10.387 9.230 10.871 -0.6178 -0.7214 -1.4202 23265TIP3 H226370 10.533 9.213 10.834 -0.2822 -0.7344 -0.1395 23266TIP3 OH226371 0.375 7.625 9.205 0.3251 0.0881 0.1474 23266TIP3 H126372 0.354 7.589 9.118 1.8352 -0.4996 -0.0152 23266TIP3 H226373 0.398 7.716 9.188 -0.6171 0.3293 0.1260 23267TIP3 OH226374 0.420 2.304 12.462 0.5719 0.0011 -0.3264 23267TIP3 H126375 0.371 2.237 12.510 2.7642 -0.8400 0.9285 23267TIP3 H226376 0.467 2.256 12.394 -0.3157 0.7849 -1.5290 23268TIP3 OH226377 11.090 3.454 0.309 -0.4782 -0.0501 -1.0666 23268TIP3 H126378 11.084 3.413 0.395 -0.9637 -0.8041 -1.4553 23268TIP3 H226379 11.000 3.462 0.279 -0.7092 3.6339 0.0306 23269TIP3 OH226380 8.930 10.978 8.816 0.1978 0.0147 0.5379 23269TIP3 H126381 8.985 11.032 8.760 -0.0855 -0.6332 -0.3841 23269TIP3 H226382 8.853 11.032 8.835 -1.7084 -1.1198 -3.1063 23270TIP3 OH226383 2.031 7.679 11.035 -0.5594 -0.0927 -0.2126 23270TIP3 H126384 2.106 7.633 11.075 0.8147 2.0747 -0.1234 23270TIP3 H226385 1.968 7.689 11.107 -0.1987 -0.4778 0.1622 23271TIP3 OH226386 8.615 1.490 0.219 0.0166 -0.3054 0.0731 23271TIP3 H126387 8.633 1.572 0.173 0.8426 -0.1158 0.6915 23271TIP3 H226388 8.562 1.516 0.294 -1.0057 -0.5592 -0.5496 23272TIP3 OH226389 0.188 0.420 11.382 -0.2216 -0.4872 -0.3266 23272TIP3 H126390 0.133 0.479 11.435 1.3411 1.2100 -0.4942 23272TIP3 H226391 0.126 0.362 11.339 -1.6636 -0.8501 2.0639 23273TIP3 OH226392 6.335 10.056 3.687 -0.1997 0.0437 -0.4049 23273TIP3 H126393 6.414 10.097 3.722 0.2483 -0.4280 -0.8561 23273TIP3 H226394 6.297 10.122 3.629 -0.8731 0.7842 0.8161 23274TIP3 OH226395 1.604 9.145 11.255 0.0038 -0.0107 -0.3052 23274TIP3 H126396 1.560 9.230 11.245 1.4480 0.7242 -0.7060 23274TIP3 H226397 1.676 9.162 11.316 -1.3087 -1.6281 1.8506 23275TIP3 OH226398 9.674 11.452 0.759 0.1574 0.2793 0.2518 23275TIP3 H126399 9.675 11.357 0.762 0.9867 0.3032 1.4459 23275TIP3 H226400 9.594 11.474 0.710 -0.3669 -1.0089 0.4989 23276TIP3 OH226401 3.835 5.217 2.872 0.5868 0.3578 -0.0088 23276TIP3 H126402 3.774 5.168 2.927 -1.0129 1.3945 -0.7797 23276TIP3 H226403 3.865 5.153 2.807 -0.1181 -0.0556 0.0548 23277TIP3 OH226404 11.072 9.525 2.277 0.1285 0.7970 0.2495 23277TIP3 H126405 11.163 9.552 2.290 0.7453 -1.4547 0.9459 23277TIP3 H226406 11.059 9.453 2.339 -2.7555 2.3113 1.5892 23278TIP3 OH226407 6.883 6.848 0.608 -0.6269 0.3029 1.0338 23278TIP3 H126408 6.873 6.943 0.601 -0.7579 0.2175 -0.0924 23278TIP3 H226409 6.822 6.823 0.676 -2.3914 0.7448 -0.3267 23279TIP3 OH226410 2.872 9.579 3.551 0.5497 0.3973 0.4832 23279TIP3 H126411 2.887 9.600 3.459 0.8144 0.7805 0.6145 23279TIP3 H226412 2.797 9.519 3.550 1.2782 -0.5292 -0.0698 23280TIP3 OH226413 8.350 8.006 12.590 0.5252 -0.2252 0.2723 23280TIP3 H126414 8.294 7.958 12.528 2.8593 -1.9049 -0.6643 23280TIP3 H226415 8.372 7.941 12.657 -1.4186 1.3796 2.6895 23281TIP3 OH226416 11.053 3.617 11.593 -0.3484 -0.4195 0.7054 23281TIP3 H126417 11.028 3.599 11.502 0.6528 -1.4461 0.6065 23281TIP3 H226418 11.090 3.705 11.591 3.9355 -1.9798 -0.8835 23282TIP3 OH226419 9.218 2.980 2.501 0.1925 -0.1603 -0.4425 23282TIP3 H126420 9.221 3.020 2.588 -1.3046 0.1894 -0.5342 23282TIP3 H226421 9.125 2.968 2.482 0.3171 1.9456 -2.9680 23283TIP3 OH226422 8.224 8.103 1.149 -0.1716 -0.0228 0.1252 23283TIP3 H126423 8.243 8.196 1.164 -1.3936 0.1857 0.5128 23283TIP3 H226424 8.305 8.067 1.113 -0.8821 2.1122 -4.2505 23284TIP3 OH226425 4.521 4.783 11.417 -0.1360 0.0514 -0.0881 23284TIP3 H126426 4.463 4.797 11.343 0.1271 1.7412 -0.0245 23284TIP3 H226427 4.464 4.795 11.494 0.0123 0.4014 -0.0295 23285TIP3 OH226428 3.556 8.898 9.899 -0.2628 0.1811 -0.1596 23285TIP3 H126429 3.475 8.922 9.855 1.5346 4.5234 -1.6851 23285TIP3 H226430 3.534 8.895 9.992 -2.6020 -1.4194 -0.6962 23286TIP3 OH226431 4.238 5.151 0.464 -0.2866 -0.5643 0.5441 23286TIP3 H126432 4.185 5.074 0.446 -0.8500 -0.5282 1.9078 23286TIP3 H226433 4.175 5.220 0.484 0.2100 0.2493 -0.5689 23287TIP3 OH226434 4.441 6.743 12.189 0.0606 0.1988 -0.1954 23287TIP3 H126435 4.378 6.808 12.221 1.2567 1.5122 -0.3703 23287TIP3 H226436 4.388 6.678 12.143 -1.0924 1.8018 -1.2375 23288TIP3 OH226437 9.514 10.748 13.000 0.0571 -0.1392 -0.5041 23288TIP3 H126438 9.575 10.814 13.033 0.7310 -0.6400 -0.7339 23288TIP3 H226439 9.569 10.686 12.952 -0.3305 -1.6857 0.9537 23289TIP3 OH226440 11.345 11.845 2.122 -0.2345 -0.1250 -0.1555 23289TIP3 H126441 11.409 11.817 2.187 1.5982 3.1295 -0.3853 23289TIP3 H226442 11.374 11.804 2.041 -0.3507 -1.1996 0.3241 23290TIP3 OH226443 3.770 9.081 3.711 -0.3737 0.1181 -0.0782 23290TIP3 H126444 3.723 9.083 3.627 0.4178 0.8129 -0.5149 23290TIP3 H226445 3.811 9.167 3.718 0.1398 -0.1783 0.7018 23291TIP3 OH226446 5.586 5.397 11.132 -0.0059 -1.0595 0.5293 23291TIP3 H126447 5.634 5.337 11.190 -0.4274 -1.9738 -0.0407 23291TIP3 H226448 5.497 5.398 11.169 -0.2296 -1.5071 0.0169 23292TIP3 OH226449 3.505 0.234 0.361 -0.3073 -0.4096 -0.3096 23292TIP3 H126450 3.563 0.235 0.437 -1.4818 2.9254 0.7061 23292TIP3 H226451 3.540 0.304 0.304 -2.7047 1.0818 -0.0740 23293TIP3 OH226452 9.500 2.788 12.748 -0.3469 0.0331 0.0467 23293TIP3 H126453 9.420 2.787 12.696 -0.6159 -0.2126 0.4618 23293TIP3 H226454 9.473 2.758 12.834 0.2749 -0.4616 0.0753 23294TIP3 OH226455 1.772 0.180 0.522 -0.6800 -0.4340 0.0437 23294TIP3 H126456 1.737 0.127 0.451 0.1184 -0.2905 -0.4769 23294TIP3 H226457 1.766 0.270 0.490 3.2732 -0.5530 -1.6127 23295TIP3 OH226458 7.353 4.397 2.276 -0.0093 0.4071 0.0178 23295TIP3 H126459 7.277 4.447 2.246 -1.6222 0.9153 4.2012 23295TIP3 H226460 7.323 4.306 2.276 0.8904 0.0612 -2.0931 23296TIP3 OH226461 0.816 11.512 2.010 0.9405 -0.0225 0.0459 23296TIP3 H126462 0.725 11.488 1.993 0.5529 2.2355 -1.4864 23296TIP3 H226463 0.868 11.448 1.960 0.0801 0.3187 -1.3259 23297TIP3 OH226464 9.190 3.963 1.663 -0.1794 0.2122 -0.4846 23297TIP3 H126465 9.110 4.005 1.696 0.4974 0.3240 1.0910 23297TIP3 H226466 9.163 3.924 1.580 -1.3644 1.9751 -1.0030 23298TIP3 OH226467 6.333 8.586 9.847 0.0516 0.1779 -0.2865 23298TIP3 H126468 6.385 8.661 9.877 1.5356 -0.4259 -1.2453 23298TIP3 H226469 6.307 8.542 9.928 1.2827 0.3467 0.2318 23299TIP3 OH226470 5.968 6.014 10.913 0.6343 0.1985 0.1690 23299TIP3 H126471 5.945 6.043 10.825 0.4221 2.3587 0.8864 23299TIP3 H226472 5.985 6.094 10.961 -0.3306 -0.8505 2.4075 23300TIP3 OH226473 7.784 2.580 1.403 0.0809 0.0814 0.2889 23300TIP3 H126474 7.744 2.494 1.387 1.0907 -0.3893 0.2336 23300TIP3 H226475 7.859 2.584 1.344 -1.3464 2.0433 -1.5304 23301TIP3 OH226476 0.785 11.505 2.705 -0.0324 0.0324 -0.7257 23301TIP3 H126477 0.731 11.557 2.645 -1.5450 -0.7464 -0.1053 23301TIP3 H226478 0.721 11.461 2.761 1.1988 -2.4366 -1.1592 23302TIP3 OH226479 7.087 10.309 3.988 0.3097 0.4593 -0.5664 23302TIP3 H126480 7.104 10.337 4.078 3.1580 0.5911 -1.0496 23302TIP3 H226481 7.008 10.256 3.994 0.3710 0.5338 2.0045 23303TIP3 OH226482 5.452 9.780 3.010 0.9160 -0.5690 -0.6927 23303TIP3 H126483 5.546 9.790 3.023 0.5734 0.6236 1.1460 23303TIP3 H226484 5.436 9.687 3.026 1.6158 -0.5380 0.2961 23304TIP3 OH226485 10.491 1.102 0.325 -0.5009 -0.3248 0.2693 23304TIP3 H126486 10.563 1.160 0.300 -2.1993 2.1431 0.7542 23304TIP3 H226487 10.450 1.078 0.242 -0.0263 -0.5240 0.0889 23305TIP3 OH226488 8.257 10.070 10.615 -0.3706 0.4878 -0.2189 23305TIP3 H126489 8.169 10.035 10.601 -0.6438 1.4577 -1.0285 23305TIP3 H226490 8.271 10.062 10.709 -0.3834 -1.8353 -0.3467 23306TIP3 OH226491 10.221 2.852 12.216 0.2278 -0.3170 0.2148 23306TIP3 H126492 10.273 2.823 12.291 1.6329 1.4107 -0.0226 23306TIP3 H226493 10.203 2.944 12.233 2.2615 0.6986 -2.3787 23307TIP3 OH226494 9.509 10.087 9.265 0.0726 0.6735 -0.2600 23307TIP3 H126495 9.597 10.057 9.289 0.0205 -1.3441 -2.2314 23307TIP3 H226496 9.524 10.150 9.193 -0.0804 0.8814 -0.1117 23308TIP3 OH226497 11.185 8.839 2.916 0.4029 -0.7535 -0.1687 23308TIP3 H126498 11.190 8.804 3.004 -0.8349 -0.0042 0.2263 23308TIP3 H226499 11.095 8.821 2.888 0.5280 -0.2187 -0.9484 23309TIP3 OH226500 5.106 2.720 0.258 -1.1388 -0.1175 0.2420 23309TIP3 H126501 5.096 2.631 0.290 -2.2813 0.1591 0.6982 23309TIP3 H226502 5.083 2.715 0.165 -0.9867 -0.3310 0.2151 23310TIP3 OH226503 9.475 8.574 8.876 -0.1801 -0.2865 0.2192 23310TIP3 H126504 9.426 8.503 8.833 -0.1273 -0.5412 0.5710 23310TIP3 H226505 9.463 8.557 8.970 2.4420 -1.6865 0.3721 23311TIP3 OH226506 5.841 9.368 12.406 -0.7335 0.9406 -0.7838 23311TIP3 H126507 5.852 9.358 12.312 2.2302 -1.3347 -0.3385 23311TIP3 H226508 5.916 9.422 12.433 -1.7951 1.9561 0.2769 23312TIP3 OH226509 2.315 4.021 0.913 -0.1231 0.2091 -0.0750 23312TIP3 H126510 2.266 3.941 0.932 -0.0676 0.3108 0.5149 23312TIP3 H226511 2.356 4.045 0.996 0.7829 0.2311 -0.5151 23313TIP3 OH226512 11.793 0.564 2.301 0.4647 0.0481 0.1195 23313TIP3 H126513 11.864 0.567 2.366 0.9875 -1.0119 -0.3755 23313TIP3 H226514 11.761 0.654 2.297 -1.2618 -0.2217 3.6580 23314TIP3 OH226515 4.195 2.195 10.952 -0.1626 -0.1924 0.1715 23314TIP3 H126516 4.208 2.103 10.975 1.6350 0.0100 0.0709 23314TIP3 H226517 4.229 2.243 11.027 0.3196 0.4074 -0.4325 23315TIP3 OH226518 0.176 6.005 2.532 0.2866 -0.3772 0.1631 23315TIP3 H126519 0.123 5.943 2.581 -1.3299 1.4832 0.9073 23315TIP3 H226520 0.265 5.971 2.538 -0.5138 -2.4855 0.6735 23316TIP3 OH226521 6.402 0.266 12.122 -0.3181 -0.5392 0.7505 23316TIP3 H126522 6.442 0.184 12.094 -0.6943 -0.5483 0.2310 23316TIP3 H226523 6.308 0.247 12.121 -0.6447 0.8057 -2.3709 23317TIP3 OH226524 6.386 11.462 0.513 0.8240 -0.0246 -0.4082 23317TIP3 H126525 6.399 11.368 0.505 -2.2925 -0.8721 2.1582 23317TIP3 H226526 6.356 11.490 0.427 -2.5194 -2.3743 -0.1745 23318TIP3 OH226527 1.471 0.813 2.854 0.2313 -0.8370 0.4263 23318TIP3 H126528 1.416 0.876 2.900 2.3308 -0.2728 2.4108 23318TIP3 H226529 1.507 0.861 2.780 1.1686 0.1392 1.4589 23319TIP3 OH226530 7.348 9.123 11.541 0.3165 0.2883 0.7089 23319TIP3 H126531 7.268 9.096 11.496 -0.7911 -1.6483 3.5018 23319TIP3 H226532 7.331 9.213 11.567 -0.3559 0.3739 0.0119 23320TIP3 OH226533 4.567 4.762 3.356 0.9393 -0.1589 0.5327 23320TIP3 H126534 4.597 4.836 3.304 0.1466 -0.5959 -0.5892 23320TIP3 H226535 4.504 4.800 3.418 0.3937 0.0963 -0.1634 23321TIP3 OH226536 6.362 7.134 2.683 0.1416 -0.1001 0.5776 23321TIP3 H126537 6.340 7.042 2.696 0.6242 -0.0388 2.0950 23321TIP3 H226538 6.425 7.135 2.610 -2.1842 -0.6095 -1.5574 23322TIP3 OH226539 3.138 6.222 3.030 0.4001 0.0973 0.4545 23322TIP3 H126540 3.162 6.144 3.080 -1.8256 -1.6001 -0.9033 23322TIP3 H226541 3.167 6.203 2.941 -1.2917 0.2148 -0.1536 23323TIP3 OH226542 4.402 2.240 3.009 0.6890 -0.2211 0.0278 23323TIP3 H126543 4.411 2.302 3.081 0.0945 -0.2339 0.1166 23323TIP3 H226544 4.313 2.254 2.976 0.1631 -1.7482 0.7259 23324TIP3 OH226545 7.925 2.618 9.426 -0.6210 -0.0680 0.3938 23324TIP3 H126546 7.947 2.562 9.501 1.0300 1.5803 1.2517 23324TIP3 H226547 7.859 2.569 9.378 -0.1722 -2.1686 1.7498 23325TIP3 OH226548 4.397 3.814 12.356 -0.0473 0.0520 0.0166 23325TIP3 H126549 4.430 3.784 12.441 0.1444 0.0038 -0.0731 23325TIP3 H226550 4.436 3.901 12.345 -1.9115 1.0813 1.0273 23326TIP3 OH226551 8.976 4.920 4.434 0.6239 -0.0240 0.0442 23326TIP3 H126552 8.970 4.827 4.457 -0.8471 -0.2939 -1.2456 23326TIP3 H226553 8.927 4.965 4.503 -2.2645 -0.6569 -1.4370 23327TIP3 OH226554 7.584 4.851 3.975 -0.0965 0.5162 -1.0289 23327TIP3 H126555 7.500 4.863 4.019 -0.6556 -0.8835 -1.6626 23327TIP3 H226556 7.614 4.939 3.955 -1.0197 1.0630 -0.0624 23328TIP3 OH226557 10.404 1.229 3.051 0.1975 -0.1825 -0.6374 23328TIP3 H126558 10.439 1.317 3.039 -0.8370 0.7381 2.1774 23328TIP3 H226559 10.344 1.217 2.978 -0.0677 1.6922 -0.7794 23329TIP3 OH226560 9.305 1.657 1.873 0.3590 -0.0148 0.7148 23329TIP3 H126561 9.256 1.599 1.815 1.2025 0.8823 -0.9358 23329TIP3 H226562 9.372 1.600 1.911 -0.5067 -0.7172 1.2616 23330TIP3 OH226563 0.781 2.078 11.627 0.1820 0.3255 0.2579 23330TIP3 H126564 0.705 2.065 11.684 -0.7570 0.8632 -0.8337 23330TIP3 H226565 0.753 2.145 11.565 0.6079 -1.3507 -1.8342 23331TIP3 OH226566 7.123 9.526 0.759 0.0932 -0.1398 -0.1914 23331TIP3 H126567 7.073 9.519 0.678 0.7818 1.1975 -0.7598 23331TIP3 H226568 7.159 9.615 0.758 -0.1138 0.0175 1.7221 23332TIP3 OH226569 2.270 6.012 2.010 0.1419 -0.3647 -0.3734 23332TIP3 H126570 2.180 6.012 1.977 0.1073 0.3103 -0.3076 23332TIP3 H226571 2.316 6.072 1.952 0.0349 0.9992 0.8783 23333TIP3 OH226572 11.495 9.300 12.684 -0.2568 -0.0380 0.1482 23333TIP3 H126573 11.566 9.317 12.622 -0.4771 0.7654 0.0978 23333TIP3 H226574 11.474 9.208 12.673 0.1642 -0.0612 -0.4881 23334TIP3 OH226575 2.260 4.419 10.606 -0.7806 0.9853 0.3103 23334TIP3 H126576 2.293 4.426 10.517 -0.5623 1.1831 0.4070 23334TIP3 H226577 2.326 4.367 10.652 -1.3842 0.0079 0.1096 23335TIP3 OH226578 5.871 10.238 1.848 0.0549 0.1324 0.4386 23335TIP3 H126579 5.895 10.313 1.792 -0.3263 1.2842 1.7656 23335TIP3 H226580 5.935 10.240 1.919 0.3347 -1.1316 0.2506 23336TIP3 OH226581 8.096 1.305 1.516 -0.3243 0.5868 0.3699 23336TIP3 H126582 8.089 1.400 1.506 -1.9613 0.2762 -3.6130 23336TIP3 H226583 8.039 1.284 1.589 -0.6243 2.5818 0.7764 23337TIP3 OH226584 11.475 4.697 10.126 -0.3603 0.0931 0.4510 23337TIP3 H126585 11.560 4.722 10.091 -0.1480 0.5045 1.2342 23337TIP3 H226586 11.496 4.646 10.205 -0.8370 -0.2135 0.3854 23338TIP3 OH226587 7.003 11.132 4.481 -0.1861 0.1708 0.7209 23338TIP3 H126588 6.927 11.168 4.436 0.2860 -0.1619 -0.3651 23338TIP3 H226589 7.061 11.207 4.495 -0.8259 0.4872 1.8437 23339TIP3 OH226590 8.440 8.360 2.226 -0.0020 -0.0510 -0.0058 23339TIP3 H126591 8.375 8.430 2.218 -0.7560 -0.6906 0.4476 23339TIP3 H226592 8.393 8.281 2.200 0.2089 -0.7258 1.5611 23340TIP3 OH226593 4.306 3.356 1.548 0.4456 -0.2547 -0.3789 23340TIP3 H126594 4.267 3.301 1.616 1.4422 0.4115 0.7677 23340TIP3 H226595 4.257 3.438 1.552 1.7546 0.5163 0.9392 23341TIP3 OH226596 5.108 2.353 0.548 0.7747 0.6889 0.5030 23341TIP3 H126597 5.104 2.446 0.571 0.5408 0.4438 1.5137 23341TIP3 H226598 5.152 2.351 0.463 2.8596 1.5779 1.5005 23342TIP3 OH226599 3.305 5.337 9.955 -0.2427 -0.1451 0.7177 23342TIP3 H126600 3.215 5.314 9.933 0.4164 -1.3047 -0.9363 23342TIP3 H226601 3.344 5.256 9.988 1.0051 -0.5151 -1.4504 23343TIP3 OH226602 7.128 2.919 2.996 -0.2570 0.0360 -0.4540 23343TIP3 H126603 7.173 2.944 3.076 0.0830 2.3452 -1.2978 23343TIP3 H226604 7.062 2.856 3.024 0.1960 0.3835 1.5411 23344TIP3 OH226605 0.793 5.355 10.212 0.0068 0.0325 -0.4310 23344TIP3 H126606 0.866 5.325 10.265 -0.2843 -0.0900 -0.0955 23344TIP3 H226607 0.818 5.443 10.182 1.8329 -1.3025 -3.2261 23345TIP3 OH226608 9.539 0.468 11.359 0.3326 -0.1705 -0.5960 23345TIP3 H126609 9.483 0.534 11.319 -0.8817 -1.1908 -0.6275 23345TIP3 H226610 9.573 0.510 11.438 -0.8775 0.3079 -0.3102 23346TIP3 OH226611 0.332 1.738 2.732 0.1879 0.4462 -0.1730 23346TIP3 H126612 0.417 1.771 2.704 -0.2863 0.2451 -1.9910 23346TIP3 H226613 0.323 1.653 2.689 -1.1108 0.6642 -0.3780 23347TIP3 OH226614 11.075 7.980 3.390 -0.1248 -0.2752 -0.3738 23347TIP3 H126615 11.090 8.002 3.298 -0.0904 0.4993 -0.1900 23347TIP3 H226616 11.162 7.955 3.423 -0.2198 -1.0007 -0.6621 23348TIP3 OH226617 6.426 3.382 12.184 0.4215 -0.1943 -0.4043 23348TIP3 H126618 6.382 3.378 12.269 -0.1667 -3.1856 -0.7468 23348TIP3 H226619 6.519 3.375 12.205 0.4299 1.0644 0.0596 23349TIP3 OH226620 0.512 0.434 12.361 -0.4286 0.0356 -0.4368 23349TIP3 H126621 0.497 0.513 12.309 -1.3796 -0.1235 -0.4200 23349TIP3 H226622 0.425 0.395 12.372 0.1217 -1.5508 -1.2855 23350TIP3 OH226623 6.483 3.786 2.908 0.1127 -0.7567 -0.1842 23350TIP3 H126624 6.488 3.754 2.818 -0.9533 -0.9060 -0.2073 23350TIP3 H226625 6.400 3.833 2.912 -0.1357 -1.2492 0.8763 23351TIP3 OH226626 3.086 0.059 4.544 0.1209 -0.3322 0.1491 23351TIP3 H126627 3.005 0.017 4.575 -1.5042 1.3691 -1.5329 23351TIP3 H226628 3.102 0.130 4.606 -0.0682 -0.2369 0.0887 23352TIP3 OH226629 0.744 0.820 10.878 -0.1467 -0.4071 0.2383 23352TIP3 H126630 0.818 0.880 10.871 0.1807 -0.7491 0.7640 23352TIP3 H226631 0.775 0.738 10.841 -1.4590 0.4545 -3.1472 23353TIP3 OH226632 9.540 10.595 1.795 0.1754 0.4222 -0.2725 23353TIP3 H126633 9.461 10.646 1.810 0.6317 0.7870 0.9793 23353TIP3 H226634 9.536 10.525 1.860 1.2617 0.9088 0.3443 23354TIP3 OH226635 11.389 6.198 12.259 0.2008 -0.4329 -0.4291 23354TIP3 H126636 11.450 6.129 12.234 0.8141 0.0742 -0.3479 23354TIP3 H226637 11.395 6.203 12.354 1.1085 0.5792 -0.5186 23355TIP3 OH226638 2.022 9.406 9.541 -0.4724 0.2060 0.0695 23355TIP3 H126639 2.039 9.401 9.635 0.0649 -2.9652 -0.1063 23355TIP3 H226640 2.096 9.454 9.505 -0.3895 0.9319 1.1581 23356TIP3 OH226641 0.606 2.899 11.945 0.1059 0.4942 -0.0784 23356TIP3 H126642 0.586 2.872 12.034 1.6859 0.6568 0.3565 23356TIP3 H226643 0.619 2.994 11.950 1.0834 0.3867 -0.2815 23357TIP3 OH226644 0.105 1.619 3.204 -0.2812 -0.0335 -0.4811 23357TIP3 H126645 0.050 1.639 3.129 -0.5564 -1.1441 -0.5922 23357TIP3 H226646 0.184 1.580 3.166 0.6265 1.5410 -0.3267 23358TIP3 OH226647 9.523 9.520 4.117 -0.3925 -0.6677 0.4693 23358TIP3 H126648 9.444 9.536 4.064 1.1378 1.2699 -1.3775 23358TIP3 H226649 9.541 9.427 4.105 -0.5442 -0.4538 -1.8622 23359TIP3 OH226650 8.948 7.269 12.176 -0.2760 0.4398 0.4226 23359TIP3 H126651 9.011 7.340 12.189 0.1046 0.4824 -1.4639 23359TIP3 H226652 8.955 7.216 12.256 2.8440 -0.0691 -0.0654 23360TIP3 OH226653 2.680 8.823 2.862 0.2199 -0.4386 -0.3369 23360TIP3 H126654 2.740 8.853 2.930 -0.9517 -1.8273 1.4043 23360TIP3 H226655 2.609 8.887 2.863 0.1356 -0.5348 -0.1543 23361TIP3 OH226656 9.534 10.643 3.933 -0.1915 -0.4948 0.1546 23361TIP3 H126657 9.523 10.725 3.885 -1.4839 -0.1627 0.9594 23361TIP3 H226658 9.491 10.577 3.878 -1.8006 -0.0912 0.8500 23362TIP3 OH226659 6.730 9.262 11.585 -0.1190 -0.0484 0.4779 23362TIP3 H126660 6.824 9.267 11.603 0.4482 0.7128 -2.1524 23362TIP3 H226661 6.700 9.353 11.592 -0.5617 -0.2203 0.8327 23363TIP3 OH226662 9.549 3.101 9.513 -0.4078 0.6721 0.4545 23363TIP3 H126663 9.609 3.166 9.551 1.7958 -0.9704 -0.0160 23363TIP3 H226664 9.571 3.019 9.557 -0.9059 -0.3765 -1.1765 23364TIP3 OH226665 0.441 11.116 1.022 0.0770 -0.4309 -0.2862 23364TIP3 H126666 0.431 11.039 1.078 -3.2011 1.5419 2.2950 23364TIP3 H226667 0.392 11.095 0.943 0.3456 -1.4494 -0.1941 23365TIP3 OH226668 1.581 0.457 2.429 -0.3445 0.3138 -0.5781 23365TIP3 H126669 1.535 0.525 2.478 1.4081 0.5713 0.8130 23365TIP3 H226670 1.582 0.382 2.488 2.2245 0.7774 0.0807 23366TIP3 OH226671 4.525 9.981 1.674 0.2635 0.2909 -0.1631 23366TIP3 H126672 4.619 9.967 1.664 0.5100 0.1864 1.8760 23366TIP3 H226673 4.486 9.894 1.668 0.2437 0.3744 -1.3679 23367TIP3 OH226674 2.645 8.864 2.589 0.1265 0.2108 0.7183 23367TIP3 H126675 2.672 8.834 2.675 -0.9809 -0.4871 0.8437 23367TIP3 H226676 2.558 8.902 2.602 -0.2490 -0.2963 -0.1377 23368TIP3 OH226677 3.393 10.551 2.823 -0.0539 0.0696 0.0428 23368TIP3 H126678 3.450 10.483 2.788 -0.3991 0.0162 -0.4264 23368TIP3 H226679 3.453 10.619 2.855 0.2855 -0.3818 0.3642 23369TIP3 OH226680 3.734 10.417 9.195 0.0444 0.8607 -0.5321 23369TIP3 H126681 3.708 10.382 9.280 0.6642 1.2717 -0.1607 23369TIP3 H226682 3.787 10.347 9.156 0.4165 0.9783 -0.2393 23370TIP3 OH226683 10.947 3.848 4.756 0.9190 -0.1677 0.2250 23370TIP3 H126684 10.865 3.802 4.778 0.1020 -0.0534 -2.2355 23370TIP3 H226685 11.007 3.778 4.732 0.3470 -0.1233 -1.4634 23371TIP3 OH226686 7.830 11.145 4.881 -1.0545 -0.4070 0.0008 23371TIP3 H126687 7.904 11.156 4.822 -2.4728 -0.5859 -1.9260 23371TIP3 H226688 7.851 11.199 4.957 1.0021 -0.4198 -0.4927 23372TIP3 OH226689 2.791 10.248 3.453 -0.5373 -0.2573 0.3321 23372TIP3 H126690 2.797 10.338 3.483 0.5116 -0.6063 1.2143 23372TIP3 H226691 2.790 10.255 3.357 0.2502 0.6568 0.3705 23373TIP3 OH226692 2.955 7.872 0.135 0.2816 -0.0420 -0.2310 23373TIP3 H126693 2.895 7.825 0.193 0.4975 -0.1644 -0.1042 23373TIP3 H226694 3.042 7.846 0.165 0.3996 0.2868 -0.2911 23374TIP3 OH226695 4.115 2.480 2.166 -0.2996 -0.4709 -0.0037 23374TIP3 H126696 4.113 2.478 2.070 0.2637 1.7427 -0.1053 23374TIP3 H226697 4.029 2.516 2.191 -0.3010 -0.6925 0.3147 23375TIP3 OH226698 7.094 4.440 1.917 0.1413 0.1032 -0.0384 23375TIP3 H126699 7.172 4.485 1.884 -1.7974 1.8687 -2.5146 23375TIP3 H226700 7.025 4.463 1.856 -2.8050 0.0079 2.9857 23376TIP3 OH226701 10.235 6.314 2.173 -0.3240 0.0197 -0.6284 23376TIP3 H126702 10.215 6.406 2.191 0.7337 0.3289 -0.9536 23376TIP3 H226703 10.272 6.314 2.085 0.5593 -0.5804 -0.2700 23377TIP3 OH226704 3.816 6.186 8.944 0.3366 -0.0356 -0.6741 23377TIP3 H126705 3.870 6.265 8.936 -0.7582 0.5947 -2.4676 23377TIP3 H226706 3.860 6.134 9.012 0.5340 2.5134 1.3000 23378TIP3 OH226707 9.836 7.782 2.694 -0.1662 -0.1996 -0.6393 23378TIP3 H126708 9.750 7.822 2.707 -0.6201 -0.8804 -1.4615 23378TIP3 H226709 9.898 7.854 2.705 -0.7467 0.0667 1.1657 23379TIP3 OH226710 10.628 4.976 12.161 0.3780 0.6016 -0.3055 23379TIP3 H126711 10.673 4.977 12.077 -1.0994 1.4073 -1.1365 23379TIP3 H226712 10.648 5.061 12.200 0.0607 0.7207 -0.4026 23380TIP3 OH226713 2.873 8.121 11.040 0.6957 -0.2113 0.1790 23380TIP3 H126714 2.949 8.107 11.096 1.8134 1.0790 -0.9126 23380TIP3 H226715 2.863 8.039 10.992 -0.3320 -1.3568 2.2506 23381TIP3 OH226716 11.759 5.997 1.788 -0.5094 0.1335 -0.5358 23381TIP3 H126717 11.816 5.946 1.731 -1.6028 -0.0592 -1.4953 23381TIP3 H226718 11.671 5.965 1.769 -0.9161 0.0759 1.2688 23382TIP3 OH226719 3.446 0.675 1.206 0.2245 -0.3314 0.1523 23382TIP3 H126720 3.360 0.698 1.171 -0.3818 -0.7228 1.3428 23382TIP3 H226721 3.505 0.740 1.168 -0.2673 -1.1263 -2.1001 23383TIP3 OH226722 3.904 1.819 1.512 -0.9014 0.5525 0.7690 23383TIP3 H126723 3.847 1.851 1.582 0.0769 2.1677 0.8652 23383TIP3 H226724 3.937 1.898 1.469 0.5882 -0.3425 0.1810 23384TIP3 OH226725 10.572 5.651 10.938 -0.3376 -0.6205 -0.2718 23384TIP3 H126726 10.665 5.667 10.927 -0.5482 0.8997 -0.0878 23384TIP3 H226727 10.537 5.651 10.849 0.0119 -2.6883 -0.4654 23385TIP3 OH226728 2.870 10.193 10.474 -0.3282 0.4868 -0.3861 23385TIP3 H126729 2.961 10.166 10.485 -0.4843 0.2638 0.4617 23385TIP3 H226730 2.875 10.287 10.454 0.0587 0.6722 0.5249 23386TIP3 OH226731 9.192 5.999 3.390 -0.2076 -0.4949 0.6212 23386TIP3 H126732 9.281 5.967 3.398 -0.7549 -3.4794 -2.8241 23386TIP3 H226733 9.144 5.955 3.460 0.7603 0.5687 2.0260 23387TIP3 OH226734 7.131 7.273 8.677 -0.3861 0.4998 -0.2278 23387TIP3 H126735 7.166 7.210 8.741 -1.2057 -1.6298 -1.7471 23387TIP3 H226736 7.207 7.298 8.624 -0.2887 -0.4712 -0.5757 23388TIP3 OH226737 2.833 8.105 11.680 0.4109 0.4213 -0.1511 23388TIP3 H126738 2.871 8.024 11.645 -3.4177 -2.2257 1.1319 23388TIP3 H226739 2.859 8.106 11.772 -0.4547 0.0005 0.1047 23389TIP3 OH226740 1.050 1.697 9.498 -0.0589 -0.0822 -0.0388 23389TIP3 H126741 1.043 1.753 9.421 0.6675 1.1406 0.7548 23389TIP3 H226742 1.106 1.625 9.471 0.8121 0.7258 -0.4582 23390TIP3 OH226743 0.066 2.280 12.992 -0.1319 0.0561 -0.1439 23390TIP3 H126744 0.012 2.321 12.925 0.3447 -0.7310 -1.0333 23390TIP3 H226745 0.019 2.297 13.074 -0.4977 1.4016 -0.6076 23391TIP3 OH226746 1.659 6.319 12.420 0.9065 -0.0714 0.1967 23391TIP3 H126747 1.698 6.233 12.436 -3.4409 -2.2710 0.4612 23391TIP3 H226748 1.661 6.329 12.325 2.2090 -0.0240 0.2188 23392TIP3 OH226749 9.093 6.787 10.763 -0.2788 -0.1234 0.4864 23392TIP3 H126750 9.129 6.719 10.821 -0.0032 -0.4827 -0.0976 23392TIP3 H226751 9.053 6.738 10.691 0.3876 0.3447 -0.2151 23393TIP3 OH226752 5.103 5.120 4.082 -0.5357 0.3588 0.0593 23393TIP3 H126753 5.115 5.214 4.100 0.4434 -0.3519 3.9494 23393TIP3 H226754 5.170 5.076 4.134 -1.2858 -2.5900 -1.2489 23394TIP3 OH226755 8.535 7.101 11.913 0.5526 -0.2272 0.0001 23394TIP3 H126756 8.442 7.115 11.932 0.5712 0.8459 -0.5957 23394TIP3 H226757 8.574 7.188 11.925 1.0703 -0.1558 -1.9648 23395TIP3 OH226758 9.845 11.468 9.553 0.1915 -0.0986 0.2965 23395TIP3 H126759 9.917 11.491 9.611 -0.4597 0.1297 1.0441 23395TIP3 H226760 9.785 11.417 9.608 -0.2364 -0.2497 -0.2938 23396TIP3 OH226761 1.546 6.863 1.777 0.6736 -0.0006 0.2497 23396TIP3 H126762 1.522 6.941 1.828 -0.7431 1.1479 -2.0105 23396TIP3 H226763 1.641 6.856 1.788 0.7976 1.8929 0.7552 23397TIP3 OH226764 8.490 10.834 10.663 0.0835 -0.4767 -0.6991 23397TIP3 H126765 8.552 10.898 10.628 -0.8802 -0.1473 -1.8667 23397TIP3 H226766 8.443 10.880 10.731 2.1219 -1.1833 1.3141 23398TIP3 OH226767 9.600 8.162 0.869 0.0373 0.0327 -0.3132 23398TIP3 H126768 9.582 8.145 0.777 1.2248 -1.4577 -0.3027 23398TIP3 H226769 9.519 8.137 0.914 -0.3719 0.2872 -0.9007 23399TIP3 OH226770 2.135 2.308 1.275 -0.9190 0.1154 0.6536 23399TIP3 H126771 2.219 2.337 1.311 -1.6893 1.6470 1.3051 23399TIP3 H226772 2.157 2.276 1.187 0.4527 -0.2789 1.1192 23400TIP3 OH226773 10.701 11.121 1.361 0.4092 -0.4841 0.0706 23400TIP3 H126774 10.642 11.107 1.436 -0.1303 0.9933 -0.0556 23400TIP3 H226775 10.784 11.148 1.401 -0.3710 2.0440 0.1498 23401TIP3 OH226776 1.579 3.692 2.049 0.1812 0.1795 0.1264 23401TIP3 H126777 1.579 3.782 2.082 3.0774 0.1426 0.4610 23401TIP3 H226778 1.617 3.699 1.961 -0.8289 -0.5863 -0.3924 23402TIP3 OH226779 1.418 3.880 1.772 -0.1833 0.1648 0.0514 23402TIP3 H126780 1.448 3.896 1.861 0.2530 -0.6954 0.0731 23402TIP3 H226781 1.415 3.785 1.765 0.2661 0.2143 -1.0053 23403TIP3 OH226782 3.260 1.253 8.640 0.4583 0.1707 -0.4342 23403TIP3 H126783 3.214 1.204 8.571 1.0354 0.1148 -0.7894 23403TIP3 H226784 3.213 1.230 8.721 0.1034 -0.1816 -0.7325 23404TIP3 OH226785 6.165 11.731 0.122 -0.2958 -0.1758 0.2112 23404TIP3 H126786 6.188 11.784 0.198 1.1983 -0.2156 -0.1739 23404TIP3 H226787 6.207 11.776 0.048 -2.1498 0.1717 -0.7039 23405TIP3 OH226788 0.050 11.460 1.237 -0.3637 0.2775 -0.1898 23405TIP3 H126789 -0.017 11.434 1.175 0.3210 -1.5372 -0.2528 23405TIP3 H226790 0.014 11.536 1.282 -1.0595 1.3621 -2.4651 23406TIP3 OH226791 8.856 6.512 10.923 0.3097 0.4872 0.0980 23406TIP3 H126792 8.850 6.598 10.965 -1.0254 -0.1656 1.3134 23406TIP3 H226793 8.792 6.515 10.852 -0.8888 0.0150 1.1117 23407TIP3 OH226794 10.191 5.674 0.937 0.3332 0.5605 0.1503 23407TIP3 H126795 10.227 5.728 0.866 -1.0729 -0.5180 -1.4704 23407TIP3 H226796 10.230 5.588 0.924 -0.6641 0.1051 0.0748 23408TIP3 OH226797 6.577 7.383 10.294 0.1087 -0.5667 0.2025 23408TIP3 H126798 6.639 7.335 10.348 -0.1656 -1.6213 -0.3734 23408TIP3 H226799 6.552 7.459 10.346 3.1342 0.8314 -0.2109 23409TIP3 OH226800 11.548 10.943 3.640 -0.4544 0.1351 0.3316 23409TIP3 H126801 11.572 10.903 3.557 0.1234 -0.0435 0.5817 23409TIP3 H226802 11.475 11.001 3.618 -0.8974 -0.5856 -0.1420 23410TIP3 OH226803 4.318 7.813 12.957 -0.4378 -0.0464 -0.4251 23410TIP3 H126804 4.372 7.810 12.878 0.5382 0.5803 0.1808 23410TIP3 H226805 4.298 7.906 12.968 -0.4232 -0.1058 0.1411 23411TIP3 OH226806 11.145 1.416 9.502 0.2107 -0.1593 -0.0806 23411TIP3 H126807 11.114 1.506 9.501 1.3498 0.2605 -1.2515 23411TIP3 H226808 11.092 1.372 9.435 1.5725 0.3934 -1.5985 23412TIP3 OH226809 5.502 10.434 10.155 0.8063 -0.6359 -0.3156 23412TIP3 H126810 5.505 10.491 10.232 0.4304 0.1886 -0.8886 23412TIP3 H226811 5.419 10.455 10.113 0.6174 -1.6856 -0.4983 23413TIP3 OH226812 5.993 6.740 0.719 -0.4703 -0.5434 0.3510 23413TIP3 H126813 6.007 6.738 0.813 -1.1277 0.2328 0.4817 23413TIP3 H226814 5.983 6.648 0.694 -1.4240 -0.6990 1.2247 23414TIP3 OH226815 2.097 3.296 10.011 -0.0208 -0.3362 -0.0757 23414TIP3 H126816 2.050 3.245 9.946 0.1513 -1.9608 1.0086 23414TIP3 H226817 2.031 3.318 10.077 -0.3170 1.7688 -0.9989 23415TIP3 OH226818 2.924 6.889 12.972 0.0475 -0.4023 -0.4019 23415TIP3 H126819 2.912 6.950 12.899 -1.0265 -1.1588 -0.8875 23415TIP3 H226820 2.837 6.882 13.011 0.2499 -1.3148 -0.1031 23416TIP3 OH226821 7.137 5.248 2.560 -0.2443 -0.3171 -0.2496 23416TIP3 H126822 7.064 5.238 2.498 -1.2900 -0.1091 0.9091 23416TIP3 H226823 7.097 5.237 2.646 0.7324 1.7332 0.5260 23417TIP3 OH226824 2.146 3.364 10.728 -0.1366 -0.2894 -0.4753 23417TIP3 H126825 2.226 3.338 10.681 -0.1344 -0.3683 -0.4280 23417TIP3 H226826 2.083 3.295 10.706 0.2824 -1.1054 0.7840 23418TIP3 OH226827 2.192 9.857 8.803 -0.0479 -0.5303 0.3559 23418TIP3 H126828 2.206 9.938 8.851 -0.1870 -0.8678 0.9774 23418TIP3 H226829 2.116 9.874 8.748 -1.0211 -0.6979 1.5819 23419TIP3 OH226830 2.938 0.846 1.708 -0.0927 0.1453 -0.4184 23419TIP3 H126831 2.889 0.766 1.689 0.9531 -0.2640 -1.5226 23419TIP3 H226832 2.908 0.909 1.643 -0.2340 0.3681 -0.1406 23420TIP3 OH226833 11.223 6.800 0.616 -0.1429 0.1985 -0.1601 23420TIP3 H126834 11.202 6.876 0.561 -0.7901 -0.9254 -1.5170 23420TIP3 H226835 11.316 6.784 0.601 -0.4936 -0.6246 -1.6686 23421TIP3 OH226836 11.398 1.591 11.301 -0.2105 0.0960 0.9219 23421TIP3 H126837 11.442 1.507 11.317 0.4171 0.2086 -0.1616 23421TIP3 H226838 11.382 1.626 11.389 1.0291 -0.3773 1.3630 23422TIP3 OH226839 0.671 2.848 11.336 -0.4470 0.2162 -0.0015 23422TIP3 H126840 0.714 2.808 11.412 -1.0826 -1.2678 -0.3964 23422TIP3 H226841 0.579 2.825 11.345 -0.3547 -1.0819 -1.8569 23423TIP3 OH226842 4.832 9.499 0.362 0.3099 0.2488 -0.4769 23423TIP3 H126843 4.924 9.496 0.337 0.2810 -1.0944 -0.4736 23423TIP3 H226844 4.810 9.410 0.387 -1.1038 0.4504 -0.8634 23424TIP3 OH226845 2.000 10.946 9.666 0.0548 0.3662 -0.0242 23424TIP3 H126846 2.079 10.996 9.645 -0.3549 0.6521 -0.9443 23424TIP3 H226847 2.028 10.855 9.668 0.2480 0.3870 -1.2227 23425TIP3 OH226848 7.807 6.840 10.154 0.7194 0.4312 0.1150 23425TIP3 H126849 7.834 6.763 10.104 1.0029 0.2672 0.5175 23425TIP3 H226850 7.885 6.865 10.203 0.5270 0.7706 0.2507 23426TIP3 OH226851 2.372 7.430 4.099 -0.1749 -0.2315 0.7851 23426TIP3 H126852 2.320 7.396 4.172 0.4355 0.3649 1.5095 23426TIP3 H226853 2.371 7.359 4.035 -1.3164 -0.4894 1.0616 23427TIP3 OH226854 11.210 7.798 9.363 0.5634 -0.2172 -0.3505 23427TIP3 H126855 11.166 7.851 9.429 -2.1798 -0.6787 -1.6906 23427TIP3 H226856 11.234 7.717 9.407 0.0211 0.0316 0.4056 23428TIP3 OH226857 8.024 3.671 0.632 -0.1968 0.0690 -0.5508 23428TIP3 H126858 8.018 3.689 0.726 2.3238 -0.1421 -0.3009 23428TIP3 H226859 8.116 3.654 0.616 -0.7945 -1.5560 -2.7991 23429TIP3 OH226860 4.100 4.934 2.520 0.1392 0.2385 -1.0860 23429TIP3 H126861 4.040 4.979 2.460 -1.6897 -1.0431 -0.3216 23429TIP3 H226862 4.121 4.852 2.476 -1.0861 -0.6383 -0.1032 23430TIP3 OH226863 9.535 4.596 12.690 -0.2156 0.0026 -1.1114 23430TIP3 H126864 9.618 4.582 12.644 -1.0649 -0.0076 -2.7007 23430TIP3 H226865 9.487 4.513 12.679 -0.1297 -0.3061 0.5389 23431TIP3 OH226866 1.825 9.756 11.266 0.0865 1.0163 0.0189 23431TIP3 H126867 1.918 9.778 11.256 0.4261 -0.7779 -1.1206 23431TIP3 H226868 1.784 9.790 11.187 0.0591 0.4002 -0.2351 23432TIP3 OH226869 6.353 8.166 1.196 -0.5903 0.0429 0.0583 23432TIP3 H126870 6.425 8.203 1.145 0.7670 -0.0893 1.7995 23432TIP3 H226871 6.368 8.198 1.285 -2.3840 -0.4414 0.5757 23433TIP3 OH226872 6.036 10.447 2.034 0.0385 0.2052 -0.1581 23433TIP3 H126873 6.104 10.425 2.098 1.8342 -0.0169 -2.0285 23433TIP3 H226874 5.996 10.527 2.068 -0.7738 -1.1935 2.4425 23434TIP3 OH226875 8.419 6.156 11.651 0.2720 -0.0954 -0.6076 23434TIP3 H126876 8.330 6.181 11.626 0.0182 -0.4813 -0.1314 23434TIP3 H226877 8.442 6.085 11.591 0.2729 0.0363 -0.7621 23435TIP3 OH226878 6.039 8.578 3.792 0.8945 0.3333 -0.5733 23435TIP3 H126879 6.102 8.509 3.771 -0.1153 -1.1010 0.9162 23435TIP3 H226880 6.090 8.643 3.839 1.2874 -0.9013 0.7931 23436TIP3 OH226881 5.774 1.762 8.592 -0.5194 -0.2535 -0.9250 23436TIP3 H126882 5.813 1.711 8.521 0.2089 0.2715 -0.9222 23436TIP3 H226883 5.796 1.853 8.571 0.4940 -0.1479 0.4182 23437TIP3 OH226884 1.725 4.016 10.258 -0.5116 -0.0894 -0.0506 23437TIP3 H126885 1.763 4.040 10.343 0.1423 0.8980 -0.5912 23437TIP3 H226886 1.636 3.988 10.278 -0.4136 0.2723 0.9453 23438TIP3 OH226887 8.753 4.031 10.258 -0.5397 0.3490 -0.2111 23438TIP3 H126888 8.760 3.939 10.234 -0.3315 0.8439 -2.2711 23438TIP3 H226889 8.834 4.049 10.306 -0.7870 -0.6223 0.6108 23439TIP3 OH226890 11.059 4.698 1.124 0.0627 0.0180 -0.0569 23439TIP3 H126891 10.993 4.647 1.171 0.2639 0.2097 0.4416 23439TIP3 H226892 11.080 4.770 1.183 -0.3488 0.7950 -0.8329 23440TIP3 OH226893 4.540 11.444 9.061 0.2677 0.5664 -0.1113 23440TIP3 H126894 4.567 11.367 9.111 2.1370 1.6062 0.6110 23440TIP3 H226895 4.475 11.487 9.115 0.2399 0.2213 0.1282 23441TIP3 OH226896 9.890 3.231 12.160 0.2473 0.0168 -0.3011 23441TIP3 H126897 9.919 3.143 12.184 -0.5788 0.1577 1.3686 23441TIP3 H226898 9.883 3.278 12.244 -0.7754 1.2050 -1.0126 23442TIP3 OH226899 10.858 10.375 9.419 -0.3662 -0.1141 0.2906 23442TIP3 H126900 10.951 10.393 9.407 -0.7185 0.8771 -1.2233 23442TIP3 H226901 10.827 10.444 9.478 -0.2936 0.0415 0.1480 23443TIP3 OH226902 6.082 11.605 11.245 -0.1820 0.2638 -0.1232 23443TIP3 H126903 6.066 11.644 11.331 0.6828 1.5873 -0.5292 23443TIP3 H226904 6.117 11.518 11.265 -3.8313 -1.2197 0.8029 23444TIP3 OH226905 6.675 5.058 4.870 -0.3131 0.4521 -0.1473 23444TIP3 H126906 6.751 5.028 4.920 1.4076 1.1587 -2.1529 23444TIP3 H226907 6.710 5.128 4.815 -2.5403 1.0548 -0.8875 23445TIP3 OH226908 10.594 4.824 12.385 -0.6281 0.2690 0.7458 23445TIP3 H126909 10.596 4.731 12.362 -0.6241 0.1919 1.0539 23445TIP3 H226910 10.582 4.869 12.301 0.8703 0.0732 0.4049 23446TIP3 OH226911 6.229 8.023 3.720 0.1833 -0.2119 -0.2143 23446TIP3 H126912 6.138 7.999 3.703 -1.4614 3.0803 2.5429 23446TIP3 H226913 6.262 8.054 3.635 -1.7299 -0.2186 -1.0157 23447TIP3 OH226914 0.242 10.954 0.286 -0.5441 0.2546 -0.2767 23447TIP3 H126915 0.217 11.046 0.279 -2.0721 0.0843 1.8141 23447TIP3 H226916 0.337 10.954 0.280 -0.5519 1.9113 -0.8372 23448TIP3 OH226917 6.459 7.581 10.475 -0.2144 0.0595 -0.3662 23448TIP3 H126918 6.504 7.654 10.518 -1.1290 -0.1529 1.0183 23448TIP3 H226919 6.474 7.506 10.533 -1.1515 -0.3231 -0.5989 23449TIP3 OH226920 8.093 3.603 10.168 0.3237 -0.1004 0.2483 23449TIP3 H126921 8.115 3.656 10.245 1.0763 0.5096 -0.3686 23449TIP3 H226922 8.097 3.513 10.199 2.9876 -0.0100 0.4174 23450TIP3 OH226923 1.525 1.220 12.498 0.6046 -0.0341 0.4467 23450TIP3 H126924 1.430 1.225 12.505 0.6294 -0.9336 1.6535 23450TIP3 H226925 1.542 1.217 12.404 -0.5692 -0.1534 0.2307 23451TIP3 OH226926 5.273 9.663 10.925 -0.4607 -0.2379 0.1448 23451TIP3 H126927 5.312 9.750 10.913 -0.7777 -0.1963 -0.6132 23451TIP3 H226928 5.337 9.603 10.887 -0.1261 -0.3630 0.8953 23452TIP3 OH226929 6.222 0.895 1.741 0.4463 0.1871 0.0760 23452TIP3 H126930 6.148 0.924 1.795 0.3447 -0.8177 0.5042 23452TIP3 H226931 6.297 0.895 1.801 0.1010 -2.1209 0.6316 23453TIP3 OH226932 2.649 11.632 3.430 -0.0122 -0.1440 -0.4173 23453TIP3 H126933 2.666 11.723 3.405 -0.1311 -0.1408 -0.4843 23453TIP3 H226934 2.728 11.606 3.478 -0.3999 0.3044 0.4832 23454TIP3 OH226935 4.996 8.107 10.697 -0.6949 -0.0337 -0.1901 23454TIP3 H126936 4.920 8.079 10.749 -1.4294 0.4132 -1.0125 23454TIP3 H226937 4.979 8.198 10.675 0.3999 0.2811 0.1549 23455TIP3 OH226938 9.659 11.322 8.606 0.3075 0.1947 0.4605 23455TIP3 H126939 9.589 11.384 8.621 1.4637 2.1564 -1.6573 23455TIP3 H226940 9.617 11.247 8.563 -0.6418 0.8380 0.2590 23456TIP3 OH226941 2.070 1.419 9.527 -0.0711 -0.3075 -0.2096 23456TIP3 H126942 2.037 1.335 9.494 -1.1288 0.4430 -1.1472 23456TIP3 H226943 2.078 1.473 9.449 -0.7619 0.9039 0.5256 23457TIP3 OH226944 1.957 8.832 12.655 0.1685 -0.8853 -0.2408 23457TIP3 H126945 2.016 8.787 12.594 -1.0744 -1.8106 -0.7844 23457TIP3 H226946 1.958 8.779 12.734 0.8600 -0.3224 0.1460 23458TIP3 OH226947 11.529 9.847 3.899 0.1243 -0.7162 0.4671 23458TIP3 H126948 11.572 9.792 3.833 -3.3618 -2.4111 -0.6260 23458TIP3 H226949 11.515 9.931 3.855 0.3912 -0.8635 0.0939 23459TIP3 OH226950 1.898 1.157 1.169 -0.2323 0.6786 -0.2383 23459TIP3 H126951 1.879 1.113 1.251 2.3217 1.5314 0.9275 23459TIP3 H226952 1.874 1.093 1.101 0.6086 -1.3785 1.2799 23460TIP3 OH226953 0.759 3.970 0.523 -0.0788 -0.3458 -0.4329 23460TIP3 H126954 0.779 3.877 0.531 -2.4268 -0.7181 3.1119 23460TIP3 H226955 0.844 4.011 0.505 1.8229 -2.7728 2.1893 23461TIP3 OH226956 8.738 2.857 0.975 -0.2382 0.9403 -0.3914 23461TIP3 H126957 8.663 2.855 1.034 -0.2593 1.2861 -0.4072 23461TIP3 H226958 8.781 2.772 0.989 0.5353 1.5479 1.1203 23462TIP3 OH226959 7.771 3.826 2.687 0.0731 -0.0066 0.1354 23462TIP3 H126960 7.776 3.894 2.620 -1.5334 0.6636 0.6656 23462TIP3 H226961 7.717 3.863 2.757 1.3021 -0.8595 1.6296 23463TIP3 OH226962 2.184 3.530 12.649 -0.1617 -0.1772 0.3635 23463TIP3 H126963 2.213 3.441 12.670 1.2796 0.6081 1.9364 23463TIP3 H226964 2.262 3.584 12.659 -0.7232 1.1633 -1.6592 23464TIP3 OH226965 1.640 8.170 12.364 -0.2743 0.0924 -0.2671 23464TIP3 H126966 1.585 8.094 12.382 -1.2811 0.9093 0.1814 23464TIP3 H226967 1.705 8.138 12.301 -0.9330 -1.0252 -0.4019 23465TIP3 OH226968 10.481 0.020 12.530 0.3103 0.1653 0.9964 23465TIP3 H126969 10.409 0.042 12.590 -0.3333 1.0775 -0.0657 23465TIP3 H226970 10.447 -0.054 12.479 0.6534 -0.2766 1.4116 23466TIP3 OH226971 7.226 6.875 2.084 -0.8834 0.4348 -0.4305 23466TIP3 H126972 7.150 6.889 2.141 -0.7326 1.2204 -0.4030 23466TIP3 H226973 7.192 6.891 1.996 -0.8495 0.3796 -0.4530 23467TIP3 OH226974 6.774 11.355 1.436 -0.5852 -0.3455 0.0867 23467TIP3 H126975 6.847 11.412 1.412 0.2055 -0.9184 1.0334 23467TIP3 H226976 6.776 11.285 1.370 -0.6173 -0.0791 -0.1987 23468TIP3 OH226977 0.750 10.115 10.690 -0.0979 -0.1433 0.3327 23468TIP3 H126978 0.723 10.027 10.716 -2.6364 0.6921 0.8053 23468TIP3 H226979 0.701 10.133 10.609 1.3297 0.4078 -0.4526 23469TIP3 OH226980 5.775 11.148 0.527 0.4558 -0.1735 0.3654 23469TIP3 H126981 5.712 11.206 0.484 -0.9104 -0.6947 1.6018 23469TIP3 H226982 5.826 11.206 0.584 1.6476 0.3645 -1.1656 23470TIP3 OH226983 4.694 10.224 1.255 -0.5065 -1.2028 0.1904 23470TIP3 H126984 4.638 10.207 1.330 -2.1330 -3.0208 -1.3324 23470TIP3 H226985 4.688 10.144 1.202 1.1618 -0.2728 -1.5131 23471TIP3 OH226986 4.989 3.673 1.950 0.0794 -0.3134 -0.0959 23471TIP3 H126987 4.911 3.689 2.004 1.0490 -1.2141 1.6618 23471TIP3 H226988 4.962 3.606 1.888 -0.4821 -0.8556 0.7122 23472TIP3 OH226989 7.071 6.992 0.194 -0.2088 0.9222 0.0256 23472TIP3 H126990 7.165 6.973 0.204 -0.0895 0.9970 -0.8352 23472TIP3 H226991 7.047 6.947 0.113 -1.0481 0.4499 0.5284 23473TIP3 OH226992 8.645 10.739 11.791 -0.0634 0.5568 0.4625 23473TIP3 H126993 8.627 10.753 11.698 0.8285 -0.7262 0.0673 23473TIP3 H226994 8.585 10.798 11.836 -0.0330 1.7206 -0.9362 23474TIP3 OH226995 7.388 11.067 8.885 0.2128 -0.3121 -0.0410 23474TIP3 H126996 7.423 11.023 8.962 -0.9173 -0.6254 0.3177 23474TIP3 H226997 7.293 11.066 8.898 -0.0203 -0.6149 -1.5681 23475TIP3 OH226998 7.135 1.414 3.215 -0.0283 -0.2105 -0.8576 23475TIP3 H126999 7.117 1.411 3.121 -0.1474 -0.6261 -0.8259 23475TIP3 H227000 7.169 1.326 3.235 0.0528 -0.1040 -0.5246 23476TIP3 OH227001 4.646 8.711 9.826 -0.0968 0.3723 0.6731 23476TIP3 H127002 4.561 8.753 9.842 -0.5714 -0.7379 1.1799 23476TIP3 H227003 4.708 8.764 9.875 -0.2582 2.0365 -0.8393 23477TIP3 OH227004 8.726 7.709 2.245 -0.3878 0.1639 -0.4603 23477TIP3 H127005 8.758 7.793 2.213 0.1119 0.9754 1.9298 23477TIP3 H227006 8.802 7.651 2.242 -1.0834 -0.7461 -3.5234 23478TIP3 OH227007 7.813 2.493 10.312 -0.4185 -0.0616 -0.3461 23478TIP3 H127008 7.838 2.562 10.251 0.5520 0.1269 0.2545 23478TIP3 H227009 7.748 2.442 10.264 -1.8420 1.7800 -0.4619 23479TIP3 OH227010 7.745 3.772 2.047 0.0583 -0.8340 0.1558 23479TIP3 H127011 7.741 3.699 1.986 -0.9694 -0.7244 0.0653 23479TIP3 H227012 7.755 3.849 1.991 -3.2295 -0.4788 -0.1436 23480TIP3 OH227013 0.865 0.335 8.248 -0.2873 -0.0014 0.1074 23480TIP3 H127014 0.924 0.320 8.321 -0.5083 0.2778 0.3462 23480TIP3 H227015 0.908 0.403 8.196 -0.6932 0.6722 0.6280 23481TIP3 OH227016 5.979 1.562 10.551 -0.0668 0.2399 -0.4537 23481TIP3 H127017 6.057 1.592 10.505 0.3647 0.5866 0.4840 23481TIP3 H227018 6.001 1.571 10.644 -0.0872 -2.4684 -0.0959 23482TIP3 OH227019 0.827 2.187 12.180 -0.2250 -0.3215 0.0907 23482TIP3 H127020 0.871 2.107 12.209 -0.5571 -1.4193 -2.2265 23482TIP3 H227021 0.774 2.160 12.105 0.5580 2.2549 -1.5405 23483TIP3 OH227022 1.609 2.311 0.233 0.2037 -0.0193 -0.0420 23483TIP3 H127023 1.634 2.397 0.202 0.2292 1.2187 3.0675 23483TIP3 H227024 1.522 2.296 0.195 -0.0220 1.6232 -0.2460 23484TIP3 OH227025 11.564 6.413 4.277 0.1462 0.5579 -0.1286 23484TIP3 H127026 11.485 6.458 4.308 -0.0569 -0.8677 1.6129 23484TIP3 H227027 11.636 6.471 4.302 -0.1716 0.4404 1.1363 23485TIP3 OH227028 9.030 4.682 9.688 0.3037 -0.2585 0.6231 23485TIP3 H127029 9.073 4.617 9.632 2.0471 -0.5515 2.2081 23485TIP3 H227030 8.995 4.746 9.626 -2.1046 -2.9459 -1.0711 23486TIP3 OH227031 0.193 7.993 2.887 -0.1647 -0.5768 0.3548 23486TIP3 H127032 0.170 8.026 2.974 -1.0328 -1.7807 0.6078 23486TIP3 H227033 0.281 8.027 2.872 -1.1950 2.3364 0.3073 23487TIP3 OH227034 3.228 2.230 10.388 0.7108 -0.2620 -0.5713 23487TIP3 H127035 3.184 2.314 10.376 1.6750 0.0883 -1.8818 23487TIP3 H227036 3.313 2.253 10.427 0.8029 -0.6674 -0.5306 23488TIP3 OH227037 1.726 4.766 10.692 0.8873 -0.1383 0.0204 23488TIP3 H127038 1.768 4.762 10.606 1.3288 -1.1669 0.2654 23488TIP3 H227039 1.794 4.738 10.753 0.2343 -0.5492 0.5782 23489TIP3 OH227040 4.924 3.275 1.027 -0.2839 -0.2739 -0.0546 23489TIP3 H127041 5.003 3.328 1.039 2.0235 -3.3413 -0.5301 23489TIP3 H227042 4.876 3.285 1.109 2.0679 -0.4879 1.4440 23490TIP3 OH227043 6.878 6.855 3.944 -0.1478 -0.2535 -0.0616 23490TIP3 H127044 6.889 6.909 4.022 -0.8273 -0.4270 0.1566 23490TIP3 H227045 6.785 6.860 3.924 0.0344 -0.1095 -0.9347 23491TIP3 OH227046 -0.024 3.438 11.277 0.1155 0.1726 0.0698 23491TIP3 H127047 -0.015 3.365 11.338 -1.1594 -0.1171 -0.0760 23491TIP3 H227048 0.063 3.445 11.236 0.4826 -0.7330 0.6668 23492TIP3 OH227049 0.192 8.191 9.235 0.3033 0.1628 0.5984 23492TIP3 H127050 0.099 8.172 9.238 0.0696 0.8280 -1.1988 23492TIP3 H227051 0.218 8.173 9.144 1.6522 1.1502 0.7485 23493TIP3 OH227052 4.085 4.163 12.557 -0.0276 -0.1993 0.9463 23493TIP3 H127053 4.010 4.130 12.508 1.0445 -1.1567 -0.1041 23493TIP3 H227054 4.055 4.246 12.593 -1.4464 -0.3570 0.2037 23494TIP3 OH227055 9.656 8.035 9.539 0.0619 -0.1168 -0.8316 23494TIP3 H127056 9.599 7.968 9.576 -0.0127 -0.2604 -1.2061 23494TIP3 H227057 9.639 8.032 9.445 1.0532 -0.5124 -1.0084 23495TIP3 OH227058 0.879 3.704 9.636 -0.4893 -0.2332 -0.2639 23495TIP3 H127059 0.883 3.663 9.549 -0.5599 0.8958 -0.8162 23495TIP3 H227060 0.886 3.798 9.619 0.8004 -0.0517 1.0545 23496TIP3 OH227061 5.329 5.033 4.820 -0.5172 0.0150 0.4295 23496TIP3 H127062 5.413 5.026 4.775 -1.6183 -0.6092 -1.6866 23496TIP3 H227063 5.350 5.073 4.904 1.6040 1.9906 -0.9134 23497TIP3 OH227064 0.716 2.249 11.405 -0.5092 0.2482 -0.0308 23497TIP3 H127065 0.666 2.325 11.435 -0.3975 0.2782 0.0780 23497TIP3 H227066 0.685 2.234 11.316 0.6157 1.4046 -0.6453 23498TIP3 OH227067 10.038 0.884 11.499 0.0370 -0.1489 -0.0608 23498TIP3 H127068 10.014 0.906 11.409 -0.6703 -2.0481 -0.3756 23498TIP3 H227069 10.022 0.965 11.548 -2.3874 0.1112 -1.1251 23499TIP3 OH227070 7.672 4.647 8.385 0.5515 -0.3457 -0.0594 23499TIP3 H127071 7.606 4.672 8.319 1.6461 -1.3674 -1.6152 23499TIP3 H227072 7.622 4.602 8.452 -0.4683 -0.2782 -0.7446 23500TIP3 OH227073 2.153 11.149 10.422 -0.8221 -0.0903 0.7256 23500TIP3 H127074 2.226 11.160 10.361 -0.2158 0.4880 1.5261 23500TIP3 H227075 2.100 11.079 10.384 2.1056 -3.2413 1.9043 23501TIP3 OH227076 10.038 7.663 10.780 -0.3647 -0.4995 0.2276 23501TIP3 H127077 10.110 7.680 10.719 -0.1403 0.2495 0.6797 23501TIP3 H227078 10.053 7.573 10.811 0.5836 -0.2394 0.5744 23502TIP3 OH227079 8.226 0.127 12.922 -0.0012 0.1871 -0.1732 23502TIP3 H127080 8.188 0.203 12.965 1.1954 0.9115 -0.3458 23502TIP3 H227081 8.151 0.078 12.888 -0.8591 0.5317 1.1592 23503TIP3 OH227082 3.564 11.689 11.899 0.0226 -0.4821 0.1031 23503TIP3 H127083 3.555 11.723 11.988 -0.1707 0.8220 -0.3960 23503TIP3 H227084 3.644 11.636 11.902 -0.6250 -1.4445 1.3347 23504TIP3 OH227085 11.440 11.716 12.725 0.4421 0.5517 0.2502 23504TIP3 H127086 11.385 11.794 12.721 -1.5378 -0.6083 2.0400 23504TIP3 H227087 11.389 11.654 12.779 1.4711 -2.3103 -1.8032 23505TIP3 OH227088 4.070 11.420 4.454 -0.2444 -0.2155 -0.2726 23505TIP3 H127089 4.120 11.414 4.373 0.9291 -0.7544 0.4640 23505TIP3 H227090 4.023 11.504 4.447 0.5854 0.2000 -1.0886 23506TIP3 OH227091 11.900 11.478 12.446 -0.4897 -0.2470 -0.1002 23506TIP3 H127092 11.922 11.397 12.400 0.1214 -0.0944 -0.0755 23506TIP3 H227093 11.810 11.497 12.419 -0.3006 -0.4058 -0.8686 23507TIP3 OH227094 4.369 5.860 3.974 -0.4403 0.1671 -0.2902 23507TIP3 H127095 4.309 5.830 3.905 1.0194 1.2425 -2.0993 23507TIP3 H227096 4.456 5.845 3.938 0.3699 0.7463 1.3530 23508TIP3 OH227097 6.023 6.773 0.399 0.3143 -0.3189 0.1137 23508TIP3 H127098 6.098 6.816 0.439 0.9025 -2.2259 1.1789 23508TIP3 H227099 5.985 6.840 0.341 1.0116 1.6533 1.8269 23509TIP3 OH227100 7.505 2.866 4.172 0.3440 -0.0270 -0.1851 23509TIP3 H127101 7.478 2.957 4.186 -0.5709 -0.3175 -0.0174 23509TIP3 H227102 7.599 2.872 4.153 0.4702 0.8822 0.6363 23510TIP3 OH227103 1.244 9.376 0.733 0.7656 0.0887 0.1199 23510TIP3 H127104 1.245 9.444 0.666 -0.5647 1.3890 1.3658 23510TIP3 H227105 1.234 9.294 0.684 -2.5939 1.1630 -1.2243 23511TIP3 OH227106 9.758 11.705 2.413 -0.2751 0.1848 0.2189 23511TIP3 H127107 9.842 11.659 2.424 0.2560 1.3016 1.1242 23511TIP3 H227108 9.706 11.678 2.489 0.4877 1.9282 1.4273 23512TIP3 OH227109 4.331 7.015 0.003 -0.9201 0.5925 0.4748 23512TIP3 H127110 4.387 6.940 -0.018 1.4623 2.0387 1.2559 23512TIP3 H227111 4.300 6.997 0.091 -1.0761 0.1428 0.3351 23513TIP3 OH227112 6.081 9.991 10.503 0.6360 -0.5327 -0.1515 23513TIP3 H127113 6.055 9.967 10.592 0.2025 0.7057 0.0855 23513TIP3 H227114 6.050 10.081 10.493 -3.3174 -1.8787 -3.0413 23514TIP3 OH227115 11.729 6.748 10.844 0.3118 0.0505 -0.3581 23514TIP3 H127116 11.775 6.813 10.790 1.0133 -0.4974 -0.4275 23514TIP3 H227117 11.766 6.759 10.932 2.6211 -2.2230 -0.9430 23515TIP3 OH227118 5.825 3.936 2.904 -0.1861 -0.1235 -0.1391 23515TIP3 H127119 5.815 3.850 2.945 -0.1727 0.3946 0.9984 23515TIP3 H227120 5.739 3.955 2.867 -0.5271 -0.1139 0.6491 23516TIP3 OH227121 6.295 6.219 11.539 -0.1399 -0.1243 0.4771 23516TIP3 H127122 6.212 6.235 11.584 1.8142 2.0433 3.7746 23516TIP3 H227123 6.350 6.178 11.605 2.0356 0.3225 -0.9632 23517TIP3 OH227124 5.635 11.132 1.737 -0.2449 0.3754 0.3163 23517TIP3 H127125 5.643 11.179 1.654 0.9272 0.2644 0.3480 23517TIP3 H227126 5.555 11.080 1.728 -0.1667 0.4122 -0.7167 23518TIP3 OH227127 1.624 8.669 10.261 0.2216 0.3770 0.1909 23518TIP3 H127128 1.640 8.758 10.293 0.3893 0.4608 -0.1268 23518TIP3 H227129 1.705 8.621 10.280 0.0191 0.2081 0.6454 23519TIP3 OH227130 7.995 7.170 2.570 -0.3754 0.6636 -0.2926 23519TIP3 H127131 8.079 7.125 2.576 0.6128 1.7598 -3.5456 23519TIP3 H227132 7.937 7.121 2.629 2.2018 -0.8160 1.2171 23520TIP3 OH227133 0.091 3.754 12.153 -0.7280 0.2426 0.2793 23520TIP3 H127134 0.067 3.661 12.153 -0.6909 0.2177 1.3090 23520TIP3 H227135 0.182 3.756 12.126 -0.5981 -0.0676 0.6849 23521TIP3 OH227136 0.862 9.487 3.578 0.2501 0.0802 -0.3097 23521TIP3 H127137 0.915 9.420 3.621 -0.5379 0.7608 1.8587 23521TIP3 H227138 0.801 9.437 3.523 1.8819 -0.7780 -1.4418 23522TIP3 OH227139 5.322 5.788 10.336 -0.2050 -0.0537 0.8760 23522TIP3 H127140 5.337 5.839 10.415 1.2900 -1.0179 1.2609 23522TIP3 H227141 5.334 5.697 10.364 2.9819 -0.3368 -0.8975 23523TIP3 OH227142 9.048 9.719 3.479 -0.4227 0.2940 0.4746 23523TIP3 H127143 9.034 9.639 3.530 0.3770 0.3321 0.7602 23523TIP3 H227144 8.989 9.710 3.405 -0.6748 -0.3515 0.7446 23524TIP3 OH227145 8.499 11.134 2.618 0.3360 0.4292 0.4282 23524TIP3 H127146 8.551 11.054 2.628 -1.2879 -0.4115 3.2956 23524TIP3 H227147 8.455 11.124 2.534 1.6431 -0.7539 -0.1458 23525TIP3 OH227148 5.545 11.815 0.635 -0.2088 0.0478 0.4710 23525TIP3 H127149 5.452 11.810 0.613 0.0202 0.8358 -0.7376 23525TIP3 H227150 5.590 11.775 0.561 0.4292 -0.3257 1.0457 23526TIP3 OH227151 1.139 4.918 3.435 -0.1616 -0.4138 -0.5040 23526TIP3 H127152 1.143 4.937 3.529 0.4814 -0.2498 -0.5569 23526TIP3 H227153 1.047 4.931 3.412 0.0162 1.5620 -0.3030 23527TIP3 OH227154 7.533 7.821 9.534 0.5960 0.4561 0.2531 23527TIP3 H127155 7.489 7.754 9.483 0.8924 -0.3818 1.0752 23527TIP3 H227156 7.549 7.893 9.472 -1.4379 0.5700 -0.1829 23528TIP3 OH227157 5.290 6.316 2.801 -0.8636 0.4154 0.3350 23528TIP3 H127158 5.230 6.355 2.865 -2.6422 -0.7323 -0.5458 23528TIP3 H227159 5.368 6.295 2.852 -2.1974 -0.4006 2.1787 23529TIP3 OH227160 1.315 11.703 9.530 -0.4585 0.6292 -0.1418 23529TIP3 H127161 1.311 11.737 9.619 -3.4067 -2.0900 0.9332 23529TIP3 H227162 1.392 11.645 9.531 -2.7639 -2.7552 2.1876 23530TIP3 OH227163 4.575 3.808 1.203 0.2965 0.2047 0.6369 23530TIP3 H127164 4.569 3.865 1.126 4.2603 1.6295 1.1297 23530TIP3 H227165 4.542 3.723 1.173 0.5234 1.0327 -2.2516 23531TIP3 OH227166 0.151 10.374 8.398 0.7756 -0.1973 0.7222 23531TIP3 H127167 0.153 10.421 8.481 -0.1391 0.3303 0.4646 23531TIP3 H227168 0.082 10.417 8.348 0.3253 -1.4413 0.2394 23532TIP3 OH227169 3.195 1.137 1.795 -0.2056 0.5028 0.6783 23532TIP3 H127170 3.142 1.212 1.823 -0.6303 1.3155 -1.9461 23532TIP3 H227171 3.282 1.173 1.780 -0.5235 0.6635 -1.0458 23533TIP3 OH227172 9.987 6.992 10.428 -0.5291 0.3811 0.2998 23533TIP3 H127173 9.914 6.936 10.402 -1.0140 0.4143 1.5122 23533TIP3 H227174 9.948 7.056 10.488 0.4036 0.7155 0.5716 23534TIP3 OH227175 0.359 9.721 9.869 0.1221 0.9233 0.3471 23534TIP3 H127176 0.397 9.808 9.879 1.3532 0.3465 0.8073 23534TIP3 H227177 0.372 9.699 9.777 -1.0379 1.5943 0.0061 23535TIP3 OH227178 2.545 6.563 10.306 -0.3185 -0.5825 -0.6250 23535TIP3 H127179 2.605 6.618 10.356 0.3434 -0.7392 -1.2271 23535TIP3 H227180 2.458 6.601 10.323 0.1453 0.8473 -1.2479 23536TIP3 OH227181 9.564 5.515 2.129 -0.3862 -0.1993 0.0026 23536TIP3 H127182 9.523 5.469 2.203 0.0263 -0.8437 -0.1564 23536TIP3 H227183 9.518 5.481 2.052 -1.8736 1.5910 0.0199 23537TIP3 OH227184 11.604 10.113 0.412 -0.0678 0.6292 -0.3162 23537TIP3 H127185 11.516 10.127 0.378 -0.0450 -0.5942 -0.9154 23537TIP3 H227186 11.595 10.043 0.477 0.4851 0.3609 -0.5206 23538TIP3 OH227187 0.893 8.456 11.183 0.5745 -0.0471 -0.0909 23538TIP3 H127188 0.829 8.524 11.206 1.5997 0.9243 -0.0461 23538TIP3 H227189 0.920 8.419 11.267 -0.1801 -0.7284 -0.1292 23539TIP3 OH227190 6.695 0.852 10.816 -0.5626 0.2962 -0.1187 23539TIP3 H127191 6.709 0.894 10.731 0.2966 -1.5314 -0.9598 23539TIP3 H227192 6.721 0.761 10.801 0.3411 0.0906 2.3232 23540TIP3 OH227193 0.039 6.445 2.155 0.4156 0.1164 0.0247 23540TIP3 H127194 0.043 6.388 2.231 1.5464 0.6114 0.3630 23540TIP3 H227195 0.124 6.435 2.112 -0.9491 -1.8559 -2.4872 23541TIP3 OH227196 5.730 7.402 1.360 0.1858 0.5754 0.1016 23541TIP3 H127197 5.716 7.345 1.436 3.1393 -1.7309 -0.8570 23541TIP3 H227198 5.691 7.354 1.287 -0.2521 1.4598 -0.2608 23542TIP3 OH227199 2.458 7.919 1.085 -0.4226 0.1850 -0.1432 23542TIP3 H127200 2.451 7.831 1.122 -0.0401 0.3205 0.2530 23542TIP3 H227201 2.367 7.946 1.072 -0.5499 -0.8823 -1.7605 23543TIP3 OH227202 9.854 0.469 10.144 0.4733 0.0411 0.2508 23543TIP3 H127203 9.820 0.399 10.201 3.0459 -0.9033 0.7405 23543TIP3 H227204 9.940 0.489 10.180 1.4873 0.6217 -2.3059 23544TIP3 OH227205 8.988 3.282 1.161 0.3191 0.0507 -0.3022 23544TIP3 H127206 8.967 3.197 1.199 -1.8639 0.9153 0.5575 23544TIP3 H227207 9.079 3.298 1.186 -0.3095 -0.4887 2.5761 23545TIP3 OH227208 1.670 7.189 2.353 -0.7770 0.8358 0.7842 23545TIP3 H127209 1.609 7.140 2.408 0.4637 -2.0463 -0.1785 23545TIP3 H227210 1.626 7.193 2.268 -0.2792 0.0559 0.4799 23546TIP3 OH227211 1.199 3.811 11.652 -0.8671 -0.2535 -0.2762 23546TIP3 H127212 1.172 3.719 11.658 0.2230 -0.6176 -0.7734 23546TIP3 H227213 1.181 3.846 11.739 0.4409 -1.4406 0.5258 23547TIP3 OH227214 3.297 10.335 12.046 0.2463 -0.2809 0.6367 23547TIP3 H127215 3.357 10.262 12.033 1.7662 0.6180 2.1381 23547TIP3 H227216 3.354 10.410 12.062 -1.2807 1.0513 0.0698 23548TIP3 OH227217 10.736 11.878 12.681 -0.3282 -0.2383 0.6628 23548TIP3 H127218 10.662 11.837 12.635 0.7290 -2.3645 0.7195 23548TIP3 H227219 10.773 11.938 12.617 -1.0866 -0.4031 0.0419 23549TIP3 OH227220 1.887 7.778 12.935 -0.0940 0.5901 0.3105 23549TIP3 H127221 1.920 7.712 12.874 1.4535 2.3232 -0.8682 23549TIP3 H227222 1.827 7.830 12.882 0.2201 1.2930 0.6324 23550TIP3 OH227223 10.831 2.762 1.572 -0.5554 0.3773 -0.1213 23550TIP3 H127224 10.778 2.837 1.599 -0.3030 0.4773 0.1093 23550TIP3 H227225 10.797 2.689 1.624 1.2140 0.9636 2.0077 23551TIP3 OH227226 3.233 6.289 9.534 0.3941 0.0690 -0.0659 23551TIP3 H127227 3.184 6.360 9.576 1.5108 -0.9168 3.1923 23551TIP3 H227228 3.183 6.210 9.554 0.8550 -0.4180 -0.8053 23552TIP3 OH227229 0.544 6.253 9.152 0.0178 -0.0334 0.2429 23552TIP3 H127230 0.527 6.253 9.058 -1.8044 -2.7198 0.4506 23552TIP3 H227231 0.488 6.184 9.187 0.2937 1.1502 3.4072 23553TIP3 OH227232 3.335 7.574 12.119 -0.3115 0.6494 0.3482 23553TIP3 H127233 3.412 7.628 12.104 -0.6102 0.7533 -0.9123 23553TIP3 H227234 3.364 7.484 12.100 -0.4999 0.6915 -0.1504 23554TIP3 OH227235 9.576 2.789 12.205 0.1465 0.4522 -0.4379 23554TIP3 H127236 9.622 2.738 12.139 1.5200 0.6210 0.3547 23554TIP3 H227237 9.562 2.727 12.277 -0.7502 0.4443 -0.6116 23555TIP3 OH227238 9.139 0.254 3.968 -0.7398 0.3343 -0.0068 23555TIP3 H127239 9.120 0.342 4.002 -1.2211 -0.1984 1.1349 23555TIP3 H227240 9.070 0.198 4.005 -0.7352 -0.4409 -1.1297 23556TIP3 OH227241 7.814 5.108 8.914 -0.0101 0.4368 -0.6891 23556TIP3 H127242 7.904 5.133 8.896 0.8513 -3.4574 -2.9692 23556TIP3 H227243 7.771 5.107 8.829 -1.2801 -0.7293 -0.0931 23557TIP3 OH227244 4.164 8.094 12.095 -0.5562 -0.6950 -0.7760 23557TIP3 H127245 4.145 8.187 12.081 -3.8767 -1.0138 0.6656 23557TIP3 H227246 4.227 8.093 12.168 -1.6877 0.4707 0.2688 23558TIP3 OH227247 11.043 0.224 11.405 0.5616 -0.1701 -0.1075 23558TIP3 H127248 11.035 0.318 11.390 0.9923 0.0263 0.8496 23558TIP3 H227249 11.135 0.211 11.427 0.1071 -0.5158 1.7393 23559TIP3 OH227250 9.420 1.806 11.840 -0.1553 -0.1628 0.1331 23559TIP3 H127251 9.449 1.851 11.761 -2.2326 3.7357 1.3186 23559TIP3 H227252 9.480 1.838 11.908 -0.7205 -0.4360 0.7637 23560TIP3 OH227253 4.048 8.798 0.495 0.4155 0.2416 0.4972 23560TIP3 H127254 4.065 8.794 0.401 2.1518 -0.1783 0.7952 23560TIP3 H227255 3.997 8.879 0.507 -0.0686 0.1486 -0.8161 23561TIP3 OH227256 6.504 10.957 12.252 0.0986 0.5737 0.1204 23561TIP3 H127257 6.420 10.919 12.280 -0.8445 1.8333 -0.8426 23561TIP3 H227258 6.561 10.947 12.328 -1.4680 1.2252 1.4754 23562TIP3 OH227259 10.228 8.557 0.526 -0.3098 -0.0608 0.2416 23562TIP3 H127260 10.288 8.591 0.591 -0.3071 0.8419 -0.2218 23562TIP3 H227261 10.269 8.577 0.442 -3.1579 4.7362 -0.3982 23563TIP3 OH227262 6.881 11.892 3.054 -0.1686 -0.1783 0.0262 23563TIP3 H127263 6.792 11.901 3.020 -0.8404 -2.2506 1.0488 23563TIP3 H227264 6.928 11.844 2.985 -0.4719 -1.0276 0.4022 23564TIP3 OH227265 11.504 9.070 12.113 0.7061 0.2524 -0.0072 23564TIP3 H127266 11.520 9.143 12.054 0.1339 0.7614 0.4507 23564TIP3 H227267 11.448 9.010 12.064 0.5589 0.4840 -0.1241 23565TIP3 OH227268 2.998 6.460 3.065 0.2679 0.1946 -0.3046 23565TIP3 H127269 3.046 6.379 3.052 0.3289 0.2025 -0.1296 23565TIP3 H227270 2.957 6.451 3.152 -1.2710 -0.4424 -1.0569 23566TIP3 OH227271 0.404 8.464 8.557 0.1254 -0.2269 -0.1347 23566TIP3 H127272 0.326 8.411 8.540 -0.3976 0.7706 -0.9262 23566TIP3 H227273 0.473 8.400 8.573 -1.0698 -1.1492 1.7921 23567TIP3 OH227274 5.644 1.566 11.939 0.0002 -0.0394 0.0560 23567TIP3 H127275 5.641 1.639 12.001 1.8203 -0.1800 0.3642 23567TIP3 H227276 5.662 1.608 11.854 -0.3621 -0.0197 -0.0117 23568TIP3 OH227277 1.793 9.923 12.186 0.7558 0.2925 0.4241 23568TIP3 H127278 1.797 9.842 12.135 0.3051 -0.0127 0.8627 23568TIP3 H227279 1.700 9.937 12.203 0.7548 1.3419 -0.3239 23569TIP3 OH227280 8.325 2.757 3.167 -0.2641 -0.4212 0.5513 23569TIP3 H127281 8.295 2.682 3.218 -1.2632 0.8575 1.9103 23569TIP3 H227282 8.251 2.817 3.165 0.4588 0.4986 -0.6305 23570TIP3 OH227283 10.484 0.737 9.138 -0.0821 0.0997 -0.7463 23570TIP3 H127284 10.511 0.774 9.054 1.9328 -2.9754 -1.6204 23570TIP3 H227285 10.402 0.692 9.120 -0.8758 1.3695 -0.4363 23571TIP3 OH227286 7.488 2.783 1.702 -0.2794 -0.6302 0.2574 23571TIP3 H127287 7.554 2.813 1.639 0.6144 -2.4181 0.2895 23571TIP3 H227288 7.419 2.744 1.649 -1.5114 1.4613 0.2085 23572TIP3 OH227289 5.464 0.129 3.648 0.2952 0.0428 -0.2539 23572TIP3 H127290 5.542 0.096 3.603 0.6024 0.1038 0.2235 23572TIP3 H227291 5.494 0.147 3.738 -0.1740 0.4279 -0.1706 23573TIP3 OH227292 6.372 3.447 0.662 -0.6803 -0.0376 0.4059 23573TIP3 H127293 6.369 3.540 0.640 1.2606 -0.4615 -2.1623 23573TIP3 H227294 6.446 3.413 0.611 -1.6653 -3.0920 0.8245 23574TIP3 OH227295 0.155 1.848 1.655 -0.0238 0.1388 -0.2907 23574TIP3 H127296 0.195 1.791 1.722 -1.5387 2.3001 2.6948 23574TIP3 H227297 0.229 1.900 1.622 0.4379 1.0223 1.9165 23575TIP3 OH227298 6.476 4.546 4.586 -0.0901 -0.1984 -0.1142 23575TIP3 H127299 6.468 4.588 4.671 1.4351 0.4059 -0.2508 23575TIP3 H227300 6.535 4.472 4.600 1.8737 1.1250 -1.0295 23576TIP3 OH227301 4.544 2.023 0.205 0.5240 0.2296 1.1007 23576TIP3 H127302 4.558 1.947 0.150 0.4715 1.0325 -0.0519 23576TIP3 H227303 4.623 2.076 0.194 -0.9706 2.1883 -1.1926 23577TIP3 OH227304 4.432 6.037 1.475 -0.5735 -0.0041 0.4885 23577TIP3 H127305 4.378 5.963 1.504 -2.5477 0.6489 -1.2669 23577TIP3 H227306 4.450 6.019 1.383 3.4622 -0.8211 1.2389 23578TIP3 OH227307 10.417 10.187 9.955 -0.3854 -0.2172 -0.6252 23578TIP3 H127308 10.424 10.196 9.860 -1.4703 -1.0206 -0.7994 23578TIP3 H227309 10.334 10.228 9.976 0.9135 2.1350 0.3328 23579TIP3 OH227310 6.511 10.217 11.935 0.2373 -0.4876 -0.4756 23579TIP3 H127311 6.440 10.268 11.897 0.6578 -0.0831 -0.7271 23579TIP3 H227312 6.572 10.282 11.969 -1.1618 -0.7786 2.9675 23580TIP3 OH227313 3.039 1.514 0.601 -0.5736 -0.1911 0.4466 23580TIP3 H127314 3.086 1.431 0.605 0.2256 0.2392 0.0595 23580TIP3 H227315 2.969 1.498 0.538 -0.1952 -0.4578 0.0867 23581TIP3 OH227316 10.847 3.777 8.420 -0.0450 0.0620 -0.5184 23581TIP3 H127317 10.799 3.832 8.358 1.1424 -0.6342 -2.1151 23581TIP3 H227318 10.933 3.818 8.426 0.3285 -0.7156 -0.4868 23582TIP3 OH227319 9.625 9.264 4.090 0.0605 0.1303 -0.1690 23582TIP3 H127320 9.720 9.266 4.079 0.3839 -0.4714 2.1996 23582TIP3 H227321 9.596 9.188 4.039 1.1169 -0.9773 0.8518 23583TIP3 OH227322 3.007 6.004 12.401 -0.0640 -0.5135 -0.1919 23583TIP3 H127323 3.007 6.075 12.465 -1.7591 1.9876 -2.7444 23583TIP3 H227324 3.097 5.972 12.401 1.5210 3.4724 -0.7393 23584TIP3 OH227325 0.259 3.348 9.186 0.0329 0.5266 0.1655 23584TIP3 H127326 0.315 3.369 9.112 -1.5811 0.6290 -1.0771 23584TIP3 H227327 0.203 3.277 9.155 0.1632 -0.2941 1.7217 23585TIP3 OH227328 3.747 5.318 9.042 0.3076 0.4047 -0.2529 23585TIP3 H127329 3.836 5.320 9.079 0.3027 1.3263 -0.2743 23585TIP3 H227330 3.691 5.295 9.116 0.7091 -1.9703 -0.5902 23586TIP3 OH227331 11.074 1.860 1.601 -0.4867 -0.0677 0.4129 23586TIP3 H127332 11.055 1.813 1.519 3.0885 -0.5618 -0.2834 23586TIP3 H227333 11.064 1.952 1.578 -0.0127 -0.2192 -0.4764 23587TIP3 OH227334 5.993 1.737 4.815 0.3730 0.0291 0.2266 23587TIP3 H127335 5.998 1.763 4.723 0.4333 1.7261 0.6784 23587TIP3 H227336 5.913 1.778 4.847 2.3125 2.8805 1.8885 23588TIP3 OH227337 9.491 2.116 1.775 -0.8789 -0.1104 0.2348 23588TIP3 H127338 9.505 2.202 1.736 0.2584 1.2531 3.3374 23588TIP3 H227339 9.562 2.061 1.740 0.2249 1.0997 0.5249 23589TIP3 OH227340 3.757 7.038 0.717 0.1270 0.4790 -0.0750 23589TIP3 H127341 3.750 7.088 0.799 1.2964 1.2959 -0.4583 23589TIP3 H227342 3.847 7.008 0.714 -0.2295 -0.6138 -0.4809 23590TIP3 OH227343 9.401 1.306 2.140 0.0855 -0.2210 0.5095 23590TIP3 H127344 9.342 1.355 2.084 -0.8239 -0.8382 0.9071 23590TIP3 H227345 9.444 1.244 2.082 0.5512 0.4000 0.1744 23591TIP3 OH227346 1.486 9.614 3.398 0.3075 -0.0753 -0.1362 23591TIP3 H127347 1.478 9.544 3.334 -0.3154 -0.2663 0.1492 23591TIP3 H227348 1.416 9.598 3.461 0.5260 0.4656 0.2540 23592TIP3 OH227349 0.219 6.092 10.900 0.2801 0.1073 -0.3428 23592TIP3 H127350 0.158 6.159 10.932 -1.2439 -2.2643 2.1980 23592TIP3 H227351 0.299 6.140 10.881 -0.7498 2.6745 1.1637 23593TIP3 OH227352 8.208 4.981 2.982 0.2341 -0.7969 -0.1316 23593TIP3 H127353 8.185 5.023 2.899 -1.3142 1.1204 1.1558 23593TIP3 H227354 8.275 5.038 3.020 -0.2775 -0.6940 0.6517 23594TIP3 OH227355 1.421 3.260 11.802 0.6420 -0.0655 0.1799 23594TIP3 H127356 1.451 3.246 11.892 3.2918 -0.0896 -0.6152 23594TIP3 H227357 1.490 3.221 11.748 -0.1267 1.2722 -1.8817 23595TIP3 OH227358 11.166 1.241 3.866 -0.0638 -0.4214 -0.0119 23595TIP3 H127359 11.128 1.164 3.823 -0.6885 -0.0794 -0.0872 23595TIP3 H227360 11.260 1.231 3.855 -0.2142 0.5992 -3.1754 23596TIP3 OH227361 2.681 11.034 10.805 0.1718 -0.6009 -0.1468 23596TIP3 H127362 2.597 11.080 10.806 -0.6162 -1.9668 -0.2814 23596TIP3 H227363 2.678 10.983 10.724 0.4156 -1.9140 0.6564 23597TIP3 OH227364 8.451 5.059 3.257 -0.3902 0.4435 0.4023 23597TIP3 H127365 8.362 5.093 3.271 -0.9275 -0.4544 -0.6894 23597TIP3 H227366 8.462 4.993 3.325 -0.3283 0.9414 0.8905 23598TIP3 OH227367 5.346 7.886 11.470 -0.3296 -0.0271 0.0110 23598TIP3 H127368 5.333 7.799 11.432 -1.9344 -0.2120 0.8812 23598TIP3 H227369 5.290 7.886 11.548 -0.4238 1.8194 -0.0222 23599TIP3 OH227370 4.498 2.555 10.340 -0.5471 -0.4892 0.5318 23599TIP3 H127371 4.475 2.470 10.303 -2.4517 0.3780 -0.3878 23599TIP3 H227372 4.414 2.596 10.360 0.3367 1.1601 1.0187 23600TIP3 OH227373 5.522 3.961 9.749 -0.3111 -0.5265 -0.0639 23600TIP3 H127374 5.509 3.971 9.843 1.2211 0.3175 0.0824 23600TIP3 H227375 5.551 4.048 9.719 1.1982 -1.3021 -0.9541 23601TIP3 OH227376 7.847 4.837 1.489 -0.0731 0.5510 0.3505 23601TIP3 H127377 7.823 4.929 1.478 1.0952 0.6379 -2.0119 23601TIP3 H227378 7.909 4.838 1.563 -0.1536 1.6298 0.4253 23602TIP3 OH227379 0.904 5.994 8.270 0.0342 -0.1295 0.0354 23602TIP3 H127380 0.872 6.027 8.353 -1.0612 0.4914 -0.6053 23602TIP3 H227381 0.884 5.900 8.271 -2.6403 0.3522 -0.6595 23603TIP3 OH227382 10.161 9.859 11.024 -0.1240 -0.1230 -0.2047 23603TIP3 H127383 10.226 9.814 10.971 0.5022 -0.1867 0.6000 23603TIP3 H227384 10.154 9.806 11.103 -2.5173 -1.1648 -1.0008 23604TIP3 OH227385 8.846 11.077 0.617 0.1179 0.0737 -0.3588 23604TIP3 H127386 8.817 11.009 0.556 0.4964 0.6592 -1.2164 23604TIP3 H227387 8.880 11.146 0.561 2.0517 -0.0625 0.5599 23605TIP3 OH227388 2.404 4.190 3.432 -0.0961 -0.2577 0.2531 23605TIP3 H127389 2.496 4.175 3.408 -0.5498 -0.6943 -1.3647 23605TIP3 H227390 2.408 4.251 3.506 1.4672 1.2017 -0.9428 23606TIP3 OH227391 7.027 10.919 2.647 -0.0395 -0.1389 -0.2453 23606TIP3 H127392 6.971 10.947 2.574 -2.2873 0.6068 1.6232 23606TIP3 H227393 6.967 10.873 2.706 1.6649 -0.5461 1.2427 23607TIP3 OH227394 3.444 1.393 0.679 0.0931 -0.5271 0.1666 23607TIP3 H127395 3.511 1.459 0.662 -0.0869 -0.2656 0.4718 23607TIP3 H227396 3.477 1.343 0.753 0.1830 -0.7175 -0.0007 23608TIP3 OH227397 8.498 10.848 9.961 0.5386 -0.2773 0.2883 23608TIP3 H127398 8.426 10.833 9.900 0.0450 1.2323 0.4787 23608TIP3 H227399 8.535 10.760 9.975 -1.0882 -1.0563 -0.0085 23609TIP3 OH227400 2.199 2.652 11.523 0.2820 -0.1750 -0.1639 23609TIP3 H127401 2.233 2.609 11.601 0.6121 1.1915 0.4698 23609TIP3 H227402 2.267 2.638 11.456 1.3202 1.0326 0.6000 23610TIP3 OH227403 11.318 4.042 1.558 0.3906 -0.7762 0.0396 23610TIP3 H127404 11.312 3.947 1.556 0.1613 -0.7543 -0.3042 23610TIP3 H227405 11.317 4.069 1.466 -2.4178 -0.2732 0.1208 23611TIP3 OH227406 7.449 9.659 4.414 0.1995 -0.6947 -0.0787 23611TIP3 H127407 7.355 9.676 4.417 -0.0218 -1.9430 1.3938 23611TIP3 H227408 7.478 9.668 4.505 1.9475 1.7459 -0.7551 23612TIP3 OH227409 2.245 4.160 9.381 0.8037 -0.0041 -0.2554 23612TIP3 H127410 2.198 4.078 9.373 -0.0065 0.4302 -0.0255 23612TIP3 H227411 2.335 4.139 9.357 0.4686 -0.8110 -0.8137 23613TIP3 OH227412 1.882 10.407 0.735 0.6044 -0.1672 0.1388 23613TIP3 H127413 1.847 10.439 0.818 1.6764 1.7804 -0.0789 23613TIP3 H227414 1.953 10.469 0.715 1.6195 -1.7162 -1.2826 23614TIP3 OH227415 6.108 2.609 3.611 0.1945 -0.1570 0.4316 23614TIP3 H127416 6.136 2.606 3.520 0.7259 -0.7222 0.6064 23614TIP3 H227417 6.126 2.699 3.639 -1.9432 0.6577 -0.6146 23615TIP3 OH227418 1.399 2.033 9.332 0.3647 -0.7955 -0.1553 23615TIP3 H127419 1.354 1.971 9.391 -1.9803 0.4988 -0.4710 23615TIP3 H227420 1.387 2.118 9.373 -0.1653 -0.0272 -1.8264 23616TIP3 OH227421 9.456 7.200 1.813 -0.8283 -0.1126 0.1531 23616TIP3 H127422 9.393 7.213 1.884 -2.6165 1.1136 -1.5300 23616TIP3 H227423 9.504 7.121 1.836 -1.1937 0.3684 2.7917 23617TIP3 OH227424 4.760 4.248 2.904 -0.3435 -0.2030 0.4697 23617TIP3 H127425 4.678 4.297 2.916 -1.1110 -1.1856 -0.5327 23617TIP3 H227426 4.740 4.161 2.940 -0.2163 -0.8765 -1.0385 23618TIP3 OH227427 2.442 4.360 12.794 0.3040 0.7342 -1.2977 23618TIP3 H127428 2.406 4.282 12.837 0.5319 -0.3290 -2.9310 23618TIP3 H227429 2.370 4.423 12.795 0.0364 0.4245 -0.1380 23619TIP3 OH227430 9.767 1.916 10.735 -0.0852 -0.1575 -0.2359 23619TIP3 H127431 9.836 1.922 10.801 1.7555 -2.7875 -1.7295 23619TIP3 H227432 9.738 2.007 10.722 1.8818 0.8320 1.6549 23620TIP3 OH227433 6.212 9.003 1.175 -0.1879 0.0470 0.4745 23620TIP3 H127434 6.207 8.907 1.169 0.9786 -0.0373 0.6789 23620TIP3 H227435 6.285 9.026 1.117 0.5197 0.6755 1.5937 23621TIP3 OH227436 1.487 9.529 2.875 0.0836 0.4716 -0.6574 23621TIP3 H127437 1.399 9.493 2.892 -0.4774 2.2384 0.4497 23621TIP3 H227438 1.517 9.482 2.797 -1.3522 -1.0087 -0.3834 23622TIP3 OH227439 11.661 8.681 1.802 -0.1118 -0.0441 0.5627 23622TIP3 H127440 11.574 8.641 1.803 0.6175 -1.9515 -1.7935 23622TIP3 H227441 11.720 8.609 1.825 0.9972 0.7307 0.2117 23623TIP3 OH227442 6.861 10.791 0.458 -1.0049 0.0864 0.1172 23623TIP3 H127443 6.807 10.713 0.467 0.5983 -0.9118 1.7438 23623TIP3 H227444 6.891 10.810 0.548 0.1958 1.4261 -0.5176 23624TIP3 OH227445 11.005 2.023 9.865 0.5625 0.4720 0.3413 23624TIP3 H127446 11.099 2.030 9.882 0.3269 -0.1384 2.1331 23624TIP3 H227447 10.970 2.108 9.891 0.7346 1.1954 -1.6054 23625TIP3 OH227448 7.704 11.536 11.730 0.0979 0.0477 0.6124 23625TIP3 H127449 7.731 11.468 11.668 -1.7394 -0.8089 0.7005 23625TIP3 H227450 7.781 11.593 11.737 0.9069 -0.7258 -1.2167 23626TIP3 OH227451 5.526 7.866 0.386 -0.2451 0.3083 0.1261 23626TIP3 H127452 5.475 7.803 0.336 -1.3352 0.0299 1.5188 23626TIP3 H227453 5.612 7.826 0.396 0.1810 0.6206 -1.9457 23627TIP3 OH227454 1.354 2.507 11.042 -0.1850 -0.5289 -0.4773 23627TIP3 H127455 1.360 2.434 10.981 1.0212 -0.7167 -0.1545 23627TIP3 H227456 1.426 2.565 11.017 -1.0960 0.5494 -0.7059 23628TIP3 OH227457 5.028 10.977 4.378 0.5563 -0.1135 -0.2338 23628TIP3 H127458 4.987 10.919 4.314 -1.2365 0.5349 0.2848 23628TIP3 H227459 4.958 11.035 4.407 1.6568 0.5086 1.3141 23629TIP3 OH227460 2.829 0.808 3.902 0.1724 -0.1978 -0.0321 23629TIP3 H127461 2.734 0.807 3.915 0.4177 -1.9870 2.3132 23629TIP3 H227462 2.865 0.774 3.983 2.7754 -1.1169 -1.4387 23630TIP3 OH227463 7.365 2.338 4.442 0.0928 0.1890 -0.1968 23630TIP3 H127464 7.344 2.251 4.408 3.0958 0.0648 -2.0535 23630TIP3 H227465 7.447 2.325 4.490 0.2960 1.9089 -0.0353 23631TIP3 OH227466 8.226 10.955 10.475 -0.8833 -0.2612 -0.6863 23631TIP3 H127467 8.256 10.992 10.558 -1.4353 0.0525 -0.6281 23631TIP3 H227468 8.204 10.864 10.496 0.1353 -0.5449 -0.7556 23632TIP3 OH227469 1.351 0.878 10.472 -0.2809 0.0329 0.1314 23632TIP3 H127470 1.270 0.901 10.427 0.8161 2.3010 -0.8307 23632TIP3 H227471 1.416 0.874 10.402 0.6728 -0.6708 1.0275 23633TIP3 OH227472 8.303 2.543 10.494 -0.3342 -0.2678 0.3407 23633TIP3 H127473 8.357 2.593 10.433 0.4827 2.4142 3.0501 23633TIP3 H227474 8.291 2.601 10.569 -2.1474 -2.9811 2.3292 23634TIP3 OH227475 8.081 7.514 5.256 -0.0487 0.2619 -0.2377 23634TIP3 H127476 8.125 7.597 5.276 2.3323 -1.2924 1.5294 23634TIP3 H227477 8.006 7.539 5.202 0.3555 3.5753 0.5335 23635TIP3 OH227478 4.528 7.869 2.418 -0.1349 -0.1994 0.2419 23635TIP3 H127479 4.608 7.916 2.395 0.1267 -0.7349 0.0435 23635TIP3 H227480 4.521 7.878 2.513 -0.0861 0.2372 0.2034 23636TIP3 OH227481 7.061 5.055 1.329 -0.4316 0.3165 0.1753 23636TIP3 H127482 7.044 5.136 1.377 -0.9684 -0.1387 0.7632 23636TIP3 H227483 7.054 5.080 1.237 1.6991 1.4632 0.2543 23637TIP3 OH227484 0.062 11.292 10.490 0.2505 0.0754 -0.3438 23637TIP3 H127485 0.081 11.351 10.418 0.6218 1.7846 1.0896 23637TIP3 H227486 -0.033 11.291 10.496 0.1413 -1.2402 -1.7374 23638TIP3 OH227487 0.151 8.601 3.941 -0.2198 -0.2143 0.4733 23638TIP3 H127488 0.197 8.676 3.902 0.1323 -0.6580 0.0324 23638TIP3 H227489 0.086 8.641 3.998 -0.0027 0.4343 0.2794 23639TIP3 OH227490 8.288 1.712 8.020 0.2485 0.7011 -0.1098 23639TIP3 H127491 8.309 1.799 8.056 -0.8299 0.3948 1.3245 23639TIP3 H227492 8.202 1.723 7.980 -0.0412 0.2051 0.3802 23640TIP3 OH227493 7.880 8.162 9.007 -0.4787 0.2491 0.1125 23640TIP3 H127494 7.927 8.117 9.078 1.6537 1.4788 -0.4184 23640TIP3 H227495 7.931 8.143 8.929 0.7317 3.6853 -0.1071 23641TIP3 OH227496 0.590 6.067 3.095 0.5274 -0.1932 0.3595 23641TIP3 H127497 0.538 6.140 3.128 -0.8232 -0.3710 -1.2400 23641TIP3 H227498 0.665 6.061 3.155 0.2002 1.9166 1.0454 23642TIP3 OH227499 8.475 4.896 1.236 -0.2080 0.0876 0.3319 23642TIP3 H127500 8.534 4.967 1.211 0.1907 -0.5919 -0.6974 23642TIP3 H227501 8.533 4.824 1.260 -0.6183 -0.2032 0.4550 23643TIP3 OH227502 7.393 7.630 0.971 -0.1166 -0.1400 -0.1827 23643TIP3 H127503 7.385 7.725 0.961 1.6520 0.0398 -0.1986 23643TIP3 H227504 7.302 7.599 0.976 -0.9523 1.1355 -3.9551 23644TIP3 OH227505 7.606 9.219 1.236 0.2776 0.5016 -0.1299 23644TIP3 H127506 7.596 9.147 1.174 -0.0101 -0.7611 1.3408 23644TIP3 H227507 7.557 9.291 1.196 0.4858 -0.1108 -1.5813 23645TIP3 OH227508 2.017 8.113 0.853 -0.2627 0.5609 0.1225 23645TIP3 H127509 2.064 8.196 0.843 0.0360 0.3346 -0.3303 23645TIP3 H227510 1.991 8.112 0.946 2.1211 -0.0972 0.8653 23646TIP3 OH227511 1.329 1.282 3.245 0.6630 0.0914 0.2369 23646TIP3 H127512 1.290 1.366 3.269 0.4046 -0.2031 0.8641 23646TIP3 H227513 1.362 1.247 3.328 -0.3731 -1.0174 0.2026 23647TIP3 OH227514 2.174 4.749 2.997 0.4090 0.0563 0.0769 23647TIP3 H127515 2.141 4.757 2.907 0.5504 2.1908 0.1684 23647TIP3 H227516 2.096 4.727 3.049 -0.3197 1.8126 -0.1784 23648TIP3 OH227517 2.021 10.008 0.909 0.2962 0.4594 -0.2530 23648TIP3 H127518 2.085 9.987 0.977 0.9962 1.0445 -0.7220 23648TIP3 H227519 1.936 9.997 0.953 0.7097 -0.0657 0.4515 23649TIP3 OH227520 10.573 8.322 11.172 -0.0313 -0.8000 0.1562 23649TIP3 H127521 10.558 8.259 11.101 1.4685 -0.2317 -0.7107 23649TIP3 H227522 10.660 8.301 11.204 0.5464 0.8857 -0.2290 23650TIP3 OH227523 3.245 8.736 11.782 -0.2856 -0.2601 -0.3287 23650TIP3 H127524 3.155 8.736 11.813 -0.2692 1.9268 -0.1330 23650TIP3 H227525 3.293 8.688 11.850 -1.0239 0.1320 0.4919 23651TIP3 OH227526 9.995 11.141 3.880 -0.1883 0.2576 0.5995 23651TIP3 H127527 10.084 11.118 3.905 -0.3608 -0.5872 0.4448 23651TIP3 H227528 10.003 11.173 3.790 0.0770 0.9969 0.8797 23652TIP3 OH227529 3.734 5.522 12.948 -0.1309 0.2732 -0.6032 23652TIP3 H127530 3.733 5.437 12.992 0.8456 -0.4996 -2.0000 23652TIP3 H227531 3.643 5.553 12.955 -0.0667 0.0813 1.6654 23653TIP3 OH227532 11.396 4.316 1.614 0.4903 1.1065 0.2591 23653TIP3 H127533 11.333 4.352 1.676 -1.3714 -0.8192 -0.3809 23653TIP3 H227534 11.368 4.226 1.601 2.4153 0.6688 -1.3599 23654TIP3 OH227535 2.155 2.449 12.991 -0.3231 -0.5330 0.2475 23654TIP3 H127536 2.077 2.497 12.963 0.1653 -0.4952 -1.0919 23654TIP3 H227537 2.224 2.515 12.993 0.1109 -0.9477 -0.5454 23655TIP3 OH227538 9.898 10.526 1.687 -0.4222 -0.1682 -0.2895 23655TIP3 H127539 9.895 10.486 1.600 -2.6845 -1.0821 0.1316 23655TIP3 H227540 9.967 10.478 1.734 -1.0175 -1.5398 -0.7601 23656TIP3 OH227541 10.834 3.907 1.131 -0.0732 -0.3782 0.0133 23656TIP3 H127542 10.751 3.937 1.094 1.1177 2.5122 -0.6296 23656TIP3 H227543 10.879 3.865 1.058 -0.0069 0.2698 -0.3282 23657TIP3 OH227544 2.507 7.499 2.718 0.1986 0.0890 -0.5127 23657TIP3 H127545 2.576 7.433 2.723 0.9783 0.9710 2.0285 23657TIP3 H227546 2.506 7.538 2.805 -1.5999 2.0611 -1.3483 23658TIP3 OH227547 3.858 4.253 11.135 0.7962 -0.3814 0.3685 23658TIP3 H127548 3.808 4.184 11.179 0.1427 -0.0107 0.2224 23658TIP3 H227549 3.791 4.313 11.102 1.3838 0.7994 1.2721 23659TIP3 OH227550 8.278 10.031 12.749 -0.3771 -0.3224 -0.1620 23659TIP3 H127551 8.371 10.035 12.773 -0.1890 -0.5129 -0.8350 23659TIP3 H227552 8.277 9.985 12.665 -1.1913 -1.4755 0.4524 23660TIP3 OH227553 11.759 1.915 12.145 -0.5950 0.1050 0.1448 23660TIP3 H127554 11.712 1.861 12.209 0.9094 1.0321 2.1197 23660TIP3 H227555 11.750 1.866 12.062 0.0787 -2.8111 1.6440 23661TIP3 OH227556 3.928 0.418 11.901 0.2362 -0.3869 1.0528 23661TIP3 H127557 3.928 0.326 11.925 -0.0762 -0.3482 1.2069 23661TIP3 H227558 4.005 0.429 11.846 -0.5998 -1.0791 -0.2889 23662TIP3 OH227559 8.192 7.401 12.148 0.1096 0.0498 0.1756 23662TIP3 H127560 8.262 7.393 12.213 0.8309 -0.3411 -0.6236 23662TIP3 H227561 8.216 7.339 12.079 -0.5515 0.5616 -0.5391 23663TIP3 OH227562 8.460 8.135 9.794 0.1747 0.9181 -0.0524 23663TIP3 H127563 8.498 8.189 9.863 1.0982 0.5903 -0.2897 23663TIP3 H227564 8.390 8.189 9.757 1.4347 2.2028 -0.6603 23664TIP3 OH227565 5.115 6.981 11.101 -0.2452 -0.0482 1.1495 23664TIP3 H127566 5.193 6.933 11.071 -0.3314 0.3087 0.3179 23664TIP3 H227567 5.129 6.993 11.195 0.0370 -1.2108 1.2755 23665TIP3 OH227568 0.630 5.065 10.609 0.0774 0.3795 -0.6645 23665TIP3 H127569 0.550 5.027 10.574 0.5705 -0.4197 -0.9511 23665TIP3 H227570 0.687 5.077 10.532 0.5156 0.2313 -0.3666 23666TIP3 OH227571 2.026 9.053 12.918 -0.2274 -0.5991 -1.1285 23666TIP3 H127572 2.113 9.062 12.956 -0.6976 1.4787 -0.3732 23666TIP3 H227573 2.030 8.974 12.865 1.9964 -0.7493 -0.8131 23667TIP3 OH227574 6.172 8.289 1.029 0.0975 -0.1540 0.2148 23667TIP3 H127575 6.215 8.240 1.099 0.0911 1.7197 1.5973 23667TIP3 H227576 6.243 8.317 0.972 0.1754 -1.1303 -0.1781 23668TIP3 OH227577 10.654 9.320 3.096 -0.2502 0.1368 0.0628 23668TIP3 H127578 10.684 9.260 3.028 -0.2033 -0.0464 0.2423 23668TIP3 H227579 10.605 9.265 3.157 0.5538 0.1088 0.7028 23669TIP3 OH227580 4.220 1.650 1.546 0.0943 0.4812 0.0802 23669TIP3 H127581 4.202 1.713 1.617 1.7084 0.7745 0.2582 23669TIP3 H227582 4.289 1.594 1.581 -0.8729 -1.0120 -0.3254 23670TIP3 OH227583 1.806 8.113 0.448 -0.3867 -0.0857 -0.7585 23670TIP3 H127584 1.745 8.077 0.384 -0.8767 0.7977 -0.8001 23670TIP3 H227585 1.822 8.203 0.419 0.4648 -0.1104 -0.4067 23671TIP3 OH227586 8.373 6.912 2.103 -0.3172 -0.3195 -0.0920 23671TIP3 H127587 8.374 6.882 2.012 0.4642 0.5265 -0.3763 23671TIP3 H227588 8.464 6.936 2.121 -0.6207 0.3256 0.6421 23672TIP3 OH227589 2.512 9.108 1.279 -0.0418 0.1781 -0.1246 23672TIP3 H127590 2.530 9.032 1.333 -0.2629 0.9411 1.0689 23672TIP3 H227591 2.597 9.152 1.270 -0.0913 0.3022 0.0078 23673TIP3 OH227592 0.660 8.639 10.077 0.2508 0.4651 -0.3841 23673TIP3 H127593 0.579 8.612 10.033 0.2243 -3.7130 1.6846 23673TIP3 H227594 0.652 8.601 10.165 2.5312 3.8850 1.5252 23674TIP3 OH227595 6.677 2.989 0.095 -0.3553 0.4392 -0.2023 23674TIP3 H127596 6.690 2.911 0.041 1.9183 0.4851 0.1843 23674TIP3 H227597 6.592 2.976 0.137 -0.3664 -1.4522 -0.7497 23675TIP3 OH227598 4.882 11.210 1.447 0.8111 -0.2364 -0.0508 23675TIP3 H127599 4.848 11.284 1.397 -0.6196 -0.1773 0.9341 23675TIP3 H227600 4.805 11.159 1.470 1.6349 -1.3156 0.4345 23676TIP3 OH227601 6.607 4.054 0.834 0.5975 0.6593 0.6392 23676TIP3 H127602 6.625 4.119 0.902 0.2890 0.2591 1.1158 23676TIP3 H227603 6.685 4.053 0.779 0.8645 0.9623 1.0128 23677TIP3 OH227604 8.780 8.018 0.091 -0.0173 0.0037 0.1819 23677TIP3 H127605 8.871 8.039 0.068 -0.2170 0.5518 -0.1306 23677TIP3 H227606 8.731 8.097 0.066 -0.4288 0.1106 1.2938 23678TIP3 OH227607 11.620 8.819 12.458 0.0730 -1.0038 -0.6781 23678TIP3 H127608 11.572 8.776 12.387 -0.7287 0.2222 -0.9247 23678TIP3 H227609 11.639 8.906 12.423 -0.9643 -0.1139 0.8459 23679TIP3 OH227610 7.577 10.576 0.898 -0.1713 -0.2607 -0.4090 23679TIP3 H127611 7.621 10.618 0.971 0.4377 0.6724 -1.2793 23679TIP3 H227612 7.578 10.483 0.918 1.7166 -0.2117 -0.1442 23680TIP3 OH227613 0.545 4.598 2.619 0.0856 0.8291 0.1786 23680TIP3 H127614 0.573 4.516 2.578 -0.8718 0.3580 0.4233 23680TIP3 H227615 0.578 4.592 2.708 0.7771 1.1121 -0.0596 23681TIP3 OH227616 9.082 10.288 3.866 -0.3038 -0.0349 0.5123 23681TIP3 H127617 9.007 10.229 3.874 -1.0660 0.8965 0.4392 23681TIP3 H227618 9.133 10.274 3.945 -1.3392 0.3743 1.2717 23682TIP3 OH227619 2.247 0.087 11.985 0.0020 0.7949 -0.6131 23682TIP3 H127620 2.177 0.149 12.003 -1.0124 -0.3950 -0.2748 23682TIP3 H227621 2.208 0.024 11.924 1.5759 1.4789 -2.4192 23683TIP3 OH227622 1.246 5.580 0.590 -0.2031 -0.3655 0.4942 23683TIP3 H127623 1.266 5.664 0.549 -1.4773 0.2983 1.1446 23683TIP3 H227624 1.151 5.573 0.585 -0.1419 -1.6492 0.7064 23684TIP3 OH227625 0.592 6.427 11.207 -0.3403 0.6841 -0.3424 23684TIP3 H127626 0.568 6.436 11.114 -1.4077 -1.7203 -0.3749 23684TIP3 H227627 0.542 6.495 11.251 -0.1547 1.5814 -1.4645 23685TIP3 OH227628 1.328 9.630 10.992 -0.1502 0.1013 0.0416 23685TIP3 H127629 1.261 9.642 11.059 -0.0974 0.1470 0.0859 23685TIP3 H227630 1.315 9.540 10.961 0.0743 -0.0466 0.3806 23686TIP3 OH227631 1.564 2.650 11.689 -0.4190 0.2278 -0.2654 23686TIP3 H127632 1.498 2.717 11.706 -2.0255 -1.3149 -0.1677 23686TIP3 H227633 1.555 2.588 11.762 0.5699 -0.4445 -0.6860 23687TIP3 OH227634 5.325 9.933 3.206 -0.3387 -0.0778 0.6626 23687TIP3 H127635 5.280 9.884 3.274 0.2309 -0.1106 1.0249 23687TIP3 H227636 5.357 9.866 3.145 -0.5724 -0.0721 0.5346 23688TIP3 OH227637 3.501 4.941 10.877 -0.1111 1.0027 0.1077 23688TIP3 H127638 3.442 4.866 10.880 0.7992 0.2903 0.6093 23688TIP3 H227639 3.503 4.966 10.784 -0.4330 0.4195 -0.0601 23689TIP3 OH227640 4.206 2.533 8.494 0.4034 0.3751 0.8813 23689TIP3 H127641 4.294 2.497 8.504 1.2512 2.1449 0.1630 23689TIP3 H227642 4.179 2.557 8.583 1.9607 2.6764 0.8074 23690TIP3 OH227643 1.993 8.507 2.406 -0.1206 -0.1850 0.1624 23690TIP3 H127644 2.061 8.562 2.447 0.5611 -0.8840 -0.0175 23690TIP3 H227645 1.968 8.555 2.327 -0.3754 0.4410 0.6137 23691TIP3 OH227646 1.816 7.827 12.268 0.0395 0.2876 -0.2598 23691TIP3 H127647 1.796 7.773 12.191 -1.8955 -3.5376 2.5949 23691TIP3 H227648 1.896 7.789 12.304 -0.2812 0.5928 0.7960 23692TIP3 OH227649 1.139 10.326 12.666 -0.4859 0.0993 0.6534 23692TIP3 H127650 1.141 10.419 12.642 -2.4200 0.3484 1.2457 23692TIP3 H227651 1.148 10.279 12.583 -0.9986 0.8652 0.1496 23693TIP3 OH227652 8.749 3.776 8.029 -0.1363 0.2023 0.0189 23693TIP3 H127653 8.712 3.785 7.941 -0.1526 0.2691 0.0325 23693TIP3 H227654 8.734 3.861 8.070 -0.0479 0.1999 0.0562 23694TIP3 OH227655 8.405 11.758 0.035 -0.1674 0.1781 -0.6714 23694TIP3 H127656 8.374 11.743 -0.054 -0.5604 0.3229 -0.5616 23694TIP3 H227657 8.436 11.849 0.034 -0.7704 0.3929 -0.4970 23695TIP3 OH227658 1.484 5.673 3.466 0.4563 0.0910 0.0755 23695TIP3 H127659 1.457 5.676 3.374 -0.1040 1.2396 0.2676 23695TIP3 H227660 1.572 5.710 3.466 0.0722 1.0174 0.1307 23696TIP3 OH227661 7.568 0.643 2.441 0.4451 0.4170 0.4760 23696TIP3 H127662 7.599 0.604 2.523 -0.6176 -0.6676 0.3803 23696TIP3 H227663 7.643 0.635 2.381 1.0044 0.6250 1.1291 23697TIP3 OH227664 5.848 4.483 0.494 -0.0351 -0.3366 -0.1784 23697TIP3 H127665 5.871 4.547 0.427 1.7874 0.1150 0.8202 23697TIP3 H227666 5.776 4.523 0.542 -0.2338 0.0722 -0.8100 23698TIP3 OH227667 2.123 5.742 11.350 -0.2742 -0.1359 0.0782 23698TIP3 H127668 2.080 5.814 11.302 -1.9659 -1.8640 -1.1523 23698TIP3 H227669 2.051 5.685 11.377 1.0064 -1.3039 1.1466 23699TIP3 OH227670 6.806 3.198 11.070 0.3464 -0.2896 -0.6794 23699TIP3 H127671 6.889 3.150 11.078 0.3293 -0.7651 -2.8675 23699TIP3 H227672 6.832 3.287 11.046 0.2716 0.2178 0.9768 23700TIP3 OH227673 10.395 8.675 1.955 0.0027 0.1561 0.5772 23700TIP3 H127674 10.414 8.588 1.919 -1.4134 -0.3282 0.8996 23700TIP3 H227675 10.452 8.683 2.031 -0.2161 -0.7347 0.8538 23701TIP3 OH227676 8.779 8.976 0.663 0.1021 -0.2456 -0.1957 23701TIP3 H127677 8.835 9.025 0.723 -2.0350 0.2816 1.4879 23701TIP3 H227678 8.839 8.938 0.599 2.2734 0.8149 1.1229 23702TIP3 OH227679 6.882 1.522 3.345 -0.3611 0.1581 -0.3459 23702TIP3 H127680 6.877 1.486 3.434 -1.6739 2.5613 0.6567 23702TIP3 H227681 6.963 1.486 3.309 0.1953 -0.9282 1.8122 23703TIP3 OH227682 5.294 2.806 8.770 0.9031 0.0083 -0.2902 23703TIP3 H127683 5.286 2.900 8.786 -0.1909 -0.0363 -0.5185 23703TIP3 H227684 5.254 2.792 8.684 -1.2463 -1.0186 0.8079 23704TIP3 OH227685 10.337 2.695 9.548 -0.1060 -0.2087 -0.2141 23704TIP3 H127686 10.272 2.688 9.618 1.0552 0.2819 0.9672 23704TIP3 H227687 10.416 2.654 9.585 0.0969 -1.3648 -1.8376 23705TIP3 OH227688 4.193 1.872 7.691 -0.4512 -0.0594 -0.3699 23705TIP3 H127689 4.261 1.816 7.653 -1.6932 -1.1496 -1.0719 23705TIP3 H227690 4.115 1.816 7.694 -1.3721 1.2106 0.2436 23706TIP3 OH227691 0.678 1.127 11.960 -0.0991 -0.2341 0.0300 23706TIP3 H127692 0.711 1.107 12.048 -1.3063 -0.1416 0.5135 23706TIP3 H227693 0.750 1.176 11.918 0.8250 -1.0267 0.6475 23707TIP3 OH227694 7.276 9.679 2.726 -0.0988 -0.0782 -0.0012 23707TIP3 H127695 7.339 9.728 2.780 0.4196 -0.3788 -0.3275 23707TIP3 H227696 7.320 9.668 2.642 -0.2144 -1.0892 0.0573 23708TIP3 OH227697 1.512 8.246 10.342 -0.6511 -0.7762 -0.2887 23708TIP3 H127698 1.589 8.294 10.311 -1.1799 1.0054 1.0138 23708TIP3 H227699 1.445 8.263 10.277 -0.2634 -1.5097 -0.9042 23709TIP3 OH227700 4.771 10.928 13.003 0.3054 -0.0341 0.7871 23709TIP3 H127701 4.765 10.833 13.017 0.8714 -0.1537 0.2438 23709TIP3 H227702 4.859 10.942 12.969 0.1412 0.6617 0.6291 23710TIP3 OH227703 6.594 4.389 2.443 0.0543 0.4444 0.2812 23710TIP3 H127704 6.600 4.294 2.434 0.7082 0.5350 -0.3432 23710TIP3 H227705 6.565 4.403 2.533 1.3333 -0.3236 0.8477 23711TIP3 OH227706 1.608 3.790 0.374 -0.0705 0.1015 -0.5072 23711TIP3 H127707 1.528 3.797 0.427 -0.3281 -0.5645 -0.7863 23711TIP3 H227708 1.582 3.737 0.298 0.8534 -0.9365 -0.1339 23712TIP3 OH227709 9.585 8.713 11.375 -0.0988 0.2431 -1.0549 23712TIP3 H127710 9.649 8.676 11.435 -0.2640 -0.1466 -1.1177 23712TIP3 H227711 9.500 8.693 11.414 -0.2091 -0.0709 -1.4438 23713TIP3 OH227712 5.755 1.157 4.029 0.2315 0.1459 -0.1947 23713TIP3 H127713 5.735 1.244 4.065 -0.6606 -0.1280 -0.0140 23713TIP3 H227714 5.803 1.175 3.948 1.5362 0.7899 0.6795 23714TIP3 OH227715 8.701 11.635 0.926 0.2802 -0.3608 0.1767 23714TIP3 H127716 8.621 11.595 0.958 0.2586 -0.3191 0.1747 23714TIP3 H227717 8.771 11.576 0.954 0.3012 -0.1082 0.6612 23715TIP3 OH227718 8.441 4.009 9.664 0.0820 -0.2037 0.1592 23715TIP3 H127719 8.427 3.982 9.573 -0.7055 -0.1066 0.2407 23715TIP3 H227720 8.418 3.933 9.716 -3.6231 0.9364 0.4695 23716TIP3 OH227721 11.284 4.370 8.768 -0.3699 0.3833 0.2372 23716TIP3 H127722 11.368 4.391 8.727 -0.2209 0.3765 0.5331 23716TIP3 H227723 11.227 4.345 8.696 -0.0402 0.1431 0.0581 23717TIP3 OH227724 10.814 7.045 9.677 0.3898 -0.5935 0.0379 23717TIP3 H127725 10.745 7.080 9.734 0.2230 -0.1823 -0.4065 23717TIP3 H227726 10.861 6.982 9.732 -0.0740 -0.5655 0.4769 23718TIP3 OH227727 5.988 9.822 10.724 0.1353 -0.3161 -0.3119 23718TIP3 H127728 5.952 9.890 10.781 1.3826 0.5940 -0.5846 23718TIP3 H227729 5.929 9.747 10.737 -1.6151 0.9714 -0.4503 23719TIP3 OH227730 10.723 4.551 12.195 0.2535 -0.1774 0.4726 23719TIP3 H127731 10.701 4.500 12.273 -2.9930 -0.3202 -0.3746 23719TIP3 H227732 10.702 4.494 12.122 1.9556 0.4446 -0.5623 23720TIP3 OH227733 7.650 3.577 11.384 -0.2298 -0.1400 -0.4574 23720TIP3 H127734 7.645 3.518 11.309 -0.9287 0.6720 -1.0753 23720TIP3 H227735 7.578 3.551 11.441 -0.5680 0.1422 -0.7542 23721TIP3 OH227736 10.414 2.803 10.726 -0.0411 0.1999 -0.7700 23721TIP3 H127737 10.442 2.894 10.717 -0.4482 0.7108 2.1476 23721TIP3 H227738 10.347 2.805 10.795 1.5597 -2.5332 1.0760 23722TIP3 OH227739 1.212 11.888 9.260 -0.2461 -0.7465 -0.2332 23722TIP3 H127740 1.164 11.870 9.340 -1.0386 -0.9767 -0.7496 23722TIP3 H227741 1.150 11.870 9.189 0.7999 -1.6696 -0.9480 23723TIP3 OH227742 9.287 8.729 0.705 0.4027 0.4105 0.2230 23723TIP3 H127743 9.211 8.776 0.740 -0.7578 -0.3930 -1.1255 23723TIP3 H227744 9.360 8.758 0.760 -1.0619 0.2987 2.3664 23724TIP3 OH227745 6.647 6.545 2.863 -0.4473 -0.5236 0.0447 23724TIP3 H127746 6.624 6.482 2.932 -0.8901 0.5842 0.9390 23724TIP3 H227747 6.679 6.622 2.910 -0.4069 0.1234 -1.0007 23725TIP3 OH227748 9.678 0.919 0.031 0.0759 -0.2817 0.2704 23725TIP3 H127749 9.602 0.863 0.013 -0.1529 0.2800 -0.5794 23725TIP3 H227750 9.640 1.001 0.061 0.2964 0.2737 -0.9068 23726TIP3 OH227751 2.756 9.156 3.740 -0.3208 0.1502 -0.6451 23726TIP3 H127752 2.786 9.132 3.828 -1.7765 -2.3022 -0.7190 23726TIP3 H227753 2.828 9.129 3.682 -0.9357 -2.0164 -0.4912 23727TIP3 OH227754 3.334 6.901 2.395 0.1504 0.3396 -0.0124 23727TIP3 H127755 3.399 6.954 2.347 0.9971 -1.9261 -1.5259 23727TIP3 H227756 3.383 6.864 2.468 -0.0637 0.4956 0.2105 23728TIP3 OH227757 3.227 5.619 12.404 0.2725 0.0483 -0.4472 23728TIP3 H127758 3.161 5.576 12.349 1.1112 0.5208 -1.8816 23728TIP3 H227759 3.247 5.555 12.472 -2.0546 0.1044 0.3910 23729TIP3 OH227760 9.378 2.583 1.154 0.3625 0.6642 -0.0624 23729TIP3 H127761 9.312 2.574 1.223 -1.4879 0.2921 -1.7912 23729TIP3 H227762 9.420 2.667 1.172 0.8564 0.0100 2.2195 23730TIP3 OH227763 1.194 9.526 4.940 0.2213 0.1797 -0.2832 23730TIP3 H127764 1.128 9.483 4.994 1.0147 0.1913 0.7210 23730TIP3 H227765 1.161 9.615 4.928 -0.7119 -0.2575 -1.1455 23731TIP3 OH227766 0.615 5.189 4.083 0.2282 -0.6063 1.2922 23731TIP3 H127767 0.683 5.155 4.141 0.3404 -0.3500 1.3126 23731TIP3 H227768 0.563 5.246 4.139 -1.1796 -2.2727 1.7804 23732TIP3 OH227769 7.461 6.764 9.928 -0.2236 0.0347 -0.1194 23732TIP3 H127770 7.434 6.719 10.008 -2.3756 1.0898 -0.1905 23732TIP3 H227771 7.381 6.770 9.876 0.7322 1.0381 -1.5422 23733TIP3 OH227772 7.628 2.175 11.393 0.2114 -0.3707 -0.2695 23733TIP3 H127773 7.703 2.166 11.334 -0.4238 -1.0888 -0.9942 23733TIP3 H227774 7.640 2.260 11.434 1.6394 -0.6354 -0.0673 23734TIP3 OH227775 1.615 6.534 9.793 -0.3169 -0.2649 0.6533 23734TIP3 H127776 1.532 6.556 9.750 0.5095 -0.3761 -1.0918 23734TIP3 H227777 1.673 6.607 9.770 0.3646 -0.6924 0.9894 23735TIP3 OH227778 9.399 11.830 8.480 -0.1025 0.0762 -0.5194 23735TIP3 H127779 9.398 11.918 8.442 0.7180 -0.3476 -1.5852 23735TIP3 H227780 9.329 11.831 8.545 -0.4712 1.3497 -0.9069 23736TIP3 OH227781 4.897 4.614 2.037 0.5592 0.2865 -0.3896 23736TIP3 H127782 4.837 4.596 1.965 -1.8841 0.1243 1.5735 23736TIP3 H227783 4.960 4.676 2.000 -1.4699 1.3525 -2.2972 23737TIP3 OH227784 10.416 3.570 11.497 -0.1831 -0.3006 0.9089 23737TIP3 H127785 10.386 3.632 11.564 -4.0391 0.6457 -1.3712 23737TIP3 H227786 10.354 3.497 11.503 0.6838 -1.1811 -0.3107 23738TIP3 OH227787 7.017 8.562 1.799 0.0786 0.6707 0.1505 23738TIP3 H127788 7.076 8.630 1.831 0.4665 1.2224 -1.5971 23738TIP3 H227789 7.027 8.565 1.703 -0.3104 -1.4658 -0.0060 23739TIP3 OH227790 7.404 6.901 8.910 1.0049 0.3776 -0.2401 23739TIP3 H127791 7.486 6.920 8.864 2.3500 -2.5713 0.7121 23739TIP3 H227792 7.429 6.896 9.002 -0.3208 -0.2195 0.1032 23740TIP3 OH227793 5.799 5.387 1.932 -0.4427 -0.1452 0.1137 23740TIP3 H127794 5.749 5.420 1.858 -0.6342 0.6342 0.5714 23740TIP3 H227795 5.831 5.466 1.976 1.7757 -0.6135 -0.5537 23741TIP3 OH227796 2.385 7.730 9.740 -0.3161 -0.0593 0.2380 23741TIP3 H127797 2.432 7.723 9.657 0.6702 -0.8725 0.8492 23741TIP3 H227798 2.293 7.725 9.715 -0.0160 -2.1258 -0.6730 23742TIP3 OH227799 4.728 2.656 1.288 -0.1377 0.7207 0.5668 23742TIP3 H127800 4.748 2.564 1.268 -1.0945 0.1112 2.1854 23742TIP3 H227801 4.792 2.681 1.354 0.6889 1.5246 -0.5196 23743TIP3 OH227802 11.809 0.432 12.153 -0.4252 -0.2354 0.1192 23743TIP3 H127803 11.765 0.482 12.222 -1.2553 0.5142 -0.9214 23743TIP3 H227804 11.795 0.484 12.073 0.8553 -0.8745 -0.5526 23744TIP3 OH227805 8.108 2.616 8.753 -0.0791 0.0548 0.3153 23744TIP3 H127806 8.079 2.699 8.716 -1.3285 0.0167 1.1561 23744TIP3 H227807 8.183 2.639 8.807 -0.2954 0.6173 0.3856 23745TIP3 OH227808 5.288 8.054 3.877 0.4054 0.0176 -0.5753 23745TIP3 H127809 5.254 8.039 3.964 0.0727 -1.7912 -0.9825 23745TIP3 H227810 5.217 8.097 3.830 -1.3462 -3.3091 -1.2853 23746TIP3 OH227811 0.276 1.385 11.273 -0.5146 0.3032 -0.2586 23746TIP3 H127812 0.292 1.291 11.269 -1.3212 0.0922 0.7969 23746TIP3 H227813 0.207 1.401 11.209 -1.8402 -0.2034 0.9856 23747TIP3 OH227814 2.872 4.880 0.941 -0.3695 -0.1042 -0.4240 23747TIP3 H127815 2.947 4.936 0.921 -0.2022 -0.1672 0.0167 23747TIP3 H227816 2.824 4.928 1.008 -0.0510 -0.6335 0.1921 23748TIP3 OH227817 4.676 11.592 0.485 0.7739 -0.0747 -0.3493 23748TIP3 H127818 4.626 11.573 0.405 -3.0592 -1.4046 2.1032 23748TIP3 H227819 4.626 11.662 0.528 1.1499 -1.2166 2.0888 23749TIP3 OH227820 5.474 10.128 2.588 -0.0223 -0.2518 0.4291 23749TIP3 H127821 5.477 10.187 2.663 0.0458 2.2485 -1.4255 23749TIP3 H227822 5.551 10.150 2.536 -0.1846 -1.7507 -0.5132 23750TIP3 OH227823 6.630 8.999 8.889 0.4278 -0.2964 0.8104 23750TIP3 H127824 6.611 8.999 8.795 -0.3299 -2.1119 0.9325 23750TIP3 H227825 6.717 9.039 8.896 0.7114 -0.5996 -0.7074 23751TIP3 OH227826 7.184 10.313 4.534 -0.3185 0.1390 -0.4574 23751TIP3 H127827 7.176 10.326 4.629 -1.2645 -1.3093 -0.3157 23751TIP3 H227828 7.116 10.370 4.497 -0.1092 0.5215 -0.2651 23752TIP3 OH227829 4.538 2.930 2.321 -0.6194 -0.0317 0.1367 23752TIP3 H127830 4.544 2.873 2.244 0.1544 -0.4204 0.4730 23752TIP3 H227831 4.447 2.959 2.322 -0.7746 -0.4572 -0.6163 23753TIP3 OH227832 0.921 6.188 1.118 0.1748 0.0445 -0.2738 23753TIP3 H127833 0.913 6.224 1.029 0.7106 -1.2396 -0.8584 23753TIP3 H227834 0.977 6.250 1.163 2.5397 -0.8788 -1.7820 23754TIP3 OH227835 4.027 11.579 11.815 -0.0084 -0.3206 1.0274 23754TIP3 H127836 3.958 11.535 11.866 -2.0395 -1.4176 -2.3320 23754TIP3 H227837 4.090 11.510 11.794 0.2783 -0.1081 1.1840 23755TIP3 OH227838 7.893 0.899 8.334 -1.0599 0.3564 0.4323 23755TIP3 H127839 7.980 0.877 8.367 -1.1832 0.3468 0.7496 23755TIP3 H227840 7.908 0.976 8.278 -0.7364 -0.0887 -0.1141 23756TIP3 OH227841 2.504 2.777 8.896 0.0547 0.0578 0.5643 23756TIP3 H127842 2.513 2.719 8.820 0.1673 -1.0765 1.4090 23756TIP3 H227843 2.410 2.778 8.914 0.0321 0.2951 0.4361 23757TIP3 OH227844 8.767 4.638 1.876 -0.0528 -0.0729 1.1481 23757TIP3 H127845 8.831 4.644 1.806 2.1269 -1.5215 2.8997 23757TIP3 H227846 8.752 4.729 1.902 0.0135 0.3998 -0.3355 23758TIP3 OH227847 7.674 7.208 3.304 -0.0242 0.4198 0.4870 23758TIP3 H127848 7.672 7.288 3.251 0.3545 0.8207 1.0690 23758TIP3 H227849 7.582 7.190 3.324 -0.1747 0.2426 -0.3250 23759TIP3 OH227850 9.152 11.265 0.648 -0.0215 -0.0321 -0.2832 23759TIP3 H127851 9.146 11.327 0.720 -0.5325 -0.7804 0.3410 23759TIP3 H227852 9.074 11.282 0.595 -0.4336 -0.4636 0.1693 23760TIP3 OH227853 3.595 0.938 0.580 0.0399 -0.4284 0.0781 23760TIP3 H127854 3.687 0.916 0.565 -0.4227 -2.2705 -0.3505 23760TIP3 H227855 3.547 0.868 0.535 -1.5679 0.4985 0.3053 23761TIP3 OH227856 1.328 7.646 4.031 -0.0295 -0.2951 -0.4050 23761TIP3 H127857 1.338 7.572 4.090 -1.1421 -0.6170 -0.5865 23761TIP3 H227858 1.258 7.699 4.070 -0.9308 -0.6231 -1.5098 23762TIP3 OH227859 7.400 11.719 10.932 0.3538 -0.0556 -0.2205 23762TIP3 H127860 7.325 11.660 10.941 -1.0515 1.3903 -1.6986 23762TIP3 H227861 7.465 11.668 10.884 -0.2993 -0.8553 -0.2798 23763TIP3 OH227862 5.539 2.650 10.453 1.0954 0.2775 -0.3262 23763TIP3 H127863 5.538 2.745 10.451 0.4900 0.2869 0.0898 23763TIP3 H227864 5.616 2.627 10.505 0.7413 0.5674 0.3455 23764TIP3 OH227865 2.375 5.757 2.114 -0.6305 -0.1607 0.2748 23764TIP3 H127866 2.368 5.852 2.104 -0.6963 -0.0703 1.1206 23764TIP3 H227867 2.286 5.725 2.102 -0.4408 -0.2314 -1.0649 23765TIP3 OH227868 0.584 6.185 12.990 0.1481 0.5029 0.1499 23765TIP3 H127869 0.623 6.122 12.930 2.4244 0.3597 1.6455 23765TIP3 H227870 0.560 6.259 12.935 0.3824 -0.3742 -1.1827 23766TIP3 OH227871 8.451 2.227 1.479 -0.0236 0.0017 0.1522 23766TIP3 H127872 8.526 2.275 1.444 -0.2504 0.2320 -0.0266 23766TIP3 H227873 8.452 2.246 1.573 0.8411 -0.9682 0.3564 23767TIP3 OH227874 7.076 8.042 3.366 0.1842 -0.1228 0.4383 23767TIP3 H127875 7.081 8.084 3.452 -0.0943 -0.1940 0.4890 23767TIP3 H227876 6.985 8.054 3.339 0.0103 -0.9847 0.6004 23768TIP3 OH227877 5.661 2.866 2.052 -0.1678 0.3354 0.1732 23768TIP3 H127878 5.570 2.891 2.065 -0.4360 -1.3570 1.7552 23768TIP3 H227879 5.677 2.796 2.114 2.1011 0.2680 -0.3886 23769TIP3 OH227880 0.849 1.964 3.761 0.2340 0.2147 0.3303 23769TIP3 H127881 0.889 2.051 3.760 1.7447 -0.4432 0.0402 23769TIP3 H227882 0.773 1.972 3.704 0.4650 1.3010 0.1512 23770TIP3 OH227883 10.686 1.440 3.608 0.6500 0.0013 0.0401 23770TIP3 H127884 10.648 1.433 3.520 0.0463 -1.0064 0.3736 23770TIP3 H227885 10.780 1.446 3.593 0.4605 1.6315 -0.7535 23771TIP3 OH227886 8.031 4.744 12.944 0.0426 -0.2346 -0.4610 23771TIP3 H127887 7.976 4.667 12.958 0.2605 -0.3439 -0.2068 23771TIP3 H227888 7.972 4.818 12.959 -0.0350 -0.3504 -0.1879 23772TIP3 OH227889 1.161 6.181 4.311 -0.2683 -0.2927 -0.0197 23772TIP3 H127890 1.225 6.190 4.382 -1.4207 0.2547 0.9917 23772TIP3 H227891 1.196 6.235 4.240 0.4967 -0.1802 0.4297 23773TIP3 OH227892 11.659 4.284 12.022 0.9391 -0.4024 -0.5702 23773TIP3 H127893 11.574 4.241 12.034 0.7562 0.0724 -0.0958 23773TIP3 H227894 11.711 4.221 11.973 0.5212 -0.9628 -0.3092 23774TIP3 OH227895 10.169 1.340 11.199 0.5895 -0.7194 -0.0843 23774TIP3 H127896 10.216 1.369 11.121 0.4813 -2.8282 -0.9988 23774TIP3 H227897 10.238 1.305 11.256 0.5968 0.2563 0.5231 23775TIP3 OH227898 3.343 0.955 10.202 0.2244 0.3530 -0.3670 23775TIP3 H127899 3.414 1.018 10.204 -1.2405 2.1127 -1.1072 23775TIP3 H227900 3.331 0.935 10.109 -0.4322 0.3089 -0.2766 23776TIP3 OH227901 9.120 1.073 0.833 0.8676 0.0430 -0.6961 23776TIP3 H127902 9.027 1.062 0.856 0.8874 1.3922 0.1855 23776TIP3 H227903 9.128 1.035 0.745 -0.7323 0.6717 -1.1582 23777TIP3 OH227904 6.581 8.516 10.012 0.5573 0.2596 -0.3835 23777TIP3 H127905 6.497 8.481 10.038 1.0621 0.1951 1.2545 23777TIP3 H227906 6.561 8.604 9.980 -0.3475 -0.4518 -1.8556 23778TIP3 OH227907 7.049 8.200 12.085 -0.1094 0.0487 -0.2390 23778TIP3 H127908 7.000 8.282 12.079 -1.3526 -0.4800 1.7340 23778TIP3 H227909 6.993 8.143 12.138 1.2002 -1.7155 -0.6837 23779TIP3 OH227910 5.264 5.955 2.470 0.0077 0.4028 -0.1220 23779TIP3 H127911 5.187 5.900 2.488 0.3087 -0.2019 -0.6353 23779TIP3 H227912 5.338 5.904 2.502 0.4627 -0.2974 -2.1572 23780TIP3 OH227913 11.539 9.732 12.956 0.3601 -0.3910 -0.0873 23780TIP3 H127914 11.612 9.767 13.007 0.7885 -1.4973 0.0898 23780TIP3 H227915 11.463 9.780 12.988 0.6856 -0.7524 1.3064 23781TIP3 OH227916 4.286 4.230 1.835 -0.3231 -0.0886 -0.4476 23781TIP3 H127917 4.336 4.248 1.755 -1.8180 0.5189 -1.3008 23781TIP3 H227918 4.266 4.317 1.870 -0.1073 -0.3449 0.3312 23782TIP3 OH227919 4.018 8.901 1.850 0.1849 0.0620 -0.2961 23782TIP3 H127920 4.027 8.945 1.935 1.2397 -0.4654 -0.1133 23782TIP3 H227921 3.927 8.872 1.847 0.1548 0.0068 0.6992 23783TIP3 OH227922 8.440 3.103 12.828 0.6092 -0.0867 -0.8148 23783TIP3 H127923 8.364 3.148 12.790 -1.8417 -2.1622 1.2610 23783TIP3 H227924 8.459 3.153 12.908 0.6019 -0.3302 -0.6625 23784TIP3 OH227925 3.851 0.512 3.125 -0.2126 -0.0653 -0.0176 23784TIP3 H127926 3.923 0.461 3.087 1.0739 1.7550 -0.1699 23784TIP3 H227927 3.893 0.565 3.193 -1.7232 -0.1224 1.0044 23785TIP3 OH227928 11.613 8.988 10.633 -0.3237 0.3582 -0.3508 23785TIP3 H127929 11.634 8.906 10.589 -1.9922 -0.7936 0.8551 23785TIP3 H227930 11.519 8.981 10.652 0.1006 1.1787 2.5153 23786TIP3 OH227931 4.713 1.760 8.745 0.0538 0.4782 -0.6749 23786TIP3 H127932 4.798 1.766 8.700 0.9151 -2.2420 0.3732 23786TIP3 H227933 4.671 1.683 8.706 1.1880 -2.5813 3.3929 23787TIP3 OH227934 10.546 5.329 11.409 0.2459 0.4847 -0.3917 23787TIP3 H127935 10.518 5.416 11.382 -0.1479 0.8700 1.1725 23787TIP3 H227936 10.610 5.345 11.478 0.2772 -0.4690 -0.1832 23788TIP3 OH227937 10.540 2.604 9.303 0.0309 -0.1182 0.3167 23788TIP3 H127938 10.499 2.521 9.281 -0.5061 0.4288 -0.8264 23788TIP3 H227939 10.623 2.580 9.345 -0.1838 -1.2190 0.1216 23789TIP3 OH227940 3.821 10.241 3.769 -0.3113 -0.2040 -0.3675 23789TIP3 H127941 3.726 10.252 3.774 -0.3808 -0.2740 -1.4180 23789TIP3 H227942 3.855 10.297 3.839 -1.2379 -2.2815 1.8976 23790TIP3 OH227943 0.237 11.725 9.553 0.0157 0.1167 -0.4374 23790TIP3 H127944 0.214 11.633 9.540 -0.9301 -0.0529 1.9485 23790TIP3 H227945 0.327 11.733 9.519 -0.0919 -1.5229 -1.1785 23791TIP3 OH227946 8.076 0.394 4.485 -0.5744 0.0027 0.8452 23791TIP3 H127947 8.045 0.461 4.424 -0.0520 0.7612 1.3871 23791TIP3 H227948 8.029 0.412 4.566 0.8307 0.8287 1.5135 23792TIP3 OH227949 2.218 7.837 1.465 0.1563 0.6780 0.1773 23792TIP3 H127950 2.200 7.751 1.428 0.8637 -0.1067 1.5917 23792TIP3 H227951 2.165 7.897 1.411 0.6563 -0.4443 -1.6622 23793TIP3 OH227952 10.447 7.717 12.932 -0.3730 -0.4845 -0.0909 23793TIP3 H127953 10.452 7.710 13.027 -1.3508 1.0077 0.0980 23793TIP3 H227954 10.377 7.656 12.907 -0.7330 -0.2175 0.2501 23794TIP3 OH227955 11.546 2.007 9.260 -0.0280 0.9061 0.3866 23794TIP3 H127956 11.491 2.084 9.246 -0.7436 0.6565 1.6783 23794TIP3 H227957 11.529 1.981 9.350 0.0583 -0.8800 -0.0696 23795TIP3 OH227958 4.232 6.827 10.589 0.5349 -0.4156 -0.5326 23795TIP3 H127959 4.328 6.819 10.585 0.8756 1.9967 0.9162 23795TIP3 H227960 4.214 6.843 10.681 -1.3495 -1.1994 -0.7286 23796TIP3 OH227961 2.151 1.555 9.308 0.0997 0.5335 -0.5003 23796TIP3 H127962 2.153 1.640 9.352 -0.1666 0.7345 -0.8705 23796TIP3 H227963 2.115 1.573 9.221 0.7856 0.1655 -0.8677 23797TIP3 OH227964 3.859 5.968 1.531 -0.1713 -0.0429 0.6287 23797TIP3 H127965 3.817 6.054 1.539 -0.6344 -0.3021 1.0352 23797TIP3 H227966 3.910 5.974 1.451 0.4581 0.8965 1.0780 23798TIP3 OH227967 3.636 2.938 3.755 -0.1608 0.1295 -0.2691 23798TIP3 H127968 3.714 2.893 3.722 0.7582 -0.5502 2.5423 23798TIP3 H227969 3.634 3.021 3.708 1.0899 -0.6712 -1.8299 23799TIP3 OH227970 6.106 1.610 12.432 -0.9432 -0.5510 0.3003 23799TIP3 H127971 6.095 1.661 12.513 -0.1878 -1.8798 1.2863 23799TIP3 H227972 6.200 1.612 12.416 -0.5571 -3.4305 1.6429 23800TIP3 OH227973 10.555 5.336 3.028 0.2058 -0.2120 0.1334 23800TIP3 H127974 10.551 5.417 2.977 0.4186 0.0875 0.5921 23800TIP3 H227975 10.522 5.269 2.968 -0.1261 0.2378 -0.1987 23801TIP3 OH227976 9.098 10.889 0.985 0.4349 -0.9989 -0.6796 23801TIP3 H127977 9.015 10.860 1.024 -0.4826 0.9846 -0.9994 23801TIP3 H227978 9.164 10.871 1.052 -0.8351 0.7372 1.1796 23802TIP3 OH227979 2.031 0.805 9.095 -0.2153 -0.3719 0.6098 23802TIP3 H127980 2.122 0.782 9.111 -0.3349 -1.5349 -0.2462 23802TIP3 H227981 1.981 0.729 9.123 -0.8024 -0.3231 -0.2558 23803TIP3 OH227982 5.330 11.287 1.774 -0.2650 -0.1556 -0.3293 23803TIP3 H127983 5.337 11.192 1.764 2.7617 0.0928 -1.7696 23803TIP3 H227984 5.362 11.305 1.862 -1.3554 -0.4604 0.1490 23804TIP3 OH227985 1.520 8.056 1.877 -0.2763 -0.2939 0.5070 23804TIP3 H127986 1.489 8.147 1.868 0.3940 -0.0792 0.2984 23804TIP3 H227987 1.557 8.052 1.964 -0.6718 -0.4865 0.6698 23805TIP3 OH227988 1.560 0.871 11.996 -0.3055 -0.4713 -0.0231 23805TIP3 H127989 1.635 0.834 12.043 1.6708 2.1820 -0.8090 23805TIP3 H227990 1.497 0.892 12.065 1.2113 0.4514 1.1519 23806TIP3 OH227991 10.220 3.763 2.997 -0.3163 -0.4427 0.2905 23806TIP3 H127992 10.315 3.765 2.986 -0.1743 1.7988 1.3223 23806TIP3 H227993 10.188 3.707 2.926 1.5895 0.7045 -1.5618 23807TIP3 OH227994 9.398 1.697 3.127 -0.3197 -0.7742 0.3987 23807TIP3 H127995 9.355 1.612 3.134 -0.9332 -0.3537 2.6232 23807TIP3 H227996 9.350 1.743 3.058 -0.5985 -1.8721 -0.1628 23808TIP3 OH227997 5.602 5.459 1.751 -0.3692 0.1572 0.2256 23808TIP3 H127998 5.553 5.517 1.692 -0.4284 -0.9556 -0.8357 23808TIP3 H227999 5.595 5.372 1.712 4.6925 0.2338 -1.5110 23809TIP3 OH228000 0.858 10.033 5.244 0.2511 -0.5138 -0.9445 23809TIP3 H128001 0.835 9.942 5.266 0.3217 -0.7553 -1.8252 23809TIP3 H228002 0.950 10.041 5.272 0.7477 -1.2185 -2.2952 23810TIP3 OH228003 2.348 6.971 2.039 0.3360 -0.0905 0.1825 23810TIP3 H128004 2.397 6.889 2.038 0.0807 -0.2759 -1.9633 23810TIP3 H228005 2.262 6.948 2.074 0.6663 -0.4642 0.7594 23811TIP3 OH228006 4.986 8.932 3.191 0.2964 0.2758 -0.2570 23811TIP3 H128007 4.938 8.931 3.274 0.4597 -0.2294 -0.1676 23811TIP3 H228008 5.029 9.018 3.190 1.7943 -0.4124 1.0501 23812TIP3 OH228009 6.123 11.173 3.114 0.0766 -0.2268 0.0986 23812TIP3 H128010 6.071 11.120 3.174 1.5528 -0.6388 1.0522 23812TIP3 H228011 6.211 11.138 3.121 0.7715 1.3369 -0.4350 23813TIP3 OH228012 3.103 5.454 10.270 -0.2923 0.1495 -0.6043 23813TIP3 H128013 3.082 5.523 10.333 -0.2399 -0.3424 -0.0388 23813TIP3 H228014 3.018 5.429 10.234 -0.7641 -1.6978 1.5355 23814TIP3 OH228015 2.598 9.507 1.455 0.5343 -0.5331 0.0673 23814TIP3 H128016 2.578 9.538 1.543 -0.6670 0.0017 -0.3819 23814TIP3 H228017 2.683 9.547 1.434 -0.5182 1.7372 -0.1264 23815TIP3 OH228018 0.898 8.425 2.418 0.2825 -0.6382 0.3905 23815TIP3 H128019 0.993 8.428 2.420 0.2613 0.2152 2.2825 23815TIP3 H228020 0.871 8.512 2.389 0.0643 -0.8471 -0.0510 23816TIP3 OH228021 8.414 7.783 11.635 0.0206 0.8081 0.5113 23816TIP3 H128022 8.409 7.688 11.623 0.3758 0.8098 0.3438 23816TIP3 H228023 8.474 7.796 11.708 1.2211 0.9526 -0.4744 23817TIP3 OH228024 6.054 4.316 0.327 0.1385 -0.0499 -0.1234 23817TIP3 H128025 6.133 4.365 0.352 0.1508 -0.1381 0.0129 23817TIP3 H228026 5.982 4.375 0.349 0.1758 0.1089 -0.4329 23818TIP3 OH228027 10.105 4.882 3.374 -0.5326 0.1812 0.1359 23818TIP3 H128028 10.096 4.846 3.462 2.6337 -0.7560 0.2104 23818TIP3 H228029 10.036 4.840 3.323 -0.4131 -1.7616 1.4799 23819TIP3 OH228030 4.165 1.951 11.153 -0.2225 -0.0015 -0.9156 23819TIP3 H128031 4.102 2.022 11.164 -0.3090 -0.1560 -0.3763 23819TIP3 H228032 4.117 1.872 11.178 0.8549 0.1343 2.0377 23820TIP3 OH228033 8.826 11.461 11.749 -0.3169 -0.1120 -0.2581 23820TIP3 H128034 8.804 11.531 11.687 -1.8175 -1.1434 -0.9507 23820TIP3 H228035 8.915 11.434 11.724 -1.1790 -1.0799 -2.6153 23821TIP3 OH228036 5.572 0.759 1.381 0.2904 0.1156 0.6413 23821TIP3 H128037 5.565 0.853 1.365 1.0769 -0.3101 -3.2272 23821TIP3 H228038 5.649 0.749 1.437 0.0200 1.7560 1.3530 23822TIP3 OH228039 0.909 4.634 3.076 -0.2419 0.0063 0.3241 23822TIP3 H128040 0.912 4.555 3.022 -0.1617 -0.4219 0.9402 23822TIP3 H228041 1.001 4.653 3.096 -0.3024 -0.2312 0.8575 23823TIP3 OH228042 2.776 8.962 9.434 -0.0423 0.3373 0.7103 23823TIP3 H128043 2.843 8.893 9.427 -0.5445 -0.0637 -0.3726 23823TIP3 H228044 2.747 8.959 9.525 -0.7564 -1.5668 0.4570 23824TIP3 OH228045 8.566 3.849 12.130 0.3649 0.3361 0.0466 23824TIP3 H128046 8.590 3.771 12.180 -2.1337 -0.6271 -0.1558 23824TIP3 H228047 8.612 3.838 12.046 -0.4199 -1.2803 -0.2230 23825TIP3 OH228048 10.543 6.599 10.826 0.5958 0.5513 -0.5202 23825TIP3 H128049 10.548 6.633 10.915 1.2313 2.3655 -1.2166 23825TIP3 H228050 10.608 6.528 10.825 1.2205 1.0904 0.2109 23826TIP3 OH228051 0.637 9.292 10.714 -0.0873 -0.2230 -0.0778 23826TIP3 H128052 0.595 9.206 10.703 -2.0711 0.8526 -1.5750 23826TIP3 H228053 0.637 9.330 10.627 1.3854 1.0525 0.4474 23827TIP3 OH228054 5.472 11.267 8.717 -0.6902 0.2769 -0.5085 23827TIP3 H128055 5.383 11.236 8.732 -0.6120 -0.7374 -1.9963 23827TIP3 H228056 5.515 11.195 8.671 1.6087 -0.2380 2.1271 23828TIP3 OH228057 4.140 11.097 4.459 -0.0435 0.0643 0.4922 23828TIP3 H128058 4.159 11.172 4.515 -0.5390 1.0642 -0.6311 23828TIP3 H228059 4.071 11.049 4.505 1.2380 -0.5039 1.8916 23829TIP3 OH228060 3.019 5.199 2.952 0.0529 -0.1340 -0.5206 23829TIP3 H128061 3.110 5.207 2.979 -0.4620 0.4098 1.1901 23829TIP3 H228062 3.004 5.273 2.894 0.1263 1.1128 0.9926 23830TIP3 OH228063 2.003 1.679 1.025 0.7980 -0.5750 0.0303 23830TIP3 H128064 2.005 1.747 1.092 0.7376 0.2371 -0.7749 23830TIP3 H228065 2.069 1.706 0.961 1.4507 -1.7851 0.1853 23831TIP3 OH228066 2.946 9.418 3.850 -0.1114 -0.0702 0.4684 23831TIP3 H128067 2.951 9.449 3.759 0.3579 0.9847 0.8349 23831TIP3 H228068 3.020 9.358 3.858 0.7879 0.9986 0.5483 23832TIP3 OH228069 7.917 11.106 11.842 0.6135 -0.0987 -0.6680 23832TIP3 H128070 7.928 11.196 11.875 -2.4103 -0.4373 1.6988 23832TIP3 H228071 7.964 11.052 11.906 -0.5482 -0.3805 -0.0241 23833TIP3 OH228072 6.167 0.860 12.507 0.3650 -0.2470 0.2954 23833TIP3 H128073 6.240 0.801 12.486 1.2012 0.4730 1.0605 23833TIP3 H228074 6.210 0.938 12.543 -0.8122 -0.1973 1.6886 23834TIP3 OH228075 9.884 2.042 12.670 -0.1871 -0.0088 -0.0200 23834TIP3 H128076 9.956 2.046 12.607 0.4793 0.0137 0.7234 23834TIP3 H228077 9.840 1.959 12.651 0.0907 -0.0689 -0.4150 23835TIP3 OH228078 7.024 5.870 1.932 0.3704 0.5614 0.4756 23835TIP3 H128079 6.947 5.882 1.877 -1.5818 -2.3761 2.2881 23835TIP3 H228080 6.998 5.906 2.017 1.2237 0.0864 0.9473 23836TIP3 OH228081 2.537 10.407 0.146 -0.4794 -0.7209 -0.1351 23836TIP3 H128082 2.583 10.324 0.134 -1.2820 -1.0573 -1.0321 23836TIP3 H228083 2.445 10.385 0.135 -0.6008 0.6718 -2.9740 23837TIP3 OH228084 6.257 7.899 3.960 0.1034 -0.3904 0.2469 23837TIP3 H128085 6.302 7.817 3.942 -0.5626 -0.5335 -0.7848 23837TIP3 H228086 6.246 7.940 3.875 -3.6870 -1.3873 0.0876 23838TIP3 OH228087 0.832 0.585 8.711 0.1206 0.3436 0.2125 23838TIP3 H128088 0.859 0.587 8.620 0.6886 2.1825 0.3836 23838TIP3 H228089 0.913 0.586 8.761 -0.1735 -0.9867 0.7681 23839TIP3 OH228090 7.094 8.285 4.193 -0.5898 -0.8377 -0.1813 23839TIP3 H128091 7.014 8.336 4.207 -0.6615 -1.5193 2.3170 23839TIP3 H228092 7.082 8.206 4.245 0.8143 -2.0175 -1.5305 23840TIP3 OH228093 9.145 0.801 8.102 -0.5058 -0.2756 0.4712 23840TIP3 H128094 9.204 0.741 8.148 0.5977 0.6730 0.3167 23840TIP3 H228095 9.180 0.888 8.120 -0.2530 0.1535 -1.8234 23841TIP3 OH228096 1.829 10.766 3.895 -0.6499 0.3926 0.1551 23841TIP3 H128097 1.867 10.840 3.847 1.7375 -0.5391 0.4531 23841TIP3 H228098 1.747 10.747 3.850 -2.0231 3.9548 0.8148 23842TIP3 OH228099 6.586 0.131 0.801 0.1807 -0.7230 0.0751 23842TIP3 H128100 6.662 0.137 0.860 -0.5428 -2.1902 1.2368 23842TIP3 H228101 6.541 0.215 0.812 0.3402 -0.7693 1.2537 23843TIP3 OH228102 8.427 4.568 0.973 -0.1449 0.1938 -0.1374 23843TIP3 H128103 8.514 4.530 0.984 0.7959 2.6782 2.0047 23843TIP3 H228104 8.435 4.627 0.898 0.1517 0.7132 0.2969 23844TIP3 OH228105 5.083 9.344 10.493 -0.3506 0.2989 0.8265 23844TIP3 H128106 5.079 9.429 10.449 -0.9754 -0.2576 -0.2255 23844TIP3 H228107 5.065 9.364 10.585 2.5930 1.7044 1.2175 23845TIP3 OH228108 5.359 4.272 8.726 0.5311 -0.0428 0.0948 23845TIP3 H128109 5.451 4.275 8.752 0.6135 2.6415 -0.1758 23845TIP3 H228110 5.322 4.353 8.762 -1.4445 -0.5088 -0.7770 23846TIP3 OH228111 5.830 7.335 2.488 -0.6965 0.0747 -0.1354 23846TIP3 H128112 5.848 7.331 2.394 -2.2318 1.3685 -0.5551 23846TIP3 H228113 5.770 7.410 2.497 -2.0689 -1.1497 1.6190 23847TIP3 OH228114 6.243 5.417 8.418 -0.0296 -0.0273 -0.0497 23847TIP3 H128115 6.220 5.381 8.332 -0.7987 2.0171 -0.7601 23847TIP3 H228116 6.272 5.506 8.400 0.3473 0.2607 1.7722 23848TIP3 OH228117 9.087 10.900 2.131 -0.6482 -0.3655 0.1871 23848TIP3 H128118 9.124 10.942 2.054 -1.1944 0.3863 0.3268 23848TIP3 H228119 9.162 10.857 2.174 0.3099 2.0603 1.0873 23849TIP3 OH228120 2.027 7.036 8.509 0.0137 -0.2941 -0.8297 23849TIP3 H128121 1.972 7.114 8.502 0.3025 -0.1165 -1.1258 23849TIP3 H228122 2.052 7.017 8.418 0.4836 -0.3474 -0.6867 23850TIP3 OH228123 8.589 9.144 2.723 -0.0367 -0.1964 0.0258 23850TIP3 H128124 8.555 9.087 2.791 -0.7607 -0.0937 -0.2372 23850TIP3 H228125 8.516 9.202 2.701 1.2808 2.4336 1.9123 23851TIP3 OH228126 5.679 4.974 10.870 -0.2446 -1.0363 -0.5630 23851TIP3 H128127 5.769 4.944 10.880 -0.4092 -1.3979 -0.0971 23851TIP3 H228128 5.635 4.905 10.821 0.3150 0.2824 -3.0451 23852TIP3 OH228129 10.278 5.767 2.174 -0.6400 -0.0890 0.0586 23852TIP3 H128130 10.288 5.826 2.099 0.5292 -0.0501 0.2264 23852TIP3 H228131 10.184 5.766 2.190 -1.0294 -0.7597 -1.9253 23853TIP3 OH228132 0.050 2.466 11.219 0.0671 0.4303 -0.3626 23853TIP3 H128133 0.045 2.562 11.229 -1.4085 0.2377 1.2670 23853TIP3 H228134 0.036 2.452 11.125 0.2826 1.8154 -0.6293 23854TIP3 OH228135 11.644 10.848 2.158 -0.0387 0.7978 -0.4984 23854TIP3 H128136 11.724 10.796 2.159 1.6273 3.1676 -1.3710 23854TIP3 H228137 11.622 10.861 2.250 -0.3245 -1.1188 -0.2619 23855TIP3 OH228138 1.808 9.033 11.964 -0.5825 -0.2529 0.1997 23855TIP3 H128139 1.805 8.948 11.921 1.2047 0.2598 -1.0579 23855TIP3 H228140 1.762 9.092 11.904 -1.5696 -0.2378 0.9337 23856TIP3 OH228141 10.944 7.234 12.302 0.3596 -0.4599 0.4059 23856TIP3 H128142 10.950 7.237 12.397 -0.0495 0.9430 0.4138 23856TIP3 H228143 10.922 7.324 12.277 0.3953 -0.8258 -1.0058 23857TIP3 OH228144 0.368 3.073 1.596 0.1842 -0.2667 -0.1400 23857TIP3 H128145 0.330 3.055 1.510 -0.4710 1.0016 -0.1384 23857TIP3 H228146 0.325 3.011 1.655 1.3407 -1.8155 -0.8487 23858TIP3 OH228147 5.312 4.805 11.421 0.1913 0.1068 -0.4945 23858TIP3 H128148 5.320 4.792 11.515 -0.3041 0.0232 -0.4596 23858TIP3 H228149 5.247 4.740 11.393 0.4011 0.0668 -0.9109 23859TIP3 OH228150 5.868 2.316 4.558 -0.2217 -0.2692 -0.6618 23859TIP3 H128151 5.793 2.321 4.617 -0.6798 -0.1278 -1.2521 23859TIP3 H228152 5.911 2.401 4.568 -1.0743 0.2794 -1.5453 23860TIP3 OH228153 3.317 1.249 3.234 0.0484 0.3163 0.7081 23860TIP3 H128154 3.374 1.174 3.251 0.9603 0.9319 0.4801 23860TIP3 H228155 3.373 1.310 3.184 -1.2950 0.2571 -0.9606 23861TIP3 OH228156 11.488 1.565 1.355 -0.1008 -0.4550 -0.5870 23861TIP3 H128157 11.552 1.611 1.409 -0.7422 0.3197 -0.4681 23861TIP3 H228158 11.541 1.521 1.288 0.5961 -0.3221 -0.1380 23862TIP3 OH228159 4.805 7.688 0.329 0.1218 -0.1753 -0.0088 23862TIP3 H128160 4.715 7.657 0.342 0.4265 -1.3057 -0.4337 23862TIP3 H228161 4.826 7.661 0.239 1.5333 -1.6562 0.7201 23863TIP3 OH228162 7.577 11.669 0.505 0.6000 0.4232 0.5108 23863TIP3 H128163 7.589 11.689 0.413 0.5781 1.8624 0.7913 23863TIP3 H228164 7.508 11.603 0.507 0.8201 0.1465 -0.5069 23864TIP3 OH228165 6.824 3.930 10.636 0.3187 -0.1431 -1.0911 23864TIP3 H128166 6.847 4.023 10.631 0.3550 0.0802 1.6250 23864TIP3 H228167 6.908 3.886 10.650 -0.0080 -0.0924 1.5557 23865TIP3 OH228168 9.257 10.939 3.008 0.0975 -0.1030 -0.3739 23865TIP3 H128169 9.193 10.871 3.031 -2.1217 1.6717 -0.9100 23865TIP3 H228170 9.254 11.001 3.080 3.6916 -1.4611 1.1628 23866TIP3 OH228171 7.840 9.930 8.864 -0.1440 0.1275 -0.3385 23866TIP3 H128172 7.764 9.875 8.879 -1.1802 1.5598 -0.1400 23866TIP3 H228173 7.915 9.874 8.884 -1.1910 -0.7314 1.4566 23867TIP3 OH228174 4.150 10.309 1.823 -0.8182 -0.1941 -0.0200 23867TIP3 H128175 4.103 10.393 1.816 -0.5311 -0.0334 -0.0426 23867TIP3 H228176 4.231 10.323 1.774 0.0215 0.0759 1.3926 23868TIP3 OH228177 0.867 9.294 4.359 -0.4204 -0.3922 0.0964 23868TIP3 H128178 0.826 9.214 4.393 -1.7848 -0.0809 -0.7420 23868TIP3 H228179 0.794 9.350 4.333 0.4911 1.3013 0.9844 23869TIP3 OH228180 1.309 8.524 3.171 0.5134 -0.5528 0.2823 23869TIP3 H128181 1.383 8.523 3.110 0.8662 -2.7860 0.6719 23869TIP3 H228182 1.304 8.435 3.204 -2.1258 -0.3696 0.5767 23870TIP3 OH228183 2.872 6.452 3.615 0.0621 -0.1175 0.1655 23870TIP3 H128184 2.882 6.437 3.522 -1.1330 3.2601 -0.6772 23870TIP3 H228185 2.777 6.453 3.629 0.2238 -1.3356 1.6123 23871TIP3 OH228186 2.756 0.338 0.874 0.1401 0.5304 0.5558 23871TIP3 H128187 2.840 0.297 0.895 -0.4392 -0.5691 0.8069 23871TIP3 H228188 2.710 0.344 0.958 0.8624 3.3231 0.8358 23872TIP3 OH228189 11.516 11.404 12.073 -0.7154 -0.6994 -0.0804 23872TIP3 H128190 11.465 11.381 11.996 -1.2074 2.7642 -0.9897 23872TIP3 H228191 11.458 11.383 12.147 -1.3853 -1.4562 -0.8023 23873TIP3 OH228192 6.010 0.848 4.500 0.2639 0.4352 -0.4245 23873TIP3 H128193 6.052 0.822 4.418 2.9554 -0.1408 0.9935 23873TIP3 H228194 6.058 0.800 4.567 -0.5690 2.2937 1.6288 23874TIP3 OH228195 10.640 8.090 12.706 0.4512 -0.5192 0.5727 23874TIP3 H128196 10.606 8.173 12.672 1.4525 -1.2278 -2.4950 23874TIP3 H228197 10.565 8.030 12.704 0.5606 -0.6431 -0.9142 23875TIP3 OH228198 7.132 7.980 4.127 0.0366 0.4749 0.3457 23875TIP3 H128199 7.072 8.027 4.184 0.6989 1.7432 0.0497 23875TIP3 H228200 7.219 8.008 4.155 0.4536 -0.3841 -0.0233 23876TIP3 OH228201 0.891 10.011 1.497 -0.0818 -0.2413 -1.0045 23876TIP3 H128202 0.815 9.998 1.440 -1.3116 -0.1405 0.5543 23876TIP3 H228203 0.924 9.923 1.514 -2.2994 -0.7065 1.4623 23877TIP3 OH228204 8.552 3.326 3.628 1.0533 0.1958 -0.1707 23877TIP3 H128205 8.570 3.290 3.715 0.4980 1.7807 0.6436 23877TIP3 H228206 8.557 3.250 3.570 2.1302 -0.7998 1.1246 23878TIP3 OH228207 2.858 1.302 11.185 -0.1332 -0.1114 0.1073 23878TIP3 H128208 2.861 1.225 11.128 -1.3489 -0.4063 0.4280 23878TIP3 H228209 2.848 1.266 11.273 0.1190 0.3979 0.3492 23879TIP3 OH228210 6.308 0.673 12.361 -0.1212 -0.7122 0.3163 23879TIP3 H128211 6.292 0.647 12.270 0.3385 1.7086 -0.5438 23879TIP3 H228212 6.403 0.667 12.372 -0.0190 0.3298 0.1436 23880TIP3 OH228213 8.980 1.270 0.541 0.1917 0.2280 0.7328 23880TIP3 H128214 9.022 1.348 0.506 -0.3484 -0.1090 -0.7650 23880TIP3 H228215 9.039 1.198 0.517 -0.1406 -0.0056 0.6081 23881TIP3 OH228216 3.084 9.959 9.802 -0.8402 -0.0420 -0.2201 23881TIP3 H128217 3.171 9.988 9.828 -1.0541 0.6262 -0.2300 23881TIP3 H228218 3.091 9.944 9.708 -1.0515 1.2601 -0.4693 23882TIP3 OH228219 9.383 11.153 10.727 -0.0934 -0.1032 0.2450 23882TIP3 H128220 9.347 11.127 10.812 0.6612 -0.2842 0.5126 23882TIP3 H228221 9.452 11.216 10.748 1.2698 -1.4244 -0.1028 23883TIP3 OH228222 4.099 7.728 7.810 -0.0675 -0.1932 0.4610 23883TIP3 H128223 4.096 7.642 7.852 0.5616 0.6496 2.3606 23883TIP3 H228224 4.009 7.743 7.780 -0.2656 -1.3514 0.4123 23884TIP3 OH228225 0.930 4.376 2.057 0.3675 0.2292 0.4504 23884TIP3 H128226 0.901 4.288 2.083 1.2186 -0.3972 -0.5881 23884TIP3 H228227 1.002 4.359 1.995 -0.8332 1.6103 -1.4163 23885TIP3 OH228228 8.769 11.693 12.271 -0.0905 1.0111 0.3184 23885TIP3 H128229 8.722 11.611 12.259 0.9678 0.1686 1.6666 23885TIP3 H228230 8.808 11.710 12.185 -2.5434 1.6163 -0.7754 23886TIP3 OH228231 6.915 3.934 4.726 0.1151 -0.5358 0.6612 23886TIP3 H128232 6.907 4.023 4.694 -0.9775 -0.9388 -0.2632 23886TIP3 H228233 6.845 3.925 4.791 0.6437 -0.5222 1.2378 23887TIP3 OH228234 1.900 11.371 10.195 0.2605 0.3356 0.6779 23887TIP3 H128235 1.906 11.284 10.233 1.6577 0.7006 1.3648 23887TIP3 H228236 1.824 11.411 10.237 -1.5235 -1.1064 -0.9384 23888TIP3 OH228237 7.283 1.858 3.934 -0.0554 0.1723 0.3017 23888TIP3 H128238 7.194 1.874 3.964 -0.3327 2.3128 -1.3881 23888TIP3 H228239 7.292 1.912 3.855 2.6499 -0.1645 0.2661 23889TIP3 OH228240 0.159 4.105 12.511 -0.0690 0.0455 -0.3925 23889TIP3 H128241 0.234 4.122 12.454 -1.0594 -0.0218 -1.7541 23889TIP3 H228242 0.166 4.011 12.532 1.0544 0.3538 0.7646 23890TIP3 OH228243 9.665 4.020 2.918 -0.7449 0.0224 0.0858 23890TIP3 H128244 9.710 4.078 2.858 -0.6867 0.0382 0.1442 23890TIP3 H228245 9.638 3.945 2.865 -0.1958 -0.2290 0.1537 23891TIP3 OH228246 8.301 2.985 0.093 0.4608 -0.0633 -0.1653 23891TIP3 H128247 8.267 3.074 0.097 0.1510 -0.2258 0.9939 23891TIP3 H228248 8.231 2.934 0.052 0.8773 0.3149 -1.4070 23892TIP3 OH228249 2.885 5.232 1.367 -0.2156 0.1846 0.4999 23892TIP3 H128250 2.824 5.239 1.294 -0.5069 0.9477 0.8083 23892TIP3 H228251 2.832 5.251 1.444 0.6164 1.9731 0.6845 23893TIP3 OH228252 5.449 2.467 3.528 -0.6146 0.2973 0.3121 23893TIP3 H128253 5.527 2.489 3.579 -0.1894 2.7744 -1.2165 23893TIP3 H228254 5.483 2.421 3.452 -0.7182 0.6803 0.0327 23894TIP3 OH228255 10.740 1.324 11.643 -0.0976 0.1806 0.8783 23894TIP3 H128256 10.755 1.271 11.721 -0.1705 -0.6071 0.3635 23894TIP3 H228257 10.706 1.407 11.677 1.7895 0.6164 1.8248 23895TIP3 OH228258 9.131 0.941 0.609 0.0789 -0.2608 0.5003 23895TIP3 H128259 9.143 0.848 0.631 -0.6420 -0.9339 -1.6986 23895TIP3 H228260 9.157 0.947 0.517 0.1497 1.7501 0.6159 23896TIP3 OH228261 0.587 11.331 9.658 -0.1353 -0.1150 0.1834 23896TIP3 H128262 0.550 11.262 9.604 0.7952 -0.4038 -0.0948 23896TIP3 H228263 0.592 11.294 9.746 0.6968 -0.5468 -0.0337 23897TIP3 OH228264 3.623 0.018 4.734 -0.2510 0.1324 -0.3373 23897TIP3 H128265 3.634 0.061 4.650 0.1498 1.5819 0.4389 23897TIP3 H228266 3.711 -0.006 4.761 -0.3522 -0.0886 -0.1997 23898TIP3 OH228267 6.423 4.877 1.179 0.1456 -0.5067 0.3544 23898TIP3 H128268 6.337 4.890 1.139 -0.2810 -1.2567 1.0061 23898TIP3 H228269 6.447 4.964 1.211 -0.4809 -0.3367 0.3906 23899TIP3 OH228270 8.753 2.983 2.277 0.0721 -0.4437 0.2120 23899TIP3 H128271 8.696 3.056 2.303 -1.5800 0.0166 -3.9988 23899TIP3 H228272 8.694 2.908 2.271 0.8744 -1.0853 0.1675 23900TIP3 OH228273 6.167 2.358 9.453 -0.2832 0.3592 -0.0245 23900TIP3 H128274 6.162 2.316 9.538 -1.7074 0.0127 -0.2627 23900TIP3 H228275 6.114 2.437 9.462 -0.5933 0.2248 -0.6433 23901TIP3 OH228276 11.180 8.134 9.356 -0.4500 -0.3218 -0.2443 23901TIP3 H128277 11.140 8.083 9.427 0.9347 -0.1244 0.7249 23901TIP3 H228278 11.264 8.163 9.392 0.6188 -0.7812 -2.2081 23902TIP3 OH228279 10.685 4.335 9.376 0.6720 -0.6835 0.4682 23902TIP3 H128280 10.705 4.245 9.352 -0.5494 -1.1359 1.0442 23902TIP3 H228281 10.766 4.384 9.360 1.3695 -1.8964 0.2381 23903TIP3 OH228282 10.266 5.059 10.598 -0.2291 0.6433 -0.1495 23903TIP3 H128283 10.339 5.105 10.639 -0.2528 1.9005 -1.4513 23903TIP3 H228284 10.188 5.106 10.626 -0.3764 0.4809 -0.2838 23904TIP3 OH228285 2.254 11.706 9.464 0.1346 -0.9316 -0.3606 23904TIP3 H128286 2.267 11.671 9.552 -0.4137 -0.5046 -0.1018 23904TIP3 H228287 2.340 11.739 9.438 0.3461 -1.2488 -0.0697 23905TIP3 OH228288 2.740 4.876 10.900 -0.3641 -0.1695 -0.3068 23905TIP3 H128289 2.777 4.961 10.876 -1.5403 0.3115 -0.4717 23905TIP3 H228290 2.732 4.829 10.816 -0.0007 -0.3377 -0.2514 23906TIP3 OH228291 1.874 1.569 3.624 -0.3572 -0.0354 -0.0490 23906TIP3 H128292 1.925 1.520 3.560 1.6436 0.6285 0.9152 23906TIP3 H228293 1.941 1.610 3.680 -1.9850 -0.1739 2.1242 23907TIP3 OH228294 2.178 5.117 8.573 0.0914 0.4388 -0.0871 23907TIP3 H128295 2.271 5.107 8.594 -0.1253 -1.1417 0.2104 23907TIP3 H228296 2.177 5.178 8.499 1.3271 0.8149 0.1772 23908TIP3 OH228297 8.117 10.533 4.055 0.5029 -0.0245 0.1215 23908TIP3 H128298 8.137 10.580 3.974 0.9789 -0.7964 -0.2340 23908TIP3 H228299 8.168 10.452 4.047 1.0473 0.1636 1.4785 23909TIP3 OH228300 4.023 9.556 3.290 0.0903 0.4618 0.4844 23909TIP3 H128301 3.980 9.549 3.204 -0.1056 0.4567 0.5823 23909TIP3 H228302 3.951 9.569 3.351 0.2494 0.7224 0.6177 23910TIP3 OH228303 6.082 2.870 4.049 0.2938 -0.4087 -0.1369 23910TIP3 H128304 6.114 2.787 4.012 -0.0562 -0.4873 -0.2732 23910TIP3 H228305 6.009 2.894 3.992 -0.8670 -1.0144 1.0553 23911TIP3 OH228306 9.029 1.310 12.258 -0.0458 -0.2887 -0.7775 23911TIP3 H128307 9.007 1.398 12.288 2.8504 -0.4295 2.3248 23911TIP3 H228308 8.948 1.260 12.272 -0.8822 1.2553 0.2155 23912TIP3 OH228309 2.857 7.125 2.416 -0.0216 -0.0366 0.1636 23912TIP3 H128310 2.784 7.125 2.354 -0.5093 0.1480 0.7242 23912TIP3 H228311 2.850 7.042 2.462 -0.4364 0.3679 0.8497 23913TIP3 OH228312 3.636 2.269 8.542 -0.0101 0.6810 0.3618 23913TIP3 H128313 3.640 2.332 8.614 1.8003 0.6798 0.3145 23913TIP3 H228314 3.619 2.185 8.584 1.5075 0.6013 0.8867 23914TIP3 OH228315 1.257 3.055 1.761 -0.4721 -0.0933 -0.3915 23914TIP3 H128316 1.216 3.051 1.848 -0.0081 0.3938 -0.1398 23914TIP3 H228317 1.189 3.091 1.704 -0.6211 0.0501 -0.1264 23915TIP3 OH228318 10.486 10.695 11.145 0.4539 0.3200 -0.2329 23915TIP3 H128319 10.552 10.750 11.101 -0.8990 0.5928 -2.0663 23915TIP3 H228320 10.503 10.607 11.111 0.3472 0.2658 -0.1422 23916TIP3 OH228321 3.245 1.179 2.944 0.0492 -0.1513 0.1371 23916TIP3 H128322 3.279 1.268 2.956 1.7163 -0.7011 -0.2838 23916TIP3 H228323 3.153 1.185 2.970 0.0905 1.7263 -0.0094 23917TIP3 OH228324 5.066 6.260 10.576 -0.1516 0.0288 -0.0424 23917TIP3 H128325 5.129 6.223 10.513 -1.1494 -0.6256 -0.6883 23917TIP3 H228326 5.056 6.192 10.642 0.5936 0.5580 0.6337 23918TIP3 OH228327 1.119 1.775 12.410 0.0030 -0.1599 0.5002 23918TIP3 H128328 1.136 1.809 12.498 -0.9569 -0.6848 0.8978 23918TIP3 H228329 1.127 1.680 12.418 -1.2034 -0.2936 0.2937 23919TIP3 OH228330 5.914 11.170 11.236 -0.3822 0.0378 0.3825 23919TIP3 H128331 5.852 11.145 11.167 1.8084 -2.1209 -0.9636 23919TIP3 H228332 5.989 11.205 11.188 0.8057 -0.5882 1.7215 23920TIP3 OH228333 4.163 0.398 11.724 0.3778 0.2881 -0.7231 23920TIP3 H128334 4.152 0.358 11.637 -0.5054 0.1689 -0.5731 23920TIP3 H228335 4.220 0.472 11.709 1.3258 -0.5081 -1.1683 23921TIP3 OH228336 3.437 9.397 8.658 0.0527 0.3464 -0.6635 23921TIP3 H128337 3.518 9.407 8.609 0.4801 0.6561 0.0895 23921TIP3 H228338 3.461 9.414 8.749 -1.0683 1.5940 -0.5619 23922TIP3 OH228339 4.104 6.010 3.548 -0.2196 -0.2416 -0.3545 23922TIP3 H128340 4.190 5.971 3.532 0.9344 2.3040 -0.8856 23922TIP3 H228341 4.081 6.052 3.465 -1.5885 -0.1716 0.0420 23923TIP3 OH228342 11.856 4.569 12.388 0.7006 0.0878 -0.7021 23923TIP3 H128343 11.868 4.524 12.472 1.3124 -0.4470 -1.0615 23923TIP3 H228344 11.772 4.614 12.396 0.8989 0.2958 0.3098 23924TIP3 OH228345 3.679 4.382 11.428 -0.2084 -0.2564 -0.0063 23924TIP3 H128346 3.593 4.342 11.446 0.0948 -0.9969 -0.1452 23924TIP3 H228347 3.675 4.405 11.335 0.0140 -1.0025 -0.2080 23925TIP3 OH228348 1.881 8.250 2.064 -0.5522 0.6742 0.0904 23925TIP3 H128349 1.859 8.283 1.977 1.2818 -1.3781 -1.2518 23925TIP3 H228350 1.975 8.266 2.073 -0.7479 1.1063 1.8554 23926TIP3 OH228351 10.752 10.723 1.121 0.3358 0.0765 -0.2356 23926TIP3 H128352 10.787 10.750 1.206 0.7895 2.9779 -1.2267 23926TIP3 H228353 10.813 10.761 1.057 -0.8525 -0.6808 -1.9042 23927TIP3 OH228354 1.428 9.730 10.498 -0.0545 0.5855 0.0104 23927TIP3 H128355 1.377 9.667 10.448 -1.3245 -0.1566 2.1148 23927TIP3 H228356 1.473 9.783 10.431 -0.3677 -1.3481 -1.8375 23928TIP3 OH228357 7.017 9.876 2.400 -0.5321 -0.2217 0.6541 23928TIP3 H128358 7.052 9.953 2.446 0.5409 -0.1173 -0.3199 23928TIP3 H228359 7.081 9.857 2.333 -2.1916 -0.2098 -1.0080 23929TIP3 OH228360 4.143 7.228 9.494 0.4473 0.0593 0.7556 23929TIP3 H128361 4.199 7.214 9.570 0.0637 -0.4300 0.9536 23929TIP3 H228362 4.127 7.323 9.494 2.7990 0.5160 -0.4110 23930TIP3 OH228363 4.616 11.197 3.920 -0.1604 0.2158 0.6024 23930TIP3 H128364 4.570 11.201 4.004 -0.0401 0.5786 0.6529 23930TIP3 H228365 4.563 11.250 3.861 -1.5773 -1.9761 -0.2111 23931TIP3 OH228366 0.499 0.329 0.619 -0.5867 -0.2733 -0.3352 23931TIP3 H128367 0.524 0.357 0.707 0.4652 -1.4632 -0.2171 23931TIP3 H228368 0.404 0.323 0.622 -0.5142 -1.4868 1.1306 23932TIP3 OH228369 4.070 6.223 9.726 0.0319 0.3011 0.4451 23932TIP3 H128370 4.103 6.188 9.809 -1.4725 0.6410 1.2266 23932TIP3 H228371 4.081 6.318 9.734 -2.0387 0.5232 1.1862 23933TIP3 OH228372 3.882 1.628 10.503 -0.2295 -0.3575 -0.1594 23933TIP3 H128373 3.892 1.536 10.531 -0.2928 -0.8937 -1.8040 23933TIP3 H228374 3.814 1.625 10.436 -1.7887 1.2440 1.2658 23934TIP3 OH228375 8.975 7.641 3.819 -0.4322 -0.3584 -0.0295 23934TIP3 H128376 9.019 7.562 3.789 -1.0200 0.2065 -2.6608 23934TIP3 H228377 9.036 7.681 3.881 1.8674 -0.6780 -1.9302 23935TIP3 OH228378 5.464 10.410 1.676 0.1118 0.7623 0.1165 23935TIP3 H128379 5.487 10.455 1.758 0.5833 0.7930 -0.0302 23935TIP3 H228380 5.369 10.397 1.682 0.4033 -1.0369 1.5696 23936TIP3 OH228381 3.403 8.127 0.738 -0.3312 -0.2316 0.0025 23936TIP3 H128382 3.423 8.216 0.767 -1.8637 0.7127 -1.6107 23936TIP3 H228383 3.334 8.097 0.797 -0.1876 -0.1397 0.2179 23937TIP3 OH228384 8.461 0.696 9.639 0.1911 0.0483 0.2260 23937TIP3 H128385 8.455 0.602 9.655 2.4892 -0.6990 -2.5086 23937TIP3 H228386 8.398 0.713 9.569 1.8341 -0.1401 -1.3746 23938TIP3 OH228387 7.411 10.679 1.902 -0.0083 -0.1051 -0.4974 23938TIP3 H128388 7.329 10.630 1.892 0.7069 -1.8100 1.3232 23938TIP3 H228389 7.479 10.611 1.905 1.1851 1.0987 0.6787 23939TIP3 OH228390 10.346 3.080 9.302 0.9554 0.0427 0.2791 23939TIP3 H128391 10.344 3.153 9.240 0.9907 -0.0396 0.1817 23939TIP3 H228392 10.408 3.018 9.265 2.1584 0.6777 1.1579 23940TIP3 OH228393 10.638 3.454 2.213 0.4180 0.0678 -0.6129 23940TIP3 H128394 10.632 3.359 2.224 -0.6655 -0.1883 -2.8499 23940TIP3 H228395 10.548 3.482 2.199 0.4790 1.7592 1.7088 23941TIP3 OH228396 6.719 6.376 9.818 0.3078 0.4773 -0.2448 23941TIP3 H128397 6.757 6.292 9.841 -0.1604 1.0982 3.2287 23941TIP3 H228398 6.624 6.362 9.820 0.2098 1.1647 0.9383 23942TIP3 OH228399 5.467 5.445 2.890 -0.1794 -0.2522 0.3470 23942TIP3 H128400 5.511 5.377 2.941 -2.7182 -1.7886 0.6386 23942TIP3 H228401 5.441 5.511 2.954 -1.0719 -0.9073 0.6752 23943TIP3 OH228402 3.394 0.594 4.492 -0.0255 -0.2296 0.1171 23943TIP3 H128403 3.470 0.538 4.510 0.0039 0.1240 1.1961 23943TIP3 H228404 3.369 0.573 4.402 -0.1402 -2.1271 0.5353 23944TIP3 OH228405 8.382 1.262 8.978 0.0049 0.1492 0.1780 23944TIP3 H128406 8.444 1.231 9.045 0.9835 0.7295 -0.4324 23944TIP3 H228407 8.386 1.194 8.910 -0.5490 -0.1491 0.4391 23945TIP3 OH228408 6.299 3.429 8.410 0.2746 0.3601 0.3756 23945TIP3 H128409 6.235 3.369 8.370 -0.8507 0.4940 1.8854 23945TIP3 H228410 6.288 3.511 8.362 -0.0452 0.1140 0.0241 23946TIP3 OH228411 11.171 10.512 3.219 -0.1760 0.4663 -0.7340 23946TIP3 H128412 11.153 10.580 3.284 1.0898 0.2481 -0.1308 23946TIP3 H228413 11.213 10.442 3.269 -0.2872 -0.2165 -1.5835 23947TIP3 OH228414 10.132 6.848 10.868 0.2006 0.3845 -0.2569 23947TIP3 H128415 10.094 6.783 10.808 0.1049 0.4385 -0.2536 23947TIP3 H228416 10.162 6.918 10.811 1.6004 -0.2997 -0.4036 23948TIP3 OH228417 9.246 10.142 3.132 -0.4116 -0.3513 0.3028 23948TIP3 H128418 9.187 10.080 3.089 -1.3340 0.2587 0.6476 23948TIP3 H228419 9.192 10.183 3.199 0.2459 0.6389 0.2477 23949TIP3 OH228420 4.322 2.003 0.973 -0.4746 0.7307 -0.5981 23949TIP3 H128421 4.323 2.029 0.881 0.1367 -0.8072 -1.0518 23949TIP3 H228422 4.264 1.928 0.977 1.8673 -1.1920 -0.3515 23950TIP3 OH228423 4.856 10.771 11.299 -0.0244 0.4421 0.3698 23950TIP3 H128424 4.810 10.722 11.367 -2.3911 0.5549 -1.0242 23950TIP3 H228425 4.886 10.705 11.237 1.0905 0.4349 0.8893 23951TIP3 OH228426 3.984 8.040 1.073 1.0272 0.2282 -0.4598 23951TIP3 H128427 4.073 8.051 1.107 0.9946 0.4855 -0.4593 23951TIP3 H228428 3.950 8.129 1.066 0.2109 0.0583 0.9959 23952TIP3 OH228429 7.798 1.655 4.643 -0.3562 0.0247 0.5668 23952TIP3 H128430 7.748 1.726 4.683 1.7576 0.0182 3.4845 23952TIP3 H228431 7.749 1.576 4.667 0.1986 0.1277 2.1608 23953TIP3 OH228432 8.189 5.130 3.331 -0.0051 0.2338 -0.1221 23953TIP3 H128433 8.192 5.122 3.427 -4.8369 2.2758 0.4981 23953TIP3 H228434 8.106 5.091 3.306 -0.1352 2.1163 -3.1365 23954TIP3 OH228435 5.954 2.121 8.037 -0.4674 -0.1356 -0.0938 23954TIP3 H128436 5.975 2.215 8.039 -0.8009 -0.0593 -0.2323 23954TIP3 H228437 5.888 2.110 8.106 -0.8185 -0.1745 -0.4355 23955TIP3 OH228438 3.507 10.989 1.364 0.2053 0.3282 -0.5106 23955TIP3 H128439 3.432 10.930 1.368 -0.9326 1.7407 -0.2689 23955TIP3 H228440 3.561 10.964 1.440 -1.0636 0.6367 0.5318 23956TIP3 OH228441 1.643 9.335 3.350 -0.1980 -0.0365 -0.5387 23956TIP3 H128442 1.689 9.261 3.311 -0.7355 -1.0757 0.7231 23956TIP3 H228443 1.581 9.363 3.282 1.1438 0.3473 -1.6399 23957TIP3 OH228444 9.660 10.525 3.566 -0.1678 -0.4605 -0.0267 23957TIP3 H128445 9.754 10.509 3.565 -0.1175 -0.2546 -1.5113 23957TIP3 H228446 9.620 10.439 3.559 -0.1085 -0.5668 0.8363 23958TIP3 OH228447 7.513 9.238 10.523 -0.0068 -0.0902 -0.5475 23958TIP3 H128448 7.487 9.211 10.434 0.2393 -0.9838 -0.3525 23958TIP3 H228449 7.605 9.264 10.514 0.3594 -1.2737 -0.3363 23959TIP3 OH228450 11.098 7.366 3.630 0.4158 -0.0734 0.2354 23959TIP3 H128451 11.038 7.295 3.606 0.3305 0.1093 -0.1065 23959TIP3 H228452 11.041 7.435 3.663 0.4306 0.1290 -0.1601 23960TIP3 OH228453 7.773 11.247 0.941 -0.5289 0.9316 0.8078 23960TIP3 H128454 7.774 11.323 0.998 0.8360 1.1222 0.5531 23960TIP3 H228455 7.865 11.223 0.930 -0.8963 -0.4532 0.4773 23961TIP3 OH228456 8.362 8.485 4.108 -0.0656 -0.2499 -0.1516 23961TIP3 H128457 8.350 8.423 4.036 -0.1605 -0.9005 0.4067 23961TIP3 H228458 8.416 8.437 4.171 0.0773 0.3385 0.1760 23962TIP3 OH228459 7.649 6.815 9.750 0.0527 0.0333 0.0165 23962TIP3 H128460 7.587 6.815 9.823 -2.5018 -3.1588 -1.9101 23962TIP3 H228461 7.728 6.775 9.786 0.0525 1.4330 1.7493 23963TIP3 OH228462 0.253 10.445 10.799 0.3649 -0.0560 0.0784 23963TIP3 H128463 0.159 10.446 10.780 0.4824 -0.7597 -0.5901 23963TIP3 H228464 0.268 10.527 10.846 -0.7461 -0.3494 1.0107 23964TIP3 OH228465 1.114 7.258 8.149 0.5449 -0.0484 0.3839 23964TIP3 H128466 1.195 7.229 8.191 1.4538 2.2342 0.3453 23964TIP3 H228467 1.110 7.352 8.166 -0.9382 0.3068 -1.5368 23965TIP3 OH228468 1.944 4.681 0.389 0.2223 0.2857 -0.1891 23965TIP3 H128469 1.927 4.773 0.408 -0.2253 0.3248 -0.7520 23965TIP3 H228470 1.983 4.681 0.302 -0.2566 -0.0967 -0.4062 23966TIP3 OH228471 3.938 7.574 2.605 -0.2067 0.1516 -0.4267 23966TIP3 H128472 3.949 7.480 2.617 0.3845 0.2578 -0.0655 23966TIP3 H228473 4.023 7.611 2.628 -0.5112 0.7952 -0.2974 23967TIP3 OH228474 2.217 3.552 11.832 0.4164 -0.2103 -0.0341 23967TIP3 H128475 2.172 3.597 11.760 1.0670 1.1265 0.3741 23967TIP3 H228476 2.162 3.475 11.849 -1.0463 0.7040 -0.3893 23968TIP3 OH228477 0.259 1.405 0.651 -0.2652 -0.0628 -0.5151 23968TIP3 H128478 0.236 1.496 0.671 -1.3522 -0.8102 1.9689 23968TIP3 H228479 0.305 1.411 0.568 -0.4058 2.7487 -0.5107 23969TIP3 OH228480 3.922 10.393 10.588 -0.4876 -0.4363 -0.3760 23969TIP3 H128481 3.975 10.412 10.511 -2.5038 0.1326 -1.7215 23969TIP3 H228482 3.850 10.340 10.554 -0.9858 -0.8828 1.2913 23970TIP3 OH228483 7.838 0.993 9.720 1.1285 -0.2981 0.4254 23970TIP3 H128484 7.933 0.990 9.717 1.1256 -0.0026 -0.1520 23970TIP3 H228485 7.818 1.084 9.742 0.9540 0.3403 -2.1232 23971TIP3 OH228486 5.245 1.505 12.100 0.1087 0.1343 0.2852 23971TIP3 H128487 5.155 1.474 12.089 0.5091 -0.6899 -0.9081 23971TIP3 H228488 5.240 1.599 12.084 -0.5127 0.0666 0.0400 23972TIP3 OH228489 4.725 1.761 1.113 -0.7501 0.4246 0.3642 23972TIP3 H128490 4.669 1.829 1.075 -0.1150 0.3626 -0.7189 23972TIP3 H228491 4.767 1.804 1.188 -1.4594 0.7737 0.5766 23973TIP3 OH228492 5.126 1.784 9.846 -0.3103 -0.2035 0.2237 23973TIP3 H128493 5.134 1.689 9.835 -0.1127 -0.2023 0.3551 23973TIP3 H228494 5.081 1.813 9.767 -0.0790 -0.3652 0.0285 23974TIP3 OH228495 3.438 6.386 12.709 -0.6913 0.0544 -0.4610 23974TIP3 H128496 3.411 6.357 12.796 0.2502 -0.8950 -0.4530 23974TIP3 H228497 3.431 6.481 12.711 -0.1162 0.0906 0.8625 23975TIP3 OH228498 9.458 10.065 3.307 0.6582 0.1571 -0.5814 23975TIP3 H128499 9.395 9.993 3.309 0.1994 0.5403 2.2181 23975TIP3 H228500 9.409 10.139 3.271 -0.6934 0.5098 1.7646 23976TIP3 OH228501 0.415 5.279 3.377 0.1310 0.2448 -0.3364 23976TIP3 H128502 0.339 5.238 3.335 -1.5781 2.1135 0.7508 23976TIP3 H228503 0.473 5.301 3.304 -0.1847 -1.4605 -1.1692 23977TIP3 OH228504 2.224 2.699 2.800 -0.1701 -0.3885 -0.0253 23977TIP3 H128505 2.266 2.737 2.877 -0.7720 -0.7869 0.5074 23977TIP3 H228506 2.292 2.646 2.758 0.6427 1.1180 -0.6976 23978TIP3 OH228507 3.743 5.338 3.161 0.2130 0.2381 -0.0995 23978TIP3 H128508 3.671 5.388 3.199 -0.8673 -0.6969 -0.8219 23978TIP3 H228509 3.699 5.268 3.111 1.6169 -0.1086 -0.8985 23979TIP3 OH228510 4.253 7.315 12.096 -0.3516 -0.2487 -0.3662 23979TIP3 H128511 4.255 7.261 12.016 -3.3762 -2.2299 0.7048 23979TIP3 H228512 4.169 7.362 12.091 -0.3317 0.0400 1.3501 23980TIP3 OH228513 8.884 0.713 11.746 -0.2015 0.5351 -0.4116 23980TIP3 H128514 8.866 0.772 11.673 0.8836 1.1308 -0.2237 23980TIP3 H228515 8.850 0.629 11.718 -1.4997 1.1655 -0.8196 23981TIP3 OH228516 7.696 5.164 3.259 0.5203 0.2131 0.0751 23981TIP3 H128517 7.700 5.122 3.173 1.2687 1.4191 -0.5130 23981TIP3 H228518 7.610 5.141 3.293 0.6888 -1.3004 -0.4568 23982TIP3 OH228519 6.018 3.328 12.776 0.2581 0.4180 -0.0580 23982TIP3 H128520 5.963 3.250 12.784 0.8622 -0.0582 -0.4494 23982TIP3 H228521 5.971 3.384 12.714 1.1074 -0.8044 -1.8775 23983TIP3 OH228522 8.009 11.186 1.186 -0.1740 0.0023 0.7243 23983TIP3 H128523 8.091 11.226 1.157 0.1471 0.4851 2.1952 23983TIP3 H228524 8.012 11.097 1.150 0.6609 0.2342 0.1834 23984TIP3 OH228525 9.459 6.657 0.181 -0.1600 -0.2802 -0.1240 23984TIP3 H128526 9.377 6.684 0.223 -1.2237 -1.7162 -1.1258 23984TIP3 H228527 9.523 6.654 0.251 -1.2182 -0.0574 0.8835 23985TIP3 OH228528 8.032 0.589 1.690 0.1264 0.2717 0.5179 23985TIP3 H128529 8.117 0.596 1.734 0.9478 0.1727 -0.9882 23985TIP3 H228530 8.028 0.498 1.660 0.2647 0.7168 -0.8938 23986TIP3 OH228531 11.859 4.949 3.354 0.9924 -0.5712 0.0700 23986TIP3 H128532 11.784 5.009 3.354 1.9911 0.7109 -0.1269 23986TIP3 H228533 11.857 4.909 3.442 -0.0099 -0.6991 0.0048 23987TIP3 OH228534 0.068 9.723 9.628 -0.3062 0.2817 0.2413 23987TIP3 H128535 0.059 9.629 9.611 -0.1340 0.1135 1.0678 23987TIP3 H228536 0.113 9.728 9.712 -1.8935 1.0920 1.0916 23988TIP3 OH228537 0.276 10.809 2.874 0.0226 0.7234 0.3867 23988TIP3 H128538 0.294 10.747 2.804 1.0625 1.4520 -0.0176 23988TIP3 H228539 0.189 10.843 2.853 -1.7896 -2.4264 2.0494 23989TIP3 OH228540 6.367 8.504 1.247 0.4314 -0.1016 0.2056 23989TIP3 H128541 6.431 8.467 1.187 -0.3135 -1.3747 0.1457 23989TIP3 H228542 6.418 8.545 1.316 1.2884 0.0228 -0.4879 23990TIP3 OH228543 3.286 0.363 1.025 -0.4322 -0.3554 0.8277 23990TIP3 H128544 3.190 0.367 1.027 -0.5518 -1.0169 -0.9631 23990TIP3 H228545 3.312 0.443 0.980 -0.1067 -0.0239 1.5946 23991TIP3 OH228546 0.626 0.554 1.387 0.2199 -0.2005 0.1220 23991TIP3 H128547 0.689 0.627 1.389 1.1316 -0.9781 0.5075 23991TIP3 H228548 0.557 0.584 1.327 0.6379 0.9263 0.1747 23992TIP3 OH228549 3.851 5.622 2.190 -0.4820 -0.3814 0.1817 23992TIP3 H128550 3.920 5.674 2.231 0.2986 -1.4643 0.3081 23992TIP3 H228551 3.829 5.556 2.256 -2.4892 0.6328 0.6063 23993TIP3 OH228552 9.037 0.646 1.954 -0.3587 -0.5805 -0.1028 23993TIP3 H128553 9.058 0.564 1.998 -2.8141 -1.4089 -0.2709 23993TIP3 H228554 9.087 0.644 1.873 -1.3135 -2.5716 -0.7034 23994TIP3 OH228555 10.388 9.200 0.671 0.5905 0.3154 -0.6883 23994TIP3 H128556 10.301 9.238 0.681 0.3914 -0.1308 -0.6962 23994TIP3 H228557 10.417 9.229 0.585 0.3544 0.2775 -0.7817 23995TIP3 OH228558 5.100 1.756 12.241 -0.1801 -0.0914 -0.8069 23995TIP3 H128559 5.006 1.772 12.255 -0.2387 0.7962 -2.0833 23995TIP3 H228560 5.135 1.746 12.330 -1.5578 -0.9827 -0.3263 23996TIP3 OH228561 7.814 9.646 0.833 -0.2237 0.1217 -0.3250 23996TIP3 H128562 7.844 9.642 0.742 -0.3946 -0.2290 -0.3697 23996TIP3 H228563 7.894 9.660 0.884 -0.2228 1.0929 -0.5843 23997TIP3 OH228564 5.445 1.023 2.529 -0.2441 0.0166 0.1999 23997TIP3 H128565 5.485 1.040 2.444 0.7646 0.3808 0.7394 23997TIP3 H228566 5.420 0.930 2.526 1.2257 -0.3976 0.0787 23998TIP3 OH228567 9.308 8.090 8.901 -0.5243 -0.2750 -0.4660 23998TIP3 H128568 9.288 8.107 8.993 -1.4032 -1.3056 -0.4548 23998TIP3 H228569 9.404 8.085 8.898 -0.2657 2.8046 -0.1758 23999TIP3 OH228570 2.245 6.283 0.447 0.3105 -0.5368 0.0816 23999TIP3 H128571 2.286 6.319 0.526 0.6157 0.9500 -0.7102 23999TIP3 H228572 2.152 6.308 0.455 0.4283 0.0274 -0.2283 24000TIP3 OH228573 5.175 7.561 1.233 -0.1736 0.6782 0.5960 24000TIP3 H128574 5.197 7.640 1.183 2.1715 -0.3332 -0.1338 24000TIP3 H228575 5.161 7.494 1.166 1.6514 -0.3751 1.2029 24001TIP3 OH228576 11.286 7.786 12.009 0.0473 -0.0287 0.7017 24001TIP3 H128577 11.266 7.836 11.930 -0.1174 -2.3499 -0.8448 24001TIP3 H228578 11.381 7.776 12.009 0.0584 0.0697 0.8709 24002TIP3 OH228579 11.117 10.636 2.322 0.0551 0.1945 -0.0195 24002TIP3 H128580 11.198 10.679 2.295 0.1533 0.1116 0.1406 24002TIP3 H228581 11.086 10.688 2.396 -0.3889 0.6210 -0.4957 24003TIP3 OH228582 9.457 7.803 3.438 -0.7144 0.0487 -0.5467 24003TIP3 H128583 9.362 7.790 3.432 -0.5240 -1.8580 -0.2001 24003TIP3 H228584 9.486 7.800 3.347 -0.8266 -1.1655 -0.5675 24004TIP3 OH228585 8.465 7.853 12.811 0.1918 0.1439 0.0017 24004TIP3 H128586 8.552 7.891 12.798 0.1168 -0.0978 -1.3912 24004TIP3 H228587 8.435 7.888 12.895 0.6916 2.0544 -0.5739 24005TIP3 OH228588 8.496 3.669 3.161 0.5865 -0.0885 -0.1157 24005TIP3 H128589 8.560 3.629 3.220 0.8773 -0.7890 -0.8883 24005TIP3 H228590 8.434 3.713 3.220 0.9772 -0.6003 0.7037 24006TIP3 OH228591 11.156 10.294 2.011 0.0985 0.4178 -0.8299 24006TIP3 H128592 11.186 10.268 1.924 0.3720 1.0668 -0.9372 24006TIP3 H228593 11.213 10.245 2.071 1.8193 2.0596 -1.0318 24007TIP3 OH228594 0.680 1.870 0.489 -0.0130 0.1237 0.4245 24007TIP3 H128595 0.716 1.942 0.437 0.6850 -0.7192 -0.2962 24007TIP3 H228596 0.742 1.798 0.476 -0.4015 -0.4438 1.5707 24008TIP3 OH228597 5.027 3.082 4.784 0.3156 0.2767 -0.1995 24008TIP3 H128598 4.970 3.154 4.809 1.4995 0.8328 1.0522 24008TIP3 H228599 5.093 3.122 4.728 0.5491 0.0274 -0.1063 24009TIP3 OH228600 8.126 7.203 12.518 -0.0051 -0.6095 -0.2054 24009TIP3 H128601 8.102 7.112 12.536 -3.4618 0.0356 -0.8131 24009TIP3 H228602 8.158 7.236 12.601 -0.3688 -1.9360 0.4902 24010TIP3 OH228603 3.831 7.544 1.217 -0.1197 0.3542 0.0657 24010TIP3 H128604 3.823 7.484 1.291 -1.8279 -2.0162 -1.8853 24010TIP3 H228605 3.915 7.587 1.230 0.7976 -1.8154 2.0449 24011TIP3 OH228606 2.806 10.828 5.138 0.2647 0.2023 -0.4234 24011TIP3 H128607 2.838 10.901 5.191 1.4805 0.7955 -1.8889 24011TIP3 H228608 2.880 10.804 5.083 -0.4342 -1.4971 -0.6853 24012TIP3 OH228609 5.476 5.325 8.574 -0.2485 0.2528 0.0346 24012TIP3 H128610 5.429 5.320 8.490 -1.0453 1.3319 0.3908 24012TIP3 H228611 5.516 5.412 8.574 -0.2126 0.2415 0.7518 24013TIP3 OH228612 2.014 5.566 1.541 -0.0958 -0.0341 0.4203 24013TIP3 H128613 1.959 5.627 1.491 -0.6337 0.1336 1.2081 24013TIP3 H228614 1.954 5.518 1.597 -0.0618 -3.1831 -1.9479 24014TIP3 OH228615 0.192 7.597 1.917 -0.0370 0.3696 0.5289 24014TIP3 H128616 0.135 7.526 1.945 0.4023 -0.1101 0.2296 24014TIP3 H228617 0.267 7.592 1.978 -0.3782 1.0899 1.0193 24015TIP3 OH228618 10.885 3.908 0.803 -0.0015 -0.2749 0.0937 24015TIP3 H128619 10.823 3.967 0.761 0.0922 -1.7569 -2.3099 24015TIP3 H228620 10.960 3.963 0.825 -1.5330 1.2704 1.7921 24016TIP3 OH228621 9.765 11.727 11.537 0.3538 0.0497 0.4246 24016TIP3 H128622 9.829 11.787 11.578 -2.2837 2.4369 1.4078 24016TIP3 H228623 9.720 11.781 11.472 -0.0077 -1.8572 -0.9835 24017TIP3 OH228624 7.647 5.472 4.041 -0.2685 0.4676 0.3056 24017TIP3 H128625 7.589 5.446 3.969 0.3657 -3.3192 0.9200 24017TIP3 H228626 7.605 5.435 4.119 1.8106 -0.5064 1.0346 24018TIP3 OH228627 4.828 8.635 10.562 -0.1345 0.1727 0.4357 24018TIP3 H128628 4.753 8.639 10.503 0.3889 -0.6150 -0.2877 24018TIP3 H228629 4.878 8.715 10.544 0.9160 -0.8383 -1.4177 24019TIP3 OH228630 10.072 10.646 9.775 0.6530 -0.8209 -0.1886 24019TIP3 H128631 10.137 10.578 9.791 0.1865 -0.9941 1.0936 24019TIP3 H228632 9.988 10.600 9.774 0.4089 -0.3843 -0.1123 24020TIP3 OH228633 0.172 5.396 9.746 -0.1624 0.7224 1.1286 24020TIP3 H128634 0.140 5.485 9.764 2.0142 1.7824 0.1545 24020TIP3 H228635 0.229 5.377 9.821 0.0617 0.5050 0.9015 24021TIP3 OH228636 0.211 4.418 3.034 -0.3882 0.3003 -0.3147 24021TIP3 H128637 0.247 4.338 3.072 0.0195 1.6958 2.5026 24021TIP3 H228638 0.122 4.423 3.068 -0.1792 1.3649 0.1103 24022TIP3 OH228639 11.183 5.200 9.932 0.2300 0.4802 0.0373 24022TIP3 H128640 11.234 5.249 9.996 -0.5141 -0.5810 1.5220 24022TIP3 H228641 11.208 5.237 9.847 0.6257 2.5162 0.9767 24023TIP3 OH228642 7.569 4.130 2.488 0.1204 0.1905 -0.1032 24023TIP3 H128643 7.482 4.146 2.527 0.8035 -1.1302 2.1638 24023TIP3 H228644 7.618 4.210 2.506 -0.1167 0.2659 0.2306 24024TIP3 OH228645 2.875 2.448 9.931 -0.4151 0.4324 -0.5246 24024TIP3 H128646 2.970 2.456 9.922 -0.3054 1.2857 0.9151 24024TIP3 H228647 2.856 2.357 9.910 0.8676 -0.0215 0.1671 24025TIP3 OH228648 7.553 0.751 3.360 0.4534 -0.0969 0.0762 24025TIP3 H128649 7.562 0.684 3.428 0.9471 -0.7215 -0.5894 24025TIP3 H228650 7.574 0.833 3.404 1.5106 -0.5869 0.5116 24026TIP3 OH228651 11.406 10.442 9.206 -1.3713 0.4365 0.0036 24026TIP3 H128652 11.331 10.384 9.192 -0.2020 -1.0433 -0.3784 24026TIP3 H228653 11.479 10.396 9.165 -0.4203 2.2815 -0.4647 24027TIP3 OH228654 10.306 10.236 12.128 0.1981 -0.1980 0.2196 24027TIP3 H128655 10.383 10.292 12.122 0.3317 -0.4310 -0.2989 24027TIP3 H228656 10.234 10.291 12.095 -0.0808 0.4054 1.7452 24028TIP3 OH228657 7.835 1.812 1.449 0.9217 0.2129 -0.0703 24028TIP3 H128658 7.926 1.781 1.446 0.6200 -0.7883 0.5115 24028TIP3 H228659 7.840 1.898 1.492 1.6767 0.5514 -0.8191 24029TIP3 OH228660 5.273 10.696 2.652 -0.2306 0.2592 0.0072 24029TIP3 H128661 5.290 10.755 2.577 -0.0520 0.8772 0.5231 24029TIP3 H228662 5.190 10.726 2.687 -0.5366 -0.3235 -0.2085 24030TIP3 OH228663 9.281 6.922 12.758 -0.3291 0.1055 0.0274 24030TIP3 H128664 9.309 6.844 12.709 -2.8605 -1.7497 1.2880 24030TIP3 H228665 9.254 6.888 12.844 -2.3717 2.1914 0.3119 24031TIP3 OH228666 4.643 8.990 4.693 -0.5515 -0.4816 -0.4816 24031TIP3 H128667 4.594 8.909 4.704 -1.7481 0.3130 0.2368 24031TIP3 H228668 4.716 8.966 4.636 -2.0370 -1.5998 -2.0072 24032TIP3 OH228669 7.325 3.825 3.391 -0.3396 -0.3075 -0.2565 24032TIP3 H128670 7.412 3.805 3.426 -0.6181 -0.0169 0.6221 24032TIP3 H228671 7.265 3.788 3.455 -0.8762 -0.7027 -0.9721 24033TIP3 OH228672 0.585 6.384 3.411 -1.0768 0.2125 -0.0343 24033TIP3 H128673 0.560 6.303 3.366 -0.3972 -0.5180 0.8853 24033TIP3 H228674 0.502 6.427 3.430 -1.4185 0.0579 -1.1085 24034TIP3 OH228675 7.152 0.134 2.669 -0.8000 0.2737 -0.7191 24034TIP3 H128676 7.229 0.162 2.620 0.7155 -1.2017 0.7021 24034TIP3 H228677 7.118 0.059 2.621 0.1138 -0.5691 -0.0938 24035TIP3 OH228678 9.435 9.245 11.480 0.0455 0.5020 -1.1851 24035TIP3 H128679 9.516 9.210 11.518 1.3390 -0.7308 -4.6476 24035TIP3 H228680 9.373 9.248 11.553 2.4138 -1.0808 1.0585 24036TIP3 OH228681 11.090 0.571 3.557 -0.4857 0.3944 0.1892 24036TIP3 H128682 11.107 0.665 3.562 -0.2010 0.3090 0.8865 24036TIP3 H228683 11.020 0.555 3.619 -0.9675 0.2377 -0.3845 24037TIP3 OH228684 3.398 9.633 3.405 0.1942 -0.1121 -0.9738 24037TIP3 H128685 3.438 9.708 3.362 0.1434 0.8101 0.5080 24037TIP3 H228686 3.313 9.665 3.435 -0.4632 -1.2106 -1.5778 24038TIP3 OH228687 9.200 9.292 2.918 -0.0151 0.2521 -0.1414 24038TIP3 H128688 9.238 9.255 2.997 -0.9568 0.6192 0.5071 24038TIP3 H228689 9.160 9.374 2.947 -1.4687 -0.2131 -0.7381 24039TIP3 OH228690 10.541 3.940 1.369 -0.3689 0.5593 0.2690 24039TIP3 H128691 10.473 4.003 1.393 0.0436 1.5059 -0.9456 24039TIP3 H228692 10.598 3.934 1.445 -1.3863 0.3115 1.0304 24040TIP3 OH228693 11.429 8.861 8.084 -1.0168 -0.1362 0.7872 24040TIP3 H128694 11.462 8.884 8.171 -1.0786 -0.0321 0.7839 24040TIP3 H228695 11.437 8.766 8.079 -0.5445 -0.0912 0.7123 24041TIP3 OH228696 2.722 9.133 0.970 -0.7534 0.0528 0.7177 24041TIP3 H128697 2.759 9.197 0.910 -2.4629 0.4881 0.0727 24041TIP3 H228698 2.726 9.175 1.056 -0.6790 0.5084 0.4936 24042TIP3 OH228699 8.134 0.775 0.473 0.1018 0.0182 0.3650 24042TIP3 H128700 8.154 0.715 0.401 0.1061 0.3057 0.1200 24042TIP3 H228701 8.214 0.778 0.525 0.3408 0.3465 -0.0137 24043TIP3 OH228702 11.330 10.491 1.572 0.0683 -0.4773 -0.2068 24043TIP3 H128703 11.248 10.541 1.570 0.3708 0.1855 1.5170 24043TIP3 H228704 11.319 10.423 1.506 -2.1891 -0.8768 0.4875 24044TIP3 OH228705 8.562 1.676 8.783 -0.3913 0.2914 -0.3536 24044TIP3 H128706 8.525 1.654 8.697 -0.8796 -2.1884 0.4344 24044TIP3 H228707 8.501 1.640 8.846 1.2710 -0.2425 1.0285 24045TIP3 OH228708 0.953 10.361 4.020 -0.1431 -0.6656 -0.1205 24045TIP3 H128709 0.933 10.382 3.929 -0.5101 2.5085 0.5454 24045TIP3 H228710 0.871 10.378 4.067 0.4755 -0.5881 0.9794 24046TIP3 OH228711 1.165 0.713 11.283 -0.4724 -0.2429 0.1301 24046TIP3 H128712 1.230 0.665 11.333 -0.5988 0.6098 1.1370 24046TIP3 H228713 1.086 0.712 11.338 -0.7868 0.2134 -0.2977 24047TIP3 OH228714 4.303 4.015 2.009 0.1957 0.5246 -0.1261 24047TIP3 H128715 4.281 4.079 1.941 0.5406 0.7864 0.0094 24047TIP3 H228716 4.355 4.064 2.073 -1.1131 0.5784 0.9332 24048TIP3 OH228717 6.209 1.069 8.344 -0.4794 0.4969 0.0521 24048TIP3 H128718 6.180 1.044 8.256 -2.3406 -1.2906 1.0560 24048TIP3 H228719 6.194 1.163 8.349 -0.4083 0.6150 -1.5024 24049TIP3 OH228720 0.933 4.663 0.155 -0.3385 -0.3717 -0.1064 24049TIP3 H128721 0.896 4.577 0.173 -0.7582 0.3681 3.0781 24049TIP3 H228722 0.872 4.725 0.196 0.8212 1.3574 -0.8512 24050TIP3 OH228723 0.164 9.473 11.536 -0.1964 -0.0443 0.3646 24050TIP3 H128724 0.216 9.551 11.556 -0.8371 0.1800 1.2517 24050TIP3 H228725 0.105 9.464 11.611 -1.4539 -0.2744 -0.6146 24051TIP3 OH228726 11.856 3.354 1.217 0.7612 0.1837 0.2666 24051TIP3 H128727 11.929 3.411 1.243 2.6109 -1.1872 -1.5858 24051TIP3 H228728 11.816 3.399 1.143 0.9616 0.0296 0.0630 24052TIP3 OH228729 3.505 9.813 1.071 0.0339 -0.6305 -0.2461 24052TIP3 H128730 3.443 9.883 1.051 0.7890 0.0735 -0.1595 24052TIP3 H228731 3.591 9.850 1.051 0.7209 -0.5006 2.5492 24053TIP3 OH228732 1.094 6.350 1.247 -0.3055 0.2822 0.1578 24053TIP3 H128733 1.156 6.361 1.175 0.5998 1.3794 1.0587 24053TIP3 H228734 1.131 6.403 1.318 -1.5548 -0.1797 1.1839 24054TIP3 OH228735 9.121 7.226 9.992 -0.2644 -0.2735 0.0735 24054TIP3 H128736 9.103 7.313 10.029 0.8295 -0.1268 0.2999 24054TIP3 H228737 9.139 7.242 9.899 -0.4232 -0.2980 0.0399 24055TIP3 OH228738 4.021 8.256 2.567 -0.1870 -0.0181 -0.3717 24055TIP3 H128739 3.947 8.204 2.536 0.9682 -0.6069 -2.3440 24055TIP3 H228740 4.087 8.192 2.592 -0.4817 0.4891 1.9653 24056TIP3 OH228741 6.483 4.954 2.455 -0.5736 -0.2378 -0.3902 24056TIP3 H128742 6.464 5.041 2.420 -1.3977 -0.8097 -1.4377 24056TIP3 H228743 6.462 4.895 2.383 0.1004 -1.2945 0.2669 24057TIP3 OH228744 1.012 10.210 2.241 -0.3263 0.5909 0.1748 24057TIP3 H128745 0.985 10.143 2.178 1.2032 -0.0978 0.1979 24057TIP3 H228746 1.014 10.291 2.190 0.2936 0.1545 -0.5125 24058TIP3 OH228747 11.087 6.764 2.593 0.2402 -0.1250 0.0792 24058TIP3 H128748 11.066 6.849 2.632 -1.3134 -1.1693 1.6264 24058TIP3 H228749 11.129 6.715 2.664 -0.9578 -1.4204 -0.0696 24059TIP3 OH228750 8.719 3.723 12.804 0.0301 0.0494 -0.0454 24059TIP3 H128751 8.796 3.688 12.848 0.8578 1.5354 -0.2146 24059TIP3 H228752 8.686 3.650 12.752 2.2693 -0.2522 -1.1928 24060TIP3 OH228753 5.795 10.363 12.038 -0.1891 -0.1640 -0.0117 24060TIP3 H128754 5.728 10.358 12.107 -0.5584 -1.0121 -0.4290 24060TIP3 H228755 5.877 10.378 12.086 -0.6046 0.4473 0.5316 24061TIP3 OH228756 5.050 5.022 0.469 0.6483 0.2097 0.2452 24061TIP3 H128757 5.107 5.068 0.531 1.1906 -0.5114 0.3014 24061TIP3 H228758 5.073 4.930 0.480 0.4481 0.0359 -0.7287 24062TIP3 OH228759 6.192 11.849 1.863 -0.3074 -0.5268 0.0149 24062TIP3 H128760 6.166 11.880 1.949 1.3895 2.6625 -0.4396 24062TIP3 H228761 6.277 11.807 1.877 0.5303 1.0157 -0.1458 24063TIP3 OH228762 6.922 5.509 2.127 -0.0215 -0.8546 -0.0580 24063TIP3 H128763 6.927 5.560 2.207 1.5954 -1.0879 0.0208 24063TIP3 H228764 6.828 5.496 2.112 -0.3780 0.2393 1.1086 24064TIP3 OH228765 0.656 1.550 12.361 0.1437 0.1935 0.2591 24064TIP3 H128766 0.711 1.540 12.439 2.1432 -1.4175 -1.2633 24064TIP3 H228767 0.603 1.628 12.379 0.9977 0.2399 2.9349 24065TIP3 OH228768 7.326 10.083 11.915 -0.2602 0.4034 -0.2511 24065TIP3 H128769 7.382 10.134 11.856 0.6421 0.0489 0.2784 24065TIP3 H228770 7.386 10.022 11.958 -0.8724 0.7221 1.1115 24066TIP3 OH228771 3.582 2.752 12.850 -0.2618 -0.4043 -0.8981 24066TIP3 H128772 3.596 2.689 12.780 0.2875 -0.1882 -0.9891 24066TIP3 H228773 3.670 2.768 12.886 -0.6404 -1.3209 0.5447 24067TIP3 OH228774 3.267 3.099 4.972 -0.1146 -0.0686 0.3385 24067TIP3 H128775 3.211 3.022 4.985 -0.3015 -0.1805 -0.9835 24067TIP3 H228776 3.354 3.070 5.000 -0.7241 0.2156 2.7377 24068TIP3 OH228777 2.822 0.944 12.925 0.0002 -0.2160 0.0408 24068TIP3 H128778 2.787 1.002 12.856 2.8864 0.5337 -0.9372 24068TIP3 H228779 2.806 0.992 13.006 2.2681 2.1098 -0.7324 24069TIP3 OH228780 5.603 8.400 7.978 -0.2549 0.0271 -0.2330 24069TIP3 H128781 5.660 8.389 7.902 -2.3512 0.6506 -1.9975 24069TIP3 H228782 5.605 8.314 8.021 1.8613 0.0009 -0.2980 24070TIP3 OH228783 1.103 4.802 2.100 0.0998 -0.1725 -0.1844 24070TIP3 H128784 1.052 4.780 2.178 -0.2199 0.4932 -0.2048 24070TIP3 H228785 1.094 4.724 2.044 -1.3394 0.1200 -0.4169 24071TIP3 OH228786 10.655 1.528 11.852 -0.1249 -0.2945 0.2120 24071TIP3 H128787 10.715 1.469 11.897 1.4143 -0.4235 -1.8464 24071TIP3 H228788 10.640 1.599 11.914 2.2571 -0.2171 0.8046 24072TIP3 OH228789 7.358 8.769 12.738 -0.2928 -0.9015 -0.3894 24072TIP3 H128790 7.370 8.692 12.681 -1.5271 -0.0195 -1.9236 24072TIP3 H228791 7.434 8.767 12.797 1.1595 -1.7740 -2.1795 24073TIP3 OH228792 7.727 11.608 10.349 -0.5360 0.3653 -0.0654 24073TIP3 H128793 7.742 11.582 10.258 -0.1262 -0.2660 0.1741 24073TIP3 H228794 7.702 11.527 10.393 0.0152 0.5149 0.5373 24074TIP3 OH228795 1.767 3.214 1.207 0.0395 0.2868 -0.3580 24074TIP3 H128796 1.743 3.129 1.246 0.9008 -0.4746 -1.4251 24074TIP3 H228797 1.795 3.267 1.282 3.3703 -1.7190 0.0204 24075TIP3 OH228798 9.423 7.278 12.044 0.0452 -0.0931 0.0042 24075TIP3 H128799 9.499 7.220 12.034 1.4251 1.4470 1.0136 24075TIP3 H228800 9.358 7.243 11.984 1.5955 -1.4052 -0.9936 24076TIP3 OH228801 4.143 7.293 2.236 -0.1632 -0.2870 0.1069 24076TIP3 H128802 4.202 7.227 2.198 0.2797 -0.1654 0.5663 24076TIP3 H228803 4.104 7.249 2.311 -1.2086 -0.6024 -0.5990 24077TIP3 OH228804 0.891 11.826 10.522 0.3669 0.6939 -0.2647 24077TIP3 H128805 0.947 11.892 10.563 1.0329 0.6515 -1.0774 24077TIP3 H228806 0.953 11.764 10.483 -0.2527 0.0581 -0.2578 24078TIP3 OH228807 9.410 1.953 12.060 0.0381 0.8004 -0.3650 24078TIP3 H128808 9.336 1.946 12.000 0.2528 -0.6594 -0.4809 24078TIP3 H228809 9.388 1.896 12.133 -0.2977 2.6735 1.0810 24079TIP3 OH228810 5.175 7.454 10.285 -0.2914 -0.2279 0.0470 24079TIP3 H128811 5.246 7.440 10.347 -1.4061 1.3557 1.7825 24079TIP3 H228812 5.109 7.504 10.333 -1.7938 -0.0150 -2.0394 24080TIP3 OH228813 10.989 11.256 10.577 -0.7954 -0.3223 0.0720 24080TIP3 H128814 11.054 11.191 10.549 -1.5050 -0.8651 -0.3647 24080TIP3 H228815 10.976 11.311 10.501 -2.1717 -1.3371 -0.4746 24081TIP3 OH228816 10.070 1.728 12.554 -0.2797 0.1726 -0.1696 24081TIP3 H128817 9.986 1.758 12.590 -1.1054 0.3173 -2.1057 24081TIP3 H228818 10.130 1.730 12.629 -1.9891 0.0420 1.2726 24082TIP3 OH228819 3.781 6.242 1.557 0.3677 -0.2179 -0.1269 24082TIP3 H128820 3.698 6.286 1.573 0.1637 -0.5567 -0.2390 24082TIP3 H228821 3.840 6.312 1.526 0.3848 0.1871 0.7897 24083TIP3 OH228822 0.303 -0.014 2.788 -0.0189 0.6826 0.0712 24083TIP3 H128823 0.322 0.068 2.834 1.4302 -1.1047 2.9345 24083TIP3 H228824 0.389 -0.050 2.767 -0.5166 -1.1081 0.8797 24084TIP3 OH228825 4.312 5.767 1.047 0.4654 0.3543 -0.3588 24084TIP3 H128826 4.352 5.834 1.103 1.4520 -1.3020 1.0060 24084TIP3 H228827 4.385 5.727 1.001 -0.0409 -0.1941 -0.7045 24085TIP3 OH228828 3.295 0.312 12.934 -0.1255 -0.1712 -0.3139 24085TIP3 H128829 3.345 0.389 12.960 -1.9229 0.8234 0.3495 24085TIP3 H228830 3.207 0.326 12.969 -0.4082 -2.7650 0.2636 24086TIP3 OH228831 1.173 2.901 10.695 0.4865 0.0230 0.2316 24086TIP3 H128832 1.261 2.879 10.724 0.4380 -0.2755 0.1556 24086TIP3 H228833 1.181 2.989 10.657 0.7266 0.0413 0.3217 24087TIP3 OH228834 6.888 6.944 1.555 0.8285 -0.2804 0.5932 24087TIP3 H128835 6.965 6.998 1.539 -0.3000 1.3559 0.3019 24087TIP3 H228836 6.836 6.953 1.474 0.2188 -1.1280 0.8741 24088TIP3 OH228837 11.565 1.121 3.027 -0.3499 -0.1341 0.4293 24088TIP3 H128838 11.557 1.215 3.041 -0.4286 -0.0223 -0.3108 24088TIP3 H228839 11.611 1.113 2.943 -0.9085 -0.7459 0.1673 24089TIP3 OH228840 7.417 1.737 0.188 0.0480 -0.0321 -0.0614 24089TIP3 H128841 7.494 1.701 0.144 1.3645 -0.2550 2.2723 24089TIP3 H228842 7.415 1.829 0.162 1.0290 -0.0549 -0.2562 24090TIP3 OH228843 11.457 5.185 0.242 0.2011 -0.7294 -0.1965 24090TIP3 H128844 11.468 5.092 0.265 0.5161 -0.2221 1.9048 24090TIP3 H228845 11.519 5.231 0.298 -0.0872 0.7957 -1.0809 24091TIP3 OH228846 5.856 8.649 2.750 -0.0302 0.2355 0.1171 24091TIP3 H128847 5.805 8.574 2.779 -0.0171 -0.9867 -2.7644 24091TIP3 H228848 5.799 8.725 2.765 -1.0347 -0.6137 0.7145 24092TIP3 OH228849 10.805 4.637 4.436 0.2352 0.5011 0.7591 24092TIP3 H128850 10.861 4.669 4.507 -0.3711 0.9612 1.0433 24092TIP3 H228851 10.777 4.717 4.390 1.9827 0.1452 -1.0876 24093TIP3 OH228852 2.109 8.305 9.566 -0.4080 -0.5435 -0.4184 24093TIP3 H128853 2.116 8.282 9.474 3.3676 0.5759 -0.5950 24093TIP3 H228854 2.078 8.225 9.609 -0.4510 -1.6619 -2.4258 24094TIP3 OH228855 10.093 2.245 4.132 -0.1774 0.5634 -0.0663 24094TIP3 H128856 10.080 2.248 4.227 -0.4048 -1.1950 -0.0183 24094TIP3 H228857 10.032 2.178 4.101 0.2759 0.7324 -1.3949 24095TIP3 OH228858 9.153 5.907 2.645 -0.2875 -0.0582 0.0319 24095TIP3 H128859 9.097 5.877 2.573 -2.0653 -0.1111 1.3706 24095TIP3 H228860 9.113 5.869 2.724 -1.0167 3.4839 1.5562 24096TIP3 OH228861 7.036 10.194 0.647 0.0359 0.2521 0.4174 24096TIP3 H128862 7.049 10.288 0.639 -2.7987 0.7661 0.9222 24096TIP3 H228863 7.106 10.156 0.593 -0.0814 2.6908 -1.6783 24097TIP3 OH228864 9.542 4.037 11.118 -0.3439 0.2664 -0.1755 24097TIP3 H128865 9.533 4.030 11.213 -0.2703 0.6244 -0.1416 24097TIP3 H228866 9.616 4.096 11.105 -0.1974 0.0260 -0.4566 24098TIP3 OH228867 7.173 10.161 2.928 0.4048 0.1311 -0.3801 24098TIP3 H128868 7.145 10.204 2.847 0.2628 -0.2289 -0.5226 24098TIP3 H228869 7.234 10.223 2.968 1.8403 -0.4219 -1.6228 24099TIP3 OH228870 7.476 7.206 0.029 0.3464 0.6876 -0.2312 24099TIP3 H128871 7.524 7.161 0.098 0.1780 -0.2563 -0.7115 24099TIP3 H228872 7.391 7.163 0.027 0.4973 0.4048 -1.2986 24100TIP3 OH228873 3.770 4.691 11.554 0.2460 0.4684 0.9053 24100TIP3 H128874 3.730 4.778 11.546 0.6440 0.7358 1.7450 24100TIP3 H228875 3.812 4.676 11.469 -0.6488 0.6703 0.4084 24101TIP3 OH228876 3.013 10.787 4.945 0.5389 -0.0643 -0.3354 24101TIP3 H128877 3.107 10.806 4.952 0.5059 0.5317 -1.3188 24101TIP3 H228878 3.008 10.711 4.887 0.3880 0.2133 -0.6867 24102TIP3 OH228879 6.332 3.597 10.784 -0.5152 0.2977 -0.1523 24102TIP3 H128880 6.361 3.533 10.719 0.5391 1.2543 -0.6749 24102TIP3 H228881 6.346 3.554 10.868 1.7397 0.3943 -0.4204 24103TIP3 OH228882 2.328 5.490 9.051 0.3995 -0.1903 0.3929 24103TIP3 H128883 2.277 5.570 9.065 0.4324 -0.2688 0.9954 24103TIP3 H228884 2.375 5.505 8.969 0.0782 0.2369 0.2845 24104TIP3 OH228885 9.530 1.125 11.001 -0.2654 0.4702 0.1745 24104TIP3 H128886 9.473 1.053 11.026 0.7172 -0.3396 0.1753 24104TIP3 H228887 9.595 1.130 11.071 -2.0089 3.3587 1.7295 24105TIP3 OH228888 5.167 2.410 8.986 -0.1510 0.2384 -0.6070 24105TIP3 H128889 5.125 2.488 9.020 0.2388 0.3564 -0.3875 24105TIP3 H228890 5.098 2.344 8.984 -0.5463 0.6621 -1.0498 24106TIP3 OH228891 1.295 7.453 1.604 0.1563 -0.8976 -0.2437 24106TIP3 H128892 1.314 7.541 1.572 -0.1256 -0.8083 -0.1606 24106TIP3 H228893 1.209 7.459 1.644 0.3423 -1.1011 0.1945 24107TIP3 OH228894 10.999 1.408 12.825 0.3682 0.4295 -0.7530 24107TIP3 H128895 10.969 1.336 12.770 2.3390 0.5126 -2.0260 24107TIP3 H228896 11.061 1.369 12.885 0.3403 0.8201 -0.4655 24108TIP3 OH228897 1.782 2.834 9.526 0.4936 -0.1439 -0.7138 24108TIP3 H128898 1.690 2.859 9.519 0.3940 -0.4625 -0.5800 24108TIP3 H228899 1.797 2.776 9.451 -0.2864 -2.6884 0.9505 24109TIP3 OH228900 1.636 8.437 5.009 -1.2100 -0.5496 0.2253 24109TIP3 H128901 1.727 8.416 4.988 -1.7177 -0.8057 -1.9588 24109TIP3 H228902 1.642 8.515 5.065 0.3330 0.1172 -0.8015 24110TIP3 OH228903 8.978 9.861 12.200 -0.1218 0.8231 0.0101 24110TIP3 H128904 9.068 9.875 12.230 -0.5005 1.6038 0.8424 24110TIP3 H228905 8.954 9.945 12.160 -1.0084 1.1905 1.2468 24111TIP3 OH228906 6.326 9.297 3.920 -0.8036 0.2074 0.5175 24111TIP3 H128907 6.421 9.285 3.909 -0.3715 2.6193 1.1160 24111TIP3 H228908 6.300 9.223 3.975 0.6987 -0.5934 0.2232 24112TIP3 OH228909 5.500 11.110 12.758 -0.7132 0.2479 -0.2084 24112TIP3 H128910 5.442 11.181 12.788 -0.8776 1.1059 -2.3673 24112TIP3 H228911 5.541 11.078 12.838 -1.2938 2.2066 0.9576 24113TIP3 OH228912 6.277 7.928 10.088 -0.2410 0.1825 -0.1850 24113TIP3 H128913 6.364 7.966 10.079 -0.8172 1.0491 -3.0312 24113TIP3 H228914 6.246 7.958 10.173 2.2447 -0.2874 0.9704 24114TIP3 OH228915 10.783 8.354 0.140 -0.1695 -0.1996 -0.0499 24114TIP3 H128916 10.823 8.310 0.065 -0.0682 -0.1781 -0.0086 24114TIP3 H228917 10.851 8.353 0.207 0.0474 0.5647 -0.2532 24115TIP3 OH228918 9.956 2.890 11.810 -0.5664 0.1484 0.3293 24115TIP3 H128919 9.923 2.864 11.723 -0.2643 1.6130 -0.2461 24115TIP3 H228920 10.031 2.831 11.825 -0.9921 -0.5267 -0.1183 24116TIP3 OH228921 0.552 0.701 2.799 -0.5653 0.1661 -0.3967 24116TIP3 H128922 0.529 0.791 2.777 -0.1943 0.5627 0.7326 24116TIP3 H228923 0.648 0.699 2.795 -0.5641 -0.1277 -0.2567 24117TIP3 OH228924 7.367 0.328 0.041 0.0079 -0.0988 -0.4250 24117TIP3 H128925 7.329 0.253 -0.006 0.4339 0.1343 -1.1632 24117TIP3 H228926 7.292 0.371 0.082 -0.3852 -0.3096 -0.9033 24118TIP3 OH228927 9.123 11.769 3.256 0.2386 -0.1769 0.0009 24118TIP3 H128928 9.075 11.823 3.319 -0.1257 -0.0240 -0.4078 24118TIP3 H228929 9.055 11.723 3.206 0.5382 -0.9016 0.2355 24119TIP3 OH228930 2.050 5.460 8.494 0.2366 0.5318 -0.4201 24119TIP3 H128931 2.018 5.527 8.433 1.5261 2.0221 0.4413 24119TIP3 H228932 2.112 5.408 8.443 0.6062 1.1798 -0.6454 24120TIP3 OH228933 6.029 7.358 11.541 -0.3583 0.4398 -0.8038 24120TIP3 H128934 6.031 7.452 11.523 0.1904 0.4732 -0.5663 24120TIP3 H228935 6.036 7.317 11.454 -2.0702 0.6079 -1.0543 24121TIP3 OH228936 0.295 9.009 2.857 -0.4944 0.0413 -0.0611 24121TIP3 H128937 0.354 8.934 2.872 0.9407 1.0406 -0.4957 24121TIP3 H228938 0.215 8.986 2.904 -0.9957 -2.8286 -2.0612 24122TIP3 OH228939 11.533 9.233 2.984 -0.5992 0.5975 -0.0116 24122TIP3 H128940 11.552 9.224 3.078 0.8993 -0.5714 -0.3997 24122TIP3 H228941 11.450 9.186 2.972 -0.9649 1.0168 0.7580 24123TIP3 OH228942 11.454 10.656 3.820 -0.1915 0.0883 0.3641 24123TIP3 H128943 11.421 10.708 3.746 -1.8179 -2.1252 -0.5912 24123TIP3 H228944 11.377 10.641 3.875 0.2885 -0.9563 0.7850 24124TIP3 OH228945 11.261 2.909 3.368 0.3591 -0.2672 -0.0274 24124TIP3 H128946 11.184 2.871 3.410 0.0320 -0.4788 -0.7941 24124TIP3 H228947 11.335 2.857 3.401 0.0366 -0.8331 -0.1820 24125TIP3 OH228948 1.191 11.715 11.436 -0.3524 -0.2990 0.6620 24125TIP3 H128949 1.191 11.661 11.358 0.2561 -0.4796 0.7791 24125TIP3 H228950 1.261 11.779 11.421 0.7192 -1.2028 1.6342 24126TIP3 OH228951 2.866 9.659 -0.022 0.6365 -0.0570 -0.4066 24126TIP3 H128952 2.771 9.668 -0.020 0.4073 -0.6527 -3.3296 24126TIP3 H228953 2.890 9.630 0.066 -1.7320 1.0966 0.7147 24127TIP3 OH228954 4.397 0.886 2.076 0.3788 -0.2916 -0.1963 24127TIP3 H128955 4.308 0.854 2.068 -1.0910 3.2763 -0.2266 24127TIP3 H228956 4.422 0.864 2.166 -1.3716 0.3801 0.5024 24128TIP3 OH228957 0.398 4.023 1.087 0.1765 0.1719 -0.7934 24128TIP3 H128958 0.391 4.091 1.154 1.4494 0.4800 -0.9433 24128TIP3 H228959 0.309 3.988 1.078 -0.0971 0.4316 0.7268 24129TIP3 OH228960 0.158 8.113 2.622 0.2263 -0.0510 -0.2204 24129TIP3 H128961 0.195 8.039 2.574 1.1298 0.8642 -0.9878 24129TIP3 H228962 0.207 8.114 2.704 -1.7676 -2.0191 1.1152 24130TIP3 OH228963 3.443 1.224 8.317 -0.1233 -0.1488 -0.2950 24130TIP3 H128964 3.469 1.313 8.294 -0.2738 -0.3334 -1.2306 24130TIP3 H228965 3.349 1.221 8.298 -1.2947 0.8864 4.2215 24131TIP3 OH228966 7.110 8.125 12.982 0.2728 -0.3424 0.0433 24131TIP3 H128967 7.072 8.113 13.069 3.4186 -0.2434 1.5933 24131TIP3 H228968 7.100 8.040 12.940 -0.4108 -0.7027 0.8895 24132TIP3 OH228969 0.761 5.143 12.049 -0.7039 0.2685 0.5926 24132TIP3 H128970 0.825 5.213 12.063 -0.4541 -0.0454 1.0795 24132TIP3 H228971 0.717 5.165 11.967 -1.1075 1.3648 1.0888 24133TIP3 OH228972 1.566 8.264 4.210 0.0700 -0.0245 0.2654 24133TIP3 H128973 1.572 8.357 4.231 0.7700 -0.0082 -0.0020 24133TIP3 H228974 1.610 8.254 4.126 0.3778 -0.6592 0.4877 24134TIP3 OH228975 9.389 6.997 3.465 -0.2933 -0.0480 0.6382 24134TIP3 H128976 9.429 7.023 3.548 0.8657 -0.4711 0.2267 24134TIP3 H228977 9.310 7.050 3.459 0.2382 0.8657 1.4350 24135TIP3 OH228978 3.039 9.904 10.158 -0.0238 0.3519 0.2457 24135TIP3 H128979 3.133 9.915 10.146 -0.1583 0.7709 -0.4511 24135TIP3 H228980 3.002 9.991 10.145 -0.9231 -0.4414 -3.6557 24136TIP3 OH228981 7.176 4.410 11.946 -0.1253 -0.0200 0.0685 24136TIP3 H128982 7.170 4.355 12.024 0.4246 -0.4958 -0.2102 24136TIP3 H228983 7.129 4.361 11.878 0.3440 -0.1524 -0.1734 24137TIP3 OH228984 3.580 10.792 3.476 0.4867 -0.6167 -0.1235 24137TIP3 H128985 3.552 10.704 3.452 2.0709 -1.0790 -0.3923 24137TIP3 H228986 3.667 10.801 3.438 -0.5460 1.9667 -2.1398 24138TIP3 OH228987 6.253 7.259 10.725 -0.2522 0.2658 -0.0859 24138TIP3 H128988 6.219 7.309 10.651 0.7061 -1.0930 -1.4945 24138TIP3 H228989 6.254 7.322 10.797 0.8116 2.2826 -1.7402 24139TIP3 OH228990 1.006 8.580 11.626 -0.6851 -0.0860 -0.1956 24139TIP3 H128991 0.966 8.623 11.702 1.5633 0.9103 0.5311 24139TIP3 H228992 1.070 8.644 11.594 1.4584 -2.1158 -0.2394 24140TIP3 OH228993 0.923 3.846 10.272 -0.3757 0.5405 -0.1790 24140TIP3 H128994 0.844 3.805 10.235 -0.6307 0.9193 -0.0496 24140TIP3 H228995 0.952 3.785 10.340 -1.1423 0.8953 0.4773 24141TIP3 OH228996 2.710 3.354 8.248 0.0774 0.0546 -0.1861 24141TIP3 H128997 2.678 3.307 8.170 -1.3644 1.4618 -0.5183 24141TIP3 H228998 2.805 3.358 8.237 -0.0406 -0.3738 -1.5313 24142TIP3 OH228999 6.069 11.244 4.059 0.4405 -0.2011 0.5922 24142TIP3 H129000 5.985 11.289 4.069 1.6608 2.4331 -0.0434 24142TIP3 H229001 6.074 11.185 4.134 -0.6889 1.7860 2.3586 24143TIP3 OH229002 11.822 2.470 9.351 0.0872 0.2467 0.4997 24143TIP3 H129003 11.889 2.417 9.394 0.1770 -1.4805 -1.6057 24143TIP3 H229004 11.744 2.415 9.351 0.2050 -0.0317 -1.8072 24144TIP3 OH229005 10.434 6.067 9.071 -0.1800 0.0098 0.6495 24144TIP3 H129006 10.393 6.025 8.996 -0.2871 0.8117 0.2527 24144TIP3 H229007 10.381 6.145 9.088 1.4049 1.3548 -0.1960 24145TIP3 OH229008 0.923 2.693 10.914 -0.3985 0.7109 0.3206 24145TIP3 H129009 0.851 2.751 10.890 1.4875 2.5516 -1.2656 24145TIP3 H229010 0.981 2.747 10.968 -0.0975 -0.6960 1.4676 24146TIP3 OH229011 11.207 6.067 0.225 0.3300 0.0022 -0.1322 24146TIP3 H129012 11.199 6.002 0.294 -0.5493 -1.4185 -1.5019 24146TIP3 H229013 11.123 6.113 0.225 -0.4819 -1.3933 -1.5358 24147TIP3 OH229014 8.324 7.438 1.018 -0.1935 0.2060 -0.1102 24147TIP3 H129015 8.330 7.447 0.923 1.3203 -0.1928 -0.0771 24147TIP3 H229016 8.330 7.527 1.051 -0.5429 0.3312 -0.3780 24148TIP3 OH229017 0.655 5.058 3.218 -0.2306 0.2469 -0.8359 24148TIP3 H129018 0.710 5.125 3.257 2.5835 -3.1168 1.5740 24148TIP3 H229019 0.690 5.046 3.130 1.9719 -0.6968 0.1002 24149TIP3 OH229020 0.115 0.872 1.594 0.6275 0.2598 -0.2030 24149TIP3 H129021 0.153 0.954 1.625 1.9138 -0.7451 0.9915 24149TIP3 H229022 0.036 0.899 1.547 -0.5403 2.0290 2.5291 24150TIP3 OH229023 2.035 8.671 0.528 0.2082 -0.9910 -0.2648 24150TIP3 H129024 2.014 8.578 0.529 0.2682 -1.0053 -0.2563 24150TIP3 H229025 2.128 8.674 0.551 0.5156 -1.0167 -1.4340 24151TIP3 OH229026 2.387 2.332 1.408 0.0814 -0.0494 -0.2014 24151TIP3 H129027 2.325 2.397 1.442 -0.6275 -0.5669 -0.4786 24151TIP3 H229028 2.469 2.352 1.453 -0.7103 -0.4214 1.4959 24152TIP3 OH229029 2.333 4.125 11.391 -0.0979 0.2505 0.2159 24152TIP3 H129030 2.319 4.034 11.366 -0.4195 0.1777 0.6543 24152TIP3 H229031 2.404 4.123 11.454 0.0720 0.3315 0.0276 24153TIP3 OH229032 0.178 7.483 0.303 -0.0902 0.1511 -0.6177 24153TIP3 H129033 0.108 7.519 0.357 0.6084 -0.6143 0.8301 24153TIP3 H229034 0.218 7.560 0.262 0.8059 1.0034 1.7316 24154TIP3 OH229035 11.069 5.607 8.593 0.4965 0.4653 0.1282 24154TIP3 H129036 11.119 5.534 8.555 0.3250 0.4398 -0.0498 24154TIP3 H229037 10.979 5.575 8.594 0.3584 0.8320 -0.3309 24155TIP3 OH229038 11.544 6.169 3.999 0.2543 0.6306 -0.1917 24155TIP3 H129039 11.619 6.209 3.956 0.8831 0.4128 0.6829 24155TIP3 H229040 11.544 6.078 3.968 0.9513 0.3629 0.5689 24156TIP3 OH229041 0.556 8.091 2.323 0.5863 0.1121 -0.0182 24156TIP3 H129042 0.650 8.107 2.320 0.7412 -0.8048 -0.1571 24156TIP3 H229043 0.520 8.144 2.252 1.1133 -0.2936 -0.5900 24157TIP3 OH229044 9.902 8.378 1.653 -0.7369 0.1114 -0.2837 24157TIP3 H129045 9.812 8.378 1.683 -1.0489 0.2817 -1.1790 24157TIP3 H229046 9.948 8.439 1.711 -1.9428 2.7217 -1.9238 24158TIP3 OH229047 11.726 0.621 2.643 0.1408 0.8282 -0.0891 24158TIP3 H129048 11.742 0.678 2.718 -0.7039 -0.7126 1.3392 24158TIP3 H229049 11.638 0.642 2.614 -0.3123 0.0334 0.6723 24159TIP3 OH229050 4.068 0.664 9.505 -0.5089 -0.1567 -0.2642 24159TIP3 H129051 4.027 0.603 9.566 0.3926 -0.2503 0.2611 24159TIP3 H229052 4.015 0.657 9.426 -0.8000 -1.1397 -0.0016 24160TIP3 OH229053 4.405 4.172 4.530 -0.0432 0.2006 -0.0453 24160TIP3 H129054 4.417 4.135 4.443 -1.1135 0.5909 -0.3757 24160TIP3 H229055 4.312 4.160 4.548 -0.3521 2.3406 0.0085 24161TIP3 OH229056 5.874 1.922 3.710 -0.3670 0.2034 0.1171 24161TIP3 H129057 5.923 1.876 3.778 0.9830 1.4788 0.0516 24161TIP3 H229058 5.785 1.889 3.719 0.1544 -0.9770 1.3180 24162TIP3 OH229059 7.800 11.086 0.721 0.1508 -0.2343 0.3417 24162TIP3 H129060 7.890 11.114 0.737 0.4948 -1.1735 0.1385 24162TIP3 H229061 7.749 11.132 0.787 0.8804 -0.2613 0.9451 24163TIP3 OH229062 11.064 2.689 12.635 -0.0643 -0.3193 0.2519 24163TIP3 H129063 11.081 2.619 12.572 -0.6453 0.7552 -1.1181 24163TIP3 H229064 11.028 2.761 12.584 0.5920 1.0419 1.6117 24164TIP3 OH229065 0.375 2.226 0.063 0.3773 0.2314 -0.0803 24164TIP3 H129066 0.422 2.296 0.108 1.5059 -0.4067 -0.2101 24164TIP3 H229067 0.316 2.190 0.129 1.6925 -0.4088 0.7994 24165TIP3 OH229068 7.960 4.729 9.957 0.1635 0.2216 0.2610 24165TIP3 H129069 8.053 4.718 9.937 0.0663 -0.5207 0.1888 24165TIP3 H229070 7.921 4.757 9.874 0.1798 -0.3414 0.0619 24166TIP3 OH229071 7.390 4.499 1.565 -0.8206 -0.0291 -0.0419 24166TIP3 H129072 7.442 4.470 1.640 -0.4529 -0.1972 -0.3546 24166TIP3 H229073 7.450 4.556 1.516 -0.8360 -0.4506 -0.5597 24167TIP3 OH229074 4.825 8.872 11.682 0.0333 0.5653 -0.4297 24167TIP3 H129075 4.855 8.786 11.711 -2.4519 0.6705 2.9978 24167TIP3 H229076 4.856 8.932 11.750 -1.4111 1.7905 -0.8088 24168TIP3 OH229077 10.303 5.223 0.393 0.5880 -0.2065 -0.1144 24168TIP3 H129078 10.368 5.276 0.348 -1.3623 1.6568 -0.9175 24168TIP3 H229079 10.315 5.245 0.486 0.0406 1.4579 -0.4024 24169TIP3 OH229080 7.157 0.279 1.408 0.2927 0.0504 0.1660 24169TIP3 H129081 7.103 0.234 1.473 -0.9785 -0.2376 -1.0559 24169TIP3 H229082 7.160 0.370 1.438 -0.1251 -0.1163 0.7256 24170TIP3 OH229083 4.139 0.205 11.206 -0.0205 -0.2763 0.2432 24170TIP3 H129084 4.072 0.152 11.163 -0.7770 1.4058 -0.7546 24170TIP3 H229085 4.191 0.242 11.134 -0.3811 1.4219 0.8092 24171TIP3 OH229086 1.493 10.915 2.158 0.7750 0.2262 0.3744 24171TIP3 H129087 1.441 10.913 2.078 0.7303 -0.7581 0.4143 24171TIP3 H229088 1.584 10.919 2.127 0.7464 0.1095 0.2714 24172TIP3 OH229089 11.315 6.687 9.377 0.2093 -0.1624 -0.6527 24172TIP3 H129090 11.388 6.625 9.386 -0.5732 -1.3069 -1.7189 24172TIP3 H229091 11.353 6.763 9.334 1.3192 0.3830 1.1986 24173TIP3 OH229092 10.807 2.366 1.943 0.7776 0.1939 -0.3973 24173TIP3 H129093 10.852 2.403 2.018 0.7910 0.0135 -0.3141 24173TIP3 H229094 10.793 2.274 1.966 -1.0927 0.6053 0.2871 24174TIP3 OH229095 1.489 10.138 4.879 -0.5768 0.4563 0.2181 24174TIP3 H129096 1.510 10.195 4.953 -0.3715 -0.7579 1.1322 24174TIP3 H229097 1.399 10.111 4.895 -0.6043 0.3669 -0.0897 24175TIP3 OH229098 3.489 11.201 10.799 0.6293 0.1305 0.7484 24175TIP3 H129099 3.503 11.292 10.772 3.7309 -0.4308 0.0819 24175TIP3 H229100 3.526 11.198 10.888 1.3385 -0.6307 0.4369 24176TIP3 OH229101 3.546 3.908 1.894 0.5172 0.2357 0.0626 24176TIP3 H129102 3.584 3.996 1.891 0.2255 0.3837 0.6074 24176TIP3 H229103 3.580 3.871 1.976 1.7415 -0.6664 -0.8191 24177TIP3 OH229104 3.725 11.226 3.729 0.7667 -0.3750 -0.6316 24177TIP3 H129105 3.706 11.141 3.689 -0.6100 -0.5139 0.2482 24177TIP3 H229106 3.775 11.204 3.808 1.2282 -0.2918 -0.8988 24178TIP3 OH229107 8.656 4.413 4.797 -0.5648 0.1415 0.7519 24178TIP3 H129108 8.681 4.378 4.882 2.6935 0.7358 0.1749 24178TIP3 H229109 8.737 4.450 4.761 -2.2194 1.6356 -1.8024 24179TIP3 OH229110 2.053 3.809 2.242 0.2863 -0.0483 -0.1826 24179TIP3 H129111 2.061 3.812 2.338 -0.2708 -3.9093 0.1368 24179TIP3 H229112 1.959 3.817 2.225 0.3840 0.6304 -0.4351 24180TIP3 OH229113 10.390 0.182 1.441 0.0930 0.0708 0.1792 24180TIP3 H129114 10.410 0.255 1.501 1.1376 0.8655 -1.0793 24180TIP3 H229115 10.355 0.114 1.498 0.8871 0.8512 1.6828 24181TIP3 OH229116 8.881 6.848 2.904 -0.0007 -0.7687 0.0959 24181TIP3 H129117 8.823 6.837 2.829 -0.3751 -1.0291 0.4215 24181TIP3 H229118 8.969 6.829 2.870 -0.3153 -2.2003 0.0298 24182TIP3 OH229119 7.744 0.442 11.829 0.0796 -0.4892 0.4353 24182TIP3 H129120 7.756 0.522 11.880 -0.8252 1.0770 -1.6318 24182TIP3 H229121 7.672 0.462 11.770 -1.1672 -3.3952 0.7998 24183TIP3 OH229122 7.398 1.312 10.037 -0.4651 -0.2962 -0.6471 24183TIP3 H129123 7.491 1.334 10.026 -0.4585 0.9473 1.3920 24183TIP3 H229124 7.356 1.351 9.961 0.6827 -1.0538 -1.7186 24184TIP3 OH229125 1.796 8.758 11.903 -0.0215 0.1854 -0.1920 24184TIP3 H129126 1.798 8.715 11.988 2.7895 -1.2907 -0.8799 24184TIP3 H229127 1.711 8.733 11.866 -0.4104 -0.8766 1.3236 24185TIP3 OH229128 2.554 1.515 10.662 -0.7659 -0.3743 -0.0823 24185TIP3 H129129 2.647 1.530 10.652 -0.6505 -1.0502 -0.1037 24185TIP3 H229130 2.517 1.601 10.680 -0.0448 -0.1969 0.6326 24186TIP3 OH229131 3.490 8.271 2.925 0.9555 0.1951 -0.1364 24186TIP3 H129132 3.542 8.206 2.877 -1.1562 -1.8765 0.1983 24186TIP3 H229133 3.451 8.325 2.856 -0.9773 -1.9006 -0.7890 24187TIP3 OH229134 5.076 9.188 3.228 -0.1242 -0.1772 0.0201 24187TIP3 H129135 5.156 9.209 3.179 -0.6618 -0.6092 -1.0895 24187TIP3 H229136 5.074 9.252 3.299 0.2294 1.0629 -1.0363 24188TIP3 OH229137 3.718 1.310 3.512 -0.5129 -0.5579 0.2113 24188TIP3 H129138 3.709 1.320 3.417 -1.9717 4.1729 0.5525 24188TIP3 H229139 3.629 1.313 3.545 0.0479 0.1889 1.7617 24189TIP3 OH229140 0.366 6.734 11.855 0.1190 -0.5150 0.1391 24189TIP3 H129141 0.430 6.804 11.866 0.6175 -0.9716 0.1806 24189TIP3 H229142 0.392 6.668 11.918 0.8782 -1.6258 -1.2770 24190TIP3 OH229143 2.461 4.233 1.752 -0.4962 -0.2757 -0.5653 24190TIP3 H129144 2.516 4.185 1.814 -1.8421 -0.4914 0.4950 24190TIP3 H229145 2.441 4.315 1.797 -1.0610 -0.2107 -0.9316 24191TIP3 OH229146 0.944 9.456 8.051 0.1444 -0.0366 0.0351 24191TIP3 H129147 1.016 9.480 8.108 -1.5713 2.4372 1.3382 24191TIP3 H229148 0.903 9.381 8.094 -0.4039 1.0500 1.4618 24192TIP3 OH229149 0.179 2.575 1.613 -0.0363 0.4691 0.3616 24192TIP3 H129150 0.186 2.545 1.523 -0.0245 0.3809 0.3917 24192TIP3 H229151 0.101 2.630 1.615 -0.6876 -0.4508 0.5565 24193TIP3 OH229152 3.078 2.959 2.980 0.2785 0.0887 -0.3356 24193TIP3 H129153 3.016 2.985 3.049 0.7071 0.9497 -0.2592 24193TIP3 H229154 3.135 2.895 3.021 0.4995 0.5627 0.1019 24194TIP3 OH229155 3.170 9.081 10.585 0.3079 -0.4355 -0.3337 24194TIP3 H129156 3.075 9.082 10.601 0.2302 -1.3127 -0.6516 24194TIP3 H229157 3.198 9.170 10.601 -0.6661 -0.0405 -0.7358 24195TIP3 OH229158 6.994 0.634 7.859 -0.2637 0.2570 0.4753 24195TIP3 H129159 6.923 0.649 7.797 0.1120 2.5685 0.5116 24195TIP3 H229160 7.074 0.640 7.806 -0.0218 -1.1717 0.6351 24196TIP3 OH229161 3.041 4.500 3.579 -0.1874 0.1190 -0.6385 24196TIP3 H129162 3.091 4.554 3.518 0.4207 0.1024 -0.1714 24196TIP3 H229163 3.020 4.421 3.529 -1.7184 1.0599 -1.5601 24197TIP3 OH229164 11.800 2.921 10.981 -0.0912 -0.2416 -0.6990 24197TIP3 H129165 11.752 2.986 11.032 -0.7516 -1.3576 0.1355 24197TIP3 H229166 11.824 2.967 10.900 -1.3857 0.7318 -0.5544 24198TIP3 OH229167 10.582 10.382 10.392 -0.1305 -0.4497 0.2733 24198TIP3 H129168 10.634 10.312 10.432 -0.2912 -0.4054 0.5642 24198TIP3 H229169 10.531 10.338 10.325 0.4446 -0.4564 -0.1708 24199TIP3 OH229170 0.292 1.048 1.265 -0.5865 0.2535 -0.5393 24199TIP3 H129171 0.328 1.041 1.354 0.0454 -1.2909 -0.8872 24199TIP3 H229172 0.368 1.045 1.208 -1.1113 -1.0410 -1.2109 24200TIP3 OH229173 11.345 9.056 9.883 0.0921 -0.1914 0.1344 24200TIP3 H129174 11.288 9.039 9.958 0.9950 -2.9878 0.3152 24200TIP3 H229175 11.408 9.120 9.915 1.3275 -2.3447 2.3703 24201TIP3 OH229176 0.331 7.964 0.161 -0.2057 -0.6465 -0.3075 24201TIP3 H129177 0.336 7.991 0.253 -0.9574 1.1685 -0.7546 24201TIP3 H229178 0.414 7.993 0.123 -0.0002 -1.1682 -0.2599 24202TIP3 OH229179 3.163 7.321 10.769 -0.1977 0.5411 -0.2380 24202TIP3 H129180 3.182 7.349 10.859 2.8388 1.7396 -1.1465 24202TIP3 H229181 3.143 7.402 10.722 -1.2733 -0.0260 -0.8101 24203TIP3 OH229182 2.709 11.780 3.819 -0.4953 -0.0076 0.1377 24203TIP3 H129183 2.749 11.862 3.849 -0.1922 -0.3300 0.6397 24203TIP3 H229184 2.776 11.713 3.837 0.0785 -0.1285 -2.0801 24204TIP3 OH229185 6.379 9.572 8.628 -0.2623 -0.1012 0.2123 24204TIP3 H129186 6.401 9.497 8.573 0.2911 -0.0526 0.3590 24204TIP3 H229187 6.448 9.637 8.610 -1.9268 1.2640 -1.5683 24205TIP3 OH229188 7.088 0.118 0.212 -0.2207 -0.7104 -0.2057 24205TIP3 H129189 7.128 0.178 0.275 -1.0046 -0.6923 0.2824 24205TIP3 H229190 7.138 0.036 0.222 0.2707 -0.4180 -0.2417 24206TIP3 OH229191 6.588 7.911 4.368 0.0456 0.1186 -0.2900 24206TIP3 H129192 6.634 7.894 4.286 -1.4124 -0.0559 -1.1119 24206TIP3 H229193 6.649 7.963 4.420 1.3521 -0.5376 -1.1139 24207TIP3 OH229194 10.993 9.541 0.175 0.0573 -0.1859 0.0591 24207TIP3 H129195 10.927 9.551 0.244 0.6326 0.5336 0.5067 24207TIP3 H229196 11.075 9.529 0.221 0.4850 0.5472 -0.5018 24208TIP3 OH229197 9.678 0.309 2.793 -1.0635 -0.0816 -0.1198 24208TIP3 H129198 9.665 0.218 2.820 1.5570 -0.4899 0.0152 24208TIP3 H229199 9.678 0.358 2.875 0.8087 -0.4829 0.1766 24209TIP3 OH229200 4.873 3.107 2.977 -0.5219 -0.0454 -0.7110 24209TIP3 H129201 4.827 3.064 2.905 -3.4449 0.8507 0.5068 24209TIP3 H229202 4.877 3.199 2.952 -0.0011 -0.0013 -0.4813 24210TIP3 OH229203 8.770 9.748 1.581 0.1601 -0.4315 0.2120 24210TIP3 H129204 8.764 9.773 1.488 2.9163 3.3049 0.8292 24210TIP3 H229205 8.843 9.686 1.584 0.1216 -0.4938 -0.0575 24211TIP3 OH229206 10.442 9.946 1.775 -0.2196 -0.4142 -0.3420 24211TIP3 H129207 10.447 9.850 1.766 0.6175 -0.3117 -1.0282 24211TIP3 H229208 10.528 9.971 1.810 0.6522 0.3638 -2.8329 24212TIP3 OH229209 9.167 5.262 10.001 0.4245 -0.6855 -0.4401 24212TIP3 H129210 9.162 5.192 10.066 0.5772 0.2652 0.6317 24212TIP3 H229211 9.256 5.295 10.009 0.9351 -1.5405 -2.2274 24213TIP3 OH229212 9.492 0.737 1.869 -0.1113 0.1225 -0.4643 24213TIP3 H129213 9.430 0.668 1.846 1.7186 -1.5914 -0.5643 24213TIP3 H229214 9.530 0.763 1.785 1.6860 -1.2956 -0.1639 24214TIP3 OH229215 11.033 6.585 1.192 -0.6114 0.8027 -0.8109 24214TIP3 H129216 11.029 6.647 1.265 0.6962 0.9006 -0.8111 24214TIP3 H229217 10.975 6.513 1.219 0.3932 0.4903 0.6725 24215TIP3 OH229218 0.393 6.544 10.762 -0.1157 -0.5573 -0.0980 24215TIP3 H129219 0.401 6.631 10.802 -1.3116 -0.1329 -0.7485 24215TIP3 H229220 0.448 6.549 10.684 0.2984 -0.6015 0.1821 24216TIP3 OH229221 3.217 10.901 0.844 0.3244 -0.0924 -0.0755 24216TIP3 H129222 3.166 10.970 0.885 1.4011 -0.9971 3.0282 24216TIP3 H229223 3.158 10.825 0.843 -0.2685 0.3509 -1.8780 24217TIP3 OH229224 5.486 5.212 10.006 -0.1052 0.4808 -0.7180 24217TIP3 H129225 5.525 5.243 10.088 0.0118 -1.7163 0.1280 24217TIP3 H229226 5.392 5.213 10.022 -0.0544 -0.5645 -0.2913 24218TIP3 OH229227 5.175 1.704 8.853 0.1157 -0.4233 0.0473 24218TIP3 H129228 5.208 1.633 8.908 -0.1780 -1.5370 -1.1694 24218TIP3 H229229 5.183 1.782 8.908 1.5376 -1.1975 1.0089 24219TIP3 OH229230 10.885 10.647 12.726 -0.1756 -0.1898 -0.5875 24219TIP3 H129231 10.893 10.573 12.787 -3.1874 -1.1384 -1.1677 24219TIP3 H229232 10.796 10.640 12.691 -0.3004 3.2515 -1.3320 24220TIP3 OH229233 1.324 10.345 0.616 -0.2518 -0.3927 0.6536 24220TIP3 H129234 1.313 10.438 0.636 -1.3337 -0.0987 -1.1118 24220TIP3 H229235 1.402 10.319 0.665 -0.5087 1.1803 1.9835 24221TIP3 OH229236 7.508 4.664 3.212 -0.3713 0.0658 0.4238 24221TIP3 H129237 7.555 4.622 3.284 1.5947 -1.0523 -1.4227 24221TIP3 H229238 7.575 4.684 3.147 -1.9241 2.0340 -0.6909 24222TIP3 OH229239 7.115 4.676 12.033 0.2066 0.2088 0.1173 24222TIP3 H129240 7.135 4.585 12.013 0.4971 -0.3159 2.4599 24222TIP3 H229241 7.119 4.721 11.949 4.0489 -1.1959 -0.6409 24223TIP3 OH229242 10.969 1.966 11.189 0.3347 -0.2352 0.0552 24223TIP3 H129243 11.028 1.914 11.244 0.2306 -0.3540 0.0530 24223TIP3 H229244 10.907 2.006 11.251 0.4923 -0.0111 0.0718 24224TIP3 OH229245 11.769 6.742 8.739 0.3523 0.1049 -0.0304 24224TIP3 H129246 11.802 6.665 8.785 -1.2818 -0.1130 0.8375 24224TIP3 H229247 11.751 6.711 8.650 0.8934 -0.1882 -0.0403 24225TIP3 OH229248 9.142 4.369 9.814 -0.0137 0.1920 0.2941 24225TIP3 H129249 9.054 4.336 9.827 -0.3705 0.8268 -0.4572 24225TIP3 H229250 9.152 4.376 9.719 -0.2288 2.9194 0.4012 24226TIP3 OH229251 3.755 5.799 11.045 -0.0659 -0.1261 -0.6863 24226TIP3 H129252 3.675 5.847 11.023 -0.6811 -0.5453 0.5592 24226TIP3 H229253 3.813 5.866 11.081 -0.8207 -0.2097 0.7838 24227TIP3 OH229254 7.674 4.915 9.774 0.1905 0.5784 0.4934 24227TIP3 H129255 7.656 5.008 9.787 -0.5698 0.4357 0.4722 24227TIP3 H229256 7.588 4.873 9.775 0.6141 -0.3808 2.4969 24228TIP3 OH229257 11.036 4.491 2.325 -0.3761 -0.3346 -0.0092 24228TIP3 H129258 10.959 4.539 2.357 -0.8683 -2.0749 1.6024 24228TIP3 H229259 11.086 4.556 2.276 -0.4448 2.1333 2.9168 24229TIP3 OH229260 11.706 4.245 1.779 -0.3019 0.3214 -0.5123 24229TIP3 H129261 11.635 4.252 1.843 -1.2059 1.1352 -1.5496 24229TIP3 H229262 11.676 4.179 1.717 1.2759 -1.6424 0.7179 24230TIP3 OH229263 8.796 7.714 9.189 0.4759 0.4515 -0.0567 24230TIP3 H129264 8.759 7.627 9.176 1.3018 0.1570 -0.4492 24230TIP3 H229265 8.773 7.737 9.279 -0.4369 0.1708 -0.2088 24231TIP3 OH229266 7.086 10.214 0.189 -0.0889 -0.7274 -0.7461 24231TIP3 H129267 7.038 10.148 0.139 0.8088 -1.6231 -0.4681 24231TIP3 H229268 7.110 10.280 0.125 2.3192 -2.5679 -1.8850 24232TIP3 OH229269 10.361 10.335 11.261 0.5850 0.4298 0.2169 24232TIP3 H129270 10.421 10.369 11.195 -0.3242 1.8906 0.0920 24232TIP3 H229271 10.359 10.240 11.246 1.5433 0.5615 -0.8567 24233TIP3 OH229272 4.243 5.910 11.512 0.4796 0.2112 -0.6909 24233TIP3 H129273 4.234 5.967 11.435 -1.0158 1.8379 0.6127 24233TIP3 H229274 4.333 5.924 11.541 -0.1272 2.7705 0.1743 24234TIP3 OH229275 6.153 3.860 1.707 -0.4069 -0.3149 -0.4374 24234TIP3 H129276 6.215 3.848 1.634 -0.0301 -1.5283 0.0495 24234TIP3 H229277 6.077 3.809 1.682 -1.1001 0.8896 -0.8687 24235TIP3 OH229278 2.269 6.340 11.304 -0.0942 -0.9417 0.5898 24235TIP3 H129279 2.291 6.261 11.352 -0.9393 -1.8207 -0.4301 24235TIP3 H229280 2.343 6.356 11.247 -1.3633 -3.1088 -1.8436 24236TIP3 OH229281 6.992 7.646 0.462 -0.1648 0.1359 -0.4687 24236TIP3 H129282 6.976 7.589 0.387 -1.0751 1.4389 -1.3097 24236TIP3 H229283 6.908 7.687 0.480 0.4720 1.2936 0.0365 24237TIP3 OH229284 1.973 8.856 9.481 0.1284 -0.0653 -0.0332 24237TIP3 H129285 1.993 8.798 9.407 1.7908 -0.0647 0.3864 24237TIP3 H229286 1.951 8.796 9.552 1.0272 -0.1765 0.1652 24238TIP3 OH229287 11.757 5.125 12.597 0.3276 -0.1163 -0.3256 24238TIP3 H129288 11.809 5.077 12.533 3.8288 0.4971 1.7912 24238TIP3 H229289 11.797 5.212 12.601 0.2257 -0.0981 2.5238 24239TIP3 OH229290 3.666 4.374 8.469 0.4909 -0.3160 0.2860 24239TIP3 H129291 3.699 4.464 8.477 0.2636 -0.1986 -0.0879 24239TIP3 H229292 3.640 4.366 8.378 1.5369 -1.1300 0.0462 24240TIP3 OH229293 7.481 0.953 0.048 -0.2722 -0.5029 -0.5004 24240TIP3 H129294 7.487 0.986 -0.041 -0.8591 -1.3972 -0.8912 24240TIP3 H229295 7.538 1.010 0.099 0.2706 -0.1338 -1.4927 24241TIP3 OH229296 6.666 6.965 0.076 -0.0292 -0.6254 -0.3567 24241TIP3 H129297 6.659 7.055 0.106 -1.1017 -1.1461 1.0683 24241TIP3 H229298 6.583 6.948 0.032 -0.1051 -1.1140 -0.0323 24242TIP3 OH229299 4.397 4.450 8.592 -0.2123 -0.0660 0.2053 24242TIP3 H129300 4.406 4.409 8.505 0.4523 -0.4257 0.4427 24242TIP3 H229301 4.474 4.422 8.640 -0.0240 1.0282 0.5629 24243TIP3 OH229302 8.192 8.714 0.438 0.5330 0.6249 0.7464 24243TIP3 H129303 8.195 8.726 0.533 0.7783 -1.6599 1.0825 24243TIP3 H229304 8.142 8.633 0.425 -1.0128 1.7843 -1.1982 24244TIP3 OH229305 6.400 9.113 3.243 -0.0449 -0.4280 0.0957 24244TIP3 H129306 6.356 9.029 3.257 0.3624 -0.5294 0.8151 24244TIP3 H229307 6.483 9.105 3.291 0.7063 -0.1938 -1.1210 24245TIP3 OH229308 8.686 2.599 0.788 0.0786 -0.0448 0.4041 24245TIP3 H129309 8.680 2.527 0.851 -0.1688 -0.7285 -0.3850 24245TIP3 H229310 8.598 2.637 0.788 0.1213 0.0550 0.5867 24246TIP3 OH229311 8.246 2.310 11.688 -0.0136 -0.3679 -0.0141 24246TIP3 H129312 8.234 2.231 11.740 0.8751 0.4238 1.4606 24246TIP3 H229313 8.327 2.295 11.640 0.7005 0.0073 1.0286 24247TIP3 OH229314 5.108 0.038 1.924 -0.6984 0.1246 -0.3682 24247TIP3 H129315 5.149 0.017 1.839 -1.7687 -3.0740 -0.2387 24247TIP3 H229316 5.030 0.088 1.901 0.5390 1.8910 -0.9730 24248TIP3 OH229317 1.491 5.480 2.929 0.0287 0.3721 0.0142 24248TIP3 H129318 1.563 5.507 2.873 2.1550 -0.7478 2.0427 24248TIP3 H229319 1.471 5.390 2.900 -1.2664 0.9874 -1.1448 24249TIP3 OH229320 4.532 9.457 0.329 0.0894 -0.3811 0.7089 24249TIP3 H129321 4.517 9.440 0.236 -0.4195 0.3355 0.6567 24249TIP3 H229322 4.626 9.470 0.336 0.0153 0.5381 0.1235 24250TIP3 OH229323 4.553 5.460 9.181 0.5367 -0.2864 -0.7521 24250TIP3 H129324 4.531 5.551 9.163 1.2927 -0.1324 -0.8956 24250TIP3 H229325 4.486 5.410 9.134 -0.0863 0.1920 -0.3948 24251TIP3 OH229326 0.283 8.069 3.925 0.3335 -0.0562 -0.1875 24251TIP3 H129327 0.305 8.159 3.951 -2.2354 1.1026 -1.6553 24251TIP3 H229328 0.206 8.047 3.978 -0.1767 -0.6719 -1.1599 24252TIP3 OH229329 6.618 9.613 1.831 0.2746 -0.3470 -0.1255 24252TIP3 H129330 6.709 9.591 1.854 0.3398 0.0331 -0.0210 24252TIP3 H229331 6.577 9.633 1.915 0.9207 2.6382 -0.4229 24253TIP3 OH229332 4.479 5.451 1.094 0.2047 -0.1392 0.0254 24253TIP3 H129333 4.517 5.469 1.008 1.0131 -0.4194 0.3115 24253TIP3 H229334 4.466 5.537 1.133 1.4978 -0.0493 0.3095 24254TIP3 OH229335 11.462 4.795 8.696 -0.7169 0.2928 -0.3998 24254TIP3 H129336 11.437 4.827 8.609 -2.7500 -1.1346 -0.4208 24254TIP3 H229337 11.383 4.806 8.749 0.3128 0.5998 1.1275 24255TIP3 OH229338 9.623 3.470 2.560 0.4099 0.1876 0.1023 24255TIP3 H129339 9.543 3.512 2.528 0.7870 -0.0237 -1.1875 24255TIP3 H229340 9.672 3.541 2.602 -1.1830 -0.0073 2.4959 24256TIP3 OH229341 0.357 8.022 0.432 -0.0970 0.0772 -0.0027 24256TIP3 H129342 0.445 7.986 0.439 -0.0855 -0.0106 -0.5795 24256TIP3 H229343 0.300 7.951 0.463 0.0102 0.0216 0.0698 24257TIP3 OH229344 11.685 1.676 0.128 -0.4492 0.2663 0.3503 24257TIP3 H129345 11.725 1.595 0.094 0.1560 -0.2348 2.1167 24257TIP3 H229346 11.640 1.714 0.053 -0.6016 -1.6248 -0.5812 24258TIP3 OH229347 6.841 0.934 4.789 0.9462 -0.1346 0.2768 24258TIP3 H129348 6.831 0.888 4.873 3.9274 -1.8579 -0.1740 24258TIP3 H229349 6.897 0.876 4.737 -1.6778 0.2845 -3.4312 24259TIP3 OH229350 8.150 5.268 11.872 -0.0543 -0.0445 -0.2740 24259TIP3 H129351 8.147 5.231 11.784 -0.5393 3.4675 -1.8730 24259TIP3 H229352 8.243 5.287 11.887 0.1447 -1.4195 0.3946 24260TIP3 OH229353 4.040 8.126 0.458 0.0045 0.5421 0.4426 24260TIP3 H129354 3.991 8.168 0.387 1.0899 1.9518 0.4950 24260TIP3 H229355 4.064 8.041 0.421 -1.5998 0.2020 0.0671 24261TIP3 OH229356 6.364 9.172 1.986 -0.1025 0.3042 -0.4549 24261TIP3 H129357 6.321 9.087 1.998 -0.2398 0.1189 -1.9938 24261TIP3 H229358 6.443 9.152 1.935 -0.1042 1.0759 -0.7826 24262TIP3 OH229359 5.559 1.650 3.826 -0.4923 0.3522 0.4790 24262TIP3 H129360 5.470 1.665 3.859 -1.7646 1.2112 -2.9713 24262TIP3 H229361 5.563 1.555 3.812 -1.1789 0.3884 -0.0486 24263TIP3 OH229362 2.845 1.822 9.591 0.7750 -0.3293 0.0942 24263TIP3 H129363 2.773 1.765 9.563 1.5983 -1.3467 -0.0026 24263TIP3 H229364 2.924 1.781 9.554 1.2103 2.0631 -1.8614 24264TIP3 OH229365 4.189 6.774 2.600 0.6456 0.4254 -0.3119 24264TIP3 H129366 4.147 6.698 2.640 0.5115 0.8170 0.2987 24264TIP3 H229367 4.260 6.738 2.547 -0.3577 -0.2515 -1.2610 24265TIP3 OH229368 7.225 7.215 1.252 0.4465 -0.2396 -0.1449 24265TIP3 H129369 7.192 7.167 1.177 -2.3380 -0.4507 1.0978 24265TIP3 H229370 7.211 7.307 1.231 0.8405 -0.2306 -0.3761 24266TIP3 OH229371 2.242 2.054 9.251 0.0764 -0.4461 0.2293 24266TIP3 H129372 2.201 2.018 9.173 0.6256 -0.0326 -0.2570 24266TIP3 H229373 2.187 2.128 9.276 -0.1594 -0.6444 0.2995 24267TIP3 OH229374 2.879 1.725 1.767 -0.0214 0.2401 -0.1731 24267TIP3 H129375 2.971 1.708 1.788 -0.1339 -0.0941 0.0603 24267TIP3 H229376 2.882 1.795 1.701 0.4755 -0.9718 -1.4976 24268TIP3 OH229377 5.248 9.417 3.757 -0.2891 -0.0129 -0.2379 24268TIP3 H129378 5.194 9.496 3.767 -2.6487 -1.6838 1.2762 24268TIP3 H229379 5.266 9.389 3.847 -0.7237 -1.9821 -0.7217 24269TIP3 OH229380 7.069 1.965 3.140 0.4516 0.9687 0.0693 24269TIP3 H129381 7.149 1.915 3.157 -0.9829 -1.8312 -0.7743 24269TIP3 H229382 7.078 1.995 3.050 1.0547 1.7614 0.3802 24270TIP3 OH229383 6.616 2.897 2.855 0.1145 -0.5049 0.3514 24270TIP3 H129384 6.624 2.992 2.855 1.9323 -0.6175 0.4205 24270TIP3 H229385 6.669 2.868 2.929 1.6080 -1.6549 -1.0704 24271TIP3 OH229386 5.466 3.954 0.769 0.0978 -0.7071 -0.0684 24271TIP3 H129387 5.440 4.040 0.803 -1.4695 -1.0465 -0.3433 24271TIP3 H229388 5.384 3.909 0.753 0.8824 -1.8380 -1.0542 24272TIP3 OH229389 2.880 0.112 10.770 0.1141 -0.1409 0.1419 24272TIP3 H129390 2.968 0.096 10.736 -0.0713 -0.7909 -0.0587 24272TIP3 H229391 2.872 0.207 10.775 0.8480 -0.0824 0.2202 24273TIP3 OH229392 11.423 6.914 9.271 -1.1844 -0.0923 -0.0901 24273TIP3 H129393 11.370 6.989 9.247 2.1059 2.4677 -0.1657 24273TIP3 H229394 11.460 6.937 9.357 -0.5918 -1.9253 0.1942 24274TIP3 OH229395 6.829 11.650 0.411 0.4487 0.1043 0.0194 24274TIP3 H129396 6.839 11.556 0.427 1.1008 0.3148 0.9275 24274TIP3 H229397 6.914 11.687 0.433 -0.0132 0.9978 0.3332 24275TIP3 OH229398 0.205 5.877 4.341 -0.0267 0.2923 0.0988 24275TIP3 H129399 0.135 5.940 4.360 -1.3003 -1.3499 1.0602 24275TIP3 H229400 0.257 5.875 4.421 0.1217 0.2423 0.0019 24276TIP3 OH229401 0.524 2.488 11.567 0.5265 -0.0970 0.5748 24276TIP3 H129402 0.561 2.568 11.604 -0.0125 -0.6442 2.3927 24276TIP3 H229403 0.502 2.434 11.643 -2.8898 -0.3048 -0.3866 24277TIP3 OH229404 10.631 2.087 3.729 0.3758 -0.8931 -0.0223 24277TIP3 H129405 10.638 2.177 3.762 -0.6710 -0.6616 -0.3860 24277TIP3 H229406 10.701 2.079 3.665 -1.0542 0.5305 -1.8736 24278TIP3 OH229407 6.773 6.057 11.020 -0.0182 -0.0302 0.5295 24278TIP3 H129408 6.825 6.011 11.086 0.3482 0.4859 0.6090 24278TIP3 H229409 6.699 6.093 11.069 0.3608 0.5278 0.7121 24279TIP3 OH229410 0.850 1.402 9.881 -0.0000 -0.8053 -0.8079 24279TIP3 H129411 0.905 1.402 9.803 0.9082 -2.1432 -0.1977 24279TIP3 H229412 0.906 1.438 9.950 -1.4174 2.2943 -1.1101 24280TIP3 OH229413 7.913 3.336 9.238 -0.8925 0.0285 0.0370 24280TIP3 H129414 7.982 3.396 9.267 -0.3130 -0.7383 0.2815 24280TIP3 H229415 7.886 3.290 9.317 -1.3896 0.0225 -0.1320 24281TIP3 OH229416 11.288 6.473 11.377 0.7884 -0.0558 -0.0185 24281TIP3 H129417 11.338 6.458 11.457 -1.8835 0.9139 1.9449 24281TIP3 H229418 11.244 6.390 11.360 0.3842 0.1119 0.2193 24282TIP3 OH229419 0.102 4.261 4.435 0.2225 -0.5522 0.1282 24282TIP3 H129420 0.184 4.310 4.436 -0.1741 0.2695 -2.3205 24282TIP3 H229421 0.036 4.324 4.465 0.3044 -0.9014 1.0809 24283TIP3 OH229422 2.410 10.012 0.627 0.0751 0.0194 -0.1282 24283TIP3 H129423 2.459 9.970 0.557 -1.3532 0.1793 -1.2784 24283TIP3 H229424 2.363 10.084 0.584 -2.3737 -1.0697 0.5405 24284TIP3 OH229425 1.084 9.673 10.310 0.4759 0.4403 0.1191 24284TIP3 H129426 0.999 9.684 10.267 -0.1456 1.8316 1.5922 24284TIP3 H229427 1.075 9.594 10.363 0.3070 0.2457 -0.2013 24285TIP3 OH229428 3.091 2.384 3.360 0.2725 0.2486 -0.6321 24285TIP3 H129429 3.071 2.325 3.288 0.1831 -2.2775 1.3271 24285TIP3 H229430 3.134 2.329 3.425 -0.4597 2.1808 1.6246 24286TIP3 OH229431 8.226 5.995 10.036 0.3984 0.1974 0.2809 24286TIP3 H129432 8.189 6.058 9.975 -0.6029 -1.2846 -0.7228 24286TIP3 H229433 8.241 5.917 9.983 2.8031 -0.0303 1.1983 24287TIP3 OH229434 5.850 3.603 0.030 -0.3986 0.0027 0.0997 24287TIP3 H129435 5.935 3.569 0.003 -0.3774 -1.1416 1.5122 24287TIP3 H229436 5.810 3.531 0.079 -1.4301 1.1485 0.9974 24288TIP3 OH229437 7.224 11.017 0.644 0.2588 0.0046 0.0841 24288TIP3 H129438 7.245 10.949 0.708 0.7500 1.2711 1.3204 24288TIP3 H229439 7.300 11.018 0.585 1.5330 1.2077 1.6302 24289TIP3 OH229440 6.754 9.383 8.620 0.4350 -0.4865 0.1912 24289TIP3 H129441 6.808 9.310 8.589 1.0984 -0.6395 1.6158 24289TIP3 H229442 6.794 9.460 8.581 1.1776 -0.6890 0.5192 24290TIP3 OH229443 7.307 9.204 0.546 -0.1197 0.5066 -0.2611 24290TIP3 H129444 7.244 9.166 0.485 -1.3293 1.4520 0.3501 24290TIP3 H229445 7.313 9.141 0.617 -1.9003 1.2250 0.6122 24291TIP3 OH229446 7.755 11.409 4.298 0.5983 -0.2777 0.1928 24291TIP3 H129447 7.838 11.400 4.252 0.5722 -1.4134 0.3538 24291TIP3 H229448 7.721 11.320 4.305 0.1434 -0.0161 1.5613 24292TIP3 OH229449 8.856 9.795 3.793 -0.2082 0.0265 0.4685 24292TIP3 H129450 8.771 9.838 3.786 -1.6382 -2.8749 -2.8424 24292TIP3 H229451 8.836 9.708 3.828 1.7274 -0.0662 1.4572 24293TIP3 OH229452 2.251 0.936 12.520 0.4259 -0.3401 -0.1995 24293TIP3 H129453 2.169 0.888 12.519 0.6151 -0.6554 -0.9235 24293TIP3 H229454 2.301 0.897 12.592 -0.5854 0.7954 1.2083 24294TIP3 OH229455 11.580 1.330 0.272 -0.0957 0.5190 -0.2208 24294TIP3 H129456 11.519 1.267 0.234 1.3123 1.1821 -3.9991 24294TIP3 H229457 11.666 1.288 0.263 0.4671 1.2607 1.2630 24295TIP3 OH229458 3.533 0.515 3.756 -0.6237 0.2203 -0.1892 24295TIP3 H129459 3.559 0.607 3.763 -2.0516 0.6239 0.1404 24295TIP3 H229460 3.609 0.471 3.718 0.6022 1.2865 0.9335 24296TIP3 OH229461 5.529 8.791 1.736 0.9087 -0.8768 0.3340 24296TIP3 H129462 5.620 8.776 1.709 1.1664 2.4140 -1.1842 24296TIP3 H229463 5.495 8.853 1.671 -1.0551 1.2916 3.1609 24297TIP3 OH229464 0.215 9.630 8.380 -0.4800 -0.4262 0.5170 24297TIP3 H129465 0.261 9.608 8.461 2.4539 1.0214 -0.5862 24297TIP3 H229466 0.232 9.555 8.323 0.2512 -0.0794 0.2548 24298TIP3 OH229467 2.780 2.559 10.863 0.0308 0.0099 -0.7668 24298TIP3 H129468 2.838 2.484 10.850 1.8250 0.4653 3.1182 24298TIP3 H229469 2.839 2.635 10.860 -0.7543 0.7153 0.7783 24299TIP3 OH229470 10.631 7.700 12.500 0.3722 -0.2198 -0.7448 24299TIP3 H129471 10.656 7.780 12.454 -1.6192 2.2927 2.1017 24299TIP3 H229472 10.536 7.696 12.490 0.4133 -2.2025 -0.6904 24300TIP3 OH229473 6.346 10.698 3.715 0.0903 0.0306 0.2130 24300TIP3 H129474 6.431 10.694 3.758 -0.1165 0.1883 0.6482 24300TIP3 H229475 6.334 10.791 3.695 -0.7040 0.2907 1.6797 24301TIP3 OH229476 9.310 10.761 3.344 -0.6704 0.0724 0.3034 24301TIP3 H129477 9.311 10.754 3.439 -0.7985 1.3037 0.4142 24301TIP3 H229478 9.396 10.729 3.317 0.2010 1.6717 1.0258 24302TIP3 OH229479 10.739 4.498 0.949 0.2973 -0.7037 0.3290 24302TIP3 H129480 10.807 4.520 1.013 0.8053 -1.3054 0.0104 24302TIP3 H229481 10.758 4.408 0.924 -2.0756 -1.8024 2.0693 24303TIP3 OH229482 0.987 5.048 4.106 0.2629 -0.2770 -0.2772 24303TIP3 H129483 1.011 4.955 4.105 -0.0089 -0.3807 1.3617 24303TIP3 H229484 0.968 5.067 4.197 -0.0029 1.3263 -0.6453 24304TIP3 OH229485 4.766 5.507 9.392 0.0631 -0.0927 0.6927 24304TIP3 H129486 4.797 5.466 9.473 -3.1707 -1.0910 1.5945 24304TIP3 H229487 4.771 5.438 9.326 0.2124 -0.1030 0.7158 24305TIP3 OH229488 2.519 7.673 1.165 -0.0140 -0.4047 0.2077 24305TIP3 H129489 2.506 7.580 1.182 -0.7544 -0.3678 -0.1118 24305TIP3 H229490 2.614 7.682 1.154 -0.0378 -1.3920 -1.2120 24306TIP3 OH229491 9.686 9.554 0.811 -0.4207 -0.2171 0.2929 24306TIP3 H129492 9.612 9.493 0.800 -0.7050 0.0268 0.7952 24306TIP3 H229493 9.657 9.613 0.880 0.0288 0.2239 0.1051 24307TIP3 OH229494 0.613 8.189 9.813 0.3862 0.7693 -0.1297 24307TIP3 H129495 0.684 8.139 9.773 0.3486 0.0564 0.6684 24307TIP3 H229496 0.626 8.178 9.907 -0.9517 0.3882 0.0283 24308TIP3 OH229497 0.986 2.891 10.372 0.4327 -0.0488 -0.1048 24308TIP3 H129498 0.982 2.979 10.411 -0.6698 -1.0481 2.2113 24308TIP3 H229499 0.911 2.888 10.313 0.1648 0.3805 0.2056 24309TIP3 OH229500 1.735 3.991 11.678 0.2330 -0.6605 0.1401 24309TIP3 H129501 1.708 3.900 11.667 -0.8781 -0.1734 -1.6212 24309TIP3 H229502 1.753 4.021 11.589 -1.2332 1.3617 0.4709 24310TIP3 OH229503 3.648 3.614 0.939 0.6624 0.0887 0.1854 24310TIP3 H129504 3.623 3.706 0.944 -0.2828 -0.1308 -0.3623 24310TIP3 H229505 3.569 3.566 0.963 1.2120 -0.5840 0.6951 24311TIP3 OH229506 6.861 11.371 11.078 0.6012 0.4440 0.0362 24311TIP3 H129507 6.924 11.370 11.150 -0.7140 -0.4517 1.2355 24311TIP3 H229508 6.894 11.306 11.016 1.0986 0.3265 0.4202 24312TIP3 OH229509 10.441 0.945 0.530 0.9947 0.5404 0.2180 24312TIP3 H129510 10.526 0.927 0.570 0.5474 1.0488 1.4374 24312TIP3 H229511 10.460 1.004 0.457 1.6584 0.9019 0.6807 24313TIP3 OH229512 10.265 11.245 0.359 -0.0930 0.3455 0.1381 24313TIP3 H129513 10.255 11.206 0.272 0.6991 -0.3613 0.3530 24313TIP3 H229514 10.179 11.281 0.379 -2.1408 -4.5465 1.4870 24314TIP3 OH229515 0.172 1.130 11.945 0.7075 -0.4530 0.3941 24314TIP3 H129516 0.227 1.196 11.902 0.6128 -1.1183 -0.7691 24314TIP3 H229517 0.209 1.046 11.918 -0.6874 -0.9145 -0.1828 24315TIP3 OH229518 6.719 2.194 4.148 0.0491 -0.2473 0.4065 24315TIP3 H129519 6.794 2.242 4.183 1.0567 -0.3788 -1.4364 24315TIP3 H229520 6.708 2.227 4.059 -0.2241 -2.2526 -0.3752 24316TIP3 OH229521 11.748 8.759 1.286 -0.1756 0.0356 0.6610 24316TIP3 H129522 11.702 8.723 1.361 -0.9003 -0.5626 -0.0504 24316TIP3 H229523 11.839 8.766 1.314 -0.9595 3.3995 2.9217 24317TIP3 OH229524 1.065 8.529 0.284 -0.8389 0.2189 0.3710 24317TIP3 H129525 1.150 8.489 0.266 -1.0233 -0.5898 1.2360 24317TIP3 H229526 1.048 8.584 0.208 1.0782 1.4712 0.7612 24318TIP3 OH229527 11.735 7.415 8.418 -0.1411 0.2949 0.7350 24318TIP3 H129528 11.691 7.440 8.499 -1.2191 0.8769 0.0049 24318TIP3 H229529 11.663 7.397 8.356 0.6360 0.8486 -0.3717 24319TIP3 OH229530 1.980 11.384 12.601 -0.5992 0.2125 0.0527 24319TIP3 H129531 2.030 11.338 12.534 -1.3366 2.0190 -1.8318 24319TIP3 H229532 2.046 11.414 12.664 0.6844 1.8786 -1.9684 24320TIP3 OH229533 2.715 7.329 2.706 0.7611 -0.2480 -0.3796 24320TIP3 H129534 2.739 7.237 2.721 -0.3320 -0.8230 -1.8668 24320TIP3 H229535 2.798 7.372 2.687 1.0940 -1.4323 -1.8716 24321TIP3 OH229536 9.124 3.165 9.914 -0.2001 0.3146 -0.7998 24321TIP3 H129537 9.204 3.162 9.966 0.0517 3.7682 -0.7653 24321TIP3 H229538 9.151 3.137 9.826 0.5640 -0.3824 -0.3574 24322TIP3 OH229539 6.488 0.030 12.021 -0.1506 -0.1043 -0.6440 24322TIP3 H129540 6.422 0.055 11.957 -0.5084 -0.4866 -0.4309 24322TIP3 H229541 6.492 -0.066 12.015 1.1212 -0.0254 -1.3865 24323TIP3 OH229542 2.400 10.787 2.104 0.0313 0.1445 0.4925 24323TIP3 H129543 2.405 10.811 2.196 -0.7311 0.5269 0.4385 24323TIP3 H229544 2.359 10.700 2.104 -2.3117 1.1807 0.4060 24324TIP3 OH229545 6.791 10.518 0.495 0.4012 0.6770 -0.3253 24324TIP3 H129546 6.846 10.499 0.419 0.7703 -2.6237 0.6398 24324TIP3 H229547 6.701 10.505 0.463 0.5541 -0.6657 -0.2640 24325TIP3 OH229548 3.087 10.647 4.356 -0.0896 -0.7137 -0.7594 24325TIP3 H129549 3.040 10.578 4.403 0.0911 -0.6754 -0.5232 24325TIP3 H229550 3.178 10.637 4.381 -0.0189 -0.5699 -0.9488 24326TIP3 OH229551 10.807 6.909 11.792 -0.0500 0.2991 -0.6729 24326TIP3 H129552 10.741 6.960 11.746 -0.8842 0.1803 0.3517 24326TIP3 H229553 10.838 6.845 11.727 -2.1430 -0.7312 -0.7253 24327TIP3 OH229554 9.797 4.834 9.296 0.4156 0.2992 0.5838 24327TIP3 H129555 9.824 4.903 9.235 -1.3783 0.6763 0.1644 24327TIP3 H229556 9.786 4.757 9.240 -1.1927 0.6342 0.4150 24328TIP3 OH229557 11.611 5.546 10.894 0.3191 -0.5884 0.0605 24328TIP3 H129558 11.545 5.488 10.857 -0.9534 0.7994 0.0616 24328TIP3 H229559 11.644 5.499 10.971 -2.0806 -0.5177 1.2112 24329TIP3 OH229560 3.492 3.136 0.032 -0.1716 -0.2344 -0.3908 24329TIP3 H129561 3.452 3.111 -0.052 -1.3475 1.1010 -0.2570 24329TIP3 H229562 3.420 3.135 0.094 0.7699 -1.6255 0.7394 24330TIP3 OH229563 6.548 6.420 11.033 -0.6998 0.2823 -0.1894 24330TIP3 H129564 6.622 6.479 11.028 -0.7087 0.5970 2.0660 24330TIP3 H229565 6.587 6.334 11.048 -0.7627 0.3069 0.1229 24331TIP3 OH229566 10.484 0.781 11.602 0.9156 0.6362 -0.5460 24331TIP3 H129567 10.397 0.751 11.575 -0.2506 1.9037 1.5046 24331TIP3 H229568 10.483 0.876 11.587 1.3806 0.8868 0.8349 24332TIP3 OH229569 3.047 5.206 11.331 0.2121 -0.1718 0.1707 24332TIP3 H129570 2.957 5.204 11.362 0.6565 0.2872 1.5589 24332TIP3 H229571 3.070 5.299 11.333 1.2301 -0.4290 1.4119 24333TIP3 OH229572 1.040 5.393 10.839 0.5930 -0.5014 -0.1946 24333TIP3 H129573 1.131 5.379 10.815 0.3696 -0.6780 -0.9709 24333TIP3 H229574 0.992 5.326 10.790 0.0910 -0.6848 0.5398 24334TIP3 OH229575 11.318 9.953 1.651 -0.2211 0.4866 0.0446 24334TIP3 H129576 11.318 9.978 1.744 1.1538 3.5594 -0.6858 24334TIP3 H229577 11.393 9.894 1.643 -0.8399 -0.4745 0.9923 24335TIP3 OH229578 0.963 7.577 5.086 0.0711 -0.8213 -0.1567 24335TIP3 H129579 1.041 7.630 5.104 -1.0867 0.8613 0.0550 24335TIP3 H229580 0.963 7.511 5.155 1.0817 -0.5955 0.0784 24336TIP3 OH229581 8.983 1.292 3.105 0.0666 0.7845 -0.1501 24336TIP3 H129582 8.987 1.308 3.011 -1.2721 1.7323 -0.0695 24336TIP3 H229583 9.044 1.220 3.119 0.9113 1.1599 -1.6117 24337TIP3 OH229584 0.333 3.202 10.271 -0.0915 0.5890 0.0793 24337TIP3 H129585 0.407 3.168 10.220 0.8984 -0.8505 2.2510 24337TIP3 H229586 0.363 3.287 10.304 0.0727 0.6132 -0.1334 24338TIP3 OH229587 9.467 7.671 1.450 -0.3865 -0.3006 0.0683 24338TIP3 H129588 9.431 7.626 1.526 0.2647 -0.7323 0.1266 24338TIP3 H229589 9.524 7.606 1.408 -0.1760 0.1631 -0.3730 24339TIP3 OH229590 6.896 0.320 8.961 0.3142 0.4590 -0.5203 24339TIP3 H129591 6.952 0.275 8.898 -1.2184 -3.2546 0.4788 24339TIP3 H229592 6.931 0.296 9.047 -0.0866 1.9543 0.1049 24340TIP3 OH229593 6.505 10.699 10.698 -0.0231 -0.9171 0.2956 24340TIP3 H129594 6.538 10.687 10.609 -0.6939 -0.1946 -0.0583 24340TIP3 H229595 6.576 10.743 10.745 -0.6300 1.1720 -0.6232 24341TIP3 OH229596 8.463 8.133 10.888 -1.1092 -0.0633 -0.1077 24341TIP3 H129597 8.463 8.105 10.979 -0.2107 -0.1752 -0.1344 24341TIP3 H229598 8.476 8.228 10.892 0.2977 -0.2297 -0.1403 24342TIP3 OH229599 2.653 0.968 10.843 0.1073 0.0049 0.1012 24342TIP3 H129600 2.681 0.958 10.934 -1.4746 -1.5094 0.4666 24342TIP3 H229601 2.670 1.060 10.822 0.5611 0.3583 1.8934 24343TIP3 OH229602 5.714 5.473 0.300 0.8208 0.0766 0.3033 24343TIP3 H129603 5.788 5.426 0.339 0.0980 -1.3994 -0.0205 24343TIP3 H229604 5.743 5.495 0.212 1.5474 1.1940 0.8076 24344TIP3 OH229605 11.370 10.047 10.998 -0.0486 -0.5623 -0.5386 24344TIP3 H129606 11.327 9.996 10.930 -0.5719 0.8399 -1.2946 24344TIP3 H229607 11.325 10.132 10.997 -0.6997 -0.7827 2.1630 24345TIP3 OH229608 2.476 9.640 10.466 -0.2521 -0.3294 -0.2626 24345TIP3 H129609 2.429 9.588 10.401 0.2591 0.6552 -1.4552 24345TIP3 H229610 2.422 9.718 10.479 -0.4394 -0.6046 0.6321 24346TIP3 OH229611 7.424 8.571 0.960 -0.3916 -0.3227 -0.4631 24346TIP3 H129612 7.383 8.516 1.027 1.6514 -1.3961 0.0070 24346TIP3 H229613 7.506 8.526 0.940 0.4543 1.5837 -1.4983 24347TIP3 OH229614 7.261 3.359 0.217 0.2788 -0.2801 0.0940 24347TIP3 H129615 7.259 3.267 0.190 3.0665 0.0609 -1.6250 24347TIP3 H229616 7.268 3.407 0.134 -3.3269 1.7581 0.7358 24348TIP3 OH229617 5.917 6.990 3.783 -0.6573 -0.0339 -0.1726 24348TIP3 H129618 5.883 7.079 3.783 3.4598 1.7787 -1.8681 24348TIP3 H229619 5.999 6.995 3.832 -0.2443 -2.9036 -0.3744 24349TIP3 OH229620 7.209 3.519 1.472 0.4555 -0.1115 0.5608 24349TIP3 H129621 7.262 3.467 1.411 -0.3643 -2.1106 1.4884 24349TIP3 H229622 7.153 3.456 1.516 0.9342 1.2609 3.3600 24350TIP3 OH229623 9.766 6.556 4.349 0.1867 0.5835 -0.0916 24350TIP3 H129624 9.693 6.569 4.288 -0.5554 -1.0839 0.3956 24350TIP3 H229625 9.822 6.633 4.335 -0.3967 0.6912 -2.2374 24351TIP3 OH229626 5.901 9.465 11.443 0.1174 0.0719 -0.8548 24351TIP3 H129627 5.952 9.450 11.523 0.8316 0.5572 -1.2079 24351TIP3 H229628 5.831 9.400 11.447 -0.5088 0.7998 0.7074 24352TIP3 OH229629 11.200 8.578 12.019 -0.5813 0.1814 -0.1345 24352TIP3 H129630 11.214 8.629 12.099 0.1918 2.2094 -1.4998 24352TIP3 H229631 11.119 8.612 11.982 -1.2904 -1.2022 0.0508 24353TIP3 OH229632 8.955 10.153 9.646 0.8029 -0.1259 0.1538 24353TIP3 H129633 8.906 10.075 9.671 0.7999 0.4267 2.0628 24353TIP3 H229634 8.896 10.201 9.589 0.5992 -1.2387 -0.6035 24354TIP3 OH229635 4.070 5.916 3.951 0.7640 0.1566 -0.2458 24354TIP3 H129636 4.141 5.876 3.901 1.7027 0.9794 0.3947 24354TIP3 H229637 4.006 5.942 3.885 0.8252 -0.9987 -0.7967 24355TIP3 OH229638 5.651 2.770 9.553 -0.1302 0.3199 0.4195 24355TIP3 H129639 5.589 2.730 9.492 0.4815 -2.0635 1.2503 24355TIP3 H229640 5.684 2.847 9.506 -1.2900 -0.1858 -1.3445 24356TIP3 OH229641 2.698 1.178 8.151 0.3088 0.0926 0.2757 24356TIP3 H129642 2.707 1.268 8.119 0.8384 -0.2639 -0.5871 24356TIP3 H229643 2.783 1.157 8.188 0.4166 -0.3026 -0.1851 24357TIP3 OH229644 0.042 11.517 8.070 0.1615 -0.4695 0.1620 24357TIP3 H129645 0.015 11.579 8.002 0.0764 1.3836 1.8071 24357TIP3 H229646 -0.041 11.490 8.111 0.3725 1.1341 1.7567 24358TIP3 OH229647 10.325 3.618 8.900 -0.2229 0.8494 0.0319 24358TIP3 H129648 10.343 3.638 8.992 -0.8848 0.0602 0.3486 24358TIP3 H229649 10.263 3.685 8.873 -0.9309 0.4081 0.5161 24359TIP3 OH229650 9.992 9.509 8.497 -0.0470 0.2959 -0.7154 24359TIP3 H129651 9.997 9.596 8.458 -1.9855 -0.6955 -3.5559 24359TIP3 H229652 9.972 9.451 8.423 1.8259 -2.6964 0.9376 24360TIP3 OH229653 7.036 2.687 7.903 -0.2803 -0.7426 0.1319 24360TIP3 H129654 7.051 2.692 7.809 2.1274 0.1918 0.4974 24360TIP3 H229655 6.944 2.659 7.911 -0.2698 -1.8123 -2.4495 24361TIP3 OH229656 5.370 5.470 4.661 0.5475 0.6330 -0.4798 24361TIP3 H129657 5.391 5.383 4.693 1.7386 1.0590 -0.0538 24361TIP3 H229658 5.452 5.504 4.626 -0.1484 1.1711 -1.6553 24362TIP3 OH229659 2.644 2.083 10.445 -0.2024 0.3292 -0.0696 24362TIP3 H129660 2.604 2.008 10.489 -0.5957 1.9765 2.5975 24362TIP3 H229661 2.738 2.073 10.460 -0.1540 -0.1924 -0.6974 24363TIP3 OH229662 5.368 2.051 11.268 -0.4102 -0.2347 0.7560 24363TIP3 H129663 5.422 1.973 11.268 -0.3275 -0.1752 0.4061 24363TIP3 H229664 5.421 2.117 11.313 -0.4130 -0.3278 0.8991 24364TIP3 OH229665 9.673 1.851 2.784 -0.0395 0.2037 0.0962 24364TIP3 H129666 9.628 1.931 2.810 1.8639 1.0523 1.0002 24364TIP3 H229667 9.688 1.803 2.866 2.3560 0.9023 0.1337 24365TIP3 OH229668 8.387 2.776 1.860 0.2570 -0.2971 0.1219 24365TIP3 H129669 8.388 2.868 1.886 -1.1626 0.0066 -0.8079 24365TIP3 H229670 8.358 2.729 1.938 -1.4148 0.3210 -0.1043 24366TIP3 OH229671 2.383 5.397 2.351 0.3642 0.6138 0.3830 24366TIP3 H129672 2.377 5.312 2.395 -1.2254 0.8176 0.6260 24366TIP3 H229673 2.347 5.459 2.414 2.8566 1.7616 0.8156 24367TIP3 OH229674 3.584 7.677 12.194 0.9543 -0.6141 0.1079 24367TIP3 H129675 3.611 7.746 12.133 0.7247 0.6868 1.4082 24367TIP3 H229676 3.662 7.662 12.248 0.6492 -0.5297 0.5757 24368TIP3 OH229677 9.309 11.517 0.736 0.1777 0.1903 0.3952 24368TIP3 H129678 9.359 11.509 0.655 -0.6273 2.3158 -0.3787 24368TIP3 H229679 9.375 11.524 0.805 0.8940 0.3785 -0.3018 24369TIP3 OH229680 4.246 8.594 9.383 -0.1162 0.1370 0.1845 24369TIP3 H129681 4.328 8.545 9.373 0.7810 1.8714 -1.4921 24369TIP3 H229682 4.218 8.612 9.293 -2.5451 -0.6875 0.7156 24370TIP3 OH229683 10.206 3.467 1.348 -0.4612 0.1787 -0.3529 24370TIP3 H129684 10.150 3.544 1.358 -1.8876 -0.6874 -1.1922 24370TIP3 H229685 10.152 3.394 1.380 -1.0323 -1.1112 -3.7987 24371TIP3 OH229686 0.794 5.362 8.902 -0.1248 -0.3446 0.0576 24371TIP3 H129687 0.792 5.291 8.965 -2.1603 0.8612 1.4519 24371TIP3 H229688 0.886 5.367 8.874 0.5384 -1.8659 1.7948 24372TIP3 OH229689 5.216 1.426 8.618 -0.5397 0.0981 -0.3767 24372TIP3 H129690 5.305 1.445 8.647 0.4295 -0.3637 -2.7899 24372TIP3 H229691 5.187 1.354 8.674 0.6419 0.1741 0.3592 24373TIP3 OH229692 3.089 1.199 0.608 0.2927 0.4301 -0.0122 24373TIP3 H129693 3.147 1.238 0.542 0.1470 0.4591 -0.1226 24373TIP3 H229694 3.003 1.196 0.566 -0.2457 2.2577 0.8519 24374TIP3 OH229695 1.430 3.192 8.463 -0.0148 0.0274 -0.0901 24374TIP3 H129696 1.519 3.184 8.429 0.3828 -1.2485 1.1906 24374TIP3 H229697 1.381 3.236 8.393 0.6338 -2.8762 -2.5377 24375TIP3 OH229698 8.729 10.706 11.405 -0.0931 0.1946 -0.4130 24375TIP3 H129699 8.824 10.701 11.417 -0.0180 1.7583 -0.0550 24375TIP3 H229700 8.710 10.800 11.410 -1.3313 0.1662 -2.9073 24376TIP3 OH229701 10.423 4.331 1.741 -0.7274 0.3404 -0.2894 24376TIP3 H129702 10.458 4.364 1.824 0.7477 0.4513 -0.9267 24376TIP3 H229703 10.430 4.406 1.681 -1.2018 0.0762 -0.6783 24377TIP3 OH229704 0.560 1.141 10.110 0.7565 0.3637 -0.4520 24377TIP3 H129705 0.631 1.140 10.045 0.1081 2.0473 -1.2707 24377TIP3 H229706 0.588 1.206 10.174 0.5873 0.0020 -0.0148 24378TIP3 OH229707 1.839 4.714 1.948 -0.7108 0.4519 0.1092 24378TIP3 H129708 1.895 4.637 1.956 0.2089 1.0406 -0.4647 24378TIP3 H229709 1.895 4.787 1.975 -1.4454 0.9700 0.2594 24379TIP3 OH229710 0.279 2.911 3.402 0.8437 -0.4975 -0.0745 24379TIP3 H129711 0.311 2.978 3.342 1.6918 -2.7440 -2.3021 24379TIP3 H229712 0.192 2.942 3.429 0.6365 0.8479 -2.0990 24380TIP3 OH229713 0.366 6.931 10.141 0.3971 0.4747 0.5003 24380TIP3 H129714 0.424 6.936 10.065 0.1907 -0.0361 0.2993 24380TIP3 H229715 0.279 6.917 10.104 0.3500 -0.1818 0.8356 24381TIP3 OH229716 7.207 6.963 4.077 0.8330 -0.1215 0.1312 24381TIP3 H129717 7.242 6.876 4.057 1.1522 0.1023 -0.2882 24381TIP3 H229718 7.278 7.023 4.057 0.7247 0.2183 0.7307 24382TIP3 OH229719 6.628 8.161 9.182 -0.3766 0.1370 -0.2387 24382TIP3 H129720 6.681 8.218 9.125 1.6647 -0.0478 1.3435 24382TIP3 H229721 6.643 8.195 9.270 -1.1453 -1.2981 0.4778 24383TIP3 OH229722 0.621 8.921 10.139 0.1921 0.2094 0.1259 24383TIP3 H129723 0.641 8.972 10.061 2.7843 0.5857 0.9358 24383TIP3 H229724 0.638 8.830 10.114 1.6581 0.3888 0.3727 24384TIP3 OH229725 5.245 4.758 2.864 0.7963 -0.0566 -0.5895 24384TIP3 H129726 5.316 4.814 2.895 0.0645 -0.5324 2.2776 24384TIP3 H229727 5.172 4.778 2.922 -0.1000 -2.5440 -0.7310 24385TIP3 OH229728 5.306 9.631 3.268 0.3757 -0.2041 0.2298 24385TIP3 H129729 5.234 9.620 3.207 0.6150 -0.5410 -0.0003 24385TIP3 H229730 5.355 9.549 3.262 -0.2588 -0.7337 1.7546 24386TIP3 OH229731 6.363 2.561 12.888 -0.0598 0.2304 0.2165 24386TIP3 H129732 6.441 2.506 12.883 -0.5935 -0.5632 0.4495 24386TIP3 H229733 6.387 2.640 12.840 0.0774 -1.0070 -1.9036 24387TIP3 OH229734 6.051 3.513 9.749 -0.2826 -0.0480 0.3867 24387TIP3 H129735 6.006 3.586 9.791 -1.6627 -1.4413 1.4469 24387TIP3 H229736 6.038 3.528 9.655 1.5810 2.3194 0.4301 24388TIP3 OH229737 11.768 1.933 2.943 0.8150 -0.6785 -0.4782 24388TIP3 H129738 11.737 1.895 3.025 -1.0402 1.2829 -0.1947 24388TIP3 H229739 11.853 1.971 2.964 -0.8278 2.3306 1.4542 24389TIP3 OH229740 8.825 0.984 1.586 0.0033 0.3523 0.1683 24389TIP3 H129741 8.781 0.954 1.506 -1.5644 -0.2534 1.2160 24389TIP3 H229742 8.881 0.912 1.612 1.5915 1.0789 -1.1078 24390TIP3 OH229743 6.632 9.064 0.525 -0.3287 -0.0247 -0.6410 24390TIP3 H129744 6.565 9.121 0.562 1.1748 1.1258 0.4541 24390TIP3 H229745 6.604 9.049 0.435 -1.5862 1.1612 -0.4790 24391TIP3 OH229746 2.199 8.341 0.486 0.0929 -0.4429 -0.0582 24391TIP3 H129747 2.126 8.382 0.533 0.2893 -0.0218 -0.1165 24391TIP3 H229748 2.231 8.410 0.428 0.4513 -0.6730 -0.1310 24392TIP3 OH229749 4.409 7.433 11.281 -0.2144 0.6810 0.5643 24392TIP3 H129750 4.426 7.346 11.317 1.5817 -0.0166 -1.6680 24392TIP3 H229751 4.456 7.492 11.340 1.1700 -0.2290 0.4441 24393TIP3 OH229752 1.795 7.985 2.517 0.7005 0.4400 -0.1583 24393TIP3 H129753 1.829 7.933 2.444 -0.4448 1.2447 -1.3085 24393TIP3 H229754 1.820 8.075 2.495 -0.3801 0.7898 0.0188 24394TIP3 OH229755 11.494 0.964 9.088 0.0713 -0.2622 0.4148 24394TIP3 H129756 11.434 1.013 9.033 1.3995 1.4101 0.3827 24394TIP3 H229757 11.577 1.011 9.082 1.4665 -2.5555 0.3361 24395TIP3 OH229758 6.229 9.748 1.886 -0.3334 0.0541 0.1271 24395TIP3 H129759 6.154 9.795 1.849 0.1942 -1.1893 -2.8896 24395TIP3 H229760 6.210 9.656 1.868 0.3713 -0.6250 2.4915 24396TIP3 OH229761 4.914 0.401 12.979 -0.1161 -0.1192 0.9380 24396TIP3 H129762 4.907 0.340 13.053 0.3559 2.3146 3.1643 24396TIP3 H229763 5.008 0.413 12.966 -0.1976 0.5008 0.8854 24397TIP3 OH229764 5.130 6.287 9.532 0.1424 0.2355 -0.4927 24397TIP3 H129765 5.180 6.368 9.530 0.8080 -0.1326 0.5361 24397TIP3 H229766 5.179 6.228 9.475 -0.4875 0.6141 -1.4576 24398TIP3 OH229767 8.126 0.055 1.429 0.3837 0.1147 0.2771 24398TIP3 H129768 8.146 0.128 1.370 0.6792 1.0765 1.5225 24398TIP3 H229769 8.205 0.001 1.428 0.4081 0.1559 -0.1554 24399TIP3 OH229770 4.639 11.783 8.556 -0.1911 0.2358 -0.1375 24399TIP3 H129771 4.587 11.851 8.514 2.1264 1.1763 -1.6701 24399TIP3 H229772 4.637 11.710 8.494 0.1180 0.1854 -0.0868 24400TIP3 OH229773 3.329 8.189 8.739 0.5292 -0.2015 -0.1345 24400TIP3 H129774 3.314 8.270 8.690 -2.0258 -0.2600 0.4165 24400TIP3 H229775 3.334 8.121 8.672 2.6242 0.3114 -0.5990 24401TIP3 OH229776 10.164 2.007 2.079 0.5532 1.0704 0.4388 24401TIP3 H129777 10.123 1.959 2.152 0.8735 -0.4534 -0.3359 24401TIP3 H229778 10.095 2.011 2.012 0.6172 1.4496 0.3958 24402TIP3 OH229779 4.772 0.226 2.197 -0.6774 0.3280 0.3828 24402TIP3 H129780 4.732 0.177 2.125 0.0610 -0.7575 0.6941 24402TIP3 H229781 4.762 0.170 2.273 2.5519 -0.6407 0.2449 24403TIP3 OH229782 4.894 11.566 11.836 -0.2582 -0.3594 0.2239 24403TIP3 H129783 4.890 11.613 11.919 1.6216 0.4642 -0.1012 24403TIP3 H229784 4.981 11.527 11.835 -1.0942 -2.3517 -0.3520 24404TIP3 OH229785 6.553 8.258 9.866 0.4362 -0.2818 -0.3117 24404TIP3 H129786 6.566 8.298 9.780 -0.6390 2.0295 0.5236 24404TIP3 H229787 6.626 8.290 9.918 1.1731 -1.8024 -0.3545 24405TIP3 OH229788 9.164 3.714 8.999 -0.2360 -0.1138 -0.6174 24405TIP3 H129789 9.116 3.780 8.949 -0.5094 -0.2731 -0.5620 24405TIP3 H229790 9.115 3.704 9.080 -0.7660 -1.1225 -1.0499 24406TIP3 OH229791 7.496 8.495 9.478 0.1253 0.0966 -0.3237 24406TIP3 H129792 7.474 8.486 9.385 -1.0700 2.0933 -0.2980 24406TIP3 H229793 7.412 8.486 9.523 0.7935 -1.5975 0.6758 24407TIP3 OH229794 1.344 10.089 4.492 0.0110 -0.0244 0.0108 24407TIP3 H129795 1.371 10.070 4.402 -0.2244 0.5024 -0.1759 24407TIP3 H229796 1.426 10.098 4.540 0.1500 0.2259 -0.2662 24408TIP3 OH229797 9.361 4.683 9.786 -0.3499 -0.5412 -0.6583 24408TIP3 H129798 9.375 4.605 9.839 1.7564 -0.7906 -1.4653 24408TIP3 H229799 9.388 4.657 9.698 3.5907 1.8110 -0.4006 24409TIP3 OH229800 0.629 2.438 12.040 0.7735 0.1010 0.3616 24409TIP3 H129801 0.552 2.460 12.091 1.8149 1.6109 1.3795 24409TIP3 H229802 0.682 2.383 12.097 1.7256 1.4146 0.8206 24410TIP3 OH229803 5.170 10.374 9.045 0.1585 0.0938 -0.3364 24410TIP3 H129804 5.152 10.320 9.121 -1.7229 0.4784 -0.4578 24410TIP3 H229805 5.147 10.463 9.073 2.3717 0.7561 -0.4122 24411TIP3 OH229806 6.369 9.061 1.400 0.3627 0.0737 0.0143 24411TIP3 H129807 6.291 9.029 1.355 0.7018 -1.6407 0.5630 24411TIP3 H229808 6.335 9.100 1.481 0.0848 -1.1455 0.5044 24412TIP3 OH229809 1.501 6.845 0.351 -0.3231 0.4723 0.2774 24412TIP3 H129810 1.595 6.840 0.370 0.0346 1.3336 -1.1161 24412TIP3 H229811 1.494 6.912 0.283 -1.9837 0.5886 0.5301 24413TIP3 OH229812 7.267 0.503 9.813 -0.0123 -0.4223 -0.2565 24413TIP3 H129813 7.243 0.429 9.758 0.7289 -0.2866 -0.7877 24413TIP3 H229814 7.361 0.491 9.830 0.1415 0.4283 -0.4291 24414TIP3 OH229815 5.861 10.420 4.209 -0.0087 0.2417 -0.0659 24414TIP3 H129816 5.878 10.329 4.187 -0.3599 0.0564 0.4327 24414TIP3 H229817 5.879 10.426 4.303 1.2274 0.9715 -0.3168 24415TIP3 OH229818 7.310 8.513 9.941 0.4507 0.2823 -0.2550 24415TIP3 H129819 7.308 8.608 9.930 1.3175 0.4927 1.1467 24415TIP3 H229820 7.401 8.488 9.924 0.3071 -0.2479 -0.2771 24416TIP3 OH229821 9.800 5.726 0.156 0.1793 -0.2125 0.5620 24416TIP3 H129822 9.858 5.652 0.139 0.2105 -0.6542 2.3778 24416TIP3 H229823 9.737 5.725 0.083 1.7523 -0.3869 -0.8359 24417TIP3 OH229824 10.784 0.653 9.413 -0.1996 -0.4145 0.2355 24417TIP3 H129825 10.812 0.562 9.427 -0.5250 -0.4096 0.9758 24417TIP3 H229826 10.862 0.698 9.382 -0.0193 -0.9359 -0.0878 24418TIP3 OH229827 6.855 4.748 12.392 -0.0964 -0.3158 -0.5098 24418TIP3 H129828 6.862 4.828 12.444 0.9478 -0.8615 0.2236 24418TIP3 H229829 6.763 4.746 12.364 -0.2935 0.8052 -0.0164 24419TIP3 OH229830 0.116 11.389 0.929 -0.4600 0.1052 0.3514 24419TIP3 H129831 0.085 11.479 0.916 -0.3514 -0.0053 -0.7498 24419TIP3 H229832 0.173 11.395 1.006 -1.3814 0.7455 1.0144 24420TIP3 OH229833 0.562 6.928 11.860 -0.2838 -0.0403 -0.0288 24420TIP3 H129834 0.517 6.972 11.788 0.5933 0.2481 -0.4128 24420TIP3 H229835 0.595 6.999 11.915 0.0887 -0.2406 0.0063 24421TIP3 OH229836 4.867 1.306 10.573 -0.3107 -0.3011 -0.2220 24421TIP3 H129837 4.958 1.333 10.579 -0.6085 0.4559 1.6440 24421TIP3 H229838 4.818 1.379 10.613 -1.3540 -2.5165 2.8987 24422TIP3 OH229839 6.424 8.037 11.049 0.5157 0.1539 -0.3039 24422TIP3 H129840 6.477 7.978 10.996 -0.1288 -0.8743 0.1659 24422TIP3 H229841 6.449 8.017 11.139 0.3403 0.6456 -0.1451 24423TIP3 OH229842 4.471 8.510 1.962 0.0134 0.2747 -0.5085 24423TIP3 H129843 4.471 8.581 2.026 1.3516 -1.1060 1.1013 24423TIP3 H229844 4.384 8.514 1.922 -1.1052 0.8088 1.8226 24424TIP3 OH229845 2.574 3.857 3.846 -0.1160 0.1842 0.0609 24424TIP3 H129846 2.623 3.839 3.927 0.7064 -1.2772 -0.7307 24424TIP3 H229847 2.503 3.793 3.846 -1.0575 1.1787 0.3410 24425TIP3 OH229848 4.388 11.548 3.532 0.4144 -0.0664 0.1210 24425TIP3 H129849 4.414 11.637 3.506 0.9089 -0.5072 -0.9656 24425TIP3 H229850 4.300 11.538 3.498 -0.0329 0.3537 1.1295 24426TIP3 OH229851 5.465 1.390 4.297 -0.8586 -0.5228 0.5616 24426TIP3 H129852 5.410 1.328 4.250 -0.7858 -0.5743 0.5444 24426TIP3 H229853 5.405 1.436 4.356 -1.1228 0.2273 -0.2789 24427TIP3 OH229854 3.735 11.385 3.356 -0.2253 -0.7317 0.4384 24427TIP3 H129855 3.802 11.317 3.358 1.9462 1.2237 -0.0647 24427TIP3 H229856 3.707 11.388 3.264 -1.4568 -1.9102 0.7516 24428TIP3 OH229857 7.190 3.800 11.919 0.1675 -0.2858 -0.1613 24428TIP3 H129858 7.156 3.887 11.902 -1.2707 -0.2575 2.4212 24428TIP3 H229859 7.127 3.741 11.878 -0.3800 -0.1287 0.4304 24429TIP3 OH229860 5.212 3.649 12.873 -0.1693 0.1127 0.7217 24429TIP3 H129861 5.204 3.600 12.791 -1.6390 0.1770 0.7946 24429TIP3 H229862 5.231 3.583 12.939 0.8131 0.0334 0.3759 24430TIP3 OH229863 9.093 6.281 10.532 0.2136 -0.1583 0.5245 24430TIP3 H129864 9.154 6.228 10.481 -0.4351 1.0623 -1.6331 24430TIP3 H229865 9.060 6.221 10.599 -1.0359 -2.7801 -2.2192 24431TIP3 OH229866 3.296 6.116 10.918 -0.1933 0.5513 0.7074 24431TIP3 H129867 3.210 6.158 10.909 -0.8152 -0.9225 -0.6310 24431TIP3 H229868 3.310 6.070 10.836 2.0578 0.9898 0.7693 24432TIP3 OH229869 6.365 5.989 9.444 0.1264 0.5052 0.7133 24432TIP3 H129870 6.331 6.035 9.520 -2.1513 1.4183 -0.7540 24432TIP3 H229871 6.394 6.058 9.385 -1.0368 -0.0152 -0.5012 24433TIP3 OH229872 6.961 3.341 8.476 -0.3548 -0.0220 -0.0865 24433TIP3 H129873 6.896 3.402 8.509 0.4523 1.1623 -0.6229 24433TIP3 H229874 6.970 3.363 8.383 1.0074 0.0443 0.0423 24434TIP3 OH229875 11.121 10.185 10.483 -0.1877 -0.5623 0.1448 24434TIP3 H129876 11.185 10.221 10.422 0.9981 -1.8439 0.5933 24434TIP3 H229877 11.041 10.176 10.431 0.6001 -0.9504 -1.0359 24435TIP3 OH229878 11.282 2.579 3.041 0.2218 -0.3557 -0.0071 24435TIP3 H129879 11.234 2.534 2.970 0.0072 -0.0417 -0.0615 24435TIP3 H229880 11.224 2.650 3.068 0.8924 0.3800 -0.4524 24436TIP3 OH229881 1.889 8.928 2.551 0.6273 -0.8841 -0.4695 24436TIP3 H129882 1.957 8.904 2.488 0.7716 -2.0921 0.1211 24436TIP3 H229883 1.815 8.871 2.530 0.4271 -0.8038 0.0076 24437TIP3 OH229884 7.838 6.776 12.190 -0.1091 0.0704 0.0491 24437TIP3 H129885 7.926 6.775 12.152 -0.2822 -0.0401 -0.3489 24437TIP3 H229886 7.853 6.796 12.282 0.7607 -3.9284 1.0010 24438TIP3 OH229887 10.484 2.578 10.301 -0.6449 0.0272 -0.2115 24438TIP3 H129888 10.399 2.593 10.259 -1.5441 0.4595 1.6501 24438TIP3 H229889 10.468 2.503 10.360 -0.0879 0.8395 1.0134 24439TIP3 OH229890 8.172 6.052 10.318 -0.3518 -0.6123 0.0210 24439TIP3 H129891 8.115 6.128 10.309 -1.1992 -1.2257 0.1046 24439TIP3 H229892 8.215 6.044 10.233 -0.5457 -0.2767 -0.1089 24440TIP3 OH229893 11.119 8.569 4.414 0.3897 0.3491 0.1339 24440TIP3 H129894 11.176 8.527 4.478 -1.4779 -1.9942 0.3751 24440TIP3 H229895 11.155 8.543 4.329 1.1267 0.9920 0.2389 24441TIP3 OH229896 1.246 8.456 12.125 -0.0140 0.2222 0.0849 24441TIP3 H129897 1.210 8.433 12.040 0.1117 0.2943 0.0105 24441TIP3 H229898 1.299 8.380 12.151 0.5466 0.4948 -0.2441 24442TIP3 OH229899 6.574 3.342 9.586 -0.1034 0.9362 -0.3505 24442TIP3 H129900 6.599 3.289 9.662 0.8865 -0.6180 -1.6853 24442TIP3 H229901 6.479 3.354 9.595 0.0000 0.8146 1.1225 24443TIP3 OH229902 11.156 0.073 8.538 0.2504 0.9157 0.3327 24443TIP3 H129903 11.118 0.131 8.604 -0.7217 0.2018 0.4182 24443TIP3 H229904 11.244 0.108 8.522 -0.7046 3.0782 -0.4544 24444TIP3 OH229905 6.579 1.529 12.838 -0.0197 -0.8070 -0.1347 24444TIP3 H129906 6.662 1.555 12.878 -0.4279 -1.3319 1.0834 24444TIP3 H229907 6.575 1.434 12.849 -0.6314 -0.8276 -0.4730 24445TIP3 OH229908 2.621 4.785 12.231 -0.3304 0.6141 -0.0487 24445TIP3 H129909 2.555 4.800 12.298 0.2984 -0.7285 0.9035 24445TIP3 H229910 2.668 4.706 12.259 1.4843 1.3444 -0.8451 24446TIP3 OH229911 9.310 1.402 10.251 0.3300 -0.0924 -0.2339 24446TIP3 H129912 9.379 1.392 10.316 0.1811 0.3182 -0.0108 24446TIP3 H229913 9.344 1.357 10.173 0.8742 0.1504 -0.1453 24447TIP3 OH229914 7.724 1.850 1.897 -0.2081 -0.1846 0.0634 24447TIP3 H129915 7.699 1.892 1.814 -1.2413 0.8385 0.8749 24447TIP3 H229916 7.690 1.761 1.890 -0.1301 -0.1661 -0.6724 24448TIP3 OH229917 10.169 0.804 4.644 0.4128 0.0781 -0.9515 24448TIP3 H129918 10.113 0.734 4.676 -0.8502 0.4519 -2.2181 24448TIP3 H229919 10.195 0.853 4.722 1.7869 -2.0562 0.0397 24449TIP3 OH229920 0.934 3.576 0.803 -0.0740 -0.2954 0.1347 24449TIP3 H129921 0.846 3.611 0.815 -0.4534 -0.6156 -1.4539 24449TIP3 H229922 0.978 3.639 0.746 0.6581 -0.2620 0.7218 24450TIP3 OH229923 9.312 7.638 11.042 -0.0431 0.6300 -0.1142 24450TIP3 H129924 9.298 7.557 11.092 1.8883 0.6522 0.5111 24450TIP3 H229925 9.223 7.671 11.026 -0.8922 -1.5660 -0.3395 24451TIP3 OH229926 3.334 8.838 12.580 0.6840 -0.5716 0.4207 24451TIP3 H129927 3.366 8.904 12.642 -2.0131 1.3143 -0.0211 24451TIP3 H229928 3.382 8.857 12.499 0.5350 0.3400 0.5339 24452TIP3 OH229929 11.060 0.597 9.857 0.0212 0.6699 -0.3210 24452TIP3 H129930 10.986 0.538 9.841 1.0602 -1.3792 1.7419 24452TIP3 H229931 11.128 0.567 9.797 0.1262 0.6190 -0.1769 24453TIP3 OH229932 11.648 5.452 2.720 0.0979 -0.7392 -0.4385 24453TIP3 H129933 11.735 5.454 2.761 -0.4922 -0.6360 0.8565 24453TIP3 H229934 11.594 5.508 2.776 -0.5070 0.2818 -1.9812 24454TIP3 OH229935 10.660 8.099 2.405 -0.0652 0.5422 0.4894 24454TIP3 H129936 10.592 8.050 2.451 0.0716 -0.7445 -0.6229 24454TIP3 H229937 10.612 8.157 2.346 -0.2687 -1.3687 -1.3329 24455TIP3 OH229938 5.687 4.095 0.313 0.7655 -0.7972 0.2890 24455TIP3 H129939 5.779 4.079 0.330 0.8005 -1.3093 -0.3432 24455TIP3 H229940 5.663 4.032 0.246 0.1828 -0.0584 -0.2189 24456TIP3 OH229941 8.981 5.989 2.942 0.0263 0.2774 -0.4364 24456TIP3 H129942 9.064 5.941 2.937 0.8804 1.7984 -1.6772 24456TIP3 H229943 8.933 5.946 3.012 2.0437 -0.3841 0.6196 24457TIP3 OH229944 11.877 4.875 12.501 0.9078 0.4011 -0.2006 24457TIP3 H129945 11.960 4.829 12.490 0.1006 -1.2158 0.0467 24457TIP3 H229946 11.838 4.836 12.579 0.0196 1.2996 -0.1669 24458TIP3 OH229947 10.271 10.777 1.850 -0.8697 -0.3452 0.6504 24458TIP3 H129948 10.292 10.837 1.779 -2.4382 0.3871 0.7587 24458TIP3 H229949 10.339 10.709 1.846 0.2272 0.7638 -0.2465 24459TIP3 OH229950 2.344 1.143 10.821 0.4145 -0.0138 0.4110 24459TIP3 H129951 2.365 1.049 10.823 -0.4472 -0.2265 2.4666 24459TIP3 H229952 2.249 1.146 10.815 0.5285 0.8206 -1.8189 24460TIP3 OH229953 8.136 7.861 10.573 -0.3542 0.4368 -0.4440 24460TIP3 H129954 8.213 7.917 10.577 -0.4340 0.5332 -0.2523 24460TIP3 H229955 8.171 7.772 10.565 -0.2084 0.3893 0.6451 24461TIP3 OH229956 5.817 5.724 9.108 -0.2015 0.5626 -0.1194 24461TIP3 H129957 5.858 5.787 9.168 -1.3412 0.7935 0.4467 24461TIP3 H229958 5.741 5.771 9.073 -1.5078 -0.7087 0.8686 24462TIP3 OH229959 11.625 1.399 8.549 -0.2224 0.3602 -0.1444 24462TIP3 H129960 11.563 1.328 8.564 -0.9728 1.3401 1.8907 24462TIP3 H229961 11.594 1.442 8.470 -1.2731 -0.0601 0.0282 24463TIP3 OH229962 1.435 10.462 11.407 -0.3758 -0.8052 0.5652 24463TIP3 H129963 1.383 10.455 11.487 0.9555 -2.5450 1.3517 24463TIP3 H229964 1.390 10.405 11.345 -1.1510 0.1833 0.2001 24464TIP3 OH229965 7.804 9.037 9.337 -0.7541 0.3187 0.0296 24464TIP3 H129966 7.765 9.087 9.266 -0.2311 -0.2688 -0.6825 24464TIP3 H229967 7.731 9.020 9.397 -0.7456 2.9021 0.9200 24465TIP3 OH229968 9.507 10.618 1.209 0.3234 0.2820 -0.1501 24465TIP3 H129969 9.511 10.613 1.114 1.5550 -0.2213 -0.0918 24465TIP3 H229970 9.543 10.705 1.230 1.1414 -0.0632 -0.0997 24466TIP3 OH229971 0.806 9.510 8.873 -0.2101 -0.6350 -0.8975 24466TIP3 H129972 0.780 9.508 8.781 1.6584 0.5547 -1.4943 24466TIP3 H229973 0.763 9.588 8.908 2.5828 1.5211 -1.9656 24467TIP3 OH229974 0.553 5.799 10.062 -0.7085 0.3920 -0.1870 24467TIP3 H129975 0.623 5.771 10.121 -1.5384 2.7215 2.0827 24467TIP3 H229976 0.475 5.755 10.096 -0.8592 0.1302 -0.8589 24468TIP3 OH229977 5.012 11.695 10.044 -0.2093 0.3180 -0.5699 24468TIP3 H129978 4.996 11.617 9.992 -2.3614 0.1555 0.2433 24468TIP3 H229979 4.975 11.675 10.130 1.6908 1.2275 0.5097 24469TIP3 OH229980 6.366 1.000 1.971 0.0143 -0.0309 -0.0311 24469TIP3 H129981 6.418 1.075 1.941 0.1290 -0.3598 -0.6642 24469TIP3 H229982 6.431 0.931 1.988 -0.1565 -0.2294 -0.1798 24470TIP3 OH229983 2.193 2.893 2.511 0.3682 -0.0894 -0.4871 24470TIP3 H129984 2.200 2.965 2.450 0.8516 0.0732 -0.2435 24470TIP3 H229985 2.244 2.921 2.588 0.5899 -0.6944 -0.4058 24471TIP3 OH229986 4.854 4.144 1.397 -0.0219 -0.2813 0.2344 24471TIP3 H129987 4.781 4.085 1.381 -1.2539 1.0584 0.7072 24471TIP3 H229988 4.819 4.212 1.455 2.0949 -0.5626 1.9631 24472TIP3 OH229989 11.508 8.622 9.897 -0.5751 0.2095 -0.0413 24472TIP3 H129990 11.507 8.542 9.949 -3.0311 -0.2069 -0.6136 24472TIP3 H229991 11.579 8.674 9.935 1.2999 -2.3215 0.1302 24473TIP3 OH229992 4.142 3.310 0.402 0.4838 -0.2330 -0.0103 24473TIP3 H129993 4.140 3.353 0.487 0.5018 0.8963 -0.5585 24473TIP3 H229994 4.050 3.290 0.383 0.5876 -1.6709 0.8207 24474TIP3 OH229995 10.341 10.681 4.894 0.7765 0.5965 0.2618 24474TIP3 H129996 10.249 10.703 4.906 0.2735 -0.7903 -0.7375 24474TIP3 H229997 10.369 10.735 4.820 0.0694 -0.6938 -0.9895 24475TIP3 OH229998 2.209 2.889 0.047 0.8767 -0.2742 0.4852 24475TIP3 H129999 2.162 2.906 -0.035 -2.9712 -2.7315 1.9242 24475TIP3 H230000 2.179 2.957 0.107 -0.2721 -1.3488 1.1710 24476TIP3 OH230001 3.664 5.336 3.715 -0.9083 -0.0589 -0.2368 24476TIP3 H130002 3.622 5.255 3.686 1.1555 -1.9018 1.5475 24476TIP3 H230003 3.607 5.405 3.684 -2.2154 -2.1268 -2.8065 24477TIP3 OH230004 9.794 9.073 10.245 0.3614 0.0085 0.0735 24477TIP3 H130005 9.783 9.055 10.151 -1.6593 1.6610 -0.0791 24477TIP3 H230006 9.802 8.987 10.285 1.1179 -0.7417 -1.5830 24478TIP3 OH230007 4.076 8.466 5.082 -0.3310 0.2516 -0.1822 24478TIP3 H130008 4.037 8.554 5.078 0.9116 0.8242 -0.2256 24478TIP3 H230009 4.068 8.441 5.174 1.4190 1.4521 0.3530 24479TIP3 OH230010 3.665 1.797 3.666 0.8048 -0.7491 -0.2016 24479TIP3 H130011 3.705 1.808 3.579 1.5525 -1.6340 0.0200 24479TIP3 H230012 3.573 1.779 3.647 0.7252 0.1666 -0.7644 24480TIP3 OH230013 9.430 8.591 12.763 -0.7499 -0.7047 -0.1197 24480TIP3 H130014 9.356 8.534 12.784 -2.4224 1.1197 -0.8286 24480TIP3 H230015 9.397 8.680 12.774 1.4653 0.1957 -0.1049 24481TIP3 OH230016 2.915 3.515 8.965 0.0550 -0.2278 0.2238 24481TIP3 H130017 2.954 3.427 8.964 -1.0286 -0.7756 1.8209 24481TIP3 H230018 2.968 3.564 9.028 -0.2788 -0.2201 0.5033 24482TIP3 OH230019 2.116 9.375 10.749 -0.0358 0.6361 0.7361 24482TIP3 H130020 2.108 9.359 10.843 0.2847 -1.9077 0.4122 24482TIP3 H230021 2.030 9.408 10.722 0.2387 2.5764 2.0689 24483TIP3 OH230022 9.638 7.663 0.617 -0.0418 0.3345 0.3142 24483TIP3 H130023 9.673 7.741 0.659 0.7098 0.5096 -0.6013 24483TIP3 H230024 9.543 7.676 0.617 0.0612 1.0966 0.4552 24484TIP3 OH230025 7.899 0.156 12.554 -0.0358 0.5358 0.3162 24484TIP3 H130026 7.964 0.195 12.612 1.3650 -1.5839 0.2880 24484TIP3 H230027 7.947 0.137 12.474 -0.6336 -1.0864 0.2948 24485TIP3 OH230028 3.060 5.231 8.900 0.2740 0.3181 0.5199 24485TIP3 H130029 3.129 5.165 8.902 -0.5224 -0.6734 -1.6209 24485TIP3 H230030 3.095 5.300 8.844 -0.3059 -0.0017 -0.2404 24486TIP3 OH230031 10.513 10.016 3.511 -0.0334 -0.6169 0.3170 24486TIP3 H130032 10.580 9.989 3.574 0.6578 -0.8162 -0.4868 24486TIP3 H230033 10.440 9.956 3.527 0.2656 -0.8861 0.6944 24487TIP3 OH230034 1.260 3.123 10.545 -0.3418 -0.1588 0.5148 24487TIP3 H130035 1.204 3.200 10.537 -0.6964 -0.6071 -2.9308 24487TIP3 H230036 1.345 3.158 10.573 -0.8957 1.2491 0.5090 24488TIP3 OH230037 10.983 8.003 10.744 -0.1729 0.0010 -0.2250 24488TIP3 H130038 11.068 8.006 10.700 -0.1211 3.9529 -0.1837 24488TIP3 H230039 10.924 8.050 10.685 -1.9626 -1.1250 0.5744 24489TIP3 OH230040 7.069 4.166 9.321 0.0103 0.0417 -0.3417 24489TIP3 H130041 6.987 4.130 9.287 0.8075 -0.7162 -1.5279 24489TIP3 H230042 7.042 4.227 9.389 -1.5790 0.4644 -1.3126 24490TIP3 OH230043 5.613 5.888 1.880 0.0594 0.5503 -0.5526 24490TIP3 H130044 5.570 5.908 1.798 2.5070 -0.2343 -2.1443 24490TIP3 H230045 5.621 5.792 1.881 0.7519 0.5994 0.1882 24491TIP3 OH230046 1.667 0.882 9.339 -0.5038 0.1026 0.1776 24491TIP3 H130047 1.703 0.960 9.382 1.6382 1.4503 -3.6051 24491TIP3 H230048 1.585 0.911 9.300 -0.2713 0.1461 -0.2827 24492TIP3 OH230049 10.507 7.219 8.520 0.4741 0.0082 -0.0170 24492TIP3 H130050 10.567 7.243 8.449 0.8040 0.0624 0.2769 24492TIP3 H230051 10.481 7.129 8.500 2.2337 -0.7482 0.9204 24493TIP3 OH230052 9.616 1.872 1.694 -0.5170 0.2772 0.3575 24493TIP3 H130053 9.605 1.797 1.635 -0.3329 -1.3881 2.3362 24493TIP3 H230054 9.711 1.884 1.699 -0.5645 1.2338 -0.5983 24494TIP3 OH230055 11.352 3.147 1.283 0.1720 -0.5075 0.3198 24494TIP3 H130056 11.268 3.113 1.313 -0.4326 1.2240 0.7095 24494TIP3 H230057 11.366 3.227 1.335 0.8723 0.5677 -1.4169 24495TIP3 OH230058 10.397 1.235 0.870 0.0916 0.3016 0.6196 24495TIP3 H130059 10.441 1.287 0.803 -1.1583 0.4594 -0.1046 24495TIP3 H230060 10.350 1.167 0.821 -0.6317 0.2677 1.3436 24496TIP3 OH230061 -0.002 5.654 2.565 0.5575 0.2109 -0.6377 24496TIP3 H130062 0.060 5.663 2.493 0.5541 1.1471 -0.5276 24496TIP3 H230063 0.046 5.683 2.642 0.7875 -1.4411 -0.1222 24497TIP3 OH230064 7.385 6.643 9.206 0.4048 0.6361 0.0776 24497TIP3 H130065 7.337 6.716 9.245 -0.3194 0.5654 -0.6455 24497TIP3 H230066 7.356 6.566 9.254 -0.5639 0.5346 -0.6379 24498TIP3 OH230067 5.465 2.493 0.090 -0.9010 0.7954 -0.7756 24498TIP3 H130068 5.509 2.470 0.008 -0.1241 -0.6692 0.0120 24498TIP3 H230069 5.417 2.574 0.069 2.6572 2.9616 -1.5591 24499TIP3 OH230070 0.123 5.049 1.367 0.0564 0.2148 -0.4923 24499TIP3 H130071 0.164 5.039 1.281 1.2368 -3.5335 0.3070 24499TIP3 H230072 0.179 5.110 1.414 0.4677 0.8403 -1.7479 24500TIP3 OH230073 3.827 10.112 10.140 0.7864 0.0218 0.3558 24500TIP3 H130074 3.858 10.187 10.090 0.1864 -0.5480 -0.9138 24500TIP3 H230075 3.903 10.055 10.149 1.1136 0.5317 0.8683 24501TIP3 OH230076 9.009 0.032 12.298 0.9567 0.1475 -0.0012 24501TIP3 H130077 9.080 0.072 12.349 1.4898 1.9216 -1.9535 24501TIP3 H230078 8.929 0.071 12.333 1.1809 0.1629 0.4985 24502TIP3 OH230079 2.755 6.717 3.527 0.3249 -0.1038 -0.0061 24502TIP3 H130080 2.774 6.809 3.508 0.0064 0.2340 1.2003 24502TIP3 H230081 2.841 6.678 3.540 0.4208 0.4993 1.4234 24503TIP3 OH230082 4.848 5.148 3.069 -0.3288 -0.5775 0.1914 24503TIP3 H130083 4.887 5.115 3.150 -1.7105 -0.1649 1.0490 24503TIP3 H230084 4.855 5.074 3.008 0.4012 -1.0137 0.7828 24504TIP3 OH230085 11.532 11.845 0.488 0.2804 0.0283 0.0550 24504TIP3 H130086 11.450 11.820 0.530 0.2824 0.3865 0.2747 24504TIP3 H230087 11.588 11.874 0.560 1.5386 -2.6083 0.2836 24505TIP3 OH230088 2.267 10.416 1.786 0.1640 -0.4765 -0.4754 24505TIP3 H130089 2.237 10.343 1.841 -2.4324 0.9969 0.2168 24505TIP3 H230090 2.278 10.377 1.699 -0.8237 -1.7709 -0.0610 24506TIP3 OH230091 9.258 1.046 1.601 0.1842 0.0657 0.2737 24506TIP3 H130092 9.309 0.966 1.589 0.3719 0.0525 1.0958 24506TIP3 H230093 9.188 1.040 1.536 0.2675 -0.7022 0.2458 24507TIP3 OH230094 5.207 1.471 0.988 -0.4674 -0.6498 0.0031 24507TIP3 H130095 5.171 1.383 0.997 0.7454 -1.2962 -1.0531 24507TIP3 H230096 5.142 1.528 1.028 -0.5242 -2.1729 2.2425 24508TIP3 OH230097 6.235 9.965 2.230 -0.4920 0.0604 0.1643 24508TIP3 H130098 6.228 9.967 2.326 -0.0821 0.7553 0.1896 24508TIP3 H230099 6.209 9.877 2.206 -1.9899 0.2768 0.8200 24509TIP3 OH230100 2.738 1.123 2.939 0.0685 -0.0941 -0.3027 24509TIP3 H130101 2.694 1.113 3.023 -0.4535 -1.8591 -0.7428 24509TIP3 H230102 2.668 1.119 2.874 0.7344 -2.4290 -0.9847 24510TIP3 OH230103 8.574 3.249 9.730 -0.1321 0.7201 0.0748 24510TIP3 H130104 8.524 3.186 9.678 -1.3442 2.3983 -0.8778 24510TIP3 H230105 8.522 3.260 9.810 -0.5752 1.4105 -0.3000 24511TIP3 OH230106 7.546 2.936 3.863 0.1111 -0.0989 0.2221 24511TIP3 H130107 7.516 2.979 3.783 1.5504 -0.3726 -0.5003 24511TIP3 H230108 7.484 2.965 3.931 -0.7224 0.6908 -0.8349 24512TIP3 OH230109 7.768 9.265 10.422 -0.0458 0.2146 -0.3316 24512TIP3 H130110 7.775 9.191 10.362 0.0897 0.4488 -0.6095 24512TIP3 H230111 7.846 9.258 10.478 0.5476 0.7648 -1.0711 24513TIP3 OH230112 8.456 9.258 4.070 -0.6654 -0.0962 -0.6567 24513TIP3 H130113 8.509 9.279 4.147 -0.3732 0.0084 -0.8884 24513TIP3 H230114 8.506 9.191 4.024 -1.0113 -0.4214 -0.5709 24514TIP3 OH230115 10.205 1.403 9.480 0.6825 0.1730 0.0811 24514TIP3 H130116 10.190 1.340 9.550 1.5997 0.1941 0.3024 24514TIP3 H230117 10.288 1.445 9.503 0.9562 0.2298 -0.9800 24515TIP3 OH230118 9.100 6.400 4.081 0.4878 0.2533 0.5165 24515TIP3 H130119 9.129 6.398 4.172 1.5533 0.0735 0.1927 24515TIP3 H230120 9.010 6.433 4.085 0.2472 -0.4671 1.6892 24516TIP3 OH230121 0.736 6.895 1.764 0.2627 0.3587 -0.2138 24516TIP3 H130122 0.644 6.882 1.787 0.0869 1.1493 -0.4425 24516TIP3 H230123 0.784 6.838 1.824 -0.4046 -0.5617 -0.5235 24517TIP3 OH230124 7.114 8.958 7.825 -0.2729 0.5994 0.4408 24517TIP3 H130125 7.021 8.942 7.837 -0.2012 -0.2048 -0.0081 24517TIP3 H230126 7.157 8.889 7.877 0.1051 1.8679 1.9050 24518TIP3 OH230127 2.656 0.943 4.658 0.6039 0.1762 -0.0713 24518TIP3 H130128 2.618 0.895 4.584 0.4115 -1.0314 0.7868 24518TIP3 H230129 2.679 1.028 4.621 1.0304 -0.5880 -1.6626 24519TIP3 OH230130 11.646 6.298 0.238 0.5005 -0.1742 0.0654 24519TIP3 H130131 11.615 6.380 0.200 -2.2010 -0.1412 2.0464 24519TIP3 H230132 11.605 6.230 0.185 1.0905 -0.2427 -0.3181 24520TIP3 OH230133 8.304 9.188 9.822 -0.0503 0.1503 -0.1350 24520TIP3 H130134 8.305 9.176 9.917 2.7927 0.6021 -0.0298 24520TIP3 H230135 8.351 9.112 9.788 -0.7385 0.1683 -1.1794 24521TIP3 OH230136 11.842 7.229 3.621 0.2772 0.8324 -0.4408 24521TIP3 H130137 11.869 7.259 3.708 0.3414 -0.2594 -0.0645 24521TIP3 H230138 11.775 7.164 3.639 1.5249 -0.7012 -1.1083 24522TIP3 OH230139 9.078 1.252 9.212 -0.0630 0.3661 1.0746 24522TIP3 H130140 8.999 1.234 9.161 2.2025 -0.5495 -2.4314 24522TIP3 H230141 9.081 1.348 9.217 0.5121 0.6542 -2.3218 24523TIP3 OH230142 6.889 9.376 12.588 -0.6722 0.9486 -0.2054 24523TIP3 H130143 6.809 9.323 12.576 0.0882 -0.0223 -1.2195 24523TIP3 H230144 6.907 9.411 12.501 0.1574 0.9361 -0.0403 24524TIP3 OH230145 8.270 5.922 2.296 0.7656 -0.2675 -0.1668 24524TIP3 H130146 8.227 5.932 2.381 0.5665 -3.8308 0.3018 24524TIP3 H230147 8.201 5.890 2.238 1.4219 -0.1179 -1.0435 24525TIP3 OH230148 9.763 11.599 2.924 0.2999 0.0296 0.1770 24525TIP3 H130149 9.702 11.529 2.949 -1.3397 0.1723 -2.8994 24525TIP3 H230150 9.711 11.680 2.933 -0.4695 0.0766 -3.3745 24526TIP3 OH230151 9.072 11.469 12.124 -0.3282 -0.0894 -0.0617 24526TIP3 H130152 9.142 11.433 12.070 0.5039 -0.8489 1.4577 24526TIP3 H230153 9.035 11.540 12.071 1.7128 0.4718 -0.8321 24527TIP3 OH230154 7.422 1.024 2.510 0.4356 -0.9544 -0.1494 24527TIP3 H130155 7.489 1.069 2.562 0.9866 -1.9379 0.0108 24527TIP3 H230156 7.447 1.040 2.419 -0.5074 0.7369 -0.1527 24528TIP3 OH230157 7.173 4.178 1.610 0.5448 0.4335 0.0702 24528TIP3 H130158 7.085 4.174 1.646 0.9064 -0.0323 0.9291 24528TIP3 H230159 7.169 4.248 1.544 -0.4754 0.3588 0.0399 24529TIP3 OH230160 4.551 5.484 12.295 0.3106 0.1628 -0.3281 24529TIP3 H130161 4.461 5.498 12.266 1.2217 1.2061 -2.8857 24529TIP3 H230162 4.550 5.507 12.388 -2.1004 -0.2033 -0.1979 24530TIP3 OH230163 11.667 11.276 10.475 0.1093 -0.0139 0.0849 24530TIP3 H130164 11.700 11.288 10.386 0.2044 0.9243 0.2367 24530TIP3 H230165 11.573 11.297 10.469 0.2513 0.7068 0.3331 24531TIP3 OH230166 8.660 10.349 8.891 0.0397 -0.6497 0.0625 24531TIP3 H130167 8.641 10.315 8.803 -1.8904 0.0458 0.1584 24531TIP3 H230168 8.679 10.442 8.877 -1.3022 -0.2924 0.4390 24532TIP3 OH230169 11.616 5.781 2.852 0.1646 -0.4257 0.0536 24532TIP3 H130170 11.525 5.772 2.826 0.0535 0.4445 0.1150 24532TIP3 H230171 11.618 5.856 2.911 0.3407 -2.5506 2.9982 24533TIP3 OH230172 3.703 7.226 9.481 -0.1896 -0.2186 -0.3774 24533TIP3 H130173 3.689 7.181 9.564 1.1454 -1.7417 -0.9396 24533TIP3 H230174 3.654 7.308 9.490 2.3921 1.1687 3.1334 24534TIP3 OH230175 1.669 1.331 11.285 -0.2384 0.0994 -0.6125 24534TIP3 H130176 1.724 1.340 11.363 -1.3285 1.1815 0.0728 24534TIP3 H230177 1.595 1.389 11.301 -1.0467 -0.4945 -1.9855 24535TIP3 OH230178 3.212 9.024 4.141 -0.4534 0.3500 0.3157 24535TIP3 H130179 3.208 8.979 4.226 -0.0257 1.3103 0.8624 24535TIP3 H230180 3.252 9.108 4.161 0.3314 0.3085 -0.9720 24536TIP3 OH230181 8.576 6.259 1.979 -0.2083 -0.1629 0.1100 24536TIP3 H130182 8.653 6.277 2.032 -0.3554 0.7852 0.0185 24536TIP3 H230183 8.543 6.175 2.013 0.2652 -0.0626 0.8446 24537TIP3 OH230184 5.160 7.318 11.319 0.3824 -0.1322 0.3928 24537TIP3 H130185 5.228 7.384 11.305 -0.7907 0.6872 -2.1354 24537TIP3 H230186 5.150 7.275 11.234 -2.0348 -0.4030 0.7434 24538TIP3 OH230187 6.616 6.326 9.029 -0.1409 0.5617 -0.4619 24538TIP3 H130188 6.548 6.365 9.085 -2.2376 -2.0196 -1.0354 24538TIP3 H230189 6.655 6.257 9.083 0.1447 0.2383 -1.0708 24539TIP3 OH230190 8.840 5.365 4.148 -0.5678 -0.3280 -0.1714 24539TIP3 H130191 8.796 5.327 4.072 -0.0166 1.0439 -1.2272 24539TIP3 H230192 8.770 5.410 4.195 -0.6969 -0.0344 -0.6299 24540TIP3 OH230193 5.603 2.659 11.831 0.2393 0.6915 -0.1447 24540TIP3 H130194 5.546 2.644 11.756 -1.0112 4.0210 -0.0380 24540TIP3 H230195 5.549 2.640 11.908 0.2290 0.9637 -0.0803 24541TIP3 OH230196 6.958 4.608 10.156 -0.3236 -0.6056 -0.0879 24541TIP3 H130197 6.888 4.613 10.221 -0.7680 1.4683 -0.6555 24541TIP3 H230198 6.913 4.599 10.072 0.1220 -0.2758 -0.3694 24542TIP3 OH230199 6.515 5.338 10.277 0.1738 0.3567 -0.0938 24542TIP3 H130200 6.603 5.355 10.312 0.5851 -1.8295 0.0540 24542TIP3 H230201 6.523 5.356 10.184 1.1207 -0.8959 -0.2833 24543TIP3 OH230202 0.763 8.115 1.668 0.2258 -0.9927 0.3512 24543TIP3 H130203 0.783 8.209 1.673 -0.0304 -0.9249 0.1213 24543TIP3 H230204 0.790 8.090 1.580 1.9713 -1.5357 1.0082 24544TIP3 OH230205 2.781 5.529 2.710 0.2551 -0.1647 0.5303 24544TIP3 H130206 2.874 5.508 2.719 -0.0657 -1.8437 0.3609 24544TIP3 H230207 2.748 5.530 2.800 0.8434 2.8529 0.8194 24545TIP3 OH230208 6.563 0.753 0.467 0.6424 -0.7250 0.3132 24545TIP3 H130209 6.641 0.734 0.415 0.6558 1.1402 -0.4227 24545TIP3 H230210 6.591 0.817 0.531 -0.3080 0.1625 -0.1230 24546TIP3 OH230211 10.252 7.180 11.923 -0.5889 0.6978 -0.3394 24546TIP3 H130212 10.283 7.260 11.965 2.9901 -1.2071 1.0864 24546TIP3 H230213 10.301 7.175 11.840 -0.9619 0.1110 -0.5326 24547TIP3 OH230214 6.145 11.004 11.798 -0.4405 0.3169 0.1510 24547TIP3 H130215 6.095 10.937 11.846 -0.9244 0.1394 -0.5818 24547TIP3 H230216 6.128 10.984 11.706 0.0052 1.0114 -0.0817 24548TIP3 OH230217 4.378 4.550 2.311 0.3683 -0.1672 0.1108 24548TIP3 H130218 4.303 4.491 2.317 -0.3841 0.5435 -1.5541 24548TIP3 H230219 4.443 4.501 2.259 0.1084 0.0937 -0.4725 24549TIP3 OH230220 11.791 10.306 4.111 0.4417 0.1071 -0.1708 24549TIP3 H130221 11.828 10.386 4.073 1.2067 -0.5441 -0.8361 24549TIP3 H230222 11.720 10.337 4.167 0.8623 1.2680 -0.2468 24550TIP3 OH230223 10.470 9.663 1.714 0.2190 -0.0302 -0.0924 24550TIP3 H130224 10.498 9.586 1.665 -1.8292 -1.0449 0.2347 24550TIP3 H230225 10.406 9.629 1.777 -0.4897 1.8979 0.2769 24551TIP3 OH230226 11.830 6.602 9.150 0.4412 0.5542 0.6021 24551TIP3 H130227 11.736 6.614 9.163 -0.5766 -0.4526 -3.9851 24551TIP3 H230228 11.865 6.690 9.142 -0.0790 0.9385 2.2267 24552TIP3 OH230229 9.007 5.720 2.146 -0.5119 0.0124 -0.0182 24552TIP3 H130230 8.997 5.672 2.063 1.4933 0.2874 -0.4591 24552TIP3 H230231 9.043 5.805 2.121 -2.0060 0.9795 0.9652 24553TIP3 OH230232 10.133 3.851 3.256 0.4615 0.1479 -0.0299 24553TIP3 H130233 10.130 3.813 3.168 -2.0584 2.1421 -0.9416 24553TIP3 H230234 10.188 3.929 3.246 -1.0540 1.2296 -0.3016 24554TIP3 OH230235 2.876 9.944 12.841 0.9070 -0.4882 -0.0872 24554TIP3 H130236 2.905 9.957 12.931 -0.8375 1.0338 0.3066 24554TIP3 H230237 2.931 10.003 12.789 1.0505 -0.4273 0.1350 24555TIP3 OH230238 2.886 0.127 12.752 0.3867 -0.4438 0.3295 24555TIP3 H130239 2.885 0.159 12.842 1.0447 0.8469 -0.0865 24555TIP3 H230240 2.871 0.206 12.699 0.5081 -1.0968 -0.6987 24556TIP3 OH230241 6.299 0.311 10.017 -0.3785 -0.6171 -0.3713 24556TIP3 H130242 6.244 0.383 10.046 1.7807 1.0664 -0.2491 24556TIP3 H230243 6.319 0.262 10.096 1.9672 1.4706 0.4734 24557TIP3 OH230244 8.256 0.972 8.873 0.3191 0.5243 -0.3917 24557TIP3 H130245 8.351 0.978 8.858 0.2824 -1.5525 -1.8654 24557TIP3 H230246 8.248 0.933 8.960 0.8328 -0.1282 -0.6346 24558TIP3 OH230247 7.442 4.084 10.018 0.0778 0.2831 0.0809 24558TIP3 H130248 7.384 4.160 10.010 0.4368 0.4882 -0.6177 24558TIP3 H230249 7.401 4.030 10.085 -0.3411 0.9520 0.3732 24559TIP3 OH230250 7.073 6.660 0.550 0.1943 0.5817 0.4196 24559TIP3 H130251 7.137 6.687 0.617 0.2269 -0.8340 0.9820 24559TIP3 H230252 6.994 6.710 0.571 0.1070 -0.0678 1.7188 24560TIP3 OH230253 0.698 10.773 9.022 -0.0340 -0.1871 -0.0663 24560TIP3 H130254 0.654 10.718 9.087 0.8141 0.8721 1.4747 24560TIP3 H230255 0.673 10.862 9.046 0.4138 0.2434 -1.1325 24561TIP3 OH230256 9.155 0.451 4.509 -0.0452 -0.6452 -0.0549 24561TIP3 H130257 9.097 0.382 4.542 0.0588 -0.9060 -0.4173 24561TIP3 H230258 9.120 0.532 4.549 -2.0191 -0.4764 -1.9120 24562TIP3 OH230259 8.073 4.156 9.439 -0.1069 -0.4884 0.2548 24562TIP3 H130260 8.125 4.217 9.490 0.4829 -0.3878 -0.4506 24562TIP3 H230261 8.122 4.145 9.357 -2.6485 2.0771 -1.8351 24563TIP3 OH230262 2.015 9.925 11.505 -0.1210 0.2835 0.2593 24563TIP3 H130263 1.944 9.891 11.559 -0.8603 0.7734 -0.3716 24563TIP3 H230264 2.058 9.848 11.470 -1.9401 -0.0669 -1.3757 24564TIP3 OH230265 4.366 0.737 7.643 0.3464 0.3854 0.5580 24564TIP3 H130266 4.411 0.782 7.572 -0.8100 -1.4902 -1.5198 24564TIP3 H230267 4.291 0.792 7.664 -0.5028 0.0019 -1.2547 24565TIP3 OH230268 10.600 0.158 3.096 -0.1643 -0.3809 -0.6799 24565TIP3 H130269 10.544 0.235 3.082 -0.1674 -0.2067 0.2001 24565TIP3 H230270 10.629 0.133 3.008 -2.8888 -1.4440 -1.3725 24566TIP3 OH230271 9.275 2.817 10.031 -0.4428 0.0080 -0.3003 24566TIP3 H130272 9.256 2.893 10.086 -0.7655 0.6731 -1.3004 24566TIP3 H230273 9.318 2.755 10.090 -1.8612 0.1895 0.9911 24567TIP3 OH230274 3.090 4.439 8.722 -0.4519 -0.2375 0.2282 24567TIP3 H130275 3.058 4.349 8.731 -1.6001 -0.1123 -2.0010 24567TIP3 H230276 3.082 4.476 8.810 -2.7671 -1.4437 0.6060 24568TIP3 OH230277 1.158 1.272 10.808 0.2882 0.6276 -0.0139 24568TIP3 H130278 1.067 1.283 10.782 0.5188 0.5696 -0.8782 24568TIP3 H230279 1.190 1.200 10.754 0.5799 -0.0043 0.9840 24569TIP3 OH230280 7.098 11.817 1.779 -0.1842 0.4451 0.2258 24569TIP3 H130281 7.006 11.794 1.780 -0.2390 0.6140 -0.3827 24569TIP3 H230282 7.138 11.760 1.844 -1.0240 1.7121 1.9169 24570TIP3 OH230283 3.302 8.122 0.208 -0.5727 -0.1863 0.7554 24570TIP3 H130284 3.362 8.054 0.238 0.6556 0.3116 -0.4595 24570TIP3 H230285 3.233 8.124 0.274 0.2263 -1.4569 1.6786 24571TIP3 OH230286 6.902 9.763 0.939 -0.7181 -0.1593 -0.0873 24571TIP3 H130287 6.921 9.727 1.026 -0.4404 -1.7805 -0.7694 24571TIP3 H230288 6.912 9.857 0.949 -0.0397 -0.3646 1.4858 24572TIP3 OH230289 3.013 8.605 -0.005 -0.0415 0.1279 0.2744 24572TIP3 H130290 3.081 8.562 0.046 -0.5912 0.4143 1.2801 24572TIP3 H230291 3.042 8.696 -0.011 -0.2497 0.2193 0.5833 24573TIP3 OH230292 5.074 1.648 11.559 -0.5485 0.3891 0.1603 24573TIP3 H130293 5.078 1.631 11.465 -0.7308 0.7245 0.0919 24573TIP3 H230294 5.165 1.641 11.588 -0.8226 -3.0341 0.5736 24574TIP3 OH230295 8.447 5.432 12.975 -0.0078 0.5191 0.3673 24574TIP3 H130296 8.460 5.340 12.952 0.4627 0.7992 -0.5446 24574TIP3 H230297 8.492 5.442 13.059 -2.3731 -0.6888 1.8779 24575TIP3 OH230298 7.712 3.852 10.880 -0.0264 -0.3884 -0.4863 24575TIP3 H130299 7.680 3.763 10.861 0.2246 -0.0486 -2.8063 24575TIP3 H230300 7.677 3.905 10.808 0.2250 1.3204 0.6085 24576TIP3 OH230301 11.520 0.106 11.591 -0.3854 0.0308 -0.4357 24576TIP3 H130302 11.541 0.177 11.530 0.2489 0.3151 0.0960 24576TIP3 H230303 11.425 0.104 11.594 -0.5101 -1.2140 -2.8628 24577TIP3 OH230304 2.057 8.669 9.312 -0.2194 0.3131 -0.1889 24577TIP3 H130305 2.119 8.639 9.379 0.4126 0.3850 -0.7351 24577TIP3 H230306 2.038 8.591 9.260 0.2673 0.5214 -0.6920 24578TIP3 OH230307 4.399 5.128 8.219 0.1177 0.5442 -0.1233 24578TIP3 H130308 4.361 5.152 8.304 1.2537 0.6885 0.3750 24578TIP3 H230309 4.368 5.039 8.203 -1.7233 1.2105 -0.5426 24579TIP3 OH230310 9.050 11.235 2.243 -0.3155 -0.1092 0.2334 24579TIP3 H130311 9.024 11.296 2.311 -0.0384 0.0932 0.1588 24579TIP3 H230312 9.078 11.157 2.289 2.1482 0.8505 0.4928 24580TIP3 OH230313 8.913 1.775 1.861 -0.0782 -0.3253 -0.4078 24580TIP3 H130314 8.952 1.775 1.774 0.9139 0.3942 0.0169 24580TIP3 H230315 8.945 1.855 1.902 -1.8115 0.1698 0.0676 24581TIP3 OH230316 5.182 0.120 2.915 -0.2699 0.3966 0.3067 24581TIP3 H130317 5.206 0.201 2.869 1.0573 0.0958 0.4525 24581TIP3 H230318 5.192 0.141 3.008 0.7849 -0.1311 0.3273 24582TIP3 OH230319 6.015 10.126 9.205 -0.4975 -0.4120 -0.0346 24582TIP3 H130320 5.956 10.197 9.230 -0.0360 -0.5608 1.5663 24582TIP3 H230321 5.985 10.100 9.118 -0.1979 2.2595 -1.0344 24583TIP3 OH230322 11.143 8.144 1.525 0.7348 0.5918 -0.0627 24583TIP3 H130323 11.182 8.201 1.460 1.3048 -0.4705 -0.6885 24583TIP3 H230324 11.098 8.077 1.473 -0.0501 0.5561 0.6449 24584TIP3 OH230325 3.448 9.438 11.702 0.4861 0.1039 -0.1198 24584TIP3 H130326 3.509 9.378 11.745 0.1687 0.2745 0.5789 24584TIP3 H230327 3.499 9.519 11.690 2.1523 -1.3047 -4.3505 24585TIP3 OH230328 9.056 4.092 11.181 -0.0294 0.4946 0.2700 24585TIP3 H130329 9.107 4.123 11.106 -1.8908 0.7884 -0.9263 24585TIP3 H230330 9.019 4.009 11.153 0.3872 -0.1018 1.4165 24586TIP3 OH230331 4.793 4.583 9.270 -0.1649 -0.1662 -0.5452 24586TIP3 H130332 4.883 4.615 9.274 -0.3538 0.3761 -0.6191 24586TIP3 H230333 4.742 4.646 9.322 -0.5207 -0.4035 -0.5982 24587TIP3 OH230334 8.884 0.967 2.457 -0.3712 0.2444 0.3669 24587TIP3 H130335 8.973 0.969 2.423 -1.0192 -0.3137 -1.4965 24587TIP3 H230336 8.829 0.951 2.380 -2.0585 0.2160 1.5129 24588TIP3 OH230337 11.619 2.213 10.970 -0.3193 -0.2491 0.1223 24588TIP3 H130338 11.552 2.194 10.904 -0.2981 -0.7463 0.2414 24588TIP3 H230339 11.582 2.284 11.022 -0.5698 -0.2258 -0.0857 24589TIP3 OH230340 1.632 5.650 10.327 -0.6521 -0.1895 -1.1977 24589TIP3 H130341 1.554 5.629 10.379 -1.1308 -0.7103 -2.0955 24589TIP3 H230342 1.689 5.699 10.387 -1.9567 0.8007 -0.7260 24590TIP3 OH230343 1.997 11.818 0.764 -0.1258 -0.1251 -0.0211 24590TIP3 H130344 2.036 11.905 0.765 0.8926 -0.5433 1.9187 24590TIP3 H230345 2.069 11.759 0.787 -1.2806 -1.2253 0.9498 24591TIP3 OH230346 4.505 8.355 0.443 0.3453 -0.6612 0.0689 24591TIP3 H130347 4.586 8.312 0.468 1.2286 1.3316 0.8179 24591TIP3 H230348 4.454 8.358 0.525 0.3244 -0.2233 0.0396 24592TIP3 OH230349 9.729 8.198 11.456 -0.5597 0.2403 0.4814 24592TIP3 H130350 9.718 8.104 11.438 2.0767 -0.2654 1.1433 24592TIP3 H230351 9.823 8.211 11.463 -0.7384 3.2659 -0.9977 24593TIP3 OH230352 9.213 8.092 11.423 -0.0187 0.1062 -0.5117 24593TIP3 H130353 9.297 8.137 11.415 1.0617 -1.0955 2.4020 24593TIP3 H230354 9.164 8.145 11.485 -1.2168 0.4783 -1.7483 24594TIP3 OH230355 9.436 9.665 9.449 0.1791 0.3449 -0.3533 24594TIP3 H130356 9.394 9.741 9.408 -1.4695 0.1183 0.8242 24594TIP3 H230357 9.433 9.684 9.543 1.7458 -0.2060 -0.1652 24595TIP3 OH230358 2.482 3.770 10.711 0.0839 -0.1471 0.3150 24595TIP3 H130359 2.537 3.797 10.784 -1.7043 -0.5024 1.8725 24595TIP3 H230360 2.403 3.736 10.752 -0.4726 -1.5603 -1.7696 24596TIP3 OH230361 9.278 6.674 0.566 0.3498 0.2537 -0.5331 24596TIP3 H130362 9.309 6.676 0.657 3.5688 -2.0313 -1.3805 24596TIP3 H230363 9.191 6.634 0.571 0.7920 -0.5738 1.5037 24597TIP3 OH230364 0.678 4.091 12.110 -0.0397 0.6371 -0.1469 24597TIP3 H130365 0.664 4.114 12.202 -2.8394 -0.0017 -0.3361 24597TIP3 H230366 0.715 4.003 12.113 0.3654 0.8123 0.3467 24598TIP3 OH230367 8.948 2.528 1.679 -0.2409 0.4040 0.1004 24598TIP3 H130368 8.915 2.615 1.658 -0.7078 0.2247 0.0674 24598TIP3 H230369 8.871 2.481 1.712 -0.6332 -0.8561 -2.4241 24599TIP3 OH230370 5.954 1.772 11.394 0.0185 0.2280 -0.1636 24599TIP3 H130371 5.975 1.679 11.392 -1.1855 -0.0571 -0.2418 24599TIP3 H230372 5.935 1.790 11.486 0.3324 0.4153 -0.1354 24600TIP3 OH230373 4.159 8.468 1.502 0.9448 -0.0196 0.1595 24600TIP3 H130374 4.158 8.372 1.504 1.5312 -0.0339 -0.0721 24600TIP3 H230375 4.251 8.491 1.510 0.9600 0.4850 -1.2170 24601TIP3 OH230376 11.546 11.471 0.571 0.1106 0.4428 -0.1250 24601TIP3 H130377 11.450 11.465 0.566 0.1386 0.7757 -1.3997 24601TIP3 H230378 11.577 11.417 0.498 0.8996 0.4896 0.1642 24602TIP3 OH230379 6.714 6.036 10.473 -0.2013 -0.8196 -0.1872 24602TIP3 H130380 6.784 6.100 10.481 -1.8704 0.9767 0.6831 24602TIP3 H230381 6.729 5.994 10.388 0.4741 1.2995 -1.1658 24603TIP3 OH230382 8.088 2.463 2.311 0.7803 -0.2566 0.1267 24603TIP3 H130383 8.134 2.431 2.389 -0.4369 -3.4715 -0.3137 24603TIP3 H230384 8.106 2.397 2.244 0.1257 1.3731 -1.7192 24604TIP3 OH230385 2.621 7.100 11.584 0.0420 -0.0277 -0.3161 24604TIP3 H130386 2.673 7.118 11.662 -3.4483 1.0800 1.9829 24604TIP3 H230387 2.568 7.178 11.572 0.4371 -0.1408 -3.9304 24605TIP3 OH230388 9.117 8.466 1.385 -0.3803 0.6179 -0.3351 24605TIP3 H130389 9.131 8.415 1.465 -1.3041 -0.8958 -1.0933 24605TIP3 H230390 9.206 8.486 1.354 0.0308 -0.6530 -0.0598 24606TIP3 OH230391 6.153 9.674 0.280 -0.4554 -0.2563 0.3909 24606TIP3 H130392 6.137 9.580 0.272 -1.3728 -0.0588 -0.4654 24606TIP3 H230393 6.138 9.708 0.192 0.4669 0.6176 0.5524 24607TIP3 OH230394 8.247 9.072 10.076 0.1968 -0.0578 0.0219 24607TIP3 H130395 8.240 9.108 10.165 1.7065 -1.9857 0.9969 24607TIP3 H230396 8.172 9.014 10.068 -0.6254 1.0444 -0.4579 24608TIP3 OH230397 1.396 5.124 12.632 0.2781 -0.5125 0.2051 24608TIP3 H130398 1.319 5.096 12.681 0.1061 0.3888 0.4655 24608TIP3 H230399 1.469 5.109 12.692 -0.1467 2.7651 1.7556 24609TIP3 OH230400 5.633 3.872 9.233 -0.4533 0.4001 -0.2598 24609TIP3 H130401 5.664 3.858 9.322 -2.5142 1.5000 0.6973 24609TIP3 H230402 5.608 3.964 9.230 -3.0361 -0.2376 -1.0504 24610TIP3 OH230403 2.368 4.604 3.302 -0.0304 -0.3211 0.3136 24610TIP3 H130404 2.393 4.637 3.215 -0.8599 -0.2525 0.0908 24610TIP3 H230405 2.276 4.580 3.293 0.2009 -1.4851 0.8380 24611TIP3 OH230406 0.301 2.099 10.724 -0.0467 0.2019 1.1426 24611TIP3 H130407 0.295 2.188 10.760 2.6131 0.0115 2.2591 24611TIP3 H230408 0.253 2.045 10.786 0.3465 0.5500 1.7564 24612TIP3 OH230409 10.043 10.054 1.406 0.3035 0.3770 -0.3199 24612TIP3 H130410 10.077 10.136 1.372 1.2827 0.3164 0.4531 24612TIP3 H230411 10.090 10.041 1.489 -2.9804 1.2880 1.8902 24613TIP3 OH230412 11.669 1.888 12.564 0.3830 0.2712 -0.4726 24613TIP3 H130413 11.723 1.852 12.494 0.1312 -3.1392 0.9015 24613TIP3 H230414 11.583 1.846 12.552 1.1103 -2.9537 3.4145 24614TIP3 OH230415 8.211 6.845 10.706 0.4219 0.0862 0.1446 24614TIP3 H130416 8.199 6.751 10.715 2.4679 -0.4411 -1.7923 24614TIP3 H230417 8.251 6.872 10.789 -1.6698 -0.4071 1.3581 24615TIP3 OH230418 6.697 7.252 7.497 -0.4725 0.2340 0.0146 24615TIP3 H130419 6.788 7.281 7.503 -0.6593 0.5336 2.9056 24615TIP3 H230420 6.684 7.232 7.404 2.7238 -0.4542 -0.3988 24616TIP3 OH230421 11.099 2.118 1.578 -0.2189 -0.2074 -0.2241 24616TIP3 H130422 11.143 2.185 1.526 0.0893 -0.8323 -0.7753 24616TIP3 H230423 11.052 2.167 1.645 2.2299 0.4443 1.1273 24617TIP3 OH230424 8.677 7.016 11.697 0.4034 -0.2536 -0.2211 24617TIP3 H130425 8.631 7.042 11.776 2.2631 1.2120 0.4476 24617TIP3 H230426 8.608 6.986 11.638 -1.1855 0.1728 1.3398 24618TIP3 OH230427 0.933 8.869 1.599 -0.0966 -0.1242 0.1109 24618TIP3 H130428 0.922 8.810 1.524 -1.7005 -1.6967 1.4907 24618TIP3 H230429 1.028 8.875 1.611 0.1332 -1.8220 -0.5676 24619TIP3 OH230430 1.185 3.043 11.522 -0.3833 -0.6475 -0.4122 24619TIP3 H130431 1.206 3.085 11.438 1.1566 -0.3457 0.0755 24619TIP3 H230432 1.125 2.972 11.500 -1.2836 0.4306 -1.5473 24620TIP3 OH230433 3.106 0.021 9.808 -0.5343 0.1928 0.2990 24620TIP3 H130434 3.159 0.015 9.729 -2.5550 1.9028 -1.2787 24620TIP3 H230435 3.030 -0.035 9.791 -2.1221 2.3159 -0.0298 24621TIP3 OH230436 9.143 0.678 0.693 -0.2326 0.1226 -0.3446 24621TIP3 H130437 9.109 0.588 0.701 1.2975 -0.3873 0.9350 24621TIP3 H230438 9.140 0.712 0.782 -0.5646 1.2769 -0.7805 24622TIP3 OH230439 3.449 11.126 10.405 -0.4126 0.1659 -0.2847 24622TIP3 H130440 3.490 11.057 10.457 0.5443 1.6312 1.0115 24622TIP3 H230441 3.356 11.102 10.403 -0.5216 0.0664 2.2434 24623TIP3 OH230442 2.998 10.985 1.094 -0.0757 -0.0268 0.8035 24623TIP3 H130443 2.991 10.893 1.069 -0.3577 0.2986 -0.3749 24623TIP3 H230444 3.001 10.984 1.190 -1.2811 -1.1850 0.8503 24624TIP3 OH230445 7.986 5.530 10.975 -0.2794 -0.3085 -0.3724 24624TIP3 H130446 7.940 5.544 10.891 -0.9366 -0.0848 0.0161 24624TIP3 H230447 7.986 5.436 10.987 -0.4588 -0.3239 -0.4820 24625TIP3 OH230448 11.653 3.456 11.121 -0.2851 -0.1622 0.3149 24625TIP3 H130449 11.738 3.439 11.163 -0.1297 -1.3894 -0.4420 24625TIP3 H230450 11.665 3.540 11.076 0.3770 -0.1097 0.5765 24626TIP3 OH230451 6.204 10.540 0.439 -0.0821 -0.3850 0.2074 24626TIP3 H130452 6.158 10.616 0.403 0.5923 0.1784 0.5341 24626TIP3 H230453 6.137 10.471 0.440 -0.5030 -0.0141 -0.7836 24627TIP3 OH230454 0.230 4.127 7.882 0.3825 -0.0819 0.1431 24627TIP3 H130455 0.289 4.176 7.940 1.7548 -0.6639 -0.7103 24627TIP3 H230456 0.172 4.080 7.941 1.1696 0.0301 1.0316 24628TIP3 OH230457 3.217 3.937 0.421 0.3248 -0.6138 -0.6051 24628TIP3 H130458 3.199 3.859 0.369 -0.5532 -0.6244 -0.3060 24628TIP3 H230459 3.148 3.938 0.487 0.6865 0.0842 -0.2229 24629TIP3 OH230460 7.381 2.279 9.224 0.1134 0.3950 0.8022 24629TIP3 H130461 7.388 2.293 9.318 -0.1201 -1.5198 1.1603 24629TIP3 H230462 7.290 2.255 9.210 0.3962 -0.4368 0.2895 24630TIP3 OH230463 1.835 7.045 8.714 -0.1081 0.0636 -0.2098 24630TIP3 H130464 1.872 7.010 8.633 0.0606 0.7517 -0.4384 24630TIP3 H230465 1.818 7.137 8.694 2.2702 0.9110 1.2977 24631TIP3 OH230466 6.638 2.622 10.115 0.0589 0.0171 -0.4592 24631TIP3 H130467 6.581 2.561 10.068 -0.8760 1.3483 -1.1227 24631TIP3 H230468 6.582 2.662 10.181 0.1497 1.4314 -1.1958 24632TIP3 OH230469 5.612 8.152 2.351 0.2672 0.3826 -0.1569 24632TIP3 H130470 5.560 8.218 2.399 -0.9405 -0.1146 -0.7440 24632TIP3 H230471 5.616 8.078 2.411 1.2868 0.8185 0.3420 24633TIP3 OH230472 2.487 4.130 1.118 0.5451 -0.5147 0.4460 24633TIP3 H130473 2.504 4.212 1.165 1.3669 -1.6079 2.1705 24633TIP3 H230474 2.488 4.063 1.186 -1.2838 -1.8416 -0.7536 24634TIP3 OH230475 6.581 1.379 3.575 0.5085 -0.8941 -0.0708 24634TIP3 H130476 6.613 1.447 3.633 1.0266 -1.7129 0.6295 24634TIP3 H230477 6.637 1.303 3.594 1.3775 -0.8961 -2.3627 24635TIP3 OH230478 1.386 7.117 1.771 -0.2540 0.5461 0.1606 24635TIP3 H130479 1.364 7.136 1.680 1.1183 2.4738 0.1665 24635TIP3 H230480 1.304 7.087 1.810 -1.2816 1.3625 -1.2833 24636TIP3 OH230481 6.819 7.818 11.093 0.3355 -0.1169 -0.3718 24636TIP3 H130482 6.850 7.796 11.181 0.0569 0.7084 -0.0583 24636TIP3 H230483 6.854 7.749 11.038 2.1751 0.4030 0.0801 24637TIP3 OH230484 6.922 10.134 3.229 -0.3269 -0.1966 0.0799 24637TIP3 H130485 7.008 10.125 3.272 0.9052 -0.6831 -2.3097 24637TIP3 H230486 6.889 10.218 3.260 0.4062 -0.5616 2.0210 24638TIP3 OH230487 11.445 0.851 1.678 0.1354 0.0134 0.3350 24638TIP3 H130488 11.538 0.873 1.675 0.3297 -0.3024 2.2994 24638TIP3 H230489 11.412 0.900 1.754 -1.2072 -0.2247 -0.0695 24639TIP3 OH230490 5.197 7.261 10.783 -0.4946 -0.3375 0.2727 24639TIP3 H130491 5.173 7.329 10.720 -0.2328 1.8211 2.3372 24639TIP3 H230492 5.139 7.188 10.764 -0.8243 0.4636 -2.0233 24640TIP3 OH230493 9.764 11.850 10.429 0.3665 -0.7287 0.1001 24640TIP3 H130494 9.683 11.900 10.438 1.2643 0.8751 -0.2848 24640TIP3 H230495 9.761 11.787 10.500 -0.7223 0.0293 0.7569 24641TIP3 OH230496 3.442 7.241 0.588 -0.4890 -0.4805 -0.3103 24641TIP3 H130497 3.485 7.229 0.503 0.3982 -0.2007 0.0831 24641TIP3 H230498 3.465 7.162 0.638 -1.6834 -1.0241 -0.5935 24642TIP3 OH230499 7.535 9.647 3.019 -0.2697 0.2724 -0.0643 24642TIP3 H130500 7.611 9.618 3.070 -0.1330 -0.3181 -0.5812 24642TIP3 H230501 7.474 9.682 3.084 -0.5632 -1.4604 0.6569 24643TIP3 OH230502 7.641 5.034 12.485 -0.1980 -0.3831 0.4316 24643TIP3 H130503 7.715 4.976 12.503 1.2921 1.3949 0.2112 24643TIP3 H230504 7.665 5.117 12.525 -2.8402 -0.1865 1.8520 24644TIP3 OH230505 9.810 5.645 12.765 0.0794 -0.6604 0.3029 24644TIP3 H130506 9.811 5.740 12.755 1.4348 -0.5538 1.1516 24644TIP3 H230507 9.749 5.614 12.698 -1.0806 0.8565 0.6099 24645TIP3 OH230508 2.902 7.633 0.578 0.5691 0.4338 0.0552 24645TIP3 H130509 2.832 7.596 0.632 -0.8269 -1.5207 -2.8381 24645TIP3 H230510 2.983 7.608 0.623 -0.4505 1.3436 2.6278 24646TIP3 OH230511 2.540 5.212 12.029 0.6686 -0.0291 0.2622 24646TIP3 H130512 2.573 5.213 12.119 -0.5602 -0.6086 0.7471 24646TIP3 H230513 2.469 5.276 12.029 0.9576 0.3046 -0.4277 24647TIP3 OH230514 3.672 0.932 12.640 -0.3346 0.0478 0.0555 24647TIP3 H130515 3.759 0.958 12.611 -0.1402 0.3192 0.8391 24647TIP3 H230516 3.659 0.845 12.603 -0.6728 0.9014 -1.9588 24648TIP3 OH230517 9.312 10.860 12.135 0.3268 0.3808 -0.3918 24648TIP3 H130518 9.297 10.857 12.040 -0.6363 2.3700 -0.3505 24648TIP3 H230519 9.348 10.947 12.151 2.2456 -0.5672 0.8886 24649TIP3 OH230520 11.649 3.130 11.731 0.0647 -0.4452 -0.2760 24649TIP3 H130521 11.567 3.135 11.681 0.8370 1.2993 -1.4813 24649TIP3 H230522 11.640 3.199 11.797 -0.6194 -2.2185 1.5772 24650TIP3 OH230523 5.872 1.650 10.176 0.2419 -0.1466 -0.2813 24650TIP3 H130524 5.860 1.740 10.207 0.4844 0.7457 -2.5330 24650TIP3 H230525 5.948 1.618 10.224 -0.5717 0.3755 1.4445 24651TIP3 OH230526 4.983 10.023 0.600 0.4479 0.7442 0.0503 24651TIP3 H130527 4.970 10.037 0.693 -0.8794 -0.1012 0.0244 24651TIP3 H230528 4.978 10.110 0.561 1.2201 1.1279 0.7630 24652TIP3 OH230529 11.415 2.537 9.318 0.0414 -0.1855 0.1504 24652TIP3 H130530 11.489 2.581 9.278 0.2430 -1.5307 -1.0267 24652TIP3 H230531 11.429 2.548 9.412 2.9361 -2.1699 0.0787 24653TIP3 OH230532 11.039 1.480 2.579 0.4533 -0.5471 -0.3437 24653TIP3 H130533 11.085 1.564 2.582 -1.1252 0.3486 -0.2966 24653TIP3 H230534 10.948 1.503 2.563 -0.4840 -2.1030 2.1789 24654TIP3 OH230535 1.884 8.084 8.037 -0.7227 -0.0944 -0.3435 24654TIP3 H130536 1.831 8.033 7.976 -1.5761 1.1797 -0.7065 24654TIP3 H230537 1.972 8.046 8.030 -1.2945 -1.4208 -0.6772 24655TIP3 OH230538 6.530 4.047 3.402 -0.0325 0.1000 -0.5135 24655TIP3 H130539 6.494 3.959 3.416 -1.6373 1.0845 2.4199 24655TIP3 H230540 6.477 4.083 3.331 -2.3137 0.1108 1.0911 24656TIP3 OH230541 7.692 10.325 4.074 0.2269 0.7981 -0.4054 24656TIP3 H130542 7.607 10.368 4.083 0.5323 0.9565 3.0151 24656TIP3 H230543 7.689 10.254 4.138 2.8345 1.1850 0.2500 24657TIP3 OH230544 0.257 11.896 12.332 -1.3186 -0.1991 0.3912 24657TIP3 H130545 0.229 11.810 12.298 -0.3022 -0.4118 0.0373 24657TIP3 H230546 0.329 11.921 12.274 -1.1490 0.5749 0.9313 24658TIP3 OH230547 5.010 9.492 11.579 -0.0116 0.2627 0.2741 24658TIP3 H130548 4.994 9.398 11.567 1.2512 0.0198 0.4093 24658TIP3 H230549 4.940 9.520 11.638 0.2247 -0.8270 1.1148 24659TIP3 OH230550 0.521 10.810 2.441 0.3609 -0.2275 -0.7190 24659TIP3 H130551 0.555 10.892 2.475 -1.9511 -0.3633 2.2967 24659TIP3 H230552 0.428 10.812 2.461 0.0977 -3.3101 -1.1249 24660TIP3 OH230553 4.121 1.458 2.445 -0.3177 -0.2625 -0.4126 24660TIP3 H130554 4.055 1.393 2.423 -0.5534 -0.4633 0.8241 24660TIP3 H230555 4.072 1.540 2.454 0.0252 0.2067 -2.3205 24661TIP3 OH230556 8.162 2.299 9.804 -0.2165 0.3612 0.0632 24661TIP3 H130557 8.144 2.325 9.894 -0.7777 -0.9108 0.3312 24661TIP3 H230558 8.102 2.227 9.787 -0.0286 0.4929 -1.2932 24662TIP3 OH230559 4.142 8.591 10.351 -0.6562 0.4752 0.0019 24662TIP3 H130560 4.223 8.611 10.397 -1.1236 1.1536 0.5477 24662TIP3 H230561 4.145 8.496 10.339 -0.7532 0.1932 1.9023 24663TIP3 OH230562 10.186 0.252 12.489 -0.2328 0.1116 -0.6901 24663TIP3 H130563 10.162 0.281 12.401 -1.3512 0.7244 -0.1940 24663TIP3 H230564 10.263 0.305 12.511 1.0188 -1.1164 -1.8605 24664TIP3 OH230565 5.141 8.855 11.812 0.7885 -0.0478 -0.0054 24664TIP3 H130566 5.219 8.834 11.863 2.2384 3.0256 -0.6757 24664TIP3 H230567 5.174 8.863 11.722 -0.2585 1.3666 -0.2876 24665TIP3 OH230568 2.920 6.777 8.605 0.0947 -0.4088 0.5259 24665TIP3 H130569 2.894 6.724 8.530 0.0331 -0.7697 0.8006 24665TIP3 H230570 3.015 6.769 8.607 0.1003 -0.3624 0.4608 24666TIP3 OH230571 10.035 1.684 3.306 0.5273 0.5909 -0.2160 24666TIP3 H130572 10.064 1.762 3.259 2.5025 0.3239 0.4914 24666TIP3 H230573 10.093 1.614 3.277 -2.8237 -1.4181 -2.8995 24667TIP3 OH230574 3.564 8.795 8.728 -0.1076 0.3329 0.2256 24667TIP3 H130575 3.638 8.855 8.727 -0.1609 0.4174 0.7869 24667TIP3 H230576 3.556 8.768 8.820 0.5105 -1.2594 -0.1544 24668TIP3 OH230577 6.330 11.483 9.912 -0.1479 0.2911 0.3941 24668TIP3 H130578 6.306 11.553 9.851 -0.2031 0.1149 0.2141 24668TIP3 H230579 6.257 11.479 9.974 0.2957 1.0386 0.9741 24669TIP3 OH230580 9.612 -0.029 4.426 -0.3008 0.2421 1.5509 24669TIP3 H130581 9.705 -0.027 4.404 -0.5463 -1.7118 0.0851 24669TIP3 H230582 9.586 0.063 4.426 1.2361 0.7280 0.1768 24670TIP3 OH230583 0.675 7.836 1.778 -0.1674 0.5141 0.1223 24670TIP3 H130584 0.665 7.930 1.789 -0.2484 0.6816 -1.2092 24670TIP3 H230585 0.604 7.811 1.719 2.1888 0.3279 -2.8623 24671TIP3 OH230586 5.179 10.915 0.938 -0.6384 0.1154 0.1889 24671TIP3 H130587 5.248 10.972 0.904 -0.1071 -0.6311 -0.0074 24671TIP3 H230588 5.188 10.920 1.033 0.9712 -1.4621 0.1766 24672TIP3 OH230589 0.279 10.251 10.996 0.6057 0.2406 -0.0725 24672TIP3 H130590 0.290 10.172 10.942 -0.4303 1.1148 -1.6313 24672TIP3 H230591 0.285 10.323 10.934 1.1243 1.3921 1.2753 24673TIP3 OH230592 11.523 7.938 10.025 0.2195 0.4273 -0.1627 24673TIP3 H130593 11.567 8.003 10.080 0.2772 -0.1633 0.5102 24673TIP3 H230594 11.546 7.962 9.936 0.8604 0.8765 0.1174 24674TIP3 OH230595 10.985 7.492 3.985 0.8744 0.2376 0.2918 24674TIP3 H130596 10.964 7.472 4.076 2.1526 1.0501 0.7915 24674TIP3 H230597 11.076 7.465 3.975 0.5809 -0.3792 -0.9325 24675TIP3 OH230598 10.206 3.969 10.412 -0.4312 0.1998 -0.2961 24675TIP3 H130599 10.185 3.914 10.336 -0.5183 0.0329 -0.1507 24675TIP3 H230600 10.218 4.057 10.375 0.2620 -0.0189 -0.6146 24676TIP3 OH230601 10.718 11.028 12.895 0.2046 0.1794 -0.3299 24676TIP3 H130602 10.780 11.070 12.956 -0.7095 0.9629 0.0803 24676TIP3 H230603 10.636 11.075 12.909 -0.3674 -0.5484 -1.2027 24677TIP3 OH230604 0.198 8.174 8.953 0.4945 0.6015 0.5468 24677TIP3 H130605 0.127 8.137 8.900 -1.5631 4.5826 0.1762 24677TIP3 H230606 0.274 8.173 8.895 0.0439 -1.0444 -0.0823 24678TIP3 OH230607 0.093 4.393 10.976 0.5542 -0.7203 0.2217 24678TIP3 H130608 0.062 4.450 11.046 0.7881 0.1136 -0.3396 24678TIP3 H230609 0.166 4.344 11.015 1.3031 0.4247 0.3034 24679TIP3 OH230610 1.784 5.420 8.856 0.2557 -0.1352 0.1740 24679TIP3 H130611 1.799 5.410 8.950 -1.1691 -2.5357 0.2341 24679TIP3 H230612 1.864 5.386 8.815 0.8515 0.8561 0.4911 24680TIP3 OH230613 2.889 1.039 11.860 -0.0101 0.1143 0.0607 24680TIP3 H130614 2.902 1.116 11.915 1.0328 0.2088 -0.2975 24680TIP3 H230615 2.802 1.051 11.822 -0.6132 0.2096 1.4064 24681TIP3 OH230616 7.552 2.058 11.979 0.2547 -0.1602 0.2315 24681TIP3 H130617 7.580 2.116 11.908 2.3533 -0.8439 0.4250 24681TIP3 H230618 7.462 2.034 11.956 0.1580 1.2735 -1.0832 24682TIP3 OH230619 4.178 8.899 11.667 0.5963 -0.1528 -0.4058 24682TIP3 H130620 4.225 8.883 11.748 -0.2231 -0.2877 0.0484 24682TIP3 H230621 4.200 8.989 11.643 2.1389 -0.6400 -0.9160 24683TIP3 OH230622 7.960 8.974 2.946 -0.0478 -0.4102 -0.0741 24683TIP3 H130623 7.878 8.953 2.902 -2.9930 2.0607 3.6401 24683TIP3 H230624 8.005 9.035 2.887 -1.9083 -0.1744 -1.3083 24684TIP3 OH230625 3.657 4.584 0.637 -0.4218 -0.0741 0.2071 24684TIP3 H130626 3.641 4.529 0.713 0.0096 -0.8482 -0.2503 24684TIP3 H230627 3.577 4.578 0.585 0.1907 -1.5337 -0.6055 24685TIP3 OH230628 9.644 2.526 11.843 -0.2495 0.2969 -0.0345 24685TIP3 H130629 9.640 2.586 11.916 -0.8649 -0.9979 1.0405 24685TIP3 H230630 9.578 2.460 11.862 0.3711 -0.7064 -1.1779 24686TIP3 OH230631 6.035 5.659 0.227 0.1998 0.1495 0.2527 24686TIP3 H130632 6.065 5.750 0.220 0.2090 0.2388 1.3076 24686TIP3 H230633 6.074 5.627 0.309 -0.9713 -0.3462 0.6379 24687TIP3 OH230634 8.067 11.823 10.144 -0.1920 -0.2907 -0.0967 24687TIP3 H130635 7.987 11.816 10.198 -0.2202 -3.0366 -0.3539 24687TIP3 H230636 8.036 11.813 10.054 0.0765 2.4809 -0.5878 24688TIP3 OH230637 5.040 5.118 8.741 0.3109 -0.2932 -0.0693 24688TIP3 H130638 5.041 5.087 8.832 1.2843 -2.5467 -0.7638 24688TIP3 H230639 5.131 5.139 8.722 0.2323 -0.5373 -0.7367 24689TIP3 OH230640 4.096 4.732 12.362 -0.4196 -0.1530 0.2141 24689TIP3 H130641 4.166 4.694 12.307 -0.2138 -0.2531 0.5437 24689TIP3 H230642 4.123 4.823 12.376 -1.2711 0.3459 -1.1787 24690TIP3 OH230643 4.251 10.313 0.476 0.7004 0.1359 0.3325 24690TIP3 H130644 4.176 10.327 0.533 1.1351 -1.0350 1.2221 24690TIP3 H230645 4.267 10.398 0.435 -0.5893 0.5938 0.7581 24691TIP3 OH230646 4.364 11.106 2.727 0.7409 -0.1933 0.3126 24691TIP3 H130647 4.350 11.106 2.632 1.7655 -0.1406 0.1476 24691TIP3 H230648 4.303 11.040 2.760 -0.3896 0.5344 -0.2492 24692TIP3 OH230649 8.087 8.304 10.353 -0.5494 0.2948 -0.3228 24692TIP3 H130650 8.060 8.317 10.262 -0.9823 3.6894 0.1557 24692TIP3 H230651 8.055 8.217 10.375 -0.8794 -0.4357 -3.2398 24693TIP3 OH230652 9.896 7.305 2.315 0.5310 -0.0067 -0.5325 24693TIP3 H130653 9.917 7.318 2.222 0.6881 2.2716 -0.2405 24693TIP3 H230654 9.943 7.375 2.360 -0.8078 -0.0780 1.0846 24694TIP3 OH230655 7.920 2.095 9.232 -0.4210 -0.0931 0.1164 24694TIP3 H130656 8.003 2.078 9.278 0.6305 1.9272 -0.9049 24694TIP3 H230657 7.885 2.008 9.215 0.7196 -0.9764 1.9193 24695TIP3 OH230658 10.440 4.434 2.014 -0.7275 -0.6505 0.5241 24695TIP3 H130659 10.526 4.456 1.977 -0.7543 2.1933 1.9006 24695TIP3 H230660 10.459 4.408 2.104 -1.2844 -0.1355 0.7936 24696TIP3 OH230661 4.079 1.357 12.563 -0.4241 -0.2189 0.2652 24696TIP3 H130662 4.059 1.451 12.558 1.9139 0.5271 2.5232 24696TIP3 H230663 4.032 1.327 12.640 0.6096 -0.3530 0.8514 24697TIP3 OH230664 4.739 3.214 3.779 -0.0784 -0.5944 0.0710 24697TIP3 H130665 4.831 3.239 3.792 -0.7148 1.8837 0.2844 24697TIP3 H230666 4.729 3.209 3.684 0.2991 -1.1175 0.0499 24698TIP3 OH230667 4.054 7.988 1.653 0.2000 0.2605 0.1307 24698TIP3 H130668 4.020 7.931 1.722 -1.8795 2.5103 1.0929 24698TIP3 H230669 4.143 8.010 1.682 1.3222 -2.8057 -0.5744 24699TIP3 OH230670 3.721 0.655 1.465 0.4547 -0.0417 0.2537 24699TIP3 H130671 3.730 0.569 1.423 -1.9014 -0.3213 0.1824 24699TIP3 H230672 3.641 0.649 1.516 -1.6851 3.0562 -2.3093 24700TIP3 OH230673 0.408 2.604 0.518 0.0779 -0.5979 -0.3499 24700TIP3 H130674 0.320 2.625 0.486 -1.0497 -2.4107 1.3349 24700TIP3 H230675 0.393 2.560 0.602 2.4399 -3.0980 -1.1018 24701TIP3 OH230676 9.467 5.353 11.248 -0.0234 0.2514 -0.6444 24701TIP3 H130677 9.556 5.365 11.280 -0.4392 0.3701 0.5075 24701TIP3 H230678 9.447 5.261 11.267 -0.6054 0.5643 0.3434 24702TIP3 OH230679 10.219 9.695 4.771 0.0104 -0.3717 0.6832 24702TIP3 H130680 10.209 9.789 4.788 -1.0045 -0.2372 -0.5140 24702TIP3 H230681 10.130 9.666 4.750 0.1771 -1.7755 1.8106 24703TIP3 OH230682 1.491 6.692 4.538 -0.3177 -0.1102 0.2002 24703TIP3 H130683 1.482 6.778 4.579 1.3301 -0.2008 0.8344 24703TIP3 H230684 1.439 6.634 4.594 -0.7558 0.3256 0.2542 24704TIP3 OH230685 2.693 3.170 0.431 0.0176 -0.1344 0.5408 24704TIP3 H130686 2.763 3.212 0.381 -1.7082 0.6771 -1.3406 24704TIP3 H230687 2.682 3.225 0.508 0.8300 0.2418 0.3995 24705TIP3 OH230688 10.445 2.469 12.585 0.0001 -1.0577 0.2385 24705TIP3 H130689 10.406 2.382 12.577 1.1330 -1.4094 -3.4408 24705TIP3 H230690 10.442 2.489 12.679 -3.1505 -3.6643 0.8456 24706TIP3 OH230691 5.994 9.746 8.514 -0.1261 -0.2051 0.5803 24706TIP3 H130692 5.994 9.824 8.458 -0.8302 0.4182 1.4231 24706TIP3 H230693 5.906 9.743 8.551 -0.4409 -1.9841 -0.2119 24707TIP3 OH230694 1.402 7.823 4.452 -0.2448 0.4781 0.2532 24707TIP3 H130695 1.407 7.897 4.391 0.3004 1.3800 1.3449 24707TIP3 H230696 1.412 7.863 4.539 -1.3961 -0.7201 0.9690 24708TIP3 OH230697 4.413 8.671 3.307 0.2582 0.4403 0.0733 24708TIP3 H130698 4.372 8.725 3.375 -0.4540 0.4549 -0.3573 24708TIP3 H230699 4.382 8.708 3.225 0.9818 0.3169 -0.2593 24709TIP3 OH230700 6.518 3.875 10.207 -0.2513 -0.0312 -0.1822 24709TIP3 H130701 6.568 3.840 10.280 -1.6625 -1.6771 0.0730 24709TIP3 H230702 6.583 3.914 10.148 1.0198 0.1850 1.3223 24710TIP3 OH230703 8.352 11.001 0.890 -0.4507 0.7298 -1.0027 24710TIP3 H130704 8.311 11.010 0.804 1.7560 -0.6568 -2.2978 24710TIP3 H230705 8.446 11.007 0.872 0.0823 -0.0605 1.2409 24711TIP3 OH230706 0.202 6.732 3.319 0.3243 -0.4244 0.2166 24711TIP3 H130707 0.133 6.797 3.307 0.7653 0.2156 1.0129 24711TIP3 H230708 0.170 6.653 3.275 0.7528 0.9445 -2.7726 24712TIP3 OH230709 1.117 5.830 2.480 0.7307 0.3912 0.3106 24712TIP3 H130710 1.164 5.774 2.542 1.2421 1.1529 0.6123 24712TIP3 H230711 1.174 5.905 2.466 0.1181 0.7711 -0.2245 24713TIP3 OH230712 0.393 8.873 12.190 0.3507 -0.0775 -0.6405 24713TIP3 H130713 0.319 8.883 12.130 -0.8708 -0.8814 0.6536 24713TIP3 H230714 0.421 8.782 12.178 -0.0903 -0.3320 0.1721 24714TIP3 OH230715 9.709 2.292 3.713 0.8860 0.3327 0.3460 24714TIP3 H130716 9.751 2.346 3.647 -2.2786 0.8289 -1.4453 24714TIP3 H230717 9.716 2.203 3.679 1.9351 0.1653 0.9435 24715TIP3 OH230718 0.004 7.478 1.524 -0.1502 -0.6351 -0.5659 24715TIP3 H130719 0.085 7.515 1.561 -0.9521 -0.1126 0.7182 24715TIP3 H230720 -0.058 7.478 1.597 -1.2425 -1.2629 -1.4712 24716TIP3 OH230721 4.024 0.893 12.869 0.0182 -0.3025 -0.1421 24716TIP3 H130722 4.049 0.958 12.936 0.2305 -0.8374 0.3072 24716TIP3 H230723 3.972 0.829 12.918 -0.7882 -0.1125 -0.7241 24717TIP3 OH230724 8.184 4.160 12.347 -0.1013 0.2595 0.3194 24717TIP3 H130725 8.239 4.082 12.348 1.0320 0.9870 -1.2991 24717TIP3 H230726 8.105 4.132 12.301 -1.2108 -0.8059 2.7036 24718TIP3 OH230727 4.694 8.063 9.984 -0.4540 -0.3897 -0.4702 24718TIP3 H130728 4.599 8.052 9.990 -0.6720 1.7016 0.7531 24718TIP3 H230729 4.707 8.157 9.989 1.7053 -0.6455 -0.6300 24719TIP3 OH230730 2.932 6.252 11.998 0.0447 0.4732 0.0554 24719TIP3 H130731 2.883 6.201 12.063 -0.6903 1.2342 0.1203 24719TIP3 H230732 2.987 6.188 11.954 -1.3491 -0.5063 -0.3428 24720TIP3 OH230733 0.082 10.660 12.699 0.0425 0.1583 -0.2634 24720TIP3 H130734 0.127 10.583 12.665 -0.3070 0.1442 -0.7031 24720TIP3 H230735 0.055 10.636 12.787 1.2652 0.3131 0.1734 24721TIP3 OH230736 4.400 3.364 0.461 0.0604 -0.4773 -0.6093 24721TIP3 H130737 4.330 3.312 0.421 -0.8854 -1.2719 1.8521 24721TIP3 H230738 4.402 3.334 0.552 2.3814 0.8603 -0.1466 24722TIP3 OH230739 10.331 8.756 3.529 -0.8091 0.2273 -0.1365 24722TIP3 H130740 10.239 8.742 3.505 -1.8064 0.8631 2.8209 24722TIP3 H230741 10.362 8.670 3.556 -1.5891 0.5168 1.8421 24723TIP3 OH230742 6.411 2.159 8.670 -0.0768 -0.0891 0.0039 24723TIP3 H130743 6.323 2.161 8.632 0.5733 0.4334 -1.5792 24723TIP3 H230744 6.409 2.228 8.737 -0.9467 -0.2889 0.2048 24724TIP3 OH230745 3.727 0.147 12.099 -0.2758 -0.3247 -0.7905 24724TIP3 H130746 3.658 0.186 12.047 -0.9198 -0.4583 -0.0624 24724TIP3 H230747 3.683 0.079 12.151 0.2420 0.1055 0.2577 24725TIP3 OH230748 10.323 10.992 10.028 0.0340 -0.4274 -0.1980 24725TIP3 H130749 10.374 10.957 10.100 3.4889 -1.1261 -2.7327 24725TIP3 H230750 10.352 10.941 9.951 -4.8361 -1.1583 -1.9211 24726TIP3 OH230751 7.854 0.519 9.983 0.2163 0.7637 0.1404 24726TIP3 H130752 7.822 0.609 9.976 0.4867 0.7787 -1.1579 24726TIP3 H230753 7.804 0.471 9.918 0.6361 0.1397 0.2706 24727TIP3 OH230754 5.844 1.979 12.244 -0.2601 -0.5942 0.0148 24727TIP3 H130755 5.894 2.059 12.260 1.0083 -1.4281 0.3516 24727TIP3 H230756 5.871 1.951 12.156 -0.3377 -0.8999 0.0868 24728TIP3 OH230757 8.276 9.958 12.477 -0.0701 0.1874 0.1650 24728TIP3 H130758 8.321 9.875 12.461 -1.2340 -0.0330 -2.4163 24728TIP3 H230759 8.309 10.017 12.409 -2.9918 0.2510 -1.3433 24729TIP3 OH230760 10.940 11.445 0.306 -0.0135 0.0709 -0.4608 24729TIP3 H130761 10.888 11.371 0.277 -0.7629 -0.0644 1.1369 24729TIP3 H230762 10.993 11.411 0.378 2.5721 0.1223 -2.1877 24730TIP3 OH230763 8.722 8.509 3.041 0.5521 0.1712 0.3329 24730TIP3 H130764 8.816 8.506 3.061 0.1815 1.4446 2.5739 24730TIP3 H230765 8.690 8.422 3.066 0.7514 0.5411 2.0097 24731TIP3 OH230766 3.389 10.035 1.544 -0.3267 -0.4267 -0.3295 24731TIP3 H130767 3.332 9.964 1.572 0.0038 -1.0898 -1.2923 24731TIP3 H230768 3.393 10.027 1.449 -1.2026 1.5904 -0.5890 24732TIP3 OH230769 5.126 4.779 0.634 -0.2375 1.0626 0.3303 24732TIP3 H130770 5.074 4.703 0.662 -0.5968 0.7102 -1.1498 24732TIP3 H230771 5.217 4.749 0.639 -0.4377 -0.4123 -2.5038 24733TIP3 OH230772 5.448 1.552 9.406 0.5340 0.4420 0.2857 24733TIP3 H130773 5.411 1.568 9.319 0.0735 1.9495 0.7180 24733TIP3 H230774 5.405 1.473 9.437 -0.5203 0.7968 -0.2182 24734TIP3 OH230775 3.721 2.773 12.331 -0.3352 -0.2788 -0.1400 24734TIP3 H130776 3.653 2.713 12.298 -0.6515 0.4014 -0.7516 24734TIP3 H230777 3.728 2.840 12.263 -1.6848 1.6907 1.5572 24735TIP3 OH230778 11.582 0.454 3.993 0.3674 -0.2318 0.1445 24735TIP3 H130779 11.628 0.454 3.908 -0.4411 1.1153 -0.3155 24735TIP3 H230780 11.633 0.393 4.047 1.4612 -0.3866 -1.0043 24736TIP3 OH230781 7.937 4.386 1.441 0.3534 -0.2430 0.0497 24736TIP3 H130782 7.999 4.450 1.477 -0.1102 0.2475 -0.0182 24736TIP3 H230783 7.971 4.302 1.470 0.5341 0.0848 0.8196 24737TIP3 OH230784 4.685 5.338 10.424 -0.6212 0.7268 0.6299 24737TIP3 H130785 4.698 5.405 10.357 -0.9792 0.5478 0.3770 24737TIP3 H230786 4.716 5.257 10.382 -1.6048 0.4702 0.3780 24738TIP3 OH230787 8.588 2.508 3.222 0.2277 0.4668 -0.1767 24738TIP3 H130788 8.523 2.562 3.266 0.8317 -0.3419 1.8126 24738TIP3 H230789 8.537 2.439 3.180 -0.2172 -1.5022 3.2489 24739TIP3 OH230790 3.860 2.500 12.484 -0.1162 -0.8758 -0.0203 24739TIP3 H130791 3.949 2.470 12.463 0.0511 0.0235 -0.6489 24739TIP3 H230792 3.873 2.564 12.554 -0.2230 -0.4023 -0.4330 24740TIP3 OH230793 0.502 6.416 12.857 -0.3579 -0.0425 0.9203 24740TIP3 H130794 0.512 6.510 12.872 -1.1414 0.1907 0.0829 24740TIP3 H230795 0.518 6.405 12.763 -0.7740 -0.6668 0.9215 24741TIP3 OH230796 6.299 1.378 2.032 0.1621 0.2689 -0.2919 24741TIP3 H130797 6.227 1.433 2.064 -0.9789 0.4748 -2.9796 24741TIP3 H230798 6.336 1.339 2.111 -3.9441 -1.1813 1.1763 24742TIP3 OH230799 11.001 11.033 1.625 -0.1011 0.1243 -0.3066 24742TIP3 H130800 10.992 10.995 1.712 -1.2502 -0.2925 -0.5900 24742TIP3 H230801 10.978 11.125 1.636 0.2574 0.1851 -0.0748 24743TIP3 OH230802 11.012 7.789 1.233 -0.6327 0.5492 0.2872 24743TIP3 H130803 10.963 7.717 1.272 0.9828 -1.3729 -0.9712 24743TIP3 H230804 11.102 7.777 1.266 0.3238 0.0938 -2.2340 24744TIP3 OH230805 11.485 6.125 0.096 0.4499 0.0958 -0.1274 24744TIP3 H130806 11.403 6.111 0.144 0.1471 2.2573 0.0712 24744TIP3 H230807 11.473 6.078 0.013 -2.7041 3.5419 -1.8941 24745TIP3 OH230808 10.782 11.473 11.628 0.2412 0.1705 -0.4164 24745TIP3 H130809 10.848 11.467 11.559 0.3073 -0.4183 -0.3034 24745TIP3 H230810 10.788 11.563 11.659 -0.5350 0.7732 -1.9072 24746TIP3 OH230811 1.391 7.220 9.406 -0.4656 0.2405 0.1695 24746TIP3 H130812 1.377 7.128 9.382 -1.5227 0.3608 0.2797 24746TIP3 H230813 1.360 7.269 9.331 -1.3626 0.5466 0.7309 24747TIP3 OH230814 1.822 3.850 0.693 -0.1546 0.0196 0.2398 24747TIP3 H130815 1.769 3.856 0.614 -0.7545 -2.3734 0.3688 24747TIP3 H230816 1.788 3.773 0.739 1.9088 -0.2269 1.5007 24748TIP3 OH230817 5.177 5.704 10.729 0.1715 -0.1486 0.3883 24748TIP3 H130818 5.254 5.683 10.782 0.0798 -0.8979 0.2441 24748TIP3 H230819 5.112 5.639 10.756 -0.6082 0.8155 0.9119 24749TIP3 OH230820 6.807 1.297 12.563 0.3229 -0.2449 0.5663 24749TIP3 H130821 6.755 1.222 12.593 0.2112 -0.4964 -0.2313 24749TIP3 H230822 6.898 1.269 12.575 0.2806 -0.4537 0.4118 24750TIP3 OH230823 1.344 8.548 9.267 0.6549 0.3729 -0.2798 24750TIP3 H130824 1.361 8.535 9.174 0.8955 0.6251 -0.2729 24750TIP3 H230825 1.267 8.605 9.270 1.5280 1.5766 -0.3416 24751TIP3 OH230826 6.615 4.882 3.733 -0.2862 -0.3708 -0.2933 24751TIP3 H130827 6.679 4.879 3.662 -1.6435 -0.1769 -1.5666 24751TIP3 H230828 6.541 4.831 3.701 -0.1259 -2.1366 1.8596 24752TIP3 OH230829 9.598 3.854 3.342 -0.3313 -0.5395 -0.0911 24752TIP3 H130830 9.537 3.829 3.273 -0.1789 -4.6972 1.0426 24752TIP3 H230831 9.675 3.887 3.296 -1.5166 0.0911 -1.6980 24753TIP3 OH230832 9.513 11.303 0.969 -0.3551 0.2622 0.0384 24753TIP3 H130833 9.597 11.339 0.998 -0.1236 -0.7601 0.6606 24753TIP3 H230834 9.476 11.263 1.048 0.2184 -2.4460 -0.9830 24754TIP3 OH230835 5.707 3.651 12.444 -0.5840 -0.2800 0.7594 24754TIP3 H130836 5.632 3.597 12.470 0.3514 -2.2355 -0.3875 24754TIP3 H230837 5.767 3.645 12.518 -1.1030 0.4591 1.2574 24755TIP3 OH230838 9.394 10.677 12.662 0.8416 -0.5084 -0.2990 24755TIP3 H130839 9.391 10.656 12.755 0.7083 1.3986 0.1711 24755TIP3 H230840 9.303 10.700 12.640 0.4739 -2.6817 -1.4010 24756TIP3 OH230841 10.485 3.970 0.684 -0.1783 0.3270 -0.0775 24756TIP3 H130842 10.523 4.013 0.761 -0.4799 -0.3011 0.4333 24756TIP3 H230843 10.461 4.042 0.626 2.1033 0.7586 -0.6014 24757TIP3 OH230844 3.137 1.973 10.418 -0.2507 -0.0020 -0.1689 24757TIP3 H130845 3.157 2.067 10.412 0.7194 -0.2353 -0.8392 24757TIP3 H230846 3.218 1.934 10.450 -0.4566 -0.6830 -0.4766 24758TIP3 OH230847 0.771 4.996 0.858 0.1821 -0.0038 -0.5108 24758TIP3 H130848 0.741 5.078 0.897 1.2556 -0.5707 1.6134 24758TIP3 H230849 0.864 5.009 0.841 0.3506 -0.7533 -0.2082 24759TIP3 OH230850 4.637 11.180 9.129 -0.5911 -0.0923 -0.3982 24759TIP3 H130851 4.611 11.101 9.175 -0.9639 0.1742 -0.1383 24759TIP3 H230852 4.723 11.202 9.165 -0.4308 -0.4481 -0.5642 24760TIP3 OH230853 1.105 9.369 9.127 -0.0783 0.1219 -0.3204 24760TIP3 H130854 1.146 9.383 9.041 0.0583 0.5454 -0.1911 24760TIP3 H230855 1.011 9.369 9.109 -0.0327 -1.8649 -0.7700 24761TIP3 OH230856 0.681 9.219 1.981 0.5950 -0.8531 -0.2367 24761TIP3 H130857 0.649 9.179 1.900 0.0717 0.8952 -0.9407 24761TIP3 H230858 0.685 9.146 2.043 -2.5914 -1.6036 -0.7412 24762TIP3 OH230859 11.833 4.130 1.192 -0.2947 -0.4008 0.1728 24762TIP3 H130860 11.752 4.163 1.153 0.6242 -0.1812 -1.6641 24762TIP3 H230861 11.881 4.208 1.217 0.3191 -0.4328 -0.8570 24763TIP3 OH230862 4.724 9.484 11.649 0.0565 -0.1605 1.1927 24763TIP3 H130863 4.729 9.390 11.666 -0.0337 -0.7211 -1.5078 24763TIP3 H230864 4.656 9.493 11.583 0.5005 1.7580 0.9349 24764TIP3 OH230865 1.319 2.863 8.985 0.3615 0.1854 0.0126 24764TIP3 H130866 1.267 2.799 9.033 0.2654 1.6483 2.0388 24764TIP3 H230867 1.255 2.922 8.945 0.4123 0.6112 0.5313 24765TIP3 OH230868 10.111 5.513 8.584 0.5346 0.0144 -0.0003 24765TIP3 H130869 10.092 5.425 8.551 1.5498 0.5159 -2.1431 24765TIP3 H230870 10.025 5.552 8.600 0.0731 -1.3966 1.1210 24766TIP3 OH230871 4.523 8.515 0.910 -0.2055 -0.5806 0.0541 24766TIP3 H130872 4.616 8.517 0.935 -0.2218 0.5426 0.1102 24766TIP3 H230873 4.488 8.436 0.951 0.8940 -1.4436 -0.5984 24767TIP3 OH230874 1.630 0.571 11.207 -0.2549 -0.4407 -0.4386 24767TIP3 H130875 1.537 0.553 11.222 -0.0345 0.2074 2.0489 24767TIP3 H230876 1.654 0.633 11.275 1.7567 0.3360 -1.7607 24768TIP3 OH230877 0.923 4.380 0.715 -0.2844 -0.1961 0.0340 24768TIP3 H130878 0.940 4.443 0.786 0.2702 -0.2760 -0.0210 24768TIP3 H230879 0.935 4.432 0.635 -0.4575 -0.2173 -0.0051 24769TIP3 OH230880 3.351 6.026 11.485 -0.1104 -0.2342 0.2205 24769TIP3 H130881 3.256 6.015 11.482 -0.2646 0.6873 -3.1138 24769TIP3 H230882 3.364 6.106 11.535 -0.9668 -0.8395 1.4785 24770TIP3 OH230883 8.046 4.240 9.099 0.0700 0.1073 0.4584 24770TIP3 H130884 8.140 4.249 9.081 -0.1339 2.0933 0.2480 24770TIP3 H230885 8.011 4.197 9.021 0.3576 2.1011 -0.8374 24771TIP3 OH230886 3.308 7.980 12.951 -0.3374 0.3508 -0.4191 24771TIP3 H130887 3.320 8.004 13.043 -0.8069 1.1695 -0.5617 24771TIP3 H230888 3.390 7.939 12.926 -0.1716 0.2137 0.3445 24772TIP3 OH230889 9.400 9.454 2.460 0.1851 -0.9552 -0.0458 24772TIP3 H130890 9.434 9.452 2.550 -0.2200 -0.7022 0.1203 24772TIP3 H230891 9.387 9.362 2.438 -0.4709 -0.9980 0.4643 24773TIP3 OH230892 10.517 7.331 9.816 -0.2433 0.1387 0.3120 24773TIP3 H130893 10.574 7.284 9.877 -1.3731 0.8809 2.0183 24773TIP3 H230894 10.555 7.419 9.812 0.0274 -0.0033 -0.3546 24774TIP3 OH230895 5.875 7.716 9.241 0.1375 -0.2535 0.4808 24774TIP3 H130896 5.857 7.791 9.298 -0.1384 0.7180 -0.8519 24774TIP3 H230897 5.946 7.745 9.184 0.2554 -1.1304 0.1602 24775TIP3 OH230898 6.143 1.390 4.084 0.2326 -0.2240 -0.1781 24775TIP3 H130899 6.152 1.467 4.028 -0.1422 0.6800 0.9731 24775TIP3 H230900 6.228 1.346 4.078 0.3750 0.1477 -1.0248 24776TIP3 OH230901 3.854 1.356 9.703 -0.5036 -0.5585 0.4568 24776TIP3 H130902 3.871 1.440 9.747 -0.2910 0.1489 -0.9206 24776TIP3 H230903 3.912 1.357 9.627 0.5668 -2.6074 1.1547 24777TIP3 OH230904 10.084 7.950 2.383 -0.0323 0.6656 -0.0428 24777TIP3 H130905 10.101 8.032 2.429 0.4405 1.1963 -1.1141 24777TIP3 H230906 10.118 7.882 2.441 1.1638 1.3604 0.1052 24778TIP3 OH230907 10.011 4.304 1.563 0.6126 0.1012 -0.0304 24778TIP3 H130908 10.079 4.365 1.535 -1.4472 2.4808 -0.0979 24778TIP3 H230909 9.958 4.289 1.485 -0.4319 0.3032 0.6282 24779TIP3 OH230910 0.268 6.272 2.106 -0.2077 -0.3658 -0.5122 24779TIP3 H130911 0.319 6.192 2.093 -1.9923 -1.5773 -0.5077 24779TIP3 H230912 0.255 6.277 2.201 -0.3708 -0.2597 -0.5402 24780TIP3 OH230913 10.227 11.465 1.325 0.3772 -0.1323 -0.6461 24780TIP3 H130914 10.245 11.373 1.303 0.6457 0.1074 -1.4355 24780TIP3 H230915 10.307 11.495 1.368 1.1135 0.3089 -2.2298 24781TIP3 OH230916 11.693 4.956 1.526 0.1923 0.3460 0.3996 24781TIP3 H130917 11.628 5.008 1.480 0.6258 0.7912 0.2770 24781TIP3 H230918 11.767 5.016 1.539 1.0838 -0.4878 -0.5713 24782TIP3 OH230919 7.402 7.483 2.721 0.0035 -0.4318 -0.2384 24782TIP3 H130920 7.328 7.433 2.689 0.4520 -0.6709 -0.9322 24782TIP3 H230921 7.478 7.426 2.707 0.3915 0.0339 -0.0867 24783TIP3 OH230922 4.123 6.257 7.881 -0.3062 0.5305 0.6098 24783TIP3 H130923 4.100 6.304 7.801 0.3537 1.7580 1.1145 24783TIP3 H230924 4.039 6.232 7.919 -0.6235 -1.1947 -1.0786 24784TIP3 OH230925 4.599 2.604 0.360 0.4063 0.1443 -0.2260 24784TIP3 H130926 4.671 2.667 0.354 -0.9486 1.6425 -1.0947 24784TIP3 H230927 4.617 2.540 0.291 1.3652 -0.0269 0.1599 24785TIP3 OH230928 3.873 8.717 9.192 -0.3737 0.2057 -0.1500 24785TIP3 H130929 3.828 8.645 9.237 -0.7697 1.1431 1.0004 24785TIP3 H230930 3.927 8.673 9.126 -0.5495 -1.1577 0.5610 24786TIP3 OH230931 9.752 7.543 4.100 -0.0993 0.3161 -0.3305 24786TIP3 H130932 9.813 7.493 4.155 -1.5847 -0.1285 1.0074 24786TIP3 H230933 9.669 7.496 4.109 -1.0601 1.8849 -0.6714 24787TIP3 OH230934 6.592 3.319 10.210 -0.3232 0.3019 -0.2450 24787TIP3 H130935 6.567 3.252 10.146 -2.5838 -0.2452 1.1354 24787TIP3 H230936 6.510 3.357 10.240 0.5764 0.1294 2.7869 24788TIP3 OH230937 0.215 8.249 2.368 -0.0743 0.0180 -0.0657 24788TIP3 H130938 0.190 8.205 2.450 -0.9692 1.3530 0.4187 24788TIP3 H230939 0.144 8.229 2.307 -1.2316 1.8834 0.5917 24789TIP3 OH230940 3.135 9.243 2.679 -0.0857 0.5173 -0.0351 24789TIP3 H130941 3.131 9.164 2.733 -1.1052 0.2398 -0.5015 24789TIP3 H230942 3.060 9.295 2.708 0.0396 0.8898 -0.3825 24790TIP3 OH230943 1.670 9.969 10.739 0.4926 -0.2843 -0.0795 24790TIP3 H130944 1.586 9.937 10.772 0.0637 -0.4894 -1.2977 24790TIP3 H230945 1.722 9.890 10.725 0.1927 -0.3086 -1.1096 24791TIP3 OH230946 0.461 6.514 3.109 -0.0634 -0.3928 -0.1602 24791TIP3 H130947 0.366 6.518 3.110 -0.0880 -0.4575 -1.0534 24791TIP3 H230948 0.489 6.603 3.086 0.0856 -0.4100 -0.0491 24792TIP3 OH230949 9.394 2.289 9.876 -0.2974 0.4092 -0.6850 24792TIP3 H130950 9.423 2.208 9.835 1.6607 1.5403 -1.6555 24792TIP3 H230951 9.298 2.285 9.870 -0.5311 -3.1457 1.9870 24793TIP3 OH230952 7.123 4.605 8.301 0.5104 0.0022 0.8219 24793TIP3 H130953 7.188 4.673 8.280 -0.4331 0.8136 0.4387 24793TIP3 H230954 7.038 4.648 8.288 -0.1179 -0.8422 1.9323 24794TIP3 OH230955 6.866 1.836 0.238 0.3544 0.0868 -0.0409 24794TIP3 H130956 6.942 1.850 0.181 0.1988 0.8441 -0.0734 24794TIP3 H230957 6.852 1.741 0.237 1.3595 -0.0708 0.0430 24795TIP3 OH230958 0.283 9.231 0.818 -0.0681 0.4323 0.0647 24795TIP3 H130959 0.323 9.214 0.733 -1.3230 0.6480 -0.6091 24795TIP3 H230960 0.313 9.319 0.841 0.5834 0.2227 0.0287 24796TIP3 OH230961 11.602 3.460 0.405 -0.4134 -0.2603 0.5742 24796TIP3 H130962 11.568 3.546 0.430 0.7066 0.1689 0.6619 24796TIP3 H230963 11.540 3.428 0.339 -1.2592 0.2701 1.0917 24797TIP3 OH230964 11.203 9.916 10.820 0.3588 -0.0835 0.1979 24797TIP3 H130965 11.224 9.906 10.727 -0.4951 -2.4318 0.1697 24797TIP3 H230966 11.189 9.826 10.851 1.4295 0.5399 2.8212 24798TIP3 OH230967 6.986 8.263 1.784 0.2887 -0.1586 0.7658 24798TIP3 H130968 7.077 8.256 1.812 0.2470 1.5596 1.4480 24798TIP3 H230969 6.968 8.357 1.783 -1.1993 -0.4166 -0.3001 24799TIP3 OH230970 2.354 1.844 10.181 -0.0741 0.2327 -0.0501 24799TIP3 H130971 2.290 1.855 10.251 2.3486 0.0041 2.3480 24799TIP3 H230972 2.407 1.769 10.209 0.2986 -0.6077 -2.7454 24800TIP3 OH230973 5.012 0.759 12.382 -0.0613 0.0100 -0.1824 24800TIP3 H130974 4.948 0.814 12.427 -0.2218 -0.5959 0.3498 24800TIP3 H230975 5.053 0.707 12.452 0.6817 0.0563 -0.5748 24801TIP3 OH230976 0.561 6.719 2.750 0.4609 0.0742 0.3704 24801TIP3 H130977 0.520 6.806 2.749 -3.7085 -1.6115 1.6463 24801TIP3 H230978 0.577 6.699 2.658 0.6614 1.8071 -0.0140 24802TIP3 OH230979 3.360 8.481 0.522 -0.5210 0.0422 0.5719 24802TIP3 H130980 3.371 8.389 0.497 2.7323 0.4418 0.1204 24802TIP3 H230981 3.398 8.530 0.449 -1.4622 1.7652 1.1860 24803TIP3 OH230982 3.222 4.257 12.953 -0.0150 -0.4282 -0.3127 24803TIP3 H130983 3.209 4.220 13.040 -1.7905 -2.9474 -1.5173 24803TIP3 H230984 3.180 4.343 12.956 -1.8869 -1.3256 0.7940 24804TIP3 OH230985 0.435 1.123 1.504 -0.1460 0.1202 -0.2989 24804TIP3 H130986 0.495 1.189 1.470 -0.1541 0.2618 -0.0412 24804TIP3 H230987 0.491 1.055 1.541 -0.1223 1.1018 1.5935 24805TIP3 OH230988 0.607 8.865 2.469 0.1465 0.4488 -0.4601 24805TIP3 H130989 0.668 8.856 2.542 0.6532 -0.4626 -0.9759 24805TIP3 H230990 0.523 8.834 2.503 0.6915 -1.3156 -0.6445 24806TIP3 OH230991 5.879 0.754 0.407 0.4988 0.2237 -0.0724 24806TIP3 H130992 5.791 0.791 0.405 -0.9641 -2.8276 1.3213 24806TIP3 H230993 5.900 0.746 0.501 1.2964 -1.0957 -0.3340 24807TIP3 OH230994 6.933 1.498 8.951 0.5013 0.3891 -0.7181 24807TIP3 H130995 6.972 1.413 8.931 1.6961 1.1064 -1.5531 24807TIP3 H230996 6.849 1.497 8.906 0.9802 0.0520 -1.6361 24808TIP3 OH230997 6.635 8.146 4.122 -0.0949 -0.1268 -0.3831 24808TIP3 H130998 6.674 8.113 4.041 0.0334 1.3124 -0.9392 24808TIP3 H230999 6.550 8.180 4.095 -0.2578 -0.0781 0.1808 24809TIP3 OH231000 9.210 6.777 9.039 -0.3860 -0.2110 0.7321 24809TIP3 H131001 9.304 6.775 9.057 0.2647 -0.4671 -2.1903 24809TIP3 H231002 9.183 6.685 9.042 0.1840 -0.4983 -1.4097 24810TIP3 OH231003 2.637 4.261 12.947 -0.0689 -0.6465 0.2726 24810TIP3 H131004 2.622 4.307 13.029 1.3144 -0.5548 0.4991 24810TIP3 H231005 2.576 4.302 12.885 -1.3108 -0.8976 1.2877 24811TIP3 OH231006 6.770 7.896 8.080 0.1172 -0.3638 -0.1228 24811TIP3 H131007 6.840 7.837 8.111 -0.9250 -1.6037 -0.0544 24811TIP3 H231008 6.814 7.954 8.018 1.4573 -0.3277 0.7951 24812TIP3 OH231009 7.614 0.619 10.230 0.3739 -0.0196 0.0742 24812TIP3 H131010 7.542 0.575 10.274 1.5097 -1.9477 0.1038 24812TIP3 H231011 7.597 0.712 10.244 -0.2239 -0.4779 3.1788 24813TIP3 OH231012 7.844 1.654 0.526 0.3746 -0.0165 -0.2718 24813TIP3 H131013 7.754 1.661 0.495 0.4960 -1.3593 -1.0300 24813TIP3 H231014 7.844 1.575 0.580 1.1904 -0.2792 -0.6479 24814TIP3 OH231015 5.288 5.367 11.931 -0.2580 0.0336 0.7162 24814TIP3 H131016 5.216 5.330 11.879 -1.4573 1.4887 1.2522 24814TIP3 H231017 5.327 5.433 11.873 -2.0170 2.1309 1.7635 24815TIP3 OH231018 4.016 2.400 4.529 -0.0903 0.3410 -0.7498 24815TIP3 H131019 4.022 2.483 4.576 1.3119 -0.5835 0.8515 24815TIP3 H231020 3.959 2.346 4.584 -0.6297 0.1009 -1.5394 24816TIP3 OH231021 6.008 1.779 2.715 -0.5804 0.3300 -0.1380 24816TIP3 H131022 6.083 1.744 2.763 -0.8620 0.0117 0.0726 24816TIP3 H231023 5.940 1.713 2.725 -0.7218 0.3751 -0.7720 24817TIP3 OH231024 2.582 8.422 12.962 -0.0139 -0.6369 0.0630 24817TIP3 H131025 2.614 8.336 12.990 -0.2093 -1.5637 -2.3366 24817TIP3 H231026 2.527 8.403 12.885 0.1527 1.6636 -0.6870 24818TIP3 OH231027 3.604 9.447 3.690 0.7683 -0.8798 -0.4671 24818TIP3 H131028 3.509 9.436 3.696 0.8552 -1.6670 -0.5130 24818TIP3 H231029 3.636 9.432 3.779 0.8709 -0.7825 -0.4871 24819TIP3 OH231030 0.867 10.093 3.941 0.2669 0.2499 0.1536 24819TIP3 H131031 0.901 10.178 3.971 -0.8817 0.7919 -0.0224 24819TIP3 H231032 0.813 10.062 4.013 1.5348 -0.8759 0.6564 24820TIP3 OH231033 3.155 5.390 4.055 0.0474 -0.1311 -0.5131 24820TIP3 H131034 3.172 5.353 4.142 0.3255 1.5802 0.2128 24820TIP3 H231035 3.239 5.426 4.028 -0.8243 2.8485 0.3207 24821TIP3 OH231036 4.150 6.433 11.787 0.5035 -0.0488 -0.0678 24821TIP3 H131037 4.156 6.516 11.833 1.5655 -0.2990 0.2887 24821TIP3 H231038 4.076 6.388 11.827 -0.5118 0.9785 -0.7263 24822TIP3 OH231039 4.704 5.258 0.124 -0.5689 0.1549 0.3028 24822TIP3 H131040 4.688 5.341 0.169 1.4505 0.5046 0.4884 24822TIP3 H231041 4.744 5.202 0.190 -2.9439 -1.4462 0.5096 24823TIP3 OH231042 10.017 10.303 9.650 0.1434 -0.5716 0.0161 24823TIP3 H131043 10.100 10.335 9.614 -0.3069 1.0636 0.3476 24823TIP3 H231044 10.040 10.267 9.735 0.6133 -0.7431 -0.1803 24824TIP3 OH231045 6.855 7.254 3.891 0.6983 0.3111 0.7569 24824TIP3 H131046 6.763 7.265 3.917 0.6284 -1.0750 1.1670 24824TIP3 H231047 6.897 7.213 3.967 1.3051 -0.4658 0.0237 24825TIP3 OH231048 7.585 9.783 11.731 -0.3859 0.4627 0.0272 24825TIP3 H131049 7.644 9.784 11.655 -0.2343 -0.6418 0.1179 24825TIP3 H231050 7.501 9.755 11.695 -0.4733 0.5332 0.1735 24826TIP3 OH231051 5.344 5.133 8.736 -0.7791 -0.2838 0.2101 24826TIP3 H131052 5.404 5.200 8.703 -2.0329 1.1358 0.7096 24826TIP3 H231053 5.370 5.053 8.690 1.8286 0.1299 0.8375 24827TIP3 OH231054 1.968 6.767 10.312 0.4720 -0.3548 0.3344 24827TIP3 H131055 2.049 6.815 10.300 -0.1019 0.1367 -1.9489 24827TIP3 H231056 1.902 6.820 10.267 -0.7434 -1.7394 0.4208 24828TIP3 OH231057 5.487 8.620 0.496 -0.2721 -0.4914 -0.0773 24828TIP3 H131058 5.485 8.674 0.416 -1.0233 -2.1094 -1.1981 24828TIP3 H231059 5.421 8.660 0.553 -0.3533 0.1651 -0.6120 24829TIP3 OH231060 6.814 0.718 0.745 0.2488 -0.1689 0.1716 24829TIP3 H131061 6.787 0.806 0.771 0.3065 -0.3090 0.7041 24829TIP3 H231062 6.908 0.715 0.764 0.1682 -0.4786 0.5174 24830TIP3 OH231063 7.022 4.740 2.364 -0.4393 -0.3294 -0.1225 24830TIP3 H131064 7.001 4.798 2.290 -0.7504 2.0290 1.7057 24830TIP3 H231065 7.073 4.669 2.324 -0.0839 1.1335 -2.5194 24831TIP3 OH231066 3.691 9.177 2.290 -0.2854 -0.0660 -0.5012 24831TIP3 H131067 3.771 9.144 2.330 -0.3570 -0.0215 -0.3211 24831TIP3 H231068 3.715 9.262 2.254 -0.4249 0.2590 0.1605 24832TIP3 OH231069 8.645 2.070 11.731 -0.5198 0.1942 0.1784 24832TIP3 H131070 8.572 2.010 11.713 -0.7768 1.1606 -2.4701 24832TIP3 H231071 8.723 2.025 11.700 -0.3082 0.1383 0.7695 24833TIP3 OH231072 1.795 8.757 10.912 -0.2957 0.2083 -0.1440 24833TIP3 H131073 1.773 8.848 10.894 0.7384 0.9706 2.0492 24833TIP3 H231074 1.745 8.736 10.991 -1.7090 -1.6644 -1.4569 24834TIP3 OH231075 9.696 4.538 11.779 -0.9134 0.2690 0.4574 24834TIP3 H131076 9.734 4.482 11.712 -0.2793 0.7094 0.4419 24834TIP3 H231077 9.770 4.562 11.835 -0.9641 1.9402 -0.1466 24835TIP3 OH231078 2.887 5.380 4.652 0.0686 0.2309 -0.2002 24835TIP3 H131079 2.797 5.371 4.620 -0.1109 -0.1770 0.3898 24835TIP3 H231080 2.910 5.471 4.636 -1.1814 0.8872 1.4779 24836TIP3 OH231081 10.384 2.648 2.662 0.6488 0.3280 0.3302 24836TIP3 H131082 10.435 2.710 2.715 1.5674 0.5713 -0.7906 24836TIP3 H231083 10.392 2.565 2.707 1.2531 0.5736 0.6870 24837TIP3 OH231084 5.538 7.640 1.323 0.5385 -0.1256 0.4398 24837TIP3 H131085 5.454 7.642 1.370 1.3258 0.5100 1.8787 24837TIP3 H231086 5.602 7.615 1.390 1.6904 0.6542 -0.3391 24838TIP3 OH231087 11.254 9.965 11.765 -0.5182 -0.0828 -0.2018 24838TIP3 H131088 11.240 9.880 11.807 0.2563 -0.2872 -0.3463 24838TIP3 H231089 11.191 9.966 11.693 0.9422 -1.4936 -1.5820 24839TIP3 OH231090 1.521 7.796 12.202 -0.0854 -0.0077 -0.0142 24839TIP3 H131091 1.551 7.805 12.292 2.5338 -0.3161 -0.7693 24839TIP3 H231092 1.479 7.710 12.198 -1.4416 0.5649 1.1728 24840TIP3 OH231093 11.720 4.807 2.402 0.1449 -0.5944 -0.4405 24840TIP3 H131094 11.786 4.802 2.333 1.8553 1.2015 0.9700 24840TIP3 H231095 11.705 4.900 2.414 -1.0658 -0.9195 0.7791 24841TIP3 OH231096 6.194 1.803 12.601 -0.4793 0.5310 0.1097 24841TIP3 H131097 6.122 1.865 12.600 1.0455 2.3815 -0.3316 24841TIP3 H231098 6.272 1.856 12.619 0.5830 -1.6564 2.7379 24842TIP3 OH231099 0.497 3.758 11.186 0.7412 -0.4012 0.1870 24842TIP3 H131100 0.505 3.662 11.186 0.3855 -0.4390 0.5982 24842TIP3 H231101 0.517 3.783 11.277 0.9108 -0.0797 0.0599 24843TIP3 OH231102 7.187 4.412 1.399 0.1588 -0.1811 -0.3815 24843TIP3 H131103 7.193 4.434 1.306 0.4272 -1.3370 -0.6541 24843TIP3 H231104 7.270 4.442 1.436 0.4262 -0.5174 -0.6998 24844TIP3 OH231105 9.016 4.404 2.013 -0.3081 0.1231 0.2138 24844TIP3 H131106 9.028 4.498 2.019 -1.7861 0.5909 -2.5717 24844TIP3 H231107 9.045 4.381 1.925 -0.2554 -2.0042 0.7106 24845TIP3 OH231108 0.329 6.150 0.996 -0.4381 -0.6617 -0.1464 24845TIP3 H131109 0.408 6.153 0.942 1.0236 -2.0131 1.7728 24845TIP3 H231110 0.291 6.064 0.977 -1.0620 -0.3048 -0.5323 24846TIP3 OH231111 5.125 1.191 3.860 0.6650 0.0846 -0.5056 24846TIP3 H131112 5.082 1.107 3.844 0.2594 -0.2798 2.0012 24846TIP3 H231113 5.145 1.225 3.773 1.5437 -2.9439 -1.6334 24847TIP3 OH231114 11.128 7.579 1.904 0.5342 -0.7309 -0.3354 24847TIP3 H131115 11.203 7.614 1.855 -0.1439 0.5543 -0.4951 24847TIP3 H231116 11.085 7.657 1.940 -1.2638 -1.3576 -1.0428 24848TIP3 OH231117 0.816 9.938 11.711 0.5632 -0.2009 -0.2821 24848TIP3 H131118 0.741 9.895 11.670 0.8544 0.0566 -1.1045 24848TIP3 H231119 0.865 9.867 11.753 0.4987 -0.5389 -0.7719 24849TIP3 OH231120 4.343 2.094 1.242 0.1626 -0.1587 -0.3828 24849TIP3 H131121 4.278 2.037 1.283 0.2648 -0.7811 -1.0707 24849TIP3 H231122 4.346 2.065 1.151 -0.9825 2.0042 -1.1843 24850TIP3 OH231123 1.198 8.757 3.108 0.1365 0.4537 0.0272 24850TIP3 H131124 1.238 8.675 3.138 -0.9787 0.8935 3.0871 24850TIP3 H231125 1.151 8.790 3.185 -1.2677 2.8752 -1.7334 24851TIP3 OH231126 0.611 10.527 2.807 0.6748 -0.7079 0.0317 24851TIP3 H131127 0.696 10.501 2.771 -1.0269 -0.7778 -4.5612 24851TIP3 H231128 0.554 10.452 2.789 -1.1289 0.6926 -0.3451 24852TIP3 OH231129 7.499 0.482 4.209 -0.2911 -0.9804 -0.3191 24852TIP3 H131130 7.474 0.435 4.289 2.2182 -0.1968 1.0193 24852TIP3 H231131 7.548 0.418 4.158 0.6743 -0.6669 0.1890 24853TIP3 OH231132 4.867 1.420 2.320 -0.5921 -0.0932 -0.3278 24853TIP3 H131133 4.831 1.385 2.402 -0.8031 0.8148 -0.0233 24853TIP3 H231134 4.830 1.508 2.313 0.0254 0.1229 -1.0187 24854TIP3 OH231135 8.385 8.460 3.183 0.4645 0.3958 -0.2312 24854TIP3 H131136 8.400 8.401 3.109 -2.7481 -0.2888 -0.5170 24854TIP3 H231137 8.304 8.506 3.160 -0.0863 0.9101 2.4069 24855TIP3 OH231138 7.176 2.288 1.799 0.0314 0.0419 -0.4375 24855TIP3 H131139 7.244 2.332 1.851 -1.1857 1.5318 -0.0417 24855TIP3 H231140 7.169 2.201 1.838 1.4611 -0.0358 -0.2792 24856TIP3 OH231141 2.555 8.126 0.024 -0.2284 0.1013 0.1437 24856TIP3 H131142 2.625 8.110 -0.039 0.3248 -1.0841 1.0150 24856TIP3 H231143 2.549 8.045 0.074 -2.8226 -0.1429 -0.4384 24857TIP3 OH231144 7.005 4.254 8.676 0.0823 -0.3950 0.0790 24857TIP3 H131145 6.954 4.201 8.738 0.7245 -1.3706 -0.1972 24857TIP3 H231146 6.962 4.241 8.592 -0.4662 0.4971 0.2082 24858TIP3 OH231147 0.353 4.913 10.590 -0.1193 -0.7964 0.7082 24858TIP3 H131148 0.325 4.886 10.503 0.1181 0.9615 0.0342 24858TIP3 H231149 0.278 4.960 10.626 1.5470 3.8013 -1.0505 24859TIP3 OH231150 3.559 7.581 12.526 0.5718 0.4264 -0.3051 24859TIP3 H131151 3.584 7.626 12.446 1.3851 0.8431 0.1706 24859TIP3 H231152 3.641 7.562 12.570 0.0875 1.7231 1.2458 24860TIP3 OH231153 8.303 3.765 -0.001 0.5642 0.7947 0.3308 24860TIP3 H131154 8.325 3.833 -0.064 -0.9994 0.5771 -0.5083 24860TIP3 H231155 8.264 3.812 0.073 -0.6807 0.8382 -0.3240 24861TIP3 OH231156 5.626 10.378 3.709 -0.4605 -0.0334 0.1828 24861TIP3 H131157 5.590 10.308 3.655 3.9492 -0.2705 -3.0127 24861TIP3 H231158 5.689 10.335 3.767 2.5297 1.0304 -2.0246 24862TIP3 OH231159 0.943 7.448 12.093 0.4553 0.0321 0.0719 24862TIP3 H131160 0.910 7.513 12.031 -0.1493 0.0880 0.4362 24862TIP3 H231161 1.017 7.407 12.049 0.5828 0.6827 -0.3235 24863TIP3 OH231162 5.731 0.616 10.536 0.4964 -0.1585 -0.2071 24863TIP3 H131163 5.720 0.542 10.596 2.3239 -0.3312 -0.0234 24863TIP3 H231164 5.746 0.575 10.450 2.7574 -0.0940 0.1078 24864TIP3 OH231165 8.587 0.141 1.223 -0.2532 0.4285 0.0339 24864TIP3 H131166 8.522 0.148 1.154 1.7699 2.4652 -1.8248 24864TIP3 H231167 8.670 0.165 1.181 1.3819 -0.0284 2.7478 24865TIP3 OH231168 4.994 4.021 2.493 -0.7962 0.1838 -0.0600 24865TIP3 H131169 4.968 4.089 2.555 -1.7027 0.4913 -0.7483 24865TIP3 H231170 4.926 3.954 2.501 0.9431 -1.4660 1.8013 24866TIP3 OH231171 10.296 5.139 2.279 0.3674 -0.5687 0.3916 24866TIP3 H131172 10.257 5.162 2.363 1.1348 1.9039 0.1533 24866TIP3 H231173 10.233 5.080 2.239 -1.6213 0.7969 1.3427 24867TIP3 OH231174 6.793 10.350 1.857 -0.8394 -0.6824 -0.0790 24867TIP3 H131175 6.816 10.305 1.938 1.7851 -1.1578 -0.9839 24867TIP3 H231176 6.859 10.321 1.794 -1.6969 1.0600 -1.8934 24868TIP3 OH231177 4.828 9.792 9.133 0.2582 0.3442 -0.3133 24868TIP3 H131178 4.906 9.846 9.149 -0.5677 0.9520 2.0793 24868TIP3 H231179 4.755 9.854 9.137 -0.5234 -0.5776 0.0438 24869TIP3 OH231180 11.572 9.174 1.810 -0.0674 0.0059 0.0536 24869TIP3 H131181 11.477 9.179 1.811 -0.0487 0.3424 0.6620 24869TIP3 H231182 11.601 9.265 1.809 0.2521 -0.0938 0.0405 24870TIP3 OH231183 4.317 4.708 12.187 -0.8349 0.1937 -0.2044 24870TIP3 H131184 4.358 4.660 12.115 -1.8568 0.2377 -0.8285 24870TIP3 H231185 4.388 4.719 12.251 -0.3505 -1.3391 -0.4359 24871TIP3 OH231186 8.055 10.590 2.157 0.2825 -0.2817 -0.0641 24871TIP3 H131187 7.961 10.608 2.158 0.1768 -0.8216 0.0272 24871TIP3 H231188 8.093 10.663 2.108 -0.3599 -0.8902 -1.5173 24872TIP3 OH231189 11.664 6.104 2.111 0.2064 0.9358 -0.2330 24872TIP3 H131190 11.751 6.088 2.149 0.7690 0.4844 -1.6601 24872TIP3 H231191 11.627 6.017 2.097 -0.5488 1.1307 0.4904 24873TIP3 OH231192 9.122 1.272 3.459 -0.2333 -0.1307 0.0543 24873TIP3 H131193 9.031 1.248 3.441 -0.7934 0.4298 1.8570 24873TIP3 H231194 9.174 1.205 3.414 -1.5688 -1.1530 -0.0451 24874TIP3 OH231195 0.670 1.358 1.050 -0.7573 0.3965 -0.3480 24874TIP3 H131196 0.764 1.344 1.064 -0.6771 0.2615 -0.9840 24874TIP3 H231197 0.666 1.414 0.972 -1.1865 0.9740 0.0804 24875TIP3 OH231198 2.324 11.306 0.959 0.9251 0.3046 -0.2171 24875TIP3 H131199 2.236 11.282 0.987 0.5557 1.5817 -0.2234 24875TIP3 H231200 2.381 11.271 1.028 0.5469 -1.5665 -0.8039 24876TIP3 OH231201 11.533 9.475 11.001 -0.9919 -0.0303 0.4775 24876TIP3 H131202 11.535 9.424 10.920 -1.5553 0.4863 0.1313 24876TIP3 H231203 11.625 9.485 11.025 -0.7507 0.7574 -0.7053 24877TIP3 OH231204 9.416 8.110 9.680 0.5270 -0.1815 -0.3166 24877TIP3 H131205 9.356 8.156 9.738 -1.5283 -1.2168 -1.5098 24877TIP3 H231206 9.398 8.017 9.695 1.7067 -0.5239 -0.8584 24878TIP3 OH231207 11.203 8.736 3.201 -0.1143 -0.3900 -0.1472 24878TIP3 H131208 11.238 8.649 3.187 1.7387 0.3638 -0.5136 24878TIP3 H231209 11.277 8.787 3.234 -0.4611 1.6027 -2.1737 24879TIP3 OH231210 5.820 6.761 9.918 0.1942 -0.0993 -0.0211 24879TIP3 H131211 5.809 6.847 9.879 0.2486 0.1940 0.5870 24879TIP3 H231212 5.907 6.733 9.890 -0.6597 -0.9430 -2.0357 24880TIP3 OH231213 1.855 8.350 0.366 -0.1235 -0.5275 0.0022 24880TIP3 H131214 1.808 8.420 0.322 0.1917 0.1459 0.7056 24880TIP3 H231215 1.946 8.360 0.337 0.0933 -0.0584 0.7963 24881TIP3 OH231216 11.295 3.168 12.228 -0.2987 -0.3422 -0.1542 24881TIP3 H131217 11.350 3.090 12.236 0.1327 0.1480 2.3279 24881TIP3 H231218 11.209 3.139 12.259 -1.3548 -0.8740 -3.2152 24882TIP3 OH231219 5.278 11.062 10.596 0.2651 -0.1486 0.7615 24882TIP3 H131220 5.230 11.144 10.587 -0.4947 -0.6452 0.1143 24882TIP3 H231221 5.233 11.014 10.666 0.0248 -0.4600 0.4026 24883TIP3 OH231222 11.389 3.153 9.928 -0.0248 -0.4330 -0.7782 24883TIP3 H131223 11.406 3.241 9.961 -1.0342 -0.0939 -1.1167 24883TIP3 H231224 11.460 3.137 9.865 -0.3873 0.5574 -1.4662 24884TIP3 OH231225 3.327 7.263 12.890 0.1435 -0.5378 0.1083 24884TIP3 H131226 3.254 7.222 12.936 -0.0787 -0.5083 -0.2145 24884TIP3 H231227 3.297 7.351 12.871 -0.4772 -1.1025 -1.6861 24885TIP3 OH231228 7.883 10.391 5.061 0.0151 0.1611 0.6067 24885TIP3 H131229 7.806 10.349 5.023 -0.2564 0.7103 0.5370 24885TIP3 H231230 7.921 10.441 4.989 0.3954 -0.0484 0.6602 24886TIP3 OH231231 2.185 10.713 8.771 -0.7590 -0.0295 -0.0360 24886TIP3 H131232 2.230 10.739 8.851 -0.5817 -0.9656 0.1711 24886TIP3 H231233 2.186 10.618 8.771 -0.2331 -0.0518 -1.4438 24887TIP3 OH231234 0.680 2.783 10.201 0.3798 -0.0561 0.3238 24887TIP3 H131235 0.615 2.788 10.131 0.7691 0.2481 -0.0255 24887TIP3 H231236 0.657 2.854 10.260 1.7388 1.5770 -0.9965 24888TIP3 OH231237 1.248 11.596 0.597 0.0113 0.3893 0.0555 24888TIP3 H131238 1.177 11.575 0.536 0.2291 -2.3821 0.6322 24888TIP3 H231239 1.203 11.629 0.675 -0.6919 -1.1709 0.3504 24889TIP3 OH231240 11.304 0.674 9.424 -0.2083 0.2691 -0.9487 24889TIP3 H131241 11.335 0.699 9.337 5.8643 -1.2190 0.3474 24889TIP3 H231242 11.322 0.750 9.479 0.0750 -0.2763 -0.2760 24890TIP3 OH231243 10.854 10.733 1.388 0.2255 0.3315 0.2781 24890TIP3 H131244 10.880 10.641 1.390 -1.0059 -0.0367 0.3570 24890TIP3 H231245 10.936 10.782 1.397 0.9938 -0.7393 -0.7499 24891TIP3 OH231246 11.352 7.998 4.015 0.5642 0.2589 0.0389 24891TIP3 H131247 11.439 7.985 4.054 1.2499 -0.3262 -1.5957 24891TIP3 H231248 11.370 8.016 3.922 -1.0468 0.5452 -0.2456 24892TIP3 OH231249 5.923 1.328 3.824 -0.6726 0.5736 -0.4483 24892TIP3 H131250 5.994 1.282 3.869 0.6370 1.9047 -1.0827 24892TIP3 H231251 5.958 1.349 3.738 -2.6090 -0.5828 -1.5923 24893TIP3 OH231252 7.625 9.318 10.128 0.0854 -0.2121 0.3530 24893TIP3 H131253 7.552 9.368 10.165 -1.3989 -0.8968 -1.4595 24893TIP3 H231254 7.603 9.226 10.145 0.1608 -0.4568 -0.7454 24894TIP3 OH231255 9.043 8.711 11.291 0.1578 0.2720 -0.0136 24894TIP3 H131256 9.116 8.753 11.245 -0.4846 0.9433 -0.4426 24894TIP3 H231257 8.985 8.680 11.221 -0.6369 0.9520 0.3335 24895TIP3 OH231258 9.678 8.536 4.144 0.0481 0.1757 0.3929 24895TIP3 H131259 9.617 8.604 4.116 0.4658 0.7256 0.7925 24895TIP3 H231260 9.761 8.582 4.158 0.2529 -0.3596 0.9971 24896TIP3 OH231261 0.561 3.699 8.766 -0.3645 -0.3403 -0.7970 24896TIP3 H131262 0.638 3.707 8.822 -1.1472 1.8421 0.1123 24896TIP3 H231263 0.595 3.706 8.677 0.5563 0.1602 -0.4240 24897TIP3 OH231264 3.951 2.199 10.849 -0.1459 -0.2996 -0.2051 24897TIP3 H131265 3.895 2.202 10.927 -0.3528 -0.9636 -0.3206 24897TIP3 H231266 4.035 2.168 10.881 -0.2418 -0.6080 -0.2539 24898TIP3 OH231267 0.481 0.322 1.897 0.1021 -0.3224 -0.2513 24898TIP3 H131268 0.511 0.400 1.944 -0.6090 0.7331 -1.4699 24898TIP3 H231269 0.441 0.267 1.964 -0.5890 0.9806 0.4421 24899TIP3 OH231270 6.391 4.368 9.103 -0.4156 0.1795 -0.0925 24899TIP3 H131271 6.470 4.414 9.133 0.5082 0.5211 -2.7262 24899TIP3 H231272 6.421 4.317 9.027 -2.7589 0.5336 -1.3517 24900TIP3 OH231273 11.632 11.007 9.145 0.5683 0.7864 0.4837 24900TIP3 H131274 11.713 10.957 9.136 0.4712 0.8313 -0.7593 24900TIP3 H231275 11.635 11.071 9.075 -0.7287 0.5346 0.1625 24901TIP3 OH231276 2.307 2.422 10.057 -0.0140 -0.1591 0.0576 24901TIP3 H131277 2.375 2.356 10.049 -0.2195 -0.3978 0.2875 24901TIP3 H231278 2.314 2.473 9.976 0.0145 -0.5814 -0.2096 24902TIP3 OH231279 10.481 11.103 2.326 -0.1944 0.3951 0.0030 24902TIP3 H131280 10.407 11.080 2.382 -1.5019 1.8114 -1.0631 24902TIP3 H231281 10.448 11.092 2.236 1.0855 0.4876 -0.5002 24903TIP3 OH231282 6.479 5.303 1.553 -0.1743 -0.4492 -0.1478 24903TIP3 H131283 6.470 5.219 1.597 0.8803 -0.3201 0.3374 24903TIP3 H231284 6.556 5.344 1.593 -2.0225 1.8051 1.3464 24904TIP3 OH231285 11.635 4.322 1.135 -0.5244 -0.4504 0.0955 24904TIP3 H131286 11.634 4.370 1.217 1.5945 1.3700 -0.8414 24904TIP3 H231287 11.631 4.390 1.067 -2.6357 -1.9099 -1.3723 24905TIP3 OH231288 9.110 5.418 10.577 -0.0414 -0.3786 -0.3144 24905TIP3 H131289 9.188 5.469 10.602 -1.2098 1.5842 -0.4762 24905TIP3 H231290 9.103 5.431 10.482 -0.7997 -0.1920 -0.2345 24906TIP3 OH231291 11.906 1.230 12.689 -0.1958 0.6898 0.1438 24906TIP3 H131292 11.894 1.237 12.783 0.9064 -0.7651 0.4337 24906TIP3 H231293 11.826 1.189 12.657 0.2865 -0.8282 0.7849 24907TIP3 OH231294 7.877 10.972 9.569 0.7363 0.3887 -0.0863 24907TIP3 H131295 7.874 10.922 9.650 0.5635 -1.1047 -0.9835 24907TIP3 H231296 7.807 10.935 9.515 0.8855 1.3110 -0.9420 24908TIP3 OH231297 1.781 1.853 3.814 0.6204 -0.1277 -0.4165 24908TIP3 H131298 1.866 1.819 3.841 1.2392 1.2281 -0.5514 24908TIP3 H231299 1.796 1.887 3.726 -0.2302 -0.4564 -0.6939 24909TIP3 OH231300 11.583 4.348 1.403 -0.1336 0.5968 0.4408 24909TIP3 H131301 11.638 4.414 1.445 2.2692 -0.1098 -1.3478 24909TIP3 H231302 11.532 4.311 1.474 1.6517 1.4075 2.2498 24910TIP3 OH231303 7.328 5.829 1.921 0.0265 -1.0934 0.4157 24910TIP3 H131304 7.345 5.744 1.963 -1.3635 -1.8657 -0.4923 24910TIP3 H231305 7.240 5.820 1.885 -0.7359 1.2469 1.5078 24911TIP3 OH231306 2.322 3.953 9.612 0.4885 0.5875 0.1221 24911TIP3 H131307 2.299 3.942 9.519 -1.7024 0.2244 0.6485 24911TIP3 H231308 2.300 4.044 9.631 -1.6400 -0.0014 0.8561 24912TIP3 OH231309 11.722 3.234 10.150 -0.3584 0.4077 -0.5262 24912TIP3 H131310 11.811 3.199 10.160 0.6994 1.6025 -4.0695 24912TIP3 H231311 11.682 3.177 10.084 -1.4865 1.1446 -0.4917 24913TIP3 OH231312 10.525 1.887 4.519 0.2567 0.5894 0.2620 24913TIP3 H131313 10.543 1.981 4.513 -1.0725 0.8472 -0.0794 24913TIP3 H231314 10.565 1.860 4.602 0.3613 1.5220 0.5240 24914TIP3 OH231315 7.960 1.142 1.352 -0.7574 -0.4290 -0.2508 24914TIP3 H131316 8.011 1.182 1.423 0.4116 2.4503 -2.4663 24914TIP3 H231317 7.884 1.199 1.342 -0.8178 -0.6818 -1.3752 24915TIP3 OH231318 2.172 8.975 9.084 0.5184 -0.0100 0.1133 24915TIP3 H131319 2.130 8.994 9.168 -1.2576 0.1390 -0.7614 24915TIP3 H231320 2.213 9.057 9.059 -0.4621 0.4644 0.0227 24916TIP3 OH231321 4.365 2.621 0.085 0.3675 -0.4009 -0.2209 24916TIP3 H131322 4.456 2.622 0.055 0.2331 -2.6944 -0.8862 24916TIP3 H231323 4.371 2.617 0.181 0.9550 -0.4576 -0.2606 24917TIP3 OH231324 2.383 8.524 2.054 -0.3703 0.5533 -0.4322 24917TIP3 H131325 2.316 8.455 2.053 -0.4710 0.6203 0.6566 24917TIP3 H231326 2.466 8.477 2.064 0.2123 0.1757 -5.0874 24918TIP3 OH231327 2.031 6.519 3.523 0.6717 0.0301 0.0502 24918TIP3 H131328 2.054 6.589 3.462 -1.2339 0.8494 0.1986 24918TIP3 H231329 2.100 6.453 3.511 1.0035 0.6854 -2.0904 24919TIP3 OH231330 10.349 9.934 0.461 -0.0648 0.0248 0.2652 24919TIP3 H131331 10.276 9.996 0.458 -0.0809 0.0149 0.4298 24919TIP3 H231332 10.416 9.980 0.513 -0.7520 -0.8089 1.9876 24920TIP3 OH231333 4.309 6.942 12.561 0.0881 0.3725 0.1226 24920TIP3 H131334 4.349 7.016 12.607 1.3810 -0.0569 -0.2751 24920TIP3 H231335 4.304 6.971 12.470 -0.3170 0.3300 0.1275 24921TIP3 OH231336 9.042 2.727 2.360 0.0100 -0.0572 -0.3874 24921TIP3 H131337 9.087 2.758 2.281 0.8610 -0.4968 -0.0919 24921TIP3 H231338 9.009 2.807 2.401 0.9820 0.3526 -0.3524 24922TIP3 OH231339 2.581 4.434 1.267 0.8771 -0.3127 -0.4067 24922TIP3 H131340 2.498 4.481 1.268 2.1645 2.1400 -0.4409 24922TIP3 H231341 2.585 4.390 1.352 -0.7853 -1.1826 -0.7390 24923TIP3 OH231342 7.809 5.370 2.233 1.1827 -0.1307 0.0331 24923TIP3 H131343 7.889 5.327 2.264 2.2114 0.7034 -1.3738 24923TIP3 H231344 7.751 5.298 2.208 0.7422 -0.8128 2.6767 24924TIP3 OH231345 0.936 7.941 11.621 -0.0342 0.4402 -0.1006 24924TIP3 H131346 0.928 8.000 11.546 1.6171 0.2717 -0.4602 24924TIP3 H231347 0.848 7.935 11.657 -0.8945 0.3810 -2.1204 24925TIP3 OH231348 10.113 6.462 9.751 0.1010 0.1716 0.1221 24925TIP3 H131349 10.131 6.503 9.666 0.4825 0.8466 0.5179 24925TIP3 H231350 10.100 6.536 9.811 -0.3096 -0.2959 0.6253 24926TIP3 OH231351 1.069 1.438 11.881 -0.4085 0.0602 0.0087 24926TIP3 H131352 1.021 1.498 11.939 0.5202 -1.0269 2.0413 24926TIP3 H231353 1.161 1.456 11.901 -0.0946 -2.3024 1.0793 24927TIP3 OH231354 0.158 1.000 12.939 -0.7621 -0.3796 -0.1643 24927TIP3 H131355 0.132 0.938 12.870 0.2500 -0.9368 -0.0739 24927TIP3 H231356 0.251 0.980 12.955 -0.9765 -0.2845 1.3716 24928TIP3 OH231357 4.910 3.485 12.210 -0.0884 0.3316 -0.4458 24928TIP3 H131358 4.823 3.453 12.233 0.1915 -1.1598 -1.3423 24928TIP3 H231359 4.909 3.490 12.114 0.5383 1.1839 -0.4249 24929TIP3 OH231360 1.033 4.626 0.664 0.1706 0.3351 0.0727 24929TIP3 H131361 1.096 4.613 0.735 -0.1018 -0.6079 0.1642 24929TIP3 H231362 1.087 4.641 0.586 0.6636 -2.5912 -0.2861 24930TIP3 OH231363 0.272 10.806 4.440 -0.2652 -0.5663 0.4682 24930TIP3 H131364 0.186 10.772 4.416 0.0143 -0.1154 -1.3197 24930TIP3 H231365 0.253 10.886 4.489 -0.8813 -0.0851 -0.5193 24931TIP3 OH231366 6.328 2.098 1.638 -0.5497 -0.5880 0.3549 24931TIP3 H131367 6.253 2.113 1.580 0.5303 -1.1510 -1.2407 24931TIP3 H231368 6.398 2.069 1.580 0.8345 -0.3768 1.8552 24932TIP3 OH231369 6.640 10.247 12.296 -0.1382 -0.2969 -0.2989 24932TIP3 H131370 6.647 10.310 12.368 1.9602 0.4591 -1.0751 24932TIP3 H231371 6.559 10.199 12.314 -1.0701 1.6506 1.0872 24933TIP3 OH231372 2.443 9.937 12.122 -0.0438 0.4085 -0.4229 24933TIP3 H131373 2.429 9.873 12.052 -0.1902 -1.4191 1.1914 24933TIP3 H231374 2.358 9.980 12.133 -0.6827 -0.9177 0.1042 24934TIP3 OH231375 8.376 8.340 9.232 0.1097 0.1264 0.2806 24934TIP3 H131376 8.427 8.330 9.151 2.7879 2.6636 1.4983 24934TIP3 H231377 8.307 8.403 9.209 -1.0395 -1.3697 -0.6750 24935TIP3 OH231378 5.862 8.065 8.554 0.0548 0.3790 -0.1309 24935TIP3 H131379 5.836 8.111 8.474 1.9407 -1.1931 -1.7518 24935TIP3 H231380 5.801 7.992 8.561 0.4858 -0.0518 -0.7334 24936TIP3 OH231381 0.173 0.110 11.924 0.4801 0.0641 -0.0230 24936TIP3 H131382 0.233 0.052 11.972 0.0137 -0.8187 -0.4728 24936TIP3 H231383 0.142 0.172 11.989 0.5574 -0.5507 0.6122 24937TIP3 OH231384 9.229 0.782 12.140 0.2658 0.0708 0.0597 24937TIP3 H131385 9.254 0.750 12.227 -0.5977 -0.9774 -0.0669 24937TIP3 H231386 9.309 0.823 12.107 1.2635 -1.4417 0.4785 24938TIP3 OH231387 10.875 3.062 8.035 0.6022 -0.6152 0.1269 24938TIP3 H131388 10.821 2.992 7.998 -2.1470 -0.2398 2.9747 24938TIP3 H231389 10.960 3.021 8.052 -0.3254 -2.7044 -0.0464 24939TIP3 OH231390 8.660 0.979 4.937 -0.3798 -0.2966 -0.0652 24939TIP3 H131391 8.686 1.019 5.020 0.0074 0.4521 -0.5330 24939TIP3 H231392 8.617 1.050 4.889 2.3308 0.2919 -1.8456 24940TIP3 OH231393 0.682 10.158 11.807 0.1787 -0.0544 0.2149 24940TIP3 H131394 0.745 10.091 11.784 -0.5309 -1.0089 0.9415 24940TIP3 H231395 0.732 10.223 11.857 0.5206 -1.0292 1.1822 24941TIP3 OH231396 6.598 5.707 2.571 -0.1996 0.1180 -0.6193 24941TIP3 H131397 6.571 5.627 2.526 -0.1359 -0.4711 0.3694 24941TIP3 H231398 6.674 5.738 2.522 -0.1470 -0.4927 -0.9284 24942TIP3 OH231399 10.515 4.423 2.715 0.2059 0.0126 -0.1146 24942TIP3 H131400 10.489 4.331 2.722 -0.2979 -0.0548 -2.0952 24942TIP3 H231401 10.572 4.425 2.638 -2.6065 1.8451 -2.3366 24943TIP3 OH231402 1.406 7.151 1.120 -0.5786 0.1233 -0.7434 24943TIP3 H131403 1.443 7.193 1.198 -1.4632 2.5702 -1.5258 24943TIP3 H231404 1.337 7.094 1.153 0.7688 -0.9078 0.3953 24944TIP3 OH231405 4.985 3.187 1.378 0.2040 -0.2636 -0.7253 24944TIP3 H131406 4.911 3.152 1.428 0.7111 -0.7186 -0.2634 24944TIP3 H231407 4.946 3.244 1.313 -0.5898 -0.8938 -0.8203 24945TIP3 OH231408 4.395 6.287 10.873 0.1682 0.5359 0.4701 24945TIP3 H131409 4.469 6.265 10.816 -1.8196 0.3743 -2.2265 24945TIP3 H231410 4.327 6.318 10.813 -2.0117 0.5961 2.8238 24946TIP3 OH231411 2.202 6.408 10.555 -0.5081 0.3037 -0.3782 24946TIP3 H131412 2.139 6.419 10.626 2.5168 2.2809 2.2717 24946TIP3 H231413 2.212 6.313 10.546 -0.4762 -0.0285 2.4515 24947TIP3 OH231414 6.326 4.916 9.999 0.0264 -0.4354 0.4221 24947TIP3 H131415 6.289 5.004 10.009 0.3807 -0.2856 0.4335 24947TIP3 H231416 6.251 4.858 10.006 -0.0317 -0.2225 1.8642 24948TIP3 OH231417 5.518 8.481 10.720 -0.1058 -0.1786 -0.4135 24948TIP3 H131418 5.455 8.547 10.747 -1.2197 -0.3953 -2.3061 24948TIP3 H231419 5.603 8.517 10.745 -0.6466 2.1334 -1.5923 24949TIP3 OH231420 0.954 2.289 9.582 -0.2426 -0.3097 -0.0009 24949TIP3 H131421 1.024 2.348 9.554 -0.3119 -0.4667 -0.5195 24949TIP3 H231422 0.990 2.201 9.569 -1.4239 -0.4740 -2.7863 24950TIP3 OH231423 9.522 1.563 12.482 -0.3955 -0.2956 0.1577 24950TIP3 H131424 9.455 1.536 12.418 0.0796 1.8142 -1.3208 24950TIP3 H231425 9.494 1.650 12.511 1.5262 0.5079 -0.2769 24951TIP3 OH231426 5.819 10.673 1.363 0.3129 -0.1213 -0.0468 24951TIP3 H131427 5.811 10.756 1.316 1.2886 0.2147 0.3502 24951TIP3 H231428 5.792 10.607 1.300 -0.0222 0.4598 -0.5234 24952TIP3 OH231429 10.006 7.777 8.716 0.9993 -0.6703 -0.8832 24952TIP3 H131430 9.981 7.798 8.626 -1.3023 1.4030 0.1227 24952TIP3 H231431 10.086 7.828 8.731 -0.1796 1.3450 -0.9683 24953TIP3 OH231432 4.928 9.892 9.738 -0.0410 -0.5434 -0.2789 24953TIP3 H131433 4.883 9.894 9.654 0.1675 1.1829 -0.3877 24953TIP3 H231434 5.006 9.946 9.725 0.6757 -1.3015 0.6660 24954TIP3 OH231435 2.987 9.846 4.132 -0.2506 0.1196 -0.0948 24954TIP3 H131436 2.988 9.909 4.060 0.8283 -0.5619 -0.7108 24954TIP3 H231437 3.075 9.809 4.132 -0.8112 -1.2705 0.3616 24955TIP3 OH231438 7.231 1.427 2.652 0.3930 0.2477 -0.6678 24955TIP3 H131439 7.289 1.437 2.577 1.1497 1.2871 0.0253 24955TIP3 H231440 7.145 1.455 2.621 0.4117 -0.5668 -1.4888 24956TIP3 OH231441 1.886 3.302 10.184 -0.0738 -0.4724 -0.3355 24956TIP3 H131442 1.868 3.212 10.158 -0.5441 -0.5706 0.2821 24956TIP3 H231443 1.805 3.331 10.226 0.6154 -0.3332 0.9660 24957TIP3 OH231444 1.104 2.288 3.420 -0.0026 -0.4298 0.0445 24957TIP3 H131445 1.180 2.342 3.445 -0.5306 1.0839 -1.4833 24957TIP3 H231446 1.029 2.345 3.435 -0.6300 -0.9768 -0.9748 24958TIP3 OH231447 5.669 1.857 2.988 -0.2451 -0.0686 0.0804 24958TIP3 H131448 5.751 1.891 2.955 0.4473 -0.4364 1.3378 24958TIP3 H231449 5.672 1.763 2.969 0.6471 -0.4837 2.0356 24959TIP3 OH231450 4.602 8.994 9.630 -0.5514 0.2505 0.1798 24959TIP3 H131451 4.520 9.040 9.647 -1.4798 -1.7937 1.8249 24959TIP3 H231452 4.650 9.001 9.712 0.6989 0.9371 -0.5872 24960TIP3 OH231453 3.852 11.809 9.241 0.2945 0.0722 0.4830 24960TIP3 H131454 3.928 11.792 9.186 -0.4095 -1.3986 -0.0801 24960TIP3 H231455 3.858 11.902 9.262 1.8606 0.1292 -0.1204 24961TIP3 OH231456 10.335 7.253 13.005 0.2252 -0.3074 -0.4368 24961TIP3 H131457 10.321 7.348 13.001 1.3212 -0.1137 -0.0175 24961TIP3 H231458 10.418 7.239 12.960 -0.1909 -1.1465 -0.9697 24962TIP3 OH231459 2.963 4.292 1.025 -0.3104 0.1358 0.4692 24962TIP3 H131460 2.977 4.197 1.020 0.4753 0.1807 1.5297 24962TIP3 H231461 2.867 4.302 1.025 -0.4622 -0.8235 2.4990 24963TIP3 OH231462 6.580 4.813 12.833 -0.2538 0.0137 0.1002 24963TIP3 H131463 6.549 4.722 12.836 1.4531 -0.6022 -0.1174 24963TIP3 H231464 6.513 4.859 12.782 -0.6474 -1.3281 -0.6405 24964TIP3 OH231465 6.552 3.463 0.426 -0.0397 -0.1328 -0.5857 24964TIP3 H131466 6.505 3.540 0.458 0.7831 -0.0006 0.3560 24964TIP3 H231467 6.640 3.495 0.407 0.5766 -1.0146 0.6800 24965TIP3 OH231468 10.906 3.828 8.934 0.1051 -0.7819 -0.0368 24965TIP3 H131469 10.893 3.906 8.881 0.0207 -0.7183 0.0766 24965TIP3 H231470 10.957 3.859 9.009 -2.1019 -0.2877 1.3498 24966TIP3 OH231471 7.614 3.147 2.884 -0.4591 0.5313 0.5676 24966TIP3 H131472 7.616 3.143 2.980 1.1736 -0.5355 0.5259 24966TIP3 H231473 7.706 3.146 2.858 -0.8873 -0.0659 -1.0508 24967TIP3 OH231474 4.952 11.456 2.022 0.3440 0.2012 -0.7757 24967TIP3 H131475 4.935 11.488 1.933 -1.3610 0.4800 -0.3851 24967TIP3 H231476 5.041 11.486 2.042 -0.3528 2.8215 -1.2638 24968TIP3 OH231477 9.481 4.422 12.992 -0.2420 -0.2056 -0.5771 24968TIP3 H131478 9.519 4.368 12.924 -0.2503 -1.4950 0.3978 24968TIP3 H231479 9.528 4.505 12.987 -0.0073 -0.4044 -1.8965 24969TIP3 OH231480 11.824 11.528 10.650 -0.4213 -1.0771 -0.0211 24969TIP3 H131481 11.740 11.530 10.604 0.8175 -1.5791 -2.4863 24969TIP3 H231482 11.820 11.601 10.711 -2.4688 -0.8444 -0.3651 24970TIP3 OH231483 9.550 5.669 12.453 0.2576 0.1445 0.1064 24970TIP3 H131484 9.596 5.684 12.370 0.6260 -0.1692 0.2531 24970TIP3 H231485 9.539 5.757 12.490 1.0815 0.1918 0.2522 24971TIP3 OH231486 2.006 6.626 12.628 0.4752 0.3549 0.1294 24971TIP3 H131487 1.946 6.558 12.596 2.8596 -2.3366 0.9469 24971TIP3 H231488 2.039 6.668 12.548 1.2181 -1.6100 -0.6876 24972TIP3 OH231489 10.729 0.442 10.558 0.0673 -0.3138 -0.1793 24972TIP3 H131490 10.773 0.482 10.632 -0.7347 1.1438 -0.4480 24972TIP3 H231491 10.646 0.410 10.594 -0.6036 0.9567 -0.5329 24973TIP3 OH231492 8.257 9.784 12.148 -0.2576 0.4673 -0.8662 24973TIP3 H131493 8.217 9.734 12.077 0.4904 -0.6530 -0.5226 24973TIP3 H231494 8.188 9.843 12.178 -0.8261 0.4004 -1.9844 24974TIP3 OH231495 3.497 7.990 12.430 0.9211 0.0983 -0.5049 24974TIP3 H131496 3.567 7.955 12.485 0.7812 0.7263 0.0890 24974TIP3 H231497 3.468 8.069 12.476 0.1007 0.0686 -0.9546 24975TIP3 OH231498 5.097 8.818 2.041 0.7272 0.0685 0.9865 24975TIP3 H131499 5.165 8.820 2.108 1.2973 -0.2454 0.4276 24975TIP3 H231500 5.113 8.737 1.993 0.1437 0.1453 0.6535 24976TIP3 OH231501 8.068 8.381 2.875 -0.0118 0.0658 0.3015 24976TIP3 H131502 8.079 8.437 2.951 -0.8547 1.2262 -0.4000 24976TIP3 H231503 8.148 8.329 2.872 0.4896 0.7296 1.3675 24977TIP3 OH231504 6.075 8.503 0.281 -0.3068 -0.4170 0.0810 24977TIP3 H131505 6.131 8.501 0.358 -1.9257 -0.8553 1.3035 24977TIP3 H231506 6.011 8.573 0.300 0.4757 0.8887 -1.7806 24978TIP3 OH231507 0.665 6.321 11.760 -0.0656 0.6533 0.3387 24978TIP3 H131508 0.691 6.352 11.673 0.0810 -2.8971 -1.0359 24978TIP3 H231509 0.741 6.271 11.791 -0.9367 0.0172 1.5238 24979TIP3 OH231510 1.862 0.205 10.761 0.2561 0.7037 -0.3357 24979TIP3 H131511 1.780 0.156 10.768 1.2447 -0.8557 1.4952 24979TIP3 H231512 1.845 0.286 10.808 -0.6061 0.9726 -1.0819 24980TIP3 OH231513 5.703 8.255 9.911 0.0383 -0.3908 -0.7124 24980TIP3 H131514 5.680 8.182 9.969 0.9354 -1.2615 -1.4128 24980TIP3 H231515 5.618 8.289 9.881 -0.4496 0.0821 1.0672 24981TIP3 OH231516 8.531 2.965 11.725 0.3529 -0.5017 0.3392 24981TIP3 H131517 8.459 2.914 11.688 -0.5174 1.4300 -0.7153 24981TIP3 H231518 8.497 3.054 11.731 2.9571 0.6822 -1.1104 24982TIP3 OH231519 4.759 8.404 9.567 -0.9587 -0.6191 0.3528 24982TIP3 H131520 4.811 8.412 9.647 -1.2327 0.0802 0.4678 24982TIP3 H231521 4.770 8.487 9.522 -0.1054 -1.3330 -0.7864 24983TIP3 OH231522 4.476 6.830 11.111 1.1621 0.3613 -0.4268 24983TIP3 H131523 4.427 6.911 11.095 -0.0712 -0.3542 -0.4038 24983TIP3 H231524 4.412 6.760 11.096 2.2765 -0.6252 -0.7170 24984TIP3 OH231525 8.067 8.252 9.241 -0.6205 0.0514 0.1073 24984TIP3 H131526 8.081 8.339 9.278 -0.0058 -0.5069 1.2765 24984TIP3 H231527 7.971 8.243 9.235 -0.6785 0.9026 -0.2999 24985TIP3 OH231528 1.223 2.449 1.198 -0.0486 0.0093 1.0932 24985TIP3 H131529 1.182 2.532 1.226 -0.5590 -0.7279 2.6740 24985TIP3 H231530 1.151 2.386 1.201 -0.0394 -0.2265 -1.6698 24986TIP3 OH231531 10.637 5.863 12.619 0.7230 -0.4445 -0.1764 24986TIP3 H131532 10.668 5.787 12.570 1.4882 -1.2427 1.4419 24986TIP3 H231533 10.643 5.836 12.711 -1.0655 0.8203 0.3693 24987TIP3 OH231534 8.234 8.923 0.976 -0.2118 0.0396 0.3271 24987TIP3 H131535 8.162 8.934 1.038 1.1821 -2.4797 2.6200 24987TIP3 H231536 8.282 8.847 1.008 3.2919 1.3491 -1.2761 24988TIP3 OH231537 4.144 8.378 4.532 0.3046 0.5779 -0.0323 24988TIP3 H131538 4.129 8.392 4.626 -1.3724 2.4610 -0.5091 24988TIP3 H231539 4.116 8.288 4.516 -0.8104 0.7072 1.0406 24989TIP3 OH231540 3.326 11.476 12.479 -0.0325 0.8955 0.4861 24989TIP3 H131541 3.294 11.561 12.451 -0.1513 0.9665 0.8322 24989TIP3 H231542 3.340 11.485 12.573 -2.4699 -0.1860 1.0344 24990TIP3 OH231543 11.173 0.369 1.493 -0.3271 -0.1777 -0.1948 24990TIP3 H131544 11.077 0.372 1.487 -0.2664 1.8798 -1.0070 24990TIP3 H231545 11.193 0.422 1.571 0.1907 1.4023 -1.3486 24991TIP3 OH231546 2.706 9.947 9.852 -0.2066 0.1842 0.6669 24991TIP3 H131547 2.700 9.994 9.935 -1.0195 0.3096 0.5473 24991TIP3 H231548 2.773 9.881 9.867 -0.5026 0.0589 1.5045 24992TIP3 OH231549 1.421 3.066 8.208 -0.1345 0.5031 -0.2455 24992TIP3 H131550 1.516 3.075 8.205 -0.0258 -0.7250 -2.0634 24992TIP3 H231551 1.401 3.050 8.300 1.3493 1.3175 0.2413 24993TIP3 OH231552 8.660 2.223 11.006 0.1144 0.0237 0.1011 24993TIP3 H131553 8.703 2.307 11.018 -1.0080 0.6858 -0.3306 24993TIP3 H231554 8.612 2.208 11.087 -2.0329 1.2517 -0.8442 24994TIP3 OH231555 5.538 1.366 2.242 0.7074 -0.1669 -0.5515 24994TIP3 H131556 5.611 1.339 2.297 0.3962 0.9571 0.4376 24994TIP3 H231557 5.573 1.435 2.186 0.5826 -0.1120 -0.5634 24995TIP3 OH231558 4.131 4.859 3.489 0.1515 0.4704 0.3191 24995TIP3 H131559 4.226 4.862 3.496 0.0496 0.1211 2.6640 24995TIP3 H231560 4.099 4.894 3.573 -1.6858 -2.8267 1.1803 24996TIP3 OH231561 3.784 8.625 0.607 -0.0943 -0.5790 0.1274 24996TIP3 H131562 3.872 8.659 0.590 -0.9775 1.0300 -1.6476 24996TIP3 H231563 3.729 8.703 0.609 -1.8313 -1.6982 -1.3532 24997TIP3 OH231564 8.157 6.047 9.451 -0.4807 0.3394 0.5600 24997TIP3 H131565 8.099 5.975 9.426 0.8629 -1.0502 1.3032 24997TIP3 H231566 8.228 6.043 9.387 -0.4551 1.0947 0.5362 24998TIP3 OH231567 7.012 6.798 4.809 0.0039 0.1264 0.2331 24998TIP3 H131568 6.923 6.791 4.777 -0.3126 1.4432 0.7569 24998TIP3 H231569 7.029 6.715 4.852 -1.3219 0.2256 0.9915 24999TIP3 OH231570 1.512 0.859 9.601 -0.0143 -0.6694 -0.2823 24999TIP3 H131571 1.604 0.879 9.586 0.6318 -2.9728 0.1246 24999TIP3 H231572 1.477 0.937 9.642 1.7583 0.2684 -0.4423 25000TIP3 OH231573 2.319 9.799 11.937 0.2574 -0.1802 0.1413 25000TIP3 H131574 2.243 9.793 11.879 -0.3148 1.0688 0.7316 25000TIP3 H231575 2.377 9.729 11.908 -0.3901 -0.1097 -1.4004 25001TIP3 OH231576 5.132 0.127 1.200 0.6997 0.1678 -0.4239 25001TIP3 H131577 5.052 0.114 1.150 0.9351 1.8405 -1.3101 25001TIP3 H231578 5.199 0.146 1.134 0.9035 2.9496 0.4658 25002TIP3 OH231579 7.879 8.104 2.310 0.5602 0.0063 0.0166 25002TIP3 H131580 7.862 8.118 2.217 0.5028 -1.2256 -0.1719 25002TIP3 H231581 7.974 8.111 2.318 0.7452 -1.4842 -0.4566 25003TIP3 OH231582 7.266 2.312 12.884 -0.5403 -0.0517 0.2380 25003TIP3 H131583 7.338 2.252 12.906 -0.0666 0.3908 -0.0699 25003TIP3 H231584 7.209 2.310 12.961 -0.8224 -1.3130 0.0171 25004TIP3 OH231585 3.038 10.053 4.404 0.2035 0.1563 -0.3271 25004TIP3 H131586 3.029 10.148 4.393 -0.6071 -0.0063 -1.2631 25004TIP3 H231587 2.959 10.017 4.364 0.8537 -0.9486 -0.6600 25005TIP3 OH231588 1.704 8.950 2.971 -0.3153 0.1331 -0.8683 25005TIP3 H131589 1.654 8.950 2.889 0.1960 -0.3459 -1.1868 25005TIP3 H231590 1.795 8.965 2.945 -0.3238 1.4224 -0.2538 25006TIP3 OH231591 7.070 2.513 11.894 0.7911 -0.1604 -0.1717 25006TIP3 H131592 6.984 2.474 11.910 1.3359 -1.4702 -0.2459 25006TIP3 H231593 7.123 2.440 11.861 2.0014 0.5603 0.1200 25007TIP3 OH231594 5.043 10.260 11.287 0.0379 0.2337 0.2115 25007TIP3 H131595 4.967 10.205 11.305 0.5306 -1.0898 -1.5001 25007TIP3 H231596 5.114 10.198 11.268 0.9566 1.4393 -0.4688 25008TIP3 OH231597 10.336 5.435 1.009 -0.1596 -0.1781 0.0818 25008TIP3 H131598 10.310 5.460 1.098 0.1836 -1.3409 0.5267 25008TIP3 H231599 10.327 5.340 1.007 -0.0072 -0.1833 -1.0871 25009TIP3 OH231600 5.251 9.329 1.808 -1.3535 -0.2109 0.1256 25009TIP3 H131601 5.288 9.410 1.843 0.1719 -1.2179 0.9505 25009TIP3 H231602 5.194 9.297 1.878 1.0727 -1.8051 1.5167 25010TIP3 OH231603 10.390 9.976 2.491 -0.0887 -0.7576 -0.3508 25010TIP3 H131604 10.397 9.936 2.404 0.5467 1.9535 -1.6525 25010TIP3 H231605 10.480 10.000 2.514 -0.1256 -2.1620 1.4805 25011TIP3 OH231606 5.336 9.577 1.930 -0.1013 -0.1718 0.1448 25011TIP3 H131607 5.327 9.574 2.025 -2.1707 0.4708 0.0128 25011TIP3 H231608 5.336 9.670 1.908 0.9252 -0.3022 -0.4559 25012TIP3 OH231609 3.937 7.916 1.305 -0.1155 0.0896 -0.1862 25012TIP3 H131610 3.853 7.884 1.336 -0.3110 -1.7616 -2.3731 25012TIP3 H231611 3.915 7.982 1.239 0.1248 -0.3860 -0.7517 25013TIP3 OH231612 7.994 11.403 4.169 -0.2712 -0.0234 0.3519 25013TIP3 H131613 8.035 11.480 4.209 0.0009 -0.2904 0.5927 25013TIP3 H231614 8.064 11.363 4.118 -0.1892 -0.5550 0.8698 25014TIP3 OH231615 10.874 10.772 0.846 -0.2405 -0.9777 -0.1036 25014TIP3 H131616 10.943 10.829 0.811 0.1928 0.0847 2.2999 25014TIP3 H231617 10.792 10.814 0.820 0.0490 -0.4815 -0.2273 25015TIP3 OH231618 7.623 9.616 12.887 -0.0462 -0.1161 0.1721 25015TIP3 H131619 7.712 9.612 12.921 -0.0428 -2.7386 0.0762 25015TIP3 H231620 7.567 9.598 12.963 -0.2468 -2.0698 -0.3802 25016TIP3 OH231621 0.163 8.234 1.262 0.2859 -0.3199 -0.1485 25016TIP3 H131622 0.097 8.180 1.218 0.6492 -0.5066 -0.4706 25016TIP3 H231623 0.145 8.221 1.355 -1.1116 0.8508 -0.2059 25017TIP3 OH231624 2.919 5.320 0.738 -0.0227 0.2008 0.8889 25017TIP3 H131625 2.842 5.283 0.783 0.6246 -1.3408 0.7787 25017TIP3 H231626 2.952 5.385 0.799 0.7073 -1.6916 2.6553 25018TIP3 OH231627 4.975 2.837 11.650 0.1662 -0.2943 0.0011 25018TIP3 H131628 5.003 2.748 11.673 -0.9567 -0.7327 -0.2619 25018TIP3 H231629 4.997 2.845 11.557 -0.3563 -0.5551 -0.1480 25019TIP3 OH231630 8.307 7.407 13.002 -0.6710 0.0548 -0.0446 25019TIP3 H131631 8.238 7.472 13.016 1.1150 2.5422 -2.0107 25019TIP3 H231632 8.378 7.455 12.960 2.1349 -2.4754 1.3926 25020TIP3 OH231633 1.197 4.730 10.980 0.2980 -0.3464 0.3417 25020TIP3 H131634 1.188 4.743 11.075 1.7038 -0.7695 0.5661 25020TIP3 H231635 1.223 4.816 10.947 1.7044 -0.6186 0.6516 25021TIP3 OH231636 7.256 4.938 9.837 0.1177 -0.2500 0.3257 25021TIP3 H131637 7.299 5.023 9.830 -0.8217 0.1294 -1.3460 25021TIP3 H231638 7.325 4.875 9.821 0.1393 0.3496 -2.4081 25022TIP3 OH231639 3.146 8.750 3.001 0.2275 0.9259 0.5674 25022TIP3 H131640 3.233 8.744 2.961 -0.4674 1.1419 -1.0500 25022TIP3 H231641 3.107 8.829 2.962 0.1832 2.2601 3.1137 25023TIP3 OH231642 2.219 4.760 2.158 0.0016 0.8002 -0.2884 25023TIP3 H131643 2.124 4.758 2.170 -0.1947 2.5405 -1.2050 25023TIP3 H231644 2.232 4.816 2.081 1.6832 -0.9443 -1.3499 25024TIP3 OH231645 4.509 3.545 1.150 0.0506 0.2729 -0.3198 25024TIP3 H131646 4.553 3.462 1.130 2.3113 1.0302 1.1823 25024TIP3 H231647 4.426 3.519 1.190 -0.1008 -1.2134 -1.4891 25025TIP3 OH231648 10.962 5.252 3.089 0.4268 -0.3310 0.5578 25025TIP3 H131649 11.033 5.189 3.082 -0.4065 -1.0901 -2.9786 25025TIP3 H231650 10.882 5.200 3.092 -0.2167 0.4704 -1.1775 25026TIP3 OH231651 5.293 0.112 12.999 0.0362 -0.0402 -0.2445 25026TIP3 H131652 5.245 0.155 13.069 -0.0285 -1.4336 0.6079 25026TIP3 H231653 5.342 0.182 12.957 -1.9545 1.2716 -0.5273 25027TIP3 OH231654 10.542 10.246 0.952 -0.5082 -0.2796 -0.3255 25027TIP3 H131655 10.570 10.275 0.865 -0.3470 0.7199 0.0402 25027TIP3 H231656 10.624 10.231 1.000 -0.4756 2.7267 0.7721 25028TIP3 OH231657 2.519 6.837 10.605 0.1796 0.2287 -0.0396 25028TIP3 H131658 2.615 6.842 10.611 0.1786 -0.1942 0.3786 25028TIP3 H231659 2.496 6.898 10.535 0.8468 -0.4104 -0.8278 25029TIP3 OH231660 5.358 2.265 4.043 -0.4665 -0.3957 -0.2380 25029TIP3 H131661 5.446 2.231 4.030 -0.9863 -1.5460 -0.9177 25029TIP3 H231662 5.323 2.278 3.954 -0.9256 0.1877 0.0198 25030TIP3 OH231663 1.924 10.259 0.174 0.0213 -0.2169 -0.4791 25030TIP3 H131664 1.992 10.259 0.241 -1.7262 -1.2448 1.4097 25030TIP3 H231665 1.948 10.187 0.115 1.5997 0.7181 -1.0042 25031TIP3 OH231666 7.390 10.891 2.731 -0.0443 0.2010 0.0311 25031TIP3 H131667 7.484 10.897 2.718 -0.1209 0.2498 -0.4927 25031TIP3 H231668 7.359 10.834 2.661 -0.2415 -0.8446 0.9414 25032TIP3 OH231669 4.472 6.922 3.317 0.3273 0.1333 0.7549 25032TIP3 H131670 4.418 6.986 3.271 0.9664 1.4275 1.7430 25032TIP3 H231671 4.537 6.894 3.252 -1.3504 -1.3393 -0.4086 25033TIP3 OH231672 8.695 1.409 1.773 0.2496 -0.0175 0.2681 25033TIP3 H131673 8.685 1.332 1.829 -1.1680 -0.1400 -0.1316 25033TIP3 H231674 8.759 1.383 1.707 -1.0639 -1.2681 -0.5477 25034TIP3 OH231675 10.072 9.145 3.818 -0.0295 -0.1235 -0.8042 25034TIP3 H131676 10.050 9.211 3.753 0.2046 0.6209 -0.1469 25034TIP3 H231677 10.166 9.129 3.805 0.1265 0.3850 -0.3418 25035TIP3 OH231678 0.559 6.683 12.884 -0.2115 0.1056 0.3150 25035TIP3 H131679 0.540 6.684 12.790 0.0099 -1.1672 0.2438 25035TIP3 H231680 0.487 6.733 12.923 -0.8498 -0.1858 -0.4498 25036TIP3 OH231681 2.111 1.266 8.840 -0.0875 0.2741 -0.2668 25036TIP3 H131682 2.047 1.326 8.803 -0.3234 -1.0157 -2.0857 25036TIP3 H231683 2.107 1.282 8.935 -0.2474 2.9328 -0.6433 25037TIP3 OH231684 8.052 1.650 1.774 -0.8694 -0.0797 0.1190 25037TIP3 H131685 7.979 1.646 1.836 -1.2431 2.1794 -0.0863 25037TIP3 H231686 8.119 1.701 1.820 -0.2361 -0.3571 -0.4811 25038TIP3 OH231687 10.986 3.269 0.533 0.1425 -0.1140 0.1342 25038TIP3 H131688 10.960 3.301 0.619 1.1947 -1.6407 1.0648 25038TIP3 H231689 10.908 3.228 0.497 -0.8098 2.0809 -0.4521 25039TIP3 OH231690 6.752 4.239 11.800 0.1585 -0.0055 0.4316 25039TIP3 H131691 6.739 4.210 11.710 -0.3427 0.3297 0.3943 25039TIP3 H231692 6.702 4.178 11.854 0.9977 -0.6134 0.5489 25040TIP3 OH231693 7.267 0.901 3.472 0.2436 -0.1555 0.3284 25040TIP3 H131694 7.299 0.978 3.426 0.6407 -1.7697 -2.3172 25040TIP3 H231695 7.180 0.885 3.434 -0.2203 -0.4925 1.4976 25041TIP3 OH231696 7.781 7.893 2.767 -0.0965 -0.2469 -0.0005 25041TIP3 H131697 7.869 7.875 2.800 0.6487 1.4537 -0.9539 25041TIP3 H231698 7.794 7.945 2.688 -1.8372 -3.3864 -2.6215 25042TIP3 OH231699 6.891 2.612 3.910 -0.0556 -0.0836 -0.3343 25042TIP3 H131700 6.820 2.673 3.890 -1.0403 -0.0743 2.6555 25042TIP3 H231701 6.935 2.651 3.985 0.1955 -2.3148 0.7489 25043TIP3 OH231702 1.971 1.069 0.024 0.4163 0.2598 0.0273 25043TIP3 H131703 1.969 1.048 0.117 -1.0308 -0.5509 -0.1690 25043TIP3 H231704 1.880 1.061 -0.005 0.9253 -0.0572 -1.5811 25044TIP3 OH231705 8.206 1.145 12.177 -0.0568 0.0206 0.2457 25044TIP3 H131706 8.289 1.097 12.181 -1.2035 -2.2094 -0.5851 25044TIP3 H231707 8.195 1.183 12.265 1.0452 -1.0918 0.8932 25045TIP3 OH231708 1.468 10.041 2.531 0.6466 0.3363 -0.1306 25045TIP3 H131709 1.376 10.022 2.514 0.3818 -0.9233 2.2532 25045TIP3 H231710 1.479 10.133 2.505 -1.7172 1.0010 0.9378 25046TIP3 OH231711 8.698 7.125 2.553 0.0495 -0.0752 0.8361 25046TIP3 H131712 8.719 7.148 2.463 -0.1069 -0.1682 0.7763 25046TIP3 H231713 8.694 7.209 2.599 0.5122 -0.0532 0.8395 25047TIP3 OH231714 11.415 9.604 1.410 -0.1157 -0.4043 -0.2129 25047TIP3 H131715 11.337 9.616 1.356 -2.0779 -0.1365 2.4588 25047TIP3 H231716 11.426 9.687 1.456 1.6705 -0.5039 -0.3781 25048TIP3 OH231717 8.416 3.651 11.821 0.6374 -0.2679 -0.2842 25048TIP3 H131718 8.331 3.613 11.797 -0.3554 1.5820 0.1158 25048TIP3 H231719 8.480 3.585 11.793 -0.8158 -1.0098 -2.1079 25049TIP3 OH231720 3.247 7.522 12.817 -0.0204 -0.3382 0.4579 25049TIP3 H131721 3.236 7.614 12.793 -1.5834 -0.6618 -0.2294 25049TIP3 H231722 3.167 7.501 12.866 -0.2133 -1.6077 -0.3534 25050TIP3 OH231723 1.644 4.744 1.015 -0.1584 0.3319 0.2274 25050TIP3 H131724 1.626 4.661 1.059 0.1408 0.7058 1.0692 25050TIP3 H231725 1.734 4.737 0.985 0.5991 1.1585 2.1872 25051TIP3 OH231726 9.461 0.892 8.685 -0.0240 0.0470 0.0354 25051TIP3 H131727 9.519 0.847 8.623 -0.7929 -0.3248 -0.4420 25051TIP3 H231728 9.503 0.976 8.702 0.1103 0.2398 -1.1625 25052TIP3 OH231729 6.113 4.970 11.116 0.3979 0.9098 0.0105 25052TIP3 H131730 6.096 4.943 11.207 0.1245 -0.8468 -0.5197 25052TIP3 H231731 6.053 5.043 11.101 -2.4903 -1.2711 0.0579 25053TIP3 OH231732 5.559 2.526 4.493 -0.0584 -0.4745 0.3072 25053TIP3 H131733 5.543 2.620 4.495 3.3415 0.2086 0.9991 25053TIP3 H231734 5.647 2.515 4.530 1.0992 -3.5802 -2.8007 25054TIP3 OH231735 11.314 8.140 8.317 0.1304 0.1067 -0.3047 25054TIP3 H131736 11.302 8.214 8.257 0.3860 0.0340 -0.4470 25054TIP3 H231737 11.316 8.064 8.260 -1.5753 -0.1676 -0.0532 25055TIP3 OH231738 11.489 3.681 0.089 -0.2838 -0.0496 0.3521 25055TIP3 H131739 11.421 3.699 0.155 2.1372 2.0026 2.4796 25055TIP3 H231740 11.567 3.662 0.140 0.7235 -2.9491 -2.0221 25056TIP3 OH231741 4.610 11.629 4.061 -0.1207 0.2507 -0.2795 25056TIP3 H131742 4.610 11.657 4.153 -0.5429 1.2246 -0.5595 25056TIP3 H231743 4.697 11.590 4.048 -0.6190 -1.3937 0.9519 25057TIP3 OH231744 1.678 7.672 2.927 0.2254 -0.1579 -0.0592 25057TIP3 H131745 1.597 7.683 2.977 1.0604 -0.6099 1.4619 25057TIP3 H231746 1.726 7.754 2.941 0.1306 0.0244 -0.7779 25058TIP3 OH231747 4.122 5.004 2.186 -0.0340 -0.1176 0.8159 25058TIP3 H131748 4.166 5.078 2.142 0.9194 -1.6876 -1.0077 25058TIP3 H231749 4.191 4.964 2.239 0.0182 -0.8867 0.1874 25059TIP3 OH231750 5.105 9.429 2.533 0.8613 -0.2784 -0.3052 25059TIP3 H131751 5.114 9.401 2.442 0.1498 3.1713 -1.6070 25059TIP3 H231752 5.035 9.374 2.569 -0.2795 -0.3647 -2.5051 25060TIP3 OH231753 2.691 11.087 2.816 0.5760 -0.4038 0.4397 25060TIP3 H131754 2.715 10.997 2.838 -1.4442 -1.5728 -1.7187 25060TIP3 H231755 2.733 11.103 2.732 -2.0858 -0.7857 -1.0543 25061TIP3 OH231756 6.469 10.635 4.050 -0.7686 -0.1220 0.4726 25061TIP3 H131757 6.433 10.722 4.066 -0.7430 -0.1101 0.4656 25061TIP3 H231758 6.523 10.645 3.972 -1.2563 -0.2815 0.1124 25062TIP3 OH231759 5.750 7.910 0.583 0.1911 0.3545 -0.2858 25062TIP3 H131760 5.680 7.976 0.586 0.3330 0.4901 0.1345 25062TIP3 H231761 5.722 7.843 0.645 0.8613 0.8459 0.5744 25063TIP3 OH231762 7.035 7.392 9.616 -0.3928 0.3653 0.4672 25063TIP3 H131763 7.023 7.484 9.593 0.4788 0.7064 1.3341 25063TIP3 H231764 6.975 7.378 9.690 1.2032 0.9154 1.9376 25064TIP3 OH231765 3.768 9.387 12.358 -0.8528 -0.5712 0.5325 25064TIP3 H131766 3.848 9.340 12.333 -0.9780 -0.3299 -0.3250 25064TIP3 H231767 3.714 9.320 12.400 -0.5246 -0.9163 0.4184 25065TIP3 OH231768 9.540 3.764 10.746 0.3240 0.0568 -0.0539 25065TIP3 H131769 9.469 3.813 10.789 -1.1907 -2.6345 0.7106 25065TIP3 H231770 9.614 3.774 10.805 -0.7363 -0.7009 1.4854 25066TIP3 OH231771 1.645 9.745 3.858 0.0569 -0.1596 -0.2490 25066TIP3 H131772 1.639 9.652 3.881 -0.1976 0.2758 1.6087 25066TIP3 H231773 1.645 9.746 3.763 0.8448 -2.1097 -0.3152 25067TIP3 OH231774 1.866 1.133 11.226 -0.4117 0.5911 -0.0312 25067TIP3 H131775 1.783 1.164 11.262 -1.3834 -1.2591 -0.5597 25067TIP3 H231776 1.933 1.175 11.280 -1.7061 1.3593 1.0311 25068TIP3 OH231777 11.486 5.250 2.631 -0.1187 0.4704 0.8069 25068TIP3 H131778 11.536 5.180 2.673 0.6494 0.8483 0.5491 25068TIP3 H231779 11.535 5.330 2.651 -0.1830 0.7583 -0.1126 25069TIP3 OH231780 4.333 1.752 9.642 -0.0384 0.1983 0.7557 25069TIP3 H131781 4.317 1.846 9.656 -2.2924 0.0275 -0.2931 25069TIP3 H231782 4.378 1.749 9.557 1.3783 0.3833 1.4711 25070TIP3 OH231783 10.330 10.573 10.547 -0.7065 0.5297 -0.2166 25070TIP3 H131784 10.298 10.610 10.465 0.3686 0.9253 -0.4657 25070TIP3 H231785 10.423 10.596 10.550 -0.3784 -0.7574 0.3998 25071TIP3 OH231786 1.607 9.465 10.301 -0.1193 0.4528 0.2538 25071TIP3 H131787 1.661 9.428 10.371 0.5246 1.9153 0.5738 25071TIP3 H231788 1.518 9.463 10.336 -0.1442 -0.9343 0.1757 25072TIP3 OH231789 10.418 8.507 1.729 0.1311 -0.6129 -0.2003 25072TIP3 H131790 10.385 8.436 1.674 1.3288 -0.9480 -0.5143 25072TIP3 H231791 10.427 8.581 1.669 0.4951 -0.6875 -0.2348 25073TIP3 OH231792 0.673 10.794 10.676 0.1376 -0.6313 -0.0037 25073TIP3 H131793 0.691 10.887 10.664 1.1964 -0.7852 0.2400 25073TIP3 H231794 0.581 10.790 10.702 -0.1811 0.2602 -0.9516 25074TIP3 OH231795 9.706 6.840 3.151 0.1585 -0.3242 0.1063 25074TIP3 H131796 9.611 6.839 3.136 0.1323 0.7421 0.1380 25074TIP3 H231797 9.720 6.773 3.218 -0.1163 -3.0286 -2.3254 25075TIP3 OH231798 3.296 4.754 12.878 -0.5269 0.0582 0.4817 25075TIP3 H131799 3.250 4.671 12.872 -2.2100 0.7480 2.5841 25075TIP3 H231800 3.229 4.817 12.904 0.8347 1.9744 -0.3643 25076TIP3 OH231801 4.765 7.857 1.965 -0.2596 0.4390 -0.0109 25076TIP3 H131802 4.769 7.949 1.940 0.4767 0.4554 0.1222 25076TIP3 H231803 4.766 7.858 2.061 -0.8275 0.3093 -0.0018 25077TIP3 OH231804 11.785 7.356 11.683 0.1989 -0.0195 0.1610 25077TIP3 H131805 11.869 7.330 11.721 0.0070 -0.3444 0.3726 25077TIP3 H231806 11.723 7.352 11.756 -0.1408 -0.4713 -0.1475 25078TIP3 OH231807 7.159 4.311 8.298 0.3183 0.6147 0.7805 25078TIP3 H131808 7.140 4.405 8.301 -0.7651 0.3990 1.0134 25078TIP3 H231809 7.254 4.307 8.283 0.3285 1.7410 0.3895 25079TIP3 OH231810 2.011 4.906 12.870 -0.5137 -0.3549 -0.2114 25079TIP3 H131811 1.964 4.989 12.869 -1.6405 -0.9779 -1.4420 25079TIP3 H231812 2.099 4.928 12.837 -0.3439 0.5603 0.7779 25080TIP3 OH231813 3.162 5.741 0.789 0.9937 -0.3710 0.3724 25080TIP3 H131814 3.218 5.735 0.711 -0.6056 0.1981 -0.8590 25080TIP3 H231815 3.083 5.784 0.759 -0.3606 -1.6200 1.9494 25081TIP3 OH231816 4.000 9.012 9.375 0.1415 0.0414 0.1703 25081TIP3 H131817 3.974 9.026 9.284 -0.8424 -0.1203 0.4168 25081TIP3 H231818 3.936 9.060 9.426 0.1730 -0.5722 0.8095 25082TIP3 OH231819 7.781 9.392 0.227 0.5496 -0.1247 0.1835 25082TIP3 H131820 7.865 9.361 0.193 0.2883 -0.9168 0.2555 25082TIP3 H231821 7.757 9.329 0.294 -0.0647 0.1480 0.2232 25083TIP3 OH231822 8.618 4.549 12.093 -0.2379 0.3110 0.3310 25083TIP3 H131823 8.551 4.604 12.134 -0.1168 -0.3564 1.4413 25083TIP3 H231824 8.675 4.612 12.047 -2.2742 0.8122 -1.6780 25084TIP3 OH231825 10.432 10.867 1.093 0.4903 -0.1268 0.3549 25084TIP3 H131826 10.451 10.774 1.092 -0.9848 -0.4352 -1.0805 25084TIP3 H231827 10.495 10.905 1.031 -0.2466 -0.4563 -0.6057 25085TIP3 OH231828 2.366 6.782 12.680 0.6148 0.4924 -0.3333 25085TIP3 H131829 2.387 6.725 12.754 1.9102 1.1220 -0.1716 25085TIP3 H231830 2.440 6.770 12.619 2.0647 3.4742 0.6357 25086TIP3 OH231831 1.706 7.894 12.767 0.5655 -0.6939 -0.0645 25086TIP3 H131832 1.653 7.952 12.822 1.5970 -0.8243 1.1198 25086TIP3 H231833 1.651 7.817 12.752 0.0461 -0.3983 0.2887 25087TIP3 OH231834 11.833 0.659 12.827 -0.4326 0.0150 -0.1220 25087TIP3 H131835 11.803 0.575 12.793 -0.9529 0.7864 -1.6670 25087TIP3 H231836 11.761 0.689 12.883 -0.2788 -0.5169 0.3697 25088TIP3 OH231837 6.099 8.677 10.150 0.0232 0.1446 -0.0907 25088TIP3 H131838 6.071 8.753 10.201 0.0666 0.0741 0.0379 25088TIP3 H231839 6.019 8.645 10.107 -0.7223 -1.7700 2.4674 25089TIP3 OH231840 9.790 11.542 11.284 -0.0537 0.3236 0.1134 25089TIP3 H131841 9.776 11.499 11.368 2.1501 -1.1081 -0.1529 25089TIP3 H231842 9.703 11.548 11.245 -0.8114 -1.3386 1.4172 25090TIP3 OH231843 0.392 0.045 8.718 -0.2024 0.0412 0.0595 25090TIP3 H131844 0.340 0.022 8.795 -1.3192 -1.4091 -1.0534 25090TIP3 H231845 0.406 -0.039 8.673 0.8751 0.7788 -1.0516 25091TIP3 OH231846 8.729 4.754 11.953 0.0122 0.1954 0.0409 25091TIP3 H131847 8.785 4.746 11.877 -0.3606 -0.2965 -0.1870 25091TIP3 H231848 8.645 4.786 11.918 -0.1998 -0.1513 0.2245 25092TIP3 OH231849 9.249 2.137 2.723 -0.0379 0.8016 -0.2862 25092TIP3 H131850 9.165 2.120 2.680 -1.3258 0.9788 1.9576 25092TIP3 H231851 9.249 2.232 2.738 0.1230 0.6912 0.4903 25093TIP3 OH231852 7.861 2.172 11.260 -0.3351 0.1148 0.5145 25093TIP3 H131853 7.862 2.240 11.193 0.1100 -1.1975 -0.8859 25093TIP3 H231854 7.947 2.176 11.300 -0.0892 -0.0082 0.0081 25094TIP3 OH231855 2.775 3.511 3.124 0.3210 0.0693 0.3433 25094TIP3 H131856 2.803 3.568 3.196 0.1729 -0.3411 0.7311 25094TIP3 H231857 2.837 3.438 3.126 0.1460 -0.0832 0.2375 25095TIP3 OH231858 3.493 8.350 11.511 0.2419 0.0287 0.4365 25095TIP3 H131859 3.445 8.390 11.439 -0.9055 2.8822 2.6087 25095TIP3 H231860 3.581 8.387 11.505 0.4448 -0.5195 -0.0502 25096TIP3 OH231861 9.909 6.324 8.835 -0.0327 0.0559 -0.0079 25096TIP3 H131862 9.938 6.327 8.744 -1.3649 1.5848 -0.4332 25096TIP3 H231863 9.986 6.297 8.884 0.6137 -1.1472 -1.6160 25097TIP3 OH231864 1.819 2.719 0.517 -0.3960 0.4450 0.2193 25097TIP3 H131865 1.813 2.782 0.588 1.2532 0.6737 0.1918 25097TIP3 H231866 1.831 2.772 0.438 0.6632 0.1384 0.1559 25098TIP3 OH231867 7.096 0.524 1.527 0.2584 0.4922 -0.7207 25098TIP3 H131868 7.113 0.588 1.595 0.2257 1.2002 -1.3618 25098TIP3 H231869 7.122 0.568 1.446 -0.0785 -0.1814 -1.2050 25099TIP3 OH231870 11.657 8.061 3.191 -0.2687 -0.2555 0.4047 25099TIP3 H131871 11.707 8.062 3.110 -0.4366 -2.8856 0.1793 25099TIP3 H231872 11.720 8.037 3.258 -0.7345 -1.3808 0.4731 25100TIP3 OH231873 3.856 7.312 3.918 -0.0175 0.0504 0.0627 25100TIP3 H131874 3.833 7.284 3.829 2.4566 -1.0849 -0.3062 25100TIP3 H231875 3.852 7.407 3.916 0.7685 0.0772 -1.5375 25101TIP3 OH231876 11.214 10.853 3.825 0.1521 -0.4478 -0.2563 25101TIP3 H131877 11.172 10.828 3.743 2.1193 -0.2944 -1.3763 25101TIP3 H231878 11.277 10.921 3.800 1.0985 -0.7022 1.2925 25102TIP3 OH231879 10.189 2.787 12.671 0.0402 -0.1044 0.7227 25102TIP3 H131880 10.204 2.878 12.645 0.3255 -0.0649 1.0133 25102TIP3 H231881 10.179 2.740 12.589 0.3552 0.1164 0.5532 25103TIP3 OH231882 9.994 1.749 10.323 0.4573 -0.3170 0.1791 25103TIP3 H131883 9.927 1.783 10.382 -0.7197 -0.8737 -0.7904 25103TIP3 H231884 9.976 1.656 10.317 0.8971 -0.3595 -0.6272 25104TIP3 OH231885 6.578 11.354 3.835 0.4868 -0.3822 0.0912 25104TIP3 H131886 6.631 11.423 3.874 0.5933 0.9301 -2.2023 25104TIP3 H231887 6.631 11.274 3.846 1.1156 0.1858 1.3338 25105TIP3 OH231888 8.187 0.646 9.918 -0.0122 0.0895 0.6816 25105TIP3 H131889 8.102 0.652 9.962 -0.6288 0.8004 -0.5774 25105TIP3 H231890 8.217 0.557 9.938 -0.0706 0.4845 2.8333 25106TIP3 OH231891 7.764 1.254 9.736 0.2678 -0.0876 0.6420 25106TIP3 H131892 7.839 1.296 9.695 -0.0835 -0.4083 -0.3641 25106TIP3 H231893 7.730 1.320 9.797 1.9440 -0.3081 1.8766 25107TIP3 OH231894 9.615 5.515 4.943 -0.6621 0.1449 -0.2126 25107TIP3 H131895 9.690 5.518 4.884 0.0555 -0.9990 0.5990 25107TIP3 H231896 9.648 5.547 5.026 -1.0846 -0.2999 0.1339 25108TIP3 OH231897 2.697 8.445 12.666 -0.3280 -0.0587 0.0304 25108TIP3 H131898 2.738 8.509 12.609 0.2484 -0.1784 0.2977 25108TIP3 H231899 2.720 8.474 12.755 0.4239 -0.9317 0.1431 25109TIP3 OH231900 3.311 5.999 3.122 -0.4002 0.0172 -0.5422 25109TIP3 H131901 3.317 5.984 3.217 -0.7780 1.5083 -0.2565 25109TIP3 H231902 3.399 6.027 3.097 -0.7976 1.6077 -0.2337 25110TIP3 OH231903 11.847 0.014 12.197 -0.1970 0.1196 0.0095 25110TIP3 H131904 11.894 0.079 12.249 1.0771 -0.2722 -0.6202 25110TIP3 H231905 11.898 -0.066 12.207 -0.4214 -0.1863 -1.1240 25111TIP3 OH231906 11.216 10.554 1.144 0.0405 0.0516 0.2694 25111TIP3 H131907 11.276 10.580 1.073 0.8112 0.4441 1.0500 25111TIP3 H231908 11.198 10.636 1.191 -0.2785 -0.2474 0.6703 25112TIP3 OH231909 11.501 0.185 10.243 -0.0776 -0.2464 0.4675 25112TIP3 H131910 11.551 0.123 10.296 0.4825 -0.1500 0.0604 25112TIP3 H231911 11.472 0.133 10.168 0.1826 -0.0794 0.2501 25113TIP3 OH231912 7.389 5.675 11.062 0.5606 0.3608 0.1289 25113TIP3 H131913 7.420 5.657 11.151 -1.2218 0.8781 0.8903 25113TIP3 H231914 7.371 5.589 11.025 -1.5612 0.1810 1.3916 25114TIP3 OH231915 6.884 2.182 1.802 -0.0586 -0.3034 -0.4123 25114TIP3 H131916 6.812 2.245 1.815 0.6364 0.1570 1.6008 25114TIP3 H231917 6.962 2.237 1.791 0.0760 -0.8052 -2.2839 25115TIP3 OH231918 0.342 5.921 2.274 0.2488 -0.7058 0.4013 25115TIP3 H131919 0.395 6.000 2.282 0.0526 -0.3170 -1.6826 25115TIP3 H231920 0.383 5.859 2.335 1.9878 0.1736 0.1935 25116TIP3 OH231921 3.984 4.428 1.341 -0.4013 0.4880 -0.1528 25116TIP3 H131922 4.002 4.335 1.336 0.9966 0.7185 0.1730 25116TIP3 H231923 4.024 4.465 1.262 1.2359 1.1085 0.9224 25117TIP3 OH231924 10.768 10.496 3.264 -0.5519 -0.6987 0.1458 25117TIP3 H131925 10.756 10.485 3.358 1.3518 -0.3353 0.4554 25117TIP3 H231926 10.821 10.422 3.237 1.5361 0.7820 -0.0420 25118TIP3 OH231927 0.231 5.935 9.560 -0.2081 -0.5893 -0.0550 25118TIP3 H131928 0.222 6.012 9.617 1.5341 -0.2683 -0.1506 25118TIP3 H231929 0.205 5.966 9.473 -1.1040 -0.5868 0.1991 25119TIP3 OH231930 4.969 2.818 8.798 -0.4379 0.1191 0.4824 25119TIP3 H131931 5.026 2.743 8.786 -2.3771 -1.4938 0.8465 25119TIP3 H231932 4.996 2.856 8.881 -0.7814 -1.4560 1.3447 25120TIP3 OH231933 11.531 0.388 9.784 -0.2104 0.0730 -0.3501 25120TIP3 H131934 11.623 0.381 9.758 -0.7768 0.6506 -2.7533 25120TIP3 H231935 11.488 0.313 9.744 -0.7369 -0.5413 1.2613 25121TIP3 OH231936 11.628 6.496 10.282 0.0783 0.4115 -0.0179 25121TIP3 H131937 11.684 6.531 10.351 -0.2809 1.4659 -0.2445 25121TIP3 H231938 11.539 6.521 10.308 -0.0111 1.3652 -1.1447 25122TIP3 OH231939 7.598 2.214 12.219 0.0130 -0.1611 -0.5402 25122TIP3 H131940 7.557 2.164 12.148 0.7128 -0.3870 -0.7934 25122TIP3 H231941 7.688 2.227 12.190 -0.1573 1.2555 -0.4734 25123TIP3 OH231942 3.535 3.394 2.290 0.2270 -0.4259 0.3295 25123TIP3 H131943 3.620 3.350 2.302 0.1318 -0.2687 1.7437 25123TIP3 H231944 3.539 3.430 2.201 2.3896 1.1304 0.9633 25124TIP3 OH231945 0.921 1.370 8.459 0.1921 0.7467 -0.6111 25124TIP3 H131946 0.874 1.429 8.400 -0.2726 1.4520 0.4218 25124TIP3 H231947 1.013 1.394 8.449 0.0088 1.6818 -0.1966 25125TIP3 OH231948 7.366 6.841 3.191 -0.6708 0.3725 0.2500 25125TIP3 H131949 7.430 6.869 3.126 -0.4944 0.1843 0.3387 25125TIP3 H231950 7.292 6.808 3.140 1.0293 -3.5975 -0.0236 25126TIP3 OH231951 8.285 9.738 0.631 -0.2530 -0.8002 0.0338 25126TIP3 H131952 8.216 9.731 0.566 -2.8537 -2.2564 2.7179 25126TIP3 H231953 8.281 9.655 0.679 1.0153 0.4618 2.5034 25127TIP3 OH231954 8.271 11.246 4.336 0.7127 0.2499 0.6711 25127TIP3 H131955 8.255 11.187 4.410 1.9565 0.5829 1.2524 25127TIP3 H231956 8.307 11.325 4.377 1.8610 0.2686 -0.3157 25128TIP3 OH231957 1.542 11.077 12.125 -0.4471 -0.2619 0.8437 25128TIP3 H131958 1.507 11.118 12.204 0.9970 1.3676 0.7149 25128TIP3 H231959 1.551 11.149 12.063 -0.7882 -1.3760 -0.5452 25129TIP3 OH231960 3.006 3.126 0.794 -0.2496 -0.4576 0.0594 25129TIP3 H131961 3.073 3.152 0.858 1.7937 -0.2097 -2.0389 25129TIP3 H231962 2.946 3.071 0.843 1.1294 -0.1471 2.2299 25130TIP3 OH231963 5.460 9.472 11.530 -0.3106 0.5068 0.1196 25130TIP3 H131964 5.529 9.537 11.543 -0.2274 0.6736 -1.0991 25130TIP3 H231965 5.379 9.522 11.536 -0.2490 0.7167 -0.7313 25131TIP3 OH231966 0.050 7.270 12.497 0.5677 0.4338 0.4941 25131TIP3 H131967 -0.018 7.295 12.561 -0.3039 -3.8798 1.6321 25131TIP3 H231968 0.131 7.270 12.547 0.3634 -0.0825 0.8436 25132TIP3 OH231969 8.730 1.723 3.422 0.3663 -0.1342 -0.3660 25132TIP3 H131970 8.777 1.647 3.454 0.1714 0.3173 1.0491 25132TIP3 H231971 8.796 1.774 3.375 0.8511 -0.4206 -0.0021 25133TIP3 OH231972 7.615 5.463 1.905 -0.1343 0.1401 0.3549 25133TIP3 H131973 7.539 5.522 1.908 -0.0319 0.2932 -0.0849 25133TIP3 H231974 7.577 5.375 1.905 -0.3838 0.2156 -1.4927 25134TIP3 OH231975 6.384 9.474 9.174 0.2903 0.3444 0.2023 25134TIP3 H131976 6.385 9.378 9.170 0.4945 0.3796 -1.4045 25134TIP3 H231977 6.370 9.502 9.083 0.1939 1.8393 0.6465 25135TIP3 OH231978 6.422 8.143 12.566 0.4498 0.2071 0.6786 25135TIP3 H131979 6.411 8.205 12.638 -0.1821 -2.6860 3.2770 25135TIP3 H231980 6.509 8.106 12.578 -0.4507 -1.8249 1.3216 25136TIP3 OH231981 10.740 3.692 3.384 -0.1619 -0.2337 0.2517 25136TIP3 H131982 10.676 3.693 3.314 -0.1967 2.4779 0.2453 25136TIP3 H231983 10.753 3.784 3.407 3.1803 -0.7160 0.7561 25137TIP3 OH231984 11.522 9.770 1.600 0.2545 -0.2102 -0.4631 25137TIP3 H131985 11.519 9.694 1.657 -1.4133 1.1478 1.3876 25137TIP3 H231986 11.610 9.768 1.562 0.7859 -2.1686 0.7222 25138TIP3 OH231987 3.254 0.586 1.904 0.3051 -0.4863 -0.0448 25138TIP3 H131988 3.241 0.678 1.882 -4.1397 -0.3981 1.8978 25138TIP3 H231989 3.296 0.587 1.990 2.4363 -0.4897 -0.9995 25139TIP3 OH231990 10.300 4.611 12.387 -0.3519 0.8120 -0.1438 25139TIP3 H131991 10.375 4.608 12.446 0.3407 -0.6100 -1.0620 25139TIP3 H231992 10.337 4.595 12.300 -1.4278 2.3111 -0.9300 25140TIP3 OH231993 10.958 8.623 9.420 0.3552 -0.2191 0.1039 25140TIP3 H131994 10.913 8.568 9.483 3.0193 -1.3331 1.2002 25140TIP3 H231995 10.926 8.593 9.335 -0.4904 -1.3786 0.7990 25141TIP3 OH231996 6.834 11.916 11.801 0.1419 0.1714 -0.5436 25141TIP3 H131997 6.928 11.915 11.786 0.0600 0.2444 -1.0867 25141TIP3 H231998 6.809 11.823 11.801 0.7258 -0.1456 3.1439 25142TIP3 OH231999 10.053 6.656 8.180 -0.3772 -0.3595 -0.1267 25142TIP3 H132000 10.053 6.750 8.167 -0.1515 -0.2788 0.4284 25142TIP3 H232001 10.105 6.642 8.259 -1.8875 -0.7978 0.8503 25143TIP3 OH232002 7.880 8.083 8.195 0.0248 0.2937 0.0179 25143TIP3 H132003 7.935 8.016 8.234 -2.2385 -0.6546 1.7604 25143TIP3 H232004 7.808 8.035 8.154 -1.4124 1.5979 0.9052 25144TIP3 OH232005 3.916 5.924 1.949 -0.3056 0.1592 0.0748 25144TIP3 H132006 3.878 6.002 1.909 0.4040 0.6300 0.3055 25144TIP3 H232007 3.992 5.956 1.997 0.8188 -0.8637 -0.9664 25145TIP3 OH232008 1.759 5.695 3.921 -0.4803 0.3948 -0.1830 25145TIP3 H132009 1.697 5.665 3.987 -0.3932 -0.4647 -0.4719 25145TIP3 H232010 1.754 5.629 3.851 0.8653 0.2006 -0.1366 25146TIP3 OH232011 5.474 9.131 11.143 -0.2772 0.1489 -0.1557 25146TIP3 H132012 5.490 9.226 11.141 -0.4986 0.2331 1.3010 25146TIP3 H232013 5.560 9.092 11.128 0.1588 0.6011 1.0272 25147TIP3 OH232014 9.300 0.454 3.615 0.7406 0.1240 -0.2922 25147TIP3 H132015 9.229 0.488 3.669 0.0935 -0.4828 -0.7444 25147TIP3 H232016 9.292 0.500 3.532 3.0388 2.6477 0.7468 25148TIP3 OH232017 10.550 2.454 3.015 0.1680 0.1885 -0.5344 25148TIP3 H132018 10.476 2.511 2.994 0.0255 0.5637 0.8720 25148TIP3 H232019 10.545 2.383 2.951 -0.5214 0.9771 -1.3864 25149TIP3 OH232020 4.063 10.140 4.009 0.4711 -0.3452 -0.0040 25149TIP3 H132021 4.128 10.118 4.075 -0.8548 -0.4096 1.3257 25149TIP3 H232022 4.108 10.202 3.951 2.1887 -1.5693 -0.0473 25150TIP3 OH232023 11.322 6.221 9.407 -0.2292 -0.7537 -0.1412 25150TIP3 H132024 11.236 6.221 9.364 0.0891 -0.8971 -0.7832 25150TIP3 H232025 11.301 6.213 9.500 -0.9236 -0.5256 -0.2667 25151TIP3 OH232026 4.263 3.207 2.863 0.0324 -0.3253 0.1622 25151TIP3 H132027 4.339 3.266 2.865 -0.6970 0.6740 -0.5791 25151TIP3 H232028 4.268 3.158 2.945 1.4567 -0.2551 0.1430 25152TIP3 OH232029 2.330 5.945 8.869 -0.4646 0.0308 -0.4680 25152TIP3 H132030 2.277 5.940 8.789 -1.1043 0.2099 -0.0638 25152TIP3 H232031 2.354 6.037 8.876 1.0492 -0.2620 -1.3661 25153TIP3 OH232032 8.382 9.250 4.575 -0.2363 0.6565 -0.4471 25153TIP3 H132033 8.302 9.229 4.623 -1.1030 -0.2848 -2.1877 25153TIP3 H232034 8.354 9.259 4.484 1.6425 0.2673 -1.1215 25154TIP3 OH232035 2.713 1.401 0.193 -0.4771 -0.7387 0.0083 25154TIP3 H132036 2.753 1.403 0.107 1.1092 -1.1901 0.7037 25154TIP3 H232037 2.623 1.431 0.178 0.0746 0.2549 -1.6127 25155TIP3 OH232038 9.759 9.014 11.066 0.3286 -0.6966 0.8659 25155TIP3 H132039 9.695 9.020 11.137 1.4036 1.6039 1.7553 25155TIP3 H232040 9.844 9.021 11.109 0.9981 2.7980 -0.6492 25156TIP3 OH232041 4.586 2.032 11.326 -0.0852 -0.6738 0.7465 25156TIP3 H132042 4.523 1.960 11.333 -1.2208 0.2917 0.8126 25156TIP3 H232043 4.627 2.020 11.240 -0.6896 -1.0697 0.5080 25157TIP3 OH232044 5.381 11.790 0.306 0.4660 -0.1228 -0.0923 25157TIP3 H132045 5.407 11.765 0.218 -0.2916 0.5728 -0.5342 25157TIP3 H232046 5.449 11.755 0.363 -0.2114 -2.6085 -0.6988 25158TIP3 OH232047 9.089 2.499 9.060 -0.0413 0.2984 -0.2858 25158TIP3 H132048 9.161 2.460 9.109 0.5815 2.1987 0.4252 25158TIP3 H232049 9.011 2.480 9.112 0.2950 0.2821 0.2147 25159TIP3 OH232050 5.826 5.011 2.230 0.4579 0.3173 -0.0277 25159TIP3 H132051 5.812 4.934 2.285 0.0346 0.0790 -0.4633 25159TIP3 H232052 5.918 5.004 2.203 0.3960 -0.0879 -0.1421 25160TIP3 OH232053 5.835 1.628 1.570 0.0406 0.4046 -0.2481 25160TIP3 H132054 5.819 1.570 1.644 -0.3485 1.8361 0.8372 25160TIP3 H232055 5.771 1.600 1.504 0.4540 -0.9429 -0.1152 25161TIP3 OH232056 6.725 2.388 1.822 0.3518 -0.1924 0.3575 25161TIP3 H132057 6.701 2.370 1.913 -0.6984 -1.3330 -0.1190 25161TIP3 H232058 6.651 2.357 1.771 0.1061 2.0896 -0.8191 25162TIP3 OH232059 8.951 2.940 2.503 0.0293 0.7780 -0.2690 25162TIP3 H132060 8.946 2.907 2.593 -1.5393 0.5451 -0.4068 25162TIP3 H232061 8.860 2.950 2.476 0.4740 1.7736 -1.5118 25163TIP3 OH232062 7.398 2.443 3.753 0.2177 0.2353 -0.0583 25163TIP3 H132063 7.333 2.388 3.796 -1.0350 0.0457 -2.0392 25163TIP3 H232064 7.457 2.381 3.710 0.0132 0.4220 -0.6127 25164TIP3 OH232065 3.030 8.341 0.566 0.2485 -0.6085 0.5367 25164TIP3 H132066 3.070 8.346 0.652 1.6108 1.9123 -0.1503 25164TIP3 H232067 3.085 8.396 0.510 -3.1094 1.5898 -0.9162 25165TIP3 OH232068 10.422 8.934 12.240 0.5240 0.1983 0.0401 25165TIP3 H132069 10.471 8.954 12.319 -0.9070 -0.2728 1.0959 25165TIP3 H232070 10.360 8.867 12.266 -0.7521 0.8251 -1.1913 25166TIP3 OH232071 3.023 1.877 11.196 0.6130 0.4057 -0.1512 25166TIP3 H132072 3.048 1.801 11.144 -0.6777 -0.5664 0.5803 25166TIP3 H232073 2.930 1.890 11.177 0.5042 1.0000 0.7220 25167TIP3 OH232074 7.998 4.487 1.900 -0.1134 -0.5658 -0.2261 25167TIP3 H132075 7.937 4.436 1.848 -0.8368 1.6556 -1.7057 25167TIP3 H232076 8.065 4.515 1.838 -0.0202 0.6759 0.4010 25168TIP3 OH232077 8.482 1.405 10.004 -0.4033 0.1818 0.2601 25168TIP3 H132078 8.448 1.438 10.087 -1.4915 2.5105 -1.0320 25168TIP3 H232079 8.405 1.376 9.956 0.0296 0.4609 -0.6176 25169TIP3 OH232080 0.031 7.282 2.776 0.1228 0.1641 -0.1273 25169TIP3 H132081 0.116 7.247 2.749 -0.1775 -0.7447 0.0910 25169TIP3 H232082 -0.016 7.297 2.694 -0.3179 -1.4135 -0.1962 25170TIP3 OH232083 2.115 0.461 3.501 -0.1356 0.3957 0.6917 25170TIP3 H132084 2.118 0.508 3.584 -0.8487 0.3964 0.7262 25170TIP3 H232085 2.159 0.520 3.439 2.6598 -0.6754 1.5307 25171TIP3 OH232086 2.762 2.227 2.604 0.0625 0.4452 0.0763 25171TIP3 H132087 2.690 2.175 2.639 1.7057 -1.0549 1.4227 25171TIP3 H232088 2.794 2.177 2.529 0.7580 0.1843 0.5297 25172TIP3 OH232089 2.259 0.413 0.635 0.2144 -0.2730 0.3795 25172TIP3 H132090 2.263 0.353 0.561 -1.3261 -2.1403 1.7047 25172TIP3 H232091 2.345 0.407 0.676 0.7661 0.0675 -0.7109 25173TIP3 OH232092 8.507 3.224 2.100 0.1640 0.6198 0.5996 25173TIP3 H132093 8.468 3.310 2.085 0.5277 1.0497 1.9091 25173TIP3 H232094 8.596 3.231 2.065 -0.3713 0.1654 -0.9232 25174TIP3 OH232095 7.586 3.912 8.353 -1.0727 -0.1151 0.2292 25174TIP3 H132096 7.660 3.968 8.329 0.0178 -1.5763 0.0845 25174TIP3 H232097 7.523 3.924 8.282 -0.7389 0.6817 0.0525 25175TIP3 OH232098 0.604 8.180 12.362 -0.4365 -0.5814 -0.2328 25175TIP3 H132099 0.638 8.113 12.302 -1.2728 -0.7214 -0.5614 25175TIP3 H232100 0.539 8.134 12.415 0.0749 -0.3810 0.5834 25176TIP3 OH232101 8.782 1.027 0.851 -0.1818 -0.2106 -0.2518 25176TIP3 H132102 8.783 1.121 0.830 -0.2531 -0.0565 0.4365 25176TIP3 H232103 8.695 1.012 0.888 -0.8552 -0.9235 -2.0195 25177TIP3 OH232104 1.192 6.011 2.134 -0.4710 -0.4646 -0.4780 25177TIP3 H132105 1.122 6.076 2.123 -1.2587 -0.2891 3.7090 25177TIP3 H232106 1.149 5.927 2.122 -1.1520 -0.3176 0.7707 25178TIP3 OH232107 3.729 11.450 11.878 0.5795 -0.2129 0.5550 25178TIP3 H132108 3.756 11.440 11.786 0.0098 -0.3777 0.4039 25178TIP3 H232109 3.634 11.445 11.876 0.3706 2.2378 0.8393 25179TIP3 OH232110 8.057 9.332 4.494 -0.6036 -0.7528 0.7320 25179TIP3 H132111 8.105 9.278 4.557 -0.0271 -2.2821 -0.9132 25179TIP3 H232112 8.126 9.378 4.446 -1.1037 2.1665 2.5921 25180TIP3 OH232113 5.287 6.460 8.270 -0.0453 0.3164 -0.6589 25180TIP3 H132114 5.363 6.401 8.263 0.7968 1.0892 1.1399 25180TIP3 H232115 5.321 6.545 8.242 -0.4285 0.5289 -0.4807 25181TIP3 OH232116 10.953 8.366 12.785 0.0547 -0.0954 0.8376 25181TIP3 H132117 10.987 8.278 12.775 1.0282 0.4585 -1.4534 25181TIP3 H232118 11.027 8.417 12.818 -0.6275 -0.1928 2.5745 25182TIP3 OH232119 8.407 4.982 12.387 0.3148 0.0495 0.1375 25182TIP3 H132120 8.389 5.076 12.386 1.3868 0.2716 -0.3504 25182TIP3 H232121 8.322 4.940 12.375 -0.1604 0.9604 0.2734 25183TIP3 OH232122 11.019 3.173 11.616 -0.2553 0.3313 0.1184 25183TIP3 H132123 10.963 3.196 11.690 -0.8540 1.7002 -0.7075 25183TIP3 H232124 11.102 3.219 11.633 -1.4431 3.3754 -1.5167 25184TIP3 OH232125 6.055 9.166 2.724 -0.0947 -0.1434 -0.1683 25184TIP3 H132126 6.025 9.157 2.815 0.3694 1.2566 0.1411 25184TIP3 H232127 5.999 9.105 2.675 -0.9312 -0.2950 0.9248 25185TIP3 OH232128 9.804 10.688 10.524 -0.0741 0.1966 0.2779 25185TIP3 H132129 9.805 10.617 10.589 1.8073 -1.2489 -1.1835 25185TIP3 H232130 9.712 10.699 10.502 -0.6022 -0.3628 2.0383 25186TIP3 OH232131 0.974 1.174 0.449 -0.3255 -0.2641 -0.0230 25186TIP3 H132132 0.907 1.240 0.468 -2.1665 -0.8135 -3.6537 25186TIP3 H232133 0.929 1.090 0.463 0.6015 -0.6858 0.4494 25187TIP3 OH232134 0.285 11.560 1.889 0.2243 0.4458 -0.3211 25187TIP3 H132135 0.356 11.497 1.877 -0.6379 -0.5169 -0.5310 25187TIP3 H232136 0.329 11.642 1.912 1.3588 -0.2745 0.1577 25188TIP3 OH232137 3.157 0.524 11.154 0.4555 -0.5237 0.1876 25188TIP3 H132138 3.242 0.508 11.196 -0.1517 0.0534 1.6681 25188TIP3 H232139 3.169 0.492 11.064 3.2214 2.2299 -0.6216 25189TIP3 OH232140 3.783 7.241 3.160 -0.2131 -0.1560 0.1702 25189TIP3 H132141 3.759 7.149 3.149 -1.5912 0.0859 0.8766 25189TIP3 H232142 3.754 7.284 3.079 -0.8575 -0.1124 0.4220 25190TIP3 OH232143 5.578 3.914 12.301 0.3672 -0.2853 -0.1592 25190TIP3 H132144 5.651 3.865 12.338 1.1281 0.7596 -0.2549 25190TIP3 H232145 5.541 3.855 12.235 -1.5837 -2.5622 2.7422 25191TIP3 OH232146 9.996 10.418 10.815 0.2702 0.0272 -0.0820 25191TIP3 H132147 9.933 10.489 10.803 0.1913 -0.0158 0.0744 25191TIP3 H232148 10.078 10.462 10.840 0.2443 0.0688 -0.0709 25192TIP3 OH232149 10.194 1.970 11.992 0.1483 -0.4351 -0.1832 25192TIP3 H132150 10.186 1.941 11.901 1.6562 -0.8008 -0.2286 25192TIP3 H232151 10.233 1.896 12.037 -1.5583 -0.6559 1.0248 25193TIP3 OH232152 9.187 7.182 3.455 -0.3030 0.2378 -0.5373 25193TIP3 H132153 9.134 7.191 3.375 -0.8849 0.6219 -0.1146 25193TIP3 H232154 9.123 7.177 3.526 0.2272 1.2297 0.0291 25194TIP3 OH232155 10.729 9.199 10.278 0.4015 0.0013 -0.1401 25194TIP3 H132156 10.728 9.292 10.298 -0.8109 0.1743 -0.8550 25194TIP3 H232157 10.657 9.187 10.216 -0.2851 -1.6128 0.8841 25195TIP3 OH232158 5.654 2.785 8.865 -0.2804 0.2765 -0.8446 25195TIP3 H132159 5.666 2.692 8.851 -1.5711 -0.0101 -0.2276 25195TIP3 H232160 5.638 2.793 8.959 1.5142 1.3406 -0.5763 25196TIP3 OH232161 7.715 7.431 11.031 -1.2584 -0.3628 0.5614 25196TIP3 H132162 7.710 7.502 11.094 -0.6134 1.0350 -0.8847 25196TIP3 H232163 7.784 7.373 11.064 1.5851 2.1477 -0.4873 25197TIP3 OH232164 0.499 3.549 2.521 0.3940 0.2307 -0.4508 25197TIP3 H132165 0.512 3.517 2.432 -0.5196 1.5219 -1.0766 25197TIP3 H232166 0.587 3.547 2.561 0.4144 -2.9576 -0.4164 25198TIP3 OH232167 8.401 5.973 2.549 -0.5142 0.5304 -0.0940 25198TIP3 H132168 8.426 5.937 2.464 1.0320 -1.2930 1.0255 25198TIP3 H232169 8.332 5.914 2.580 -0.0844 0.3188 0.4800 25199TIP3 OH232170 5.261 7.588 12.489 -0.6391 0.1454 -0.2824 25199TIP3 H132171 5.297 7.608 12.403 0.4109 -1.6129 -0.3025 25199TIP3 H232172 5.330 7.538 12.532 -0.6558 1.9432 2.0560 25200TIP3 OH232173 0.080 0.568 9.530 -0.0166 -0.3958 -0.8869 25200TIP3 H132174 0.118 0.643 9.576 -2.2468 -0.6138 1.5000 25200TIP3 H232175 0.083 0.497 9.594 -3.2783 -0.6995 -0.9419 25201TIP3 OH232176 0.630 7.801 11.330 0.1186 0.2443 -0.4417 25201TIP3 H132177 0.718 7.779 11.301 -0.2970 -2.4534 0.0664 25201TIP3 H232178 0.575 7.789 11.253 -0.1017 -0.5112 -0.1806 25202TIP3 OH232179 7.988 7.891 9.620 0.0405 0.4604 0.0141 25202TIP3 H132180 8.003 7.919 9.530 1.9992 0.4192 0.2943 25202TIP3 H232181 8.058 7.932 9.670 0.2462 -1.2199 1.1690 25203TIP3 OH232182 3.779 11.468 11.627 -0.5064 -1.1358 0.1383 25203TIP3 H132183 3.863 11.504 11.600 -0.0097 -1.7117 0.8397 25203TIP3 H232184 3.716 11.539 11.615 0.1125 -0.6493 -0.2501 25204TIP3 OH232185 0.837 8.319 4.391 -0.8502 0.4385 -0.2926 25204TIP3 H132186 0.909 8.257 4.380 -0.7391 0.8976 -2.6392 25204TIP3 H232187 0.759 8.264 4.390 -0.6334 0.0477 1.1714 25205TIP3 OH232188 1.548 0.392 3.096 0.3881 -0.8220 -0.2770 25205TIP3 H132189 1.512 0.432 3.016 0.5211 -0.0555 0.0432 25205TIP3 H232190 1.642 0.387 3.080 0.3404 -1.2773 -0.4308 25206TIP3 OH232191 5.853 8.098 4.215 0.1394 -0.5016 0.8007 25206TIP3 H132192 5.800 8.032 4.171 1.0202 -0.3293 -0.5957 25206TIP3 H232193 5.942 8.079 4.187 0.6701 -0.0302 2.1134 25207TIP3 OH232194 4.456 9.868 11.455 -0.1737 -0.3059 0.0214 25207TIP3 H132195 4.428 9.946 11.407 2.9550 1.2929 0.5316 25207TIP3 H232196 4.436 9.888 11.546 2.0567 0.7484 0.3608 25208TIP3 OH232197 5.971 4.094 12.990 -0.0984 0.0558 -0.0877 25208TIP3 H132198 5.876 4.103 12.996 0.0702 0.7365 3.0327 25208TIP3 H232199 5.988 4.003 13.015 0.1412 0.3181 0.7128 25209TIP3 OH232200 2.460 8.825 10.705 -0.2071 -0.5258 0.0421 25209TIP3 H132201 2.442 8.738 10.742 -0.9396 -0.3337 0.1646 25209TIP3 H232202 2.389 8.880 10.739 -0.8000 -0.2887 -1.4743 25210TIP3 OH232203 10.095 10.489 12.660 -0.0492 0.0340 0.6031 25210TIP3 H132204 10.177 10.444 12.678 1.5515 0.3330 -4.3707 25210TIP3 H232205 10.045 10.427 12.606 -2.6928 0.3325 2.5087 25211TIP3 OH232206 11.148 2.428 8.564 0.2443 0.8165 -0.0943 25211TIP3 H132207 11.203 2.471 8.499 0.6666 -0.4451 -0.6122 25211TIP3 H232208 11.142 2.337 8.534 0.7260 0.1000 1.7909 25212TIP3 OH232209 3.698 11.183 0.988 0.4583 0.2623 0.0662 25212TIP3 H132210 3.675 11.091 0.999 1.9749 -0.4549 -2.1772 25212TIP3 H232211 3.664 11.206 0.901 -0.9231 2.2175 1.0439 25213TIP3 OH232212 2.246 2.754 1.864 -0.1474 0.6988 -0.1816 25213TIP3 H132213 2.181 2.812 1.825 -0.2618 1.2040 0.7416 25213TIP3 H232214 2.256 2.785 1.954 0.6068 -0.0223 0.0004 25214TIP3 OH232215 11.225 5.235 9.406 -0.0563 -0.8642 -0.0200 25214TIP3 H132216 11.164 5.171 9.444 -1.0484 -0.5732 -1.0639 25214TIP3 H232217 11.197 5.244 9.315 0.1840 0.9070 0.0468 25215TIP3 OH232218 8.245 5.388 9.140 -0.0977 0.7012 -0.6014 25215TIP3 H132219 8.293 5.469 9.157 1.4784 -0.2120 -0.5178 25215TIP3 H232220 8.276 5.359 9.054 0.4212 -0.5174 -0.0275 25216TIP3 OH232221 1.978 11.613 9.675 0.2181 0.1189 -0.2529 25216TIP3 H132222 1.887 11.594 9.699 -0.7735 0.6631 -3.1127 25216TIP3 H232223 2.001 11.543 9.614 1.7381 0.0334 0.3701 25217TIP3 OH232224 4.899 2.625 8.467 -0.0660 -0.6620 0.5791 25217TIP3 H132225 4.984 2.626 8.510 0.5811 -1.9659 -0.5721 25217TIP3 H232226 4.883 2.716 8.442 -0.0075 -0.0435 2.6206 25218TIP3 OH232227 7.058 6.990 12.070 -0.6870 0.3199 0.4811 25218TIP3 H132228 7.135 6.969 12.123 -0.0609 0.0820 -0.4913 25218TIP3 H232229 7.092 7.002 11.982 -1.5580 1.7732 0.3115 25219TIP3 OH232230 11.542 10.699 4.884 -0.0612 0.0430 -0.0474 25219TIP3 H132231 11.535 10.651 4.802 -0.0369 2.0360 -1.2975 25219TIP3 H232232 11.476 10.661 4.941 -0.6058 -0.8757 -1.2658 25220TIP3 OH232233 7.957 10.192 5.280 0.1517 0.5957 -0.1929 25220TIP3 H132234 7.885 10.200 5.217 0.4204 2.2882 -0.3446 25220TIP3 H232235 8.023 10.254 5.250 0.8878 0.4240 0.9789 25221TIP3 OH232236 3.193 10.834 3.152 0.1652 -0.0098 0.4750 25221TIP3 H132237 3.284 10.811 3.132 0.8933 3.0119 -0.2224 25221TIP3 H232238 3.175 10.791 3.235 1.7125 -1.8749 -0.0996 25222TIP3 OH232239 0.093 5.870 10.922 0.3277 0.4819 0.1728 25222TIP3 H132240 0.126 5.960 10.917 2.6080 -0.1336 2.0488 25222TIP3 H232241 0.133 5.826 10.848 1.7312 0.3566 0.9714 25223TIP3 OH232242 1.997 1.814 12.520 0.0532 -0.1696 -0.6043 25223TIP3 H132243 2.025 1.903 12.542 -0.8050 -0.1260 0.4431 25223TIP3 H232244 2.078 1.765 12.506 0.6410 0.1891 1.2889 25224TIP3 OH232245 3.082 6.419 12.257 -0.4247 0.6524 0.4464 25224TIP3 H132246 3.098 6.461 12.341 -2.6038 1.6474 0.4218 25224TIP3 H232247 3.053 6.489 12.200 2.2008 0.2389 -1.5863 25225TIP3 OH232248 4.934 11.288 3.420 -0.1075 0.0123 -0.3389 25225TIP3 H132249 4.873 11.356 3.391 0.8818 1.0171 -0.1408 25225TIP3 H232250 4.932 11.223 3.350 -2.6107 -0.8180 0.3921 25226TIP3 OH232251 11.710 5.341 2.471 0.4311 0.0737 -0.3269 25226TIP3 H132252 11.678 5.427 2.498 0.9334 -0.2266 1.3097 25226TIP3 H232253 11.757 5.357 2.389 -0.0892 1.2328 -0.4065 25227TIP3 OH232254 6.851 0.461 0.624 -0.3546 0.1034 -0.0039 25227TIP3 H132255 6.932 0.471 0.574 -0.9451 -1.1370 -1.3132 25227TIP3 H232256 6.834 0.547 0.661 1.8446 0.2611 0.7864 25228TIP3 OH232257 7.928 7.489 12.138 -0.2376 -0.6310 -0.1755 25228TIP3 H132258 8.017 7.460 12.118 -0.4450 -0.5539 -1.2873 25228TIP3 H232259 7.937 7.539 12.220 0.8617 -0.0666 -0.6119 25229TIP3 OH232260 4.506 11.419 12.207 -0.4022 0.0569 0.1855 25229TIP3 H132261 4.580 11.480 12.208 0.1166 -0.5662 0.5860 25229TIP3 H232262 4.491 11.401 12.114 0.1791 -0.0949 0.1210 25230TIP3 OH232263 2.113 2.143 11.049 0.1436 0.2707 1.0224 25230TIP3 H132264 2.090 2.052 11.067 -1.6750 1.0268 2.9188 25230TIP3 H232265 2.112 2.150 10.954 2.7915 -2.2264 0.6929 25231TIP3 OH232266 7.670 4.258 0.384 0.5112 -0.3999 -0.1357 25231TIP3 H132267 7.642 4.166 0.381 -0.1263 -0.3213 1.7020 25231TIP3 H232268 7.758 4.255 0.423 -0.4330 -0.1531 2.1962 25232TIP3 OH232269 11.330 7.636 0.712 0.2837 -0.4446 -0.3767 25232TIP3 H132270 11.345 7.716 0.762 0.0749 -0.4176 -0.3592 25232TIP3 H232271 11.404 7.579 0.737 0.4950 -0.2178 -0.4773 25233TIP3 OH232272 9.037 0.992 3.271 -0.0982 0.1887 -0.7561 25233TIP3 H132273 8.988 0.986 3.353 2.9227 -0.9386 1.1207 25233TIP3 H232274 8.985 0.941 3.209 -2.0361 0.3338 0.6516 25234TIP3 OH232275 1.709 10.879 3.002 0.0346 0.2022 -0.0302 25234TIP3 H132276 1.647 10.806 2.991 -1.0799 1.1617 -0.3315 25234TIP3 H232277 1.714 10.919 2.915 1.6553 -0.2783 -0.1911 25235TIP3 OH232278 10.318 7.946 3.119 0.5439 -0.1773 0.0432 25235TIP3 H132279 10.410 7.967 3.103 0.2703 1.5557 0.4652 25235TIP3 H232280 10.312 7.931 3.213 0.3012 0.3868 0.1254 25236TIP3 OH232281 7.065 8.728 3.518 -0.4735 -0.1060 -0.4148 25236TIP3 H132282 7.028 8.735 3.606 1.8604 1.1431 0.5684 25236TIP3 H232283 7.070 8.819 3.487 -2.1429 -0.5744 -2.3198 25237TIP3 OH232284 10.517 6.437 0.119 -0.3475 0.0027 0.2532 25237TIP3 H132285 10.596 6.460 0.070 -0.2492 0.6928 0.7108 25237TIP3 H232286 10.550 6.383 0.192 -0.3068 0.1824 0.3704 25238TIP3 OH232287 3.765 3.533 12.371 -0.6503 -0.1581 -0.3719 25238TIP3 H132288 3.785 3.560 12.461 1.4937 1.0152 -1.1220 25238TIP3 H232289 3.748 3.439 12.378 1.5850 -0.5387 1.0206 25239TIP3 OH232290 1.900 7.752 4.299 -0.4450 -0.1713 0.0605 25239TIP3 H132291 1.903 7.718 4.388 -2.3264 -1.5998 -0.3446 25239TIP3 H232292 1.807 7.748 4.275 0.1173 -0.8445 -2.3049 25240TIP3 OH232293 9.197 8.330 1.627 0.2367 0.1256 -0.2435 25240TIP3 H132294 9.244 8.254 1.593 -0.3687 -0.1759 -0.4101 25240TIP3 H232295 9.266 8.395 1.642 0.8948 -0.8029 0.9006 25241TIP3 OH232296 10.556 7.848 9.007 -0.0084 -0.8148 -0.1926 25241TIP3 H132297 10.552 7.924 9.066 -0.7537 -0.7385 -0.3357 25241TIP3 H232298 10.624 7.872 8.943 0.5799 -0.7662 0.4358 25242TIP3 OH232299 10.735 9.657 10.750 0.5702 -0.3924 -0.1498 25242TIP3 H132300 10.754 9.725 10.815 0.9929 -2.1841 1.7073 25242TIP3 H232301 10.658 9.689 10.703 -0.0649 0.7534 1.5828 25243TIP3 OH232302 6.697 9.396 2.921 0.1742 -0.3432 -0.6843 25243TIP3 H132303 6.788 9.381 2.945 -0.4209 -2.1189 0.7232 25243TIP3 H232304 6.670 9.472 2.974 0.0347 -1.7023 1.3153 25244TIP3 OH232305 9.073 4.135 3.039 -0.0374 0.3386 0.3262 25244TIP3 H132306 9.013 4.130 3.114 1.5336 1.6219 1.7411 25244TIP3 H232307 9.156 4.101 3.073 0.6054 0.5434 -0.9843 25245TIP3 OH232308 4.902 9.944 3.499 -0.0205 -0.2941 0.3041 25245TIP3 H132309 4.980 9.999 3.498 -0.0202 -0.2898 0.7416 25245TIP3 H232310 4.843 9.985 3.436 1.0787 -1.3828 -1.5619 25246TIP3 OH232311 8.456 4.596 1.989 -0.1383 -0.9880 0.0715 25246TIP3 H132312 8.487 4.550 2.066 1.6721 -0.1205 -0.1063 25246TIP3 H232313 8.467 4.533 1.918 2.0243 -0.4773 -0.1150 25247TIP3 OH232314 9.218 10.174 9.945 0.0883 -0.6723 -0.4543 25247TIP3 H132315 9.152 10.171 10.015 -0.7967 -0.0847 -1.2374 25247TIP3 H232316 9.269 10.094 9.956 -0.9210 -1.2623 0.0159 25248TIP3 OH232317 0.213 7.287 12.720 -0.1355 0.1589 0.3466 25248TIP3 H132318 0.289 7.238 12.753 -0.4798 -0.7248 -0.1414 25248TIP3 H232319 0.156 7.298 12.796 -0.0663 -0.2182 0.4519 25249TIP3 OH232320 7.537 4.488 9.608 -0.2310 -0.3286 -0.5255 25249TIP3 H132321 7.444 4.494 9.628 -0.3117 0.8475 -1.1503 25249TIP3 H232322 7.572 4.427 9.672 -1.5277 -1.2128 -0.6235 25250TIP3 OH232323 10.661 1.880 10.573 0.4370 -1.0385 -0.0266 25250TIP3 H132324 10.738 1.922 10.613 -0.8159 0.0749 1.3462 25250TIP3 H232325 10.675 1.889 10.479 1.4147 0.2708 0.2060 25251TIP3 OH232326 10.564 6.467 2.193 0.9217 -0.5668 0.0703 25251TIP3 H132327 10.638 6.474 2.132 -0.3120 -1.5837 -1.6355 25251TIP3 H232328 10.514 6.547 2.179 2.3597 0.8413 2.2898 25252TIP3 OH232329 4.660 7.376 3.339 -0.0014 -0.3984 0.2545 25252TIP3 H132330 4.683 7.468 3.353 1.0304 -0.5126 -0.5800 25252TIP3 H232331 4.565 7.377 3.332 0.0784 0.9060 -1.5593 25253TIP3 OH232332 0.982 2.137 0.987 -0.2487 -0.1127 -0.0147 25253TIP3 H132333 0.904 2.081 0.989 0.0368 -0.6831 -2.0596 25253TIP3 H232334 0.949 2.224 1.011 -0.7513 -0.9981 2.9348 25254TIP3 OH232335 4.185 3.582 1.660 0.0550 0.8166 0.0708 25254TIP3 H132336 4.194 3.664 1.708 0.0301 -0.8227 3.1406 25254TIP3 H232337 4.092 3.560 1.667 0.0731 0.4626 -0.6617 25255TIP3 OH232338 9.031 11.211 0.033 -0.1478 0.1531 -0.5901 25255TIP3 H132339 8.978 11.281 0.071 0.1047 -0.2942 0.6395 25255TIP3 H232340 9.108 11.255 -0.003 0.7186 0.4071 1.4642 25256TIP3 OH232341 10.593 1.609 8.565 0.0663 0.0885 0.4767 25256TIP3 H132342 10.576 1.694 8.525 1.4741 0.0048 -0.3398 25256TIP3 H232343 10.507 1.581 8.597 -0.4901 1.6473 0.4681 25257TIP3 OH232344 9.782 3.712 1.537 -0.3211 -0.1986 0.1149 25257TIP3 H132345 9.728 3.728 1.460 -0.4880 1.1062 0.4772 25257TIP3 H232346 9.799 3.799 1.573 0.9641 -0.6787 0.7372 25258TIP3 OH232347 6.768 10.472 12.029 -0.1960 0.1187 0.6506 25258TIP3 H132348 6.815 10.459 12.112 -0.1827 -1.8559 0.3762 25258TIP3 H232349 6.823 10.429 11.963 -1.5637 -0.8265 0.0740 25259TIP3 OH232350 7.202 10.248 4.840 0.2016 -0.1537 -0.2860 25259TIP3 H132351 7.223 10.341 4.850 -1.7063 0.3230 -0.3178 25259TIP3 H232352 7.241 10.206 4.917 0.3828 0.8132 0.1665 25260TIP3 OH232353 2.948 11.302 10.808 -0.5819 0.3816 -0.6901 25260TIP3 H132354 2.962 11.309 10.714 1.6043 0.2791 -0.4281 25260TIP3 H232355 2.893 11.378 10.830 -0.9481 0.5172 -1.9986 25261TIP3 OH232356 7.000 5.689 9.247 0.0144 -0.3253 -0.0329 25261TIP3 H132357 7.017 5.683 9.341 -0.2144 -1.4790 -0.0516 25261TIP3 H232358 6.915 5.648 9.235 -1.2014 2.1088 -0.4276 25262TIP3 OH232359 4.486 5.719 11.816 -0.1201 -0.0459 -0.3454 25262TIP3 H132360 4.454 5.753 11.899 -1.7117 -1.1975 -0.4375 25262TIP3 H232361 4.579 5.741 11.815 -0.2318 0.6435 1.3886 25263TIP3 OH232362 5.763 5.284 9.161 0.5079 0.0946 -0.2230 25263TIP3 H132363 5.743 5.315 9.249 0.0067 1.2233 -0.7202 25263TIP3 H232364 5.810 5.357 9.119 1.3996 -0.7000 -0.6600 25264TIP3 OH232365 1.667 4.475 1.849 0.1311 0.5875 -0.2675 25264TIP3 H132366 1.692 4.565 1.829 1.9432 -0.0632 -1.1794 25264TIP3 H232367 1.584 4.462 1.802 -0.4200 1.9033 0.2883 25265TIP3 OH232368 10.605 2.350 11.459 -0.0033 -0.6248 -0.0387 25265TIP3 H132369 10.687 2.399 11.458 -0.6105 0.4649 1.0615 25265TIP3 H232370 10.539 2.412 11.430 -0.5588 -1.2789 -0.2132 25266TIP3 OH232371 5.699 9.676 11.487 0.1423 -0.9971 0.0378 25266TIP3 H132372 5.696 9.737 11.561 1.4341 -0.9601 0.0821 25266TIP3 H232373 5.779 9.625 11.501 -0.5889 -2.2932 -0.3304 25267TIP3 OH232374 10.543 3.302 9.058 0.4228 -0.0640 -0.0372 25267TIP3 H132375 10.615 3.365 9.047 0.7940 -0.2983 0.9671 25267TIP3 H232376 10.587 3.217 9.067 0.0012 -0.2613 0.1730 25268TIP3 OH232377 10.756 2.379 0.860 -0.7171 -0.5872 0.6502 25268TIP3 H132378 10.712 2.464 0.856 -1.1342 -0.7955 0.6881 25268TIP3 H232379 10.787 2.363 0.771 0.7017 0.2901 0.9691 25269TIP3 OH232380 5.169 3.879 8.531 -0.1399 0.2846 -0.2242 25269TIP3 H132381 5.125 3.863 8.448 -0.9122 0.2110 0.1872 25269TIP3 H232382 5.110 3.841 8.597 -0.6039 2.2130 0.5383 25270TIP3 OH232383 11.559 0.345 0.448 -0.7560 -0.0713 -0.1354 25270TIP3 H132384 11.480 0.312 0.489 -0.0001 -1.8634 -0.0445 25270TIP3 H232385 11.622 0.273 0.454 -0.0182 0.2345 -2.7356 25271TIP3 OH232386 9.044 4.799 4.082 -0.1765 -0.0570 -0.2857 25271TIP3 H132387 9.133 4.809 4.115 -0.4504 -1.2014 0.8420 25271TIP3 H232388 9.050 4.826 3.990 1.1759 0.5162 -0.0533 25272TIP3 OH232389 7.403 11.411 10.610 0.1710 0.0268 -0.2085 25272TIP3 H132390 7.478 11.352 10.612 1.2316 1.3520 1.3466 25272TIP3 H232391 7.437 11.493 10.573 -0.3853 0.7598 0.8442 25273TIP3 OH232392 0.930 2.229 12.586 -0.3925 1.0902 -0.0386 25273TIP3 H132393 0.875 2.252 12.511 0.8888 -0.8269 -1.6706 25273TIP3 H232394 1.017 2.261 12.562 0.5063 -1.4722 -0.4537 25274TIP3 OH232395 2.158 7.417 0.057 -0.3721 -0.1548 -0.0163 25274TIP3 H132396 2.229 7.454 0.110 -0.4232 -0.8261 0.5489 25274TIP3 H232397 2.159 7.467 -0.024 -0.0809 0.6925 0.4976 25275TIP3 OH232398 3.940 0.411 3.508 -0.6756 0.4911 -0.2547 25275TIP3 H132399 3.928 0.484 3.446 1.7778 0.1035 -1.2834 25275TIP3 H232400 3.995 0.348 3.461 -1.6553 -1.4728 1.0826 25276TIP3 OH232401 6.783 8.085 12.557 -0.8703 -0.5111 0.1889 25276TIP3 H132402 6.747 8.031 12.628 1.1125 -1.4506 0.5541 25276TIP3 H232403 6.871 8.050 12.543 -1.3113 -0.6379 -3.0508 25277TIP3 OH232404 9.596 5.583 12.093 -0.0443 -0.0417 -0.3751 25277TIP3 H132405 9.623 5.657 12.147 -1.6047 0.8578 -0.7669 25277TIP3 H232406 9.569 5.516 12.155 0.3935 0.1028 -0.0262 25278TIP3 OH232407 7.097 0.148 8.741 0.0181 -0.4266 0.1779 25278TIP3 H132408 7.111 0.177 8.651 1.5240 -0.4967 0.3691 25278TIP3 H232409 7.143 0.064 8.746 1.7824 0.5759 1.5755 25279TIP3 OH232410 7.536 9.053 0.527 0.5113 0.3599 -0.3408 25279TIP3 H132411 7.450 9.070 0.489 1.1632 1.8686 -1.2602 25279TIP3 H232412 7.527 8.969 0.572 -1.4826 0.6001 -0.2186 25280TIP3 OH232413 7.514 7.613 0.678 -0.6759 0.5743 0.2390 25280TIP3 H132414 7.420 7.599 0.666 -0.6131 -0.9011 1.1721 25280TIP3 H232415 7.520 7.689 0.737 -1.4310 -0.9412 2.3940 25281TIP3 OH232416 4.916 7.579 3.600 0.6320 -0.2474 -0.4782 25281TIP3 H132417 4.991 7.520 3.610 0.7323 -0.0414 -0.0058 25281TIP3 H232418 4.939 7.657 3.650 -0.5557 -0.7932 0.9884 25282TIP3 OH232419 0.475 9.994 11.531 -0.0001 -0.0382 -0.3933 25282TIP3 H132420 0.413 10.031 11.593 1.2742 0.6557 0.5180 25282TIP3 H232421 0.518 10.071 11.492 2.3033 -0.4565 1.1307 25283TIP3 OH232422 3.841 10.165 3.301 -0.0608 0.1792 -0.8079 25283TIP3 H132423 3.868 10.108 3.373 -2.2714 -0.5786 -0.4933 25283TIP3 H232424 3.764 10.211 3.335 -0.0883 1.1338 -2.1068 25284TIP3 OH232425 2.778 7.733 3.353 -0.3490 0.1581 -0.0634 25284TIP3 H132426 2.873 7.733 3.338 -0.2418 0.9105 0.5110 25284TIP3 H232427 2.742 7.679 3.283 0.6378 -1.4403 0.6027 25285TIP3 OH232428 9.142 4.046 12.670 0.4539 0.7010 0.0483 25285TIP3 H132429 9.177 3.991 12.741 -1.4163 -1.7911 -0.8110 25285TIP3 H232430 9.140 4.134 12.706 1.2156 -0.1894 2.4415 25286TIP3 OH232431 8.989 1.924 9.435 -0.7340 0.3108 0.5435 25286TIP3 H132432 8.992 2.015 9.407 0.3897 0.1758 0.1799 25286TIP3 H232433 8.925 1.923 9.507 -0.6089 1.4112 0.6838 25287TIP3 OH232434 2.359 8.854 12.260 -0.7663 0.2360 0.4646 25287TIP3 H132435 2.345 8.797 12.184 0.9561 1.0392 -0.5253 25287TIP3 H232436 2.280 8.906 12.266 -0.4492 1.0543 -1.6349 25288TIP3 OH232437 6.542 9.582 9.544 0.1680 -0.2601 -0.6598 25288TIP3 H132438 6.486 9.642 9.593 1.4948 1.4045 -1.0934 25288TIP3 H232439 6.509 9.495 9.567 -0.3464 0.5066 1.8345 25289TIP3 OH232440 9.275 2.386 10.811 -0.7324 -0.6909 0.7668 25289TIP3 H132441 9.283 2.478 10.787 0.1663 -1.6415 -3.1375 25289TIP3 H232442 9.201 2.384 10.872 -2.3772 2.3374 -0.9029 25290TIP3 OH232443 0.208 1.171 2.863 0.3438 -0.1762 -0.5875 25290TIP3 H132444 0.280 1.222 2.899 -0.2340 0.6152 -0.5159 25290TIP3 H232445 0.149 1.237 2.823 -1.0670 -0.6362 0.6445 25291TIP3 OH232446 2.200 5.071 10.805 0.3123 0.3459 0.3121 25291TIP3 H132447 2.258 5.110 10.870 1.4984 -0.4142 -0.2387 25291TIP3 H232448 2.161 4.996 10.850 -1.7923 1.9426 1.2973 25292TIP3 OH232449 0.040 0.353 1.424 -0.2098 0.4094 -0.2642 25292TIP3 H132450 0.120 0.398 1.395 -0.2174 0.5242 -0.1102 25292TIP3 H232451 0.049 0.350 1.519 -0.0199 -0.2670 -0.2994 25293TIP3 OH232452 9.681 6.604 0.975 0.1681 0.0557 -0.2367 25293TIP3 H132453 9.682 6.617 0.880 1.3131 -0.0458 -0.2553 25293TIP3 H232454 9.683 6.509 0.986 -0.2894 0.0592 -0.1064 25294TIP3 OH232455 4.198 5.543 4.798 0.5520 -0.0091 0.2466 25294TIP3 H132456 4.201 5.624 4.850 2.2370 0.8936 -1.1685 25294TIP3 H232457 4.290 5.518 4.787 0.1870 -0.6931 -1.4951 25295TIP3 OH232458 6.980 0.948 2.580 -0.7259 -0.2882 -0.4601 25295TIP3 H132459 7.035 1.026 2.579 -0.3005 -0.5795 0.1156 25295TIP3 H232460 7.024 0.887 2.639 -0.3776 -1.4727 -1.8832 25296TIP3 OH232461 10.126 0.428 10.721 0.1542 -1.0381 0.3602 25296TIP3 H132462 10.055 0.367 10.703 -0.9740 -0.1299 1.5073 25296TIP3 H232463 10.099 0.473 10.802 0.3656 1.7127 -0.9600 25297TIP3 OH232464 8.790 3.799 3.661 -0.4578 -0.1943 -0.0642 25297TIP3 H132465 8.865 3.854 3.683 -1.1533 1.2384 -1.1457 25297TIP3 H232466 8.827 3.731 3.604 -0.0187 0.6834 -0.8521 25298TIP3 OH232467 7.511 3.687 8.934 0.2112 -0.4519 0.0939 25298TIP3 H132468 7.435 3.703 8.879 1.4992 -1.0506 -1.9848 25298TIP3 H232469 7.494 3.603 8.976 -0.9089 0.1386 0.8550 25299TIP3 OH232470 5.208 0.333 10.037 0.0485 -0.3064 -0.2910 25299TIP3 H132471 5.192 0.322 10.131 -0.6418 1.2057 -0.1958 25299TIP3 H232472 5.292 0.379 10.033 -0.2499 0.2447 -0.3646 25300TIP3 OH232473 9.770 1.981 2.554 -0.1988 -0.1531 0.2009 25300TIP3 H132474 9.696 2.042 2.548 -1.2658 -1.2485 1.3890 25300TIP3 H232475 9.747 1.924 2.629 0.5821 -2.1866 -1.0292 25301TIP3 OH232476 10.479 9.922 9.888 1.0861 -0.0692 0.6816 25301TIP3 H132477 10.573 9.917 9.871 0.8859 0.0482 -0.5726 25301TIP3 H232478 10.463 10.015 9.906 1.1441 0.0073 0.3627 25302TIP3 OH232479 10.384 2.462 12.857 0.2548 -0.3350 -0.2065 25302TIP3 H132480 10.470 2.421 12.872 1.5283 1.4342 -2.1250 25302TIP3 H232481 10.396 2.553 12.884 -1.3643 -0.2859 0.4643 25303TIP3 OH232482 1.861 5.145 12.957 0.2234 -0.2782 -0.3906 25303TIP3 H132483 1.898 5.130 13.044 -2.3725 -0.4109 0.7834 25303TIP3 H232484 1.836 5.237 12.956 0.7421 -0.1326 -1.2376 25304TIP3 OH232485 5.386 2.620 12.750 -0.1055 0.7891 -0.2691 25304TIP3 H132486 5.303 2.591 12.711 0.1754 -0.0537 -0.2628 25304TIP3 H232487 5.362 2.694 12.806 -0.7884 0.8179 -0.5890 25305TIP3 OH232488 1.719 10.670 1.812 0.7989 0.8296 -0.4553 25305TIP3 H132489 1.631 10.633 1.818 0.6246 1.1946 -0.7039 25305TIP3 H232490 1.758 10.627 1.735 1.5853 -0.8548 0.8196 25306TIP3 OH232491 8.170 1.618 12.694 0.3667 -0.9369 0.2556 25306TIP3 H132492 8.142 1.528 12.679 -0.5493 -0.7070 0.4970 25306TIP3 H232493 8.227 1.614 12.771 0.0515 -1.2636 0.4754 25307TIP3 OH232494 10.828 5.094 11.410 0.4324 -0.3957 -0.3571 25307TIP3 H132495 10.911 5.047 11.420 1.2650 1.3262 1.7166 25307TIP3 H232496 10.853 5.180 11.376 -0.2464 0.6752 1.6889 25308TIP3 OH232497 7.200 0.030 9.272 0.5641 -0.4040 -0.1852 25308TIP3 H132498 7.192 0.123 9.253 2.7939 -0.5015 -2.0964 25308TIP3 H232499 7.273 0.024 9.333 -0.4616 -0.8332 1.0304 25309TIP3 OH232500 0.399 4.237 12.027 -0.3989 0.3101 -0.8045 25309TIP3 H132501 0.480 4.276 11.993 -0.1441 0.2774 -0.2435 25309TIP3 H232502 0.428 4.182 12.100 -0.9468 0.4113 -0.5115 25310TIP3 OH232503 8.016 2.338 3.153 0.7969 0.0198 -0.1211 25310TIP3 H132504 7.922 2.355 3.143 0.7670 1.3400 1.7995 25310TIP3 H232505 8.022 2.242 3.157 -1.0127 -0.1389 3.1750 25311TIP3 OH232506 5.667 7.380 0.113 0.2851 -0.3857 -0.5494 25311TIP3 H132507 5.617 7.341 0.185 0.3834 0.8856 0.2373 25311TIP3 H232508 5.752 7.334 0.116 0.5541 0.1544 0.6407 25312TIP3 OH232509 9.259 11.886 2.078 -0.2816 0.3730 -0.6565 25312TIP3 H132510 9.205 11.809 2.092 -0.0879 0.0289 -1.6668 25312TIP3 H232511 9.227 11.950 2.141 -0.0878 -0.7029 0.5571 25313TIP3 OH232512 3.358 5.644 4.547 -0.6001 0.0047 0.0550 25313TIP3 H132513 3.393 5.733 4.537 -0.6179 0.0092 0.0322 25313TIP3 H232514 3.423 5.598 4.599 -0.6198 0.0483 0.1187 25314TIP3 OH232515 9.645 2.294 9.994 0.0788 0.3763 0.3091 25314TIP3 H132516 9.632 2.387 10.013 1.0316 0.8662 -1.2980 25314TIP3 H232517 9.558 2.262 9.971 -0.6310 0.3584 2.7411 25315TIP3 OH232518 0.687 9.329 1.590 0.4576 -0.7845 -0.1350 25315TIP3 H132519 0.633 9.267 1.640 -3.2841 2.4442 0.3753 25315TIP3 H232520 0.641 9.336 1.505 0.4124 1.5731 0.0376 25316TIP3 OH232521 9.195 4.065 9.552 0.6064 0.0643 -0.7440 25316TIP3 H132522 9.244 4.141 9.582 0.6805 -0.7753 1.4333 25316TIP3 H232523 9.222 3.994 9.610 -1.9888 -0.7974 -0.4405 25317TIP3 OH232524 8.887 1.716 9.922 0.9805 0.1427 0.4064 25317TIP3 H132525 8.843 1.647 9.971 -0.3625 0.7920 0.1698 25317TIP3 H232526 8.961 1.673 9.880 -0.4815 -1.4232 -0.6837 25318TIP3 OH232527 4.525 5.710 9.035 0.1644 -0.3286 0.6103 25318TIP3 H132528 4.518 5.706 8.939 0.0997 -1.5666 0.6552 25318TIP3 H232529 4.570 5.793 9.051 2.9716 -1.4557 -0.6775 25319TIP3 OH232530 0.606 8.508 10.329 0.9078 -0.1595 -0.2255 25319TIP3 H132531 0.545 8.443 10.365 1.5230 -0.6358 -0.0390 25319TIP3 H232532 0.667 8.526 10.400 1.6765 -0.5393 -0.7843 25320TIP3 OH232533 10.379 9.495 4.868 -0.4659 -0.5269 -0.0860 25320TIP3 H132534 10.340 9.579 4.846 0.7456 0.1171 0.1734 25320TIP3 H232535 10.447 9.481 4.802 -0.1991 -0.9768 0.2737 25321TIP3 OH232536 3.225 8.351 2.105 -0.5362 0.1170 -0.1221 25321TIP3 H132537 3.245 8.402 2.184 -0.9036 -0.1474 0.1382 25321TIP3 H232538 3.296 8.287 2.100 -1.0554 -0.5155 0.5456 25322TIP3 OH232539 1.863 11.466 10.906 -0.6898 -0.1938 0.9262 25322TIP3 H132540 1.775 11.459 10.944 -1.0855 1.0306 0.2965 25322TIP3 H232541 1.890 11.556 10.923 0.4959 -0.5843 1.1935 25323TIP3 OH232542 10.056 8.147 8.482 0.4966 -0.2013 0.4293 25323TIP3 H132543 9.970 8.129 8.520 0.7389 0.1205 1.1690 25323TIP3 H232544 10.070 8.240 8.499 -0.3099 0.5419 -2.4091 25324TIP3 OH232545 5.547 11.464 12.643 -0.2983 -0.4558 0.3603 25324TIP3 H132546 5.539 11.404 12.569 -0.3449 0.4802 -0.4183 25324TIP3 H232547 5.641 11.473 12.658 -0.3096 -2.0997 1.6633 25325TIP3 OH232548 10.982 5.991 9.934 -0.1893 -0.4119 -0.6848 25325TIP3 H132549 10.927 6.038 9.871 -1.1134 -0.4042 0.1099 25325TIP3 H232550 11.045 5.943 9.880 0.1933 1.0085 -1.5532 25326TIP3 OH232551 10.470 8.115 0.214 -0.1882 -0.0786 -0.6413 25326TIP3 H132552 10.496 8.054 0.145 -0.0632 -0.2933 -0.4059 25326TIP3 H232553 10.376 8.101 0.225 0.0621 -1.1199 0.2750 25327TIP3 OH232554 7.791 9.359 12.005 -0.4053 0.4213 0.1546 25327TIP3 H132555 7.747 9.289 11.957 -0.9943 0.4890 0.5792 25327TIP3 H232556 7.883 9.332 12.009 -0.7237 -0.6377 0.8314 25328TIP3 OH232557 2.415 11.774 11.364 0.0900 0.1937 -0.0151 25328TIP3 H132558 2.460 11.849 11.325 0.9905 -0.2349 0.1767 25328TIP3 H232559 2.463 11.697 11.332 0.3875 -0.2050 1.3086 25329TIP3 OH232560 6.876 7.938 0.047 -0.3180 0.2667 0.2094 25329TIP3 H132561 6.837 7.854 0.021 1.7304 -0.5610 -0.4195 25329TIP3 H232562 6.833 8.002 -0.009 -2.1496 -0.2733 0.9110 25330TIP3 OH232563 3.256 10.057 4.080 -0.5378 0.1522 -0.3212 25330TIP3 H132564 3.260 9.994 4.009 -3.0503 -1.5811 0.9388 25330TIP3 H232565 3.237 10.005 4.158 -2.0421 2.3461 0.8982 25331TIP3 OH232566 7.414 6.987 2.665 0.1296 0.5803 0.2676 25331TIP3 H132567 7.326 7.004 2.698 -0.2917 0.5482 -0.7969 25331TIP3 H232568 7.434 6.898 2.695 -0.2274 0.5548 0.4314 25332TIP3 OH232569 11.290 1.573 1.048 -0.3604 -0.5062 0.2357 25332TIP3 H132570 11.327 1.509 0.988 -0.8284 -1.0824 0.5476 25332TIP3 H232571 11.196 1.554 1.050 -0.5199 0.2238 0.2972 25333TIP3 OH232572 8.753 1.498 8.413 0.4568 0.1593 0.3662 25333TIP3 H132573 8.768 1.404 8.411 -0.1900 0.0577 -0.4837 25333TIP3 H232574 8.769 1.527 8.323 0.3725 0.8098 0.5537 25334TIP3 OH232575 4.616 10.739 9.302 -0.0416 1.2886 -0.1500 25334TIP3 H132576 4.711 10.737 9.308 -0.0473 0.2432 -0.2532 25334TIP3 H232577 4.595 10.676 9.233 -0.7613 2.2120 -0.8047 25335TIP3 OH232578 8.132 7.125 5.070 0.0936 0.1588 0.0629 25335TIP3 H132579 8.176 7.156 4.990 -0.3640 -0.1141 -0.2949 25335TIP3 H232580 8.148 7.031 5.071 1.3992 0.3567 1.1006 25336TIP3 OH232581 8.124 0.809 10.202 -0.2867 -0.4549 -0.0923 25336TIP3 H132582 8.134 0.884 10.143 -0.6099 0.6969 1.2424 25336TIP3 H232583 8.213 0.778 10.218 0.0121 0.7197 0.6347 25337TIP3 OH232584 0.406 2.989 0.266 0.4857 -0.5352 0.0516 25337TIP3 H132585 0.380 2.913 0.214 1.4469 -0.6324 -0.3006 25337TIP3 H232586 0.445 2.952 0.345 -3.3220 -0.4495 2.2417 25338TIP3 OH232587 0.867 2.631 3.864 -0.6415 -0.4042 0.5859 25338TIP3 H132588 0.897 2.721 3.879 -1.0492 -0.3218 0.9210 25338TIP3 H232589 0.940 2.576 3.891 -0.8227 -0.2116 1.5053 25339TIP3 OH232590 5.705 4.468 11.805 -0.1857 -0.1392 0.0008 25339TIP3 H132591 5.749 4.535 11.857 1.0163 0.2855 -1.4925 25339TIP3 H232592 5.748 4.386 11.832 2.1829 0.3386 -1.9336 25340TIP3 OH232593 4.977 8.573 3.847 0.5727 -0.5644 0.5398 25340TIP3 H132594 4.933 8.538 3.925 0.4433 0.7006 1.0469 25340TIP3 H232595 4.909 8.619 3.799 0.9543 -0.1590 0.3846 25341TIP3 OH232596 4.505 9.650 11.196 0.4197 0.2024 -0.6474 25341TIP3 H132597 4.411 9.644 11.179 0.0369 0.9764 0.9683 25341TIP3 H232598 4.513 9.715 11.267 2.4098 2.4813 -2.7596 25342TIP3 OH232599 1.619 10.152 0.918 -0.5202 0.1716 0.2395 25342TIP3 H132600 1.613 10.218 0.850 0.5008 -0.7749 -0.8153 25342TIP3 H232601 1.622 10.201 1.000 -0.9685 1.3617 -0.4474 25343TIP3 OH232602 5.752 8.885 9.134 0.3958 0.2083 0.1984 25343TIP3 H132603 5.842 8.908 9.157 -0.2700 0.4123 2.8599 25343TIP3 H232604 5.755 8.792 9.112 1.2412 0.2255 0.2370 25344TIP3 OH232605 1.753 10.537 11.604 -0.2008 -0.1567 0.3112 25344TIP3 H132606 1.753 10.447 11.572 -0.4999 -0.1938 0.4141 25344TIP3 H232607 1.670 10.573 11.573 0.3186 0.3689 -0.5310 25345TIP3 OH232608 8.126 9.245 1.417 -0.2512 0.4493 0.7287 25345TIP3 H132609 8.180 9.231 1.339 -0.5021 0.9756 0.4562 25345TIP3 H232610 8.036 9.244 1.385 -0.3592 0.5901 1.0222 25346TIP3 OH232611 5.389 3.199 1.047 -0.5464 0.4692 0.1112 25346TIP3 H132612 5.436 3.235 1.122 -0.4158 -0.3754 0.4488 25346TIP3 H232613 5.446 3.129 1.014 -0.9482 0.3340 -0.3098 25347TIP3 OH232614 9.973 1.392 2.533 -0.3671 0.2098 -0.0928 25347TIP3 H132615 10.068 1.391 2.541 -0.3409 -3.5157 1.1683 25347TIP3 H232616 9.956 1.348 2.449 -1.0054 1.1692 -0.4815 25348TIP3 OH232617 3.880 5.265 8.053 0.1858 -0.2916 0.3071 25348TIP3 H132618 3.941 5.338 8.062 -0.3837 0.1525 0.6018 25348TIP3 H232619 3.903 5.225 7.969 0.0052 0.6945 -0.2338 25349TIP3 OH232620 4.865 10.629 9.174 0.4736 0.2537 -0.5569 25349TIP3 H132621 4.956 10.609 9.197 0.9697 0.0859 -2.5037 25349TIP3 H232622 4.868 10.721 9.147 0.2587 -0.0112 -1.5010 25350TIP3 OH232623 1.598 1.552 8.362 0.4268 0.3983 1.0507 25350TIP3 H132624 1.539 1.481 8.387 -0.3274 0.7530 0.3278 25350TIP3 H232625 1.625 1.531 8.273 0.4527 0.8622 0.9472 25351TIP3 OH232626 8.406 2.124 9.597 -0.1113 0.2932 0.4729 25351TIP3 H132627 8.354 2.044 9.590 2.4863 -1.4626 -0.3136 25351TIP3 H232628 8.398 2.150 9.689 -1.8518 -0.2131 0.5083 25352TIP3 OH232629 10.469 1.509 2.983 0.2501 0.5250 -0.4282 25352TIP3 H132630 10.473 1.588 3.037 1.8004 -0.3598 0.8522 25352TIP3 H232631 10.539 1.520 2.919 0.2309 0.3688 -0.4772 25353TIP3 OH232632 2.547 1.654 11.665 -0.4012 0.4196 0.0443 25353TIP3 H132633 2.584 1.713 11.731 1.7312 -1.9596 1.1527 25353TIP3 H232634 2.515 1.579 11.715 -0.5571 -0.5869 -1.4892 25354TIP3 OH232635 8.885 3.163 3.054 -0.3109 1.0179 0.0917 25354TIP3 H132636 8.790 3.158 3.057 -0.3126 0.1040 -0.9805 25354TIP3 H232637 8.915 3.079 3.089 0.1476 1.7512 1.5416 25355TIP3 OH232638 1.370 0.700 2.310 -0.5191 0.2259 0.2126 25355TIP3 H132639 1.346 0.684 2.401 -1.1278 1.0772 0.2153 25355TIP3 H232640 1.466 0.704 2.311 -0.5434 1.5967 1.0859 25356TIP3 OH232641 8.925 0.099 0.372 0.5773 0.4105 -0.3376 25356TIP3 H132642 8.916 0.074 0.280 -0.7405 1.0790 -0.4041 25356TIP3 H232643 9.002 0.157 0.373 0.8417 0.0837 -0.9455 25357TIP3 OH232644 2.096 7.898 10.578 0.3359 -0.1073 0.1477 25357TIP3 H132645 2.082 7.860 10.665 0.6639 -0.2922 0.1205 25357TIP3 H232646 2.134 7.985 10.596 0.0249 0.0199 0.1981 25358TIP3 OH232647 9.910 10.603 8.264 -0.0272 -0.2849 0.1802 25358TIP3 H132648 9.942 10.678 8.213 0.7854 -1.3479 -0.9137 25358TIP3 H232649 9.816 10.618 8.273 0.4229 2.0904 2.0781 25359TIP3 OH232650 1.763 2.116 10.224 0.5220 0.0812 0.7402 25359TIP3 H132651 1.748 2.042 10.165 -0.8021 0.7450 0.2078 25359TIP3 H232652 1.693 2.109 10.290 -0.9438 2.0006 -0.5110 25360TIP3 OH232653 11.199 5.319 4.206 -0.4042 -0.3191 0.1566 25360TIP3 H132654 11.269 5.257 4.225 0.0812 -0.1904 -1.1628 25360TIP3 H232655 11.230 5.370 4.132 -1.0781 1.0712 0.7845 25361TIP3 OH232656 3.883 6.530 0.601 0.5207 -0.0780 -0.6597 25361TIP3 H132657 3.815 6.495 0.544 -0.9495 -0.7826 1.4363 25361TIP3 H232658 3.853 6.618 0.624 0.3568 -0.3406 0.1661 25362TIP3 OH232659 6.828 2.321 1.106 -0.5315 -0.1636 0.3719 25362TIP3 H132660 6.898 2.274 1.153 -0.6568 -0.9385 -0.1854 25362TIP3 H232661 6.872 2.360 1.030 -0.7364 -0.9014 -0.1430 25363TIP3 OH232662 10.439 2.678 0.224 0.0181 0.6277 0.1432 25363TIP3 H132663 10.356 2.655 0.182 -1.3571 1.8952 1.9837 25363TIP3 H232664 10.499 2.609 0.198 -1.3904 0.0540 -1.8549 25364TIP3 OH232665 0.814 5.652 10.966 0.1244 0.0557 0.5449 25364TIP3 H132666 0.805 5.624 10.874 1.5280 -0.6225 0.5824 25364TIP3 H232667 0.894 5.704 10.967 0.5723 -0.6355 1.5400 25365TIP3 OH232668 3.996 0.461 12.291 0.2799 -0.2709 0.0015 25365TIP3 H132669 4.025 0.370 12.299 -1.4518 -0.9825 -1.2455 25365TIP3 H232670 3.995 0.479 12.197 -1.4368 0.3082 0.0924 25366TIP3 OH232671 10.612 4.452 3.685 0.6407 0.7967 -0.3420 25366TIP3 H132672 10.618 4.441 3.780 0.6814 -1.1468 -0.5346 25366TIP3 H232673 10.654 4.537 3.668 -0.4564 1.7565 1.4627 25367TIP3 OH232674 1.123 8.789 3.820 -0.1055 0.0894 -0.0803 25367TIP3 H132675 1.082 8.744 3.747 -0.0421 0.9902 -0.6868 25367TIP3 H232676 1.151 8.873 3.784 0.4040 0.3331 0.8458 25368TIP3 OH232677 7.475 5.814 2.946 0.2192 -0.5312 0.1045 25368TIP3 H132678 7.527 5.803 2.866 2.1648 -1.0824 1.3742 25368TIP3 H232679 7.540 5.818 3.016 -1.2116 2.7401 1.4676 25369TIP3 OH232680 11.858 5.342 1.797 0.4089 -0.1467 0.4331 25369TIP3 H132681 11.873 5.267 1.738 -2.3009 1.8455 -3.1969 25369TIP3 H232682 11.777 5.321 1.842 0.7062 -0.1950 0.9575 25370TIP3 OH232683 7.330 8.480 3.557 -0.8827 -0.5406 0.8555 25370TIP3 H132684 7.348 8.562 3.603 0.9158 0.4345 -1.4081 25370TIP3 H232685 7.393 8.417 3.593 0.2673 0.1093 -0.0070 25371TIP3 OH232686 1.515 10.418 1.491 -0.2181 0.1916 0.2288 25371TIP3 H132687 1.571 10.445 1.418 -1.1550 0.9209 -0.2273 25371TIP3 H232688 1.437 10.381 1.450 0.2183 -1.5215 0.8575 25372TIP3 OH232689 7.694 10.726 0.264 -0.5576 0.3388 -0.2786 25372TIP3 H132690 7.720 10.647 0.216 -1.3375 -0.1394 0.0552 25372TIP3 H232691 7.651 10.781 0.199 -0.4595 0.2690 -0.4033 25373TIP3 OH232692 7.355 8.898 2.102 0.8537 0.1333 0.5640 25373TIP3 H132693 7.428 8.918 2.045 1.2419 -0.0169 0.9982 25373TIP3 H232694 7.326 8.811 2.075 0.2779 0.5466 -0.1757 25374TIP3 OH232695 5.390 2.193 3.305 0.3135 0.0980 -0.2482 25374TIP3 H132696 5.412 2.126 3.370 0.4392 1.0036 0.6715 25374TIP3 H232697 5.445 2.173 3.230 1.3652 -0.0314 0.5309 25375TIP3 OH232698 6.708 8.886 10.626 -0.5279 -0.0727 0.1410 25375TIP3 H132699 6.799 8.886 10.599 -0.5852 -0.0584 -0.0518 25375TIP3 H232700 6.710 8.911 10.718 -0.2359 -1.3624 0.4977 25376TIP3 OH232701 1.731 6.241 9.158 1.4144 -0.1848 0.1316 25376TIP3 H132702 1.767 6.275 9.076 -0.4297 0.2328 -0.5769 25376TIP3 H232703 1.726 6.317 9.216 0.6637 0.0226 -0.1820 25377TIP3 OH232704 8.736 -0.019 5.258 -0.4731 -0.2608 0.2585 25377TIP3 H132705 8.705 0.039 5.327 -1.7875 -0.9123 0.2420 25377TIP3 H232706 8.817 0.022 5.227 -0.0446 0.2213 1.9264 25378TIP3 OH232707 8.327 9.173 0.923 -0.0521 0.0890 0.5824 25378TIP3 H132708 8.304 9.080 0.931 1.9333 -0.4726 0.4634 25378TIP3 H232709 8.360 9.181 0.833 -0.6714 1.0326 0.4372 25379TIP3 OH232710 5.981 3.620 9.506 0.0149 -0.0533 -0.4999 25379TIP3 H132711 5.966 3.563 9.431 -0.1578 1.4555 -1.6608 25379TIP3 H232712 5.973 3.709 9.471 -0.6772 0.7048 1.4219 25380TIP3 OH232713 1.604 10.203 9.867 0.5811 -0.0650 -0.3467 25380TIP3 H132714 1.530 10.263 9.879 -0.2091 -1.1648 0.5529 25380TIP3 H232715 1.616 10.197 9.772 1.0366 1.9079 -0.4469 25381TIP3 OH232716 7.722 5.106 1.419 0.4000 -0.0988 -0.0138 25381TIP3 H132717 7.627 5.119 1.418 0.6208 1.8950 0.5479 25381TIP3 H232718 7.750 5.119 1.328 0.1244 -1.0774 -0.2551 25382TIP3 OH232719 11.016 0.953 11.287 0.2029 -0.5824 0.0562 25382TIP3 H132720 11.015 0.895 11.211 0.2687 -0.4269 -0.0635 25382TIP3 H232721 11.099 0.934 11.331 -0.3500 -1.4978 0.7292 25383TIP3 OH232722 10.951 8.391 2.223 0.2527 0.9872 -0.0557 25383TIP3 H132723 10.954 8.472 2.273 -0.8598 0.7967 0.3363 25383TIP3 H232724 11.017 8.335 2.265 0.7774 1.5499 -0.1087 25384TIP3 OH232725 3.802 4.028 12.794 -0.0132 0.2133 -0.3751 25384TIP3 H132726 3.720 3.979 12.803 -0.1330 0.3766 -0.5922 25384TIP3 H232727 3.786 4.088 12.722 0.7200 -0.5987 -1.2309 25385TIP3 OH232728 6.060 10.973 10.278 0.0129 -0.2305 -0.5021 25385TIP3 H132729 5.975 11.017 10.284 -0.5976 -0.9890 -2.7028 25385TIP3 H232730 6.055 10.902 10.342 -0.8938 -0.0639 -0.3754 25386TIP3 OH232731 9.474 1.259 2.949 -0.5357 1.0857 0.3366 25386TIP3 H132732 9.419 1.312 2.891 -2.1855 0.0240 0.8510 25386TIP3 H232733 9.470 1.171 2.913 -0.2356 0.7343 1.1397 25387TIP3 OH232734 10.120 5.029 9.228 -0.4061 0.5794 0.4195 25387TIP3 H132735 10.162 5.044 9.313 -1.2883 -1.1377 1.2060 25387TIP3 H232736 10.026 5.032 9.247 -0.6156 1.0567 -0.6735 25388TIP3 OH232737 1.339 5.117 9.967 -0.0201 -0.3943 -0.1077 25388TIP3 H132738 1.414 5.104 10.026 -1.4776 -0.1484 1.9179 25388TIP3 H232739 1.369 5.182 9.904 1.3917 -0.0904 0.8185 25389TIP3 OH232740 9.758 1.029 2.218 -0.0135 -0.3647 -0.0931 25389TIP3 H132741 9.781 0.939 2.195 -0.9094 -0.5316 -0.3592 25389TIP3 H232742 9.713 1.022 2.302 0.3819 -0.1073 0.1410 25390TIP3 OH232743 4.189 11.492 8.872 0.0263 0.1891 0.2719 25390TIP3 H132744 4.138 11.447 8.940 2.1647 -1.0100 1.1792 25390TIP3 H232745 4.177 11.440 8.793 1.3664 -1.2806 0.9791 25391TIP3 OH232746 4.561 1.673 3.727 -0.3031 -0.4962 -0.1465 25391TIP3 H132747 4.573 1.668 3.822 0.4833 -1.5352 -0.2770 25391TIP3 H232748 4.619 1.745 3.700 1.3033 -1.7091 -0.0817 25392TIP3 OH232749 0.261 5.030 11.387 0.2863 0.1433 0.2521 25392TIP3 H132750 0.311 4.971 11.330 0.4728 0.6126 -0.0733 25392TIP3 H232751 0.312 5.034 11.468 0.6420 0.4095 0.0184 25393TIP3 OH232752 7.919 3.351 11.222 0.0218 -0.5796 0.1477 25393TIP3 H132753 7.956 3.303 11.296 2.0698 -1.2331 -1.2158 25393TIP3 H232754 7.974 3.429 11.213 0.9937 -1.4052 -1.7254 25394TIP3 OH232755 4.917 1.216 3.246 0.4445 -0.0051 -1.5096 25394TIP3 H132756 4.891 1.299 3.286 0.2493 -0.7108 -0.0706 25394TIP3 H232757 4.833 1.173 3.225 0.5402 0.0398 -1.9922 25395TIP3 OH232758 4.733 10.620 1.667 0.2543 0.3021 -0.3035 25395TIP3 H132759 4.723 10.582 1.580 -0.8829 -0.0244 -0.0561 25395TIP3 H232760 4.827 10.630 1.679 0.6240 -2.3342 -0.4401 25396TIP3 OH232761 7.714 11.892 0.602 -0.2724 0.4797 -0.9930 25396TIP3 H132762 7.704 11.801 0.574 1.3237 0.5817 -2.0110 25396TIP3 H232763 7.636 11.935 0.568 -1.8538 -0.7479 0.8367 25397TIP3 OH232764 11.219 0.078 11.576 -0.1698 -0.4142 -0.0622 25397TIP3 H132765 11.207 0.158 11.626 -2.3869 1.4632 -3.2201 25397TIP3 H232766 11.156 0.016 11.613 -0.4125 0.2481 0.6428 25398TIP3 OH232767 1.071 11.064 9.226 0.5035 -0.6586 0.0669 25398TIP3 H132768 1.017 10.986 9.239 1.0670 -1.4029 -1.7349 25398TIP3 H232769 1.009 11.137 9.231 -0.2010 -1.2826 0.7520 25399TIP3 OH232770 3.186 0.486 0.611 0.4937 0.7597 0.1530 25399TIP3 H132771 3.254 0.423 0.636 -0.8615 -1.0198 -0.4482 25399TIP3 H232772 3.120 0.478 0.680 -0.5522 0.1298 -0.8947 25400TIP3 OH232773 7.728 2.537 9.197 -0.5459 0.3117 0.3048 25400TIP3 H132774 7.744 2.606 9.133 -0.6421 0.2682 0.2335 25400TIP3 H232775 7.785 2.465 9.170 1.1851 1.1341 1.6255 25401TIP3 OH232776 11.803 3.702 9.219 -0.2279 -0.1571 -0.0195 25401TIP3 H132777 11.846 3.617 9.230 0.6084 0.4892 2.4147 25401TIP3 H232778 11.721 3.693 9.269 -0.0315 0.5267 0.4277 25402TIP3 OH232779 3.493 1.377 0.226 0.1223 0.4787 0.3467 25402TIP3 H132780 3.582 1.371 0.260 1.0994 0.1433 -2.0584 25402TIP3 H232781 3.488 1.463 0.185 -0.1003 -0.0922 -0.8891 25403TIP3 OH232782 9.635 5.186 12.395 0.2362 -0.0383 0.9339 25403TIP3 H132783 9.650 5.099 12.358 0.3297 1.1447 -2.1682 25403TIP3 H232784 9.717 5.233 12.378 -0.8222 1.4708 -0.2360 25404TIP3 OH232785 2.421 0.157 2.879 -0.0249 -0.2222 -0.1614 25404TIP3 H132786 2.353 0.219 2.853 -1.2683 -1.5917 -0.2930 25404TIP3 H232787 2.465 0.198 2.954 0.5480 1.7036 -1.4769 25405TIP3 OH232788 2.338 8.757 4.185 -0.2053 -0.5657 -0.5491 25405TIP3 H132789 2.372 8.811 4.257 0.9751 -2.3560 0.3061 25405TIP3 H232790 2.342 8.815 4.109 -2.3669 1.6975 0.9005 25406TIP3 OH232791 10.616 11.064 2.924 -0.2237 0.4198 0.0792 25406TIP3 H132792 10.632 11.146 2.972 2.2998 0.5964 -0.9510 25406TIP3 H232793 10.557 11.090 2.853 1.3602 1.6302 -0.8600 25407TIP3 OH232794 3.703 5.187 11.210 0.2969 -0.7927 0.1046 25407TIP3 H132795 3.680 5.233 11.290 0.6524 0.3662 -0.4266 25407TIP3 H232796 3.621 5.153 11.176 0.1280 -1.1676 0.8765 25408TIP3 OH232797 9.576 6.699 0.706 0.2530 -0.2451 0.0878 25408TIP3 H132798 9.621 6.782 0.686 -2.0447 0.7501 -1.3678 25408TIP3 H232799 9.565 6.657 0.620 -1.6388 -0.3936 0.3771 25409TIP3 OH232800 6.108 5.956 1.764 -0.0808 -0.0521 -0.2099 25409TIP3 H132801 6.072 6.045 1.764 1.1277 0.4629 -1.1468 25409TIP3 H232802 6.031 5.899 1.772 -0.8871 1.0633 0.2389 25410TIP3 OH232803 1.307 11.141 4.402 0.2516 0.4566 0.0534 25410TIP3 H132804 1.367 11.075 4.366 -0.6202 0.7703 -2.1600 25410TIP3 H232805 1.342 11.224 4.371 -1.3567 0.6363 -1.4899 25411TIP3 OH232806 1.495 9.052 0.165 0.2000 -0.0982 0.5947 25411TIP3 H132807 1.512 9.059 0.259 -0.4636 0.2864 0.6895 25411TIP3 H232808 1.437 9.125 0.145 -0.2119 -0.5739 0.0159 25412TIP3 OH232809 7.754 10.825 3.609 -0.0393 0.3566 0.4547 25412TIP3 H132810 7.659 10.837 3.612 -0.0522 0.8892 -1.1846 25412TIP3 H232811 7.790 10.906 3.646 -0.2363 1.2796 -1.2657 25413TIP3 OH232812 6.121 4.112 12.245 -0.4036 0.1357 -0.7395 25413TIP3 H132813 6.096 4.094 12.336 -0.2964 -0.1350 -0.7617 25413TIP3 H232814 6.115 4.207 12.237 -0.3438 0.1679 -0.4266 25414TIP3 OH232815 1.736 11.122 11.842 -0.4334 -0.4553 -0.0377 25414TIP3 H132816 1.649 11.153 11.819 -0.0307 -0.1722 -1.2464 25414TIP3 H232817 1.781 11.199 11.875 -0.5717 -0.5615 0.4067 25415TIP3 OH232818 3.667 0.080 8.244 0.6549 -0.0790 0.3535 25415TIP3 H132819 3.705 0.143 8.305 1.9186 0.8966 -1.3403 25415TIP3 H232820 3.724 0.004 8.250 0.2116 -0.3578 1.0716 25416TIP3 OH232821 4.619 5.514 12.675 -0.3136 0.0542 0.5259 25416TIP3 H132822 4.639 5.581 12.609 -1.0855 -1.0575 -0.9081 25416TIP3 H232823 4.698 5.508 12.728 0.8282 0.1609 -1.0708 25417TIP3 OH232824 3.608 11.226 4.306 0.0678 0.0414 0.0785 25417TIP3 H132825 3.697 11.223 4.341 0.2181 -2.1292 -0.3413 25417TIP3 H232826 3.552 11.210 4.382 0.1112 0.1858 0.1407 25418TIP3 OH232827 3.585 0.774 0.868 -0.4086 0.6388 -0.0601 25418TIP3 H132828 3.663 0.729 0.899 -1.3475 -1.0954 -0.0844 25418TIP3 H232829 3.615 0.822 0.790 0.3309 -1.3175 -1.0534 25419TIP3 OH232830 5.793 1.385 8.678 0.1331 -0.5576 0.3545 25419TIP3 H132831 5.825 1.315 8.735 0.3440 -1.5238 -0.9092 25419TIP3 H232832 5.872 1.418 8.634 -0.1557 -0.5798 -0.1893 25420TIP3 OH232833 5.193 3.234 8.964 0.2133 0.1505 -0.7978 25420TIP3 H132834 5.175 3.172 9.035 0.3844 -1.3232 -1.9760 25420TIP3 H232835 5.281 3.210 8.934 0.1122 0.6905 -1.5446 25421TIP3 OH232836 10.066 2.655 10.479 0.1015 -0.0256 -0.2833 25421TIP3 H132837 10.159 2.677 10.471 0.0388 0.1164 -0.6350 25421TIP3 H232838 10.021 2.740 10.478 -0.0077 -0.0750 0.2274 25422TIP3 OH232839 6.092 2.611 0.416 0.0759 -0.5542 -0.0283 25422TIP3 H132840 6.157 2.544 0.440 1.4653 0.8265 0.2783 25422TIP3 H232841 6.142 2.693 0.418 -1.9543 0.7320 1.3934 25423TIP3 OH232842 0.205 4.786 9.567 -0.2490 0.2209 0.4332 25423TIP3 H132843 0.287 4.835 9.568 0.0238 -0.1717 -0.7105 25423TIP3 H232844 0.215 4.722 9.637 1.1420 -0.9005 -0.7122 25424TIP3 OH232845 9.488 5.179 2.923 -1.1811 0.5163 0.0090 25424TIP3 H132846 9.499 5.268 2.958 -0.0656 -0.2594 1.8084 25424TIP3 H232847 9.509 5.187 2.830 -0.4458 2.0300 0.2712 25425TIP3 OH232848 11.203 0.008 0.040 0.1845 0.0262 -0.7343 25425TIP3 H132849 11.192 -0.060 0.106 1.1757 0.1073 -0.4728 25425TIP3 H232850 11.271 0.064 0.075 -0.1446 0.7715 -1.2694 25426TIP3 OH232851 4.104 7.712 10.750 -0.3613 0.0785 0.2821 25426TIP3 H132852 4.181 7.736 10.802 -0.1272 -0.9378 0.4407 25426TIP3 H232853 4.138 7.697 10.662 0.2564 -3.2166 0.9145 25427TIP3 OH232854 5.589 8.222 4.405 0.4335 -0.0517 -0.0830 25427TIP3 H132855 5.496 8.227 4.425 0.3272 1.7554 -0.8258 25427TIP3 H232856 5.616 8.314 4.394 2.2494 -0.5525 -0.0877 25428TIP3 OH232857 10.656 3.802 11.286 -0.4165 -0.2834 -0.2997 25428TIP3 H132858 10.616 3.837 11.367 -0.6660 0.9254 -0.9152 25428TIP3 H232859 10.639 3.870 11.221 -1.4768 -1.8597 -1.7466 25429TIP3 OH232860 5.138 9.370 1.544 0.2154 0.1619 -0.4988 25429TIP3 H132861 5.172 9.339 1.460 1.1035 2.6118 -1.1221 25429TIP3 H232862 5.208 9.425 1.579 -0.9278 0.7710 0.9201 25430TIP3 OH232863 4.200 7.885 1.414 -0.0510 -0.3890 0.7203 25430TIP3 H132864 4.138 7.920 1.478 -2.6811 -0.4286 -1.6519 25430TIP3 H232865 4.188 7.938 1.336 2.3510 -0.9640 -0.1250 25431TIP3 OH232866 8.171 7.519 11.580 -0.0225 0.2239 -0.4434 25431TIP3 H132867 8.250 7.512 11.633 0.2932 -0.2292 -0.9626 25431TIP3 H232868 8.160 7.612 11.565 0.9849 0.2346 -1.2057 25432TIP3 OH232869 7.238 4.802 12.910 0.0498 0.2657 0.5582 25432TIP3 H132870 7.297 4.858 12.859 1.6117 -1.5697 0.2341 25432TIP3 H232871 7.189 4.753 12.844 0.2128 -0.2384 0.8007 25433TIP3 OH232872 7.221 0.288 4.190 -0.3558 0.0317 -0.4587 25433TIP3 H132873 7.184 0.305 4.276 -0.7943 -0.3414 -0.5703 25433TIP3 H232874 7.199 0.366 4.139 1.2475 0.9536 0.1829 25434TIP3 OH232875 0.608 1.555 12.680 0.6586 -0.4149 -0.3761 25434TIP3 H132876 0.611 1.647 12.706 1.1960 -0.7402 0.8043 25434TIP3 H232877 0.521 1.544 12.642 0.4058 0.4711 -0.0989 25435TIP3 OH232878 9.054 10.919 0.708 -0.2248 0.5500 0.4925 25435TIP3 H132879 9.034 10.912 0.801 -1.0077 -1.5866 0.2026 25435TIP3 H232880 8.981 10.970 0.672 -0.2482 0.8342 0.9333 25436TIP3 OH232881 3.108 5.541 10.958 0.0547 -0.3753 0.0349 25436TIP3 H132882 3.045 5.578 11.020 -0.7981 -0.7531 -0.5886 25436TIP3 H232883 3.083 5.577 10.873 -0.9211 -2.4431 -0.6233 25437TIP3 OH232884 6.244 6.349 1.042 0.8257 -0.0042 -0.0520 25437TIP3 H132885 6.258 6.331 1.135 1.8835 1.7063 0.1684 25437TIP3 H232886 6.205 6.436 1.040 -1.4505 -0.9545 -1.1568 25438TIP3 OH232887 0.066 11.564 0.048 -0.6316 0.6870 -0.3765 25438TIP3 H132888 0.018 11.647 0.057 -0.4603 1.0627 -2.4917 25438TIP3 H232889 0.137 11.584 -0.013 0.9436 -0.4225 1.0112 25439TIP3 OH232890 10.273 4.095 1.771 0.2038 0.7219 -0.2644 25439TIP3 H132891 10.323 4.042 1.833 0.1431 1.3410 0.3306 25439TIP3 H232892 10.325 4.175 1.761 -0.1065 0.8967 -0.5105 25440TIP3 OH232893 9.946 1.872 1.956 0.0828 -0.1569 0.1613 25440TIP3 H132894 9.996 1.795 1.929 -0.1952 -0.8701 1.5743 25440TIP3 H232895 9.896 1.843 2.032 -0.8656 1.1313 0.0666 25441TIP3 OH232896 8.948 6.246 12.024 -0.3049 -0.5490 -0.3213 25441TIP3 H132897 9.034 6.268 11.988 -0.2871 2.5972 1.2835 25441TIP3 H232898 8.894 6.323 12.005 -2.3897 -1.8824 -0.0734 25442TIP3 OH232899 8.859 1.044 0.355 0.4785 0.1629 0.4137 25442TIP3 H132900 8.890 1.134 0.360 1.2285 -0.0345 -0.5172 25442TIP3 H232901 8.874 1.018 0.264 -1.1176 -0.4194 0.2786 25443TIP3 OH232902 2.629 7.299 12.318 0.1781 -0.0868 0.0592 25443TIP3 H132903 2.618 7.393 12.334 0.4531 -0.4251 2.7059 25443TIP3 H232904 2.690 7.294 12.245 0.2998 1.7930 -0.0185 25444TIP3 OH232905 1.066 0.438 10.510 0.2059 0.3572 -0.2881 25444TIP3 H132906 1.065 0.369 10.577 -0.4049 0.3987 -0.2456 25444TIP3 H232907 1.159 0.450 10.490 0.4456 0.7262 0.9450 25445TIP3 OH232908 2.801 0.027 2.591 0.3899 -0.4493 -0.1152 25445TIP3 H132909 2.854 0.100 2.622 -0.4777 -0.2974 1.0771 25445TIP3 H232910 2.710 0.057 2.602 0.0304 -1.5867 0.0839 25446TIP3 OH232911 10.214 10.021 11.883 0.0080 -0.4437 0.0856 25446TIP3 H132912 10.288 10.018 11.944 -1.3811 -0.0451 1.8874 25446TIP3 H232913 10.149 9.964 11.922 0.2653 -2.9989 -2.8647 25447TIP3 OH232914 10.911 5.924 11.753 0.1356 0.1114 0.2314 25447TIP3 H132915 10.894 5.956 11.664 -0.4065 -1.0090 -0.0955 25447TIP3 H232916 10.824 5.902 11.787 0.4314 -0.3917 0.6684 25448TIP3 OH232917 10.283 3.569 0.229 0.5198 -0.1961 -0.0991 25448TIP3 H132918 10.248 3.642 0.280 -0.3036 0.7067 -1.8628 25448TIP3 H232919 10.209 3.510 0.217 0.5533 -0.1138 -0.7296 25449TIP3 OH232920 5.042 8.379 3.282 -0.1982 -0.2715 0.3274 25449TIP3 H132921 5.027 8.469 3.252 -1.5355 -0.0312 1.5993 25449TIP3 H232922 5.132 8.379 3.315 0.3729 0.1475 -1.1699 25450TIP3 OH232923 0.442 1.632 9.193 -0.4307 0.3203 0.3116 25450TIP3 H132924 0.354 1.655 9.224 -0.8272 -0.7989 0.0637 25450TIP3 H232925 0.482 1.716 9.172 -2.3650 0.7730 -2.0985 25451TIP3 OH232926 6.465 5.964 3.751 -0.0096 0.1576 -0.3805 25451TIP3 H132927 6.508 5.985 3.834 0.2813 2.1117 -0.9664 25451TIP3 H232928 6.522 6.003 3.684 -0.7554 -0.5023 -1.4340 25452TIP3 OH232929 5.901 10.958 9.631 -0.2354 0.3444 0.3080 25452TIP3 H132930 5.962 10.997 9.567 -1.3222 0.4911 -0.6788 25452TIP3 H232931 5.889 11.025 9.697 1.5074 -0.0897 1.1193 25453TIP3 OH232932 7.920 4.538 1.192 0.0641 0.0099 -0.4215 25453TIP3 H132933 7.922 4.459 1.246 -0.4910 1.1289 1.3470 25453TIP3 H232934 7.992 4.528 1.130 0.4387 -1.5450 0.2372 25454TIP3 OH232935 3.340 2.824 2.361 0.1280 0.5519 0.2603 25454TIP3 H132936 3.408 2.765 2.329 -0.7267 1.0998 -2.8693 25454TIP3 H232937 3.378 2.911 2.353 -0.8736 0.8700 -1.5905 25455TIP3 OH232938 9.830 9.823 3.126 0.0726 0.1727 -0.3337 25455TIP3 H132939 9.771 9.827 3.201 0.2923 -0.3907 -0.1269 25455TIP3 H232940 9.858 9.732 3.122 1.5929 0.6102 0.0777 25456TIP3 OH232941 8.300 5.268 4.007 0.0952 0.5285 -0.2380 25456TIP3 H132942 8.316 5.307 4.093 -0.5092 1.1851 -0.4164 25456TIP3 H232943 8.205 5.258 4.002 0.1098 0.6768 -0.9079 25457TIP3 OH232944 3.748 1.495 1.831 0.2553 -0.5879 0.3044 25457TIP3 H132945 3.787 1.431 1.771 0.7979 -1.0768 1.1601 25457TIP3 H232946 3.818 1.515 1.893 0.4841 1.7523 -0.6391 25458TIP3 OH232947 6.562 4.951 4.027 0.0913 -0.0970 -0.7202 25458TIP3 H132948 6.599 5.032 3.991 -2.0247 0.7281 -1.1863 25458TIP3 H232949 6.518 4.909 3.953 -2.6633 0.6495 0.3480 25459TIP3 OH232950 0.298 9.614 2.705 -0.4216 -0.1470 0.8398 25459TIP3 H132951 0.322 9.531 2.663 -0.1789 0.2681 0.1479 25459TIP3 H232952 0.237 9.588 2.774 -0.4051 -0.8989 0.5888 25460TIP3 OH232953 4.119 11.315 9.738 0.2234 -0.3705 -0.4758 25460TIP3 H132954 4.169 11.392 9.766 -0.2466 0.0189 -0.7002 25460TIP3 H232955 4.147 11.246 9.798 -0.9046 0.4976 1.1276 25461TIP3 OH232956 6.241 4.777 12.525 0.6796 0.1332 -0.2798 25461TIP3 H132957 6.273 4.798 12.437 -1.1083 0.3898 -0.8931 25461TIP3 H232958 6.165 4.833 12.538 0.6177 -0.2611 1.2388 25462TIP3 OH232959 5.495 8.939 11.628 -0.1334 0.0711 -0.1831 25462TIP3 H132960 5.530 8.858 11.593 -1.7409 -1.2791 1.1615 25462TIP3 H232961 5.452 8.981 11.554 -0.8571 -1.2275 -0.5296 25463TIP3 OH232962 9.755 6.757 3.425 0.0520 0.4444 -0.9263 25463TIP3 H132963 9.834 6.720 3.462 1.3104 1.5807 -2.3505 25463TIP3 H232964 9.744 6.841 3.471 -0.7654 -0.0255 -0.2252 25464TIP3 OH232965 0.910 8.770 11.150 0.2968 0.8773 0.9622 25464TIP3 H132966 0.961 8.843 11.114 -0.8003 0.7140 -1.0890 25464TIP3 H232967 0.960 8.741 11.226 1.4613 2.8905 1.0362 25465TIP3 OH232968 7.747 3.761 9.047 -0.1991 -0.0785 -0.1402 25465TIP3 H132969 7.663 3.738 9.007 0.0752 0.1832 -0.8685 25465TIP3 H232970 7.805 3.688 9.023 0.0381 0.2121 -0.4535 25466TIP3 OH232971 7.148 4.801 3.459 -0.0206 0.7253 -0.5586 25466TIP3 H132972 7.161 4.813 3.553 -1.1642 -0.3126 -0.2385 25466TIP3 H232973 7.059 4.831 3.443 -0.4677 -0.7486 -0.9622 25467TIP3 OH232974 10.770 11.713 2.472 -0.5458 0.3087 -0.1558 25467TIP3 H132975 10.863 11.728 2.489 -0.5832 1.4870 -0.8617 25467TIP3 H232976 10.726 11.738 2.553 -0.5132 3.3877 -0.9625 25468TIP3 OH232977 6.304 0.181 8.052 0.2428 0.1238 -0.6139 25468TIP3 H132978 6.244 0.124 8.101 -0.4964 1.6800 0.3959 25468TIP3 H232979 6.369 0.122 8.015 -1.7777 -1.6252 -1.5635 25469TIP3 OH232980 0.581 2.997 0.492 0.4060 -0.0850 0.1109 25469TIP3 H132981 0.597 2.914 0.536 -1.1675 -0.5794 -0.1825 25469TIP3 H232982 0.666 3.023 0.457 0.8633 -1.7519 -0.0937 25470TIP3 OH232983 9.749 2.281 1.733 0.6402 0.6248 0.1952 25470TIP3 H132984 9.832 2.255 1.773 -0.0259 -1.0222 0.5672 25470TIP3 H232985 9.727 2.363 1.777 2.2199 1.2818 -0.1596 25471TIP3 OH232986 10.745 11.558 12.897 -0.6475 0.8358 -1.0578 25471TIP3 H132987 10.792 11.475 12.911 -0.0755 1.2895 -0.2307 25471TIP3 H232988 10.658 11.531 12.869 -0.9637 -0.0886 0.6853 25472TIP3 OH232989 6.736 10.048 1.289 0.3958 -0.0244 -0.0877 25472TIP3 H132990 6.826 10.016 1.283 1.3458 2.5044 -0.7247 25472TIP3 H232991 6.721 10.061 1.382 -0.3800 -3.0126 0.3052 25473TIP3 OH232992 10.548 8.449 4.910 0.2157 0.4852 0.5745 25473TIP3 H132993 10.474 8.402 4.872 1.7387 -1.7345 0.1475 25473TIP3 H232994 10.509 8.527 4.950 -2.2501 -0.3125 -0.0890 25474TIP3 OH232995 4.862 10.468 8.256 -0.2145 0.0971 0.3067 25474TIP3 H132996 4.830 10.412 8.327 -0.7089 0.7208 0.5787 25474TIP3 H232997 4.856 10.413 8.178 -0.8874 -0.1687 0.5394 25475TIP3 OH232998 4.731 6.382 3.926 -0.4690 -0.1797 0.4032 25475TIP3 H132999 4.776 6.459 3.962 -1.2415 0.1247 0.7345 25475TIP3 H233000 4.759 6.379 3.834 1.2958 -0.7877 0.9074 25476TIP3 OH233001 8.969 8.935 10.845 0.6004 -0.2261 0.2209 25476TIP3 H133002 9.033 8.972 10.784 0.7706 0.6991 0.9183 25476TIP3 H233003 8.898 9.000 10.848 0.2965 -0.5646 0.5190 25477TIP3 OH233004 4.952 4.969 12.978 -0.1740 0.1736 -0.6199 25477TIP3 H133005 5.010 4.971 12.902 -1.3231 -0.4167 -1.5330 25477TIP3 H233006 4.893 5.044 12.966 2.0283 2.5002 1.7075 25478TIP3 OH233007 5.351 2.729 13.000 0.2269 0.1660 -0.8083 25478TIP3 H133008 5.263 2.714 12.965 -1.5122 -0.5511 3.2478 25478TIP3 H233009 5.345 2.814 13.043 0.9858 -0.5022 0.6980 25479TIP3 OH233010 9.812 2.423 12.582 -0.0661 0.1076 0.5576 25479TIP3 H133011 9.792 2.438 12.674 0.7645 -0.2189 0.8065 25479TIP3 H233012 9.740 2.370 12.549 0.2833 -0.9066 1.3723 25480TIP3 OH233013 2.752 8.944 9.728 0.7546 0.4659 0.0442 25480TIP3 H133014 2.658 8.937 9.712 0.3654 0.3383 2.0692 25480TIP3 H233015 2.771 8.873 9.790 1.8777 1.3709 0.7919 25481TIP3 OH233016 4.611 10.686 3.250 0.1497 0.5404 0.1306 25481TIP3 H133017 4.645 10.762 3.297 -0.9316 1.3641 -0.3797 25481TIP3 H233018 4.689 10.641 3.218 0.8080 1.3684 0.5384 25482TIP3 OH233019 8.544 8.576 2.475 -0.2310 -0.2412 -0.3265 25482TIP3 H133020 8.497 8.659 2.487 -0.9263 -0.7175 0.3252 25482TIP3 H233021 8.489 8.511 2.519 0.6174 -0.9510 -0.2980 25483TIP3 OH233022 6.307 8.283 3.516 0.1793 0.5177 0.1096 25483TIP3 H133023 6.307 8.297 3.611 1.9295 1.3353 0.0289 25483TIP3 H233024 6.215 8.266 3.495 -0.4357 1.4287 1.7931 25484TIP3 OH233025 8.327 5.908 0.256 0.8162 0.1375 0.3645 25484TIP3 H133026 8.368 5.959 0.326 0.5741 -1.4580 1.7260 25484TIP3 H233027 8.317 5.820 0.292 -3.3837 0.2451 0.0120 25485TIP3 OH233028 8.568 8.346 1.740 0.0773 0.5789 -0.1579 25485TIP3 H133029 8.490 8.399 1.729 0.1063 0.4861 -0.8551 25485TIP3 H233030 8.597 8.326 1.651 0.1710 -0.4520 0.0854 25486TIP3 OH233031 9.996 0.678 10.499 0.2873 -0.4012 0.2361 25486TIP3 H133032 10.049 0.619 10.445 -0.1442 -1.2395 0.7052 25486TIP3 H233033 10.057 0.747 10.526 0.8025 -0.6270 -0.3374 25487TIP3 OH233034 0.554 9.927 12.205 -0.0961 0.1356 0.0027 25487TIP3 H133035 0.475 9.879 12.226 0.7388 -1.4811 -0.3898 25487TIP3 H233036 0.529 10.019 12.213 -2.2757 -0.2942 -1.0543 25488TIP3 OH233037 3.409 1.872 2.795 0.5806 0.1625 0.1098 25488TIP3 H133038 3.413 1.858 2.701 0.1305 2.7306 -0.3621 25488TIP3 H233039 3.327 1.829 2.822 -0.2141 0.9244 -1.0072 25489TIP3 OH233040 5.170 0.466 8.100 -0.0437 0.0105 0.3031 25489TIP3 H133041 5.094 0.417 8.132 0.0789 0.4996 1.4149 25489TIP3 H233042 5.166 0.549 8.147 0.0672 0.8508 -1.1355 25490TIP3 OH233043 7.461 10.712 12.120 0.2811 0.2498 -0.8014 25490TIP3 H133044 7.466 10.806 12.133 -0.4591 0.1752 0.1482 25490TIP3 H233045 7.529 10.677 12.177 2.6106 0.3142 -3.3263 25491TIP3 OH233046 0.473 9.123 2.534 -0.1242 0.3815 0.0904 25491TIP3 H133047 0.517 9.129 2.619 2.2210 -0.5277 -0.9573 25491TIP3 H233048 0.523 9.056 2.486 -1.5005 0.7083 -1.9161 25492TIP3 OH233049 8.479 0.163 0.632 0.7998 -0.2231 -0.0303 25492TIP3 H133050 8.414 0.204 0.688 0.3770 0.1699 -0.7880 25492TIP3 H233051 8.514 0.234 0.579 0.2543 -0.7718 -1.1698 25493TIP3 OH233052 11.660 2.876 8.618 -0.4592 0.2588 -0.3204 25493TIP3 H133053 11.610 2.829 8.685 0.8977 -0.3233 0.3274 25493TIP3 H233054 11.609 2.955 8.601 -2.0725 -0.7475 -0.3860 25494TIP3 OH233055 3.182 8.290 12.704 -0.0021 0.5609 -0.5882 25494TIP3 H133056 3.106 8.343 12.728 0.0970 0.8898 -0.9830 25494TIP3 H233057 3.230 8.278 12.786 -1.3559 -1.1099 0.0058 25495TIP3 OH233058 5.018 9.502 11.257 0.0405 -0.1291 0.3991 25495TIP3 H133059 4.963 9.579 11.245 -1.0598 -1.1089 -1.4034 25495TIP3 H233060 4.994 9.468 11.343 -0.9878 0.3983 0.3333 25496TIP3 OH233061 10.563 8.863 12.907 -0.0344 0.5219 -0.3330 25496TIP3 H133062 10.608 8.889 12.826 0.2942 -0.1991 -0.3893 25496TIP3 H233063 10.471 8.854 12.882 0.1032 0.0684 -0.6852 25497TIP3 OH233064 6.678 9.269 10.620 0.2695 -0.1050 -0.0684 25497TIP3 H133065 6.661 9.176 10.607 2.8501 -0.3957 -2.1387 25497TIP3 H233066 6.619 9.294 10.691 1.4227 -3.9173 2.5187 25498TIP3 OH233067 7.463 10.445 8.759 0.7406 -0.3675 0.6686 25498TIP3 H133068 7.459 10.390 8.681 -1.3681 -0.9232 1.0965 25498TIP3 H233069 7.455 10.534 8.727 -3.1641 -0.6682 0.2560 25499TIP3 OH233070 9.375 0.698 0.563 -0.4774 0.7890 0.2728 25499TIP3 H133071 9.432 0.623 0.577 -0.7198 0.8535 1.7372 25499TIP3 H233072 9.295 0.677 0.610 -0.8119 1.6605 0.1115 25500TIP3 OH233073 9.854 8.837 10.738 0.0682 -0.3188 0.1321 25500TIP3 H133074 9.871 8.761 10.683 0.2086 -0.4425 0.3487 25500TIP3 H233075 9.877 8.912 10.682 -1.9247 -0.3240 -0.8069 25501TIP3 OH233076 0.690 8.432 3.664 0.5830 -0.5809 0.3859 25501TIP3 H133077 0.645 8.409 3.745 -0.5782 -0.0657 -0.0714 25501TIP3 H233078 0.659 8.521 3.644 1.0891 -0.5779 -0.4456 25502TIP3 OH233079 0.350 3.072 0.969 -0.0835 -0.2377 0.0474 25502TIP3 H133080 0.272 3.121 0.943 0.0017 -1.1808 -2.2308 25502TIP3 H233081 0.343 2.989 0.920 2.3070 -0.3678 -0.1880 25503TIP3 OH233082 0.363 11.582 9.014 -0.2211 -0.2118 -0.3978 25503TIP3 H133083 0.305 11.529 9.068 -1.0185 -0.6588 -1.6492 25503TIP3 H233084 0.337 11.563 8.924 1.9486 -0.5200 -1.0315 25504TIP3 OH233085 10.374 3.969 12.022 -0.3817 -0.0497 -0.4395 25504TIP3 H133086 10.329 4.052 12.036 1.6044 1.0841 -0.5116 25504TIP3 H233087 10.385 3.932 12.109 -0.7669 0.0263 -0.3573 25505TIP3 OH233088 9.036 5.690 4.106 0.5113 0.4571 -0.0042 25505TIP3 H133089 9.093 5.709 4.180 0.0476 -1.4032 0.9048 25505TIP3 H233090 8.952 5.667 4.146 0.2018 -0.4247 -1.0905 25506TIP3 OH233091 11.181 5.189 10.869 -0.9687 0.7435 0.3734 25506TIP3 H133092 11.228 5.113 10.902 -1.8225 0.3265 0.6653 25506TIP3 H233093 11.135 5.157 10.791 0.6971 1.6139 -1.0206 25507TIP3 OH233094 1.767 10.924 2.013 0.1771 0.4980 0.1203 25507TIP3 H133095 1.811 10.917 2.097 0.5210 -0.2864 -0.1160 25507TIP3 H233096 1.802 10.852 1.961 -2.1753 -0.8637 0.2950 25508TIP3 OH233097 11.909 10.693 -0.012 -0.3637 -0.2610 0.6021 25508TIP3 H133098 11.852 10.763 -0.043 -1.6697 -1.9435 -0.9572 25508TIP3 H233099 11.870 10.666 0.071 0.4764 1.1577 1.5142 25509TIP3 OH233100 3.481 9.586 11.417 -0.2704 1.0028 0.4781 25509TIP3 H133101 3.386 9.601 11.416 -0.0111 3.0043 1.1467 25509TIP3 H233102 3.515 9.656 11.472 1.3312 -1.6003 3.0701 25510TIP3 OH233103 6.672 2.610 1.224 0.1377 0.0402 0.2414 25510TIP3 H133104 6.674 2.617 1.319 -0.9800 0.0917 0.2693 25510TIP3 H233105 6.716 2.527 1.205 -1.9493 -1.2914 0.9828 25511TIP3 OH233106 8.308 8.939 9.443 -0.5750 -0.1772 0.1121 25511TIP3 H133107 8.321 8.877 9.515 0.7499 -1.0721 -0.8244 25511TIP3 H233108 8.234 8.992 9.469 -0.1371 -0.4855 2.1171 25512TIP3 OH233109 7.166 0.630 4.245 0.4028 -0.5362 0.4231 25512TIP3 H133110 7.179 0.616 4.339 -0.1214 -2.0745 0.2844 25512TIP3 H233111 7.097 0.696 4.240 1.4847 0.6904 1.1069 25513TIP3 OH233112 0.958 10.851 3.433 0.3134 0.2800 0.2866 25513TIP3 H133113 0.941 10.816 3.346 -0.7151 -0.0656 0.6112 25513TIP3 H233114 0.921 10.939 3.432 1.2941 0.6979 0.0341 25514TIP3 OH233115 7.403 8.012 4.310 0.0627 -0.5527 -0.4899 25514TIP3 H133116 7.402 8.069 4.387 -0.5433 0.0261 -0.9163 25514TIP3 H233117 7.354 7.934 4.337 -1.8777 0.4590 -0.8643 25515TIP3 OH233118 6.734 5.258 10.556 0.6338 0.3325 0.4083 25515TIP3 H133119 6.738 5.165 10.575 1.3314 0.5067 1.1715 25515TIP3 H233120 6.678 5.295 10.625 -0.1538 0.4021 -0.2501 25516TIP3 OH233121 1.133 6.931 3.005 0.1149 0.2833 -0.3255 25516TIP3 H133122 1.178 6.920 3.089 -1.8886 -1.1405 0.6479 25516TIP3 H233123 1.040 6.933 3.028 -0.4849 -0.0402 -2.4971 25517TIP3 OH233124 1.506 2.139 2.074 0.6445 0.1881 -0.1157 25517TIP3 H133125 1.546 2.083 2.008 -0.2422 1.3440 -1.6957 25517TIP3 H233126 1.412 2.123 2.066 0.5084 0.4758 0.7533 25518TIP3 OH233127 3.838 5.177 0.989 0.0086 0.1747 -0.6331 25518TIP3 H133128 3.748 5.155 0.967 -1.7227 2.1634 3.3353 25518TIP3 H233129 3.839 5.273 0.991 2.1956 0.2005 -0.4908 25519TIP3 OH233130 4.633 5.453 0.320 0.1032 -0.5160 -0.3303 25519TIP3 H133131 4.627 5.411 0.406 1.7570 0.5342 0.3387 25519TIP3 H233132 4.576 5.529 0.326 -0.0756 -0.6503 -0.3048 25520TIP3 OH233133 8.456 5.200 3.787 -0.2417 -0.1896 -0.1302 25520TIP3 H133134 8.379 5.233 3.833 0.2925 1.4862 -0.3504 25520TIP3 H233135 8.529 5.248 3.827 0.6079 -1.2178 -0.4097 25521TIP3 OH233136 7.874 6.209 11.071 0.3428 0.1266 -0.2346 25521TIP3 H133137 7.957 6.207 11.022 1.7502 -0.4362 2.0321 25521TIP3 H233138 7.818 6.147 11.024 2.5301 -2.4075 0.2179 25522TIP3 OH233139 6.549 4.248 10.851 -0.3278 0.7544 0.0953 25522TIP3 H133140 6.597 4.214 10.775 -0.6492 -0.0239 0.2328 25522TIP3 H233141 6.518 4.334 10.822 -1.2180 0.1023 -1.0018 25523TIP3 OH233142 4.145 11.308 2.860 0.4548 -0.3166 -0.2664 25523TIP3 H133143 4.215 11.330 2.922 0.9569 -2.1438 -0.1174 25523TIP3 H233144 4.191 11.288 2.778 -0.0061 -0.2407 -0.5442 25524TIP3 OH233145 5.770 7.806 12.110 0.2886 -0.2989 0.0709 25524TIP3 H133146 5.676 7.817 12.101 0.3720 1.2676 0.7709 25524TIP3 H233147 5.808 7.868 12.049 0.8118 1.6041 2.1742 25525TIP3 OH233148 6.199 0.918 11.530 0.4251 -0.7108 -0.4060 25525TIP3 H133149 6.207 0.957 11.443 1.1882 -0.1901 -0.1136 25525TIP3 H233150 6.223 0.826 11.518 -0.8752 -1.0019 -1.0001 25526TIP3 OH233151 5.246 5.122 8.989 0.3034 -0.2014 -0.0537 25526TIP3 H133152 5.280 5.138 8.901 0.4068 0.2033 0.0576 25526TIP3 H233153 5.251 5.207 9.032 0.6687 -0.4965 0.4898 25527TIP3 OH233154 9.111 1.789 4.408 -0.1286 -0.0064 -0.3347 25527TIP3 H133155 9.171 1.738 4.462 -2.4216 -1.2129 1.2679 25527TIP3 H233156 9.121 1.879 4.439 -0.7238 -0.5410 1.5182 25528TIP3 OH233157 2.642 10.596 5.061 -0.2766 -0.4429 0.1455 25528TIP3 H133158 2.697 10.533 5.014 -0.2773 0.3052 -0.8787 25528TIP3 H233159 2.704 10.652 5.108 -0.0542 0.9045 -1.6360 25529TIP3 OH233160 0.015 8.608 2.095 0.6437 0.5596 -0.0897 25529TIP3 H133161 0.060 8.693 2.093 0.5071 0.6338 -0.0655 25529TIP3 H233162 0.038 8.571 2.180 -1.4059 1.7465 1.0732 25530TIP3 OH233163 7.240 4.132 9.078 0.4511 0.2428 -0.2681 25530TIP3 H133164 7.179 4.167 9.143 1.0645 -1.4406 1.2705 25530TIP3 H233165 7.191 4.064 9.033 0.9075 -0.5652 0.4271 25531TIP3 OH233166 5.247 10.207 3.942 -0.4007 0.4180 -0.4982 25531TIP3 H133167 5.199 10.208 4.025 -0.6563 4.0143 -0.5384 25531TIP3 H233168 5.288 10.121 3.939 -2.5076 -0.8101 2.0772 25532TIP3 OH233169 11.639 6.668 11.693 0.2010 0.8387 -0.3823 25532TIP3 H133170 11.658 6.750 11.740 0.8289 -0.7307 2.3417 25532TIP3 H233171 11.556 6.638 11.730 -0.2996 0.4632 -1.7516 25533TIP3 OH233172 3.013 3.494 12.709 0.3441 -0.0758 -0.3139 25533TIP3 H133173 3.063 3.555 12.655 0.0027 0.4163 -0.0771 25533TIP3 H233174 2.979 3.429 12.647 -1.0335 1.1407 -0.8741 25534TIP3 OH233175 0.055 9.926 9.818 0.1528 -0.5076 0.6649 25534TIP3 H133176 -0.003 9.914 9.893 -0.9906 -0.2202 -0.1437 25534TIP3 H233177 0.015 9.877 9.747 1.5954 -1.3652 0.3941 25535TIP3 OH233178 8.895 1.893 11.005 -0.0652 -0.0024 0.5249 25535TIP3 H133179 8.961 1.831 11.034 0.0663 -0.1066 0.0138 25535TIP3 H233180 8.889 1.957 11.076 -0.4149 -0.7534 1.1899 25536TIP3 OH233181 4.201 11.391 11.720 0.2998 -0.2288 -0.1255 25536TIP3 H133182 4.294 11.371 11.709 0.1921 -0.8901 0.1583 25536TIP3 H233183 4.156 11.308 11.706 -0.1219 -0.3086 1.5189 25537TIP3 OH233184 5.716 5.660 0.496 0.1755 0.7802 0.0195 25537TIP3 H133185 5.756 5.613 0.570 0.2992 2.5817 1.1465 25537TIP3 H233186 5.693 5.590 0.434 1.2653 -0.6774 1.1568 25538TIP3 OH233187 5.727 11.498 4.315 0.1200 0.4811 -0.3680 25538TIP3 H133188 5.784 11.560 4.360 -3.8276 3.4257 1.0754 25538TIP3 H233189 5.706 11.541 4.232 -1.0865 0.1937 -0.2342 25539TIP3 OH233190 1.362 6.720 8.609 0.2204 0.3639 0.0270 25539TIP3 H133191 1.408 6.801 8.587 -0.7798 0.8949 -0.1846 25539TIP3 H233192 1.385 6.660 8.538 0.1546 0.7975 -0.3671 25540TIP3 OH233193 5.709 2.662 1.458 -0.5081 -0.0661 0.6009 25540TIP3 H133194 5.709 2.684 1.365 0.0466 -0.2505 0.5502 25540TIP3 H233195 5.770 2.724 1.498 -1.4755 0.6419 1.0107 25541TIP3 OH233196 2.898 5.398 10.548 -0.2013 0.5494 -0.2255 25541TIP3 H133197 2.818 5.384 10.599 -0.3432 0.9033 -0.3474 25541TIP3 H233198 2.869 5.388 10.457 -0.3017 1.5942 -0.3176 25542TIP3 OH233199 7.357 4.461 12.760 0.3692 -0.1994 -0.2615 25542TIP3 H133200 7.274 4.495 12.793 0.9205 0.1770 0.8220 25542TIP3 H233201 7.368 4.503 12.675 0.6668 1.8385 0.7157 25543TIP3 OH233202 4.411 7.912 8.194 -0.0856 0.1272 -0.0495 25543TIP3 H133203 4.440 7.887 8.107 -2.3151 -0.7703 -0.6113 25543TIP3 H233204 4.476 7.874 8.253 -0.0651 -1.7284 -1.1937 25544TIP3 OH233205 0.198 8.417 10.862 -0.8539 -0.1841 0.3029 25544TIP3 H133206 0.131 8.423 10.793 -1.3397 0.6079 0.8298 25544TIP3 H233207 0.270 8.369 10.821 -0.5644 1.4543 -1.2078 25545TIP3 OH233208 10.121 6.874 12.247 -0.3367 -0.6737 0.4645 25545TIP3 H133209 10.091 6.784 12.251 -0.2473 -0.7430 -0.2448 25545TIP3 H233210 10.122 6.895 12.153 0.2861 -0.1565 0.5787 25546TIP3 OH233211 6.369 9.532 2.050 0.2437 0.3382 0.3586 25546TIP3 H133212 6.366 9.452 2.103 0.0985 -0.7010 -1.1731 25546TIP3 H233213 6.296 9.522 1.989 0.2744 1.6195 0.0989 25547TIP3 OH233214 10.880 1.769 9.801 -0.1567 -0.3687 0.1650 25547TIP3 H133215 10.925 1.846 9.835 1.0453 -1.0520 0.1764 25547TIP3 H233216 10.939 1.733 9.735 -0.3362 -1.7199 0.7069 25548TIP3 OH233217 9.365 9.683 12.967 -0.3804 -0.2424 -0.5083 25548TIP3 H133218 9.402 9.598 12.944 1.7004 -0.0125 1.6315 25548TIP3 H233219 9.270 9.670 12.964 -0.1160 -2.2815 -1.3987 25549TIP3 OH233220 2.296 4.665 3.898 -0.2129 -0.1322 -0.6199 25549TIP3 H133221 2.332 4.692 3.814 -0.2479 0.4310 -0.4603 25549TIP3 H233222 2.211 4.627 3.877 0.9401 -2.5928 -1.1341 25550TIP3 OH233223 5.842 0.611 2.916 1.0168 0.3079 -0.5983 25550TIP3 H133224 5.835 0.701 2.885 0.4487 0.5168 0.0896 25550TIP3 H233225 5.791 0.560 2.853 1.1996 0.4970 -0.8974 25551TIP3 OH233226 6.705 7.858 1.551 -0.3369 -0.2278 0.1151 25551TIP3 H133227 6.623 7.893 1.516 -1.0107 -1.3950 0.4625 25551TIP3 H233228 6.772 7.921 1.525 -1.0107 -0.3179 -2.0550 25552TIP3 OH233229 10.504 8.562 1.003 0.2521 0.0036 0.0145 25552TIP3 H133230 10.590 8.543 1.040 -0.5123 -0.1662 1.7748 25552TIP3 H233231 10.507 8.521 0.916 2.4369 1.2526 -0.5910 25553TIP3 OH233232 5.794 9.032 11.018 -0.0329 -0.5334 0.0414 25553TIP3 H133233 5.798 9.000 11.108 -1.7343 0.7254 0.6190 25553TIP3 H233234 5.803 8.953 10.965 -0.4309 -1.4992 1.3502 25554TIP3 OH233235 8.022 8.602 12.213 0.4145 0.2347 -0.6940 25554TIP3 H133236 7.979 8.630 12.294 -0.6503 -0.3267 -1.0351 25554TIP3 H233237 7.965 8.533 12.179 0.8905 0.3992 -1.8713 25555TIP3 OH233238 2.204 2.061 2.557 0.0356 0.1904 0.2868 25555TIP3 H133239 2.238 2.151 2.555 -2.7712 1.3340 -0.6213 25555TIP3 H233240 2.157 2.051 2.474 -2.7340 -0.8010 1.8449 25556TIP3 OH233241 6.659 11.494 10.954 0.4210 -0.0638 0.3161 25556TIP3 H133242 6.659 11.585 10.983 0.6735 -0.5081 1.7806 25556TIP3 H233243 6.735 11.455 10.997 2.1589 -0.2793 -2.7059 25557TIP3 OH233244 3.000 11.455 9.504 0.4351 -0.3562 0.1386 25557TIP3 H133245 3.042 11.408 9.432 2.6272 -1.0657 1.7694 25557TIP3 H233246 3.062 11.524 9.528 0.9693 -1.6218 2.8287 25558TIP3 OH233247 5.964 1.609 0.712 -0.0077 -0.0610 -0.0302 25558TIP3 H133248 6.002 1.533 0.669 -1.1203 -0.8507 0.3299 25558TIP3 H233249 6.037 1.670 0.723 1.0006 -1.2495 0.0736 25559TIP3 OH233250 4.622 11.373 2.524 0.4348 -0.2030 0.1966 25559TIP3 H133251 4.654 11.315 2.593 -0.0827 -0.7684 -0.0303 25559TIP3 H233252 4.677 11.353 2.448 -0.3250 -1.0617 -0.1471 25560TIP3 OH233253 2.896 10.841 4.633 0.1748 0.0466 0.3781 25560TIP3 H133254 2.928 10.823 4.544 0.8502 1.1893 0.3735 25560TIP3 H233255 2.919 10.762 4.682 0.4614 -0.3025 -0.2940 25561TIP3 OH233256 6.797 0.824 2.410 -0.0922 -0.4420 -0.3263 25561TIP3 H133257 6.805 0.845 2.317 0.4508 -2.3955 -0.7817 25561TIP3 H233258 6.874 0.864 2.450 -0.3343 0.4227 -0.7185 25562TIP3 OH233259 8.921 8.707 1.648 -0.1501 -0.4683 0.0214 25562TIP3 H133260 8.982 8.781 1.642 2.8897 -2.6328 1.7573 25562TIP3 H233261 8.909 8.679 1.558 1.7734 -0.1581 -0.3793 25563TIP3 OH233262 3.028 8.355 2.655 0.3391 -0.3213 -0.0195 25563TIP3 H133263 3.029 8.331 2.562 -1.2668 -1.4938 0.2256 25563TIP3 H233264 3.104 8.309 2.692 -1.1295 -3.0089 -0.0869 25564TIP3 OH233265 1.982 11.619 8.488 0.2514 -0.6392 -0.0630 25564TIP3 H133266 2.033 11.554 8.439 0.3451 -0.3331 -0.3732 25564TIP3 H233267 1.920 11.567 8.539 0.0926 -0.9563 -0.5757 25565TIP3 OH233268 6.746 8.547 9.342 0.7574 -0.1238 0.6890 25565TIP3 H133269 6.724 8.583 9.256 -0.4980 1.2591 1.5363 25565TIP3 H233270 6.685 8.474 9.354 0.6415 -0.0451 0.5777 25566TIP3 OH233271 0.429 7.112 3.728 0.1650 0.3015 0.2796 25566TIP3 H133272 0.345 7.067 3.711 0.3972 0.0070 -0.1169 25566TIP3 H233273 0.412 7.167 3.805 -0.6328 0.8921 -0.3050 25567TIP3 OH233274 1.786 6.457 11.270 -0.2150 -0.0048 0.9580 25567TIP3 H133275 1.700 6.421 11.291 -0.2633 0.2746 1.2425 25567TIP3 H233276 1.836 6.450 11.351 0.0537 -0.2226 0.7774 25568TIP3 OH233277 7.013 3.129 2.541 0.2948 0.7054 0.4049 25568TIP3 H133278 6.927 3.087 2.537 0.4111 0.4088 0.9376 25568TIP3 H233279 7.039 3.122 2.633 0.5944 1.3885 0.3781 25569TIP3 OH233280 6.393 4.358 10.372 -0.2299 0.7826 -0.6136 25569TIP3 H133281 6.343 4.409 10.309 -0.2811 0.6986 -0.6416 25569TIP3 H233282 6.385 4.268 10.340 -0.2076 0.7478 -0.5191 25570TIP3 OH233283 2.027 10.457 11.668 -0.1272 0.1090 -0.4072 25570TIP3 H133284 1.945 10.506 11.657 -0.9593 -0.9338 0.7420 25570TIP3 H233285 2.022 10.389 11.601 -0.6908 -0.5373 0.2682 25571TIP3 OH233286 7.501 9.940 3.078 -0.4218 0.0154 0.3001 25571TIP3 H133287 7.459 9.958 3.162 1.6693 2.1695 1.0243 25571TIP3 H233288 7.588 9.908 3.102 -0.6526 -1.7366 -1.0990 25572TIP3 OH233289 4.343 5.696 1.977 -0.0150 -0.7711 -0.6945 25572TIP3 H133290 4.301 5.671 1.895 0.2794 -0.7959 -0.8416 25572TIP3 H233291 4.406 5.764 1.952 -1.6594 1.0553 -0.1324 25573TIP3 OH233292 7.699 0.178 10.750 0.7162 0.3811 0.5720 25573TIP3 H133293 7.632 0.158 10.816 0.7295 3.2038 1.5899 25573TIP3 H233294 7.689 0.109 10.684 -1.6525 -0.5768 1.7932 25574TIP3 OH233295 10.414 11.011 1.323 -0.4805 -0.1444 0.8872 25574TIP3 H133296 10.414 10.959 1.243 2.2897 1.0248 0.0191 25574TIP3 H233297 10.472 10.964 1.382 0.8524 1.1193 0.6329 25575TIP3 OH233298 10.589 10.269 3.476 0.1438 -0.1106 0.2046 25575TIP3 H133299 10.560 10.182 3.505 1.9368 -0.5768 0.7596 25575TIP3 H233300 10.598 10.261 3.381 0.7588 -0.6954 0.3051 25576TIP3 OH233301 7.615 1.209 11.803 -0.0488 -0.0260 -0.0411 25576TIP3 H133302 7.685 1.161 11.760 0.6373 -0.5512 1.5638 25576TIP3 H233303 7.647 1.299 11.807 0.8995 -0.3886 1.2981 25577TIP3 OH233304 10.335 6.988 0.495 0.2806 -0.3807 -0.3716 25577TIP3 H133305 10.327 7.081 0.519 1.5777 0.0477 -1.5168 25577TIP3 H233306 10.247 6.963 0.468 -0.0983 0.4913 0.0153 25578TIP3 OH233307 9.075 0.597 12.860 0.6305 -0.1092 0.0153 25578TIP3 H133308 9.013 0.534 12.897 0.4727 0.4455 0.7340 25578TIP3 H233309 9.116 0.637 12.936 -0.9014 2.2754 -0.3079 25579TIP3 OH233310 5.603 2.446 2.248 -0.0915 0.3318 -0.2991 25579TIP3 H133311 5.522 2.444 2.298 0.1378 -0.6157 0.0557 25579TIP3 H233312 5.577 2.429 2.157 -0.2300 -0.6447 -0.0877 25580TIP3 OH233313 11.489 2.278 12.508 -0.0880 -0.3805 0.4269 25580TIP3 H133314 11.464 2.363 12.474 -1.0455 -1.3505 -1.4670 25580TIP3 H233315 11.584 2.274 12.496 0.0485 0.5901 1.0492 25581TIP3 OH233316 9.508 11.011 9.170 0.4627 -0.1706 -0.1879 25581TIP3 H133317 9.432 11.063 9.197 1.3934 0.8692 0.5645 25581TIP3 H233318 9.530 11.044 9.083 0.2918 -0.1874 -0.2369 25582TIP3 OH233319 6.579 2.409 9.692 -0.0208 -0.4860 0.3996 25582TIP3 H133320 6.590 2.484 9.634 1.9972 -0.7492 0.4003 25582TIP3 H233321 6.543 2.340 9.636 0.1821 -0.1779 -0.1128 25583TIP3 OH233322 1.592 1.130 2.892 -0.5804 -0.3360 0.0173 25583TIP3 H133323 1.568 1.217 2.925 0.3054 0.8408 -2.2298 25583TIP3 H233324 1.654 1.147 2.822 0.3251 -2.8711 0.1073 25584TIP3 OH233325 4.865 6.547 0.358 0.4465 0.0943 -0.7991 25584TIP3 H133326 4.792 6.608 0.364 -0.1405 -0.5466 -1.1948 25584TIP3 H233327 4.840 6.474 0.414 0.6804 -0.2343 -1.1137 25585TIP3 OH233328 2.342 11.594 12.223 0.1541 0.4058 0.3087 25585TIP3 H133329 2.307 11.528 12.163 3.1876 -0.1239 -1.0972 25585TIP3 H233330 2.387 11.657 12.166 1.3952 1.0228 1.8858 25586TIP3 OH233331 8.485 6.289 9.520 -0.0904 0.2419 -0.6608 25586TIP3 H133332 8.499 6.383 9.505 2.3057 0.4918 2.1910 25586TIP3 H233333 8.565 6.247 9.491 -0.5376 -0.7508 -0.5151 25587TIP3 OH233334 8.885 4.445 3.525 0.2493 0.0745 -0.2926 25587TIP3 H133335 8.888 4.374 3.461 0.7133 -1.1868 1.0774 25587TIP3 H233336 8.916 4.406 3.606 1.0745 1.9979 0.3855 25588TIP3 OH233337 2.285 4.941 3.606 0.0974 -0.7480 0.4152 25588TIP3 H133338 2.203 4.905 3.571 0.5566 -1.0286 -0.3767 25588TIP3 H233339 2.307 5.012 3.546 0.4540 -0.6906 0.6141 25589TIP3 OH233340 1.863 11.306 11.524 -0.1532 -0.0736 -0.0122 25589TIP3 H133341 1.942 11.328 11.573 -0.9378 -1.3089 1.9395 25589TIP3 H233342 1.791 11.342 11.576 -0.9415 0.1343 -1.2087 25590TIP3 OH233343 6.518 3.426 1.262 -0.3551 -0.6017 -0.1368 25590TIP3 H133344 6.459 3.355 1.287 -0.2765 0.2858 2.9955 25590TIP3 H233345 6.460 3.495 1.228 -0.9512 -0.4347 1.1854 25591TIP3 OH233346 9.134 9.130 7.953 0.3389 0.2350 -0.2402 25591TIP3 H133347 9.141 9.222 7.925 1.7165 0.4850 0.7945 25591TIP3 H233348 9.103 9.136 8.044 0.1725 -0.3469 -0.2583 25592TIP3 OH233349 4.055 8.652 4.126 0.6074 0.5799 -0.1599 25592TIP3 H133350 4.083 8.743 4.134 -0.0470 0.7040 0.8368 25592TIP3 H233351 4.090 8.609 4.204 -1.1675 0.5417 0.6487 25593TIP3 OH233352 10.254 1.054 0.705 -0.5118 -1.2995 0.4420 25593TIP3 H133353 10.311 1.009 0.642 -0.2702 -1.0320 0.4702 25593TIP3 H233354 10.192 1.103 0.651 0.6174 0.1270 0.3897 25594TIP3 OH233355 0.595 8.073 8.970 -0.1550 -0.1041 0.5407 25594TIP3 H133356 0.556 8.129 9.037 1.9891 -1.2605 2.9160 25594TIP3 H233357 0.689 8.090 8.976 0.3449 -2.3275 -0.1942 25595TIP3 OH233358 6.376 9.462 12.855 -0.3221 -0.2924 -0.6722 25595TIP3 H133359 6.350 9.499 12.939 -1.3188 0.7340 -1.4087 25595TIP3 H233360 6.425 9.532 12.812 0.1663 -0.8037 -0.9738 25596TIP3 OH233361 11.034 10.564 9.204 0.1728 0.2479 -0.1442 25596TIP3 H133362 11.070 10.611 9.128 1.1488 -2.8014 -1.7128 25596TIP3 H233363 11.110 10.526 9.247 -0.5629 0.2826 1.2494 25597TIP3 OH233364 9.584 11.055 0.443 0.5822 0.2860 -0.1972 25597TIP3 H133365 9.643 10.984 0.417 1.3298 1.1112 -0.8120 25597TIP3 H233366 9.596 11.061 0.538 0.4491 -0.4616 -0.1270 25598TIP3 OH233367 5.400 0.778 3.451 0.1181 -0.0712 -0.3726 25598TIP3 H133368 5.462 0.715 3.489 -0.2719 -1.7237 -2.2528 25598TIP3 H233369 5.455 0.836 3.399 0.3221 0.0689 -0.0065 25599TIP3 OH233370 3.494 4.092 4.565 -0.4930 0.7550 -0.0836 25599TIP3 H133371 3.444 4.039 4.503 0.2623 0.5320 -0.5066 25599TIP3 H233372 3.478 4.051 4.650 0.8761 -0.7946 -0.5202 25600TIP3 OH233373 8.028 1.320 11.496 0.2721 0.6172 0.5068 25600TIP3 H133374 8.123 1.329 11.483 0.3505 1.5890 1.6019 25600TIP3 H233375 8.020 1.279 11.583 -0.3103 -0.8332 -0.1857 25601TIP3 OH233376 10.381 7.754 2.275 -0.2496 -0.0695 0.0810 25601TIP3 H133377 10.370 7.752 2.180 0.7901 1.0013 -0.0912 25601TIP3 H233378 10.464 7.708 2.291 -0.3381 -0.1074 0.4453 25602TIP3 OH233379 2.867 2.323 9.213 0.3365 0.4163 -0.2504 25602TIP3 H133380 2.811 2.267 9.267 0.4069 1.3382 0.8126 25602TIP3 H233381 2.842 2.413 9.238 1.2010 0.8518 -0.8955 25603TIP3 OH233382 8.651 3.721 9.850 0.6664 -0.0765 -0.2296 25603TIP3 H133383 8.589 3.785 9.882 0.0807 -1.3130 1.2237 25603TIP3 H233384 8.598 3.645 9.827 1.3508 -0.1266 -1.8361 25604TIP3 OH233385 4.733 1.507 12.565 0.2387 0.1468 -0.1673 25604TIP3 H133386 4.818 1.519 12.523 1.2575 -1.6210 1.2634 25604TIP3 H233387 4.728 1.579 12.628 0.2927 0.7194 -0.7985 25605TIP3 OH233388 10.424 7.917 12.752 -0.1404 0.0368 -0.3085 25605TIP3 H133389 10.428 7.895 12.845 -2.3409 -0.6459 -0.3377 25605TIP3 H233390 10.341 7.963 12.742 0.7326 1.4293 -1.7171 25606TIP3 OH233391 10.513 1.398 11.485 0.0955 0.8750 -0.0095 25606TIP3 H133392 10.485 1.478 11.439 0.2115 1.2567 0.5745 25606TIP3 H233393 10.474 1.406 11.572 0.8016 0.7011 0.3288 25607TIP3 OH233394 5.571 5.586 11.975 -0.5883 -0.4871 -0.0174 25607TIP3 H133395 5.663 5.582 11.947 -0.9145 -0.1418 -1.1927 25607TIP3 H233396 5.549 5.496 11.997 0.3859 -0.3966 1.5586 25608TIP3 OH233397 9.831 5.839 0.414 -0.3827 -0.0919 0.0285 25608TIP3 H133398 9.804 5.800 0.331 1.2762 -1.1410 -0.0755 25608TIP3 H233399 9.751 5.873 0.453 -1.5228 -1.5031 -1.0143 25609TIP3 OH233400 0.346 10.831 9.412 0.8912 0.3182 -0.3120 25609TIP3 H133401 0.400 10.777 9.354 0.0243 1.4454 -2.2888 25609TIP3 H233402 0.352 10.788 9.497 2.8211 -1.0190 -1.0456 25610TIP3 OH233403 11.437 11.190 10.754 -0.2844 -0.1078 -0.1852 25610TIP3 H133404 11.357 11.243 10.752 0.3296 1.0951 2.7604 25610TIP3 H233405 11.476 11.202 10.668 -1.6206 1.9443 -0.5651 25611TIP3 OH233406 3.009 3.600 3.747 0.4054 0.0309 -0.1438 25611TIP3 H133407 2.917 3.578 3.759 0.7839 -0.2064 3.3600 25611TIP3 H233408 3.012 3.695 3.749 0.2382 0.0328 0.1867 25612TIP3 OH233409 6.792 6.635 3.474 -0.4263 -0.2876 -0.2890 25612TIP3 H133410 6.869 6.669 3.428 -0.1610 -1.1209 -0.4812 25612TIP3 H233411 6.827 6.599 3.556 -0.7897 0.4618 0.2102 25613TIP3 OH233412 7.757 1.107 11.578 -0.1086 0.1192 0.5024 25613TIP3 H133413 7.735 1.126 11.486 0.0316 1.2368 0.6848 25613TIP3 H233414 7.841 1.061 11.572 -0.8897 -1.3133 -0.0061 25614TIP3 OH233415 2.414 6.545 0.643 -0.0353 0.0427 -0.2808 25614TIP3 H133416 2.391 6.603 0.715 3.8306 0.3908 0.9264 25614TIP3 H233417 2.396 6.457 0.676 0.8742 0.2526 0.8504 25615TIP3 OH233418 0.625 11.209 9.312 -0.0659 -0.3192 -0.2593 25615TIP3 H133419 0.565 11.280 9.337 2.7348 2.2529 -0.1913 25615TIP3 H233420 0.640 11.223 9.219 -0.8736 -2.0749 -0.6898 25616TIP3 OH233421 6.354 2.639 8.900 -0.0977 -0.3429 0.4618 25616TIP3 H133422 6.308 2.722 8.893 1.0787 0.3141 0.1801 25616TIP3 H233423 6.325 2.601 8.983 -1.1478 0.0218 0.2695 25617TIP3 OH233424 11.666 4.599 1.153 -0.0450 -0.1060 -0.2932 25617TIP3 H133425 11.608 4.674 1.157 1.4346 1.1284 -1.0715 25617TIP3 H233426 11.722 4.608 1.230 0.1542 -0.4060 -0.4015 25618TIP3 OH233427 11.151 10.779 0.627 -0.3384 -0.1719 0.3104 25618TIP3 H133428 11.161 10.696 0.580 -1.4750 0.5823 -1.3686 25618TIP3 H233429 11.227 10.782 0.685 -0.6142 -2.6678 0.9374 25619TIP3 OH233430 8.292 0.265 3.270 0.7100 0.2228 -0.4394 25619TIP3 H133431 8.250 0.281 3.354 0.5383 1.2306 -0.7042 25619TIP3 H233432 8.384 0.248 3.292 0.0846 -2.8041 0.2131 25620TIP3 OH233433 11.729 3.939 2.365 -0.1656 0.6004 -0.6450 25620TIP3 H133434 11.697 3.986 2.441 2.0418 0.4940 0.4313 25620TIP3 H233435 11.653 3.931 2.307 -1.8864 0.7460 1.4910 25621TIP3 OH233436 7.513 1.084 12.826 -0.0999 0.2671 -0.0762 25621TIP3 H133437 7.560 1.071 12.744 0.6153 -1.2301 0.5264 25621TIP3 H233438 7.423 1.101 12.799 -0.0408 -0.9791 -1.1809 25622TIP3 OH233439 7.512 7.357 0.858 -0.6341 -0.3086 -0.2231 25622TIP3 H133440 7.589 7.354 0.914 -1.2638 -1.6546 0.6156 25622TIP3 H233441 7.466 7.437 0.883 -1.1458 -1.1145 1.5679 25623TIP3 OH233442 3.600 6.838 10.085 0.1494 0.1541 -0.0616 25623TIP3 H133443 3.544 6.840 10.007 -1.5739 -2.0274 1.0093 25623TIP3 H233444 3.670 6.901 10.066 -2.2911 2.5729 -1.7402 25624TIP3 OH233445 6.134 3.918 10.926 0.0523 0.3306 0.1370 25624TIP3 H133446 6.211 3.973 10.935 -0.0707 0.1756 2.7885 25624TIP3 H233447 6.105 3.932 10.836 2.5339 1.1850 -0.6060 25625TIP3 OH233448 0.295 1.441 12.046 0.2571 0.4669 -0.1312 25625TIP3 H133449 0.278 1.377 12.116 1.7447 0.7963 0.5826 25625TIP3 H233450 0.310 1.388 11.968 2.0243 -0.1193 0.5707 25626TIP3 OH233451 2.467 11.671 1.509 -0.6706 -0.3967 0.9315 25626TIP3 H133452 2.398 11.734 1.529 -0.6946 -0.1654 0.1512 25626TIP3 H233453 2.450 11.644 1.419 0.6284 0.1751 0.4758 25627TIP3 OH233454 9.893 1.187 1.955 -0.0459 0.2009 -0.3038 25627TIP3 H133455 9.853 1.187 2.042 0.7540 -0.7694 0.0947 25627TIP3 H233456 9.977 1.142 1.967 0.4520 0.7713 -1.4225 25628TIP3 OH233457 8.650 9.193 10.089 -0.1720 0.3663 0.2229 25628TIP3 H133458 8.632 9.180 10.182 0.5000 0.2538 0.3434 25628TIP3 H233459 8.620 9.282 10.070 -0.0379 0.4964 0.6185 25629TIP3 OH233460 9.168 10.406 2.325 0.5975 0.1906 0.0694 25629TIP3 H133461 9.149 10.391 2.232 -0.1172 -1.7658 0.4942 25629TIP3 H233462 9.169 10.502 2.334 1.3828 0.4299 -2.0707 25630TIP3 OH233463 4.129 7.976 2.192 -0.2374 -0.0246 0.3981 25630TIP3 H133464 4.174 7.913 2.247 0.1454 -0.6024 -0.5717 25630TIP3 H233465 4.113 7.931 2.109 -1.2724 0.6553 0.1981 25631TIP3 OH233466 2.604 4.658 8.882 0.4691 -0.6283 -0.3246 25631TIP3 H133467 2.578 4.603 8.809 1.3510 0.9644 -1.9179 25631TIP3 H233468 2.578 4.747 8.856 2.1449 0.1866 0.5947 25632TIP3 OH233469 3.558 5.062 0.041 0.3462 -0.1364 -0.1737 25632TIP3 H133470 3.603 5.039 -0.040 -2.4014 -0.6718 -1.6935 25632TIP3 H233471 3.553 4.980 0.090 0.8642 -0.1115 -0.0832 25633TIP3 OH233472 2.295 10.143 11.869 -0.3951 0.1789 0.1086 25633TIP3 H133473 2.378 10.142 11.822 -0.8476 0.3544 -0.7062 25633TIP3 H233474 2.318 10.119 11.959 0.4816 -0.1313 -0.1923 25634TIP3 OH233475 5.194 10.406 1.153 0.2852 -0.4803 0.5170 25634TIP3 H133476 5.169 10.461 1.079 0.7234 -1.6874 -0.5489 25634TIP3 H233477 5.125 10.421 1.218 -0.8416 -0.4119 -0.6459 25635TIP3 OH233478 10.342 11.849 3.330 -0.2379 0.2214 0.5303 25635TIP3 H133479 10.334 11.754 3.321 -0.7356 0.3037 0.0053 25635TIP3 H233480 10.428 11.869 3.294 -0.2213 -0.0088 0.4385 25636TIP3 OH233481 0.583 2.580 9.524 -0.1448 0.7786 -0.3239 25636TIP3 H133482 0.521 2.648 9.499 -2.2531 -1.1431 -0.6770 25636TIP3 H233483 0.533 2.522 9.581 1.4554 -0.6506 -0.2950 25637TIP3 OH233484 6.847 9.339 12.145 0.4078 0.0551 -0.4198 25637TIP3 H133485 6.844 9.307 12.055 0.4951 -1.3169 0.0479 25637TIP3 H233486 6.757 9.367 12.164 0.3629 0.2315 -0.8896 25638TIP3 OH233487 3.327 11.255 12.910 -0.0059 0.1300 0.8406 25638TIP3 H133488 3.249 11.274 12.858 0.8589 0.7252 -0.2678 25638TIP3 H233489 3.322 11.315 12.985 -0.2513 0.6498 0.4085 25639TIP3 OH233490 6.716 1.928 4.678 0.1012 -0.6732 0.5370 25639TIP3 H133491 6.682 1.916 4.766 0.3091 -2.7037 0.3884 25639TIP3 H233492 6.645 1.970 4.630 -0.1947 -0.0122 1.5251 25640TIP3 OH233493 0.650 10.013 0.067 -0.4613 -0.2095 0.2585 25640TIP3 H133494 0.629 9.974 0.153 1.9760 0.1746 1.1065 25640TIP3 H233495 0.717 9.955 0.031 -0.9961 0.0069 -1.1120 25641TIP3 OH233496 0.042 6.961 3.255 -0.1162 -0.1388 -0.1125 25641TIP3 H133497 -0.038 6.987 3.301 -0.6867 0.5521 -1.4276 25641TIP3 H233498 0.010 6.923 3.173 0.8687 -1.2686 0.0068 25642TIP3 OH233499 0.835 11.368 1.196 -0.2530 0.1314 0.1863 25642TIP3 H133500 0.812 11.452 1.235 -2.2448 -0.4609 0.4231 25642TIP3 H233501 0.770 11.355 1.126 0.3535 -0.9574 -0.2119 25643TIP3 OH233502 2.652 3.935 12.014 -0.1452 0.1941 0.1896 25643TIP3 H133503 2.638 3.871 11.944 0.6838 -0.7351 0.8372 25643TIP3 H233504 2.746 3.933 12.030 -0.4571 -0.5875 2.1896 25644TIP3 OH233505 0.460 4.812 2.448 -0.1032 0.4776 0.3058 25644TIP3 H133506 0.502 4.749 2.506 -0.7701 -1.1722 -0.9521 25644TIP3 H233507 0.533 4.856 2.404 0.3554 0.1112 0.6817 25645TIP3 OH233508 6.421 5.414 11.838 0.1962 0.0421 -0.0753 25645TIP3 H133509 6.470 5.332 11.826 -0.3845 -0.0936 -1.7647 25645TIP3 H233510 6.365 5.398 11.914 1.3476 -0.4899 0.6846 25646TIP3 OH233511 6.555 0.115 2.540 -0.3222 0.1664 0.6301 25646TIP3 H133512 6.645 0.083 2.537 -0.9403 -1.7439 0.9135 25646TIP3 H233513 6.505 0.043 2.579 -2.1897 0.6179 -0.7505 25647TIP3 OH233514 1.325 0.966 1.264 0.0487 0.0416 -0.0464 25647TIP3 H133515 1.402 0.991 1.313 0.4234 0.6524 -0.9257 25647TIP3 H233516 1.282 1.048 1.241 -0.8326 -0.2867 0.3742 25648TIP3 OH233517 1.636 8.764 11.151 0.1607 -0.3947 0.4532 25648TIP3 H133518 1.574 8.698 11.119 -0.3586 0.1045 0.4179 25648TIP3 H233519 1.705 8.713 11.193 -1.1388 -0.9414 2.0582 25649TIP3 OH233520 0.350 8.215 9.901 -0.7803 0.5292 -0.3717 25649TIP3 H133521 0.420 8.226 9.836 0.1299 0.2777 0.5395 25649TIP3 H233522 0.269 8.230 9.852 -0.2154 -1.1963 -1.9260 25650TIP3 OH233523 10.279 7.265 3.910 -0.0650 -0.6344 0.7558 25650TIP3 H133524 10.350 7.254 3.974 -0.1906 -1.1949 0.8018 25650TIP3 H233525 10.313 7.329 3.848 1.1861 -2.1377 -0.1940 25651TIP3 OH233526 9.060 7.500 0.302 0.3437 0.2350 -0.4047 25651TIP3 H133527 9.024 7.512 0.390 -0.4437 0.7916 -0.7819 25651TIP3 H233528 9.132 7.562 0.296 0.6806 -0.1169 -0.0046 25652TIP3 OH233529 7.939 7.425 11.409 -0.4352 -0.0592 0.1993 25652TIP3 H133530 7.935 7.505 11.357 0.9078 -1.3379 -2.0669 25652TIP3 H233531 8.012 7.439 11.470 0.0611 0.3179 -0.4634 25653TIP3 OH233532 9.295 5.256 0.654 0.2511 0.2263 -0.2461 25653TIP3 H133533 9.348 5.177 0.653 -1.1542 -0.8374 1.8015 25653TIP3 H233534 9.205 5.224 0.668 -0.2074 2.1947 1.8373 25654TIP3 OH233535 8.481 6.973 0.989 -0.1924 -0.3526 0.4190 25654TIP3 H133536 8.505 7.059 1.024 -0.9701 0.2426 -0.4523 25654TIP3 H233537 8.440 6.928 1.063 -0.6359 0.3974 0.6445 25655TIP3 OH233538 8.295 0.481 2.465 0.0568 0.3426 0.2570 25655TIP3 H133539 8.226 0.427 2.426 -0.5678 1.1069 0.2753 25655TIP3 H233540 8.335 0.425 2.531 -0.6534 -0.0648 0.3531 25656TIP3 OH233541 4.817 8.803 2.182 -0.2213 0.6637 0.1695 25656TIP3 H133542 4.858 8.717 2.178 -1.6027 -0.0034 -0.7792 25656TIP3 H233543 4.860 8.853 2.113 -0.2877 0.2924 -0.1494 25657TIP3 OH233544 2.221 3.330 3.618 0.4056 -0.0261 0.2274 25657TIP3 H133545 2.202 3.416 3.657 -1.5590 -1.0729 1.7306 25657TIP3 H233546 2.262 3.351 3.534 -2.6533 2.4908 -0.8422 25658TIP3 OH233547 7.571 4.841 9.417 -0.4105 -0.0036 0.2843 25658TIP3 H133548 7.655 4.887 9.413 -0.6053 0.3259 -0.1259 25658TIP3 H233549 7.588 4.757 9.374 -0.7369 0.7896 -1.4766 25659TIP3 OH233550 5.240 10.051 11.125 -0.1977 0.8112 0.0399 25659TIP3 H133551 5.154 10.063 11.083 -1.0972 -0.0098 1.5813 25659TIP3 H233552 5.284 9.985 11.071 -1.3202 -0.2146 0.3561 25660TIP3 OH233553 11.295 3.469 3.373 0.2162 1.1257 0.2683 25660TIP3 H133554 11.238 3.501 3.303 1.1375 2.0024 -0.1063 25660TIP3 H233555 11.253 3.502 3.453 -1.1387 -0.3420 0.2187 25661TIP3 OH233556 10.764 7.055 0.332 -0.1316 -0.1595 0.4401 25661TIP3 H133557 10.677 7.014 0.336 -1.1808 1.7237 -1.0089 25661TIP3 H233558 10.763 7.119 0.403 0.1815 -0.3012 0.5733 25662TIP3 OH233559 6.641 4.794 1.621 0.1600 -0.7956 -0.7026 25662TIP3 H133560 6.684 4.753 1.545 1.1705 -0.9986 -0.0370 25662TIP3 H233561 6.652 4.888 1.605 2.3892 -0.8189 0.2431 25663TIP3 OH233562 5.352 10.886 11.825 -0.1068 -0.3989 0.0201 25663TIP3 H133563 5.321 10.965 11.869 -1.2859 -0.2718 -0.9932 25663TIP3 H233564 5.355 10.820 11.894 -1.2243 -0.0182 0.4627 25664TIP3 OH233565 7.426 9.653 2.488 0.2901 -0.1225 -0.1040 25664TIP3 H133566 7.451 9.701 2.409 -0.3227 -0.0976 -0.2902 25664TIP3 H233567 7.504 9.655 2.544 0.5933 0.2128 -0.5381 25665TIP3 OH233568 5.397 0.303 1.458 0.0781 0.1327 -0.5064 25665TIP3 H133569 5.424 0.270 1.372 -0.0099 -2.5319 0.3823 25665TIP3 H233570 5.468 0.278 1.517 -0.3219 1.0002 0.3660 25666TIP3 OH233571 6.570 0.442 0.272 0.3062 -0.2125 -0.0086 25666TIP3 H133572 6.595 0.395 0.352 0.2754 -1.0485 -0.4760 25666TIP3 H233573 6.474 0.448 0.276 0.4201 1.4948 0.9597 25667TIP3 OH233574 7.435 8.046 5.010 0.1024 -0.2744 0.1661 25667TIP3 H133575 7.365 7.993 5.049 -1.0634 1.7000 0.8672 25667TIP3 H233576 7.441 8.123 5.066 2.1577 0.0961 -0.4911 25668TIP3 OH233577 5.553 3.382 8.377 -0.0074 -0.4753 -0.6002 25668TIP3 H133578 5.466 3.420 8.385 -0.4356 -1.0356 -2.2504 25668TIP3 H233579 5.551 3.334 8.294 2.1159 0.1413 -1.0691 25669TIP3 OH233580 6.179 7.557 0.345 0.1854 0.3508 0.4522 25669TIP3 H133581 6.164 7.651 0.340 -0.5444 0.4019 2.5925 25669TIP3 H233582 6.102 7.519 0.303 0.6682 0.6627 -0.7796 25670TIP3 OH233583 4.149 2.423 3.886 -0.1898 -0.0101 -0.2981 25670TIP3 H133584 4.143 2.510 3.925 -1.1168 -0.5938 0.9442 25670TIP3 H233585 4.221 2.381 3.933 -0.4417 -0.2696 -0.1429 25671TIP3 OH233586 11.270 3.729 0.261 -0.1047 -0.1809 0.4158 25671TIP3 H133587 11.213 3.796 0.223 0.5257 -0.2523 -0.6966 25671TIP3 H233588 11.222 3.647 0.251 -0.0278 -0.1699 -0.0614 25672TIP3 OH233589 8.558 2.057 1.894 0.2788 0.7579 0.2924 25672TIP3 H133590 8.497 2.052 1.968 1.1780 0.3925 1.0172 25672TIP3 H233591 8.576 1.965 1.871 -0.5810 0.8525 -0.8952 25673TIP3 OH233592 7.677 9.613 2.260 0.6826 -0.4607 0.1148 25673TIP3 H133593 7.742 9.645 2.197 -2.1746 -1.6488 -3.8049 25673TIP3 H233594 7.632 9.693 2.289 1.7155 0.0741 0.3095 25674TIP3 OH233595 11.273 0.212 2.106 -0.2753 0.5992 0.2546 25674TIP3 H133596 11.242 0.123 2.090 -0.7885 1.0542 -1.4995 25674TIP3 H233597 11.367 0.203 2.118 -0.5378 -0.3640 1.8404 25675TIP3 OH233598 7.841 7.212 12.705 0.3343 -0.6201 -0.0387 25675TIP3 H133599 7.770 7.190 12.765 0.3926 -2.7520 -0.6748 25675TIP3 H233600 7.879 7.128 12.681 1.1932 0.2626 -2.0077 25676TIP3 OH233601 10.493 3.564 1.177 0.5467 -0.3851 -0.1535 25676TIP3 H133602 10.573 3.524 1.212 -0.2964 -0.6157 1.6244 25676TIP3 H233603 10.431 3.491 1.169 0.2143 -0.0562 -0.6382 25677TIP3 OH233604 10.178 10.572 2.936 0.3023 0.0201 0.1118 25677TIP3 H133605 10.209 10.490 2.976 -0.4098 0.1496 0.9722 25677TIP3 H233606 10.092 10.550 2.901 1.7091 -0.6510 -3.3068 25678TIP3 OH233607 2.336 3.128 0.904 0.5849 -0.0768 0.2561 25678TIP3 H133608 2.247 3.119 0.935 0.2459 -3.7892 -1.3118 25678TIP3 H233609 2.327 3.156 0.813 1.3043 3.1357 1.0264 25679TIP3 OH233610 7.304 1.095 4.014 -0.1100 -0.1341 -0.4255 25679TIP3 H133611 7.345 1.172 4.056 0.4814 -1.8334 2.3509 25679TIP3 H233612 7.331 1.102 3.922 3.6605 0.7137 0.5422 25680TIP3 OH233613 5.565 11.390 3.492 0.3915 0.0524 0.8896 25680TIP3 H133614 5.623 11.319 3.467 -0.3689 0.1189 -1.2714 25680TIP3 H233615 5.521 11.415 3.411 -1.6500 0.9208 2.1794 25681TIP3 OH233616 6.096 10.161 11.340 -0.0225 0.5040 0.1957 25681TIP3 H133617 6.114 10.070 11.362 -0.7571 0.2147 -0.3688 25681TIP3 H233618 6.028 10.188 11.402 -1.5805 -0.0981 -1.1765 25682TIP3 OH233619 3.213 7.591 1.511 -0.2059 -0.6627 -0.0302 25682TIP3 H133620 3.143 7.607 1.575 1.1964 0.0069 1.4088 25682TIP3 H233621 3.219 7.672 1.461 0.0952 -0.4119 0.4091 25683TIP3 OH233622 5.215 6.767 7.959 0.7181 -0.3577 -0.8598 25683TIP3 H133623 5.224 6.836 7.893 -0.6749 1.1040 0.3844 25683TIP3 H233624 5.279 6.788 8.026 0.3727 -0.3192 -0.5350 25684TIP3 OH233625 4.956 5.432 8.237 0.6520 -0.1851 0.0041 25684TIP3 H133626 4.925 5.521 8.218 1.0507 -0.0162 0.1288 25684TIP3 H233627 4.938 5.383 8.158 0.5803 0.0516 -0.1276 25685TIP3 OH233628 4.363 8.721 9.088 0.0970 -0.1386 -0.6067 25685TIP3 H133629 4.331 8.755 9.171 3.2928 1.2342 0.2206 25685TIP3 H233630 4.296 8.745 9.024 -1.7618 0.0348 1.3297 25686TIP3 OH233631 8.050 9.095 2.508 -0.2035 0.1932 0.5417 25686TIP3 H133632 8.005 9.072 2.427 -0.2654 -1.1794 0.9398 25686TIP3 H233633 8.137 9.125 2.480 -1.2854 2.8479 -0.2303 25687TIP3 OH233634 7.112 3.130 8.593 -0.7127 0.2140 -0.3321 25687TIP3 H133635 7.069 3.200 8.544 -0.4555 0.8029 0.2720 25687TIP3 H233636 7.042 3.087 8.641 -0.8665 0.0677 -0.6832 25688TIP3 OH233637 1.919 5.136 9.550 -0.0974 0.1532 0.3918 25688TIP3 H133638 1.977 5.133 9.474 -0.2012 0.1633 0.3115 25688TIP3 H233639 1.849 5.074 9.529 -1.3571 1.7928 -0.5272 25689TIP3 OH233640 9.332 3.337 2.711 -0.1194 -0.5681 0.2095 25689TIP3 H133641 9.353 3.415 2.762 -3.6059 2.9737 -3.0027 25689TIP3 H233642 9.407 3.279 2.723 3.1048 3.4789 2.4152 25690TIP3 OH233643 11.330 8.711 11.356 -0.2994 0.0026 -0.6287 25690TIP3 H133644 11.312 8.761 11.277 -1.8477 0.0563 -0.2652 25690TIP3 H233645 11.284 8.628 11.343 0.7570 -0.6379 -0.4466 25691TIP3 OH233646 9.103 1.353 0.907 -0.2920 -0.2683 0.1219 25691TIP3 H133647 9.064 1.393 0.829 1.1190 1.4414 0.2431 25691TIP3 H233648 9.100 1.259 0.889 -0.1643 0.0783 -1.9187 25692TIP3 OH233649 6.440 3.710 0.488 -0.1387 0.3185 0.3388 25692TIP3 H133650 6.395 3.779 0.439 -0.6305 -0.4207 -0.2825 25692TIP3 H233651 6.493 3.756 0.553 -0.8421 1.2559 0.2604 25693TIP3 OH233652 2.944 8.001 2.710 0.4276 -0.3174 -0.4900 25693TIP3 H133653 3.035 7.989 2.682 0.5403 1.5753 -1.1083 25693TIP3 H233654 2.894 8.001 2.628 0.0315 -0.1368 -0.2478 25694TIP3 OH233655 10.485 2.397 4.605 0.7970 -0.9410 -0.3691 25694TIP3 H133656 10.526 2.325 4.654 -0.6107 -0.4848 1.5757 25694TIP3 H233657 10.404 2.360 4.571 0.2154 -0.4027 0.3823 25695TIP3 OH233658 6.258 11.370 12.085 -0.3975 -0.0613 0.0171 25695TIP3 H133659 6.223 11.320 12.011 -0.1839 0.0668 -0.1739 25695TIP3 H233660 6.184 11.419 12.119 -0.5037 -0.1450 -0.0922 25696TIP3 OH233661 8.553 11.907 2.485 0.3888 -0.3045 0.1288 25696TIP3 H133662 8.632 11.853 2.474 0.7606 0.4985 -1.3994 25696TIP3 H233663 8.505 11.865 2.557 1.7848 -1.3109 0.5107 25697TIP3 OH233664 1.500 7.435 9.988 0.3197 -0.1978 0.1791 25697TIP3 H133665 1.466 7.355 9.948 -0.1593 -0.9222 1.9401 25697TIP3 H233666 1.539 7.406 10.070 0.0461 1.3969 0.9039 25698TIP3 OH233667 5.304 8.857 0.059 0.2085 -0.0864 -0.4067 25698TIP3 H133668 5.314 8.917 -0.015 0.4412 -0.8480 -1.0129 25698TIP3 H233669 5.220 8.813 0.042 0.6495 -0.8406 -0.6483 25699TIP3 OH233670 8.912 1.564 9.407 0.0892 -0.1324 0.2231 25699TIP3 H133671 8.845 1.516 9.456 -0.6350 0.2396 -0.3828 25699TIP3 H233672 8.882 1.655 9.408 -0.5073 -0.2588 -1.7770 25700TIP3 OH233673 10.801 9.582 2.895 0.1701 -0.4511 0.6036 25700TIP3 H133674 10.805 9.576 2.991 1.1821 1.0643 0.6965 25700TIP3 H233675 10.887 9.554 2.866 1.0658 2.2243 0.4070 25701TIP3 OH233676 8.831 0.233 1.092 0.0730 0.1685 0.4370 25701TIP3 H133677 8.838 0.150 1.045 1.2447 0.8493 -0.6602 25701TIP3 H233678 8.919 0.270 1.087 -0.2887 1.2163 1.4250 25702TIP3 OH233679 11.580 7.411 1.052 0.0451 -0.0991 0.3516 25702TIP3 H133680 11.582 7.502 1.081 -2.0648 0.3441 -0.7295 25702TIP3 H233681 11.496 7.378 1.084 0.9292 -1.8327 1.0647 25703TIP3 OH233682 10.808 11.599 1.145 0.9891 0.0459 0.1889 25703TIP3 H133683 10.854 11.530 1.097 1.8052 1.2575 -0.8304 25703TIP3 H233684 10.866 11.675 1.139 -1.1720 1.7110 -1.2889 25704TIP3 OH233685 7.448 8.135 0.765 0.0435 0.1988 -0.2209 25704TIP3 H133686 7.512 8.153 0.834 0.7347 -0.0147 -0.7944 25704TIP3 H233687 7.470 8.047 0.734 -0.1795 0.3390 -0.8009 25705TIP3 OH233688 11.095 6.035 0.922 -0.1034 0.4457 0.0153 25705TIP3 H133689 11.123 6.121 0.888 -1.9064 1.0461 -0.0501 25705TIP3 H233690 11.018 6.013 0.869 -0.5644 -0.5042 1.0606 25706TIP3 OH233691 6.362 2.261 1.939 0.4269 0.6335 0.2634 25706TIP3 H133692 6.324 2.174 1.935 1.5273 0.1614 -0.1259 25706TIP3 H233693 6.342 2.300 1.854 0.7854 0.4017 0.0738 25707TIP3 OH233694 5.641 2.547 9.003 -0.2969 0.0153 0.4029 25707TIP3 H133695 5.548 2.569 8.996 -0.5632 -0.6617 1.5969 25707TIP3 H233696 5.660 2.548 9.097 0.8549 -0.0563 0.1952 25708TIP3 OH233697 2.684 2.305 12.121 -0.0262 -0.0683 -0.1375 25708TIP3 H133698 2.644 2.386 12.151 -2.3257 -0.6191 -1.4273 25708TIP3 H233699 2.758 2.333 12.068 0.2510 1.1024 0.8422 25709TIP3 OH233700 11.593 1.347 10.285 0.5222 -0.5020 0.2232 25709TIP3 H133701 11.613 1.370 10.194 -0.5253 0.8726 0.3018 25709TIP3 H233702 11.675 1.361 10.332 0.4692 1.1625 -0.1215 25710TIP3 OH233703 1.300 11.305 2.119 -0.5365 -0.1912 0.1282 25710TIP3 H133704 1.223 11.356 2.143 -1.2883 -1.0356 -0.4034 25710TIP3 H233705 1.269 11.215 2.116 0.8016 -0.7186 1.2097 25711TIP3 OH233706 7.484 9.229 3.831 -0.1610 0.7337 0.5449 25711TIP3 H133707 7.558 9.233 3.770 0.7183 1.6055 1.6310 25711TIP3 H233708 7.407 9.219 3.774 0.6358 1.3835 -0.7011 25712TIP3 OH233709 0.330 0.292 12.102 0.0326 0.1075 -0.0173 25712TIP3 H133710 0.381 0.333 12.032 1.9418 0.5164 1.5332 25712TIP3 H233711 0.292 0.366 12.150 -0.6436 -0.1439 -0.1545 25713TIP3 OH233712 5.245 11.447 11.169 -0.1277 -0.2385 -0.6656 25713TIP3 H133713 5.261 11.365 11.122 1.5883 0.4367 -1.3332 25713TIP3 H233714 5.327 11.496 11.162 -1.3404 1.8895 -0.9540 25714TIP3 OH233715 2.473 8.438 10.965 -0.1646 0.2741 -0.1266 25714TIP3 H133716 2.408 8.367 10.959 0.1442 -0.2226 1.7380 25714TIP3 H233717 2.544 8.400 11.016 -0.1959 2.0711 1.3174 25715TIP3 OH233718 7.222 10.370 0.908 -0.2787 0.3364 0.3888 25715TIP3 H133719 7.132 10.401 0.922 -0.4684 0.6887 -1.3195 25715TIP3 H233720 7.274 10.413 0.975 -1.5580 -0.8590 2.2292 25716TIP3 OH233721 5.517 6.864 9.296 -0.1510 0.2392 -0.0314 25716TIP3 H133722 5.457 6.824 9.233 1.0723 -0.7374 -0.6104 25716TIP3 H233723 5.493 6.957 9.296 -2.1884 -0.2366 0.3648 25717TIP3 OH233724 7.760 10.840 1.017 -0.0123 -0.5055 -0.2323 25717TIP3 H133725 7.829 10.845 0.951 0.1529 1.3975 0.0205 25717TIP3 H233726 7.790 10.898 1.088 -1.6998 0.1166 0.0292 25718TIP3 OH233727 5.171 11.719 12.581 -0.0102 0.9392 0.3711 25718TIP3 H133728 5.170 11.711 12.486 2.3111 0.3711 0.3320 25718TIP3 H233729 5.164 11.629 12.613 3.8255 0.5321 0.5202 25719TIP3 OH233730 1.453 3.730 11.871 -0.6057 0.2490 0.0465 25719TIP3 H133731 1.407 3.659 11.827 -0.8117 0.3868 0.0384 25719TIP3 H233732 1.462 3.700 11.961 -0.9070 0.3131 0.0998 25720TIP3 OH233733 2.339 10.405 1.487 0.4303 -0.1151 -0.3362 25720TIP3 H133734 2.272 10.337 1.480 -1.2815 1.5393 -0.9962 25720TIP3 H233735 2.422 10.359 1.474 -0.7008 -1.9591 -1.4203 25721TIP3 OH233736 0.401 7.309 9.922 0.1231 0.2071 -0.5806 25721TIP3 H133737 0.479 7.363 9.907 0.2032 0.5428 0.8818 25721TIP3 H233738 0.329 7.363 9.889 0.3149 0.7614 -0.1164 25722TIP3 OH233739 1.318 10.697 10.301 0.8914 0.2365 -0.5270 25722TIP3 H133740 1.413 10.699 10.310 0.7411 -0.1900 1.6687 25722TIP3 H233741 1.286 10.666 10.386 -1.2233 0.5433 -1.1485 25723TIP3 OH233742 11.729 11.264 10.188 -0.1990 0.2568 -0.5890 25723TIP3 H133743 11.741 11.337 10.127 -0.1767 0.0547 -0.8247 25723TIP3 H233744 11.641 11.231 10.169 -1.4912 2.1061 1.5256 25724TIP3 OH233745 11.518 10.171 1.178 -0.0799 0.1121 0.2094 25724TIP3 H133746 11.572 10.116 1.235 -0.2347 -0.6052 -0.3174 25724TIP3 H233747 11.429 10.138 1.191 -0.4259 1.3524 1.1461 25725TIP3 OH233748 1.558 5.891 10.124 -0.2855 0.2404 -0.2680 25725TIP3 H133749 1.475 5.843 10.119 -0.8627 1.2899 -1.6202 25725TIP3 H233750 1.621 5.829 10.160 -1.5454 -0.7391 0.2994 25726TIP3 OH233751 4.518 2.563 7.655 0.4529 0.7104 0.4345 25726TIP3 H133752 4.586 2.566 7.587 -1.1009 1.0618 -1.1721 25726TIP3 H233753 4.526 2.647 7.700 1.5359 0.4517 0.7682 25727TIP3 OH233754 5.699 5.734 12.734 0.1503 0.7115 0.3431 25727TIP3 H133755 5.738 5.764 12.816 0.2782 -0.2720 0.6520 25727TIP3 H233756 5.765 5.753 12.667 0.5930 0.3309 0.6624 25728TIP3 OH233757 8.614 9.850 3.658 -0.0310 -0.1430 -0.1460 25728TIP3 H133758 8.539 9.791 3.665 0.1343 -0.3123 0.1974 25728TIP3 H233759 8.595 9.903 3.580 0.0773 -1.0058 -0.7802 25729TIP3 OH233760 11.020 7.757 9.164 0.3440 0.3286 0.1737 25729TIP3 H133761 11.035 7.686 9.103 -0.5403 -0.3712 0.7550 25729TIP3 H233762 11.108 7.781 9.195 0.6599 -0.4092 -0.1364 25730TIP3 OH233763 4.123 1.419 0.839 0.2503 -0.0516 -0.1087 25730TIP3 H133764 4.205 1.469 0.842 0.5251 -0.2882 -2.1482 25730TIP3 H233765 4.063 1.468 0.897 0.8549 2.0194 -1.1178 25731TIP3 OH233766 7.972 0.924 11.561 -0.1846 -0.2707 -0.1549 25731TIP3 H133767 8.058 0.883 11.565 -1.1808 -2.5801 -0.4857 25731TIP3 H233768 7.942 0.908 11.471 -2.1658 -2.3153 0.7725 25732TIP3 OH233769 4.771 8.245 12.059 0.1437 -0.0079 0.2069 25732TIP3 H133770 4.745 8.295 12.137 -0.5747 -0.0134 -0.0274 25732TIP3 H233771 4.698 8.255 11.998 1.1487 0.9019 -0.9146 25733TIP3 OH233772 2.232 11.688 0.810 0.5569 0.1430 0.2299 25733TIP3 H133773 2.284 11.618 0.849 0.2922 -0.4767 -0.5131 25733TIP3 H233774 2.277 11.769 0.835 2.0651 -0.3966 -0.7012 25734TIP3 OH233775 3.085 9.980 8.129 -0.0385 -0.3003 -0.1947 25734TIP3 H133776 3.073 9.887 8.109 -1.1312 -0.1479 -0.3139 25734TIP3 H233777 2.998 10.018 8.118 0.8733 1.2428 -2.7814 25735TIP3 OH233778 4.134 9.984 9.251 0.5783 0.2039 0.8206 25735TIP3 H133779 4.205 9.949 9.198 0.3051 0.5261 0.2289 25735TIP3 H233780 4.084 9.908 9.279 0.9341 0.0047 0.9174 25736TIP3 OH233781 7.996 2.748 1.852 -0.3974 0.5958 -0.5375 25736TIP3 H133782 8.054 2.812 1.892 -1.0587 1.2193 -0.5549 25736TIP3 H233783 7.917 2.797 1.831 -0.9424 -0.2388 -0.4890 25737TIP3 OH233784 8.982 8.034 3.809 0.1119 -0.0123 -0.5126 25737TIP3 H133785 8.933 8.005 3.885 1.0307 2.3546 1.1088 25737TIP3 H233786 9.055 7.972 3.802 -0.1267 -0.4088 0.3959 25738TIP3 OH233787 11.720 8.662 12.083 -0.0514 -0.1581 0.0447 25738TIP3 H133788 11.708 8.650 11.989 -4.5054 -4.5844 0.7773 25738TIP3 H233789 11.635 8.690 12.116 0.8457 -0.4205 2.9301 25739TIP3 OH233790 1.582 3.743 12.516 0.6237 -0.7552 -0.1124 25739TIP3 H133791 1.604 3.650 12.507 -0.3003 -1.1248 1.0992 25739TIP3 H233792 1.661 3.789 12.490 1.3050 -1.9050 -0.1654 25740TIP3 OH233793 0.180 9.839 12.280 0.5475 -0.2141 -0.3919 25740TIP3 H133794 0.204 9.754 12.241 -1.1545 -1.7631 1.6959 25740TIP3 H233795 0.092 9.856 12.247 0.9652 0.9276 -0.9786 25741TIP3 OH233796 0.098 2.697 12.718 -0.4576 0.1349 0.3619 25741TIP3 H133797 0.014 2.654 12.705 0.3781 -1.4803 0.1272 25741TIP3 H233798 0.150 2.673 12.642 0.6283 0.0826 1.0888 25742TIP3 OH233799 4.753 10.588 1.347 -0.2645 -0.3063 0.3484 25742TIP3 H133800 4.660 10.570 1.335 -0.2456 -1.3671 1.5794 25742TIP3 H233801 4.757 10.683 1.362 -1.4132 -0.5111 2.3302 25743TIP3 OH233802 2.106 9.809 8.068 -0.1326 -0.1307 0.8046 25743TIP3 H133803 2.040 9.877 8.081 -0.1933 -0.4068 2.0787 25743TIP3 H233804 2.158 9.839 7.994 -0.7863 0.8063 0.7149 25744TIP3 OH233805 4.465 7.365 0.257 0.2987 -0.5402 0.2385 25744TIP3 H133806 4.491 7.274 0.244 -0.4245 -0.7122 -0.0802 25744TIP3 H233807 4.533 7.402 0.314 1.6727 -0.7284 -1.2233 25745TIP3 OH233808 0.971 4.288 1.697 0.0951 0.7869 -0.4871 25745TIP3 H133809 0.938 4.376 1.715 -3.0259 -0.7507 2.5309 25745TIP3 H233810 1.066 4.298 1.695 -0.1297 4.6580 -3.7707 25746TIP3 OH233811 0.789 6.116 9.216 -0.4730 0.0653 -0.5028 25746TIP3 H133812 0.715 6.153 9.168 0.0705 -1.0555 -2.3067 25746TIP3 H233813 0.804 6.177 9.289 -2.5152 0.8306 -0.6701 25747TIP3 OH233814 9.246 0.469 12.653 0.2336 0.4897 0.1059 25747TIP3 H133815 9.185 0.419 12.599 0.0433 1.1879 -0.3339 25747TIP3 H233816 9.194 0.495 12.730 -0.1162 1.3201 -0.3985 25748TIP3 OH233817 9.488 7.742 2.415 0.7966 0.5751 0.3994 25748TIP3 H133818 9.440 7.680 2.361 0.7230 0.5893 0.4482 25748TIP3 H233819 9.580 7.719 2.402 0.7529 0.1980 0.7281 25749TIP3 OH233820 1.717 11.537 11.387 -0.3529 -0.0818 -0.0122 25749TIP3 H133821 1.775 11.612 11.381 -2.1187 1.2952 -1.1448 25749TIP3 H233822 1.775 11.462 11.400 1.4656 1.4523 1.1214 25750TIP3 OH233823 3.906 8.584 3.479 0.4286 0.4483 -0.3219 25750TIP3 H133824 3.849 8.550 3.549 -0.3539 0.4980 -0.9239 25750TIP3 H233825 3.845 8.610 3.410 1.0262 2.6723 -0.0769 25751TIP3 OH233826 8.128 3.518 1.962 0.1280 0.5228 0.0485 25751TIP3 H133827 8.068 3.462 1.912 -2.3128 2.4902 0.5845 25751TIP3 H233828 8.094 3.516 2.051 2.3707 -0.1814 0.9605 25752TIP3 OH233829 0.549 8.617 9.775 -0.3131 0.0902 -0.8283 25752TIP3 H133830 0.520 8.540 9.725 0.5835 0.4275 -1.8978 25752TIP3 H233831 0.617 8.657 9.721 0.3687 0.7385 0.4571 25753TIP3 OH233832 2.634 10.295 2.593 -0.8306 -0.0933 -0.1921 25753TIP3 H133833 2.724 10.304 2.561 -0.8862 -0.6382 -0.5165 25753TIP3 H233834 2.642 10.302 2.688 -0.4721 0.0970 -0.2324 25754TIP3 OH233835 7.606 9.343 2.261 -0.0286 0.4852 -0.0436 25754TIP3 H133836 7.547 9.316 2.191 1.4374 -1.6448 -0.5965 25754TIP3 H233837 7.622 9.436 2.246 -1.7641 0.6715 -0.9455 25755TIP3 OH233838 4.863 7.193 4.624 0.3228 -0.5672 0.3189 25755TIP3 H133839 4.955 7.220 4.630 -0.0853 1.0487 -0.2602 25755TIP3 H233840 4.830 7.239 4.548 -0.9520 -1.2562 0.4328 25756TIP3 OH233841 0.879 9.801 3.222 0.1648 0.1802 -0.0028 25756TIP3 H133842 0.814 9.789 3.291 1.6503 -3.9684 0.9070 25756TIP3 H233843 0.832 9.778 3.141 -0.3520 0.5017 0.2000 25757TIP3 OH233844 7.586 6.255 0.587 -0.1533 -0.2993 -0.2551 25757TIP3 H133845 7.657 6.226 0.529 1.1378 -0.7418 1.4498 25757TIP3 H233846 7.629 6.316 0.648 -1.7654 1.2634 -0.6118 25758TIP3 OH233847 1.740 0.024 0.306 0.0180 0.6068 0.0590 25758TIP3 H133848 1.737 0.047 0.213 1.4975 1.0867 0.1047 25758TIP3 H233849 1.786 -0.060 0.308 -1.2469 -0.1088 0.2689 25759TIP3 OH233850 8.659 7.604 12.022 -0.6033 -0.1136 -0.0510 25759TIP3 H133851 8.698 7.648 11.946 -0.9755 -1.8900 -1.3199 25759TIP3 H233852 8.566 7.597 12.001 -0.9104 0.3157 1.0741 25760TIP3 OH233853 7.573 10.003 3.380 -0.1807 -0.2509 -0.7120 25760TIP3 H133854 7.646 9.982 3.321 0.5553 -1.6049 0.6261 25760TIP3 H233855 7.614 10.015 3.465 -1.2793 1.3167 -0.3672 25761TIP3 OH233856 3.753 9.608 1.845 -0.1845 0.8117 0.3103 25761TIP3 H133857 3.835 9.650 1.819 0.0533 0.0965 -0.1492 25761TIP3 H233858 3.779 9.543 1.910 -0.4629 0.9736 0.5831 25762TIP3 OH233859 6.609 9.795 10.026 0.1895 -0.1528 0.4019 25762TIP3 H133860 6.686 9.801 9.969 -0.6819 2.8826 -0.6744 25762TIP3 H233861 6.627 9.857 10.097 -0.9171 0.0463 0.5296 25763TIP3 OH233862 3.852 8.388 1.581 0.4028 -0.5566 -0.1437 25763TIP3 H133863 3.773 8.336 1.598 -0.1180 0.0499 -0.6757 25763TIP3 H233864 3.911 8.328 1.536 0.1497 -0.9415 0.0293 25764TIP3 OH233865 7.578 8.695 11.767 0.8247 -0.0542 0.1801 25764TIP3 H133866 7.578 8.612 11.720 1.2307 0.6064 -1.0446 25764TIP3 H233867 7.667 8.702 11.803 1.6851 0.9906 -1.9319 25765TIP3 OH233868 8.684 5.570 12.049 -0.7679 -0.9663 -0.5918 25765TIP3 H133869 8.697 5.549 11.957 -0.9998 -1.4946 -0.5048 25765TIP3 H233870 8.648 5.490 12.087 1.1476 -1.4273 0.3715 25766TIP3 OH233871 3.542 10.097 0.838 -0.2504 0.3212 -0.3508 25766TIP3 H133872 3.630 10.073 0.865 -0.4254 0.3170 0.2295 25766TIP3 H233873 3.530 10.052 0.754 -0.9183 -2.5410 1.1372 25767TIP3 OH233874 7.549 7.542 9.776 0.1575 -0.2375 -0.6669 25767TIP3 H133875 7.587 7.455 9.770 0.8691 -0.2405 2.3535 25767TIP3 H233876 7.624 7.602 9.774 0.1209 -0.0264 1.6681 25768TIP3 OH233877 3.446 5.227 3.333 -0.5331 0.1948 -0.0539 25768TIP3 H133878 3.476 5.292 3.269 -0.3540 0.8963 0.7091 25768TIP3 H233879 3.358 5.203 3.305 0.2971 -1.0574 -1.7094 25769TIP3 OH233880 1.008 4.126 12.906 0.4387 -0.2789 0.0721 25769TIP3 H133881 1.032 4.194 12.843 2.5601 -2.1622 -1.2907 25769TIP3 H233882 0.916 4.144 12.927 0.2545 1.5942 -1.9803 25770TIP3 OH233883 6.903 8.273 10.633 0.1194 -0.2752 0.2309 25770TIP3 H133884 6.816 8.265 10.672 -0.5888 2.2604 -0.6439 25770TIP3 H233885 6.959 8.300 10.706 -0.2926 0.2150 0.3732 25771TIP3 OH233886 1.235 4.913 8.663 -0.1323 0.2166 0.0779 25771TIP3 H133887 1.178 4.991 8.662 0.5290 0.7098 -0.1984 25771TIP3 H233888 1.179 4.842 8.631 -0.7962 0.5405 0.4920 25772TIP3 OH233889 8.396 10.128 0.487 -0.2989 -0.1389 -0.5456 25772TIP3 H133890 8.438 10.192 0.430 -0.7165 -2.1775 -3.2973 25772TIP3 H233891 8.302 10.143 0.474 -0.4049 -0.6402 -0.3697 25773TIP3 OH233892 8.066 7.146 3.694 0.0932 0.3705 0.5062 25773TIP3 H133893 8.125 7.082 3.735 0.1337 0.8005 1.1181 25773TIP3 H233894 8.029 7.098 3.619 0.1641 -0.3548 0.9220 25774TIP3 OH233895 1.600 3.938 2.167 -0.1311 -0.2464 -0.0807 25774TIP3 H133896 1.663 3.989 2.116 0.6078 0.2549 1.2821 25774TIP3 H233897 1.620 3.959 2.259 -0.6017 -2.0590 0.4873 25775TIP3 OH233898 0.922 10.667 10.715 0.3377 0.0800 -0.0525 25775TIP3 H133899 0.845 10.721 10.695 0.1499 0.4795 1.5882 25775TIP3 H233900 0.888 10.577 10.718 0.2384 0.0887 -0.7668 25776TIP3 OH233901 5.541 7.028 1.784 0.3475 0.2674 -0.1449 25776TIP3 H133902 5.586 7.079 1.851 1.5338 -1.5440 0.5025 25776TIP3 H233903 5.504 6.953 1.832 2.3344 -1.7784 -1.6129 25777TIP3 OH233904 2.767 6.624 12.480 -0.6529 -0.1010 -0.3802 25777TIP3 H133905 2.853 6.642 12.443 0.2018 -2.1787 0.4869 25777TIP3 H233906 2.757 6.529 12.475 -2.8681 0.0647 -0.3420 25778TIP3 OH233907 4.159 1.964 4.008 0.3812 0.3020 -0.1446 25778TIP3 H133908 4.101 2.039 4.018 -0.3099 -0.1834 -0.4554 25778TIP3 H233909 4.156 1.943 3.915 -1.6949 -1.8501 0.2994 25779TIP3 OH233910 7.761 3.190 3.563 -0.3485 -0.1924 0.1165 25779TIP3 H133911 7.743 3.284 3.565 1.8677 0.2885 -0.1280 25779TIP3 H233912 7.816 3.174 3.640 -0.0069 -1.1115 -0.3046 25780TIP3 OH233913 0.718 9.706 3.496 -0.4568 0.2247 0.5496 25780TIP3 H133914 0.785 9.708 3.564 -0.2476 2.1425 0.3462 25780TIP3 H233915 0.717 9.615 3.466 1.7954 0.0420 0.8147 25781TIP3 OH233916 8.978 11.421 9.886 -0.4697 -0.0560 0.5794 25781TIP3 H133917 8.971 11.494 9.947 -1.4384 -0.4752 1.0055 25781TIP3 H233918 8.970 11.343 9.941 0.0727 -0.4736 0.0795 25782TIP3 OH233919 8.912 7.141 11.724 -0.5320 -0.2073 -0.2080 25782TIP3 H133920 8.868 7.070 11.676 2.5700 -2.8080 0.4368 25782TIP3 H233921 8.896 7.121 11.816 1.5472 -1.0512 0.0309 25783TIP3 OH233922 10.588 8.098 1.903 0.2793 -0.1142 -0.1700 25783TIP3 H133923 10.570 8.121 1.812 -0.3259 0.1112 -0.0034 25783TIP3 H233924 10.643 8.169 1.936 -0.4314 0.3930 -0.0517 25784TIP3 OH233925 7.549 6.238 7.899 -0.0234 -0.1144 0.1788 25784TIP3 H133926 7.551 6.333 7.910 0.7227 -0.3770 2.9205 25784TIP3 H233927 7.483 6.222 7.832 -1.6676 2.2143 1.1567 25785TIP3 OH233928 10.779 1.910 10.062 0.6385 -0.4134 -0.0220 25785TIP3 H133929 10.749 1.871 9.980 -0.4163 -0.2364 0.2608 25785TIP3 H233930 10.710 1.972 10.085 1.4212 0.2898 0.4732 25786TIP3 OH233931 6.701 11.630 2.463 0.2356 0.7279 0.0020 25786TIP3 H133932 6.609 11.619 2.440 0.0940 -0.0880 0.8796 25786TIP3 H233933 6.708 11.719 2.495 -0.6188 0.2838 1.5018 25787TIP3 OH233934 3.601 10.371 0.900 1.1075 -0.2318 -0.1363 25787TIP3 H133935 3.558 10.290 0.871 1.4107 -0.5468 0.2805 25787TIP3 H233936 3.550 10.441 0.860 -0.8356 -0.5184 1.6587 25788TIP3 OH233937 1.923 10.891 5.009 0.0138 -0.1030 -0.3041 25788TIP3 H133938 1.853 10.840 4.967 1.8490 -1.3247 -2.0922 25788TIP3 H233939 1.989 10.826 5.032 1.7540 1.2557 -1.2105 25789TIP3 OH233940 3.123 1.149 1.059 -0.0283 -0.1679 -0.5525 25789TIP3 H133941 3.209 1.132 1.018 0.9421 2.1593 0.3577 25789TIP3 H233942 3.116 1.244 1.061 -2.2601 -0.2951 0.2536 25790TIP3 OH233943 10.019 7.709 11.956 0.0381 0.4513 -0.2587 25790TIP3 H133944 10.099 7.719 12.008 1.0637 1.7865 -1.9640 25790TIP3 H233945 10.019 7.617 11.929 0.3513 0.1440 0.7407 25791TIP3 OH233946 9.410 10.573 2.197 0.0044 0.0435 -0.1368 25791TIP3 H133947 9.436 10.487 2.165 1.8565 0.7419 -0.6720 25791TIP3 H233948 9.323 10.587 2.161 -0.5167 -1.7478 0.3004 25792TIP3 OH233949 4.653 9.985 10.516 -0.5619 -0.0395 -0.6454 25792TIP3 H133950 4.628 9.906 10.468 -1.1942 0.4684 -1.1774 25792TIP3 H233951 4.617 10.057 10.464 -1.1934 0.5293 0.5419 25793TIP3 OH233952 1.449 7.630 9.823 0.0106 -0.4517 0.0502 25793TIP3 H133953 1.401 7.708 9.852 1.3874 0.0002 1.2191 25793TIP3 H233954 1.441 7.569 9.897 0.9112 -0.5071 0.1113 25794TIP3 OH233955 2.049 2.057 3.634 -0.3832 0.6107 -0.3007 25794TIP3 H133956 1.975 2.115 3.653 -0.8294 0.5647 -1.7822 25794TIP3 H233957 2.126 2.114 3.640 -0.5169 0.6744 1.1849 25795TIP3 OH233958 8.060 2.531 3.701 0.3161 0.0313 -0.2741 25795TIP3 H133959 8.066 2.494 3.789 0.1726 0.9842 0.1524 25795TIP3 H233960 7.971 2.566 3.696 0.3909 0.1672 -0.7236 25796TIP3 OH233961 4.578 10.851 1.656 0.4055 0.0884 -0.2716 25796TIP3 H133962 4.521 10.860 1.732 0.3379 -1.6307 -0.0882 25796TIP3 H233963 4.636 10.779 1.678 0.7505 -0.0789 -1.6361 25797TIP3 OH233964 10.412 10.967 12.139 -0.7885 -0.0928 -0.0839 25797TIP3 H133965 10.319 10.961 12.119 -0.7423 0.3343 -0.4499 25797TIP3 H233966 10.447 11.026 12.072 -0.4083 0.4320 0.5674 25798TIP3 OH233967 1.921 6.688 2.584 0.1131 0.9444 -1.0984 25798TIP3 H133968 1.871 6.692 2.502 -0.3787 -0.8985 -0.9380 25798TIP3 H233969 1.880 6.753 2.640 -1.8164 -0.1430 -1.1595 25799TIP3 OH233970 9.180 3.714 2.956 -0.6771 0.6530 0.6972 25799TIP3 H133971 9.150 3.709 2.865 0.2377 1.1253 0.3465 25799TIP3 H233972 9.228 3.797 2.960 0.7799 -0.1714 1.1382 25800TIP3 OH233973 10.291 7.362 1.172 0.5000 0.1051 0.0661 25800TIP3 H133974 10.208 7.402 1.145 0.5019 0.3287 0.3914 25800TIP3 H233975 10.277 7.268 1.161 -0.3861 0.0074 1.7083 25801TIP3 OH233976 6.456 6.373 11.355 0.1682 0.2954 0.4390 25801TIP3 H133977 6.406 6.455 11.349 1.6278 1.1499 -1.0821 25801TIP3 H233978 6.424 6.331 11.435 0.4128 3.0897 2.1661 25802TIP3 OH233979 3.206 5.716 1.059 0.2358 -0.1372 -0.3494 25802TIP3 H133980 3.180 5.740 0.971 0.2476 2.0296 0.1894 25802TIP3 H233981 3.124 5.709 1.108 0.1993 -1.7603 -0.5952 25803TIP3 OH233982 1.949 0.365 3.847 -0.3433 0.0918 -0.4097 25803TIP3 H133983 1.879 0.350 3.911 0.3342 0.5663 0.4719 25803TIP3 H233984 1.975 0.277 3.820 -1.0337 -0.0995 -0.4782 25804TIP3 OH233985 5.627 6.263 2.806 -0.1204 0.2389 0.3036 25804TIP3 H133986 5.639 6.335 2.744 0.3133 -0.0291 0.0665 25804TIP3 H233987 5.565 6.204 2.763 1.5562 -0.8732 -0.7457 25805TIP3 OH233988 3.742 5.940 4.434 0.1206 0.1901 -0.0722 25805TIP3 H133989 3.678 5.953 4.504 0.3413 1.2230 -0.0377 25805TIP3 H233990 3.692 5.898 4.363 -0.9987 2.2406 -0.5913 25806TIP3 OH233991 5.777 10.944 12.189 0.2445 -0.2430 -0.0261 25806TIP3 H133992 5.863 10.912 12.216 0.1150 -0.7311 -0.1922 25806TIP3 H233993 5.750 10.886 12.118 -0.2065 -0.0706 -0.0000 25807TIP3 OH233994 7.568 9.264 12.591 -0.0757 -0.0765 0.2059 25807TIP3 H133995 7.511 9.203 12.637 -0.5829 1.0990 1.2115 25807TIP3 H233996 7.544 9.350 12.627 1.1145 0.6309 -0.6299 25808TIP3 OH233997 1.629 11.342 9.277 0.2042 0.5252 0.0345 25808TIP3 H133998 1.597 11.391 9.202 0.6931 0.4115 -0.2508 25808TIP3 H233999 1.598 11.391 9.353 -1.4225 -0.0586 -0.2061 25809TIP3 OH234000 5.817 9.191 1.825 -0.5683 0.5258 0.5250 25809TIP3 H134001 5.906 9.197 1.857 -0.4956 -0.3033 0.5001 25809TIP3 H234002 5.777 9.120 1.876 -0.2057 -1.4071 -1.6569 25810TIP3 OH234003 3.545 9.616 1.262 0.4715 -0.0510 0.4377 25810TIP3 H134004 3.564 9.687 1.324 1.2526 0.1982 -0.0777 25810TIP3 H234005 3.509 9.661 1.185 -0.4450 -0.3586 0.6665 25811TIP3 OH234006 9.728 6.948 4.030 -0.0840 -0.1699 0.1253 25811TIP3 H134007 9.720 6.853 4.027 1.5440 -0.4179 1.6712 25811TIP3 H234008 9.807 6.963 4.081 1.2522 1.9794 -2.3216 25812TIP3 OH234009 9.205 3.103 2.740 0.3664 -0.3190 1.0332 25812TIP3 H134010 9.243 3.191 2.744 0.9696 -0.4516 -0.9555 25812TIP3 H234011 9.118 3.113 2.778 0.8275 0.8925 1.8369 25813TIP3 OH234012 1.034 5.293 2.733 -0.0368 -0.6203 0.8094 25813TIP3 H134013 1.099 5.287 2.663 0.0551 1.3366 0.6847 25813TIP3 H234014 1.085 5.314 2.811 -0.4363 0.1797 0.8605 25814TIP3 OH234015 11.832 8.015 12.437 -0.1038 -0.1679 -0.3622 25814TIP3 H134016 11.749 8.012 12.485 0.1636 -1.0859 0.0592 25814TIP3 H234017 11.822 8.089 12.377 -1.0809 -0.0318 -0.0504 25815TIP3 OH234018 1.386 8.949 9.285 -0.2118 -0.1405 0.0262 25815TIP3 H134019 1.301 8.912 9.262 -0.5164 1.0575 -0.9265 25815TIP3 H234020 1.368 9.043 9.295 1.3896 0.5358 -2.5106 25816TIP3 OH234021 7.884 8.066 0.130 0.2741 0.4109 -0.4604 25816TIP3 H134022 7.798 8.107 0.137 1.6728 3.3234 2.4320 25816TIP3 H234023 7.878 7.990 0.188 -0.2805 0.7261 -0.0897 25817TIP3 OH234024 10.001 10.441 8.465 -0.7726 0.3900 0.3582 25817TIP3 H134025 9.944 10.364 8.469 0.5795 -0.6202 0.9282 25817TIP3 H234026 9.958 10.499 8.402 -1.1185 -1.4178 -1.1727 25818TIP3 OH234027 7.304 6.171 4.293 -0.3595 0.3047 -0.0671 25818TIP3 H134028 7.339 6.194 4.379 0.5760 1.8565 -0.8107 25818TIP3 H234029 7.215 6.204 4.294 -0.1996 0.7378 0.1466 25819TIP3 OH234030 6.374 9.503 8.323 0.0808 -0.0894 -0.8867 25819TIP3 H134031 6.401 9.582 8.278 -1.5418 -0.7328 -3.1595 25819TIP3 H234032 6.279 9.514 8.336 0.3003 -0.4243 1.4588 25820TIP3 OH234033 10.955 4.112 4.660 0.1308 0.2092 -0.6695 25820TIP3 H134034 10.864 4.141 4.662 0.0123 -0.0698 -1.5082 25820TIP3 H234035 10.959 4.041 4.725 -0.2314 0.2789 -0.5694 25821TIP3 OH234036 2.019 0.024 0.422 -0.2584 0.0048 0.0686 25821TIP3 H134037 2.004 0.104 0.372 -0.1303 0.4720 0.7641 25821TIP3 H234038 1.953 0.025 0.491 -0.0293 -0.3061 0.2993 25822TIP3 OH234039 0.026 3.116 4.204 0.7016 -0.0658 0.2785 25822TIP3 H134040 0.065 3.193 4.163 3.0597 -1.3820 -0.1566 25822TIP3 H234041 0.051 3.122 4.296 -0.1218 0.2412 0.4958 25823TIP3 OH234042 4.705 9.133 10.273 -0.0554 0.0510 -0.1719 25823TIP3 H134043 4.635 9.090 10.322 0.4536 1.4180 1.8446 25823TIP3 H234044 4.719 9.216 10.318 0.2133 1.5971 -2.8589 25824TIP3 OH234045 9.791 8.060 4.062 -0.4078 1.0665 -0.4454 25824TIP3 H134046 9.742 8.143 4.051 -0.1460 1.5831 1.8640 25824TIP3 H234047 9.883 8.086 4.055 -0.3478 0.7896 -0.6845 25825TIP3 OH234048 0.271 6.506 1.745 -0.3135 -0.1127 -0.2181 25825TIP3 H134049 0.195 6.451 1.762 -0.1525 0.0214 1.0479 25825TIP3 H234050 0.243 6.565 1.675 -0.4238 -1.9058 -1.7439 25826TIP3 OH234051 5.221 8.298 2.302 0.3460 0.7515 -0.6955 25826TIP3 H134052 5.162 8.309 2.228 -1.9460 3.4868 1.3231 25826TIP3 H234053 5.190 8.220 2.347 -2.1196 2.2813 0.4837 25827TIP3 OH234054 10.986 10.032 1.830 -0.3484 0.1605 -0.0490 25827TIP3 H134055 10.990 9.988 1.915 -0.6333 1.2911 0.5600 25827TIP3 H234056 10.905 10.083 1.833 0.0991 0.9202 -0.6472 25828TIP3 OH234057 5.100 6.230 1.371 -0.2640 0.3213 0.3315 25828TIP3 H134058 5.043 6.195 1.302 -0.6639 0.1805 0.7298 25828TIP3 H234059 5.189 6.208 1.342 -0.4216 0.3061 -0.1608 25829TIP3 OH234060 6.261 0.650 12.707 1.0034 -0.0000 -0.3187 25829TIP3 H134061 6.295 0.562 12.723 -2.6783 -1.5320 -0.1128 25829TIP3 H234062 6.254 0.657 12.612 0.4043 -0.3290 -0.3022 25830TIP3 OH234063 1.933 9.320 2.838 -0.0849 -0.0057 0.2734 25830TIP3 H134064 2.004 9.381 2.819 -1.3327 1.6234 0.6002 25830TIP3 H234065 1.922 9.269 2.758 1.7045 -0.5908 0.3637 25831TIP3 OH234066 7.358 8.161 4.767 0.0058 0.1178 -0.3236 25831TIP3 H134067 7.314 8.229 4.820 0.3201 -0.3566 0.5620 25831TIP3 H234068 7.344 8.080 4.816 -0.8796 -0.5792 -1.6711 25832TIP3 OH234069 9.468 5.085 8.493 0.5162 0.3421 -0.1528 25832TIP3 H134070 9.414 5.006 8.502 1.2534 -0.1434 0.0859 25832TIP3 H234071 9.480 5.094 8.398 1.5395 -0.6117 -0.1301 25833TIP3 OH234072 2.313 4.137 12.893 0.7918 -0.3941 -0.5682 25833TIP3 H134073 2.298 4.063 12.835 0.1180 -1.5313 0.9742 25833TIP3 H234074 2.325 4.098 12.980 1.2588 1.2557 0.1601 25834TIP3 OH234075 11.440 6.752 3.111 -0.0762 -0.3071 -0.2497 25834TIP3 H134076 11.408 6.667 3.080 -0.2708 -1.0533 1.8524 25834TIP3 H234077 11.501 6.730 3.182 -1.3011 1.3157 1.3816 25835TIP3 OH234078 11.306 8.076 2.671 0.4089 0.0730 -0.5041 25835TIP3 H134079 11.342 8.013 2.733 1.4189 -1.7061 -2.7532 25835TIP3 H234080 11.229 8.112 2.714 1.3031 -0.7460 1.9201 25836TIP3 OH234081 9.325 2.426 11.225 -0.3149 -0.5714 0.1512 25836TIP3 H134082 9.317 2.521 11.220 1.8201 -0.2640 1.1121 25836TIP3 H234083 9.321 2.407 11.319 2.7819 -0.9386 0.3074 25837TIP3 OH234084 4.990 9.848 11.808 0.3256 -0.0530 0.4783 25837TIP3 H134085 4.975 9.938 11.835 1.0233 -0.2532 1.6168 25837TIP3 H234086 5.069 9.852 11.754 0.9628 -0.0966 1.3786 25838TIP3 OH234087 0.803 7.519 4.235 -0.3496 -0.0262 -0.4977 25838TIP3 H134088 0.811 7.438 4.284 -1.1077 -0.4513 -1.0558 25838TIP3 H234089 0.724 7.561 4.270 0.5813 0.9902 0.4967 25839TIP3 OH234090 2.382 0.155 11.058 0.4555 -0.2697 -0.6783 25839TIP3 H134091 2.478 0.148 11.054 0.5288 0.7853 -1.0992 25839TIP3 H234092 2.366 0.231 11.113 -0.1665 -0.8339 -0.0708 25840TIP3 OH234093 4.639 6.559 1.328 0.1426 -0.2907 0.4491 25840TIP3 H134094 4.722 6.590 1.291 -0.3598 -0.7384 -1.1569 25840TIP3 H234095 4.652 6.466 1.342 -0.4632 -0.6249 -1.0204 25841TIP3 OH234096 7.091 9.662 2.952 -0.1367 -0.0876 0.5575 25841TIP3 H134097 7.180 9.698 2.955 -0.2390 0.2612 -0.2409 25841TIP3 H234098 7.038 9.733 2.916 -0.5937 -0.5559 0.2924 25842TIP3 OH234099 11.157 9.755 3.152 0.5265 0.0001 0.0813 25842TIP3 H134100 11.090 9.716 3.096 0.6510 -1.6882 1.0193 25842TIP3 H234101 11.170 9.843 3.118 -1.8145 0.2075 -0.4338 25843TIP3 OH234102 1.414 9.409 3.179 0.1552 0.1998 0.4079 25843TIP3 H134103 1.452 9.356 3.109 0.5101 0.5543 0.3272 25843TIP3 H234104 1.341 9.456 3.137 0.6925 0.8090 0.1416 25844TIP3 OH234105 2.170 6.512 12.117 -0.1455 0.4526 -0.0587 25844TIP3 H134106 2.214 6.429 12.098 -0.1652 0.0655 1.4792 25844TIP3 H234107 2.240 6.573 12.136 -0.1510 -0.3925 3.3141 25845TIP3 OH234108 5.706 11.495 0.631 -0.4588 -0.1687 -0.5120 25845TIP3 H134109 5.787 11.526 0.590 -1.2218 -0.1251 -2.0624 25845TIP3 H234110 5.709 11.532 0.719 1.7570 -1.1487 -0.0860 25846TIP3 OH234111 5.878 11.125 12.954 -0.3242 0.3017 0.1510 25846TIP3 H134112 5.864 11.171 12.871 -0.3632 -0.4853 -0.2886 25846TIP3 H234113 5.972 11.107 12.955 -0.2936 0.4683 0.3696 25847TIP3 OH234114 9.089 10.987 10.175 -0.1724 -0.5522 -0.4261 25847TIP3 H134115 9.176 10.949 10.160 0.1091 0.4709 -1.5199 25847TIP3 H234116 9.068 10.963 10.265 1.5349 -0.2743 0.0921 25848TIP3 OH234117 7.695 6.277 11.771 0.0257 0.2564 1.1671 25848TIP3 H134118 7.714 6.251 11.861 0.2362 0.6331 1.2332 25848TIP3 H234119 7.601 6.262 11.761 0.1617 -0.6879 1.1448 25849TIP3 OH234120 9.473 10.872 0.642 -0.0989 0.0433 0.2307 25849TIP3 H134121 9.399 10.836 0.690 -0.8000 0.4125 -0.5410 25849TIP3 H234122 9.456 10.849 0.550 0.4095 0.6895 -0.0375 25850TIP3 OH234123 4.081 4.802 1.567 0.3258 -0.8815 -0.0178 25850TIP3 H134124 4.043 4.811 1.480 -2.4917 0.1830 1.2047 25850TIP3 H234125 4.138 4.725 1.561 -1.4678 -2.1363 -2.2481 25851TIP3 OH234126 5.860 8.798 3.865 -0.0798 -0.3844 -0.0641 25851TIP3 H134127 5.936 8.792 3.923 0.9780 1.4140 -1.1542 25851TIP3 H234128 5.806 8.723 3.889 1.4891 -1.1011 1.5216 25852TIP3 OH234129 7.004 8.072 2.919 -0.4652 0.5692 -0.8734 25852TIP3 H134130 7.019 8.028 3.003 -0.2377 0.1849 -1.1134 25852TIP3 H234131 6.909 8.086 2.916 -0.2729 2.3838 0.3381 25853TIP3 OH234132 8.336 10.940 1.188 -0.2475 0.2220 -0.7377 25853TIP3 H134133 8.399 10.871 1.204 0.9713 1.0213 -1.8422 25853TIP3 H234134 8.368 11.015 1.239 0.6062 1.0910 -2.4491 25854TIP3 OH234135 1.843 5.851 0.300 0.0212 -0.1809 0.3502 25854TIP3 H134136 1.917 5.796 0.329 1.1838 -0.3124 -2.5215 25854TIP3 H234137 1.885 5.928 0.263 -1.3495 0.2684 -0.3065 25855TIP3 OH234138 2.585 8.124 2.335 0.7537 0.0579 0.0011 25855TIP3 H134139 2.489 8.120 2.331 0.7450 -0.4748 0.5329 25855TIP3 H234140 2.604 8.162 2.420 1.0117 -0.1931 0.0577 25856TIP3 OH234141 4.808 2.111 1.049 -0.4614 0.1553 0.1417 25856TIP3 H134142 4.791 2.071 0.964 -0.7492 -0.7079 0.5897 25856TIP3 H234143 4.797 2.205 1.035 -2.6051 -0.1153 -0.3054 25857TIP3 OH234144 1.174 10.308 0.052 -0.0973 0.2729 -0.4578 25857TIP3 H134145 1.089 10.309 0.008 -0.0162 0.2188 -0.6204 25857TIP3 H234146 1.173 10.228 0.105 -0.5841 0.8591 0.4274 25858TIP3 OH234147 8.675 5.417 11.786 -0.2306 -0.2130 0.1133 25858TIP3 H134148 8.770 5.416 11.791 -0.0206 -0.4188 -2.5068 25858TIP3 H234149 8.654 5.499 11.741 -1.5433 1.1060 2.8297 25859TIP3 OH234150 9.022 8.219 8.719 -0.0756 0.2209 -0.1404 25859TIP3 H134151 9.019 8.289 8.653 0.3927 0.7335 0.3718 25859TIP3 H234152 8.977 8.145 8.677 0.8464 0.2942 -1.3261 25860TIP3 OH234153 7.533 2.680 11.748 0.1121 -0.0269 -1.0191 25860TIP3 H134154 7.453 2.703 11.700 0.6057 -2.0823 -2.9980 25860TIP3 H234155 7.504 2.618 11.814 -0.5494 2.7083 1.4245 25861TIP3 OH234156 2.129 4.323 3.448 -0.5100 0.0062 0.3231 25861TIP3 H134157 2.113 4.413 3.479 0.1285 0.4755 -0.6633 25861TIP3 H234158 2.206 4.330 3.393 -2.1666 -0.5771 -2.2371 25862TIP3 OH234159 6.215 5.555 1.299 -0.0773 -0.0730 -0.6372 25862TIP3 H134160 6.136 5.555 1.245 0.1045 -1.8573 -0.9752 25862TIP3 H234161 6.183 5.556 1.389 -0.5177 -1.2281 -0.7690 25863TIP3 OH234162 5.754 6.418 0.717 0.1812 0.2308 -0.6429 25863TIP3 H134163 5.744 6.494 0.774 0.6138 2.5839 -3.4640 25863TIP3 H234164 5.676 6.419 0.662 1.2506 0.0662 -2.2369 25864TIP3 OH234165 7.048 4.354 9.986 0.3198 -0.1362 -0.1098 25864TIP3 H134166 7.060 4.265 10.020 0.4841 -0.9892 -2.2254 25864TIP3 H234167 6.985 4.344 9.914 1.1212 1.2727 -1.0601 25865TIP3 OH234168 0.445 10.185 0.306 0.5755 0.0475 -0.1873 25865TIP3 H134169 0.482 10.265 0.269 1.6180 -1.1238 -1.8038 25865TIP3 H234170 0.471 10.187 0.398 -0.8034 2.3178 0.2066 25866TIP3 OH234171 3.211 3.207 2.936 -0.2245 -0.2792 0.5196 25866TIP3 H134172 3.157 3.129 2.947 -1.8530 1.0306 2.8738 25866TIP3 H234173 3.205 3.227 2.843 0.5768 -3.1024 -0.2382 25867TIP3 OH234174 5.086 10.581 0.966 0.0176 -0.1834 -0.1437 25867TIP3 H134175 5.053 10.657 1.014 -2.1519 -0.6974 -0.7254 25867TIP3 H234176 5.094 10.613 0.876 1.4554 0.0005 0.0211 25868TIP3 OH234177 11.601 10.405 11.568 0.1276 0.3241 -0.4635 25868TIP3 H134178 11.578 10.312 11.560 -0.3459 0.4290 -0.3376 25868TIP3 H234179 11.670 10.406 11.634 -1.6051 0.3072 1.4361 25869TIP3 OH234180 3.445 9.099 8.883 0.5943 -0.3880 -0.3789 25869TIP3 H134181 3.530 9.107 8.840 1.3374 -0.7764 0.9518 25869TIP3 H234182 3.401 9.029 8.836 1.4192 -0.8582 -0.4731 25870TIP3 OH234183 9.073 11.747 1.201 -0.5615 0.3297 0.3867 25870TIP3 H134184 9.086 11.654 1.182 -0.6927 0.1985 0.9245 25870TIP3 H234185 9.077 11.789 1.116 -1.1635 -0.2472 0.0648 25871TIP3 OH234186 6.213 2.946 7.506 -0.7137 -0.5024 -0.1784 25871TIP3 H134187 6.270 2.877 7.471 1.5065 0.5162 1.1608 25871TIP3 H234188 6.274 3.013 7.536 -2.7655 2.1308 -1.4862 25872TIP3 OH234189 11.070 2.293 10.127 0.3222 0.1285 -0.0787 25872TIP3 H134190 11.018 2.363 10.089 -1.6722 -1.3868 -0.3082 25872TIP3 H234191 11.113 2.333 10.203 0.7438 2.0227 -1.2687 25873TIP3 OH234192 8.628 2.924 12.180 0.7408 0.0087 -0.1576 25873TIP3 H134193 8.567 2.864 12.138 0.1563 -0.3357 1.1393 25873TIP3 H234194 8.587 2.946 12.264 1.9821 0.4705 0.3538 25874TIP3 OH234195 2.995 3.341 3.148 0.0950 0.2659 0.4527 25874TIP3 H134196 3.004 3.268 3.210 0.1838 -1.2309 -1.2257 25874TIP3 H234197 3.085 3.369 3.131 0.0351 1.1637 1.4909 25875TIP3 OH234198 9.595 11.571 4.443 0.2882 -0.0839 -0.8233 25875TIP3 H134199 9.653 11.609 4.509 -0.7067 1.7243 -0.9254 25875TIP3 H234200 9.570 11.645 4.388 -1.7339 -0.8880 -1.0619 25876TIP3 OH234201 4.988 8.650 3.530 0.3440 -0.2645 0.1739 25876TIP3 H134202 4.936 8.727 3.556 1.4144 0.6705 -0.3901 25876TIP3 H234203 5.076 8.669 3.561 0.8153 -0.8570 -0.7695 25877TIP3 OH234204 2.443 2.916 4.159 0.2013 -0.2683 -0.1592 25877TIP3 H134205 2.398 2.844 4.204 -2.0960 0.5257 -1.0626 25877TIP3 H234206 2.495 2.958 4.227 0.8048 -2.1344 0.6028 25878TIP3 OH234207 11.218 6.546 12.263 -0.2325 -0.3266 -0.4003 25878TIP3 H134208 11.158 6.584 12.328 0.5701 0.2087 0.0528 25878TIP3 H234209 11.291 6.513 12.315 0.7644 0.7568 -1.0538 25879TIP3 OH234210 1.854 8.133 10.625 -0.3731 0.6363 0.6867 25879TIP3 H134211 1.851 8.090 10.711 -1.2145 1.6366 1.1688 25879TIP3 H234212 1.931 8.190 10.629 0.5265 -0.4891 0.1786 25880TIP3 OH234213 4.077 11.425 9.269 -0.6477 0.0465 -0.3068 25880TIP3 H134214 4.102 11.380 9.350 -2.8946 -1.9076 -0.5920 25880TIP3 H234215 4.030 11.503 9.298 0.8394 0.7701 0.2220 25881TIP3 OH234216 1.022 6.800 10.785 0.4130 -0.2615 0.4921 25881TIP3 H134217 1.070 6.744 10.725 -0.2633 -1.0672 0.6925 25881TIP3 H234218 1.085 6.822 10.853 1.2154 0.7264 -0.5246 25882TIP3 OH234219 4.704 1.146 2.917 -0.5627 -0.5974 -0.1643 25882TIP3 H134220 4.788 1.182 2.888 -0.1280 -1.3375 0.1534 25882TIP3 H234221 4.655 1.222 2.948 0.0173 -0.1646 -0.2964 25883TIP3 OH234222 2.062 9.611 11.757 0.0635 -0.4819 0.1421 25883TIP3 H134223 2.059 9.707 11.755 -0.0754 -0.4928 -1.3559 25883TIP3 H234224 2.123 9.588 11.687 0.2627 -1.4902 0.6380 25884TIP3 OH234225 4.374 2.914 0.029 0.2166 0.0857 -0.1114 25884TIP3 H134226 4.334 2.837 0.070 0.1223 0.2571 0.1236 25884TIP3 H234227 4.337 2.988 0.078 -0.3117 0.3249 -0.8567 25885TIP3 OH234228 5.835 6.161 0.789 0.4010 0.5346 0.4017 25885TIP3 H134229 5.915 6.116 0.814 1.1801 1.1976 -0.8154 25885TIP3 H234230 5.863 6.250 0.766 -0.5571 0.5703 -0.7272 25886TIP3 OH234231 5.933 7.415 9.933 -0.0256 0.1052 0.4515 25886TIP3 H134232 5.851 7.375 9.904 -0.3550 0.3523 1.0192 25886TIP3 H234233 5.991 7.408 9.857 -1.0394 1.2489 -0.4836 25887TIP3 OH234234 9.572 0.405 3.855 -0.2758 -0.0491 0.0775 25887TIP3 H134235 9.516 0.451 3.792 -0.1419 0.0350 0.0180 25887TIP3 H234236 9.611 0.334 3.805 1.2173 1.0657 -0.4289 25888TIP3 OH234237 0.645 8.481 10.904 0.3073 -0.0314 -0.2492 25888TIP3 H134238 0.575 8.444 10.957 1.4993 -2.8281 -0.4596 25888TIP3 H234239 0.677 8.555 10.955 -0.5637 -0.7807 1.4561 25889TIP3 OH234240 9.447 5.085 3.726 -0.3602 0.6425 0.2835 25889TIP3 H134241 9.364 5.056 3.764 0.9974 -0.4946 2.6478 25889TIP3 H234242 9.432 5.176 3.703 -2.0085 0.7235 1.4817 25890TIP3 OH234243 4.019 7.147 3.550 0.0503 -0.3986 0.0407 25890TIP3 H134244 3.949 7.148 3.616 -0.8735 -1.6043 -0.8852 25890TIP3 H234245 3.995 7.216 3.488 0.2990 -0.0595 0.3123 25891TIP3 OH234246 1.689 5.723 2.782 -0.0636 -0.1555 0.0681 25891TIP3 H134247 1.676 5.639 2.737 2.2127 -3.0152 4.0078 25891TIP3 H234248 1.784 5.734 2.787 -0.2884 1.8756 0.9639 25892TIP3 OH234249 2.014 9.395 12.676 0.1929 -0.2475 -0.3218 25892TIP3 H134250 2.098 9.349 12.679 0.3866 -0.2320 -2.9844 25892TIP3 H234251 1.966 9.362 12.752 1.7492 -1.9932 -0.0163 25893TIP3 OH234252 3.558 5.739 9.728 -0.6195 -0.0168 -0.3300 25893TIP3 H134253 3.603 5.677 9.786 -0.9996 -0.9044 -0.9498 25893TIP3 H234254 3.500 5.684 9.675 -1.1231 0.9031 -0.7633 25894TIP3 OH234255 0.713 8.230 4.691 0.0796 -0.4369 0.0508 25894TIP3 H134256 0.663 8.173 4.632 1.6889 2.5007 -4.7611 25894TIP3 H234257 0.801 8.192 4.693 -0.0244 -0.6539 0.8655 25895TIP3 OH234258 9.240 6.397 9.939 0.4345 0.1112 0.0610 25895TIP3 H134259 9.169 6.343 9.906 0.2787 0.9345 -0.9930 25895TIP3 H234260 9.309 6.334 9.963 -0.9579 -0.7810 2.0446 25896TIP3 OH234261 5.614 5.214 1.206 0.4008 0.9419 -0.1871 25896TIP3 H134262 5.528 5.185 1.173 0.6704 0.7361 -0.7166 25896TIP3 H234263 5.676 5.149 1.172 0.7617 1.0454 0.2613 25897TIP3 OH234264 1.224 9.344 3.574 0.1812 0.3287 -0.7683 25897TIP3 H134265 1.233 9.250 3.592 0.5472 0.3128 -1.0328 25897TIP3 H234266 1.129 9.357 3.566 0.1886 -0.2734 -2.0565 25898TIP3 OH234267 4.966 10.311 10.659 -0.0011 0.2877 0.0343 25898TIP3 H134268 4.908 10.364 10.603 0.2732 0.4679 -0.0796 25898TIP3 H234269 4.906 10.263 10.716 -0.2418 1.3487 0.7128 25899TIP3 OH234270 4.822 9.074 0.234 -0.6763 0.2795 0.1694 25899TIP3 H134271 4.784 8.987 0.250 1.2053 -0.4588 0.9002 25899TIP3 H234272 4.911 9.068 0.268 0.4907 1.6164 -2.3627 25900TIP3 OH234273 7.890 7.695 11.657 0.5753 0.1090 0.1333 25900TIP3 H134274 7.854 7.686 11.745 -0.7344 0.6404 -0.3195 25900TIP3 H234275 7.984 7.706 11.670 0.6040 -1.3280 1.3687 25901TIP3 OH234276 0.950 2.297 11.267 0.3365 0.1891 0.0642 25901TIP3 H134277 0.984 2.209 11.252 1.6371 0.2247 2.3643 25901TIP3 H234278 0.886 2.286 11.337 -0.8772 0.8590 -0.8920 25902TIP3 OH234279 11.816 3.720 12.577 -0.2979 -0.1051 0.7996 25902TIP3 H134280 11.830 3.626 12.581 0.5436 0.0341 1.4823 25902TIP3 H234281 11.767 3.741 12.656 -2.5377 -0.2666 -0.4827 25903TIP3 OH234282 7.686 6.947 2.151 -0.2889 0.1042 -0.4901 25903TIP3 H134283 7.660 6.910 2.235 2.7367 -1.2086 -0.0116 25903TIP3 H234284 7.653 6.885 2.086 -1.9397 0.7088 -0.2794 25904TIP3 OH234285 9.233 3.081 1.279 -0.7243 -0.2626 0.5219 25904TIP3 H134286 9.286 3.129 1.342 2.0770 -1.2806 -0.8726 25904TIP3 H234287 9.236 3.135 1.199 -2.8144 0.2097 0.7241 25905TIP3 OH234288 5.615 11.182 12.182 0.4309 0.1130 -0.2667 25905TIP3 H134289 5.575 11.219 12.261 -0.7929 -0.7042 -0.4716 25905TIP3 H234290 5.635 11.092 12.206 0.8017 0.0938 -0.6440 25906TIP3 OH234291 0.048 8.788 4.993 0.6467 0.8198 -0.3767 25906TIP3 H134292 0.080 8.852 5.057 1.9228 1.4261 -1.5697 25906TIP3 H234293 0.021 8.841 4.918 -1.1793 0.1515 -0.2461 25907TIP3 OH234294 6.918 0.932 1.583 -0.3587 -0.6867 -0.5101 25907TIP3 H134295 6.863 1.009 1.602 0.3587 -0.0004 -1.1688 25907TIP3 H234296 6.859 0.858 1.594 -1.0422 -0.0556 0.2507 25908TIP3 OH234297 10.573 2.024 2.933 0.1242 0.6969 -0.1311 25908TIP3 H134298 10.519 1.953 2.968 -0.9976 1.6606 0.1415 25908TIP3 H234299 10.516 2.100 2.933 0.2908 0.9377 -3.3791 25909TIP3 OH234300 7.879 6.526 10.134 -0.3846 -0.3235 -0.1210 25909TIP3 H134301 7.959 6.573 10.154 0.8416 -2.0876 -0.6320 25909TIP3 H234302 7.834 6.519 10.218 1.6325 -2.1512 0.9006 25910TIP3 OH234303 7.936 9.707 4.991 0.0335 0.0080 -0.1225 25910TIP3 H134304 7.923 9.741 5.080 -0.8569 -0.6778 0.0209 25910TIP3 H234305 7.946 9.786 4.937 -2.0746 0.5505 0.1944 25911TIP3 OH234306 2.387 9.942 3.114 -0.0557 0.3425 0.1293 25911TIP3 H134307 2.311 9.919 3.167 0.4427 2.4296 1.9287 25911TIP3 H234308 2.350 9.983 3.036 -0.7776 -0.6626 -0.0778 25912TIP3 OH234309 0.823 5.712 11.545 -0.5862 0.1750 0.1106 25912TIP3 H134310 0.744 5.669 11.579 -1.0010 -0.8536 -1.9940 25912TIP3 H234311 0.810 5.714 11.450 2.0089 -0.2158 -0.3317 25913TIP3 OH234312 7.690 9.776 1.742 -0.0909 0.3504 0.0362 25913TIP3 H134313 7.608 9.749 1.784 -0.3926 0.9712 -0.1533 25913TIP3 H234314 7.671 9.774 1.648 0.4998 -0.7541 -0.0790 25914TIP3 OH234315 11.644 6.733 2.549 -0.2941 0.2231 0.0288 25914TIP3 H134316 11.611 6.695 2.467 -1.1445 -1.2930 1.0172 25914TIP3 H234317 11.711 6.672 2.579 0.6378 1.2254 0.0495 25915TIP3 OH234318 7.921 8.805 8.197 -0.1168 -0.3333 -0.4495 25915TIP3 H134319 7.978 8.728 8.193 1.2629 0.6091 0.1444 25915TIP3 H234320 7.894 8.820 8.107 1.3982 -0.2476 -0.9213 25916TIP3 OH234321 10.952 4.337 1.367 -0.2136 0.1820 -0.2611 25916TIP3 H134322 10.976 4.244 1.367 -1.4583 -0.1687 -1.1475 25916TIP3 H234323 11.036 4.383 1.363 0.4109 -0.9659 -2.0239 25917TIP3 OH234324 3.804 6.864 1.732 -0.0397 -0.3366 0.6411 25917TIP3 H134325 3.760 6.781 1.720 -0.6860 0.2042 -0.9326 25917TIP3 H234326 3.874 6.845 1.794 0.4714 -2.2754 -0.4520 25918TIP3 OH234327 9.475 3.974 9.927 0.4173 0.1238 0.3791 25918TIP3 H134328 9.479 4.068 9.910 1.8186 0.0312 0.0808 25918TIP3 H234329 9.509 3.964 10.016 0.0602 -0.0763 0.4935 25919TIP3 OH234330 3.811 7.520 9.823 -0.3244 0.3175 -0.1377 25919TIP3 H134331 3.716 7.523 9.824 -0.3237 1.3769 -0.7825 25919TIP3 H234332 3.833 7.495 9.733 0.0128 -2.1771 0.5716 25920TIP3 OH234333 8.791 9.520 3.850 0.0864 -1.0153 -0.2669 25920TIP3 H134334 8.752 9.474 3.775 -0.0450 -0.7434 -0.3653 25920TIP3 H234335 8.718 9.531 3.912 -0.1886 0.1909 -0.7796 25921TIP3 OH234336 2.714 6.918 10.041 0.3042 0.3974 -0.3946 25921TIP3 H134337 2.716 7.003 10.086 1.2664 0.2975 -0.2119 25921TIP3 H234338 2.645 6.927 9.976 0.2740 1.2669 -0.2627 25922TIP3 OH234339 3.013 0.767 0.022 -0.0840 0.1887 0.1829 25922TIP3 H134340 2.989 0.834 -0.042 0.1192 0.2438 0.1622 25922TIP3 H234341 3.076 0.811 0.080 0.1149 -0.0067 0.1196 25923TIP3 OH234342 6.786 11.107 0.848 0.5948 0.0752 0.3555 25923TIP3 H134343 6.742 11.128 0.765 0.7976 1.6256 0.6099 25923TIP3 H234344 6.744 11.163 0.912 1.4467 -0.0463 1.0306 25924TIP3 OH234345 9.939 2.789 1.636 -0.5841 0.2807 -0.4978 25924TIP3 H134346 9.920 2.788 1.730 -2.1388 1.9709 -0.7412 25924TIP3 H234347 9.955 2.881 1.616 -3.2783 0.4218 -2.4049 25925TIP3 OH234348 0.582 10.299 12.578 0.2515 0.9271 0.7117 25925TIP3 H134349 0.619 10.376 12.535 0.8829 0.9388 1.2571 25925TIP3 H234350 0.658 10.243 12.598 0.1296 1.3586 2.6574 25926TIP3 OH234351 4.099 9.094 2.049 0.0463 -0.0983 -0.2530 25926TIP3 H134352 4.064 9.173 2.008 -2.8619 -1.2351 -0.1956 25926TIP3 H234353 4.102 9.116 2.143 0.7933 0.4459 -0.3944 25927TIP3 OH234354 5.900 9.648 12.080 0.7947 -0.5005 0.5548 25927TIP3 H134355 5.807 9.638 12.062 -0.1568 0.9223 3.8548 25927TIP3 H234356 5.927 9.564 12.116 0.6233 -0.7137 0.1880 25928TIP3 OH234357 0.320 1.063 8.169 0.2403 0.0592 0.3688 25928TIP3 H134358 0.361 1.149 8.164 1.2214 -0.4334 -0.7998 25928TIP3 H234359 0.388 1.005 8.203 0.2548 -0.6017 -0.7174 25929TIP3 OH234360 9.259 8.385 8.789 -0.2319 0.6611 -0.1279 25929TIP3 H134361 9.245 8.416 8.700 0.5123 -0.0026 -0.4832 25929TIP3 H234362 9.251 8.290 8.784 -1.2337 0.6764 0.7223 25930TIP3 OH234363 4.883 7.566 3.103 0.0208 0.3450 -0.4967 25930TIP3 H134364 4.897 7.644 3.049 1.9204 -0.0405 -0.6375 25930TIP3 H234365 4.944 7.501 3.067 -0.8861 -0.9171 0.1833 25931TIP3 OH234366 9.594 11.352 10.279 -0.7041 0.2710 -0.4431 25931TIP3 H134367 9.532 11.408 10.327 0.3782 1.0044 0.1308 25931TIP3 H234368 9.674 11.404 10.274 0.3573 -1.2437 0.1367 25932TIP3 OH234369 1.160 8.538 10.431 0.0169 0.5904 0.5736 25932TIP3 H134370 1.160 8.449 10.467 -0.0586 0.9666 1.5104 25932TIP3 H234371 1.235 8.539 10.372 1.4540 0.5934 2.3150 25933TIP3 OH234372 6.046 3.941 9.452 0.2714 -0.0882 0.4906 25933TIP3 H134373 6.063 3.910 9.363 -0.8203 -0.2829 0.3393 25933TIP3 H234374 6.040 4.036 9.444 -1.2117 -0.1920 0.0900 25934TIP3 OH234375 0.225 11.102 10.350 -0.5221 0.1876 -0.1277 25934TIP3 H134376 0.216 11.189 10.390 -0.1039 0.7254 -1.1552 25934TIP3 H234377 0.136 11.074 10.331 -0.6089 1.7844 -2.6028 25935TIP3 OH234378 2.030 2.026 2.850 -0.2007 0.1901 0.2499 25935TIP3 H134379 1.992 2.072 2.774 0.1442 -0.1540 -0.1377 25935TIP3 H234380 2.123 2.018 2.828 0.4756 2.4226 1.8582 25936TIP3 OH234381 9.935 1.369 1.498 0.5845 0.1274 0.1187 25936TIP3 H134382 9.964 1.279 1.514 -0.6277 -0.1969 0.6231 25936TIP3 H234383 9.862 1.360 1.437 -0.1778 0.6745 0.9213 25937TIP3 OH234384 4.580 5.793 9.626 -0.1771 0.0641 -0.1767 25937TIP3 H134385 4.530 5.764 9.702 -0.7016 1.5755 0.1010 25937TIP3 H234386 4.621 5.875 9.655 -1.2639 1.2612 -1.8488 25938TIP3 OH234387 10.050 6.081 12.788 0.1510 0.1035 -0.4568 25938TIP3 H134388 9.962 6.080 12.750 -0.7595 -3.4427 1.2166 25938TIP3 H234389 10.049 6.155 12.849 -0.7668 1.5897 -2.2046 25939TIP3 OH234390 4.021 8.646 2.846 -0.4824 -0.0173 -0.1445 25939TIP3 H134391 3.973 8.581 2.897 -0.6396 -1.0350 -1.5462 25939TIP3 H234392 4.068 8.595 2.780 1.1308 1.1032 0.0615 25940TIP3 OH234393 7.829 1.335 9.103 0.1249 -0.5260 -0.4885 25940TIP3 H134394 7.795 1.330 9.013 -0.2832 -1.1584 -0.3071 25940TIP3 H234395 7.825 1.244 9.135 1.4770 -0.5184 -0.2671 25941TIP3 OH234396 2.056 5.357 4.341 -0.0965 -0.7602 -0.3437 25941TIP3 H134397 2.018 5.292 4.399 1.0067 -0.8941 0.2467 25941TIP3 H234398 2.024 5.441 4.374 -0.3171 -0.9039 -0.1927 25942TIP3 OH234399 8.146 8.897 4.424 -0.2812 0.1699 0.3228 25942TIP3 H134400 8.074 8.876 4.364 1.1489 -1.0151 -1.0350 25942TIP3 H234401 8.211 8.942 4.369 2.1729 -3.1234 0.2625 25943TIP3 OH234402 1.646 5.589 11.399 0.0883 0.4552 0.3826 25943TIP3 H134403 1.551 5.575 11.397 0.0820 0.0455 2.1308 25943TIP3 H234404 1.664 5.641 11.321 -1.4963 0.0729 -0.2772 25944TIP3 OH234405 7.151 2.586 11.443 0.0208 0.5448 -0.5717 25944TIP3 H134406 7.097 2.591 11.364 0.0851 -0.8094 -0.7246 25944TIP3 H234407 7.225 2.531 11.418 0.3097 0.5316 0.2864 25945TIP3 OH234408 10.843 11.708 2.032 -0.1463 -0.1295 -0.0004 25945TIP3 H134409 10.891 11.625 2.034 -0.5293 -0.3500 0.1273 25945TIP3 H234410 10.760 11.689 2.075 0.4861 0.7930 1.7219 25946TIP3 OH234411 6.922 3.980 2.863 0.4586 -0.0503 0.7449 25946TIP3 H134412 6.863 3.972 2.787 -0.8756 -1.9599 1.8939 25946TIP3 H234413 6.866 3.960 2.938 2.6648 -2.4287 1.8652 25947TIP3 OH234414 2.276 5.302 9.434 0.6799 -0.5237 -0.2608 25947TIP3 H134415 2.234 5.346 9.507 1.6736 -0.1901 0.1344 25947TIP3 H234416 2.223 5.224 9.419 -0.5999 0.3547 -0.4122 25948TIP3 OH234417 0.286 3.079 4.920 0.1029 0.4209 -0.9367 25948TIP3 H134418 0.375 3.069 4.885 0.9568 -1.7303 1.5509 25948TIP3 H234419 0.285 3.168 4.955 0.8873 0.8479 -1.9182 25949TIP3 OH234420 1.854 7.966 1.541 0.1699 -0.2219 0.3708 25949TIP3 H134421 1.923 7.928 1.486 -0.3315 -0.9929 0.2666 25949TIP3 H234422 1.803 8.020 1.481 1.1964 1.0897 0.6212 25950TIP3 OH234423 8.304 5.165 9.709 0.0976 -0.4864 -0.6122 25950TIP3 H134424 8.222 5.118 9.693 -0.0655 -1.5040 2.5335 25950TIP3 H234425 8.356 5.149 9.630 -2.1389 -1.0403 -2.0762 25951TIP3 OH234426 1.555 6.658 9.314 -0.0697 0.3238 0.5550 25951TIP3 H134427 1.498 6.666 9.237 -0.0473 2.0651 0.6805 25951TIP3 H234428 1.608 6.738 9.312 1.9482 -0.9344 0.7946 25952TIP3 OH234429 1.617 7.822 11.872 -0.6823 0.0587 0.4161 25952TIP3 H134430 1.627 7.902 11.924 -0.9218 1.0296 -0.9650 25952TIP3 H234431 1.534 7.785 11.901 -0.9737 0.7587 0.4994 25953TIP3 OH234432 11.422 8.424 0.907 -0.2265 -0.1301 0.0287 25953TIP3 H134433 11.443 8.489 0.840 2.9095 -1.4562 -0.4199 25953TIP3 H234434 11.435 8.470 0.990 -1.5753 0.7681 -0.2214 25954TIP3 OH234435 8.170 7.006 9.284 -0.0803 -0.1612 -0.1420 25954TIP3 H134436 8.141 7.095 9.305 0.8161 -0.0206 0.5510 25954TIP3 H234437 8.230 6.983 9.354 0.2699 -1.0411 -0.7148 25955TIP3 OH234438 7.162 6.805 10.496 -0.0590 -0.0764 -0.6892 25955TIP3 H134439 7.104 6.857 10.552 0.3969 1.3535 -1.4851 25955TIP3 H234440 7.105 6.740 10.455 -1.0878 1.1344 -1.2632 25956TIP3 OH234441 2.146 5.221 1.210 -0.5010 0.8737 -0.1144 25956TIP3 H134442 2.214 5.285 1.233 -1.3531 2.1315 -0.9903 25956TIP3 H234443 2.149 5.216 1.115 0.3063 -1.2807 -0.0173 25957TIP3 OH234444 1.862 6.456 10.012 -0.1074 -0.2229 -0.0718 25957TIP3 H134445 1.829 6.495 10.093 -1.5150 1.1227 -1.2334 25957TIP3 H234446 1.831 6.514 9.943 0.9340 -1.4137 -1.6108 25958TIP3 OH234447 8.826 4.208 0.470 -0.3471 0.0567 0.4665 25958TIP3 H134448 8.890 4.218 0.541 -0.2189 0.2165 0.3298 25958TIP3 H234449 8.874 4.165 0.400 -0.2624 0.5729 0.1999 25959TIP3 OH234450 0.320 10.564 0.206 0.3089 -0.3261 0.1935 25959TIP3 H134451 0.243 10.525 0.246 1.2858 -2.4140 0.1712 25959TIP3 H234452 0.394 10.522 0.250 1.4394 1.1760 -0.1970 25960TIP3 OH234453 0.883 0.739 2.172 -0.1586 -0.6247 0.4191 25960TIP3 H134454 0.950 0.791 2.127 0.0485 -1.2035 0.0443 25960TIP3 H234455 0.896 0.650 2.139 -0.1796 -1.0119 1.4219 25961TIP3 OH234456 2.162 11.896 0.084 0.1322 0.1585 -0.0541 25961TIP3 H134457 2.145 11.820 0.028 -1.7902 1.9557 -2.1110 25961TIP3 H234458 2.077 11.919 0.121 0.7136 1.1481 0.7387 25962TIP3 OH234459 3.693 11.854 10.259 0.3535 -0.8884 0.4906 25962TIP3 H134460 3.679 11.816 10.346 0.5551 0.1584 0.9972 25962TIP3 H234461 3.781 11.892 10.263 -0.1181 0.2955 0.2802 25963TIP3 OH234462 9.486 6.964 10.641 0.3066 0.3965 0.1004 25963TIP3 H134463 9.490 6.885 10.587 -0.3579 -0.2886 1.0325 25963TIP3 H234464 9.446 6.935 10.723 1.4390 1.3740 1.0372 25964TIP3 OH234465 9.102 0.410 8.919 0.3186 0.3171 0.0273 25964TIP3 H134466 9.088 0.501 8.945 0.2939 0.4276 -0.3556 25964TIP3 H234467 9.033 0.393 8.855 1.0619 0.4234 -0.8320 25965TIP3 OH234468 11.236 10.724 10.943 -0.0747 -0.6578 -0.2287 25965TIP3 H134469 11.288 10.670 11.002 -0.1221 -1.9360 -1.3238 25965TIP3 H234470 11.269 10.813 10.958 0.6223 -1.0849 0.9542 25966TIP3 OH234471 11.012 11.743 10.763 0.2955 -0.1797 -0.9105 25966TIP3 H134472 11.046 11.832 10.773 -1.4788 0.3373 1.3040 25966TIP3 H234473 11.088 11.691 10.736 2.5630 1.1692 2.2516 25967TIP3 OH234474 7.094 11.792 8.293 -0.3657 -0.0704 0.1647 25967TIP3 H134475 7.001 11.806 8.311 -0.6948 -0.3255 -1.1670 25967TIP3 H234476 7.101 11.700 8.270 0.0106 0.1797 -0.7946 25968TIP3 OH234477 6.815 0.616 12.648 -0.4279 -0.2964 0.4847 25968TIP3 H134478 6.734 0.610 12.598 0.3068 1.4653 -1.0233 25968TIP3 H234479 6.846 0.526 12.655 -0.9304 -0.6740 -1.6296 25969TIP3 OH234480 10.908 1.206 12.654 0.5302 -0.4173 0.3835 25969TIP3 H134481 10.889 1.127 12.706 -0.1710 0.1620 1.0424 25969TIP3 H234482 10.828 1.220 12.603 0.5875 -0.0386 0.3957 25970TIP3 OH234483 6.599 11.472 9.812 0.1082 0.1702 -0.4089 25970TIP3 H134484 6.621 11.560 9.783 2.0093 0.0554 0.5283 25970TIP3 H234485 6.511 11.481 9.850 0.3015 1.6705 -0.2483 25971TIP3 OH234486 9.229 1.112 8.053 0.0271 -0.1482 0.2896 25971TIP3 H134487 9.282 1.192 8.059 1.6013 -1.2073 1.5577 25971TIP3 H234488 9.139 1.142 8.059 0.5213 1.6184 -0.4289 25972TIP3 OH234489 2.358 1.375 2.209 -0.3252 -0.5042 0.5691 25972TIP3 H134490 2.319 1.457 2.239 0.2059 0.3313 -0.9335 25972TIP3 H234491 2.283 1.318 2.192 -0.7838 0.2134 0.1295 25973TIP3 OH234492 6.031 7.027 1.157 0.0971 -0.3038 0.3364 25973TIP3 H134493 5.977 7.018 1.235 -1.2491 2.9166 -0.0512 25973TIP3 H234494 6.105 7.081 1.185 1.7188 -2.3382 0.1979 25974TIP3 OH234495 8.458 8.613 11.424 0.5913 0.2590 -0.0291 25974TIP3 H134496 8.435 8.520 11.419 0.3631 0.3760 -1.8217 25974TIP3 H234497 8.375 8.658 11.432 0.5326 0.4039 -1.2941 25975TIP3 OH234498 6.824 7.999 10.261 0.7699 -0.1050 0.6299 25975TIP3 H134499 6.917 7.999 10.283 1.0823 -0.5278 -0.6322 25975TIP3 H234500 6.795 8.089 10.275 2.0010 0.6805 -1.4748 25976TIP3 OH234501 7.833 8.797 2.420 0.0916 -0.1001 0.0617 25976TIP3 H134502 7.780 8.820 2.497 0.2671 0.5922 -0.0202 25976TIP3 H234503 7.832 8.702 2.419 -1.4543 -0.1179 -0.1438 25977TIP3 OH234504 1.873 10.600 10.351 -0.3371 -0.0611 0.1379 25977TIP3 H134505 1.865 10.580 10.444 -0.0223 0.2044 0.2198 25977TIP3 H234506 1.957 10.562 10.325 -0.2041 0.2797 0.0681 25978TIP3 OH234507 10.563 4.461 10.129 0.2067 -0.4217 -0.5751 25978TIP3 H134508 10.627 4.532 10.135 1.2089 -1.2142 -1.4543 25978TIP3 H234509 10.499 4.481 10.198 1.9640 -0.1550 1.0795 25979TIP3 OH234510 9.793 8.501 0.511 0.2261 -0.0971 -0.2935 25979TIP3 H134511 9.739 8.545 0.577 -0.7184 0.2279 -1.2453 25979TIP3 H234512 9.764 8.410 0.514 0.7352 -0.2460 0.2672 25980TIP3 OH234513 9.021 0.327 1.586 -0.9473 -0.0117 0.5742 25980TIP3 H134514 8.948 0.290 1.536 -0.3552 -1.0131 0.4154 25980TIP3 H234515 9.096 0.276 1.558 -0.5957 -0.5965 2.5011 25981TIP3 OH234516 10.969 4.866 10.974 0.5535 -0.0540 -0.0132 25981TIP3 H134517 11.000 4.935 11.033 0.4580 -0.0347 0.0156 25981TIP3 H234518 10.887 4.837 11.013 0.9258 -0.6473 0.3424 25982TIP3 OH234519 2.036 8.891 3.241 -0.0478 -0.2644 -0.3377 25982TIP3 H134520 2.063 8.965 3.186 -0.3636 -0.4834 -0.8004 25982TIP3 H234521 1.940 8.897 3.242 -0.0462 -0.3413 0.0791 25983TIP3 OH234522 9.769 2.248 2.782 0.5506 -0.1395 0.2418 25983TIP3 H134523 9.782 2.301 2.860 0.9482 -2.5585 1.9266 25983TIP3 H234524 9.688 2.201 2.798 -0.2490 0.5217 -1.5973 25984TIP3 OH234525 4.362 0.127 2.775 0.0513 -0.0029 -0.1219 25984TIP3 H134526 4.301 0.199 2.763 -0.2880 -0.1213 0.7638 25984TIP3 H234527 4.382 0.096 2.687 -1.3296 -0.0975 -0.4098 25985TIP3 OH234528 2.100 10.327 10.075 0.1498 -0.2048 0.5154 25985TIP3 H134529 2.007 10.330 10.053 -0.2205 1.2457 2.0508 25985TIP3 H234530 2.106 10.371 10.160 2.2898 0.0420 0.3014 25986TIP3 OH234531 3.032 10.914 4.365 0.2397 -0.1126 -0.1284 25986TIP3 H134532 3.030 10.952 4.277 1.9578 1.4223 0.4284 25986TIP3 H234533 3.026 10.819 4.351 -0.4728 0.1483 -1.8118 25987TIP3 OH234534 7.193 0.148 10.862 -0.2138 -0.3726 0.1980 25987TIP3 H134535 7.162 0.225 10.813 -0.6001 -1.1702 -0.8465 25987TIP3 H234536 7.112 0.103 10.889 -0.0147 0.1532 1.7713 25988TIP3 OH234537 4.035 7.083 4.279 0.1450 -1.0045 -0.0961 25988TIP3 H134538 4.119 7.048 4.249 0.6647 0.1114 0.0297 25988TIP3 H234539 4.037 7.175 4.254 -0.6753 -0.7594 0.6984 25989TIP3 OH234540 4.702 1.910 11.612 0.3217 -0.1063 0.4252 25989TIP3 H134541 4.717 1.974 11.543 -0.5986 1.1631 1.3607 25989TIP3 H234542 4.644 1.845 11.572 -1.3081 1.3183 0.3477 25990TIP3 OH234543 10.496 5.946 2.483 -0.3419 -0.5684 0.0294 25990TIP3 H134544 10.526 5.891 2.411 -1.7829 -1.1900 -0.1462 25990TIP3 H234545 10.404 5.963 2.463 -0.1586 1.1920 0.5497 25991TIP3 OH234546 1.245 11.103 0.004 -0.4992 -0.1633 -0.3370 25991TIP3 H134547 1.273 11.030 0.060 3.2402 -0.6155 -2.4414 25991TIP3 H234548 1.252 11.180 0.060 3.1437 -0.6008 0.0933 25992TIP3 OH234549 1.575 8.890 9.807 0.1341 0.3706 -0.0276 25992TIP3 H134550 1.552 8.905 9.899 1.9107 -0.8463 0.6659 25992TIP3 H234551 1.666 8.919 9.800 0.1366 0.1074 -1.3242 25993TIP3 OH234552 0.466 5.881 12.897 -0.2355 -0.3395 -0.3502 25993TIP3 H134553 0.492 5.908 12.985 1.2939 -0.2194 -0.8098 25993TIP3 H234554 0.525 5.809 12.876 -1.5219 -1.3299 -0.7647 25994TIP3 OH234555 4.622 4.646 11.128 0.2254 0.6922 -0.4626 25994TIP3 H134556 4.660 4.732 11.146 -1.8330 1.9967 -1.9179 25994TIP3 H234557 4.672 4.613 11.053 1.9623 -0.1016 0.9670 25995TIP3 OH234558 6.397 6.976 0.726 -0.4896 -0.4801 -0.0396 25995TIP3 H134559 6.327 7.026 0.767 -0.5827 -0.9139 0.3422 25995TIP3 H234560 6.352 6.905 0.680 -0.2831 -1.1354 0.7316 25996TIP3 OH234561 1.757 3.073 2.111 0.0064 -0.1692 -0.7059 25996TIP3 H134562 1.670 3.045 2.139 0.0948 -0.3423 -0.6017 25996TIP3 H234563 1.783 3.008 2.046 -0.3757 0.4696 -1.5087 25997TIP3 OH234564 6.408 4.309 12.513 -0.2250 0.1004 -0.4264 25997TIP3 H134565 6.422 4.403 12.508 1.8473 -0.1889 -1.2612 25997TIP3 H234566 6.477 4.278 12.572 -0.5330 -0.9672 -0.6073 25998TIP3 OH234567 5.071 2.573 8.729 -0.1263 -0.2544 0.1137 25998TIP3 H134568 5.108 2.527 8.653 -3.1207 -1.2504 -0.8923 25998TIP3 H234569 5.075 2.509 8.799 -1.5061 -1.0621 -0.4911 25999TIP3 OH234570 5.797 11.041 10.313 -0.1034 -0.2834 0.0803 25999TIP3 H134571 5.722 11.023 10.257 0.0781 0.8940 -0.5773 25999TIP3 H234572 5.762 11.039 10.402 -0.5920 -1.2122 -0.1162 26000TIP3 OH234573 10.772 0.426 1.084 -0.3295 0.1057 -0.6256 26000TIP3 H134574 10.719 0.346 1.090 0.3358 -0.2823 0.3877 26000TIP3 H234575 10.849 0.400 1.035 1.0862 -0.6063 1.7944 26001TIP3 OH234576 0.615 8.132 2.605 -0.0844 -0.8065 -0.0986 26001TIP3 H134577 0.605 8.153 2.512 1.6106 -0.7385 -0.2997 26001TIP3 H234578 0.694 8.180 2.632 -0.3923 -1.0528 1.3068 26002TIP3 OH234579 6.581 0.908 1.663 -0.3733 -0.3634 -0.2580 26002TIP3 H134580 6.544 0.932 1.578 -0.4751 -2.8767 -1.0050 26002TIP3 H234581 6.561 0.815 1.672 -0.8082 -0.0751 2.7668 26003TIP3 OH234582 10.409 4.996 8.353 0.2442 -0.6825 0.4283 26003TIP3 H134583 10.322 5.035 8.341 0.2296 -0.9364 -0.3682 26003TIP3 H234584 10.468 5.055 8.306 0.4450 -0.7474 0.5965 26004TIP3 OH234585 11.046 1.711 11.335 -0.6251 -0.2625 -0.4285 26004TIP3 H134586 11.128 1.724 11.286 0.2637 -3.6144 -0.0333 26004TIP3 H234587 10.981 1.689 11.268 -1.4242 2.6540 -0.7742 26005TIP3 OH234588 2.636 4.745 10.183 -0.3725 -0.2337 -0.1417 26005TIP3 H134589 2.582 4.748 10.262 0.4888 1.1883 0.4384 26005TIP3 H234590 2.577 4.712 10.115 -1.9319 1.0287 0.5139 26006TIP3 OH234591 10.320 8.051 10.774 -0.4714 0.3336 0.0880 26006TIP3 H134592 10.338 8.038 10.681 0.8596 -0.2766 0.4054 26006TIP3 H234593 10.271 8.133 10.779 0.4703 0.9828 -1.0456 26007TIP3 OH234594 10.604 0.999 11.229 0.0034 0.0620 0.0677 26007TIP3 H134595 10.700 1.007 11.228 0.0487 -0.2275 -1.5344 26007TIP3 H234596 10.587 0.920 11.280 0.7765 -1.0256 -1.2861 26008TIP3 OH234597 9.328 8.107 12.324 -0.0638 -0.3056 0.3853 26008TIP3 H134598 9.373 8.183 12.362 0.9173 -2.0687 2.9712 26008TIP3 H234599 9.397 8.056 12.282 -0.5358 -0.3985 -0.3049 26009TIP3 OH234600 10.775 5.020 0.388 0.1334 0.1648 -0.2263 26009TIP3 H134601 10.704 4.993 0.330 -0.7086 1.1887 0.2917 26009TIP3 H234602 10.785 5.114 0.373 1.7723 -0.0446 -0.6786 26010TIP3 OH234603 6.443 9.731 2.855 -0.1080 0.3001 -0.0740 26010TIP3 H134604 6.408 9.642 2.856 2.9916 -1.0862 2.3162 26010TIP3 H234605 6.383 9.780 2.800 -2.8461 -2.8896 -0.2228 26011TIP3 OH234606 1.099 2.389 12.021 -0.1532 -0.4141 -0.1507 26011TIP3 H134607 1.079 2.318 11.960 2.0532 -0.9632 -0.2889 26011TIP3 H234608 1.116 2.465 11.966 -1.4070 -0.0180 -0.0399 26012TIP3 OH234609 8.023 2.847 3.789 0.0233 -0.0451 -0.5247 26012TIP3 H134610 7.962 2.893 3.847 -2.1623 -2.6809 -0.5111 26012TIP3 H234611 8.109 2.870 3.822 -1.0293 1.4918 1.3910 26013TIP3 OH234612 0.418 11.725 8.534 0.0626 -0.5148 -0.2845 26013TIP3 H134613 0.489 11.716 8.471 1.8586 1.7563 1.2824 26013TIP3 H234614 0.360 11.791 8.496 0.3989 -0.1761 -0.2133 26014TIP3 OH234615 3.171 8.426 7.787 1.2217 0.1310 0.2331 26014TIP3 H134616 3.141 8.364 7.853 1.7132 0.5634 0.8751 26014TIP3 H234617 3.094 8.442 7.732 0.5885 0.3747 1.1801 26015TIP3 OH234618 0.411 4.582 12.859 0.1489 0.5381 -0.7916 26015TIP3 H134619 0.383 4.546 12.775 -0.1703 -1.1705 0.0019 26015TIP3 H234620 0.336 4.633 12.889 -0.9116 -1.2788 -0.2166 26016TIP3 OH234621 10.932 3.325 9.239 0.2575 0.6965 -0.6231 26016TIP3 H134622 10.877 3.248 9.248 0.2930 0.8220 0.8298 26016TIP3 H234623 10.925 3.371 9.323 0.3080 2.2343 -1.4108 26017TIP3 OH234624 10.101 4.448 0.854 0.2070 -0.4338 0.0838 26017TIP3 H134625 10.182 4.490 0.825 1.9840 -2.6861 1.4178 26017TIP3 H234626 10.088 4.375 0.793 -2.2114 1.1706 -1.5289 26018TIP3 OH234627 1.841 1.821 10.666 0.0334 -0.2900 -0.6766 26018TIP3 H134628 1.767 1.866 10.708 0.3527 -1.0940 0.7791 26018TIP3 H234629 1.811 1.806 10.576 -1.1665 0.3281 -0.4010 26019TIP3 OH234630 8.668 11.525 2.591 0.1799 0.1032 0.2914 26019TIP3 H134631 8.610 11.598 2.568 -2.3187 -1.9595 -0.4553 26019TIP3 H234632 8.695 11.489 2.507 0.7811 -0.3055 0.6533 26020TIP3 OH234633 7.184 6.185 9.184 0.3775 0.0202 -0.1269 26020TIP3 H134634 7.172 6.149 9.272 1.0663 -1.6412 -0.6754 26020TIP3 H234635 7.279 6.186 9.171 0.4401 2.5447 0.0183 26021TIP3 OH234636 3.394 5.250 9.202 0.0795 -0.0608 0.1569 26021TIP3 H134637 3.466 5.310 9.224 0.2712 -0.0375 -0.4929 26021TIP3 H234638 3.338 5.302 9.143 0.4212 -0.6170 -0.6780 26022TIP3 OH234639 1.757 8.775 1.016 0.4376 0.1116 0.5579 26022TIP3 H134640 1.834 8.780 0.960 1.4886 -1.5887 1.7473 26022TIP3 H234641 1.692 8.729 0.963 1.5042 -1.7099 0.7411 26023TIP3 OH234642 5.889 10.550 0.251 -0.0483 -0.3997 0.7530 26023TIP3 H134643 5.959 10.606 0.287 -0.6791 -0.6522 2.4713 26023TIP3 H234644 5.883 10.477 0.313 -0.6574 -1.2920 -0.3301 26024TIP3 OH234645 2.781 5.975 1.531 -0.3383 -0.3397 -0.0170 26024TIP3 H134646 2.726 5.939 1.600 -0.1881 1.5196 1.1473 26024TIP3 H234647 2.864 5.994 1.574 1.4642 -3.4132 -1.8103 26025TIP3 OH234648 10.041 3.903 4.540 -0.1144 -0.2612 0.3306 26025TIP3 H134649 9.973 3.848 4.501 -0.1026 -0.9735 1.2945 26025TIP3 H234650 10.122 3.874 4.499 -0.1386 -0.8003 0.6554 26026TIP3 OH234651 11.375 1.007 10.060 0.0580 0.1376 0.4771 26026TIP3 H134652 11.304 0.944 10.068 -1.0460 1.3234 0.3603 26026TIP3 H234653 11.341 1.087 10.099 1.0385 0.9551 -0.2783 26027TIP3 OH234654 9.990 6.219 10.621 -0.8039 0.1806 0.2835 26027TIP3 H134655 10.033 6.154 10.677 1.4926 0.4722 -1.0227 26027TIP3 H234656 9.963 6.170 10.544 0.3709 0.6091 -0.4260 26028TIP3 OH234657 4.916 3.195 12.109 -0.3352 -0.0189 -0.3789 26028TIP3 H134658 4.972 3.261 12.069 1.4639 -0.6446 1.0003 26028TIP3 H234659 4.951 3.112 12.078 1.2601 -0.5455 2.4828 26029TIP3 OH234660 5.260 0.635 8.468 0.1219 -0.0640 0.9403 26029TIP3 H134661 5.242 0.701 8.401 -1.3153 -0.1195 1.2518 26029TIP3 H234662 5.180 0.584 8.474 0.7391 -0.9719 1.6893 26030TIP3 OH234663 5.664 11.607 10.037 0.1354 -0.3206 -0.0807 26030TIP3 H134664 5.665 11.594 10.132 -0.5784 0.2940 0.0227 26030TIP3 H234665 5.601 11.543 10.004 0.0741 -0.2546 -0.0928 26031TIP3 OH234666 11.247 3.821 11.541 0.7151 0.7382 -0.9313 26031TIP3 H134667 11.266 3.803 11.449 -0.7816 -0.2546 -1.0750 26031TIP3 H234668 11.329 3.857 11.575 1.9935 -0.9052 -2.1068 26032TIP3 OH234669 2.527 10.121 11.704 -0.2218 -0.6602 -0.2356 26032TIP3 H134670 2.573 10.061 11.763 -0.2549 -0.0552 0.4181 26032TIP3 H234671 2.594 10.182 11.675 -0.2297 -0.8886 -0.7524 26033TIP3 OH234672 9.348 6.709 0.849 0.2718 -0.5787 -0.2617 26033TIP3 H134673 9.435 6.689 0.816 -0.5488 -0.9070 -2.3509 26033TIP3 H234674 9.357 6.796 0.889 1.8945 -1.3232 1.1008 26034TIP3 OH234675 2.206 0.777 11.359 0.2161 0.0602 -0.2603 26034TIP3 H134676 2.290 0.737 11.382 0.6146 0.1661 -1.4779 26034TIP3 H234677 2.189 0.839 11.430 -0.3433 -2.1055 1.6174 26035TIP3 OH234678 11.157 3.242 2.047 -0.4988 -0.3189 0.1780 26035TIP3 H134679 11.101 3.317 2.029 -0.0786 -0.3281 -1.2742 26035TIP3 H234680 11.200 3.264 2.130 -2.8438 -0.4761 1.5246 26036TIP3 OH234681 5.608 7.632 9.209 0.6576 -0.4232 0.6363 26036TIP3 H134682 5.596 7.583 9.128 0.5573 -0.6921 0.8102 26036TIP3 H234683 5.703 7.626 9.226 0.7832 0.2238 0.1779 26037TIP3 OH234684 7.726 8.145 12.018 0.3764 0.3550 -0.1939 26037TIP3 H134685 7.820 8.127 12.021 0.6160 1.5013 -0.4062 26037TIP3 H234686 7.692 8.106 12.098 0.7730 -1.3729 -0.8166 26038TIP3 OH234687 6.346 9.735 10.251 -0.7927 0.2887 -0.1310 26038TIP3 H134688 6.398 9.782 10.185 -0.9308 1.0352 0.2799 26038TIP3 H234689 6.387 9.759 10.335 -1.1813 0.0767 0.1224 26039TIP3 OH234690 3.709 1.486 4.396 -0.3305 -0.1723 1.1156 26039TIP3 H134691 3.654 1.539 4.454 1.4923 1.9401 1.0422 26039TIP3 H234692 3.650 1.458 4.326 -1.2049 2.7719 0.5286 26040TIP3 OH234693 1.603 0.332 12.367 0.0099 0.1196 -0.1051 26040TIP3 H134694 1.623 0.311 12.275 3.0226 0.4349 0.3617 26040TIP3 H234695 1.564 0.420 12.364 -1.1019 -0.3843 -1.1390 26041TIP3 OH234696 3.035 7.247 1.586 -0.1903 -0.6673 -0.0380 26041TIP3 H134697 2.978 7.323 1.580 -0.0978 -0.4970 0.9737 26041TIP3 H234698 3.002 7.186 1.521 -1.5419 -0.5753 0.5331 26042TIP3 OH234699 9.607 8.190 12.307 -0.2551 -0.2618 -0.3549 26042TIP3 H134700 9.535 8.248 12.283 0.6323 1.2008 0.3511 26042TIP3 H234701 9.685 8.246 12.304 1.0377 -2.0121 -2.0671 26043TIP3 OH234702 10.175 9.660 4.078 -0.0730 0.8887 0.1616 26043TIP3 H134703 10.212 9.747 4.066 1.5447 0.3001 0.5918 26043TIP3 H234704 10.125 9.644 3.998 1.5064 1.3212 -0.9665 26044TIP3 OH234705 10.071 3.319 8.437 -0.3218 -0.2182 -0.3072 26044TIP3 H134706 10.083 3.224 8.427 1.3356 0.0179 -0.8929 26044TIP3 H234707 10.024 3.329 8.520 -2.0582 -1.6125 -1.0563 26045TIP3 OH234708 10.292 7.414 12.425 0.5401 -0.2221 -0.3258 26045TIP3 H134709 10.243 7.495 12.443 0.6867 -0.3306 0.6401 26045TIP3 H234710 10.277 7.360 12.503 0.4363 -1.1349 -0.9678 26046TIP3 OH234711 9.339 0.788 4.503 -0.3507 0.2604 0.2106 26046TIP3 H134712 9.312 0.798 4.594 1.5793 1.0420 0.7438 26046TIP3 H234713 9.422 0.835 4.497 2.0995 -3.7173 -0.7107 26047TIP3 OH234714 0.072 0.470 0.272 0.0856 0.2240 0.4593 26047TIP3 H134715 0.083 0.522 0.192 0.9534 -1.5124 -0.6104 26047TIP3 H234716 -0.022 0.471 0.289 -0.0742 0.8372 -0.4314 26048TIP3 OH234717 7.535 7.270 11.834 0.0310 -0.0503 -0.0174 26048TIP3 H134718 7.488 7.352 11.851 1.1675 1.1261 -2.1057 26048TIP3 H234719 7.620 7.283 11.876 0.1899 -0.1874 -0.2978 26049TIP3 OH234720 4.845 6.514 10.255 0.0442 -0.6395 0.2862 26049TIP3 H134721 4.786 6.472 10.193 -1.1391 0.8258 0.3604 26049TIP3 H234722 4.933 6.496 10.221 -0.5647 0.1600 -1.8690 26050TIP3 OH234723 6.841 5.423 8.913 -0.5938 0.5890 0.6265 26050TIP3 H134724 6.876 5.397 8.999 -2.1173 -1.0036 0.8337 26050TIP3 H234725 6.823 5.516 8.921 -0.1763 0.5806 1.8520 26051TIP3 OH234726 11.265 3.373 8.575 -0.0176 -0.1404 -0.2872 26051TIP3 H134727 11.195 3.430 8.544 -0.7631 -0.7714 0.2083 26051TIP3 H234728 11.339 3.433 8.591 -0.6344 0.6150 -0.2114 26052TIP3 OH234729 8.045 7.626 0.818 -0.0983 -0.0741 0.1192 26052TIP3 H134730 8.009 7.542 0.788 0.5054 0.0151 -0.9117 26052TIP3 H234731 8.041 7.621 0.913 -2.0638 -0.3907 0.0628 26053TIP3 OH234732 2.854 8.161 10.199 -0.0865 -0.3149 0.3901 26053TIP3 H134733 2.888 8.092 10.256 -1.1882 -0.9190 0.3478 26053TIP3 H234734 2.763 8.135 10.181 0.1743 -0.0886 -1.5395 26054TIP3 OH234735 1.395 4.536 9.112 0.3206 -0.1138 -0.2094 26054TIP3 H134736 1.403 4.453 9.157 0.7025 0.2071 0.3221 26054TIP3 H234737 1.320 4.525 9.054 0.4303 -0.8566 -0.2172 26055TIP3 OH234738 10.550 1.274 0.637 -0.2406 0.8910 0.0975 26055TIP3 H134739 10.640 1.242 0.643 0.4815 2.1848 -2.3306 26055TIP3 H234740 10.507 1.213 0.576 -0.2533 1.6558 -0.6840 26056TIP3 OH234741 6.885 3.647 1.681 0.0302 0.3921 -0.3205 26056TIP3 H134742 6.976 3.658 1.654 -0.4004 3.3785 -0.8676 26056TIP3 H234743 6.848 3.585 1.618 1.8217 -1.6488 0.4932 26057TIP3 OH234744 3.715 8.158 11.937 -0.5816 0.2879 -0.0744 26057TIP3 H134745 3.699 8.125 11.849 0.4057 2.6851 -1.2374 26057TIP3 H234746 3.646 8.224 11.951 -0.0918 0.6900 0.4994 26058TIP3 OH234747 7.958 1.132 1.988 -0.3722 -0.8421 0.1443 26058TIP3 H134748 7.956 1.046 2.030 2.4460 -0.6504 0.9172 26058TIP3 H234749 8.045 1.136 1.948 -1.5918 0.4700 -2.6230 26059TIP3 OH234750 4.078 4.514 12.205 0.4526 0.3731 0.1254 26059TIP3 H134751 3.999 4.461 12.206 1.3236 -1.0007 -0.6078 26059TIP3 H234752 4.057 4.590 12.259 -1.6422 0.4840 -0.7857 26060TIP3 OH234753 4.590 2.723 3.937 0.1429 -0.0277 0.2843 26060TIP3 H134754 4.622 2.698 4.024 -1.5380 0.6413 1.1505 26060TIP3 H234755 4.634 2.807 3.919 1.2141 -0.6210 0.0389 26061TIP3 OH234756 10.518 3.323 1.466 -0.2537 0.2627 0.2056 26061TIP3 H134757 10.500 3.258 1.534 -0.3688 0.6321 0.5317 26061TIP3 H234758 10.444 3.384 1.471 0.2589 0.8842 0.4709 26062TIP3 OH234759 2.757 2.611 11.837 -0.3473 -0.0329 0.6892 26062TIP3 H134760 2.682 2.565 11.874 -0.0620 -0.0378 1.2672 26062TIP3 H234761 2.821 2.615 11.908 0.7533 -1.2456 -0.1620 26063TIP3 OH234762 6.600 9.036 0.247 0.2579 0.2949 -0.3589 26063TIP3 H134763 6.622 8.956 0.200 -0.8346 0.9663 -2.0944 26063TIP3 H234764 6.571 9.097 0.179 -0.2839 1.7072 1.0751 26064TIP3 OH234765 5.619 0.846 10.193 0.2415 -0.7033 0.2820 26064TIP3 H134766 5.685 0.906 10.157 0.3588 0.3397 2.0934 26064TIP3 H234767 5.598 0.787 10.121 2.0044 -0.0715 -0.8170 26065TIP3 OH234768 11.157 3.174 9.682 -0.1016 -0.4115 -0.4946 26065TIP3 H134769 11.109 3.196 9.761 -1.4392 -1.2596 -1.0439 26065TIP3 H234770 11.163 3.257 9.634 -0.8109 -0.2553 -0.3140 26066TIP3 OH234771 9.902 6.048 12.504 -0.1028 -0.1989 -0.6497 26066TIP3 H134772 9.915 6.085 12.417 -0.4067 -0.6448 -0.8891 26066TIP3 H234773 9.853 6.114 12.552 -0.0846 -0.0252 -0.8687 26067TIP3 OH234774 6.059 2.488 12.423 0.2845 0.4628 0.1056 26067TIP3 H134775 6.149 2.460 12.433 0.0374 -0.7105 -0.7479 26067TIP3 H234776 6.030 2.510 12.511 0.9188 -0.6794 0.6132 26068TIP3 OH234777 1.008 2.887 12.657 0.2632 -0.3260 0.0354 26068TIP3 H134778 1.093 2.926 12.636 0.0828 0.0089 -0.0743 26068TIP3 H234779 1.029 2.817 12.720 1.0039 -2.3996 -2.3440 26069TIP3 OH234780 9.974 8.544 8.945 -0.1212 -0.7272 -0.5628 26069TIP3 H134781 10.039 8.520 9.012 1.0501 1.3464 -0.8802 26069TIP3 H234782 9.918 8.609 8.988 0.2747 0.1840 -1.3860 26070TIP3 OH234783 0.836 0.251 10.643 -0.0047 -0.7072 -0.9880 26070TIP3 H134784 0.808 0.196 10.716 0.0093 0.7950 0.2072 26070TIP3 H234785 0.931 0.241 10.640 0.1492 0.2414 0.1006 26071TIP3 OH234786 7.236 5.717 11.488 -0.1068 -0.1362 0.0699 26071TIP3 H134787 7.142 5.730 11.476 -0.1170 0.2558 0.5599 26071TIP3 H234788 7.243 5.646 11.553 -0.0589 -0.2660 -0.0748 26072TIP3 OH234789 0.257 6.351 4.079 -0.6993 -0.1843 0.1622 26072TIP3 H134790 0.307 6.292 4.022 -0.9592 0.0161 -0.2736 26072TIP3 H234791 0.270 6.316 4.167 -3.3649 -2.7849 -0.3280 26073TIP3 OH234792 2.605 6.307 1.079 0.1847 0.3000 -0.1864 26073TIP3 H134793 2.657 6.298 1.158 -0.2156 -1.4540 -0.0885 26073TIP3 H234794 2.526 6.257 1.096 0.3961 -0.7168 -1.9434 26074TIP3 OH234795 8.730 8.370 9.830 -0.4981 -0.1349 -0.2186 26074TIP3 H134796 8.682 8.427 9.769 -1.6757 -2.4705 -1.6109 26074TIP3 H234797 8.674 8.363 9.907 0.1976 1.4334 0.4851 26075TIP3 OH234798 8.455 2.533 12.503 -0.3116 0.0178 -0.3103 26075TIP3 H134799 8.381 2.479 12.473 1.4842 -2.3006 -0.8846 26075TIP3 H234800 8.446 2.532 12.599 0.0541 -2.0353 -0.2381 26076TIP3 OH234801 5.287 5.690 1.802 -0.2341 -0.0639 0.3286 26076TIP3 H134802 5.294 5.612 1.746 1.3227 0.8309 -0.7920 26076TIP3 H234803 5.373 5.697 1.843 -0.5791 0.7068 0.9310 26077TIP3 OH234804 8.811 4.627 2.842 -0.0695 -0.0462 -0.1972 26077TIP3 H134805 8.719 4.628 2.868 0.1072 -0.8586 0.4871 26077TIP3 H234806 8.851 4.695 2.897 -0.2396 0.2490 -0.4349 26078TIP3 OH234807 5.683 2.132 0.103 0.3968 -0.0433 0.1778 26078TIP3 H134808 5.733 2.107 0.180 -0.1952 0.1271 0.6231 26078TIP3 H234809 5.615 2.064 0.096 -1.5304 1.6036 1.6733 26079TIP3 OH234810 3.760 0.119 1.037 0.1339 0.7240 -0.4609 26079TIP3 H134811 3.685 0.171 1.007 0.0758 2.0889 1.7946 26079TIP3 H234812 3.820 0.118 0.963 -1.8422 0.0593 -2.1476 26080TIP3 OH234813 1.977 8.107 11.870 0.1500 0.2209 -0.2633 26080TIP3 H134814 2.030 8.032 11.898 2.4281 1.5520 -0.7961 26080TIP3 H234815 2.039 8.179 11.861 -2.0051 2.3441 0.6618 26081TIP3 OH234816 6.403 1.695 10.328 -0.2503 -0.3640 0.2303 26081TIP3 H134817 6.476 1.636 10.347 0.1059 0.0184 0.0704 26081TIP3 H234818 6.439 1.757 10.265 -0.4042 0.4622 0.9422 26082TIP3 OH234819 9.617 10.958 1.790 -1.0099 0.4848 -0.0534 26082TIP3 H134820 9.574 11.023 1.847 -3.2553 -0.2635 -0.7924 26082TIP3 H234821 9.603 10.874 1.835 2.4153 0.4172 1.2262 26083TIP3 OH234822 0.012 2.860 9.617 -0.1362 -0.3935 -0.1460 26083TIP3 H134823 0.082 2.881 9.678 -1.3021 -1.2361 1.5810 26083TIP3 H234824 0.053 2.860 9.531 1.9804 -0.9436 0.8151 26084TIP3 OH234825 9.441 6.141 9.603 0.1249 -0.4143 0.2442 26084TIP3 H134826 9.510 6.076 9.591 0.3539 -0.2292 0.5545 26084TIP3 H234827 9.473 6.218 9.555 -0.0901 -0.4868 -0.0199 26085TIP3 OH234828 11.479 7.269 1.389 -0.0426 -0.3622 -0.2507 26085TIP3 H134829 11.416 7.274 1.317 0.6571 -0.3112 -0.8723 26085TIP3 H234830 11.468 7.181 1.424 -2.3630 0.4687 1.4489 26086TIP3 OH234831 8.067 11.060 12.732 0.3548 0.0025 -0.0829 26086TIP3 H134832 7.986 11.035 12.689 1.3664 -1.0747 -1.4584 26086TIP3 H234833 8.078 10.995 12.802 -1.1338 1.5751 1.7279 26087TIP3 OH234834 9.296 9.922 0.512 -0.4079 -0.0472 -0.6390 26087TIP3 H134835 9.344 9.957 0.436 1.1977 -0.5844 0.0950 26087TIP3 H234836 9.338 9.838 0.530 -2.3866 -1.0925 -0.6453 26088TIP3 OH234837 7.891 4.031 0.942 -0.2406 0.5329 0.4828 26088TIP3 H134838 7.928 4.061 0.859 -1.0719 -1.6240 -0.7817 26088TIP3 H234839 7.831 4.100 0.968 -0.4520 0.9849 -1.0976 26089TIP3 OH234840 11.686 2.802 0.741 0.0395 -0.0719 0.0098 26089TIP3 H134841 11.754 2.748 0.700 0.0032 0.7729 -1.2274 26089TIP3 H234842 11.732 2.851 0.809 0.6044 0.2311 -0.5822 26090TIP3 OH234843 1.765 7.416 8.757 0.5615 0.0729 0.3398 26090TIP3 H134844 1.823 7.378 8.691 -0.1707 -2.0434 0.8290 26090TIP3 H234845 1.781 7.510 8.751 2.5500 -0.2697 -0.9112 26091TIP3 OH234846 0.052 6.236 11.860 0.0789 0.1003 -0.1822 26091TIP3 H134847 0.108 6.288 11.801 -1.2761 0.0981 -1.5502 26091TIP3 H234848 0.108 6.166 11.891 1.5105 1.4544 0.4413 26092TIP3 OH234849 5.746 10.661 12.758 0.4977 0.2174 -0.6753 26092TIP3 H134850 5.727 10.665 12.852 -1.3742 -0.0265 -0.9967 26092TIP3 H234851 5.783 10.747 12.737 1.1688 0.1799 0.3204 26093TIP3 OH234852 0.893 9.381 1.380 0.0916 0.8146 0.0378 26093TIP3 H134853 0.856 9.421 1.301 -0.1036 -0.0167 -0.3016 26093TIP3 H234854 0.838 9.413 1.451 -0.8253 0.1835 -0.3741 26094TIP3 OH234855 3.345 8.888 9.248 -0.2976 -0.4929 -0.4901 26094TIP3 H134856 3.308 8.937 9.175 -0.0342 -0.1063 -0.3680 26094TIP3 H234857 3.401 8.822 9.207 0.0256 -0.1333 -0.6316 26095TIP3 OH234858 2.390 3.784 8.830 0.1321 -0.1367 0.4195 26095TIP3 H134859 2.304 3.756 8.797 0.5742 -0.8563 -0.1691 26095TIP3 H234860 2.451 3.719 8.794 0.8943 0.2451 1.0043 26096TIP3 OH234861 4.811 0.283 8.854 0.2303 -0.9929 -0.8506 26096TIP3 H134862 4.812 0.311 8.763 1.6405 1.5350 -0.1599 26096TIP3 H234863 4.892 0.318 8.891 -0.8653 -0.8355 1.6500 26097TIP3 OH234864 8.299 1.924 3.137 -0.4768 0.1621 -0.1842 26097TIP3 H134865 8.251 1.841 3.143 0.1462 -0.2188 -0.3622 26097TIP3 H234866 8.387 1.899 3.108 0.0054 0.7901 0.6904 26098TIP3 OH234867 2.882 6.808 2.663 0.2025 0.2002 -0.0842 26098TIP3 H134868 2.937 6.816 2.585 -0.3425 -1.8001 -0.7539 26098TIP3 H234869 2.934 6.755 2.724 -0.9221 -1.8472 -0.7826 26099TIP3 OH234870 5.842 6.874 1.805 0.3143 0.2849 0.0783 26099TIP3 H134871 5.845 6.888 1.899 -2.2924 -0.3482 0.3232 26099TIP3 H234872 5.849 6.962 1.767 -0.3757 0.7308 0.9563 26100TIP3 OH234873 8.020 11.773 0.667 -0.0404 -0.5333 0.5079 26100TIP3 H134874 8.005 11.745 0.757 1.4682 -0.1094 0.9177 26100TIP3 H234875 8.115 11.787 0.661 -0.4077 2.2192 -0.3100 26101TIP3 OH234876 9.012 1.424 8.274 -0.1019 0.0989 0.0768 26101TIP3 H134877 8.938 1.484 8.262 -2.0432 -1.8994 1.1752 26101TIP3 H234878 9.077 1.475 8.322 -0.9851 1.7653 -0.4061 26102TIP3 OH234879 4.018 4.242 0.464 0.2577 0.0758 -0.0335 26102TIP3 H134880 3.973 4.230 0.381 0.3377 -1.2587 0.0814 26102TIP3 H234881 3.953 4.282 0.522 -0.4711 -0.8519 -0.1724 26103TIP3 OH234882 8.552 7.243 1.047 -0.3895 -0.2092 0.5098 26103TIP3 H134883 8.618 7.301 1.086 -0.5332 -0.3933 1.0363 26103TIP3 H234884 8.473 7.297 1.042 -0.1977 0.0196 -0.1443 26104TIP3 OH234885 9.973 11.767 0.809 0.0202 -1.0336 0.2982 26104TIP3 H134886 9.912 11.770 0.883 -0.2775 -0.5042 0.0367 26104TIP3 H234887 9.923 11.801 0.736 1.5427 2.5194 0.7346 26105TIP3 OH234888 3.488 6.887 1.355 -0.1370 0.3978 -0.0291 26105TIP3 H134889 3.444 6.941 1.421 -2.0309 -1.3002 0.2079 26105TIP3 H234890 3.503 6.947 1.282 -0.3122 1.7203 0.9799 26106TIP3 OH234891 9.011 5.999 8.780 0.3685 0.5851 0.2798 26106TIP3 H134892 9.014 6.045 8.696 -1.7796 -1.2657 -0.9282 26106TIP3 H234893 9.060 5.918 8.764 1.3786 0.9631 1.3648 26107TIP3 OH234894 1.706 5.404 2.352 -0.2830 -0.2352 -0.4002 26107TIP3 H134895 1.649 5.452 2.292 -0.6553 -1.3527 -0.9673 26107TIP3 H234896 1.794 5.413 2.313 -0.1169 1.0894 0.2234 26108TIP3 OH234897 1.033 10.600 9.900 -0.6317 -0.1564 -0.1561 26108TIP3 H134898 0.980 10.655 9.957 0.3948 0.6949 0.0280 26108TIP3 H234899 1.092 10.662 9.856 -0.4005 -0.9645 -1.0105 26109TIP3 OH234900 2.075 2.845 3.636 -0.0257 0.0864 0.2712 26109TIP3 H134901 2.125 2.923 3.657 -1.4470 1.0645 0.2015 26109TIP3 H234902 2.025 2.869 3.558 0.2663 -1.2459 -0.3482 26110TIP3 OH234903 1.782 2.598 1.459 0.0693 -0.0183 -0.1728 26110TIP3 H134904 1.774 2.599 1.364 -0.9169 1.6867 -0.1097 26110TIP3 H234905 1.693 2.583 1.491 -0.2768 2.8765 0.4631 26111TIP3 OH234906 4.794 3.989 7.947 0.4312 0.1287 0.1434 26111TIP3 H134907 4.704 3.957 7.959 1.0953 -1.1784 2.1224 26111TIP3 H234908 4.848 3.911 7.950 1.6269 0.7913 -2.0096 26112TIP3 OH234909 8.567 9.584 8.660 0.4991 -0.8816 -0.5421 26112TIP3 H134910 8.493 9.627 8.617 -1.0073 -0.4155 2.2765 26112TIP3 H234911 8.636 9.650 8.659 -0.8321 0.6565 1.1473 26113TIP3 OH234912 6.988 9.350 11.638 0.3709 0.6637 -0.0276 26113TIP3 H134913 7.004 9.369 11.730 -0.9380 -1.4683 0.7037 26113TIP3 H234914 7.049 9.408 11.591 0.6803 2.2149 2.1092 26114TIP3 OH234915 10.381 8.637 0.748 -0.1649 -0.6697 -0.0213 26114TIP3 H134916 10.329 8.714 0.774 -1.4925 -1.2627 -0.8576 26114TIP3 H234917 10.462 8.674 0.711 -1.1065 0.3651 -1.1086 26115TIP3 OH234918 11.395 11.618 11.461 0.5350 -0.1147 0.1463 26115TIP3 H134919 11.453 11.573 11.399 -1.4525 0.1069 -2.0271 26115TIP3 H234920 11.308 11.587 11.438 -0.4507 1.3695 1.6983 26116TIP3 OH234921 0.495 4.938 9.231 -0.3935 0.4823 -0.2743 26116TIP3 H134922 0.508 4.952 9.137 -0.5347 1.2109 -0.1929 26116TIP3 H234923 0.461 5.021 9.263 2.0706 1.1530 0.8894 26117TIP3 OH234924 3.541 8.662 10.618 0.0806 0.2646 -0.1524 26117TIP3 H134925 3.473 8.715 10.576 0.7452 1.4021 0.1502 26117TIP3 H234926 3.533 8.684 10.711 0.2759 -0.2862 -0.0054 26118TIP3 OH234927 7.931 2.447 11.623 -0.6347 0.2614 1.0438 26118TIP3 H134928 7.990 2.450 11.548 -1.6610 0.1512 0.2066 26118TIP3 H234929 7.983 2.480 11.696 -0.4423 3.2336 -0.2950 26119TIP3 OH234930 10.268 2.678 10.929 0.3808 -0.5503 -0.0272 26119TIP3 H134931 10.196 2.638 10.978 0.3800 0.1224 0.5297 26119TIP3 H234932 10.318 2.603 10.895 -1.3645 -1.0629 -1.6481 26120TIP3 OH234933 1.895 7.718 11.842 -0.2511 0.6356 -0.4015 26120TIP3 H134934 1.803 7.744 11.834 -0.0312 1.1256 -1.6659 26120TIP3 H234935 1.931 7.776 11.908 -0.9873 0.0240 0.5585 26121TIP3 OH234936 0.475 1.488 1.713 -0.5602 1.0839 0.5394 26121TIP3 H134937 0.450 1.497 1.621 2.7370 3.5134 -0.3500 26121TIP3 H234938 0.430 1.560 1.757 -0.6283 1.1263 0.4011 26122TIP3 OH234939 0.842 9.014 12.494 -0.0669 -0.5336 -0.0123 26122TIP3 H134940 0.766 8.956 12.497 -0.3765 -0.3203 -2.3249 26122TIP3 H234941 0.807 9.099 12.466 0.8895 -0.1888 -0.2152 26123TIP3 OH234942 8.733 6.967 8.098 -0.2673 0.3283 -0.7673 26123TIP3 H134943 8.796 6.964 8.026 -0.6528 0.3824 -1.1026 26123TIP3 H234944 8.764 7.039 8.153 0.2462 0.0422 -0.6723 26124TIP3 OH234945 3.673 10.193 11.269 0.3059 0.0209 0.0106 26124TIP3 H134946 3.639 10.225 11.186 1.0302 1.9699 0.4154 26124TIP3 H234947 3.602 10.139 11.305 0.3543 -1.7103 -2.2821 26125TIP3 OH234948 3.238 11.773 0.741 0.3354 -0.0175 0.4955 26125TIP3 H134949 3.310 11.776 0.803 -0.6079 -1.1334 1.6999 26125TIP3 H234950 3.160 11.758 0.794 -0.7669 0.8339 -0.7941 26126TIP3 OH234951 10.911 11.373 1.005 0.4878 -0.6589 0.1952 26126TIP3 H134952 10.857 11.325 1.068 0.0864 -0.5534 -0.0621 26126TIP3 H234953 10.864 11.364 0.922 -0.4135 1.4688 0.4182 26127TIP3 OH234954 4.500 9.781 8.298 0.0680 0.8470 0.0942 26127TIP3 H134955 4.406 9.779 8.314 0.4768 0.8816 3.0209 26127TIP3 H234956 4.522 9.691 8.274 -0.4964 0.4644 0.9763 26128TIP3 OH234957 11.175 11.488 11.349 0.2976 -0.2575 -0.1506 26128TIP3 H134958 11.188 11.512 11.257 -0.4920 0.4274 -0.0933 26128TIP3 H234959 11.082 11.501 11.365 0.7327 1.5445 1.2625 26129TIP3 OH234960 8.676 3.216 11.786 0.2602 0.3065 -0.6083 26129TIP3 H134961 8.634 3.142 11.832 1.1695 0.1772 0.0494 26129TIP3 H234962 8.741 3.174 11.730 0.4714 0.5851 -0.5683 26130TIP3 OH234963 8.401 8.547 12.138 -0.2517 -0.5820 -0.0918 26130TIP3 H134964 8.393 8.598 12.057 0.2605 1.0750 0.8620 26130TIP3 H234965 8.493 8.524 12.143 -0.1337 -0.0409 0.3715 26131TIP3 OH234966 11.683 4.598 3.159 -0.5556 -0.0084 0.3248 26131TIP3 H134967 11.752 4.554 3.208 1.0281 1.1671 -0.7457 26131TIP3 H234968 11.685 4.556 3.073 -0.0979 1.0749 -0.2043 26132TIP3 OH234969 3.647 4.461 8.728 -0.5380 0.0436 -0.3190 26132TIP3 H134970 3.552 4.475 8.723 -0.8054 -0.8462 1.2629 26132TIP3 H234971 3.671 4.424 8.643 -1.6251 0.2487 -0.7254 26133TIP3 OH234972 7.530 5.291 4.236 -0.2014 -0.0972 -0.7180 26133TIP3 H134973 7.517 5.207 4.281 1.0971 0.1602 0.1907 26133TIP3 H234974 7.443 5.330 4.234 -0.4631 -0.5195 0.7983 26134TIP3 OH234975 0.046 8.008 4.082 0.4966 0.1773 -0.3730 26134TIP3 H134976 0.032 7.951 4.157 0.8490 0.8510 0.2140 26134TIP3 H234977 -0.033 7.998 4.029 -1.4683 2.3951 1.8618 26135TIP3 OH234978 1.894 5.030 10.462 -0.0444 0.2666 0.1670 26135TIP3 H134979 1.801 5.029 10.484 0.5396 0.5583 3.0737 26135TIP3 H234980 1.930 5.101 10.516 1.5926 1.5214 -2.3770 26136TIP3 OH234981 0.949 0.777 0.780 -0.0012 -0.0988 0.3090 26136TIP3 H134982 0.983 0.862 0.751 -0.5815 -0.4556 -1.5188 26136TIP3 H234983 1.010 0.713 0.744 -0.5546 -0.5428 0.1512 26137TIP3 OH234984 11.238 1.218 11.323 0.3078 0.6392 0.2162 26137TIP3 H134985 11.147 1.248 11.324 -0.1151 -0.5472 1.2703 26137TIP3 H234986 11.235 1.134 11.368 1.7971 0.1409 -0.5566 26138TIP3 OH234987 3.790 3.296 2.080 0.4322 0.1040 -0.0997 26138TIP3 H134988 3.829 3.297 1.993 1.1494 -1.9673 0.1500 26138TIP3 H234989 3.768 3.388 2.098 4.1833 1.2751 -0.7029 26139TIP3 OH234990 8.883 3.411 2.501 -0.2829 -0.4783 -0.0143 26139TIP3 H134991 8.825 3.348 2.544 -0.5288 1.0312 2.0550 26139TIP3 H234992 8.970 3.370 2.504 -0.9155 -2.1356 -1.8451 26140TIP3 OH234993 8.604 4.862 2.817 0.4294 -0.0530 0.2740 26140TIP3 H134994 8.585 4.881 2.909 -2.2057 -1.9693 0.2372 26140TIP3 H234995 8.551 4.785 2.797 0.6223 0.5243 -2.9726 26141TIP3 OH234996 6.345 5.709 12.371 -1.0168 -0.1928 -0.8557 26141TIP3 H134997 6.372 5.620 12.393 -1.4818 0.1360 1.3165 26141TIP3 H234998 6.258 5.698 12.332 -2.2311 -0.6147 1.7356 26142TIP3 OH234999 10.188 10.697 10.336 -0.7714 -0.5252 0.0896 26142TIP3 H135000 10.256 10.760 10.311 -0.6525 -0.4586 0.5781 26142TIP3 H235001 10.139 10.681 10.255 -1.2002 0.6767 0.0898 26143TIP3 OH235002 9.595 3.825 0.987 -0.2854 -0.5406 0.0463 26143TIP3 H135003 9.541 3.811 0.909 2.1414 -0.6033 -1.7331 26143TIP3 H235004 9.636 3.740 1.004 -1.1377 -0.6620 1.7588 26144TIP3 OH235005 10.413 7.165 12.167 -0.4461 -0.7543 -0.2452 26144TIP3 H135006 10.499 7.128 12.182 0.7261 0.6925 -2.6635 26144TIP3 H235007 10.390 7.137 12.078 0.3265 3.5601 -2.0581 26145TIP3 OH235008 0.737 0.700 4.110 -0.2321 -1.1511 -0.4755 26145TIP3 H135009 0.757 0.660 4.195 0.4305 -0.4137 -0.2719 26145TIP3 H235010 0.808 0.673 4.053 -0.9314 -2.0455 -0.9465 26146TIP3 OH235011 3.817 10.247 9.457 -0.6713 -0.3969 -0.1760 26146TIP3 H135012 3.828 10.317 9.521 0.6415 0.2487 -1.0713 26146TIP3 H235013 3.853 10.169 9.499 -1.9495 -0.5205 0.7441 26147TIP3 OH235014 5.255 6.417 8.808 0.3560 0.3533 -0.1869 26147TIP3 H135015 5.240 6.408 8.714 1.5517 2.5001 -0.6315 26147TIP3 H235016 5.227 6.333 8.844 -0.0445 -0.5671 -2.4602 26148TIP3 OH235017 8.386 4.560 3.739 0.0628 0.0858 -0.5112 26148TIP3 H135018 8.430 4.599 3.814 1.0874 -0.9844 -0.5307 26148TIP3 H235019 8.368 4.634 3.680 -0.6676 0.9171 0.7172 26149TIP3 OH235020 8.517 2.274 3.823 0.0494 0.5067 -0.2305 26149TIP3 H135021 8.551 2.362 3.809 0.8970 0.2976 0.4321 26149TIP3 H235022 8.592 2.224 3.855 -0.1856 -0.6704 -1.3938 26150TIP3 OH235023 0.503 2.849 1.412 0.3774 -0.2859 -0.5558 26150TIP3 H135024 0.527 2.820 1.500 4.1355 0.7574 -1.0397 26150TIP3 H235025 0.537 2.780 1.355 1.3232 0.7617 -1.2958 26151TIP3 OH235026 0.449 0.041 10.859 0.2792 0.5110 -0.4875 26151TIP3 H135027 0.473 0.123 10.817 1.4211 1.6810 2.2345 26151TIP3 H235028 0.402 0.067 10.938 -1.1615 -1.5470 -0.5639 26152TIP3 OH235029 10.964 11.195 3.220 -0.0589 -0.4479 0.1997 26152TIP3 H135030 10.892 11.172 3.161 -1.9771 -1.8104 2.8832 26152TIP3 H235031 10.943 11.283 3.251 -0.3181 -0.6514 0.6079 26153TIP3 OH235032 10.797 8.879 0.498 -0.0295 -0.1382 0.7092 26153TIP3 H135033 10.886 8.898 0.529 0.1902 1.2336 -0.6215 26153TIP3 H235034 10.772 8.958 0.449 -1.5201 -0.9868 0.0450 26154TIP3 OH235035 8.400 3.931 9.381 -0.3437 -0.6974 0.0688 26154TIP3 H135036 8.448 3.853 9.409 0.0979 -0.1188 0.9847 26154TIP3 H235037 8.342 3.901 9.311 0.1001 -1.7598 0.1494 26155TIP3 OH235038 5.306 6.602 2.751 0.2864 0.2255 -0.2579 26155TIP3 H135039 5.372 6.535 2.734 -2.1792 -2.4447 -0.1606 26155TIP3 H235040 5.311 6.661 2.676 3.3835 0.7824 0.2477 26156TIP3 OH235041 0.939 8.524 4.228 -0.3199 -1.1395 -0.0551 26156TIP3 H135042 0.882 8.596 4.201 1.5984 1.0645 1.3469 26156TIP3 H235043 0.881 8.464 4.275 -2.0719 -0.7698 -1.6171 26157TIP3 OH235044 6.317 5.650 1.004 0.1901 0.2384 0.0360 26157TIP3 H135045 6.327 5.556 0.991 1.3603 0.2289 0.8769 26157TIP3 H235046 6.235 5.658 1.054 -0.1341 -0.2957 -0.4004 26158TIP3 OH235047 2.335 1.131 8.794 -0.0617 -0.2199 -0.7339 26158TIP3 H135048 2.275 1.205 8.805 0.6733 0.6153 -2.1150 26158TIP3 H235049 2.336 1.115 8.699 -0.2798 -2.0811 -0.4638 26159TIP3 OH235050 8.576 4.170 0.355 0.0916 0.2551 -0.0322 26159TIP3 H135051 8.591 4.091 0.302 -0.0783 0.5089 -0.4634 26159TIP3 H235052 8.656 4.180 0.406 -0.2761 -0.7659 0.7788 26160TIP3 OH235053 7.796 0.303 4.563 -0.0990 -0.2492 0.1833 26160TIP3 H135054 7.745 0.282 4.640 -1.0418 0.0170 -0.3579 26160TIP3 H235055 7.833 0.390 4.581 -1.2219 0.3064 -0.1022 26161TIP3 OH235056 6.621 2.846 1.597 0.0518 0.1422 -0.0044 26161TIP3 H135057 6.635 2.768 1.544 -2.4709 -1.8478 1.9907 26161TIP3 H235058 6.677 2.833 1.674 -2.1262 -1.0598 1.4890 26162TIP3 OH235059 3.867 2.839 3.325 0.6265 0.2133 0.3514 26162TIP3 H135060 3.926 2.801 3.260 -0.6895 0.4306 -1.0217 26162TIP3 H235061 3.789 2.863 3.276 0.4371 2.4606 1.5822 26163TIP3 OH235062 7.107 6.814 8.088 0.7382 -0.1991 0.9040 26163TIP3 H135063 7.109 6.743 8.024 -0.5109 1.4257 -1.0374 26163TIP3 H235064 7.032 6.867 8.064 0.3716 0.6674 3.5988 26164TIP3 OH235065 7.183 7.518 1.793 0.1876 0.2059 0.2241 26164TIP3 H135066 7.158 7.543 1.882 0.2500 2.1864 -0.2710 26164TIP3 H235067 7.279 7.512 1.795 0.1188 -0.9372 0.5595 26165TIP3 OH235068 5.054 8.601 3.118 -0.3247 0.1315 -0.2920 26165TIP3 H135069 5.144 8.632 3.129 -0.7146 1.2822 -0.1924 26165TIP3 H235070 5.000 8.676 3.142 -1.3254 -0.6803 0.0431 26166TIP3 OH235071 11.881 2.682 1.385 -0.4656 -0.5480 -0.3513 26166TIP3 H135072 11.843 2.742 1.320 0.0974 0.6026 0.3582 26166TIP3 H235073 11.812 2.671 1.450 -0.2118 0.1637 0.0464 26167TIP3 OH235074 0.729 9.459 12.550 0.6013 0.1412 0.7172 26167TIP3 H135075 0.741 9.392 12.617 -1.3213 -1.3467 -0.3209 26167TIP3 H235076 0.642 9.495 12.567 -0.1379 -0.6045 -1.1885 26168TIP3 OH235077 6.463 7.836 4.610 -0.1221 -0.5377 -0.4518 26168TIP3 H135078 6.537 7.886 4.573 0.3694 0.4439 1.7074 26168TIP3 H235079 6.474 7.748 4.575 1.0460 0.0092 -1.5620 26169TIP3 OH235080 9.934 3.945 1.937 -0.4800 0.0281 0.6522 26169TIP3 H135081 9.958 4.015 1.875 -1.8754 0.5511 0.6692 26169TIP3 H235082 9.978 3.867 1.903 0.1993 0.6814 -0.0108 26170TIP3 OH235083 4.517 1.828 7.667 0.7294 -0.2393 -0.2536 26170TIP3 H135084 4.581 1.826 7.597 0.9794 -1.4445 -0.0043 26170TIP3 H235085 4.569 1.827 7.748 0.4087 -0.8306 -0.0493 26171TIP3 OH235086 3.038 6.519 11.579 -0.2029 -0.1560 -0.2487 26171TIP3 H135087 2.949 6.546 11.601 0.6381 1.4341 1.5587 26171TIP3 H235088 3.081 6.510 11.664 1.3231 -1.0360 -1.0836 26172TIP3 OH235089 8.093 6.889 0.322 0.4138 -0.2884 0.1926 26172TIP3 H135090 8.078 6.813 0.265 -1.5892 1.4419 -1.7567 26172TIP3 H235091 8.189 6.897 0.326 0.6509 -1.0132 -2.2758 26173TIP3 OH235092 8.748 3.459 11.970 0.4013 0.3452 0.7047 26173TIP3 H135093 8.749 3.368 12.000 -3.3222 0.5498 1.9439 26173TIP3 H235094 8.692 3.504 12.032 -0.4280 2.8165 -1.6526 26174TIP3 OH235095 7.432 6.723 0.930 0.2116 -0.7429 -0.7469 26174TIP3 H135096 7.513 6.711 0.880 -0.0661 -2.2457 -0.9064 26174TIP3 H235097 7.409 6.815 0.918 -0.4604 -1.2549 -4.3780 26175TIP3 OH235098 10.113 6.556 0.744 0.0943 0.2951 -0.0568 26175TIP3 H135099 10.162 6.636 0.725 0.5925 -0.2837 -1.2946 26175TIP3 H235100 10.086 6.566 0.835 0.9719 1.4390 0.0999 26176TIP3 OH235101 9.849 8.781 10.248 0.0271 0.3240 0.0250 26176TIP3 H135102 9.845 8.699 10.199 2.0232 0.2980 -0.1798 26176TIP3 H235103 9.773 8.778 10.306 0.6142 -2.1482 0.7826 26177TIP3 OH235104 7.534 9.356 11.710 -0.0941 0.5874 0.1650 26177TIP3 H135105 7.501 9.383 11.796 1.1764 1.1041 0.5230 26177TIP3 H235106 7.555 9.263 11.719 -1.3360 0.2679 -0.0516 26178TIP3 OH235107 6.427 1.494 8.065 -0.0994 -0.4558 0.0330 26178TIP3 H135108 6.515 1.456 8.057 -0.0979 -0.5122 0.3334 26178TIP3 H235109 6.388 1.481 7.978 0.3222 -0.0967 -0.2173 26179TIP3 OH235110 7.014 0.127 1.594 -0.3986 -0.8720 0.3953 26179TIP3 H135111 7.043 0.059 1.533 -0.3456 0.0750 -0.6674 26179TIP3 H235112 7.057 0.105 1.676 1.4599 -0.8733 -0.5140 26180TIP3 OH235113 3.124 6.921 0.672 -0.0835 -0.1999 -0.1760 26180TIP3 H135114 3.130 6.981 0.747 1.3785 0.5754 -0.8768 26180TIP3 H235115 3.146 6.975 0.597 -1.5499 -0.9704 -1.1990 26181TIP3 OH235116 5.158 1.047 10.501 0.0361 -0.4213 -0.1931 26181TIP3 H135117 5.082 0.999 10.535 -0.2245 -0.3470 -0.6630 26181TIP3 H235118 5.136 1.066 10.410 -0.4513 1.7731 0.3214 26182TIP3 OH235119 1.988 0.716 2.903 -0.6644 -0.5658 0.3994 26182TIP3 H135120 1.903 0.757 2.917 0.2043 2.4141 -1.9471 26182TIP3 H235121 1.980 0.671 2.819 -0.9827 -3.7484 2.0087 26183TIP3 OH235122 9.205 5.317 10.940 0.1659 -0.2397 -0.3351 26183TIP3 H135123 9.182 5.351 11.027 0.7555 -0.3003 -0.1553 26183TIP3 H235124 9.145 5.243 10.927 -0.2973 0.1127 -0.2150 26184TIP3 OH235125 11.794 10.494 11.767 0.3213 -0.5226 0.1158 26184TIP3 H135126 11.865 10.430 11.762 0.7951 0.0881 -3.2761 26184TIP3 H235127 11.837 10.579 11.765 -0.4217 -0.0863 1.4778 26185TIP3 OH235128 0.484 11.073 1.806 0.1961 0.3734 -0.2220 26185TIP3 H135129 0.404 11.037 1.843 0.3965 0.2003 0.0411 26185TIP3 H235130 0.496 11.156 1.850 -0.0812 0.6136 -0.5865 26186TIP3 OH235131 8.248 11.201 1.048 -0.4553 -0.3518 -0.3989 26186TIP3 H135132 8.298 11.137 0.996 -1.9146 -2.5583 0.7459 26186TIP3 H235133 8.310 11.232 1.114 0.4480 -0.0871 -1.3410 26187TIP3 OH235134 2.510 2.247 1.157 -0.1688 0.0686 0.3138 26187TIP3 H135135 2.451 2.276 1.227 -1.3249 0.0705 -0.6243 26187TIP3 H235136 2.511 2.321 1.095 -0.0495 -0.3641 -0.2061 26188TIP3 OH235137 6.480 7.255 2.390 -0.0614 -0.1634 0.4852 26188TIP3 H135138 6.508 7.346 2.389 2.3812 -0.8463 0.7044 26188TIP3 H235139 6.474 7.230 2.298 3.5569 -0.8948 0.3096 26189TIP3 OH235140 8.427 2.069 2.933 0.1316 -0.4505 0.6724 26189TIP3 H135141 8.496 2.099 2.874 0.1430 -0.0891 0.8704 26189TIP3 H235142 8.447 1.976 2.947 -1.5228 -1.3809 -2.2436 26190TIP3 OH235143 9.165 7.732 2.962 0.3242 -0.3005 -0.0804 26190TIP3 H135144 9.133 7.690 2.882 1.2061 -0.9607 -0.0958 26190TIP3 H235145 9.086 7.744 3.015 -0.1356 -0.7363 -0.6474 26191TIP3 OH235146 8.797 7.713 10.702 -0.4588 0.0596 0.5501 26191TIP3 H135147 8.728 7.684 10.644 -0.1089 -0.2405 0.2815 26191TIP3 H235148 8.800 7.647 10.772 1.9710 -2.0185 -1.3187 26192TIP3 OH235149 7.473 2.746 9.930 0.4877 0.1730 0.2192 26192TIP3 H135150 7.433 2.693 9.999 -0.5284 0.3109 -0.2480 26192TIP3 H235151 7.526 2.683 9.880 -0.2217 -0.2869 0.0375 26193TIP3 OH235152 6.362 1.470 10.923 0.1945 0.0962 -0.0117 26193TIP3 H135153 6.317 1.553 10.934 -1.1878 -0.5360 -0.6027 26193TIP3 H235154 6.455 1.492 10.924 -0.1064 1.4656 1.1929 26194TIP3 OH235155 4.570 7.108 2.631 -0.3404 0.4999 0.1779 26194TIP3 H135156 4.623 7.102 2.710 0.1890 1.3371 -0.1102 26194TIP3 H235157 4.547 7.200 2.624 1.3537 0.8460 -1.7623 26195TIP3 OH235158 11.426 2.140 10.785 -0.1269 -0.1098 0.4058 26195TIP3 H135159 11.445 2.176 10.698 1.7002 -0.1134 0.7569 26195TIP3 H235160 11.433 2.045 10.774 0.7960 -0.0844 0.6758 26196TIP3 OH235161 6.554 9.168 9.268 0.7182 0.3866 0.0349 26196TIP3 H135162 6.517 9.186 9.182 -1.4378 -0.6315 0.6758 26196TIP3 H235163 6.541 9.074 9.281 1.4456 0.4291 1.2969 26197TIP3 OH235164 8.209 4.938 2.541 -0.3367 -0.1961 0.2229 26197TIP3 H135165 8.300 4.909 2.537 0.0933 1.2186 -1.0837 26197TIP3 H235166 8.179 4.935 2.450 -1.9355 -1.5558 0.7349 26198TIP3 OH235167 4.695 0.816 9.133 0.5183 -0.5460 -0.4156 26198TIP3 H135168 4.614 0.867 9.123 0.5424 -0.4566 -0.1648 26198TIP3 H235169 4.670 0.727 9.109 0.4742 -0.4190 -0.8508 26199TIP3 OH235170 7.025 3.599 9.026 -0.1940 0.7027 0.0707 26199TIP3 H135171 7.027 3.533 8.957 1.7107 0.2077 0.5486 26199TIP3 H235172 6.961 3.664 8.996 -1.1827 -0.7176 -0.9913 26200TIP3 OH235173 9.798 1.464 1.942 -0.2551 -0.1605 -0.1464 26200TIP3 H135174 9.832 1.477 2.031 0.5897 0.0769 -0.5006 26200TIP3 H235175 9.835 1.381 1.914 -0.1683 -0.0233 -0.4419 26201TIP3 OH235176 11.722 7.746 3.472 0.2236 -0.3354 -0.0679 26201TIP3 H135177 11.789 7.733 3.405 -0.1887 0.5790 -0.6854 26201TIP3 H235178 11.705 7.840 3.471 -0.1881 -0.3857 0.9395 26202TIP3 OH235179 1.889 5.083 9.083 -0.5484 -0.0355 0.1899 26202TIP3 H135180 1.929 5.078 8.996 0.0404 0.1325 0.4534 26202TIP3 H235181 1.800 5.114 9.066 -0.8610 -1.2299 -0.4781 26203TIP3 OH235182 5.244 4.494 2.959 -0.3990 0.0946 0.1313 26203TIP3 H135183 5.154 4.469 2.939 -0.3869 -1.3749 1.6656 26203TIP3 H235184 5.246 4.588 2.944 -1.3078 -0.2745 -2.9295 26204TIP3 OH235185 4.204 7.217 11.151 -0.2269 1.0651 0.3325 26204TIP3 H135186 4.292 7.224 11.186 -0.1639 -0.3376 0.5340 26204TIP3 H235187 4.210 7.146 11.086 -1.5544 -0.2999 1.6256 26205TIP3 OH235188 0.541 3.492 2.266 0.1362 0.0821 -0.1737 26205TIP3 H135189 0.476 3.537 2.211 -1.2220 0.9783 2.0045 26205TIP3 H235190 0.511 3.401 2.270 1.4038 -0.4981 -2.4736 26206TIP3 OH235191 9.173 2.790 3.294 0.0812 0.1869 0.3930 26206TIP3 H135192 9.242 2.744 3.248 -0.2774 1.1624 -1.2020 26206TIP3 H235193 9.210 2.809 3.380 0.8212 -1.5543 0.5000 26207TIP3 OH235194 6.020 0.775 12.244 0.6497 0.1384 0.3826 26207TIP3 H135195 6.087 0.709 12.261 2.2081 1.5382 0.0624 26207TIP3 H235196 6.027 0.835 12.319 -0.1015 0.4269 0.2287 26208TIP3 OH235197 1.092 2.791 8.584 -0.6549 0.6180 -0.0430 26208TIP3 H135198 1.041 2.745 8.518 0.3512 0.7503 -0.9440 26208TIP3 H235199 1.110 2.877 8.546 -1.6995 1.4274 1.2248 26209TIP3 OH235200 2.461 4.519 12.371 -0.4025 -0.0972 -0.2923 26209TIP3 H135201 2.417 4.537 12.454 0.3969 -0.7761 0.3023 26209TIP3 H235202 2.511 4.439 12.388 0.6083 0.3398 -1.1058 26210TIP3 OH235203 6.103 1.450 2.268 -0.1254 0.1785 -0.0303 26210TIP3 H135204 6.055 1.488 2.342 2.0401 0.6804 1.2179 26210TIP3 H235205 6.179 1.408 2.309 0.9632 0.1695 -1.9663 26211TIP3 OH235206 11.565 2.111 9.903 0.4549 0.6438 -0.5979 26211TIP3 H135207 11.549 2.108 9.808 -0.1613 0.5590 -0.4939 26211TIP3 H235208 11.584 2.203 9.921 0.0615 0.7546 -0.7273 26212TIP3 OH235209 8.702 10.683 3.015 -0.1099 -0.5815 0.6984 26212TIP3 H135210 8.688 10.603 3.065 0.0991 -2.6706 -2.3288 26212TIP3 H235211 8.686 10.658 2.924 1.7670 2.3434 -0.6043 26213TIP3 OH235212 10.853 9.599 10.124 0.1602 0.3502 0.1333 26213TIP3 H135213 10.851 9.656 10.047 0.0713 0.2640 0.0718 26213TIP3 H235214 10.874 9.513 10.089 -3.6913 -0.5773 -0.3567 26214TIP3 OH235215 6.367 11.434 12.440 -0.0180 -0.0031 0.4478 26214TIP3 H135216 6.338 11.507 12.385 -0.3554 -0.4500 0.0232 26214TIP3 H235217 6.308 11.362 12.418 0.5386 -0.5177 0.5980 26215TIP3 OH235218 3.339 9.770 0.616 -0.1161 -0.1366 0.1420 26215TIP3 H135219 3.371 9.854 0.650 -0.8007 0.4622 -0.6494 26215TIP3 H235220 3.418 9.720 0.596 0.3310 0.8546 -0.6663 26216TIP3 OH235221 1.519 8.321 4.778 -0.1540 -0.1845 0.2582 26216TIP3 H135222 1.492 8.237 4.816 -0.7149 -0.1934 -0.1599 26216TIP3 H235223 1.547 8.373 4.854 0.2937 -0.7731 0.5095 26217TIP3 OH235224 7.330 7.001 0.770 0.2026 -0.2819 -0.0792 26217TIP3 H135225 7.357 6.953 0.691 1.6127 -0.3780 0.4222 26217TIP3 H235226 7.335 7.093 0.745 -0.0799 -0.3279 -0.3139 26218TIP3 OH235227 4.467 5.534 10.134 -0.9980 -0.0805 -0.2750 26218TIP3 H135228 4.485 5.453 10.087 -1.3612 -1.5241 1.8986 26218TIP3 H235229 4.376 5.525 10.162 -0.7273 0.5663 0.8919 26219TIP3 OH235230 6.890 1.824 10.823 -0.1462 -0.1509 0.0209 26219TIP3 H135231 6.864 1.853 10.910 1.0301 -0.2458 0.4262 26219TIP3 H235232 6.984 1.841 10.819 0.6015 -3.5605 0.1936 26220TIP3 OH235233 5.322 7.284 9.837 -0.4056 -0.3660 -0.3131 26220TIP3 H135234 5.347 7.377 9.832 -4.2173 0.8279 -0.0896 26220TIP3 H235235 5.256 7.280 9.906 0.5427 -3.5628 0.5862 26221TIP3 OH235236 8.733 6.166 9.422 0.0299 -0.4862 -0.0828 26221TIP3 H135237 8.813 6.158 9.371 -0.5582 -1.7564 -0.8696 26221TIP3 H235238 8.739 6.098 9.489 0.8705 1.2682 1.7481 26222TIP3 OH235239 9.394 2.754 4.492 0.0053 -0.2452 -0.4413 26222TIP3 H135240 9.389 2.672 4.541 0.0536 0.1481 0.2300 26222TIP3 H235241 9.452 2.810 4.544 0.8787 -0.1722 -1.4632 26223TIP3 OH235242 1.334 6.185 10.880 0.4687 -0.1630 -0.2606 26223TIP3 H135243 1.281 6.204 10.958 1.4668 -0.4657 0.5183 26223TIP3 H235244 1.281 6.215 10.807 -0.3682 0.4180 0.5624 26224TIP3 OH235245 7.765 1.669 11.859 -0.1280 -0.5721 -0.7893 26224TIP3 H135246 7.754 1.763 11.841 0.1280 -0.6917 -1.6290 26224TIP3 H235247 7.785 1.665 11.953 -1.3367 0.1054 -0.4840 26225TIP3 OH235248 6.217 4.545 0.354 0.1649 -0.2762 -0.3038 26225TIP3 H135249 6.217 4.575 0.445 1.0005 -2.6676 0.5672 26225TIP3 H235250 6.307 4.559 0.325 -0.3492 1.4646 -1.1651 26226TIP3 OH235251 6.550 10.536 8.646 0.2175 -0.2031 0.1093 26226TIP3 H135252 6.461 10.533 8.610 -0.0567 0.7957 0.6934 26226TIP3 H235253 6.584 10.622 8.620 -0.5093 1.2256 3.4024 26227TIP3 OH235254 2.108 6.846 3.003 0.1304 -0.1929 -0.3923 26227TIP3 H135255 2.066 6.846 3.090 2.3254 0.5928 0.7437 26227TIP3 H235256 2.043 6.887 2.946 -1.0151 0.1483 1.0771 26228TIP3 OH235257 6.949 4.935 12.143 -0.3214 0.7118 0.0003 26228TIP3 H135258 6.855 4.930 12.128 -0.7261 -2.9710 2.2941 26228TIP3 H235259 6.988 4.885 12.072 -0.2902 0.5850 0.1055 26229TIP3 OH235260 9.051 2.276 11.288 -0.4282 0.0666 0.6836 26229TIP3 H135261 9.144 2.254 11.281 -0.2826 0.2104 1.9150 26229TIP3 H235262 9.047 2.370 11.271 -0.3923 0.0072 0.3384 26230TIP3 OH235263 7.912 9.031 2.278 0.0035 -0.7805 -1.1361 26230TIP3 H135264 7.883 8.951 2.322 0.0577 0.7103 1.8595 26230TIP3 H235265 7.835 9.063 2.231 -1.6345 -0.0206 1.8054 26231TIP3 OH235266 9.830 1.919 10.463 -0.2391 -0.1404 -0.1664 26231TIP3 H135267 9.792 1.904 10.549 -1.2634 0.1195 -0.5508 26231TIP3 H235268 9.874 2.003 10.470 -1.1526 0.3549 -0.1422 26232TIP3 OH235269 10.968 1.737 1.105 0.1584 -0.0109 0.2202 26232TIP3 H135270 11.048 1.780 1.076 1.6756 -2.0278 1.1568 26232TIP3 H235271 10.967 1.653 1.060 -2.1231 0.4433 -0.7141 26233TIP3 OH235272 8.426 2.998 3.555 -0.1169 0.5343 0.0806 26233TIP3 H135273 8.481 3.041 3.489 1.6066 0.2230 1.2445 26233TIP3 H235274 8.345 2.977 3.508 -0.5693 3.8175 -0.8949 26234TIP3 OH235275 10.188 6.411 12.206 0.2298 0.4223 0.9638 26234TIP3 H135276 10.174 6.469 12.281 -0.2648 -0.0280 1.2374 26234TIP3 H235277 10.105 6.364 12.197 -0.0340 1.1172 -0.4493 26235TIP3 OH235278 0.879 4.850 11.136 -0.0445 -0.6240 -0.2604 26235TIP3 H135279 0.881 4.945 11.121 0.9599 -0.6197 -0.2017 26235TIP3 H235280 0.901 4.840 11.229 1.6485 -0.9649 -0.6569 26236TIP3 OH235281 8.168 2.445 1.618 -0.3610 -0.2541 0.4393 26236TIP3 H135282 8.235 2.514 1.619 -0.2873 -0.3148 -0.0683 26236TIP3 H235283 8.161 2.419 1.526 -0.6826 -0.6410 0.5681 26237TIP3 OH235284 5.546 5.699 1.615 -0.0201 -0.1920 -0.0402 26237TIP3 H135285 5.595 5.781 1.616 1.0833 -0.7924 1.7464 26237TIP3 H235286 5.487 5.706 1.541 1.7983 1.1802 -1.4445 26238TIP3 OH235287 9.507 9.878 2.877 -0.2642 0.3423 0.3818 26238TIP3 H135288 9.466 9.887 2.791 0.7560 0.5027 -0.1128 26238TIP3 H235289 9.503 9.966 2.914 0.8004 0.6865 -0.2434 26239TIP3 OH235290 7.641 11.828 10.114 -0.6747 0.0103 0.5629 26239TIP3 H135291 7.583 11.792 10.046 -2.1127 1.1616 1.1439 26239TIP3 H235292 7.720 11.774 10.108 -0.5011 0.4067 -2.4126 26240TIP3 OH235293 5.334 0.979 8.689 0.2124 -0.0634 -0.3761 26240TIP3 H135294 5.326 0.993 8.595 1.1901 1.5639 -0.2636 26240TIP3 H235295 5.380 0.895 8.697 -1.1894 -0.9427 -1.2850 26241TIP3 OH235296 1.971 0.511 9.413 -0.1072 0.4562 0.1739 26241TIP3 H135297 2.031 0.500 9.339 -0.1178 -2.2011 0.4660 26241TIP3 H235298 1.911 0.581 9.385 -0.2967 -0.6481 -2.4760 26242TIP3 OH235299 1.782 2.553 10.998 0.2370 0.1727 0.8314 26242TIP3 H135300 1.822 2.468 11.015 -0.5136 0.0485 2.0533 26242TIP3 H235301 1.823 2.582 10.916 0.6497 -1.2615 0.4968 26243TIP3 OH235302 2.257 3.858 9.353 -0.4608 -0.2006 0.0559 26243TIP3 H135303 2.225 3.773 9.382 2.4772 -2.2339 -2.0081 26243TIP3 H235304 2.259 3.852 9.257 2.1068 1.1679 -0.0742 26244TIP3 OH235305 1.040 11.083 9.605 0.0536 0.5285 0.1048 26244TIP3 H135306 0.988 11.141 9.549 0.3586 0.5119 -0.2001 26244TIP3 H235307 1.000 10.996 9.593 0.5525 0.3967 -0.6334 26245TIP3 OH235308 9.188 2.541 0.588 -0.5700 0.7005 0.1845 26245TIP3 H135309 9.190 2.528 0.493 -1.1319 2.0597 -0.0401 26245TIP3 H235310 9.247 2.615 0.604 3.3741 -2.4133 1.5199 26246TIP3 OH235311 6.432 11.387 2.274 0.3799 -0.7489 0.1650 26246TIP3 H135312 6.426 11.471 2.319 -1.7219 -1.1141 0.6822 26246TIP3 H235313 6.525 11.364 2.278 0.4034 -0.6662 4.2480 26247TIP3 OH235314 1.945 5.686 8.387 -0.0713 -0.1338 0.1590 26247TIP3 H135315 1.866 5.672 8.440 -0.3090 0.8771 0.0950 26247TIP3 H235316 1.949 5.781 8.375 1.1810 -0.1703 0.1897 26248TIP3 OH235317 10.130 7.913 11.253 -0.1293 -0.2245 0.8166 26248TIP3 H135318 10.097 7.850 11.189 2.0249 -0.0610 -0.5683 26248TIP3 H235319 10.184 7.973 11.202 -1.9017 2.6866 2.1117 26249TIP3 OH235320 4.304 2.624 11.760 0.1819 0.3250 -0.0764 26249TIP3 H135321 4.387 2.636 11.806 -0.5827 -1.8479 2.0661 26249TIP3 H235322 4.322 2.556 11.695 -0.0110 -0.5148 0.7347 26250TIP3 OH235323 4.084 8.357 9.308 0.2478 0.1436 0.1644 26250TIP3 H135324 4.155 8.322 9.254 -0.1995 -0.3502 -0.1032 26250TIP3 H235325 4.127 8.380 9.391 0.9548 0.9871 -0.4090 26251TIP3 OH235326 8.696 5.390 4.691 0.2777 0.0958 -0.1540 26251TIP3 H135327 8.615 5.342 4.709 0.5976 -0.9650 -1.4564 26251TIP3 H235328 8.766 5.330 4.716 0.6942 1.0372 1.0413 26252TIP3 OH235329 8.606 3.094 12.618 0.1610 -0.5804 -0.0280 26252TIP3 H135330 8.542 3.100 12.688 1.0043 -1.1537 0.8132 26252TIP3 H235331 8.649 3.180 12.617 1.1370 -1.0220 1.1553 26253TIP3 OH235332 7.269 6.269 0.565 -0.0780 0.5035 -0.0005 26253TIP3 H135333 7.358 6.256 0.532 -0.0581 -0.3075 0.3561 26253TIP3 H235334 7.262 6.209 0.640 -0.3491 1.7845 1.0447 26254TIP3 OH235335 7.789 7.421 9.417 0.2540 -0.2074 0.1290 26254TIP3 H135336 7.867 7.434 9.363 0.4467 -0.5861 0.3075 26254TIP3 H235337 7.795 7.329 9.445 -0.4409 -0.3393 -0.1396 26255TIP3 OH235338 0.216 7.157 12.294 -0.2311 -0.2717 -0.1641 26255TIP3 H135339 0.279 7.229 12.302 -1.2525 0.5793 0.6071 26255TIP3 H235340 0.142 7.185 12.348 0.1088 -2.7775 1.8018 26256TIP3 OH235341 2.845 4.326 3.736 -0.2628 -0.1304 -0.1738 26256TIP3 H135342 2.755 4.341 3.709 -0.3091 -0.1255 -0.0164 26256TIP3 H235343 2.897 4.381 3.678 -0.2289 -1.4076 -1.4129 26257TIP3 OH235344 3.708 1.828 9.207 0.5742 -0.0438 0.1269 26257TIP3 H135345 3.729 1.828 9.114 -0.1747 0.6383 -0.0408 26257TIP3 H235346 3.632 1.770 9.215 1.4658 -1.2068 0.5174 26258TIP3 OH235347 1.716 6.380 0.593 -0.0711 -0.1886 -0.2744 26258TIP3 H135348 1.684 6.387 0.503 -0.1103 3.1263 -0.1162 26258TIP3 H235349 1.724 6.286 0.608 -1.0211 -0.8847 -3.3804 26259TIP3 OH235350 2.564 10.631 4.008 -0.1857 0.4480 -0.0734 26259TIP3 H135351 2.496 10.565 4.016 0.3203 -0.0803 0.0043 26259TIP3 H235352 2.539 10.683 3.932 -0.7175 0.3195 0.0102 26260TIP3 OH235353 10.267 10.045 0.165 0.8903 -0.1699 -0.0868 26260TIP3 H135354 10.257 10.111 0.233 1.5087 -0.5059 0.3404 26260TIP3 H235355 10.362 10.036 0.154 0.8052 0.0482 -1.1649 26261TIP3 OH235356 5.545 0.185 2.582 -0.5698 0.2456 0.1067 26261TIP3 H135357 5.498 0.255 2.538 0.3248 1.2020 0.6319 26261TIP3 H235358 5.637 0.199 2.560 -0.3614 -0.7142 0.2933 26262TIP3 OH235359 4.162 6.984 3.997 0.2366 0.4806 0.1023 26262TIP3 H135360 4.205 6.935 3.927 -1.3093 2.2280 -2.2358 26262TIP3 H235361 4.232 7.001 4.061 1.9246 -0.4799 -1.3821 26263TIP3 OH235362 7.822 6.612 3.269 0.1121 -0.2458 0.3204 26263TIP3 H135363 7.903 6.565 3.248 -0.7734 -1.0830 -1.4525 26263TIP3 H235364 7.788 6.641 3.184 -2.0163 -0.8925 0.8849 26264TIP3 OH235365 3.327 3.448 8.828 0.1950 -0.2107 0.3971 26264TIP3 H135366 3.409 3.433 8.875 0.2053 0.9749 0.7757 26264TIP3 H235367 3.343 3.526 8.775 -0.7143 0.0805 0.5364 26265TIP3 OH235368 1.647 11.808 12.252 0.2996 -0.3160 -0.0899 26265TIP3 H135369 1.602 11.831 12.333 -2.5730 -2.0141 -1.0518 26265TIP3 H235370 1.731 11.854 12.257 -0.6389 1.3336 2.8381 26266TIP3 OH235371 7.421 10.851 10.401 0.3634 -0.0776 0.5838 26266TIP3 H135372 7.438 10.854 10.495 -1.8153 1.3521 1.0038 26266TIP3 H235373 7.353 10.784 10.390 -0.4044 0.7342 0.2446 26267TIP3 OH235374 8.482 7.644 9.918 -0.3605 0.3431 0.2521 26267TIP3 H135375 8.445 7.561 9.946 -0.8789 1.3207 2.7572 26267TIP3 H235376 8.417 7.710 9.945 0.8862 1.7026 0.0768 26268TIP3 OH235377 10.568 7.212 1.323 -0.5734 1.1088 -0.0665 26268TIP3 H135378 10.534 7.277 1.385 0.2303 1.6204 -0.1425 26268TIP3 H235379 10.662 7.225 1.324 -0.3618 -0.2935 0.1507 26269TIP3 OH235380 10.420 2.588 11.437 0.8083 0.4537 -0.3665 26269TIP3 H135381 10.328 2.563 11.444 0.7394 0.4544 -1.1272 26269TIP3 H235382 10.428 2.627 11.350 1.0075 2.6711 0.5812 26270TIP3 OH235383 5.074 8.834 10.777 0.0683 -0.3919 0.0449 26270TIP3 H135384 5.066 8.914 10.829 3.5622 1.0238 -1.3103 26270TIP3 H235385 5.021 8.850 10.699 -1.7212 -0.7495 1.1441 26271TIP3 OH235386 3.657 0.140 10.960 -0.7597 -0.4885 0.0119 26271TIP3 H135387 3.745 0.102 10.956 -1.4678 -2.3117 0.5820 26271TIP3 H235388 3.630 0.148 10.869 -0.3731 -0.9044 -0.1450 26272TIP3 OH235389 11.305 11.088 9.773 0.2132 0.3122 -0.0650 26272TIP3 H135390 11.221 11.127 9.750 -0.7390 -0.9797 1.0551 26272TIP3 H235391 11.348 11.072 9.688 -1.2764 -0.2843 -0.7500 26273TIP3 OH235392 8.474 7.415 5.117 0.6775 0.5530 -0.1929 26273TIP3 H135393 8.447 7.348 5.180 -0.4943 -1.3728 -2.5758 26273TIP3 H235394 8.413 7.487 5.131 1.1375 0.6529 1.5597 26274TIP3 OH235395 11.123 10.863 4.244 0.3532 -0.5222 -0.4097 26274TIP3 H135396 11.118 10.906 4.329 1.3385 2.0058 -1.5282 26274TIP3 H235397 11.035 10.828 4.230 -0.6988 1.5936 0.4392 26275TIP3 OH235398 4.246 5.567 3.591 0.7067 -0.3958 0.6719 26275TIP3 H135399 4.250 5.474 3.566 0.8723 -0.0537 -0.6608 26275TIP3 H235400 4.336 5.598 3.579 0.3597 0.2680 -0.2887 26276TIP3 OH235401 7.108 7.426 2.660 0.5486 -0.1296 0.2829 26276TIP3 H135402 7.047 7.355 2.681 -0.2596 0.1898 -0.9237 26276TIP3 H235403 7.120 7.420 2.565 0.5963 1.2468 0.1825 26277TIP3 OH235404 7.856 2.019 12.428 0.3447 0.3718 0.3441 26277TIP3 H135405 7.829 1.989 12.515 -0.7636 0.7303 0.1492 26277TIP3 H235406 7.930 1.963 12.405 -1.3142 -1.9070 0.2130 26278TIP3 OH235407 7.701 0.114 11.568 0.5363 -0.1354 -0.8086 26278TIP3 H135408 7.770 0.171 11.533 1.2305 0.7300 1.7545 26278TIP3 H235409 7.624 0.170 11.573 -0.1075 -0.7959 -2.6355 26279TIP3 OH235410 10.374 10.149 0.722 0.1287 -0.2240 -0.0649 26279TIP3 H135411 10.345 10.193 0.802 1.6490 -0.4905 0.6804 26279TIP3 H235412 10.356 10.211 0.652 -1.9285 -0.2860 0.3533 26280TIP3 OH235413 5.920 0.904 11.337 0.2948 0.2386 0.3698 26280TIP3 H135414 5.988 0.969 11.318 1.7755 -1.3668 -0.0483 26280TIP3 H235415 5.866 0.902 11.258 1.9181 -0.9938 -0.7700 26281TIP3 OH235416 0.243 3.377 0.490 0.0220 -0.3965 0.1866 26281TIP3 H135417 0.162 3.368 0.440 -0.4202 0.4074 0.7230 26281TIP3 H235418 0.214 3.388 0.580 0.7979 -1.6786 0.6263 26282TIP3 OH235419 9.932 11.569 12.089 0.3287 0.2012 -0.3926 26282TIP3 H135420 10.014 11.591 12.045 0.0518 1.2103 -0.4376 26282TIP3 H235421 9.928 11.631 12.162 -0.5706 0.4201 -0.6160 26283TIP3 OH235422 3.548 8.735 9.578 -0.7781 0.0611 0.1801 26283TIP3 H135423 3.498 8.815 9.566 -0.7295 0.0856 0.1420 26283TIP3 H235424 3.486 8.665 9.557 -1.1398 0.0441 1.2561 26284TIP3 OH235425 9.585 8.749 0.021 0.1490 0.3061 0.4400 26284TIP3 H135426 9.599 8.696 0.099 -1.5463 -2.1422 -0.7693 26284TIP3 H235427 9.645 8.712 -0.044 -1.5717 -0.7301 -0.6387 26285TIP3 OH235428 1.302 2.534 2.579 -0.1082 0.0972 0.3753 26285TIP3 H135429 1.368 2.550 2.512 -0.7780 -0.2359 -0.3763 26285TIP3 H235430 1.266 2.621 2.599 0.5455 0.2762 0.7792 26286TIP3 OH235431 2.012 6.992 1.625 0.2603 -0.2036 -0.9547 26286TIP3 H135432 2.043 7.061 1.684 1.8792 0.4868 -2.5228 26286TIP3 H235433 2.079 6.924 1.630 -0.4052 -0.8609 -0.8052 26287TIP3 OH235434 10.417 4.252 10.812 -0.2823 0.1425 0.5208 26287TIP3 H135435 10.511 4.267 10.809 -0.1702 -0.5942 0.2133 26287TIP3 H235436 10.406 4.175 10.868 -0.5111 -1.1674 -1.2324 26288TIP3 OH235437 10.551 7.468 1.440 -0.2624 -0.2850 -0.3643 26288TIP3 H135438 10.493 7.526 1.392 -0.2581 0.8853 0.9660 26288TIP3 H235439 10.567 7.514 1.523 0.6788 -1.6595 0.2515 26289TIP3 OH235440 5.843 7.349 11.771 0.6446 0.0482 0.0756 26289TIP3 H135441 5.890 7.330 11.690 2.2370 1.5965 0.5720 26289TIP3 H235442 5.854 7.443 11.785 0.9432 -0.2596 2.3867 26290TIP3 OH235443 11.580 0.042 9.024 0.3835 -0.2715 -0.5764 26290TIP3 H135444 11.548 -0.021 8.960 0.3597 -2.2100 1.2210 26290TIP3 H235445 11.638 -0.009 9.081 0.6776 1.4302 0.7554 26291TIP3 OH235446 6.381 4.100 10.278 0.0900 -0.1352 0.1538 26291TIP3 H135447 6.453 4.058 10.232 -0.6101 0.8965 -2.0036 26291TIP3 H235448 6.302 4.057 10.244 -0.6109 2.3869 -1.6957 26292TIP3 OH235449 6.374 8.146 11.571 -0.2373 0.0861 0.4922 26292TIP3 H135450 6.454 8.123 11.618 -0.6399 -3.1493 -0.1499 26292TIP3 H235451 6.312 8.077 11.594 -1.4595 0.1404 -2.2431 26293TIP3 OH235452 8.580 1.607 3.227 -0.3054 -0.5480 0.4657 26293TIP3 H135453 8.631 1.528 3.210 1.5157 0.8315 -0.8583 26293TIP3 H235454 8.631 1.656 3.291 -0.4431 0.3957 -0.1238 26294TIP3 OH235455 11.298 11.386 12.263 -0.2544 0.5960 0.2379 26294TIP3 H135456 11.218 11.342 12.237 0.1824 -0.0990 0.0347 26294TIP3 H235457 11.340 11.326 12.325 -0.6690 1.6667 1.6257 26295TIP3 OH235458 4.625 0.041 4.061 -0.3594 0.6153 -0.0269 26295TIP3 H135459 4.608 -0.051 4.041 -1.6541 0.4732 1.5427 26295TIP3 H235460 4.607 0.050 4.155 0.6303 2.2813 0.0548 26296TIP3 OH235461 6.181 6.003 3.322 0.1604 0.5234 0.1201 26296TIP3 H135462 6.267 6.002 3.365 -0.6173 0.5065 1.7465 26296TIP3 H235463 6.126 5.950 3.379 -0.9682 0.6396 -0.8425 26297TIP3 OH235464 4.525 6.606 2.778 -0.5933 -0.1101 0.7574 26297TIP3 H135465 4.503 6.694 2.747 -1.0277 0.1072 1.6356 26297TIP3 H235466 4.620 6.600 2.770 -0.6444 0.1147 -0.1138 26298TIP3 OH235467 9.305 10.040 11.705 -0.1063 0.6210 0.2666 26298TIP3 H135468 9.348 9.956 11.721 -0.0631 0.4195 -0.8169 26298TIP3 H235469 9.239 10.020 11.638 0.4787 1.6025 -0.6264 26299TIP3 OH235470 0.311 1.936 1.460 0.1574 0.4005 -0.1514 26299TIP3 H135471 0.329 2.017 1.412 2.1686 1.2658 1.8490 26299TIP3 H235472 0.375 1.874 1.427 -0.3924 0.0706 -0.6172 26300TIP3 OH235473 8.770 2.111 0.490 -0.2652 0.2860 0.4340 26300TIP3 H135474 8.757 2.176 0.420 -1.2164 1.0450 1.2960 26300TIP3 H235475 8.788 2.163 0.568 0.6061 -0.5563 0.8229 26301TIP3 OH235476 9.185 3.070 8.744 -0.2274 0.1759 0.1589 26301TIP3 H135477 9.113 3.107 8.795 -2.1960 1.0623 -2.9847 26301TIP3 H235478 9.188 2.978 8.770 -2.2144 0.2186 0.6873 26302TIP3 OH235479 8.108 9.452 3.268 -0.1153 0.0440 0.0379 26302TIP3 H135480 8.131 9.449 3.175 -1.2184 2.0199 -0.3321 26302TIP3 H235481 8.192 9.458 3.313 0.3855 0.1358 -0.8907 26303TIP3 OH235482 2.429 8.099 8.729 -0.0193 0.1213 -0.1049 26303TIP3 H135483 2.462 8.049 8.804 0.3270 -1.4558 -1.2473 26303TIP3 H235484 2.350 8.143 8.763 -0.3863 -1.2657 0.9605 26304TIP3 OH235485 8.723 1.528 10.750 0.1530 -0.2967 0.1550 26304TIP3 H135486 8.798 1.523 10.690 -0.0204 1.8092 -0.2835 26304TIP3 H235487 8.728 1.615 10.788 -1.2407 -0.6679 1.2713 26305TIP3 OH235488 11.863 4.560 0.969 -0.1569 0.8597 -0.0569 26305TIP3 H135489 11.791 4.562 1.032 -0.4723 -1.1098 -0.3076 26305TIP3 H235490 11.937 4.597 1.017 -1.2701 2.8974 0.2154 26306TIP3 OH235491 10.987 6.250 1.928 0.0074 -0.3746 -0.1737 26306TIP3 H135492 11.066 6.273 1.977 0.5391 0.1577 -1.2440 26306TIP3 H235493 10.917 6.252 1.993 0.9044 -1.1550 0.8646 26307TIP3 OH235494 1.553 10.115 11.473 -0.5330 -0.2188 -0.0097 26307TIP3 H135495 1.540 10.020 11.477 -0.3080 -0.2690 -0.3811 26307TIP3 H235496 1.541 10.137 11.380 -0.0962 0.0446 -0.0062 26308TIP3 OH235497 7.585 1.926 0.400 0.2075 0.1780 -0.6322 26308TIP3 H135498 7.650 1.989 0.370 1.8759 -0.3870 1.5584 26308TIP3 H235499 7.583 1.858 0.332 2.7817 -0.3511 -0.2724 26309TIP3 OH235500 3.680 10.493 3.308 0.2795 -0.1720 0.2084 26309TIP3 H135501 3.666 10.404 3.342 -0.4186 0.0861 0.6342 26309TIP3 H235502 3.767 10.516 3.339 -0.1569 -0.1229 1.4834 26310TIP3 OH235503 7.597 6.598 8.526 -0.2572 0.2530 0.4464 26310TIP3 H135504 7.657 6.575 8.597 1.1424 0.6070 -0.5614 26310TIP3 H235505 7.623 6.686 8.500 -0.6518 0.0902 -0.5643 26311TIP3 OH235506 7.348 2.129 10.652 -0.1778 -0.3037 -0.2940 26311TIP3 H135507 7.399 2.068 10.599 1.0398 -0.3587 0.8863 26311TIP3 H235508 7.408 2.159 10.720 -1.0978 1.3138 -0.1233 26312TIP3 OH235509 0.280 4.511 2.512 0.4692 -0.5701 0.2683 26312TIP3 H135510 0.212 4.579 2.518 0.7276 -0.2122 -0.7284 26312TIP3 H235511 0.362 4.558 2.529 0.5170 -0.9333 1.1030 26313TIP3 OH235512 9.765 3.432 1.611 0.3731 0.2756 -0.0233 26313TIP3 H135513 9.739 3.523 1.598 -1.5231 -0.1799 0.3171 26313TIP3 H235514 9.725 3.384 1.538 0.9797 -0.3466 0.0443 26314TIP3 OH235515 7.613 0.388 11.466 -0.2619 -0.2837 0.3410 26314TIP3 H135516 7.607 0.480 11.490 0.8117 0.4006 -1.7561 26314TIP3 H235517 7.533 0.370 11.416 1.7473 1.1085 -3.8071 26315TIP3 OH235518 1.532 0.344 9.384 -0.1390 0.8545 -0.4141 26315TIP3 H135519 1.587 0.420 9.399 0.8293 0.2746 -0.9700 26315TIP3 H235520 1.587 0.269 9.406 -0.9001 0.2841 -0.3977 26316TIP3 OH235521 3.360 0.680 10.758 -0.9008 0.1142 0.7679 26316TIP3 H135522 3.291 0.724 10.708 -0.5897 0.3220 0.5166 26316TIP3 H235523 3.347 0.708 10.848 -1.8008 -0.6832 0.9046 26317TIP3 OH235524 0.254 4.093 8.184 0.6984 0.2950 -0.5373 26317TIP3 H135525 0.226 4.169 8.133 -1.6449 -0.0593 0.0965 26317TIP3 H235526 0.349 4.097 8.182 0.7205 1.1119 -3.6639 26318TIP3 OH235527 5.410 1.631 1.163 -0.3430 -0.2412 -0.2458 26318TIP3 H135528 5.361 1.574 1.104 1.6681 0.3401 -2.6107 26318TIP3 H235529 5.370 1.717 1.152 0.2335 -0.0684 -1.0351 26319TIP3 OH235530 0.266 2.707 7.685 0.2865 -0.1275 0.1302 26319TIP3 H135531 0.173 2.690 7.674 0.4683 -0.9405 -0.1998 26319TIP3 H235532 0.276 2.721 7.779 -0.1535 -0.1595 0.1846 26320TIP3 OH235533 11.141 9.762 10.282 0.7055 -0.3802 0.1078 26320TIP3 H135534 11.179 9.675 10.276 -0.7984 -0.9528 -3.7385 26320TIP3 H235535 11.059 9.757 10.234 -0.1178 2.8623 0.8816 26321TIP3 OH235536 6.978 1.359 0.397 0.0258 0.0113 -0.1574 26321TIP3 H135537 7.039 1.288 0.375 -1.5802 -0.7320 -2.5805 26321TIP3 H235538 7.034 1.428 0.433 1.7019 -2.3167 2.1633 26322TIP3 OH235539 4.512 2.644 7.935 0.1384 0.2308 1.1332 26322TIP3 H135540 4.607 2.652 7.949 0.2085 0.1350 0.7242 26322TIP3 H235541 4.492 2.713 7.872 0.2187 -0.7901 -0.0381 26323TIP3 OH235542 11.327 11.065 0.526 0.9685 0.1592 -0.0316 26323TIP3 H135543 11.317 11.001 0.456 -1.5751 0.2057 0.2033 26323TIP3 H235544 11.238 11.080 0.558 1.7829 1.9469 1.6007 26324TIP3 OH235545 1.769 7.033 9.013 -0.2887 -0.1937 -0.8201 26324TIP3 H135546 1.763 7.103 9.079 2.1025 1.4262 -2.1763 26324TIP3 H235547 1.775 7.079 8.930 3.0345 -1.8648 -1.6417 26325TIP3 OH235548 1.644 6.564 9.004 -0.3643 0.0970 0.3904 26325TIP3 H135549 1.556 6.561 8.967 0.3370 -0.0750 -1.3317 26325TIP3 H235550 1.641 6.637 9.067 -2.1354 -0.8857 1.5307 26326TIP3 OH235551 1.953 9.365 3.411 0.1435 0.7096 0.1931 26326TIP3 H135552 1.918 9.449 3.440 -0.7088 1.0446 -1.6711 26326TIP3 H235553 1.969 9.316 3.493 -1.2303 1.9206 1.2425 26327TIP3 OH235554 11.072 1.987 0.418 -0.6059 -0.3492 0.1176 26327TIP3 H135555 11.051 2.077 0.391 -0.4972 -0.7764 -1.4882 26327TIP3 H235556 11.166 1.990 0.437 -0.4996 -0.2247 -0.4051 26328TIP3 OH235557 0.540 4.878 4.266 -0.4631 0.3901 -0.1680 26328TIP3 H135558 0.557 4.964 4.304 0.4138 -0.4151 1.3193 26328TIP3 H235559 0.445 4.867 4.274 -0.7335 1.6262 -1.3260 26329TIP3 OH235560 7.798 6.956 12.427 0.0424 0.5443 -0.0767 26329TIP3 H135561 7.879 6.999 12.455 -0.1946 0.2242 1.1236 26329TIP3 H235562 7.760 6.921 12.507 -0.3664 -0.8924 -0.8628 26330TIP3 OH235563 2.271 9.553 9.464 -0.7485 0.4116 0.0742 26330TIP3 H135564 2.272 9.595 9.550 1.8216 1.6287 -0.4653 26330TIP3 H235565 2.363 9.541 9.441 -1.2479 -4.2842 -0.5046 26331TIP3 OH235566 5.407 2.395 12.395 0.1648 0.1227 0.0285 26331TIP3 H135567 5.465 2.470 12.405 0.0028 0.1073 1.1636 26331TIP3 H235568 5.350 2.419 12.321 1.1322 0.4314 -0.6398 26332TIP3 OH235569 5.857 9.463 3.124 0.0329 -0.3633 -0.0438 26332TIP3 H135570 5.791 9.402 3.089 1.7192 -2.0875 -0.4154 26332TIP3 H235571 5.877 9.430 3.211 1.7531 -1.0834 -0.6577 26333TIP3 OH235572 8.763 2.611 2.453 -0.0282 0.6941 0.3552 26333TIP3 H135573 8.766 2.549 2.380 0.6373 -0.4356 1.2954 26333TIP3 H235574 8.848 2.655 2.452 0.0589 0.5344 0.5592 26334TIP3 OH235575 3.281 11.264 0.932 -0.2757 0.1907 0.5046 26334TIP3 H135576 3.287 11.234 1.023 -2.4287 -0.0320 0.6379 26334TIP3 H235577 3.214 11.333 0.934 -0.1153 0.4131 -0.8621 26335TIP3 OH235578 7.073 2.990 1.225 0.2092 0.2022 -0.4074 26335TIP3 H135579 7.051 3.006 1.317 -1.6477 -0.3147 -0.7228 26335TIP3 H235580 7.024 3.056 1.176 0.6469 0.0414 -1.0777 26336TIP3 OH235581 3.491 11.680 10.894 0.1417 0.2931 -0.1026 26336TIP3 H135582 3.495 11.718 10.981 2.2647 -0.5039 0.2189 26336TIP3 H235583 3.424 11.612 10.900 -1.3088 1.7106 0.2388 26337TIP3 OH235584 2.553 11.180 3.031 -0.0714 0.2268 -0.0185 26337TIP3 H135585 2.606 11.154 2.956 -2.4701 -0.0652 -1.7160 26337TIP3 H235586 2.485 11.113 3.038 -0.5776 0.8518 1.7292 26338TIP3 OH235587 1.095 10.256 2.648 0.4054 0.0523 0.1887 26338TIP3 H135588 1.138 10.319 2.590 -2.4620 0.5847 -1.5695 26338TIP3 H235589 1.124 10.171 2.616 1.1166 0.4005 -0.1109 26339TIP3 OH235590 6.564 8.493 1.483 0.0250 0.6588 -0.0702 26339TIP3 H135591 6.630 8.480 1.551 -2.3369 -1.9694 2.0026 26339TIP3 H235592 6.554 8.588 1.476 3.1571 1.1098 0.2665 26340TIP3 OH235593 -0.016 6.116 2.895 0.4387 0.0937 -0.4845 26340TIP3 H135594 -0.053 6.060 2.827 0.0582 1.2739 -1.2705 26340TIP3 H235595 0.078 6.118 2.878 0.7831 -1.9539 0.8080 26341TIP3 OH235596 8.985 2.470 2.289 -0.2503 -0.1509 -0.0441 26341TIP3 H135597 9.060 2.416 2.265 -0.5689 -0.6271 0.0028 26341TIP3 H235598 9.017 2.560 2.287 0.0161 -0.2534 -1.1810 26342TIP3 OH235599 1.255 9.601 0.596 -0.0300 -0.0330 0.1268 26342TIP3 H135600 1.270 9.695 0.610 0.8032 -0.0907 -0.3377 26342TIP3 H235601 1.181 9.598 0.535 -0.4923 0.3046 0.6609 26343TIP3 OH235602 9.176 11.474 8.929 0.3495 0.1207 0.1065 26343TIP3 H135603 9.269 11.452 8.928 0.4540 0.4486 1.2823 26343TIP3 H235604 9.140 11.428 8.853 1.2242 -1.1243 0.4050 26344TIP3 OH235605 9.140 3.926 12.354 0.1081 -0.2038 -0.0774 26344TIP3 H135606 9.120 3.895 12.442 -2.2354 0.0470 -0.4548 26344TIP3 H235607 9.236 3.920 12.347 0.2162 -1.6747 1.9186 26345TIP3 OH235608 11.850 8.795 0.485 0.5348 -0.6731 0.1986 26345TIP3 H135609 11.870 8.781 0.577 -0.3597 2.6468 1.0306 26345TIP3 H235610 11.927 8.840 0.450 -1.3216 3.5328 1.0021 26346TIP3 OH235611 6.803 2.035 8.061 -0.6067 -0.3257 0.4367 26346TIP3 H135612 6.884 2.000 8.023 0.2113 0.9702 0.9307 26346TIP3 H235613 6.797 2.124 8.026 -0.3975 0.5329 2.4743 26347TIP3 OH235614 3.207 0.715 1.079 0.4807 -0.5670 -0.0124 26347TIP3 H135615 3.141 0.755 1.023 2.4370 1.7189 -0.8408 26347TIP3 H235616 3.266 0.670 1.019 1.7240 0.5715 0.3221 26348TIP3 OH235617 2.797 2.639 9.765 0.0754 -0.4634 -0.8254 26348TIP3 H135618 2.801 2.558 9.816 0.2645 0.1359 0.1320 26348TIP3 H235619 2.809 2.611 9.674 0.3525 -1.4840 -0.4856 26349TIP3 OH235620 0.266 7.433 4.174 -0.1125 0.1929 -0.1588 26349TIP3 H135621 0.285 7.380 4.251 -0.1764 1.2036 0.5665 26349TIP3 H235622 0.174 7.413 4.154 0.0718 -0.5179 -0.3558 26350TIP3 OH235623 11.439 11.126 0.945 -0.1098 0.4224 -0.3778 26350TIP3 H135624 11.449 11.221 0.943 -0.9417 0.5256 0.0954 26350TIP3 H235625 11.525 11.093 0.971 0.4981 0.9721 -1.6076 26351TIP3 OH235626 3.651 3.139 8.477 -0.3805 0.6260 0.0339 26351TIP3 H135627 3.639 3.151 8.571 -1.3547 -0.1329 0.0244 26351TIP3 H235628 3.568 3.103 8.446 -1.1679 3.5064 -1.6279 26352TIP3 OH235629 11.600 2.660 3.863 0.7482 -0.3618 0.1653 26352TIP3 H135630 11.554 2.579 3.884 0.6917 -0.6057 -0.8692 26352TIP3 H235631 11.631 2.648 3.773 -1.0466 1.5504 -0.7909 26353TIP3 OH235632 6.776 11.239 10.295 -0.4677 -0.8336 -0.4815 26353TIP3 H135633 6.712 11.190 10.348 -2.0282 0.0156 -1.4845 26353TIP3 H235634 6.724 11.308 10.254 1.1237 -0.1296 -1.3870 26354TIP3 OH235635 10.023 8.067 3.014 0.3747 0.0758 1.1305 26354TIP3 H135636 9.947 8.010 3.012 -0.6142 1.2924 2.4663 26354TIP3 H235637 10.097 8.009 2.994 -0.7807 -1.2803 0.6137 26355TIP3 OH235638 0.040 6.753 2.221 -0.4747 0.6850 -0.2161 26355TIP3 H135639 -0.044 6.790 2.196 -0.3402 -0.2092 -2.2160 26355TIP3 H235640 0.037 6.663 2.189 1.7394 1.0333 -1.6058 26356TIP3 OH235641 2.191 6.701 2.562 -0.0688 -1.1013 -0.1454 26356TIP3 H135642 2.096 6.683 2.561 -0.5618 0.7868 2.4544 26356TIP3 H235643 2.201 6.777 2.505 -0.1777 -1.1164 -0.1852 26357TIP3 OH235644 1.295 8.147 0.359 0.1943 0.2568 -0.0869 26357TIP3 H135645 1.207 8.179 0.339 -0.1054 -0.4126 0.1480 26357TIP3 H235646 1.343 8.157 0.277 -0.1466 0.4796 -0.2622 26358TIP3 OH235647 10.714 0.947 0.610 0.7269 0.3446 0.1340 26358TIP3 H135648 10.735 0.936 0.702 0.1751 -0.5689 0.1697 26358TIP3 H235649 10.776 1.012 0.578 0.5921 1.0493 1.2650 26359TIP3 OH235650 10.912 3.224 3.508 0.0473 0.3813 -0.1142 26359TIP3 H135651 10.879 3.165 3.575 -0.4203 -1.5620 -1.9367 26359TIP3 H235652 10.972 3.282 3.555 -1.7309 0.4496 2.2943 26360TIP3 OH235653 5.356 9.520 10.543 0.0028 0.1863 -0.1313 26360TIP3 H135654 5.415 9.479 10.480 -2.3126 -1.4566 -1.3804 26360TIP3 H235655 5.386 9.490 10.628 -0.6703 -3.0389 -0.9234 26361TIP3 OH235656 8.084 8.567 8.155 0.3718 0.3303 -0.7382 26361TIP3 H135657 8.054 8.484 8.193 0.7650 0.1788 -0.7559 26361TIP3 H235658 8.173 8.549 8.126 0.6832 0.9364 -0.1732 26362TIP3 OH235659 4.292 9.286 0.056 0.2295 0.3722 0.7390 26362TIP3 H135660 4.207 9.330 0.048 -0.3512 -0.4268 2.0197 26362TIP3 H235661 4.269 9.195 0.078 1.3857 -0.5857 -1.7138 26363TIP3 OH235662 3.209 6.889 1.422 0.4214 0.2828 0.0160 26363TIP3 H135663 3.213 6.984 1.422 2.5817 0.2322 -0.3829 26363TIP3 H235664 3.251 6.863 1.340 -0.7560 -1.0170 -0.2146 26364TIP3 OH235665 7.931 6.205 11.575 -0.1715 0.3871 -0.2845 26364TIP3 H135666 7.866 6.208 11.645 0.0410 1.7191 -0.1149 26364TIP3 H235667 7.981 6.286 11.585 1.0025 -0.2268 -0.9023 26365TIP3 OH235668 11.706 8.276 11.166 0.2866 0.1220 -0.3301 26365TIP3 H135669 11.626 8.274 11.218 -0.6146 0.6144 -1.6334 26365TIP3 H235670 11.765 8.335 11.213 -0.5351 0.6308 0.0595 26366TIP3 OH235671 2.496 1.030 10.358 -0.1864 -0.0641 0.0044 26366TIP3 H135672 2.568 1.081 10.397 0.0739 0.7148 -1.4253 26366TIP3 H235673 2.539 0.970 10.298 -0.6279 -0.7626 0.3838 26367TIP3 OH235674 4.162 8.793 8.923 0.0233 0.0730 -0.2517 26367TIP3 H135675 4.189 8.882 8.899 -0.3094 -0.5548 -3.3033 26367TIP3 H235676 4.068 8.801 8.938 0.0122 0.2753 -0.4154 26368TIP3 OH235677 5.171 2.055 8.138 0.4200 0.0127 0.3907 26368TIP3 H135678 5.089 2.103 8.131 -0.2070 -0.8135 1.6830 26368TIP3 H235679 5.146 1.963 8.134 1.0016 -0.3155 2.6005 26369TIP3 OH235680 9.047 9.556 11.895 0.0654 -0.0686 -0.4193 26369TIP3 H135681 9.124 9.603 11.866 0.6193 -0.0576 0.9803 26369TIP3 H235682 9.027 9.495 11.824 1.0611 0.2717 -1.0023 26370TIP3 OH235683 6.191 9.477 1.861 0.2039 0.2977 -0.6418 26370TIP3 H135684 6.241 9.481 1.779 1.9217 0.3326 0.3525 26370TIP3 H235685 6.102 9.500 1.836 1.1171 2.5033 -2.1329 26371TIP3 OH235686 3.982 6.476 10.364 -0.0721 0.1693 -0.3057 26371TIP3 H135687 3.961 6.408 10.300 1.0143 0.9702 -1.5582 26371TIP3 H235688 3.969 6.558 10.317 -1.2372 0.8668 1.1437 26372TIP3 OH235689 9.843 3.486 11.408 -0.3703 -0.0312 1.2451 26372TIP3 H135690 9.863 3.420 11.475 -1.9689 -1.2446 0.6053 26372TIP3 H235691 9.924 3.534 11.396 0.0498 0.0757 3.8689 26373TIP3 OH235692 3.846 4.010 11.488 -0.0181 -0.0326 -0.2621 26373TIP3 H135693 3.810 3.923 11.472 0.6299 -0.5445 0.9772 26373TIP3 H235694 3.798 4.067 11.427 -0.4636 -1.2365 -1.0710 26374TIP3 OH235695 4.120 2.228 0.949 0.1081 1.0171 -0.7139 26374TIP3 H135696 4.159 2.157 0.899 0.7026 -0.5505 1.7983 26374TIP3 H235697 4.195 2.275 0.986 -0.2386 -0.0677 1.5356 26375TIP3 OH235698 1.305 5.797 10.912 -0.0612 -0.0299 0.0274 26375TIP3 H135699 1.268 5.854 10.980 0.0709 0.0625 0.0208 26375TIP3 H235700 1.383 5.759 10.953 -0.0779 -0.1074 -0.0130 26376TIP3 OH235701 6.879 11.788 1.110 0.6094 0.0729 -0.2018 26376TIP3 H135702 6.872 11.789 1.014 1.1323 0.7087 -0.2383 26376TIP3 H235703 6.830 11.864 1.138 -0.0654 -0.4583 0.0827 26377TIP3 OH235704 0.845 10.680 8.539 0.6823 0.0164 -0.3367 26377TIP3 H135705 0.853 10.732 8.619 -2.2217 0.0360 0.0685 26377TIP3 H235706 0.929 10.690 8.495 1.1076 3.0961 0.8905 26378TIP3 OH235707 9.969 7.853 4.967 0.0031 -0.1315 0.3321 26378TIP3 H135708 10.042 7.900 5.006 -0.4913 -0.4230 1.6317 26378TIP3 H235709 9.933 7.913 4.902 -0.4757 1.2056 1.7909 26379TIP3 OH235710 4.655 9.902 12.079 0.5714 0.4218 -0.0476 26379TIP3 H135711 4.734 9.848 12.090 1.1277 1.4390 1.2721 26379TIP3 H235712 4.663 9.938 11.991 -0.4169 -2.5112 -1.4513 26380TIP3 OH235713 10.785 11.440 2.643 -0.2415 0.0806 0.0051 26380TIP3 H135714 10.853 11.492 2.601 0.4728 0.9503 2.1371 26380TIP3 H235715 10.721 11.424 2.573 0.8303 1.5222 -1.3798 26381TIP3 OH235716 10.653 5.119 10.556 0.5986 -0.4832 0.2993 26381TIP3 H135717 10.635 5.130 10.463 0.0939 -0.1685 0.4261 26381TIP3 H235718 10.737 5.074 10.560 0.4554 -0.8128 -0.3132 26382TIP3 OH235719 9.319 8.906 11.280 -0.4729 -0.6242 0.4201 26382TIP3 H135720 9.320 8.825 11.331 -0.9874 -0.7295 0.2659 26382TIP3 H235721 9.259 8.888 11.207 -0.5718 -0.1155 0.3733 26383TIP3 OH235722 1.319 11.113 11.280 -0.2950 0.0682 -0.0678 26383TIP3 H135723 1.392 11.080 11.333 0.4993 -0.3583 -1.3907 26383TIP3 H235724 1.342 11.205 11.265 0.8529 -0.4677 -1.8573 26384TIP3 OH235725 4.723 1.378 9.682 0.3058 0.4583 0.1174 26384TIP3 H135726 4.654 1.443 9.669 0.1867 0.1429 -0.9216 26384TIP3 H235727 4.699 1.305 9.626 1.5285 0.3767 -0.3359 26385TIP3 OH235728 1.670 10.169 8.846 0.0015 0.9929 0.3181 26385TIP3 H135729 1.583 10.154 8.809 -0.4737 1.2933 1.2797 26385TIP3 H235730 1.653 10.214 8.929 1.0328 0.2133 0.9718 26386TIP3 OH235731 5.859 0.407 3.335 -0.3438 0.5832 0.5821 26386TIP3 H135732 5.783 0.457 3.365 -0.7391 0.6388 -0.4834 26386TIP3 H235733 5.832 0.368 3.252 1.0547 1.2827 -0.2539 26387TIP3 OH235734 2.372 9.159 3.547 -0.1327 0.0428 0.5515 26387TIP3 H135735 2.363 9.111 3.464 1.1112 -0.7751 0.8638 26387TIP3 H235736 2.298 9.220 3.547 -1.4916 -1.5201 -0.1067 26388TIP3 OH235737 9.696 8.187 10.820 0.5172 -0.0513 0.4709 26388TIP3 H135738 9.656 8.264 10.779 0.0846 -1.5439 -2.1376 26388TIP3 H235739 9.629 8.119 10.814 1.4485 -1.0651 1.2241 26389TIP3 OH235740 4.232 6.521 12.658 0.3179 -0.0490 0.1979 26389TIP3 H135741 4.302 6.538 12.722 0.7158 -1.1983 0.0919 26389TIP3 H235742 4.265 6.558 12.576 0.7227 -0.3959 0.1987 26390TIP3 OH235743 2.871 2.955 2.773 -0.4607 0.0992 -0.3621 26390TIP3 H135744 2.923 2.916 2.702 1.3874 0.7752 0.5495 26390TIP3 H235745 2.932 2.962 2.846 -1.4046 2.4050 0.2842 26391TIP3 OH235746 3.981 2.515 3.613 -0.9093 0.2181 -0.1559 26391TIP3 H135747 3.978 2.611 3.610 -0.5020 0.2100 -0.9302 26391TIP3 H235748 3.893 2.490 3.642 -2.8571 0.6711 -4.7817 26392TIP3 OH235749 6.424 6.364 3.350 -0.1439 0.0761 0.3009 26392TIP3 H135750 6.469 6.442 3.319 1.5230 -0.1246 2.0242 26392TIP3 H235751 6.331 6.389 3.351 0.1785 1.4218 -0.8084 26393TIP3 OH235752 6.306 2.898 4.238 -0.5435 -0.0783 0.0115 26393TIP3 H135753 6.349 2.891 4.153 0.7876 0.0722 0.6467 26393TIP3 H235754 6.213 2.907 4.218 -0.2862 -0.4431 -1.4056 26394TIP3 OH235755 5.246 3.794 4.092 -0.3780 -0.8119 -0.1768 26394TIP3 H135756 5.245 3.862 4.159 -1.3379 0.0707 -1.0466 26394TIP3 H235757 5.273 3.715 4.138 2.4628 0.4569 0.5319 26395TIP3 OH235758 0.467 1.534 3.977 -0.6039 0.0290 -0.4781 26395TIP3 H135759 0.523 1.495 4.044 -0.3016 -0.3977 -0.9678 26395TIP3 H235760 0.490 1.627 3.977 -1.1012 0.1669 0.4776 26396TIP3 OH235761 6.843 4.427 0.896 0.1807 -0.0828 0.4993 26396TIP3 H135762 6.790 4.505 0.882 -0.5534 -0.6287 0.1925 26396TIP3 H235763 6.881 4.439 0.983 -1.5130 -0.2974 1.2941 26397TIP3 OH235764 9.843 9.798 3.672 -0.4774 -0.0396 0.0262 26397TIP3 H135765 9.789 9.841 3.606 -1.1670 1.1503 1.2824 26397TIP3 H235766 9.820 9.844 3.754 0.6977 -1.1110 0.9932 26398TIP3 OH235767 7.423 1.909 4.472 -0.0753 -0.2371 0.1585 26398TIP3 H135768 7.397 1.908 4.380 0.4135 2.5365 -0.0686 26398TIP3 H235769 7.350 1.950 4.518 0.1727 -0.5572 0.8730 26399TIP3 OH235770 9.087 2.366 9.854 -0.5761 0.3573 0.3379 26399TIP3 H135771 9.024 2.331 9.791 -0.9802 0.9305 0.4137 26399TIP3 H235772 9.108 2.453 9.821 0.2033 0.1616 0.3018 26400TIP3 OH235773 10.276 3.761 0.644 -0.3337 -0.1545 0.1005 26400TIP3 H135774 10.227 3.805 0.575 -0.1649 -1.4824 -0.9005 26400TIP3 H235775 10.352 3.817 0.660 -1.1366 0.9073 0.2667 26401TIP3 OH235776 2.995 3.737 3.394 0.3750 -0.4704 -0.5187 26401TIP3 H135777 3.038 3.812 3.353 -0.7788 0.5569 0.0763 26401TIP3 H235778 3.066 3.687 3.434 1.0732 0.9555 0.0959 26402TIP3 OH235779 6.988 2.701 12.250 -0.2082 0.2387 -0.2337 26402TIP3 H135780 6.961 2.615 12.283 0.4686 0.0796 -0.0787 26402TIP3 H235781 7.003 2.753 12.329 3.3667 -0.7279 -0.0808 26403TIP3 OH235782 5.422 1.904 2.464 -0.2606 0.0428 -0.3028 26403TIP3 H135783 5.349 1.887 2.525 -0.7259 -0.3128 -0.9489 26403TIP3 H235784 5.412 1.837 2.396 0.5772 0.0973 -0.4902 26404TIP3 OH235785 3.163 5.855 0.486 -0.1505 -0.6657 0.0034 26404TIP3 H135786 3.120 5.773 0.512 -2.6949 0.6003 0.1391 26404TIP3 H235787 3.138 5.867 0.395 1.4618 -0.7457 -0.4723 26405TIP3 OH235788 5.654 1.270 3.801 -0.3421 -0.4458 0.0212 26405TIP3 H135789 5.730 1.324 3.779 0.9486 -2.1817 0.0590 26405TIP3 H235790 5.617 1.311 3.880 -0.0789 1.0035 -0.5855 26406TIP3 OH235791 9.296 1.173 10.857 -0.3843 0.6603 -0.5742 26406TIP3 H135792 9.379 1.171 10.905 -0.4460 -1.3631 -0.4547 26406TIP3 H235793 9.321 1.160 10.765 -0.5224 0.5923 -0.6027 26407TIP3 OH235794 1.099 5.220 3.413 -0.3637 0.0700 0.2929 26407TIP3 H135795 1.152 5.283 3.364 -2.0707 1.8413 0.5981 26407TIP3 H235796 1.129 5.134 3.383 3.1179 0.9027 0.9382 26408TIP3 OH235797 1.975 2.157 8.302 -0.4053 0.0939 -0.2484 26408TIP3 H135798 1.952 2.138 8.392 -0.8597 1.4353 -0.0534 26408TIP3 H235799 1.897 2.199 8.265 0.0652 0.3368 -1.0005 26409TIP3 OH235800 5.571 11.340 3.183 -0.2326 0.4765 -0.2101 26409TIP3 H135801 5.512 11.415 3.191 -1.6312 -0.3316 -2.0485 26409TIP3 H235802 5.659 11.377 3.190 -0.9088 2.1204 0.0157 26410TIP3 OH235803 9.728 6.075 0.026 0.1427 -0.4363 -0.5639 26410TIP3 H135804 9.728 6.165 -0.007 -0.4427 -0.3006 -0.2202 26410TIP3 H235805 9.816 6.042 0.008 0.4033 0.2482 -0.5741 26411TIP3 OH235806 1.359 9.027 11.855 0.1759 -0.6214 -0.0968 26411TIP3 H135807 1.419 9.045 11.783 0.2539 -0.1352 0.0856 26411TIP3 H235808 1.362 9.106 11.909 -2.5885 0.5206 -1.4396 26412TIP3 OH235809 7.249 5.386 0.310 -0.8747 -0.4438 0.3859 26412TIP3 H135810 7.206 5.424 0.233 -0.1949 0.7581 0.5832 26412TIP3 H235811 7.270 5.296 0.283 2.4950 0.8899 -2.2373 26413TIP3 OH235812 2.623 2.966 1.682 -0.5438 0.4835 0.2447 26413TIP3 H135813 2.711 3.003 1.684 -0.6440 0.6982 1.9891 26413TIP3 H235814 2.570 3.033 1.638 0.1217 0.4051 -0.7010 26414TIP3 OH235815 1.695 8.300 9.931 -0.0165 0.2714 -0.1896 26414TIP3 H135816 1.687 8.220 9.984 0.7157 0.3534 0.0511 26414TIP3 H235817 1.729 8.270 9.847 -2.3243 -0.0294 -1.0971 26415TIP3 OH235818 0.576 2.257 0.911 -0.2966 -0.3206 -0.1989 26415TIP3 H135819 0.639 2.271 0.840 1.1108 -0.5042 0.9755 26415TIP3 H235820 0.505 2.207 0.870 0.4963 -0.4672 -1.4615 26416TIP3 OH235821 3.544 0.751 9.892 0.6695 -0.3708 0.0098 26416TIP3 H135822 3.631 0.759 9.852 0.0238 1.8764 -1.0627 26416TIP3 H235823 3.509 0.669 9.857 3.2386 -2.7724 2.4646 26417TIP3 OH235824 3.065 2.777 11.318 -0.4557 -0.4043 0.4540 26417TIP3 H135825 3.033 2.854 11.270 -1.7308 -2.0866 -1.5688 26417TIP3 H235826 3.023 2.703 11.275 2.2060 -2.4179 1.0606 26418TIP3 OH235827 5.689 10.910 3.128 0.0894 -0.2627 -0.5723 26418TIP3 H135828 5.782 10.932 3.138 0.4714 -1.4281 -1.3642 26418TIP3 H235829 5.687 10.814 3.123 -1.1424 -0.2474 -0.7395 26419TIP3 OH235830 2.751 8.558 0.229 -0.5088 0.6831 -0.4764 26419TIP3 H135831 2.841 8.535 0.206 -0.0898 1.6127 0.1733 26419TIP3 H235832 2.704 8.475 0.225 0.2608 0.2601 -1.3032 26420TIP3 OH235833 8.910 1.312 1.114 0.3390 -0.5484 -0.1875 26420TIP3 H135834 8.940 1.386 1.167 -1.2882 0.7109 -0.9208 26420TIP3 H235835 8.968 1.311 1.038 -0.2280 0.6588 -0.6695 26421TIP3 OH235836 1.546 7.005 3.974 0.2850 -0.0720 0.4641 26421TIP3 H135837 1.625 6.953 3.957 -2.1288 -4.2233 0.4179 26421TIP3 H235838 1.508 7.021 3.888 0.4627 0.8763 0.5524 26422TIP3 OH235839 5.202 2.395 11.862 -0.3006 0.1917 0.5041 26422TIP3 H135840 5.204 2.329 11.792 -1.6821 0.1999 0.4408 26422TIP3 H235841 5.256 2.357 11.932 -0.6549 -0.7770 0.2665 26423TIP3 OH235842 10.818 5.107 10.853 0.0725 -0.0567 1.6147 26423TIP3 H135843 10.738 5.128 10.902 0.2267 0.6389 1.5722 26423TIP3 H235844 10.887 5.106 10.920 0.4669 1.9362 1.2985 26424TIP3 OH235845 7.865 6.552 2.833 -0.0759 -0.0712 -0.5397 26424TIP3 H135846 7.809 6.574 2.908 -1.9426 -0.5285 -1.7176 26424TIP3 H235847 7.804 6.517 2.768 1.6783 -1.0022 -1.7574 26425TIP3 OH235848 1.584 10.695 8.556 0.2406 0.5801 0.1704 26425TIP3 H135849 1.584 10.743 8.474 1.0559 1.1102 0.4565 26425TIP3 H235850 1.497 10.710 8.594 0.0557 0.7881 -0.3365 26426TIP3 OH235851 9.228 7.371 10.650 0.1375 0.2233 0.3182 26426TIP3 H135852 9.224 7.340 10.741 1.4202 -1.4339 -0.1544 26426TIP3 H235853 9.289 7.312 10.607 0.0848 1.4115 -1.4816 26427TIP3 OH235854 5.925 4.156 3.374 0.1332 -0.2570 -0.5734 26427TIP3 H135855 5.897 4.069 3.401 -0.5815 -0.0993 -0.7595 26427TIP3 H235856 5.976 4.189 3.447 -2.3130 0.4327 0.9600 26428TIP3 OH235857 11.248 2.584 4.478 0.7191 -0.1715 -0.4339 26428TIP3 H135858 11.327 2.532 4.492 1.0865 0.3324 -0.6057 26428TIP3 H235859 11.179 2.519 4.465 0.9057 -0.6246 0.7619 26429TIP3 OH235860 3.604 4.527 2.605 -0.0857 -0.1222 -0.1168 26429TIP3 H135861 3.558 4.585 2.666 0.0964 -0.5841 0.4790 26429TIP3 H235862 3.696 4.553 2.613 -0.1040 0.0377 -0.4429 26430TIP3 OH235863 8.554 11.684 5.329 0.1152 0.6549 -0.5321 26430TIP3 H135864 8.474 11.736 5.339 -0.4804 0.2091 -2.6123 26430TIP3 H235865 8.619 11.747 5.295 0.7853 1.0761 1.3800 26431TIP3 OH235866 2.589 11.435 2.856 -0.4284 -0.8682 0.5665 26431TIP3 H135867 2.639 11.360 2.889 0.9125 0.3537 1.4785 26431TIP3 H235868 2.526 11.454 2.926 -0.0515 -0.5273 0.8248 26432TIP3 OH235869 6.093 5.023 2.169 0.0935 -0.6621 -0.2316 26432TIP3 H135870 6.044 5.071 2.103 0.8312 1.5698 0.7423 26432TIP3 H235871 6.179 5.007 2.129 0.4480 0.4476 0.0566 26433TIP3 OH235872 2.225 1.056 12.248 0.5220 -0.2918 -0.1947 26433TIP3 H135873 2.300 1.107 12.217 1.5715 -1.3046 0.6298 26433TIP3 H235874 2.236 1.051 12.343 -0.2841 -0.9447 -0.1242 26434TIP3 OH235875 1.890 2.053 0.982 0.1359 0.5601 0.6453 26434TIP3 H135876 1.909 2.067 1.075 -0.0192 -0.2462 0.8018 26434TIP3 H235877 1.896 2.141 0.943 -0.7695 1.0656 1.5933 26435TIP3 OH235878 10.237 7.539 0.470 -0.8511 -0.0158 0.4515 26435TIP3 H135879 10.242 7.616 0.526 -0.7487 0.3811 -0.0925 26435TIP3 H235880 10.143 7.518 0.466 -0.7926 -0.5021 1.3667 26436TIP3 OH235881 1.784 5.004 9.328 0.1863 0.3958 -0.1972 26436TIP3 H135882 1.834 5.016 9.247 -1.6233 -0.7688 -1.5833 26436TIP3 H235883 1.788 4.910 9.345 1.4009 0.7339 1.7253 26437TIP3 OH235884 1.243 4.545 1.924 0.1126 -0.0987 -0.0817 26437TIP3 H135885 1.323 4.525 1.972 0.0811 -0.3444 -0.1304 26437TIP3 H235886 1.197 4.461 1.918 0.0806 -0.0536 -0.4753 26438TIP3 OH235887 8.988 9.256 2.083 0.1039 0.0049 0.6445 26438TIP3 H135888 9.067 9.304 2.106 0.9145 -1.1680 0.4459 26438TIP3 H235889 9.014 9.203 2.008 -0.2143 -1.9815 1.8503 26439TIP3 OH235890 5.618 7.835 11.480 -0.1497 0.7980 -0.4123 26439TIP3 H135891 5.523 7.846 11.478 -0.1422 1.0424 0.1668 26439TIP3 H235892 5.633 7.772 11.550 0.1397 1.1408 -0.1579 26440TIP3 OH235893 4.251 6.212 8.959 0.7025 -0.2872 -0.2158 26440TIP3 H135894 4.258 6.307 8.974 -1.2586 -0.0730 -0.3267 26440TIP3 H235895 4.178 6.185 9.015 -0.0894 -1.3561 -1.7081 26441TIP3 OH235896 8.102 0.244 3.491 0.1587 -0.0594 -0.1543 26441TIP3 H135897 8.090 0.292 3.573 1.3169 0.0779 -0.0360 26441TIP3 H235898 8.154 0.167 3.517 2.7941 1.2750 -1.0812 26442TIP3 OH235899 4.155 8.634 0.679 0.2629 -0.2574 -0.1897 26442TIP3 H135900 4.109 8.703 0.630 -1.7293 -0.7585 0.8635 26442TIP3 H235901 4.190 8.576 0.611 -0.4711 0.2788 -1.0534 26443TIP3 OH235902 4.833 0.816 1.070 -0.9932 0.6857 0.2675 26443TIP3 H135903 4.911 0.798 1.123 -0.4045 1.5833 -0.2641 26443TIP3 H235904 4.769 0.849 1.132 -0.9157 0.0572 0.6919 26444TIP3 OH235905 9.884 10.002 9.518 0.2855 0.4979 0.1988 26444TIP3 H135906 9.848 10.088 9.541 -1.4280 -0.1582 0.1060 26444TIP3 H235907 9.813 9.958 9.471 2.1766 0.1895 -2.6308 26445TIP3 OH235908 1.519 6.795 2.255 0.1345 -0.0476 0.4716 26445TIP3 H135909 1.561 6.825 2.336 0.4167 0.1077 0.2727 26445TIP3 H235910 1.472 6.872 2.222 0.6331 0.1075 0.1039 26446TIP3 OH235911 8.165 8.584 4.260 0.1898 -0.1014 0.4557 26446TIP3 H135912 8.196 8.616 4.344 0.7195 -1.3964 0.7916 26446TIP3 H235913 8.243 8.583 4.205 -0.4735 2.4206 -0.6600 26447TIP3 OH235914 5.682 4.808 1.998 -0.5184 0.5969 0.2067 26447TIP3 H135915 5.668 4.872 1.927 -1.0084 0.4694 0.1829 26447TIP3 H235916 5.774 4.819 2.023 -0.0960 0.0571 -1.0315 26448TIP3 OH235917 6.973 5.986 2.162 0.1375 -0.6840 -0.4194 26448TIP3 H135918 7.034 5.974 2.235 -1.5782 -1.8331 0.8978 26448TIP3 H235919 6.924 6.065 2.184 0.8210 0.0134 -1.2844 26449TIP3 OH235920 11.789 4.828 9.514 -0.3049 -0.1954 0.1185 26449TIP3 H135921 11.782 4.811 9.420 0.6733 -0.8832 0.1602 26449TIP3 H235922 11.881 4.812 9.534 -0.4719 0.1262 1.1646 26450TIP3 OH235923 5.681 0.020 11.296 0.5521 -0.1052 0.8129 26450TIP3 H135924 5.712 -0.071 11.292 1.2973 0.1106 1.4227 26450TIP3 H235925 5.689 0.052 11.207 0.2914 -0.6313 0.5904 26451TIP3 OH235926 0.233 7.470 3.379 -0.4718 0.3479 0.7091 26451TIP3 H135927 0.260 7.558 3.403 1.5047 -0.0194 0.0361 26451TIP3 H235928 0.200 7.478 3.289 -0.4275 0.4132 0.6992 26452TIP3 OH235929 2.568 5.235 12.760 -0.5981 0.0730 0.5520 26452TIP3 H135930 2.653 5.270 12.734 -0.1787 -0.5422 1.0612 26452TIP3 H235931 2.521 5.310 12.797 -0.3650 0.4660 0.0582 26453TIP3 OH235932 3.511 8.700 4.115 -0.3919 -0.1046 0.4453 26453TIP3 H135933 3.524 8.702 4.210 -0.4541 -2.3505 0.5483 26453TIP3 H235934 3.525 8.608 4.091 1.3061 0.6972 -1.9743 26454TIP3 OH235935 2.453 7.998 1.380 0.1525 0.3913 0.2303 26454TIP3 H135936 2.401 7.999 1.299 -0.2166 2.5631 0.4349 26454TIP3 H235937 2.541 8.022 1.352 0.2528 0.1612 0.3493 26455TIP3 OH235938 8.217 10.487 12.838 -0.0992 -0.1489 -0.4151 26455TIP3 H135939 8.198 10.568 12.791 -1.0841 -1.8760 -3.2823 26455TIP3 H235940 8.257 10.430 12.772 3.5271 -1.0349 2.2496 26456TIP3 OH235941 4.734 7.263 11.222 -0.0607 0.3350 0.0203 26456TIP3 H135942 4.761 7.209 11.296 -0.7731 -1.0452 -0.6892 26456TIP3 H235943 4.795 7.240 11.151 -0.1112 0.7811 -0.1741 26457TIP3 OH235944 7.403 0.974 10.069 -0.1472 -0.1846 0.1654 26457TIP3 H135945 7.498 0.984 10.078 -0.3044 -0.2448 2.7530 26457TIP3 H235946 7.393 0.907 10.001 1.6163 0.1961 -0.5414 26458TIP3 OH235947 0.429 9.767 11.788 -0.1240 0.0662 0.8466 26458TIP3 H135948 0.382 9.713 11.724 0.1260 -0.1351 0.8292 26458TIP3 H235949 0.367 9.837 11.811 0.6139 1.5419 -1.3888 26459TIP3 OH235950 5.991 4.949 2.610 0.8791 -0.2914 -0.5887 26459TIP3 H135951 5.973 4.896 2.688 -1.7146 1.2112 -0.0471 26459TIP3 H235952 5.949 4.901 2.539 1.0204 -0.3758 -0.6164 26460TIP3 OH235953 2.435 0.626 1.334 0.5757 -0.5265 0.1299 26460TIP3 H135954 2.489 0.687 1.384 -2.1184 1.3313 1.0213 26460TIP3 H235955 2.384 0.682 1.276 -0.5481 -2.1535 -0.5140 26461TIP3 OH235956 3.725 7.082 4.012 -0.4178 0.2064 -0.0099 26461TIP3 H135957 3.750 7.174 4.025 -2.2119 0.8482 -0.7612 26461TIP3 H235958 3.749 7.063 3.922 -0.0647 -0.0717 0.1402 26462TIP3 OH235959 8.385 2.247 11.212 0.0613 0.4995 0.2601 26462TIP3 H135960 8.418 2.327 11.171 -1.0030 1.4363 1.1453 26462TIP3 H235961 8.406 2.177 11.150 0.7829 1.5013 -0.6553 26463TIP3 OH235962 6.716 2.632 1.503 0.0324 -0.0697 -0.3223 26463TIP3 H135963 6.789 2.601 1.556 0.3353 2.1994 0.7226 26463TIP3 H235964 6.652 2.561 1.506 0.7795 -0.7252 1.6165 26464TIP3 OH235965 8.723 3.882 9.270 0.3476 0.4701 0.3023 26464TIP3 H135966 8.637 3.913 9.298 0.1136 -0.5070 0.7152 26464TIP3 H235967 8.723 3.788 9.291 1.2554 0.3097 -0.3309 26465TIP3 OH235968 2.672 6.053 10.054 0.4961 -0.1495 -0.1423 26465TIP3 H135969 2.745 5.991 10.052 0.3237 -0.3417 -0.7157 26465TIP3 H235970 2.705 6.127 10.105 1.1606 -0.1526 -0.5468 26466TIP3 OH235971 9.064 3.481 7.841 -0.0968 0.0656 0.0245 26466TIP3 H135972 9.025 3.418 7.901 1.6861 1.1611 2.4908 26466TIP3 H235973 9.148 3.442 7.815 0.2580 0.6825 0.2251 26467TIP3 OH235974 2.540 11.181 3.997 -0.4812 0.0026 0.6519 26467TIP3 H135975 2.584 11.206 3.915 -2.2490 -0.7723 -0.6064 26467TIP3 H235976 2.591 11.224 4.065 0.4445 1.5855 -0.9312 26468TIP3 OH235977 7.640 10.353 9.891 -0.1248 0.0426 0.2324 26468TIP3 H135978 7.562 10.303 9.869 -0.9651 -0.1303 3.2083 26468TIP3 H235979 7.609 10.442 9.908 0.1006 -0.2522 2.4146 26469TIP3 OH235980 6.742 1.988 11.021 0.2355 -0.0475 -0.6923 26469TIP3 H135981 6.652 2.014 11.006 0.0386 0.2570 0.8390 26469TIP3 H235982 6.737 1.898 11.053 0.4500 0.0532 -0.3656 26470TIP3 OH235983 4.131 2.758 3.664 -0.0163 0.3642 0.0676 26470TIP3 H135984 4.226 2.755 3.673 0.2790 2.5854 -1.4239 26470TIP3 H235985 4.101 2.802 3.744 0.3325 0.5939 0.0757 26471TIP3 OH235986 8.869 7.975 12.392 0.0418 -0.0862 -0.2418 26471TIP3 H135987 8.963 7.988 12.404 0.1936 -2.2015 1.6149 26471TIP3 H235988 8.863 7.901 12.331 -0.4882 0.7032 -1.1838 26472TIP3 OH235989 4.646 2.314 12.351 -0.3154 -0.2363 -0.1736 26472TIP3 H135990 4.683 2.255 12.286 -1.5616 -0.0231 -1.1228 26472TIP3 H235991 4.631 2.259 12.428 -0.9994 -1.0627 -0.8746 26473TIP3 OH235992 10.545 1.145 11.546 -0.2676 -0.3271 0.6271 26473TIP3 H135993 10.532 1.238 11.532 -0.9095 -0.0214 2.9140 26473TIP3 H235994 10.600 1.139 11.624 -0.6473 -1.8457 0.8177 26474TIP3 OH235995 11.052 0.634 9.166 -0.0644 0.3070 0.8221 26474TIP3 H135996 11.061 0.594 9.252 -3.3004 0.9728 1.5811 26474TIP3 H235997 10.988 0.580 9.120 1.8452 -0.2469 -1.4068 26475TIP3 OH235998 0.218 6.855 10.600 0.4657 -0.4507 0.0284 26475TIP3 H135999 0.156 6.867 10.672 1.3061 0.3467 0.6554 26475TIP3 H236000 0.259 6.770 10.616 -0.2874 -0.8681 -0.2530 26476TIP3 OH236001 6.631 7.486 3.167 0.3192 0.2360 -0.2983 26476TIP3 H136002 6.657 7.468 3.258 -0.7619 -1.0594 -0.2263 26476TIP3 H236003 6.564 7.554 3.175 -0.8193 -0.9074 -0.0036 26477TIP3 OH236004 9.330 0.424 0.721 -0.5550 0.2358 -0.2010 26477TIP3 H136005 9.245 0.386 0.700 0.2743 -3.1737 1.8242 26477TIP3 H236006 9.313 0.484 0.794 -1.4125 0.9225 -0.9523 26478TIP3 OH236007 0.351 2.968 9.304 -0.6992 0.6372 0.6002 26478TIP3 H136008 0.414 3.037 9.284 0.1218 -0.0133 0.8690 26478TIP3 H236009 0.400 2.907 9.360 -0.7008 -1.2585 -1.3459 26479TIP3 OH236010 10.223 2.485 3.216 -0.1981 -0.7413 -0.6282 26479TIP3 H136011 10.235 2.471 3.122 -2.4205 -1.1651 -0.8992 26479TIP3 H236012 10.297 2.440 3.257 0.0802 -1.6999 -2.1087 26480TIP3 OH236013 8.120 6.613 1.222 0.1175 -0.0808 -0.0336 26480TIP3 H136014 8.062 6.578 1.290 1.2186 -0.0226 0.9531 26480TIP3 H236015 8.083 6.699 1.201 2.1797 2.0033 3.7793 26481TIP3 OH236016 4.729 9.784 10.256 0.7584 0.3476 -0.1858 26481TIP3 H136017 4.806 9.733 10.278 0.1665 -1.6536 -2.3428 26481TIP3 H236018 4.761 9.852 10.196 0.9908 0.1044 -0.3362 26482TIP3 OH236019 2.013 9.081 4.911 0.2590 0.3460 -0.6662 26482TIP3 H136020 2.080 9.107 4.974 -0.2737 -0.1854 0.1361 26482TIP3 H236021 1.985 9.163 4.870 1.2853 0.5919 -0.9154 26483TIP3 OH236022 7.690 7.477 2.482 -0.1838 -0.3331 0.0400 26483TIP3 H136023 7.671 7.423 2.559 -0.6965 -1.7827 -1.0645 26483TIP3 H236024 7.687 7.567 2.515 -1.7965 -0.8358 1.4312 26484TIP3 OH236025 10.631 0.640 2.616 -0.0715 0.4942 0.0210 26484TIP3 H136026 10.671 0.600 2.539 -1.4023 -1.1480 0.1336 26484TIP3 H236027 10.548 0.676 2.585 0.0430 1.1223 0.4100 26485TIP3 OH236028 7.859 5.691 2.913 1.3256 -0.5521 0.5954 26485TIP3 H136029 7.811 5.731 2.840 1.1215 -2.0754 -0.1577 26485TIP3 H236030 7.851 5.754 2.985 0.5118 0.4519 -0.3333 26486TIP3 OH236031 6.381 9.641 11.806 -0.2048 -0.6291 0.0107 26486TIP3 H136032 6.393 9.647 11.901 -0.3379 -1.7462 0.1051 26486TIP3 H236033 6.357 9.730 11.780 -0.9661 -0.4774 1.1407 26487TIP3 OH236034 0.727 3.381 10.763 -0.3292 0.3068 -0.3878 26487TIP3 H136035 0.694 3.304 10.808 -0.6379 -0.7221 -2.2821 26487TIP3 H236036 0.801 3.410 10.817 -0.9904 -0.5367 1.0288 26488TIP3 OH236037 11.098 1.765 11.593 0.1136 0.1247 -0.0008 26488TIP3 H136038 11.074 1.750 11.502 0.9924 -0.9616 -0.0803 26488TIP3 H236039 11.014 1.774 11.639 -0.3761 -0.6530 -0.7105 26489TIP3 OH236040 9.953 7.241 0.789 0.0496 0.6078 0.1151 26489TIP3 H136041 9.896 7.316 0.806 -1.2669 -0.4415 0.5578 26489TIP3 H236042 9.940 7.183 0.864 0.0339 -0.6398 -0.8024 26490TIP3 OH236043 9.217 6.065 9.440 0.0192 -0.1914 0.4689 26490TIP3 H136044 9.291 6.105 9.485 0.7818 -0.5441 -0.4230 26490TIP3 H236045 9.250 5.979 9.412 -0.7884 -0.4331 0.2251 26491TIP3 OH236046 1.457 0.862 12.556 0.0662 0.2235 -0.2244 26491TIP3 H136047 1.376 0.829 12.519 0.3054 -1.0264 0.3122 26491TIP3 H236048 1.519 0.862 12.483 0.1104 -0.7243 -0.1983 26492TIP3 OH236049 8.116 8.129 3.617 -0.1920 -0.2939 -0.0616 26492TIP3 H136050 8.144 8.149 3.528 0.4978 0.4840 0.3115 26492TIP3 H236051 8.188 8.078 3.654 -0.8858 -1.4389 -0.2314 26493TIP3 OH236052 9.968 3.233 12.744 0.5371 -0.5206 -0.1829 26493TIP3 H136053 9.924 3.171 12.802 0.6086 -0.5426 -0.1526 26493TIP3 H236054 10.051 3.253 12.787 -0.3351 1.1661 0.8434 26494TIP3 OH236055 11.731 5.371 11.079 0.0566 0.4861 -0.2608 26494TIP3 H136056 11.701 5.328 11.159 -1.4533 2.7146 0.4755 26494TIP3 H236057 11.825 5.356 11.077 0.0242 -0.1584 1.6086 26495TIP3 OH236058 10.618 11.302 3.047 0.1045 0.1203 -0.5559 26495TIP3 H136059 10.672 11.372 3.085 1.6566 -0.6376 -1.2454 26495TIP3 H236060 10.529 11.338 3.046 0.4230 1.1074 1.4017 26496TIP3 OH236061 2.912 0.042 0.569 0.1843 0.2125 -0.0777 26496TIP3 H136062 2.824 0.076 0.555 0.1544 0.5744 0.8932 26496TIP3 H236063 2.939 0.080 0.653 1.5754 0.7487 -0.7352 26497TIP3 OH236064 0.481 2.812 10.479 0.0427 -0.8339 -0.4530 26497TIP3 H136065 0.429 2.787 10.403 -0.5055 -0.1394 -0.3129 26497TIP3 H236066 0.552 2.864 10.443 0.1715 -1.0780 -0.5563 26498TIP3 OH236067 9.314 5.682 2.091 0.1214 -0.2420 0.1190 26498TIP3 H136068 9.298 5.737 2.166 -0.1097 0.3068 -0.3291 26498TIP3 H236069 9.400 5.642 2.108 -1.2422 -2.5461 2.1168 26499TIP3 OH236070 3.946 5.163 9.343 -0.5925 0.0005 -0.4185 26499TIP3 H136071 3.874 5.108 9.375 -0.3649 -0.8213 -1.2644 26499TIP3 H236072 3.956 5.138 9.251 -1.0791 2.1543 -1.0992 26500TIP3 OH236073 6.291 6.474 11.117 -0.2773 -0.3783 -0.2191 26500TIP3 H136074 6.380 6.445 11.097 -0.2107 0.0438 -0.5554 26500TIP3 H236075 6.253 6.402 11.167 0.3554 -0.4292 0.1951 26501TIP3 OH236076 8.662 8.059 12.123 -0.0902 -0.9840 -0.2768 26501TIP3 H136077 8.751 8.026 12.112 0.2139 0.2630 -2.2582 26501TIP3 H236078 8.617 7.994 12.176 1.7556 -2.0850 -0.0034 26502TIP3 OH236079 3.276 10.668 10.764 0.1739 -0.0386 -0.3790 26502TIP3 H136080 3.239 10.741 10.714 1.0374 1.4941 1.0951 26502TIP3 H236081 3.202 10.635 10.815 -0.4872 -0.9950 -1.8904 26503TIP3 OH236082 1.891 9.532 2.402 0.1485 -0.1715 -0.0871 26503TIP3 H136083 1.825 9.463 2.410 -0.7388 0.7538 0.9894 26503TIP3 H236084 1.851 9.598 2.346 0.4187 0.0996 0.0314 26504TIP3 OH236085 1.164 10.003 0.318 0.4694 -0.3819 -0.9879 26504TIP3 H136086 1.123 9.919 0.294 -0.5648 0.0706 -0.8557 26504TIP3 H236087 1.106 10.069 0.280 0.9101 0.2798 -0.5173 26505TIP3 OH236088 8.635 8.725 0.281 -0.0371 0.2137 -0.5552 26505TIP3 H136089 8.650 8.687 0.368 0.1739 0.1293 -0.6284 26505TIP3 H236090 8.680 8.810 0.285 0.2265 0.0805 -0.6811 26506TIP3 OH236091 9.914 0.370 5.067 -0.0866 0.0374 -0.0250 26506TIP3 H136092 9.827 0.394 5.100 -0.1170 0.8444 -0.6591 26506TIP3 H236093 9.898 0.295 5.010 -0.4350 0.4650 -0.5005 26507TIP3 OH236094 2.093 0.851 8.114 -0.5955 0.2427 0.1063 26507TIP3 H136095 2.109 0.763 8.078 1.3396 0.9520 -0.9382 26507TIP3 H236096 2.010 0.877 8.075 0.1572 -0.0715 -1.8719 26508TIP3 OH236097 8.220 0.505 4.773 0.4328 0.1114 -0.5586 26508TIP3 H136098 8.168 0.586 4.775 1.4686 0.8062 -1.2869 26508TIP3 H236099 8.217 0.473 4.864 0.2823 1.1284 -0.1943 26509TIP3 OH236100 11.804 2.041 11.481 -0.0279 0.5424 -0.5260 26509TIP3 H136101 11.737 1.973 11.478 0.7419 -0.2949 0.5490 26509TIP3 H236102 11.761 2.115 11.524 -1.0353 0.9776 -2.1731 26510TIP3 OH236103 10.418 0.013 0.524 -0.3487 0.2058 0.2356 26510TIP3 H136104 10.361 0.087 0.547 -0.2905 -0.1135 1.4673 26510TIP3 H236105 10.506 0.043 0.544 -0.2099 0.1731 -0.2916 26511TIP3 OH236106 2.450 2.608 2.686 0.0730 0.3170 0.1435 26511TIP3 H136107 2.522 2.575 2.740 -0.0644 -1.0290 -0.4549 26511TIP3 H236108 2.490 2.675 2.631 0.2553 1.5834 1.7574 26512TIP3 OH236109 4.864 3.611 12.706 0.3180 0.4118 0.1223 26512TIP3 H136110 4.804 3.660 12.650 1.9905 1.6575 -0.6295 26512TIP3 H236111 4.898 3.676 12.768 0.5829 -0.3721 0.8185 26513TIP3 OH236112 11.555 10.893 11.779 -0.2863 -0.0095 1.0905 26513TIP3 H136113 11.550 10.797 11.777 1.5880 -0.1275 0.3659 26513TIP3 H236114 11.576 10.913 11.871 1.5622 -0.4812 0.8132 26514TIP3 OH236115 11.258 11.596 10.714 0.6044 0.1448 -0.1211 26514TIP3 H136116 11.262 11.588 10.618 2.6043 -2.7720 0.0768 26514TIP3 H236117 11.243 11.507 10.745 -0.9464 1.1595 2.3238 26515TIP3 OH236118 1.535 10.626 0.090 0.1977 -0.7083 -0.1406 26515TIP3 H136119 1.459 10.604 0.143 -0.0380 -0.8262 -0.5257 26515TIP3 H236120 1.605 10.569 0.124 0.1468 -0.5121 0.2906 26516TIP3 OH236121 8.352 9.878 0.221 -0.3702 -0.2031 -0.0336 26516TIP3 H136122 8.322 9.824 0.148 0.2780 -2.0304 0.9839 26516TIP3 H236123 8.271 9.910 0.261 -0.7725 -0.3747 -0.6915 26517TIP3 OH236124 8.755 3.596 11.310 0.5157 0.2107 -0.7104 26517TIP3 H136125 8.701 3.526 11.345 0.1707 -0.5187 -2.5893 26517TIP3 H236126 8.844 3.572 11.334 0.3965 -0.8832 -1.3029 26518TIP3 OH236127 8.326 8.802 10.270 -0.7656 -0.1273 -0.5120 26518TIP3 H136128 8.396 8.850 10.225 -0.4736 -0.1595 -0.1057 26518TIP3 H236129 8.297 8.861 10.340 0.5250 -1.0218 0.8532 26519TIP3 OH236130 9.833 7.890 10.395 1.0421 -0.0700 0.3413 26519TIP3 H136131 9.795 7.976 10.406 -1.2254 -0.4205 -3.2592 26519TIP3 H236132 9.794 7.837 10.464 -1.9879 0.5980 -0.7139 26520TIP3 OH236133 4.506 4.910 0.938 -0.7685 -0.1367 0.3452 26520TIP3 H136134 4.494 4.990 0.887 -0.8233 -1.2669 -1.4710 26520TIP3 H236135 4.601 4.900 0.945 -0.7515 -0.5668 -0.4905 26521TIP3 OH236136 1.664 10.619 12.455 -0.4835 -0.2439 -0.0866 26521TIP3 H136137 1.649 10.706 12.417 -0.0701 1.0308 2.4520 26521TIP3 H236138 1.752 10.623 12.491 -1.1915 -0.9487 1.8815 26522TIP3 OH236139 10.306 3.508 11.774 -0.3044 0.3990 0.1351 26522TIP3 H136140 10.265 3.589 11.744 -1.9659 0.0313 1.2099 26522TIP3 H236141 10.260 3.438 11.727 -1.1079 -0.0311 1.4626 26523TIP3 OH236142 5.364 11.689 10.784 -0.4778 -0.2367 -0.2841 26523TIP3 H136143 5.290 11.747 10.768 -0.1822 -0.5250 -3.1450 26523TIP3 H236144 5.439 11.734 10.745 0.2881 -1.2855 -0.0667 26524TIP3 OH236145 3.735 10.745 3.129 0.0571 -0.0983 0.0890 26524TIP3 H136146 3.730 10.670 3.189 -0.6476 -0.7215 -0.7185 26524TIP3 H236147 3.819 10.734 3.085 0.5537 0.3299 0.9043 26525TIP3 OH236148 0.237 8.344 4.890 0.0730 0.1932 0.2065 26525TIP3 H136149 0.170 8.395 4.934 -0.5813 -0.9682 0.5941 26525TIP3 H236150 0.204 8.332 4.801 0.5318 0.9652 -0.0830 26526TIP3 OH236151 3.129 11.534 1.519 -0.1865 0.0662 0.2556 26526TIP3 H136152 3.206 11.591 1.508 -0.7132 0.5037 -1.3466 26526TIP3 H236153 3.070 11.585 1.574 -0.3080 0.7363 -0.4820 26527TIP3 OH236154 1.493 3.247 12.091 -0.0971 0.7353 -0.5303 26527TIP3 H136155 1.566 3.304 12.117 -0.1234 0.4761 0.1411 26527TIP3 H236156 1.535 3.164 12.069 0.0998 1.4206 -2.9588 26528TIP3 OH236157 4.795 3.356 1.263 -0.5231 0.1227 -0.5415 26528TIP3 H136158 4.704 3.327 1.263 -0.9851 1.4403 -2.3085 26528TIP3 H236159 4.794 3.439 1.311 0.0922 -0.7108 0.9774 26529TIP3 OH236160 2.388 10.519 11.531 0.6060 -0.0139 0.3324 26529TIP3 H136161 2.306 10.557 11.500 1.4862 2.3317 0.6859 26529TIP3 H236162 2.361 10.447 11.589 -1.1336 -0.3007 -0.7573 26530TIP3 OH236163 4.997 11.891 10.759 0.5919 -0.3255 -0.1543 26530TIP3 H136164 4.972 11.814 10.709 3.5867 -0.8798 -1.0224 26530TIP3 H236165 4.980 11.964 10.700 -2.5199 -0.1755 0.7729 26531TIP3 OH236166 7.049 5.116 9.981 0.2162 -0.5043 0.0466 26531TIP3 H136167 7.132 5.104 9.933 0.5103 0.1811 0.3735 26531TIP3 H236168 6.994 5.167 9.923 0.6580 0.5301 0.5109 26532TIP3 OH236169 4.462 1.818 12.163 0.2703 -0.2084 -0.4516 26532TIP3 H136170 4.395 1.764 12.121 1.0389 -0.4145 -1.4439 26532TIP3 H236171 4.542 1.799 12.115 1.4030 -1.1213 1.6640 26533TIP3 OH236172 6.702 3.380 11.822 0.1318 -0.5149 -0.4859 26533TIP3 H136173 6.674 3.472 11.815 0.9140 -0.3495 -1.5822 26533TIP3 H236174 6.673 3.340 11.741 2.7429 -0.4063 -1.5684 26534TIP3 OH236175 0.268 8.000 12.129 -0.1858 -0.0646 0.2359 26534TIP3 H136176 0.199 8.066 12.123 -1.0368 -1.0434 -1.9203 26534TIP3 H236177 0.224 7.917 12.108 1.2824 -0.9929 0.6830 26535TIP3 OH236178 4.733 9.754 11.644 -0.1614 0.1748 -0.5258 26535TIP3 H136179 4.728 9.659 11.638 -2.0733 0.1406 0.9171 26535TIP3 H236180 4.796 9.771 11.714 -1.0796 -0.0934 0.3840 26536TIP3 OH236181 2.184 5.239 11.145 0.0007 0.4746 -0.0345 26536TIP3 H136182 2.241 5.207 11.075 -0.6838 0.3028 -0.5261 26536TIP3 H236183 2.239 5.299 11.195 0.8981 -0.3875 0.0639 26537TIP3 OH236184 6.861 2.171 9.746 0.0344 -0.3156 -0.3266 26537TIP3 H136185 6.776 2.214 9.734 0.0649 -0.4486 -1.0905 26537TIP3 H236186 6.875 2.124 9.664 0.1281 -1.5705 0.3806 26538TIP3 OH236187 4.879 0.731 8.672 -0.1496 0.2330 0.4241 26538TIP3 H136188 4.935 0.677 8.728 0.5959 -0.1919 -0.6959 26538TIP3 H236189 4.803 0.675 8.653 -0.1781 0.2025 0.6276 26539TIP3 OH236190 1.338 2.858 2.273 0.3622 -0.4071 -0.3166 26539TIP3 H136191 1.382 2.902 2.346 0.6026 -0.0157 -0.6933 26539TIP3 H236192 1.247 2.886 2.279 0.4800 0.0075 -0.4532 26540TIP3 OH236193 0.652 7.365 0.389 -0.5776 -0.4227 -0.8051 26540TIP3 H136194 0.562 7.391 0.409 0.4348 2.4580 0.5978 26540TIP3 H236195 0.669 7.401 0.302 -0.8239 -1.1821 -1.1766 26541TIP3 OH236196 0.583 4.249 12.321 -0.3119 0.4148 0.0194 26541TIP3 H136197 0.614 4.272 12.409 -2.6167 -0.7407 1.2360 26541TIP3 H236198 0.614 4.320 12.265 1.3538 1.1149 1.7158 26542TIP3 OH236199 3.519 8.653 4.673 0.1511 0.0123 0.3710 26542TIP3 H136200 3.503 8.726 4.732 -0.3119 -0.4836 0.8840 26542TIP3 H236201 3.433 8.610 4.665 0.5082 -0.7390 0.4571 26543TIP3 OH236202 11.027 5.005 2.309 0.8806 -0.4376 -0.1349 26543TIP3 H136203 11.110 5.031 2.269 1.6543 1.7955 2.5858 26543TIP3 H236204 10.960 5.050 2.258 1.6785 0.9239 -0.0113 26544TIP3 OH236205 4.376 1.967 10.894 0.5662 -0.1447 0.3405 26544TIP3 H136206 4.304 1.929 10.944 -0.2404 0.5284 -0.3036 26544TIP3 H236207 4.367 1.930 10.806 -0.4417 1.7389 -0.3993 26545TIP3 OH236208 9.161 11.103 2.762 -0.7708 -0.5239 -0.0584 26545TIP3 H136209 9.181 11.162 2.834 0.0079 0.5466 -1.1108 26545TIP3 H236210 9.216 11.026 2.778 -0.2240 -0.0834 0.2193 26546TIP3 OH236211 11.797 2.444 12.804 -0.2137 0.1715 -0.1589 26546TIP3 H136212 11.738 2.518 12.794 -0.0146 0.4815 0.8279 26546TIP3 H236213 11.740 2.367 12.803 -0.9478 0.5489 2.6358 26547TIP3 OH236214 8.308 1.895 10.194 0.1600 -0.8060 -0.1174 26547TIP3 H136215 8.295 1.970 10.137 0.1557 0.0140 0.9348 26547TIP3 H236216 8.219 1.867 10.217 0.1574 -1.2686 -0.6618 26548TIP3 OH236217 11.234 1.102 0.740 0.8107 0.1195 -0.2089 26548TIP3 H136218 11.233 1.014 0.778 0.9890 -0.1636 -0.8484 26548TIP3 H236219 11.212 1.160 0.814 -0.2984 -0.5315 -0.0035 26549TIP3 OH236220 11.519 4.609 1.878 -0.2267 -0.4471 0.5136 26549TIP3 H136221 11.488 4.546 1.813 2.9072 -1.5460 -0.1245 26549TIP3 H236222 11.485 4.578 1.961 -2.1349 -0.5245 -0.2421 26550TIP3 OH236223 11.009 6.623 3.270 0.9566 -0.1474 -0.1190 26550TIP3 H136224 11.031 6.667 3.188 -0.0779 -0.6716 -0.6989 26550TIP3 H236225 11.003 6.530 3.246 1.2879 -0.3865 0.6970 26551TIP3 OH236226 1.753 5.518 9.674 0.2559 -0.0313 -0.0932 26551TIP3 H136227 1.696 5.582 9.716 0.7259 0.0134 0.4956 26551TIP3 H236228 1.826 5.507 9.735 1.9076 1.3989 -1.6521 26552TIP3 OH236229 4.172 9.920 3.313 0.5438 -0.3127 0.1937 26552TIP3 H136230 4.133 9.884 3.233 0.0457 1.3028 -0.3279 26552TIP3 H236231 4.246 9.972 3.283 1.0905 -0.6542 0.9074 26553TIP3 OH236232 11.041 7.860 1.959 -0.1389 0.4045 0.3598 26553TIP3 H136233 11.063 7.941 1.914 -0.3991 1.2934 1.7874 26553TIP3 H236234 10.953 7.873 1.992 1.0540 1.0553 3.6951 26554TIP3 OH236235 2.762 5.261 9.665 0.4927 -0.2902 0.4048 26554TIP3 H136236 2.673 5.243 9.635 0.4482 0.4982 0.0258 26554TIP3 H236237 2.816 5.195 9.623 0.1523 -0.4595 0.2324 26555TIP3 OH236238 2.027 2.305 0.226 -0.1598 -0.6181 0.2719 26555TIP3 H136239 2.008 2.305 0.132 -0.5133 0.4472 0.3249 26555TIP3 H236240 2.122 2.315 0.231 -0.3594 2.0739 -0.0008 26556TIP3 OH236241 2.407 2.214 10.634 -0.5486 0.1034 0.0854 26556TIP3 H136242 2.342 2.164 10.684 -0.6145 -0.0373 -0.1397 26556TIP3 H236243 2.487 2.207 10.685 -0.2969 -1.0729 -0.4432 26557TIP3 OH236244 0.863 10.802 8.770 -0.0020 0.1899 0.2752 26557TIP3 H136245 0.856 10.820 8.863 0.4473 0.5531 0.2454 26557TIP3 H236246 0.953 10.827 8.748 0.5887 -1.8815 0.1751 26558TIP3 OH236247 0.970 7.080 11.831 0.3795 -0.3520 0.2262 26558TIP3 H136248 0.911 7.150 11.804 1.2568 0.7214 0.9899 26558TIP3 H236249 1.050 7.096 11.779 0.2176 -1.4547 -0.3981 26559TIP3 OH236250 4.970 3.670 3.682 -0.1468 0.0073 -0.3553 26559TIP3 H136251 4.938 3.582 3.666 0.3726 -0.5056 1.2948 26559TIP3 H236252 5.028 3.662 3.758 0.4627 1.6455 -0.5930 26560TIP3 OH236253 8.454 4.663 11.083 0.0139 0.2623 0.7543 26560TIP3 H136254 8.467 4.729 11.015 -2.3314 -1.5247 -1.6343 26560TIP3 H236255 8.494 4.584 11.048 0.3520 -0.2938 2.3228 26561TIP3 OH236256 1.198 8.858 10.731 0.0521 0.1449 0.5543 26561TIP3 H136257 1.252 8.796 10.682 1.2259 2.1953 -0.8963 26561TIP3 H236258 1.248 8.878 10.810 -0.0154 -0.2177 0.6909 26562TIP3 OH236259 3.284 8.684 1.455 0.5737 0.4234 0.6837 26562TIP3 H136260 3.204 8.692 1.507 0.3476 -1.0323 0.6090 26562TIP3 H236261 3.344 8.635 1.510 -0.2396 -2.6391 -0.9377 26563TIP3 OH236262 4.154 2.917 9.082 0.7660 -0.0028 0.3326 26563TIP3 H136263 4.139 2.927 9.176 0.7091 -1.6281 0.5264 26563TIP3 H236264 4.124 3.000 9.044 -1.4838 -0.2049 1.4928 26564TIP3 OH236265 4.515 5.428 10.820 0.1382 0.3147 -0.0138 26564TIP3 H136266 4.450 5.373 10.777 1.0354 -0.4606 -0.4187 26564TIP3 H236267 4.465 5.479 10.884 -0.9231 0.0569 -0.6109 26565TIP3 OH236268 8.000 5.264 4.066 0.1972 -0.0046 -0.1196 26565TIP3 H136269 8.043 5.345 4.090 2.4455 -1.3581 0.7612 26565TIP3 H236270 7.969 5.227 4.149 0.0923 -0.5157 -0.3780 26566TIP3 OH236271 8.776 6.238 11.224 -0.3453 0.1785 -0.4826 26566TIP3 H136272 8.768 6.189 11.306 0.7900 -1.4552 -1.2965 26566TIP3 H236273 8.687 6.244 11.191 -0.5466 -1.1265 -0.2190 26567TIP3 OH236274 4.140 3.719 1.308 0.0411 -0.1996 -0.0280 26567TIP3 H136275 4.076 3.682 1.247 2.6728 -3.1990 -1.2652 26567TIP3 H236276 4.169 3.799 1.266 -0.3708 -0.6420 -1.2000 26568TIP3 OH236277 7.956 2.153 2.670 -0.2574 0.9299 0.1579 26568TIP3 H136278 8.015 2.181 2.740 -0.8041 2.4438 0.0364 26568TIP3 H236279 7.988 2.066 2.645 1.3242 1.3227 0.7419 26569TIP3 OH236280 0.259 9.026 4.624 -0.2843 -0.0125 -0.0426 26569TIP3 H136281 0.165 9.034 4.635 -0.1916 0.6095 0.3515 26569TIP3 H236282 0.295 9.105 4.664 0.4439 -0.5407 0.3854 26570TIP3 OH236283 3.903 6.721 11.434 -0.4446 -0.4671 -0.1085 26570TIP3 H136284 3.867 6.658 11.372 -1.4954 0.7095 -0.7371 26570TIP3 H236285 3.989 6.686 11.458 -0.0009 -0.9450 -2.2437 26571TIP3 OH236286 7.845 4.932 3.759 -0.5517 0.0810 -0.1286 26571TIP3 H136287 7.896 4.963 3.683 -1.9699 -0.5888 -1.3947 26571TIP3 H236288 7.834 5.010 3.813 -0.2127 0.7622 -1.0131 26572TIP3 OH236289 4.835 0.408 9.858 -0.3028 -0.3618 -0.0878 26572TIP3 H136290 4.797 0.488 9.893 0.0349 -0.8869 1.5506 26572TIP3 H236291 4.927 0.429 9.843 -0.4070 -0.1911 -0.4969 26573TIP3 OH236292 4.526 6.029 12.242 -0.1703 -0.4388 0.2803 26573TIP3 H136293 4.482 6.006 12.324 1.3707 -2.2584 0.6714 26573TIP3 H236294 4.614 6.056 12.269 0.0385 -0.1055 -0.7025 26574TIP3 OH236295 9.543 10.213 10.978 -0.1214 -0.0284 -0.0080 26574TIP3 H136296 9.613 10.156 11.011 0.4947 0.2715 -0.7495 26574TIP3 H236297 9.465 10.158 10.978 -0.3240 0.1368 2.5150 26575TIP3 OH236298 3.514 4.138 12.971 -0.0826 0.0754 -0.4054 26575TIP3 H136299 3.486 4.175 12.887 1.3252 -0.8262 -1.3281 26575TIP3 H236300 3.522 4.213 13.030 0.1559 0.9014 -1.4665 26576TIP3 OH236301 5.562 1.522 0.562 0.8527 -0.3048 0.1086 26576TIP3 H136302 5.540 1.473 0.641 -0.4367 1.7119 1.0793 26576TIP3 H236303 5.477 1.551 0.528 1.5299 0.6087 -0.8503 26577TIP3 OH236304 2.253 11.877 11.553 -0.2421 -0.0175 -0.3326 26577TIP3 H136305 2.296 11.824 11.486 0.0380 -1.4146 0.8837 26577TIP3 H236306 2.303 11.959 11.555 -0.3720 0.1367 -1.9151 26578TIP3 OH236307 1.191 10.369 1.545 0.2822 -0.3157 -0.2516 26578TIP3 H136308 1.203 10.443 1.604 3.3770 -0.6922 -0.2587 26578TIP3 H236309 1.238 10.394 1.465 0.1728 -1.7223 -0.7890 26579TIP3 OH236310 2.032 0.309 12.635 -0.7194 -0.5931 0.1088 26579TIP3 H136311 1.975 0.385 12.621 -2.7606 -1.8253 1.2044 26579TIP3 H236312 2.002 0.245 12.570 1.2148 -0.4258 -1.0446 26580TIP3 OH236313 7.209 8.975 8.874 0.1726 -0.2722 -0.5793 26580TIP3 H136314 7.289 8.987 8.823 -0.6656 -0.8554 -2.1125 26580TIP3 H236315 7.145 9.031 8.831 0.0344 1.2348 1.4403 26581TIP3 OH236316 5.714 6.948 10.850 0.1965 -0.6861 0.2362 26581TIP3 H136317 5.653 6.989 10.912 -0.8674 -0.8840 -0.6364 26581TIP3 H236318 5.800 6.980 10.876 -0.0377 -1.8344 2.6415 26582TIP3 OH236319 4.285 6.833 3.829 0.5383 -0.4614 -0.0357 26582TIP3 H136320 4.327 6.864 3.749 0.4253 -0.0594 0.0614 26582TIP3 H236321 4.346 6.766 3.862 1.3163 0.3961 0.3164 26583TIP3 OH236322 5.962 11.596 0.477 -0.0021 -0.4009 -0.2516 26583TIP3 H136323 5.994 11.577 0.389 -1.7874 1.8033 -1.4776 26583TIP3 H236324 6.029 11.654 0.515 -0.6055 1.1046 -1.3697 26584TIP3 OH236325 8.398 2.723 9.784 0.1954 -0.3476 -0.4240 26584TIP3 H136326 8.430 2.634 9.800 0.6402 0.0228 0.9329 26584TIP3 H236327 8.443 2.776 9.850 -1.7957 0.5018 0.3235 26585TIP3 OH236328 8.420 5.655 1.637 -0.3846 0.2620 -0.9302 26585TIP3 H136329 8.392 5.724 1.697 0.7508 1.4274 -1.6964 26585TIP3 H236330 8.411 5.574 1.687 -2.1442 0.8928 -0.1523 26586TIP3 OH236331 8.460 1.525 12.824 0.5751 -0.1935 0.1637 26586TIP3 H136332 8.535 1.582 12.840 1.2534 -0.6787 -1.1854 26586TIP3 H236333 8.473 1.491 12.736 -1.6055 0.2548 -0.3832 26587TIP3 OH236334 0.678 2.988 8.998 -0.2453 0.3010 0.4897 26587TIP3 H136335 0.599 2.934 8.989 -2.5969 3.2953 1.2838 26587TIP3 H236336 0.726 2.973 8.917 -1.2536 -2.0976 0.2316 26588TIP3 OH236337 10.377 8.069 10.179 -0.6908 -0.3487 0.4437 26588TIP3 H136338 10.284 8.047 10.186 -1.4423 2.5674 1.0477 26588TIP3 H236339 10.402 8.042 10.091 -2.2620 -0.6646 0.0729 26589TIP3 OH236340 7.975 10.121 11.627 0.2903 -0.3162 0.2757 26589TIP3 H136341 7.881 10.141 11.629 0.3688 0.1280 -0.3928 26589TIP3 H236342 7.993 10.100 11.535 0.4196 -2.4772 0.7433 26590TIP3 OH236343 0.578 1.813 0.212 -0.1098 -0.8514 0.3609 26590TIP3 H136344 0.599 1.899 0.175 -2.8700 0.1005 0.7786 26590TIP3 H236345 0.633 1.752 0.163 -0.3298 0.8358 -2.1757 26591TIP3 OH236346 4.596 0.231 12.445 -0.5190 0.5197 -0.5068 26591TIP3 H136347 4.558 0.189 12.523 1.0783 -1.5475 -0.7285 26591TIP3 H236348 4.521 0.263 12.396 -1.6594 0.5587 1.1619 26592TIP3 OH236349 9.548 1.944 11.630 0.3148 -0.2847 0.0037 26592TIP3 H136350 9.595 2.026 11.615 0.6306 -0.3389 0.6635 26592TIP3 H236351 9.571 1.889 11.555 -0.3440 0.4246 -0.7327 26593TIP3 OH236352 8.909 10.578 0.213 0.5645 0.6082 0.2926 26593TIP3 H136353 8.954 10.500 0.247 0.3777 0.3054 -0.1476 26593TIP3 H236354 8.911 10.640 0.286 -1.3928 -0.6631 1.5375 26594TIP3 OH236355 1.922 11.391 2.385 -0.1469 -0.9616 -0.5633 26594TIP3 H136356 1.843 11.362 2.432 0.8911 -1.4544 0.9827 26594TIP3 H236357 1.890 11.424 2.302 -2.2056 0.7423 0.8105 26595TIP3 OH236358 11.453 7.910 4.966 -0.0831 0.3054 0.5184 26595TIP3 H136359 11.528 7.903 4.908 0.6567 -0.5570 1.5268 26595TIP3 H236360 11.464 7.837 5.027 -0.8729 1.1229 1.6770 26596TIP3 OH236361 11.637 11.785 11.056 0.0145 0.1684 -0.2799 26596TIP3 H136362 11.549 11.772 11.021 -0.1409 -1.5423 0.6731 26596TIP3 H236363 11.695 11.744 10.992 -0.2067 -2.1439 0.8928 26597TIP3 OH236364 10.833 2.138 3.514 -0.0202 0.1123 -0.1206 26597TIP3 H136365 10.839 2.230 3.491 -0.1692 0.5750 1.5152 26597TIP3 H236366 10.921 2.102 3.497 0.9264 1.2810 1.9514 26598TIP3 OH236367 10.797 6.709 2.895 0.1208 0.0063 -0.7206 26598TIP3 H136368 10.850 6.780 2.931 1.4562 -2.4625 2.8072 26598TIP3 H236369 10.861 6.639 2.876 -1.4902 -1.9701 0.7002 26599TIP3 OH236370 10.424 7.276 10.536 0.1563 0.3863 -0.2739 26599TIP3 H136371 10.424 7.245 10.626 -0.2901 1.1832 0.0177 26599TIP3 H236372 10.493 7.226 10.493 2.2832 1.8963 1.1867 26600TIP3 OH236373 2.098 2.551 12.494 -0.3705 0.7677 -0.4237 26600TIP3 H136374 2.115 2.617 12.427 3.5875 -0.1333 -0.5799 26600TIP3 H236375 2.170 2.488 12.485 -2.2853 -1.9910 1.6528 26601TIP3 OH236376 9.571 10.870 4.564 -0.0732 0.2350 0.2388 26601TIP3 H136377 9.504 10.826 4.617 0.0669 -1.2304 -0.7162 26601TIP3 H236378 9.553 10.840 4.475 2.3438 -0.9159 0.0618 26602TIP3 OH236379 10.367 6.516 12.878 0.6921 -0.2038 -0.0240 26602TIP3 H136380 10.416 6.488 12.956 0.8407 2.6724 1.0346 26602TIP3 H236381 10.277 6.527 12.909 0.2743 -1.1698 -0.8475 26603TIP3 OH236382 4.547 6.014 9.059 -0.0943 0.3742 -0.1497 26603TIP3 H136383 4.519 6.077 8.992 -0.3378 0.5785 0.1398 26603TIP3 H236384 4.515 6.051 9.141 1.0313 0.6227 0.1970 26604TIP3 OH236385 0.238 10.806 2.460 0.5730 0.6485 0.2087 26604TIP3 H136386 0.153 10.849 2.461 0.0522 -0.3303 -0.5358 26604TIP3 H236387 0.218 10.713 2.458 1.6703 0.3998 0.2319 26605TIP3 OH236388 11.647 11.718 9.190 0.0753 -0.3893 -0.1290 26605TIP3 H136389 11.612 11.705 9.278 -0.1764 -0.7355 -0.2795 26605TIP3 H236390 11.650 11.631 9.152 -1.3585 -0.0817 -1.0446 26606TIP3 OH236391 6.923 6.244 0.469 -0.1853 -0.2469 0.2392 26606TIP3 H136392 6.973 6.259 0.389 -0.5178 -1.7416 -0.2842 26606TIP3 H236393 6.955 6.161 0.503 -2.3499 -1.3241 -0.1958 26607TIP3 OH236394 9.194 8.921 0.279 -0.1823 -0.1059 0.0032 26607TIP3 H136395 9.189 8.832 0.313 -0.7493 0.3951 1.2626 26607TIP3 H236396 9.201 8.910 0.184 0.0154 -1.4886 0.1633 26608TIP3 OH236397 7.647 3.676 10.431 -0.4953 0.8883 -0.4954 26608TIP3 H136398 7.681 3.632 10.353 -0.8479 -0.1073 -0.1028 26608TIP3 H236399 7.572 3.624 10.458 1.4588 -0.7886 2.3592 26609TIP3 OH236400 10.824 9.515 3.147 0.2951 -0.0106 -0.8087 26609TIP3 H136401 10.755 9.450 3.161 -0.3797 1.1175 1.6702 26609TIP3 H236402 10.898 9.481 3.198 0.3790 0.4966 -0.5929 26610TIP3 OH236403 1.241 8.049 1.172 0.2365 0.5429 -0.5182 26610TIP3 H136404 1.279 8.049 1.084 0.7374 -0.5518 -0.3288 26610TIP3 H236405 1.159 8.001 1.163 1.1241 -1.1411 -0.0978 26611TIP3 OH236406 4.903 2.479 8.214 0.5950 -0.4029 -0.0261 26611TIP3 H136407 4.900 2.513 8.304 -1.0024 -2.6067 0.8473 26611TIP3 H236408 4.996 2.459 8.199 0.7777 -0.8567 1.5165 26612TIP3 OH236409 0.997 0.867 11.083 -0.3137 0.2665 -0.3358 26612TIP3 H136410 1.040 0.888 11.001 -1.5486 0.1465 -1.0428 26612TIP3 H236411 1.046 0.792 11.117 -0.5879 -0.5435 -1.6474 26613TIP3 OH236412 8.623 9.595 1.765 -0.2048 -0.4875 0.2736 26613TIP3 H136413 8.663 9.629 1.685 0.4668 0.7346 1.0958 26613TIP3 H236414 8.696 9.567 1.819 -0.6456 -1.1977 0.5173 26614TIP3 OH236415 1.278 5.712 2.781 0.0992 -0.3068 0.2129 26614TIP3 H136416 1.310 5.799 2.808 -0.1557 -0.0923 -0.1646 26614TIP3 H236417 1.338 5.651 2.823 0.2850 0.0541 0.4823 26615TIP3 OH236418 10.225 1.390 8.917 0.0069 -0.3268 0.1722 26615TIP3 H136419 10.165 1.316 8.923 2.0695 -2.0914 0.0667 26615TIP3 H236420 10.258 1.388 8.827 0.6951 0.2238 0.4017 26616TIP3 OH236421 5.893 5.863 4.087 0.3591 0.1865 0.1408 26616TIP3 H136422 5.908 5.862 4.181 0.2902 0.5079 0.1566 26616TIP3 H236423 5.959 5.923 4.053 0.4872 -0.0503 -0.0354 26617TIP3 OH236424 1.114 11.571 1.264 0.0006 0.4735 -0.1206 26617TIP3 H136425 1.036 11.590 1.316 2.0270 0.3824 3.3449 26617TIP3 H236426 1.155 11.497 1.310 2.3009 0.7649 -1.5678 26618TIP3 OH236427 2.283 10.533 0.879 -0.2336 -0.0286 -0.4079 26618TIP3 H136428 2.242 10.524 0.793 -0.1729 -2.7073 -0.2444 26618TIP3 H236429 2.308 10.625 0.884 -0.5085 0.2847 -3.1367 26619TIP3 OH236430 11.048 3.566 3.520 0.4713 0.4307 0.1687 26619TIP3 H136431 11.028 3.582 3.427 -0.8705 -0.1473 0.3427 26619TIP3 H236432 11.101 3.642 3.546 1.5865 0.1944 -1.2715 26620TIP3 OH236433 7.684 6.686 0.824 0.9970 -0.6250 -1.0134 26620TIP3 H136434 7.727 6.646 0.900 1.4751 -1.7981 -1.8708 26620TIP3 H236435 7.747 6.678 0.753 0.4740 0.2658 -1.5992 26621TIP3 OH236436 3.168 1.039 1.543 -0.5998 -0.0863 0.5238 26621TIP3 H136437 3.140 1.063 1.631 -1.7054 -1.5287 0.5935 26621TIP3 H236438 3.089 1.010 1.499 0.3971 -2.2375 0.0289 26622TIP3 OH236439 1.550 8.385 0.070 0.0329 -0.6883 -1.0744 26622TIP3 H136440 1.607 8.403 -0.004 0.5143 0.1694 -0.5091 26622TIP3 H236441 1.583 8.440 0.141 0.0171 -1.9965 -0.0022 26623TIP3 OH236442 11.817 0.972 8.499 0.5760 -0.2173 -0.2486 26623TIP3 H136443 11.828 0.884 8.534 -0.1613 -0.0227 0.5055 26623TIP3 H236444 11.727 0.974 8.466 0.5008 0.3187 -0.0279 26624TIP3 OH236445 4.420 9.616 3.496 -0.2981 0.4011 -0.1569 26624TIP3 H136446 4.332 9.651 3.480 -1.0381 -0.9330 0.8097 26624TIP3 H236447 4.418 9.528 3.457 1.2579 1.0490 -1.8349 26625TIP3 OH236448 4.843 5.613 2.949 -0.2075 -0.5732 0.2124 26625TIP3 H136449 4.865 5.704 2.932 0.2088 -1.0596 -2.3531 26625TIP3 H236450 4.916 5.579 3.001 0.1752 0.2659 0.2344 26626TIP3 OH236451 10.187 4.656 0.453 -0.2382 -0.6128 -0.1694 26626TIP3 H136452 10.217 4.636 0.365 -0.7538 0.4203 -0.5953 26626TIP3 H236453 10.093 4.637 0.452 -0.9403 2.4185 -0.8485 26627TIP3 OH236454 2.971 8.683 10.478 0.4995 0.1508 0.1478 26627TIP3 H136455 2.910 8.639 10.537 -0.9119 0.4206 -1.0609 26627TIP3 H236456 2.922 8.694 10.397 1.8353 1.2643 -0.5420 26628TIP3 OH236457 9.870 0.822 8.651 -0.2997 0.0516 -0.4626 26628TIP3 H136458 9.938 0.760 8.677 -0.7245 -0.0434 0.4794 26628TIP3 H236459 9.802 0.768 8.612 -0.5171 -0.0459 0.0415 26629TIP3 OH236460 3.130 0.054 3.883 1.0839 0.2896 0.0474 26629TIP3 H136461 3.194 -0.015 3.870 -1.3030 -1.9683 -0.6329 26629TIP3 H236462 3.140 0.111 3.806 3.4026 1.1010 0.8585 26630TIP3 OH236463 9.392 1.294 9.962 0.2519 -0.4602 -0.3006 26630TIP3 H136464 9.483 1.290 9.933 0.3385 1.4544 -0.4382 26630TIP3 H236465 9.360 1.204 9.956 2.2254 -1.2272 0.0885 26631TIP3 OH236466 4.073 7.878 12.712 0.0181 0.0555 -0.1691 26631TIP3 H136467 4.162 7.862 12.681 -0.2997 0.9287 -1.5793 26631TIP3 H236468 4.021 7.808 12.672 0.0933 -0.7173 0.9983 26632TIP3 OH236469 5.587 9.909 2.316 -0.7530 0.2120 0.1798 26632TIP3 H136470 5.649 9.918 2.243 0.8312 -0.5115 1.3783 26632TIP3 H236471 5.506 9.882 2.274 -0.5322 1.9859 -1.5326 26633TIP3 OH236472 4.863 11.565 12.716 0.5486 -0.4251 -1.1390 26633TIP3 H136473 4.785 11.514 12.693 -0.8536 0.3837 1.4548 26633TIP3 H236474 4.843 11.654 12.689 0.7999 -0.3033 -0.9260 26634TIP3 OH236475 4.982 11.325 3.027 0.3147 0.1610 0.1613 26634TIP3 H136476 4.975 11.398 2.964 0.5805 -0.2715 -0.3804 26634TIP3 H236477 4.905 11.334 3.083 0.8056 1.3990 0.6820 26635TIP3 OH236478 6.775 2.617 8.310 -0.3739 0.0582 0.0782 26635TIP3 H136479 6.737 2.685 8.255 -0.1214 0.8691 0.8819 26635TIP3 H236480 6.775 2.539 8.255 -0.0327 0.8651 -1.1069 26636TIP3 OH236481 10.153 8.018 4.653 0.0593 0.1341 0.1475 26636TIP3 H136482 10.201 7.983 4.728 -0.3695 2.8470 1.8040 26636TIP3 H236483 10.222 8.043 4.590 0.4889 -0.8581 0.2003 26637TIP3 OH236484 5.966 3.451 3.450 -0.2262 -0.0184 0.0777 26637TIP3 H136485 5.934 3.370 3.410 0.1852 -0.4223 0.5493 26637TIP3 H236486 6.049 3.426 3.491 -0.4196 0.4824 0.7934 26638TIP3 OH236487 7.314 7.639 8.741 0.6327 -0.5481 0.6007 26638TIP3 H136488 7.303 7.624 8.835 -0.7671 1.6689 0.8580 26638TIP3 H236489 7.397 7.596 8.720 0.6839 -1.6275 2.7012 26639TIP3 OH236490 6.144 11.789 12.579 0.1458 -0.7108 0.4972 26639TIP3 H136491 6.203 11.774 12.505 -1.1735 -4.0718 -0.0392 26639TIP3 H236492 6.089 11.862 12.551 2.2567 0.7906 -0.0401 26640TIP3 OH236493 10.918 9.264 0.116 -0.4135 0.1696 0.3561 26640TIP3 H136494 10.933 9.349 0.157 -0.0836 -0.2381 1.1000 26640TIP3 H236495 11.002 9.241 0.076 -1.0223 1.0585 -1.5251 26641TIP3 OH236496 1.338 4.139 3.960 0.2611 0.2488 -0.2296 26641TIP3 H136497 1.253 4.095 3.967 -1.0006 2.5609 -0.2669 26641TIP3 H236498 1.362 4.160 4.050 0.3394 0.4191 -0.2897 26642TIP3 OH236499 7.193 3.184 11.205 -0.3536 -0.5283 0.5277 26642TIP3 H136500 7.150 3.168 11.121 -0.9202 0.3720 0.6300 26642TIP3 H236501 7.163 3.113 11.261 0.4486 -1.4417 -0.1671 26643TIP3 OH236502 8.878 11.745 9.097 -0.2761 0.0403 0.0601 26643TIP3 H136503 8.944 11.767 9.031 -1.3594 1.6018 -0.5552 26643TIP3 H236504 8.879 11.818 9.158 -0.4950 -0.5797 0.8287 26644TIP3 OH236505 1.053 0.848 10.560 0.4327 -0.1750 -0.0317 26644TIP3 H136506 1.045 0.928 10.509 -0.5350 -0.3438 -0.1619 26644TIP3 H236507 0.980 0.851 10.622 -2.0484 -2.6910 -2.5141 26645TIP3 OH236508 6.114 8.568 11.373 -0.4907 0.0255 0.7156 26645TIP3 H136509 6.187 8.618 11.411 0.8234 -1.3173 0.0858 26645TIP3 H236510 6.140 8.554 11.282 -1.0094 -1.4234 0.7716 26646TIP3 OH236511 8.169 6.687 0.866 -0.3455 -0.4142 0.9685 26646TIP3 H136512 8.127 6.721 0.787 -1.0356 0.5517 1.7325 26646TIP3 H236513 8.232 6.623 0.833 1.2929 1.8484 -0.5793 26647TIP3 OH236514 6.785 8.765 12.084 0.1395 -0.0422 -0.0368 26647TIP3 H136515 6.848 8.746 12.015 -0.3762 1.9029 -1.0871 26647TIP3 H236516 6.803 8.855 12.109 -0.2907 -0.4188 1.7650 26648TIP3 OH236517 2.006 4.085 3.529 -0.1999 0.2519 -0.0414 26648TIP3 H136518 2.045 4.162 3.488 -0.5229 -0.5341 -1.8796 26648TIP3 H236519 2.048 4.080 3.615 0.5845 1.8626 -0.2958 26649TIP3 OH236520 8.874 3.996 1.048 0.3059 0.4057 -0.2459 26649TIP3 H136521 8.905 3.921 1.098 -1.3024 -1.6367 -2.0975 26649TIP3 H236522 8.945 4.016 0.987 0.5488 0.0058 -0.0967 26650TIP3 OH236523 6.055 3.596 10.741 0.0616 -0.1192 -0.1831 26650TIP3 H136524 6.013 3.681 10.728 0.2309 0.1807 1.0946 26650TIP3 H236525 6.145 3.617 10.766 0.0917 -0.6789 0.1973 26651TIP3 OH236526 4.805 6.898 8.636 -0.0236 0.0774 -0.3646 26651TIP3 H136527 4.863 6.882 8.561 -0.7872 0.9241 -1.1609 26651TIP3 H236528 4.798 6.814 8.680 -0.9282 -0.8595 -2.2249 26652TIP3 OH236529 10.050 4.423 13.021 -0.2087 0.0295 0.0342 26652TIP3 H136530 9.984 4.469 12.968 0.4661 1.1411 0.1303 26652TIP3 H236531 10.019 4.333 13.024 -0.6806 0.0968 -1.6069 26653TIP3 OH236532 0.891 1.633 10.731 -0.0330 -0.3246 -1.0507 26653TIP3 H136533 0.868 1.557 10.783 0.2927 1.5643 2.1351 26653TIP3 H236534 0.808 1.678 10.715 0.0690 0.1502 -0.3031 26654TIP3 OH236535 9.999 3.715 9.389 -0.1638 0.1040 -0.6215 26654TIP3 H136536 10.024 3.681 9.303 -0.8213 0.2291 -0.8673 26654TIP3 H236537 9.910 3.749 9.376 -0.7504 -0.9513 0.3889 26655TIP3 OH236538 0.852 11.230 0.342 -0.4969 0.6128 0.1543 26655TIP3 H136539 0.922 11.294 0.349 1.3341 -1.2240 -0.3159 26655TIP3 H236540 0.864 11.189 0.256 -0.9795 -0.9919 0.8013 26656TIP3 OH236541 7.817 5.604 10.764 -0.5034 -0.2075 -0.2756 26656TIP3 H136542 7.816 5.527 10.706 -0.1843 0.2187 -0.8517 26656TIP3 H236543 7.832 5.678 10.706 -0.2149 0.2337 0.3528 26657TIP3 OH236544 0.097 3.106 1.162 -0.0569 -0.5852 0.6521 26657TIP3 H136545 0.058 3.170 1.222 0.7823 0.5159 0.0698 26657TIP3 H236546 0.094 3.149 1.077 -0.8890 -1.9760 -0.0647 26658TIP3 OH236547 4.747 4.773 2.287 -0.5057 0.3992 0.4011 26658TIP3 H136548 4.808 4.726 2.230 -0.6654 -0.7841 1.1635 26658TIP3 H236549 4.749 4.863 2.256 1.8618 0.4606 0.6136 26659TIP3 OH236550 0.204 9.748 1.995 -0.5087 -0.6756 -0.9475 26659TIP3 H136551 0.289 9.727 2.034 -1.4072 -1.0731 0.9184 26659TIP3 H236552 0.198 9.692 1.918 0.2515 -1.8685 -0.1742 26660TIP3 OH236553 10.372 2.045 3.819 0.1150 -0.3889 -0.6719 26660TIP3 H136554 10.448 2.044 3.761 0.2942 0.9684 -0.4902 26660TIP3 H236555 10.409 2.058 3.906 -0.2835 -0.5145 -0.4829 26661TIP3 OH236556 3.132 10.913 11.319 -0.0294 -0.5760 -0.4035 26661TIP3 H136557 3.187 10.965 11.377 -0.1000 -0.6396 -0.2798 26661TIP3 H236558 3.131 10.963 11.237 -0.5515 -0.1005 -0.1128 26662TIP3 OH236559 8.523 9.848 11.353 -0.4108 0.2002 0.6138 26662TIP3 H136560 8.495 9.783 11.288 -0.2089 -1.0375 1.7333 26662TIP3 H236561 8.551 9.796 11.428 0.3448 1.5803 1.3095 26663TIP3 OH236562 7.052 7.560 3.875 0.2370 0.3877 -0.3169 26663TIP3 H136563 7.118 7.493 3.854 0.5744 0.5089 0.3141 26663TIP3 H236564 7.031 7.600 3.791 1.2487 0.5888 -0.4963 26664TIP3 OH236565 9.759 9.861 12.308 -0.2168 0.0992 0.2930 26664TIP3 H136566 9.822 9.811 12.360 -0.8341 0.0125 0.9725 26664TIP3 H236567 9.675 9.845 12.351 -0.7537 -0.0600 -0.8083 26665TIP3 OH236568 8.254 7.611 3.537 -0.0082 0.2762 -0.2000 26665TIP3 H136569 8.205 7.605 3.455 -2.0409 0.2706 0.9712 26665TIP3 H236570 8.223 7.537 3.589 1.8145 -0.1677 0.3398 26666TIP3 OH236571 6.201 5.155 10.065 -0.2655 0.6805 0.4174 26666TIP3 H136572 6.173 5.149 10.156 -2.1915 -0.0522 -0.1867 26666TIP3 H236573 6.120 5.163 10.015 0.7219 0.4959 -1.2904 26667TIP3 OH236574 4.698 1.243 9.438 0.3900 -0.6310 0.2076 26667TIP3 H136575 4.751 1.166 9.417 -0.2825 -0.4895 -2.3509 26667TIP3 H236576 4.613 1.207 9.463 0.7999 -0.7536 1.5239 26668TIP3 OH236577 8.621 6.484 4.369 -1.0033 0.4045 0.1178 26668TIP3 H136578 8.620 6.569 4.325 3.7521 0.7739 0.2257 26668TIP3 H236579 8.581 6.424 4.306 -1.4504 2.1900 -1.3821 26669TIP3 OH236580 3.882 9.094 2.719 -0.0511 0.4096 0.2063 26669TIP3 H136581 3.931 9.147 2.781 -1.1541 0.7699 0.8031 26669TIP3 H236582 3.901 9.003 2.743 0.3749 0.5432 0.3715 26670TIP3 OH236583 10.033 9.231 3.039 0.1262 0.1630 -0.1549 26670TIP3 H136584 9.995 9.153 3.000 1.7559 -1.4257 1.2695 26670TIP3 H236585 10.048 9.290 2.965 -0.3895 -1.2003 -1.3863 26671TIP3 OH236586 11.405 6.372 3.565 0.0040 -0.0769 0.8966 26671TIP3 H136587 11.482 6.426 3.549 0.8459 -1.1389 1.2348 26671TIP3 H236588 11.403 6.311 3.492 -1.3127 0.7949 0.1762 26672TIP3 OH236589 2.315 5.473 9.973 -0.3691 -0.4525 0.6441 26672TIP3 H136590 2.304 5.522 10.054 -1.4842 -1.4320 1.1138 26672TIP3 H236591 2.339 5.384 10.001 0.9973 -0.3745 -0.1685 26673TIP3 OH236592 2.379 9.536 10.809 0.1392 0.1765 0.3134 26673TIP3 H136593 2.413 9.446 10.818 2.0200 0.3577 -3.0723 26673TIP3 H236594 2.458 9.590 10.804 -0.9442 1.8482 0.7052 26674TIP3 OH236595 5.138 2.794 2.944 -0.1117 0.3561 0.1239 26674TIP3 H136596 5.129 2.705 2.977 -0.9275 0.1566 -0.5944 26674TIP3 H236597 5.066 2.804 2.882 1.5432 0.5736 -1.8990 26675TIP3 OH236598 3.510 8.416 0.748 -0.6510 -0.5084 -0.1156 26675TIP3 H136599 3.459 8.443 0.825 0.3750 0.3356 0.2975 26675TIP3 H236600 3.461 8.452 0.674 -0.5370 0.5411 0.2926 26676TIP3 OH236601 0.206 4.655 10.065 0.1490 -0.1478 -0.4252 26676TIP3 H136602 0.242 4.587 10.122 0.1177 0.0922 -0.1156 26676TIP3 H236603 0.278 4.678 10.006 0.2602 -0.2179 -0.3180 26677TIP3 OH236604 0.117 11.427 10.951 -1.0511 -0.0282 0.3623 26677TIP3 H136605 0.121 11.346 11.003 4.0002 0.3827 1.0884 26677TIP3 H236606 0.108 11.496 11.016 1.5828 0.2668 0.5075 26678TIP3 OH236607 8.412 1.920 10.665 -0.1571 0.0125 -0.5884 26678TIP3 H136608 8.485 1.872 10.626 -0.5934 -0.7403 -0.4950 26678TIP3 H236609 8.453 1.986 10.721 0.4591 -1.5548 0.8760 26679TIP3 OH236610 1.294 5.308 2.577 0.0662 0.1882 0.6247 26679TIP3 H136611 1.354 5.265 2.516 -2.4919 -0.9380 -1.2779 26679TIP3 H236612 1.310 5.402 2.563 1.6491 -0.0667 0.5027 26680TIP3 OH236613 9.534 10.177 2.172 -0.2602 -0.3135 0.4851 26680TIP3 H136614 9.615 10.206 2.129 -0.5068 -0.2091 0.0838 26680TIP3 H236615 9.558 10.167 2.264 -0.5560 2.9736 1.0566 26681TIP3 OH236616 4.896 4.231 0.082 0.1247 0.5356 0.2432 26681TIP3 H136617 4.801 4.223 0.073 0.2267 -0.9847 0.2449 26681TIP3 H236618 4.927 4.249 -0.007 -0.1662 1.0774 0.2490 26682TIP3 OH236619 6.587 5.155 9.805 -0.0647 -0.1473 -0.2635 26682TIP3 H136620 6.620 5.075 9.765 -1.8933 -2.4289 2.3672 26682TIP3 H236621 6.568 5.130 9.896 -0.3142 3.4307 0.8196 26683TIP3 OH236622 7.443 1.790 0.900 0.2066 -0.4041 0.1128 26683TIP3 H136623 7.448 1.794 0.805 1.1850 -1.0042 0.1229 26683TIP3 H236624 7.535 1.785 0.929 -0.1187 -2.3404 0.9613 26684TIP3 OH236625 3.828 3.424 2.665 -0.6039 -0.3399 -0.2756 26684TIP3 H136626 3.821 3.329 2.667 -1.1085 -0.2872 1.1493 26684TIP3 H236627 3.772 3.454 2.736 2.5570 0.8111 1.9624 26685TIP3 OH236628 0.200 9.543 0.040 0.2644 0.0744 -0.0842 26685TIP3 H136629 0.253 9.614 0.077 0.3060 1.1706 -2.1086 26685TIP3 H236630 0.131 9.588 -0.009 -0.5567 -1.3243 -0.2627 26686TIP3 OH236631 4.760 0.731 9.623 0.0243 -0.1379 0.4878 26686TIP3 H136632 4.697 0.802 9.637 -0.8272 -1.0042 1.2241 26686TIP3 H236633 4.784 0.737 9.531 -0.5405 0.7032 0.3891 26687TIP3 OH236634 9.456 11.496 2.716 -0.2243 -0.2752 0.2512 26687TIP3 H136635 9.448 11.570 2.657 0.2495 -0.5426 -0.1600 26687TIP3 H236636 9.370 11.454 2.715 0.5316 -2.0333 -2.6364 26688TIP3 OH236637 10.870 5.389 8.852 -0.2712 -0.2188 0.2760 26688TIP3 H136638 10.825 5.449 8.791 -1.1348 -1.9583 -0.8993 26688TIP3 H236639 10.960 5.386 8.820 -0.3990 -0.1107 -0.1030 26689TIP3 OH236640 7.568 4.666 0.657 0.3312 0.0573 0.0450 26689TIP3 H136641 7.599 4.747 0.698 -1.7875 1.3509 -0.7318 26689TIP3 H236642 7.541 4.611 0.731 1.7385 0.0389 0.5784 26690TIP3 OH236643 6.810 5.622 4.046 0.3138 -0.0771 0.6679 26690TIP3 H136644 6.899 5.656 4.053 -0.0402 0.7729 1.2992 26690TIP3 H236645 6.765 5.657 4.123 -0.7699 0.1589 -0.0391 26691TIP3 OH236646 9.895 6.348 3.167 -0.3331 -0.6716 0.1567 26691TIP3 H136647 9.928 6.318 3.083 -0.0448 1.9315 -0.7362 26691TIP3 H236648 9.804 6.373 3.150 0.3897 2.0891 -0.0598 26692TIP3 OH236649 3.335 8.118 9.324 -0.3993 0.6787 0.7120 26692TIP3 H136650 3.280 8.094 9.398 -0.7814 -0.0757 0.2070 26692TIP3 H236651 3.318 8.049 9.259 -0.0497 1.3001 -0.0533 26693TIP3 OH236652 3.158 0.141 11.217 0.0071 -0.2333 0.2343 26693TIP3 H136653 3.105 0.197 11.161 1.7961 0.7675 -0.5401 26693TIP3 H236654 3.106 0.130 11.296 -1.3916 0.5923 -0.5360 26694TIP3 OH236655 1.549 1.867 11.683 0.4205 -0.5232 -0.1742 26694TIP3 H136656 1.546 1.799 11.615 -1.2267 -1.4563 0.7624 26694TIP3 H236657 1.487 1.933 11.653 -0.9833 -1.3560 0.7930 26695TIP3 OH236658 11.573 8.972 3.288 0.5659 0.2343 -0.0508 26695TIP3 H136659 11.579 8.957 3.194 0.4622 -0.3523 0.0358 26695TIP3 H236660 11.519 9.051 3.296 -1.0926 -0.8224 -0.4266 26696TIP3 OH236661 8.344 7.561 1.626 0.1476 -0.3700 -0.2105 26696TIP3 H136662 8.431 7.599 1.640 -0.0151 0.0817 -0.3971 26696TIP3 H236663 8.294 7.632 1.584 -0.7996 -0.0645 1.3636 26697TIP3 OH236664 5.758 10.735 9.595 -0.0176 0.1083 -0.1989 26697TIP3 H136665 5.793 10.824 9.598 0.0634 0.0519 1.0361 26697TIP3 H236666 5.823 10.685 9.547 1.3301 0.1510 1.4824 26698TIP3 OH236667 8.631 5.811 2.945 0.2533 0.1881 0.0900 26698TIP3 H136668 8.646 5.864 3.024 0.1300 -2.1845 1.8365 26698TIP3 H236669 8.544 5.774 2.959 -0.2979 0.6916 -1.8186 26699TIP3 OH236670 8.828 4.434 0.051 -0.4745 -0.3958 -0.0909 26699TIP3 H136671 8.898 4.370 0.062 -1.0310 -0.7989 1.3236 26699TIP3 H236672 8.866 4.517 0.080 0.3453 0.0429 -2.2144 26700TIP3 OH236673 11.650 1.487 1.144 -0.3192 0.7189 -0.5284 26700TIP3 H136674 11.662 1.476 1.050 0.3238 -2.6050 -0.1735 26700TIP3 H236675 11.737 1.510 1.177 -0.4505 1.4402 -0.6649 26701TIP3 OH236676 9.942 8.896 11.598 0.1852 0.0493 0.1748 26701TIP3 H136677 9.997 8.938 11.664 -0.3026 -0.8114 1.1455 26701TIP3 H236678 9.944 8.803 11.620 0.4705 -0.3447 -1.3634 26702TIP3 OH236679 3.686 8.063 11.669 -0.4998 -0.2002 0.2213 26702TIP3 H136680 3.714 8.090 11.582 1.9014 -2.8159 0.0317 26702TIP3 H236681 3.673 7.968 11.662 -0.5743 -0.4417 2.6153 26703TIP3 OH236682 10.673 6.889 11.138 -0.1690 -0.5158 -0.4445 26703TIP3 H136683 10.622 6.941 11.200 1.3735 0.7276 -0.1388 26703TIP3 H236684 10.636 6.801 11.143 -1.7342 0.1603 0.3269 26704TIP3 OH236685 2.070 4.844 9.708 0.2810 0.3010 0.1845 26704TIP3 H136686 2.128 4.791 9.654 -0.0386 -1.2394 1.2638 26704TIP3 H236687 1.982 4.821 9.678 0.1422 0.2737 0.5974 26705TIP3 OH236688 10.594 8.580 12.958 0.7301 -0.0566 -0.3361 26705TIP3 H136689 10.595 8.671 12.930 2.7045 -0.1529 -0.6573 26705TIP3 H236690 10.667 8.572 13.020 -0.2415 -1.1181 0.7461 26706TIP3 OH236691 8.878 2.077 11.223 0.1680 -0.0150 0.2353 26706TIP3 H136692 8.947 2.142 11.234 -1.1158 2.0081 -2.5106 26706TIP3 H236693 8.800 2.117 11.262 0.0517 -1.4048 1.5079 26707TIP3 OH236694 11.484 3.860 12.729 0.0079 0.0872 1.1209 26707TIP3 H136695 11.446 3.947 12.739 0.5886 0.2882 1.6250 26707TIP3 H236696 11.465 3.815 12.811 -2.1073 -1.0113 0.1188 26708TIP3 OH236697 0.367 10.668 3.067 -0.0601 0.2515 0.3834 26708TIP3 H136698 0.319 10.713 2.997 0.5302 0.4374 0.0981 26708TIP3 H236699 0.305 10.602 3.099 -0.2320 -0.0417 -0.5148 26709TIP3 OH236700 9.414 0.872 11.816 -0.1391 0.0634 0.1461 26709TIP3 H136701 9.357 0.941 11.851 -0.4762 0.5183 -1.2115 26709TIP3 H236702 9.362 0.832 11.746 0.4267 -0.9359 0.2838 26710TIP3 OH236703 2.633 6.649 11.091 0.6974 0.5389 0.2461 26710TIP3 H136704 2.593 6.650 11.179 3.4082 -1.8978 1.6604 26710TIP3 H236705 2.625 6.558 11.062 2.9419 0.5071 -0.4511 26711TIP3 OH236706 7.373 5.081 9.507 0.1286 -0.1827 0.1084 26711TIP3 H136707 7.464 5.104 9.523 0.4983 -2.2322 1.2737 26711TIP3 H236708 7.331 5.087 9.593 -0.9415 1.0363 -0.4672 26712TIP3 OH236709 10.216 0.671 11.573 0.0398 0.6918 -0.0923 26712TIP3 H136710 10.144 0.721 11.536 0.4831 0.4113 -1.3678 26712TIP3 H236711 10.206 0.583 11.536 0.3615 0.3368 0.6398 26713TIP3 OH236712 2.077 11.434 4.315 -0.2976 0.0308 -0.8254 26713TIP3 H136713 2.069 11.387 4.398 -0.7222 0.4908 -0.5983 26713TIP3 H236714 2.108 11.369 4.253 -0.4462 -0.4388 -0.4114 26714TIP3 OH236715 8.399 0.354 1.076 0.0165 -0.0849 0.2175 26714TIP3 H136716 8.452 0.335 0.999 -0.5208 -1.8216 0.2443 26714TIP3 H236717 8.337 0.421 1.046 0.4764 0.0047 -0.5563 26715TIP3 OH236718 3.461 2.040 11.569 -0.2963 0.4152 0.5946 26715TIP3 H136719 3.408 1.971 11.529 1.0402 -0.2271 -0.1203 26715TIP3 H236720 3.539 2.047 11.513 0.7424 0.8088 2.0293 26716TIP3 OH236721 1.261 10.672 12.311 -0.2402 0.2984 -0.9701 26716TIP3 H136722 1.235 10.700 12.223 -1.1388 0.9783 -0.5126 26716TIP3 H236723 1.302 10.749 12.350 -1.1367 0.4642 -0.3111 26717TIP3 OH236724 5.423 6.425 3.103 0.3778 0.6150 0.7390 26717TIP3 H136725 5.414 6.463 3.190 0.3663 -1.4830 1.7048 26717TIP3 H236726 5.381 6.339 3.109 0.9353 0.1492 -1.1545 26718TIP3 OH236727 4.137 0.738 1.024 -0.3248 -0.5232 0.4195 26718TIP3 H136728 4.180 0.744 0.939 -0.9147 -0.4662 0.1228 26718TIP3 H236729 4.130 0.644 1.041 0.2703 -0.5318 0.6571 26719TIP3 OH236730 3.050 5.549 0.578 -0.0735 0.2204 -0.4314 26719TIP3 H136731 3.119 5.523 0.516 -0.3655 -0.2623 -0.5590 26719TIP3 H236732 3.063 5.492 0.653 -1.3070 -0.9921 -1.0945 26720TIP3 OH236733 4.593 0.156 10.109 -0.5003 -0.0498 -0.2033 26720TIP3 H136734 4.681 0.191 10.096 -0.0903 -0.0644 2.1208 26720TIP3 H236735 4.536 0.232 10.104 0.0593 0.5596 1.6608 26721TIP3 OH236736 2.022 7.302 3.327 0.0578 -0.2446 -0.1419 26721TIP3 H136737 2.109 7.263 3.336 0.3142 0.5652 1.0286 26721TIP3 H236738 1.965 7.248 3.381 -0.0957 -0.5260 -0.5789 26722TIP3 OH236739 6.139 7.145 11.706 -0.1771 -1.0492 -0.1936 26722TIP3 H136740 6.133 7.088 11.629 -0.2972 -1.1049 -0.1412 26722TIP3 H236741 6.131 7.233 11.670 0.5278 -1.0363 -0.3389 26723TIP3 OH236742 4.414 2.422 9.022 -0.2885 -0.4319 -0.3664 26723TIP3 H136743 4.385 2.481 9.092 -2.5653 0.1724 -1.7281 26723TIP3 H236744 4.432 2.479 8.948 -0.0430 -1.2457 -0.9463 26724TIP3 OH236745 3.654 8.721 2.896 0.0813 -0.8637 -0.1430 26724TIP3 H136746 3.611 8.696 2.814 0.3669 -1.8938 0.0094 26724TIP3 H236747 3.658 8.640 2.946 -1.6055 0.0713 1.6088 26725TIP3 OH236748 6.276 6.567 4.429 0.6017 -0.0169 0.1884 26725TIP3 H136749 6.341 6.637 4.439 -0.4171 1.1938 -1.0962 26725TIP3 H236750 6.207 6.607 4.375 0.2276 -2.1855 -1.0631 26726TIP3 OH236751 2.893 1.565 11.317 0.0417 0.6701 -0.5126 26726TIP3 H136752 2.907 1.503 11.245 -1.5784 2.6282 -2.6772 26726TIP3 H236753 2.807 1.542 11.352 0.1839 0.6226 -0.1980 26727TIP3 OH236754 0.583 1.862 1.404 0.0686 0.1255 -0.1968 26727TIP3 H136755 0.543 1.779 1.378 -1.0024 0.5168 0.1532 26727TIP3 H236756 0.626 1.894 1.324 0.1667 -0.5674 -0.4301 26728TIP3 OH236757 7.233 10.387 9.683 0.7160 -0.0248 -0.1087 26728TIP3 H136758 7.157 10.440 9.708 0.1441 -1.4915 1.4210 26728TIP3 H236759 7.228 10.382 9.587 -0.4558 0.8352 -0.1134 26729TIP3 OH236760 10.938 8.794 3.080 0.0055 0.4320 -0.0980 26729TIP3 H136761 10.915 8.880 3.115 1.6279 0.9642 -0.2880 26729TIP3 H236762 11.003 8.759 3.140 1.2087 0.4281 -1.3364 26730TIP3 OH236763 3.608 9.269 10.707 -0.6423 -0.1562 0.1888 26730TIP3 H136764 3.594 9.191 10.760 -1.6580 0.9680 1.6563 26730TIP3 H236765 3.702 9.286 10.714 -0.1573 -1.9275 -1.2163 26731TIP3 OH236766 7.922 7.239 9.094 -0.1880 0.0564 0.5355 26731TIP3 H136767 8.015 7.241 9.119 -0.2283 -0.2787 0.7283 26731TIP3 H236768 7.884 7.173 9.152 -0.1242 -1.3184 -0.9160 26732TIP3 OH236769 5.192 6.768 0.407 -0.0470 -0.1671 -0.3931 26732TIP3 H136770 5.217 6.816 0.328 1.5379 -1.2391 -0.5797 26732TIP3 H236771 5.163 6.683 0.375 -1.0514 -0.0268 0.0811 26733TIP3 OH236772 10.329 8.625 12.383 0.0375 -0.9016 0.0473 26733TIP3 H136773 10.351 8.616 12.476 -0.5653 0.0137 0.2909 26733TIP3 H236774 10.243 8.584 12.374 -1.5173 1.9778 0.6383 26734TIP3 OH236775 6.035 7.862 5.032 -0.2146 -0.6727 -0.7669 26734TIP3 H136776 6.029 7.923 4.957 -0.7005 -0.7442 -0.7941 26734TIP3 H236777 6.081 7.911 5.099 -0.3669 -0.3637 -0.8840 26735TIP3 OH236778 4.611 2.667 9.089 -0.0613 0.2258 -0.0642 26735TIP3 H136779 4.662 2.654 9.009 0.0019 -0.6024 0.0918 26735TIP3 H236780 4.666 2.629 9.158 -0.7716 -0.4551 0.1410 26736TIP3 OH236781 7.151 11.590 10.971 0.4768 0.1332 -0.4604 26736TIP3 H136782 7.130 11.504 11.008 -1.6867 1.2730 1.1372 26736TIP3 H236783 7.103 11.592 10.888 0.9802 -0.3797 -0.7756 26737TIP3 OH236784 4.360 2.342 10.261 -0.4557 -0.0294 -1.0576 26737TIP3 H136785 4.295 2.350 10.331 0.0742 -0.1199 -0.5489 26737TIP3 H236786 4.345 2.256 10.223 0.6203 -0.8670 0.3424 26738TIP3 OH236787 9.085 8.521 12.504 0.1485 -0.7085 0.5500 26738TIP3 H136788 9.090 8.584 12.576 0.2252 1.6612 -1.4087 26738TIP3 H236789 9.052 8.572 12.429 -0.8701 -3.2765 -0.8832 26739TIP3 OH236790 10.357 9.247 12.388 0.4843 -0.0496 0.2975 26739TIP3 H136791 10.360 9.343 12.384 1.9815 0.1407 3.3820 26739TIP3 H236792 10.430 9.218 12.333 -1.4164 0.3456 -2.6548 26740TIP3 OH236793 7.985 10.148 3.603 0.2886 -0.6494 0.6180 26740TIP3 H136794 8.050 10.184 3.663 0.1656 2.5207 -0.9666 26740TIP3 H236795 8.034 10.083 3.552 1.2601 -0.8836 1.7880 26741TIP3 OH236796 4.975 1.674 10.828 0.3454 0.2792 0.4957 26741TIP3 H136797 4.915 1.632 10.767 -1.8399 0.8451 2.1357 26741TIP3 H236798 4.919 1.711 10.896 2.4731 2.1153 1.3849 26742TIP3 OH236799 7.124 3.007 2.259 0.0797 -0.2403 0.1109 26742TIP3 H136800 7.094 3.001 2.350 -1.2248 0.3337 -0.2619 26742TIP3 H236801 7.179 2.930 2.247 0.4932 -0.1838 1.4593 26743TIP3 OH236802 6.608 3.754 1.464 0.1812 0.0293 -0.0163 26743TIP3 H136803 6.637 3.666 1.491 1.3406 0.7065 1.0694 26743TIP3 H236804 6.627 3.757 1.370 -0.7315 -1.1834 -0.2692 26744TIP3 OH236805 8.128 8.234 1.898 -0.1932 -0.3829 -0.1230 26744TIP3 H136806 8.066 8.304 1.877 1.2457 1.8817 2.5956 26744TIP3 H236807 8.143 8.242 1.992 3.2798 -1.5951 -0.4377 26745TIP3 OH236808 11.031 1.420 11.738 -0.0749 -0.6833 0.6029 26745TIP3 H136809 11.041 1.426 11.643 -0.7163 1.7847 0.6234 26745TIP3 H236810 11.110 1.376 11.768 0.3724 -1.0480 -1.0196 26746TIP3 OH236811 0.572 7.633 10.250 0.0891 0.1064 0.2419 26746TIP3 H136812 0.478 7.616 10.257 0.2207 -0.5604 0.4106 26746TIP3 H236813 0.608 7.606 10.334 0.4022 0.5851 0.2672 26747TIP3 OH236814 8.021 8.823 10.760 0.3270 -0.1947 0.5865 26747TIP3 H136815 8.076 8.747 10.741 -0.8012 -0.4920 -1.8850 26747TIP3 H236816 7.933 8.786 10.769 -0.1829 0.7559 -0.3334 26748TIP3 OH236817 1.380 2.881 10.449 1.0234 0.3886 -0.5164 26748TIP3 H136818 1.318 2.808 10.454 2.0599 -0.4722 0.2595 26748TIP3 H236819 1.336 2.953 10.494 0.6003 -0.2276 0.0784 26749TIP3 OH236820 8.347 11.255 10.897 0.2561 -0.2301 -0.5894 26749TIP3 H136821 8.312 11.334 10.855 0.8627 -0.4961 -1.6334 26749TIP3 H236822 8.283 11.234 10.965 0.9308 2.1427 0.9063 26750TIP3 OH236823 1.917 3.310 12.615 -0.3900 0.1762 -0.6272 26750TIP3 H136824 1.921 3.329 12.708 -1.4052 1.1735 -0.7719 26750TIP3 H236825 1.855 3.238 12.607 -0.3096 0.0970 -0.5410 26751TIP3 OH236826 6.100 3.793 8.456 -0.5275 0.2367 0.0878 26751TIP3 H136827 6.049 3.849 8.398 1.0255 1.3563 -0.2737 26751TIP3 H236828 6.151 3.737 8.396 1.9990 2.2145 0.1858 26752TIP3 OH236829 5.192 5.479 2.058 0.3363 -0.2598 0.3577 26752TIP3 H136830 5.224 5.418 1.992 0.1884 0.9005 -0.8326 26752TIP3 H236831 5.224 5.444 2.141 0.5487 -1.7383 -0.3204 26753TIP3 OH236832 6.611 2.441 12.153 0.0304 0.0547 0.5009 26753TIP3 H136833 6.579 2.351 12.155 1.0168 -0.3116 0.3011 26753TIP3 H236834 6.531 2.495 12.153 -0.5630 -0.7817 1.6115 26754TIP3 OH236835 9.879 10.539 9.199 -0.7861 -0.5907 -0.3575 26754TIP3 H136836 9.875 10.618 9.144 -3.0745 -0.9655 -0.8399 26754TIP3 H236837 9.788 10.514 9.211 -0.1345 -3.3765 -0.4867 26755TIP3 OH236838 9.986 2.447 11.445 0.0309 0.4302 0.0086 26755TIP3 H136839 9.898 2.430 11.412 0.0883 1.2111 -0.5668 26755TIP3 H236840 10.006 2.370 11.500 -1.3183 0.6362 0.8309 26756TIP3 OH236841 3.935 2.046 1.939 0.1465 -0.0848 -0.4322 26756TIP3 H136842 3.900 2.133 1.957 -0.9449 -0.6161 0.0723 26756TIP3 H236843 3.892 1.988 2.002 2.0353 -0.7652 0.3242 26757TIP3 OH236844 6.894 6.825 2.603 0.1892 0.3359 -0.2198 26757TIP3 H136845 6.842 6.900 2.631 1.3954 0.6743 1.2859 26757TIP3 H236846 6.833 6.769 2.556 -0.9040 1.9193 -0.7707 26758TIP3 OH236847 8.745 9.125 10.838 -0.4221 0.1520 0.0634 26758TIP3 H136848 8.685 9.138 10.764 -0.1793 -0.1792 -0.1901 26758TIP3 H236849 8.687 9.112 10.914 -0.6702 0.1621 -0.1236 26759TIP3 OH236850 2.801 2.508 1.409 -0.0972 0.0241 -0.1415 26759TIP3 H136851 2.767 2.542 1.326 1.5390 0.5807 -0.6104 26759TIP3 H236852 2.725 2.466 1.450 -1.2744 0.9736 -1.2614 26760TIP3 OH236853 2.273 11.388 2.846 0.4051 -0.7800 0.0332 26760TIP3 H136854 2.344 11.439 2.885 0.3505 0.8171 -1.7990 26760TIP3 H236855 2.196 11.409 2.899 0.8635 -0.8442 0.7346 26761TIP3 OH236856 2.692 1.906 3.234 0.2433 0.4349 -0.1673 26761TIP3 H136857 2.680 1.859 3.152 1.0725 -1.4063 0.7180 26761TIP3 H236858 2.658 1.994 3.216 -0.9133 -0.3262 -2.0365 26762TIP3 OH236859 3.540 11.358 9.422 0.7648 0.2442 0.4667 26762TIP3 H136860 3.484 11.292 9.380 0.0940 -0.3894 2.2607 26762TIP3 H236861 3.629 11.327 9.408 0.5230 -0.2753 0.0432 26763TIP3 OH236862 5.200 5.955 12.418 -0.1451 0.0007 -0.4784 26763TIP3 H136863 5.111 5.977 12.445 0.4591 -0.4161 2.0466 26763TIP3 H236864 5.241 6.040 12.399 -0.3918 0.3956 0.6951 26764TIP3 OH236865 1.394 10.026 4.240 0.5172 0.9189 0.3085 26764TIP3 H136866 1.467 10.037 4.179 0.5383 -0.6398 0.0222 26764TIP3 H236867 1.341 9.956 4.202 0.1482 0.4072 1.6990 26765TIP3 OH236868 11.130 6.066 8.772 0.7030 0.3355 -0.4801 26765TIP3 H136869 11.042 6.054 8.735 0.7821 0.3625 -0.6725 26765TIP3 H236870 11.186 6.082 8.697 0.7419 1.1183 -0.2865 26766TIP3 OH236871 2.545 9.357 4.254 -0.4588 0.0124 0.0745 26766TIP3 H136872 2.596 9.395 4.183 -0.7826 -1.2624 -0.8628 26766TIP3 H236873 2.456 9.389 4.240 -0.4228 0.1796 0.2192 26767TIP3 OH236874 5.692 11.911 2.103 -0.4884 0.0526 0.4868 26767TIP3 H136875 5.719 11.852 2.032 -1.5895 -0.3734 0.4063 26767TIP3 H236876 5.624 11.863 2.150 -0.2162 0.5917 1.4572 26768TIP3 OH236877 4.757 3.069 1.476 -0.6074 0.0927 0.0309 26768TIP3 H136878 4.670 3.100 1.501 -0.6584 -0.2257 0.2604 26768TIP3 H236879 4.778 3.002 1.541 0.2573 0.8925 0.5985 26769TIP3 OH236880 8.364 10.037 4.262 0.3242 0.2297 0.5425 26769TIP3 H136881 8.416 9.958 4.245 0.5247 -0.0227 2.2025 26769TIP3 H236882 8.423 10.095 4.309 -0.7784 0.0305 2.2522 26770TIP3 OH236883 11.541 10.641 11.453 -0.1605 0.2076 0.5708 26770TIP3 H136884 11.510 10.694 11.527 -3.2435 -0.2809 -0.2280 26770TIP3 H236885 11.560 10.555 11.491 -1.2068 0.1133 0.9191 26771TIP3 OH236886 5.464 1.243 9.332 -0.2296 -0.3504 0.1229 26771TIP3 H136887 5.413 1.201 9.263 -0.4301 -0.1543 0.1508 26771TIP3 H236888 5.527 1.177 9.359 -0.9347 -0.8451 0.5858 26772TIP3 OH236889 9.389 5.305 10.182 -0.3764 0.0814 0.2876 26772TIP3 H136890 9.412 5.212 10.184 3.7034 0.9244 0.0003 26772TIP3 H236891 9.463 5.349 10.223 -2.3595 3.2455 0.7786 26773TIP3 OH236892 6.552 9.770 0.278 0.1211 -0.4234 0.1594 26773TIP3 H136893 6.598 9.743 0.357 -1.7373 -1.1033 1.0637 26773TIP3 H236894 6.559 9.866 0.278 1.7694 -0.5259 0.0836 26774TIP3 OH236895 11.400 11.717 0.238 0.0175 -0.0445 -0.6177 26774TIP3 H136896 11.439 11.640 0.279 -1.1138 -1.3457 -1.8689 26774TIP3 H236897 11.306 11.699 0.238 -0.0630 -0.0555 -3.5522 26775TIP3 OH236898 6.486 4.704 11.994 -0.4105 0.3021 0.2998 26775TIP3 H136899 6.456 4.723 11.905 -0.4280 1.7482 0.5993 26775TIP3 H236900 6.472 4.610 12.003 -1.2831 0.2811 -0.9001 26776TIP3 OH236901 11.087 1.995 10.920 -0.6118 -0.2649 -0.7934 26776TIP3 H136902 11.084 2.083 10.883 2.4326 -0.1598 -1.0607 26776TIP3 H236903 11.092 2.009 11.015 1.0066 -0.0157 -0.8807 26777TIP3 OH236904 3.481 3.929 10.004 0.4616 -0.1625 -0.4249 26777TIP3 H136905 3.572 3.900 10.011 0.2060 -0.9668 -0.3933 26777TIP3 H236906 3.439 3.897 10.083 0.3174 0.8762 -0.0604 26778TIP3 OH236907 3.926 8.833 11.603 0.6613 -0.5088 0.6186 26778TIP3 H136908 4.020 8.842 11.615 0.9243 -0.2677 -1.3107 26778TIP3 H236909 3.891 8.921 11.619 0.8820 -0.3798 0.3891 26779TIP3 OH236910 5.513 7.869 1.170 0.2679 -0.0802 -0.2992 26779TIP3 H136911 5.483 7.911 1.251 -1.2694 0.0967 -0.9370 26779TIP3 H236912 5.550 7.786 1.199 -1.4774 -0.6256 0.5012 26780TIP3 OH236913 1.181 2.298 8.488 -0.0626 -0.3949 -0.0777 26780TIP3 H136914 1.090 2.325 8.480 0.5829 1.7922 -0.7731 26780TIP3 H236915 1.230 2.364 8.440 2.1384 0.2456 2.7440 26781TIP3 OH236916 6.629 8.886 4.691 0.1865 0.6307 0.5714 26781TIP3 H136917 6.648 8.792 4.696 0.0721 0.6533 1.6395 26781TIP3 H236918 6.706 8.924 4.651 -0.0493 0.0024 -0.5294 26782TIP3 OH236919 2.922 6.970 1.910 0.2750 -0.4659 -0.0639 26782TIP3 H136920 2.932 7.061 1.937 -0.2696 0.1100 -1.6970 26782TIP3 H236921 2.978 6.921 1.971 0.9026 0.9884 0.5832 26783TIP3 OH236922 0.268 3.358 9.481 0.3860 -0.1519 0.0341 26783TIP3 H136923 0.296 3.272 9.511 0.2698 0.1432 1.0569 26783TIP3 H236924 0.279 3.356 9.386 0.2453 -1.3332 0.0281 26784TIP3 OH236925 10.851 0.195 4.414 0.1401 -0.9470 0.2306 26784TIP3 H136926 10.821 0.286 4.410 -1.3004 -1.4400 -2.7225 26784TIP3 H236927 10.847 0.173 4.507 -0.2140 1.7410 0.9486 26785TIP3 OH236928 10.820 3.366 12.293 0.0540 0.4205 0.2238 26785TIP3 H136929 10.839 3.437 12.231 -0.7268 0.7513 0.3457 26785TIP3 H236930 10.896 3.365 12.352 1.2403 -0.5161 -1.2650 26786TIP3 OH236931 5.234 10.899 3.042 -0.4496 0.9161 -0.2572 26786TIP3 H136932 5.145 10.932 3.041 -0.1882 1.6499 -0.4203 26786TIP3 H236933 5.288 10.976 3.022 0.1758 0.3658 -0.7642 26787TIP3 OH236934 8.239 5.941 1.500 0.2692 -0.0375 0.0565 26787TIP3 H136935 8.303 5.949 1.570 0.1036 0.3871 0.1630 26787TIP3 H236936 8.279 5.986 1.426 0.4448 -0.4890 -0.1224 26788TIP3 OH236937 4.710 8.218 3.705 -0.1014 0.2210 0.3741 26788TIP3 H136938 4.646 8.286 3.684 -0.1013 0.3067 0.6521 26788TIP3 H236939 4.689 8.192 3.794 1.2068 1.3265 1.0328 26789TIP3 OH236940 6.191 0.032 1.250 -0.5786 -0.0589 0.3001 26789TIP3 H136941 6.172 0.038 1.156 0.5714 1.1746 0.1104 26789TIP3 H236942 6.286 0.042 1.256 -0.5176 -1.1268 1.5366 26790TIP3 OH236943 5.572 8.046 3.456 0.5846 -0.4517 0.1118 26790TIP3 H136944 5.589 8.029 3.363 0.3218 -0.2983 0.0346 26790TIP3 H236945 5.619 7.976 3.502 -0.0378 -1.0779 -0.1820 26791TIP3 OH236946 1.720 11.195 2.021 -0.0623 0.0358 -0.0012 26791TIP3 H136947 1.740 11.102 2.028 1.1322 0.2720 -0.0723 26791TIP3 H236948 1.675 11.215 2.103 0.0862 -0.5031 0.2182 26792TIP3 OH236949 4.732 10.390 9.250 -0.5469 0.0788 0.2743 26792TIP3 H136950 4.702 10.406 9.340 0.2735 1.2507 0.3521 26792TIP3 H236951 4.792 10.462 9.231 1.7340 -1.7960 -0.1132 26793TIP3 OH236952 2.684 10.910 0.094 0.3483 -0.4166 -0.0022 26793TIP3 H136953 2.624 10.908 0.020 0.6398 1.9912 -0.3872 26793TIP3 H236954 2.630 10.937 0.169 0.5915 -0.0158 0.0338 26794TIP3 OH236955 5.192 2.663 1.960 -0.1764 -0.1194 0.1414 26794TIP3 H136956 5.128 2.673 2.030 0.6956 -0.1534 0.9604 26794TIP3 H236957 5.150 2.703 1.883 -1.2776 -0.3920 0.5849 26795TIP3 OH236958 8.556 3.954 0.839 -0.3044 0.1021 0.5919 26795TIP3 H136959 8.559 3.959 0.934 -0.9471 -0.2100 0.6365 26795TIP3 H236960 8.637 3.995 0.810 1.8005 -3.1564 1.3655 26796TIP3 OH236961 9.312 3.942 10.475 -0.3677 0.3290 0.0698 26796TIP3 H136962 9.264 3.922 10.556 0.3630 0.8562 0.6494 26796TIP3 H236963 9.243 3.953 10.409 -1.4489 4.4932 1.5690 26797TIP3 OH236964 7.430 1.169 4.323 0.0994 -0.8976 -0.5185 26797TIP3 H136965 7.496 1.193 4.388 -0.7905 -1.3469 0.5900 26797TIP3 H236966 7.364 1.238 4.328 -1.2272 -2.1884 0.9131 26798TIP3 OH236967 5.416 6.411 1.338 -0.1727 0.1620 -0.4656 26798TIP3 H136968 5.430 6.436 1.429 0.2392 1.4930 -0.8722 26798TIP3 H236969 5.466 6.475 1.288 -0.5447 -0.4399 -1.6405 26799TIP3 OH236970 1.151 4.142 0.902 -0.1242 0.2107 -0.2694 26799TIP3 H136971 1.144 4.194 0.822 0.9829 -1.7690 -1.7592 26799TIP3 H236972 1.217 4.076 0.882 0.9469 0.2085 2.6459 26800TIP3 OH236973 8.267 7.781 1.466 0.3478 -0.4398 0.8189 26800TIP3 H136974 8.187 7.832 1.469 -0.1709 -1.2562 1.1296 26800TIP3 H236975 8.260 7.729 1.385 2.0258 1.7750 -0.8834 26801TIP3 OH236976 9.587 3.056 11.047 -0.0147 -0.1522 0.7965 26801TIP3 H136977 9.501 3.097 11.057 -0.6504 -1.3401 0.4314 26801TIP3 H236978 9.649 3.123 11.074 -1.0216 0.9457 0.4633 26802TIP3 OH236979 5.757 2.671 5.216 -0.0023 0.0568 0.5287 26802TIP3 H136980 5.791 2.600 5.162 -0.1458 -0.2883 0.8844 26802TIP3 H236981 5.732 2.739 5.154 -0.0601 -0.2888 0.1702 26803TIP3 OH236982 1.829 1.639 2.911 0.1420 0.1450 0.0701 26803TIP3 H136983 1.848 1.728 2.882 -1.3860 0.0074 -1.4990 26803TIP3 H236984 1.874 1.583 2.847 -2.5494 -0.1657 -1.6902 26804TIP3 OH236985 11.787 0.909 1.403 0.1511 0.3779 -0.3644 26804TIP3 H136986 11.833 0.983 1.363 0.6042 -0.3636 -1.2226 26804TIP3 H236987 11.731 0.874 1.333 -1.1938 0.8023 0.4431 26805TIP3 OH236988 5.025 11.757 3.155 -0.3532 0.1885 0.6318 26805TIP3 H136989 5.117 11.759 3.129 -0.9092 1.7439 -1.5959 26805TIP3 H236990 5.019 11.687 3.219 2.4867 0.4493 1.3140 26806TIP3 OH236991 1.432 7.003 2.114 0.2694 -0.7083 -0.5242 26806TIP3 H136992 1.383 7.019 2.033 -0.6208 -1.2594 -0.1066 26806TIP3 H236993 1.426 7.085 2.163 -0.1710 -0.7521 -0.5070 26807TIP3 OH236994 5.271 8.572 11.743 0.7464 0.0413 0.1351 26807TIP3 H136995 5.331 8.501 11.761 3.1994 1.3672 -2.1453 26807TIP3 H236996 5.297 8.642 11.803 0.7911 0.2488 -0.1196 26808TIP3 OH236997 7.905 1.390 4.522 0.0356 0.0225 0.6076 26808TIP3 H136998 7.819 1.386 4.563 -0.2406 0.6428 0.1074 26808TIP3 H236999 7.931 1.482 4.528 1.2159 -0.3513 1.8382 26809TIP3 OH237000 11.539 6.636 2.035 -0.2911 -1.1105 -0.3321 26809TIP3 H137001 11.452 6.653 2.072 0.5445 0.2179 1.1204 26809TIP3 H237002 11.570 6.558 2.082 0.5000 0.1876 1.3845 26810TIP3 OH237003 11.704 9.900 10.845 -0.1591 -0.2381 0.7404 26810TIP3 H137004 11.789 9.907 10.802 -0.9569 1.0591 -0.7418 26810TIP3 H237005 11.657 9.834 10.795 -0.2034 -0.6450 1.2982 26811TIP3 OH237006 0.669 8.616 11.893 -0.3097 0.6736 0.3383 26811TIP3 H137007 0.698 8.690 11.839 -1.0497 -0.2021 -1.3318 26811TIP3 H237008 0.598 8.576 11.843 -0.0239 -1.0969 1.2700 26812TIP3 OH237009 9.025 3.393 12.215 -0.0042 -0.4932 -0.2424 26812TIP3 H137010 9.046 3.486 12.213 -0.1282 -0.4422 0.5431 26812TIP3 H237011 9.090 3.352 12.157 -0.8049 0.2243 -1.7168 26813TIP3 OH237012 10.087 8.735 2.021 0.3675 0.2463 -0.3533 26813TIP3 H137013 10.065 8.674 2.091 -0.7178 0.7769 -0.2072 26813TIP3 H237014 10.175 8.710 1.993 0.4368 -0.5604 0.5627 26814TIP3 OH237015 6.164 8.021 12.484 0.0818 -0.4495 -0.0818 26814TIP3 H137016 6.218 8.082 12.534 0.2379 -0.6383 -0.0169 26814TIP3 H237017 6.132 7.959 12.549 -2.0046 0.8979 0.2751 26815TIP3 OH237018 2.745 1.202 0.933 0.7909 -0.0928 -0.5053 26815TIP3 H137019 2.652 1.218 0.947 1.3091 1.1774 2.1588 26815TIP3 H237020 2.756 1.108 0.949 -0.2256 -0.6137 -2.5521 26816TIP3 OH237021 2.057 7.884 3.031 0.2960 -0.1493 0.1664 26816TIP3 H137022 1.976 7.904 2.984 0.1248 -1.3810 -0.0832 26816TIP3 H237023 2.033 7.812 3.090 0.3387 1.7147 2.6404 26817TIP3 OH237024 4.901 7.374 3.848 -0.3456 -0.3235 -0.7719 26817TIP3 H137025 4.885 7.309 3.916 -1.6236 -0.1587 -0.8858 26817TIP3 H237026 4.975 7.425 3.881 0.8482 -1.9399 -0.7867 26818TIP3 OH237027 9.392 4.446 1.860 -0.1350 -0.1922 0.1360 26818TIP3 H137028 9.409 4.459 1.766 0.3763 0.4426 0.3082 26818TIP3 H237029 9.468 4.486 1.903 0.3022 -1.6789 0.7870 26819TIP3 OH237030 11.317 10.643 12.957 -0.1135 -0.3534 0.1786 26819TIP3 H137031 11.410 10.624 12.968 0.5539 2.1404 -0.5777 26819TIP3 H237032 11.304 10.639 12.862 -0.7442 -0.4799 0.2686 26820TIP3 OH237033 2.351 2.779 3.054 -0.7225 -0.6505 0.2726 26820TIP3 H137034 2.323 2.689 3.074 -2.2375 -0.4430 -0.7637 26820TIP3 H237035 2.438 2.786 3.094 1.0047 -3.6921 -2.4002 26821TIP3 OH237036 4.236 6.508 0.033 -0.1191 -0.3109 -0.0585 26821TIP3 H137037 4.296 6.557 -0.023 1.4778 -2.5188 -0.4178 26821TIP3 H237038 4.292 6.451 0.085 -1.7252 -0.0206 2.1592 26822TIP3 OH237039 9.232 7.265 1.364 -0.5198 0.2256 0.2877 26822TIP3 H137040 9.144 7.228 1.364 -0.6189 0.4017 1.8265 26822TIP3 H237041 9.252 7.279 1.271 -1.5594 -1.0858 -0.1689 26823TIP3 OH237042 7.805 9.549 0.517 -0.4734 0.2617 -0.0905 26823TIP3 H137043 7.808 9.460 0.483 0.9723 -0.4104 1.6378 26823TIP3 H237044 7.712 9.571 0.521 -0.8138 -0.8769 -1.2068 26824TIP3 OH237045 0.754 8.692 3.421 0.1125 -0.0709 -0.0270 26824TIP3 H137046 0.727 8.601 3.419 0.0981 -0.0845 0.5319 26824TIP3 H237047 0.748 8.717 3.513 1.3993 0.0990 0.0380 26825TIP3 OH237048 7.569 4.319 0.639 0.0490 -0.4591 -0.4653 26825TIP3 H137049 7.641 4.341 0.580 -0.3086 0.0348 -0.7299 26825TIP3 H237050 7.497 4.295 0.580 0.1745 -1.5213 -0.1909 26826TIP3 OH237051 9.296 0.921 8.333 0.3293 0.1139 -0.1503 26826TIP3 H137052 9.388 0.948 8.332 0.2906 0.2371 -0.3068 26826TIP3 H237053 9.295 0.842 8.387 0.5890 -0.1203 -0.4895 26827TIP3 OH237054 2.348 10.048 1.727 -0.5219 -0.7633 -0.2474 26827TIP3 H137055 2.404 10.078 1.656 -1.5009 1.3764 -0.1886 26827TIP3 H237056 2.276 10.002 1.683 -0.4854 -0.5129 -0.5755 26828TIP3 OH237057 1.390 11.833 8.891 0.1074 0.5149 -0.0912 26828TIP3 H137058 1.368 11.739 8.892 1.2058 0.2331 -0.7008 26828TIP3 H237059 1.388 11.856 8.798 1.2744 0.7368 -0.0642 26829TIP3 OH237060 5.599 9.895 9.367 0.0499 -0.3644 -0.3132 26829TIP3 H137061 5.618 9.808 9.332 0.1272 -0.5190 0.0989 26829TIP3 H237062 5.659 9.904 9.442 0.3724 0.2305 -0.6348 26830TIP3 OH237063 3.906 3.997 2.714 0.4942 0.3640 -0.2049 26830TIP3 H137064 3.983 3.942 2.728 2.0587 1.5365 -3.3892 26830TIP3 H237065 3.928 4.079 2.759 0.0192 -0.0780 0.8782 26831TIP3 OH237066 5.210 10.797 8.274 0.0115 -0.2003 -0.4111 26831TIP3 H137067 5.180 10.888 8.281 -0.5743 -0.3367 -1.1314 26831TIP3 H237068 5.137 10.745 8.308 1.0754 -0.3317 1.8618 26832TIP3 OH237069 1.918 0.495 12.137 0.0682 0.5096 0.1135 26832TIP3 H137070 1.908 0.568 12.198 -0.1477 -0.3752 1.1667 26832TIP3 H237071 1.892 0.532 12.052 0.4281 1.7807 0.5256 26833TIP3 OH237072 4.301 5.442 12.612 0.6007 0.3962 0.0319 26833TIP3 H137073 4.267 5.391 12.538 -1.0938 -0.4371 1.2857 26833TIP3 H237074 4.392 5.416 12.620 0.1564 -1.3900 -0.2798 26834TIP3 OH237075 1.737 2.052 0.216 0.2098 -0.1034 -0.0760 26834TIP3 H137076 1.715 2.145 0.218 0.6552 0.0554 -1.7753 26834TIP3 H237077 1.686 2.016 0.144 0.9981 -0.9185 -0.2476 26835TIP3 OH237078 3.936 0.319 1.903 -0.3183 -0.3928 -0.6875 26835TIP3 H137079 3.912 0.359 1.987 -0.6725 0.7781 -1.3221 26835TIP3 H237080 4.031 0.327 1.900 -0.4425 1.2581 -1.1831 26836TIP3 OH237081 7.012 3.650 2.907 -0.0864 -0.8802 -0.4998 26836TIP3 H137082 6.924 3.626 2.877 -1.5098 1.8046 1.1130 26836TIP3 H237083 7.041 3.716 2.844 -0.0440 -0.4438 -0.0345 26837TIP3 OH237084 2.065 8.721 4.300 0.0310 0.1496 -0.3259 26837TIP3 H137085 2.150 8.681 4.315 0.1369 1.2128 2.3975 26837TIP3 H237086 2.084 8.795 4.242 0.8322 -0.0355 -0.3098 26838TIP3 OH237087 6.738 2.509 4.380 0.1458 0.2599 0.3311 26838TIP3 H137088 6.716 2.416 4.378 1.3561 -0.0651 0.9363 26838TIP3 H237089 6.716 2.537 4.469 0.0486 0.4846 0.2364 26839TIP3 OH237090 11.294 1.268 3.124 -1.2256 -0.2204 0.2235 26839TIP3 H137091 11.299 1.178 3.090 -0.5319 0.3057 -1.1475 26839TIP3 H237092 11.373 1.311 3.090 -0.7453 0.5115 2.1426 26840TIP3 OH237093 3.021 9.742 8.002 -0.3157 -0.6230 -0.6452 26840TIP3 H137094 2.968 9.800 7.948 1.6414 -1.9857 -4.3588 26840TIP3 H237095 2.967 9.664 8.015 -1.4026 0.3216 0.9231 26841TIP3 OH237096 8.099 11.720 3.489 -0.3205 -0.7835 0.1205 26841TIP3 H137097 8.131 11.800 3.448 -1.6369 0.4244 1.3179 26841TIP3 H237098 8.038 11.683 3.426 -1.2232 0.2590 0.3625 26842TIP3 OH237099 11.619 6.598 0.364 0.3885 -0.0137 -0.0156 26842TIP3 H137100 11.640 6.573 0.274 1.3259 -1.9343 0.7128 26842TIP3 H237101 11.524 6.588 0.369 0.0403 1.8850 -1.2560 26843TIP3 OH237102 7.743 0.218 1.312 0.5793 0.4620 0.3820 26843TIP3 H137103 7.662 0.236 1.360 0.7103 0.7229 0.5035 26843TIP3 H237104 7.808 0.200 1.380 0.1370 -1.8800 0.2595 26844TIP3 OH237105 0.545 6.770 3.027 0.3200 0.4758 -0.0515 26844TIP3 H137106 0.550 6.728 2.941 -1.6739 0.0776 -0.0081 26844TIP3 H237107 0.486 6.844 3.014 -2.1197 -1.0940 1.5022 26845TIP3 OH237108 7.901 10.791 10.341 0.0923 0.2741 0.0602 26845TIP3 H137109 7.918 10.697 10.347 0.6881 0.3723 -0.0197 26845TIP3 H237110 7.899 10.822 10.431 -0.1502 0.1782 0.0878 26846TIP3 OH237111 2.533 2.417 9.550 0.4422 0.2894 0.4564 26846TIP3 H137112 2.440 2.419 9.528 0.5572 1.6723 0.0430 26846TIP3 H237113 2.537 2.373 9.635 -0.6861 1.1165 0.9443 26847TIP3 OH237114 4.573 11.688 4.334 0.4003 0.4092 0.5278 26847TIP3 H137115 4.528 11.768 4.307 0.8705 -0.3638 -2.9312 26847TIP3 H237116 4.644 11.718 4.391 -0.5975 2.2059 0.9056 26848TIP3 OH237117 10.629 8.149 0.714 -0.4535 0.3745 0.2115 26848TIP3 H137118 10.663 8.216 0.654 -0.8528 -0.0382 -0.4883 26848TIP3 H237119 10.700 8.134 0.776 -0.1186 0.9821 -0.0168 26849TIP3 OH237120 9.788 11.465 1.058 -0.1252 -0.0730 -0.0288 26849TIP3 H137121 9.849 11.428 0.995 -0.3794 -0.8378 0.1572 26849TIP3 H237122 9.728 11.519 1.006 -0.4539 -0.8513 -0.4756 26850TIP3 OH237123 2.777 5.187 11.434 -0.1843 -0.2217 0.0232 26850TIP3 H137124 2.722 5.119 11.472 1.1696 -1.7162 -0.6156 26850TIP3 H237125 2.802 5.242 11.508 -0.4323 -1.0322 0.7208 26851TIP3 OH237126 5.415 7.103 11.518 -0.3617 -0.4623 0.2980 26851TIP3 H137127 5.470 7.093 11.440 -1.7183 -0.5700 -0.6743 26851TIP3 H237128 5.403 7.197 11.528 0.1033 -0.4304 0.6031 26852TIP3 OH237129 10.305 10.824 2.291 -0.0181 0.0463 0.6870 26852TIP3 H137130 10.398 10.830 2.315 -0.5319 -0.3176 2.9770 26852TIP3 H237131 10.262 10.894 2.340 -1.3603 -1.7371 2.2116 26853TIP3 OH237132 5.627 0.875 8.976 0.2827 -0.5178 -0.3052 26853TIP3 H137133 5.570 0.806 9.011 0.4754 -0.7808 -0.5002 26853TIP3 H237134 5.661 0.919 9.054 -0.1501 -0.3865 -0.1869 26854TIP3 OH237135 1.692 9.422 11.478 -0.3705 0.1573 0.0734 26854TIP3 H137136 1.726 9.506 11.448 0.1981 0.4597 1.4769 26854TIP3 H237137 1.597 9.429 11.468 -0.4029 1.3226 1.0082 26855TIP3 OH237138 7.849 0.481 10.248 0.1763 -0.6116 -0.5171 26855TIP3 H137139 7.890 0.490 10.162 1.7511 -1.2538 0.1171 26855TIP3 H237140 7.792 0.557 10.256 3.2468 1.8892 -0.4442 26856TIP3 OH237141 0.671 8.541 11.554 0.0262 0.5595 -0.1088 26856TIP3 H137142 0.600 8.583 11.603 -0.2400 1.7613 -1.4802 26856TIP3 H237143 0.744 8.541 11.616 -0.1414 2.5350 0.1742 26857TIP3 OH237144 0.305 4.466 12.166 -0.2006 -0.3619 0.4015 26857TIP3 H137145 0.360 4.390 12.145 -0.5321 -0.4570 -0.1556 26857TIP3 H237146 0.363 4.525 12.214 0.1348 -0.8532 0.6179 26858TIP3 OH237147 5.616 8.147 0.628 -0.2073 0.4734 -0.3813 26858TIP3 H137148 5.578 8.122 0.544 -1.0747 -0.4017 0.2393 26858TIP3 H237149 5.634 8.240 0.619 -0.8549 0.5278 -1.3334 26859TIP3 OH237150 8.045 9.558 12.228 0.2744 -0.0701 0.0930 26859TIP3 H137151 7.988 9.510 12.168 -0.9530 2.0269 -0.5412 26859TIP3 H237152 8.120 9.500 12.241 -0.9945 -2.0141 -0.7730 26860TIP3 OH237153 5.247 8.566 1.946 -0.0383 -0.2672 -0.7054 26860TIP3 H137154 5.290 8.482 1.961 2.7141 0.2665 -4.1268 26860TIP3 H237155 5.211 8.560 1.858 -2.5568 1.1796 0.1216 26861TIP3 OH237156 0.609 4.349 2.512 -0.0217 0.1550 0.2989 26861TIP3 H137157 0.556 4.279 2.474 -0.6661 -0.0951 1.5973 26861TIP3 H237158 0.693 4.307 2.531 0.0766 0.1121 -0.1986 26862TIP3 OH237159 9.566 2.405 1.412 0.3824 0.5534 -0.7095 26862TIP3 H137160 9.654 2.442 1.401 1.1241 -0.8586 0.1391 26862TIP3 H237161 9.546 2.418 1.504 -0.4945 1.2002 -0.9713 26863TIP3 OH237162 9.087 11.028 11.298 0.3105 0.5299 -0.1903 26863TIP3 H137163 9.018 10.970 11.331 1.9993 -0.2420 2.2866 26863TIP3 H237164 9.072 11.111 11.344 1.3021 0.1799 0.8165 26864TIP3 OH237165 8.536 0.319 10.781 -0.2132 -0.8181 0.3168 26864TIP3 H137166 8.588 0.275 10.714 0.6301 -0.3148 0.6315 26864TIP3 H237167 8.591 0.391 10.811 -1.6652 0.6305 -0.3685 26865TIP3 OH237168 4.723 1.292 12.039 0.5328 0.2321 0.2479 26865TIP3 H137169 4.663 1.218 12.030 -0.3535 0.8556 0.7746 26865TIP3 H237170 4.757 1.284 12.128 0.9520 0.0886 0.0758 26866TIP3 OH237171 1.586 9.069 10.955 -0.1964 0.1471 -0.4142 26866TIP3 H137172 1.633 9.060 11.038 0.3385 -1.7740 -0.8733 26866TIP3 H237173 1.601 9.159 10.928 1.1493 0.2792 0.6863 26867TIP3 OH237174 3.451 5.001 9.070 -0.0186 -0.3171 0.7592 26867TIP3 H137175 3.455 5.003 8.974 -1.8071 0.7318 0.6499 26867TIP3 H237176 3.465 5.092 9.097 1.2057 -0.7228 1.5582 26868TIP3 OH237177 3.343 3.820 1.729 -0.4325 0.6391 0.4494 26868TIP3 H137178 3.270 3.848 1.784 -0.6827 -0.7601 0.8650 26868TIP3 H237179 3.417 3.812 1.790 -0.1226 1.2966 0.1674 26869TIP3 OH237180 3.973 11.131 0.684 -0.7622 0.0897 -0.0667 26869TIP3 H137181 4.057 11.142 0.640 -0.5986 2.8242 0.7171 26869TIP3 H237182 3.914 11.191 0.638 -2.2140 -1.4838 -0.3450 26870TIP3 OH237183 3.297 11.412 10.514 -0.2642 0.3445 -0.0205 26870TIP3 H137184 3.338 11.465 10.445 0.1561 -0.8106 -0.6915 26870TIP3 H237185 3.368 11.390 10.573 0.1060 -1.4703 -1.0631 26871TIP3 OH237186 6.134 0.650 4.689 0.4103 -0.0521 -0.2125 26871TIP3 H137187 6.106 0.573 4.640 -1.2774 0.5530 -0.2545 26871TIP3 H237188 6.188 0.614 4.760 -0.6597 -1.3262 -0.0026 26872TIP3 OH237189 4.895 0.780 10.023 0.3166 0.2330 -0.2402 26872TIP3 H137190 4.958 0.746 10.086 0.6580 0.5515 -0.4065 26872TIP3 H237191 4.851 0.852 10.069 1.6517 1.5060 -0.8623 26873TIP3 OH237192 3.971 9.864 0.827 0.1215 -0.6172 0.0326 26873TIP3 H137193 3.997 9.952 0.799 1.1138 -0.6304 0.8188 26873TIP3 H237194 4.026 9.805 0.776 0.3288 -0.7226 0.3697 26874TIP3 OH237195 10.150 10.450 11.965 0.3049 -0.0407 -0.6938 26874TIP3 H137196 10.096 10.516 12.009 -0.6007 0.8232 -2.9157 26874TIP3 H237197 10.231 10.497 11.942 0.8063 -0.5078 0.0687 26875TIP3 OH237198 10.006 8.178 0.730 -0.4574 0.5212 -0.1055 26875TIP3 H137199 10.078 8.143 0.678 -0.3924 2.0209 -1.0757 26875TIP3 H237200 9.941 8.108 0.731 0.7494 -0.6406 0.3059 26876TIP3 OH237201 11.002 7.100 11.663 -0.7971 0.0665 0.0571 26876TIP3 H137202 10.917 7.057 11.670 -1.0321 0.7000 1.5615 26876TIP3 H237203 11.031 7.111 11.754 -0.9551 3.4298 -0.1642 26877TIP3 OH237204 0.033 2.802 8.583 -0.2518 -0.6100 0.5026 26877TIP3 H137205 0.029 2.768 8.493 -0.6496 -3.2717 1.4338 26877TIP3 H237206 -0.058 2.826 8.602 0.0918 1.5855 -0.2918 26878TIP3 OH237207 3.105 5.084 3.625 0.6145 -0.1075 -0.3667 26878TIP3 H137208 3.087 5.146 3.696 -2.0590 -0.2332 -0.8020 26878TIP3 H237209 3.196 5.100 3.601 0.9924 1.3326 1.7208 26879TIP3 OH237210 0.545 2.994 12.896 -0.4889 0.0713 -0.3691 26879TIP3 H137211 0.469 2.943 12.869 -0.0634 -0.8213 0.0663 26879TIP3 H237212 0.526 3.083 12.867 -1.1481 -0.3713 -1.3586 26880TIP3 OH237213 8.276 8.980 10.514 0.7346 0.4542 0.3418 26880TIP3 H137214 8.221 8.991 10.591 1.5677 0.7839 0.9032 26880TIP3 H237215 8.217 8.995 10.440 0.2670 1.7834 0.9465 26881TIP3 OH237216 10.502 3.236 10.648 -0.3201 -0.2672 0.0859 26881TIP3 H137217 10.438 3.204 10.586 -1.1262 1.4194 -0.0194 26881TIP3 H237218 10.452 3.256 10.727 0.2484 0.0439 0.3822 26882TIP3 OH237219 1.731 5.253 3.683 -0.2760 0.4928 -0.1378 26882TIP3 H137220 1.825 5.245 3.697 -0.4373 0.4761 1.0362 26882TIP3 H237221 1.723 5.304 3.602 0.7686 3.5195 1.5119 26883TIP3 OH237222 8.878 4.241 2.431 0.4835 -0.5553 -0.1322 26883TIP3 H137223 8.844 4.290 2.506 -2.5758 -0.1282 -1.6136 26883TIP3 H237224 8.899 4.155 2.466 -0.6024 -0.2805 1.3018 26884TIP3 OH237225 7.625 7.230 2.841 0.0494 -0.2977 0.8362 26884TIP3 H137226 7.699 7.202 2.895 0.3411 -0.4035 0.3873 26884TIP3 H237227 7.566 7.154 2.841 0.6534 -0.7874 -0.0529 26885TIP3 OH237228 7.166 5.173 11.754 0.3288 0.0821 0.4835 26885TIP3 H137229 7.231 5.235 11.789 0.5142 0.0492 0.1951 26885TIP3 H237230 7.195 5.088 11.786 -0.7393 0.2806 2.1327 26886TIP3 OH237231 1.278 9.072 11.541 0.0227 0.2300 0.2547 26886TIP3 H137232 1.280 9.125 11.461 0.7296 -3.1983 -2.2001 26886TIP3 H237233 1.370 9.053 11.560 -0.1959 -3.0425 -1.2341 26887TIP3 OH237234 1.051 1.426 2.729 0.2177 0.0231 -0.2641 26887TIP3 H137235 1.141 1.426 2.761 0.3472 -0.3691 -0.6249 26887TIP3 H237236 1.056 1.471 2.645 -0.3036 2.0864 0.7326 26888TIP3 OH237237 5.663 7.205 8.795 0.0232 0.1929 -0.0969 26888TIP3 H137238 5.725 7.268 8.831 -1.8872 2.4099 -0.4991 26888TIP3 H237239 5.671 7.215 8.700 -2.5193 2.3161 -0.2037 26889TIP3 OH237240 5.326 0.646 0.434 -0.0758 0.1811 -0.1866 26889TIP3 H137241 5.380 0.693 0.499 -1.2417 1.0764 0.1643 26889TIP3 H237242 5.323 0.705 0.359 -0.0122 -0.1698 -0.4650 26890TIP3 OH237243 0.015 10.932 12.029 -0.5297 -0.0098 -0.4973 26890TIP3 H137244 0.084 10.945 12.094 -1.6880 1.4441 0.5286 26890TIP3 H237245 0.023 10.840 12.004 -0.2320 -0.7422 1.9845 26891TIP3 OH237246 10.934 1.870 8.601 0.0618 -0.5155 -0.3882 26891TIP3 H137247 10.995 1.865 8.528 1.1551 0.4836 0.4149 26891TIP3 H237248 10.849 1.891 8.561 0.2938 -1.5766 -1.4901 26892TIP3 OH237249 9.480 6.308 2.922 0.3463 -0.4348 0.2381 26892TIP3 H137250 9.445 6.361 2.994 -0.0271 -0.0707 -0.2139 26892TIP3 H237251 9.551 6.361 2.885 -1.5788 0.8757 -1.7828 26893TIP3 OH237252 4.227 9.088 3.745 -0.2536 -0.7098 -0.0148 26893TIP3 H137253 4.311 9.131 3.729 0.7739 -2.0232 1.4965 26893TIP3 H237254 4.219 9.025 3.673 -0.7943 0.5447 -1.0968 26894TIP3 OH237255 4.413 9.845 1.200 0.2753 -0.1581 -0.2179 26894TIP3 H137256 4.412 9.793 1.280 -0.1976 -1.7059 -1.1960 26894TIP3 H237257 4.422 9.936 1.231 3.5481 -0.8834 1.4733 26895TIP3 OH237258 7.510 3.754 0.649 -0.6080 -0.0663 1.0154 26895TIP3 H137259 7.498 3.701 0.728 -0.7668 -1.5226 0.0526 26895TIP3 H237260 7.427 3.800 0.638 -1.7615 -2.2307 0.0397 26896TIP3 OH237261 3.120 7.563 8.897 0.0106 0.4401 0.1543 26896TIP3 H137262 3.135 7.576 8.803 1.7812 -0.5385 0.2608 26896TIP3 H237263 3.076 7.479 8.903 -1.0772 0.9833 0.1759 26897TIP3 OH237264 3.824 0.174 9.283 -0.4153 -0.0207 -0.2532 26897TIP3 H137265 3.758 0.187 9.214 -0.7422 -0.6176 -0.0687 26897TIP3 H237266 3.799 0.235 9.352 -1.0512 -0.5375 -0.0035 26898TIP3 OH237267 8.916 7.844 2.825 -0.4355 0.2457 0.2526 26898TIP3 H137268 8.831 7.848 2.782 -0.3464 -0.1032 0.0367 26898TIP3 H237269 8.896 7.850 2.918 -0.6979 0.1787 0.2028 26899TIP3 OH237270 1.212 2.111 4.424 -0.0318 -0.1428 0.4389 26899TIP3 H137271 1.305 2.089 4.432 0.1369 -0.4925 -1.8424 26899TIP3 H237272 1.170 2.059 4.492 1.2925 -1.0599 0.6113 26900TIP3 OH237273 9.879 5.979 11.867 0.3792 -0.0255 -0.2052 26900TIP3 H137274 9.804 6.019 11.911 -0.8371 -0.1511 -2.0459 26900TIP3 H237275 9.879 6.018 11.779 2.4649 -0.0745 -0.2743 26901TIP3 OH237276 10.190 10.102 11.167 0.2819 -0.0283 -0.1714 26901TIP3 H137277 10.169 10.024 11.115 1.0549 0.3411 -1.0552 26901TIP3 H237278 10.137 10.172 11.128 2.4589 0.7498 -1.9577 26902TIP3 OH237279 2.085 11.461 1.754 -0.4873 0.2073 0.2586 26902TIP3 H137280 2.008 11.422 1.795 -0.4148 -0.6959 -0.4341 26902TIP3 H237281 2.108 11.401 1.683 -1.1209 2.1047 -1.6937 26903TIP3 OH237282 6.053 0.262 10.477 -0.7388 0.4195 -0.0772 26903TIP3 H137283 6.117 0.330 10.457 -1.8440 1.2506 -0.9890 26903TIP3 H237284 5.989 0.268 10.406 0.3347 -3.1948 -1.6104 26904TIP3 OH237285 1.147 3.339 1.867 0.2794 0.5331 -0.8854 26904TIP3 H137286 1.054 3.326 1.850 -0.3684 2.6201 0.6633 26904TIP3 H237287 1.153 3.347 1.962 2.1628 -0.2585 -0.8957 26905TIP3 OH237288 0.730 8.626 1.038 0.0960 -0.7903 0.0073 26905TIP3 H137289 0.731 8.721 1.031 0.0363 -0.8030 -0.1893 26905TIP3 H237290 0.660 8.606 1.099 0.0740 -0.7102 0.0072 26906TIP3 OH237291 1.413 0.251 3.563 -0.2889 0.5651 0.0274 26906TIP3 H137292 1.347 0.182 3.578 0.7295 -0.2738 0.7608 26906TIP3 H237293 1.484 0.207 3.516 -0.5899 1.6676 -1.5473 26907TIP3 OH237294 7.843 6.133 3.990 0.2857 0.0457 0.1431 26907TIP3 H137295 7.777 6.178 4.042 1.3007 1.1792 0.4869 26907TIP3 H237296 7.925 6.176 4.013 0.7938 0.5150 -2.3129 26908TIP3 OH237297 6.238 6.428 10.229 0.0569 0.0291 -0.0241 26908TIP3 H137298 6.311 6.434 10.167 -0.6053 1.8763 -0.6975 26908TIP3 H237299 6.214 6.519 10.247 -0.9330 -0.5100 1.5697 26909TIP3 OH237300 7.079 3.162 10.934 -0.5135 -0.3507 -0.1284 26909TIP3 H137301 7.025 3.086 10.956 -0.5989 -0.4454 -0.6495 26909TIP3 H237302 7.117 3.140 10.849 -2.1294 1.0169 -1.2783 26910TIP3 OH237303 11.010 11.001 1.355 -0.5335 0.5721 0.2408 26910TIP3 H137304 10.991 10.981 1.447 -3.9946 -2.1721 -0.8352 26910TIP3 H237305 11.080 10.941 1.331 -1.1692 -0.3361 0.5867 26911TIP3 OH237306 1.853 7.251 8.490 0.6298 -0.4385 0.1327 26911TIP3 H137307 1.897 7.272 8.407 1.3143 2.4370 1.0862 26911TIP3 H237308 1.770 7.211 8.465 0.3218 1.3689 -2.0206 26912TIP3 OH237309 9.530 9.427 3.516 0.0364 -0.0007 0.4149 26912TIP3 H137310 9.497 9.343 3.548 -0.7088 0.7071 1.6026 26912TIP3 H237311 9.562 9.471 3.595 1.8433 0.2248 -0.4158 26913TIP3 OH237312 8.598 10.036 0.929 -0.5666 -0.0753 0.3765 26913TIP3 H137313 8.659 9.971 0.894 -0.1752 0.2848 0.3934 26913TIP3 H237314 8.512 9.996 0.916 -0.3070 -0.7665 0.7356 26914TIP3 OH237315 10.145 5.471 11.869 0.1690 0.1156 -0.0034 26914TIP3 H137316 10.104 5.385 11.875 -0.0929 0.1928 -0.5509 26914TIP3 H237317 10.238 5.455 11.885 0.1433 -0.2954 -0.2375 26915TIP3 OH237318 8.358 11.156 2.886 -0.2951 0.4078 0.1906 26915TIP3 H137319 8.377 11.171 2.793 -1.8206 1.2350 -0.0164 26915TIP3 H237320 8.407 11.225 2.931 -1.0224 1.1692 -0.1592 26916TIP3 OH237321 5.730 3.327 11.452 -0.2236 -0.3734 -0.1626 26916TIP3 H137322 5.657 3.308 11.511 1.2547 1.3078 2.4184 26916TIP3 H237323 5.782 3.247 11.453 0.5864 0.0975 2.2139 26917TIP3 OH237324 11.179 5.129 12.822 0.1499 -0.1053 0.1333 26917TIP3 H137325 11.103 5.150 12.876 0.1849 -0.7174 0.4226 26917TIP3 H237326 11.253 5.167 12.870 -0.0339 1.0345 -0.4616 26918TIP3 OH237327 5.147 1.649 4.110 0.0935 -0.6744 -0.4905 26918TIP3 H137328 5.226 1.672 4.062 0.0009 -1.3179 -0.9630 26918TIP3 H237329 5.157 1.555 4.129 -0.9753 -0.9840 -1.3709 26919TIP3 OH237330 9.423 0.950 9.121 -0.3760 0.3850 -1.1304 26919TIP3 H137331 9.486 0.993 9.178 -0.7756 -0.3819 -0.0718 26919TIP3 H237332 9.461 0.955 9.033 1.0224 0.1638 -0.5531 26920TIP3 OH237333 0.510 1.249 12.583 -0.0230 0.2467 -0.1527 26920TIP3 H137334 0.564 1.171 12.592 0.1042 0.4044 0.5542 26920TIP3 H237335 0.426 1.224 12.621 -0.4591 0.0040 -1.2442 26921TIP3 OH237336 2.426 9.378 0.695 -0.5522 0.4933 0.4875 26921TIP3 H137337 2.457 9.295 0.660 0.9828 1.4405 -0.5154 26921TIP3 H237338 2.401 9.429 0.617 2.9566 2.6705 0.5633 26922TIP3 OH237339 10.753 4.970 1.585 -0.6536 -0.0034 -0.1691 26922TIP3 H137340 10.740 4.971 1.490 -1.0764 0.5187 -0.1171 26922TIP3 H237341 10.668 4.942 1.620 0.0011 -1.8593 0.0028 26923TIP3 OH237342 1.318 8.881 10.149 -0.0375 -0.0677 -0.0999 26923TIP3 H137343 1.303 8.934 10.227 -0.3909 -0.0140 -0.2045 26923TIP3 H237344 1.274 8.929 10.079 1.7967 0.8433 -0.6877 26924TIP3 OH237345 7.114 11.664 2.152 -0.0041 0.0868 -0.4245 26924TIP3 H137346 7.092 11.609 2.077 -0.3716 -0.0391 -0.2326 26924TIP3 H237347 7.152 11.743 2.115 0.3786 -0.2295 -0.7142 26925TIP3 OH237348 9.643 10.759 8.911 -0.0737 0.4974 -0.3150 26925TIP3 H137349 9.620 10.837 8.862 0.2732 -0.5371 -2.2179 26925TIP3 H237350 9.645 10.689 8.846 2.2961 -0.6139 0.7993 26926TIP3 OH237351 2.904 4.412 2.664 0.1960 -0.0227 -0.1283 26926TIP3 H137352 2.988 4.415 2.710 0.0026 1.1932 0.1982 26926TIP3 H237353 2.920 4.356 2.588 0.9148 -0.9077 0.6569 26927TIP3 OH237354 2.237 7.657 12.848 0.0723 0.4127 0.6195 26927TIP3 H137355 2.320 7.608 12.848 -1.0181 -1.5861 2.1692 26927TIP3 H237356 2.228 7.688 12.939 -0.3188 1.6635 0.1732 26928TIP3 OH237357 1.570 5.402 11.109 -0.1083 -0.3669 0.0584 26928TIP3 H137358 1.559 5.307 11.111 -2.8698 -0.1502 1.9428 26928TIP3 H237359 1.630 5.420 11.182 1.9585 -0.7012 -1.4760 26929TIP3 OH237360 3.243 4.125 2.731 0.0763 0.0590 0.3192 26929TIP3 H137361 3.187 4.078 2.669 -0.2956 -2.4399 2.3903 26929TIP3 H237362 3.232 4.217 2.707 -2.8542 -0.5098 -1.0335 26930TIP3 OH237363 10.894 2.658 12.143 0.8651 0.0618 0.1290 26930TIP3 H137364 10.870 2.619 12.059 0.8725 0.8706 -0.2572 26930TIP3 H237365 10.989 2.668 12.139 1.0767 -1.4568 0.9254 26931TIP3 OH237366 11.923 1.413 1.389 0.5514 0.0792 -0.3954 26931TIP3 H137367 11.886 1.474 1.325 0.8738 0.0655 -0.6006 26931TIP3 H237368 11.848 1.382 1.439 0.6352 3.1956 1.9799 26932TIP3 OH237369 5.493 7.411 7.901 0.0150 0.0458 0.2332 26932TIP3 H137370 5.495 7.501 7.869 1.0349 0.3108 0.9829 26932TIP3 H237371 5.410 7.404 7.948 -0.9474 0.0081 -1.4161 26933TIP3 OH237372 0.625 9.273 9.310 -0.5986 -0.3039 -0.4908 26933TIP3 H137373 0.696 9.215 9.283 0.6707 0.8526 0.2238 26933TIP3 H237374 0.640 9.353 9.260 -0.3072 0.6005 1.0026 26934TIP3 OH237375 10.989 2.702 2.830 -0.2912 0.4534 -0.0918 26934TIP3 H137376 11.076 2.693 2.792 -0.2513 1.6591 -0.3212 26934TIP3 H237377 10.938 2.632 2.789 -0.1595 1.4651 -2.0886 26935TIP3 OH237378 6.562 8.898 9.154 -0.5715 0.0775 0.3201 26935TIP3 H137379 6.649 8.859 9.161 -0.7819 -0.7014 -0.9986 26935TIP3 H237380 6.554 8.922 9.061 -1.9839 -0.4116 0.2932 26936TIP3 OH237381 2.934 2.536 1.637 -0.2943 -0.4921 0.1746 26936TIP3 H137382 2.898 2.507 1.553 -0.0796 2.9964 -1.2762 26936TIP3 H237383 2.861 2.578 1.682 0.1131 -0.4654 0.8316 26937TIP3 OH237384 7.754 1.537 1.623 -0.8455 0.6079 -0.1188 26937TIP3 H137385 7.685 1.475 1.600 0.8205 -0.9445 -1.1829 26937TIP3 H237386 7.802 1.495 1.694 -0.1748 1.0383 -0.3026 26938TIP3 OH237387 2.380 11.085 0.016 -0.0481 0.0585 0.4287 26938TIP3 H137388 2.393 10.999 -0.025 -2.6398 -0.0027 -0.4149 26938TIP3 H237389 2.413 11.073 0.106 2.1836 -0.9441 -0.4405 26939TIP3 OH237390 1.129 7.677 4.450 -0.6951 -0.4049 0.5286 26939TIP3 H137391 1.073 7.747 4.485 -0.1220 0.4634 -0.2322 26939TIP3 H237392 1.217 7.714 4.453 -0.2893 -1.3655 0.7410 26940TIP3 OH237393 2.490 4.382 0.152 -0.8303 -0.0835 -0.3799 26940TIP3 H137394 2.402 4.416 0.137 -0.8474 -0.2746 -0.7455 26940TIP3 H237395 2.530 4.442 0.214 -1.5933 -0.6012 0.6361 26941TIP3 OH237396 4.688 2.905 0.240 0.3974 0.0332 0.1808 26941TIP3 H137397 4.617 2.963 0.267 0.6417 0.3972 0.0487 26941TIP3 H237398 4.752 2.912 0.310 1.1709 1.2169 -0.6075 26942TIP3 OH237399 5.773 3.511 4.073 0.1471 -0.0165 0.1226 26942TIP3 H137400 5.715 3.520 3.997 0.6022 -0.5383 -0.3064 26942TIP3 H237401 5.819 3.595 4.078 0.5653 -0.1878 -0.5807 26943TIP3 OH237402 10.004 6.237 4.610 0.4326 0.2635 0.0951 26943TIP3 H137403 10.098 6.251 4.602 0.4241 0.8329 0.7780 26943TIP3 H237404 9.980 6.289 4.688 -0.4882 0.3734 -0.2556 26944TIP3 OH237405 6.773 0.205 9.528 0.1008 -0.3506 -0.2619 26944TIP3 H137406 6.785 0.300 9.536 0.3959 -0.4273 0.2475 26944TIP3 H237407 6.773 0.173 9.618 -0.7117 -0.7558 -0.3898 26945TIP3 OH237408 9.878 2.952 4.172 0.1998 0.4636 -0.6335 26945TIP3 H137409 9.966 2.928 4.142 0.2772 0.0237 -0.0783 26945TIP3 H237410 9.840 3.000 4.098 0.7053 0.1851 -1.0874 26946TIP3 OH237411 5.998 1.219 8.815 -0.4169 -0.3329 -0.5170 26946TIP3 H137412 6.058 1.281 8.773 -0.9458 0.3831 -0.2360 26946TIP3 H237413 6.045 1.190 8.893 -0.2751 -0.0661 -0.4984 26947TIP3 OH237414 4.954 5.702 0.664 0.4740 -0.7626 -0.4519 26947TIP3 H137415 4.997 5.668 0.585 -0.1294 1.0679 -1.6422 26947TIP3 H237416 5.025 5.736 0.717 0.9828 -2.8138 0.2882 26948TIP3 OH237417 2.701 6.222 2.158 0.0174 -0.1798 0.5092 26948TIP3 H137418 2.709 6.227 2.253 -0.4204 -0.1578 0.5476 26948TIP3 H237419 2.778 6.267 2.125 0.3575 -0.5003 0.8547 26949TIP3 OH237420 11.540 3.994 11.034 -0.7066 0.0404 -0.0145 26949TIP3 H137421 11.592 4.068 11.005 1.6722 -1.6447 -0.3355 26949TIP3 H237422 11.568 3.977 11.124 -2.4004 0.4554 0.6424 26950TIP3 OH237423 5.793 2.198 0.931 0.3431 -0.2890 0.2002 26950TIP3 H137424 5.859 2.232 0.871 -0.7744 -0.0269 -0.9130 26950TIP3 H237425 5.782 2.106 0.905 -0.0617 -0.2053 0.0612 26951TIP3 OH237426 2.673 3.757 11.830 -0.1342 -0.4990 -1.2967 26951TIP3 H137427 2.754 3.777 11.784 1.6441 0.8340 2.0597 26951TIP3 H237428 2.661 3.663 11.818 2.6990 -0.9944 -0.7939 26952TIP3 OH237429 1.537 8.409 12.471 -0.3103 0.0428 0.3240 26952TIP3 H137430 1.595 8.349 12.423 0.7217 0.0901 1.4745 26952TIP3 H237431 1.467 8.353 12.504 -0.2102 -0.2553 0.0374 26953TIP3 OH237432 9.401 4.747 8.043 -0.1777 0.0879 -0.5165 26953TIP3 H137433 9.329 4.748 7.980 1.3199 1.7388 -2.3583 26953TIP3 H237434 9.445 4.831 8.029 2.1293 -0.8928 0.4582 26954TIP3 OH237435 4.441 10.469 3.342 0.0799 -0.5956 0.3898 26954TIP3 H137436 4.397 10.401 3.292 -3.4032 1.1326 0.8366 26954TIP3 H237437 4.499 10.512 3.278 -1.1983 -1.0103 -1.1064 26955TIP3 OH237438 4.384 3.736 2.760 0.1962 -0.5277 0.2695 26955TIP3 H137439 4.456 3.743 2.823 0.2342 -1.4428 0.3419 26955TIP3 H237440 4.327 3.668 2.796 -0.4827 -0.1011 -0.0045 26956TIP3 OH237441 2.491 5.861 12.378 -0.0471 -0.2337 0.6080 26956TIP3 H137442 2.404 5.854 12.339 1.3577 0.8690 -3.0473 26956TIP3 H237443 2.488 5.942 12.429 -1.0432 0.0074 0.1896 26957TIP3 OH237444 2.941 2.032 12.976 -0.4300 0.3272 0.2742 26957TIP3 H137445 2.967 1.992 12.893 -1.6725 0.3293 -0.1354 26957TIP3 H237446 2.910 1.959 13.029 0.5102 0.3031 0.8239 26958TIP3 OH237447 7.034 2.054 0.607 0.2901 0.0153 0.5168 26958TIP3 H137448 7.099 2.079 0.541 -1.4077 0.2410 -1.1776 26958TIP3 H237449 7.050 1.962 0.624 0.3766 -0.2120 -0.7196 26959TIP3 OH237450 10.846 1.145 11.170 -0.2735 -0.2727 0.5199 26959TIP3 H137451 10.906 1.089 11.219 1.5837 0.0905 -1.1810 26959TIP3 H237452 10.827 1.217 11.229 1.5138 -0.0792 0.9366 26960TIP3 OH237453 9.266 11.263 5.507 -0.2097 -0.3939 0.0021 26960TIP3 H137454 9.266 11.351 5.467 1.0568 -1.1242 -1.7150 26960TIP3 H237455 9.188 11.221 5.471 0.1247 -0.5520 -0.5407 26961TIP3 OH237456 10.736 3.193 0.399 -0.3790 -0.4577 0.3604 26961TIP3 H137457 10.661 3.190 0.458 -1.9955 0.4514 -1.5276 26961TIP3 H237458 10.723 3.272 0.347 0.0901 -1.9231 -2.2160 26962TIP3 OH237459 2.914 0.431 0.312 0.3299 0.7216 -0.2397 26962TIP3 H137460 2.971 0.508 0.306 0.9730 0.2881 0.1896 26962TIP3 H237461 2.957 0.365 0.259 1.1164 -0.1211 1.3613 26963TIP3 OH237462 5.242 8.389 11.510 0.0903 -0.1047 0.0671 26963TIP3 H137463 5.287 8.445 11.572 -2.2936 0.9004 1.0281 26963TIP3 H237464 5.245 8.302 11.550 0.2480 0.1554 0.6240 26964TIP3 OH237465 6.247 4.205 1.073 -0.0578 -0.4081 -0.4967 26964TIP3 H137466 6.220 4.264 1.144 2.1694 0.4197 -0.2461 26964TIP3 H237467 6.173 4.204 1.013 -0.7984 1.3802 0.3110 26965TIP3 OH237468 10.573 6.984 10.765 -0.0118 0.2846 0.0703 26965TIP3 H137469 10.503 6.953 10.822 1.1341 -1.5551 0.5531 26965TIP3 H237470 10.551 6.949 10.679 0.3193 -0.3154 0.2265 26966TIP3 OH237471 9.902 7.528 10.543 -0.1125 0.1391 0.1313 26966TIP3 H137472 9.978 7.476 10.518 -0.2215 0.3236 -0.6195 26966TIP3 H237473 9.938 7.614 10.564 0.0233 -0.1221 1.0020 26967TIP3 OH237474 10.925 11.212 11.822 -0.2107 -0.2070 0.2250 26967TIP3 H137475 10.964 11.165 11.749 0.2867 -0.8628 0.9016 26967TIP3 H237476 10.834 11.226 11.796 -1.0638 -3.6337 0.9647 26968TIP3 OH237477 10.958 7.055 2.902 -0.7233 0.3766 -0.6248 26968TIP3 H137478 10.970 7.080 2.993 -0.7104 -0.7550 -0.2963 26968TIP3 H237479 10.927 7.134 2.858 -2.3348 0.5115 0.6828 26969TIP3 OH237480 1.217 1.464 8.459 -0.7821 0.0962 0.1817 26969TIP3 H137481 1.301 1.419 8.456 -0.8433 -0.0236 0.2638 26969TIP3 H237482 1.234 1.548 8.417 -0.8960 -0.3669 -0.8419 26970TIP3 OH237483 1.502 5.390 0.815 0.1885 0.2622 0.0725 26970TIP3 H137484 1.532 5.480 0.825 -0.6962 0.4689 1.0601 26970TIP3 H237485 1.566 5.338 0.864 0.6810 0.3499 -0.4695 26971TIP3 OH237486 11.776 7.825 11.853 -0.1234 -0.7600 0.3578 26971TIP3 H137487 11.696 7.865 11.819 1.1931 3.4705 1.6172 26971TIP3 H237488 11.768 7.832 11.948 1.1281 -1.6487 0.5559 26972TIP3 OH237489 2.664 9.824 3.143 -0.4737 -0.1858 0.2176 26972TIP3 H137490 2.688 9.756 3.081 0.1238 0.3518 -0.1535 26972TIP3 H237491 2.573 9.847 3.120 -0.8681 -1.2209 0.6957 26973TIP3 OH237492 2.888 2.088 9.589 0.4271 0.6201 -0.2174 26973TIP3 H137493 2.836 2.139 9.526 2.7646 0.3727 -2.4917 26973TIP3 H237494 2.851 2.000 9.584 1.1505 0.3743 -2.0219 26974TIP3 OH237495 10.646 4.784 3.463 0.1452 0.0261 0.2557 26974TIP3 H137496 10.687 4.777 3.550 0.6189 -0.2071 0.0214 26974TIP3 H237497 10.694 4.855 3.420 0.0445 0.0075 0.1122 26975TIP3 OH237498 4.803 0.583 1.596 -0.1126 -0.0665 -0.5347 26975TIP3 H137499 4.741 0.657 1.595 0.8454 0.7874 -2.5866 26975TIP3 H237500 4.747 0.505 1.599 -1.1364 0.6394 2.9142 26976TIP3 OH237501 7.548 5.189 1.966 -0.2288 -0.1999 -0.1649 26976TIP3 H137502 7.607 5.129 1.921 0.7015 0.8897 -0.4399 26976TIP3 H237503 7.538 5.152 2.054 -2.4882 -2.6495 -1.2932 26977TIP3 OH237504 10.765 10.896 9.729 -0.1344 -0.4419 0.7852 26977TIP3 H137505 10.729 10.856 9.650 -1.0424 0.4140 0.7302 26977TIP3 H237506 10.745 10.833 9.798 0.5823 -1.1537 0.3543 26978TIP3 OH237507 5.997 1.450 10.813 0.0119 -0.3240 0.2721 26978TIP3 H137508 6.067 1.434 10.876 -1.1109 -0.0401 1.6422 26978TIP3 H237509 5.919 1.465 10.867 -0.8459 0.6293 -1.1741 26979TIP3 OH237510 1.163 9.053 12.967 -0.4975 0.0835 -0.1686 26979TIP3 H137511 1.189 9.095 12.885 0.3322 -2.2189 -1.2053 26979TIP3 H237512 1.179 8.959 12.951 -1.6114 -0.5799 2.1645 26980TIP3 OH237513 9.071 11.537 11.463 -0.2730 -0.5372 0.2665 26980TIP3 H137514 9.097 11.565 11.375 0.4660 -1.1270 0.2846 26980TIP3 H237515 9.147 11.557 11.518 -0.4147 -0.9342 0.6121 26981TIP3 OH237516 8.917 5.821 1.184 0.4934 0.5131 0.3369 26981TIP3 H137517 8.948 5.852 1.098 -2.5788 -0.6398 -1.3387 26981TIP3 H237518 8.890 5.901 1.229 3.2816 1.2656 0.8296 26982TIP3 OH237519 8.792 4.212 2.687 -0.0068 -0.4127 0.0733 26982TIP3 H137520 8.706 4.181 2.661 0.2720 -0.0389 -1.3627 26982TIP3 H237521 8.831 4.137 2.733 -0.2234 -1.4068 -1.3096 26983TIP3 OH237522 4.790 6.379 10.784 0.0244 -0.0729 0.3923 26983TIP3 H137523 4.747 6.320 10.722 -0.7916 -1.0032 1.7803 26983TIP3 H237524 4.833 6.320 10.847 -0.5327 0.7712 1.6166 26984TIP3 OH237525 8.041 7.039 4.716 0.2312 -0.0025 0.0704 26984TIP3 H137526 8.126 7.031 4.759 0.5260 -0.9495 -0.6483 26984TIP3 H237527 7.982 7.068 4.785 1.3845 2.0877 0.2857 26985TIP3 OH237528 5.060 0.371 12.679 0.2876 0.3608 -0.2221 26985TIP3 H137529 5.066 0.281 12.647 0.0766 -0.6709 2.3921 26985TIP3 H237530 4.968 0.395 12.664 -0.2892 -0.7865 1.1854 26986TIP3 OH237531 5.032 9.178 0.901 0.5755 0.2924 -0.1518 26986TIP3 H137532 4.957 9.151 0.847 0.1380 -1.0192 1.0510 26986TIP3 H237533 5.052 9.266 0.870 -0.2684 -0.0320 -1.7820 26987TIP3 OH237534 3.133 3.188 10.748 0.0675 0.1261 0.0627 26987TIP3 H137535 3.089 3.229 10.673 0.7037 -0.1834 -0.4862 26987TIP3 H237536 3.226 3.200 10.730 0.2342 -0.4670 0.5202 26988TIP3 OH237537 10.253 1.383 5.335 -0.3809 -0.2282 0.4459 26988TIP3 H137538 10.202 1.437 5.274 -1.4981 -0.2604 1.3094 26988TIP3 H237539 10.275 1.305 5.284 0.5863 0.6668 -0.5742 26989TIP3 OH237540 5.107 6.872 0.782 0.6557 0.5546 -0.2045 26989TIP3 H137541 5.058 6.954 0.791 0.4491 0.7249 -2.2240 26989TIP3 H237542 5.049 6.804 0.816 0.1597 1.0675 -0.0155 26990TIP3 OH237543 8.019 0.050 0.150 -0.8699 -0.2817 -0.1400 26990TIP3 H137544 8.031 0.040 0.244 -1.0345 -1.1343 -0.2058 26990TIP3 H237545 8.102 0.018 0.112 0.0639 2.0108 -0.2152 26991TIP3 OH237546 2.290 11.224 9.525 -0.3112 0.2332 0.4585 26991TIP3 H137547 2.295 11.178 9.609 -0.2383 0.2888 0.4852 26991TIP3 H237548 2.288 11.155 9.460 -1.7741 0.1503 0.5689 26992TIP3 OH237549 9.128 9.489 11.046 0.2519 -0.1074 -0.1945 26992TIP3 H137550 9.152 9.430 10.976 0.4260 0.4904 -0.6492 26992TIP3 H237551 9.190 9.471 11.116 -0.0691 -0.8679 -0.0982 26993TIP3 OH237552 3.923 9.426 12.008 0.6838 0.2759 -0.1020 26993TIP3 H137553 3.912 9.333 12.026 3.0707 0.0097 0.3534 26993TIP3 H237554 3.842 9.453 11.966 -0.7928 -1.5774 1.4294 26994TIP3 OH237555 3.653 10.260 9.824 0.6664 0.2065 -0.6503 26994TIP3 H137556 3.606 10.333 9.783 1.5433 0.8573 -0.5287 26994TIP3 H237557 3.602 10.240 9.902 -0.0819 0.0822 -1.1586 26995TIP3 OH237558 4.076 1.701 11.326 0.5321 0.1512 -0.1675 26995TIP3 H137559 4.077 1.756 11.404 -0.4113 -0.8082 0.5498 26995TIP3 H237560 4.113 1.617 11.356 -2.1743 -1.0812 -0.0376 26996TIP3 OH237561 11.745 10.079 1.552 0.3620 0.2439 0.6190 26996TIP3 H137562 11.729 10.056 1.644 -0.8500 0.6494 0.5304 26996TIP3 H237563 11.731 10.174 1.548 -0.8202 0.0568 -0.2108 26997TIP3 OH237564 3.335 8.033 2.230 -0.5296 -0.6590 0.1898 26997TIP3 H137565 3.249 8.068 2.253 -0.4555 0.4435 -1.0773 26997TIP3 H237566 3.384 8.036 2.312 -1.1504 0.4296 0.5519 26998TIP3 OH237567 2.283 0.498 9.990 0.0286 -0.4110 0.8838 26998TIP3 H137568 2.291 0.434 9.919 2.4897 -0.2956 0.9870 26998TIP3 H237569 2.312 0.451 10.068 0.8744 0.5060 1.1418 26999TIP3 OH237570 9.943 9.997 10.912 0.3490 -0.4836 0.2409 26999TIP3 H137571 10.002 9.929 10.944 2.2764 1.1771 0.4220 26999TIP3 H237572 10.000 10.060 10.869 -1.5117 0.4009 -1.0620 27000TIP3 OH237573 0.962 1.827 10.533 0.1574 0.1022 0.1962 27000TIP3 H137574 0.983 1.911 10.573 0.7644 -0.3913 0.9408 27000TIP3 H237575 0.945 1.768 10.606 0.4471 -0.6006 -0.2807 27001TIP3 OH237576 3.371 10.409 12.403 -0.4702 -0.0031 -0.0960 27001TIP3 H137577 3.284 10.380 12.377 -0.4015 -0.5218 0.2415 27001TIP3 H237578 3.426 10.331 12.398 -0.5346 -0.2222 1.9092 27002TIP3 OH237579 0.078 5.525 12.227 0.1816 -0.2962 -0.2086 27002TIP3 H137580 0.005 5.554 12.282 -0.0605 -0.6329 -0.3472 27002TIP3 H237581 0.131 5.470 12.285 0.2038 -0.2394 -0.1741 27003TIP3 OH237582 10.879 4.386 4.426 -0.5445 0.0806 0.2809 27003TIP3 H137583 10.837 4.470 4.448 0.6639 1.1934 -1.4066 27003TIP3 H237584 10.837 4.323 4.484 -2.2306 1.6698 0.9035 27004TIP3 OH237585 5.595 10.296 12.226 0.3272 0.1957 0.2826 27004TIP3 H137586 5.573 10.331 12.312 0.1539 -0.3948 0.4827 27004TIP3 H237587 5.572 10.203 12.231 -0.5429 0.3325 -0.6882 27005TIP3 OH237588 7.327 3.968 1.492 -0.0408 0.5642 -0.3931 27005TIP3 H137589 7.410 4.015 1.481 -0.0584 0.3238 -1.6730 27005TIP3 H237590 7.264 4.037 1.514 0.2456 0.9262 -0.6902 27006TIP3 OH237591 9.164 10.508 4.113 0.7751 0.4302 -0.2159 27006TIP3 H137592 9.240 10.510 4.171 0.9575 -1.2031 -0.3543 27006TIP3 H237593 9.152 10.415 4.092 -1.0663 0.6959 -0.4707 27007TIP3 OH237594 4.982 5.769 8.329 -0.4205 -0.1180 -0.2543 27007TIP3 H137595 4.888 5.757 8.312 -0.8459 1.7408 0.5491 27007TIP3 H237596 4.989 5.767 8.425 0.0585 1.5454 -0.2297 27008TIP3 OH237597 7.969 0.093 10.531 0.1950 0.2262 -0.0971 27008TIP3 H137598 7.883 0.053 10.520 1.2506 -1.9578 -0.8401 27008TIP3 H237599 7.972 0.118 10.624 -1.0082 -0.2115 0.0691 27009TIP3 OH237600 10.445 1.809 3.418 -0.8025 0.6656 -0.3277 27009TIP3 H137601 10.481 1.883 3.370 1.4886 0.1030 0.3990 27009TIP3 H237602 10.520 1.751 3.432 -1.4317 0.4917 3.3093 27010TIP3 OH237603 4.561 11.629 3.102 -0.0117 -0.1661 -0.4257 27010TIP3 H137604 4.491 11.692 3.117 1.3014 1.2303 0.2150 27010TIP3 H237605 4.522 11.560 3.049 -2.2640 -0.2635 1.2446 27011TIP3 OH237606 5.088 11.596 4.424 0.0612 -0.0574 0.3164 27011TIP3 H137607 5.085 11.511 4.467 1.0611 -0.4198 -0.3035 27011TIP3 H237608 5.011 11.643 4.459 -0.2726 -1.0497 0.9664 27012TIP3 OH237609 10.049 3.305 9.662 0.6803 -0.0388 0.0413 27012TIP3 H137610 10.054 3.335 9.752 3.3156 -2.7818 0.9835 27012TIP3 H237611 10.112 3.358 9.614 0.7287 0.1068 0.2683 27013TIP3 OH237612 9.801 4.575 10.444 0.6374 -0.2603 0.3124 27013TIP3 H137613 9.854 4.645 10.406 0.2509 0.8227 1.6482 27013TIP3 H237614 9.864 4.520 10.491 0.5940 1.5564 2.6985 27014TIP3 OH237615 5.043 11.168 11.733 -0.0564 -0.0357 0.6548 27014TIP3 H137616 5.024 11.076 11.714 1.6641 -0.2027 -0.5002 27014TIP3 H237617 4.995 11.217 11.666 0.0623 -0.1592 0.4813 27015TIP3 OH237618 5.401 5.206 3.978 -0.3179 0.4768 -0.0871 27015TIP3 H137619 5.331 5.258 3.938 -1.0045 -1.1550 -1.1175 27015TIP3 H237620 5.402 5.125 3.927 1.4567 -0.0798 0.7556 27016TIP3 OH237621 1.709 9.887 12.583 0.0186 0.0701 -0.0610 27016TIP3 H137622 1.675 9.914 12.498 -0.0901 -1.4804 -0.5277 27016TIP3 H237623 1.637 9.903 12.644 0.4879 2.3090 0.0022 27017TIP3 OH237624 2.535 2.113 1.663 0.3100 0.5446 -0.3456 27017TIP3 H137625 2.620 2.132 1.624 1.1572 -1.6631 0.2813 27017TIP3 H237626 2.499 2.043 1.609 0.1107 -0.4072 0.9820 27018TIP3 OH237627 6.620 8.680 8.826 0.7397 -0.1027 -0.3876 27018TIP3 H137628 6.537 8.722 8.803 0.6959 -1.0665 -2.1674 27018TIP3 H237629 6.684 8.720 8.768 0.9291 -1.5126 -1.1832 27019TIP3 OH237630 4.924 2.200 10.208 0.1599 0.0837 0.3761 27019TIP3 H137631 4.898 2.266 10.272 -0.1632 -0.4614 0.8123 27019TIP3 H237632 4.844 2.152 10.188 0.2787 0.1746 -0.3615 27020TIP3 OH237633 10.715 9.900 3.667 -0.0127 -0.5883 0.8776 27020TIP3 H137634 10.770 9.961 3.718 -1.0518 -1.0437 2.6181 27020TIP3 H237635 10.771 9.824 3.653 0.7001 0.0339 0.2267 27021TIP3 OH237636 11.612 10.964 1.342 0.3639 -0.4889 0.0770 27021TIP3 H137637 11.613 10.883 1.291 -0.1574 -0.5306 0.1255 27021TIP3 H237638 11.530 10.961 1.391 -0.0318 0.4261 -0.5013 27022TIP3 OH237639 4.485 1.966 1.830 -0.3852 -0.1250 -0.2695 27022TIP3 H137640 4.484 2.061 1.841 -1.2224 0.0950 -1.8758 27022TIP3 H237641 4.549 1.951 1.760 -0.2546 -0.7427 -0.0223 27023TIP3 OH237642 9.464 6.596 12.911 0.8313 -0.3253 0.3549 27023TIP3 H137643 9.534 6.661 12.904 1.2347 -0.8013 -0.0848 27023TIP3 H237644 9.432 6.605 13.001 0.1230 1.2598 -0.0179 27024TIP3 OH237645 1.702 8.066 1.011 0.5669 0.1893 -0.4036 27024TIP3 H137646 1.792 8.082 1.039 0.6987 -2.4411 0.9318 27024TIP3 H237647 1.710 8.031 0.923 0.7141 1.1569 -0.7912 27025TIP3 OH237648 4.244 0.862 2.859 -0.0515 0.3622 -0.5489 27025TIP3 H137649 4.237 0.914 2.779 0.0548 -0.6118 -1.2059 27025TIP3 H237650 4.331 0.882 2.894 -0.5613 1.7414 0.0263 27026TIP3 OH237651 11.218 3.763 2.018 -0.3024 -0.1069 0.2597 27026TIP3 H137652 11.263 3.801 2.093 -0.6711 0.4628 0.1945 27026TIP3 H237653 11.265 3.681 2.001 -1.0122 -0.8968 1.9079 27027TIP3 OH237654 1.454 11.615 10.405 0.1946 -0.1716 0.0541 27027TIP3 H137655 1.474 11.571 10.487 1.1959 0.0131 -0.0670 27027TIP3 H237656 1.393 11.685 10.428 0.3478 -0.2215 0.6123 27028TIP3 OH237657 4.135 8.379 0.208 -0.4076 -0.2692 0.2480 27028TIP3 H137658 4.191 8.302 0.198 -2.0075 -1.4884 0.1242 27028TIP3 H237659 4.154 8.432 0.131 1.2857 -0.1218 0.7255 27029TIP3 OH237660 8.197 8.110 12.330 -0.4653 0.2012 0.5415 27029TIP3 H137661 8.210 8.093 12.423 -0.5107 3.5304 1.2692 27029TIP3 H237662 8.280 8.148 12.301 -0.3172 -1.1351 -0.9404 27030TIP3 OH237663 11.403 3.548 2.059 0.2226 0.2218 -0.1821 27030TIP3 H137664 11.416 3.515 2.148 -1.4148 0.1679 0.0654 27030TIP3 H237665 11.338 3.488 2.021 -0.1658 1.0968 -0.9253 27031TIP3 OH237666 4.578 9.526 1.005 -0.3368 -0.0477 -0.5650 27031TIP3 H137667 4.642 9.455 1.005 1.2665 1.3193 0.6948 27031TIP3 H237668 4.562 9.544 1.098 0.5301 2.2737 -0.8083 27032TIP3 OH237669 11.386 9.410 9.058 -0.8667 -0.2845 0.2855 27032TIP3 H137670 11.437 9.483 9.022 0.1560 -0.9846 0.2723 27032TIP3 H237671 11.362 9.358 8.981 1.7481 -2.0581 0.5169 27033TIP3 OH237672 4.318 7.521 8.905 0.8162 -0.6182 -1.2602 27033TIP3 H137673 4.231 7.502 8.871 1.1633 -2.4729 -1.1916 27033TIP3 H237674 4.377 7.506 8.831 1.3716 -2.6271 -0.4659 27034TIP3 OH237675 0.509 0.906 9.105 0.2459 0.4515 0.3106 27034TIP3 H137676 0.498 0.816 9.076 -0.7113 0.2984 1.0831 27034TIP3 H237677 0.436 0.954 9.065 1.1822 1.0563 -0.7200 27035TIP3 OH237678 6.632 9.068 3.380 0.2594 -0.6937 0.1224 27035TIP3 H137679 6.686 9.009 3.327 0.0498 -0.7570 -0.0232 27035TIP3 H237680 6.692 9.104 3.445 0.7648 0.2196 -0.8301 27036TIP3 OH237681 3.579 6.804 3.124 -0.7861 0.5632 0.0861 27036TIP3 H137682 3.650 6.755 3.166 -1.1144 -0.2712 -0.3165 27036TIP3 H237683 3.623 6.859 3.060 -0.3458 1.3502 1.0277 27037TIP3 OH237684 1.076 5.129 12.625 0.1622 -0.4315 0.5916 27037TIP3 H137685 1.156 5.119 12.573 0.9018 -0.6487 1.7433 27037TIP3 H237686 1.009 5.085 12.574 0.4339 1.0218 -1.1303 27038TIP3 OH237687 6.105 2.244 10.246 -0.0071 0.0877 -0.0953 27038TIP3 H137688 6.157 2.220 10.169 0.1037 -0.0787 0.0302 27038TIP3 H237689 6.016 2.257 10.212 -0.1671 -0.9488 -0.0996 27039TIP3 OH237690 2.253 9.297 12.200 0.0812 0.0238 0.2943 27039TIP3 H137691 2.265 9.301 12.105 0.1091 -0.4581 0.2730 27039TIP3 H237692 2.179 9.237 12.212 -0.5880 0.8736 0.5350 27040TIP3 OH237693 10.402 4.979 11.990 0.2777 0.2455 1.3098 27040TIP3 H137694 10.470 4.987 12.056 0.7994 -0.5458 0.8858 27040TIP3 H237695 10.387 5.068 11.960 2.1401 0.3089 0.4140 27041TIP3 OH237696 10.584 10.929 4.313 0.1518 -0.3131 -0.2773 27041TIP3 H137697 10.530 10.889 4.245 0.0080 -1.0784 0.2765 27041TIP3 H237698 10.521 10.956 4.380 0.2684 0.6581 -0.5365 27042TIP3 OH237699 6.099 5.798 9.162 0.5376 -0.4495 0.2018 27042TIP3 H137700 6.174 5.805 9.102 1.0462 -0.6301 0.8012 27042TIP3 H237701 6.125 5.730 9.223 -1.0686 -2.1320 -0.9054 27043TIP3 OH237702 2.294 10.027 11.195 -0.1319 0.1799 0.2423 27043TIP3 H137703 2.358 10.048 11.127 -1.4382 -0.4469 -1.2582 27043TIP3 H237704 2.347 10.007 11.272 1.4444 0.2718 -0.7613 27044TIP3 OH237705 10.368 3.130 9.852 -0.0448 -0.1003 -0.0875 27044TIP3 H137706 10.357 3.142 9.758 -0.9894 0.4439 0.0769 27044TIP3 H237707 10.338 3.041 9.870 1.4608 -0.7160 -0.4853 27045TIP3 OH237708 2.849 3.505 10.191 -0.2899 -0.5900 -0.0987 27045TIP3 H137709 2.776 3.465 10.145 -0.4843 0.9604 -1.2268 27045TIP3 H237710 2.813 3.533 10.275 -2.2390 3.6429 -2.0555 27046TIP3 OH237711 7.331 0.867 3.114 -0.0545 -0.0742 0.1702 27046TIP3 H137712 7.371 0.917 3.185 0.6690 -1.2174 0.6124 27046TIP3 H237713 7.400 0.858 3.049 -1.1160 2.1434 -1.3785 27047TIP3 OH237714 1.055 3.758 9.224 -0.1376 -0.1473 -0.4858 27047TIP3 H137715 1.016 3.751 9.137 2.1959 0.3349 -1.6562 27047TIP3 H237716 1.142 3.719 9.213 0.3340 0.2633 1.5517 27048TIP3 OH237717 6.936 11.198 2.200 -0.0068 -0.3446 0.3378 27048TIP3 H137718 6.940 11.291 2.222 -0.7725 -0.1576 -0.2357 27048TIP3 H237719 6.920 11.197 2.105 -1.4485 -1.0229 0.5585 27049TIP3 OH237720 9.990 1.285 12.177 0.1328 -0.5844 -0.7834 27049TIP3 H137721 9.940 1.204 12.173 0.5441 -1.0325 1.5826 27049TIP3 H237722 9.938 1.344 12.231 1.8084 -0.8997 1.3376 27050TIP3 OH237723 9.373 6.095 8.634 0.6212 0.2038 -0.0893 27050TIP3 H137724 9.436 6.133 8.573 0.9958 -0.5814 -0.2090 27050TIP3 H237725 9.328 6.028 8.582 1.6952 -1.2321 0.7770 27051TIP3 OH237726 6.850 1.401 9.641 -0.2389 -0.4182 0.3706 27051TIP3 H137727 6.923 1.344 9.664 -0.1502 -0.0427 1.0536 27051TIP3 H237728 6.803 1.354 9.571 0.3105 -0.9298 0.3387 27052TIP3 OH237729 0.197 0.286 10.664 0.3416 0.1936 0.4599 27052TIP3 H137730 0.216 0.362 10.719 -1.3485 -0.5787 2.2585 27052TIP3 H237731 0.133 0.318 10.600 -0.6880 0.2202 1.4797 27053TIP3 OH237732 3.215 8.143 2.989 -0.2285 -0.7847 -1.3203 27053TIP3 H137733 3.120 8.155 2.991 -0.1811 -0.1443 2.1039 27053TIP3 H237734 3.251 8.230 3.003 0.7396 -1.4282 0.4875 27054TIP3 OH237735 8.996 2.080 8.870 0.1303 -0.5197 0.1008 27054TIP3 H137736 9.018 2.018 8.800 0.1605 -0.3156 -0.0698 27054TIP3 H237737 8.922 2.130 8.836 0.6959 0.1669 -0.1360 27055TIP3 OH237738 10.352 2.765 10.459 -0.5320 0.1671 -0.3284 27055TIP3 H137739 10.407 2.712 10.401 1.4161 0.6640 0.9760 27055TIP3 H237740 10.387 2.750 10.547 -1.5271 1.6804 0.3811 27056TIP3 OH237741 1.590 0.464 12.668 -0.3014 -0.2708 -0.0379 27056TIP3 H137742 1.499 0.492 12.672 -0.1092 0.5307 -0.8920 27056TIP3 H237743 1.629 0.499 12.749 -0.3655 0.8876 -0.4875 27057TIP3 OH237744 2.004 3.853 9.172 0.2346 -0.1602 0.1076 27057TIP3 H137745 2.003 3.766 9.132 -1.2266 0.5372 -1.5042 27057TIP3 H237746 2.082 3.895 9.137 1.3911 -1.0549 1.5199 27058TIP3 OH237747 7.454 5.034 10.953 0.5997 0.1006 -0.3293 27058TIP3 H137748 7.417 5.117 10.925 -0.0222 0.1859 0.6826 27058TIP3 H237749 7.381 4.972 10.949 0.8233 -0.1793 -0.1814 27059TIP3 OH237750 4.027 4.232 3.686 -0.2633 -0.3439 -0.5989 27059TIP3 H137751 4.075 4.168 3.633 -0.7350 0.6581 -2.3381 27059TIP3 H237752 4.093 4.270 3.744 0.6511 -0.3355 -1.6210 27060TIP3 OH237753 1.655 5.926 8.947 0.1577 -0.2150 -0.0380 27060TIP3 H137754 1.748 5.936 8.925 0.5900 -2.1557 0.7192 27060TIP3 H237755 1.654 5.876 9.029 -1.5522 0.3035 0.2986 27061TIP3 OH237756 4.034 0.808 3.832 0.1151 0.0974 0.3473 27061TIP3 H137757 4.042 0.746 3.759 0.3433 0.2646 0.2270 27061TIP3 H237758 3.985 0.881 3.796 1.0957 0.6321 0.0570 27062TIP3 OH237759 9.960 8.504 3.378 0.0192 -0.4198 0.1314 27062TIP3 H137760 9.936 8.575 3.318 0.8489 -1.5850 -1.6454 27062TIP3 H237761 9.880 8.453 3.387 -0.4883 0.4978 1.1567 27063TIP3 OH237762 2.806 7.889 9.947 -0.4774 -0.6294 0.3722 27063TIP3 H137763 2.877 7.858 9.890 -1.6365 -1.1902 -0.8149 27063TIP3 H237764 2.827 7.854 10.033 0.9392 -0.3726 0.1568 27064TIP3 OH237765 7.025 3.650 11.715 -0.3808 0.5245 -0.4431 27064TIP3 H137766 7.063 3.618 11.633 1.9772 3.0782 -0.4996 27064TIP3 H237767 7.003 3.571 11.764 2.3020 -1.1858 -1.7295 27065TIP3 OH237768 8.064 3.495 12.479 -0.5116 0.0622 0.1484 27065TIP3 H137769 8.116 3.484 12.558 -0.5675 -0.1264 0.1575 27065TIP3 H237770 7.973 3.488 12.508 -0.5277 -0.1619 0.0425 27066TIP3 OH237771 2.418 3.091 10.807 -0.1904 -0.1946 0.3508 27066TIP3 H137772 2.358 3.113 10.879 0.7995 0.8019 0.9126 27066TIP3 H237773 2.369 3.113 10.728 -1.3368 -1.3953 0.6864 27067TIP3 OH237774 4.454 3.172 8.625 -0.3443 -0.2190 0.2813 27067TIP3 H137775 4.539 3.135 8.649 -0.9628 -0.4199 2.3366 27067TIP3 H237776 4.433 3.232 8.696 -1.9305 -0.1906 -0.1692 27068TIP3 OH237777 1.936 7.282 8.226 0.1039 0.5956 -0.1466 27068TIP3 H137778 1.936 7.186 8.219 -0.2822 0.3788 2.0766 27068TIP3 H237779 2.017 7.309 8.184 0.5868 -0.7622 -0.1437 27069TIP3 OH237780 7.289 10.559 1.565 0.3266 0.3602 0.4730 27069TIP3 H137781 7.381 10.546 1.587 0.1896 -0.2758 0.6888 27069TIP3 H237782 7.241 10.517 1.637 -0.1325 0.9436 0.5122 27070TIP3 OH237783 6.708 3.340 0.971 -0.0049 0.0416 0.7953 27070TIP3 H137784 6.677 3.297 0.891 -0.7225 -1.8027 2.0104 27070TIP3 H237785 6.791 3.380 0.946 -0.3550 -0.2410 -0.9332 27071TIP3 OH237786 6.806 4.249 10.353 0.2051 -0.0021 -0.4198 27071TIP3 H137787 6.888 4.200 10.366 0.4863 0.3121 -0.9787 27071TIP3 H237788 6.834 4.333 10.318 -0.3329 0.2821 -0.1837 27072TIP3 OH237789 8.576 5.094 12.782 0.0008 -0.3598 0.5672 27072TIP3 H137790 8.651 5.048 12.745 -0.7139 -0.4297 -0.8356 27072TIP3 H237791 8.559 5.049 12.865 0.8941 -0.9652 0.4391 27073TIP3 OH237792 9.281 2.947 11.615 0.0059 -0.3523 0.2366 27073TIP3 H137793 9.361 2.945 11.669 -0.2983 1.7099 0.8362 27073TIP3 H237794 9.272 3.038 11.588 -1.3456 -0.8382 -1.0913 27074TIP3 OH237795 2.388 10.850 2.391 -0.9682 -0.0931 -0.5321 27074TIP3 H137796 2.362 10.941 2.403 -1.1670 -0.3716 1.3178 27074TIP3 H237797 2.472 10.842 2.436 -0.7345 -0.7369 -1.0521 27075TIP3 OH237798 5.457 8.379 10.995 0.3488 0.4364 -0.1488 27075TIP3 H137799 5.496 8.329 10.923 1.3839 1.3465 -0.2458 27075TIP3 H237800 5.405 8.447 10.951 -0.1124 0.1631 -0.0265 27076TIP3 OH237801 2.059 10.665 9.695 0.1014 0.1527 0.2658 27076TIP3 H137802 2.153 10.682 9.686 0.0798 0.2827 0.2751 27076TIP3 H237803 2.051 10.613 9.774 0.0911 0.8220 0.7112 27077TIP3 OH237804 3.805 3.443 9.366 0.0226 -0.0231 -0.5098 27077TIP3 H137805 3.819 3.528 9.324 -0.1542 -0.3052 -1.1607 27077TIP3 H237806 3.739 3.460 9.433 -1.2003 0.0659 -1.6839 27078TIP3 OH237807 9.405 1.369 11.190 -0.5481 -0.3826 -0.1016 27078TIP3 H137808 9.427 1.276 11.198 0.8581 -0.0419 0.3425 27078TIP3 H237809 9.420 1.388 11.097 1.9126 -0.0164 0.2874 27079TIP3 OH237810 5.438 5.330 4.938 -0.2112 -0.1278 0.2611 27079TIP3 H137811 5.513 5.320 4.879 1.0385 -0.1520 1.8151 27079TIP3 H237812 5.454 5.412 4.984 -1.9049 0.6264 -0.4015 27080TIP3 OH237813 4.253 7.243 0.584 -0.5274 -0.2990 -0.1586 27080TIP3 H137814 4.185 7.218 0.522 -0.2286 0.4803 -0.8196 27080TIP3 H237815 4.252 7.175 0.651 -1.2109 -0.8669 -0.7451 27081TIP3 OH237816 5.731 2.049 7.868 0.0278 -0.9092 -0.1996 27081TIP3 H137817 5.721 1.963 7.908 -0.8388 -0.2082 1.1531 27081TIP3 H237818 5.820 2.076 7.891 0.8983 -2.0419 -1.9490 27082TIP3 OH237819 10.495 9.701 0.553 -0.6404 -0.0893 0.2683 27082TIP3 H137820 10.471 9.623 0.503 -1.5573 -0.4836 1.2769 27082TIP3 H237821 10.419 9.759 0.547 0.8073 1.7677 -2.3003 27083TIP3 OH237822 7.009 0.496 3.107 0.2682 -0.6185 0.0819 27083TIP3 H137823 7.034 0.440 3.181 -1.1655 -1.1327 0.2179 27083TIP3 H237824 7.083 0.490 3.046 0.8346 -1.3770 0.8168 27084TIP3 OH237825 11.288 10.853 11.986 -0.4278 0.1438 -0.2161 27084TIP3 H137826 11.198 10.870 12.011 -0.5489 -0.4277 -0.2494 27084TIP3 H237827 11.308 10.766 12.022 0.8857 1.2334 1.8898 27085TIP3 OH237828 2.363 10.383 12.393 0.2556 -0.4420 0.1854 27085TIP3 H137829 2.312 10.433 12.456 0.5491 -1.1068 0.9643 27085TIP3 H237830 2.298 10.332 12.344 -0.1389 1.2932 -1.2168 27086TIP3 OH237831 0.648 3.435 0.592 -0.2991 0.4593 -0.1632 27086TIP3 H137832 0.655 3.521 0.634 0.5491 -0.0374 0.7517 27086TIP3 H237833 0.691 3.375 0.653 -1.3648 -0.7097 -0.5209 27087TIP3 OH237834 9.545 7.472 1.246 0.0713 0.0728 0.8929 27087TIP3 H137835 9.633 7.435 1.252 0.6840 1.6469 2.0802 27087TIP3 H237836 9.555 7.550 1.192 -0.4479 0.6871 1.6771 27088TIP3 OH237837 7.940 8.347 10.081 0.4338 0.4484 0.0244 27088TIP3 H137838 7.891 8.425 10.109 -0.8168 -0.0673 -0.6593 27088TIP3 H237839 7.885 8.273 10.107 1.5074 -0.2123 0.4647 27089TIP3 OH237840 8.467 8.095 2.454 -0.2181 0.2951 -0.1293 27089TIP3 H137841 8.429 8.144 2.527 0.1175 0.7488 -0.2615 27089TIP3 H237842 8.391 8.063 2.405 -0.4399 1.1726 -0.3707 27090TIP3 OH237843 7.661 6.208 3.315 -0.1492 0.5432 0.1469 27090TIP3 H137844 7.665 6.135 3.378 0.5595 0.6397 0.2180 27090TIP3 H237845 7.742 6.257 3.330 -0.4071 1.0893 -0.2182 27091TIP3 OH237846 8.618 3.364 11.468 0.2853 1.3656 -0.3542 27091TIP3 H137847 8.526 3.341 11.456 -0.1624 3.1768 -0.7583 27091TIP3 H237848 8.664 3.280 11.475 -1.4789 0.4409 0.5703 27092TIP3 OH237849 2.133 4.691 12.460 0.2998 0.6241 -0.0146 27092TIP3 H137850 2.174 4.694 12.374 -0.3635 0.7489 -0.3345 27092TIP3 H237851 2.204 4.670 12.520 0.2655 -2.5994 -0.9421 27093TIP3 OH237852 10.329 5.689 8.618 -0.1314 0.3487 0.0761 27093TIP3 H137853 10.406 5.671 8.564 0.2150 0.3289 0.5747 27093TIP3 H237854 10.255 5.662 8.563 0.2392 -0.0547 -0.2354 27094TIP3 OH237855 3.388 2.696 1.861 -0.0410 -0.2260 0.2186 27094TIP3 H137856 3.297 2.666 1.852 0.0744 -1.3155 2.0837 27094TIP3 H237857 3.388 2.785 1.826 -1.5187 -0.6655 -1.0211 27095TIP3 OH237858 7.358 0.313 10.018 0.3956 -0.3729 0.0527 27095TIP3 H137859 7.265 0.335 10.025 0.7267 1.2972 -0.3569 27095TIP3 H237860 7.359 0.225 9.979 -1.0099 -1.1582 1.6333 27096TIP3 OH237861 0.238 3.348 0.006 0.1589 0.0182 -0.3406 27096TIP3 H137862 0.296 3.403 -0.046 0.9993 0.5321 1.0826 27096TIP3 H237863 0.293 3.314 0.076 -1.2267 0.5323 1.0701 27097TIP3 OH237864 6.431 10.952 9.881 0.3559 -0.0763 -0.0475 27097TIP3 H137865 6.462 11.040 9.902 1.6707 -0.1942 -1.3586 27097TIP3 H237866 6.337 10.955 9.901 0.5393 1.3336 0.7784 27098TIP3 OH237867 7.568 10.443 9.625 -0.4490 0.1081 0.0995 27098TIP3 H137868 7.589 10.509 9.691 -1.2759 0.2036 0.2772 27098TIP3 H237869 7.537 10.368 9.675 0.1598 -0.2964 -0.1202 27099TIP3 OH237870 1.351 6.253 3.418 0.3027 0.5443 0.2976 27099TIP3 H137871 1.419 6.281 3.479 1.4141 0.1710 -0.7252 27099TIP3 H237872 1.379 6.288 3.334 -1.5094 1.5537 0.0697 27100TIP3 OH237873 5.550 8.100 10.614 -0.4502 -0.6985 -0.0253 27100TIP3 H137874 5.562 8.009 10.641 2.9381 -0.6921 -1.0748 27100TIP3 H237875 5.601 8.151 10.677 0.8210 0.0484 -1.5676 27101TIP3 OH237876 0.571 9.910 5.104 -0.6488 -0.3895 -0.4433 27101TIP3 H137877 0.646 9.889 5.048 -0.0757 -1.1308 0.5730 27101TIP3 H237878 0.608 9.964 5.174 -1.2007 -0.1682 -0.3154 27102TIP3 OH237879 7.674 4.558 10.325 0.3141 -0.4231 -0.0294 27102TIP3 H137880 7.732 4.633 10.308 -0.7987 0.5410 0.3394 27102TIP3 H237881 7.671 4.511 10.242 1.8375 -0.6582 0.0135 27103TIP3 OH237882 6.348 0.551 2.603 -0.1942 -0.3543 -0.4399 27103TIP3 H137883 6.366 0.477 2.662 -0.8165 0.0470 0.2715 27103TIP3 H237884 6.396 0.625 2.642 1.0193 -0.5174 -1.5431 27104TIP3 OH237885 2.699 9.799 1.925 -0.4936 0.4113 -0.1877 27104TIP3 H137886 2.749 9.765 1.999 2.7427 1.2475 -1.8184 27104TIP3 H237887 2.716 9.738 1.854 -0.5373 1.5562 -1.2160 27105TIP3 OH237888 11.307 0.086 0.294 -0.5170 0.3809 0.4289 27105TIP3 H137889 11.357 0.005 0.289 1.2923 1.4252 0.7744 27105TIP3 H237890 11.238 0.068 0.357 -0.9687 -1.2792 -0.4761 27106TIP3 OH237891 8.439 0.790 10.553 0.7385 -0.0489 0.2533 27106TIP3 H137892 8.474 0.705 10.580 -0.3211 -0.2848 0.9636 27106TIP3 H237893 8.454 0.847 10.628 -0.0940 -0.0767 0.4492 27107TIP3 OH237894 9.614 10.271 3.226 -0.0073 0.0493 -0.3814 27107TIP3 H137895 9.600 10.176 3.226 -0.9242 0.1609 -1.4369 27107TIP3 H237896 9.647 10.290 3.314 -1.3070 -1.0573 0.4012 27108TIP3 OH237897 0.376 2.624 11.009 0.5054 0.0378 -0.0302 27108TIP3 H137898 0.337 2.638 10.923 -0.0676 -0.7617 0.0931 27108TIP3 H237899 0.457 2.676 11.007 -0.0507 0.9005 -0.6490 27109TIP3 OH237900 7.612 1.100 0.231 -0.2792 0.2655 0.4796 27109TIP3 H137901 7.582 1.188 0.208 -0.4212 -0.1890 -1.1832 27109TIP3 H237902 7.708 1.104 0.222 -0.2251 0.4275 1.0902 27110TIP3 OH237903 1.838 0.173 9.714 -0.3210 0.1614 -0.6656 27110TIP3 H137904 1.850 0.195 9.621 -0.7734 1.9679 -0.3376 27110TIP3 H237905 1.822 0.257 9.756 1.6276 -0.3919 1.3659 27111TIP3 OH237906 1.843 5.946 12.248 -0.5784 -0.4141 -0.3799 27111TIP3 H137907 1.819 5.982 12.333 -1.8538 -0.9503 -0.4863 27111TIP3 H237908 1.833 5.851 12.259 -0.9710 -0.4739 -1.1776 27112TIP3 OH237909 6.217 5.639 8.927 0.4934 0.2518 0.1444 27112TIP3 H137910 6.125 5.630 8.953 0.9220 -2.0307 1.1158 27112TIP3 H237911 6.218 5.618 8.834 -0.0854 1.3536 -0.1277 27113TIP3 OH237912 10.833 6.444 10.187 -0.1593 0.2983 -0.1982 27113TIP3 H137913 10.857 6.455 10.279 0.0231 2.5221 -0.4456 27113TIP3 H237914 10.848 6.351 10.169 1.0842 0.0851 1.6482 27114TIP3 OH237915 7.525 1.514 10.519 -0.0323 -0.5745 -0.0881 27114TIP3 H137916 7.572 1.544 10.597 1.6480 1.1226 -1.6484 27114TIP3 H237917 7.531 1.418 10.522 -0.7663 -0.5984 2.2561 27115TIP3 OH237918 7.972 0.037 12.842 -0.0905 -0.2016 -0.2508 27115TIP3 H137919 7.933 -0.005 12.919 -2.3163 0.7999 -0.7438 27115TIP3 H237920 7.959 -0.027 12.772 0.9384 -0.6600 -0.0340 27116TIP3 OH237921 9.790 1.938 12.328 -0.3513 -0.8359 0.3441 27116TIP3 H137922 9.867 1.983 12.361 0.3098 0.3811 -2.5426 27116TIP3 H237923 9.716 1.988 12.362 0.3493 2.5672 -2.5147 27117TIP3 OH237924 0.825 5.153 2.999 -0.1402 -0.1787 -0.3039 27117TIP3 H137925 0.840 5.226 3.059 -1.2629 0.8434 -1.2286 27117TIP3 H237926 0.911 5.111 2.990 0.7916 1.7239 -0.6738 27118TIP3 OH237927 10.791 0.207 9.258 0.6825 1.0740 0.5607 27118TIP3 H137928 10.773 0.130 9.312 1.0626 1.1054 0.7370 27118TIP3 H237929 10.798 0.279 9.320 -0.8707 1.4844 0.3045 27119TIP3 OH237930 11.269 8.634 2.572 -0.4953 -0.4237 -0.2294 27119TIP3 H137931 11.234 8.721 2.553 0.8014 0.4464 1.1185 27119TIP3 H237932 11.302 8.602 2.488 -2.7852 -0.5140 -1.1600 27120TIP3 OH237933 0.357 10.103 1.163 -0.3693 -0.2085 0.5226 27120TIP3 H137934 0.329 10.128 1.251 -0.6323 2.9635 -0.3602 27120TIP3 H237935 0.277 10.106 1.110 0.3284 1.6683 -0.5210 27121TIP3 OH237936 2.851 3.540 9.348 0.6608 0.7089 -0.0867 27121TIP3 H137937 2.937 3.518 9.383 1.0228 0.1786 -1.2262 27121TIP3 H237938 2.791 3.529 9.421 1.4274 0.0461 0.4618 27122TIP3 OH237939 9.181 5.782 3.878 0.1468 -0.2060 0.2604 27122TIP3 H137940 9.259 5.740 3.915 -0.4435 -1.2969 0.3070 27122TIP3 H237941 9.126 5.801 3.954 -0.2306 -0.6986 0.1126 27123TIP3 OH237942 4.828 0.669 1.899 -0.2736 0.5509 0.0530 27123TIP3 H137943 4.776 0.619 1.961 -0.0421 1.8837 1.3893 27123TIP3 H237944 4.872 0.603 1.845 -1.8973 -0.6079 0.0925 27124TIP3 OH237945 9.771 6.468 1.526 0.2096 -0.6318 0.3075 27124TIP3 H137946 9.778 6.474 1.621 0.2719 -0.8579 0.3153 27124TIP3 H237947 9.855 6.433 1.497 0.1759 -0.6034 0.1711 27125TIP3 OH237948 4.176 1.973 10.441 -0.1530 0.0026 -0.7941 27125TIP3 H137949 4.208 2.017 10.520 -1.5305 -1.0052 0.4091 27125TIP3 H237950 4.081 1.983 10.446 -0.3876 -1.6377 -1.3552 27126TIP3 OH237951 8.324 11.496 2.778 -0.6013 -0.3005 -0.3930 27126TIP3 H137952 8.239 11.473 2.816 -0.4733 1.0650 0.7854 27126TIP3 H237953 8.322 11.457 2.690 -1.3998 -2.4735 0.5211 27127TIP3 OH237954 2.834 2.906 7.733 -0.7887 0.4240 -0.1807 27127TIP3 H137955 2.738 2.909 7.735 -0.8529 0.6986 3.9294 27127TIP3 H237956 2.855 2.814 7.723 -1.5713 0.0643 1.2693 27128TIP3 OH237957 7.604 7.784 3.489 0.2329 0.4057 -0.2074 27128TIP3 H137958 7.611 7.790 3.585 0.2793 0.2389 -0.1992 27128TIP3 H237959 7.586 7.691 3.473 2.3598 -0.0176 -0.4752 27129TIP3 OH237960 1.656 1.351 10.255 -0.1483 -0.3471 0.5658 27129TIP3 H137961 1.664 1.274 10.311 1.3988 -0.5319 0.1348 27129TIP3 H237962 1.631 1.422 10.314 -0.0872 -0.8669 1.2236 27130TIP3 OH237963 9.997 0.696 9.922 0.0729 -0.2123 0.1634 27130TIP3 H137964 9.977 0.644 9.844 -2.4561 0.1243 0.4737 27130TIP3 H237965 9.911 0.711 9.962 1.0554 1.6727 1.7017 27131TIP3 OH237966 7.240 8.618 1.555 -0.1639 0.7803 -0.0977 27131TIP3 H137967 7.162 8.595 1.505 0.5277 -2.2715 0.0229 27131TIP3 H237968 7.252 8.545 1.615 2.3883 1.5025 0.4025 27132TIP3 OH237969 2.290 10.758 12.246 0.0054 -0.1644 -0.4779 27132TIP3 H137970 2.212 10.711 12.217 0.7513 -1.8188 0.0471 27132TIP3 H237971 2.356 10.739 12.179 0.4247 -0.1910 -0.0648 27133TIP3 OH237972 1.994 2.207 3.250 -0.4433 -0.0253 0.1097 27133TIP3 H137973 2.045 2.239 3.175 2.2083 -3.0936 0.3648 27133TIP3 H237974 1.986 2.113 3.235 -1.1654 -0.4963 2.9357 27134TIP3 OH237975 7.128 5.994 12.796 -0.1119 0.4068 -0.5414 27134TIP3 H137976 7.089 5.930 12.854 -0.6978 1.4983 0.3190 27134TIP3 H237977 7.134 5.950 12.711 -1.2688 -0.4972 -0.1787 27135TIP3 OH237978 8.052 1.450 11.180 -0.1060 -0.3413 0.1918 27135TIP3 H137979 7.962 1.441 11.212 -0.4675 -0.5054 -0.8322 27135TIP3 H237980 8.087 1.361 11.181 -0.7680 -0.6721 -1.6478 27136TIP3 OH237981 2.980 7.261 7.998 -0.3617 -0.5825 0.5118 27136TIP3 H137982 3.051 7.291 7.941 -0.4559 -1.3942 -0.0658 27136TIP3 H237983 2.920 7.336 8.004 -1.3507 -1.0448 -2.1075 27137TIP3 OH237984 5.759 0.335 2.332 -0.0347 0.2344 0.3778 27137TIP3 H137985 5.761 0.431 2.332 -0.5099 0.2482 -0.2160 27137TIP3 H237986 5.675 0.312 2.293 0.7057 -0.4369 -0.9001 27138TIP3 OH237987 9.005 10.374 8.504 0.3161 0.1695 0.2627 27138TIP3 H137988 9.035 10.297 8.456 -1.1946 1.0232 -2.1955 27138TIP3 H237989 8.935 10.341 8.560 1.6135 -0.7032 1.4516 27139TIP3 OH237990 9.965 6.031 1.022 0.1758 0.0047 -0.1129 27139TIP3 H137991 10.029 6.053 0.954 -0.2649 0.0516 -0.5173 27139TIP3 H237992 9.940 5.940 1.002 0.5302 -0.2046 0.3788 27140TIP3 OH237993 1.521 7.997 8.459 0.5033 -0.0620 0.2476 27140TIP3 H137994 1.527 8.091 8.440 1.1633 -0.5505 -2.2891 27140TIP3 H237995 1.438 7.970 8.421 -0.5165 -0.2693 2.4591 27141TIP3 OH237996 7.953 4.657 2.976 0.2949 0.4232 0.1263 27141TIP3 H137997 8.017 4.644 3.046 0.4891 -0.3435 -0.1828 27141TIP3 H237998 7.874 4.689 3.020 -0.1857 -1.7586 0.9362 27142TIP3 OH237999 2.093 4.839 2.697 0.2173 0.2483 0.1326 27142TIP3 H138000 2.035 4.897 2.648 -0.6022 -0.0320 0.7424 27142TIP3 H238001 2.158 4.897 2.735 -0.6239 0.8009 0.7808 27143TIP3 OH238002 3.189 3.724 4.449 -0.2535 -0.3033 0.0422 27143TIP3 H138003 3.180 3.655 4.515 -0.9296 0.9657 1.3452 27143TIP3 H238004 3.109 3.775 4.457 -0.1516 0.1275 -1.5035 27144TIP3 OH238005 6.027 11.317 4.441 -0.5803 0.3409 -0.1256 27144TIP3 H138006 6.065 11.248 4.387 0.4440 -0.0064 1.0001 27144TIP3 H238007 6.022 11.278 4.529 -1.2693 1.2408 0.2516 27145TIP3 OH238008 2.966 8.124 3.283 -0.1103 0.2172 -0.4245 27145TIP3 H138009 2.943 8.107 3.375 -1.1813 1.2448 -0.4743 27145TIP3 H238010 3.044 8.072 3.268 1.0215 1.2303 1.5354 27146TIP3 OH238011 3.725 8.077 10.689 0.7281 -0.4927 -0.2214 27146TIP3 H138012 3.811 8.036 10.679 0.6048 -0.4576 -1.5254 27146TIP3 H238013 3.693 8.088 10.600 0.7817 2.4939 0.0331 27147TIP3 OH238014 10.571 9.483 10.133 -0.4494 -0.0482 0.3451 27147TIP3 H138015 10.577 9.394 10.098 -0.0470 1.0855 -2.8209 27147TIP3 H238016 10.646 9.529 10.095 -1.4451 1.9786 0.6992 27148TIP3 OH238017 9.295 11.279 11.283 -0.0787 0.2486 -0.2772 27148TIP3 H138018 9.384 11.314 11.283 0.5062 -1.1446 -1.0955 27148TIP3 H238019 9.305 11.191 11.246 -1.3512 -1.0265 2.1831 27149TIP3 OH238020 6.605 0.726 9.050 0.0971 -0.3077 0.1395 27149TIP3 H138021 6.580 0.634 9.042 0.2310 -0.3128 -0.2339 27149TIP3 H238022 6.527 0.769 9.087 0.8197 -0.9648 2.5927 27150TIP3 OH238023 8.928 0.496 1.274 -0.5996 -0.2087 0.1582 27150TIP3 H138024 8.902 0.404 1.280 -0.1204 -0.3280 0.4096 27150TIP3 H238025 8.950 0.521 1.363 -0.3325 0.0343 0.0251 27151TIP3 OH238026 7.820 9.850 2.562 0.0914 0.3201 0.2437 27151TIP3 H138027 7.879 9.854 2.637 1.3796 0.1169 -0.7244 27151TIP3 H238028 7.874 9.878 2.488 -0.3240 -2.1782 -1.0865 27152TIP3 OH238029 4.949 8.722 11.998 0.0886 0.2444 -0.7672 27152TIP3 H138030 4.986 8.642 12.037 0.6948 0.6881 -0.4127 27152TIP3 H238031 4.944 8.703 11.904 -3.2179 -1.5889 -0.3771 27153TIP3 OH238032 10.956 5.956 3.035 -0.4010 0.8514 -0.3652 27153TIP3 H138033 10.945 5.957 3.130 2.8702 1.4212 0.1433 27153TIP3 H238034 10.930 6.044 3.007 -0.8886 0.8496 0.0832 27154TIP3 OH238035 6.278 6.352 1.818 0.4567 -0.2602 -0.0498 27154TIP3 H138036 6.269 6.424 1.880 -0.4990 -0.4791 0.0810 27154TIP3 H238037 6.191 6.311 1.815 0.5585 -0.4386 -1.3084 27155TIP3 OH238038 8.614 10.867 2.632 0.1292 -0.4241 0.4993 27155TIP3 H138039 8.701 10.904 2.619 -0.1800 1.6108 3.2602 27155TIP3 H238040 8.575 10.866 2.545 2.0690 0.8202 -0.4480 27156TIP3 OH238041 10.066 5.928 3.324 -0.1097 -0.1433 -0.1793 27156TIP3 H138042 10.094 5.914 3.234 2.3363 0.7304 0.3699 27156TIP3 H238043 10.067 5.840 3.363 -0.5682 -0.4438 -0.8313 27157TIP3 OH238044 6.435 11.018 11.686 -0.0445 0.1974 0.0394 27157TIP3 H138045 6.349 10.979 11.702 0.7671 -2.2610 -1.1383 27157TIP3 H238046 6.465 11.045 11.773 -2.3316 1.9745 0.3650 27158TIP3 OH238047 11.294 3.701 3.888 -0.5649 -0.2463 -0.0623 27158TIP3 H138048 11.280 3.733 3.977 0.1147 -1.7548 0.6341 27158TIP3 H238049 11.210 3.661 3.863 -0.5932 -0.3053 0.1255 27159TIP3 OH238050 1.344 1.829 1.115 0.0907 -0.6241 -0.3624 27159TIP3 H138051 1.283 1.835 1.188 -0.1709 0.3098 -0.6504 27159TIP3 H238052 1.332 1.910 1.066 0.5210 -1.0733 -1.2440 27160TIP3 OH238053 10.467 8.580 0.350 -0.5407 0.5881 0.2217 27160TIP3 H138054 10.507 8.632 0.420 -0.1368 -0.2583 0.6202 27160TIP3 H238055 10.518 8.500 0.346 -1.3865 0.0505 -0.1481 27161TIP3 OH238056 10.356 1.334 1.594 -0.0284 -0.0455 0.3151 27161TIP3 H138057 10.319 1.246 1.599 0.1635 -0.1698 -0.4036 27161TIP3 H238058 10.294 1.388 1.643 -0.9697 -0.3175 -0.5413 27162TIP3 OH238059 0.021 9.445 9.369 -0.0519 0.8119 0.0332 27162TIP3 H138060 0.028 9.540 9.373 1.3907 0.6904 1.9016 27162TIP3 H238061 0.042 9.416 9.458 -3.2532 -1.1300 0.3142 27163TIP3 OH238062 7.848 7.386 3.558 -0.2156 -0.4195 -0.3208 27163TIP3 H138063 7.758 7.401 3.587 0.7798 2.1894 1.8826 27163TIP3 H238064 7.866 7.296 3.584 -1.4371 -0.1756 1.6024 27164TIP3 OH238065 0.193 3.320 12.361 0.1878 0.2984 0.1324 27164TIP3 H138066 0.244 3.276 12.293 0.0918 4.3834 -2.9582 27164TIP3 H238067 0.244 3.398 12.383 -0.3639 -0.2481 4.1118 27165TIP3 OH238068 11.307 10.780 4.055 0.4418 -0.5994 -0.5846 27165TIP3 H138069 11.261 10.817 3.980 -0.0003 -1.3618 -0.7066 27165TIP3 H238070 11.268 10.823 4.131 2.2764 1.6755 -0.8302 27166TIP3 OH238071 3.237 7.136 3.661 0.1316 0.5525 -0.1910 27166TIP3 H138072 3.142 7.144 3.654 0.1893 0.6564 -1.0495 27166TIP3 H238073 3.267 7.224 3.683 0.1672 1.0199 -1.9350 27167TIP3 OH238074 6.286 10.429 1.284 1.0417 0.0782 -0.1885 27167TIP3 H138075 6.210 10.482 1.306 -1.2512 -1.9774 -2.4531 27167TIP3 H238076 6.335 10.421 1.366 -0.8262 2.0115 1.2026 27168TIP3 OH238077 7.917 9.970 0.753 -0.1674 0.2411 -0.1318 27168TIP3 H138078 8.010 9.959 0.734 -0.5470 -2.6189 -0.7427 27168TIP3 H238079 7.873 9.945 0.672 -1.5098 0.1641 0.6006 27169TIP3 OH238080 9.670 2.159 8.965 -0.4403 -0.3941 0.1534 27169TIP3 H138081 9.662 2.162 9.060 -1.2208 -1.2519 0.1341 27169TIP3 H238082 9.759 2.128 8.949 0.3469 1.5858 0.5558 27170TIP3 OH238083 0.070 6.292 10.452 0.1793 -0.3185 0.2586 27170TIP3 H138084 -0.008 6.309 10.400 -0.3819 1.0362 1.4573 27170TIP3 H238085 0.043 6.309 10.542 1.7385 -0.2313 0.7425 27171TIP3 OH238086 5.335 9.052 12.872 -0.1824 0.5069 0.4470 27171TIP3 H138087 5.365 9.133 12.831 -0.1596 0.9966 1.3900 27171TIP3 H238088 5.242 9.067 12.890 -0.6695 -0.4375 -1.1256 27172TIP3 OH238089 2.305 6.401 -0.001 -0.5249 -0.1059 0.3865 27172TIP3 H138090 2.295 6.433 0.089 0.2429 -1.9341 1.1691 27172TIP3 H238091 2.379 6.450 -0.035 -0.5522 0.3087 0.8999 27173TIP3 OH238092 9.609 10.200 10.539 0.1820 -0.4811 0.2048 27173TIP3 H138093 9.582 10.116 10.577 2.5763 -1.0336 0.8935 27173TIP3 H238094 9.704 10.190 10.526 0.1407 1.2853 -1.9359 27174TIP3 OH238095 5.391 3.961 0.483 -0.1912 -0.0008 -0.6284 27174TIP3 H138096 5.381 3.897 0.413 0.5507 0.5235 -1.2165 27174TIP3 H238097 5.443 3.916 0.550 3.1375 0.9521 -2.3829 27175TIP3 OH238098 1.523 5.228 9.741 -0.2632 -0.3318 -0.2368 27175TIP3 H138099 1.603 5.271 9.770 -1.0258 -0.2642 1.9350 27175TIP3 H238100 1.547 5.135 9.733 -0.3371 -0.6035 2.1228 27176TIP3 OH238101 1.506 11.487 11.591 0.1258 0.7175 0.2764 27176TIP3 H138102 1.512 11.543 11.668 2.5628 0.3397 0.4360 27176TIP3 H238103 1.532 11.544 11.518 -0.0579 0.5212 0.0577 27177TIP3 OH238104 1.505 10.571 4.018 0.4517 -0.3467 0.2350 27177TIP3 H138105 1.421 10.531 3.995 0.7606 -0.4688 -0.7497 27177TIP3 H238106 1.511 10.562 4.113 -0.0558 -1.5381 0.1789 27178TIP3 OH238107 8.104 3.617 8.511 -0.8066 0.8399 -0.2404 27178TIP3 H138108 8.070 3.540 8.465 0.5506 -0.4699 0.8437 27178TIP3 H238109 8.171 3.652 8.453 -1.4448 1.2523 -0.7480 27179TIP3 OH238110 4.096 0.551 0.728 0.5146 -0.2412 0.1144 27179TIP3 H138111 4.089 0.481 0.793 -0.5879 -2.3273 -2.0630 27179TIP3 H238112 4.042 0.622 0.763 0.6405 -0.9341 1.8230 27180TIP3 OH238113 2.974 4.817 2.243 -0.3016 -0.2451 0.5130 27180TIP3 H138114 2.982 4.824 2.148 0.9872 -0.4559 0.5818 27180TIP3 H238115 2.942 4.728 2.258 1.6773 -1.0397 0.3290 27181TIP3 OH238116 8.724 11.222 9.313 -0.6297 -0.4318 -0.2760 27181TIP3 H138117 8.722 11.184 9.401 1.0506 -3.7432 -1.4817 27181TIP3 H238118 8.780 11.299 9.321 -0.2700 -0.8341 1.4941 27182TIP3 OH238119 9.431 10.904 9.464 0.3506 -0.4815 -0.5552 27182TIP3 H138120 9.411 10.946 9.381 -0.4339 0.0338 -0.1185 27182TIP3 H238121 9.513 10.944 9.492 -0.4884 0.9767 -0.0392 27183TIP3 OH238122 1.510 4.524 0.505 -0.2497 0.6053 0.1531 27183TIP3 H138123 1.534 4.616 0.494 -1.4553 0.8751 -0.3477 27183TIP3 H238124 1.594 4.478 0.507 0.4260 1.8142 1.4965 27184TIP3 OH238125 7.923 7.698 2.314 0.3194 -0.2657 -0.1599 27184TIP3 H138126 7.881 7.629 2.264 -0.3856 0.0316 0.0095 27184TIP3 H238127 7.926 7.665 2.404 1.8486 -0.9221 -0.4222 27185TIP3 OH238128 8.828 0.480 11.077 0.0031 -0.6127 0.5259 27185TIP3 H138129 8.856 0.557 11.026 0.2232 -0.2964 1.1100 27185TIP3 H238130 8.817 0.411 11.012 1.2564 -0.4968 0.1558 27186TIP3 OH238131 2.446 11.540 1.266 0.1315 -0.0940 0.2314 27186TIP3 H138132 2.496 11.462 1.289 -0.2852 -0.2318 0.6692 27186TIP3 H238133 2.505 11.590 1.209 0.3360 -0.8043 -0.1875 27187TIP3 OH238134 9.788 5.273 8.649 0.1317 -0.1014 -0.6350 27187TIP3 H138135 9.827 5.329 8.717 1.6194 -2.0316 0.1998 27187TIP3 H238136 9.854 5.270 8.580 0.5576 -1.6547 -0.1881 27188TIP3 OH238137 7.174 2.041 4.506 0.3205 -0.1120 0.2213 27188TIP3 H138138 7.130 2.089 4.576 -1.1546 0.7260 -1.2295 27188TIP3 H238139 7.104 2.014 4.447 1.4835 -1.1672 -0.7348 27189TIP3 OH238140 7.856 4.292 1.767 -0.2140 -0.2213 -0.0999 27189TIP3 H138141 7.851 4.241 1.848 -0.6694 0.1524 0.1081 27189TIP3 H238142 7.839 4.227 1.698 2.2925 -0.9988 -0.0848 27190TIP3 OH238143 10.903 6.391 1.360 0.5037 0.2345 0.2176 27190TIP3 H138144 10.869 6.303 1.380 -1.0907 0.2757 -1.9602 27190TIP3 H238145 10.895 6.439 1.443 0.0573 -1.2547 1.0822 27191TIP3 OH238146 10.198 5.181 12.593 0.2326 0.1910 0.0666 27191TIP3 H138147 10.293 5.174 12.586 0.1534 -0.2111 -0.6457 27191TIP3 H238148 10.179 5.272 12.573 0.7727 1.3623 3.9558 27192TIP3 OH238149 6.047 1.179 0.968 0.0463 -0.2851 -0.1114 27192TIP3 H138150 6.045 1.156 1.061 -2.2227 -0.0421 -0.0374 27192TIP3 H238151 5.997 1.261 0.963 0.5490 -0.0469 -1.4834 27193TIP3 OH238152 4.680 1.525 9.377 -0.6411 0.2746 -0.3665 27193TIP3 H138153 4.694 1.431 9.378 -0.2264 0.3330 1.1170 27193TIP3 H238154 4.760 1.562 9.339 -0.7811 0.0441 -0.8929 27194TIP3 OH238155 9.285 9.182 11.267 -1.1709 0.0392 -0.0703 27194TIP3 H138156 9.257 9.090 11.272 2.4397 -1.1836 1.7196 27194TIP3 H238157 9.350 9.190 11.337 2.2608 2.5237 -3.1741 27195TIP3 OH238158 10.916 8.608 2.535 -0.3799 0.1202 -0.3389 27195TIP3 H138159 10.936 8.640 2.623 0.4300 2.0643 -1.1816 27195TIP3 H238160 10.834 8.652 2.512 -1.1429 -1.1716 -0.2143 27196TIP3 OH238161 5.144 11.249 10.762 -0.0698 -0.4029 -0.3326 27196TIP3 H138162 5.187 11.218 10.841 -0.4273 -0.2890 -0.0879 27196TIP3 H238163 5.051 11.253 10.785 -0.3794 -1.7467 -1.2041 27197TIP3 OH238164 10.567 1.784 1.887 0.0632 0.4228 0.1835 27197TIP3 H138165 10.501 1.825 1.943 -2.5695 -2.7201 -0.2963 27197TIP3 H238166 10.569 1.838 1.808 -1.4722 1.0015 0.4951 27198TIP3 OH238167 11.438 3.226 2.782 -0.1185 -0.2485 1.0701 27198TIP3 H138168 11.525 3.186 2.789 -0.1463 -0.1936 1.8140 27198TIP3 H238169 11.403 3.223 2.871 -0.9574 -0.4415 0.7430 27199TIP3 OH238170 10.874 2.543 8.997 0.4021 -0.3543 0.2513 27199TIP3 H138171 10.931 2.601 8.947 0.1265 0.3076 0.6977 27199TIP3 H238172 10.801 2.598 9.024 -0.5982 -1.2471 -0.5364 27200TIP3 OH238173 7.489 9.709 3.892 0.3667 -0.5892 -0.1742 27200TIP3 H138174 7.584 9.692 3.894 0.7285 1.2191 -0.3548 27200TIP3 H238175 7.482 9.801 3.867 -1.4569 -0.6993 -0.1618 27201TIP3 OH238176 9.063 6.891 3.850 -0.0029 0.5744 0.9261 27201TIP3 H138177 9.041 6.867 3.940 0.1021 1.3700 1.1685 27201TIP3 H238178 8.979 6.898 3.806 -0.1159 1.1397 1.2162 27202TIP3 OH238179 11.072 1.124 12.232 -0.0227 0.2417 -0.1706 27202TIP3 H138180 11.134 1.055 12.256 0.2034 0.2153 -0.8096 27202TIP3 H238181 10.986 1.083 12.243 0.1103 -0.1819 -0.6398 27203TIP3 OH238182 9.105 10.380 3.617 -0.0478 -0.1001 -0.5349 27203TIP3 H138183 9.114 10.475 3.607 -2.2542 0.1580 -0.5594 27203TIP3 H238184 9.089 10.368 3.710 1.9973 -0.6562 -0.2260 27204TIP3 OH238185 0.994 1.057 10.393 0.6605 -0.1530 -0.1102 27204TIP3 H138186 0.938 1.129 10.419 -1.7957 -1.2524 -1.9597 27204TIP3 H238187 1.049 1.093 10.324 0.3310 0.2746 -0.1491 27205TIP3 OH238188 10.775 9.154 9.883 0.1180 0.2717 0.8916 27205TIP3 H138189 10.814 9.153 9.795 -0.4031 1.4333 0.6201 27205TIP3 H238190 10.773 9.062 9.909 0.7539 -0.0466 -0.1022 27206TIP3 OH238191 9.932 10.621 1.973 -0.4105 0.0319 0.5277 27206TIP3 H138192 9.959 10.695 2.026 0.6443 -0.0992 0.2075 27206TIP3 H238193 9.880 10.659 1.903 0.4362 0.5287 0.1494 27207TIP3 OH238194 5.722 6.131 0.271 -0.1430 0.3260 -0.6450 27207TIP3 H138195 5.752 6.142 0.361 -0.6142 -1.6285 -0.2131 27207TIP3 H238196 5.802 6.113 0.221 -0.2496 -3.0553 0.1980 27208TIP3 OH238197 11.397 11.740 10.944 -0.0952 0.3523 0.5071 27208TIP3 H138198 11.360 11.726 10.857 -0.2307 1.0611 0.4445 27208TIP3 H238199 11.330 11.708 11.004 0.3196 -0.8574 0.3420 27209TIP3 OH238200 5.247 3.192 11.997 0.2357 -0.2176 -0.8180 27209TIP3 H138201 5.244 3.110 11.948 -1.4024 -0.2001 -0.8078 27209TIP3 H238202 5.177 3.245 11.959 0.6921 0.8435 -0.2281 27210TIP3 OH238203 1.701 6.088 11.586 -0.0411 -0.5980 -0.4847 27210TIP3 H138204 1.621 6.090 11.534 -0.2952 1.1458 -0.1200 27210TIP3 H238205 1.677 6.133 11.667 0.9019 -1.4264 0.2734 27211TIP3 OH238206 9.092 3.691 0.096 -0.5971 -0.1556 0.2053 27211TIP3 H138207 9.172 3.690 0.149 1.9386 -2.7180 -3.1969 27211TIP3 H238208 9.022 3.673 0.158 1.5367 1.0590 3.2059 27212TIP3 OH238209 8.220 3.416 9.676 0.0959 0.4058 -0.3665 27212TIP3 H138210 8.262 3.454 9.753 0.3447 -3.2878 1.5622 27212TIP3 H238211 8.126 3.421 9.695 0.1845 -1.4522 0.8138 27213TIP3 OH238212 3.310 11.864 1.502 -0.1818 -0.1771 -0.0206 27213TIP3 H138213 3.349 11.777 1.498 -1.4819 -0.7336 -1.3709 27213TIP3 H238214 3.312 11.887 1.595 0.2689 -1.6069 0.3472 27214TIP3 OH238215 8.359 1.500 4.275 0.0160 0.3909 0.4202 27214TIP3 H138216 8.419 1.563 4.314 -0.2018 -0.9720 3.1684 27214TIP3 H238217 8.278 1.508 4.325 -0.1670 -1.7005 0.5550 27215TIP3 OH238218 8.386 5.530 8.286 -0.2283 -0.3346 0.3480 27215TIP3 H138219 8.312 5.591 8.289 -1.3327 -1.6446 0.9701 27215TIP3 H238220 8.453 5.571 8.340 -0.8044 0.5190 0.4370 27216TIP3 OH238221 6.030 1.518 8.636 0.0242 0.3279 0.4122 27216TIP3 H138222 6.010 1.574 8.711 3.3876 0.3796 1.4331 27216TIP3 H238223 6.058 1.580 8.568 -0.3173 0.1136 0.0747 27217TIP3 OH238224 4.993 9.230 4.310 -0.3940 -0.5451 -0.0124 27217TIP3 H138225 4.944 9.300 4.267 -0.0195 -0.1952 0.1202 27217TIP3 H238226 5.076 9.227 4.263 1.2042 1.7461 2.3655 27218TIP3 OH238227 10.147 8.011 12.969 0.1211 0.2337 0.0732 27218TIP3 H138228 10.079 8.035 12.906 0.6393 0.3705 -0.4391 27218TIP3 H238229 10.226 8.055 12.937 0.7255 -0.8611 0.0122 27219TIP3 OH238230 7.278 4.890 11.805 0.1824 0.1839 -0.3314 27219TIP3 H138231 7.309 4.853 11.887 -1.2277 0.2037 0.2481 27219TIP3 H238232 7.332 4.849 11.738 -0.2894 -1.7675 0.4164 27220TIP3 OH238233 8.752 5.626 10.202 -0.0136 0.1457 0.8954 27220TIP3 H138234 8.768 5.558 10.137 -0.4267 0.2260 0.7070 27220TIP3 H238235 8.732 5.577 10.283 -3.5247 -0.1005 0.0695 27221TIP3 OH238236 11.591 6.804 2.880 0.4816 -0.0492 -0.1700 27221TIP3 H138237 11.531 6.800 2.954 0.2137 -0.3289 -0.3990 27221TIP3 H238238 11.541 6.766 2.807 1.0914 -0.7003 -0.2562 27222TIP3 OH238239 11.462 0.920 4.462 -0.2698 0.2689 0.3708 27222TIP3 H138240 11.391 0.965 4.417 0.5963 1.3878 0.0894 27222TIP3 H238241 11.501 0.863 4.396 -0.2814 0.3891 0.2614 27223TIP3 OH238242 10.152 7.332 10.455 0.6029 0.0504 0.3769 27223TIP3 H138243 10.131 7.298 10.542 0.6996 0.4994 0.5788 27223TIP3 H238244 10.247 7.326 10.449 0.6275 0.3303 0.4388 27224TIP3 OH238245 1.229 6.282 8.251 -0.3734 -0.0049 -0.5251 27224TIP3 H138246 1.212 6.188 8.254 1.4496 -0.3397 0.4048 27224TIP3 H238247 1.168 6.319 8.315 -0.0720 -0.7489 0.2130 27225TIP3 OH238248 10.902 0.943 12.765 0.1715 0.6819 -0.0563 27225TIP3 H138249 10.810 0.932 12.740 0.1690 -0.2593 0.3457 27225TIP3 H238250 10.932 0.855 12.788 1.2353 0.9464 -0.3699 27226TIP3 OH238251 11.804 0.401 0.751 0.7685 -0.0741 -0.1543 27226TIP3 H138252 11.812 0.479 0.805 -1.7995 0.3781 -0.3003 27226TIP3 H238253 11.824 0.431 0.662 1.1193 0.1006 -0.0159 27227TIP3 OH238254 0.329 1.766 10.723 0.1323 0.3569 0.1645 27227TIP3 H138255 0.299 1.827 10.790 0.9120 0.9530 -0.0127 27227TIP3 H238256 0.425 1.776 10.724 0.3303 -1.2906 0.5546 27228TIP3 OH238257 2.509 4.337 9.014 0.0225 -0.2139 0.1514 27228TIP3 H138258 2.592 4.384 9.006 0.1547 -0.4014 0.3777 27228TIP3 H238259 2.530 4.263 9.072 0.2809 -1.5775 -1.6009 27229TIP3 OH238260 2.866 2.644 10.169 -0.9965 0.7200 0.5805 27229TIP3 H138261 2.896 2.607 10.085 -0.2347 -0.6581 1.4260 27229TIP3 H238262 2.771 2.637 10.166 -0.8881 -2.2909 1.0675 27230TIP3 OH238263 2.877 8.880 8.884 -0.1224 -0.2164 -0.0908 27230TIP3 H138264 2.794 8.839 8.862 0.3500 -0.8990 -0.6715 27230TIP3 H238265 2.941 8.836 8.828 0.3316 1.7139 -1.1968 27231TIP3 OH238266 7.569 9.271 9.866 -0.5500 0.0741 0.0314 27231TIP3 H138267 7.563 9.364 9.843 0.9958 0.1610 -0.1737 27231TIP3 H238268 7.589 9.271 9.960 2.0220 0.1061 -0.4418 27232TIP3 OH238269 9.259 3.076 8.199 0.2397 0.0440 -0.2583 27232TIP3 H138270 9.197 3.076 8.271 -0.6298 2.1273 -0.9281 27232TIP3 H238271 9.334 3.026 8.231 -0.1884 0.7840 2.0108 27233TIP3 OH238272 4.858 9.589 10.441 -0.4115 0.1610 0.0004 27233TIP3 H138273 4.804 9.512 10.423 0.1057 -0.9429 2.6314 27233TIP3 H238274 4.807 9.640 10.503 -0.0217 1.1063 -0.4387 27234TIP3 OH238275 0.939 10.282 1.522 -0.0255 -0.4276 -0.0325 27234TIP3 H138276 1.031 10.308 1.527 -0.1521 -0.1338 0.9075 27234TIP3 H238277 0.941 10.187 1.517 0.3720 -0.3795 -1.6583 27235TIP3 OH238278 9.067 6.489 -0.019 -0.5622 0.0733 -0.5258 27235TIP3 H138279 9.113 6.443 0.051 -0.9295 -0.2249 -0.4737 27235TIP3 H238280 8.997 6.537 0.025 -0.6096 0.1236 -0.6526 27236TIP3 OH238281 9.563 1.916 3.598 0.4820 0.2155 -0.1754 27236TIP3 H138282 9.578 1.832 3.642 0.0668 -0.4671 -1.2764 27236TIP3 H238283 9.491 1.956 3.647 0.7673 -0.0196 0.4391 27237TIP3 OH238284 4.655 4.877 2.528 -0.0489 0.4448 -0.1505 27237TIP3 H138285 4.699 4.869 2.444 -0.9345 -1.2068 -0.5082 27237TIP3 H238286 4.708 4.827 2.589 -1.3754 -1.6442 -0.6060 27238TIP3 OH238287 11.409 8.410 8.445 -0.2194 -0.0666 -0.2033 27238TIP3 H138288 11.400 8.417 8.350 0.5455 1.3504 -0.1921 27238TIP3 H238289 11.451 8.492 8.472 -0.7471 -0.2806 1.4036 27239TIP3 OH238290 5.666 10.740 9.992 0.0458 -0.0708 0.0068 27239TIP3 H138291 5.713 10.693 10.062 -0.5721 1.4560 1.5257 27239TIP3 H238292 5.631 10.670 9.937 1.4658 -1.3161 0.5841 27240TIP3 OH238293 11.366 9.091 11.081 -0.1893 0.0636 0.1117 27240TIP3 H138294 11.329 9.160 11.027 0.4963 0.4640 0.1392 27240TIP3 H238295 11.432 9.136 11.134 -1.6830 -0.0474 2.2161 27241TIP3 OH238296 2.938 7.696 4.001 -0.6827 -0.0526 -0.4331 27241TIP3 H138297 2.860 7.746 3.977 -1.2973 -1.2370 -1.0036 27241TIP3 H238298 2.909 7.640 4.073 -0.4164 -0.6134 -0.7531 27242TIP3 OH238299 6.836 3.420 4.753 0.2809 -0.3140 -0.0240 27242TIP3 H138300 6.854 3.354 4.820 0.0761 0.3334 0.6802 27242TIP3 H238301 6.916 3.422 4.700 1.7021 1.2934 2.0239 27243TIP3 OH238302 7.163 0.358 12.832 -0.0436 -0.2523 -0.3040 27243TIP3 H138303 7.152 0.353 12.737 0.9135 0.2902 -0.4640 27243TIP3 H238304 7.247 0.403 12.844 0.2307 -0.9964 0.7928 27244TIP3 OH238305 8.356 10.938 11.081 -0.3269 -0.7633 0.4594 27244TIP3 H138306 8.304 11.015 11.059 -1.7041 -2.0542 -1.1349 27244TIP3 H238307 8.295 10.865 11.069 0.7666 -2.0682 2.4914 27245TIP3 OH238308 0.771 2.709 12.586 0.5411 0.6774 -0.0775 27245TIP3 H138309 0.772 2.700 12.682 -0.6810 1.2520 0.0083 27245TIP3 H238310 0.851 2.666 12.557 -0.1344 -1.4913 1.0454 27246TIP3 OH238311 2.711 8.304 10.440 0.1569 -0.3349 0.1666 27246TIP3 H138312 2.708 8.290 10.534 1.5156 -1.9774 0.0237 27246TIP3 H238313 2.722 8.216 10.403 -2.0558 0.0656 -1.6572 27247TIP3 OH238314 0.191 9.407 3.729 0.1753 -0.4045 -0.4234 27247TIP3 H138315 0.266 9.467 3.725 -1.4126 1.8086 0.7543 27247TIP3 H238316 0.230 9.321 3.746 2.4318 0.6220 0.0069 27248TIP3 OH238317 8.087 4.739 4.335 0.1683 -0.1030 0.1499 27248TIP3 H138318 8.021 4.674 4.311 0.1918 0.5871 -2.0046 27248TIP3 H238319 8.047 4.790 4.405 -0.2782 -1.6930 1.1077 27249TIP3 OH238320 11.677 3.596 2.011 0.4802 0.2142 0.3473 27249TIP3 H138321 11.702 3.512 1.972 0.7233 1.0160 -1.3236 27249TIP3 H238322 11.586 3.583 2.038 0.7776 -0.8442 0.9162 27250TIP3 OH238323 6.175 7.976 3.390 0.5316 0.5626 -0.1673 27250TIP3 H138324 6.115 7.960 3.463 -0.1708 -2.1232 -1.1960 27250TIP3 H238325 6.118 7.999 3.317 1.0543 1.1227 -0.4038 27251TIP3 OH238326 0.927 11.217 12.475 0.5080 0.1338 0.3076 27251TIP3 H138327 0.981 11.156 12.524 -0.2523 0.7981 2.0499 27251TIP3 H238328 0.881 11.267 12.542 -2.5842 -0.6638 -1.0608 27252TIP3 OH238329 6.748 8.347 12.634 0.1870 -0.7489 -0.8693 27252TIP3 H138330 6.809 8.275 12.618 -0.6993 -1.7900 0.2540 27252TIP3 H238331 6.789 8.399 12.703 1.8492 1.1402 -3.1071 27253TIP3 OH238332 6.723 7.792 11.971 0.1165 0.1401 -0.2227 27253TIP3 H138333 6.644 7.829 12.011 -1.6771 -1.8891 -1.6215 27253TIP3 H238334 6.710 7.697 11.976 0.0469 -0.3270 -4.6790 27254TIP3 OH238335 0.079 10.516 10.278 -0.5043 -0.3452 -0.6037 27254TIP3 H138336 0.105 10.471 10.359 0.5417 -0.7112 -1.1255 27254TIP3 H238337 -0.017 10.514 10.280 -0.5130 0.0863 0.8646 27255TIP3 OH238338 10.525 11.636 8.437 -0.2346 -0.4415 0.5023 27255TIP3 H138339 10.615 11.668 8.426 0.0783 -0.5506 2.3706 27255TIP3 H238340 10.525 11.550 8.395 -0.3456 0.7826 -2.2010 27256TIP3 OH238341 4.839 6.202 0.315 0.2409 -0.0968 -0.3422 27256TIP3 H138342 4.857 6.271 0.379 -0.4809 0.5022 -0.7607 27256TIP3 H238343 4.745 6.210 0.298 0.2176 -0.9624 -0.6626 27257TIP3 OH238344 5.919 7.917 1.751 0.1414 -0.0050 -0.5535 27257TIP3 H138345 5.994 7.879 1.798 -1.9260 -1.2626 2.0087 27257TIP3 H238346 5.905 7.858 1.677 -2.0161 -3.7815 2.4568 27258TIP3 OH238347 6.177 8.938 10.083 0.1135 0.0692 0.1875 27258TIP3 H138348 6.090 8.931 10.121 0.6746 -0.1238 1.4868 27258TIP3 H238349 6.209 8.848 10.081 1.2100 0.3685 2.0308 27259TIP3 OH238350 9.522 10.846 11.443 0.5377 -0.4465 0.2213 27259TIP3 H138351 9.595 10.820 11.386 -0.7878 -0.7893 -1.4216 27259TIP3 H238352 9.466 10.901 11.387 1.2426 2.8160 2.4341 27260TIP3 OH238353 11.093 6.892 3.667 0.2573 -0.2306 -0.3622 27260TIP3 H138354 11.137 6.933 3.593 -0.5100 1.1819 -0.0773 27260TIP3 H238355 11.034 6.828 3.628 1.7193 -1.3760 -0.7988 27261TIP3 OH238356 6.947 1.977 3.491 0.5915 0.0144 -0.0574 27261TIP3 H138357 6.952 1.927 3.409 -1.5871 0.2245 -0.3614 27261TIP3 H238358 6.990 2.060 3.470 0.7047 -0.2149 -0.7697 27262TIP3 OH238359 2.495 0.365 2.155 0.0854 0.2152 -0.6203 27262TIP3 H138360 2.480 0.451 2.195 0.5432 0.1389 -0.2816 27262TIP3 H238361 2.421 0.354 2.095 0.7738 1.4643 -1.7500 27263TIP3 OH238362 6.537 1.240 9.964 -0.0715 -0.2441 -0.1354 27263TIP3 H138363 6.538 1.144 9.959 2.9405 -0.2778 -1.2098 27263TIP3 H238364 6.570 1.259 10.052 -0.4785 -0.1786 0.0055 27264TIP3 OH238365 11.563 8.008 4.188 0.3857 0.1113 -0.1104 27264TIP3 H138366 11.646 7.967 4.213 0.2947 0.6923 1.2541 27264TIP3 H238367 11.571 8.098 4.220 -1.4316 -0.2749 1.6951 27265TIP3 OH238368 0.741 3.597 2.647 -0.4046 -0.0884 0.4585 27265TIP3 H138369 0.716 3.661 2.715 -1.1771 -0.3153 0.3989 27265TIP3 H238370 0.827 3.627 2.617 -0.0557 0.0321 1.5215 27266TIP3 OH238371 1.498 3.188 9.750 0.5839 0.0849 -0.5911 27266TIP3 H138372 1.454 3.269 9.776 -0.5669 -1.1363 1.5975 27266TIP3 H238373 1.427 3.123 9.744 1.5734 -0.9531 -1.4884 27267TIP3 OH238374 6.159 0.243 8.410 0.5499 0.2336 0.3126 27267TIP3 H138375 6.136 0.200 8.328 -0.6357 1.4789 -0.0446 27267TIP3 H238376 6.251 0.268 8.400 0.1932 1.1206 -0.9977 27268TIP3 OH238377 4.132 2.200 9.840 0.1830 -0.0236 0.5658 27268TIP3 H138378 4.183 2.277 9.866 0.0004 0.0676 0.6572 27268TIP3 H238379 4.048 2.236 9.812 0.2407 -0.1567 0.2223 27269TIP3 OH238380 0.692 0.200 3.997 -0.5373 0.6913 -0.3156 27269TIP3 H138381 0.676 0.106 4.006 0.7696 0.5095 0.3016 27269TIP3 H238382 0.722 0.228 4.083 1.5207 1.1621 -1.1305 27270TIP3 OH238383 3.400 4.746 2.790 -0.1296 0.1214 -0.0654 27270TIP3 H138384 3.437 4.666 2.829 0.7196 1.2327 1.5451 27270TIP3 H238385 3.476 4.792 2.753 -0.2679 1.1619 0.9020 27271TIP3 OH238386 7.338 2.909 1.359 -0.0405 0.4489 -0.1126 27271TIP3 H138387 7.257 2.950 1.329 0.4572 2.4294 1.0396 27271TIP3 H238388 7.391 2.899 1.279 -1.2253 -0.4692 -0.8049 27272TIP3 OH238389 2.404 8.054 12.443 -0.1894 0.5986 -0.0776 27272TIP3 H138390 2.392 7.965 12.476 1.8163 0.2151 -0.2855 27272TIP3 H238391 2.380 8.110 12.517 -0.4934 -0.1350 0.3920 27273TIP3 OH238392 4.952 10.172 4.631 -0.0532 0.1286 -0.0975 27273TIP3 H138393 5.042 10.200 4.615 0.3342 -0.5172 0.8304 27273TIP3 H238394 4.928 10.124 4.552 0.6082 -0.1432 -0.1463 27274TIP3 OH238395 8.075 9.691 11.945 0.5749 0.2060 -0.1226 27274TIP3 H138396 8.071 9.599 11.972 0.2055 -0.3864 -2.0734 27274TIP3 H238397 8.011 9.735 12.001 -0.0289 -0.9305 0.1128 27275TIP3 OH238398 -0.011 9.318 12.348 0.4147 0.1593 0.0453 27275TIP3 H138399 -0.016 9.386 12.281 1.2578 -0.5930 -0.8141 27275TIP3 H238400 0.053 9.255 12.314 1.3991 0.1059 1.8721 27276TIP3 OH238401 0.312 2.613 11.279 0.2491 0.3946 0.1148 27276TIP3 H138402 0.331 2.520 11.284 -2.2492 -0.2007 -0.0437 27276TIP3 H238403 0.336 2.638 11.190 -0.0953 -0.3798 -0.2032 27277TIP3 OH238404 2.525 5.490 10.600 -0.6572 0.6061 0.1790 27277TIP3 H138405 2.497 5.438 10.525 -0.6440 -2.2376 2.0107 27277TIP3 H238406 2.474 5.571 10.593 -0.2290 0.7168 -3.1248 27278TIP3 OH238407 11.580 11.505 8.966 0.2458 -0.7779 -0.1328 27278TIP3 H138408 11.534 11.468 8.891 -0.2804 -0.4535 0.0179 27278TIP3 H238409 11.528 11.477 9.042 -0.2925 0.4367 -0.0310 27279TIP3 OH238410 5.579 5.032 9.449 0.1173 -0.0814 0.3343 27279TIP3 H138411 5.528 5.112 9.458 0.0059 0.2345 -2.2181 27279TIP3 H238412 5.513 4.964 9.429 0.3597 -0.4421 0.7555 27280TIP3 OH238413 10.023 11.068 2.253 -0.4986 0.3439 0.3956 27280TIP3 H138414 10.050 10.992 2.201 -2.4872 -0.9394 1.1032 27280TIP3 H238415 9.938 11.093 2.215 -1.1485 0.4903 1.9019 27281TIP3 OH238416 2.701 0.554 12.300 0.0148 -0.4732 0.1061 27281TIP3 H138417 2.652 0.479 12.333 -0.6200 -0.1538 -0.1076 27281TIP3 H238418 2.667 0.629 12.349 -1.1928 0.0690 -1.4729 27282TIP3 OH238419 3.147 9.432 0.604 0.0725 -0.3454 -0.2068 27282TIP3 H138420 3.224 9.451 0.550 0.3848 -2.7697 -0.7334 27282TIP3 H238421 3.100 9.363 0.556 -1.4373 -0.2390 1.0161 27283TIP3 OH238422 10.491 10.744 8.223 0.1562 -0.2049 0.2466 27283TIP3 H138423 10.568 10.788 8.186 -1.5534 1.8049 -1.1964 27283TIP3 H238424 10.433 10.815 8.249 -1.0407 -1.6521 1.7646 27284TIP3 OH238425 6.507 4.963 4.405 0.3368 -0.3572 0.0112 27284TIP3 H138426 6.567 4.922 4.343 -0.2402 0.9820 -1.5058 27284TIP3 H238427 6.555 5.037 4.440 -0.0504 0.1204 -0.4453 27285TIP3 OH238428 6.763 8.454 3.531 0.0507 0.3023 -0.3280 27285TIP3 H138429 6.684 8.492 3.570 -0.3944 0.5267 -1.4036 27285TIP3 H238430 6.834 8.478 3.590 -0.8784 -1.2726 1.5524 27286TIP3 OH238431 11.024 7.085 4.427 0.4088 -0.3173 -0.2018 27286TIP3 H138432 10.958 7.027 4.464 0.7383 -1.3604 -1.2059 27286TIP3 H238433 11.025 7.160 4.486 0.1848 -1.4511 1.3120 27287TIP3 OH238434 9.476 8.315 12.954 -0.1580 -0.3006 -0.0638 27287TIP3 H138435 9.428 8.333 12.873 0.0019 1.2839 0.1676 27287TIP3 H238436 9.557 8.365 12.945 0.4170 -1.1043 0.5541 27288TIP3 OH238437 2.017 2.573 9.431 -0.0055 -0.0524 0.0716 27288TIP3 H138438 1.951 2.540 9.492 -0.5412 -0.7983 -0.8900 27288TIP3 H238439 1.982 2.554 9.344 1.4727 -0.4906 -0.4694 27289TIP3 OH238440 7.098 3.921 8.971 0.1364 -0.3234 -0.2431 27289TIP3 H138441 7.082 3.869 8.892 2.5732 1.1742 -1.8385 27289TIP3 H238442 7.029 3.893 9.032 -1.0597 -2.4726 -2.3991 27290TIP3 OH238443 11.642 10.346 2.704 0.3300 -0.1846 0.8272 27290TIP3 H138444 11.657 10.323 2.612 -1.3237 0.3523 0.3873 27290TIP3 H238445 11.559 10.395 2.703 0.3815 -0.0125 2.5828 27291TIP3 OH238446 3.661 0.030 12.397 0.4743 -0.1275 0.0467 27291TIP3 H138447 3.609 -0.015 12.462 0.7698 -1.4038 -0.5675 27291TIP3 H238448 3.601 0.092 12.355 -0.4127 -1.1792 -0.2703 27292TIP3 OH238449 5.388 5.218 11.257 -0.0554 -0.2376 -0.2509 27292TIP3 H138450 5.438 5.161 11.199 1.1765 1.1176 -0.5876 27292TIP3 H238451 5.298 5.184 11.253 0.8822 -3.1541 0.8960 27293TIP3 OH238452 1.065 7.843 10.044 -0.1921 -0.5729 0.6722 27293TIP3 H138453 1.133 7.855 10.110 0.0039 -1.2694 0.5948 27293TIP3 H238454 1.046 7.750 10.045 -1.6394 -0.3030 1.1848 27294TIP3 OH238455 0.051 1.544 8.466 0.2795 0.4279 -0.5574 27294TIP3 H138456 -0.021 1.587 8.420 1.1855 -0.3543 -2.8206 27294TIP3 H238457 0.047 1.453 8.436 2.1750 0.3600 -0.7089 27295TIP3 OH238458 11.560 2.282 8.254 0.1806 -0.1099 0.1111 27295TIP3 H138459 11.532 2.210 8.197 -2.0545 0.1730 0.7569 27295TIP3 H238460 11.654 2.270 8.263 0.2890 -1.3442 -1.9917 27296TIP3 OH238461 1.603 4.198 1.779 -0.4386 -0.3729 0.0737 27296TIP3 H138462 1.521 4.151 1.763 0.2075 -1.3181 -0.5078 27296TIP3 H238463 1.578 4.291 1.778 -1.5550 -0.6606 0.2412 27297TIP3 OH238464 10.226 1.810 9.707 -0.0884 -0.2816 -0.7733 27297TIP3 H138465 10.164 1.737 9.703 -0.7523 0.2065 0.1751 27297TIP3 H238466 10.299 1.783 9.651 -1.2346 -0.7890 -2.0670 27298TIP3 OH238467 1.445 2.898 1.056 -0.7420 0.2004 0.4448 27298TIP3 H138468 1.474 2.925 1.143 0.4518 0.4218 -0.0069 27298TIP3 H238469 1.524 2.866 1.013 -1.8650 -3.2686 0.6316 27299TIP3 OH238470 10.644 8.816 8.917 -0.2110 -0.3297 0.4704 27299TIP3 H138471 10.661 8.907 8.895 -2.1334 0.2067 0.9757 27299TIP3 H238472 10.672 8.767 8.840 -1.4672 0.9396 -0.8534 27300TIP3 OH238473 5.238 7.470 0.021 -0.0645 0.3344 0.1769 27300TIP3 H138474 5.165 7.479 -0.040 0.7778 1.3985 -0.7145 27300TIP3 H238475 5.214 7.527 0.094 -0.0399 0.8516 -0.2124 27301TIP3 OH238476 5.590 6.469 11.338 0.4267 0.5322 -0.4246 27301TIP3 H138477 5.650 6.395 11.330 1.0558 0.9405 0.4823 27301TIP3 H238478 5.643 6.540 11.372 -0.6045 0.8481 0.5974 27302TIP3 OH238479 1.632 7.112 10.739 -0.1792 0.1855 -0.1700 27302TIP3 H138480 1.727 7.127 10.732 -0.0962 -0.7446 -1.3022 27302TIP3 H238481 1.599 7.123 10.650 -0.8993 -0.9632 -0.0666 27303TIP3 OH238482 6.313 5.895 9.830 -0.2133 -0.2258 -0.5036 27303TIP3 H138483 6.344 5.864 9.745 1.3020 -0.3821 0.0742 27303TIP3 H238484 6.218 5.891 9.824 -0.1125 -1.2308 -1.8192 27304TIP3 OH238485 2.271 4.663 1.825 -0.9635 -1.0763 -0.5848 27304TIP3 H138486 2.337 4.732 1.833 -1.1633 -0.9797 0.3978 27304TIP3 H238487 2.242 4.668 1.734 1.8042 -2.4498 -1.6526 27305TIP3 OH238488 0.456 7.277 11.391 0.2893 0.0126 0.2230 27305TIP3 H138489 0.365 7.248 11.397 0.5763 -0.9632 0.0260 27305TIP3 H238490 0.471 7.325 11.473 -0.1154 -0.6672 0.7085 27306TIP3 OH238491 7.486 9.396 2.711 -0.2168 -0.8224 -0.1756 27306TIP3 H138492 7.524 9.481 2.688 -0.2279 -1.3032 -2.1735 27306TIP3 H238493 7.496 9.343 2.631 -0.5788 -2.5711 0.8846 27307TIP3 OH238494 9.427 4.139 0.553 0.4462 0.4354 -0.1256 27307TIP3 H138495 9.348 4.190 0.531 0.2361 0.1216 -0.1044 27307TIP3 H238496 9.498 4.202 0.548 0.3302 0.4947 -1.1581 27308TIP3 OH238497 10.488 4.259 0.363 0.1372 -0.0012 0.0496 27308TIP3 H138498 10.394 4.253 0.381 0.1641 -1.7992 -0.1724 27308TIP3 H238499 10.494 4.304 0.279 -0.4592 1.0185 0.5419 27309TIP3 OH238500 8.432 10.096 1.945 -0.2501 0.0936 0.1578 27309TIP3 H138501 8.434 10.014 1.897 -1.6774 1.3183 -2.1415 27309TIP3 H238502 8.495 10.152 1.900 -0.7016 0.8740 0.4697 27310TIP3 OH238503 0.326 10.112 9.209 0.5341 -0.7272 0.1734 27310TIP3 H138504 0.232 10.119 9.193 0.3113 -1.5216 1.0311 27310TIP3 H238505 0.354 10.202 9.227 -0.2214 -0.5786 0.6719 27311TIP3 OH238506 3.643 1.914 1.623 0.5621 0.1196 1.0602 27311TIP3 H138507 3.628 2.006 1.646 -0.0462 0.4958 -0.6967 27311TIP3 H238508 3.605 1.905 1.536 0.3785 -1.8797 1.3114 27312TIP3 OH238509 0.600 11.509 0.826 -0.0874 -0.6212 0.2896 27312TIP3 H138510 0.590 11.473 0.914 0.0079 0.1249 0.6151 27312TIP3 H238511 0.514 11.543 0.804 0.2109 0.4225 0.6620 27313TIP3 OH238512 6.329 9.440 10.253 0.1675 -0.0342 -0.4272 27313TIP3 H138513 6.347 9.418 10.344 -2.7456 -0.3116 0.1945 27313TIP3 H238514 6.351 9.533 10.246 -0.5260 0.2626 0.8949 27314TIP3 OH238515 7.028 1.643 9.192 -0.0649 -0.2737 -0.1621 27314TIP3 H138516 7.116 1.611 9.208 1.0094 1.2450 -2.4864 27314TIP3 H238517 6.978 1.565 9.168 1.5517 -0.8065 -2.1221 27315TIP3 OH238518 2.820 11.629 0.488 -0.2364 -0.0997 -0.0107 27315TIP3 H138519 2.872 11.571 0.544 3.0939 0.5299 -2.1951 27315TIP3 H238520 2.829 11.715 0.527 1.7895 0.2776 -1.2102 27316TIP3 OH238521 5.424 7.153 0.530 -0.4457 -0.4011 -0.2195 27316TIP3 H138522 5.360 7.086 0.555 -1.0630 0.1407 -0.3321 27316TIP3 H238523 5.424 7.215 0.603 1.4823 -1.4559 0.7563 27317TIP3 OH238524 1.601 10.841 12.265 0.2488 0.3154 0.0993 27317TIP3 H138525 1.638 10.778 12.203 -0.0300 -1.7064 1.8609 27317TIP3 H238526 1.561 10.909 12.211 -0.2795 -1.5286 -1.9186 27318TIP3 OH238527 9.257 2.586 2.501 -0.5120 0.0422 0.1487 27318TIP3 H138528 9.192 2.629 2.445 0.3059 0.8686 -0.2005 27318TIP3 H238529 9.231 2.494 2.502 -1.2046 0.2155 -0.6667 27319TIP3 OH238530 9.877 6.634 9.954 0.5022 0.3499 0.0145 27319TIP3 H138531 9.886 6.729 9.965 1.5645 0.4612 -1.5987 27319TIP3 H238532 9.832 6.605 10.034 -0.7087 2.3269 0.1118 27320TIP3 OH238533 7.185 7.705 10.384 -0.5129 -0.3921 0.2466 27320TIP3 H138534 7.236 7.625 10.400 1.2150 0.9599 1.9480 27320TIP3 H238535 7.096 7.682 10.412 0.3948 -1.1289 2.8231 27321TIP3 OH238536 11.376 6.327 8.723 -0.0048 -0.6845 0.0005 27321TIP3 H138537 11.398 6.323 8.816 -2.2701 -0.3560 0.6158 27321TIP3 H238538 11.339 6.414 8.711 -0.5651 -1.0469 -1.0120 27322TIP3 OH238539 10.018 3.267 2.574 0.3111 -0.5998 -0.4641 27322TIP3 H138540 9.996 3.335 2.511 0.6625 1.1717 1.2377 27322TIP3 H238541 9.933 3.234 2.604 0.1415 -1.2452 -1.5726 27323TIP3 OH238542 1.133 10.638 3.722 0.5176 0.5623 0.5102 27323TIP3 H138543 1.153 10.646 3.815 0.1371 -0.9824 0.7454 27323TIP3 H238544 1.060 10.699 3.707 -0.3941 -0.2410 1.5526 27324TIP3 OH238545 1.659 6.266 1.256 0.5953 0.1201 -0.3683 27324TIP3 H138546 1.598 6.332 1.222 0.3524 0.0431 -0.0899 27324TIP3 H238547 1.724 6.255 1.186 0.7812 0.8343 -0.3158 27325TIP3 OH238548 0.169 8.206 4.201 0.4716 0.4258 0.0593 27325TIP3 H138549 0.109 8.154 4.148 -1.2064 1.2076 1.0857 27325TIP3 H238550 0.204 8.145 4.265 -1.1760 0.4067 1.0098 27326TIP3 OH238551 2.809 3.830 12.373 0.1188 0.0920 -0.2490 27326TIP3 H138552 2.889 3.796 12.333 1.0356 -0.1542 1.6881 27326TIP3 H238553 2.837 3.861 12.459 -1.8565 0.1234 0.4240 27327TIP3 OH238554 7.493 1.312 3.903 0.0605 -0.3527 -0.3623 27327TIP3 H138555 7.470 1.367 3.828 -3.0110 -2.0338 -0.8297 27327TIP3 H238556 7.442 1.348 3.976 -0.4825 -1.3791 -0.2158 27328TIP3 OH238557 1.935 5.945 11.711 -0.1276 -0.7896 0.5659 27328TIP3 H138558 1.860 5.957 11.653 -0.5308 -2.2708 0.7198 27328TIP3 H238559 1.919 6.005 11.784 -0.2191 0.2214 -0.2623 27329TIP3 OH238560 0.249 10.781 0.609 -0.0565 -0.0965 -0.1883 27329TIP3 H138561 0.315 10.747 0.549 -1.0460 -1.2572 -0.6464 27329TIP3 H238562 0.187 10.827 0.554 -0.2242 0.0360 0.1084 27330TIP3 OH238563 3.192 2.140 2.177 0.5529 0.2189 0.0913 27330TIP3 H138564 3.149 2.141 2.092 -0.4360 -1.4947 0.5199 27330TIP3 H238565 3.144 2.206 2.228 -0.2825 -0.2668 -0.0473 27331TIP3 OH238566 11.220 8.820 10.340 0.1293 -0.4537 -1.0002 27331TIP3 H138567 11.201 8.906 10.378 0.3606 -0.8997 0.1668 27331TIP3 H238568 11.135 8.776 10.336 0.3769 -1.2625 1.2371 27332TIP3 OH238569 2.129 6.649 0.482 -0.1850 -0.1489 -0.3706 27332TIP3 H138570 2.200 6.701 0.518 -0.2573 1.2333 -2.0863 27332TIP3 H238571 2.088 6.608 0.558 2.2813 -0.8459 0.6836 27333TIP3 OH238572 4.523 2.690 11.933 0.0746 -0.0602 -0.5311 27333TIP3 H138573 4.587 2.619 11.941 -2.0408 -2.6280 -3.8930 27333TIP3 H238574 4.573 2.764 11.897 2.0691 -0.0918 1.8748 27334TIP3 OH238575 8.074 4.383 12.135 1.0344 -0.2157 0.0433 27334TIP3 H138576 8.134 4.351 12.067 0.7526 0.3562 -0.4940 27334TIP3 H238577 8.123 4.376 12.216 1.3500 -1.0057 -0.2043 27335TIP3 OH238578 8.056 8.006 0.652 0.3362 0.1308 -0.7568 27335TIP3 H138579 8.040 8.028 0.744 0.5326 -1.8554 -0.1986 27335TIP3 H238580 7.969 8.001 0.612 0.0416 -1.5275 -0.0025 27336TIP3 OH238581 10.353 11.551 3.271 0.4170 -0.2322 -0.1127 27336TIP3 H138582 10.398 11.533 3.189 -0.1582 1.5960 -0.8826 27336TIP3 H238583 10.318 11.466 3.298 0.7677 -0.9123 -1.6711 27337TIP3 OH238584 5.593 2.383 1.308 -0.2566 0.3425 -0.2174 27337TIP3 H138585 5.605 2.386 1.214 0.8551 0.1418 -0.0960 27337TIP3 H238586 5.547 2.464 1.330 -0.3503 0.4776 -0.8976 27338TIP3 OH238587 10.648 6.690 12.648 0.4034 -0.0293 -0.0970 27338TIP3 H138588 10.675 6.643 12.569 -0.4449 0.4899 -0.7162 27338TIP3 H238589 10.554 6.673 12.655 0.3315 0.5210 0.3946 27339TIP3 OH238590 6.995 7.948 9.554 0.3587 0.0535 -0.0382 27339TIP3 H138591 6.991 8.019 9.490 0.2296 0.8959 0.8623 27339TIP3 H238592 6.955 7.985 9.633 1.4256 -0.5868 0.8504 27340TIP3 OH238593 8.341 11.375 12.350 -0.0876 -0.5620 -0.5303 27340TIP3 H138594 8.340 11.459 12.396 1.1344 -1.1046 0.5833 27340TIP3 H238595 8.430 11.369 12.314 -0.3932 -1.0571 -1.2115 27341TIP3 OH238596 2.224 11.180 8.697 -0.2662 0.1216 -0.4706 27341TIP3 H138597 2.197 11.100 8.653 0.1645 0.3635 -1.1935 27341TIP3 H238598 2.143 11.219 8.728 -0.3986 -1.0636 0.7226 27342TIP3 OH238599 0.081 2.102 1.766 -0.4400 -0.5068 -0.5000 27342TIP3 H138600 0.061 2.012 1.738 -3.8779 -0.2759 0.7503 27342TIP3 H238601 0.011 2.124 1.828 1.4077 2.3770 0.7808 27343TIP3 OH238602 8.454 9.937 10.164 0.2216 0.5212 -0.6560 27343TIP3 H138603 8.402 9.990 10.223 0.6082 0.5609 -0.3492 27343TIP3 H238604 8.390 9.879 10.122 0.2272 -1.4571 1.8256 27344TIP3 OH238605 0.544 5.291 9.320 -0.1944 -0.2459 0.3352 27344TIP3 H138606 0.452 5.269 9.328 -0.3903 0.7100 0.7908 27344TIP3 H238607 0.567 5.334 9.402 0.8472 -1.0818 0.5191 27345TIP3 OH238608 7.066 11.504 8.222 0.5986 0.3232 0.1496 27345TIP3 H138609 7.102 11.417 8.204 -0.4721 0.2341 -1.8274 27345TIP3 H238610 6.997 11.488 8.286 0.7276 -0.2108 0.1595 27346TIP3 OH238611 1.526 8.309 12.771 -0.7106 0.0599 -0.7531 27346TIP3 H138612 1.598 8.365 12.741 -0.5866 1.0315 1.1966 27346TIP3 H238613 1.469 8.302 12.695 -0.3032 2.1898 -1.3478 27347TIP3 OH238614 4.313 9.322 11.393 0.1262 -0.2707 0.4966 27347TIP3 H138615 4.302 9.417 11.399 0.7413 -0.1456 -0.2523 27347TIP3 H238616 4.408 9.309 11.388 0.0464 -0.9278 0.5814 27348TIP3 OH238617 6.967 10.065 9.866 0.1726 0.2672 0.3447 27348TIP3 H138618 7.043 10.123 9.876 -1.7969 2.9941 0.5584 27348TIP3 H238619 6.932 10.085 9.779 1.0037 -2.7649 -0.8010 27349TIP3 OH238620 10.197 5.323 10.982 0.0766 0.6764 0.3793 27349TIP3 H138621 10.157 5.236 10.980 2.4932 -0.5404 1.1185 27349TIP3 H238622 10.250 5.327 10.903 1.5357 0.6552 1.3308 27350TIP3 OH238623 0.577 0.224 11.275 0.0947 -0.0386 -0.1424 27350TIP3 H138624 0.506 0.160 11.274 1.2864 -1.4569 0.5974 27350TIP3 H238625 0.635 0.193 11.345 2.2530 0.1154 -1.7747 27351TIP3 OH238626 6.130 1.471 3.208 -0.5636 0.3208 0.0731 27351TIP3 H138627 6.134 1.376 3.199 -0.3772 0.4957 -2.1138 27351TIP3 H238628 6.219 1.501 3.191 -1.0519 1.0104 -1.3762 27352TIP3 OH238629 11.404 10.721 3.190 -0.0597 0.1391 0.3087 27352TIP3 H138630 11.492 10.714 3.153 -0.3770 -0.5440 -0.3706 27352TIP3 H238631 11.360 10.640 3.161 -1.3401 1.1008 -0.5748 27353TIP3 OH238632 9.813 0.506 10.576 0.2645 -0.0176 0.4979 27353TIP3 H138633 9.844 0.426 10.532 -0.4747 0.6721 -1.3613 27353TIP3 H238634 9.873 0.574 10.547 -0.7265 0.6066 -0.1069 27354TIP3 OH238635 4.179 2.043 0.726 -0.0980 -0.0379 0.4308 27354TIP3 H138636 4.092 2.005 0.737 0.3180 -1.2766 -0.3948 27354TIP3 H238637 4.181 2.072 0.635 1.5731 -3.3862 -0.7433 27355TIP3 OH238638 7.463 4.766 0.162 0.5039 -0.2788 -0.7092 27355TIP3 H138639 7.374 4.801 0.162 0.4344 -0.4498 -0.3611 27355TIP3 H238640 7.516 4.836 0.125 0.2506 -0.1051 -0.7448 27356TIP3 OH238641 4.965 4.062 0.639 -0.3477 -0.0435 -0.1621 27356TIP3 H138642 4.911 4.126 0.685 0.0311 0.6631 -0.6902 27356TIP3 H238643 4.906 3.988 0.624 -1.0963 0.5979 -0.4760 27357TIP3 OH238644 2.714 9.462 1.128 0.1939 0.1517 0.5904 27357TIP3 H138645 2.665 9.461 1.045 -1.6755 0.1567 1.6456 27357TIP3 H238646 2.724 9.555 1.148 -0.7350 0.1444 1.1301 27358TIP3 OH238647 6.285 10.458 12.938 -0.0420 -0.3899 0.1777 27358TIP3 H138648 6.350 10.520 12.972 -1.1295 1.2178 -0.5578 27358TIP3 H238649 6.206 10.477 12.988 -0.6883 -0.4312 -0.8078 27359TIP3 OH238650 10.617 9.390 3.597 0.2566 -0.2055 -0.3327 27359TIP3 H138651 10.553 9.360 3.532 -0.8509 0.0302 0.6117 27359TIP3 H238652 10.695 9.337 3.581 0.2378 0.2928 -2.2592 27360TIP3 OH238653 7.705 1.365 8.869 -0.2258 0.1029 0.2007 27360TIP3 H138654 7.646 1.427 8.825 0.2215 -0.1288 -0.7499 27360TIP3 H238655 7.730 1.303 8.801 -2.5370 -2.6289 1.6360 27361TIP3 OH238656 6.988 11.179 2.898 0.4337 -0.2022 0.1592 27361TIP3 H138657 6.937 11.098 2.898 -0.9248 0.6137 0.1149 27361TIP3 H238658 7.073 11.154 2.862 -0.5627 -1.2462 -1.6231 27362TIP3 OH238659 5.629 4.837 11.660 -0.4214 -0.0123 -0.4361 27362TIP3 H138660 5.720 4.865 11.674 -0.2978 -0.0514 -1.1208 27362TIP3 H238661 5.596 4.819 11.748 0.5218 -0.8918 -0.2405 27363TIP3 OH238662 1.874 9.460 8.973 -0.4848 -0.1933 0.1216 27363TIP3 H138663 1.936 9.458 9.046 1.1753 0.4200 -1.2056 27363TIP3 H238664 1.838 9.549 8.975 -3.1954 -1.1974 2.2904 27364TIP3 OH238665 0.576 11.462 11.675 0.2121 -0.6964 0.2243 27364TIP3 H138666 0.510 11.476 11.742 -1.3292 -1.3253 -1.1049 27364TIP3 H238667 0.569 11.538 11.617 2.3708 0.4737 1.3459 27365TIP3 OH238668 1.030 8.538 1.196 -0.1678 -0.3320 0.0888 27365TIP3 H138669 1.030 8.464 1.136 0.1387 2.1702 -3.2996 27365TIP3 H238670 1.118 8.574 1.190 -0.8606 1.4485 0.0453 27366TIP3 OH238671 11.529 3.647 12.321 -0.3804 0.1548 0.2266 27366TIP3 H138672 11.548 3.579 12.387 0.0417 -0.7280 -0.7695 27366TIP3 H238673 11.489 3.718 12.371 0.2316 -0.3445 1.4943 27367TIP3 OH238674 8.700 6.893 1.232 -0.5753 -0.3572 0.1954 27367TIP3 H138675 8.624 6.887 1.291 0.3045 -0.1554 1.3825 27367TIP3 H238676 8.774 6.866 1.286 0.3179 0.1948 -0.7269 27368TIP3 OH238677 11.610 8.510 8.726 0.4215 0.4032 -0.0804 27368TIP3 H138678 11.677 8.550 8.670 0.2489 0.0247 -0.5711 27368TIP3 H238679 11.575 8.582 8.778 2.8328 0.2560 1.9239 27369TIP3 OH238680 3.376 6.307 2.375 -0.3291 -0.1371 0.0040 27369TIP3 H138681 3.370 6.288 2.281 -1.2548 -0.2239 0.0721 27369TIP3 H238682 3.467 6.336 2.387 0.5611 -2.4762 -0.4773 27370TIP3 OH238683 5.488 0.225 3.071 -0.4582 -0.0924 -0.1474 27370TIP3 H138684 5.534 0.218 3.154 1.2373 -1.5765 -1.1461 27370TIP3 H238685 5.479 0.320 3.057 2.5293 0.3140 0.0378 27371TIP3 OH238686 8.540 6.832 10.258 -0.3475 -0.5560 0.3775 27371TIP3 H138687 8.565 6.745 10.289 -0.7306 -0.3810 1.2136 27371TIP3 H238688 8.495 6.872 10.333 -0.5346 0.2094 -0.1322 27372TIP3 OH238689 6.508 7.591 2.720 0.0070 0.2364 0.2415 27372TIP3 H138690 6.541 7.580 2.631 1.4079 1.1660 0.5984 27372TIP3 H238691 6.514 7.504 2.759 -0.6543 -0.1810 -0.5830 27373TIP3 OH238692 3.669 3.180 0.237 -0.6011 -0.5622 0.1755 27373TIP3 H138693 3.697 3.258 0.189 -1.0321 -0.1805 0.5339 27373TIP3 H238694 3.597 3.144 0.185 -1.5357 0.2460 0.8781 27374TIP3 OH238695 5.322 11.830 11.972 0.1789 -0.3854 -0.0494 27374TIP3 H138696 5.315 11.869 11.884 0.9824 -4.9783 -2.4787 27374TIP3 H238697 5.231 11.825 12.002 -0.4875 -1.1317 -1.9675 27375TIP3 OH238698 6.925 10.932 8.852 -0.5879 -0.2378 -0.2959 27375TIP3 H138699 6.879 10.998 8.798 -0.4160 -0.5288 -0.8034 27375TIP3 H238700 6.872 10.853 8.844 -0.7986 -0.1621 0.3215 27376TIP3 OH238701 2.612 8.870 8.478 0.0060 -0.7343 0.3722 27376TIP3 H138702 2.705 8.891 8.482 0.0028 -0.9227 1.6049 27376TIP3 H238703 2.573 8.944 8.431 0.5491 0.1530 1.2846 27377TIP3 OH238704 8.131 7.305 1.665 -0.1761 0.1995 0.4572 27377TIP3 H138705 8.073 7.239 1.703 -0.4533 0.1253 -0.0925 27377TIP3 H238706 8.183 7.336 1.739 0.7944 -1.4585 0.5232 27378TIP3 OH238707 10.718 7.648 9.254 -0.5508 0.1940 0.3863 27378TIP3 H138708 10.764 7.686 9.180 0.8183 1.0630 1.6179 27378TIP3 H238709 10.663 7.719 9.287 -4.1784 -1.2697 -2.0170 27379TIP3 OH238710 9.154 10.693 2.364 -0.0767 -0.1099 0.2586 27379TIP3 H138711 9.183 10.758 2.428 1.2251 -0.3805 -0.0144 27379TIP3 H238712 9.090 10.739 2.310 1.9989 1.5286 -0.9719 27380TIP3 OH238713 1.391 5.894 0.901 0.0542 -0.4203 0.6935 27380TIP3 H138714 1.368 5.803 0.919 -1.2992 -0.4121 -0.8035 27380TIP3 H238715 1.320 5.944 0.940 -0.3493 -0.1482 -0.3572 27381TIP3 OH238716 1.340 9.737 12.773 0.2552 -0.0932 -0.1692 27381TIP3 H138717 1.250 9.767 12.789 0.2321 0.0391 -0.5212 27381TIP3 H238718 1.330 9.667 12.708 0.5241 1.0274 -1.4821 27382TIP3 OH238719 5.283 1.141 3.206 0.6503 0.0577 -0.0429 27382TIP3 H138720 5.333 1.083 3.263 1.8387 1.2681 0.1871 27382TIP3 H238721 5.296 1.106 3.118 -1.0810 -1.7426 0.3494 27383TIP3 OH238722 5.110 1.487 10.619 -0.4486 -0.3310 -0.2533 27383TIP3 H138723 5.182 1.454 10.674 -1.1810 0.5128 1.3029 27383TIP3 H238724 5.127 1.581 10.612 -0.3020 -0.4413 -1.6401 27384TIP3 OH238725 4.700 4.172 0.403 -0.0088 -0.1592 -0.4801 27384TIP3 H138726 4.732 4.120 0.477 -1.6886 -0.4681 0.0740 27384TIP3 H238727 4.716 4.117 0.326 0.4209 -0.4685 -0.1696 27385TIP3 OH238728 3.145 5.956 10.496 -0.5851 0.0015 -0.4641 27385TIP3 H138729 3.050 5.941 10.504 -0.1945 -2.6351 -0.1521 27385TIP3 H238730 3.167 5.930 10.407 0.0301 -0.6038 -0.1439 27386TIP3 OH238731 10.312 10.292 12.673 -0.0328 -0.5072 -0.6035 27386TIP3 H138732 10.379 10.268 12.609 -0.2970 -1.1323 -0.6553 27386TIP3 H238733 10.277 10.208 12.703 0.0947 -0.2248 0.3706 27387TIP3 OH238734 1.302 1.461 1.236 -0.0106 0.4060 -0.4921 27387TIP3 H138735 1.218 1.468 1.192 -0.6680 -0.7125 0.5107 27387TIP3 H238736 1.280 1.461 1.330 1.1909 1.0862 -0.1831 27388TIP3 OH238737 10.268 11.032 0.111 -0.1705 0.1071 0.0852 27388TIP3 H138738 10.231 11.036 0.023 -1.9969 0.0233 0.8007 27388TIP3 H238739 10.300 10.942 0.120 0.6367 0.3107 -0.7170 27389TIP3 OH238740 7.457 4.924 10.538 -0.3998 -0.0713 -0.0172 27389TIP3 H138741 7.426 4.849 10.487 -0.1457 0.2755 -0.7069 27389TIP3 H238742 7.502 4.886 10.613 1.3104 -0.6649 -1.2882 27390TIP3 OH238743 9.551 9.287 0.937 0.6114 0.2295 0.4008 27390TIP3 H138744 9.646 9.282 0.923 0.6527 1.8252 -0.1803 27390TIP3 H238745 9.513 9.270 0.852 0.3624 -0.5647 0.6680 27391TIP3 OH238746 7.443 11.231 11.073 0.5434 -0.2590 -0.5514 27391TIP3 H138747 7.418 11.299 11.135 0.9356 0.0403 -0.7212 27391TIP3 H238748 7.374 11.233 11.006 0.7184 0.1804 -0.7180 27392TIP3 OH238749 8.361 8.317 10.371 -0.3019 -0.1328 -0.2858 27392TIP3 H138750 8.270 8.294 10.386 -0.3557 -0.3527 -0.8973 27392TIP3 H238751 8.369 8.408 10.398 -0.8678 0.0961 -0.8563 27393TIP3 OH238752 6.118 11.232 11.067 -0.4745 -0.7415 0.1437 27393TIP3 H138753 6.124 11.137 11.062 0.5848 -0.6670 -0.1808 27393TIP3 H238754 6.153 11.263 10.984 0.2093 -0.0434 0.6734 27394TIP3 OH238755 9.200 0.339 12.131 -0.3532 0.2240 0.1934 27394TIP3 H138756 9.123 0.362 12.183 -1.3176 -1.0448 -0.6153 27394TIP3 H238757 9.170 0.339 12.041 1.1147 1.6317 -0.3438 27395TIP3 OH238758 11.851 4.474 0.363 0.3974 0.0113 0.0388 27395TIP3 H138759 11.775 4.416 0.357 -0.2143 0.8369 -0.2958 27395TIP3 H238760 11.924 4.416 0.385 -0.4131 -0.7259 0.8297 27396TIP3 OH238761 4.774 11.667 9.669 -0.0451 -0.4122 -0.8217 27396TIP3 H138762 4.710 11.739 9.677 0.1061 -0.2950 -0.6521 27396TIP3 H238763 4.742 11.615 9.595 0.0102 -0.0018 -1.1414 27397TIP3 OH238764 0.951 3.051 2.985 0.0129 -0.0843 0.0931 27397TIP3 H138765 0.991 3.133 3.015 1.5647 -1.3259 1.5864 27397TIP3 H238766 0.883 3.032 3.049 1.5583 -1.3802 1.4057 27398TIP3 OH238767 8.297 1.455 3.251 0.1920 0.0272 -0.4917 27398TIP3 H138768 8.307 1.526 3.314 -0.8491 -1.5987 1.6562 27398TIP3 H238769 8.374 1.400 3.264 1.8086 1.4582 -3.2616 27399TIP3 OH238770 7.066 6.943 9.394 -0.5046 -0.2435 -0.6052 27399TIP3 H138771 7.131 6.982 9.452 -1.2582 -0.2154 0.2432 27399TIP3 H238772 7.107 6.944 9.307 -0.6443 2.8545 -0.7433 27400TIP3 OH238773 5.921 5.632 0.866 0.5489 -0.0085 0.0954 27400TIP3 H138774 5.896 5.559 0.810 -0.1853 0.7194 -0.5586 27400TIP3 H238775 5.989 5.678 0.817 0.6633 0.0209 0.2820 27401TIP3 OH238776 0.541 9.471 1.102 -0.0223 0.2901 -0.4880 27401TIP3 H138777 0.574 9.548 1.149 0.3290 -0.1458 -0.0079 27401TIP3 H238778 0.448 9.489 1.087 -0.3317 0.1039 1.0707 27402TIP3 OH238779 9.162 8.384 0.505 -0.7579 0.5233 0.4925 27402TIP3 H138780 9.244 8.423 0.476 -0.9065 1.0496 0.7588 27402TIP3 H238781 9.129 8.444 0.572 -1.5948 0.5807 0.0503 27403TIP3 OH238782 3.154 2.566 9.013 -0.0212 -1.2530 -0.8572 27403TIP3 H138783 3.114 2.504 8.952 2.4713 -1.8362 -2.0208 27403TIP3 H238784 3.079 2.605 9.059 -1.8628 -2.6404 -2.4624 27404TIP3 OH238785 1.917 9.212 8.874 -0.0174 0.3699 1.1210 27404TIP3 H138786 1.909 9.300 8.911 -0.3218 0.2503 1.3443 27404TIP3 H238787 1.870 9.156 8.936 0.2887 0.0317 1.0510 27405TIP3 OH238788 5.641 7.275 12.350 0.1022 0.0637 -0.1335 27405TIP3 H138789 5.726 7.315 12.333 -0.2879 -0.3115 -3.4628 27405TIP3 H238790 5.654 7.182 12.332 -0.1023 -0.7903 3.3368 27406TIP3 OH238791 10.542 2.016 9.971 0.3682 0.4034 0.6037 27406TIP3 H138792 10.493 1.933 9.972 1.7926 -0.5433 -0.9767 27406TIP3 H238793 10.519 2.055 9.886 2.1152 0.0501 -0.0581 27407TIP3 OH238794 3.594 2.556 0.775 -0.5644 0.0410 0.0887 27407TIP3 H138795 3.643 2.630 0.811 0.3518 -0.5793 0.1432 27407TIP3 H238796 3.637 2.537 0.692 -0.2314 -0.9705 0.4775 27408TIP3 OH238797 9.432 5.758 10.076 0.3350 0.1838 -0.1320 27408TIP3 H138798 9.371 5.719 10.014 -1.1779 2.3597 -0.1339 27408TIP3 H238799 9.396 5.737 10.162 0.1779 0.5599 -0.1042 27409TIP3 OH238800 9.014 4.884 10.329 -0.4635 0.1654 0.1058 27409TIP3 H138801 8.981 4.955 10.385 -0.9570 -0.4484 0.6193 27409TIP3 H238802 9.052 4.822 10.391 1.3046 0.6593 -0.4510 27410TIP3 OH238803 2.915 2.404 12.594 0.1535 -0.0134 -0.2764 27410TIP3 H138804 2.934 2.366 12.508 -0.0924 -1.3513 0.2273 27410TIP3 H238805 2.820 2.393 12.604 0.1608 0.2674 0.1060 27411TIP3 OH238806 5.930 1.551 1.922 0.7915 0.1146 -0.2256 27411TIP3 H138807 5.918 1.646 1.914 -0.9820 -0.0739 -0.1547 27411TIP3 H238808 5.878 1.514 1.851 -1.0754 -0.8979 1.5523 27412TIP3 OH238809 11.044 6.376 2.463 0.8614 0.1155 -0.4736 27412TIP3 H138810 11.135 6.353 2.445 1.1141 -1.6241 2.4092 27412TIP3 H238811 11.048 6.453 2.520 0.3607 1.4615 -2.1672 27413TIP3 OH238812 4.072 8.572 9.051 -0.4792 -0.2652 -0.0415 27413TIP3 H138813 4.142 8.507 9.042 -0.1242 0.2375 -1.2746 27413TIP3 H238814 4.105 8.648 9.002 -1.1232 0.6360 0.8903 27414TIP3 OH238815 11.787 9.211 9.563 -0.1895 0.0804 -0.3861 27414TIP3 H138816 11.777 9.117 9.577 -1.4666 0.4117 1.3552 27414TIP3 H238817 11.871 9.232 9.604 -0.7624 -0.0528 0.9185 27415TIP3 OH238818 7.211 4.971 0.522 0.1158 0.0045 0.5527 27415TIP3 H138819 7.214 5.001 0.613 -1.5225 1.8035 0.1016 27415TIP3 H238820 7.289 4.917 0.511 0.6999 0.2943 2.8326 27416TIP3 OH238821 11.258 6.042 1.152 0.9177 -0.3230 0.7306 27416TIP3 H138822 11.244 6.135 1.169 -0.7696 -0.2495 -0.8017 27416TIP3 H238823 11.208 6.025 1.072 2.9913 -2.0575 -0.2865 27417TIP3 OH238824 6.591 0.506 10.867 0.2777 0.1279 -0.6481 27417TIP3 H138825 6.586 0.529 10.960 0.7933 1.3936 -0.9179 27417TIP3 H238826 6.502 0.481 10.844 0.4531 -1.9009 0.5870 27418TIP3 OH238827 2.026 5.945 11.185 -0.5425 0.6152 0.1706 27418TIP3 H138828 1.988 6.006 11.248 0.7338 0.8983 0.7056 27418TIP3 H238829 2.088 5.998 11.135 -0.6818 0.1266 -0.5378 27419TIP3 OH238830 3.118 8.031 12.606 0.5746 0.2829 -0.1550 27419TIP3 H138831 3.143 8.109 12.656 0.1718 -0.8850 2.0047 27419TIP3 H238832 3.184 7.966 12.628 -1.2750 -1.2124 1.4216 27420TIP3 OH238833 6.799 3.023 12.689 0.0324 0.4793 -0.5497 27420TIP3 H138834 6.870 2.989 12.742 0.4926 -0.6819 -1.8386 27420TIP3 H238835 6.798 3.117 12.707 -1.0124 -0.0311 2.8379 27421TIP3 OH238836 7.529 7.058 9.659 0.3599 -0.1847 0.3956 27421TIP3 H138837 7.510 7.107 9.738 -3.3424 -1.2457 0.3608 27421TIP3 H238838 7.573 6.978 9.689 -0.8517 -0.4906 1.4113 27422TIP3 OH238839 4.190 1.055 0.533 0.0441 -0.1394 0.0082 27422TIP3 H138840 4.265 1.082 0.586 1.2318 -0.7082 -1.2965 27422TIP3 H238841 4.117 1.048 0.594 0.3870 2.9482 0.9383 27423TIP3 OH238842 11.276 10.286 2.647 -0.5219 -0.0538 0.1662 27423TIP3 H138843 11.353 10.250 2.602 -1.6021 -1.8998 -0.3001 27423TIP3 H238844 11.312 10.355 2.704 1.1716 0.7785 -1.7700 27424TIP3 OH238845 6.900 0.142 12.441 0.2519 0.0089 -0.4034 27424TIP3 H138846 6.860 0.058 12.463 0.5953 -0.7142 -2.3446 27424TIP3 H238847 6.939 0.128 12.355 -0.0780 2.2919 -0.9959 27425TIP3 OH238848 8.899 3.119 4.428 0.4235 0.0860 0.3191 27425TIP3 H138849 8.948 3.078 4.357 0.8845 -0.2423 0.8176 27425TIP3 H238850 8.831 3.056 4.451 1.0728 -0.3793 1.0207 27426TIP3 OH238851 5.905 5.925 4.606 -0.1233 0.5592 0.0680 27426TIP3 H138852 5.944 5.893 4.687 -1.3220 1.7875 1.1864 27426TIP3 H238853 5.818 5.884 4.604 -0.6206 1.5834 0.1174 27427TIP3 OH238854 5.919 2.962 8.126 -0.3633 0.9135 -0.1515 27427TIP3 H138855 5.994 3.006 8.085 0.3330 0.5640 0.7349 27427TIP3 H238856 5.864 3.034 8.158 0.3796 1.1691 0.5904 27428TIP3 OH238857 8.252 5.148 3.600 0.2157 0.4329 -0.0650 27428TIP3 H138858 8.216 5.086 3.663 1.2648 -1.3205 -1.0987 27428TIP3 H238859 8.345 5.152 3.620 0.4380 0.4214 -1.0320 27429TIP3 OH238860 2.197 1.081 8.229 -0.1598 0.0103 0.2676 27429TIP3 H138861 2.152 1.153 8.184 1.9921 0.3750 -1.4411 27429TIP3 H238862 2.165 1.002 8.185 0.0234 0.1878 -0.1925 27430TIP3 OH238863 10.794 11.681 8.401 -0.2244 -0.3286 0.0232 27430TIP3 H138864 10.871 11.670 8.345 -0.4904 1.8476 -0.8777 27430TIP3 H238865 10.826 11.660 8.489 1.1892 -0.2782 -0.4391 27431TIP3 OH238866 9.913 7.877 9.048 0.8822 0.0493 -0.6270 27431TIP3 H138867 9.992 7.920 9.016 -0.4375 2.5537 -0.7900 27431TIP3 H238868 9.846 7.945 9.044 -1.2835 -1.9666 -0.4411 27432TIP3 OH238869 5.194 8.965 0.894 0.0706 -0.0862 0.3902 27432TIP3 H138870 5.167 8.879 0.928 -2.2280 0.3935 -0.0720 27432TIP3 H238871 5.145 9.028 0.946 1.7853 0.9844 0.7608 27433TIP3 OH238872 11.251 6.963 0.005 -0.4342 -0.8972 0.2425 27433TIP3 H138873 11.277 6.899 -0.061 0.0112 -1.0514 0.5596 27433TIP3 H238874 11.317 6.954 0.074 0.2239 0.5931 -0.1504 27434TIP3 OH238875 10.015 8.874 11.008 -0.1144 -0.3618 -0.5809 27434TIP3 H138876 10.040 8.782 11.004 0.2925 -0.2299 -1.1077 27434TIP3 H238877 9.935 8.880 10.956 -1.2168 -0.7568 0.9908 27435TIP3 OH238878 0.804 9.926 12.368 -0.1060 0.2824 -0.2978 27435TIP3 H138879 0.737 9.929 12.300 -0.9337 0.5548 0.5111 27435TIP3 H238880 0.884 9.904 12.321 -0.7369 0.0384 -1.2984 27436TIP3 OH238881 2.732 1.009 3.391 0.2666 -0.4678 0.0453 27436TIP3 H138882 2.673 0.963 3.451 -0.5431 0.7949 0.2524 27436TIP3 H238883 2.676 1.035 3.317 0.2498 1.7568 0.7762 27437TIP3 OH238884 1.729 2.158 9.291 -0.2865 -0.4473 -0.1866 27437TIP3 H138885 1.657 2.141 9.351 0.4050 -1.8851 0.2980 27437TIP3 H238886 1.717 2.094 9.220 -0.1396 0.0906 -0.7097 27438TIP3 OH238887 7.731 0.383 12.491 -0.4489 0.1337 -0.7505 27438TIP3 H138888 7.644 0.353 12.464 -1.1562 2.0173 -0.7005 27438TIP3 H238889 7.790 0.313 12.462 -1.8975 -0.9236 -1.2994 27439TIP3 OH238890 4.647 6.022 10.972 0.4636 -0.3212 0.0130 27439TIP3 H138891 4.628 6.031 10.879 0.9665 0.0150 -0.0592 27439TIP3 H238892 4.567 6.050 11.016 -0.1034 -1.3379 -0.3236 27440TIP3 OH238893 11.461 8.711 3.330 0.4895 0.2761 -0.1473 27440TIP3 H138894 11.489 8.802 3.333 0.6794 0.1915 1.0280 27440TIP3 H238895 11.539 8.663 3.304 1.6484 0.0208 3.2993 27441TIP3 OH238896 11.068 4.043 11.492 0.3580 0.1781 0.4042 27441TIP3 H138897 11.107 4.100 11.558 -0.1043 1.6263 -0.5227 27441TIP3 H238898 11.125 3.967 11.489 1.6237 1.0698 0.9308 27442TIP3 OH238899 7.852 11.880 3.364 0.5451 0.3343 -0.9887 27442TIP3 H138900 7.795 11.819 3.410 2.5199 -0.1258 1.0153 27442TIP3 H238901 7.826 11.967 3.397 1.7791 0.0305 0.9557 27443TIP3 OH238902 2.106 8.391 12.974 -0.0889 -0.0882 0.1841 27443TIP3 H138903 2.110 8.471 12.921 -1.0554 -0.6439 -0.7453 27443TIP3 H238904 2.087 8.321 12.912 -2.3430 -0.6146 1.3809 27444TIP3 OH238905 0.924 11.298 4.257 0.1912 -0.5684 0.7502 27444TIP3 H138906 0.841 11.253 4.271 -0.0321 -0.4517 -0.1151 27444TIP3 H238907 0.912 11.384 4.298 -0.7086 0.0448 -0.7214 27445TIP3 OH238908 5.013 7.438 12.582 0.3554 -0.3372 -0.2156 27445TIP3 H138909 5.093 7.463 12.537 0.9127 -0.5330 0.6529 27445TIP3 H238910 4.945 7.446 12.515 1.2394 -1.1473 -1.2471 27446TIP3 OH238911 0.350 2.867 1.174 -0.2206 -0.2158 0.1773 27446TIP3 H138912 0.330 2.953 1.137 -0.1079 0.3149 1.3017 27446TIP3 H238913 0.391 2.886 1.258 -0.7899 -1.3760 0.7436 27447TIP3 OH238914 8.353 2.358 8.804 -0.0757 -0.4236 -0.1958 27447TIP3 H138915 8.350 2.271 8.764 -0.0055 -0.4787 -0.0825 27447TIP3 H238916 8.276 2.361 8.860 -0.2388 -0.3019 -0.4238 27448TIP3 OH238917 1.561 4.089 2.770 0.1648 -0.4493 -0.0780 27448TIP3 H138918 1.536 3.997 2.776 -0.1528 -0.5928 -2.5214 27448TIP3 H238919 1.493 4.130 2.716 0.5928 1.0964 0.4947 27449TIP3 OH238920 9.694 5.144 10.449 -0.2285 -0.7105 0.5035 27449TIP3 H138921 9.744 5.101 10.380 -1.3731 0.4078 -1.0992 27449TIP3 H238922 9.610 5.098 10.451 -1.1019 0.7756 -0.5612 27450TIP3 OH238923 10.980 10.908 1.893 0.4543 -0.8683 0.3856 27450TIP3 H138924 10.967 10.818 1.863 0.5735 -0.7494 -0.0408 27450TIP3 H238925 10.944 10.910 1.981 -0.3382 -1.1195 0.0727 27451TIP3 OH238926 1.861 2.503 3.242 0.5397 -0.0363 0.0157 27451TIP3 H138927 1.879 2.431 3.182 0.5977 0.2912 -0.3662 27451TIP3 H238928 1.938 2.507 3.299 -0.2293 -1.4011 1.1967 27452TIP3 OH238929 2.136 3.908 10.182 0.4605 0.1574 0.3039 27452TIP3 H138930 2.174 3.975 10.239 2.4739 -0.9121 0.3225 27452TIP3 H238931 2.127 3.952 10.097 2.1577 0.4007 0.2043 27453TIP3 OH238932 9.560 8.594 8.330 -0.1814 0.1252 0.2249 27453TIP3 H138933 9.618 8.608 8.405 -2.4798 -0.5989 2.2303 27453TIP3 H238934 9.577 8.669 8.273 2.9095 -0.2020 0.5030 27454TIP3 OH238935 10.899 4.111 11.825 0.0870 -0.1110 0.7835 27454TIP3 H138936 10.846 4.124 11.746 -0.0581 0.7300 1.0103 27454TIP3 H238937 10.919 4.017 11.825 0.2591 -0.0927 -0.3522 27455TIP3 OH238938 8.981 5.796 10.139 0.3314 -0.4664 -0.4752 27455TIP3 H138939 8.955 5.706 10.158 0.0765 -0.7385 -1.9925 27455TIP3 H238940 8.944 5.815 10.053 -1.4274 1.8276 0.6563 27456TIP3 OH238941 6.909 4.413 8.462 -0.1696 0.0911 0.1799 27456TIP3 H138942 6.954 4.462 8.393 0.4357 -0.7209 -0.0154 27456TIP3 H238943 6.828 4.383 8.422 -0.4983 0.8380 0.2699 27457TIP3 OH238944 10.460 7.031 9.115 0.3994 -0.0297 0.1225 27457TIP3 H138945 10.389 7.034 9.050 -0.9250 -0.6998 1.4730 27457TIP3 H238946 10.473 7.122 9.141 -1.5005 -0.0577 1.3896 27458TIP3 OH238947 4.003 3.153 9.003 0.1630 -0.1936 0.0166 27458TIP3 H138948 4.071 3.216 8.978 -0.8535 1.3501 0.9319 27458TIP3 H238949 3.936 3.207 9.046 -1.4900 -1.6926 -0.5651 27459TIP3 OH238950 10.814 4.218 0.826 -0.4269 -0.5467 0.3993 27459TIP3 H138951 10.903 4.189 0.847 1.0991 2.2289 -1.5322 27459TIP3 H238952 10.808 4.211 0.731 -2.0669 -0.0918 0.4337 27460TIP3 OH238953 5.334 5.782 12.613 -0.0104 0.2458 -0.4040 27460TIP3 H138954 5.301 5.852 12.669 0.1119 0.7832 -0.9842 27460TIP3 H238955 5.302 5.804 12.526 -0.3933 -0.7065 -0.5166 27461TIP3 OH238956 2.383 6.926 3.450 0.5203 0.3496 -0.1138 27461TIP3 H138957 2.445 6.900 3.381 0.5790 -3.0314 1.0346 27461TIP3 H238958 2.298 6.927 3.407 0.5428 -1.8483 -0.3048 27462TIP3 OH238959 0.038 5.492 11.952 -0.1341 -0.1765 0.3596 27462TIP3 H138960 0.067 5.522 12.038 -1.4575 -0.6758 1.0043 27462TIP3 H238961 0.052 5.568 11.895 0.6828 0.1867 1.0174 27463TIP3 OH238962 8.567 7.322 9.990 0.7098 -0.3651 0.1729 27463TIP3 H138963 8.589 7.330 9.897 -1.2819 0.1913 -0.3142 27463TIP3 H238964 8.619 7.390 10.033 -0.4831 1.3926 -0.9909 27464TIP3 OH238965 9.849 7.478 10.017 0.4116 -0.6051 -0.3382 27464TIP3 H138966 9.893 7.422 10.081 -3.4508 -1.9391 1.4814 27464TIP3 H238967 9.839 7.422 9.940 0.6222 -0.8296 -0.2054 27465TIP3 OH238968 8.542 8.941 9.054 -0.2363 0.5068 -0.1910 27465TIP3 H138969 8.531 8.884 9.130 2.4971 -0.8007 -0.6421 27465TIP3 H238970 8.577 9.023 9.090 2.3006 -0.5638 -0.0536 27466TIP3 OH238971 8.109 8.810 3.118 -0.9572 -0.4537 -0.1244 27466TIP3 H138972 8.041 8.859 3.073 -0.4764 0.1531 -0.1964 27466TIP3 H238973 8.190 8.835 3.074 -0.3512 0.8761 1.6329 27467TIP3 OH238974 9.442 3.472 12.274 0.7570 0.1518 -0.4450 27467TIP3 H138975 9.489 3.407 12.325 0.6310 0.8282 0.5644 27467TIP3 H238976 9.418 3.427 12.193 -0.1676 -1.3595 0.6218 27468TIP3 OH238977 6.681 1.023 3.012 0.2216 1.2890 0.1295 27468TIP3 H138978 6.600 1.031 2.962 0.3960 -0.1960 -0.4222 27468TIP3 H238979 6.656 1.049 3.101 -1.3402 -0.8257 0.3812 27469TIP3 OH238980 11.156 8.050 12.569 -0.0826 0.6070 0.1291 27469TIP3 H138981 11.185 8.077 12.656 -0.2694 0.2863 0.2938 27469TIP3 H238982 11.066 8.021 12.582 -0.8143 2.4294 -0.5363 27470TIP3 OH238983 2.320 1.479 8.652 -0.0830 0.2905 0.1179 27470TIP3 H138984 2.229 1.467 8.678 -0.1463 -1.4683 -0.7440 27470TIP3 H238985 2.371 1.461 8.731 -0.4546 0.3251 0.3664 27471TIP3 OH238986 11.232 10.361 0.024 -0.3837 -0.2565 0.1469 27471TIP3 H138987 11.317 10.319 0.010 0.1145 0.5033 0.8165 27471TIP3 H238988 11.253 10.448 0.058 -1.4158 0.3107 -0.6192 27472TIP3 OH238989 7.692 4.098 11.697 -0.3979 -0.3974 -0.3254 27472TIP3 H138990 7.774 4.136 11.729 1.3120 -3.0206 -1.3032 27472TIP3 H238991 7.684 4.132 11.608 -1.2983 1.1326 0.3004 27473TIP3 OH238992 9.255 3.604 0.316 -0.6144 -0.1526 -0.2878 27473TIP3 H138993 9.280 3.678 0.372 0.2910 -0.9693 0.4199 27473TIP3 H238994 9.193 3.554 0.369 1.4078 -1.7723 0.6757 27474TIP3 OH238995 8.122 5.365 11.372 0.0019 0.2819 0.0837 27474TIP3 H138996 8.098 5.384 11.462 -0.9853 -1.9400 0.3662 27474TIP3 H238997 8.041 5.379 11.322 -0.2601 -1.2071 0.0378 27475TIP3 OH238998 7.608 7.865 0.735 -0.0353 0.7202 -0.0302 27475TIP3 H138999 7.667 7.910 0.675 0.8285 0.6542 0.7612 27475TIP3 H239000 7.665 7.827 0.802 -0.9605 0.5877 0.7019 27476TIP3 OH239001 3.942 10.211 9.147 0.7306 0.0714 -0.4267 27476TIP3 H139002 3.993 10.291 9.144 2.0536 -0.5562 2.3672 27476TIP3 H239003 4.007 10.141 9.157 -0.4282 -1.3232 -2.0278 27477TIP3 OH239004 4.556 0.068 1.549 0.8778 0.3306 -0.1493 27477TIP3 H139005 4.539 0.030 1.463 -1.4812 -0.1420 0.4722 27477TIP3 H239006 4.534 0.161 1.539 -1.2241 -0.0628 0.3520 27478TIP3 OH239007 0.421 10.223 10.297 -0.3517 -0.2331 -0.2113 27478TIP3 H139008 0.389 10.244 10.385 -3.4399 2.5392 -1.7476 27478TIP3 H239009 0.390 10.296 10.243 1.8681 -1.5402 -3.5440 27479TIP3 OH239010 11.729 3.666 4.419 -0.2273 0.6638 0.1541 27479TIP3 H139011 11.808 3.701 4.377 0.1437 -0.8374 -0.4785 27479TIP3 H239012 11.712 3.724 4.492 0.0446 2.4456 -1.1434 27480TIP3 OH239013 7.077 2.647 3.179 0.7561 -1.0553 0.2312 27480TIP3 H139014 7.017 2.716 3.150 0.6801 -1.0277 0.4547 27480TIP3 H239015 7.164 2.677 3.152 0.8813 -0.2764 1.4180 27481TIP3 OH239016 7.158 9.118 3.931 -0.1526 -0.4806 0.5347 27481TIP3 H139017 7.156 9.049 3.997 1.8814 0.9528 2.2433 27481TIP3 H239018 7.213 9.082 3.861 1.6012 -0.3724 1.7837 27482TIP3 OH239019 9.337 3.207 11.638 -0.1365 -0.1323 0.6130 27482TIP3 H139020 9.399 3.263 11.590 -0.0187 -1.6763 -1.1489 27482TIP3 H239021 9.393 3.145 11.684 -0.3282 -0.8049 -0.0482 27483TIP3 OH239022 2.510 0.087 0.436 0.1094 -0.1392 0.0035 27483TIP3 H139023 2.437 0.026 0.433 -0.1519 0.2094 -2.4971 27483TIP3 H239024 2.542 0.081 0.526 -2.5208 -0.8149 0.9737 27484TIP3 OH239025 6.994 3.251 3.273 0.0627 -0.2656 0.8123 27484TIP3 H139026 6.943 3.194 3.216 -1.3877 2.0939 -0.4151 27484TIP3 H239027 6.948 3.247 3.358 -1.4927 0.8222 0.0751 27485TIP3 OH239028 7.240 7.118 12.628 0.7494 0.0868 -0.2392 27485TIP3 H139029 7.148 7.116 12.603 0.3860 2.6840 0.6143 27485TIP3 H239030 7.266 7.026 12.632 -1.2284 -0.6614 -2.4469 27486TIP3 OH239031 6.095 6.435 3.893 0.1475 0.0881 -0.2023 27486TIP3 H139032 6.101 6.504 3.959 1.5157 -0.5451 0.3821 27486TIP3 H239033 6.035 6.469 3.827 -0.2735 1.2504 0.7565 27487TIP3 OH239034 3.519 11.257 2.896 -0.2219 0.2877 -0.2310 27487TIP3 H139035 3.503 11.324 2.830 0.2249 -0.7408 -1.4064 27487TIP3 H239036 3.432 11.223 2.917 -0.2652 -0.2996 -1.2908 27488TIP3 OH239037 5.161 8.387 9.916 0.4478 0.2457 -0.0299 27488TIP3 H139038 5.114 8.388 9.999 -0.5641 -0.0058 -0.5824 27488TIP3 H239039 5.177 8.295 9.898 -0.8138 0.1642 -0.8965 27489TIP3 OH239040 10.591 6.292 12.690 -0.1147 -0.1844 0.0377 27489TIP3 H139041 10.647 6.215 12.697 -0.6015 -0.5817 -0.3160 27489TIP3 H239042 10.534 6.287 12.768 -1.3434 -1.1786 -0.8811 27490TIP3 OH239043 8.912 1.850 11.962 -0.0029 -0.3253 0.3897 27490TIP3 H139044 8.928 1.926 12.017 -1.8300 -0.1803 0.8035 27490TIP3 H239045 8.996 1.830 11.922 0.7545 1.2199 1.1503 27491TIP3 OH239046 0.591 10.677 1.597 -0.2041 -0.2524 -0.2138 27491TIP3 H139047 0.593 10.639 1.685 0.5580 -0.1595 -0.1844 27491TIP3 H239048 0.644 10.618 1.544 -1.9256 -1.1824 -0.9981 27492TIP3 OH239049 4.415 10.984 12.081 -0.4844 -0.1998 -0.1985 27492TIP3 H139050 4.438 11.035 12.003 0.4731 -1.3423 -0.6965 27492TIP3 H239051 4.360 10.913 12.048 -2.1440 0.6814 0.5500 27493TIP3 OH239052 9.469 7.297 0.865 -0.1273 0.5826 -0.2890 27493TIP3 H139053 9.543 7.263 0.814 0.5156 0.4047 0.7278 27493TIP3 H239054 9.395 7.243 0.839 0.2974 0.1757 -0.6780 27494TIP3 OH239055 11.405 11.449 9.381 -0.1514 0.3308 0.1546 27494TIP3 H139056 11.445 11.426 9.297 -2.1891 -0.7775 -0.5877 27494TIP3 H239057 11.456 11.524 9.412 0.9492 0.4840 -1.8399 27495TIP3 OH239058 6.291 9.915 1.030 0.3674 0.5677 -0.0162 27495TIP3 H139059 6.327 9.828 1.049 0.0868 0.6911 1.1460 27495TIP3 H239060 6.360 9.976 1.057 -0.3914 0.7770 1.5498 27496TIP3 OH239061 5.351 0.415 9.219 -0.8903 -0.0031 0.3814 27496TIP3 H139062 5.330 0.333 9.174 -0.7174 0.1477 0.0177 27496TIP3 H239063 5.326 0.400 9.310 -2.8299 0.2515 -0.0714 27497TIP3 OH239064 9.701 4.281 10.414 -0.3601 0.2240 0.1889 27497TIP3 H139065 9.697 4.374 10.389 -2.1256 0.5358 1.4681 27497TIP3 H239066 9.757 4.280 10.492 -0.1523 0.1699 0.0406 27498TIP3 OH239067 11.667 8.362 10.906 -0.1355 -0.1457 0.1484 27498TIP3 H139068 11.649 8.456 10.904 -0.0259 -0.1154 0.5274 27498TIP3 H239069 11.696 8.345 10.996 -0.9334 -0.6837 0.3103 27499TIP3 OH239070 9.586 7.706 8.738 -0.0648 0.0179 0.3356 27499TIP3 H139071 9.668 7.718 8.785 -0.3055 -0.7596 0.9953 27499TIP3 H239072 9.611 7.700 8.646 0.6583 -0.5704 0.5630 27500TIP3 OH239073 9.742 9.961 1.793 0.2278 0.0392 -0.3010 27500TIP3 H139074 9.774 9.892 1.736 -0.2949 -1.0447 0.6674 27500TIP3 H239075 9.647 9.946 1.798 0.4491 -0.9784 2.1731 27501TIP3 OH239076 10.978 7.245 2.307 -0.1061 0.0621 0.0775 27501TIP3 H139077 10.992 7.194 2.228 -1.7621 1.3839 -1.1481 27501TIP3 H239078 10.968 7.335 2.277 -0.8702 0.6014 1.7704 27502TIP3 OH239079 1.217 10.304 8.335 -0.0785 0.7215 0.2853 27502TIP3 H139080 1.251 10.317 8.246 -0.3767 1.7903 0.3216 27502TIP3 H239081 1.280 10.349 8.392 -0.9383 1.7709 0.4410 27503TIP3 OH239082 6.796 1.792 12.859 -0.9099 0.2497 0.2869 27503TIP3 H139083 6.809 1.698 12.874 0.2247 0.3014 -0.2546 27503TIP3 H239084 6.775 1.799 12.765 0.6718 0.6585 -0.0675 27504TIP3 OH239085 10.589 1.532 0.711 0.1283 0.5562 -0.2135 27504TIP3 H139086 10.598 1.601 0.646 -0.2438 1.1710 0.3806 27504TIP3 H239087 10.562 1.455 0.661 -0.5936 1.1337 -0.7289 27505TIP3 OH239088 1.191 11.433 3.757 0.0513 0.0509 -0.1363 27505TIP3 H139089 1.118 11.423 3.818 -0.0508 -1.0096 -0.4063 27505TIP3 H239090 1.259 11.477 3.808 -0.2126 -0.3616 0.5896 27506TIP3 OH239091 4.337 6.811 9.823 0.0983 -0.0882 -0.1433 27506TIP3 H139092 4.302 6.836 9.909 0.2880 -0.8384 0.1596 27506TIP3 H239093 4.415 6.865 9.812 0.4112 -0.4220 0.4277 27507TIP3 OH239094 7.647 1.874 8.040 0.3114 -0.0408 0.3772 27507TIP3 H139095 7.718 1.905 8.096 -0.0148 1.6501 -0.0935 27507TIP3 H239096 7.569 1.920 8.071 0.0303 0.5305 -1.0927 27508TIP3 OH239097 4.489 7.301 10.553 -0.2221 0.4046 -0.6351 27508TIP3 H139098 4.564 7.241 10.561 -1.3985 -1.0071 0.2891 27508TIP3 H239099 4.462 7.293 10.461 1.0608 1.3521 -1.1261 27509TIP3 OH239100 0.150 5.388 2.513 0.3552 -0.4141 -0.6531 27509TIP3 H139101 0.126 5.442 2.588 0.8247 -0.3310 -0.5587 27509TIP3 H239102 0.123 5.439 2.437 -1.1803 -0.9975 -0.5369 27510TIP3 OH239103 10.130 9.414 9.679 -0.1848 -0.0010 0.5878 27510TIP3 H139104 10.046 9.440 9.640 -1.2567 -1.7909 1.5926 27510TIP3 H239105 10.174 9.364 9.610 -0.3176 0.2014 0.3523 27511TIP3 OH239106 1.993 1.400 0.936 -0.3016 -0.8648 -0.0958 27511TIP3 H139107 2.035 1.397 0.850 -0.7503 -1.6991 -0.3045 27511TIP3 H239108 1.998 1.492 0.963 -2.4541 -0.0316 -2.1862 27512TIP3 OH239109 3.558 1.393 4.190 0.1446 0.5211 -0.0454 27512TIP3 H139110 3.589 1.302 4.195 -1.1640 0.0063 -0.8207 27512TIP3 H239111 3.597 1.426 4.109 -0.8251 0.0497 -0.7272 27513TIP3 OH239112 6.024 11.248 12.220 0.0427 0.6057 0.3063 27513TIP3 H139113 6.021 11.343 12.205 1.1091 0.3200 -2.0406 27513TIP3 H239114 5.932 11.222 12.225 -0.2651 1.8795 2.0741 27514TIP3 OH239115 6.177 11.503 2.164 0.3217 0.2528 0.1282 27514TIP3 H139116 6.266 11.467 2.161 0.0812 -0.3457 -0.0593 27514TIP3 H239117 6.143 11.474 2.249 0.1955 0.2070 0.0619 27515TIP3 OH239118 0.740 11.565 12.334 0.6326 0.2846 -0.1764 27515TIP3 H139119 0.751 11.652 12.373 1.6731 -0.9149 2.4725 27515TIP3 H239120 0.827 11.527 12.334 -0.1204 -1.6518 1.1779 27516TIP3 OH239121 6.044 3.968 1.047 0.2608 -0.6584 0.4595 27516TIP3 H139122 5.979 3.905 1.015 0.5239 -0.1421 -1.1527 27516TIP3 H239123 6.118 3.958 0.988 0.0322 1.6636 -0.3070 27517TIP3 OH239124 3.635 6.402 8.478 -0.1597 0.2563 -0.0290 27517TIP3 H139125 3.642 6.495 8.499 0.8308 0.9592 -3.0585 27517TIP3 H239126 3.552 6.394 8.431 -0.5205 -0.5600 0.6906 27518TIP3 OH239127 11.117 10.711 3.432 -0.2674 0.5697 0.3709 27518TIP3 H139128 11.076 10.656 3.498 -3.3269 -0.2997 -1.9991 27518TIP3 H239129 11.059 10.787 3.424 1.1406 1.6563 0.0603 27519TIP3 OH239130 9.770 4.031 9.443 -0.4538 -0.3412 0.4241 27519TIP3 H139131 9.757 3.949 9.397 -0.1207 -0.5329 0.6684 27519TIP3 H239132 9.808 4.006 9.527 0.2113 0.0938 0.2659 27520TIP3 OH239133 4.489 3.271 11.920 -0.0652 0.0300 0.6893 27520TIP3 H139134 4.556 3.339 11.924 0.1316 0.0483 -1.5802 27520TIP3 H239135 4.536 3.190 11.937 0.1431 0.2364 1.1080 27521TIP3 OH239136 3.533 0.202 1.469 -0.0168 -0.4894 -0.4395 27521TIP3 H139137 3.452 0.164 1.437 -0.3856 -0.6562 0.6315 27521TIP3 H239138 3.525 0.296 1.451 0.3072 -0.7223 -1.8660 27522TIP3 OH239139 7.053 11.807 9.516 0.1115 0.2903 -0.0259 27522TIP3 H139140 7.070 11.844 9.429 2.4741 0.5351 0.4667 27522TIP3 H239141 7.050 11.713 9.502 -0.9443 0.3863 -0.5541 27523TIP3 OH239142 3.907 9.291 0.335 -0.1906 0.7765 -0.2156 27523TIP3 H139143 3.898 9.228 0.407 0.7316 1.3489 0.4117 27523TIP3 H239144 3.941 9.239 0.262 -2.2665 -0.0723 -0.6661 27524TIP3 OH239145 11.463 7.273 12.551 -0.2968 -0.2447 -0.1601 27524TIP3 H139146 11.386 7.268 12.495 0.1942 0.0591 -0.8767 27524TIP3 H239147 11.533 7.301 12.493 0.3356 -0.4203 0.5034 27525TIP3 OH239148 7.706 11.341 10.686 0.1890 -0.3794 0.0939 27525TIP3 H139149 7.793 11.369 10.714 -0.3698 0.2690 1.2593 27525TIP3 H239150 7.694 11.255 10.726 0.5230 -0.7421 -0.5725 27526TIP3 OH239151 0.706 0.527 10.060 -0.2182 0.4770 0.1742 27526TIP3 H139152 0.695 0.595 10.125 0.7970 0.2032 0.6446 27526TIP3 H239153 0.738 0.451 10.109 1.8180 0.6515 -0.7855 27527TIP3 OH239154 7.729 3.672 3.962 -1.0645 0.6865 -0.0672 27527TIP3 H139155 7.682 3.737 3.909 -0.2750 2.1121 0.9025 27527TIP3 H239156 7.794 3.635 3.903 -1.4965 0.8049 -0.6258 27528TIP3 OH239157 10.324 8.748 12.812 0.1437 0.4437 0.2179 27528TIP3 H139158 10.261 8.764 12.741 -1.1223 0.4750 1.3146 27528TIP3 H239159 10.272 8.710 12.882 1.5050 -0.2615 0.8941 27529TIP3 OH239160 10.911 8.790 0.148 -0.3943 0.0678 0.3310 27529TIP3 H139161 10.985 8.819 0.095 0.5242 -2.5893 -0.0200 27529TIP3 H239162 10.951 8.756 0.229 -1.0252 -2.2826 -0.2526 27530TIP3 OH239163 9.536 1.642 10.369 0.1210 -0.2201 0.6831 27530TIP3 H139164 9.452 1.683 10.350 1.0029 1.0659 -0.6673 27530TIP3 H239165 9.562 1.676 10.454 -0.6682 -0.5443 1.0560 27531TIP3 OH239166 8.555 0.863 4.157 0.2024 0.1328 0.0352 27531TIP3 H139167 8.561 0.811 4.237 2.4816 -1.0650 -0.8463 27531TIP3 H239168 8.506 0.808 4.096 1.1958 -0.3237 -0.3714 27532TIP3 OH239169 11.182 10.300 9.179 0.0233 -0.9736 -0.2154 27532TIP3 H139170 11.099 10.326 9.139 0.9725 -0.3000 -1.8948 27532TIP3 H239171 11.189 10.206 9.161 0.6140 -0.6202 -2.1534 27533TIP3 OH239172 3.194 6.194 13.004 0.0435 0.5963 0.4524 27533TIP3 H139173 3.178 6.161 12.916 2.1869 -0.0100 0.2428 27533TIP3 H239174 3.241 6.276 12.991 1.5769 -0.1636 1.0000 27534TIP3 OH239175 3.541 3.957 12.642 -0.1847 0.1058 0.0998 27534TIP3 H139176 3.614 3.933 12.585 -1.8086 -1.4433 -1.4290 27534TIP3 H239177 3.481 4.006 12.586 -0.9452 0.2368 0.9859 27535TIP3 OH239178 4.641 1.777 7.929 0.3388 -0.1298 0.0703 27535TIP3 H139179 4.712 1.781 7.993 -1.0593 0.1352 1.7091 27535TIP3 H239180 4.577 1.718 7.969 -0.4189 -0.2627 -1.2822 27536TIP3 OH239181 9.649 3.703 9.064 0.8383 -0.5348 0.6138 27536TIP3 H139182 9.609 3.617 9.068 -1.2522 0.4209 2.2241 27536TIP3 H239183 9.578 3.761 9.036 1.4703 1.0156 2.0540 27537TIP3 OH239184 1.735 6.973 3.659 0.3418 -0.2778 0.5727 27537TIP3 H139185 1.657 7.026 3.642 1.4481 1.2779 0.1611 27537TIP3 H239186 1.701 6.892 3.697 -1.3817 0.8764 1.6010 27538TIP3 OH239187 2.112 3.581 7.987 0.0127 -0.0326 -0.0838 27538TIP3 H139188 2.199 3.616 7.967 0.5062 0.1608 2.1747 27538TIP3 H239189 2.107 3.499 7.938 0.6683 0.8892 -1.7815 27539TIP3 OH239190 8.488 9.019 2.942 0.0826 -0.4017 -0.0000 27539TIP3 H139191 8.575 8.986 2.967 -0.5010 -0.1405 2.6751 27539TIP3 H239192 8.434 8.941 2.937 -0.2524 -0.3363 1.7860 27540TIP3 OH239193 5.168 10.777 1.451 -0.3903 -0.0890 -0.1120 27540TIP3 H139194 5.252 10.731 1.456 -0.7801 -0.8422 -0.3432 27540TIP3 H239195 5.109 10.714 1.409 -0.5368 1.1847 -1.9470 27541TIP3 OH239196 10.853 8.399 4.419 -0.3126 0.1272 0.6767 27541TIP3 H139197 10.777 8.340 4.423 -0.5441 0.4843 2.9103 27541TIP3 H239198 10.911 8.368 4.489 0.9452 0.7460 -0.0666 27542TIP3 OH239199 7.898 1.999 0.056 0.1229 -0.0963 -0.4493 27542TIP3 H139200 7.846 2.021 -0.021 -1.6386 0.1134 0.7284 27542TIP3 H239201 7.964 2.068 0.062 -1.5435 1.5255 -0.1651 27543TIP3 OH239202 3.684 9.781 2.057 0.1588 -0.4913 0.0567 27543TIP3 H139203 3.625 9.849 2.023 2.0344 1.0195 -0.3582 27543TIP3 H239204 3.683 9.713 1.990 -0.4650 -0.1222 -0.3303 27544TIP3 OH239205 0.294 8.165 11.876 0.7367 -0.4166 0.0417 27544TIP3 H139206 0.242 8.198 11.949 0.2483 -0.3868 -0.3131 27544TIP3 H239207 0.375 8.133 11.916 0.5725 -0.1841 0.5642 27545TIP3 OH239208 11.718 9.082 2.372 0.2795 0.0702 -0.4656 27545TIP3 H139209 11.682 9.077 2.461 -1.8075 -3.4588 -1.3084 27545TIP3 H239210 11.677 9.160 2.334 -0.6471 0.3197 0.9611 27546TIP3 OH239211 3.133 8.347 3.464 0.1015 -0.2943 0.1757 27546TIP3 H139212 3.074 8.401 3.517 -0.4496 -2.3589 1.7992 27546TIP3 H239213 3.084 8.331 3.383 -1.3645 -1.4447 1.2323 27547TIP3 OH239214 2.274 9.248 11.456 -0.3436 0.2447 -0.0593 27547TIP3 H139215 2.191 9.289 11.429 -0.5848 0.5037 1.0211 27547TIP3 H239216 2.253 9.155 11.464 -0.3273 0.1973 -0.5130 27548TIP3 OH239217 9.307 5.148 1.826 0.2377 -0.2514 -0.4603 27548TIP3 H139218 9.319 5.118 1.916 0.5241 -0.2920 -0.5117 27548TIP3 H239219 9.219 5.118 1.802 -0.0452 0.2105 -0.0191 27549TIP3 OH239220 3.238 3.601 2.246 -0.2713 -0.1302 -0.6171 27549TIP3 H139221 3.248 3.543 2.321 0.5055 -0.0726 -0.6747 27549TIP3 H239222 3.323 3.642 2.235 -0.4361 0.0224 -1.4007 27550TIP3 OH239223 3.300 1.089 12.031 0.1780 0.5153 -0.0222 27550TIP3 H139224 3.326 1.026 11.963 -1.5992 -0.5412 0.2194 27550TIP3 H239225 3.375 1.092 12.091 0.6655 -0.6621 -0.5460 27551TIP3 OH239226 6.696 8.389 11.070 -0.1500 -0.9118 0.7264 27551TIP3 H139227 6.650 8.431 11.143 -0.2567 -1.5294 1.0171 27551TIP3 H239228 6.752 8.324 11.110 2.7776 1.3258 0.5929 27552TIP3 OH239229 6.844 1.428 1.064 0.1795 -0.5802 -0.1262 27552TIP3 H139230 6.800 1.426 0.979 0.7007 0.7700 -0.4497 27552TIP3 H239231 6.916 1.366 1.056 -0.6062 -1.5168 -0.1696 27553TIP3 OH239232 9.800 6.972 10.871 -1.3034 -0.4913 -0.1364 27553TIP3 H139233 9.865 6.975 10.801 -1.3179 0.2643 -0.1279 27553TIP3 H239234 9.759 6.885 10.863 2.1996 -2.5909 2.1784 27554TIP3 OH239235 5.439 5.962 10.733 0.2482 0.2128 0.3917 27554TIP3 H139236 5.403 5.895 10.791 -0.7224 -0.1534 -0.6096 27554TIP3 H239237 5.362 6.009 10.700 0.8771 1.3612 0.5279 27555TIP3 OH239238 2.330 9.069 10.769 -0.2913 -0.3740 0.0342 27555TIP3 H139239 2.305 9.087 10.859 -0.3884 -2.3670 0.4540 27555TIP3 H239240 2.417 9.108 10.760 -0.9229 1.2164 0.4701 27556TIP3 OH239241 10.692 6.721 0.591 -0.5509 -0.0351 0.1442 27556TIP3 H139242 10.616 6.713 0.648 -0.1416 0.9182 0.8471 27556TIP3 H239243 10.767 6.716 0.651 -0.0890 -0.1729 -0.4425 27557TIP3 OH239244 10.433 7.472 10.130 0.1299 -0.0733 0.0309 27557TIP3 H139245 10.406 7.381 10.147 -2.0687 0.5122 -0.0275 27557TIP3 H239246 10.494 7.465 10.056 -0.1249 -1.4959 -0.0733 27558TIP3 OH239247 6.668 6.825 1.747 0.0940 -0.2177 0.3062 27558TIP3 H139248 6.712 6.848 1.829 -0.5050 0.2938 0.4870 27558TIP3 H239249 6.599 6.890 1.738 0.9544 0.5287 -1.2557 27559TIP3 OH239250 3.186 10.866 2.187 -0.0486 -0.3389 0.2000 27559TIP3 H139251 3.145 10.781 2.170 -1.1046 0.3737 -1.0594 27559TIP3 H239252 3.165 10.919 2.109 -0.4305 1.4455 1.4503 27560TIP3 OH239253 1.112 5.664 3.409 -0.0673 0.3642 0.3880 27560TIP3 H139254 1.050 5.720 3.361 0.2249 0.2822 -0.0975 27560TIP3 H239255 1.197 5.707 3.395 -0.1367 1.0444 1.8902 27561TIP3 OH239256 4.961 6.545 3.628 -0.7245 -0.0110 -1.0260 27561TIP3 H139257 5.011 6.465 3.615 -0.4878 -0.3734 1.5402 27561TIP3 H239258 4.870 6.521 3.607 -0.3997 -0.4136 -2.0179 27562TIP3 OH239259 4.966 8.204 8.997 0.1249 -0.0581 -0.2646 27562TIP3 H139260 4.891 8.239 9.046 0.4096 -0.1305 0.2260 27562TIP3 H239261 4.982 8.118 9.035 3.0937 1.5454 2.6281 27563TIP3 OH239262 3.915 0.764 2.995 0.5790 0.3539 -0.5376 27563TIP3 H139263 3.969 0.713 2.933 1.6363 1.6359 -0.7211 27563TIP3 H239264 3.843 0.798 2.941 0.1069 -0.5556 -0.5064 27564TIP3 OH239265 5.497 4.076 12.042 0.0315 0.1453 0.0773 27564TIP3 H139266 5.584 4.055 12.077 0.1116 1.4588 0.7015 27564TIP3 H239267 5.456 3.990 12.028 1.5243 -0.5208 -0.5322 27565TIP3 OH239268 0.106 1.640 2.895 -0.1539 -0.4038 0.0093 27565TIP3 H139269 0.187 1.671 2.857 -0.6212 0.5142 -0.2541 27565TIP3 H239270 0.069 1.581 2.829 0.1768 -0.6384 0.0331 27566TIP3 OH239271 10.075 0.285 0.825 0.1523 -0.0436 0.3426 27566TIP3 H139272 10.163 0.321 0.838 0.2904 -0.7971 1.6621 27566TIP3 H239273 10.017 0.360 0.837 0.5382 0.1787 0.8461 27567TIP3 OH239274 11.150 6.879 2.826 -0.1356 0.3102 -0.0942 27567TIP3 H139275 11.070 6.931 2.821 0.6327 1.5516 0.1731 27567TIP3 H239276 11.221 6.943 2.826 0.8026 -0.6438 1.9261 27568TIP3 OH239277 2.504 5.404 10.981 -0.8006 -0.3663 0.1249 27568TIP3 H139278 2.551 5.354 11.048 -0.0130 0.1145 -0.0548 27568TIP3 H239279 2.569 5.421 10.913 -1.3276 0.0126 -0.2959 27569TIP3 OH239280 2.120 5.220 0.597 -0.2091 0.9026 0.1305 27569TIP3 H139281 2.204 5.178 0.580 -0.4709 -0.0448 1.0244 27569TIP3 H239282 2.117 5.231 0.693 -1.7926 -0.6835 0.3190 27570TIP3 OH239283 11.896 11.579 4.409 -0.2885 -0.2043 -0.5068 27570TIP3 H139284 11.883 11.667 4.445 4.2971 -0.3644 2.3475 27570TIP3 H239285 11.866 11.520 4.479 0.3919 -0.7704 -0.6759 27571TIP3 OH239286 8.213 8.314 1.483 0.4805 -0.4748 0.3530 27571TIP3 H139287 8.167 8.244 1.529 1.8859 -0.9353 1.1271 27571TIP3 H239288 8.267 8.356 1.550 0.5982 0.5541 -0.3565 27572TIP3 OH239289 6.682 10.685 1.409 -0.5734 0.4525 -0.2047 27572TIP3 H139290 6.675 10.759 1.468 -1.0975 0.1733 0.0956 27572TIP3 H239291 6.668 10.608 1.465 -0.7718 0.1713 -0.6338 27573TIP3 OH239292 11.236 10.841 2.570 -0.4940 0.2801 0.1702 27573TIP3 H139293 11.221 10.799 2.655 -0.5827 2.0089 1.0457 27573TIP3 H239294 11.331 10.843 2.561 -0.4558 -2.6781 -1.2706 27574TIP3 OH239295 3.958 10.830 1.135 -0.2753 -0.5253 0.0940 27574TIP3 H139296 4.030 10.768 1.122 0.0182 0.1161 -1.6011 27574TIP3 H239297 3.995 10.915 1.109 -0.8978 0.2655 1.6458 27575TIP3 OH239298 3.018 10.011 3.003 0.0218 0.3398 -0.0136 27575TIP3 H139299 2.977 9.924 2.997 0.1687 0.3473 -1.5439 27575TIP3 H239300 3.028 10.026 3.097 -0.3128 -1.1566 0.2942 27576TIP3 OH239301 0.428 1.460 2.605 -0.4187 0.2981 0.0870 27576TIP3 H139302 0.383 1.412 2.674 -0.5464 0.0166 -0.1939 27576TIP3 H239303 0.512 1.485 2.645 -1.9588 3.4763 1.6850 27577TIP3 OH239304 6.325 11.813 0.743 -0.7724 0.4052 -0.2317 27577TIP3 H139305 6.245 11.821 0.691 0.3555 -0.9274 -2.2942 27577TIP3 H239306 6.384 11.880 0.707 0.0110 -0.5052 -0.6637 27578TIP3 OH239307 11.637 2.449 8.635 -0.1853 -0.8137 -0.0956 27578TIP3 H139308 11.578 2.477 8.706 -0.6392 -0.8251 -0.4630 27578TIP3 H239309 11.666 2.362 8.661 0.7343 -0.2742 0.7461 27579TIP3 OH239310 8.922 7.580 12.402 -0.8208 0.5410 0.3741 27579TIP3 H139311 8.929 7.641 12.475 -1.7168 -0.4243 1.2824 27579TIP3 H239312 8.889 7.499 12.440 -1.8282 0.1723 -1.1705 27580TIP3 OH239313 10.454 3.967 1.982 0.3913 0.5674 0.7111 27580TIP3 H139314 10.436 3.875 1.962 -0.6356 0.4498 2.0542 27580TIP3 H239315 10.398 3.987 2.057 -0.3360 2.6421 -0.3124 27581TIP3 OH239316 3.216 2.403 2.833 0.0835 0.3983 0.0286 27581TIP3 H139317 3.192 2.314 2.807 -0.9935 0.9162 -0.8443 27581TIP3 H239318 3.226 2.450 2.750 -1.1006 1.5109 0.4810 27582TIP3 OH239319 9.626 6.748 10.894 0.4649 0.0420 0.2547 27582TIP3 H139320 9.594 6.658 10.890 0.3217 0.1249 -0.5233 27582TIP3 H239321 9.551 6.798 10.926 0.5564 -0.1122 0.7273 27583TIP3 OH239322 4.272 7.086 2.146 0.0942 -0.0217 0.0351 27583TIP3 H139323 4.222 7.031 2.206 1.5237 0.6559 1.9799 27583TIP3 H239324 4.352 7.036 2.129 0.3420 0.4173 -0.1087 27584TIP3 OH239325 1.031 5.537 3.926 -0.6375 0.1089 0.2362 27584TIP3 H139326 1.025 5.582 3.842 1.7662 0.7192 0.3097 27584TIP3 H239327 1.075 5.600 3.984 -0.3807 -1.0602 1.3658 27585TIP3 OH239328 4.416 7.387 2.362 0.0257 0.6026 -0.2255 27585TIP3 H139329 4.504 7.424 2.363 0.4935 -0.4748 0.3675 27585TIP3 H239330 4.413 7.335 2.281 -0.2125 0.9899 -0.4633 27586TIP3 OH239331 5.080 11.574 3.615 -0.1602 -0.6538 -0.0802 27586TIP3 H139332 5.054 11.625 3.691 -0.8230 1.1748 -1.4503 27586TIP3 H239333 5.003 11.521 3.594 -0.4061 -0.2757 -0.1500 27587TIP3 OH239334 1.945 11.305 10.578 0.0136 -0.0443 0.2642 27587TIP3 H139335 1.949 11.391 10.535 0.0741 -0.6302 -0.9512 27587TIP3 H239336 1.989 11.246 10.517 1.7355 -0.6218 1.9629 27588TIP3 OH239337 5.029 2.511 10.278 -0.4395 -0.4271 -0.5821 27588TIP3 H139338 5.081 2.460 10.216 0.6219 -0.0572 -0.0047 27588TIP3 H239339 5.054 2.602 10.263 -2.0698 -0.0646 -1.3614 27589TIP3 OH239340 0.584 3.087 1.971 -0.2761 0.0863 0.4615 27589TIP3 H139341 0.677 3.101 1.986 -0.2721 -0.5710 1.0925 27589TIP3 H239342 0.557 3.026 2.040 -0.9487 -0.5219 -0.3152 27590TIP3 OH239343 8.247 4.913 10.689 -0.1750 0.1045 -0.3771 27590TIP3 H139344 8.340 4.921 10.671 0.0338 0.4162 0.7983 27590TIP3 H239345 8.238 4.831 10.736 -0.4360 0.2660 -0.1405 27591TIP3 OH239346 4.565 7.584 9.587 -0.6532 0.0686 -0.0327 27591TIP3 H139347 4.578 7.571 9.681 -1.1213 1.4758 0.2487 27591TIP3 H239348 4.653 7.593 9.551 -0.4919 0.0546 0.3528 27592TIP3 OH239349 7.573 3.061 1.604 -0.2031 -0.0860 0.1847 27592TIP3 H139350 7.638 2.991 1.591 -0.1384 -0.1191 0.6660 27592TIP3 H239351 7.502 3.039 1.543 -0.6404 -1.1424 1.0263 27593TIP3 OH239352 10.458 6.305 3.283 0.2743 0.1717 -0.0191 27593TIP3 H139353 10.533 6.249 3.265 -1.6923 -2.2343 -1.3776 27593TIP3 H239354 10.383 6.246 3.283 -1.7569 2.5454 0.4958 27594TIP3 OH239355 6.807 8.815 3.368 0.2190 -0.8581 -0.6247 27594TIP3 H139356 6.891 8.858 3.356 -0.0383 -0.3387 -0.6165 27594TIP3 H239357 6.817 8.729 3.327 1.4368 -1.6602 1.2678 27595TIP3 OH239358 10.653 1.938 3.259 0.0117 -0.7523 -0.6289 27595TIP3 H139359 10.689 1.852 3.234 0.2630 -1.6418 2.4050 27595TIP3 H239360 10.711 2.001 3.217 1.1047 -2.0932 -1.2182 27596TIP3 OH239361 9.967 7.737 11.107 -0.1924 -0.6490 -0.8749 27596TIP3 H139362 9.973 7.811 11.046 0.3495 -1.2952 -1.6205 27596TIP3 H239363 9.896 7.761 11.166 -1.5124 -0.4758 -2.4329 27597TIP3 OH239364 4.127 10.847 2.561 -0.1582 -0.0501 -0.0910 27597TIP3 H139365 4.170 10.770 2.599 1.3591 0.9920 0.4180 27597TIP3 H239366 4.085 10.814 2.482 -3.4811 -2.3407 2.3215 27598TIP3 OH239367 5.352 5.672 4.397 0.0544 -0.4832 0.1884 27598TIP3 H139368 5.448 5.678 4.402 -0.0036 1.5921 -0.4235 27598TIP3 H239369 5.321 5.742 4.454 -1.0916 -0.5705 -0.3161 27599TIP3 OH239370 1.710 1.997 3.578 -0.1441 -0.4078 -0.5242 27599TIP3 H139371 1.658 1.933 3.529 -1.3856 1.2255 -1.4224 27599TIP3 H239372 1.654 2.024 3.650 0.3332 -0.2544 -0.2057 27600TIP3 OH239373 0.581 2.071 12.395 0.0414 0.7130 -0.6404 27600TIP3 H139374 0.571 2.019 12.474 -1.2944 1.2860 -0.4043 27600TIP3 H239375 0.568 2.009 12.323 -1.6877 0.7201 -0.3622 27601TIP3 OH239376 9.786 9.014 0.160 -0.5535 -0.0088 0.2322 27601TIP3 H139377 9.827 9.081 0.105 -0.4836 0.1638 0.4935 27601TIP3 H239378 9.696 9.007 0.126 0.0111 -1.2694 -1.1509 27602TIP3 OH239379 9.806 0.039 4.716 -0.5784 -0.0895 -0.5121 27602TIP3 H139380 9.846 -0.022 4.778 -0.5144 -1.8424 -2.1684 27602TIP3 H239381 9.814 0.125 4.757 -0.2619 -1.1253 1.7293 27603TIP3 OH239382 2.736 0.225 0.481 0.4954 0.1814 -0.2204 27603TIP3 H139383 2.644 0.212 0.457 0.7018 1.1815 -1.6590 27603TIP3 H239384 2.777 0.261 0.402 1.9424 0.5391 0.6580 27604TIP3 OH239385 9.460 3.675 1.539 -0.2245 0.0693 0.3994 27604TIP3 H139386 9.378 3.663 1.490 -1.6567 1.8556 2.2242 27604TIP3 H239387 9.516 3.724 1.479 -1.1526 0.3932 -0.2356 27605TIP3 OH239388 5.839 2.987 9.513 0.0249 0.0593 0.1925 27605TIP3 H139389 5.870 2.980 9.603 1.3158 0.4390 -0.2002 27605TIP3 H239390 5.817 3.079 9.502 -0.7462 -0.1039 0.2958 27606TIP3 OH239391 10.572 10.458 11.011 -0.5158 -0.2382 0.5868 27606TIP3 H139392 10.635 10.422 11.074 0.6336 -0.7109 -0.7936 27606TIP3 H239393 10.552 10.385 10.953 1.9580 1.2210 -2.3535 27607TIP3 OH239394 6.629 2.224 2.025 0.1037 -0.3434 -0.3546 27607TIP3 H139395 6.538 2.252 2.013 -0.0199 -0.8496 -0.6819 27607TIP3 H239396 6.629 2.132 1.997 0.5158 -0.6301 0.5679 27608TIP3 OH239397 6.488 11.313 10.593 0.6653 0.5334 -0.2178 27608TIP3 H139398 6.442 11.379 10.541 2.2681 0.1863 -2.2006 27608TIP3 H239399 6.419 11.259 10.630 -0.6278 2.3771 0.2023 27609TIP3 OH239400 9.584 2.018 12.664 -0.0716 -0.0197 0.3792 27609TIP3 H139401 9.611 1.971 12.743 -2.9931 0.1452 1.6074 27609TIP3 H239402 9.601 2.110 12.684 0.7571 -0.1016 0.0972 27610TIP3 OH239403 4.328 7.623 0.155 0.4857 0.1344 -0.5133 27610TIP3 H139404 4.399 7.601 0.215 1.7211 -0.3094 -2.0522 27610TIP3 H239405 4.368 7.618 0.068 -1.6785 -1.0814 -1.5119 27611TIP3 OH239406 10.806 11.375 9.658 0.2256 -0.1228 -0.1911 27611TIP3 H139407 10.884 11.423 9.683 -0.6111 0.7295 0.8858 27611TIP3 H239408 10.739 11.442 9.644 -0.2923 -0.8229 -1.1991 27612TIP3 OH239409 1.417 10.735 0.817 0.4864 -0.4638 -0.3629 27612TIP3 H139410 1.336 10.723 0.866 0.0438 1.1444 -0.6480 27612TIP3 H239411 1.482 10.760 0.882 0.6685 -1.3017 -0.2025 27613TIP3 OH239412 11.502 5.293 9.791 0.0670 -0.2383 0.0175 27613TIP3 H139413 11.492 5.217 9.848 -0.0109 -1.9449 -2.1313 27613TIP3 H239414 11.596 5.302 9.778 0.0210 -2.2127 -2.4108 27614TIP3 OH239415 4.466 11.325 11.626 0.3277 0.2794 -0.7653 27614TIP3 H139416 4.544 11.379 11.612 -0.0109 0.9570 -0.1408 27614TIP3 H239417 4.468 11.261 11.556 1.0048 0.8060 -1.2414 27615TIP3 OH239418 4.954 11.632 12.386 -0.4076 0.7307 -0.1045 27615TIP3 H139419 4.894 11.565 12.354 -1.4417 2.0901 -1.1130 27615TIP3 H239420 4.903 11.682 12.450 1.0605 -0.7838 2.4576 27616TIP3 OH239421 0.513 0.598 9.078 0.5746 0.1653 -0.0874 27616TIP3 H139422 0.577 0.552 9.023 1.4318 -0.0531 1.0609 27616TIP3 H239423 0.522 0.558 9.165 -2.8566 -1.6199 -0.3461 27617TIP3 OH239424 10.216 2.019 10.384 0.5407 0.0374 -0.4611 27617TIP3 H139425 10.165 1.980 10.314 -1.0935 -0.1323 0.7783 27617TIP3 H239426 10.246 1.945 10.437 -0.7990 0.2813 0.7015 27618TIP3 OH239427 7.349 2.241 3.522 -0.4711 -0.3800 -0.2218 27618TIP3 H139428 7.278 2.304 3.535 0.9533 1.1547 0.5165 27618TIP3 H239429 7.422 2.293 3.490 0.4387 -1.8703 -0.6720 27619TIP3 OH239430 8.345 6.498 9.713 -0.2421 0.4976 -0.2655 27619TIP3 H139431 8.336 6.422 9.656 -1.2064 -0.0279 0.5570 27619TIP3 H239432 8.263 6.546 9.704 -0.3988 0.4244 0.6292 27620TIP3 OH239433 4.356 6.628 10.125 0.7072 -0.1445 -0.0283 27620TIP3 H139434 4.311 6.670 10.198 0.1367 0.1221 -0.5233 27620TIP3 H239435 4.436 6.680 10.113 0.0231 0.8096 -0.6146 27621TIP3 OH239436 3.679 1.931 0.567 -0.2463 0.1935 -0.2564 27621TIP3 H139437 3.607 1.874 0.540 1.0198 -1.3773 -0.4298 27621TIP3 H239438 3.664 1.945 0.661 -1.0445 0.3268 -0.3901 27622TIP3 OH239439 10.021 3.513 2.385 0.5813 -0.2515 0.4365 27622TIP3 H139440 10.029 3.597 2.430 -1.0946 0.3218 -0.2491 27622TIP3 H239441 9.927 3.498 2.379 0.8350 -1.9801 0.1359 27623TIP3 OH239442 11.041 11.332 0.560 -0.2225 -0.5041 -0.0280 27623TIP3 H139443 11.090 11.292 0.631 0.5393 -1.5985 -1.1149 27623TIP3 H239444 11.046 11.268 0.489 -2.0227 -0.0129 -0.6582 27624TIP3 OH239445 1.486 6.275 9.450 0.3332 0.0781 -0.2440 27624TIP3 H139446 1.514 6.258 9.540 2.9120 0.3815 -0.9319 27624TIP3 H239447 1.409 6.219 9.439 -0.2083 0.2165 2.1981 27625TIP3 OH239448 8.377 11.504 11.574 0.6169 -0.3033 0.3528 27625TIP3 H139449 8.433 11.572 11.612 -0.2211 1.6656 -1.6890 27625TIP3 H239450 8.416 11.486 11.488 0.7901 -2.4373 0.8263 27626TIP3 OH239451 7.645 0.157 3.063 0.6864 -0.2718 -1.0650 27626TIP3 H139452 7.731 0.172 3.103 0.5836 1.9419 -1.5645 27626TIP3 H239453 7.584 0.205 3.118 -0.5125 -2.8318 0.0227 27627TIP3 OH239454 2.687 4.555 1.945 -0.2278 -0.6158 -0.6005 27627TIP3 H139455 2.595 4.557 1.970 0.0747 1.1321 0.5504 27627TIP3 H239456 2.722 4.477 1.988 -0.9550 -0.7093 -0.1618 27628TIP3 OH239457 9.855 2.100 9.179 0.0439 0.2087 0.1444 27628TIP3 H139458 9.946 2.074 9.196 -0.1889 -1.1189 -0.4702 27628TIP3 H239459 9.857 2.195 9.179 1.1767 0.2372 1.5020 27629TIP3 OH239460 1.935 7.278 12.862 0.0870 -0.3756 0.2799 27629TIP3 H139461 1.840 7.263 12.856 -0.3522 2.4118 -2.5376 27629TIP3 H239462 1.970 7.240 12.782 0.8284 1.3002 -0.2384 27630TIP3 OH239463 0.543 10.050 4.649 -0.1436 0.1726 -0.4628 27630TIP3 H139464 0.526 9.958 4.671 0.2519 -0.4164 -2.4170 27630TIP3 H239465 0.616 10.075 4.706 -0.7234 -0.4958 0.5958 27631TIP3 OH239466 7.817 4.856 11.159 0.3827 -0.0731 -0.6780 27631TIP3 H139467 7.732 4.814 11.148 0.0179 -0.0172 1.3734 27631TIP3 H239468 7.808 4.940 11.115 0.5709 -1.3634 -3.3997 27632TIP3 OH239469 8.771 7.540 10.079 0.3387 0.2462 0.1014 27632TIP3 H139470 8.801 7.628 10.103 -0.9115 0.7784 -0.1826 27632TIP3 H239471 8.847 7.500 10.035 0.8600 1.2607 0.0399 27633TIP3 OH239472 7.791 8.281 0.895 0.3005 0.1388 -0.3864 27633TIP3 H139473 7.869 8.284 0.949 1.2142 3.2565 -1.6338 27633TIP3 H239474 7.816 8.326 0.814 -2.5355 0.5339 -1.1681 27634TIP3 OH239475 10.651 4.498 1.817 -0.7536 -0.6102 -0.2971 27634TIP3 H139476 10.642 4.498 1.722 -0.5407 1.6593 -0.3546 27634TIP3 H239477 10.745 4.493 1.833 -0.6016 1.4357 -0.3086 27635TIP3 OH239478 11.375 7.892 2.854 0.1178 0.5118 0.1083 27635TIP3 H139479 11.389 7.801 2.830 2.1972 0.4583 1.2859 27635TIP3 H239480 11.372 7.891 2.950 -0.0441 1.6659 0.1278 27636TIP3 OH239481 4.372 2.304 8.333 -0.2104 -0.0611 -0.1737 27636TIP3 H139482 4.452 2.252 8.329 0.6084 1.1897 -0.6385 27636TIP3 H239483 4.397 2.390 8.299 -1.0612 1.2124 2.1833 27637TIP3 OH239484 8.847 4.957 4.183 0.2026 0.2171 0.1034 27637TIP3 H139485 8.907 4.886 4.162 -2.1011 -1.4059 -1.4110 27637TIP3 H239486 8.862 4.975 4.276 3.3898 0.3452 -0.3187 27638TIP3 OH239487 11.179 0.289 11.757 -0.0759 0.1981 -0.2849 27638TIP3 H139488 11.130 0.371 11.766 1.5290 1.0481 1.5297 27638TIP3 H239489 11.127 0.225 11.806 -1.4459 0.0305 -1.8841 27639TIP3 OH239490 3.376 3.149 8.695 0.5029 -0.0285 0.7039 27639TIP3 H139491 3.304 3.211 8.682 0.1613 -0.5050 0.2556 27639TIP3 H239492 3.451 3.203 8.719 0.5323 0.6963 -0.8866 27640TIP3 OH239493 9.562 0.067 9.190 -0.1472 -0.4813 0.2303 27640TIP3 H139494 9.580 0.126 9.117 -0.1495 -1.9824 -1.0286 27640TIP3 H239495 9.514 0.121 9.252 2.0672 1.5622 0.3330 27641TIP3 OH239496 7.904 0.672 3.601 -0.1274 0.6665 0.3154 27641TIP3 H139497 7.932 0.738 3.536 1.6445 1.4147 1.7366 27641TIP3 H239498 7.848 0.720 3.661 0.8250 0.8272 1.1127 27642TIP3 OH239499 6.317 7.845 2.513 -0.2473 0.2748 0.1503 27642TIP3 H139500 6.339 7.887 2.429 1.1624 0.1238 0.4269 27642TIP3 H239501 6.348 7.755 2.504 -0.8151 0.0291 0.5604 27643TIP3 OH239502 3.841 11.719 11.327 0.2126 0.6744 -0.0956 27643TIP3 H139503 3.890 11.723 11.409 0.7118 1.2881 -0.4159 27643TIP3 H239504 3.840 11.626 11.304 2.4867 0.7619 -0.8238 27644TIP3 OH239505 0.061 10.972 1.630 -0.4704 -0.7957 -0.0084 27644TIP3 H139506 0.025 10.913 1.565 -0.0707 -1.2287 0.1591 27644TIP3 H239507 0.153 10.946 1.638 -0.5571 -0.8707 0.8526 27645TIP3 OH239508 6.102 11.402 9.261 -0.2657 -0.3151 -0.3287 27645TIP3 H139509 6.181 11.363 9.224 0.7221 2.1538 -1.0237 27645TIP3 H239510 6.055 11.437 9.186 -2.3762 -2.1941 0.0125 27646TIP3 OH239511 2.676 7.945 2.849 0.4631 -0.0817 -0.1361 27646TIP3 H139512 2.748 7.964 2.789 0.6716 1.1642 0.4773 27646TIP3 H239513 2.716 7.894 2.919 0.8940 1.0347 0.4636 27647TIP3 OH239514 1.191 11.497 4.477 0.4833 -0.0804 -0.3239 27647TIP3 H139515 1.105 11.472 4.509 1.0317 -0.9286 0.5447 27647TIP3 H239516 1.234 11.538 4.551 1.9045 -2.4109 0.2524 27648TIP3 OH239517 1.214 8.055 10.733 0.2967 0.3036 0.1575 27648TIP3 H139518 1.290 8.007 10.700 -0.0426 0.8335 -1.4887 27648TIP3 H239519 1.139 8.002 10.706 -0.0039 0.8261 -0.0298 27649TIP3 OH239520 8.143 7.095 11.363 -0.1243 0.1076 -0.2238 27649TIP3 H139521 8.049 7.112 11.372 0.3668 2.7708 0.4869 27649TIP3 H239522 8.180 7.113 11.449 1.2621 0.7564 -0.9198 27650TIP3 OH239523 6.596 4.989 0.129 0.3394 -0.3228 0.0490 27650TIP3 H139524 6.614 5.082 0.135 1.8803 -0.6500 1.1454 27650TIP3 H239525 6.512 4.983 0.083 -0.4676 1.6330 1.1711 27651TIP3 OH239526 5.497 8.373 11.811 0.4392 -0.0939 -0.2222 27651TIP3 H139527 5.568 8.404 11.754 0.1666 0.5278 -0.2284 27651TIP3 H239528 5.521 8.406 11.898 1.1768 -1.5632 0.1546 27652TIP3 OH239529 4.308 0.546 0.449 -0.3199 -0.3224 -0.3674 27652TIP3 H139530 4.376 0.568 0.385 1.1414 1.4319 1.6677 27652TIP3 H239531 4.245 0.618 0.443 -0.6966 -0.6553 -0.4802 27653TIP3 OH239532 2.065 10.372 10.357 -0.5519 0.0546 -0.4891 27653TIP3 H139533 2.022 10.291 10.328 0.8494 -1.3966 1.2577 27653TIP3 H239534 2.099 10.351 10.444 4.8630 0.5037 -2.1127 27654TIP3 OH239535 1.960 4.624 12.776 -0.0084 0.3595 -0.0486 27654TIP3 H139536 1.991 4.715 12.784 -1.5953 1.0625 -1.2086 27654TIP3 H239537 1.932 4.601 12.865 1.3877 0.5989 0.4836 27655TIP3 OH239538 6.787 8.820 10.901 0.1961 -0.3685 -0.9998 27655TIP3 H139539 6.865 8.873 10.913 -1.3930 1.8792 0.3334 27655TIP3 H239540 6.786 8.762 10.977 -0.8003 1.6220 0.6334 27656TIP3 OH239541 2.093 3.756 12.358 0.1191 -0.2945 0.1511 27656TIP3 H139542 2.095 3.733 12.451 2.7650 -0.7740 0.0512 27656TIP3 H239543 2.090 3.852 12.357 2.1210 -0.1825 0.8242 27657TIP3 OH239544 2.073 0.455 1.269 -0.1226 0.0588 0.3557 27657TIP3 H139545 1.996 0.425 1.220 0.4244 -0.7266 -0.0478 27657TIP3 H239546 2.072 0.550 1.260 0.1804 -0.0870 -1.5286 27658TIP3 OH239547 1.023 3.374 10.840 0.2060 -0.1357 -0.1479 27658TIP3 H139548 1.001 3.282 10.849 1.5671 -0.4546 0.0756 27658TIP3 H239549 1.057 3.382 10.751 0.1087 0.1488 -0.1619 27659TIP3 OH239550 1.116 4.271 8.334 0.1055 0.3895 -0.0000 27659TIP3 H139551 1.205 4.308 8.338 1.0470 -1.6358 -0.4693 27659TIP3 H239552 1.118 4.198 8.395 -0.2325 -1.5382 -2.1551 27660TIP3 OH239553 9.952 1.255 8.961 -0.6788 0.4184 -0.8985 27660TIP3 H139554 9.921 1.206 8.885 -0.1570 0.0774 -0.8977 27660TIP3 H239555 9.873 1.270 9.013 -0.8425 -0.4985 -0.8563 27661TIP3 OH239556 6.040 10.751 10.947 -0.0915 0.1192 -0.4478 27661TIP3 H139557 6.080 10.671 10.981 0.1860 0.7079 0.6719 27661TIP3 H239558 5.947 10.729 10.941 -0.1924 0.0463 0.9467 27662TIP3 OH239559 2.558 2.388 7.955 -0.0995 -0.3824 0.0913 27662TIP3 H139560 2.608 2.469 7.969 -0.4416 -0.2031 0.2673 27662TIP3 H239561 2.467 2.416 7.951 -0.2046 -0.7399 -0.0237 27663TIP3 OH239562 1.335 9.375 10.859 -0.0149 -0.3240 0.1750 27663TIP3 H139563 1.327 9.368 10.764 -0.3705 -0.1611 0.1925 27663TIP3 H239564 1.259 9.328 10.893 1.4873 -2.7635 0.4554 27664TIP3 OH239565 7.405 8.376 2.671 0.2719 0.3462 0.3600 27664TIP3 H139566 7.313 8.388 2.695 -0.9593 -1.4960 -2.7688 27664TIP3 H239567 7.426 8.452 2.617 0.8003 1.0244 1.4893 27665TIP3 OH239568 10.593 0.029 10.399 0.0392 -1.0758 -1.0076 27665TIP3 H139569 10.624 0.005 10.487 2.8654 -0.2443 -1.6711 27665TIP3 H239570 10.668 0.011 10.342 -1.7444 -1.6193 -3.2966 27666TIP3 OH239571 4.186 11.752 0.765 -0.3261 -0.1889 -0.8632 27666TIP3 H139572 4.249 11.771 0.835 -1.6195 3.2279 -0.4101 27666TIP3 H239573 4.240 11.725 0.691 1.5124 0.7521 0.0515 27667TIP3 OH239574 8.298 11.774 0.672 -0.0224 -0.1561 0.0504 27667TIP3 H139575 8.377 11.731 0.640 -0.4215 0.7831 -2.4642 27667TIP3 H239576 8.320 11.868 0.671 0.0969 -0.0647 3.2460 27668TIP3 OH239577 5.499 11.025 10.436 0.4115 0.8939 0.1640 27668TIP3 H139578 5.406 11.042 10.447 0.0680 0.1733 -1.3794 27668TIP3 H239579 5.505 10.970 10.358 1.9311 -1.1327 1.5856 27669TIP3 OH239580 3.316 10.294 11.411 1.1045 0.1057 -0.3315 27669TIP3 H139581 3.291 10.210 11.451 0.4478 0.4486 -0.0069 27669TIP3 H239582 3.385 10.271 11.348 0.4181 -0.7696 -0.7790 27670TIP3 OH239583 7.365 2.576 10.126 -0.1979 -0.0763 -0.3021 27670TIP3 H139584 7.309 2.502 10.153 -0.7474 0.8031 1.0939 27670TIP3 H239585 7.453 2.550 10.151 -0.2662 -0.6116 -0.6039 27671TIP3 OH239586 9.377 11.232 12.736 -0.1949 -0.5322 -0.3583 27671TIP3 H139587 9.315 11.275 12.795 -0.2008 -0.3521 -0.4957 27671TIP3 H239588 9.400 11.150 12.780 -0.3380 -0.4823 -0.1917 27672TIP3 OH239589 11.080 8.108 12.879 -0.0680 0.5800 0.7813 27672TIP3 H139590 10.988 8.092 12.896 -0.2925 -0.3141 -1.0478 27672TIP3 H239591 11.121 8.107 12.966 -1.4299 -1.2809 1.4591 27673TIP3 OH239592 10.830 2.578 9.809 -0.0851 0.0679 0.1930 27673TIP3 H139593 10.835 2.670 9.835 -2.5358 0.3605 -0.1421 27673TIP3 H239594 10.855 2.577 9.716 0.9824 0.2040 0.4669 27674TIP3 OH239595 8.380 9.837 1.883 -0.1089 -0.1565 0.4708 27674TIP3 H139596 8.288 9.855 1.863 0.0982 1.9734 1.2388 27674TIP3 H239597 8.421 9.823 1.798 -0.4810 2.4715 -0.2303 27675TIP3 OH239598 1.350 11.534 11.918 0.2861 -0.4073 0.3010 27675TIP3 H139599 1.281 11.561 11.978 1.2209 -0.0545 1.2454 27675TIP3 H239600 1.429 11.578 11.950 1.0363 -1.1251 -0.5026 27676TIP3 OH239601 4.779 9.699 3.497 0.2875 0.1572 -0.0961 27676TIP3 H139602 4.824 9.642 3.559 1.5025 0.8435 -0.3153 27676TIP3 H239603 4.825 9.783 3.503 -2.0625 1.4656 0.9279 27677TIP3 OH239604 6.096 7.816 0.755 -0.3395 -0.3997 -0.2556 27677TIP3 H139605 6.023 7.852 0.805 0.0541 -1.7339 1.3561 27677TIP3 H239606 6.166 7.880 0.765 -0.7192 0.0461 -0.3657 27678TIP3 OH239607 9.779 6.104 0.693 -0.1049 0.4177 -0.4430 27678TIP3 H139608 9.771 6.122 0.599 -0.7949 -1.7049 -0.8538 27678TIP3 H239609 9.766 6.009 0.700 1.9097 0.2133 1.5972 27679TIP3 OH239610 6.569 0.337 9.265 -0.5298 -0.4482 -0.6323 27679TIP3 H139611 6.618 0.375 9.191 1.0470 1.5459 1.3052 27679TIP3 H239612 6.496 0.398 9.278 -0.9371 -0.9253 -0.6637 27680TIP3 OH239613 10.796 1.098 12.247 0.2895 0.7225 -0.5624 27680TIP3 H139614 10.817 1.097 12.153 1.0150 -0.3622 -0.4058 27680TIP3 H239615 10.702 1.084 12.251 0.4624 -0.6964 -1.0943 27681TIP3 OH239616 6.087 8.951 1.726 -0.3014 0.0059 -0.6814 27681TIP3 H139617 6.113 9.004 1.801 -0.8594 0.7556 -1.0068 27681TIP3 H239618 6.146 8.875 1.728 0.4758 0.6123 -0.1803 27682TIP3 OH239619 1.757 4.283 9.110 -0.1646 0.2784 -0.1228 27682TIP3 H139620 1.757 4.189 9.128 2.2224 -0.1021 -1.6894 27682TIP3 H239621 1.788 4.291 9.020 -0.8773 2.5598 -0.2420 27683TIP3 OH239622 9.279 5.440 3.003 0.4166 -0.2483 0.2048 27683TIP3 H139623 9.254 5.402 3.087 -1.2934 -1.0631 -0.6294 27683TIP3 H239624 9.228 5.392 2.939 1.2214 0.7792 -1.2640 27684TIP3 OH239625 7.161 9.247 1.599 -0.3988 0.1754 -0.2845 27684TIP3 H139626 7.080 9.288 1.627 -0.5976 0.2204 -0.9135 27684TIP3 H239627 7.144 9.219 1.509 -0.4866 -1.8468 0.3210 27685TIP3 OH239628 9.637 8.530 3.246 0.0524 0.6841 0.3457 27685TIP3 H139629 9.628 8.501 3.155 1.0156 1.8198 -0.1448 27685TIP3 H239630 9.638 8.449 3.297 1.3345 -0.0841 -0.8346 27686TIP3 OH239631 11.479 5.974 1.623 0.2640 -0.0854 0.3109 27686TIP3 H139632 11.511 5.909 1.561 -0.8965 -1.6936 1.3456 27686TIP3 H239633 11.461 5.925 1.703 -1.6499 1.3016 0.7978 27687TIP3 OH239634 9.598 10.965 8.752 0.2523 0.7185 0.8462 27687TIP3 H139635 9.643 10.982 8.669 -1.7319 -0.9226 -0.6865 27687TIP3 H239636 9.596 11.050 8.797 -1.1168 2.4053 -2.1116 27688TIP3 OH239637 3.040 1.105 9.775 0.7097 -0.5857 -0.0722 27688TIP3 H139638 3.130 1.109 9.809 0.2878 0.9928 0.9225 27688TIP3 H239639 3.051 1.104 9.680 1.7797 -0.7283 0.0401 27689TIP3 OH239640 4.253 11.081 3.189 0.1383 0.2218 -0.0248 27689TIP3 H139641 4.284 11.042 3.271 1.5005 -0.3708 -0.7876 27689TIP3 H239642 4.247 11.175 3.207 1.5908 0.2440 0.4123 27690TIP3 OH239643 4.803 6.814 11.672 0.1025 -0.0961 0.1742 27690TIP3 H139644 4.778 6.906 11.659 0.8929 0.1603 0.4074 27690TIP3 H239645 4.730 6.777 11.722 0.5895 0.8852 1.6928 27691TIP3 OH239646 0.538 3.894 2.100 -0.4023 -0.5694 0.1411 27691TIP3 H139647 0.444 3.876 2.100 -0.6040 0.2026 -2.0051 27691TIP3 H239648 0.574 3.832 2.036 0.6916 -1.3308 1.4444 27692TIP3 OH239649 6.396 2.524 10.856 -0.1736 0.0393 -0.2947 27692TIP3 H139650 6.375 2.477 10.775 -0.8623 -3.4585 1.7153 27692TIP3 H239651 6.329 2.592 10.862 -0.2062 0.2665 -2.5273 27693TIP3 OH239652 4.934 2.777 1.907 -0.2361 0.4966 0.1647 27693TIP3 H139653 4.903 2.823 1.986 0.1679 -0.6238 0.9985 27693TIP3 H239654 4.899 2.688 1.916 -0.5287 0.4572 -1.1451 27694TIP3 OH239655 7.822 9.296 12.638 0.2498 0.2884 -0.4106 27694TIP3 H139656 7.732 9.266 12.631 0.6672 -0.7984 -1.4430 27694TIP3 H239657 7.815 9.389 12.659 -1.0976 0.1085 0.0298 27695TIP3 OH239658 9.012 6.902 2.212 -0.0368 0.1088 0.7169 27695TIP3 H139659 8.928 6.949 2.214 0.6285 1.3727 2.6498 27695TIP3 H239660 9.000 6.829 2.273 0.9592 1.7625 3.0401 27696TIP3 OH239661 9.091 7.019 0.220 0.4972 0.2342 0.3690 27696TIP3 H139662 9.004 7.051 0.195 0.2520 -0.2581 0.5864 27696TIP3 H239663 9.143 7.099 0.230 -0.5997 0.7207 2.8316 27697TIP3 OH239664 9.024 4.013 0.246 -0.1453 -0.2260 -1.2843 27697TIP3 H139665 9.115 3.996 0.268 -0.1572 1.2525 0.1602 27697TIP3 H239666 9.025 4.100 0.207 -0.8702 -0.4282 -1.7622 27698TIP3 OH239667 8.896 1.418 8.730 0.0537 0.0351 -0.6433 27698TIP3 H139668 8.964 1.455 8.786 -0.4527 0.0066 0.0060 27698TIP3 H239669 8.942 1.390 8.651 0.7337 0.3383 -0.3628 27699TIP3 OH239670 10.514 4.135 2.382 -0.0318 -0.0856 -0.1391 27699TIP3 H139671 10.573 4.201 2.345 1.0584 -2.4520 -3.1456 27699TIP3 H239672 10.514 4.152 2.476 -1.6090 5.4324 -0.8007 27700TIP3 OH239673 2.390 7.901 3.919 -0.8852 -0.4625 0.5675 27700TIP3 H139674 2.423 7.897 3.829 -0.0270 0.8912 0.7989 27700TIP3 H239675 2.321 7.835 3.922 -1.0197 -0.4343 -1.1203 27701TIP3 OH239676 1.235 7.732 4.886 -0.6302 -0.4163 0.4575 27701TIP3 H139677 1.324 7.766 4.876 -1.3777 1.0431 -2.3213 27701TIP3 H239678 1.178 7.808 4.870 -2.3652 -1.8175 -0.3495 27702TIP3 OH239679 7.916 7.791 12.831 0.5251 0.1641 -0.3962 27702TIP3 H139680 7.993 7.766 12.883 0.1325 0.2116 0.2111 27702TIP3 H239681 7.918 7.887 12.832 -0.1768 0.1791 0.5830 27703TIP3 OH239682 8.284 7.473 4.287 -0.0518 -0.1414 -0.5457 27703TIP3 H139683 8.268 7.485 4.381 -0.0759 -0.5804 -0.4895 27703TIP3 H239684 8.197 7.456 4.250 0.1607 -1.7951 -0.3554 27704TIP3 OH239685 10.583 6.301 10.257 -0.0043 1.0157 0.2634 27704TIP3 H139686 10.563 6.229 10.198 -0.5473 0.0683 1.5630 27704TIP3 H239687 10.626 6.366 10.201 0.0616 -0.0944 -1.0351 27705TIP3 OH239688 8.465 2.308 8.524 -0.2651 -0.1183 -0.7680 27705TIP3 H139689 8.444 2.327 8.432 -0.3638 0.8843 -0.5558 27705TIP3 H239690 8.401 2.359 8.573 0.1601 -0.1818 -0.1416 27706TIP3 OH239691 4.522 5.314 3.270 -0.8965 0.4760 0.2602 27706TIP3 H139692 4.582 5.387 3.287 0.2313 -0.0715 -1.1430 27706TIP3 H239693 4.507 5.317 3.175 -0.8824 -1.0460 0.1838 27707TIP3 OH239694 3.889 1.884 0.780 -0.1365 0.0617 0.2266 27707TIP3 H139695 3.888 1.832 0.700 3.0915 2.2758 -1.4549 27707TIP3 H239696 3.853 1.969 0.754 -0.8246 0.2498 1.6842 27708TIP3 OH239697 5.584 4.994 4.731 0.5947 0.2191 0.6311 27708TIP3 H139698 5.610 4.959 4.646 -1.3721 1.4944 -0.5610 27708TIP3 H239699 5.613 5.086 4.729 0.1728 0.3702 1.1769 27709TIP3 OH239700 1.477 10.925 4.880 0.1318 0.2102 -0.2199 27709TIP3 H139701 1.446 10.860 4.942 0.1275 0.7670 0.3652 27709TIP3 H239702 1.534 10.983 4.931 2.3249 -0.8657 -1.2652 27710TIP3 OH239703 4.752 4.994 12.303 -0.2832 0.4558 0.0143 27710TIP3 H139704 4.744 5.083 12.340 1.0446 1.1577 -1.3031 27710TIP3 H239705 4.826 4.955 12.350 0.6881 0.9444 -1.0783 27711TIP3 OH239706 6.535 4.548 12.924 -0.4802 0.4295 -1.1046 27711TIP3 H139707 6.610 4.515 12.875 -0.2205 -2.0552 0.8001 27711TIP3 H239708 6.469 4.479 12.918 -0.9007 0.5921 0.9124 27712TIP3 OH239709 0.690 2.766 9.860 -0.4805 -0.6233 -0.3303 27712TIP3 H139710 0.666 2.844 9.810 0.8860 0.0450 0.0086 27712TIP3 H239711 0.609 2.714 9.864 -1.1668 0.3212 -1.3626 27713TIP3 OH239712 5.060 0.682 2.081 0.0162 -0.4178 -0.4361 27713TIP3 H139713 5.054 0.771 2.117 2.7425 0.2248 -1.3280 27713TIP3 H239714 5.014 0.687 1.997 -0.3633 -0.0318 -0.2101 27714TIP3 OH239715 1.646 8.737 9.599 0.3640 -0.5871 0.9197 27714TIP3 H139716 1.594 8.803 9.645 0.0299 -0.2694 0.1034 27714TIP3 H239717 1.610 8.736 9.510 0.8626 -1.3355 0.7164 27715TIP3 OH239718 2.459 3.834 10.241 0.5494 -0.5722 -0.4401 27715TIP3 H139719 2.524 3.899 10.269 -0.1799 0.2303 -0.5402 27715TIP3 H239720 2.409 3.816 10.321 -0.9297 1.0031 -0.9576 27716TIP3 OH239721 9.627 6.128 0.278 0.0001 0.4250 -0.3254 27716TIP3 H139722 9.598 6.042 0.310 2.5760 -0.7310 -0.8443 27716TIP3 H239723 9.657 6.111 0.188 1.2065 1.7017 -0.1957 27717TIP3 OH239724 6.927 0.556 12.078 0.1139 0.2796 0.3530 27717TIP3 H139725 6.923 0.583 12.169 0.6753 -1.2549 0.8567 27717TIP3 H239726 7.019 0.569 12.053 0.2090 -0.3727 0.3560 27718TIP3 OH239727 2.810 11.423 11.774 -0.2935 0.1193 -0.0530 27718TIP3 H139728 2.845 11.400 11.688 -1.0021 0.4230 -0.4344 27718TIP3 H239729 2.796 11.517 11.771 -0.0169 0.1848 0.5157 27719TIP3 OH239730 10.655 4.777 3.047 0.4412 -0.0788 -0.4181 27719TIP3 H139731 10.705 4.838 3.100 -1.0868 1.1991 -0.3824 27719TIP3 H239732 10.595 4.832 2.996 -1.0696 -1.5197 -0.2921 27720TIP3 OH239733 8.918 8.149 3.116 0.1727 -0.2972 -0.8471 27720TIP3 H139734 8.884 8.108 3.036 -1.9193 -0.8481 0.2371 27720TIP3 H239735 8.927 8.076 3.178 3.2340 -0.1383 -0.9358 27721TIP3 OH239736 0.275 11.586 12.875 -0.1806 -0.0151 -0.0399 27721TIP3 H139737 0.370 11.576 12.870 -0.1977 0.3612 -1.1874 27721TIP3 H239738 0.248 11.611 12.787 -1.4258 -0.7816 0.1019 27722TIP3 OH239739 1.589 2.590 3.719 0.5315 -0.2506 -0.4239 27722TIP3 H139740 1.610 2.527 3.650 2.7604 -0.8173 0.6870 27722TIP3 H239741 1.527 2.544 3.776 1.6041 -1.2535 -0.0084 27723TIP3 OH239742 0.862 5.308 1.690 0.0688 -0.1205 0.0083 27723TIP3 H139743 0.910 5.226 1.684 -0.6834 -0.4916 -1.1760 27723TIP3 H239744 0.929 5.376 1.678 0.3435 -0.6304 -1.5260 27724TIP3 OH239745 3.300 4.389 11.364 0.2154 -0.0547 0.0767 27724TIP3 H139746 3.216 4.427 11.390 -3.0012 -5.0897 -1.4891 27724TIP3 H239747 3.334 4.349 11.444 -0.1117 0.0358 0.2637 27725TIP3 OH239748 4.230 6.290 2.219 -0.4778 0.0270 -0.0609 27725TIP3 H139749 4.228 6.218 2.156 0.9573 -0.1058 0.0263 27725TIP3 H239750 4.286 6.356 2.179 -0.2278 0.2888 0.7114 27726TIP3 OH239751 9.140 5.277 0.410 -0.9401 -0.0379 -0.0880 27726TIP3 H139752 9.216 5.310 0.458 0.7047 -1.0826 -1.8490 27726TIP3 H239753 9.124 5.342 0.342 -1.9464 0.4018 0.5421 27727TIP3 OH239754 4.118 11.720 10.769 0.2012 -0.5000 -0.2415 27727TIP3 H139755 4.038 11.695 10.722 -0.7838 0.3214 0.9229 27727TIP3 H239756 4.095 11.801 10.813 1.2816 -0.9070 1.1409 27728TIP3 OH239757 1.184 3.996 3.394 0.3316 0.0608 -0.6095 27728TIP3 H139758 1.108 4.015 3.338 -0.8365 -0.8049 0.6096 27728TIP3 H239759 1.184 3.901 3.402 0.9483 0.1284 0.2268 27729TIP3 OH239760 8.146 6.204 12.905 0.6387 0.1273 0.4600 27729TIP3 H139761 8.085 6.131 12.918 -0.5014 0.5774 -1.8039 27729TIP3 H239762 8.229 6.173 12.940 -0.0182 -1.9451 0.3080 27730TIP3 OH239763 2.899 8.726 9.516 -0.0195 -0.2147 -0.0779 27730TIP3 H139764 2.837 8.693 9.582 -0.1317 0.2530 0.0505 27730TIP3 H239765 2.970 8.764 9.567 0.5377 -1.0341 -0.2226 27731TIP3 OH239766 10.372 5.161 1.497 0.0567 -0.0133 0.1013 27731TIP3 H139767 10.439 5.117 1.550 -0.2486 -0.7344 -0.0943 27731TIP3 H239768 10.312 5.091 1.472 0.7539 0.0892 -2.0583 27732TIP3 OH239769 7.361 0.387 3.843 -0.1425 0.1992 0.9332 27732TIP3 H139770 7.441 0.396 3.895 0.3370 -2.1781 0.7565 27732TIP3 H239771 7.290 0.397 3.906 0.4159 -1.6000 1.9210 27733TIP3 OH239772 10.639 3.706 10.276 -0.0699 -0.0069 0.2198 27733TIP3 H139773 10.724 3.739 10.245 0.0719 0.4849 1.1051 27733TIP3 H239774 10.577 3.775 10.252 -0.3118 -0.5775 -0.8554 27734TIP3 OH239775 0.298 10.133 0.799 -0.1947 -0.1615 -0.1000 27734TIP3 H139776 0.221 10.079 0.780 -1.7257 1.0960 2.0283 27734TIP3 H239777 0.262 10.220 0.819 1.9521 0.9512 -0.7256 27735TIP3 OH239778 6.365 6.051 0.667 0.5725 0.3982 0.1204 27735TIP3 H139779 6.391 5.959 0.673 -0.5457 0.0831 0.4575 27735TIP3 H239780 6.439 6.095 0.625 0.6321 -0.8743 -1.1707 27736TIP3 OH239781 3.300 5.992 1.117 -0.3639 0.2719 -0.3164 27736TIP3 H139782 3.320 5.900 1.102 0.7209 0.3373 0.6176 27736TIP3 H239783 3.252 5.992 1.200 2.5100 0.7992 1.4665 27737TIP3 OH239784 3.672 6.702 8.295 0.2180 0.1161 0.0437 27737TIP3 H139785 3.749 6.667 8.250 -0.3263 0.9614 -1.6351 27737TIP3 H239786 3.663 6.791 8.261 -2.6745 -0.6166 -1.4526 27738TIP3 OH239787 0.352 8.223 11.417 -0.0535 -0.2021 0.1154 27738TIP3 H139788 0.336 8.241 11.510 0.0690 -0.0124 0.1008 27738TIP3 H239789 0.446 8.238 11.405 -0.2779 0.9819 -0.2947 27739TIP3 OH239790 9.515 3.064 11.832 -0.4066 -0.0972 0.1206 27739TIP3 H139791 9.604 3.043 11.860 -0.2974 -1.3221 -1.0471 27739TIP3 H239792 9.467 3.078 11.914 0.7639 0.2810 0.7765 27740TIP3 OH239793 5.038 5.104 8.306 0.3598 0.7908 0.0674 27740TIP3 H139794 5.087 5.024 8.289 2.0347 1.7427 0.0855 27740TIP3 H239795 4.989 5.120 8.226 -0.2027 -0.3779 0.1672 27741TIP3 OH239796 4.962 0.061 11.775 -0.5067 0.0028 -0.7582 27741TIP3 H139797 4.935 0.007 11.849 0.3131 -0.6031 -0.8853 27741TIP3 H239798 4.966 0.150 11.809 -2.3555 0.0874 -0.6608 27742TIP3 OH239799 7.146 0.470 3.986 0.0722 -0.1839 0.1042 27742TIP3 H139800 7.132 0.546 4.042 0.9282 -0.2865 0.4746 27742TIP3 H239801 7.063 0.459 3.939 -0.4271 0.3037 0.8543 27743TIP3 OH239802 11.123 2.398 1.330 0.0989 -0.2425 0.3082 27743TIP3 H139803 11.036 2.437 1.320 -0.0450 -0.8883 -1.2174 27743TIP3 H239804 11.108 2.303 1.323 0.9458 -0.3466 -0.3115 27744TIP3 OH239805 10.065 0.999 12.851 -0.3720 0.3405 0.5243 27744TIP3 H139806 10.094 0.931 12.789 -1.6046 -1.9440 2.2963 27744TIP3 H239807 10.069 1.080 12.801 1.8104 -0.8911 -1.5385 27745TIP3 OH239808 2.755 4.689 1.383 -0.4121 0.5999 -0.1906 27745TIP3 H139809 2.813 4.754 1.422 0.3257 0.6428 -1.3085 27745TIP3 H239810 2.688 4.674 1.449 2.4924 -1.7515 2.5997 27746TIP3 OH239811 3.479 2.336 11.100 0.0898 0.4889 0.7778 27746TIP3 H139812 3.499 2.420 11.141 -0.2829 1.0089 -0.0845 27746TIP3 H239813 3.385 2.341 11.079 -0.2630 -0.6840 1.9547 27747TIP3 OH239814 1.034 9.770 1.507 -0.0857 -0.7330 -0.1742 27747TIP3 H139815 1.033 9.739 1.597 -1.1602 -0.1330 0.0378 27747TIP3 H239816 1.126 9.781 1.486 0.1609 -0.4863 0.9929 27748TIP3 OH239817 5.453 2.185 1.989 0.1643 -0.2653 0.2361 27748TIP3 H139818 5.401 2.245 2.042 1.6248 1.1172 0.1712 27748TIP3 H239819 5.446 2.219 1.900 -1.2779 -1.8666 -0.3035 27749TIP3 OH239820 1.523 7.832 11.136 -0.1057 -0.3427 -0.2769 27749TIP3 H139821 1.508 7.744 11.101 -0.3719 -0.9034 1.1751 27749TIP3 H239822 1.474 7.889 11.078 2.0793 -0.8081 -2.7993 27750TIP3 OH239823 9.451 7.664 1.761 0.5814 0.1616 -0.4000 27750TIP3 H139824 9.426 7.755 1.741 -0.1915 -0.0879 -0.6280 27750TIP3 H239825 9.397 7.611 1.702 1.2811 -0.4365 -0.5099 27751TIP3 OH239826 11.010 1.479 0.965 0.5483 -0.3707 0.0073 27751TIP3 H139827 11.016 1.472 0.870 2.5156 -0.9119 0.1273 27751TIP3 H239828 10.917 1.465 0.984 0.1692 -0.5918 -1.7890 27752TIP3 OH239829 1.156 1.748 9.026 0.2405 -0.3584 0.5727 27752TIP3 H139830 1.226 1.694 8.990 -0.1673 0.6671 -1.9399 27752TIP3 H239831 1.176 1.837 8.997 -0.8563 0.3231 1.8034 27753TIP3 OH239832 7.897 3.782 10.542 -0.5265 -0.0336 -0.1654 27753TIP3 H139833 7.846 3.723 10.487 1.0390 -0.3455 -1.3508 27753TIP3 H239834 7.908 3.735 10.624 -3.4210 0.6901 0.7720 27754TIP3 OH239835 0.184 3.728 1.467 0.0744 -0.2346 0.3714 27754TIP3 H139836 0.154 3.664 1.403 1.8536 -0.7536 0.0051 27754TIP3 H239837 0.135 3.807 1.447 0.9514 -0.2130 -2.0124 27755TIP3 OH239838 4.673 2.321 9.456 -0.0521 -0.3737 0.6327 27755TIP3 H139839 4.609 2.379 9.497 0.7298 0.3822 0.8248 27755TIP3 H239840 4.683 2.249 9.518 -0.0646 -0.0418 1.0280 27756TIP3 OH239841 6.234 11.315 8.889 0.0371 -0.1687 0.5001 27756TIP3 H139842 6.285 11.272 8.821 0.3193 1.3951 -0.3209 27756TIP3 H239843 6.288 11.307 8.968 2.7449 3.3113 -0.7760 27757TIP3 OH239844 1.016 3.896 9.923 -0.6128 -0.3156 -0.0728 27757TIP3 H139845 0.989 3.940 9.842 0.5830 -0.2680 -0.4648 27757TIP3 H239846 1.047 3.967 9.979 0.8436 -0.5670 -0.5146 27758TIP3 OH239847 9.982 3.314 0.536 0.4902 0.2074 0.3571 27758TIP3 H139848 10.003 3.266 0.456 3.9589 1.0538 0.5760 27758TIP3 H239849 9.961 3.246 0.600 2.6648 -0.9193 -0.0320 27759TIP3 OH239850 0.278 11.702 7.988 -0.4559 0.4174 -0.4654 27759TIP3 H139851 0.364 11.676 8.019 -1.3881 -0.2788 1.7646 27759TIP3 H239852 0.234 11.620 7.966 -0.7248 0.7242 -1.0818 27760TIP3 OH239853 8.244 8.076 0.445 -0.2478 -0.0424 -0.0396 27760TIP3 H139854 8.192 8.037 0.515 0.0140 -0.8027 -0.2606 27760TIP3 H239855 8.305 8.134 0.490 -0.4671 -0.0818 0.3151 27761TIP3 OH239856 3.028 3.501 0.579 -0.1449 -0.7697 0.1232 27761TIP3 H139857 2.961 3.562 0.608 -0.4296 -2.0795 2.5172 27761TIP3 H239858 3.105 3.556 0.562 -0.4422 0.3235 1.9896 27762TIP3 OH239859 1.608 1.092 3.353 0.7030 0.4003 -0.3753 27762TIP3 H139860 1.611 1.188 3.347 1.6330 0.5638 1.8272 27762TIP3 H239861 1.577 1.074 3.441 1.8550 -1.3012 -0.2647 27763TIP3 OH239862 9.892 5.290 4.838 -0.2044 -0.0368 -0.0160 27763TIP3 H139863 9.880 5.381 4.810 1.8076 0.1863 -0.3049 27763TIP3 H239864 9.971 5.261 4.792 1.8362 -0.4772 3.4018 27764TIP3 OH239865 2.681 5.829 1.245 0.1428 0.0617 -0.3501 27764TIP3 H139866 2.765 5.875 1.243 0.4876 -0.4219 1.4998 27764TIP3 H239867 2.656 5.828 1.338 -0.1675 -2.9042 -0.3684 27765TIP3 OH239868 6.173 10.395 8.827 0.3360 0.3945 0.2807 27765TIP3 H139869 6.227 10.474 8.825 1.3964 -0.3112 -0.1406 27765TIP3 H239870 6.174 10.367 8.918 -0.8833 1.4087 0.6214 27766TIP3 OH239871 0.943 7.105 10.587 0.3823 0.0683 -0.4085 27766TIP3 H139872 0.974 7.195 10.601 3.6221 -1.0391 0.4626 27766TIP3 H239873 0.893 7.085 10.666 -0.5115 1.1400 -0.6815 27767TIP3 OH239874 2.612 2.291 10.811 -0.0228 0.8030 0.1693 27767TIP3 H139875 2.699 2.315 10.778 -0.1174 -1.0528 -1.5986 27767TIP3 H239876 2.556 2.364 10.785 0.8281 1.6486 0.6298 27768TIP3 OH239877 0.116 10.292 2.154 0.5542 0.2363 0.1661 27768TIP3 H139878 0.032 10.337 2.164 0.7669 0.9107 -0.8650 27768TIP3 H239879 0.098 10.202 2.180 -0.0563 0.7466 1.5817 27769TIP3 OH239880 5.145 2.858 9.683 -0.7870 -0.2043 0.0861 27769TIP3 H139881 5.209 2.928 9.693 -0.1875 -0.3100 -2.3495 27769TIP3 H239882 5.114 2.840 9.772 2.9331 -0.5575 1.4648 27770TIP3 OH239883 11.371 1.538 10.996 -0.2392 -0.1387 -0.2281 27770TIP3 H139884 11.420 1.567 11.072 -1.8227 -0.0120 0.8047 27770TIP3 H239885 11.327 1.617 10.964 0.4088 -0.1956 -1.2712 27771TIP3 OH239886 2.262 7.030 0.581 -0.0721 -0.2237 -0.0488 27771TIP3 H139887 2.237 6.956 0.636 -0.5982 0.4493 0.6487 27771TIP3 H239888 2.264 6.995 0.492 0.6396 -1.2946 0.3804 27772TIP3 OH239889 5.759 9.533 9.034 -0.6755 -0.2221 0.7707 27772TIP3 H139890 5.847 9.560 9.009 -0.2806 -1.7461 0.4279 27772TIP3 H239891 5.701 9.588 8.982 0.0917 0.0993 0.2509 27773TIP3 OH239892 9.620 11.279 1.724 -0.1328 0.1769 0.5192 27773TIP3 H139893 9.640 11.353 1.667 2.4149 0.6047 1.8132 27773TIP3 H239894 9.702 11.261 1.769 -1.0586 -2.5347 1.3173 27774TIP3 OH239895 3.609 0.727 10.574 0.2983 0.0058 0.2197 27774TIP3 H139896 3.671 0.654 10.574 1.7681 1.0631 3.1333 27774TIP3 H239897 3.532 0.693 10.620 0.3268 -0.1741 0.1342 27775TIP3 OH239898 8.128 7.357 3.172 0.1240 -0.1353 -0.2482 27775TIP3 H139899 8.118 7.271 3.212 -1.6033 0.1289 -0.0720 27775TIP3 H239900 8.097 7.419 3.238 -1.9770 0.3553 -1.6026 27776TIP3 OH239901 8.576 8.666 3.216 -0.5146 0.3819 0.3241 27776TIP3 H139902 8.507 8.599 3.212 -0.3201 0.2286 -2.0287 27776TIP3 H239903 8.656 8.619 3.193 -0.0216 1.0152 0.7215 27777TIP3 OH239904 10.653 11.708 4.563 -0.1335 0.0142 -0.3844 27777TIP3 H139905 10.732 11.675 4.605 -1.3057 0.2369 2.1908 27777TIP3 H239906 10.584 11.648 4.591 -1.5783 2.1548 1.0010 27778TIP3 OH239907 3.893 11.492 12.085 0.2379 -0.5450 -0.3282 27778TIP3 H139908 3.876 11.433 12.012 0.8104 -0.7075 -0.3411 27778TIP3 H239909 3.807 11.520 12.114 -0.0067 -0.6971 -0.8874 27779TIP3 OH239910 0.634 5.930 10.454 0.0306 0.0590 -0.2719 27779TIP3 H139911 0.717 5.978 10.451 -0.1061 0.2562 -1.1752 27779TIP3 H239912 0.633 5.890 10.541 1.3805 -0.4922 -0.4824 27780TIP3 OH239913 1.767 6.126 2.364 -0.6056 0.1563 -0.5624 27780TIP3 H139914 1.773 6.081 2.280 1.6285 -0.5777 -0.0778 27780TIP3 H239915 1.835 6.192 2.360 -0.4207 0.0545 0.6876 27781TIP3 OH239916 4.878 7.673 12.640 0.2170 -0.3597 0.2654 27781TIP3 H139917 4.790 7.671 12.679 -0.3591 2.1494 -0.6999 27781TIP3 H239918 4.863 7.698 12.549 2.0262 4.9133 1.0830 27782TIP3 OH239919 11.228 7.329 2.053 0.1771 -0.0597 0.6956 27782TIP3 H139920 11.209 7.419 2.029 1.4806 0.3091 0.9693 27782TIP3 H239921 11.205 7.278 1.975 0.6246 0.6565 0.0900 27783TIP3 OH239922 4.690 4.488 0.193 0.0524 0.1812 0.1834 27783TIP3 H139923 4.677 4.520 0.282 -0.9616 -0.3994 0.2676 27783TIP3 H239924 4.657 4.558 0.137 0.3131 0.3803 0.2788 27784TIP3 OH239925 11.106 11.774 8.340 0.5000 -0.0634 -0.5486 27784TIP3 H139926 11.124 11.843 8.404 -0.2418 0.3600 -0.7843 27784TIP3 H239927 11.185 11.770 8.286 0.1289 1.4028 -1.2527 27785TIP3 OH239928 6.770 11.029 0.311 0.0945 -0.4957 -0.3348 27785TIP3 H139929 6.817 10.975 0.375 -0.4137 0.2128 0.6675 27785TIP3 H239930 6.683 10.991 0.306 -0.9451 1.3569 1.9336 27786TIP3 OH239931 8.660 3.773 10.204 0.0435 -0.0132 -0.1738 27786TIP3 H139932 8.595 3.706 10.230 -0.2261 0.9821 1.8876 27786TIP3 H239933 8.620 3.816 10.128 0.1669 -2.0507 -1.4818 27787TIP3 OH239934 1.681 8.917 10.361 -0.1803 -0.4431 0.1451 27787TIP3 H139935 1.637 8.913 10.446 -0.2980 -1.3709 0.0520 27787TIP3 H239936 1.774 8.923 10.382 -0.3182 3.1710 0.3807 27788TIP3 OH239937 5.411 11.266 2.725 0.2117 -0.2947 0.1716 27788TIP3 H139938 5.433 11.347 2.680 -2.2257 0.6561 0.5177 27788TIP3 H239939 5.472 11.262 2.799 0.8951 0.7609 -0.3164 27789TIP3 OH239940 5.574 0.784 8.716 -0.5690 -0.1059 -0.0298 27789TIP3 H139941 5.593 0.832 8.797 -1.0168 -0.9615 0.6075 27789TIP3 H239942 5.640 0.714 8.715 -2.1789 -1.7231 1.0164 27790TIP3 OH239943 11.354 9.664 11.095 -0.3237 -0.2550 -0.7049 27790TIP3 H139944 11.406 9.685 11.172 -0.3941 0.2112 -0.7758 27790TIP3 H239945 11.415 9.621 11.035 -0.3271 -0.8314 -0.2985 27791TIP3 OH239946 8.816 2.025 2.593 -0.3425 -0.1855 -0.6817 27791TIP3 H139947 8.801 1.973 2.672 -1.4190 1.6805 0.4244 27791TIP3 H239948 8.903 2.000 2.564 -0.8274 -2.6439 -0.2883 27792TIP3 OH239949 6.912 7.467 9.329 -0.3883 0.5411 -0.1344 27792TIP3 H139950 6.905 7.562 9.323 0.4498 0.6053 -0.2232 27792TIP3 H239951 6.980 7.444 9.266 -0.9717 -0.1753 -0.5087 27793TIP3 OH239952 3.905 4.737 3.668 0.1641 -0.2305 0.0675 27793TIP3 H139953 3.968 4.743 3.740 1.0307 0.5790 -0.7371 27793TIP3 H239954 3.917 4.818 3.619 -0.6267 -0.6397 -0.8262 27794TIP3 OH239955 7.825 1.152 2.773 0.8891 0.1589 0.1185 27794TIP3 H139956 7.887 1.214 2.735 0.7551 -0.0684 -0.4878 27794TIP3 H239957 7.860 1.134 2.861 0.3880 1.8381 0.6968 27795TIP3 OH239958 3.820 9.309 3.545 0.3474 0.9226 -0.2578 27795TIP3 H139959 3.781 9.294 3.458 0.0107 -0.0218 0.0416 27795TIP3 H239960 3.773 9.385 3.579 1.0355 1.8023 -1.2187 27796TIP3 OH239961 3.783 6.337 10.835 0.0589 0.0504 0.6458 27796TIP3 H139962 3.719 6.377 10.893 -0.1333 2.3372 -1.0084 27796TIP3 H239963 3.732 6.280 10.778 -0.0048 -0.7408 1.4783 27797TIP3 OH239964 9.881 1.008 10.937 -0.2178 0.5427 0.3017 27797TIP3 H139965 9.920 0.928 10.902 0.9116 1.4301 -0.5322 27797TIP3 H239966 9.875 0.992 11.032 -0.9054 -0.8789 0.0476 27798TIP3 OH239967 9.363 10.736 10.346 -0.3537 -0.2574 0.3001 27798TIP3 H139968 9.306 10.801 10.387 -1.5031 -1.1550 0.2068 27798TIP3 H239969 9.368 10.763 10.254 1.0297 0.9410 0.7010 27799TIP3 OH239970 4.702 3.389 4.201 0.0251 -0.2026 -0.0269 27799TIP3 H139971 4.698 3.464 4.260 -0.3941 0.1197 -0.4635 27799TIP3 H239972 4.651 3.321 4.245 -0.6046 0.1586 -0.1919 27800TIP3 OH239973 5.969 7.200 8.498 0.6002 0.1227 -0.3380 27800TIP3 H139974 5.876 7.221 8.513 0.6530 1.1245 -1.2571 27800TIP3 H239975 6.016 7.271 8.543 0.8506 0.7667 -1.5734 27801TIP3 OH239976 11.701 11.792 11.612 0.0813 0.1882 0.1313 27801TIP3 H139977 11.647 11.871 11.607 2.8302 2.2233 -0.5790 27801TIP3 H239978 11.703 11.758 11.522 -0.6575 -0.3600 0.3225 27802TIP3 OH239979 10.586 0.060 4.461 0.2393 -0.4218 -0.0828 27802TIP3 H139980 10.595 -0.029 4.495 -0.1902 -1.1910 -1.8502 27802TIP3 H239981 10.660 0.070 4.401 -0.2583 0.0361 -0.6331 27803TIP3 OH239982 3.723 1.237 10.970 0.0781 -0.2622 0.1992 27803TIP3 H139983 3.647 1.222 11.026 0.7335 -0.8981 0.9469 27803TIP3 H239984 3.796 1.249 11.031 0.6753 -0.1958 -0.5095 27804TIP3 OH239985 5.811 2.797 4.797 0.4744 -0.6038 -0.0466 27804TIP3 H139986 5.833 2.888 4.780 0.5509 -0.5089 0.5529 27804TIP3 H239987 5.759 2.799 4.878 -1.8836 -0.7827 -1.4464 27805TIP3 OH239988 5.477 1.538 8.779 0.3217 0.6617 -0.2822 27805TIP3 H139989 5.522 1.464 8.739 -0.3310 0.1957 -0.1809 27805TIP3 H239990 5.431 1.500 8.854 1.6992 1.5429 1.0692 27806TIP3 OH239991 10.748 3.878 3.958 -0.1293 0.6462 0.3731 27806TIP3 H139992 10.682 3.866 4.026 0.1587 0.3365 0.6030 27806TIP3 H239993 10.699 3.877 3.876 -0.3027 -0.5802 0.4741 27807TIP3 OH239994 6.630 3.823 1.193 0.3699 0.3193 0.4325 27807TIP3 H139995 6.576 3.887 1.147 -0.0416 -0.7074 -0.5579 27807TIP3 H239996 6.642 3.752 1.130 3.8485 0.9790 0.1802 27808TIP3 OH239997 9.529 2.863 11.239 -0.5048 -0.1121 0.1217 27808TIP3 H139998 9.621 2.841 11.258 -0.4608 -1.4661 -1.3777 27808TIP3 H239999 9.533 2.951 11.202 -0.0307 0.5255 1.6278 27809TIP3 OH240000 10.519 11.167 1.559 0.2294 0.1273 0.0018 27809TIP3 H140001 10.509 11.255 1.594 -0.0013 0.1183 -0.0415 27809TIP3 H240002 10.430 11.138 1.539 0.3926 0.3761 -1.2015 27810TIP3 OH240003 7.192 6.319 8.540 -0.1666 0.4488 0.0423 27810TIP3 H140004 7.164 6.353 8.626 -1.7062 -0.8892 0.1056 27810TIP3 H240005 7.234 6.395 8.498 0.0840 1.3065 1.7131 27811TIP3 OH240006 10.167 8.449 10.538 0.0954 0.1469 0.1066 27811TIP3 H140007 10.169 8.397 10.458 -1.1914 0.3116 -0.0545 27811TIP3 H240008 10.257 8.477 10.551 0.7671 -1.8207 0.0125 27812TIP3 OH240009 0.647 9.221 9.582 -0.1997 -0.2441 -0.3429 27812TIP3 H140010 0.743 9.221 9.589 -0.2787 0.9090 1.4507 27812TIP3 H240011 0.630 9.214 9.489 1.5595 -3.1372 -0.5945 27813TIP3 OH240012 2.319 3.337 4.271 0.2378 0.1406 -0.8372 27813TIP3 H140013 2.295 3.421 4.232 -0.0831 -0.3608 -1.7453 27813TIP3 H240014 2.236 3.293 4.288 0.3826 0.2094 0.1350 27814TIP3 OH240015 8.601 11.311 3.950 -0.5100 0.3850 -0.0686 27814TIP3 H140016 8.621 11.255 4.025 -1.4228 1.4361 1.0206 27814TIP3 H240017 8.675 11.301 3.891 -0.0390 -0.9245 0.7073 27815TIP3 OH240018 0.726 3.571 8.410 -0.5011 0.7808 0.3600 27815TIP3 H140019 0.701 3.501 8.350 -1.1439 1.8490 -0.6441 27815TIP3 H240020 0.819 3.555 8.428 -0.5997 -0.2185 0.0081 27816TIP3 OH240021 11.231 2.802 1.264 -0.1456 0.5749 0.5777 27816TIP3 H140022 11.242 2.806 1.169 -1.2878 2.4738 0.4808 27816TIP3 H240023 11.142 2.771 1.277 -0.2954 1.1784 1.0154 27817TIP3 OH240024 7.728 4.324 12.729 -0.3178 -0.7641 -1.2272 27817TIP3 H140025 7.679 4.249 12.763 0.0785 -0.3564 0.3335 27817TIP3 H240026 7.797 4.339 12.794 2.3645 -1.7282 -3.5939 27818TIP3 OH240027 11.623 5.735 11.814 -0.3143 -0.0546 0.4800 27818TIP3 H140028 11.710 5.763 11.844 1.5618 -2.3359 -2.3495 27818TIP3 H240029 11.619 5.762 11.723 -2.1031 -1.1021 0.2005 27819TIP3 OH240030 4.522 0.971 12.692 -0.0928 -0.5886 0.0097 27819TIP3 H140031 4.608 0.929 12.698 -0.6176 -1.5858 0.6950 27819TIP3 H240032 4.475 0.920 12.627 0.1615 0.5898 -1.1412 27820TIP3 OH240033 6.710 4.187 10.625 -0.0359 -0.0803 0.5409 27820TIP3 H140034 6.766 4.242 10.571 -1.4078 0.6096 -0.2242 27820TIP3 H240035 6.632 4.172 10.571 -0.9574 -0.3115 1.9036 27821TIP3 OH240036 11.503 1.862 2.555 0.1704 -0.1236 -0.7668 27821TIP3 H140037 11.527 1.795 2.491 -0.4702 -0.2180 -0.9110 27821TIP3 H240038 11.586 1.884 2.599 0.5805 -0.1982 -1.4897 27822TIP3 OH240039 11.077 9.017 4.030 0.0162 0.5536 -0.0408 27822TIP3 H140040 11.036 9.103 4.023 2.4432 1.7840 -0.5238 27822TIP3 H240041 11.116 9.002 3.943 2.2811 0.4740 0.9091 27823TIP3 OH240042 9.420 0.756 0.302 -0.2918 0.7443 -0.1123 27823TIP3 H140043 9.395 0.736 0.392 1.3312 -0.1066 0.1997 27823TIP3 H240044 9.338 0.760 0.254 -1.1221 0.1686 1.2070 27824TIP3 OH240045 5.734 2.215 1.966 0.5806 1.1497 -0.2611 27824TIP3 H140046 5.742 2.308 1.988 -0.6057 1.3410 -0.5214 27824TIP3 H240047 5.643 2.194 1.989 1.4834 -0.5478 1.9621 27825TIP3 OH240048 10.217 0.355 11.720 -0.2190 0.3917 -0.0540 27825TIP3 H140049 10.289 0.336 11.780 0.0084 -1.8812 -0.9304 27825TIP3 H240050 10.139 0.323 11.765 -0.1052 -0.9115 -0.7350 27826TIP3 OH240051 6.951 9.709 12.522 -0.0266 0.0173 -0.2952 27826TIP3 H140052 6.966 9.637 12.460 0.0807 -0.0348 -0.2098 27826TIP3 H240053 6.930 9.784 12.467 0.0758 -0.0270 -0.3961 27827TIP3 OH240054 10.545 8.492 4.592 0.6436 -0.1727 0.7727 27827TIP3 H140055 10.605 8.553 4.549 -0.2947 -0.8821 -1.7537 27827TIP3 H240056 10.482 8.549 4.637 1.3114 0.6503 0.7058 27828TIP3 OH240057 6.547 7.060 9.506 -0.1729 -0.5502 -0.2066 27828TIP3 H140058 6.594 7.141 9.486 -1.2889 0.8057 2.2458 27828TIP3 H240059 6.465 7.067 9.457 -1.1789 0.8824 1.5401 27829TIP3 OH240060 3.609 6.191 0.619 0.3304 -0.2188 0.5579 27829TIP3 H140061 3.607 6.283 0.644 -1.1001 0.2823 -1.1613 27829TIP3 H240062 3.699 6.174 0.594 0.4872 0.8842 0.3331 27830TIP3 OH240063 2.376 2.682 7.891 0.1331 0.3057 -0.0090 27830TIP3 H140064 2.337 2.596 7.907 1.2138 -0.8216 -2.9100 27830TIP3 H240065 2.327 2.741 7.949 -2.0663 -1.9078 0.5635 27831TIP3 OH240066 5.788 0.170 3.768 0.3578 0.3116 -0.1374 27831TIP3 H140067 5.788 0.151 3.862 -0.4489 0.5175 -0.0889 27831TIP3 H240068 5.772 0.085 3.726 -0.2776 0.3825 -0.0443 27832TIP3 OH240069 8.283 4.303 8.986 -0.2229 0.0567 -0.4084 27832TIP3 H140070 8.343 4.376 9.002 0.3372 -0.4824 0.0131 27832TIP3 H240071 8.307 4.270 8.900 0.3757 -0.4109 -0.0747 27833TIP3 OH240072 6.902 3.172 0.071 -0.3009 0.2606 -0.1361 27833TIP3 H140073 6.823 3.118 0.074 0.0398 -0.2177 0.5226 27833TIP3 H240074 6.912 3.194 -0.022 0.0659 -1.6094 -0.5948 27834TIP3 OH240075 4.265 7.159 2.834 -0.9900 0.2627 -0.3927 27834TIP3 H140076 4.300 7.216 2.765 -0.8022 -1.1161 -1.4897 27834TIP3 H240077 4.314 7.183 2.912 -1.4946 2.1582 -0.5984 27835TIP3 OH240078 11.861 3.218 12.487 -0.2441 -0.1015 -0.5806 27835TIP3 H140079 11.930 3.251 12.430 1.6782 -1.3177 0.9238 27835TIP3 H240080 11.886 3.128 12.505 -2.3908 -0.6744 -0.1506 27836TIP3 OH240081 4.685 5.024 11.505 -0.3436 0.2071 -0.8346 27836TIP3 H140082 4.623 4.953 11.521 -1.7398 1.2380 -1.3892 27836TIP3 H240083 4.700 5.023 11.411 2.6598 -1.6932 -0.4598 27837TIP3 OH240084 2.208 5.539 2.512 -0.8479 -0.1705 0.2377 27837TIP3 H140085 2.215 5.633 2.499 -1.2730 -0.3037 -1.1585 27837TIP3 H240086 2.157 5.529 2.592 1.0714 0.7499 1.6534 27838TIP3 OH240087 4.860 9.246 0.025 -0.2518 0.3244 -0.7825 27838TIP3 H140088 4.825 9.210 -0.056 -1.9044 0.4241 -0.1487 27838TIP3 H240089 4.858 9.173 0.087 -1.1553 0.8210 -0.2096 27839TIP3 OH240090 5.696 0.612 2.440 0.3267 0.1530 0.1984 27839TIP3 H140091 5.651 0.625 2.357 0.5373 -0.8480 -0.0842 27839TIP3 H240092 5.789 0.621 2.418 0.3526 0.5129 0.4502 27840TIP3 OH240093 4.786 10.807 2.913 -0.3543 -0.6367 0.1461 27840TIP3 H140094 4.736 10.817 2.832 -1.1734 0.6747 0.7909 27840TIP3 H240095 4.849 10.879 2.912 -0.2512 -0.7157 0.5869 27841TIP3 OH240096 0.923 8.753 12.663 -0.3785 0.0492 0.4246 27841TIP3 H140097 0.882 8.821 12.609 0.3115 0.5835 0.5472 27841TIP3 H240098 1.015 8.755 12.637 -0.4362 -1.1936 0.0854 27842TIP3 OH240099 4.466 4.101 11.974 0.1181 0.5598 -0.9738 27842TIP3 H140100 4.524 4.132 12.044 -0.6138 0.7666 -0.4454 27842TIP3 H240101 4.378 4.105 12.012 -0.0626 -1.8350 -0.9910 27843TIP3 OH240102 2.315 6.852 11.156 0.1698 0.2843 -0.4193 27843TIP3 H140103 2.363 6.832 11.076 1.2743 -2.3809 0.8038 27843TIP3 H240104 2.233 6.803 11.148 0.9351 -1.2758 0.6405 27844TIP3 OH240105 4.930 6.036 3.489 0.0981 0.0005 -0.2214 27844TIP3 H140106 4.941 5.961 3.546 -0.0030 -0.9463 -1.4064 27844TIP3 H240107 4.988 6.019 3.415 -0.3230 0.8163 -0.7603 27845TIP3 OH240108 8.289 10.355 9.801 0.1478 0.1628 0.5904 27845TIP3 H140109 8.212 10.407 9.823 0.8379 0.7992 1.6119 27845TIP3 H240110 8.288 10.282 9.864 0.7610 0.5851 1.1084 27846TIP3 OH240111 4.130 0.832 2.131 0.3938 0.1799 0.1492 27846TIP3 H140112 4.129 0.790 2.217 1.3976 0.3585 0.2674 27846TIP3 H240113 4.060 0.898 2.135 -1.5442 -1.7674 -0.2195 27847TIP3 OH240114 0.085 2.769 0.749 0.3987 -0.1549 -0.0819 27847TIP3 H140115 0.157 2.830 0.736 -0.2882 1.1847 1.8703 27847TIP3 H240116 0.107 2.722 0.830 0.2465 -1.5530 -0.8142 27848TIP3 OH240117 3.751 6.460 3.393 -0.1888 -0.4770 -0.1047 27848TIP3 H140118 3.733 6.554 3.402 -1.4921 -0.8673 1.9281 27848TIP3 H240119 3.738 6.442 3.300 1.5991 1.6232 -0.8427 27849TIP3 OH240120 6.907 11.259 4.182 0.7285 -0.0872 -0.0402 27849TIP3 H140121 6.992 11.282 4.220 0.6377 0.3544 -0.0915 27849TIP3 H240122 6.844 11.309 4.234 0.6707 1.2675 -1.3412 27850TIP3 OH240123 2.330 0.246 2.456 -0.0247 -0.1436 0.5589 27850TIP3 H140124 2.352 0.336 2.432 0.0011 -0.5491 -1.0257 27850TIP3 H240125 2.254 0.255 2.514 -0.5933 0.8533 -0.2989 27851TIP3 OH240126 11.351 11.670 11.754 0.0485 -0.5340 0.2885 27851TIP3 H140127 11.263 11.654 11.787 0.0827 -2.1571 -0.3427 27851TIP3 H240128 11.345 11.652 11.661 1.3426 -1.9929 0.4588 27852TIP3 OH240129 8.453 11.429 1.412 0.1577 -0.0094 -0.1489 27852TIP3 H140130 8.417 11.410 1.499 0.9293 -0.0523 0.1683 27852TIP3 H240131 8.427 11.520 1.396 -0.0277 -0.0141 0.1059 27853TIP3 OH240132 3.881 0.633 10.090 -0.0853 0.4694 -0.5016 27853TIP3 H140133 3.887 0.713 10.037 1.9961 1.4798 1.1070 27853TIP3 H240134 3.797 0.642 10.136 -0.4804 1.0703 -1.3046 27854TIP3 OH240135 1.402 10.565 9.723 0.0652 -0.6599 0.4950 27854TIP3 H140136 1.497 10.552 9.714 0.0514 -0.6561 0.3404 27854TIP3 H240137 1.394 10.634 9.788 0.2167 0.3525 -0.5336 27855TIP3 OH240138 3.795 0.222 0.777 -0.2611 0.0331 0.3936 27855TIP3 H140139 3.877 0.185 0.744 -0.4279 -0.9039 0.9677 27855TIP3 H240140 3.733 0.148 0.774 -1.0275 0.6694 0.1731 27856TIP3 OH240141 8.266 8.935 1.333 -0.2209 0.5565 -0.2065 27856TIP3 H140142 8.254 9.018 1.286 -1.8274 0.5674 0.1688 27856TIP3 H240143 8.187 8.926 1.386 -0.0908 -1.2471 -0.2710 27857TIP3 OH240144 8.678 0.107 2.083 -0.2258 -0.0070 -0.0981 27857TIP3 H140145 8.753 0.048 2.069 0.7490 1.0014 0.6594 27857TIP3 H240146 8.703 0.188 2.039 -1.4329 -0.0494 -0.8903 27858TIP3 OH240147 5.774 2.499 3.262 0.8290 -0.1013 -0.0024 27858TIP3 H140148 5.693 2.470 3.220 -0.6179 1.5510 1.4250 27858TIP3 H240149 5.823 2.419 3.279 -0.3292 -1.1226 -1.2668 27859TIP3 OH240150 10.259 7.071 1.795 0.4527 -0.4237 0.1593 27859TIP3 H140151 10.319 7.040 1.863 -0.9214 -0.8241 1.2483 27859TIP3 H240152 10.294 7.035 1.714 0.4865 -2.5102 1.0245 27860TIP3 OH240153 9.513 1.941 9.992 0.0044 0.2800 -0.0672 27860TIP3 H140154 9.446 1.897 10.045 -0.7883 1.4359 -0.0693 27860TIP3 H240155 9.595 1.927 10.040 -0.3536 -0.4951 0.3363 27861TIP3 OH240156 11.557 6.393 0.708 -0.1014 -0.0558 0.3585 27861TIP3 H140157 11.551 6.373 0.614 0.6464 0.3059 0.2283 27861TIP3 H240158 11.469 6.424 0.731 0.0768 1.2190 -0.5563 27862TIP3 OH240159 11.612 1.497 9.384 0.6537 -0.2040 -0.6264 27862TIP3 H140160 11.681 1.562 9.373 0.1388 0.5220 0.2865 27862TIP3 H240161 11.531 1.547 9.385 0.3092 -0.7307 0.9818 27863TIP3 OH240162 8.548 2.166 12.910 -0.6556 0.3765 0.3163 27863TIP3 H140163 8.584 2.158 12.999 1.2686 1.4677 -0.3061 27863TIP3 H240164 8.480 2.098 12.906 1.1059 -1.6275 1.7006 27864TIP3 OH240165 10.183 8.194 2.527 0.1173 -0.0962 0.3320 27864TIP3 H140166 10.224 8.222 2.446 -0.9689 -3.1485 -1.4472 27864TIP3 H240167 10.253 8.152 2.577 0.2312 -0.8397 -0.4263 27865TIP3 OH240168 10.402 11.642 10.535 -0.2385 -0.2297 0.1136 27865TIP3 H140169 10.362 11.565 10.494 1.3895 -0.9091 -0.2609 27865TIP3 H240170 10.493 11.640 10.506 0.2592 0.8741 1.5059 27866TIP3 OH240171 3.845 5.440 0.954 0.8796 -0.2207 0.3735 27866TIP3 H140172 3.867 5.520 1.001 -0.0772 0.3058 -0.0479 27866TIP3 H240173 3.800 5.470 0.875 2.5132 -1.0767 -0.9449 27867TIP3 OH240174 9.920 8.398 2.813 0.0189 -0.2288 -0.1724 27867TIP3 H140175 9.933 8.343 2.735 0.4799 -0.3170 -0.0381 27867TIP3 H240176 9.863 8.346 2.870 1.7912 -1.3456 0.6906 27868TIP3 OH240177 7.426 11.508 8.215 0.2904 -0.1536 0.4775 27868TIP3 H140178 7.376 11.538 8.291 -1.1017 -0.9162 -0.1010 27868TIP3 H240179 7.497 11.456 8.253 0.6892 0.9510 1.3194 27869TIP3 OH240180 5.914 3.940 11.659 -0.6104 -0.0277 -0.2679 27869TIP3 H140181 5.922 3.999 11.584 -0.1071 -0.9417 -0.9495 27869TIP3 H240182 5.904 3.853 11.621 0.4604 -0.6109 0.7264 27870TIP3 OH240183 10.840 2.492 11.918 0.6181 -0.1597 -0.0798 27870TIP3 H140184 10.909 2.428 11.936 0.4391 -1.8970 -4.4216 27870TIP3 H240185 10.761 2.440 11.904 -0.4278 1.3727 -0.1352 27871TIP3 OH240186 8.119 6.100 12.118 0.1872 -0.0175 0.4096 27871TIP3 H140187 8.163 6.106 12.203 -0.1498 -1.9997 0.7582 27871TIP3 H240188 8.039 6.050 12.136 1.5091 -3.0961 -1.5233 27872TIP3 OH240189 8.883 0.242 12.687 -0.3081 -0.3626 0.1695 27872TIP3 H140190 8.974 0.213 12.688 -0.4583 -0.9034 -0.9579 27872TIP3 H240191 8.850 0.219 12.774 0.5530 -0.3764 0.5065 27873TIP3 OH240192 0.367 2.136 4.247 0.2933 0.2191 -0.4316 27873TIP3 H140193 0.276 2.154 4.226 1.3822 5.1001 -2.3708 27873TIP3 H240194 0.374 2.154 4.341 -0.5826 0.8195 -0.4722 27874TIP3 OH240195 6.819 1.528 12.944 0.3102 -0.0453 -0.1395 27874TIP3 H140196 6.842 1.516 13.036 0.0948 -0.4890 -0.1354 27874TIP3 H240197 6.846 1.446 12.902 0.1005 0.0188 -0.4055 27875TIP3 OH240198 10.542 1.322 2.514 0.1247 0.0969 0.0994 27875TIP3 H140199 10.618 1.342 2.568 0.4872 0.7983 -0.6489 27875TIP3 H240200 10.564 1.355 2.427 -1.4243 1.2236 0.0931 27876TIP3 OH240201 11.152 7.415 2.459 0.0565 0.5302 -0.1521 27876TIP3 H140202 11.231 7.401 2.510 -0.6098 1.3203 1.1435 27876TIP3 H240203 11.145 7.337 2.403 0.7030 -0.4725 1.1145 27877TIP3 OH240204 5.448 6.129 12.987 0.3149 -0.2875 0.3131 27877TIP3 H140205 5.478 6.038 12.992 0.6683 -0.3941 -2.3350 27877TIP3 H240206 5.527 6.181 12.996 0.6476 -0.4090 -1.4656 27878TIP3 OH240207 7.110 2.603 8.585 0.2696 0.0683 0.4044 27878TIP3 H140208 7.057 2.625 8.662 -0.1639 -2.1821 0.8243 27878TIP3 H240209 7.152 2.520 8.608 -0.1695 -0.8753 -1.9213 27879TIP3 OH240210 1.126 11.580 1.905 0.1339 0.4075 -0.1094 27879TIP3 H140211 1.040 11.601 1.869 -0.0535 -2.5621 -1.7123 27879TIP3 H240212 1.110 11.508 1.967 1.3112 0.8365 0.7460 27880TIP3 OH240213 2.824 1.916 10.781 0.4348 -0.2046 -0.2194 27880TIP3 H140214 2.764 1.871 10.840 0.5872 -1.5333 -1.0564 27880TIP3 H240215 2.886 1.960 10.840 0.6263 -1.5631 0.6451 27881TIP3 OH240216 9.193 5.378 11.787 -0.0924 0.0831 -0.1048 27881TIP3 H140217 9.250 5.447 11.820 1.4404 -0.8837 -0.6194 27881TIP3 H240218 9.224 5.298 11.830 -1.4274 -0.4011 0.0147 27882TIP3 OH240219 7.703 4.427 3.348 0.3229 0.4892 -0.1092 27882TIP3 H140220 7.787 4.472 3.340 -0.9518 2.7769 -1.6895 27882TIP3 H240221 7.663 4.463 3.427 1.6049 -2.2095 1.9449 27883TIP3 OH240222 5.200 7.844 1.895 -0.2788 0.5116 -0.6820 27883TIP3 H140223 5.291 7.873 1.902 -0.7018 2.1361 -1.3867 27883TIP3 H240224 5.198 7.791 1.816 0.4113 -1.0890 0.3432 27884TIP3 OH240225 8.907 7.666 11.300 -0.2091 0.0457 -0.1607 27884TIP3 H140226 8.962 7.589 11.317 -0.2143 0.3203 1.2391 27884TIP3 H240227 8.941 7.732 11.360 -1.3196 0.5920 -0.1169 27885TIP3 OH240228 6.537 10.057 11.729 -0.1789 0.8096 -0.5543 27885TIP3 H140229 6.567 10.109 11.654 3.8721 0.8014 0.8078 27885TIP3 H240230 6.538 10.118 11.803 -3.3008 0.6170 -0.2128 27886TIP3 OH240231 1.713 0.342 0.299 -0.5963 -0.2945 -0.1306 27886TIP3 H140232 1.805 0.321 0.285 -0.1430 1.0893 0.5577 27886TIP3 H240233 1.665 0.284 0.239 0.7683 -0.4496 -1.1029 27887TIP3 OH240234 7.343 10.627 9.213 -0.4523 0.0768 -0.4832 27887TIP3 H140235 7.347 10.609 9.119 -1.4404 -0.7530 -0.3821 27887TIP3 H240236 7.363 10.720 9.220 -0.5985 0.2069 -1.5294 27888TIP3 OH240237 1.362 1.567 8.940 0.1177 0.4232 -0.1600 27888TIP3 H140238 1.361 1.592 8.847 -0.4733 0.9759 -0.0134 27888TIP3 H240239 1.311 1.487 8.944 -0.3467 0.7150 -0.2293 27889TIP3 OH240240 9.495 9.266 0.631 -0.1474 0.0043 0.6041 27889TIP3 H140241 9.571 9.255 0.573 0.3099 0.5563 1.0877 27889TIP3 H240242 9.429 9.307 0.575 0.4605 0.9948 0.5888 27890TIP3 OH240243 6.822 1.542 10.723 -0.7435 0.0010 0.0422 27890TIP3 H140244 6.865 1.628 10.724 0.8256 -0.7141 -1.6103 27890TIP3 H240245 6.730 1.562 10.743 -0.0844 1.8215 1.5772 27891TIP3 OH240246 9.272 8.111 3.814 -0.1611 -0.2327 0.3166 27891TIP3 H140247 9.240 8.159 3.890 0.4348 1.2981 -0.3602 27891TIP3 H240248 9.247 8.165 3.739 0.8813 -0.7682 -0.4428 27892TIP3 OH240249 1.283 4.417 9.659 -0.4464 0.0178 -0.0712 27892TIP3 H140250 1.379 4.414 9.659 -0.3469 1.8869 -0.7813 27892TIP3 H240251 1.259 4.417 9.751 0.1270 -1.8322 0.1320 27893TIP3 OH240252 3.465 7.660 0.097 -0.1264 0.2000 0.2415 27893TIP3 H140253 3.379 7.644 0.135 1.3396 -0.8442 3.4779 27893TIP3 H240254 3.505 7.573 0.091 1.2312 0.7991 0.1893 27894TIP3 OH240255 2.431 7.752 2.849 0.1204 -0.5903 0.5093 27894TIP3 H140256 2.516 7.794 2.836 -0.2475 -0.0368 -0.1709 27894TIP3 H240257 2.367 7.823 2.841 -0.4920 -1.2128 -0.3538 27895TIP3 OH240258 0.650 4.746 3.040 0.1005 0.5154 -0.2155 27895TIP3 H140259 0.721 4.706 3.091 -0.4309 1.9564 1.7926 27895TIP3 H240260 0.693 4.781 2.962 1.2189 -0.4644 -0.0722 27896TIP3 OH240261 11.129 6.074 10.479 0.0905 0.1644 0.4800 27896TIP3 H140262 11.118 6.048 10.388 0.3738 -0.9435 0.7402 27896TIP3 H240263 11.187 6.150 10.476 -1.2476 1.2157 -0.3595 27897TIP3 OH240264 10.406 8.256 9.781 -0.4564 -0.0673 0.1460 27897TIP3 H140265 10.382 8.307 9.704 -1.2029 -0.7872 -0.1162 27897TIP3 H240266 10.501 8.249 9.777 -0.5133 -0.4797 -0.9744 27898TIP3 OH240267 3.814 9.449 2.056 -0.1890 -0.9154 -0.1014 27898TIP3 H140268 3.901 9.415 2.038 0.7422 1.4567 -0.4312 27898TIP3 H240269 3.815 9.468 2.150 -0.8695 -2.0998 0.1800 27899TIP3 OH240270 3.217 5.255 4.299 -0.4484 0.1000 -0.2038 27899TIP3 H140271 3.176 5.317 4.359 0.1846 1.7092 -1.3724 27899TIP3 H240272 3.162 5.177 4.304 -1.2165 0.6982 1.3772 27900TIP3 OH240273 10.354 4.059 9.627 -0.2156 -0.3502 0.6979 27900TIP3 H140274 10.299 4.033 9.553 -0.0488 -0.6635 0.6831 27900TIP3 H240275 10.292 4.072 9.699 -0.7536 2.7811 -0.1864 27901TIP3 OH240276 10.913 5.627 9.913 0.1834 -0.4481 0.2213 27901TIP3 H140277 10.861 5.667 9.843 -0.0810 -1.4171 -0.1577 27901TIP3 H240278 10.995 5.603 9.870 0.4347 -0.0925 0.5019 27902TIP3 OH240279 4.560 10.702 10.928 -0.1943 -0.3858 0.1930 27902TIP3 H140280 4.607 10.630 10.970 -1.7168 -2.5005 -1.5332 27902TIP3 H240281 4.477 10.708 10.975 0.6481 1.6827 1.6085 27903TIP3 OH240282 5.161 4.216 11.427 0.1222 0.1424 -0.7098 27903TIP3 H140283 5.080 4.239 11.472 1.2965 1.1482 0.9902 27903TIP3 H240284 5.205 4.300 11.412 1.6748 -0.4958 0.0329 27904TIP3 OH240285 10.995 4.622 12.188 0.3081 -0.6210 -0.4747 27904TIP3 H140286 10.902 4.608 12.203 0.1659 0.6046 -0.0648 27904TIP3 H240287 11.013 4.706 12.230 1.4619 -0.5446 -1.0926 27905TIP3 OH240288 10.129 11.494 11.231 0.1988 -0.1555 0.5312 27905TIP3 H140289 10.075 11.565 11.196 0.3086 0.5611 1.7518 27905TIP3 H240290 10.214 11.535 11.247 0.4945 -0.7617 0.5178 27906TIP3 OH240291 5.679 10.773 11.468 -0.0209 -0.2820 0.1729 27906TIP3 H140292 5.606 10.818 11.511 -0.8737 -0.7486 -0.7666 27906TIP3 H240293 5.639 10.699 11.423 1.0077 -0.4270 -0.5252 27907TIP3 OH240294 4.017 11.143 12.754 0.6732 -0.3071 -0.3593 27907TIP3 H140295 4.041 11.120 12.664 0.3668 -2.3978 0.0419 27907TIP3 H240296 3.937 11.093 12.771 0.1588 0.8364 0.7577 27908TIP3 OH240297 5.494 3.677 12.944 0.3837 -0.4725 -0.4408 27908TIP3 H140298 5.479 3.615 13.016 1.2425 -1.3141 -0.9626 27908TIP3 H240299 5.414 3.673 12.892 -0.0505 -0.2209 0.1959 27909TIP3 OH240300 11.779 2.397 11.454 0.0844 0.3186 -0.1000 27909TIP3 H140301 11.760 2.314 11.410 -1.5178 0.6647 -0.0995 27909TIP3 H240302 11.836 2.444 11.394 0.4105 -0.4661 -0.4228 27910TIP3 OH240303 10.304 5.955 10.604 0.1888 0.3438 0.3377 27910TIP3 H140304 10.253 5.889 10.557 -1.0364 1.6779 -0.2829 27910TIP3 H240305 10.344 6.008 10.535 1.7815 -0.1932 0.8239 27911TIP3 OH240306 10.568 2.102 1.022 -0.1785 -0.2200 -0.3888 27911TIP3 H140307 10.500 2.078 1.085 0.2538 0.1897 0.2544 27911TIP3 H240308 10.612 2.020 1.001 0.0524 -0.2930 0.3170 27912TIP3 OH240309 7.414 1.262 11.242 0.0932 0.5611 0.1251 27912TIP3 H140310 7.432 1.172 11.269 -0.0883 0.2578 -0.7343 27912TIP3 H240311 7.321 1.275 11.262 -0.2885 0.0222 -1.1353 27913TIP3 OH240312 0.666 1.752 2.121 0.1817 -0.5265 -0.2245 27913TIP3 H140313 0.667 1.840 2.082 -0.8995 0.3981 1.6832 27913TIP3 H240314 0.718 1.699 2.060 2.8772 1.9057 -0.3091 27914TIP3 OH240315 9.604 4.341 0.484 0.0368 -0.0867 0.3552 27914TIP3 H140316 9.583 4.420 0.534 -0.0445 -0.9437 1.7370 27914TIP3 H240317 9.698 4.345 0.470 -0.0183 0.4140 0.1251 27915TIP3 OH240318 10.860 9.413 12.122 0.0334 0.3500 -0.5516 27915TIP3 H140319 10.775 9.450 12.146 0.3866 -0.4349 2.3145 27915TIP3 H240320 10.924 9.473 12.162 0.7860 0.0908 -1.3518 27916TIP3 OH240321 7.017 11.793 8.962 -0.7555 -0.3147 0.0517 27916TIP3 H140322 7.092 11.762 8.911 -0.1320 1.5108 -0.1950 27916TIP3 H240323 7.005 11.727 9.030 -0.1169 -1.5843 -1.0202 27917TIP3 OH240324 5.815 1.865 1.181 0.6924 -0.0971 -0.0299 27917TIP3 H140325 5.872 1.787 1.182 2.2462 0.9715 -0.7558 27917TIP3 H240326 5.824 1.900 1.092 -0.2930 0.7072 0.1664 27918TIP3 OH240327 6.331 11.535 2.659 0.2335 0.0154 0.5027 27918TIP3 H140328 6.345 11.461 2.718 2.0807 -1.3574 -1.5179 27918TIP3 H240329 6.238 11.530 2.637 0.6256 -2.8946 -0.9635 27919TIP3 OH240330 2.065 11.289 1.013 0.6030 0.6557 0.0951 27919TIP3 H140331 2.057 11.277 1.108 2.8600 0.8539 0.3603 27919TIP3 H240332 2.062 11.384 1.001 1.0587 0.6615 0.0417 27920TIP3 OH240333 2.031 4.129 1.643 -0.1255 0.4102 -0.3318 27920TIP3 H140334 2.100 4.088 1.590 0.7111 0.9105 0.3367 27920TIP3 H240335 2.052 4.222 1.641 0.6565 0.3430 1.8317 27921TIP3 OH240336 5.190 5.637 4.819 -0.2797 0.6651 0.3602 27921TIP3 H140337 5.102 5.616 4.785 -0.7070 0.4174 1.5820 27921TIP3 H240338 5.248 5.576 4.774 -0.5632 1.5030 -1.2412 27922TIP3 OH240339 1.341 10.911 3.377 -0.2259 0.2014 -0.0003 27922TIP3 H140340 1.400 10.865 3.318 0.8725 0.5474 0.7925 27922TIP3 H240341 1.253 10.882 3.351 0.2929 -0.4764 -1.0695 27923TIP3 OH240342 7.985 0.375 0.975 0.1817 -0.6088 -0.8048 27923TIP3 H140343 7.938 0.429 1.038 0.4770 -1.3146 0.0331 27923TIP3 H240344 7.956 0.285 0.992 0.2974 -0.8206 -1.6447 27924TIP3 OH240345 7.167 11.670 10.079 -0.2143 0.2347 -0.0884 27924TIP3 H140346 7.124 11.593 10.116 -1.5162 0.1761 -1.6111 27924TIP3 H240347 7.252 11.674 10.124 -1.5130 0.0082 2.6306 27925TIP3 OH240348 9.901 5.711 9.613 0.0760 -0.5361 -0.1111 27925TIP3 H140349 9.886 5.623 9.646 -1.5538 -0.1013 0.4166 27925TIP3 H240350 9.897 5.767 9.691 -1.0911 0.2057 -0.6592 27926TIP3 OH240351 0.919 7.531 0.360 -0.1922 0.5745 0.1204 27926TIP3 H140352 1.005 7.573 0.360 -1.2726 2.9620 0.0093 27926TIP3 H240353 0.897 7.520 0.268 -0.5645 1.2538 0.1207 27927TIP3 OH240354 8.089 3.572 4.492 0.1934 -0.2811 -0.1178 27927TIP3 H140355 8.169 3.607 4.531 1.5428 -3.4161 0.2561 27927TIP3 H240356 8.037 3.541 4.567 -0.1410 -0.6239 -0.4846 27928TIP3 OH240357 6.908 4.979 1.736 0.3433 -0.1516 -0.4928 27928TIP3 H140358 6.859 5.021 1.665 -1.5450 -0.3354 0.6106 27928TIP3 H240359 6.848 4.984 1.811 0.7147 -3.3190 0.1183 27929TIP3 OH240360 8.886 9.366 12.403 -0.0551 0.2717 0.1541 27929TIP3 H140361 8.908 9.289 12.351 2.7554 1.0243 0.0374 27929TIP3 H240362 8.794 9.383 12.384 -0.3108 -2.0875 -1.0487 27930TIP3 OH240363 9.246 2.718 1.656 -0.1685 -1.1906 0.0783 27930TIP3 H140364 9.237 2.664 1.734 1.1539 -1.3407 0.1466 27930TIP3 H240365 9.204 2.667 1.586 -1.0458 -1.2089 0.6082 27931TIP3 OH240366 7.055 1.295 1.534 0.1169 -0.4751 0.1447 27931TIP3 H140367 7.035 1.375 1.486 1.9523 -0.4756 -0.6958 27931TIP3 H240368 6.970 1.265 1.568 -0.6031 1.7872 0.4699 27932TIP3 OH240369 6.052 3.129 8.450 0.1138 -0.0090 0.0014 27932TIP3 H140370 6.119 3.070 8.485 0.1776 0.5413 0.8234 27932TIP3 H240371 5.969 3.085 8.469 0.2088 -0.6981 -1.0307 27933TIP3 OH240372 3.448 4.079 2.263 -0.4458 -0.2341 -0.1727 27933TIP3 H140373 3.535 4.066 2.225 0.2571 0.8396 0.9785 27933TIP3 H240374 3.464 4.084 2.357 -1.9283 -1.2395 0.1614 27934TIP3 OH240375 6.937 3.656 10.458 -0.0398 0.0027 0.0466 27934TIP3 H140376 6.857 3.610 10.483 -0.7383 1.2827 0.3032 27934TIP3 H240377 6.989 3.659 10.539 0.5470 -1.3332 -0.2636 27935TIP3 OH240378 8.749 7.164 1.985 0.2379 -0.2017 0.2251 27935TIP3 H140379 8.730 7.243 1.934 0.1592 0.4290 1.2094 27935TIP3 H240380 8.842 7.172 2.008 0.3260 -0.5871 0.0050 27936TIP3 OH240381 1.650 9.467 12.981 -0.0940 0.1779 -0.4412 27936TIP3 H140382 1.644 9.471 12.885 -0.5635 0.1979 -0.4109 27936TIP3 H240383 1.691 9.383 12.999 -0.7609 -0.1881 -0.6247 27937TIP3 OH240384 8.151 9.455 3.002 -0.2701 0.3563 0.5193 27937TIP3 H140385 8.243 9.480 3.001 -0.2251 0.1859 0.4731 27937TIP3 H240386 8.146 9.377 2.947 -0.7376 1.4287 -1.0515 27938TIP3 OH240387 3.183 5.030 8.540 -0.5369 -0.1246 0.1870 27938TIP3 H140388 3.116 5.039 8.472 -1.4639 -2.0242 0.7890 27938TIP3 H240389 3.258 4.990 8.496 -1.3194 -1.8358 0.3281 27939TIP3 OH240390 7.981 11.037 11.173 -0.4197 0.8123 -0.3129 27939TIP3 H140391 7.907 11.051 11.232 -0.5085 -0.1409 -0.1774 27939TIP3 H240392 8.004 10.945 11.186 1.0564 1.1878 -0.0394 27940TIP3 OH240393 8.124 1.977 10.933 0.1009 -0.2150 -0.6005 27940TIP3 H140394 8.084 1.900 10.894 -1.3284 -0.0983 0.5451 27940TIP3 H240395 8.055 2.043 10.932 1.4417 1.2487 -1.9942 27941TIP3 OH240396 0.121 8.595 12.356 -0.2872 0.0048 -0.3804 27941TIP3 H140397 0.059 8.635 12.417 -1.0754 -0.7189 -0.7033 27941TIP3 H240398 0.147 8.666 12.298 -0.8968 0.2804 -0.3149 27942TIP3 OH240399 8.609 0.778 1.098 -0.1976 -0.4822 -0.3934 27942TIP3 H140400 8.559 0.799 1.019 -0.5935 0.0212 -0.0140 27942TIP3 H240401 8.545 0.741 1.158 -0.0649 -0.0768 0.0016 27943TIP3 OH240402 10.504 6.013 3.746 0.4099 -0.3185 -0.1692 27943TIP3 H140403 10.490 6.004 3.651 0.3788 -2.3786 0.0016 27943TIP3 H240404 10.431 6.069 3.775 0.3119 0.1765 -1.3144 27944TIP3 OH240405 8.392 9.707 12.407 0.1198 0.0890 -0.8175 27944TIP3 H140406 8.369 9.621 12.444 -0.3704 0.6883 0.3416 27944TIP3 H240407 8.365 9.702 12.316 0.4800 -1.1307 -0.8806 27945TIP3 OH240408 4.821 1.750 2.604 0.3555 0.4836 -0.4105 27945TIP3 H140409 4.734 1.730 2.641 0.9818 -1.4523 0.1354 27945TIP3 H240410 4.871 1.785 2.678 1.1076 -1.8525 0.2688 27946TIP3 OH240411 2.262 10.107 10.197 -1.0492 -0.3015 0.5061 27946TIP3 H140412 2.240 10.052 10.121 0.2641 0.2838 -0.3395 27946TIP3 H240413 2.244 10.196 10.168 0.2881 0.0073 0.5353 27947TIP3 OH240414 4.503 5.884 11.589 -0.3240 0.0262 -0.3501 27947TIP3 H140415 4.526 5.962 11.641 -1.1793 1.0776 -1.4778 27947TIP3 H240416 4.494 5.814 11.653 -0.1756 1.0062 0.7783 27948TIP3 OH240417 2.083 9.181 12.493 0.6487 0.1441 -0.1276 27948TIP3 H140418 2.027 9.139 12.559 0.9886 -0.9766 -0.5193 27948TIP3 H240419 2.025 9.241 12.446 0.5997 1.6508 1.7625 27949TIP3 OH240420 11.036 7.868 10.095 0.0190 0.0138 0.1363 27949TIP3 H140421 11.102 7.802 10.072 1.6502 1.9033 -1.0110 27949TIP3 H240422 11.051 7.886 10.188 1.2060 0.4313 -0.1138 27950TIP3 OH240423 0.405 5.698 11.919 -0.0805 -0.4860 -1.0777 27950TIP3 H140424 0.461 5.710 11.996 -0.9985 0.1884 -0.4877 27950TIP3 H240425 0.409 5.604 11.901 1.2931 -0.4372 -1.1085 27951TIP3 OH240426 8.802 9.407 12.126 0.6505 0.1906 0.0015 27951TIP3 H140427 8.887 9.447 12.144 -0.1911 1.7995 0.6899 27951TIP3 H240428 8.771 9.451 12.046 1.2579 -1.7793 -1.3947 27952TIP3 OH240429 10.543 7.138 3.729 -0.2514 0.6310 0.4786 27952TIP3 H140430 10.543 7.086 3.809 1.2500 -1.1541 -0.5915 27952TIP3 H240431 10.577 7.224 3.755 0.4346 0.0033 1.7233 27953TIP3 OH240432 1.839 0.532 0.553 0.6323 -0.2382 0.6365 27953TIP3 H140433 1.905 0.560 0.489 0.5539 2.3309 1.5750 27953TIP3 H240434 1.769 0.494 0.499 1.7289 -0.6338 -0.5692 27954TIP3 OH240435 0.906 2.283 4.398 0.1286 0.8302 -0.0800 27954TIP3 H140436 0.982 2.308 4.345 -1.3917 0.4009 -2.6549 27954TIP3 H240437 0.874 2.365 4.435 0.2824 1.4392 -1.2365 27955TIP3 OH240438 6.210 0.331 1.466 -0.3923 0.2338 -0.2709 27955TIP3 H140439 6.211 0.406 1.526 2.0269 -0.3798 0.5862 27955TIP3 H240440 6.138 0.277 1.497 -0.9181 1.2598 0.3507 27956TIP3 OH240441 7.807 7.189 2.319 -0.0558 -0.0576 -0.8165 27956TIP3 H140442 7.763 7.191 2.403 -0.0819 0.3367 -0.8412 27956TIP3 H240443 7.882 7.131 2.333 -0.6099 -0.7846 -0.7925 27957TIP3 OH240444 0.359 1.297 11.833 0.7529 0.4443 0.6642 27957TIP3 H140445 0.338 1.301 11.740 -1.0145 -0.2308 0.9919 27957TIP3 H240446 0.442 1.250 11.836 0.6317 0.0987 -0.5550 27958TIP3 OH240447 4.630 8.304 10.285 -0.3424 -0.5185 -0.5260 27958TIP3 H140448 4.714 8.278 10.323 -0.8157 -0.5439 0.5266 27958TIP3 H240449 4.564 8.256 10.336 -1.0655 0.4280 -0.5363 27959TIP3 OH240450 11.092 5.736 0.034 -0.4629 -0.4685 -0.1008 27959TIP3 H140451 11.041 5.708 -0.041 -1.2175 -0.4053 0.3740 27959TIP3 H240452 11.129 5.656 0.071 -0.2664 -0.5201 -0.4048 27960TIP3 OH240453 5.599 0.123 9.819 0.0651 0.1885 -0.1024 27960TIP3 H140454 5.688 0.091 9.833 -0.0095 0.3978 0.8881 27960TIP3 H240455 5.565 0.068 9.748 0.0305 -1.7684 1.3679 27961TIP3 OH240456 6.690 8.835 11.470 0.3609 0.4436 0.6261 27961TIP3 H140457 6.646 8.906 11.516 -2.7093 -1.4244 0.8448 27961TIP3 H240458 6.649 8.755 11.503 -0.0535 -1.1779 -3.2091 27962TIP3 OH240459 1.491 3.445 2.783 0.5213 -0.0226 -0.2978 27962TIP3 H140460 1.549 3.428 2.857 0.6466 -2.7203 -0.9284 27962TIP3 H240461 1.490 3.541 2.775 2.0097 0.2518 1.9549 27963TIP3 OH240462 0.925 8.633 3.083 0.9386 0.0805 -0.2267 27963TIP3 H140463 0.980 8.668 3.153 -0.7661 -0.4710 1.4979 27963TIP3 H240464 0.847 8.689 3.084 -0.2883 -1.5551 0.1945 27964TIP3 OH240465 5.818 2.240 12.035 0.5992 0.5451 0.3043 27964TIP3 H140466 5.826 2.177 11.964 -1.5588 0.8951 -0.3052 27964TIP3 H240467 5.889 2.303 12.019 2.5812 -1.4350 0.7334 27965TIP3 OH240468 4.149 10.198 12.246 -0.1432 0.3578 -0.1671 27965TIP3 H140469 4.065 10.168 12.281 -1.7731 3.8079 -0.6818 27965TIP3 H240470 4.163 10.145 12.168 -2.6292 0.5886 -0.8673 27966TIP3 OH240471 11.460 8.521 1.780 0.5551 0.0009 -0.2417 27966TIP3 H140472 11.383 8.470 1.804 0.5804 0.5173 1.0006 27966TIP3 H240473 11.524 8.456 1.752 0.2179 -0.5584 0.2771 27967TIP3 OH240474 6.314 11.523 10.513 -0.1679 -0.0570 -0.4227 27967TIP3 H140475 6.298 11.576 10.435 -4.7485 0.9918 0.9610 27967TIP3 H240476 6.262 11.444 10.499 1.7947 -1.5371 0.1641 27968TIP3 OH240477 5.964 1.050 2.435 0.3204 -0.5389 0.3999 27968TIP3 H140478 6.043 1.005 2.465 0.2656 -0.9785 -0.1080 27968TIP3 H240479 5.996 1.122 2.382 0.3833 -0.5654 0.4018 27969TIP3 OH240480 3.803 9.371 9.105 -0.1348 0.4317 -0.5872 27969TIP3 H140481 3.717 9.396 9.139 -0.0457 -0.0117 -0.0094 27969TIP3 H240482 3.827 9.442 9.046 -0.6457 0.8387 -0.3174 27970TIP3 OH240483 6.877 11.748 12.495 -0.4463 -1.1125 0.5220 27970TIP3 H140484 6.881 11.744 12.591 0.3108 1.4696 0.6919 27970TIP3 H240485 6.786 11.727 12.474 -0.3929 -2.6970 1.7050 27971TIP3 OH240486 0.386 10.800 1.178 -0.1735 -0.1893 -0.1148 27971TIP3 H140487 0.309 10.852 1.203 -0.4381 -0.7966 0.3457 27971TIP3 H240488 0.353 10.711 1.168 0.4891 -0.4801 0.2100 27972TIP3 OH240489 5.177 5.693 1.294 0.3756 -0.6404 -0.0877 27972TIP3 H140490 5.122 5.765 1.266 2.4395 0.1682 -2.3779 27972TIP3 H240491 5.174 5.630 1.222 1.2969 -1.2456 0.3767 27973TIP3 OH240492 2.355 9.897 11.623 -0.1386 0.5622 0.2525 27973TIP3 H140493 2.345 9.967 11.687 0.1165 1.9503 -1.1591 27973TIP3 H240494 2.278 9.841 11.636 -0.0028 0.7197 1.8418 27974TIP3 OH240495 11.895 7.302 0.622 -0.2602 0.5085 -0.6241 27974TIP3 H140496 11.896 7.391 0.586 0.0022 -0.4419 -3.2422 27974TIP3 H240497 11.837 7.253 0.563 0.2896 -1.2574 0.2269 27975TIP3 OH240498 7.686 6.666 3.035 0.3715 -0.5593 -0.3013 27975TIP3 H140499 7.688 6.762 3.034 -0.5061 -0.3156 -5.4825 27975TIP3 H240500 7.609 6.645 3.087 -0.3111 1.6583 -0.2834 27976TIP3 OH240501 4.915 11.704 10.587 0.0401 0.2603 0.1561 27976TIP3 H140502 4.916 11.710 10.491 0.9448 -0.3013 0.1080 27976TIP3 H240503 4.900 11.611 10.605 0.6108 0.2295 0.5305 27977TIP3 OH240504 0.783 2.369 12.766 -0.2599 0.1417 0.2483 27977TIP3 H140505 0.831 2.329 12.695 -1.0651 -2.5574 1.1054 27977TIP3 H240506 0.850 2.404 12.825 0.4931 -0.0386 -0.4961 27978TIP3 OH240507 5.447 11.190 3.637 -0.0941 -0.0372 -0.2187 27978TIP3 H140508 5.380 11.160 3.575 -1.1872 2.2165 -0.2114 27978TIP3 H240509 5.477 11.274 3.602 0.6310 0.3925 1.3335 27979TIP3 OH240510 6.650 1.881 10.713 0.0258 -0.1564 -0.5537 27979TIP3 H140511 6.745 1.877 10.714 0.0031 -0.8995 -0.0986 27979TIP3 H240512 6.628 1.940 10.641 0.8133 -0.4467 -1.0352 27980TIP3 OH240513 8.878 8.941 3.334 0.1468 0.4785 0.6050 27980TIP3 H140514 8.811 8.973 3.274 0.2516 0.8852 0.7012 27980TIP3 H240515 8.948 9.005 3.328 -0.0800 0.8242 1.5870 27981TIP3 OH240516 11.712 11.350 0.773 -0.2895 0.1693 -0.9371 27981TIP3 H140517 11.736 11.436 0.808 0.1233 0.2044 -1.3011 27981TIP3 H240518 11.648 11.369 0.705 0.6954 0.3005 -1.8647 27982TIP3 OH240519 6.225 8.717 4.762 -0.5561 -0.6896 0.2015 27982TIP3 H140520 6.164 8.765 4.819 1.5116 -0.3858 2.2962 27982TIP3 H240521 6.273 8.785 4.716 -1.2768 -0.9202 -0.9301 27983TIP3 OH240522 7.109 4.242 5.327 -0.2064 0.7046 0.6986 27983TIP3 H140523 7.068 4.199 5.402 0.4261 -1.1702 0.0330 27983TIP3 H240524 7.044 4.236 5.257 0.2291 -0.0274 0.3456 27984TIP3 OH240525 5.914 8.746 0.333 -0.1788 -0.1626 0.0633 27984TIP3 H140526 5.859 8.823 0.345 -0.0018 -0.1835 1.0476 27984TIP3 H240527 5.917 8.704 0.419 0.3354 -0.8597 -0.2823 27985TIP3 OH240528 6.619 1.532 10.935 -0.6646 -0.2726 0.3615 27985TIP3 H140529 6.649 1.610 10.981 0.8036 0.0451 -1.0404 27985TIP3 H240530 6.656 1.459 10.984 1.1830 0.0682 -0.4290 27986TIP3 OH240531 11.537 9.900 10.281 0.2499 1.0194 0.7694 27986TIP3 H140532 11.539 9.807 10.305 1.0277 0.5452 -0.9518 27986TIP3 H240533 11.459 9.934 10.325 -0.7007 -0.7208 0.5311 27987TIP3 OH240534 9.511 0.124 2.070 0.3245 0.0206 0.4298 27987TIP3 H140535 9.564 0.059 2.024 0.4984 -0.0024 0.6584 27987TIP3 H240536 9.429 0.080 2.088 -0.4820 0.6169 -1.5056 27988TIP3 OH240537 10.842 1.193 8.821 -0.1161 -0.3334 -0.0185 27988TIP3 H140538 10.842 1.221 8.730 1.3249 -1.9761 -0.5616 27988TIP3 H240539 10.750 1.196 8.847 -0.4823 0.6957 -1.3366 27989TIP3 OH240540 0.052 7.745 12.318 -0.3315 0.7392 0.2126 27989TIP3 H140541 0.039 7.674 12.381 -0.7957 1.4556 0.9476 27989TIP3 H240542 -0.008 7.814 12.348 -1.1946 0.7827 -1.4949 27990TIP3 OH240543 1.240 4.693 2.742 0.4138 -0.1183 -0.2026 27990TIP3 H140544 1.257 4.620 2.803 -0.5151 0.3019 0.5922 27990TIP3 H240545 1.240 4.652 2.656 0.8189 -0.8970 0.1473 27991TIP3 OH240546 4.670 10.973 11.274 0.2221 -0.1638 -0.2182 27991TIP3 H140547 4.699 10.884 11.253 -0.5710 -0.3449 -0.5944 27991TIP3 H240548 4.728 11.001 11.344 -0.5455 -1.6060 1.0740 27992TIP3 OH240549 6.105 9.314 8.772 0.3320 -0.0519 0.2787 27992TIP3 H140550 6.063 9.230 8.760 -1.3665 0.6536 1.0371 27992TIP3 H240551 6.039 9.378 8.747 0.4151 1.1442 2.8169 27993TIP3 OH240552 2.479 4.095 2.341 -0.9451 -0.1876 -0.1230 27993TIP3 H140553 2.448 4.099 2.432 -1.4378 0.9181 -0.3321 27993TIP3 H240554 2.402 4.068 2.291 -0.9322 0.1582 -0.3319 27994TIP3 OH240555 0.359 3.685 7.968 -0.2480 0.5969 -0.2165 27994TIP3 H140556 0.346 3.652 7.879 0.7566 3.5420 -1.5972 27994TIP3 H240557 0.282 3.656 8.016 -0.6672 -1.3760 -1.9082 27995TIP3 OH240558 5.010 2.227 8.599 0.4654 0.8637 0.3185 27995TIP3 H140559 4.934 2.204 8.545 -0.9380 2.8595 1.2978 27995TIP3 H240560 5.056 2.293 8.548 1.3165 0.0115 -0.0530 27996TIP3 OH240561 9.358 0.331 9.953 0.5675 -0.7136 -0.3500 27996TIP3 H140562 9.363 0.353 10.046 1.2366 1.4598 -0.8355 27996TIP3 H240563 9.433 0.376 9.913 -0.8046 0.0701 -2.2146 27997TIP3 OH240564 9.088 11.390 12.421 -0.0909 -0.3075 0.0586 27997TIP3 H140565 9.148 11.464 12.432 -0.1286 0.1927 -2.5082 27997TIP3 H240566 9.090 11.371 12.328 -1.0071 -2.8197 0.4681 27998TIP3 OH240567 5.167 9.933 4.295 0.1376 -0.1003 -0.2675 27998TIP3 H140568 5.119 9.887 4.364 0.5607 0.2359 0.2548 27998TIP3 H240569 5.184 10.020 4.331 1.3661 -0.2977 -0.3275 27999TIP3 OH240570 0.411 7.376 0.033 -0.1780 0.2022 0.8769 27999TIP3 H140571 0.420 7.300 -0.024 1.0169 1.7882 -1.1681 27999TIP3 H240572 0.350 7.347 0.101 -1.1542 -2.0004 -0.7950 28000TIP3 OH240573 0.888 11.618 9.885 -0.1651 0.4351 0.9998 28000TIP3 H140574 0.877 11.634 9.979 0.9502 -0.4731 1.3147 28000TIP3 H240575 0.814 11.662 9.844 -1.1466 0.1252 2.3749 28001TIP3 OH240576 5.311 3.366 9.295 -0.0155 -0.5469 0.2683 28001TIP3 H140577 5.219 3.351 9.317 -0.3749 0.7584 -0.1850 28001TIP3 H240578 5.355 3.375 9.379 -0.3597 -0.8840 0.4861 28002TIP3 OH240579 4.987 0.033 4.486 -0.2936 0.5129 -0.3496 28002TIP3 H140580 5.023 -0.009 4.564 1.8685 0.5963 -1.2320 28002TIP3 H240581 4.952 0.116 4.517 1.6308 1.1033 0.4155 28003TIP3 OH240582 2.822 4.077 8.935 0.3407 -0.2030 0.1583 28003TIP3 H140583 2.772 4.070 8.854 1.7246 -1.9072 -0.6081 28003TIP3 H240584 2.903 4.121 8.910 0.2156 0.5126 0.9375 28004TIP3 OH240585 0.432 1.824 0.966 0.5970 0.3113 -0.0625 28004TIP3 H140586 0.475 1.851 0.885 0.7501 -2.6655 -1.1006 28004TIP3 H240587 0.341 1.810 0.941 0.7988 -1.3718 0.0356 28005TIP3 OH240588 2.887 1.081 9.211 0.0530 0.1040 0.1256 28005TIP3 H140589 2.949 1.148 9.184 0.2073 0.2336 0.7850 28005TIP3 H240590 2.863 1.105 9.301 -0.9395 0.0512 -0.1069 28006TIP3 OH240591 7.132 11.332 10.523 -0.1121 -0.2402 0.1366 28006TIP3 H140592 7.224 11.341 10.549 -0.3605 1.0477 0.6358 28006TIP3 H240593 7.131 11.256 10.465 1.2861 -0.2213 0.0521 28007TIP3 OH240594 2.692 4.755 2.416 0.0550 0.3344 -0.0832 28007TIP3 H140595 2.748 4.721 2.347 1.6237 1.7118 0.4536 28007TIP3 H240596 2.646 4.678 2.451 1.6288 -0.8419 -0.5173 28008TIP3 OH240597 5.605 9.239 11.584 0.1755 -0.4639 0.7286 28008TIP3 H140598 5.563 9.324 11.569 2.0791 0.2577 -1.0079 28008TIP3 H240599 5.562 9.181 11.521 0.1470 -0.3220 0.6139 28009TIP3 OH240600 10.506 6.416 2.515 -0.2736 0.4071 0.4473 28009TIP3 H140601 10.422 6.433 2.557 -1.2702 -0.7691 -0.9407 28009TIP3 H240602 10.512 6.484 2.447 -1.0747 -0.6344 -0.7191 28010TIP3 OH240603 9.574 8.988 11.288 0.2863 0.6975 0.0216 28010TIP3 H140604 9.480 8.998 11.271 -0.0061 2.2592 2.2461 28010TIP3 H240605 9.583 8.896 11.314 -0.1602 -0.1446 -2.4749 28011TIP3 OH240606 9.124 7.547 1.718 0.5980 0.5127 0.1725 28011TIP3 H140607 9.047 7.491 1.716 1.5623 -0.8553 -1.9676 28011TIP3 H240608 9.109 7.612 1.649 0.9520 0.8379 0.3925 28012TIP3 OH240609 3.219 5.947 11.128 0.1585 -0.3263 0.1245 28012TIP3 H140610 3.276 5.880 11.166 0.9311 0.3184 0.1050 28012TIP3 H240611 3.246 5.953 11.037 -0.1734 -0.2495 0.0274 28013TIP3 OH240612 6.380 7.288 9.135 0.4258 -0.2220 0.2332 28013TIP3 H140613 6.450 7.266 9.074 -1.2352 -0.5269 -1.6951 28013TIP3 H240614 6.413 7.363 9.184 1.5537 0.5910 -1.6519 28014TIP3 OH240615 7.390 2.255 8.621 -0.6643 0.3238 0.1592 28014TIP3 H140616 7.410 2.237 8.529 0.4608 -1.0291 0.6442 28014TIP3 H240617 7.436 2.336 8.640 -0.2406 0.1824 -0.2498 28015TIP3 OH240618 0.797 5.855 3.537 -0.1764 -0.1110 0.5938 28015TIP3 H140619 0.718 5.802 3.523 -0.0277 -0.2356 0.1953 28015TIP3 H240620 0.840 5.856 3.452 -1.1790 2.3238 0.0241 28016TIP3 OH240621 1.604 8.714 12.746 -0.1292 -0.3627 0.6236 28016TIP3 H140622 1.561 8.749 12.668 1.9403 1.7218 0.3004 28016TIP3 H240623 1.645 8.633 12.717 -0.8711 -0.5283 0.0233 28017TIP3 OH240624 5.568 7.321 10.227 0.4665 -0.0388 0.0717 28017TIP3 H140625 5.601 7.380 10.159 -1.1843 1.2431 0.3135 28017TIP3 H240626 5.624 7.244 10.221 0.6735 0.2237 -2.4138 28018TIP3 OH240627 5.331 7.110 11.857 0.2593 0.6158 -0.1020 28018TIP3 H140628 5.290 7.171 11.918 -1.1248 0.6795 -1.0554 28018TIP3 H240629 5.417 7.149 11.840 -0.3409 1.9804 -0.1882 28019TIP3 OH240630 7.010 3.239 9.710 0.2440 -0.0363 -0.7847 28019TIP3 H140631 6.929 3.225 9.660 0.3468 1.8899 -1.5805 28019TIP3 H240632 7.076 3.187 9.663 -0.1955 -0.2831 -1.1342 28020TIP3 OH240633 10.339 2.222 3.374 0.2356 -0.1581 -0.4630 28020TIP3 H140634 10.413 2.281 3.361 -1.7212 2.8049 0.6969 28020TIP3 H240635 10.294 2.223 3.289 1.6454 -2.3352 -1.3181 28021TIP3 OH240636 0.859 9.832 9.207 -0.6045 -0.1421 -0.0801 28021TIP3 H140637 0.938 9.781 9.221 0.0070 1.1942 1.8199 28021TIP3 H240638 0.795 9.795 9.267 -0.4609 0.6505 0.5846 28022TIP3 OH240639 0.225 1.892 12.119 -0.0939 0.2171 0.7153 28022TIP3 H140640 0.217 1.815 12.174 -1.4876 0.1523 0.4446 28022TIP3 H240641 0.160 1.953 12.152 -0.1300 0.6408 -0.1053 28023TIP3 OH240642 4.260 11.679 2.852 -0.6596 0.5169 -0.0653 28023TIP3 H140643 4.257 11.771 2.878 -1.0307 0.6478 -0.5668 28023TIP3 H240644 4.223 11.631 2.927 1.3855 0.5700 1.0753 28024TIP3 OH240645 7.352 1.913 9.284 0.1930 -0.1503 -0.7959 28024TIP3 H140646 7.257 1.907 9.283 0.0740 1.4777 -1.4983 28024TIP3 H240647 7.378 1.904 9.192 0.5951 0.8432 -0.7927 28025TIP3 OH240648 3.425 9.817 9.455 0.1411 -0.1464 0.2213 28025TIP3 H140649 3.446 9.903 9.492 2.8917 -0.0546 -1.2718 28025TIP3 H240650 3.462 9.755 9.517 1.6646 -0.0911 -0.5939 28026TIP3 OH240651 7.106 0.966 4.934 0.3123 -0.1820 0.0337 28026TIP3 H140652 7.189 0.987 4.975 0.4032 1.6663 -1.0193 28026TIP3 H240653 7.052 1.044 4.947 -0.4485 -0.4523 -1.2783 28027TIP3 OH240654 2.176 6.566 1.118 0.4572 0.2352 -0.3192 28027TIP3 H140655 2.087 6.540 1.143 1.2993 -2.0278 0.5358 28027TIP3 H240656 2.198 6.637 1.179 -0.2136 -0.2489 0.5094 28028TIP3 OH240657 8.608 4.256 12.516 0.5047 0.2355 -0.1555 28028TIP3 H140658 8.586 4.164 12.529 1.0563 0.3210 1.5802 28028TIP3 H240659 8.627 4.262 12.423 -1.8722 -0.8773 -0.8151 28029TIP3 OH240660 3.443 0.474 12.270 -0.2427 0.8479 0.0965 28029TIP3 H140661 3.521 0.444 12.318 -0.0350 -0.5109 -0.9902 28029TIP3 H240662 3.478 0.526 12.198 -0.0144 -2.0424 -2.0582 28030TIP3 OH240663 10.428 9.003 2.607 -1.3623 -0.0729 -0.1735 28030TIP3 H140664 10.362 9.008 2.676 -0.7653 -0.5813 0.4510 28030TIP3 H240665 10.507 8.972 2.652 -0.7872 0.2151 -0.9658 28031TIP3 OH240666 6.732 3.906 11.484 -0.0563 0.4147 0.0509 28031TIP3 H140667 6.814 3.892 11.436 -0.7191 -1.4044 -0.6157 28031TIP3 H240668 6.759 3.912 11.576 0.7640 -1.0502 -0.0636 28032TIP3 OH240669 0.583 0.411 3.874 0.4391 -0.6380 -0.6065 28032TIP3 H140670 0.624 0.337 3.918 0.8156 0.4795 0.9784 28032TIP3 H240671 0.615 0.488 3.920 -1.0865 0.4487 -1.2758 28033TIP3 OH240672 7.171 6.017 10.875 0.1187 0.1007 -0.1414 28033TIP3 H140673 7.170 5.970 10.958 3.1255 -0.4569 -0.3194 28033TIP3 H240674 7.206 6.104 10.897 0.7828 0.0027 -0.7752 28034TIP3 OH240675 6.355 11.494 12.816 -0.4196 -0.2595 -0.1490 28034TIP3 H140676 6.402 11.518 12.737 -1.3673 -1.2851 -1.0523 28034TIP3 H240677 6.400 11.542 12.886 0.4559 0.6322 -1.2835 28035TIP3 OH240678 10.093 9.169 11.467 0.5233 -0.3459 0.1308 28035TIP3 H140679 10.167 9.152 11.526 0.4046 0.8647 0.6710 28035TIP3 H240680 10.017 9.138 11.516 0.6261 -1.2068 -0.2489 28036TIP3 OH240681 11.347 9.392 11.413 -0.7082 -0.7796 -0.4273 28036TIP3 H140682 11.266 9.410 11.366 -0.3336 0.7316 -0.5451 28036TIP3 H240683 11.322 9.386 11.505 -1.1720 -1.9444 -0.6107 28037TIP3 OH240684 6.152 11.343 2.389 -0.2445 0.0497 -0.0912 28037TIP3 H140685 6.237 11.302 2.406 -0.3271 -0.3774 -0.6797 28037TIP3 H240686 6.141 11.405 2.461 -0.9049 -2.1512 1.8361 28038TIP3 OH240687 10.827 5.717 10.799 -0.5887 -0.0653 -0.5974 28038TIP3 H140688 10.911 5.741 10.760 -0.0745 -1.8757 -0.6919 28038TIP3 H240689 10.799 5.640 10.750 -0.7237 -1.4412 1.5034 28039TIP3 OH240690 10.341 3.498 10.859 0.7188 0.4497 0.0841 28039TIP3 H140691 10.369 3.485 10.949 -0.3875 -0.8408 0.2703 28039TIP3 H240692 10.316 3.411 10.828 -3.4594 1.4175 0.1168 28040TIP3 OH240693 0.458 3.596 1.107 0.4863 -0.8397 0.4028 28040TIP3 H140694 0.441 3.637 1.192 -3.1187 -1.3550 0.1168 28040TIP3 H240695 0.553 3.599 1.097 0.8126 2.5226 2.7818 28041TIP3 OH240696 5.963 11.739 1.264 -0.3609 -0.1918 0.2008 28041TIP3 H140697 6.026 11.810 1.253 -1.4729 1.0538 1.4263 28041TIP3 H240698 5.998 11.686 1.336 -1.0269 0.9186 1.3797 28042TIP3 OH240699 11.362 0.188 3.989 -0.2184 -0.3038 -0.0501 28042TIP3 H140700 11.348 0.138 3.909 -1.6066 1.2526 -0.8486 28042TIP3 H240701 11.400 0.270 3.960 0.6166 -0.2760 1.0652 28043TIP3 OH240702 11.827 3.374 8.295 -0.2968 0.0613 0.5950 28043TIP3 H140703 11.841 3.282 8.272 -0.6180 0.6030 -2.0168 28043TIP3 H240704 11.849 3.423 8.216 -0.9319 2.1898 1.6483 28044TIP3 OH240705 0.187 8.519 0.704 0.1883 -0.0064 -0.2664 28044TIP3 H140706 0.240 8.453 0.659 2.0712 1.2102 0.0810 28044TIP3 H240707 0.226 8.603 0.679 -1.2586 0.9239 0.4382 28045TIP3 OH240708 9.099 1.190 0.157 0.0423 0.0133 0.1462 28045TIP3 H140709 9.038 1.255 0.191 2.3979 2.1721 0.5954 28045TIP3 H240710 9.120 1.220 0.069 0.9238 -0.2671 0.2453 28046TIP3 OH240711 8.491 6.964 3.086 0.4223 0.3185 0.1270 28046TIP3 H140712 8.585 6.979 3.092 0.5560 -0.9880 2.9241 28046TIP3 H240713 8.455 7.006 3.163 -1.0685 -0.5505 -0.0589 28047TIP3 OH240714 4.621 7.912 8.993 0.3566 -0.0175 0.2499 28047TIP3 H140715 4.540 7.893 9.040 0.2054 -0.0669 -0.0280 28047TIP3 H240716 4.605 7.997 8.951 0.2538 -0.2737 -0.2369 28048TIP3 OH240717 2.020 2.357 2.437 -0.5024 -0.7623 -0.0788 28048TIP3 H140718 2.063 2.439 2.460 -1.5366 0.4927 -2.3078 28048TIP3 H240719 2.072 2.323 2.364 -1.8233 -0.4941 -1.1710 28049TIP3 OH240720 5.233 9.663 12.510 0.2501 0.3158 -0.0472 28049TIP3 H140721 5.299 9.731 12.499 -0.6338 1.4513 1.2617 28049TIP3 H240722 5.162 9.706 12.558 -1.4812 -0.8390 -1.4417 28050TIP3 OH240723 10.851 9.597 11.280 -0.6541 -0.2342 0.0221 28050TIP3 H140724 10.860 9.549 11.362 -0.1555 0.2718 0.2734 28050TIP3 H240725 10.765 9.640 11.287 -0.6045 -0.1745 0.2936 28051TIP3 OH240726 6.337 8.568 9.423 0.1187 0.3404 0.1585 28051TIP3 H140727 6.355 8.652 9.381 -0.6967 0.3021 -0.2714 28051TIP3 H240728 6.250 8.578 9.461 -0.0009 -0.3323 0.0630 28052TIP3 OH240729 9.161 8.537 3.567 0.1622 0.3651 -0.6107 28052TIP3 H140730 9.087 8.582 3.607 0.7219 0.6798 0.1113 28052TIP3 H240731 9.152 8.553 3.473 -0.5604 0.5670 -0.5130 28053TIP3 OH240732 1.002 10.839 12.396 0.0110 -0.4319 0.1626 28053TIP3 H140733 1.070 10.890 12.440 -0.3620 -0.5901 0.9416 28053TIP3 H240734 0.921 10.885 12.416 -0.1541 -0.4345 -0.4775 28054TIP3 OH240735 1.302 2.415 8.696 0.2671 -0.2320 0.3446 28054TIP3 H140736 1.362 2.347 8.726 -0.5641 -0.8296 0.6930 28054TIP3 H240737 1.241 2.369 8.637 -0.9421 -0.0425 1.3871 28055TIP3 OH240738 9.823 9.035 9.972 0.0013 -0.0058 -0.1976 28055TIP3 H140739 9.890 8.968 9.957 -0.6765 -0.3146 -2.0466 28055TIP3 H240740 9.850 9.109 9.919 0.0991 0.7812 0.9022 28056TIP3 OH240741 7.209 8.328 0.769 -0.0513 0.1931 0.2964 28056TIP3 H140742 7.303 8.310 0.762 -0.4353 -2.0596 0.1371 28056TIP3 H240743 7.193 8.400 0.708 1.3939 -0.1085 -0.4658 28057TIP3 OH240744 6.159 7.494 8.999 0.4138 0.1774 0.1986 28057TIP3 H140745 6.179 7.414 8.951 -0.5914 0.7989 -1.3363 28057TIP3 H240746 6.119 7.464 9.081 -0.8325 -0.9196 -0.7619 28058TIP3 OH240747 11.291 4.798 10.703 -0.6435 -0.2653 -0.1777 28058TIP3 H140748 11.361 4.733 10.708 -1.0563 -0.6247 1.5110 28058TIP3 H240749 11.317 4.866 10.765 0.3195 1.8098 -2.6481 28059TIP3 OH240750 5.280 7.665 8.472 0.9548 -0.1747 -0.5708 28059TIP3 H140751 5.301 7.641 8.381 0.7141 0.8878 -0.9143 28059TIP3 H240752 5.291 7.760 8.475 3.5971 -0.4369 1.2132 28060TIP3 OH240753 4.957 4.578 0.325 0.1481 -0.2566 0.3637 28060TIP3 H140754 4.995 4.496 0.293 -0.4049 -0.4364 0.1573 28060TIP3 H240755 5.014 4.646 0.288 1.4563 -0.5809 1.6942 28061TIP3 OH240756 5.066 5.501 8.492 0.3185 0.4622 -0.4240 28061TIP3 H140757 5.046 5.464 8.406 -0.6700 0.1753 -0.0844 28061TIP3 H240758 4.981 5.514 8.533 0.4634 4.4427 -1.0410 28062TIP3 OH240759 2.745 8.571 8.187 0.0355 0.0577 -0.2103 28062TIP3 H140760 2.667 8.623 8.207 -0.6998 -0.2048 -2.1555 28062TIP3 H240761 2.774 8.602 8.101 3.5797 1.8410 1.4111 28063TIP3 OH240762 4.310 10.605 11.034 -0.7043 0.4290 0.2591 28063TIP3 H140763 4.266 10.596 10.950 -0.2114 0.2978 0.0113 28063TIP3 H240764 4.279 10.689 11.069 -1.7141 -0.0090 0.4359 28064TIP3 OH240765 9.301 0.782 9.743 0.4010 -0.5600 -0.2973 28064TIP3 H140766 9.380 0.799 9.692 1.8974 -2.7222 1.1090 28064TIP3 H240767 9.260 0.707 9.700 0.1599 -0.6481 0.0816 28065TIP3 OH240768 6.234 11.048 12.150 0.1380 0.1903 -0.6156 28065TIP3 H140769 6.229 11.135 12.189 0.2131 1.0683 -2.4386 28065TIP3 H240770 6.326 11.039 12.125 -0.2914 0.6112 -2.5258 28066TIP3 OH240771 4.326 2.434 0.773 -0.3288 -0.9209 0.1140 28066TIP3 H140772 4.392 2.383 0.822 -0.9245 -0.6176 1.2835 28066TIP3 H240773 4.377 2.501 0.728 0.2090 -0.9014 0.7272 28067TIP3 OH240774 5.142 5.481 2.495 -1.0380 -0.8318 0.2538 28067TIP3 H140775 5.180 5.437 2.419 0.2278 -0.4329 0.6355 28067TIP3 H240776 5.190 5.445 2.570 -0.2791 0.8293 0.6129 28068TIP3 OH240777 1.388 5.354 9.241 -0.6206 -0.1532 -0.2606 28068TIP3 H140778 1.302 5.396 9.239 -0.5914 -0.1037 -0.4678 28068TIP3 H240779 1.419 5.367 9.331 -1.6595 -1.8126 0.3978 28069TIP3 OH240780 6.938 1.358 2.338 0.7302 0.4224 -0.4884 28069TIP3 H140781 6.859 1.304 2.346 0.8103 0.3198 -0.3916 28069TIP3 H240782 6.929 1.402 2.253 0.7058 0.1918 -0.6042 28070TIP3 OH240783 9.555 7.318 10.742 -0.8210 -0.1655 -0.2055 28070TIP3 H140784 9.543 7.401 10.695 -1.8182 -0.0010 0.3021 28070TIP3 H240785 9.514 7.253 10.685 0.3493 -0.3974 -0.8117 28071TIP3 OH240786 6.498 7.047 1.800 0.6150 -0.5022 0.1760 28071TIP3 H140787 6.520 7.080 1.887 -0.1652 0.1223 0.1431 28071TIP3 H240788 6.500 7.125 1.744 1.2132 -0.9144 -0.3913 28072TIP3 OH240789 3.355 1.195 10.408 -0.5286 -0.1535 -0.0790 28072TIP3 H140790 3.318 1.148 10.483 -0.8489 1.2833 0.7022 28072TIP3 H240791 3.447 1.170 10.408 -0.8653 -1.4493 -0.2262 28073TIP3 OH240792 8.965 2.890 2.773 0.6014 0.2659 -0.6132 28073TIP3 H140793 8.904 2.884 2.847 -0.4127 -0.2466 -1.4581 28073TIP3 H240794 9.033 2.825 2.793 -0.4195 -0.8921 -0.7814 28074TIP3 OH240795 9.399 5.253 11.632 0.0954 0.4423 0.4926 28074TIP3 H140796 9.437 5.176 11.675 -0.1210 -0.2924 -0.5883 28074TIP3 H240797 9.473 5.293 11.586 0.7500 2.3046 2.9490 28075TIP3 OH240798 5.369 9.808 0.577 0.1585 -0.2371 -0.0706 28075TIP3 H140799 5.317 9.763 0.644 -0.2849 -0.7647 -0.7585 28075TIP3 H240800 5.376 9.744 0.505 0.7651 0.2611 -0.4633 28076TIP3 OH240801 7.306 7.925 8.653 -0.0711 -0.4793 0.5440 28076TIP3 H140802 7.380 7.891 8.704 -0.4145 -0.3361 1.1408 28076TIP3 H240803 7.341 7.934 8.564 0.3001 -1.5039 0.5744 28077TIP3 OH240804 7.398 10.509 2.394 -0.2883 0.2666 -0.0479 28077TIP3 H140805 7.393 10.426 2.442 -0.6846 0.9813 1.1725 28077TIP3 H240806 7.470 10.556 2.434 0.7831 0.0139 -1.5938 28078TIP3 OH240807 2.588 1.854 11.933 -0.2981 0.1415 0.2880 28078TIP3 H140808 2.583 1.949 11.923 0.2530 0.2462 0.9530 28078TIP3 H240809 2.676 1.838 11.967 0.6868 -0.8445 -2.4296 28079TIP3 OH240810 7.879 5.711 0.450 0.6668 -0.5868 0.0936 28079TIP3 H140811 7.859 5.622 0.480 -0.2237 -0.8197 -1.1213 28079TIP3 H240812 7.890 5.762 0.531 0.1366 -1.5729 0.8050 28080TIP3 OH240813 8.270 10.810 2.723 0.1048 -0.5609 -0.3904 28080TIP3 H140814 8.330 10.855 2.782 0.3409 -0.5121 -0.6641 28080TIP3 H240815 8.184 10.847 2.743 0.2782 -0.0731 -0.5304 28081TIP3 OH240816 0.343 5.750 1.266 -0.1063 0.4868 -0.2492 28081TIP3 H140817 0.265 5.721 1.314 -0.3553 -1.1602 -1.5382 28081TIP3 H240818 0.319 5.835 1.229 -0.5810 0.8808 0.9296 28082TIP3 OH240819 5.790 3.858 11.339 0.2310 0.2924 0.4981 28082TIP3 H140820 5.730 3.920 11.380 0.0878 0.3761 0.1600 28082TIP3 H240821 5.753 3.772 11.360 1.4969 0.1977 2.6964 28083TIP3 OH240822 5.887 2.971 3.883 -0.4296 -0.1959 0.5346 28083TIP3 H140823 5.848 2.952 3.797 0.0249 -0.4867 0.3911 28083TIP3 H240824 5.887 3.066 3.889 -1.1762 -0.1867 0.5423 28084TIP3 OH240825 10.123 3.223 12.523 -0.6135 -0.3628 -0.0041 28084TIP3 H140826 10.181 3.288 12.562 -0.6997 -0.2843 -0.0072 28084TIP3 H240827 10.059 3.204 12.591 0.4582 -1.7830 0.6592 28085TIP3 OH240828 11.878 3.660 3.021 -0.0033 -0.4875 -0.2289 28085TIP3 H140829 11.879 3.754 3.039 4.8675 -0.6950 2.3825 28085TIP3 H240830 11.822 3.623 3.089 0.3017 0.3564 0.4973 28086TIP3 OH240831 9.360 9.030 1.751 0.5685 -0.0103 -0.2054 28086TIP3 H140832 9.430 9.068 1.803 -0.8990 0.3438 1.6233 28086TIP3 H240833 9.353 9.085 1.674 -1.4699 3.6705 2.3101 28087TIP3 OH240834 7.438 3.141 9.397 -0.3527 0.0535 0.7064 28087TIP3 H140835 7.475 3.226 9.421 2.3402 -0.8516 0.1103 28087TIP3 H240836 7.460 3.130 9.305 -0.7437 -1.2547 0.7490 28088TIP3 OH240837 7.273 11.617 8.924 -0.0141 0.2781 0.4038 28088TIP3 H140838 7.291 11.559 8.999 1.2904 1.3493 0.9581 28088TIP3 H240839 7.326 11.695 8.941 -2.2355 1.9671 0.0334 28089TIP3 OH240840 3.678 1.310 12.790 0.2072 0.5686 -0.6735 28089TIP3 H140841 3.591 1.349 12.789 -0.4401 -0.7598 -2.9838 28089TIP3 H240842 3.702 1.301 12.698 2.1166 -0.5257 -0.1244 28090TIP3 OH240843 1.425 3.491 0.537 -0.2469 -0.0438 0.0178 28090TIP3 H140844 1.372 3.478 0.615 0.7274 -0.0468 0.6891 28090TIP3 H240845 1.370 3.545 0.479 -1.7698 -1.7169 -0.1584 28091TIP3 OH240846 10.581 2.586 8.292 -0.2953 0.5147 0.2806 28091TIP3 H140847 10.649 2.648 8.265 -0.2392 0.6613 0.7507 28091TIP3 H240848 10.565 2.532 8.214 1.1970 -0.2974 0.4997 28092TIP3 OH240849 10.938 8.886 2.202 0.2726 -0.1201 -0.2099 28092TIP3 H140850 10.922 8.825 2.131 1.6321 -0.4522 -0.2671 28092TIP3 H240851 11.019 8.930 2.177 0.0253 0.7424 0.4774 28093TIP3 OH240852 6.493 9.348 10.833 0.2870 -0.0512 0.2431 28093TIP3 H140853 6.490 9.409 10.907 1.3107 -0.0451 0.2893 28093TIP3 H240854 6.459 9.266 10.869 1.2759 -0.1967 0.8826 28094TIP3 OH240855 6.105 6.893 0.062 -0.6304 -0.0378 -0.0438 28094TIP3 H140856 6.018 6.881 0.025 -0.2037 0.6951 -1.3587 28094TIP3 H240857 6.138 6.804 0.077 -1.0641 -0.3385 -0.8617 28095TIP3 OH240858 11.759 5.670 10.699 0.7067 -0.3538 0.1930 28095TIP3 H140859 11.732 5.617 10.623 2.3084 -0.5738 -0.2497 28095TIP3 H240860 11.699 5.644 10.768 -1.2731 0.3532 -1.1485 28096TIP3 OH240861 10.785 1.849 3.496 0.4530 -0.1146 -0.7965 28096TIP3 H140862 10.757 1.938 3.476 1.7915 0.3619 -0.6708 28096TIP3 H240863 10.722 1.793 3.452 -1.9742 0.8496 1.2513 28097TIP3 OH240864 5.062 3.058 0.143 -0.1756 -0.7589 -0.0712 28097TIP3 H140865 5.032 2.994 0.209 -4.0935 2.1063 1.3537 28097TIP3 H240866 5.016 3.033 0.063 -0.5578 -0.5521 0.0832 28098TIP3 OH240867 4.979 2.353 10.544 -0.7704 0.1080 -0.3034 28098TIP3 H140868 5.063 2.356 10.499 -0.3218 -0.1811 0.5070 28098TIP3 H240869 4.916 2.381 10.478 -0.0263 0.4441 -0.8831 28099TIP3 OH240870 8.234 4.608 0.067 -0.4785 0.6087 0.0990 28099TIP3 H140871 8.269 4.562 -0.010 0.0560 1.1661 0.0041 28099TIP3 H240872 8.152 4.647 0.036 -1.4829 -1.1110 0.4545 28100TIP3 OH240873 2.150 5.552 12.249 -0.7315 0.4614 0.0709 28100TIP3 H140874 2.119 5.567 12.339 0.4351 -2.6997 1.1370 28100TIP3 H240875 2.070 5.543 12.197 -1.5316 -0.6963 1.4255 28101TIP3 OH240876 5.220 6.007 10.461 0.7337 -0.0565 0.2341 28101TIP3 H140877 5.212 6.008 10.365 -1.0665 0.6870 0.3473 28101TIP3 H240878 5.132 5.986 10.492 0.8162 1.5346 1.7447 28102TIP3 OH240879 0.332 7.630 1.284 0.4289 0.1929 -0.3051 28102TIP3 H140880 0.405 7.611 1.225 0.2871 2.4985 -1.3218 28102TIP3 H240881 0.364 7.701 1.339 -0.2565 -0.3743 0.8440 28103TIP3 OH240882 6.608 2.232 10.539 0.0920 0.0153 -0.3239 28103TIP3 H140883 6.578 2.174 10.469 0.6219 0.2120 -0.7191 28103TIP3 H240884 6.701 2.247 10.521 -0.2531 1.8104 -0.8434 28104TIP3 OH240885 11.473 2.851 2.561 -0.0182 -0.0019 0.2579 28104TIP3 H140886 11.430 2.778 2.516 -0.3708 -0.0431 0.6516 28104TIP3 H240887 11.501 2.814 2.645 1.7635 -0.2735 -0.4064 28105TIP3 OH240888 10.240 2.671 10.181 1.4434 1.0351 0.1845 28105TIP3 H140889 10.191 2.644 10.104 1.7022 1.0180 0.0260 28105TIP3 H240890 10.235 2.767 10.181 0.4647 1.0032 0.7866 28106TIP3 OH240891 0.714 1.446 2.473 -0.0663 0.1755 0.5458 28106TIP3 H140892 0.706 1.497 2.553 0.1694 0.3693 0.4467 28106TIP3 H240893 0.676 1.361 2.495 1.6444 -0.4062 1.4283 28107TIP3 OH240894 4.746 4.727 0.697 -0.5079 0.3612 0.2590 28107TIP3 H140895 4.674 4.775 0.655 -0.0655 0.9400 0.1555 28107TIP3 H240896 4.767 4.657 0.636 -1.4908 -0.2938 0.6326 28108TIP3 OH240897 11.443 8.222 11.886 0.0687 0.0464 0.6997 28108TIP3 H140898 11.502 8.147 11.879 0.1483 0.2123 -0.6706 28108TIP3 H240899 11.357 8.187 11.861 -0.3037 -0.0386 2.0360 28109TIP3 OH240900 8.367 8.881 0.007 0.6200 -0.5977 0.2139 28109TIP3 H140901 8.395 8.941 -0.062 -0.8843 -0.4142 -0.2742 28109TIP3 H240902 8.359 8.936 0.085 1.1453 -0.5638 0.2451 28110TIP3 OH240903 8.275 4.642 4.983 -0.0050 -0.0269 -0.6102 28110TIP3 H140904 8.193 4.650 4.933 -0.0596 -0.4188 -0.5828 28110TIP3 H240905 8.329 4.583 4.931 0.0697 -0.1678 -0.3749 28111TIP3 OH240906 1.156 5.712 9.528 0.4900 0.5862 -0.3601 28111TIP3 H140907 1.183 5.694 9.618 1.0169 1.0141 -0.4257 28111TIP3 H240908 1.237 5.706 9.477 0.5332 2.1130 -0.5298 28112TIP3 OH240909 4.932 2.077 10.971 0.3540 -0.2352 -0.0374 28112TIP3 H140910 4.859 2.119 11.017 1.5169 1.2875 0.5282 28112TIP3 H240911 4.989 2.047 11.041 0.9924 -0.0420 -0.4699 28113TIP3 OH240912 2.271 11.097 1.410 -0.3825 0.0392 -0.0549 28113TIP3 H140913 2.347 11.144 1.377 -0.1896 -0.3259 -0.1274 28113TIP3 H240914 2.303 11.047 1.485 -0.5101 -0.2509 -0.1899 28114TIP3 OH240915 8.560 6.302 4.672 0.1004 0.0450 0.0908 28114TIP3 H140916 8.491 6.236 4.671 -0.3098 0.4708 -0.5676 28114TIP3 H240917 8.611 6.282 4.751 -0.5713 -0.4749 0.4068 28115TIP3 OH240918 10.603 7.199 5.101 0.0412 0.2081 -0.0342 28115TIP3 H140919 10.512 7.200 5.131 -0.1427 -0.5099 -0.5474 28115TIP3 H240920 10.626 7.106 5.097 0.1704 0.2820 -1.7497 28116TIP3 OH240921 6.531 8.208 3.808 0.3645 -0.1631 -0.6568 28116TIP3 H140922 6.449 8.195 3.855 0.7549 1.3161 0.4987 28116TIP3 H240923 6.536 8.133 3.747 -0.7151 -1.4978 0.8217 28117TIP3 OH240924 0.600 3.413 1.542 0.4015 -0.2984 0.7927 28117TIP3 H140925 0.669 3.420 1.476 -1.1855 -0.3133 -0.9853 28117TIP3 H240926 0.602 3.497 1.588 0.9875 0.0680 0.1195 28118TIP3 OH240927 8.247 5.607 0.037 -0.4238 0.0142 -0.4423 28118TIP3 H140928 8.324 5.562 0.004 -0.7870 0.0095 -1.3084 28118TIP3 H240929 8.244 5.585 0.130 -0.0096 -0.8911 -0.6396 28119TIP3 OH240930 10.780 9.480 12.961 -0.4930 -0.0877 -0.2124 28119TIP3 H140931 10.722 9.483 13.036 -0.8362 0.1445 -0.4820 28119TIP3 H240932 10.823 9.565 12.960 -0.9100 0.1221 -0.6045 28120TIP3 OH240933 10.623 7.846 3.114 -0.4740 0.2130 0.2142 28120TIP3 H140934 10.649 7.929 3.075 1.6891 0.1566 1.3465 28120TIP3 H240935 10.655 7.851 3.204 -1.6096 -1.2663 0.7380 28121TIP3 OH240936 11.231 0.635 2.171 0.1690 -0.2075 -0.2436 28121TIP3 H140937 11.280 0.616 2.251 -3.1270 1.2864 2.4208 28121TIP3 H240938 11.171 0.561 2.161 -0.5774 0.4045 -0.3486 28122TIP3 OH240939 8.060 6.782 12.470 -0.1268 0.1711 0.4799 28122TIP3 H140940 8.059 6.711 12.406 1.3145 0.4364 0.1163 28122TIP3 H240941 8.062 6.739 12.555 -1.8316 -0.1861 0.3767 28123TIP3 OH240942 2.570 5.500 11.463 0.2325 -0.1373 0.0966 28123TIP3 H140943 2.484 5.517 11.424 -0.1375 -1.3886 0.2975 28123TIP3 H240944 2.624 5.575 11.437 -0.5507 0.0272 -1.1642 28124TIP3 OH240945 4.233 9.722 0.143 -0.1975 0.1511 0.2351 28124TIP3 H140946 4.179 9.651 0.178 0.9991 -1.8829 -1.7803 28124TIP3 H240947 4.189 9.747 0.062 -0.5353 1.6781 0.8617 28125TIP3 OH240948 8.221 9.476 11.687 -0.0723 0.4201 -0.0310 28125TIP3 H140949 8.205 9.391 11.647 0.8979 0.2068 0.0121 28125TIP3 H240950 8.215 9.538 11.615 2.1458 -0.0070 -0.6843 28126TIP3 OH240951 9.114 4.052 2.102 0.0609 0.1682 0.1550 28126TIP3 H140952 9.106 4.082 2.012 -0.3400 -1.4507 -0.3852 28126TIP3 H240953 9.030 4.011 2.122 1.1514 -2.2417 0.1580 28127TIP3 OH240954 4.427 2.247 3.724 -0.3422 -0.3536 -0.3069 28127TIP3 H140955 4.343 2.287 3.699 -0.4665 -0.3688 0.0865 28127TIP3 H240956 4.493 2.303 3.684 -0.5548 -1.2144 -1.9552 28128TIP3 OH240957 10.493 11.334 0.231 -0.3400 -0.0561 0.4353 28128TIP3 H140958 10.528 11.412 0.274 -1.0031 0.9258 -0.7457 28128TIP3 H240959 10.414 11.313 0.280 -1.0803 1.0415 -0.2609 28129TIP3 OH240960 2.840 10.524 3.028 0.2056 -0.5353 0.2097 28129TIP3 H140961 2.847 10.590 3.098 0.3414 0.5653 -0.8147 28129TIP3 H240962 2.928 10.520 2.990 0.8201 -2.9842 1.6837 28130TIP3 OH240963 9.523 10.392 10.779 0.0184 0.2998 0.2143 28130TIP3 H140964 9.545 10.326 10.714 -1.2290 -1.3000 1.3282 28130TIP3 H240965 9.485 10.342 10.852 -0.2310 2.1784 1.4385 28131TIP3 OH240966 10.513 4.703 0.552 0.4153 -0.3585 0.2681 28131TIP3 H140967 10.477 4.708 0.463 0.1321 0.7734 0.4203 28131TIP3 H240968 10.576 4.775 0.555 0.2222 -0.2172 1.0604 28132TIP3 OH240969 7.173 3.390 10.510 -0.4615 0.4373 0.4570 28132TIP3 H140970 7.134 3.383 10.423 -0.6475 0.5262 0.5322 28132TIP3 H240971 7.104 3.362 10.570 -0.2837 0.2279 0.5664 28133TIP3 OH240972 0.888 10.366 10.661 -0.0410 0.0728 -0.0944 28133TIP3 H140973 0.863 10.380 10.569 1.1567 -0.8192 -0.5795 28133TIP3 H240974 0.851 10.281 10.683 0.0023 0.1123 0.1301 28134TIP3 OH240975 3.049 5.506 2.814 0.3960 -0.1538 0.0726 28134TIP3 H140976 3.048 5.580 2.754 -0.7331 -0.2560 -0.0576 28134TIP3 H240977 3.074 5.544 2.898 1.4953 0.0737 -0.3497 28135TIP3 OH240978 2.367 7.029 1.092 0.8046 0.4244 -0.1531 28135TIP3 H140979 2.281 7.013 1.054 1.0898 -0.7067 -0.3571 28135TIP3 H240980 2.349 7.079 1.172 0.0229 0.8348 -0.5756 28136TIP3 OH240981 3.474 5.475 10.288 0.1236 0.2226 0.5969 28136TIP3 H140982 3.512 5.401 10.242 -0.9288 0.9143 -1.5771 28136TIP3 H240983 3.404 5.437 10.341 0.3289 -0.4588 0.3918 28137TIP3 OH240984 11.041 8.351 2.485 -0.1271 0.0481 0.2202 28137TIP3 H140985 10.992 8.425 2.521 -0.0344 0.1782 0.0832 28137TIP3 H240986 11.132 8.369 2.510 0.0862 0.6604 -0.9219 28138TIP3 OH240987 2.603 9.262 9.599 -0.1303 0.6224 -0.1625 28138TIP3 H140988 2.618 9.205 9.524 -2.4382 -1.3364 0.7114 28138TIP3 H240989 2.510 9.251 9.619 0.1349 1.9925 2.2663 28139TIP3 OH240990 6.779 5.512 3.235 0.3184 0.0528 -0.1291 28139TIP3 H140991 6.794 5.600 3.268 1.3201 -0.4200 0.7468 28139TIP3 H240992 6.851 5.497 3.174 -1.8846 1.1802 -3.2684 28140TIP3 OH240993 10.704 5.772 12.244 -0.2440 -0.4342 0.1829 28140TIP3 H140994 10.726 5.700 12.304 -0.1196 -0.7142 -0.1899 28140TIP3 H240995 10.789 5.798 12.207 -0.4219 -0.9231 -0.6015 28141TIP3 OH240996 11.695 6.236 10.383 -0.2018 -0.0209 0.0630 28141TIP3 H140997 11.652 6.158 10.347 1.4514 -0.4663 -1.0505 28141TIP3 H240998 11.653 6.309 10.338 -0.3423 -0.3979 -0.4275 28142TIP3 OH240999 11.293 9.361 11.059 -0.4188 -0.1205 0.3278 28142TIP3 H141000 11.254 9.417 11.126 1.5662 0.4940 1.0192 28142TIP3 H241001 11.360 9.415 11.018 1.3192 -1.8289 0.7793 28143TIP3 OH241002 9.888 11.597 3.704 0.1916 0.5383 -0.2674 28143TIP3 H141003 9.972 11.565 3.671 -0.8729 -1.0246 -1.5748 28143TIP3 H241004 9.842 11.630 3.627 -1.5929 -1.4510 -0.1333 28144TIP3 OH241005 0.686 1.582 11.212 -0.6804 0.0775 -0.2153 28144TIP3 H141006 0.619 1.612 11.150 0.3100 -0.5584 -1.6393 28144TIP3 H241007 0.635 1.543 11.284 -1.8611 -0.2627 -1.1940 28145TIP3 OH241008 8.164 11.321 12.732 -0.0729 -0.4128 -0.6987 28145TIP3 H141009 8.118 11.240 12.710 0.2940 -0.5421 -0.9918 28145TIP3 H241010 8.120 11.389 12.680 -1.0784 -0.2304 0.3404 28146TIP3 OH241011 5.542 1.259 1.013 0.0537 0.0654 0.7301 28146TIP3 H141012 5.519 1.169 0.989 0.0178 -0.5416 2.8857 28146TIP3 H241013 5.629 1.253 1.051 -0.1575 0.8584 1.3663 28147TIP3 OH241014 3.888 8.672 5.116 -0.9359 -0.2754 0.5378 28147TIP3 H141015 3.799 8.666 5.080 -0.7454 1.9407 -0.4950 28147TIP3 H241016 3.884 8.746 5.177 0.5920 1.1935 -1.0225 28148TIP3 OH241017 2.997 2.038 11.563 -0.1239 0.2103 -0.3448 28148TIP3 H141018 2.907 2.042 11.531 -0.4587 -2.2555 0.0829 28148TIP3 H241019 3.005 2.113 11.622 -1.9595 0.4027 -0.2733 28149TIP3 OH241020 7.503 0.455 10.715 -0.0141 0.2984 0.1351 28149TIP3 H141021 7.534 0.381 10.663 -0.1844 -1.5307 2.4632 28149TIP3 H241022 7.552 0.530 10.682 4.1899 -1.7596 1.0989 28150TIP3 OH241023 2.324 7.470 1.826 -0.1322 -0.1862 -0.2526 28150TIP3 H141024 2.266 7.536 1.789 -0.7167 -0.7903 -0.4313 28150TIP3 H241025 2.313 7.479 1.921 -1.4279 -1.0618 -0.2869 28151TIP3 OH241026 11.705 3.875 10.362 -0.2527 0.4056 0.4174 28151TIP3 H141027 11.672 3.959 10.395 -0.6002 0.0999 0.8546 28151TIP3 H241028 11.795 3.871 10.392 -0.8420 -0.2995 2.1760 28152TIP3 OH241029 5.910 5.760 12.996 0.7065 0.0062 0.4289 28152TIP3 H141030 5.840 5.743 13.059 -1.0257 3.1966 -0.4412 28152TIP3 H241031 5.926 5.675 12.954 -4.1428 -0.6055 -0.7956 28153TIP3 OH241032 5.011 10.278 0.176 -0.1126 -0.2189 0.0530 28153TIP3 H141033 4.918 10.266 0.197 -0.2953 -1.2821 -1.2221 28153TIP3 H241034 5.017 10.367 0.143 -0.4372 0.2902 1.3350 28154TIP3 OH241035 9.432 0.335 11.057 0.2778 0.3275 0.3719 28154TIP3 H141036 9.361 0.394 11.031 0.3299 -0.0516 -0.6904 28154TIP3 H241037 9.389 0.266 11.108 0.0478 0.6850 0.6643 28155TIP3 OH241038 7.417 1.490 3.709 0.0816 0.2907 0.1636 28155TIP3 H141039 7.359 1.559 3.679 -0.1598 -0.2403 -0.6274 28155TIP3 H241040 7.439 1.441 3.630 -0.0901 -0.7950 0.7614 28156TIP3 OH241041 4.637 0.128 0.132 -0.3299 -0.2011 0.1140 28156TIP3 H141042 4.715 0.119 0.186 -0.4651 -0.4058 0.2771 28156TIP3 H241043 4.669 0.123 0.042 -0.2551 -1.1553 0.1826 28157TIP3 OH241044 7.280 7.021 3.387 -0.4392 -1.1087 -0.4532 28157TIP3 H141045 7.211 7.053 3.329 1.0205 0.4048 -1.4469 28157TIP3 H241046 7.328 6.957 3.334 0.5771 -0.1087 -0.7830 28158TIP3 OH241047 10.754 9.097 12.732 -0.0409 -0.7261 0.3638 28158TIP3 H141048 10.674 9.129 12.690 -0.0407 0.5936 1.2925 28158TIP3 H241049 10.811 9.173 12.737 1.3821 -1.6941 -0.4535 28159TIP3 OH241050 0.656 8.398 2.266 -1.1776 0.5018 0.5272 28159TIP3 H141051 0.613 8.444 2.338 0.1628 1.0452 1.0119 28159TIP3 H241052 0.714 8.334 2.309 -1.1501 0.1007 -0.0920 28160TIP3 OH241053 8.530 1.108 0.719 0.4266 -0.3884 0.1157 28160TIP3 H141054 8.453 1.151 0.756 -0.3030 -1.7894 0.2982 28160TIP3 H241055 8.580 1.179 0.678 -0.6875 0.6231 0.4463 28161TIP3 OH241056 2.888 5.327 2.012 -0.7298 -0.7319 -0.1917 28161TIP3 H141057 2.804 5.350 2.053 -0.3009 0.2540 0.1702 28161TIP3 H241058 2.869 5.328 1.918 -1.0687 -0.2824 -0.1237 28162TIP3 OH241059 9.695 2.477 0.311 0.0361 -0.2587 0.2685 28162TIP3 H141060 9.662 2.443 0.394 -1.4166 -0.9093 -0.5353 28162TIP3 H241061 9.726 2.400 0.264 -1.6953 -0.3108 -0.8712 28163TIP3 OH241062 0.156 4.205 9.067 -0.5451 -0.1009 0.4440 28163TIP3 H141063 0.131 4.132 9.011 1.0398 -0.1119 -0.3047 28163TIP3 H241064 0.181 4.163 9.150 -0.0007 -0.3809 0.1430 28164TIP3 OH241065 4.804 4.385 2.123 0.0811 -0.3717 -0.0615 28164TIP3 H141066 4.862 4.461 2.126 -0.4542 0.0499 -0.0756 28164TIP3 H241067 4.766 4.388 2.035 0.3028 -0.8474 -0.1772 28165TIP3 OH241068 1.163 6.679 0.756 -0.4907 -0.0766 0.7106 28165TIP3 H141069 1.234 6.710 0.700 0.3661 -2.0346 0.6320 28165TIP3 H241070 1.097 6.748 0.751 0.6145 0.9436 -0.7059 28166TIP3 OH241071 2.848 1.522 12.085 -0.5033 -0.0797 0.6183 28166TIP3 H141072 2.817 1.609 12.111 -0.4419 0.6080 -1.4569 28166TIP3 H241073 2.925 1.539 12.031 0.0533 -1.4856 0.9198 28167TIP3 OH241074 0.937 1.024 12.692 -0.4465 -0.4628 0.2537 28167TIP3 H141075 0.936 1.119 12.681 -0.3006 -0.3634 1.0397 28167TIP3 H241076 0.944 1.011 12.787 -2.7954 -1.2626 0.3596 28168TIP3 OH241077 7.329 7.619 12.875 -0.0904 0.2816 -0.0894 28168TIP3 H141078 7.384 7.693 12.850 -0.7941 0.4853 -1.1462 28168TIP3 H241079 7.247 7.659 12.903 -0.4744 -0.0782 -0.6716 28169TIP3 OH241080 3.261 11.022 1.669 0.2700 0.3202 0.0283 28169TIP3 H141081 3.334 11.047 1.724 -0.4424 1.7788 0.3657 28169TIP3 H241082 3.228 11.105 1.633 -1.0537 -0.3081 -0.3006 28170TIP3 OH241083 2.574 2.691 10.157 0.0468 0.4207 0.6353 28170TIP3 H141084 2.533 2.618 10.204 0.1218 -0.5971 -0.8141 28170TIP3 H241085 2.502 2.732 10.110 0.7080 -3.1764 -4.3500 28171TIP3 OH241086 8.138 6.263 9.230 -0.0655 0.3762 -0.1817 28171TIP3 H141087 8.055 6.246 9.185 0.0291 -2.0663 0.4152 28171TIP3 H241088 8.205 6.243 9.165 0.0485 -1.2612 0.3949 28172TIP3 OH241089 5.892 3.575 10.099 -0.1635 -0.4936 -0.1296 28172TIP3 H141090 5.899 3.663 10.134 0.9686 -0.5511 -0.1937 28172TIP3 H241091 5.931 3.579 10.012 -0.9014 -0.8678 -0.4914 28173TIP3 OH241092 1.324 5.342 8.945 -0.2256 -0.2248 0.1248 28173TIP3 H141093 1.340 5.281 8.873 0.5178 0.6654 -0.4737 28173TIP3 H241094 1.410 5.361 8.980 -0.5240 -0.0694 0.7803 28174TIP3 OH241095 3.404 6.938 11.700 0.2074 0.1382 0.5895 28174TIP3 H141096 3.443 6.993 11.768 0.6376 0.1871 0.3079 28174TIP3 H241097 3.469 6.936 11.630 -0.8817 1.3785 -0.5139 28175TIP3 OH241098 1.446 10.936 4.292 -0.0782 0.4150 -0.6251 28175TIP3 H141099 1.389 10.924 4.216 -0.6292 2.3599 -0.5644 28175TIP3 H241100 1.427 10.861 4.348 -0.9919 -0.1022 -1.5784 28176TIP3 OH241101 2.506 7.686 1.489 0.2935 -0.1241 -0.3679 28176TIP3 H141102 2.517 7.614 1.551 -0.4071 0.1718 0.1145 28176TIP3 H241103 2.458 7.648 1.415 -0.4362 -0.0680 0.0665 28177TIP3 OH241104 7.614 3.407 3.696 0.0654 0.1980 -0.0557 28177TIP3 H141105 7.667 3.479 3.729 1.0171 -1.3056 1.9299 28177TIP3 H241106 7.529 3.446 3.676 1.0027 2.1117 -0.4964 28178TIP3 OH241107 9.785 10.576 0.301 -0.1916 -0.6471 0.3508 28178TIP3 H141108 9.873 10.603 0.326 -0.4624 0.7452 -0.1251 28178TIP3 H241109 9.798 10.496 0.250 0.6830 -1.1356 1.3155 28179TIP3 OH241110 8.399 0.696 2.291 0.3945 0.2711 0.1446 28179TIP3 H141111 8.366 0.619 2.337 -0.9909 -0.0390 -1.2905 28179TIP3 H241112 8.458 0.660 2.224 1.3165 0.6234 0.7472 28180TIP3 OH241113 5.229 6.777 11.448 0.6190 0.1339 -0.3201 28180TIP3 H141114 5.137 6.761 11.431 0.8391 -1.0315 -0.5314 28180TIP3 H241115 5.233 6.868 11.478 -0.5747 0.2253 -0.3955 28181TIP3 OH241116 6.281 6.588 1.979 -0.2373 -0.2679 0.5495 28181TIP3 H141117 6.330 6.665 2.007 -1.2845 -0.0740 1.9982 28181TIP3 H241118 6.242 6.554 2.060 -0.1102 -2.1021 -0.1104 28182TIP3 OH241119 2.600 8.975 2.023 0.3625 -0.4401 0.1792 28182TIP3 H141120 2.673 9.027 1.990 0.3753 0.3499 1.3810 28182TIP3 H241121 2.533 9.040 2.045 -0.0317 -1.0188 0.7276 28183TIP3 OH241122 9.358 0.319 2.935 0.3387 -0.3574 0.0219 28183TIP3 H141123 9.342 0.409 2.961 1.2684 0.4669 -1.9909 28183TIP3 H241124 9.273 0.276 2.941 -0.4610 1.0848 -0.4742 28184TIP3 OH241125 7.797 8.004 3.035 -0.2996 -0.1280 -0.2730 28184TIP3 H141126 7.889 7.981 3.024 -0.1939 0.6717 -1.2019 28184TIP3 H241127 7.751 7.950 2.970 -0.3555 0.2725 -0.5714 28185TIP3 OH241128 10.275 11.338 1.864 -0.0909 -0.3050 0.7931 28185TIP3 H141129 10.280 11.308 1.773 0.6063 0.3066 0.6205 28185TIP3 H241130 10.239 11.263 1.911 1.3174 -1.3267 0.3149 28186TIP3 OH241131 0.485 4.075 2.744 -0.0901 0.0662 0.1977 28186TIP3 H141132 0.524 4.148 2.792 0.7704 -0.6469 0.6082 28186TIP3 H241133 0.557 4.042 2.688 0.0046 -1.4163 1.1377 28187TIP3 OH241134 11.188 4.766 11.484 0.6561 -0.0646 0.1009 28187TIP3 H141135 11.227 4.710 11.551 0.4689 -1.0188 -0.5626 28187TIP3 H241136 11.157 4.705 11.417 1.1607 0.8846 -1.0305 28188TIP3 OH241137 4.692 1.282 3.858 -0.1233 0.4418 -0.2658 28188TIP3 H141138 4.744 1.204 3.877 -0.1534 0.7532 1.2110 28188TIP3 H241139 4.744 1.355 3.892 0.1968 1.1788 -2.1690 28189TIP3 OH241140 8.222 4.344 2.043 0.8357 -0.1270 -0.0345 28189TIP3 H141141 8.151 4.328 2.106 1.0529 2.3197 0.9305 28189TIP3 H241142 8.206 4.432 2.011 0.9744 -1.1318 -3.2055 28190TIP3 OH241143 8.127 7.359 8.450 -0.1856 0.1231 -0.1306 28190TIP3 H141144 8.138 7.273 8.492 -0.2514 -0.4733 -1.2844 28190TIP3 H241145 8.053 7.346 8.390 -0.9350 1.3232 0.5105 28191TIP3 OH241146 5.513 11.729 12.347 0.4241 -0.6356 -0.3366 28191TIP3 H141147 5.473 11.812 12.322 1.3327 -0.4340 -1.1258 28191TIP3 H241148 5.474 11.709 12.433 1.3885 1.4121 0.6396 28192TIP3 OH241149 11.155 5.195 10.503 -0.4591 0.2870 -0.0668 28192TIP3 H141150 11.130 5.190 10.411 1.4182 0.2135 -0.6058 28192TIP3 H241151 11.087 5.145 10.548 0.0787 -2.1190 -1.7325 28193TIP3 OH241152 7.646 3.100 2.055 0.0877 0.2431 -0.0272 28193TIP3 H141153 7.598 3.083 2.137 0.8286 -1.8248 0.0423 28193TIP3 H241154 7.590 3.161 2.007 -1.4306 -0.1972 1.0894 28194TIP3 OH241155 0.271 8.562 1.587 -0.0458 0.5252 -0.0615 28194TIP3 H141156 0.287 8.471 1.613 -0.6567 0.0692 -1.2215 28194TIP3 H241157 0.302 8.613 1.662 2.0474 -0.5306 -0.1055 28195TIP3 OH241158 6.113 7.165 12.551 -0.1190 0.1366 -0.2095 28195TIP3 H141159 6.044 7.099 12.544 0.2016 -0.2715 0.3525 28195TIP3 H241160 6.091 7.230 12.485 0.3077 -1.2207 -1.7613 28196TIP3 OH241161 6.634 0.997 1.336 -0.4944 0.4590 -0.4076 28196TIP3 H141162 6.558 0.988 1.394 0.4376 0.4686 0.8636 28196TIP3 H241163 6.609 1.065 1.274 -0.8354 1.8883 1.2087 28197TIP3 OH241164 4.669 7.416 11.431 -0.1066 -0.4170 -1.1712 28197TIP3 H141165 4.656 7.359 11.355 -0.0654 -1.0078 -0.7399 28197TIP3 H241166 4.629 7.368 11.503 1.0430 -0.4653 -0.5595 28198TIP3 OH241167 1.204 10.156 4.080 0.8690 0.8158 -0.9949 28198TIP3 H141168 1.114 10.188 4.076 0.1900 -1.0249 -1.1705 28198TIP3 H241169 1.231 10.169 4.171 -0.6655 -1.3347 -0.1606 28199TIP3 OH241170 5.751 8.690 3.244 -0.7456 -0.4202 0.1894 28199TIP3 H141171 5.747 8.644 3.329 0.8660 -0.5998 0.1829 28199TIP3 H241172 5.757 8.620 3.179 0.5615 -0.2428 0.1034 28200TIP3 OH241173 10.479 7.133 0.890 0.0686 0.5756 -0.0811 28200TIP3 H141174 10.392 7.146 0.852 -0.8723 1.9989 2.3388 28200TIP3 H241175 10.516 7.221 0.897 0.9727 0.1626 0.6073 28201TIP3 OH241176 3.367 0.681 3.466 0.0548 0.2154 0.4806 28201TIP3 H141177 3.324 0.651 3.546 0.4936 1.3629 1.1775 28201TIP3 H241178 3.456 0.646 3.471 0.4252 1.2076 1.0657 28202TIP3 OH241179 3.950 2.908 9.608 0.4806 0.1711 -0.0582 28202TIP3 H141180 3.963 2.997 9.576 0.1230 -0.0057 -0.7169 28202TIP3 H241181 3.862 2.884 9.579 0.4396 -0.2722 0.4103 28203TIP3 OH241182 0.108 10.983 11.279 -0.4906 0.1209 0.3968 28203TIP3 H141183 0.104 11.023 11.366 -1.0089 -0.0561 0.4516 28203TIP3 H241184 0.025 11.007 11.237 -0.0957 0.5131 -0.1840 28204TIP3 OH241185 9.443 1.148 10.613 -0.2582 -0.5685 -0.2845 28204TIP3 H141186 9.406 1.214 10.554 -0.9017 -1.5956 -1.0787 28204TIP3 H241187 9.535 1.142 10.588 0.4338 1.7029 1.4119 28205TIP3 OH241188 0.960 6.299 10.606 0.5293 -0.4101 0.1813 28205TIP3 H141189 0.890 6.351 10.645 1.1561 0.6803 -0.0933 28205TIP3 H241190 0.949 6.311 10.512 -0.6831 -2.6409 -0.0159 28206TIP3 OH241191 3.008 7.862 12.189 -0.6422 1.0203 0.4501 28206TIP3 H141192 3.084 7.869 12.247 -0.9683 -0.0418 1.0358 28206TIP3 H241193 2.942 7.919 12.227 -0.6222 0.8442 0.7485 28207TIP3 OH241194 6.632 5.888 8.439 0.0750 0.0359 -0.2580 28207TIP3 H141195 6.611 5.962 8.496 -0.9917 -0.6894 0.3147 28207TIP3 H241196 6.659 5.929 8.356 -0.5696 1.0630 0.0239 28208TIP3 OH241197 0.108 2.061 8.943 0.3995 -0.8380 0.0843 28208TIP3 H141198 0.058 1.981 8.959 4.1610 -3.2110 1.4408 28208TIP3 H241199 0.164 2.039 8.868 0.2232 1.2472 -0.7125 28209TIP3 OH241200 1.437 0.513 10.764 -0.5673 -0.0617 -0.3678 28209TIP3 H141201 1.345 0.502 10.741 -0.6936 0.2393 -0.0121 28209TIP3 H241202 1.461 0.599 10.728 -0.4749 -0.0625 -0.3094 28210TIP3 OH241203 5.037 10.284 8.465 -0.1885 -0.0782 0.8338 28210TIP3 H141204 5.057 10.331 8.546 -0.9096 0.7781 0.5322 28210TIP3 H241205 4.941 10.278 8.464 -0.2183 0.3510 -0.1856 28211TIP3 OH241206 0.339 8.792 4.947 0.2278 -0.9601 -0.4917 28211TIP3 H141207 0.250 8.779 4.978 -0.9434 0.0103 -3.1427 28211TIP3 H241208 0.376 8.704 4.940 0.1886 -1.2910 2.2822 28212TIP3 OH241209 10.205 1.479 0.167 -0.3036 0.2703 -0.5051 28212TIP3 H141210 10.172 1.414 0.105 0.0797 -1.0675 0.6248 28212TIP3 H241211 10.177 1.446 0.253 1.0890 0.8669 0.2035 28213TIP3 OH241212 9.684 4.589 0.653 -0.0247 -0.2276 -0.2864 28213TIP3 H141213 9.667 4.576 0.746 -1.1677 -0.4347 -0.5074 28213TIP3 H241214 9.778 4.603 0.647 0.0659 -0.2725 0.8923 28214TIP3 OH241215 0.460 4.233 12.664 0.8677 -0.5760 0.5078 28214TIP3 H141216 0.553 4.222 12.683 0.8520 0.5320 1.2510 28214TIP3 H241217 0.416 4.176 12.727 1.0454 -1.9027 -0.5041 28215TIP3 OH241218 6.310 6.271 1.289 0.4910 0.0389 -0.3825 28215TIP3 H141219 6.305 6.177 1.271 -0.6411 0.0392 -0.1549 28215TIP3 H241220 6.394 6.283 1.333 0.8845 -0.7818 -0.8976 28216TIP3 OH241221 8.656 5.215 4.017 -0.1215 -0.4100 0.0682 28216TIP3 H141222 8.609 5.297 4.030 0.2337 -0.2159 0.1482 28216TIP3 H241223 8.606 5.150 4.066 -0.8108 -0.3859 -0.5956 28217TIP3 OH241224 4.355 10.483 2.256 0.6374 0.5127 -0.1866 28217TIP3 H141225 4.380 10.418 2.190 0.1124 0.4482 -0.3237 28217TIP3 H241226 4.353 10.566 2.209 0.2077 0.4582 -0.2655 28218TIP3 OH241227 3.217 1.073 2.184 -0.3169 0.2669 -0.1508 28218TIP3 H141228 3.189 1.080 2.275 -0.2246 1.0986 -0.1781 28218TIP3 H241229 3.134 1.071 2.134 -0.5124 -3.1715 0.0728 28219TIP3 OH241230 3.705 0.841 2.191 0.0899 -0.6765 0.3779 28219TIP3 H141231 3.684 0.756 2.228 -1.6720 0.6163 2.6556 28219TIP3 H241232 3.636 0.857 2.126 -0.6099 -0.3045 1.1931 28220TIP3 OH241233 1.117 3.697 4.264 -0.4096 0.2251 0.2211 28220TIP3 H141234 1.059 3.626 4.291 -2.2445 1.3208 -0.6262 28220TIP3 H241235 1.129 3.749 4.344 0.9894 -1.0165 0.8584 28221TIP3 OH241236 7.332 7.531 3.006 -0.0710 0.3206 -0.3831 28221TIP3 H141237 7.380 7.502 2.929 -0.1818 0.5823 -0.5511 28221TIP3 H241238 7.368 7.618 3.026 -0.0750 0.2755 -0.1687 28222TIP3 OH241239 5.930 5.911 1.096 -0.5020 -0.0369 0.1729 28222TIP3 H141240 5.952 5.820 1.114 -0.1561 -0.1001 -0.5329 28222TIP3 H241241 5.954 5.924 1.004 -0.2398 0.8542 0.3583 28223TIP3 OH241242 10.022 7.216 3.963 -0.2986 0.5970 -0.4385 28223TIP3 H141243 10.117 7.207 3.966 -0.2908 0.6297 -0.5927 28223TIP3 H241244 9.991 7.137 3.919 -0.5116 -0.4810 1.5254 28224TIP3 OH241245 5.599 11.500 1.315 0.3947 0.6264 -0.2815 28224TIP3 H141246 5.610 11.529 1.405 -1.7238 0.1718 0.1760 28224TIP3 H241247 5.627 11.408 1.316 3.0920 1.3701 -0.7873 28225TIP3 OH241248 10.776 1.585 1.912 -0.0524 0.0829 -0.3811 28225TIP3 H141249 10.799 1.566 1.821 -0.8293 -1.6914 -0.2536 28225TIP3 H241250 10.692 1.630 1.906 -0.8622 -1.3905 -0.5187 28226TIP3 OH241251 7.639 11.403 8.369 -0.8500 0.3514 -0.4233 28226TIP3 H141252 7.728 11.381 8.341 -0.9187 -0.0517 -0.3357 28226TIP3 H241253 7.651 11.463 8.443 -0.6148 -0.6497 0.3853 28227TIP3 OH241254 3.408 3.483 0.866 0.2955 -0.2228 0.4458 28227TIP3 H141255 3.428 3.402 0.912 -2.1336 -1.5819 -0.7173 28227TIP3 H241256 3.393 3.457 0.775 1.5466 1.8792 -0.4615 28228TIP3 OH241257 7.961 5.271 1.039 -0.5634 -0.1266 -0.4466 28228TIP3 H141258 7.920 5.191 1.071 0.8501 -0.0990 1.6795 28228TIP3 H241259 8.047 5.273 1.082 -0.8587 2.9118 0.2309 28229TIP3 OH241260 11.756 8.210 12.233 0.1683 -0.7525 -0.3210 28229TIP3 H141261 11.786 8.301 12.244 1.9397 -1.4970 1.8100 28229TIP3 H241262 11.662 8.218 12.214 0.1868 1.5151 0.2238 28230TIP3 OH241263 8.883 4.786 3.481 -0.6116 -0.1365 0.5950 28230TIP3 H141264 8.932 4.848 3.535 0.7356 -0.9423 0.3498 28230TIP3 H241265 8.821 4.745 3.541 -1.2182 1.1030 0.8497 28231TIP3 OH241266 5.639 6.305 3.501 -0.1380 -0.3402 -0.0061 28231TIP3 H141267 5.640 6.378 3.563 -1.3606 -2.3741 2.6032 28231TIP3 H241268 5.729 6.272 3.501 -0.2406 -0.6899 1.2562 28232TIP3 OH241269 1.336 9.507 10.309 -0.0725 0.2035 0.3469 28232TIP3 H141270 1.384 9.556 10.242 -3.3981 2.4206 -0.6908 28232TIP3 H241271 1.298 9.433 10.261 0.7106 -0.4896 0.7573 28233TIP3 OH241272 2.873 0.774 8.113 -0.1006 0.5446 0.0769 28233TIP3 H141273 2.908 0.690 8.142 0.0044 0.4932 -0.2007 28233TIP3 H241274 2.883 0.832 8.189 2.2769 1.0550 -0.5650 28234TIP3 OH241275 9.858 3.053 10.143 -0.5826 0.1760 0.4699 28234TIP3 H141276 9.938 3.104 10.131 0.1718 -1.1411 -0.2858 28234TIP3 H241277 9.794 3.117 10.175 0.2472 1.6393 -0.6573 28235TIP3 OH241278 6.112 7.807 0.240 0.1074 0.3095 0.2462 28235TIP3 H141279 6.110 7.903 0.239 4.8325 0.6762 -1.1251 28235TIP3 H241280 6.035 7.781 0.189 0.3993 3.6029 -2.2646 28236TIP3 OH241281 0.517 4.073 4.107 0.0693 0.1098 0.4443 28236TIP3 H141282 0.585 4.122 4.061 0.7585 -1.0918 0.1378 28236TIP3 H241283 0.501 4.123 4.187 1.7649 0.1122 0.8227 28237TIP3 OH241284 2.174 3.993 11.821 0.0186 -0.2774 0.4833 28237TIP3 H141285 2.213 3.954 11.899 -0.4417 0.1243 0.9246 28237TIP3 H241286 2.242 3.985 11.754 0.6912 0.0188 1.1143 28238TIP3 OH241287 11.104 5.240 1.928 0.2226 -0.1983 -0.2473 28238TIP3 H141288 11.143 5.154 1.916 -2.2081 -1.3626 -0.3681 28238TIP3 H241289 11.128 5.266 2.017 1.7928 -0.5198 -0.5536 28239TIP3 OH241290 7.511 9.698 3.395 0.8968 0.0540 0.0287 28239TIP3 H141291 7.440 9.696 3.331 -0.1847 -1.3208 1.2071 28239TIP3 H241292 7.510 9.787 3.430 2.9055 1.5644 -3.2725 28240TIP3 OH241293 11.300 0.116 1.498 -0.0488 0.2484 0.0795 28240TIP3 H141294 11.270 0.102 1.588 -1.8919 -0.7919 -0.6536 28240TIP3 H241295 11.314 0.210 1.492 -0.2452 0.3833 1.3416 28241TIP3 OH241296 10.545 5.104 1.719 -0.1096 -0.2043 0.7598 28241TIP3 H141297 10.517 5.110 1.811 0.5713 2.4365 0.8648 28241TIP3 H241298 10.637 5.080 1.723 -0.4371 -1.5903 0.6602 28242TIP3 OH241299 0.898 11.705 11.778 -0.2182 0.9081 -0.7775 28242TIP3 H141300 0.953 11.628 11.763 -1.8265 -0.5845 0.5045 28242TIP3 H241301 0.954 11.766 11.825 0.8925 0.2583 -1.2191 28243TIP3 OH241302 4.793 7.478 10.490 0.2540 -0.0384 0.1712 28243TIP3 H141303 4.837 7.394 10.476 -0.3971 -0.5239 0.9519 28243TIP3 H241304 4.806 7.525 10.408 0.0876 -1.1547 -0.5208 28244TIP3 OH241305 9.782 4.459 2.371 0.1867 -0.0872 0.8405 28244TIP3 H141306 9.837 4.451 2.293 0.2115 1.7533 0.6223 28244TIP3 H241307 9.841 4.484 2.441 -0.0404 -0.3662 1.1361 28245TIP3 OH241308 2.464 8.752 11.076 0.1308 -0.4279 -0.1444 28245TIP3 H141309 2.488 8.843 11.094 -0.7300 -0.3160 0.5002 28245TIP3 H241310 2.516 8.701 11.138 -0.1726 -0.2933 0.2260 28246TIP3 OH241311 8.814 0.928 11.541 -0.2931 -0.2658 -0.2709 28246TIP3 H141312 8.842 1.015 11.569 -0.8164 -0.2666 0.2790 28246TIP3 H241313 8.779 0.941 11.453 1.4546 -0.2757 -1.0042 28247TIP3 OH241314 1.674 6.927 8.270 -0.2837 -0.0612 0.1729 28247TIP3 H141315 1.640 6.925 8.360 1.5627 1.4200 0.9547 28247TIP3 H241316 1.598 6.949 8.217 -0.9290 1.6530 1.6804 28248TIP3 OH241317 7.541 5.690 3.497 0.1916 0.4520 -0.4503 28248TIP3 H141318 7.592 5.643 3.563 3.5209 0.6765 -2.6477 28248TIP3 H241319 7.531 5.627 3.425 1.7007 1.8665 -2.0071 28249TIP3 OH241320 0.247 3.694 0.528 -0.2931 -0.0023 -0.0375 28249TIP3 H141321 0.289 3.700 0.614 1.6260 -0.2736 -0.9140 28249TIP3 H241322 0.247 3.600 0.508 1.4186 0.2116 -1.2927 28250TIP3 OH241323 9.683 4.594 3.281 -0.1013 0.2341 -0.2441 28250TIP3 H141324 9.653 4.621 3.194 2.2565 -0.1313 -1.2568 28250TIP3 H241325 9.742 4.520 3.263 0.0582 -0.1437 1.7076 28251TIP3 OH241326 9.106 5.592 10.351 -0.0476 -0.2667 -0.5491 28251TIP3 H141327 9.096 5.563 10.261 1.5455 -0.4432 -0.7081 28251TIP3 H241328 9.033 5.652 10.366 -0.0881 0.1053 -2.1037 28252TIP3 OH241329 5.566 7.158 9.703 0.0322 0.3001 -0.3596 28252TIP3 H141330 5.508 7.157 9.780 0.2368 0.3775 -0.2034 28252TIP3 H241331 5.627 7.086 9.719 1.3585 1.5663 0.5490 28253TIP3 OH241332 7.857 0.387 4.051 -0.2559 -0.2075 -0.7214 28253TIP3 H141333 7.802 0.456 4.013 -1.3422 -1.5290 -1.6656 28253TIP3 H241334 7.946 0.414 4.031 -0.6479 1.0506 -0.8471 28254TIP3 OH241335 11.878 7.591 0.479 -0.3661 0.3429 -0.0265 28254TIP3 H141336 11.887 7.629 0.567 -0.5601 1.8896 -0.6372 28254TIP3 H241337 11.792 7.549 0.480 0.7512 -2.1349 1.3647 28255TIP3 OH241338 4.452 1.311 9.126 -0.5269 -0.1481 -0.4175 28255TIP3 H141339 4.379 1.302 9.064 0.3861 0.6483 -1.6541 28255TIP3 H241340 4.487 1.399 9.109 -1.9194 1.2534 3.1325 28256TIP3 OH241341 10.619 5.127 11.234 -0.1292 -0.3291 0.2525 28256TIP3 H141342 10.680 5.088 11.296 0.7130 -1.6798 -1.3421 28256TIP3 H241343 10.583 5.203 11.280 1.3691 -0.5546 1.9028 28257TIP3 OH241344 5.310 9.571 10.143 0.2445 -0.3569 -0.2643 28257TIP3 H141345 5.241 9.508 10.164 0.8995 -0.8580 0.4500 28257TIP3 H241346 5.305 9.637 10.212 0.9183 -0.7709 0.1915 28258TIP3 OH241347 3.219 1.657 1.440 -0.3490 0.3228 -0.2494 28258TIP3 H141348 3.258 1.587 1.389 -3.1238 -0.7816 -1.0512 28258TIP3 H241349 3.243 1.637 1.531 -0.0267 -0.9415 -0.5938 28259TIP3 OH241350 7.327 5.031 2.524 0.8976 -0.2558 -0.4074 28259TIP3 H141351 7.318 5.091 2.450 0.0492 0.8628 0.5518 28259TIP3 H241352 7.238 5.023 2.560 1.5215 0.6135 1.4950 28260TIP3 OH241353 5.987 0.583 7.922 -0.1699 0.0947 0.2255 28260TIP3 H141354 6.037 0.512 7.962 0.8832 0.2677 -0.6997 28260TIP3 H241355 6.026 0.663 7.958 -1.5177 0.2320 1.4567 28261TIP3 OH241356 9.856 11.063 11.812 -0.1543 -0.5593 0.0576 28261TIP3 H141357 9.836 10.969 11.806 0.5776 -0.8889 2.0512 28261TIP3 H241358 9.803 11.103 11.743 -1.2769 -2.3164 -0.1641 28262TIP3 OH241359 11.357 10.178 0.750 -0.7154 0.5034 -0.1992 28262TIP3 H141360 11.288 10.224 0.702 -1.3731 1.0005 1.1376 28262TIP3 H241361 11.409 10.134 0.683 -1.2128 1.6533 -1.3790 28263TIP3 OH241362 0.550 8.396 3.268 0.0568 -0.5131 0.2425 28263TIP3 H141363 0.561 8.312 3.314 0.4481 -0.3683 0.4204 28263TIP3 H241364 0.467 8.431 3.302 -0.6023 -1.2652 -0.5375 28264TIP3 OH241365 0.645 0.320 12.115 -0.2242 0.3453 -0.1325 28264TIP3 H141366 0.703 0.294 12.043 1.4354 1.5343 0.7006 28264TIP3 H241367 0.620 0.237 12.157 1.3729 -0.1900 -0.1675 28265TIP3 OH241368 4.337 4.086 12.598 0.3012 0.1278 -0.1906 28265TIP3 H141369 4.376 4.138 12.528 0.6824 -1.6545 -1.3552 28265TIP3 H241370 4.244 4.083 12.577 0.0548 1.3654 0.6010 28266TIP3 OH241371 7.027 2.644 3.670 0.5654 -0.3875 0.1590 28266TIP3 H141372 7.021 2.637 3.766 0.1527 0.5945 0.2189 28266TIP3 H241373 7.103 2.700 3.655 -0.0996 0.4906 -0.0287 28267TIP3 OH241374 8.828 10.834 1.792 -0.0551 -0.5162 -0.2965 28267TIP3 H141375 8.743 10.872 1.812 -0.6577 -1.9006 -0.1251 28267TIP3 H241376 8.817 10.789 1.709 1.2055 1.3317 -1.5373 28268TIP3 OH241377 2.496 0.358 12.285 0.3829 0.3134 -0.0908 28268TIP3 H141378 2.447 0.439 12.298 -0.0243 0.1462 -0.5453 28268TIP3 H241379 2.449 0.292 12.337 0.6330 0.3346 0.1670 28269TIP3 OH241380 5.519 9.621 4.224 -0.1415 -0.1728 0.0740 28269TIP3 H141381 5.450 9.636 4.288 1.1117 0.5310 1.3071 28269TIP3 H241382 5.589 9.577 4.272 0.4939 -0.4143 -1.0163 28270TIP3 OH241383 6.540 7.779 3.926 0.5702 -0.3105 -0.4010 28270TIP3 H141384 6.536 7.853 3.865 -0.1503 0.0005 0.0067 28270TIP3 H241385 6.482 7.713 3.888 -1.5770 0.6777 0.9361 28271TIP3 OH241386 11.208 6.564 0.753 0.0843 0.0567 0.2431 28271TIP3 H141387 11.248 6.646 0.726 1.1619 -1.1072 -1.9193 28271TIP3 H241388 11.133 6.553 0.694 -0.2156 -0.3903 0.6968 28272TIP3 OH241389 5.673 9.565 9.885 0.0997 0.3236 0.1532 28272TIP3 H141390 5.692 9.659 9.878 0.1978 0.3451 0.6681 28272TIP3 H241391 5.731 9.534 9.955 1.7540 -0.5840 -1.5467 28273TIP3 OH241392 5.766 0.430 12.038 -0.0586 -0.2168 0.0820 28273TIP3 H141393 5.747 0.504 12.097 -0.6052 0.9782 -1.5047 28273TIP3 H241394 5.861 0.428 12.032 -0.0400 0.7707 -0.2898 28274TIP3 OH241395 10.609 1.438 1.701 0.0436 0.3271 -0.3136 28274TIP3 H141396 10.633 1.480 1.618 0.7674 -0.4033 -0.4805 28274TIP3 H241397 10.516 1.417 1.691 0.4039 -0.8486 -1.4289 28275TIP3 OH241398 10.943 7.507 9.914 -0.1432 -0.7622 0.5004 28275TIP3 H141399 10.989 7.429 9.884 -0.0827 -0.7486 0.5584 28275TIP3 H241400 10.985 7.579 9.867 -0.5520 -0.8166 0.0353 28276TIP3 OH241401 5.487 3.424 0.898 -0.0633 0.4541 0.5013 28276TIP3 H141402 5.572 3.409 0.856 -0.1972 0.5777 0.1831 28276TIP3 H241403 5.483 3.360 0.968 -0.4223 -0.6928 -0.5339 28277TIP3 OH241404 5.500 11.027 3.310 -0.0993 -0.6981 0.0552 28277TIP3 H141405 5.565 11.011 3.241 0.3071 -1.5137 0.6075 28277TIP3 H241406 5.444 11.096 3.274 1.8997 1.0728 0.1061 28278TIP3 OH241407 4.795 9.738 1.645 -0.7073 0.0236 -0.2608 28278TIP3 H141408 4.884 9.736 1.681 -1.1212 1.2681 0.9378 28278TIP3 H241409 4.766 9.647 1.648 0.4012 -0.3517 -0.3576 28279TIP3 OH241410 3.524 8.384 4.210 0.3614 -0.2759 -0.0786 28279TIP3 H141411 3.599 8.401 4.266 -0.1771 2.4794 -0.0089 28279TIP3 H241412 3.452 8.367 4.271 0.1039 1.1885 0.0623 28280TIP3 OH241413 11.585 9.521 4.452 -0.0274 0.1011 0.0502 28280TIP3 H141414 11.586 9.605 4.407 -1.6730 0.1225 -0.0282 28280TIP3 H241415 11.590 9.543 4.545 -1.8929 0.4386 0.1217 28281TIP3 OH241416 2.453 3.317 0.668 -0.7930 -0.4642 0.1028 28281TIP3 H141417 2.384 3.382 0.654 -2.1810 -0.8540 3.8676 28281TIP3 H241418 2.534 3.367 0.666 -1.3710 0.4893 -1.7411 28282TIP3 OH241419 9.091 3.300 0.293 -0.3630 -0.2369 0.5054 28282TIP3 H141420 9.034 3.262 0.227 -0.5363 0.9885 -0.0773 28282TIP3 H241421 9.103 3.230 0.358 -0.8729 -1.1710 -0.3842 28283TIP3 OH241422 1.861 3.442 1.607 0.2494 0.1819 -0.2419 28283TIP3 H141423 1.916 3.445 1.685 -0.9751 1.5179 0.6191 28283TIP3 H241424 1.791 3.380 1.629 0.7497 -0.6507 -0.9098 28284TIP3 OH241425 5.149 10.857 9.855 -0.4780 -0.3305 -0.1642 28284TIP3 H141426 5.177 10.892 9.770 0.0527 0.2207 0.2274 28284TIP3 H241427 5.163 10.930 9.916 2.1974 -1.6715 0.9926 28285TIP3 OH241428 4.934 7.672 1.773 -0.2106 0.1150 -0.1002 28285TIP3 H141429 4.888 7.716 1.701 0.2194 2.5908 1.0200 28285TIP3 H241430 4.881 7.692 1.851 -0.3973 -2.0853 0.4031 28286TIP3 OH241431 2.112 4.691 1.302 -0.0326 0.4582 -0.3680 28286TIP3 H141432 2.119 4.767 1.245 -2.4012 0.2789 -0.9773 28286TIP3 H241433 2.019 4.671 1.306 0.2448 -0.7970 1.9375 28287TIP3 OH241434 5.861 11.562 3.852 -0.0169 0.1974 0.8320 28287TIP3 H141435 5.861 11.528 3.942 -0.1781 1.1149 1.1856 28287TIP3 H241436 5.834 11.487 3.799 1.6638 -0.8439 1.3404 28288TIP3 OH241437 6.232 8.398 0.485 -0.4589 -0.4338 0.2171 28288TIP3 H141438 6.179 8.458 0.537 0.1071 -0.0502 0.3611 28288TIP3 H241439 6.219 8.312 0.526 -0.8905 -0.3252 0.3081 28289TIP3 OH241440 10.911 6.884 0.981 0.6330 0.3686 -0.6276 28289TIP3 H141441 10.848 6.886 1.053 1.5061 2.0465 0.1335 28289TIP3 H241442 10.856 6.889 0.902 -0.2413 0.4940 -0.0296 28290TIP3 OH241443 7.524 3.167 2.304 -0.1493 0.3327 0.9667 28290TIP3 H141444 7.450 3.139 2.359 -0.9810 -0.2639 -0.3938 28290TIP3 H241445 7.514 3.262 2.296 -0.0498 0.4155 1.7881 28291TIP3 OH241446 11.209 4.371 0.102 0.4796 0.5109 0.3160 28291TIP3 H141447 11.157 4.366 0.022 0.3641 -0.4901 0.4426 28291TIP3 H241448 11.296 4.340 0.077 0.5753 0.6483 0.4734 28292TIP3 OH241449 10.027 8.303 11.823 -0.4442 -0.4755 -0.0428 28292TIP3 H141450 10.042 8.344 11.908 -1.3843 0.1527 -0.1698 28292TIP3 H241451 9.947 8.344 11.790 -0.9517 -1.8425 -0.5441 28293TIP3 OH241452 0.799 10.107 4.777 -0.3787 -0.3365 -0.3630 28293TIP3 H141453 0.867 10.040 4.767 0.2251 0.5010 -2.6074 28293TIP3 H241454 0.794 10.123 4.871 2.8699 -0.1549 -0.0929 28294TIP3 OH241455 10.739 8.042 9.751 0.0061 -0.7940 0.3262 28294TIP3 H141456 10.825 8.062 9.786 -0.5488 2.4985 0.1100 28294TIP3 H241457 10.686 8.019 9.828 0.3499 0.1787 0.8656 28295TIP3 OH241458 3.412 1.683 1.049 -0.8184 0.6122 0.2826 28295TIP3 H141459 3.373 1.657 0.965 -1.1149 0.8661 0.3400 28295TIP3 H241460 3.424 1.777 1.041 -2.5471 0.9618 1.2011 28296TIP3 OH241461 7.003 4.676 3.064 0.8124 -0.0568 0.4994 28296TIP3 H141462 7.082 4.624 3.048 0.9243 0.7162 -1.8196 28296TIP3 H241463 7.036 4.764 3.083 0.5283 -0.1606 1.5680 28297TIP3 OH241464 5.565 9.702 1.350 -0.3389 -0.0188 0.1062 28297TIP3 H141465 5.639 9.667 1.301 0.1863 -1.6117 1.9299 28297TIP3 H241466 5.605 9.751 1.422 -1.0967 1.1689 -0.2523 28298TIP3 OH241467 6.859 5.570 11.439 0.5347 -0.0431 -0.0255 28298TIP3 H141468 6.777 5.564 11.487 1.6176 -0.0588 1.9361 28298TIP3 H241469 6.901 5.485 11.452 1.4590 0.4321 0.1821 28299TIP3 OH241470 2.296 11.381 9.949 -0.1846 0.2488 -0.2757 28299TIP3 H141471 2.262 11.451 10.004 -0.8111 -0.4875 0.2790 28299TIP3 H241472 2.386 11.410 9.928 -0.2447 0.9586 0.3769 28300TIP3 OH241473 0.406 7.631 2.960 0.2112 -0.6158 -0.1662 28300TIP3 H141474 0.461 7.575 3.014 -1.1876 -1.6786 0.2143 28300TIP3 H241475 0.468 7.688 2.913 1.5248 -0.4289 1.6843 28301TIP3 OH241476 10.190 6.835 2.867 0.1230 -0.0131 0.5451 28301TIP3 H141477 10.258 6.848 2.801 -1.1423 -0.5056 -0.9265 28301TIP3 H241478 10.186 6.918 2.914 0.7557 0.5206 -0.3140 28302TIP3 OH241479 0.714 8.066 10.420 -0.0099 0.1945 0.2311 28302TIP3 H141480 0.641 8.129 10.413 0.9748 2.0288 4.0176 28302TIP3 H241481 0.671 7.982 10.434 -1.4341 0.9703 0.8365 28303TIP3 OH241482 7.907 7.599 2.583 0.4925 -0.2417 -0.3865 28303TIP3 H141483 7.877 7.618 2.672 2.1100 0.7999 -0.0089 28303TIP3 H241484 7.853 7.526 2.554 -1.9778 1.1364 0.4053 28304TIP3 OH241485 7.559 10.507 1.632 0.3819 0.3050 -0.7441 28304TIP3 H141486 7.596 10.453 1.562 3.2561 1.1291 0.0119 28304TIP3 H241487 7.562 10.451 1.709 -1.3768 -0.0822 -0.9098 28305TIP3 OH241488 9.850 8.658 2.608 0.2092 0.1790 0.1914 28305TIP3 H141489 9.897 8.576 2.590 -0.4848 -0.5489 1.5182 28305TIP3 H241490 9.757 8.632 2.608 0.0174 0.8155 1.3107 28306TIP3 OH241491 7.852 11.094 3.239 -0.0353 0.2218 0.1303 28306TIP3 H141492 7.809 11.133 3.163 0.7751 1.0390 0.0758 28306TIP3 H241493 7.839 11.000 3.228 0.5484 0.2902 -1.3136 28307TIP3 OH241494 6.532 0.051 9.303 0.0992 0.1160 -0.4338 28307TIP3 H141495 6.550 0.145 9.294 -1.5825 0.8041 2.2601 28307TIP3 H241496 6.618 0.011 9.310 0.8380 1.5228 -1.0414 28308TIP3 OH241497 9.823 3.589 10.092 0.3242 0.0261 -0.5330 28308TIP3 H141498 9.768 3.655 10.051 -0.6838 -0.3141 0.2187 28308TIP3 H241499 9.849 3.627 10.176 0.1985 -0.2999 -0.3416 28309TIP3 OH241500 6.880 7.368 1.367 0.2429 -0.2061 -0.1441 28309TIP3 H141501 6.936 7.400 1.438 -0.9209 -0.7564 1.0581 28309TIP3 H241502 6.865 7.445 1.312 1.4768 0.1402 -0.0247 28310TIP3 OH241503 4.158 10.940 11.849 0.4827 -0.2728 -0.1103 28310TIP3 H141504 4.177 10.888 11.770 0.5469 0.2791 -0.4595 28310TIP3 H241505 4.178 10.880 11.921 1.1701 -0.5280 -0.5014 28311TIP3 OH241506 3.626 8.140 9.680 0.6049 -0.0477 0.2229 28311TIP3 H141507 3.678 8.154 9.759 2.7797 -0.5307 -1.0403 28311TIP3 H241508 3.666 8.197 9.614 -1.3039 0.5200 -0.5227 28312TIP3 OH241509 10.238 3.971 1.539 0.1401 -0.4474 -0.0699 28312TIP3 H141510 10.252 4.031 1.465 0.9164 -0.4760 0.0448 28312TIP3 H241511 10.268 4.021 1.616 -0.9287 -0.3080 0.2768 28313TIP3 OH241512 4.360 3.242 -0.035 -1.1064 -0.0801 0.4486 28313TIP3 H141513 4.400 3.324 -0.005 0.7192 -0.3622 -1.0383 28313TIP3 H241514 4.330 3.200 0.045 -0.2291 1.1019 1.4494 28314TIP3 OH241515 3.757 0.465 2.800 0.3010 0.0217 0.0540 28314TIP3 H141516 3.728 0.376 2.784 1.4464 -0.0521 -1.9237 28314TIP3 H241517 3.838 0.456 2.849 1.5850 -0.1906 -1.9879 28315TIP3 OH241518 9.327 10.752 1.937 -0.4010 -0.0809 0.3985 28315TIP3 H141519 9.333 10.800 2.019 -1.0297 0.5449 0.0918 28315TIP3 H241520 9.233 10.741 1.922 -0.3076 0.1661 -0.4336 28316TIP3 OH241521 7.881 9.414 3.396 0.5311 -0.0171 0.0667 28316TIP3 H141522 7.897 9.320 3.386 -0.4534 -0.0946 -1.0588 28316TIP3 H241523 7.955 9.455 3.350 0.9249 -0.2400 0.4985 28317TIP3 OH241524 3.376 11.857 9.365 0.2359 0.6955 0.2261 28317TIP3 H141525 3.427 11.937 9.359 0.6126 0.3526 -2.0031 28317TIP3 H241526 3.335 11.847 9.279 -1.9431 -0.1518 1.2586 28318TIP3 OH241527 11.018 9.429 4.031 -0.1228 0.2476 0.1445 28318TIP3 H141528 10.959 9.354 4.046 -0.4942 0.7065 1.0344 28318TIP3 H241529 10.966 9.505 4.057 -0.7124 1.1370 -3.1704 28319TIP3 OH241530 10.520 10.436 12.113 -0.2669 0.0412 -0.1429 28319TIP3 H141531 10.586 10.486 12.162 0.0946 -0.2815 -0.2950 28319TIP3 H241532 10.486 10.498 12.048 -0.1472 0.2239 -0.0316 28320TIP3 OH241533 6.205 3.099 11.561 -0.5473 0.4928 0.3091 28320TIP3 H141534 6.152 3.148 11.498 -0.5512 0.9765 0.6803 28320TIP3 H241535 6.293 3.100 11.523 -0.1221 2.4643 1.2079 28321TIP3 OH241536 0.304 8.645 10.947 -0.4585 -0.0582 0.5236 28321TIP3 H141537 0.280 8.584 10.877 -0.5724 1.2809 -0.6756 28321TIP3 H241538 0.353 8.592 11.010 -0.3013 -1.3121 -0.6054 28322TIP3 OH241539 3.572 8.081 12.792 -0.0369 0.7646 0.4280 28322TIP3 H141540 3.616 8.136 12.857 -0.6908 1.9143 -0.0692 28322TIP3 H241541 3.562 7.996 12.835 -1.0895 1.6853 2.1238 28323TIP3 OH241542 3.638 7.117 2.017 -0.0518 0.4098 0.4826 28323TIP3 H141543 3.579 7.163 1.957 -0.2493 -1.4314 -0.8232 28323TIP3 H241544 3.722 7.117 1.972 0.5404 1.5247 1.5543 28324TIP3 OH241545 0.817 11.637 4.005 0.0122 0.0716 -0.9710 28324TIP3 H141546 0.847 11.701 3.942 3.8234 0.7420 1.2423 28324TIP3 H241547 0.761 11.687 4.066 1.1541 0.8299 -0.5178 28325TIP3 OH241548 2.174 8.189 12.523 -0.5359 1.0232 -0.3777 28325TIP3 H141549 2.193 8.278 12.493 0.1246 1.3753 0.9755 28325TIP3 H241550 2.121 8.201 12.602 -0.0543 0.2460 0.0804 28326TIP3 OH241551 6.010 3.663 1.593 0.4180 -0.1605 -0.4031 28326TIP3 H141552 6.070 3.619 1.532 -0.3309 -2.0681 0.1722 28326TIP3 H241553 5.924 3.655 1.552 0.4013 2.1031 -0.9682 28327TIP3 OH241554 10.783 10.185 10.476 0.0958 0.1988 0.2264 28327TIP3 H141555 10.795 10.178 10.381 -0.7233 0.1577 0.1189 28327TIP3 H241556 10.817 10.103 10.510 2.7417 1.1868 0.2361 28328TIP3 OH241557 9.105 8.393 10.916 0.1787 0.2159 0.0761 28328TIP3 H141558 9.011 8.387 10.934 0.4062 -2.3296 0.8468 28328TIP3 H241559 9.115 8.471 10.862 -2.1952 1.2690 1.0246 28329TIP3 OH241560 5.788 5.873 9.885 -0.3456 0.0053 0.0620 28329TIP3 H141561 5.755 5.835 9.803 2.5131 -0.4516 -1.0157 28329TIP3 H241562 5.783 5.802 9.949 -0.6737 -0.2900 -0.2891 28330TIP3 OH241563 6.152 0.300 3.122 0.1967 0.5155 -0.3944 28330TIP3 H141564 6.071 0.316 3.074 0.2776 -0.9390 -1.0681 28330TIP3 H241565 6.124 0.261 3.205 0.1944 -1.2929 -1.1803 28331TIP3 OH241566 7.408 9.407 1.144 -0.5065 0.2687 0.0261 28331TIP3 H141567 7.392 9.484 1.090 0.3663 0.3005 -0.2019 28331TIP3 H241568 7.365 9.426 1.227 -0.4331 0.9372 -0.0846 28332TIP3 OH241569 4.794 4.706 1.583 -0.0398 -0.1800 -0.3152 28332TIP3 H141570 4.812 4.711 1.489 -0.8371 0.1857 -0.4577 28332TIP3 H241571 4.708 4.748 1.593 -0.0787 -0.4495 0.5392 28333TIP3 OH241572 7.684 6.444 2.305 -0.2401 -0.1492 -0.4704 28333TIP3 H141573 7.765 6.448 2.254 0.6711 -3.0396 0.5509 28333TIP3 H241574 7.620 6.407 2.245 -0.6166 1.3042 -1.0066 28334TIP3 OH241575 8.153 9.024 1.616 0.0859 -0.4496 0.0747 28334TIP3 H141576 8.142 9.111 1.577 -0.5511 -0.5615 0.0025 28334TIP3 H241577 8.247 9.017 1.632 0.3217 -0.2351 -1.0802 28335TIP3 OH241578 6.693 6.173 1.964 0.1187 -0.6875 0.1605 28335TIP3 H141579 6.613 6.220 1.941 0.2953 -0.1336 0.6243 28335TIP3 H241580 6.717 6.209 2.050 0.0455 -1.9213 0.7238 28336TIP3 OH241581 7.919 7.528 12.399 -0.2295 0.4313 0.0730 28336TIP3 H141582 7.996 7.562 12.444 -1.4007 2.1336 0.9365 28336TIP3 H241583 7.850 7.529 12.466 -1.2668 0.0112 -0.9514 28337TIP3 OH241584 8.411 4.574 11.689 -0.2161 -0.5528 0.3910 28337TIP3 H141585 8.402 4.479 11.694 -1.4302 -0.5131 -0.5217 28337TIP3 H241586 8.397 4.604 11.779 0.7726 -1.2632 0.7986 28338TIP3 OH241587 10.903 8.168 3.503 -0.7573 0.5584 -1.0317 28338TIP3 H141588 10.865 8.168 3.591 -1.9189 -1.2566 -1.4921 28338TIP3 H241589 10.956 8.089 3.499 1.6983 2.0957 -1.0478 28339TIP3 OH241590 11.335 3.661 10.006 0.5113 -0.5023 -0.8789 28339TIP3 H141591 11.315 3.645 10.098 2.2104 -1.9027 -0.6767 28339TIP3 H241592 11.250 3.675 9.964 -0.2770 0.3363 0.9162 28340TIP3 OH241593 6.757 5.864 0.423 0.3413 0.5196 0.2103 28340TIP3 H141594 6.694 5.798 0.451 -0.6115 0.9375 -0.8713 28340TIP3 H241595 6.817 5.873 0.497 -0.1076 -0.8070 0.7627 28341TIP3 OH241596 11.283 5.210 2.834 -0.1751 0.0311 -0.5233 28341TIP3 H141597 11.190 5.229 2.822 -0.5462 -1.7021 -0.6813 28341TIP3 H241598 11.320 5.216 2.746 -0.0118 1.1822 -0.3973 28342TIP3 OH241599 0.642 4.254 11.186 0.0157 -0.3075 0.1131 28342TIP3 H141600 0.589 4.334 11.185 0.9367 0.3453 1.4834 28342TIP3 H241601 0.582 4.186 11.218 -0.3575 0.1343 0.3602 28343TIP3 OH241602 1.539 8.744 2.201 -0.6781 -0.7203 0.8053 28343TIP3 H141603 1.477 8.816 2.195 -2.4201 -2.2344 -0.6200 28343TIP3 H241604 1.510 8.692 2.276 -0.4210 -0.8218 0.8375 28344TIP3 OH241605 10.195 9.915 2.114 -0.1533 0.1151 -0.0257 28344TIP3 H141606 10.150 9.831 2.109 -1.3095 0.5210 2.1429 28344TIP3 H241607 10.144 9.974 2.058 0.4886 -0.5254 -1.3146 28345TIP3 OH241608 5.542 2.146 5.132 -0.0969 0.3466 -0.1721 28345TIP3 H141609 5.612 2.187 5.184 0.4352 0.3632 -0.8848 28345TIP3 H241610 5.582 2.066 5.097 -0.3393 0.5090 -0.8324 28346TIP3 OH241611 5.328 9.780 12.956 -0.0066 -0.2509 0.1622 28346TIP3 H141612 5.260 9.720 12.927 0.1237 0.4871 -1.8360 28346TIP3 H241613 5.357 9.824 12.876 1.2262 1.0928 1.2840 28347TIP3 OH241614 1.254 3.322 10.968 -0.1766 -0.5476 0.1412 28347TIP3 H141615 1.306 3.401 10.980 -0.8002 0.0195 -0.7000 28347TIP3 H241616 1.168 3.354 10.939 -1.4633 -1.3479 2.6782 28348TIP3 OH241617 6.086 8.231 1.794 0.1039 0.4283 -0.1025 28348TIP3 H141618 6.122 8.226 1.705 -1.1339 -1.0847 -0.5597 28348TIP3 H241619 6.152 8.280 1.843 3.3182 -2.8726 -0.6427 28349TIP3 OH241620 5.069 2.601 11.738 -0.5977 -0.5367 0.6062 28349TIP3 H141621 5.042 2.570 11.651 0.9847 -0.2578 -0.0246 28349TIP3 H241622 5.124 2.530 11.772 1.9338 0.8811 -0.2751 28350TIP3 OH241623 11.151 10.122 2.335 0.3947 -0.3637 -0.0081 28350TIP3 H141624 11.152 10.027 2.324 -0.5575 -0.1628 -2.7312 28350TIP3 H241625 11.238 10.150 2.308 -0.0770 -0.3515 -1.6690 28351TIP3 OH241626 10.130 1.550 5.106 0.7459 -0.1846 0.0590 28351TIP3 H141627 10.070 1.556 5.032 0.7054 -0.7053 0.0472 28351TIP3 H241628 10.140 1.641 5.136 -0.0833 -0.0956 0.0897 28352TIP3 OH241629 6.102 10.857 3.572 0.7365 -0.2092 0.2538 28352TIP3 H141630 6.023 10.805 3.587 2.0465 -2.1245 0.8622 28352TIP3 H241631 6.125 10.839 3.481 -1.3181 3.0537 -1.0879 28353TIP3 OH241632 9.871 6.181 1.312 -0.0251 -0.2804 0.4883 28353TIP3 H141633 9.913 6.097 1.330 -2.4215 -1.0661 3.1633 28353TIP3 H241634 9.913 6.242 1.373 0.0538 -0.0926 0.2479 28354TIP3 OH241635 10.105 9.033 1.160 -0.2174 -0.0373 0.0111 28354TIP3 H141636 10.106 9.124 1.191 -2.0340 -0.9731 3.2686 28354TIP3 H241637 10.197 9.009 1.153 0.2958 1.4767 1.0209 28355TIP3 OH241638 8.301 2.136 3.324 -0.5434 0.1296 0.2683 28355TIP3 H141639 8.329 2.217 3.280 -0.6453 -0.1436 -0.3103 28355TIP3 H241640 8.264 2.083 3.254 -1.7432 0.1415 0.8759 28356TIP3 OH241641 3.853 2.085 2.230 0.2343 -0.1615 -0.1284 28356TIP3 H141642 3.836 2.044 2.315 0.0155 -0.4917 -0.3290 28356TIP3 H241643 3.817 2.173 2.238 0.0507 -0.2518 0.0592 28357TIP3 OH241644 3.370 7.419 0.276 -0.4395 -0.1279 0.5449 28357TIP3 H141645 3.425 7.402 0.199 -1.2209 -1.8375 0.3355 28357TIP3 H241646 3.433 7.439 0.345 0.3195 0.4926 -0.2954 28358TIP3 OH241647 1.150 6.995 11.418 0.1452 -0.4348 0.5391 28358TIP3 H141648 1.225 7.055 11.424 -0.4038 0.1557 2.1021 28358TIP3 H241649 1.100 7.012 11.498 -2.3088 0.0477 -0.9867 28359TIP3 OH241650 2.858 0.897 9.564 -0.4727 0.0757 -0.0572 28359TIP3 H141651 2.824 0.818 9.521 -1.0471 0.3100 -0.0370 28359TIP3 H241652 2.938 0.868 9.607 0.6684 0.0136 -2.0573 28360TIP3 OH241653 9.436 2.139 10.441 -1.0369 -0.4736 0.1876 28360TIP3 H141654 9.477 2.073 10.385 0.4639 1.1306 -0.7152 28360TIP3 H241655 9.479 2.129 10.526 -0.1319 -0.0744 -0.2120 28361TIP3 OH241656 8.513 3.140 1.414 -0.1894 -0.0018 0.0560 28361TIP3 H141657 8.447 3.200 1.380 -1.5684 -2.2923 -1.5378 28361TIP3 H241658 8.538 3.086 1.339 2.7455 0.0502 0.8725 28362TIP3 OH241659 7.372 8.024 0.301 0.4361 -0.6205 -0.0567 28362TIP3 H141660 7.314 8.100 0.289 -2.2033 -2.6411 -0.9434 28362TIP3 H241661 7.359 7.999 0.393 2.7426 0.9973 0.7931 28363TIP3 OH241662 6.612 6.062 2.340 -0.2016 0.3553 -0.2591 28363TIP3 H141663 6.524 6.040 2.308 -1.2043 1.0129 1.8137 28363TIP3 H241664 6.608 6.156 2.356 0.4338 0.1775 1.0668 28364TIP3 OH241665 9.992 4.237 0.645 0.4050 -0.5997 0.2661 28364TIP3 H141666 9.914 4.274 0.603 -0.5418 -1.2723 1.3642 28364TIP3 H241667 10.051 4.216 0.572 0.0827 1.0547 -0.4977 28365TIP3 OH241668 7.414 10.425 0.138 0.3128 0.2604 -0.2244 28365TIP3 H141669 7.353 10.498 0.145 -1.8436 -1.0532 -3.1828 28365TIP3 H241670 7.493 10.463 0.100 -0.7619 1.1184 -1.7101 28366TIP3 OH241671 7.304 0.364 4.912 0.6556 -0.5503 0.3888 28366TIP3 H141672 7.324 0.393 5.000 1.2245 -0.7967 0.3423 28366TIP3 H241673 7.284 0.271 4.921 3.2049 -1.2091 -0.0767 28367TIP3 OH241674 5.919 9.068 0.879 -0.1124 0.3216 -0.0589 28367TIP3 H141675 5.930 9.162 0.895 2.3874 0.2911 -1.0514 28367TIP3 H241676 5.944 9.027 0.962 2.5737 0.4979 -0.6721 28368TIP3 OH241677 6.994 2.198 10.083 -0.7350 -0.3222 -0.3318 28368TIP3 H141678 6.921 2.233 10.032 -0.3484 1.9334 0.5761 28368TIP3 H241679 7.045 2.274 10.109 0.5611 -1.6302 1.1937 28369TIP3 OH241680 1.031 5.722 11.727 -0.3475 -0.4353 -0.3406 28369TIP3 H141681 1.027 5.801 11.780 1.4891 -0.6786 0.2541 28369TIP3 H241682 0.947 5.719 11.681 -0.8185 1.3506 0.3175 28370TIP3 OH241683 0.007 9.215 10.344 0.3832 0.1829 0.0365 28370TIP3 H141684 0.082 9.259 10.303 -0.2074 0.5661 -0.6521 28370TIP3 H241685 0.005 9.249 10.433 0.0829 1.3801 -0.4120 28371TIP3 OH241686 8.262 1.174 2.531 0.2811 0.2505 -0.5040 28371TIP3 H141687 8.230 1.178 2.441 0.3503 0.4024 -0.5225 28371TIP3 H241688 8.199 1.119 2.577 0.3839 -0.0328 -0.7033 28372TIP3 OH241689 10.250 5.877 9.226 -0.5421 0.1168 -0.0809 28372TIP3 H141690 10.241 5.878 9.322 1.2951 -0.0371 0.1229 28372TIP3 H241691 10.304 5.953 9.206 0.0803 -0.5202 -0.8850 28373TIP3 OH241692 10.537 7.321 1.753 0.1017 -0.7288 -0.4688 28373TIP3 H141693 10.558 7.413 1.742 1.1562 -0.7976 0.6984 28373TIP3 H241694 10.448 7.319 1.788 0.1499 -0.1454 -0.3147 28374TIP3 OH241695 7.336 0.553 2.234 -0.0082 0.2154 0.0668 28374TIP3 H141696 7.419 0.517 2.263 0.5716 -1.2538 -3.0743 28374TIP3 H241697 7.273 0.481 2.247 -0.0227 0.0429 -0.9090 28375TIP3 OH241698 6.405 10.253 0.700 -0.1378 -0.9589 -0.2884 28375TIP3 H141699 6.423 10.160 0.711 0.7357 -0.8191 -0.4617 28375TIP3 H241700 6.449 10.276 0.618 -1.8942 -0.7881 -1.2257 28376TIP3 OH241701 3.938 11.353 10.700 0.2734 -0.1043 0.1850 28376TIP3 H141702 3.900 11.322 10.783 1.4877 -2.3393 -0.0006 28376TIP3 H241703 4.024 11.387 10.725 2.3113 -4.1883 -0.3803 28377TIP3 OH241704 1.805 0.613 10.673 -0.2089 -0.5710 -0.1890 28377TIP3 H141705 1.798 0.607 10.768 2.1890 1.0601 0.1552 28377TIP3 H241706 1.726 0.659 10.646 -0.0590 0.5648 1.2254 28378TIP3 OH241707 3.930 1.444 3.691 -0.4518 0.0332 -0.0697 28378TIP3 H141708 3.876 1.385 3.638 -1.5348 0.1886 0.8205 28378TIP3 H241709 4.020 1.421 3.668 -0.8576 -1.4771 -0.2706 28379TIP3 OH241710 0.672 9.558 1.344 -0.5807 -0.1765 0.0897 28379TIP3 H141711 0.751 9.609 1.327 0.1386 -0.1368 3.0441 28379TIP3 H241712 0.635 9.598 1.423 -1.0767 -2.9753 1.3753 28380TIP3 OH241713 7.045 3.363 10.093 -0.2709 0.2457 -0.7453 28380TIP3 H141714 6.992 3.339 10.169 -0.7496 -0.5670 -1.3162 28380TIP3 H241715 7.134 3.365 10.126 -0.6049 1.1907 0.1323 28381TIP3 OH241716 9.503 2.712 2.279 0.1566 0.3898 -0.2684 28381TIP3 H141717 9.445 2.788 2.282 0.3588 0.5475 -0.3467 28381TIP3 H241718 9.515 2.694 2.186 -0.8300 -0.4619 -0.2431 28382TIP3 OH241719 6.747 10.399 3.811 0.3811 0.6486 0.2114 28382TIP3 H141720 6.781 10.392 3.901 1.8953 2.8942 -0.0945 28382TIP3 H241721 6.820 10.369 3.757 0.5694 2.0143 -0.3312 28383TIP3 OH241722 0.871 4.238 2.610 -0.1681 -0.3688 -0.5894 28383TIP3 H141723 0.892 4.328 2.586 -2.1859 -0.1374 -1.6888 28383TIP3 H241724 0.878 4.189 2.528 1.4648 -1.3673 0.1002 28384TIP3 OH241725 9.859 2.741 12.418 0.3549 0.2781 0.0741 28384TIP3 H141726 9.911 2.788 12.483 0.4388 -0.6911 0.7446 28384TIP3 H241727 9.775 2.728 12.461 0.9723 -1.9352 0.7737 28385TIP3 OH241728 4.268 1.407 10.987 0.5286 -0.0862 -0.0599 28385TIP3 H141729 4.249 1.492 10.947 -0.4201 -0.2365 0.0395 28385TIP3 H241730 4.189 1.355 10.970 1.2831 -1.1136 -0.5474 28386TIP3 OH241731 1.442 11.596 0.237 -0.1888 1.4493 -0.4864 28386TIP3 H141732 1.516 11.634 0.191 -2.4406 2.9237 -3.1869 28386TIP3 H241733 1.445 11.638 0.324 1.3232 2.5239 -1.0014 28387TIP3 OH241734 3.915 11.572 10.068 -0.3018 0.1024 -0.2132 28387TIP3 H141735 3.922 11.594 10.161 2.4995 -0.5034 -0.2185 28387TIP3 H241736 3.892 11.655 10.026 1.4020 1.1117 0.7272 28388TIP3 OH241737 8.615 4.769 2.154 -0.2631 -0.0188 0.4094 28388TIP3 H141738 8.625 4.685 2.109 -1.6888 -0.5945 1.1196 28388TIP3 H241739 8.630 4.834 2.085 1.0145 -0.8210 -0.1242 28389TIP3 OH241740 11.395 6.174 10.447 0.0632 0.3697 0.0287 28389TIP3 H141741 11.415 6.177 10.540 2.1354 -0.5031 -0.3476 28389TIP3 H241742 11.445 6.100 10.414 -0.5713 0.7075 -1.8002 28390TIP3 OH241743 4.814 1.016 3.919 -0.0706 0.1085 0.1553 28390TIP3 H141744 4.892 0.989 3.871 0.3502 1.1646 0.2034 28390TIP3 H241745 4.836 1.000 4.011 -0.4283 -0.8247 0.0868 28391TIP3 OH241746 9.207 5.120 2.620 -0.4600 -0.3309 -0.5058 28391TIP3 H141747 9.234 5.061 2.690 -2.7914 0.8355 1.4767 28391TIP3 H241748 9.122 5.087 2.591 -0.1055 -0.0589 -1.9808 28392TIP3 OH241749 0.629 3.638 3.398 0.0938 -0.2445 0.2313 28392TIP3 H141750 0.653 3.587 3.476 3.6276 0.7766 -0.0166 28392TIP3 H241751 0.676 3.595 3.326 0.6528 1.5167 -0.4966 28393TIP3 OH241752 9.059 3.203 2.369 -0.1514 -0.1235 -0.4111 28393TIP3 H141753 9.006 3.153 2.431 2.4506 -0.9572 1.3344 28393TIP3 H241754 9.078 3.141 2.299 -0.2386 -0.3166 -0.2656 28394TIP3 OH241755 4.854 6.690 9.494 -0.4168 -0.4604 0.2146 28394TIP3 H141756 4.859 6.663 9.585 0.3127 2.4753 1.1226 28394TIP3 H241757 4.933 6.654 9.454 -0.1920 -0.8470 0.9973 28395TIP3 OH241758 0.487 8.964 3.708 -0.2066 0.6065 0.3984 28395TIP3 H141759 0.481 8.950 3.802 0.4222 0.6985 0.4539 28395TIP3 H241760 0.475 9.059 3.697 0.9936 0.7834 0.5048 28396TIP3 OH241761 11.302 7.721 12.842 0.0481 -0.1666 -0.0735 28396TIP3 H141762 11.338 7.708 12.930 0.1506 -0.4928 -0.1608 28396TIP3 H241763 11.337 7.805 12.813 1.7609 -1.0215 -0.6445 28397TIP3 OH241764 5.133 3.524 3.300 -0.3273 0.7073 -0.1967 28397TIP3 H141765 5.087 3.607 3.315 1.2373 1.6510 -0.4117 28397TIP3 H241766 5.208 3.528 3.359 -0.1576 -0.5283 -0.3034 28398TIP3 OH241767 6.129 8.988 3.744 0.3162 0.1815 0.0712 28398TIP3 H141768 6.223 9.004 3.729 0.3013 0.0404 -0.1839 28398TIP3 H241769 6.126 8.949 3.831 0.2111 2.9241 1.3913 28399TIP3 OH241770 11.135 1.766 2.122 0.2062 0.9078 -0.0178 28399TIP3 H141771 11.102 1.745 2.209 1.5735 0.6692 0.4534 28399TIP3 H241772 11.195 1.695 2.100 1.7295 2.1785 -0.1212 28400TIP3 OH241773 10.261 2.173 11.210 0.0250 -0.3216 0.3406 28400TIP3 H141774 10.191 2.108 11.216 -0.3747 0.1830 1.2943 28400TIP3 H241775 10.322 2.150 11.280 0.3460 -0.2113 0.1003 28401TIP3 OH241776 7.894 4.250 0.546 -0.2908 -0.1873 0.3056 28401TIP3 H141777 7.896 4.331 0.598 -2.4622 -0.8232 1.5039 28401TIP3 H241778 7.983 4.216 0.552 -0.0294 0.6754 2.1990 28402TIP3 OH241779 4.842 0.408 0.858 -0.5033 0.5584 -0.0441 28402TIP3 H141780 4.757 0.374 0.828 -0.3231 -0.6690 0.7344 28402TIP3 H241781 4.840 0.395 0.953 1.2054 -1.1576 -0.1738 28403TIP3 OH241782 1.909 5.856 10.942 -0.5880 0.5252 -0.5916 28403TIP3 H141783 1.973 5.863 11.013 -0.6762 0.1620 -0.4711 28403TIP3 H241784 1.853 5.932 10.952 0.9418 1.8920 -1.8335 28404TIP3 OH241785 8.233 8.391 2.478 -0.0084 -0.2594 0.5525 28404TIP3 H141786 8.207 8.450 2.549 1.9709 -0.6592 1.6935 28404TIP3 H241787 8.272 8.449 2.413 1.4069 -0.1775 1.4161 28405TIP3 OH241788 4.013 3.285 0.111 -0.3556 -1.2734 0.2834 28405TIP3 H141789 3.959 3.217 0.150 -1.6244 -0.7397 -0.5031 28405TIP3 H241790 4.030 3.255 0.022 0.1584 -1.1523 0.3352 28406TIP3 OH241791 9.404 2.200 8.849 0.4756 -0.8268 0.8791 28406TIP3 H141792 9.486 2.216 8.895 0.7960 -0.0079 0.0540 28406TIP3 H241793 9.424 2.130 8.787 1.1181 0.7003 -0.7009 28407TIP3 OH241794 3.966 6.973 13.030 0.1721 0.3044 0.0065 28407TIP3 H141795 4.009 6.999 12.948 1.1919 -0.5217 0.2625 28407TIP3 H241796 4.016 6.898 13.061 -1.4647 -0.6939 0.3395 28408TIP3 OH241797 1.716 4.302 9.602 0.0297 -0.1118 0.3306 28408TIP3 H141798 1.638 4.341 9.562 1.7093 -0.9024 -4.3093 28408TIP3 H241799 1.697 4.208 9.605 0.9837 -0.4034 -1.5606 28409TIP3 OH241800 4.759 4.329 1.626 -0.0955 -0.8148 -0.6201 28409TIP3 H141801 4.722 4.275 1.695 -0.1297 1.1523 0.9943 28409TIP3 H241802 4.685 4.351 1.569 -0.0858 -2.3530 -1.2661 28410TIP3 OH241803 1.137 8.767 1.850 -0.7243 0.0349 -0.0344 28410TIP3 H141804 1.227 8.753 1.820 -0.4443 0.2320 0.6693 28410TIP3 H241805 1.131 8.862 1.861 -0.7438 -0.0425 0.7009 28411TIP3 OH241806 9.293 1.742 9.863 -0.1651 -0.0074 0.0734 28411TIP3 H141807 9.261 1.798 9.793 0.8568 0.5568 0.0322 28411TIP3 H241808 9.242 1.766 9.940 -0.4697 0.2186 -0.1991 28412TIP3 OH241809 0.518 5.227 0.132 0.3730 -0.4559 -0.4342 28412TIP3 H141810 0.597 5.181 0.163 1.0611 1.2606 0.4504 28412TIP3 H241811 0.552 5.303 0.084 -0.7578 -0.1282 -0.7341 28413TIP3 OH241812 0.493 2.748 3.396 0.4800 -0.5421 0.3054 28413TIP3 H141813 0.423 2.812 3.408 0.2026 -0.2711 -2.3458 28413TIP3 H241814 0.449 2.668 3.370 1.0348 -1.0446 0.8657 28414TIP3 OH241815 0.820 2.323 10.553 0.2105 0.3442 -0.2956 28414TIP3 H141816 0.768 2.342 10.631 1.5006 0.1352 0.6243 28414TIP3 H241817 0.767 2.260 10.504 -1.6047 2.0366 -0.6884 28415TIP3 OH241818 4.172 5.531 2.125 -0.0662 0.3722 -0.0463 28415TIP3 H141819 4.164 5.474 2.049 0.6330 -1.0358 0.8925 28415TIP3 H241820 4.256 5.574 2.114 1.6292 -2.2557 1.4159 28416TIP3 OH241821 9.089 10.723 11.920 0.0216 0.0291 0.5377 28416TIP3 H141822 9.153 10.756 11.857 -0.2750 -0.6304 -0.1059 28416TIP3 H241823 9.134 10.650 11.963 -0.6464 -1.1209 -0.6502 28417TIP3 OH241824 1.420 4.445 10.301 -0.0788 -0.1651 -0.3593 28417TIP3 H141825 1.408 4.527 10.350 -0.0289 0.1228 -0.8201 28417TIP3 H241826 1.515 4.434 10.296 -0.0220 0.8587 -2.0923 28418TIP3 OH241827 6.756 10.170 9.017 0.1059 0.3483 0.8628 28418TIP3 H141828 6.807 10.090 9.032 0.5882 0.6343 0.7674 28418TIP3 H241829 6.821 10.235 8.991 -0.5407 0.1490 -1.4966 28419TIP3 OH241830 10.169 1.754 0.200 -0.2395 -0.0980 0.3049 28419TIP3 H141831 10.195 1.664 0.178 -0.6516 -0.0976 -0.2134 28419TIP3 H241832 10.245 1.807 0.177 -0.0397 -0.3018 0.4951 28420TIP3 OH241833 9.762 10.521 12.124 -1.1791 -0.2718 0.1940 28420TIP3 H141834 9.717 10.529 12.039 -1.8060 -0.2167 0.5235 28420TIP3 H241835 9.787 10.429 12.129 -1.8046 -0.4437 0.2670 28421TIP3 OH241836 4.405 6.528 12.412 0.0657 0.1518 -0.5531 28421TIP3 H141837 4.462 6.579 12.468 0.4003 -1.6153 0.8035 28421TIP3 H241838 4.427 6.557 12.323 1.0363 1.4990 0.0893 28422TIP3 OH241839 2.415 3.503 10.212 0.1955 0.4532 -0.0454 28422TIP3 H141840 2.467 3.554 10.275 -0.2289 -0.0043 0.6983 28422TIP3 H241841 2.335 3.553 10.201 -0.0537 0.1586 0.3810 28423TIP3 OH241842 8.008 6.731 1.950 0.0147 -0.0323 0.4057 28423TIP3 H141843 7.921 6.752 1.916 -0.6127 -0.2154 1.8410 28423TIP3 H241844 8.066 6.740 1.874 -1.5233 -1.8357 -1.0990 28424TIP3 OH241845 3.855 8.927 8.592 -0.0378 0.4324 -0.0086 28424TIP3 H141846 3.937 8.973 8.612 1.1317 -1.8384 0.7684 28424TIP3 H241847 3.880 8.864 8.525 -1.1134 -0.3808 0.3432 28425TIP3 OH241848 5.752 7.973 10.947 0.7606 0.6081 -0.1189 28425TIP3 H141849 5.724 7.954 11.037 2.1784 0.9581 0.4445 28425TIP3 H241850 5.772 7.888 10.909 -0.5011 0.4038 -0.3518 28426TIP3 OH241851 4.532 10.831 12.694 0.7780 0.2739 -0.0122 28426TIP3 H141852 4.458 10.876 12.652 1.9929 0.7295 -1.7632 28426TIP3 H241853 4.604 10.893 12.691 1.9197 -1.0157 -0.5965 28427TIP3 OH241854 7.797 1.702 11.325 0.1769 -0.0085 -0.6821 28427TIP3 H141855 7.842 1.661 11.399 0.5274 1.5923 0.0396 28427TIP3 H241856 7.854 1.685 11.250 0.7709 -0.0715 -0.2273 28428TIP3 OH241857 0.569 1.086 1.874 0.2329 0.1047 -0.1709 28428TIP3 H141858 0.641 1.037 1.835 0.4516 -1.1343 1.6417 28428TIP3 H241859 0.609 1.131 1.949 -0.9582 -1.2838 1.3808 28429TIP3 OH241860 1.193 8.245 1.711 -0.3957 -0.0475 0.0946 28429TIP3 H141861 1.204 8.210 1.623 0.3530 0.0661 0.1387 28429TIP3 H241862 1.268 8.303 1.724 -1.0863 0.8160 0.3885 28430TIP3 OH241863 0.095 4.563 11.210 0.1849 -0.5316 -0.6224 28430TIP3 H141864 0.180 4.568 11.253 0.1690 -0.7111 -0.5710 28430TIP3 H241865 0.051 4.644 11.234 -0.3351 -1.1928 0.7630 28431TIP3 OH241866 1.105 6.325 1.677 -0.4606 0.1511 0.2992 28431TIP3 H141867 1.118 6.240 1.635 -0.8202 -0.7851 1.9875 28431TIP3 H241868 1.173 6.330 1.744 -0.4090 1.2287 0.1848 28432TIP3 OH241869 2.663 1.385 1.839 -0.1679 0.0342 -0.3131 28432TIP3 H141870 2.578 1.347 1.817 -0.5379 0.3939 0.4858 28432TIP3 H241871 2.711 1.386 1.755 -0.1553 -2.1026 -0.3827 28433TIP3 OH241872 5.445 1.852 9.720 0.2929 0.6899 -0.5599 28433TIP3 H141873 5.535 1.869 9.746 -0.0142 1.8360 -0.1638 28433TIP3 H241874 5.450 1.827 9.628 1.2745 -2.1039 0.1697 28434TIP3 OH241875 4.399 7.994 12.198 -0.0607 -0.2607 -0.1378 28434TIP3 H141876 4.419 8.068 12.255 0.3326 -0.7554 0.3749 28434TIP3 H241877 4.473 7.989 12.138 0.0258 -0.3699 -0.0250 28435TIP3 OH241878 9.963 11.528 10.462 -0.2848 -0.6675 -0.0521 28435TIP3 H141879 9.921 11.592 10.521 0.9171 1.0223 -0.9323 28435TIP3 H241880 9.914 11.535 10.381 0.7072 0.2423 -0.6088 28436TIP3 OH241881 6.422 4.771 11.710 -0.1964 0.0192 0.4652 28436TIP3 H141882 6.513 4.800 11.701 -0.6693 1.9417 1.4067 28436TIP3 H241883 6.415 4.697 11.650 1.4893 1.0021 -1.0563 28437TIP3 OH241884 11.335 0.502 3.664 -0.0872 -0.0995 -0.2808 28437TIP3 H141885 11.252 0.486 3.618 -0.0730 1.1130 -0.7614 28437TIP3 H241886 11.311 0.553 3.741 0.2527 0.6484 -0.6609 28438TIP3 OH241887 9.477 5.063 11.249 0.0884 0.0619 -0.0696 28438TIP3 H141888 9.413 5.003 11.288 -0.0386 -0.9724 -1.7675 28438TIP3 H241889 9.554 5.056 11.306 -1.1260 1.0383 1.7801 28439TIP3 OH241890 0.593 3.193 0.901 0.3627 0.7769 0.6814 28439TIP3 H141891 0.505 3.156 0.914 -0.0817 1.7874 0.7323 28439TIP3 H241892 0.642 3.164 0.978 0.3958 -0.6575 0.1436 28440TIP3 OH241893 9.698 6.358 12.930 -0.2317 0.9409 -0.4750 28440TIP3 H141894 9.654 6.359 13.015 0.2738 -1.3754 -0.1128 28440TIP3 H241895 9.647 6.419 12.876 -1.2275 1.6264 1.1439 28441TIP3 OH241896 6.036 0.038 11.809 -0.1754 0.5373 0.3300 28441TIP3 H141897 5.976 0.032 11.734 1.1005 1.3955 -0.8076 28441TIP3 H241898 5.984 0.080 11.877 -0.8591 1.3719 -0.6664 28442TIP3 OH241899 6.910 2.200 12.851 -0.2929 0.0890 0.1318 28442TIP3 H141900 6.929 2.294 12.844 -0.9469 0.1746 -0.6636 28442TIP3 H241901 6.973 2.158 12.792 -0.0081 0.0243 0.4788 28443TIP3 OH241902 4.671 7.822 10.145 0.2022 -0.0729 -0.2379 28443TIP3 H141903 4.743 7.874 10.109 0.4031 -0.0751 0.1592 28443TIP3 H241904 4.593 7.876 10.132 0.2946 -0.0129 -0.5463 28444TIP3 OH241905 8.682 0.086 4.512 -0.7746 0.0553 0.2572 28444TIP3 H141906 8.679 0.015 4.447 -1.8606 0.4887 -0.1896 28444TIP3 H241907 8.668 0.166 4.462 -2.1981 0.3527 1.0775 28445TIP3 OH241908 10.456 11.499 1.662 0.6010 0.6005 -0.4172 28445TIP3 H141909 10.498 11.577 1.697 -0.1270 0.3544 1.0794 28445TIP3 H241910 10.419 11.527 1.578 0.9227 1.6768 -0.2152 28446TIP3 OH241911 1.134 3.365 0.600 -0.3187 -0.4449 -0.1351 28446TIP3 H141912 1.163 3.430 0.665 -1.0305 0.0627 -0.3107 28446TIP3 H241913 1.203 3.299 0.600 1.0284 0.8958 -0.8094 28447TIP3 OH241914 2.343 0.102 9.546 -0.1410 0.2127 0.1915 28447TIP3 H141915 2.249 0.115 9.556 -0.4475 -0.7149 -1.1499 28447TIP3 H241916 2.380 0.120 9.633 -1.8552 -2.0499 1.4971 28448TIP3 OH241917 5.469 9.237 1.595 -0.7367 0.7175 0.4350 28448TIP3 H141918 5.428 9.199 1.517 1.4793 0.9060 -0.8896 28448TIP3 H241919 5.410 9.214 1.667 -2.3381 -0.3159 -1.1393 28449TIP3 OH241920 2.858 5.612 12.052 0.3440 -0.1746 0.2501 28449TIP3 H141921 2.810 5.637 11.973 2.3463 1.9817 -0.4260 28449TIP3 H241922 2.811 5.655 12.124 -1.0454 -1.5252 0.2098 28450TIP3 OH241923 2.677 6.820 8.753 -0.3252 0.2792 0.1887 28450TIP3 H141924 2.639 6.763 8.685 0.4375 -0.4930 0.3861 28450TIP3 H241925 2.770 6.826 8.729 0.0721 -0.4795 1.4843 28451TIP3 OH241926 8.900 10.941 9.983 -0.4337 0.5528 -0.1119 28451TIP3 H141927 8.977 10.970 10.032 1.1075 -1.2166 -1.3417 28451TIP3 H241928 8.875 10.858 10.023 -0.8432 0.4354 -0.5968 28452TIP3 OH241929 9.716 3.428 10.787 0.3565 -0.0162 -0.3112 28452TIP3 H141930 9.761 3.344 10.798 0.2717 -0.2419 -1.5746 28452TIP3 H241931 9.735 3.455 10.697 0.3096 1.2864 0.0424 28453TIP3 OH241932 3.462 4.580 12.514 -0.0425 -0.1217 0.8674 28453TIP3 H141933 3.551 4.553 12.535 -0.0655 -1.0100 -0.1302 28453TIP3 H241934 3.438 4.641 12.584 1.7682 1.0581 0.5312 28454TIP3 OH241935 11.651 6.289 1.855 0.0333 0.7400 0.3996 28454TIP3 H141936 11.663 6.195 1.872 -2.3906 0.4258 0.7463 28454TIP3 H241937 11.633 6.295 1.761 0.9692 0.9804 0.2243 28455TIP3 OH241938 10.801 11.643 11.919 -0.0400 -0.1719 -0.2169 28455TIP3 H141939 10.862 11.619 11.989 2.3015 1.9134 -1.3517 28455TIP3 H241940 10.723 11.674 11.964 -0.3067 -2.7891 1.3171 28456TIP3 OH241941 5.286 8.494 10.295 0.6912 0.2014 0.0958 28456TIP3 H141942 5.223 8.458 10.357 -0.1214 0.3503 -0.6335 28456TIP3 H241943 5.365 8.509 10.347 0.4658 -0.9496 0.7967 28457TIP3 OH241944 6.169 7.153 2.406 -0.0427 0.3627 0.1443 28457TIP3 H141945 6.257 7.189 2.416 -0.0033 0.2329 0.2673 28457TIP3 H241946 6.171 7.110 2.320 -0.0318 0.4859 0.0822 28458TIP3 OH241947 2.621 11.509 11.046 0.1161 -0.9354 -0.0969 28458TIP3 H141948 2.686 11.448 11.080 -0.9309 -1.7347 0.5069 28458TIP3 H241949 2.566 11.530 11.121 0.1222 0.3400 -0.4212 28459TIP3 OH241950 8.640 0.851 11.097 0.4742 -0.3632 0.1493 28459TIP3 H141951 8.573 0.899 11.145 1.4965 1.5647 -0.2556 28459TIP3 H241952 8.714 0.912 11.091 1.1043 -1.2430 -2.1498 28460TIP3 OH241953 2.941 3.935 12.909 -0.1272 -0.1572 0.1552 28460TIP3 H141954 3.032 3.914 12.931 0.2653 1.0817 -0.2057 28460TIP3 H241955 2.944 4.024 12.874 -1.6142 0.2513 0.9681 28461TIP3 OH241956 9.086 7.162 4.540 0.1072 -0.2022 -0.1049 28461TIP3 H141957 9.035 7.097 4.588 0.2820 -0.2535 0.0109 28461TIP3 H241958 9.167 7.171 4.590 0.6020 -0.8000 -0.7773 28462TIP3 OH241959 7.830 4.276 12.066 -0.1619 0.3568 0.5122 28462TIP3 H141960 7.909 4.300 12.113 0.6668 0.1399 -0.7117 28462TIP3 H241961 7.841 4.184 12.043 0.4560 0.9402 -1.8544 28463TIP3 OH241962 10.323 5.397 2.008 0.1004 -0.0928 -1.0349 28463TIP3 H141963 10.227 5.393 2.007 0.1041 -0.2391 -0.6414 28463TIP3 H241964 10.348 5.382 1.917 -0.2093 -1.0878 -0.9640 28464TIP3 OH241965 2.455 3.836 3.567 -0.1325 -0.4303 0.0463 28464TIP3 H141966 2.456 3.869 3.477 2.5425 0.9188 0.4622 28464TIP3 H241967 2.477 3.913 3.620 -4.8610 -0.3322 2.3196 28465TIP3 OH241968 3.795 0.608 12.074 0.2327 0.2590 0.4490 28465TIP3 H141969 3.828 0.539 12.016 -1.8055 1.7290 -2.7092 28465TIP3 H241970 3.706 0.580 12.094 0.4271 0.5141 1.7224 28466TIP3 OH241971 5.400 1.315 10.362 -0.0715 -0.1373 0.0322 28466TIP3 H141972 5.349 1.323 10.442 -1.2966 -0.7282 -0.6422 28466TIP3 H241973 5.436 1.226 10.365 -1.4953 -0.7834 -0.7963 28467TIP3 OH241974 9.997 6.277 10.172 -0.2983 -0.4743 -0.1817 28467TIP3 H141975 9.933 6.233 10.116 1.4731 -0.6641 -2.1772 28467TIP3 H241976 10.082 6.250 10.138 0.8750 1.5886 0.8846 28468TIP3 OH241977 2.171 1.942 9.011 0.1576 0.1631 -0.0306 28468TIP3 H141978 2.109 1.983 8.951 -1.5774 -1.1418 0.8173 28468TIP3 H241979 2.161 1.848 8.997 2.7653 -0.1313 -0.6290 28469TIP3 OH241980 11.363 9.916 0.036 -0.0274 -0.0394 0.2085 28469TIP3 H141981 11.268 9.901 0.032 -0.3995 2.0574 -0.1587 28469TIP3 H241982 11.385 9.902 0.128 -0.3982 -1.8739 0.0670 28470TIP3 OH241983 3.400 10.075 9.523 -0.3688 0.3070 -0.0802 28470TIP3 H141984 3.323 10.121 9.557 0.0684 -0.2432 1.7243 28470TIP3 H241985 3.445 10.142 9.470 -1.1120 1.1723 0.3436 28471TIP3 OH241986 10.310 4.339 2.461 -0.3408 0.1424 0.6793 28471TIP3 H141987 10.363 4.323 2.383 -0.1878 -1.6274 1.1110 28471TIP3 H241988 10.362 4.302 2.533 -0.6529 1.3981 1.5861 28472TIP3 OH241989 6.397 3.661 4.677 -0.1139 1.0188 -0.6394 28472TIP3 H141990 6.438 3.666 4.763 -0.1050 1.0622 -0.6458 28472TIP3 H241991 6.341 3.584 4.681 -0.9629 1.6478 -0.2318 28473TIP3 OH241992 1.325 2.612 9.204 0.3036 0.2494 0.5056 28473TIP3 H141993 1.410 2.584 9.238 -0.5880 -0.7267 2.0035 28473TIP3 H241994 1.323 2.576 9.115 1.7570 0.9914 0.1228 28474TIP3 OH241995 1.760 11.342 1.443 -0.1645 -0.0458 -0.1438 28474TIP3 H141996 1.830 11.324 1.506 -1.4844 0.1414 1.4662 28474TIP3 H241997 1.690 11.380 1.496 -1.2618 0.3378 -1.7943 28475TIP3 OH241998 0.027 9.170 0.219 -0.4913 0.2020 -0.3010 28475TIP3 H141999 -0.069 9.179 0.215 -0.5960 -0.1634 1.1274 28475TIP3 H242000 0.050 9.201 0.306 0.6548 -0.2019 -0.4555 28476TIP3 OH242001 2.826 2.348 11.385 -0.1188 -0.4107 0.0805 28476TIP3 H142002 2.759 2.369 11.321 -1.1260 -0.4052 1.0980 28476TIP3 H242003 2.828 2.423 11.444 0.2303 -0.7506 0.5136 28477TIP3 OH242004 11.373 10.834 2.922 -0.2281 -0.0041 -0.2254 28477TIP3 H142005 11.354 10.811 3.013 0.1908 -0.9752 -0.3779 28477TIP3 H242006 11.290 10.870 2.890 0.2936 2.8588 1.2645 28478TIP3 OH242007 9.654 0.578 0.206 -0.0974 0.1459 0.0522 28478TIP3 H142008 9.601 0.657 0.190 -0.1920 0.2541 0.8808 28478TIP3 H242009 9.721 0.581 0.137 -0.1553 0.8982 0.0105 28479TIP3 OH242010 4.125 2.908 8.377 -0.0600 0.0659 0.2645 28479TIP3 H142011 4.041 2.945 8.403 -0.3501 0.6046 -1.2897 28479TIP3 H242012 4.103 2.821 8.343 -0.0179 0.2482 -0.2404 28480TIP3 OH242013 6.822 6.137 9.890 -0.1545 -0.2311 -0.2570 28480TIP3 H142014 6.833 6.048 9.857 -2.5403 -0.9555 0.7346 28480TIP3 H242015 6.905 6.155 9.936 0.4468 -1.8501 -0.6349 28481TIP3 OH242016 8.073 1.852 12.559 0.4635 -0.2502 0.7876 28481TIP3 H142017 8.082 1.919 12.626 -0.2444 1.3897 -0.6922 28481TIP3 H242018 8.137 1.785 12.583 1.5918 1.2029 1.9902 28482TIP3 OH242019 10.509 8.966 11.837 0.0773 0.2672 0.0263 28482TIP3 H142020 10.534 8.950 11.746 -0.0192 -0.2703 0.0947 28482TIP3 H242021 10.491 9.060 11.840 1.0037 0.4690 -0.2819 28483TIP3 OH242022 1.303 0.071 0.689 0.1960 0.1207 0.6816 28483TIP3 H142023 1.354 0.148 0.666 -0.0166 0.1486 0.2914 28483TIP3 H242024 1.358 0.023 0.751 1.2882 -0.5452 -0.7388 28484TIP3 OH242025 0.944 9.857 0.512 -0.0935 -0.3717 -0.5335 28484TIP3 H142026 0.932 9.948 0.538 -2.2291 -1.0471 1.1588 28484TIP3 H242027 0.867 9.836 0.458 -0.6049 -1.6155 0.6023 28485TIP3 OH242028 9.554 6.260 10.719 -0.1528 -0.1443 -0.5679 28485TIP3 H142029 9.476 6.252 10.774 1.1001 0.6853 1.4204 28485TIP3 H242030 9.582 6.169 10.705 0.3113 -0.3675 1.4538 28486TIP3 OH242031 9.176 5.409 9.030 0.1658 0.1988 -0.6924 28486TIP3 H142032 9.228 5.375 8.958 0.9851 0.8093 -0.3984 28486TIP3 H242033 9.086 5.403 8.999 0.3918 -0.8740 -1.2088 28487TIP3 OH242034 8.112 10.141 12.207 0.2092 -0.1392 0.4386 28487TIP3 H142035 8.206 10.126 12.216 0.5285 -0.1746 -2.2661 28487TIP3 H242036 8.102 10.236 12.208 0.4212 -0.1043 -0.3451 28488TIP3 OH242037 8.994 8.135 10.824 -0.4445 0.2368 -0.2433 28488TIP3 H142038 8.941 8.118 10.902 -1.0167 0.7604 -0.5080 28488TIP3 H242039 9.003 8.049 10.782 -2.6500 0.3607 -1.1547 28489TIP3 OH242040 0.733 4.567 2.390 0.0420 0.3600 -0.3082 28489TIP3 H142041 0.645 4.596 2.366 0.4873 0.7295 -1.5522 28489TIP3 H242042 0.718 4.491 2.447 -1.1097 2.0632 1.7933 28490TIP3 OH242043 3.559 0.240 10.607 0.1100 -0.0852 -0.3567 28490TIP3 H142044 3.648 0.241 10.642 -0.1705 2.0791 0.4587 28490TIP3 H242045 3.562 0.176 10.536 2.1476 -0.5069 0.0500 28491TIP3 OH242046 3.518 10.133 11.859 0.0277 0.1426 -0.4302 28491TIP3 H142047 3.536 10.164 11.948 -1.3628 0.9936 -0.4099 28491TIP3 H242048 3.579 10.182 11.804 0.4259 0.1239 -0.0154 28492TIP3 OH242049 11.522 8.510 11.208 -0.5466 -0.3661 -0.4785 28492TIP3 H142050 11.477 8.553 11.135 -0.5351 0.7005 0.1241 28492TIP3 H242051 11.546 8.582 11.267 -0.7002 -1.2228 0.6526 28493TIP3 OH242052 9.035 9.588 12.163 -0.1452 0.3272 0.0582 28493TIP3 H142053 9.023 9.599 12.069 -0.5350 1.5820 0.2336 28493TIP3 H242054 8.978 9.655 12.203 1.4440 1.1147 1.1242 28494TIP3 OH242055 2.225 1.403 12.100 -0.7001 0.2597 0.5139 28494TIP3 H142056 2.320 1.415 12.101 -0.6508 -0.1335 0.4376 28494TIP3 H242057 2.191 1.489 12.075 -0.3347 0.2165 -0.1582 28495TIP3 OH242058 8.026 5.241 2.359 0.5011 0.3616 -0.7202 28495TIP3 H142059 8.072 5.242 2.275 -1.9696 2.0392 -2.2008 28495TIP3 H242060 8.089 5.277 2.421 2.0228 0.1492 -2.0593 28496TIP3 OH242061 9.977 11.272 3.311 -0.1475 -0.6605 -0.1752 28496TIP3 H142062 9.891 11.259 3.272 -0.0157 -0.3219 -0.5928 28496TIP3 H242063 9.963 11.261 3.405 -0.5590 -1.0370 -0.2800 28497TIP3 OH242064 10.137 0.952 10.614 -0.6275 -0.5043 0.0485 28497TIP3 H142065 10.136 0.894 10.690 -0.1504 -0.5430 0.0315 28497TIP3 H242066 10.213 0.923 10.564 -2.5538 -2.4376 -1.9710 28498TIP3 OH242067 7.243 0.138 8.222 -0.2555 0.6787 -0.2277 28498TIP3 H142068 7.188 0.062 8.203 -0.7106 0.4788 1.7624 28498TIP3 H242069 7.333 0.105 8.215 -0.4416 -0.4652 1.9743 28499TIP3 OH242070 6.733 0.854 4.129 0.2688 -0.0411 -0.4752 28499TIP3 H142071 6.811 0.799 4.134 0.8400 0.7857 -0.2400 28499TIP3 H242072 6.731 0.902 4.211 0.3299 1.0260 -1.0791 28500TIP3 OH242073 4.035 6.899 0.979 0.4175 0.3670 -0.1449 28500TIP3 H142074 4.090 6.855 1.043 2.8268 1.0298 -1.6150 28500TIP3 H242075 3.971 6.948 1.031 1.6540 0.0972 1.7029 28501TIP3 OH242076 5.058 0.714 10.221 0.0553 -0.6551 0.2077 28501TIP3 H142077 5.131 0.764 10.258 0.4571 -0.1618 -1.1887 28501TIP3 H242078 5.013 0.678 10.297 1.6488 -0.8361 1.1155 28502TIP3 OH242079 4.558 9.180 1.046 -0.3739 0.1353 0.2615 28502TIP3 H142080 4.496 9.188 1.119 -3.3354 0.3860 -2.1185 28502TIP3 H242081 4.566 9.086 1.031 0.9224 0.0386 1.3718 28503TIP3 OH242082 6.818 3.555 8.278 -0.1901 -0.2452 -0.2872 28503TIP3 H142083 6.833 3.465 8.249 -0.9447 -0.6366 0.4920 28503TIP3 H242084 6.723 3.561 8.291 0.1460 -0.5732 3.4259 28504TIP3 OH242085 8.171 3.626 1.151 1.2593 -0.5804 0.0136 28504TIP3 H142086 8.214 3.592 1.072 -0.5138 -3.0507 0.0013 28504TIP3 H242087 8.241 3.673 1.197 2.7051 -0.2682 -2.2951 28505TIP3 OH242088 1.562 2.565 3.294 0.7163 0.0466 -0.2739 28505TIP3 H142089 1.490 2.544 3.235 -0.7815 0.6487 1.2318 28505TIP3 H242090 1.637 2.580 3.237 -0.7583 1.0908 -2.0476 28506TIP3 OH242091 8.432 6.891 9.511 0.3324 0.6356 -0.6926 28506TIP3 H142092 8.483 6.903 9.431 -0.0669 -0.1984 -1.0887 28506TIP3 H242093 8.395 6.803 9.502 -0.7469 1.0217 -0.1799 28507TIP3 OH242094 1.644 7.460 9.261 -0.0961 0.0457 0.1291 28507TIP3 H142095 1.663 7.541 9.308 -0.9312 1.0876 -1.2448 28507TIP3 H242096 1.582 7.486 9.192 1.7750 -1.1826 -2.1771 28508TIP3 OH242097 9.998 6.352 1.006 0.4916 0.0350 -0.0238 28508TIP3 H142098 9.986 6.316 0.918 -0.0435 -0.8905 0.4091 28508TIP3 H242099 10.019 6.444 0.992 0.9109 -0.2153 -1.1375 28509TIP3 OH242100 11.453 10.790 9.105 -0.8400 -0.0648 0.2027 28509TIP3 H142101 11.361 10.803 9.080 -0.8523 -1.5134 -0.6326 28509TIP3 H242102 11.486 10.878 9.124 -1.9395 0.6705 -1.1098 28510TIP3 OH242103 1.357 7.365 10.310 -1.4825 0.7092 0.0563 28510TIP3 H142104 1.289 7.432 10.316 -2.3633 -0.2243 0.7926 28510TIP3 H242105 1.310 7.282 10.313 -0.2863 0.0237 1.0100 28511TIP3 OH242106 7.029 3.366 11.741 -0.2613 -0.1881 -0.0246 28511TIP3 H142107 7.117 3.331 11.728 -0.0183 0.6650 -0.8233 28511TIP3 H242108 7.004 3.337 11.828 1.3958 0.7469 0.8063 28512TIP3 OH242109 3.722 10.784 2.252 -0.2731 0.0907 0.2917 28512TIP3 H142110 3.646 10.739 2.291 -2.1982 2.4205 -0.5455 28512TIP3 H242111 3.729 10.747 2.164 0.4613 -1.0670 0.8049 28513TIP3 OH242112 7.162 2.992 12.637 0.4922 -0.0286 0.6408 28513TIP3 H142113 7.233 3.051 12.660 0.2117 0.3127 0.6269 28513TIP3 H242114 7.106 2.990 12.714 0.0208 0.4311 0.3089 28514TIP3 OH242115 8.341 6.844 10.947 0.3812 -0.1665 0.1224 28514TIP3 H142116 8.383 6.760 10.929 -2.0643 -1.7095 1.0705 28514TIP3 H242117 8.380 6.872 11.030 -0.1040 -1.3394 0.7696 28515TIP3 OH242118 8.196 11.109 12.300 -0.1040 -0.0959 0.2770 28515TIP3 H142119 8.262 11.043 12.321 1.9218 2.1230 1.3325 28515TIP3 H242120 8.246 11.189 12.282 -2.4677 1.4907 0.2698 28516TIP3 OH242121 1.962 3.503 10.362 0.0653 0.4612 -0.2234 28516TIP3 H142122 1.955 3.459 10.277 -1.6270 2.0063 -0.9652 28516TIP3 H242123 1.879 3.551 10.370 0.7587 1.4152 1.6988 28517TIP3 OH242124 11.595 8.426 9.478 -0.2092 -0.6209 0.1042 28517TIP3 H142125 11.649 8.356 9.515 1.2514 0.7504 0.6964 28517TIP3 H242126 11.538 8.452 9.550 1.0095 0.4555 0.7375 28518TIP3 OH242127 4.145 0.354 4.785 -0.2551 0.0971 -0.1871 28518TIP3 H142128 4.106 0.329 4.701 1.0107 1.2777 -1.1827 28518TIP3 H242129 4.161 0.271 4.830 -0.1222 -0.6237 -1.5187 28519TIP3 OH242130 11.854 0.179 2.506 0.0010 -0.1406 0.3441 28519TIP3 H142131 11.823 0.257 2.553 2.2879 0.0399 1.7221 28519TIP3 H242132 11.806 0.107 2.546 1.3518 0.0952 2.5663 28520TIP3 OH242133 7.891 8.277 4.927 0.7579 0.0302 -0.7244 28520TIP3 H142134 7.837 8.206 4.962 0.7657 0.4562 0.1783 28520TIP3 H242135 7.837 8.356 4.937 1.3723 0.3982 -0.1902 28521TIP3 OH242136 2.478 10.110 10.762 -0.6399 -0.0506 -0.1540 28521TIP3 H142137 2.388 10.076 10.768 -0.1870 -1.1246 1.1729 28521TIP3 H242138 2.532 10.032 10.754 0.2124 0.5607 -0.4083 28522TIP3 OH242139 9.628 2.999 2.375 -0.1247 -0.2530 -0.1833 28522TIP3 H142140 9.668 3.062 2.316 -0.6859 1.2906 1.0107 28522TIP3 H242141 9.544 2.976 2.334 0.0035 -0.0925 -0.5359 28523TIP3 OH242142 5.051 6.392 9.942 0.3805 0.2425 0.0308 28523TIP3 H142143 5.126 6.367 9.888 -0.7029 -2.2131 -0.4557 28523TIP3 H242144 5.088 6.403 10.030 1.1713 -2.3516 0.1077 28524TIP3 OH242145 5.832 5.012 1.175 0.5707 0.5242 -0.1398 28524TIP3 H142146 5.914 5.055 1.198 0.2471 0.4395 1.2848 28524TIP3 H242147 5.825 4.939 1.236 0.2315 -0.4708 -1.3383 28525TIP3 OH242148 0.160 6.998 2.598 -0.2631 -0.2376 -0.0082 28525TIP3 H142149 0.072 7.001 2.560 0.1514 -0.4640 -1.0323 28525TIP3 H242150 0.190 7.089 2.595 -0.8347 0.0229 1.3146 28526TIP3 OH242151 0.439 7.724 0.602 0.0438 -0.3767 -0.2965 28526TIP3 H142152 0.407 7.636 0.581 -1.6233 -0.0578 0.7045 28526TIP3 H242153 0.364 7.781 0.586 0.5498 0.6317 0.7821 28527TIP3 OH242154 3.656 11.110 12.419 -0.0561 0.3840 -0.1020 28527TIP3 H142155 3.654 11.047 12.347 -1.8610 -0.2175 0.4038 28527TIP3 H242156 3.659 11.056 12.498 -1.8692 0.8738 0.3488 28528TIP3 OH242157 1.447 9.552 2.535 -0.0480 -0.4553 0.6019 28528TIP3 H142158 1.496 9.492 2.478 1.6119 -0.2598 1.7230 28528TIP3 H242159 1.457 9.638 2.494 -0.0615 -0.5232 0.4554 28529TIP3 OH242160 8.639 9.096 3.268 0.4996 -0.1724 0.4500 28529TIP3 H142161 8.612 9.069 3.356 1.9213 -1.5307 0.5287 28529TIP3 H242162 8.564 9.079 3.212 -0.3283 0.4510 1.3517 28530TIP3 OH242163 6.372 9.294 2.246 -0.1466 0.1131 -0.5365 28530TIP3 H142164 6.357 9.227 2.180 0.5206 -0.8608 0.2755 28530TIP3 H242165 6.437 9.257 2.305 -1.5251 0.4734 1.3392 28531TIP3 OH242166 7.071 9.592 0.360 -0.0294 -0.1276 0.3670 28531TIP3 H142167 6.993 9.645 0.374 -0.9634 -0.9565 -1.4256 28531TIP3 H242168 7.059 9.516 0.417 -0.9652 -0.6655 -0.5218 28532TIP3 OH242169 0.329 10.010 5.246 0.1450 -0.2795 -0.2589 28532TIP3 H142170 0.409 9.991 5.198 0.3385 0.1160 -0.0972 28532TIP3 H242171 0.260 9.966 5.196 0.5431 -1.1931 -0.0252 28533TIP3 OH242172 2.421 6.382 9.336 -0.0892 -0.6572 -0.5219 28533TIP3 H142173 2.358 6.449 9.308 0.0252 0.1750 1.1203 28533TIP3 H242174 2.376 6.332 9.403 1.5036 1.1043 2.0283 28534TIP3 OH242175 6.114 7.491 2.317 0.6469 -0.1053 -0.7773 28534TIP3 H142176 6.143 7.401 2.298 -0.0435 -0.7418 0.9511 28534TIP3 H242177 6.162 7.514 2.397 1.4857 1.4411 -1.6716 28535TIP3 OH242178 5.425 10.479 11.895 -0.0832 0.4403 0.2911 28535TIP3 H142179 5.487 10.511 11.830 0.7380 1.5819 1.5912 28535TIP3 H242180 5.457 10.391 11.917 0.3003 0.5032 0.0022 28536TIP3 OH242181 0.580 7.489 3.125 -0.2075 -0.3357 0.1603 28536TIP3 H142182 0.662 7.468 3.169 0.1512 -0.3326 -0.4884 28536TIP3 H242183 0.523 7.414 3.143 -0.4364 0.1325 1.4894 28537TIP3 OH242184 7.992 10.613 11.012 0.0049 -0.3481 0.1279 28537TIP3 H142185 8.078 10.650 10.990 -0.2015 0.6792 0.9587 28537TIP3 H242186 7.934 10.643 10.942 -0.0787 0.6407 0.5936 28538TIP3 OH242187 2.368 11.614 8.745 -0.2464 -0.1471 -0.3314 28538TIP3 H142188 2.307 11.571 8.804 0.3841 -0.8040 -0.1423 28538TIP3 H242189 2.380 11.702 8.782 -1.1529 0.0315 -0.4411 28539TIP3 OH242190 9.355 2.405 10.462 0.8792 0.0160 0.4663 28539TIP3 H142191 9.342 2.312 10.440 0.4894 -0.1008 1.1818 28539TIP3 H242192 9.436 2.406 10.513 1.4385 0.2069 -0.4103 28540TIP3 OH242193 2.067 11.555 10.059 0.3302 0.3050 -0.4741 28540TIP3 H142194 2.008 11.628 10.040 1.3918 1.0774 -0.9140 28540TIP3 H242195 2.011 11.487 10.097 -0.7864 1.1019 -0.6685 28541TIP3 OH242196 7.928 10.425 9.591 0.3857 0.2944 0.4137 28541TIP3 H142197 7.999 10.400 9.650 -0.4012 -1.2478 0.7592 28541TIP3 H242198 7.870 10.479 9.644 0.8992 0.9141 0.3496 28542TIP3 OH242199 0.290 8.932 9.623 0.7961 -0.5264 0.3110 28542TIP3 H142200 0.345 8.889 9.557 -0.9610 0.5938 -2.0482 28542TIP3 H242201 0.334 8.915 9.706 3.1945 -1.9573 -1.1335 28543TIP3 OH242202 6.330 2.175 10.006 0.5171 0.0750 0.0635 28543TIP3 H142203 6.412 2.164 10.053 1.8281 -0.8954 -2.2660 28543TIP3 H242204 6.312 2.089 9.968 0.2514 1.0380 -2.1753 28544TIP3 OH242205 4.773 0.675 4.310 -0.0391 0.3055 0.1098 28544TIP3 H142206 4.796 0.593 4.354 -3.7149 -0.7863 0.2745 28544TIP3 H242207 4.824 0.742 4.357 2.6143 -1.6996 0.3592 28545TIP3 OH242208 10.211 7.135 0.795 0.8787 -0.0063 0.0121 28545TIP3 H142209 10.202 7.081 0.873 0.1564 0.1572 0.0449 28545TIP3 H242210 10.128 7.183 0.788 1.0405 0.1893 -0.6969 28546TIP3 OH242211 7.587 2.763 8.456 0.2132 -0.4144 0.2840 28546TIP3 H142212 7.608 2.687 8.402 1.2847 -0.2261 0.4135 28546TIP3 H242213 7.501 2.743 8.494 -0.5754 -0.5233 -1.4925 28547TIP3 OH242214 11.225 2.021 2.166 0.7087 -0.8989 -0.1869 28547TIP3 H142215 11.249 2.037 2.257 -0.2639 -0.2989 -0.0227 28547TIP3 H242216 11.180 1.936 2.168 -0.5402 -0.2455 0.1311 28548TIP3 OH242217 8.636 9.388 10.479 0.0600 0.0455 0.1603 28548TIP3 H142218 8.683 9.455 10.430 -0.9200 1.5374 1.1563 28548TIP3 H242219 8.694 9.366 10.552 0.1051 0.2854 0.1953 28549TIP3 OH242220 4.078 8.743 1.643 -0.8427 -0.6311 0.7616 28549TIP3 H142221 4.067 8.795 1.722 -3.4839 -0.0577 0.1000 28549TIP3 H242222 4.173 8.743 1.627 -0.4556 1.0279 2.7096 28550TIP3 OH242223 1.639 2.646 10.633 -0.2736 -0.4360 0.0500 28550TIP3 H142224 1.557 2.688 10.607 -1.0844 -1.2144 1.2893 28550TIP3 H242225 1.707 2.708 10.605 -1.3978 1.5530 1.5016 28551TIP3 OH242226 6.076 2.157 12.201 0.5276 0.7069 -0.4212 28551TIP3 H142227 6.007 2.214 12.234 -0.3132 -0.2781 -0.4261 28551TIP3 H242228 6.090 2.188 12.111 -1.1242 -0.1272 -1.0183 28552TIP3 OH242229 3.078 8.552 0.284 0.3340 -0.5567 0.0506 28552TIP3 H142230 3.125 8.603 0.218 -0.0651 -1.6084 -1.0842 28552TIP3 H242231 3.100 8.594 0.367 0.5094 1.0756 -0.7735 28553TIP3 OH242232 6.436 11.567 12.205 0.0100 -0.2933 0.0714 28553TIP3 H142233 6.408 11.499 12.143 0.0525 0.9472 -1.3578 28553TIP3 H242234 6.531 11.555 12.211 0.2954 0.7891 -1.6657 28554TIP3 OH242235 3.673 9.820 10.083 -0.5636 -0.2120 -0.1592 28554TIP3 H142236 3.743 9.877 10.052 0.1208 -0.7800 0.3094 28554TIP3 H242237 3.593 9.857 10.046 0.1485 -0.5225 -2.1436 28555TIP3 OH242238 10.463 10.987 11.710 0.4297 0.1770 -0.0785 28555TIP3 H142239 10.482 11.024 11.624 -1.1991 0.9009 -0.1610 28555TIP3 H242240 10.369 10.970 11.710 0.7201 -1.7128 0.8630 28556TIP3 OH242241 8.727 11.689 3.844 -0.0910 -0.8792 0.0073 28556TIP3 H142242 8.726 11.685 3.748 -1.6570 -0.1784 -0.0391 28556TIP3 H242243 8.637 11.715 3.868 0.7879 1.0068 1.5511 28557TIP3 OH242244 7.764 10.052 0.209 -0.0992 -0.5018 0.4573 28557TIP3 H142245 7.748 10.146 0.222 -1.0175 -0.5992 0.0759 28557TIP3 H242246 7.859 10.043 0.217 0.0499 0.5435 -0.0102 28558TIP3 OH242247 11.210 1.742 12.535 -0.4913 -0.1127 -0.0906 28558TIP3 H142248 11.129 1.708 12.575 -0.0848 -2.6313 -1.2389 28558TIP3 H242249 11.180 1.794 12.461 -1.1110 0.7862 0.7738 28559TIP3 OH242250 9.514 7.875 3.154 -0.2642 0.0725 0.0291 28559TIP3 H142251 9.496 7.782 3.139 -1.1743 0.4258 -1.2214 28559TIP3 H242252 9.608 7.878 3.175 0.4278 -0.8918 -2.5144 28560TIP3 OH242253 0.822 9.571 4.887 -0.2641 0.6315 0.6335 28560TIP3 H142254 0.761 9.516 4.936 1.0764 -1.1481 0.3862 28560TIP3 H242255 0.889 9.511 4.856 1.8207 2.5575 1.1725 28561TIP3 OH242256 2.984 4.843 11.624 -0.3104 -0.0819 -0.4717 28561TIP3 H142257 2.927 4.880 11.691 -1.0366 -0.1501 -1.0306 28561TIP3 H242258 3.042 4.915 11.599 0.8055 -0.4002 1.0884 28562TIP3 OH242259 7.268 4.835 2.864 0.1878 -0.4696 -0.2419 28562TIP3 H142260 7.238 4.839 2.773 -1.7223 0.8600 0.3829 28562TIP3 H242261 7.216 4.765 2.903 -1.3233 1.0095 0.5387 28563TIP3 OH242262 5.517 1.488 3.379 0.1305 0.2769 0.5840 28563TIP3 H142263 5.585 1.427 3.407 0.2158 0.6765 1.2834 28563TIP3 H242264 5.440 1.434 3.364 0.0988 0.0374 1.5731 28564TIP3 OH242265 4.558 9.422 12.428 -0.1380 0.0329 0.0101 28564TIP3 H142266 4.593 9.455 12.512 -0.8939 -0.0308 0.3516 28564TIP3 H242267 4.583 9.489 12.365 1.3931 -0.4337 0.0775 28565TIP3 OH242268 0.830 0.532 3.510 -0.0871 0.3079 0.5092 28565TIP3 H142269 0.911 0.522 3.459 -0.3148 0.7674 0.0422 28565TIP3 H242270 0.854 0.592 3.581 -0.0908 0.6711 0.2038 28566TIP3 OH242271 1.372 8.883 8.088 0.1724 -0.2234 -0.0045 28566TIP3 H142272 1.460 8.899 8.122 -0.3492 -1.6253 2.1705 28566TIP3 H242273 1.362 8.788 8.089 -1.1553 -0.1206 -0.8314 28567TIP3 OH242274 7.672 5.762 2.719 0.2958 -0.1688 -0.2165 28567TIP3 H142275 7.659 5.849 2.681 0.5910 0.2326 0.5629 28567TIP3 H242276 7.696 5.706 2.645 0.4254 0.4863 -0.6775 28568TIP3 OH242277 2.295 10.094 1.152 0.4028 -0.0930 -0.3267 28568TIP3 H142278 2.258 10.158 1.091 0.2062 0.5113 0.4019 28568TIP3 H242279 2.373 10.137 1.188 -1.3058 1.0511 2.3817 28569TIP3 OH242280 8.647 11.105 9.568 0.4852 -0.2739 0.5645 28569TIP3 H142281 8.686 11.065 9.646 0.3860 -0.0400 0.7317 28569TIP3 H242282 8.615 11.190 9.597 -0.5761 -0.6502 0.5392 28570TIP3 OH242283 7.633 9.464 12.223 0.4685 0.4482 0.6270 28570TIP3 H142284 7.575 9.393 12.250 0.9218 -0.0375 0.3407 28570TIP3 H242285 7.666 9.436 12.138 -2.5358 2.8500 -1.5746 28571TIP3 OH242286 6.150 1.797 10.448 -0.3828 -0.6014 0.5971 28571TIP3 H142287 6.221 1.783 10.386 -1.2888 -0.6332 -0.4478 28571TIP3 H242288 6.074 1.820 10.394 -0.6658 1.5760 1.7938 28572TIP3 OH242289 7.976 8.035 1.256 -0.0851 0.6804 -0.0700 28572TIP3 H142290 8.063 8.072 1.243 -0.3779 1.6554 0.6914 28572TIP3 H242291 7.990 7.961 1.315 0.2128 0.9301 0.1740 28573TIP3 OH242292 3.885 4.680 11.295 -0.0803 0.2039 -0.0611 28573TIP3 H142293 3.890 4.775 11.285 -0.8095 0.2845 0.2322 28573TIP3 H242294 3.833 4.651 11.220 0.5002 -0.0130 -0.3787 28574TIP3 OH242295 7.315 0.722 11.766 -0.1051 0.0846 -0.3271 28574TIP3 H142296 7.310 0.814 11.740 -1.0482 -0.0567 -0.7026 28574TIP3 H242297 7.239 0.682 11.724 -0.2696 -0.6581 0.6504 28575TIP3 OH242298 2.122 2.529 10.281 0.3043 0.0118 -0.2363 28575TIP3 H142299 2.090 2.480 10.205 2.4998 -2.1908 0.1210 28575TIP3 H242300 2.192 2.584 10.246 -0.8895 1.5520 -0.3017 28576TIP3 OH242301 3.921 8.512 12.851 -0.2273 0.1717 -0.0086 28576TIP3 H142302 3.981 8.438 12.862 -0.4452 0.0017 0.0374 28576TIP3 H242303 3.854 8.481 12.790 0.7267 0.9680 -1.5351 28577TIP3 OH242304 2.964 5.985 8.896 -0.0298 -0.1641 -0.3074 28577TIP3 H142305 2.906 6.018 8.964 1.2151 1.5067 0.0018 28577TIP3 H242306 2.909 5.981 8.817 -1.1555 -0.9511 0.4851 28578TIP3 OH242307 8.527 11.713 2.125 -0.0136 0.2360 -0.3313 28578TIP3 H142308 8.578 11.721 2.044 1.3044 1.6540 0.5766 28578TIP3 H242309 8.531 11.800 2.164 -0.6098 -0.4226 1.2589 28579TIP3 OH242310 9.625 11.152 4.560 -0.1706 0.4548 0.4628 28579TIP3 H142311 9.619 11.058 4.577 -1.4549 0.4775 0.1867 28579TIP3 H242312 9.615 11.193 4.646 -3.4382 0.4429 0.2044 28580TIP3 OH242313 4.539 10.179 1.509 -0.0083 -0.2919 -0.2014 28580TIP3 H142314 4.460 10.234 1.515 -0.0208 -0.1988 -1.1291 28580TIP3 H242315 4.517 10.101 1.559 0.6209 1.2075 2.6235 28581TIP3 OH242316 5.814 6.033 12.066 -0.9164 -0.2438 -0.0826 28581TIP3 H142317 5.857 5.954 12.098 -0.7098 -0.3434 -0.6016 28581TIP3 H242318 5.846 6.103 12.123 -0.1080 -0.3249 -0.4283 28582TIP3 OH242319 6.754 8.058 11.302 -0.1364 0.1436 -0.3412 28582TIP3 H142320 6.679 8.004 11.275 -0.1361 -0.0462 0.0257 28582TIP3 H242321 6.825 7.995 11.312 -0.2866 0.1161 0.6781 28583TIP3 OH242322 8.648 3.220 3.878 0.0950 -0.1896 0.2382 28583TIP3 H142323 8.723 3.270 3.910 -0.5971 1.2156 -0.2415 28583TIP3 H242324 8.581 3.233 3.945 -0.4432 0.4495 -0.4131 28584TIP3 OH242325 11.404 4.998 12.558 -0.1864 0.7665 -0.6330 28584TIP3 H142326 11.419 5.051 12.479 -0.4222 -0.8008 -1.7763 28584TIP3 H242327 11.312 5.013 12.579 -0.1359 1.1600 -0.6857 28585TIP3 OH242328 2.090 9.282 4.577 0.4732 -0.6813 0.6087 28585TIP3 H142329 2.162 9.311 4.633 0.3482 0.2438 0.3078 28585TIP3 H242330 2.011 9.301 4.629 0.2692 1.4892 -0.3809 28586TIP3 OH242331 1.233 0.851 12.731 0.3959 -0.4945 0.0933 28586TIP3 H142332 1.308 0.802 12.699 0.3168 0.4621 -1.6635 28586TIP3 H242333 1.267 0.939 12.746 -0.2490 -0.1767 -0.2693 28587TIP3 OH242334 5.376 1.038 7.993 -0.6147 0.3982 0.9158 28587TIP3 H142335 5.292 1.052 7.949 -0.2804 0.5452 0.3208 28587TIP3 H242336 5.379 0.944 8.010 -0.7115 0.3320 0.5661 28588TIP3 OH242337 7.671 10.319 11.202 0.5290 -0.2043 0.9096 28588TIP3 H142338 7.699 10.350 11.289 0.3877 -0.7997 1.1738 28588TIP3 H242339 7.751 10.320 11.150 0.5644 0.4084 0.9686 28589TIP3 OH242340 0.655 3.247 8.590 0.1839 -0.1790 0.6852 28589TIP3 H142341 0.584 3.240 8.654 0.0362 0.6086 0.6155 28589TIP3 H242342 0.611 3.252 8.505 0.3728 -0.9569 0.5240 28590TIP3 OH242343 10.932 7.174 3.532 0.4604 -0.4597 -0.1673 28590TIP3 H142344 10.873 7.240 3.497 1.0022 -0.1828 -0.5738 28590TIP3 H242345 10.877 7.096 3.542 -0.0659 -0.0935 -0.1486 28591TIP3 OH242346 10.534 1.125 12.887 0.2215 -0.4293 0.0790 28591TIP3 H142347 10.562 1.071 12.961 -0.1720 -1.0114 -0.1813 28591TIP3 H242348 10.605 1.187 12.874 0.8622 -1.1258 0.1614 28592TIP3 OH242349 5.064 2.494 9.421 -0.1299 0.0417 -0.5982 28592TIP3 H142350 5.151 2.500 9.461 0.0572 -0.1096 -0.9682 28592TIP3 H242351 5.079 2.517 9.329 -0.7397 1.4304 -0.3678 28593TIP3 OH242352 4.584 4.427 2.686 -0.0213 -0.0236 0.6196 28593TIP3 H142353 4.496 4.407 2.653 -0.2494 -0.6665 1.5529 28593TIP3 H242354 4.625 4.479 2.617 0.2872 -2.9896 -1.6165 28594TIP3 OH242355 6.767 6.442 10.581 0.0398 0.4837 -0.1996 28594TIP3 H142356 6.675 6.424 10.596 -0.1597 1.2818 -0.4013 28594TIP3 H242357 6.797 6.483 10.662 -0.1362 1.4807 -0.6237 28595TIP3 OH242358 3.417 5.465 12.532 0.0679 0.3135 -0.1620 28595TIP3 H142359 3.466 5.539 12.497 -2.1497 1.3169 -1.4092 28595TIP3 H242360 3.455 5.388 12.491 1.5537 0.8677 0.1302 28596TIP3 OH242361 9.471 9.166 12.376 0.3403 -0.0901 0.5322 28596TIP3 H142362 9.381 9.181 12.347 1.3639 1.6639 -2.1460 28596TIP3 H242363 9.479 9.071 12.383 -1.3045 -0.3457 -0.6645 28597TIP3 OH242364 9.030 9.157 8.205 -0.1210 0.2422 -0.1384 28597TIP3 H142365 9.025 9.246 8.238 0.4228 0.0261 0.5578 28597TIP3 H242366 8.962 9.110 8.253 -0.5977 0.3471 -0.7138 28598TIP3 OH242367 5.634 10.067 4.371 -0.2684 -0.3243 -0.0220 28598TIP3 H142368 5.593 10.137 4.423 -0.2022 -1.6770 1.9797 28598TIP3 H242369 5.597 9.986 4.407 -0.3775 -1.3704 -2.3043 28599TIP3 OH242370 8.442 0.379 0.241 -0.7042 0.5460 0.2875 28599TIP3 H142371 8.439 0.303 0.300 1.1797 0.1785 -0.0161 28599TIP3 H242372 8.529 0.374 0.200 -1.2366 1.8569 -1.1066 28600TIP3 OH242373 1.491 5.422 10.122 0.2517 0.2324 0.3455 28600TIP3 H142374 1.559 5.355 10.112 -2.0875 -2.2272 -0.1570 28600TIP3 H242375 1.537 5.505 10.110 2.8507 -1.3718 -1.7943 28601TIP3 OH242376 7.964 1.897 2.868 -0.1518 -0.2898 0.1713 28601TIP3 H142377 7.995 1.975 2.914 3.2538 -1.3505 -0.0184 28601TIP3 H242378 8.025 1.887 2.794 -2.5073 -1.3404 -1.7903 28602TIP3 OH242379 9.526 7.389 2.908 -0.0029 0.1590 0.3269 28602TIP3 H142380 9.583 7.365 2.981 0.3361 -0.5030 -0.1318 28602TIP3 H242381 9.507 7.305 2.865 -0.0419 0.5515 -0.4410 28603TIP3 OH242382 5.246 7.044 4.235 0.3069 -0.0258 0.4144 28603TIP3 H142383 5.230 6.978 4.302 -0.8072 -1.2590 -0.9799 28603TIP3 H242384 5.274 7.122 4.283 -0.2276 -0.9261 2.2650 28604TIP3 OH242385 2.219 8.752 3.912 0.5471 -0.1990 -0.1181 28604TIP3 H142386 2.271 8.733 3.834 0.0754 -1.5077 -0.1383 28604TIP3 H242387 2.145 8.803 3.880 0.5233 -0.4574 -0.4870 28605TIP3 OH242388 1.083 2.339 2.461 0.0575 -0.0394 -0.3212 28605TIP3 H142389 1.156 2.367 2.516 -0.8935 -0.5415 1.2595 28605TIP3 H242390 1.106 2.250 2.433 -0.5466 -0.7761 1.3773 28606TIP3 OH242391 11.782 10.487 10.008 -0.2660 0.3962 0.1576 28606TIP3 H142392 11.869 10.505 10.043 0.7280 -0.1928 -1.8402 28606TIP3 H242393 11.749 10.573 9.980 -0.3131 0.6066 0.8385 28607TIP3 OH242394 3.833 5.342 12.397 -0.3069 -0.2920 0.1474 28607TIP3 H142395 3.893 5.278 12.356 1.0364 -0.3933 2.1189 28607TIP3 H242396 3.878 5.368 12.477 -1.6015 1.9156 0.2292 28608TIP3 OH242397 6.872 6.366 9.271 0.2677 0.1128 -0.5148 28608TIP3 H142398 6.894 6.273 9.267 0.0063 0.0737 -1.1768 28608TIP3 H242399 6.886 6.390 9.362 -0.4631 -0.7755 -0.1515 28609TIP3 OH242400 11.639 1.400 12.724 0.0693 -0.3264 -0.0829 28609TIP3 H142401 11.609 1.345 12.651 -0.1051 -0.4694 0.0943 28609TIP3 H242402 11.589 1.481 12.715 0.4650 -0.1171 -0.4579 28610TIP3 OH242403 7.587 9.885 8.952 -0.7648 -0.3203 -0.0912 28610TIP3 H142404 7.561 9.975 8.969 -0.0105 -0.0564 -0.3072 28610TIP3 H242405 7.644 9.862 9.025 0.4245 -0.0359 -0.9062 28611TIP3 OH242406 1.863 6.457 9.556 -0.1904 -0.5157 -0.0918 28611TIP3 H142407 1.895 6.368 9.540 -2.3050 -1.4103 0.3050 28611TIP3 H242408 1.784 6.463 9.504 -1.3326 0.3020 1.6602 28612TIP3 OH242409 10.415 4.693 2.825 -0.0566 -0.2308 0.4204 28612TIP3 H142410 10.350 4.660 2.887 0.0673 0.8412 1.1423 28612TIP3 H242411 10.476 4.620 2.814 -0.7489 -0.8559 0.6038 28613TIP3 OH242412 1.359 7.527 9.082 -0.0650 0.4598 -0.4297 28613TIP3 H142413 1.315 7.491 9.159 -0.6709 1.1606 -0.4381 28613TIP3 H242414 1.395 7.610 9.112 -1.0255 1.1378 -1.1047 28614TIP3 OH242415 7.821 1.238 2.194 0.0720 -0.1419 0.0560 28614TIP3 H142416 7.870 1.222 2.114 2.1867 -1.0914 1.4629 28614TIP3 H242417 7.752 1.173 2.194 0.8931 -1.0291 -0.3536 28615TIP3 OH242418 2.720 8.768 10.337 0.0493 0.0815 -0.5385 28615TIP3 H142419 2.688 8.843 10.287 -0.5014 -0.1296 -0.5143 28615TIP3 H242420 2.715 8.695 10.275 1.0438 0.1479 -0.7164 28616TIP3 OH242421 1.444 9.558 11.422 0.1809 -0.0619 0.3170 28616TIP3 H142422 1.435 9.642 11.376 -0.6560 0.0151 0.6074 28616TIP3 H242423 1.415 9.577 11.511 -0.6625 -0.8206 0.2108 28617TIP3 OH242424 0.620 3.437 9.429 -0.2603 0.2292 0.8873 28617TIP3 H142425 0.699 3.491 9.429 -0.9160 1.2218 1.1937 28617TIP3 H242426 0.560 3.482 9.488 -1.7067 0.4891 -0.6949 28618TIP3 OH242427 0.690 1.967 1.643 0.0609 0.1505 0.3950 28618TIP3 H142428 0.619 2.030 1.654 0.4233 0.5879 0.2871 28618TIP3 H242429 0.668 1.921 1.561 -0.7707 -0.6324 1.0409 28619TIP3 OH242430 5.753 11.013 4.220 -0.2625 -0.1403 0.2725 28619TIP3 H142431 5.752 11.066 4.300 0.8774 -0.3590 0.4553 28619TIP3 H242432 5.834 10.962 4.226 -1.2161 -1.7371 -0.0199 28620TIP3 OH242433 7.068 6.612 10.706 0.4874 -0.4204 0.0905 28620TIP3 H142434 6.990 6.607 10.760 0.3845 -0.4072 -0.0558 28620TIP3 H242435 7.140 6.621 10.768 0.2549 0.8883 0.1991 28621TIP3 OH242436 10.333 7.524 0.861 0.0527 0.2187 -0.5391 28621TIP3 H142437 10.239 7.543 0.856 0.1213 0.6804 -0.0566 28621TIP3 H242438 10.375 7.598 0.817 0.3537 1.5478 1.8394 28622TIP3 OH242439 7.468 9.462 9.520 0.5108 -0.2588 0.1477 28622TIP3 H142440 7.478 9.373 9.487 -0.3654 0.3016 -1.7247 28622TIP3 H242441 7.542 9.509 9.484 0.3631 0.0314 0.2243 28623TIP3 OH242442 6.862 6.310 2.176 0.0809 -0.2232 -0.0144 28623TIP3 H142443 6.957 6.323 2.169 -0.2797 2.0112 -1.8140 28623TIP3 H242444 6.842 6.333 2.267 0.8898 2.6574 -0.4838 28624TIP3 OH242445 5.978 0.398 0.449 1.1291 -0.0525 -0.2294 28624TIP3 H142446 5.959 0.381 0.542 -0.7372 -0.3531 -0.6222 28624TIP3 H242447 5.941 0.485 0.433 0.6760 -0.3564 -0.8812 28625TIP3 OH242448 2.200 9.519 1.897 -0.2191 -0.0525 -0.3596 28625TIP3 H142449 2.247 9.583 1.950 -1.0738 0.4007 -0.1307 28625TIP3 H242450 2.195 9.441 1.952 0.4736 -0.1875 -0.4833 28626TIP3 OH242451 2.481 0.818 12.660 -0.3969 -0.1283 0.0221 28626TIP3 H142452 2.540 0.868 12.717 -0.4493 1.1546 -1.0009 28626TIP3 H242453 2.451 0.746 12.715 -1.6977 1.9033 2.1633 28627TIP3 OH242454 3.339 1.345 2.396 0.2193 -0.0285 -0.0712 28627TIP3 H142455 3.251 1.309 2.400 -1.1427 3.0857 0.2693 28627TIP3 H242456 3.392 1.285 2.449 -1.8660 -1.4301 0.5270 28628TIP3 OH242457 10.364 6.875 0.895 0.7972 0.0965 -0.3109 28628TIP3 H142458 10.384 6.828 0.976 0.8572 1.3282 0.4247 28628TIP3 H242459 10.421 6.952 0.898 -0.1884 0.8660 -0.8394 28629TIP3 OH242460 10.146 6.570 9.491 0.4859 0.1041 -0.2243 28629TIP3 H142461 10.110 6.653 9.460 0.8381 0.1481 -0.5185 28629TIP3 H242462 10.117 6.506 9.426 -2.4595 -0.5911 1.5958 28630TIP3 OH242463 5.230 6.999 2.181 -0.8682 0.5041 -0.4541 28630TIP3 H142464 5.137 6.986 2.199 -1.6320 2.9458 -2.1345 28630TIP3 H242465 5.260 7.057 2.252 -0.4530 -0.6837 0.3720 28631TIP3 OH242466 4.915 1.875 4.489 0.7752 0.3099 0.1934 28631TIP3 H142467 4.824 1.847 4.486 0.8787 0.0368 -1.2511 28631TIP3 H242468 4.911 1.970 4.502 0.2733 0.3410 -0.1938 28632TIP3 OH242469 7.077 0.326 3.679 -0.0287 -0.0180 -0.2933 28632TIP3 H142470 7.134 0.402 3.695 -1.0124 0.4611 1.2129 28632TIP3 H242471 7.133 0.250 3.696 -0.3236 0.4242 3.8604 28633TIP3 OH242472 1.781 1.916 2.894 -0.3887 -0.8415 -0.9726 28633TIP3 H142473 1.871 1.948 2.902 -0.6049 0.1233 -2.0963 28633TIP3 H242474 1.727 1.987 2.929 -0.7819 -0.7187 -1.8065 28634TIP3 OH242475 11.910 8.468 11.671 -0.2084 0.6248 0.1091 28634TIP3 H142476 11.828 8.424 11.650 -0.3196 0.3854 0.9936 28634TIP3 H242477 11.892 8.561 11.659 -0.6092 0.5728 0.3050 28635TIP3 OH242478 2.302 10.735 9.044 0.6300 -0.2128 -0.1335 28635TIP3 H142479 2.242 10.709 9.113 0.6901 -2.0728 -0.7448 28635TIP3 H242480 2.387 10.742 9.087 0.0892 2.3648 0.7205 28636TIP3 OH242481 1.568 6.954 11.577 -0.6625 -0.1062 -0.4615 28636TIP3 H142482 1.545 6.890 11.644 -0.3756 -0.7615 -0.9742 28636TIP3 H242483 1.632 6.909 11.522 -0.0286 0.8276 -0.5050 28637TIP3 OH242484 1.114 7.964 2.796 0.6121 0.0952 0.6589 28637TIP3 H142485 1.160 8.048 2.798 -0.2885 0.6607 -0.8088 28637TIP3 H242486 1.042 7.975 2.859 -0.5651 1.1246 -0.7831 28638TIP3 OH242487 7.433 3.352 10.924 0.1372 -0.4009 -0.2986 28638TIP3 H142488 7.462 3.284 10.985 -2.0065 -0.4088 0.7851 28638TIP3 H242489 7.368 3.309 10.869 0.8865 0.0475 -1.5942 28639TIP3 OH242490 8.502 7.961 2.208 0.0234 0.8174 -0.2606 28639TIP3 H142491 8.551 8.043 2.199 0.0975 0.7530 -0.4413 28639TIP3 H242492 8.497 7.948 2.303 -0.7149 1.4606 -0.2001 28640TIP3 OH242493 10.093 6.183 8.982 0.1073 0.0764 0.1438 28640TIP3 H142494 10.125 6.192 9.072 -0.5741 1.3569 0.2707 28640TIP3 H242495 10.065 6.092 8.976 1.5019 -0.4304 0.7692 28641TIP3 OH242496 0.677 8.946 5.402 0.1939 -0.3262 -0.2100 28641TIP3 H142497 0.721 8.897 5.332 -0.5532 -0.2516 -0.7421 28641TIP3 H242498 0.583 8.931 5.387 0.0158 -0.3434 0.8027 28642TIP3 OH242499 6.773 5.611 8.167 -0.2460 0.0486 0.2534 28642TIP3 H142500 6.746 5.533 8.118 1.3915 -0.3516 -0.0553 28642TIP3 H242501 6.764 5.586 8.259 0.8591 -0.7492 0.1615 28643TIP3 OH242502 4.174 11.195 3.446 0.6907 -0.0457 0.0958 28643TIP3 H142503 4.086 11.170 3.417 0.0157 1.3502 0.8053 28643TIP3 H242504 4.200 11.126 3.506 1.2741 -1.9218 -2.1613 28644TIP3 OH242505 5.221 0.435 9.478 -0.2079 0.2290 -0.6018 28644TIP3 H142506 5.203 0.358 9.533 0.6106 -0.6603 -1.5423 28644TIP3 H242507 5.293 0.480 9.522 -0.4922 0.3121 -0.2088 28645TIP3 OH242508 3.170 6.980 9.496 0.0726 -0.3617 0.4430 28645TIP3 H142509 3.173 6.936 9.411 1.5300 -2.3888 1.4486 28645TIP3 H242510 3.099 6.936 9.543 0.1342 -0.1557 0.7336 28646TIP3 OH242511 10.505 7.251 9.504 0.6113 0.2944 -0.0790 28646TIP3 H142512 10.495 7.309 9.580 -1.4226 0.7650 -0.6521 28646TIP3 H242513 10.417 7.239 9.471 1.0589 -2.5664 -0.4646 28647TIP3 OH242514 1.905 0.577 11.839 -0.2622 0.5354 -0.8379 28647TIP3 H142515 1.997 0.598 11.856 -0.5133 1.4112 -0.5214 28647TIP3 H242516 1.863 0.662 11.825 -0.5755 0.0388 -3.3451 28648TIP3 OH242517 6.407 9.514 1.416 0.3013 -0.9628 0.0487 28648TIP3 H142518 6.429 9.421 1.422 -1.8688 -1.6055 -0.9811 28648TIP3 H242519 6.373 9.525 1.327 -0.1612 0.6537 0.3989 28649TIP3 OH242520 9.113 8.592 2.324 0.0243 0.0379 0.3166 28649TIP3 H142521 9.059 8.514 2.309 2.6366 -2.4358 2.5158 28649TIP3 H242522 9.199 8.569 2.287 0.2397 3.0723 -1.4234 28650TIP3 OH242523 1.356 6.315 2.071 0.5902 -0.6233 0.1842 28650TIP3 H142524 1.277 6.269 2.099 -1.7040 2.7715 -0.0435 28650TIP3 H242525 1.426 6.277 2.123 -1.4296 -2.7850 1.5200 28651TIP3 OH242526 7.364 7.559 4.163 -0.1995 -0.1351 -0.2473 28651TIP3 H142527 7.302 7.628 4.137 -2.3082 -0.5011 3.2686 28651TIP3 H242528 7.309 7.487 4.192 1.9805 -2.0345 -0.5789 28652TIP3 OH242529 5.484 9.858 10.030 0.7067 -0.6322 -0.0702 28652TIP3 H142530 5.397 9.877 10.063 1.5016 1.4257 1.0283 28652TIP3 H242531 5.512 9.780 10.079 -0.0938 -0.6524 0.3588 28653TIP3 OH242532 4.980 10.887 3.717 -0.0351 0.9605 0.0940 28653TIP3 H142533 5.060 10.843 3.745 -0.3439 0.0535 -0.4261 28653TIP3 H242534 4.927 10.818 3.677 -1.6094 1.2770 1.5176 28654TIP3 OH242535 0.474 1.817 9.582 -0.2371 0.5183 0.2224 28654TIP3 H142536 0.497 1.776 9.666 0.7321 0.7082 0.0612 28654TIP3 H242537 0.394 1.772 9.555 0.4022 -0.7787 0.4029 28655TIP3 OH242538 7.661 9.954 4.003 -0.1108 0.2344 0.0683 28655TIP3 H142539 7.659 9.874 4.054 1.6584 0.9407 1.3313 28655TIP3 H242540 7.717 10.014 4.052 2.2666 0.7601 -2.9408 28656TIP3 OH242541 1.986 7.706 10.780 0.0750 0.3503 -0.3521 28656TIP3 H142542 1.920 7.637 10.775 -0.7308 1.1223 -0.5987 28656TIP3 H242543 2.026 7.694 10.867 -1.6560 0.9893 0.5776 28657TIP3 OH242544 7.133 6.879 10.188 -0.3180 0.1294 -0.4039 28657TIP3 H142545 7.217 6.841 10.213 0.3705 0.5895 -1.9045 28657TIP3 H242546 7.100 6.821 10.119 -1.1875 0.0279 0.0764 28658TIP3 OH242547 7.369 4.112 12.635 -0.6190 -0.3316 -0.2967 28658TIP3 H142548 7.437 4.113 12.703 0.1651 2.2356 -0.9984 28658TIP3 H242549 7.342 4.204 12.628 -1.7278 -0.7812 -2.4165 28659TIP3 OH242550 4.953 0.506 12.321 0.5620 0.4863 0.4373 28659TIP3 H142551 5.023 0.479 12.381 0.8554 0.8715 0.2701 28659TIP3 H242552 4.969 0.599 12.306 -1.4903 1.2914 2.4607 28660TIP3 OH242553 10.651 7.060 3.488 -0.0030 0.5805 0.5233 28660TIP3 H142554 10.613 7.087 3.571 2.4420 0.4404 1.7881 28660TIP3 H242555 10.625 6.968 3.479 -2.6419 1.3340 -0.3727 28661TIP3 OH242556 1.526 10.438 2.073 -0.4925 -0.4114 -0.2438 28661TIP3 H142557 1.564 10.480 2.150 0.5351 -0.1491 -0.8747 28661TIP3 H242558 1.578 10.358 2.061 -0.3976 -0.2650 -0.8715 28662TIP3 OH242559 3.742 1.375 8.181 0.1910 0.3208 -0.0542 28662TIP3 H142560 3.720 1.386 8.089 -0.8481 -4.0764 -0.5461 28662TIP3 H242561 3.677 1.428 8.228 2.0007 4.3650 -1.6108 28663TIP3 OH242562 8.324 10.126 10.346 0.3482 -0.4915 0.2354 28663TIP3 H142563 8.317 10.107 10.440 -0.3260 1.5591 0.6645 28663TIP3 H242564 8.233 10.143 10.319 0.3618 -2.2930 -1.1202 28664TIP3 OH242565 10.596 0.950 2.728 -0.1340 -0.3749 -0.5379 28664TIP3 H142566 10.682 0.991 2.713 -0.2263 0.0825 0.1318 28664TIP3 H242567 10.617 0.862 2.761 0.0897 0.0138 0.3765 28665TIP3 OH242568 9.438 2.468 9.425 -0.3340 0.6233 0.4263 28665TIP3 H142569 9.418 2.375 9.434 -1.6243 0.7890 -0.4530 28665TIP3 H242570 9.442 2.501 9.515 -0.7376 -0.1026 0.7155 28666TIP3 OH242571 7.426 10.286 1.761 0.1484 0.5104 -0.1797 28666TIP3 H142572 7.367 10.215 1.736 0.5399 0.4788 -1.0553 28666TIP3 H242573 7.369 10.351 1.801 -0.2619 -0.1531 0.3306 28667TIP3 OH242574 10.997 5.025 1.687 0.3723 -0.0113 0.0550 28667TIP3 H142575 11.001 4.983 1.773 0.8733 -0.4404 -0.1686 28667TIP3 H242576 10.917 4.992 1.647 1.2890 -1.6261 -0.5395 28668TIP3 OH242577 4.121 10.725 12.918 -0.1586 0.1237 0.1194 28668TIP3 H142578 4.191 10.763 12.971 0.1268 -0.8406 0.4416 28668TIP3 H242579 4.150 10.737 12.827 -0.1638 0.8333 0.2052 28669TIP3 OH242580 8.354 5.670 0.408 -0.2597 0.4662 0.1527 28669TIP3 H142581 8.437 5.624 0.417 -0.3280 0.2002 -0.5559 28669TIP3 H242582 8.292 5.604 0.377 -0.3938 0.9802 -0.7227 28670TIP3 OH242583 9.913 7.971 11.956 0.3338 -0.2077 -0.2939 28670TIP3 H142584 9.948 7.883 11.947 -0.1922 -0.5345 0.7293 28670TIP3 H242585 9.877 7.992 11.869 -0.1524 -1.2590 -0.3507 28671TIP3 OH242586 2.195 0.959 0.303 0.3774 -0.1374 -0.2508 28671TIP3 H142587 2.101 0.972 0.317 0.2507 0.7259 -1.7582 28671TIP3 H242588 2.227 1.044 0.272 0.9471 -1.3113 -3.2257 28672TIP3 OH242589 0.099 11.432 2.405 0.5425 -0.6340 -0.2642 28672TIP3 H142590 0.031 11.393 2.350 0.0743 0.7656 -0.7136 28672TIP3 H242591 0.131 11.507 2.354 0.0520 0.7411 1.3691 28673TIP3 OH242592 6.764 9.501 11.186 0.3993 -0.1916 0.1813 28673TIP3 H142593 6.807 9.476 11.268 -1.7135 1.3561 1.8919 28673TIP3 H242594 6.705 9.428 11.166 -1.2830 0.6393 1.7910 28674TIP3 OH242595 8.784 3.316 4.566 -0.1142 0.1529 -0.8540 28674TIP3 H142596 8.728 3.289 4.638 1.6320 0.4187 0.6970 28674TIP3 H242597 8.827 3.235 4.537 -0.1992 0.1679 -1.0191 28675TIP3 OH242598 6.863 6.279 12.055 -0.0120 -0.2125 -0.3398 28675TIP3 H142599 6.918 6.284 11.977 -0.3010 0.1183 -0.5223 28675TIP3 H242600 6.826 6.191 12.052 -0.7317 0.1078 -1.0550 28676TIP3 OH242601 7.431 2.348 2.037 0.3447 0.1335 0.2190 28676TIP3 H142602 7.492 2.282 2.005 -1.1085 -0.8749 -0.6277 28676TIP3 H242603 7.460 2.429 1.995 1.4247 -0.1902 0.3012 28677TIP3 OH242604 3.443 6.543 3.213 0.1489 -0.2783 0.9310 28677TIP3 H142605 3.418 6.565 3.303 3.4999 -0.7957 2.1581 28677TIP3 H242606 3.475 6.626 3.177 1.1036 -0.5533 1.1235 28678TIP3 OH242607 5.466 0.678 10.602 -0.5523 0.1447 0.0678 28678TIP3 H142608 5.427 0.749 10.550 0.1268 0.6632 0.2576 28678TIP3 H242609 5.559 0.679 10.577 -0.4542 -0.3821 0.4121 28679TIP3 OH242610 4.855 6.271 11.427 -0.1528 0.4160 0.1675 28679TIP3 H142611 4.940 6.303 11.460 -0.5561 -0.0158 1.7384 28679TIP3 H242612 4.826 6.209 11.494 -1.4113 0.0619 -0.6770 28680TIP3 OH242613 5.737 1.397 9.843 0.2924 -0.6484 -0.6635 28680TIP3 H142614 5.694 1.454 9.906 -0.4375 -1.3998 -0.4679 28680TIP3 H242615 5.745 1.451 9.764 -0.3631 -0.2724 -0.4783 28681TIP3 OH242616 5.731 7.283 7.898 0.6347 0.3483 -0.2291 28681TIP3 H142617 5.640 7.311 7.886 0.5223 0.4601 0.8271 28681TIP3 H242618 5.770 7.352 7.951 0.9343 -0.4356 0.5797 28682TIP3 OH242619 9.088 9.235 8.847 0.4822 0.0591 -0.9607 28682TIP3 H142620 9.084 9.261 8.754 -0.2850 0.2783 -0.8790 28682TIP3 H242621 9.150 9.297 8.886 -0.6937 1.2813 -0.9438 28683TIP3 OH242622 5.256 10.521 10.000 0.0799 0.0753 0.1024 28683TIP3 H142623 5.191 10.588 10.024 0.6820 0.0628 1.8702 28683TIP3 H242624 5.208 10.439 10.006 0.1862 0.0797 1.2506 28684TIP3 OH242625 0.013 9.312 10.612 0.6722 0.6953 0.4783 28684TIP3 H142626 -0.014 9.362 10.689 0.3794 0.2110 0.6993 28684TIP3 H242627 0.025 9.223 10.645 -0.0279 0.3529 -0.1545 28685TIP3 OH242628 6.355 11.145 8.678 -0.4929 0.1563 0.1014 28685TIP3 H142629 6.431 11.114 8.630 -0.7273 0.6410 -0.6021 28685TIP3 H242630 6.297 11.181 8.611 -1.2520 -0.0211 0.6483 28686TIP3 OH242631 4.069 2.646 8.269 0.0299 0.1134 -0.5197 28686TIP3 H142632 4.133 2.631 8.200 -0.7141 -0.4633 -1.1042 28686TIP3 H242633 4.100 2.594 8.343 1.0809 1.0983 -0.2371 28687TIP3 OH242634 3.943 9.620 0.959 -0.5592 -0.1253 -0.0115 28687TIP3 H142635 4.015 9.565 0.928 0.0603 0.5942 0.1229 28687TIP3 H242636 3.962 9.707 0.922 -0.9847 0.2321 0.5924 28688TIP3 OH242637 10.240 3.114 12.306 -0.4970 -0.0147 0.2728 28688TIP3 H142638 10.175 3.142 12.371 -2.7624 -1.0537 -1.3861 28688TIP3 H242639 10.298 3.056 12.355 -0.7286 1.0147 1.8523 28689TIP3 OH242640 0.922 11.593 4.263 -0.2112 -0.2253 0.2545 28689TIP3 H142641 0.854 11.622 4.324 0.9284 1.5538 0.7724 28689TIP3 H242642 0.879 11.595 4.177 -1.5441 -1.7838 0.8238 28690TIP3 OH242643 7.422 6.241 9.569 0.5950 0.0262 0.2851 28690TIP3 H142644 7.412 6.264 9.661 0.5401 -3.4428 1.2988 28690TIP3 H242645 7.515 6.221 9.559 0.5667 0.2038 -0.3473 28691TIP3 OH242646 7.927 2.903 2.144 -0.2946 -0.2748 0.3355 28691TIP3 H142647 7.995 2.861 2.091 1.7274 0.4489 2.1945 28691TIP3 H242648 7.847 2.856 2.122 0.7696 -1.1507 -1.9841 28692TIP3 OH242649 2.485 8.634 0.095 -0.2211 0.2907 0.2713 28692TIP3 H142650 2.425 8.592 0.157 0.2245 -0.4137 0.2329 28692TIP3 H242651 2.506 8.566 0.032 -2.3883 1.5458 -1.9916 28693TIP3 OH242652 8.106 1.921 11.356 0.4344 -0.0923 -0.2156 28693TIP3 H142653 8.082 1.898 11.445 0.8257 -0.9917 -0.3344 28693TIP3 H242654 8.115 1.837 11.310 -0.1927 0.3701 -1.2148 28694TIP3 OH242655 6.507 1.719 0.613 0.1176 -0.5165 0.0055 28694TIP3 H142656 6.562 1.659 0.663 0.1894 -1.1466 -0.8059 28694TIP3 H242657 6.561 1.798 0.604 0.4161 -0.6891 0.2450 28695TIP3 OH242658 5.895 3.965 3.921 0.0976 0.0744 -0.1559 28695TIP3 H142659 5.903 3.902 3.993 1.0955 0.3473 -0.0123 28695TIP3 H242660 5.893 3.911 3.842 -1.3756 -0.2520 0.0587 28696TIP3 OH242661 5.598 6.494 8.429 -0.2945 0.7137 0.2021 28696TIP3 H142662 5.609 6.401 8.410 -1.7053 1.0500 -2.7457 28696TIP3 H242663 5.685 6.523 8.456 1.0403 -0.7834 -2.1348 28697TIP3 OH242664 10.770 7.175 10.823 0.7295 -0.2536 -0.4332 28697TIP3 H142665 10.826 7.117 10.875 -0.7342 -1.8683 -0.5802 28697TIP3 H242666 10.701 7.119 10.789 -0.5352 1.5052 -0.9476 28698TIP3 OH242667 1.333 1.339 0.218 0.2663 -0.1843 0.3683 28698TIP3 H142668 1.295 1.265 0.266 -0.4543 -1.2977 -1.7746 28698TIP3 H242669 1.326 1.313 0.125 0.3343 2.4165 -0.4387 28699TIP3 OH242670 6.891 9.593 8.513 -0.4630 -0.2967 0.2545 28699TIP3 H142671 6.884 9.667 8.451 -0.2479 -0.6611 -0.2083 28699TIP3 H242672 6.922 9.633 8.594 0.8028 -0.0474 -0.3314 28700TIP3 OH242673 11.497 5.874 9.538 0.1592 -0.7341 0.2204 28700TIP3 H142674 11.516 5.898 9.629 0.1916 -1.8946 0.5266 28700TIP3 H242675 11.551 5.934 9.487 0.9583 -0.7808 0.9862 28701TIP3 OH242676 6.717 0.909 8.679 0.1919 -0.2195 -0.2524 28701TIP3 H142677 6.747 0.944 8.595 -0.5829 0.1569 -0.3816 28701TIP3 H242678 6.745 0.818 8.679 -0.3027 -0.3846 -1.1724 28702TIP3 OH242679 7.015 9.998 8.013 -0.0907 -0.2316 0.1314 28702TIP3 H142680 6.933 9.950 8.027 0.7881 -1.4701 1.2392 28702TIP3 H242681 6.994 10.061 7.944 -1.9024 -0.6923 0.2113 28703TIP3 OH242682 8.681 4.284 3.899 0.0879 0.3720 0.5826 28703TIP3 H142683 8.744 4.354 3.915 0.8328 0.2484 -1.5307 28703TIP3 H242684 8.641 4.306 3.816 0.7523 -1.9443 -0.4465 28704TIP3 OH242685 10.101 3.817 2.268 -0.0329 0.4146 0.0496 28704TIP3 H142686 10.041 3.804 2.195 -0.7800 0.9694 0.5414 28704TIP3 H242687 10.170 3.751 2.255 -1.1657 -0.7955 -0.1029 28705TIP3 OH242688 7.583 1.717 1.583 0.2328 0.3911 0.2036 28705TIP3 H142689 7.565 1.709 1.676 -0.5526 0.3868 0.0582 28705TIP3 H242690 7.660 1.662 1.568 0.7071 0.8297 0.9439 28706TIP3 OH242691 8.453 3.080 12.394 0.6370 -0.3606 -0.4536 28706TIP3 H142692 8.497 3.087 12.479 -1.0118 0.7186 0.3595 28706TIP3 H242693 8.479 3.160 12.347 1.6406 -1.0123 -1.0353 28707TIP3 OH242694 0.504 2.584 8.899 0.2993 0.3101 -0.1875 28707TIP3 H142695 0.544 2.540 8.823 -1.2507 -1.7684 0.1217 28707TIP3 H242696 0.567 2.651 8.923 2.5589 -1.3693 -1.0704 28708TIP3 OH242697 6.540 6.405 3.074 -0.9032 0.0513 -0.3431 28708TIP3 H142698 6.541 6.480 3.134 1.5471 -1.1654 1.3042 28708TIP3 H242699 6.515 6.331 3.128 -0.0814 -0.8471 -1.1432 28709TIP3 OH242700 7.564 2.427 8.794 0.6795 0.2799 -0.4241 28709TIP3 H142701 7.627 2.377 8.845 0.8870 1.0851 0.1243 28709TIP3 H242702 7.485 2.428 8.848 0.7322 0.6941 -0.3555 28710TIP3 OH242703 2.400 10.135 9.928 -0.0089 0.4767 0.0277 28710TIP3 H142704 2.482 10.100 9.964 0.3545 1.5939 0.3635 28710TIP3 H242705 2.360 10.062 9.881 0.0214 -0.7656 1.8317 28711TIP3 OH242706 6.055 9.424 12.854 -0.1576 0.2627 0.2700 28711TIP3 H142707 6.147 9.421 12.830 -0.2337 1.0460 -0.1775 28711TIP3 H242708 6.039 9.343 12.902 -0.2154 -1.9373 -3.1399 28712TIP3 OH242709 7.665 7.032 10.310 1.2457 0.0887 0.5860 28712TIP3 H142710 7.714 6.960 10.270 -0.2879 -1.3419 1.1904 28712TIP3 H242711 7.694 7.034 10.401 0.6517 -0.3348 0.7844 28713TIP3 OH242712 11.760 11.723 11.332 -0.3757 0.0286 -0.2439 28713TIP3 H142713 11.792 11.772 11.256 -1.5939 0.0913 -0.7367 28713TIP3 H242714 11.699 11.659 11.296 -1.4083 0.4279 0.7129 28714TIP3 OH242715 2.726 4.050 1.598 -0.2581 -0.1633 -0.7644 28714TIP3 H142716 2.711 4.049 1.692 -1.5465 -0.3340 -0.9543 28714TIP3 H242717 2.821 4.052 1.589 -0.1054 -0.5314 0.5342 28715TIP3 OH242718 2.168 10.667 11.734 -0.0564 0.5590 0.2991 28715TIP3 H142719 2.107 10.713 11.676 0.9358 -0.5778 -1.7692 28715TIP3 H242720 2.152 10.574 11.717 2.2353 0.2294 -0.3608 28716TIP3 OH242721 6.838 6.768 12.071 -0.2309 0.2053 0.1075 28716TIP3 H142722 6.883 6.761 12.156 1.0023 -0.4809 -0.5648 28716TIP3 H242723 6.898 6.726 12.009 -1.2723 0.3720 -1.0517 28717TIP3 OH242724 6.127 0.830 11.021 -0.0853 -0.1138 0.0342 28717TIP3 H142725 6.040 0.797 11.041 0.2100 -0.9075 0.0522 28717TIP3 H242726 6.112 0.911 10.973 -0.8371 -0.5059 -0.4088 28718TIP3 OH242727 0.534 2.852 3.050 0.3897 -0.5586 0.1855 28718TIP3 H142728 0.618 2.861 3.097 -0.3986 0.6915 1.4524 28718TIP3 H242729 0.469 2.849 3.120 -0.6621 -1.1823 -0.7993 28719TIP3 OH242730 2.558 0.125 4.343 -0.2731 0.1483 0.4305 28719TIP3 H142731 2.573 0.115 4.437 0.3538 -0.7168 0.2412 28719TIP3 H242732 2.465 0.149 4.336 -0.4837 -0.4044 1.2300 28720TIP3 OH242733 7.311 1.069 2.839 -0.1368 0.1880 0.0668 28720TIP3 H142734 7.230 1.020 2.825 -0.6657 0.5472 1.6378 28720TIP3 H242735 7.379 1.002 2.846 -0.6402 -0.2476 0.8899 28721TIP3 OH242736 2.213 7.683 4.292 -0.6130 -0.3680 -0.0596 28721TIP3 H142737 2.265 7.603 4.283 1.9129 1.0010 1.3037 28721TIP3 H242738 2.202 7.695 4.386 -0.0017 1.3996 -0.1668 28722TIP3 OH242739 10.455 9.077 0.161 0.0413 -0.3238 -0.0781 28722TIP3 H142740 10.522 9.011 0.175 0.0560 0.0919 2.0452 28722TIP3 H242741 10.474 9.112 0.074 3.0695 0.3467 0.7680 28723TIP3 OH242742 2.170 10.950 10.133 -0.1242 0.0041 0.2427 28723TIP3 H142743 2.247 11.000 10.162 1.3020 -1.5210 -0.7430 28723TIP3 H242744 2.197 10.911 10.050 -1.8723 -0.8374 0.0337 28724TIP3 OH242745 0.554 0.269 0.372 0.3537 0.2574 -0.2300 28724TIP3 H142746 0.473 0.237 0.332 -0.9788 2.6508 0.3458 28724TIP3 H242747 0.526 0.304 0.457 2.6588 -2.2873 1.7608 28725TIP3 OH242748 2.346 4.456 10.359 -0.1808 -0.3558 -0.5809 28725TIP3 H142749 2.414 4.405 10.315 1.2180 0.3172 0.7128 28725TIP3 H242750 2.335 4.534 10.305 1.3167 0.3313 0.0501 28726TIP3 OH242751 1.286 8.495 4.650 0.1305 0.5961 0.5274 28726TIP3 H142752 1.339 8.573 4.635 0.0744 0.7323 1.0275 28726TIP3 H242753 1.263 8.498 4.743 -1.7989 1.2148 0.0735 28727TIP3 OH242754 0.734 2.213 1.382 -0.4995 0.6089 0.1983 28727TIP3 H142755 0.662 2.247 1.331 0.3278 -1.1046 -2.2995 28727TIP3 H242756 0.700 2.131 1.420 -0.3332 0.5668 0.2589 28728TIP3 OH242757 4.824 7.970 12.010 -0.0140 -0.2622 -0.3412 28728TIP3 H142758 4.819 8.059 12.044 -1.9043 0.4383 -2.2795 28728TIP3 H242759 4.894 7.973 11.946 1.3028 -0.7523 1.0066 28729TIP3 OH242760 10.313 11.240 9.730 0.1801 0.4536 0.6017 28729TIP3 H142761 10.405 11.213 9.724 -0.3677 -1.2926 -0.8413 28729TIP3 H242762 10.303 11.305 9.661 0.1467 -0.0301 0.1388 28730TIP3 OH242763 5.174 5.075 1.996 0.0754 -0.2509 -0.6204 28730TIP3 H142764 5.124 5.074 2.078 -1.0565 0.5254 -1.2614 28730TIP3 H242765 5.265 5.076 2.024 -0.2362 -1.6678 0.6055 28731TIP3 OH242766 4.426 5.342 11.834 0.9234 -0.1280 0.4999 28731TIP3 H142767 4.381 5.284 11.896 -1.2965 1.9430 0.9421 28731TIP3 H242768 4.481 5.397 11.888 0.1040 0.6982 0.5138 28732TIP3 OH242769 3.975 0.641 2.562 0.5903 -0.5470 0.0508 28732TIP3 H142770 4.052 0.678 2.605 -0.6706 1.5775 0.6302 28732TIP3 H242771 3.948 0.568 2.618 1.1275 -0.1715 0.8115 28733TIP3 OH242772 4.939 4.200 4.680 0.1597 0.4308 0.1673 28733TIP3 H142773 5.022 4.193 4.726 0.0530 0.5497 0.3774 28733TIP3 H242774 4.910 4.290 4.696 0.3461 0.6228 -0.5111 28734TIP3 OH242775 9.449 7.628 12.916 0.3149 0.1825 0.0218 28734TIP3 H142776 9.486 7.554 12.965 0.7722 0.1805 -0.3140 28734TIP3 H242777 9.369 7.594 12.877 -0.2900 0.3040 1.1027 28735TIP3 OH242778 7.469 10.275 2.542 0.0845 0.1176 0.3140 28735TIP3 H142779 7.464 10.255 2.636 -0.7819 -1.7152 -0.0717 28735TIP3 H242780 7.493 10.191 2.501 2.0355 1.2514 -0.9826 28736TIP3 OH242781 6.838 5.559 3.779 0.2415 0.0369 0.1707 28736TIP3 H142782 6.747 5.558 3.752 -0.0616 1.7117 0.9779 28736TIP3 H242783 6.835 5.549 3.874 1.0185 -1.4557 0.0718 28737TIP3 OH242784 6.848 11.705 1.836 0.3255 0.4381 -0.0292 28737TIP3 H142785 6.768 11.661 1.807 -0.4709 1.8356 -0.0306 28737TIP3 H242786 6.836 11.717 1.930 -0.5828 2.7426 -0.3687 28738TIP3 OH242787 5.873 10.310 3.921 0.1555 0.4075 -0.1261 28738TIP3 H142788 5.963 10.278 3.908 0.4439 0.8886 0.6018 28738TIP3 H242789 5.831 10.242 3.974 0.4684 0.7647 0.5854 28739TIP3 OH242790 9.760 11.295 5.633 0.3532 -0.2154 0.0764 28739TIP3 H142791 9.800 11.298 5.720 0.5335 -0.2434 -0.0066 28739TIP3 H242792 9.673 11.258 5.649 0.3651 -0.1697 0.2528 28740TIP3 OH242793 1.188 0.240 0.269 -0.0766 0.1567 -0.2762 28740TIP3 H142794 1.168 0.251 0.362 -1.4297 -2.6356 -0.1108 28740TIP3 H242795 1.251 0.168 0.266 -1.1537 -0.7956 -1.5317 28741TIP3 OH242796 11.130 1.005 11.646 -0.1204 0.5580 -0.2125 28741TIP3 H142797 11.085 1.075 11.599 -1.1575 -1.0353 -1.7001 28741TIP3 H242798 11.063 0.939 11.661 1.2748 -1.0433 -0.7473 28742TIP3 OH242799 4.372 11.563 0.686 -0.0935 0.0233 0.3005 28742TIP3 H142800 4.334 11.475 0.685 -0.7022 0.2708 -0.9063 28742TIP3 H242801 4.361 11.595 0.596 -0.0312 1.3865 0.7474 28743TIP3 OH242802 0.330 1.474 1.009 -0.4912 -0.1561 0.4714 28743TIP3 H142803 0.382 1.517 0.941 -0.1172 0.5275 1.1647 28743TIP3 H242804 0.379 1.395 1.031 0.0925 0.2954 0.8585 28744TIP3 OH242805 7.639 0.347 9.821 -0.3431 0.1152 0.6762 28744TIP3 H142806 7.632 0.288 9.896 0.1229 0.1977 0.7909 28744TIP3 H242807 7.703 0.304 9.763 1.4229 1.3761 1.6062 28745TIP3 OH242808 10.985 7.121 0.632 -0.2199 -0.1698 -0.2694 28745TIP3 H142809 11.028 7.114 0.547 -1.0118 0.3455 -0.7207 28745TIP3 H242810 10.945 7.208 0.633 -1.4822 -0.7184 0.0144 28746TIP3 OH242811 11.250 5.718 12.168 0.6548 0.6557 0.0922 28746TIP3 H142812 11.265 5.765 12.086 0.3239 -2.4159 -1.8728 28746TIP3 H242813 11.332 5.673 12.186 0.1992 -0.0535 0.4683 28747TIP3 OH242814 8.763 2.304 3.315 -0.2197 -0.1275 0.1767 28747TIP3 H142815 8.763 2.332 3.407 0.2659 0.3131 0.0447 28747TIP3 H242816 8.703 2.364 3.271 1.6986 1.5250 -0.3333 28748TIP3 OH242817 6.957 9.385 2.008 -0.4122 0.7668 0.0953 28748TIP3 H142818 6.882 9.444 2.022 0.6176 1.9264 0.9555 28748TIP3 H242819 7.033 9.438 2.032 0.4585 -1.4915 2.7299 28749TIP3 OH242820 3.112 1.264 9.188 0.5842 0.0229 -0.0775 28749TIP3 H142821 3.087 1.328 9.122 -0.5270 0.7256 0.9889 28749TIP3 H242822 3.202 1.287 9.212 0.4943 0.6516 -0.3318 28750TIP3 OH242823 5.190 8.095 10.031 0.1065 -0.0534 0.1693 28750TIP3 H142824 5.101 8.076 10.001 0.3599 -0.1340 -0.5444 28750TIP3 H242825 5.185 8.086 10.127 -1.0783 1.7360 0.3250 28751TIP3 OH242826 11.245 7.721 10.304 -0.3332 0.1751 0.5683 28751TIP3 H142827 11.219 7.629 10.295 -1.3058 0.5336 -0.6105 28751TIP3 H242828 11.340 7.718 10.313 -0.2071 -0.8909 -0.7160 28752TIP3 OH242829 4.804 3.048 9.713 -0.0472 0.0053 -0.5217 28752TIP3 H142830 4.884 3.082 9.754 -0.1471 1.7150 -1.6147 28752TIP3 H242831 4.758 3.002 9.783 1.8466 -0.9573 0.1460 28753TIP3 OH242832 3.076 8.577 1.935 -0.4522 -0.0621 -0.1617 28753TIP3 H142833 3.117 8.588 2.021 1.4442 -2.0905 -0.7148 28753TIP3 H242834 3.144 8.601 1.872 -1.4424 0.3071 -1.1316 28754TIP3 OH242835 7.779 9.709 11.212 -0.2331 -0.1187 0.0919 28754TIP3 H142836 7.819 9.764 11.280 -0.5901 0.4957 -0.1902 28754TIP3 H242837 7.841 9.714 11.139 -0.4555 0.2309 -0.0755 28755TIP3 OH242838 2.838 6.375 9.864 1.1268 -0.7453 0.4753 28755TIP3 H142839 2.815 6.312 9.797 2.8229 -1.4611 0.5318 28755TIP3 H242840 2.769 6.366 9.930 -3.6783 3.4596 -3.0892 28756TIP3 OH242841 7.724 3.693 3.016 0.0803 -0.1484 0.1766 28756TIP3 H142842 7.696 3.613 2.970 0.6877 -0.5901 0.5520 28756TIP3 H242843 7.814 3.674 3.043 -0.3542 -0.0016 1.7947 28757TIP3 OH242844 0.648 0.231 10.427 -0.4691 0.1213 0.4132 28757TIP3 H142845 0.696 0.225 10.510 1.1920 0.3133 -0.4941 28757TIP3 H242846 0.678 0.313 10.387 -2.0368 0.5646 0.0671 28758TIP3 OH242847 0.192 11.711 2.586 0.0922 1.5538 0.1469 28758TIP3 H142848 0.274 11.698 2.537 0.8420 -1.4990 1.9434 28758TIP3 H242849 0.216 11.770 2.657 0.5622 1.2585 0.2407 28759TIP3 OH242850 0.241 2.628 3.971 0.7311 0.0442 -0.3195 28759TIP3 H142851 0.203 2.706 4.014 1.8639 -0.2576 1.3196 28759TIP3 H242852 0.207 2.554 4.022 -0.6346 -0.6378 -2.0920 28760TIP3 OH242853 8.101 9.424 0.735 0.2538 -0.4813 -0.0397 28760TIP3 H142854 8.077 9.462 0.820 0.7679 0.5061 -0.3173 28760TIP3 H242855 8.087 9.495 0.672 0.4500 -1.0113 -0.6968 28761TIP3 OH242856 4.879 0.190 3.569 0.1419 0.3727 0.1018 28761TIP3 H142857 4.898 0.124 3.502 1.2414 2.8863 -2.2415 28761TIP3 H242858 4.783 0.192 3.574 0.0640 -0.3035 -0.9165 28762TIP3 OH242859 4.365 3.648 0.025 -0.1165 0.4520 0.5780 28762TIP3 H142860 4.414 3.597 0.089 -1.9106 0.0981 1.7446 28762TIP3 H242861 4.338 3.585 -0.041 1.2790 0.7206 -0.2896 28763TIP3 OH242862 3.504 10.140 4.163 -0.5085 0.1422 -0.3601 28763TIP3 H142863 3.414 10.136 4.132 -0.4244 0.2030 -0.6233 28763TIP3 H242864 3.501 10.198 4.239 -1.1064 -1.8380 1.1956 28764TIP3 OH242865 6.697 11.617 1.289 -0.2716 -0.4798 -0.3219 28764TIP3 H142866 6.719 11.706 1.315 -1.6256 0.1590 -1.2592 28764TIP3 H242867 6.777 11.567 1.307 0.3884 0.8211 0.5835 28765TIP3 OH242868 4.379 10.004 2.998 0.4458 0.0178 -0.4830 28765TIP3 H142869 4.312 9.936 2.996 0.6392 -0.1823 -0.2344 28765TIP3 H242870 4.331 10.086 2.991 -0.2655 0.1907 3.7560 28766TIP3 OH242871 3.007 4.117 3.638 -0.0360 -0.2374 -0.1552 28766TIP3 H142872 3.020 4.166 3.719 -1.0235 -0.6013 0.2431 28766TIP3 H242873 3.041 4.174 3.569 -0.0004 0.4605 0.4306 28767TIP3 OH242874 0.048 0.796 9.273 0.2761 -0.0162 -0.3531 28767TIP3 H142875 -0.002 0.735 9.220 -0.9498 2.0215 -1.6781 28767TIP3 H242876 -0.008 0.814 9.349 -0.1171 0.7083 -0.8071 28768TIP3 OH242877 2.678 8.044 3.254 -0.4655 0.0123 0.1613 28768TIP3 H142878 2.736 7.995 3.196 0.0901 2.3208 -1.3782 28768TIP3 H242879 2.731 8.119 3.282 -1.5862 0.2931 1.6057 28769TIP3 OH242880 6.080 3.662 12.068 -0.3111 0.2219 -0.0752 28769TIP3 H142881 5.992 3.658 12.104 -0.6046 0.8809 -0.6903 28769TIP3 H242882 6.070 3.711 11.986 0.5734 0.0331 -0.3050 28770TIP3 OH242883 9.370 3.449 3.961 -0.5516 0.6083 -0.1294 28770TIP3 H142884 9.391 3.361 3.931 -0.8826 0.6149 -0.3938 28770TIP3 H242885 9.395 3.451 4.053 -1.3335 -0.0328 0.1069 28771TIP3 OH242886 10.205 9.596 0.531 -0.0579 -0.1013 0.1091 28771TIP3 H142887 10.194 9.646 0.612 -0.8780 -1.5340 0.9116 28771TIP3 H242888 10.144 9.523 0.539 1.3692 -1.4673 -0.8468 28772TIP3 OH242889 5.861 8.366 10.990 -0.4849 -0.1095 -0.0954 28772TIP3 H142890 5.910 8.443 11.017 -0.0835 -0.6502 0.7905 28772TIP3 H242891 5.845 8.318 11.072 -0.6101 -1.0290 -0.6368 28773TIP3 OH242892 1.650 5.626 0.369 -0.1562 -0.3936 0.2618 28773TIP3 H142893 1.668 5.563 0.439 -3.5941 -2.1002 -0.1749 28773TIP3 H242894 1.685 5.585 0.291 1.0173 0.0993 0.5126 28774TIP3 OH242895 11.479 5.342 2.148 -0.4579 -0.2484 0.0383 28774TIP3 H142896 11.547 5.369 2.210 0.9799 -1.0658 -1.0999 28774TIP3 H242897 11.398 5.380 2.182 0.7360 1.6989 0.8640 28775TIP3 OH242898 1.039 1.653 11.681 0.0758 0.2534 -0.2981 28775TIP3 H142899 1.052 1.570 11.726 1.4799 0.2421 -0.6675 28775TIP3 H242900 0.982 1.632 11.607 0.4934 -0.4128 -0.4389 28776TIP3 OH242901 0.680 5.551 1.839 0.1115 -0.0911 -0.1174 28776TIP3 H142902 0.621 5.626 1.846 -1.4450 -1.3694 1.9282 28776TIP3 H242903 0.635 5.491 1.780 -0.3400 -0.7513 0.8556 28777TIP3 OH242904 5.590 0.643 3.596 0.9184 -0.1150 0.0875 28777TIP3 H142905 5.668 0.674 3.549 1.2706 -1.9012 -0.6004 28777TIP3 H242906 5.604 0.548 3.604 -0.2111 -0.1761 1.8224 28778TIP3 OH242907 0.926 0.921 8.329 -0.0480 0.1383 -0.3477 28778TIP3 H142908 0.893 0.845 8.282 0.7515 -1.2767 1.2782 28778TIP3 H242909 0.954 0.982 8.261 -1.7255 -0.5297 -1.6963 28779TIP3 OH242910 7.281 8.285 8.424 -0.3245 -0.0864 0.1376 28779TIP3 H142911 7.334 8.362 8.402 -2.2157 1.2231 -0.0452 28779TIP3 H242912 7.230 8.313 8.501 -3.0573 -0.1074 -1.5486 28780TIP3 OH242913 11.692 3.513 10.745 0.3925 0.4072 -0.1017 28780TIP3 H142914 11.740 3.554 10.674 -0.3135 0.3082 -0.6454 28780TIP3 H242915 11.697 3.577 10.817 1.4997 0.3055 -0.0663 28781TIP3 OH242916 6.602 7.668 11.226 -0.5029 -0.0677 -0.2695 28781TIP3 H142917 6.599 7.756 11.187 2.0009 0.1102 -0.2058 28781TIP3 H242918 6.615 7.610 11.151 0.0511 -0.1559 -0.1059 28782TIP3 OH242919 11.225 5.681 1.749 -0.3269 -0.1008 -0.1408 28782TIP3 H142920 11.134 5.703 1.731 -1.2178 -0.9992 2.7303 28782TIP3 H242921 11.226 5.585 1.757 0.3101 0.0282 2.1128 28783TIP3 OH242922 4.207 0.761 12.478 -0.3128 0.0447 -0.5517 28783TIP3 H142923 4.229 0.828 12.413 0.9398 0.7576 0.5696 28783TIP3 H242924 4.226 0.678 12.434 2.6688 0.5472 -0.4214 28784TIP3 OH242925 2.070 7.937 0.243 -0.4393 -0.3248 -0.0072 28784TIP3 H142926 2.038 7.857 0.285 0.6441 -0.7448 0.0721 28784TIP3 H242927 2.089 7.996 0.316 -0.5184 -0.2810 -0.0222 28785TIP3 OH242928 1.299 9.115 8.218 -0.0664 -0.8878 0.0135 28785TIP3 H142929 1.304 9.025 8.189 1.6009 -1.1509 1.0062 28785TIP3 H242930 1.324 9.167 8.142 0.0210 -1.3221 -0.2555 28786TIP3 OH242931 1.427 4.873 3.514 0.6132 -0.3143 -0.3869 28786TIP3 H142932 1.343 4.877 3.467 0.3163 -0.3379 0.1259 28786TIP3 H242933 1.402 4.846 3.603 1.1663 -0.2926 -0.2265 28787TIP3 OH242934 2.286 1.103 3.820 -0.2851 -0.3344 0.3641 28787TIP3 H142935 2.311 1.018 3.856 1.3312 0.2676 0.7457 28787TIP3 H242936 2.357 1.125 3.760 -1.0196 0.4616 -0.2333 28788TIP3 OH242937 7.766 1.269 4.902 0.1253 1.3055 0.0785 28788TIP3 H142938 7.679 1.229 4.903 0.4639 0.5491 -0.2335 28788TIP3 H242939 7.765 1.327 4.826 0.6600 -0.4665 -1.3251 28789TIP3 OH242940 3.076 6.049 4.788 -0.4065 -0.0737 0.2748 28789TIP3 H142941 3.146 5.984 4.795 -0.5714 -0.0895 2.4487 28789TIP3 H242942 3.033 6.028 4.705 0.7414 -1.5018 -0.0143 28790TIP3 OH242943 8.653 9.144 9.216 -0.6866 -0.7699 0.3636 28790TIP3 H142944 8.666 9.214 9.151 -2.1276 -1.1292 -0.3277 28790TIP3 H242945 8.737 9.140 9.262 -0.0634 0.3818 -0.5993 28791TIP3 OH242946 4.611 5.525 2.683 0.0548 0.5284 -0.3234 28791TIP3 H142947 4.636 5.591 2.618 -0.2447 0.5858 -0.3828 28791TIP3 H242948 4.693 5.482 2.706 0.3951 1.5266 0.3888 28792TIP3 OH242949 9.687 5.783 1.035 -0.6879 -0.1454 0.2380 28792TIP3 H142950 9.770 5.742 1.014 -0.6609 0.6700 -1.5080 28792TIP3 H242951 9.701 5.826 1.119 0.4960 -0.4072 0.1911 28793TIP3 OH242952 2.466 3.036 2.336 0.0678 -0.2359 0.4736 28793TIP3 H142953 2.482 3.084 2.418 -1.5274 0.2141 0.5591 28793TIP3 H242954 2.480 3.101 2.267 -1.7907 0.3332 0.5756 28794TIP3 OH242955 5.583 2.841 9.811 0.3901 0.0020 -0.4084 28794TIP3 H142956 5.664 2.843 9.862 0.6921 -1.4174 -0.7880 28794TIP3 H242957 5.610 2.811 9.724 -0.7885 -2.7095 0.0509 28795TIP3 OH242958 1.269 3.298 2.630 -0.2925 -0.2416 1.2985 28795TIP3 H142959 1.323 3.374 2.650 -0.6096 0.3177 0.1600 28795TIP3 H242960 1.192 3.335 2.585 0.3911 -1.3374 -0.9378 28796TIP3 OH242961 7.411 7.244 8.890 0.1328 -0.2255 -0.3712 28796TIP3 H142962 7.435 7.325 8.846 1.2779 0.3288 1.1930 28796TIP3 H242963 7.495 7.205 8.915 -0.3264 1.1354 4.1712 28797TIP3 OH242964 4.581 11.154 9.737 0.5538 0.3606 -0.2733 28797TIP3 H142965 4.590 11.226 9.675 2.4780 0.5923 0.2259 28797TIP3 H242966 4.591 11.195 9.823 -0.4286 -0.2102 0.1336 28798TIP3 OH242967 5.089 2.556 2.625 -0.1954 -0.1681 -0.0679 28798TIP3 H142968 5.141 2.633 2.601 1.0996 -0.8535 0.4437 28798TIP3 H242969 5.040 2.534 2.547 -0.9848 1.4820 -0.0766 28799TIP3 OH242970 1.892 4.354 10.058 0.1824 1.0428 0.0700 28799TIP3 H142971 1.970 4.348 10.113 0.4420 -0.2206 -0.4074 28799TIP3 H242972 1.913 4.422 9.994 0.7693 0.9471 0.1526 28800TIP3 OH242973 10.047 3.740 3.890 -0.0382 -0.1584 0.1267 28800TIP3 H142974 9.973 3.745 3.830 -0.9250 1.0616 1.2666 28800TIP3 H242975 10.106 3.811 3.863 -0.5103 0.4882 0.7718 28801TIP3 OH242976 3.770 10.328 11.044 -0.3492 0.5568 0.0030 28801TIP3 H142977 3.763 10.264 10.973 1.3174 -1.1616 1.2740 28801TIP3 H242978 3.865 10.342 11.055 -0.5166 0.4210 2.1428 28802TIP3 OH242979 5.626 10.889 12.500 0.0727 -0.3734 0.2958 28802TIP3 H142980 5.701 10.884 12.560 0.4878 0.1449 -0.1697 28802TIP3 H242981 5.617 10.982 12.481 -0.4688 -0.4736 0.0641 28803TIP3 OH242982 1.349 8.633 10.271 -0.1052 0.1661 -0.3337 28803TIP3 H142983 1.444 8.642 10.279 -0.1410 -0.5488 1.4613 28803TIP3 H242984 1.321 8.711 10.225 0.9998 2.1741 2.1617 28804TIP3 OH242985 9.811 0.002 0.602 0.3583 -0.1445 -0.1658 28804TIP3 H142986 9.755 0.072 0.634 -0.9386 -0.9454 -0.6321 28804TIP3 H242987 9.823 0.021 0.509 0.3899 -0.2856 -0.1906 28805TIP3 OH242988 10.896 3.813 3.644 0.0067 -0.2188 0.1859 28805TIP3 H142989 10.885 3.722 3.619 1.6539 -0.2730 -0.4206 28805TIP3 H242990 10.811 3.838 3.680 -0.1859 -2.2585 1.2636 28806TIP3 OH242991 3.632 0.519 2.568 0.1559 0.4079 0.6925 28806TIP3 H142992 3.671 0.517 2.655 0.3502 0.4524 0.6080 28806TIP3 H242993 3.640 0.610 2.540 0.5135 0.3029 0.4425 28807TIP3 OH242994 9.343 10.895 10.126 0.3707 0.1075 -0.3383 28807TIP3 H142995 9.382 10.980 10.146 -1.3649 0.8967 -0.0906 28807TIP3 H242996 9.337 10.893 10.030 2.0671 -0.5517 -0.4600 28808TIP3 OH242997 0.161 8.507 0.368 -0.0036 -0.0512 -0.0740 28808TIP3 H142998 0.177 8.448 0.295 1.1437 1.7195 -1.3207 28808TIP3 H242999 0.067 8.497 0.386 -0.5157 0.0802 -2.3589 28809TIP3 OH243000 10.338 4.519 10.805 0.0373 0.6381 -0.2502 28809TIP3 H143001 10.257 4.505 10.854 -0.4889 0.2717 -1.2029 28809TIP3 H243002 10.385 4.435 10.811 0.1792 0.7305 -0.0227 28810TIP3 OH243003 3.035 4.678 0.760 0.0338 0.0139 -0.2548 28810TIP3 H143004 3.034 4.772 0.776 -0.6563 -0.0825 0.2962 28810TIP3 H243005 3.123 4.650 0.787 -0.0458 0.3641 0.3860 28811TIP3 OH243006 11.038 10.912 12.215 -0.3068 -0.4288 -0.0496 28811TIP3 H143007 11.104 10.845 12.235 0.1578 0.4098 1.4257 28811TIP3 H243008 11.026 10.958 12.298 -1.1326 0.8655 -0.8563 28812TIP3 OH243009 4.979 3.795 7.990 0.6850 0.6750 0.7058 28812TIP3 H143010 4.984 3.722 7.929 -0.7910 -0.1132 1.4948 28812TIP3 H243011 5.057 3.847 7.971 1.5487 -0.8731 -0.1528 28813TIP3 OH243012 1.071 4.402 11.252 -0.0947 -0.0093 0.4183 28813TIP3 H143013 1.124 4.445 11.319 -0.7126 -0.6767 1.3744 28813TIP3 H243014 1.012 4.471 11.220 0.6685 0.4829 0.0626 28814TIP3 OH243015 4.529 6.522 4.683 -0.0271 -0.2145 -0.2621 28814TIP3 H143016 4.606 6.468 4.661 -1.0997 -1.1628 -1.9770 28814TIP3 H243017 4.565 6.608 4.702 1.5559 -0.9201 0.1027 28815TIP3 OH243018 6.257 0.505 2.972 0.2431 -0.0876 0.1840 28815TIP3 H143019 6.242 0.431 2.913 0.3226 -0.5091 0.6777 28815TIP3 H243020 6.218 0.476 3.055 2.7222 -0.7636 1.2205 28816TIP3 OH243021 10.353 10.072 1.451 0.2094 0.2046 -0.2914 28816TIP3 H143022 10.326 10.100 1.363 0.4595 2.0244 0.1834 28816TIP3 H243023 10.291 10.114 1.510 2.1997 2.0448 0.6224 28817TIP3 OH243024 0.634 7.399 2.544 -0.4093 0.1970 -0.0945 28817TIP3 H143025 0.580 7.434 2.615 -1.1039 0.3189 -0.6701 28817TIP3 H243026 0.641 7.305 2.564 -1.5256 0.0221 -0.4340 28818TIP3 OH243027 1.089 3.113 10.913 0.2397 0.3963 0.0122 28818TIP3 H143028 1.102 3.031 10.960 1.2532 -0.9435 -2.4281 28818TIP3 H243029 1.161 3.169 10.942 1.5718 -0.8437 -0.8199 28819TIP3 OH243030 10.824 10.183 10.003 -0.4975 0.3496 0.1334 28819TIP3 H143031 10.877 10.161 10.080 0.3964 0.7448 -0.3638 28819TIP3 H243032 10.870 10.143 9.929 -0.2116 1.7309 -0.4613 28820TIP3 OH243033 7.607 6.473 11.171 -0.4359 0.1640 0.0065 28820TIP3 H143034 7.609 6.393 11.223 0.9826 0.3661 0.2984 28820TIP3 H243035 7.582 6.444 11.083 2.4079 -1.0220 -0.5120 28821TIP3 OH243036 7.010 11.727 0.864 0.0255 -0.2455 0.3692 28821TIP3 H143037 6.980 11.721 0.774 3.1242 -1.7935 -0.7238 28821TIP3 H243038 7.040 11.817 0.874 -0.4609 -0.0307 -0.1113 28822TIP3 OH243039 7.780 11.130 8.495 -0.2918 -0.1275 -0.0553 28822TIP3 H143040 7.873 11.137 8.471 0.1641 0.7140 1.7128 28822TIP3 H243041 7.774 11.045 8.539 -0.1730 0.1504 0.5054 28823TIP3 OH243042 9.897 2.445 1.432 -0.1786 -0.7027 -0.3119 28823TIP3 H143043 9.967 2.453 1.367 0.1986 0.1083 0.1803 28823TIP3 H243044 9.940 2.460 1.516 -1.0706 0.7055 -0.0656 28824TIP3 OH243045 5.889 7.236 0.116 -0.5837 -0.0066 -0.4229 28824TIP3 H143046 5.896 7.205 0.025 -1.5507 0.2159 -0.5865 28824TIP3 H243047 5.974 7.275 0.134 0.8872 -3.1742 -0.0129 28825TIP3 OH243048 11.610 10.599 9.013 0.3453 0.0610 0.7856 28825TIP3 H143049 11.548 10.669 9.036 1.1174 0.5916 1.3188 28825TIP3 H243050 11.601 10.535 9.084 -0.4798 -0.4724 0.2121 28826TIP3 OH243051 9.502 0.336 0.089 0.4009 0.0844 -0.5101 28826TIP3 H143052 9.563 0.395 0.133 -0.2608 -0.2391 0.9016 28826TIP3 H243053 9.494 0.370 0.001 1.3486 1.0927 -0.2225 28827TIP3 OH243054 8.760 11.395 10.577 -0.3469 0.4058 -0.1194 28827TIP3 H143055 8.822 11.329 10.547 0.0140 -0.6435 2.6545 28827TIP3 H243056 8.698 11.347 10.632 -1.4633 2.0294 0.1409 28828TIP3 OH243057 5.854 3.311 5.154 0.7741 0.3369 -0.2650 28828TIP3 H143058 5.847 3.392 5.103 -1.2430 0.7414 0.5525 28828TIP3 H243059 5.889 3.338 5.239 2.3580 -0.0621 -0.7422 28829TIP3 OH243060 1.416 7.757 0.516 -0.4403 -0.4092 0.4014 28829TIP3 H143061 1.436 7.739 0.608 -1.5488 -4.6995 -0.0139 28829TIP3 H243062 1.470 7.695 0.467 -0.1089 1.5500 -1.9424 28830TIP3 OH243063 7.627 8.322 4.347 -1.0149 -0.3077 0.3181 28830TIP3 H143064 7.673 8.304 4.429 -1.5433 -2.5063 0.1809 28830TIP3 H243065 7.535 8.308 4.368 -1.1406 -1.0277 -0.6912 28831TIP3 OH243066 5.008 10.998 11.212 0.0106 -0.0532 0.6406 28831TIP3 H143067 5.090 10.950 11.202 -0.2135 -0.4028 0.4468 28831TIP3 H243068 4.945 10.932 11.239 -0.2333 0.1907 0.6752 28832TIP3 OH243069 3.353 2.718 8.033 -0.8301 -0.0728 -0.0069 28832TIP3 H143070 3.311 2.732 7.948 -1.9361 -4.5048 -0.4461 28832TIP3 H243071 3.283 2.684 8.089 0.3467 0.7307 2.0580 28833TIP3 OH243072 2.881 0.720 9.234 0.1153 -0.3801 0.2956 28833TIP3 H143073 2.965 0.765 9.234 0.3764 -0.7524 2.5164 28833TIP3 H243074 2.816 0.790 9.228 0.5582 0.0465 0.4351 28834TIP3 OH243075 5.511 6.498 10.896 0.1136 0.6204 0.1962 28834TIP3 H143076 5.571 6.569 10.873 2.0625 -0.2870 2.2210 28834TIP3 H243077 5.558 6.418 10.874 -0.5234 -0.1119 1.4336 28835TIP3 OH243078 1.967 3.261 0.489 -0.4919 0.0014 -1.2566 28835TIP3 H143079 1.992 3.254 0.581 -2.9200 1.8961 -0.3283 28835TIP3 H243080 1.921 3.179 0.470 0.9136 -0.8417 -1.1483 28836TIP3 OH243081 10.969 11.522 4.353 0.7120 -0.7277 0.5937 28836TIP3 H143082 11.021 11.486 4.281 2.7188 1.8601 0.5932 28836TIP3 H243083 11.012 11.488 4.432 3.8186 2.7448 0.6546 28837TIP3 OH243084 1.614 2.974 0.583 0.7014 -0.2481 0.5323 28837TIP3 H143085 1.548 2.905 0.571 1.4493 -0.7127 -1.2723 28837TIP3 H243086 1.646 2.960 0.672 -0.8623 -0.6856 1.0676 28838TIP3 OH243087 1.313 9.003 12.167 0.0300 -0.1717 -0.2025 28838TIP3 H143088 1.249 9.062 12.205 -0.5698 -0.1824 -1.1697 28838TIP3 H243089 1.262 8.927 12.137 0.7069 -0.9265 0.4832 28839TIP3 OH243090 0.478 1.156 1.037 0.3533 -0.4201 0.6614 28839TIP3 H143091 0.533 1.091 1.080 1.3787 0.7690 1.2402 28839TIP3 H243092 0.539 1.225 1.011 -0.9135 1.2725 1.9193 28840TIP3 OH243093 10.076 2.397 1.668 -0.1814 0.1351 -0.7638 28840TIP3 H143094 10.115 2.465 1.613 -0.0957 -1.2318 -2.4637 28840TIP3 H243095 10.150 2.359 1.716 0.4506 -1.3729 -2.7914 28841TIP3 OH243096 6.649 2.531 12.628 -0.4445 0.4535 -0.2604 28841TIP3 H143097 6.585 2.557 12.562 0.7784 -1.2165 -2.1882 28841TIP3 H243098 6.733 2.558 12.592 0.1920 0.2148 0.9921 28842TIP3 OH243099 9.088 3.490 10.073 -0.2253 0.2413 -0.1173 28842TIP3 H143100 9.037 3.563 10.110 1.2591 1.5656 -0.5763 28842TIP3 H243101 9.050 3.476 9.987 -0.2869 0.7456 -0.1773 28843TIP3 OH243102 5.213 2.689 12.018 0.1773 0.1299 -0.1386 28843TIP3 H143103 5.139 2.644 11.977 -0.5381 2.2078 -1.3248 28843TIP3 H243104 5.286 2.627 12.011 -1.3240 -1.8386 0.7557 28844TIP3 OH243105 8.476 10.903 4.348 -0.0906 -0.2848 0.3481 28844TIP3 H143106 8.523 10.984 4.368 -0.2045 -0.0236 -0.3961 28844TIP3 H243107 8.503 10.842 4.417 0.1665 0.3167 0.7907 28845TIP3 OH243108 2.980 2.611 12.368 0.4025 0.2018 -0.3426 28845TIP3 H143109 3.026 2.695 12.361 0.1253 0.5292 1.4575 28845TIP3 H243110 2.914 2.625 12.436 -1.3533 -0.7298 -1.7676 28846TIP3 OH243111 1.494 2.846 9.543 -0.1649 -0.0684 0.0457 28846TIP3 H143112 1.439 2.820 9.617 0.1679 -1.3835 -0.1446 28846TIP3 H243113 1.490 2.772 9.483 1.7966 -0.1937 0.0119 28847TIP3 OH243114 5.028 9.039 4.630 -0.5201 0.5217 -0.1463 28847TIP3 H143115 4.950 8.988 4.610 -0.9906 0.6374 1.2827 28847TIP3 H243116 5.005 9.129 4.605 -1.8662 1.0419 2.6092 28848TIP3 OH243117 9.497 2.141 2.586 -0.3568 0.3569 0.0400 28848TIP3 H143118 9.404 2.117 2.578 -0.2698 0.0646 -0.1087 28848TIP3 H243119 9.497 2.237 2.586 -0.6224 0.3587 -0.3668 28849TIP3 OH243120 4.677 3.463 3.922 0.6603 -0.2869 0.0390 28849TIP3 H143121 4.689 3.398 3.853 1.4247 0.3914 -0.4903 28849TIP3 H243122 4.692 3.416 4.003 -1.1135 -1.3120 -0.1742 28850TIP3 OH243123 0.530 2.858 9.522 0.1667 0.2247 0.2277 28850TIP3 H143124 0.619 2.883 9.500 0.3430 0.7740 1.4888 28850TIP3 H243125 0.491 2.936 9.561 -0.4099 -0.4058 0.9626 28851TIP3 OH243126 2.861 11.269 1.845 -0.1110 0.5643 0.4886 28851TIP3 H143127 2.774 11.229 1.837 0.6741 -0.9170 -1.3027 28851TIP3 H243128 2.855 11.324 1.923 -2.5208 0.1707 0.6518 28852TIP3 OH243129 1.543 0.383 2.126 0.5937 -0.4594 -0.0317 28852TIP3 H143130 1.580 0.417 2.207 3.1901 0.7031 -1.5882 28852TIP3 H243131 1.497 0.303 2.152 0.7543 0.2409 2.6405 28853TIP3 OH243132 7.269 0.676 1.369 -0.8971 0.0838 -0.3444 28853TIP3 H143133 7.341 0.668 1.305 -0.9404 0.1967 -0.4069 28853TIP3 H243134 7.218 0.751 1.338 -1.6191 -0.6119 -0.8819 28854TIP3 OH243135 8.629 2.852 2.554 -0.0451 -0.2688 -0.0263 28854TIP3 H143136 8.666 2.764 2.548 -0.0702 -0.3068 0.4011 28854TIP3 H243137 8.572 2.859 2.477 0.5137 -0.3600 -0.4569 28855TIP3 OH243138 2.663 7.169 11.913 -0.4558 0.3057 0.2659 28855TIP3 H143139 2.663 7.126 11.999 2.7363 1.5186 1.0289 28855TIP3 H243140 2.720 7.114 11.859 1.6484 2.0728 0.5296 28856TIP3 OH243141 6.987 10.510 9.742 -0.3430 -0.4279 -0.3336 28856TIP3 H143142 6.994 10.595 9.698 -0.2356 -1.1054 -1.6350 28856TIP3 H243143 6.926 10.526 9.814 -1.2622 0.4681 -1.2848 28857TIP3 OH243144 0.976 7.029 11.207 0.5384 -0.2193 0.1113 28857TIP3 H143145 1.034 7.027 11.283 -0.2747 2.1623 0.8787 28857TIP3 H243146 0.909 7.093 11.230 0.0247 0.2606 -2.4586 28858TIP3 OH243147 9.492 7.333 4.421 -0.3806 0.6498 -0.0561 28858TIP3 H143148 9.505 7.280 4.499 1.2234 1.2231 0.1164 28858TIP3 H243149 9.495 7.424 4.453 -0.6561 0.8787 -0.6594 28859TIP3 OH243150 0.255 1.325 8.955 0.7579 0.7331 -0.1112 28859TIP3 H143151 0.313 1.397 8.979 1.3376 0.5696 -0.9865 28859TIP3 H243152 0.228 1.345 8.865 1.2101 -0.3078 -0.4956 28860TIP3 OH243153 6.158 9.614 10.952 -0.5197 0.0110 -0.0931 28860TIP3 H143154 6.120 9.537 10.992 -0.7889 -0.0440 -0.4506 28860TIP3 H243155 6.115 9.688 10.995 -0.5057 -0.0415 0.0114 28861TIP3 OH243156 6.160 9.471 2.997 0.2890 0.2533 0.4993 28861TIP3 H143157 6.211 9.446 3.075 -0.0556 0.8145 0.9072 28861TIP3 H243158 6.084 9.517 3.032 -1.8033 -2.5848 0.0750 28862TIP3 OH243159 3.044 1.432 3.618 0.0792 0.1817 0.5791 28862TIP3 H143160 3.008 1.471 3.697 2.2478 -0.5815 2.0455 28862TIP3 H243161 3.022 1.339 3.624 0.5663 0.0575 0.4889 28863TIP3 OH243162 8.261 3.787 0.782 0.1058 -0.2848 0.1739 28863TIP3 H143163 8.187 3.749 0.830 -0.2048 -0.7397 -0.6562 28863TIP3 H243164 8.265 3.878 0.813 -3.0931 0.9045 -2.3396 28864TIP3 OH243165 11.654 3.161 4.108 0.3644 0.0832 -0.2725 28864TIP3 H143166 11.737 3.117 4.127 -0.5361 -1.8566 -0.5936 28864TIP3 H243167 11.612 3.170 4.194 -0.5889 -2.1730 -0.4431 28865TIP3 OH243168 1.274 0.942 9.027 0.4474 -0.3505 0.3165 28865TIP3 H143169 1.207 0.943 9.096 0.9639 0.4561 0.8178 28865TIP3 H243170 1.325 1.021 9.042 1.7602 -1.1479 0.1709 28866TIP3 OH243171 2.814 3.821 2.282 -0.3929 0.6027 0.4390 28866TIP3 H143172 2.752 3.794 2.349 -1.0417 2.4343 0.6454 28866TIP3 H243173 2.900 3.795 2.317 -0.8280 0.3485 1.3515 28867TIP3 OH243174 1.548 9.576 0.603 0.6543 -0.1522 -0.2694 28867TIP3 H143175 1.458 9.560 0.631 0.7420 -0.5508 -0.1971 28867TIP3 H243176 1.559 9.671 0.606 0.5794 -0.1689 0.7974 28868TIP3 OH243177 11.701 11.134 3.377 0.1084 -0.5415 0.1848 28868TIP3 H143178 11.618 11.164 3.417 -0.2791 -0.3487 -0.7477 28868TIP3 H243179 11.675 11.062 3.321 0.7791 -1.3722 0.9234 28869TIP3 OH243180 3.213 1.781 10.196 -0.2567 0.5956 0.3733 28869TIP3 H143181 3.265 1.772 10.276 -0.6845 0.8536 0.6804 28869TIP3 H243182 3.152 1.853 10.214 -0.1596 0.8563 -0.2889 28870TIP3 OH243183 2.742 1.132 3.796 0.5760 0.0879 -0.0134 28870TIP3 H143184 2.802 1.165 3.729 2.0992 -1.2329 0.6373 28870TIP3 H243185 2.793 1.066 3.843 -1.3734 -1.0292 0.6385 28871TIP3 OH243186 8.778 3.366 10.646 -0.3008 0.0945 -0.0504 28871TIP3 H143187 8.732 3.445 10.618 -0.0825 0.3154 0.2026 28871TIP3 H243188 8.870 3.382 10.622 -0.4829 -0.7162 -1.3518 28872TIP3 OH243189 4.943 1.093 10.334 0.1775 0.6941 0.3483 28872TIP3 H143190 4.863 1.071 10.383 0.2185 2.2862 1.1971 28872TIP3 H243191 4.913 1.110 10.245 -0.0849 -0.9242 0.0938 28873TIP3 OH243192 4.911 6.528 4.073 0.0034 -0.0761 -0.5578 28873TIP3 H143193 4.963 6.491 4.145 -0.3560 2.4098 1.0907 28873TIP3 H243194 4.975 6.550 4.006 0.6122 -0.4623 -0.1205 28874TIP3 OH243195 2.703 6.800 11.343 0.0499 0.3319 -0.6912 28874TIP3 H143196 2.754 6.775 11.266 -0.4128 0.1490 -0.9385 28874TIP3 H243197 2.757 6.866 11.387 0.6149 -0.0412 -0.8163 28875TIP3 OH243198 10.781 10.697 9.251 -0.2563 -0.1115 -0.6669 28875TIP3 H143199 10.800 10.783 9.214 1.1598 0.4856 1.2323 28875TIP3 H243200 10.858 10.645 9.229 -0.9946 -0.8384 -1.5854 28876TIP3 OH243201 8.113 1.714 12.317 -0.1659 0.2591 -0.2185 28876TIP3 H143202 8.112 1.787 12.379 1.1300 0.9745 -0.9835 28876TIP3 H243203 8.036 1.662 12.339 0.5991 0.0932 2.4542 28877TIP3 OH243204 0.834 7.007 2.977 -0.4002 0.3658 -0.0754 28877TIP3 H143205 0.762 7.040 2.923 -1.3291 0.4892 1.1958 28877TIP3 H243206 0.867 7.085 3.022 -2.6156 -0.2635 2.9618 28878TIP3 OH243207 7.006 3.969 5.448 -0.4918 -0.4738 0.7092 28878TIP3 H143208 6.960 3.888 5.471 -0.5560 -0.4800 0.5576 28878TIP3 H243209 6.991 3.979 5.354 -1.7777 0.5228 0.9811 28879TIP3 OH243210 2.955 8.399 12.861 -0.6373 0.3682 0.8664 28879TIP3 H143211 2.980 8.487 12.892 1.6328 -0.0371 0.3253 28879TIP3 H243212 3.009 8.339 12.913 -2.6478 -0.8176 1.7150 28880TIP3 OH243213 1.522 1.772 3.860 0.0241 0.2113 0.2887 28880TIP3 H143214 1.610 1.801 3.837 1.3154 -3.8229 -0.6812 28880TIP3 H243215 1.526 1.754 3.954 -0.2400 1.2646 0.5198 28881TIP3 OH243216 7.381 4.863 11.373 0.2641 -0.5289 0.4132 28881TIP3 H143217 7.391 4.957 11.354 0.1531 -0.7952 -1.0683 28881TIP3 H243218 7.429 4.851 11.455 -0.9302 1.0768 1.4159 28882TIP3 OH243219 5.727 10.699 0.092 0.2519 -0.3619 -0.3588 28882TIP3 H143220 5.772 10.639 0.151 2.0572 1.1890 -0.0387 28882TIP3 H243221 5.668 10.749 0.149 1.5180 0.6914 0.0700 28883TIP3 OH243222 5.199 8.021 0.301 0.3385 0.6702 0.6603 28883TIP3 H143223 5.241 8.044 0.384 0.2580 0.6607 0.7039 28883TIP3 H243224 5.147 7.943 0.321 1.9896 -0.6522 0.1182 28884TIP3 OH243225 7.904 3.357 9.868 -0.6140 0.2875 -0.4160 28884TIP3 H143226 7.842 3.421 9.832 -0.5720 -0.4743 -1.9086 28884TIP3 H243227 7.902 3.284 9.807 0.8229 -0.3040 0.1888 28885TIP3 OH243228 10.343 1.770 11.754 0.5563 -0.4098 0.3822 28885TIP3 H143229 10.338 1.763 11.850 -0.3800 0.6690 0.4466 28885TIP3 H243230 10.253 1.791 11.728 0.8915 -0.2795 -0.6972 28886TIP3 OH243231 2.382 2.620 11.329 -0.2490 0.3806 -0.3920 28886TIP3 H143232 2.390 2.693 11.268 0.6992 2.2147 1.8273 28886TIP3 H243233 2.468 2.612 11.370 -0.4476 -1.7473 -0.2511 28887TIP3 OH243234 1.584 9.410 1.165 0.1258 0.9470 0.0180 28887TIP3 H143235 1.523 9.428 1.094 1.0373 1.6647 -0.6008 28887TIP3 H243236 1.661 9.463 1.145 0.3982 1.1812 1.5533 28888TIP3 OH243237 3.221 0.069 10.912 -0.1241 -0.0971 -0.0010 28888TIP3 H143238 3.266 0.139 10.865 1.4467 -2.5077 -2.4292 28888TIP3 H243239 3.277 0.051 10.988 0.9734 -0.4571 -0.8576 28889TIP3 OH243240 2.352 4.067 9.887 -0.2400 -0.3732 -0.0410 28889TIP3 H143241 2.259 4.046 9.896 -0.3373 0.6726 1.6022 28889TIP3 H243242 2.396 4.007 9.947 -0.0063 0.2082 0.3758 28890TIP3 OH243243 4.372 2.266 1.971 -0.1838 0.0972 0.3520 28890TIP3 H143244 4.361 2.359 1.994 -1.2479 0.2066 -0.5413 28890TIP3 H243245 4.431 2.267 1.896 -0.0483 0.0279 0.4567 28891TIP3 OH243246 10.275 4.949 0.218 -0.3500 -0.1105 -0.1360 28891TIP3 H143247 10.246 5.034 0.251 0.0067 0.1448 -0.4744 28891TIP3 H243248 10.196 4.895 0.219 -0.4720 0.0805 0.5376 28892TIP3 OH243249 5.756 2.496 9.594 -0.5695 -0.0706 -0.5025 28892TIP3 H143250 5.685 2.559 9.598 -0.5139 0.0640 -1.3419 28892TIP3 H243251 5.831 2.547 9.563 -0.5532 -0.5578 -1.2988 28893TIP3 OH243252 9.734 3.714 8.807 -0.2607 0.3981 0.0058 28893TIP3 H143253 9.702 3.626 8.788 -0.7217 0.3451 0.9464 28893TIP3 H243254 9.742 3.717 8.903 0.1416 1.2421 -0.0407 28894TIP3 OH243255 1.105 6.743 3.625 0.1239 -0.0632 -0.0761 28894TIP3 H143256 1.090 6.676 3.558 0.6746 -0.3432 0.0751 28894TIP3 H243257 1.035 6.731 3.688 -1.0250 0.8742 -1.1214 28895TIP3 OH243258 2.885 4.122 1.314 0.1121 0.0810 0.4589 28895TIP3 H143259 2.862 4.213 1.333 1.5445 0.1070 2.3949 28895TIP3 H243260 2.931 4.092 1.392 -1.3508 -2.7143 0.3782 28896TIP3 OH243261 0.679 0.396 2.205 0.1085 -0.2498 0.5543 28896TIP3 H143262 0.691 0.304 2.227 -1.1417 -0.4138 0.6482 28896TIP3 H243263 0.605 0.424 2.258 1.0507 1.0771 1.2256 28897TIP3 OH243264 1.484 11.172 9.059 0.4771 -0.5936 -0.1812 28897TIP3 H143265 1.491 11.250 9.114 -0.6106 0.4062 -1.3942 28897TIP3 H243266 1.574 11.141 9.050 1.0947 1.2380 -0.6663 28898TIP3 OH243267 5.069 7.202 1.485 0.4020 -0.5209 0.0478 28898TIP3 H143268 5.029 7.201 1.572 -1.5283 0.2458 -0.7588 28898TIP3 H243269 5.153 7.246 1.497 -0.3663 0.6758 1.3436 28899TIP3 OH243270 2.522 1.979 12.647 0.7144 -0.2791 -0.1991 28899TIP3 H143271 2.548 1.895 12.610 1.1922 0.1677 -0.9298 28899TIP3 H243272 2.540 2.042 12.577 -1.2746 0.2193 -0.3105 28900TIP3 OH243273 3.108 0.899 9.231 0.2711 -0.1634 -0.2575 28900TIP3 H143274 3.041 0.967 9.223 0.1802 -0.2056 0.1277 28900TIP3 H243275 3.173 0.922 9.165 0.7825 0.9332 0.5946 28901TIP3 OH243276 4.898 1.474 12.346 0.2430 -0.1664 -0.2824 28901TIP3 H143277 4.941 1.513 12.270 2.3773 -0.3011 0.7812 28901TIP3 H243278 4.963 1.413 12.381 -0.3255 0.5251 2.1361 28902TIP3 OH243279 10.130 6.879 2.357 0.4913 -0.0675 0.0365 28902TIP3 H143280 10.128 6.794 2.401 -0.2944 -0.2203 -0.2674 28902TIP3 H243281 10.199 6.869 2.291 0.4598 -0.4463 0.0534 28903TIP3 OH243282 3.644 8.670 1.219 0.5156 -0.1931 -0.0382 28903TIP3 H143283 3.638 8.761 1.246 -0.7374 -0.0975 -0.5638 28903TIP3 H243284 3.660 8.673 1.125 -0.9556 -0.4861 -0.3231 28904TIP3 OH243285 4.838 6.885 12.290 0.1387 0.5356 -0.0763 28904TIP3 H143286 4.823 6.954 12.225 -2.1460 0.4636 0.2785 28904TIP3 H243287 4.873 6.931 12.366 0.6092 0.9736 -0.5457 28905TIP3 OH243288 11.785 9.361 11.085 0.0585 0.1729 -1.0122 28905TIP3 H143289 11.844 9.402 11.149 -0.1612 0.6183 -1.0904 28905TIP3 H243290 11.781 9.269 11.111 0.4191 0.2355 -0.7260 28906TIP3 OH243291 5.130 1.336 3.636 -0.6331 0.3482 -0.3867 28906TIP3 H143292 5.096 1.294 3.557 0.4907 0.9242 -1.2123 28906TIP3 H243293 5.139 1.428 3.611 -0.4471 0.5669 0.4811 28907TIP3 OH243294 11.831 6.076 1.446 0.0979 -0.1341 -0.3095 28907TIP3 H143295 11.865 6.150 1.497 0.6179 0.4809 -1.5074 28907TIP3 H243296 11.736 6.086 1.450 0.1680 0.9207 -0.8845 28908TIP3 OH243297 8.727 11.494 0.653 -0.1590 0.3938 -0.7359 28908TIP3 H143298 8.713 11.515 0.746 2.7493 0.0438 -0.1385 28908TIP3 H243299 8.696 11.404 0.644 -0.7074 0.5193 -0.1765 28909TIP3 OH243300 11.264 10.602 11.636 0.2169 -0.0777 -0.1579 28909TIP3 H143301 11.174 10.602 11.667 0.3104 -1.3835 0.1560 28909TIP3 H243302 11.262 10.547 11.558 0.8978 -0.8162 0.3380 28910TIP3 OH243303 3.078 4.501 2.070 -0.4658 0.0882 -0.4816 28910TIP3 H143304 3.086 4.522 2.163 0.6717 0.4469 -0.6369 28910TIP3 H243305 3.030 4.418 2.067 -1.9887 0.9122 0.3255 28911TIP3 OH243306 2.211 11.123 10.699 0.0880 0.0909 0.6118 28911TIP3 H143307 2.253 11.074 10.628 0.3638 1.4244 -0.1772 28911TIP3 H243308 2.124 11.084 10.706 -0.0259 0.0789 -0.6282 28912TIP3 OH243309 0.795 1.630 9.064 0.5299 0.4248 -0.1824 28912TIP3 H143310 0.807 1.686 8.987 1.4040 1.8781 0.9500 28912TIP3 H243311 0.737 1.680 9.121 0.6139 -0.2140 0.4715 28913TIP3 OH243312 11.272 6.233 12.637 0.2378 0.1056 -0.3458 28913TIP3 H143313 11.277 6.137 12.635 0.9975 0.1503 -1.6508 28913TIP3 H243314 11.233 6.256 12.553 2.6032 1.0464 -1.2770 28914TIP3 OH243315 2.893 6.384 2.035 0.2193 0.5559 0.0162 28914TIP3 H143316 2.930 6.473 2.033 -1.9366 1.5531 0.9684 28914TIP3 H243317 2.849 6.375 1.950 1.6954 -0.2601 -0.7163 28915TIP3 OH243318 1.239 8.418 4.363 1.0571 0.6631 0.1649 28915TIP3 H143319 1.272 8.505 4.387 -0.7036 1.3838 0.1836 28915TIP3 H243320 1.288 8.357 4.418 1.1791 1.7853 1.3561 28916TIP3 OH243321 2.144 3.042 4.043 -0.1139 -0.1122 0.3845 28916TIP3 H143322 2.153 3.035 4.138 -3.8139 2.0807 1.0847 28916TIP3 H243323 2.072 2.983 4.021 0.2925 -0.1394 -1.0021 28917TIP3 OH243324 3.960 9.390 11.691 -0.2312 -0.3333 -0.0524 28917TIP3 H143325 3.875 9.425 11.663 -0.1851 0.2890 0.5685 28917TIP3 H243326 3.963 9.405 11.785 0.4469 -0.6287 -0.0172 28918TIP3 OH243327 11.314 6.373 12.930 0.1122 -0.5658 -0.3585 28918TIP3 H143328 11.299 6.326 12.848 2.1261 -1.9604 -0.0058 28918TIP3 H243329 11.226 6.397 12.960 -0.7298 -0.8070 -2.4391 28919TIP3 OH243330 7.076 5.192 0.459 -0.5122 -0.1836 0.2438 28919TIP3 H143331 7.139 5.264 0.461 -1.1190 0.4050 -0.9276 28919TIP3 H243332 7.130 5.113 0.464 0.1305 0.3166 2.1459 28920TIP3 OH243333 4.628 11.454 12.930 -0.1035 0.0903 0.3154 28920TIP3 H143334 4.656 11.525 12.872 3.0122 -0.4655 0.9677 28920TIP3 H243335 4.532 11.458 12.928 -0.0659 2.8463 -1.4099 28921TIP3 OH243336 6.974 9.595 1.484 -0.2743 0.5414 -0.8574 28921TIP3 H143337 7.028 9.553 1.551 0.9433 0.5725 -1.7778 28921TIP3 H243338 6.885 9.588 1.517 0.2969 0.6639 0.8169 28922TIP3 OH243339 9.923 2.508 11.127 0.6964 0.3296 0.0115 28922TIP3 H143340 9.896 2.598 11.149 0.8589 0.0298 1.6080 28922TIP3 H243341 9.843 2.466 11.096 0.3772 0.7502 0.2454 28923TIP3 OH243342 4.785 2.409 10.339 -0.3748 -0.1542 -0.7364 28923TIP3 H143343 4.713 2.461 10.375 -0.2778 -0.5599 0.0439 28923TIP3 H243344 4.850 2.475 10.313 0.1735 0.0936 1.1632 28924TIP3 OH243345 8.176 11.444 3.174 0.3068 -0.2736 0.2728 28924TIP3 H143346 8.114 11.478 3.239 1.0188 0.7839 0.4119 28924TIP3 H243347 8.123 11.426 3.097 -0.0992 1.1833 0.1862 28925TIP3 OH243348 5.146 7.642 2.335 -0.1343 0.2589 -0.7083 28925TIP3 H143349 5.229 7.676 2.301 -0.4272 0.3964 -1.2965 28925TIP3 H243350 5.128 7.564 2.282 0.8796 -1.2781 1.0692 28926TIP3 OH243351 1.130 11.702 9.801 0.1147 0.0817 0.2885 28926TIP3 H143352 1.044 11.667 9.824 -0.2764 0.9482 0.1983 28926TIP3 H243353 1.124 11.796 9.821 0.2539 0.6088 -1.8494 28927TIP3 OH243354 9.930 0.171 11.863 0.5940 0.4697 -0.5129 28927TIP3 H143355 9.853 0.120 11.888 0.3666 0.0723 -1.9315 28927TIP3 H243356 10.004 0.112 11.877 0.4985 0.3417 -0.5525 28928TIP3 OH243357 8.833 11.216 12.795 0.3145 0.1136 0.0172 28928TIP3 H143358 8.926 11.237 12.802 0.4390 -0.7979 1.4813 28928TIP3 H243359 8.791 11.267 12.863 0.2813 -2.1943 1.8528 28929TIP3 OH243360 4.132 8.907 4.209 -0.0440 -0.1213 -0.2095 28929TIP3 H143361 4.087 8.973 4.157 -1.3199 0.9247 2.0797 28929TIP3 H243362 4.188 8.956 4.268 -1.0835 -1.0288 1.6044 28930TIP3 OH243363 1.045 9.426 12.793 0.1994 0.0930 0.2684 28930TIP3 H143364 1.028 9.338 12.760 1.0895 0.7247 -2.1169 28930TIP3 H243365 1.120 9.416 12.851 0.4632 -0.6970 -0.1947 28931TIP3 OH243366 0.424 4.088 11.270 0.4644 -0.0352 0.6236 28931TIP3 H143367 0.410 4.048 11.184 0.8783 1.1332 -0.0116 28931TIP3 H243368 0.338 4.118 11.297 0.5054 0.5906 0.0896 28932TIP3 OH243369 0.744 6.514 0.154 0.6873 0.3913 -0.4200 28932TIP3 H143370 0.756 6.458 0.077 0.7010 0.8249 -0.7375 28932TIP3 H243371 0.750 6.603 0.119 0.5079 0.5887 0.0570 28933TIP3 OH243372 10.233 0.927 3.616 -0.3222 0.0154 0.3314 28933TIP3 H143373 10.178 0.993 3.657 0.2885 0.9925 -0.3987 28933TIP3 H243374 10.246 0.958 3.526 -0.6403 -1.4663 -0.2654 28934TIP3 OH243375 8.310 11.647 5.117 -0.1377 0.1131 0.4368 28934TIP3 H143376 8.310 11.637 5.022 -0.4041 -0.0893 0.4567 28934TIP3 H243377 8.370 11.720 5.134 0.9752 -0.7071 0.2024 28935TIP3 OH243378 8.642 9.326 2.202 -0.5710 -0.0090 -0.2937 28935TIP3 H143379 8.590 9.252 2.171 -1.0123 0.6157 -1.0749 28935TIP3 H243380 8.577 9.394 2.221 -0.2447 -0.1007 1.2632 28936TIP3 OH243381 5.201 8.429 0.565 0.0774 -0.5467 -0.1077 28936TIP3 H143382 5.140 8.356 0.552 1.3369 -1.5275 -0.7487 28936TIP3 H243383 5.232 8.418 0.655 -0.1263 -0.4974 -0.0314 28937TIP3 OH243384 3.639 11.701 2.524 -0.3588 0.2112 -0.8868 28937TIP3 H143385 3.553 11.662 2.511 -0.3258 0.2105 -1.1065 28937TIP3 H243386 3.698 11.626 2.532 -0.6341 0.1652 1.1448 28938TIP3 OH243387 10.075 4.424 10.933 -0.0135 0.2212 -0.2169 28938TIP3 H143388 10.033 4.478 10.867 1.0132 0.3018 -0.8271 28938TIP3 H243389 10.036 4.451 11.016 0.0653 1.4849 -0.5799 28939TIP3 OH243390 8.699 1.189 2.497 -0.2611 0.0171 -0.3641 28939TIP3 H143391 8.623 1.132 2.488 -0.7254 0.4309 0.7670 28939TIP3 H243392 8.774 1.131 2.482 -0.7272 -0.9150 0.7289 28940TIP3 OH243393 11.388 9.907 2.935 0.2990 0.4371 -0.5504 28940TIP3 H143394 11.315 9.912 2.873 0.8914 0.0430 -1.2986 28940TIP3 H243395 11.420 9.997 2.942 0.0077 0.5409 -0.5451 28941TIP3 OH243396 6.675 11.238 0.154 -0.0730 -0.1639 0.8596 28941TIP3 H143397 6.694 11.179 0.227 -1.2193 -0.7843 0.6766 28941TIP3 H243398 6.579 11.243 0.151 -0.0275 0.4126 -0.1575 28942TIP3 OH243399 1.118 7.431 0.773 0.0341 0.7041 -0.3769 28942TIP3 H143400 1.069 7.356 0.739 -0.0101 -0.1263 1.4010 28942TIP3 H243401 1.051 7.495 0.796 -0.0429 0.5964 -0.3007 28943TIP3 OH243402 3.042 11.789 11.808 0.0070 -0.1614 -0.5659 28943TIP3 H143403 3.011 11.754 11.725 3.4363 -0.1963 -2.0011 28943TIP3 H243404 3.091 11.867 11.785 0.0561 0.5167 1.5979 28944TIP3 OH243405 7.316 3.494 12.963 0.1721 -0.1481 -0.2894 28944TIP3 H143406 7.304 3.556 12.891 0.3023 -0.8673 -0.9561 28944TIP3 H243407 7.410 3.476 12.964 0.1018 -0.5352 -0.2842 28945TIP3 OH243408 10.357 5.472 3.399 -0.2034 -0.3254 -0.2925 28945TIP3 H143409 10.360 5.527 3.477 -0.4487 2.0453 -1.8305 28945TIP3 H243410 10.423 5.405 3.413 -0.8919 -0.5490 2.3106 28946TIP3 OH243411 10.625 7.164 12.897 -0.3868 -0.1578 -0.4779 28946TIP3 H143412 10.714 7.167 12.863 0.1000 -0.8863 0.6511 28946TIP3 H243413 10.570 7.146 12.821 0.6092 -1.3537 -0.9396 28947TIP3 OH243414 10.046 5.742 12.913 -0.0722 0.4674 -0.5909 28947TIP3 H143415 9.960 5.705 12.890 -0.3383 0.6758 0.0335 28947TIP3 H243416 10.109 5.686 12.868 -0.5683 1.0413 -2.0662 28948TIP3 OH243417 7.696 3.150 8.581 0.0045 0.5624 0.5415 28948TIP3 H143418 7.756 3.099 8.635 0.7122 0.9747 0.1513 28948TIP3 H243419 7.687 3.100 8.500 -2.4327 -0.9644 1.6500 28949TIP3 OH243420 5.618 7.588 11.656 -0.3552 -0.2808 -0.7499 28949TIP3 H143421 5.661 7.550 11.580 0.9260 2.6239 -1.6063 28949TIP3 H243422 5.684 7.584 11.725 -0.3392 0.0604 -0.7444 28950TIP3 OH243423 11.697 10.850 12.880 0.7989 0.0050 0.5316 28950TIP3 H143424 11.725 10.921 12.822 0.1100 -0.7629 -0.7705 28950TIP3 H243425 11.635 10.800 12.829 1.9297 -2.0931 1.0921 28951TIP3 OH243426 7.889 8.034 3.383 -0.1787 0.3722 -0.2868 28951TIP3 H143427 7.956 8.081 3.334 -0.3632 -0.0515 -0.9682 28951TIP3 H243428 7.934 7.958 3.419 -0.4879 -0.4636 -1.5932 28952TIP3 OH243429 5.464 9.837 2.690 -0.0109 -0.0976 0.0354 28952TIP3 H143430 5.452 9.904 2.757 0.0245 -0.7805 0.7320 28952TIP3 H243431 5.529 9.875 2.630 1.6468 -0.3581 1.5937 28953TIP3 OH243432 2.822 2.619 0.748 0.2192 -0.4811 0.3420 28953TIP3 H143433 2.909 2.611 0.708 -0.2345 -0.7124 -0.6418 28953TIP3 H243434 2.805 2.533 0.786 0.5080 -0.3700 0.7244 28954TIP3 OH243435 11.895 10.874 1.356 -1.1458 0.0839 0.1494 28954TIP3 H143436 11.804 10.891 1.381 -1.4446 1.2312 -1.5539 28954TIP3 H243437 11.898 10.890 1.262 0.1423 -2.9905 -0.4781 28955TIP3 OH243438 3.179 0.259 4.735 -0.0110 -0.2484 0.4538 28955TIP3 H143439 3.173 0.230 4.826 0.3203 -0.3388 0.4457 28955TIP3 H243440 3.254 0.318 4.733 -0.2496 0.0579 0.3196 28956TIP3 OH243441 9.166 8.813 2.121 -0.0924 -0.2547 0.3030 28956TIP3 H143442 9.188 8.731 2.165 -1.3968 0.2305 2.0088 28956TIP3 H243443 9.075 8.830 2.147 0.2178 1.8459 0.1999 28957TIP3 OH243444 4.145 10.258 2.941 -0.6145 -0.3267 -0.8070 28957TIP3 H143445 4.103 10.299 3.018 0.7470 -0.5706 0.0990 28957TIP3 H243446 4.161 10.331 2.881 -0.9608 -0.0071 -0.5183 28958TIP3 OH243447 9.870 2.871 2.356 -0.0529 0.0188 -0.1684 28958TIP3 H143448 9.776 2.888 2.347 -0.6212 -2.5120 0.1492 28958TIP3 H243449 9.881 2.849 2.449 0.7512 -0.1691 -0.3036 28959TIP3 OH243450 0.136 10.750 4.142 0.2986 -0.3087 -0.1400 28959TIP3 H143451 0.125 10.843 4.123 -0.4800 -0.7611 -2.0701 28959TIP3 H243452 0.093 10.738 4.227 0.3760 1.0678 0.1202 28960TIP3 OH243453 8.402 5.738 8.994 0.1117 0.4822 0.4618 28960TIP3 H143454 8.423 5.667 9.054 -0.7273 -0.6391 -0.5271 28960TIP3 H243455 8.488 5.771 8.967 0.6013 -1.3461 -0.4130 28961TIP3 OH243456 1.966 7.699 0.363 0.0794 0.0584 0.3410 28961TIP3 H143457 2.008 7.648 0.432 -0.8101 -1.0418 0.1047 28961TIP3 H243458 1.880 7.723 0.399 -0.7029 -1.1737 -0.6250 28962TIP3 OH243459 3.628 11.728 1.537 0.6048 -0.5107 0.1398 28962TIP3 H143460 3.621 11.714 1.443 0.8872 -0.2255 0.0780 28962TIP3 H243461 3.722 11.726 1.556 0.5237 -1.2798 0.5264 28963TIP3 OH243462 6.170 2.796 2.117 0.1438 1.0678 -0.3476 28963TIP3 H143463 6.099 2.750 2.161 -0.8102 3.1901 0.4623 28963TIP3 H243464 6.224 2.727 2.079 -2.7226 -0.6309 -1.6366 28964TIP3 OH243465 9.227 4.208 10.725 -0.1930 -0.2352 0.2739 28964TIP3 H143466 9.198 4.117 10.723 0.6805 -0.6004 1.9831 28964TIP3 H243467 9.212 4.240 10.636 -1.1985 -1.8160 -0.1742 28965TIP3 OH243468 4.870 9.218 3.979 0.2210 0.0780 -0.0665 28965TIP3 H143469 4.799 9.249 3.923 0.2598 -0.4703 -0.4313 28965TIP3 H243470 4.878 9.284 4.047 -1.2590 -0.2935 0.5123 28966TIP3 OH243471 4.780 0.372 9.555 -0.6948 0.7284 -0.1990 28966TIP3 H143472 4.734 0.389 9.638 1.5340 0.7345 1.1235 28966TIP3 H243473 4.851 0.436 9.554 1.7894 -1.7936 -0.0448 28967TIP3 OH243474 2.588 8.937 1.465 -0.4989 0.1221 0.1818 28967TIP3 H143475 2.514 8.877 1.473 0.0138 -0.9213 -2.2184 28967TIP3 H243476 2.665 8.880 1.470 0.0450 0.8146 -0.2178 28968TIP3 OH243477 5.820 10.135 2.741 -0.0943 0.1315 -0.1731 28968TIP3 H143478 5.857 10.205 2.686 -1.9924 0.8916 -0.5792 28968TIP3 H243479 5.765 10.085 2.681 1.6962 -2.1573 -0.0225 28969TIP3 OH243480 7.121 10.388 3.140 -0.0087 -0.1591 0.3218 28969TIP3 H143481 7.136 10.474 3.179 3.2618 -0.7022 0.5284 28969TIP3 H243482 7.096 10.332 3.214 -1.5292 0.4321 0.2853 28970TIP3 OH243483 9.300 1.896 8.839 -0.1879 -0.4944 0.5363 28970TIP3 H143484 9.366 1.927 8.778 -0.0881 -0.1427 0.8164 28970TIP3 H243485 9.219 1.891 8.788 0.0589 -0.9544 0.1865 28971TIP3 OH243486 8.680 3.280 2.600 0.3767 0.7962 0.5478 28971TIP3 H143487 8.707 3.195 2.636 -1.3681 -1.0683 -2.0769 28971TIP3 H243488 8.631 3.321 2.671 1.9565 0.0364 2.1749 28972TIP3 OH243489 0.486 7.355 9.618 -0.6639 0.3527 0.2762 28972TIP3 H143490 0.497 7.414 9.544 -0.2180 1.1862 0.9824 28972TIP3 H243491 0.391 7.341 9.623 -0.8143 1.2788 0.2852 28973TIP3 OH243492 9.444 8.720 0.327 0.1196 0.1370 -0.1782 28973TIP3 H143493 9.412 8.635 0.358 0.2793 0.4264 0.8132 28973TIP3 H243494 9.536 8.704 0.305 0.2197 0.1108 0.2562 28974TIP3 OH243495 11.069 2.137 1.241 0.1468 0.0578 -0.8933 28974TIP3 H143496 11.002 2.094 1.294 1.6210 0.2764 1.2520 28974TIP3 H243497 11.027 2.149 1.156 -1.9675 -1.2456 -0.1267 28975TIP3 OH243498 0.040 3.468 12.150 0.0085 -0.1103 -0.2290 28975TIP3 H143499 -0.020 3.396 12.133 0.0299 0.5401 -3.9088 28975TIP3 H243500 0.126 3.427 12.162 -0.4378 -0.8101 0.6096 28976TIP3 OH243501 2.419 3.641 4.370 0.6465 0.2314 0.4199 28976TIP3 H143502 2.356 3.710 4.393 0.6515 0.7021 -0.9058 28976TIP3 H243503 2.452 3.610 4.454 0.3632 1.5879 1.0581 28977TIP3 OH243504 3.519 7.145 11.409 -0.2293 0.2571 -0.2694 28977TIP3 H143505 3.545 7.155 11.317 0.4081 0.0633 -0.1192 28977TIP3 H243506 3.553 7.059 11.434 -0.4304 0.2931 0.1369 28978TIP3 OH243507 2.751 3.610 3.791 -0.1098 0.0351 -0.0492 28978TIP3 H143508 2.745 3.682 3.728 0.1929 -0.9491 -1.2573 28978TIP3 H243509 2.796 3.647 3.866 1.5693 0.6883 -1.3132 28979TIP3 OH243510 6.682 7.089 2.931 -0.2373 -0.2448 0.1689 28979TIP3 H143511 6.710 7.170 2.975 0.1128 0.1107 -0.6870 28979TIP3 H243512 6.613 7.054 2.987 -1.0488 1.1345 0.0668 28980TIP3 OH243513 3.744 7.232 0.915 -0.0798 0.0673 -0.2968 28980TIP3 H143514 3.777 7.321 0.933 -2.1292 0.4937 1.7741 28980TIP3 H243515 3.676 7.218 0.981 -2.4647 -1.5982 -2.9068 28981TIP3 OH243516 8.853 9.917 10.594 -0.1746 -0.5720 -0.1672 28981TIP3 H143517 8.764 9.889 10.615 -0.1488 -2.8105 -2.5751 28981TIP3 H243518 8.901 9.907 10.676 -1.9486 0.0175 0.9953 28982TIP3 OH243519 3.465 2.147 2.822 0.0275 -0.0057 0.4331 28982TIP3 H143520 3.400 2.159 2.892 -0.8593 -1.9818 0.0068 28982TIP3 H243521 3.449 2.059 2.790 0.5916 0.7404 -2.0927 28983TIP3 OH243522 7.651 3.080 0.991 -0.5726 -0.1191 0.0448 28983TIP3 H143523 7.632 3.011 0.927 -0.7815 -1.4339 1.4627 28983TIP3 H243524 7.696 3.148 0.941 -0.8443 -1.0487 -1.5100 28984TIP3 OH243525 4.980 4.600 2.499 0.2536 0.1458 -0.3356 28984TIP3 H143526 5.011 4.518 2.460 -1.5034 -0.5269 -0.4182 28984TIP3 H243527 5.060 4.643 2.530 1.2398 -1.5313 -0.3914 28985TIP3 OH243528 2.315 7.984 12.906 -0.1301 0.0900 0.6123 28985TIP3 H143529 2.224 8.007 12.889 0.4598 1.7157 -0.6953 28985TIP3 H243530 2.311 7.908 12.964 -2.3216 -0.6705 -0.4338 28986TIP3 OH243531 4.440 2.982 12.495 0.0129 0.2059 0.3169 28986TIP3 H143532 4.400 3.058 12.451 1.4561 0.1492 -1.1561 28986TIP3 H243533 4.499 3.021 12.560 -0.7418 0.2965 0.9727 28987TIP3 OH243534 1.969 4.394 12.600 0.4793 0.5469 0.6317 28987TIP3 H143535 1.996 4.323 12.659 1.4602 2.5724 2.7391 28987TIP3 H243536 1.961 4.471 12.656 -0.6625 2.1342 -1.5599 28988TIP3 OH243537 7.679 8.009 11.245 -0.2815 -0.2261 0.2848 28988TIP3 H143538 7.758 8.012 11.299 0.3550 1.9229 -0.6349 28988TIP3 H243539 7.648 7.919 11.253 3.6941 -1.9886 -1.3577 28989TIP3 OH243540 2.296 1.084 10.127 0.0071 0.3308 0.0929 28989TIP3 H143541 2.363 1.141 10.089 1.5216 -2.5083 -1.8446 28989TIP3 H243542 2.324 1.072 10.218 0.3533 1.6036 0.1768 28990TIP3 OH243543 2.791 4.813 11.405 0.3389 0.0471 -0.8931 28990TIP3 H143544 2.854 4.852 11.466 0.6566 -1.1778 -0.4269 28990TIP3 H243545 2.834 4.817 11.320 0.1599 1.1544 -0.9583 28991TIP3 OH243546 1.700 7.574 12.789 0.6773 -0.0120 -0.1093 28991TIP3 H143547 1.685 7.481 12.802 1.2055 -0.4293 -2.1018 28991TIP3 H243548 1.795 7.581 12.780 0.4773 0.2802 -2.5492 28992TIP3 OH243549 9.980 4.726 8.796 0.6841 -0.0102 0.2661 28992TIP3 H143550 9.925 4.661 8.840 -0.2536 0.9585 0.5594 28992TIP3 H243551 10.025 4.772 8.868 0.9146 0.0495 0.0860 28993TIP3 OH243552 2.078 5.410 1.825 -0.1030 -0.1236 -0.0808 28993TIP3 H143553 2.117 5.410 1.912 1.0398 0.7887 -0.5647 28993TIP3 H243554 2.071 5.502 1.802 0.8111 -0.3646 -1.4548 28994TIP3 OH243555 5.958 0.264 2.688 0.9537 -0.2817 0.1997 28994TIP3 H143556 6.024 0.197 2.670 1.9271 0.7750 -0.3295 28994TIP3 H243557 6.004 0.328 2.742 -0.1536 -0.3555 1.2459 28995TIP3 OH243558 9.179 9.779 8.471 -0.0267 0.2929 0.3864 28995TIP3 H143559 9.095 9.776 8.425 0.8104 1.0585 -1.2859 28995TIP3 H243560 9.185 9.694 8.514 -1.7647 0.3259 0.7922 28996TIP3 OH243561 2.682 10.615 11.591 0.0891 0.5459 -0.4462 28996TIP3 H143562 2.597 10.584 11.560 -0.1890 0.8610 -0.0267 28996TIP3 H243563 2.713 10.673 11.521 -1.2689 2.5357 0.4759 28997TIP3 OH243564 1.211 9.167 1.537 -0.4936 0.0823 0.2687 28997TIP3 H143565 1.179 9.116 1.464 -0.4423 0.9711 -0.3961 28997TIP3 H243566 1.133 9.213 1.570 -0.0105 2.2397 -1.3456 28998TIP3 OH243567 11.263 2.593 11.553 0.4156 -0.5467 0.3911 28998TIP3 H143568 11.179 2.635 11.534 0.9274 0.2092 -0.2757 28998TIP3 H243569 11.287 2.548 11.472 0.3082 -1.3830 0.8141 28999TIP3 OH243570 8.119 2.623 2.896 0.6192 0.3109 0.0803 28999TIP3 H143571 8.034 2.591 2.866 -0.4454 1.8754 1.2622 28999TIP3 H243572 8.154 2.671 2.821 -0.0983 0.6700 -0.0328 29000TIP3 OH243573 7.712 2.137 2.868 -0.0752 -0.1386 0.0313 29000TIP3 H143574 7.779 2.154 2.802 1.1670 1.1936 1.5650 29000TIP3 H243575 7.696 2.043 2.862 1.3776 -0.3555 -0.8771 29001TIP3 OH243576 5.351 11.063 12.341 0.3766 -0.5678 -0.1056 29001TIP3 H143577 5.258 11.084 12.329 0.1523 -1.5281 -0.1869 29001TIP3 H243578 5.353 11.007 12.419 1.1178 0.9068 0.9646 29002TIP3 OH243579 9.808 8.703 1.929 -0.0112 -0.8901 0.0500 29002TIP3 H143580 9.833 8.791 1.900 -1.3902 -0.1745 0.9624 29002TIP3 H243581 9.891 8.661 1.949 0.7203 -0.0237 -1.0016 29003TIP3 OH243582 2.805 6.719 4.092 -0.1600 -0.3933 0.2021 29003TIP3 H143583 2.851 6.667 4.158 -0.4059 -0.0651 0.6423 29003TIP3 H243584 2.713 6.694 4.101 -0.0969 -0.9075 -0.5446 29004TIP3 OH243585 1.653 11.707 0.139 0.0522 0.6033 -0.1131 29004TIP3 H143586 1.642 11.749 0.054 0.1922 -0.9926 -0.9736 29004TIP3 H243587 1.747 11.693 0.147 -0.1018 -0.7951 -0.5115 29005TIP3 OH243588 7.654 1.399 9.922 -0.2598 0.2052 0.2517 29005TIP3 H143589 7.701 1.384 10.004 -1.8525 0.1287 1.1862 29005TIP3 H243590 7.663 1.493 9.906 2.9684 -0.2359 -1.3836 29006TIP3 OH243591 0.471 8.365 9.653 -0.3227 -0.2544 -0.1109 29006TIP3 H143592 0.545 8.320 9.694 0.9238 1.9794 0.2525 29006TIP3 H243593 0.472 8.337 9.562 1.3758 0.1833 -0.2492 29007TIP3 OH243594 2.738 6.382 9.122 0.1766 -0.0270 0.0106 29007TIP3 H143595 2.649 6.390 9.088 0.4572 -1.3598 -1.1224 29007TIP3 H243596 2.730 6.322 9.196 0.3929 -1.7698 -1.3317 29008TIP3 OH243597 2.817 11.364 11.181 -0.4485 0.0697 -0.2811 29008TIP3 H143598 2.825 11.289 11.121 0.6452 1.3067 -1.7834 29008TIP3 H243599 2.823 11.326 11.268 -0.3366 -1.6356 -0.9939 29009TIP3 OH243600 8.840 5.766 12.522 -0.1496 0.3702 0.3542 29009TIP3 H143601 8.766 5.804 12.474 0.9576 1.5283 -0.4832 29009TIP3 H243602 8.851 5.679 12.484 1.2001 1.5373 -2.1676 29010TIP3 OH243603 1.089 1.734 0.004 0.1277 0.6054 0.2044 29010TIP3 H143604 1.111 1.703 0.092 -1.3331 1.5493 0.9559 29010TIP3 H243605 1.119 1.664 -0.054 -0.9382 -1.1527 1.6320 29011TIP3 OH243606 6.382 2.731 7.451 -0.2021 0.0405 0.1555 29011TIP3 H143607 6.395 2.643 7.488 -0.8528 -0.1374 -0.0200 29011TIP3 H243608 6.420 2.726 7.364 1.2726 0.4387 0.7612 29012TIP3 OH243609 3.593 4.168 2.504 -0.2144 -0.3743 0.2165 29012TIP3 H143610 3.606 4.186 2.597 -0.6823 -0.7914 0.3649 29012TIP3 H243611 3.681 4.147 2.471 -0.3331 -2.3170 1.0264 29013TIP3 OH243612 7.529 5.872 4.255 -0.1473 0.0062 0.2424 29013TIP3 H143613 7.624 5.864 4.258 -0.2153 -0.9840 0.0149 29013TIP3 H243614 7.513 5.934 4.184 0.3078 -0.3101 -0.1416 29014TIP3 OH243615 3.101 10.889 9.124 0.3653 -0.0895 0.0268 29014TIP3 H143616 3.121 10.935 9.042 1.2249 -0.4810 0.0072 29014TIP3 H243617 3.152 10.808 9.119 0.3829 -0.1426 0.9270 29015TIP3 OH243618 0.073 7.125 9.545 -0.5510 -0.6294 0.1084 29015TIP3 H143619 -0.001 7.127 9.485 -1.3875 -0.5568 1.1133 29015TIP3 H243620 0.148 7.104 9.490 -1.2550 -0.3326 -0.9895 29016TIP3 OH243621 2.772 3.577 10.441 0.1549 0.0035 0.1234 29016TIP3 H143622 2.686 3.614 10.422 -1.5522 -3.7949 -0.3166 29016TIP3 H243623 2.780 3.584 10.537 -0.2128 1.1000 0.0940 29017TIP3 OH243624 11.090 7.381 3.331 -0.2886 -0.0736 0.6055 29017TIP3 H143625 11.059 7.472 3.323 0.5880 0.1583 -0.4285 29017TIP3 H243626 11.130 7.377 3.418 -0.9602 0.3211 0.9457 29018TIP3 OH243627 7.806 8.766 10.392 0.6378 -0.3313 -0.1769 29018TIP3 H143628 7.767 8.841 10.437 -0.7037 -1.7816 1.2092 29018TIP3 H243629 7.791 8.692 10.451 0.5772 -1.9858 -2.1479 29019TIP3 OH243630 11.643 3.370 10.418 -0.5680 -0.0577 0.5093 29019TIP3 H143631 11.550 3.364 10.438 -1.0318 -1.2338 -1.6520 29019TIP3 H243632 11.655 3.311 10.344 1.8018 0.5081 0.3627 29020TIP3 OH243633 0.700 1.300 10.305 -0.6796 0.0589 -0.2068 29020TIP3 H143634 0.717 1.265 10.392 1.5735 -0.0497 -0.6251 29020TIP3 H243635 0.639 1.373 10.319 -2.3143 -1.5004 1.1224 29021TIP3 OH243636 11.354 4.184 3.090 0.1879 0.1210 -0.3925 29021TIP3 H143637 11.318 4.108 3.137 -0.4853 1.0134 0.5773 29021TIP3 H243638 11.401 4.233 3.158 -0.9886 1.5531 -0.5841 29022TIP3 OH243639 8.941 1.788 3.081 -0.4568 0.0177 -0.1766 29022TIP3 H143640 9.014 1.759 3.026 -0.5346 0.1566 -0.3545 29022TIP3 H243641 8.893 1.707 3.100 1.6338 -0.6609 2.8354 29023TIP3 OH243642 9.966 2.536 0.411 -0.3410 -0.6298 -0.3003 29023TIP3 H143643 9.904 2.512 0.480 0.0235 -0.3903 0.1150 29023TIP3 H243644 9.913 2.581 0.345 -0.2878 1.5568 1.0483 29024TIP3 OH243645 0.449 1.923 12.608 0.7697 -0.1705 -0.4089 29024TIP3 H143646 0.445 1.855 12.540 -0.7152 -2.6435 1.9579 29024TIP3 H243647 0.369 1.974 12.595 -0.0638 -1.3121 0.0945 29025TIP3 OH243648 4.303 7.968 10.303 0.0379 -0.0115 0.3911 29025TIP3 H143649 4.374 7.944 10.363 -1.1961 -1.8057 1.2163 29025TIP3 H243650 4.249 8.029 10.353 -2.4150 -3.4246 2.2692 29026TIP3 OH243651 6.177 2.659 4.776 0.3651 -0.0806 -0.2276 29026TIP3 H143652 6.109 2.601 4.811 1.0664 -0.6933 0.1307 29026TIP3 H243653 6.173 2.736 4.832 -0.3593 0.1008 -0.5098 29027TIP3 OH243654 4.601 6.502 1.054 0.0537 0.1920 0.2798 29027TIP3 H143655 4.576 6.539 1.139 0.5806 1.9572 -0.2968 29027TIP3 H243656 4.652 6.424 1.076 1.0419 1.1755 1.6323 29028TIP3 OH243657 2.804 1.155 9.468 -0.7573 -0.7644 0.2097 29028TIP3 H143658 2.829 1.069 9.501 -0.7022 0.0786 2.5467 29028TIP3 H243659 2.725 1.178 9.517 -0.4671 0.7328 0.0287 29029TIP3 OH243660 5.995 1.963 9.929 0.4922 -0.0448 0.2631 29029TIP3 H143661 5.963 1.878 9.900 -0.5233 0.7477 -1.0408 29029TIP3 H243662 5.918 2.008 9.962 0.8696 0.6568 0.2106 29030TIP3 OH243663 9.242 11.833 10.081 -0.3178 0.2115 0.1833 29030TIP3 H143664 9.215 11.911 10.129 0.0151 0.6015 -0.2509 29030TIP3 H243665 9.333 11.820 10.108 -0.8626 -1.0185 1.5434 29031TIP3 OH243666 5.811 7.129 0.532 -0.3871 -0.0853 0.2838 29031TIP3 H143667 5.834 7.220 0.519 0.9231 -0.5512 -0.8820 29031TIP3 H243668 5.740 7.131 0.597 0.7450 1.6424 1.5577 29032TIP3 OH243669 6.703 4.021 1.446 0.2159 -0.3119 0.2132 29032TIP3 H143670 6.650 3.941 1.441 0.4246 -0.5174 1.0502 29032TIP3 H243671 6.787 3.992 1.481 -0.0839 0.4273 1.6467 29033TIP3 OH243672 3.906 7.793 9.826 0.2150 -0.4983 -0.6780 29033TIP3 H143673 3.843 7.850 9.870 0.3306 -0.2852 -0.7844 29033TIP3 H243674 3.876 7.704 9.845 -0.3509 -0.3947 -1.0645 29034TIP3 OH243675 8.514 2.941 9.961 -0.4855 0.7747 0.1794 29034TIP3 H143676 8.608 2.926 9.951 -0.7543 -1.1278 0.0394 29034TIP3 H243677 8.505 3.035 9.975 1.3295 1.1821 -1.1038 29035TIP3 OH243678 0.187 0.158 0.505 0.4901 0.5120 0.2421 29035TIP3 H143679 0.231 0.136 0.423 0.4358 -0.7754 0.5356 29035TIP3 H243680 0.194 0.079 0.559 -2.1157 0.2148 0.3098 29036TIP3 OH243681 5.856 4.541 2.911 0.1625 -0.2975 -0.5967 29036TIP3 H143682 5.812 4.510 2.990 3.3902 0.0605 1.5530 29036TIP3 H243683 5.943 4.501 2.916 0.6644 0.1925 -3.7472 29037TIP3 OH243684 3.447 6.520 10.625 0.2797 0.0867 0.0256 29037TIP3 H143685 3.379 6.576 10.664 1.3379 1.9577 -0.6960 29037TIP3 H243686 3.422 6.514 10.533 0.9528 0.5669 -0.1879 29038TIP3 OH243687 7.335 6.912 0.516 -0.4058 0.0461 -0.8186 29038TIP3 H143688 7.343 6.832 0.463 -1.4192 -0.8006 0.2400 29038TIP3 H243689 7.339 6.983 0.453 2.1178 -0.7282 -1.6647 29039TIP3 OH243690 4.858 8.205 2.997 -0.1015 -0.2376 0.0283 29039TIP3 H143691 4.808 8.283 3.022 0.8327 0.5883 -0.6278 29039TIP3 H243692 4.882 8.165 3.081 -1.2654 -0.2908 0.3683 29040TIP3 OH243693 9.878 4.995 12.075 -0.3517 -0.5083 0.3849 29040TIP3 H143694 9.973 4.984 12.080 -0.4722 -2.0352 -0.2209 29040TIP3 H243695 9.854 4.958 11.991 -1.3144 1.4128 -0.2441 29041TIP3 OH243696 4.484 8.072 10.806 -0.5592 0.2793 -0.0638 29041TIP3 H143697 4.505 8.074 10.900 -1.2953 0.5685 0.0973 29041TIP3 H243698 4.522 7.990 10.775 -1.0934 -0.2529 0.6718 29042TIP3 OH243699 11.132 6.644 11.182 0.5847 0.4755 -0.3925 29042TIP3 H143700 11.190 6.626 11.256 0.2437 0.2135 -0.1836 29042TIP3 H243701 11.126 6.561 11.135 2.0750 1.0270 -1.6502 29043TIP3 OH243702 10.565 5.420 12.218 -0.2202 0.5037 -0.1691 29043TIP3 H143703 10.555 5.328 12.242 2.4795 0.1595 -0.0911 29043TIP3 H243704 10.618 5.458 12.289 1.0405 1.4178 -1.5516 29044TIP3 OH243705 8.028 9.659 0.592 0.0039 0.0360 0.1887 29044TIP3 H143706 7.951 9.606 0.572 -0.2168 0.8485 -1.2231 29044TIP3 H243707 8.029 9.726 0.524 1.2488 0.8026 0.9333 29045TIP3 OH243708 9.916 11.306 4.226 -0.2691 0.4287 0.9003 29045TIP3 H143709 9.823 11.284 4.230 0.2322 -2.2059 -0.1467 29045TIP3 H243710 9.927 11.347 4.140 -0.5775 1.6380 1.4102 29046TIP3 OH243711 11.688 4.179 9.062 -1.0981 0.1286 0.2460 29046TIP3 H143712 11.647 4.260 9.030 0.1815 0.3117 -1.0836 29046TIP3 H243713 11.763 4.166 9.003 -0.0055 -0.8549 1.7747 29047TIP3 OH243714 3.438 3.446 11.367 0.7803 -1.1781 0.5522 29047TIP3 H143715 3.513 3.388 11.370 -1.0080 -3.6399 0.6763 29047TIP3 H243716 3.415 3.450 11.274 2.3668 1.5205 0.1593 29048TIP3 OH243717 0.904 7.535 2.723 -0.2093 0.4497 1.2070 29048TIP3 H143718 0.952 7.612 2.753 0.9589 -0.5163 1.8963 29048TIP3 H243719 0.833 7.525 2.786 -0.8672 1.4304 0.6399 29049TIP3 OH243720 6.213 9.332 9.634 0.6299 0.0123 1.1625 29049TIP3 H143721 6.174 9.317 9.548 1.4640 1.0126 0.5824 29049TIP3 H243722 6.307 9.329 9.618 0.7971 1.0862 1.8571 29050TIP3 OH243723 11.497 7.674 11.491 -0.4046 0.5852 0.7232 29050TIP3 H143724 11.489 7.591 11.445 -2.3879 0.8623 0.5082 29050TIP3 H243725 11.575 7.664 11.546 -0.2113 -1.1403 0.1655 29051TIP3 OH243726 3.768 7.011 9.315 -0.1174 0.1017 0.1753 29051TIP3 H143727 3.712 7.065 9.371 1.0582 1.4184 0.1495 29051TIP3 H243728 3.857 7.031 9.344 0.4749 0.1244 -1.5401 29052TIP3 OH243729 0.390 3.115 0.629 -0.0022 -0.1401 -0.4258 29052TIP3 H143730 0.456 3.093 0.563 0.3150 0.1788 -0.2191 29052TIP3 H243731 0.376 3.209 0.618 0.9820 0.1648 0.7918 29053TIP3 OH243732 0.858 6.982 2.647 -0.2852 0.2841 -0.5444 29053TIP3 H143733 0.789 7.048 2.657 -2.6287 -2.3424 4.2566 29053TIP3 H243734 0.813 6.907 2.609 0.8989 -0.3723 -0.6861 29054TIP3 OH243735 0.078 4.991 12.805 -0.8741 -0.1120 -0.3668 29054TIP3 H143736 0.073 4.951 12.892 -0.8287 -0.3408 -0.4693 29054TIP3 H243737 0.019 5.067 12.810 -0.6250 0.0592 -0.0379 29055TIP3 OH243738 5.562 11.419 9.859 0.5051 -0.5059 0.0013 29055TIP3 H143739 5.623 11.433 9.787 0.0691 -0.9875 -0.4674 29055TIP3 H243740 5.511 11.342 9.833 0.7023 -1.0153 1.0615 29056TIP3 OH243741 3.084 8.416 10.642 0.6096 0.4927 -0.1635 29056TIP3 H143742 3.103 8.413 10.736 -1.1960 -0.1688 0.2288 29056TIP3 H243743 2.999 8.460 10.636 -1.2193 -2.8165 -1.0788 29057TIP3 OH243744 7.383 0.054 8.692 -0.3898 -0.1674 0.5213 29057TIP3 H143745 7.428 -0.029 8.677 0.5233 0.3726 0.1477 29057TIP3 H243746 7.352 0.080 8.605 2.0002 1.3348 -0.0063 29058TIP3 OH243747 9.589 1.494 9.408 0.4471 0.5705 0.7858 29058TIP3 H143748 9.678 1.482 9.376 0.2623 -1.5928 0.8901 29058TIP3 H243749 9.596 1.560 9.477 1.8615 0.8511 0.3925 29059TIP3 OH243750 7.737 8.037 5.000 -0.3057 0.2335 0.0287 29059TIP3 H143751 7.752 7.946 5.026 -1.0774 0.1152 0.0716 29059TIP3 H243752 7.648 8.056 5.028 -0.6701 0.5370 -1.2676 29060TIP3 OH243753 1.159 1.773 9.828 -0.1851 -0.3928 -0.3555 29060TIP3 H143754 1.135 1.769 9.921 1.0578 1.4791 0.0979 29060TIP3 H243755 1.111 1.848 9.794 1.2631 0.4735 -0.5817 29061TIP3 OH243756 0.171 4.826 3.225 -0.4922 -0.1657 -0.0983 29061TIP3 H143757 0.177 4.747 3.278 -2.7228 -1.8747 -2.1838 29061TIP3 H243758 0.098 4.875 3.263 0.3494 0.5698 0.6597 29062TIP3 OH243759 4.282 10.611 2.607 -0.7626 -0.3270 -0.1193 29062TIP3 H143760 4.349 10.573 2.663 1.4826 -0.0339 -2.4261 29062TIP3 H243761 4.245 10.536 2.560 0.9362 -0.1622 -1.8355 29063TIP3 OH243762 9.194 0.048 4.189 -0.2681 -0.3253 -0.8378 29063TIP3 H143763 9.280 0.007 4.198 -1.0390 -1.5920 2.0835 29063TIP3 H243764 9.210 0.126 4.137 2.9576 0.2815 0.7998 29064TIP3 OH243765 11.894 6.468 12.037 -0.0512 0.2102 0.1882 29064TIP3 H143766 11.864 6.425 12.117 0.4994 1.1829 0.9284 29064TIP3 H243767 11.886 6.400 11.969 -1.1908 -0.4078 0.9109 29065TIP3 OH243768 1.085 1.697 0.859 -0.6442 -0.1337 -0.3689 29065TIP3 H143769 1.091 1.624 0.922 -0.3568 -0.4493 -0.7562 29065TIP3 H243770 1.142 1.670 0.787 0.1953 0.8785 -0.1130 29066TIP3 OH243771 9.410 5.419 1.919 0.6004 0.1207 -0.1117 29066TIP3 H143772 9.350 5.363 1.872 -1.6446 0.1962 2.4104 29066TIP3 H243773 9.467 5.456 1.852 -1.1227 -1.2296 -2.4454 29067TIP3 OH243774 11.358 2.902 3.070 -0.0217 0.4520 -0.6832 29067TIP3 H143775 11.417 2.829 3.091 1.2288 1.0060 -2.0956 29067TIP3 H243776 11.305 2.914 3.149 -0.9921 -2.6262 -0.7356 29068TIP3 OH243777 0.521 2.804 12.529 -0.0276 -0.1097 -0.0335 29068TIP3 H143778 0.616 2.790 12.523 0.0288 0.0049 0.5483 29068TIP3 H243779 0.495 2.754 12.607 -0.4726 -0.2742 -0.2846 29069TIP3 OH243780 7.114 4.647 10.635 -0.0212 0.2302 0.1495 29069TIP3 H143781 7.191 4.614 10.589 -2.0200 -0.1353 -3.2159 29069TIP3 H243782 7.122 4.742 10.630 1.8845 0.3709 3.0881 29070TIP3 OH243783 0.925 7.685 11.272 -0.2954 -0.1109 -0.2124 29070TIP3 H143784 0.913 7.592 11.293 2.5585 -0.6580 -0.5665 29070TIP3 H243785 1.012 7.706 11.307 0.0430 1.8463 -2.0322 29071TIP3 OH243786 10.202 7.416 12.097 -0.0120 -0.6923 0.6848 29071TIP3 H143787 10.201 7.509 12.118 1.6753 -0.4637 -0.1085 29071TIP3 H243788 10.222 7.373 12.180 -1.1522 -0.3970 1.1279 29072TIP3 OH243789 11.735 1.224 11.033 -0.0645 -0.0089 0.6339 29072TIP3 H143790 11.752 1.318 11.039 0.7197 -0.1276 0.3773 29072TIP3 H243791 11.685 1.214 10.952 1.7133 -0.0414 -0.5202 29073TIP3 OH243792 10.764 4.295 9.851 1.1523 -0.7066 0.1309 29073TIP3 H143793 10.813 4.367 9.813 3.1422 -2.3070 -0.5564 29073TIP3 H243794 10.694 4.277 9.789 1.3929 -0.1728 -0.2972 29074TIP3 OH243795 1.998 7.033 9.680 -0.2151 -0.2533 -0.4045 29074TIP3 H143796 2.042 6.960 9.723 1.2137 0.6864 -0.2048 29074TIP3 H243797 1.914 7.039 9.725 -0.0674 -1.3136 0.0568 29075TIP3 OH243798 5.694 6.653 2.390 0.1832 -0.0961 -0.1265 29075TIP3 H143799 5.685 6.744 2.363 1.1126 0.3259 0.8832 29075TIP3 H243800 5.605 6.625 2.411 -0.3051 0.0993 -1.8568 29076TIP3 OH243801 6.301 8.314 8.968 0.3040 -0.2575 -0.0531 29076TIP3 H143802 6.296 8.368 8.890 0.3661 -1.4432 -0.9022 29076TIP3 H243803 6.337 8.372 9.035 1.6935 0.3742 -1.2978 29077TIP3 OH243804 6.982 8.397 9.232 0.0069 0.1115 -0.6893 29077TIP3 H143805 6.924 8.377 9.159 1.4258 -0.8704 -1.5889 29077TIP3 H243806 6.933 8.460 9.285 -0.7005 1.5814 -2.9749 29078TIP3 OH243807 4.895 9.766 0.886 0.2119 -0.2627 -1.2082 29078TIP3 H143808 4.819 9.818 0.862 0.4214 0.6885 0.0725 29078TIP3 H243809 4.865 9.675 0.881 -0.3028 -0.0320 -3.0034 29079TIP3 OH243810 5.305 9.596 11.249 0.2011 -0.2724 0.0720 29079TIP3 H143811 5.253 9.573 11.326 0.5274 0.8522 0.6630 29079TIP3 H243812 5.268 9.545 11.178 0.1360 -1.6269 1.0477 29080TIP3 OH243813 1.094 7.299 0.238 -0.5147 -0.1124 -0.7904 29080TIP3 H143814 1.108 7.393 0.248 0.5704 -0.2034 -1.3617 29080TIP3 H243815 1.177 7.259 0.265 -0.5768 -0.8337 -1.6208 29081TIP3 OH243816 8.396 0.803 5.043 0.1079 -0.1372 0.4140 29081TIP3 H143817 8.353 0.883 5.076 -1.9138 -0.9349 -0.1509 29081TIP3 H243818 8.333 0.733 5.060 1.0581 -1.3400 -0.7826 29082TIP3 OH243819 5.756 4.718 9.074 -0.2873 0.1274 0.4860 29082TIP3 H143820 5.666 4.692 9.055 0.1215 -0.5849 -0.5395 29082TIP3 H243821 5.751 4.813 9.087 -1.0166 0.2522 -0.6151 29083TIP3 OH243822 7.792 1.365 10.152 -0.4448 0.0376 -0.3956 29083TIP3 H143823 7.873 1.333 10.112 -0.3056 0.8734 -0.7850 29083TIP3 H243824 7.783 1.313 10.232 2.1203 1.9689 1.3116 29084TIP3 OH243825 3.669 8.256 0.001 -0.4668 0.1378 -0.2850 29084TIP3 H143826 3.600 8.255 0.068 -1.3086 0.6867 -1.1103 29084TIP3 H243827 3.696 8.348 -0.004 -0.0976 0.0230 -0.3833 29085TIP3 OH243828 3.679 7.764 10.812 0.1969 0.1558 0.0482 29085TIP3 H143829 3.652 7.762 10.720 0.7107 -0.7315 -0.1022 29085TIP3 H243830 3.602 7.794 10.860 -0.0893 0.5820 -0.6670 29086TIP3 OH243831 7.876 6.284 0.984 -0.0939 -0.0342 0.2137 29086TIP3 H143832 7.798 6.230 0.972 0.9724 -1.8365 1.0766 29086TIP3 H243833 7.897 6.276 1.077 0.4210 1.4780 0.2645 29087TIP3 OH243834 7.926 0.894 9.294 0.0950 -0.5275 0.7866 29087TIP3 H143835 7.939 0.971 9.348 -0.3001 0.7848 -0.8931 29087TIP3 H243836 8.013 0.874 9.258 0.1527 -0.7201 1.0313 29088TIP3 OH243837 1.357 0.460 12.909 0.3308 0.2744 -0.0336 29088TIP3 H143838 1.345 0.454 12.814 0.1633 -0.7179 0.0421 29088TIP3 H243839 1.350 0.370 12.940 -0.7552 0.6956 1.0533 29089TIP3 OH243840 9.794 4.346 3.302 0.5056 -0.2224 0.0338 29089TIP3 H143841 9.757 4.300 3.226 1.9601 -0.3434 -0.6280 29089TIP3 H243842 9.752 4.303 3.377 -0.9344 -0.1227 -0.6704 29090TIP3 OH243843 4.082 5.225 3.506 0.1584 -0.0189 0.0868 29090TIP3 H143844 4.164 5.201 3.464 -0.0188 -0.2303 -0.1481 29090TIP3 H243845 4.016 5.171 3.461 -0.0137 -0.3736 0.7615 29091TIP3 OH243846 7.112 7.663 3.592 0.4357 0.3439 0.1810 29091TIP3 H143847 7.032 7.620 3.561 0.2963 -1.3444 2.5377 29091TIP3 H243848 7.086 7.753 3.608 -0.7151 0.0830 -0.0833 29092TIP3 OH243849 0.364 0.257 12.843 -0.1637 0.2475 0.4610 29092TIP3 H143850 0.415 0.251 12.924 0.8602 0.2709 -0.1572 29092TIP3 H243851 0.377 0.172 12.801 -0.9016 0.1444 0.4385 29093TIP3 OH243852 6.561 5.777 2.839 0.8052 0.2438 -0.8268 29093TIP3 H143853 6.585 5.704 2.896 -1.4023 -0.2627 -0.4484 29093TIP3 H243854 6.580 5.746 2.751 2.2700 0.2258 -0.5298 29094TIP3 OH243855 0.125 9.800 2.936 0.2500 -0.1862 0.4464 29094TIP3 H143856 0.122 9.857 3.012 0.7025 -0.0126 0.3395 29094TIP3 H243857 0.185 9.844 2.876 1.7485 -1.4679 0.9378 29095TIP3 OH243858 11.575 3.160 9.170 0.1317 -0.6975 -0.3242 29095TIP3 H143859 11.641 3.151 9.101 1.4268 0.9375 0.6470 29095TIP3 H243860 11.609 3.110 9.244 0.7029 0.7807 0.4431 29096TIP3 OH243861 4.133 6.100 9.471 -0.5130 0.0385 -0.4345 29096TIP3 H143862 4.119 6.133 9.560 1.3796 -0.7317 0.2065 29096TIP3 H243863 4.066 6.032 9.460 -0.3639 -0.3204 0.6714 29097TIP3 OH243864 7.406 1.205 8.940 0.4068 0.0181 -0.3739 29097TIP3 H143865 7.472 1.272 8.954 -1.5380 1.7370 1.3188 29097TIP3 H243866 7.416 1.146 9.015 -0.8748 1.1638 0.7626 29098TIP3 OH243867 1.441 2.238 12.185 -0.1895 -0.5888 -0.1256 29098TIP3 H143868 1.349 2.221 12.167 -0.3322 0.6824 -0.6883 29098TIP3 H243869 1.488 2.178 12.126 -0.6322 -1.4242 0.3473 29099TIP3 OH243870 4.951 5.515 12.362 -0.0300 0.4308 0.1527 29099TIP3 H143871 5.029 5.465 12.386 -0.5835 -0.4933 0.0644 29099TIP3 H243872 4.972 5.554 12.277 -0.3392 -1.3747 -0.7914 29100TIP3 OH243873 6.042 4.648 8.737 -0.3195 -0.1780 -0.2195 29100TIP3 H143874 6.124 4.686 8.705 -0.9545 1.1267 -0.3559 29100TIP3 H243875 6.065 4.611 8.822 0.9616 -2.0452 -1.2772 29101TIP3 OH243876 2.641 11.348 3.393 -0.5558 -0.6913 0.4369 29101TIP3 H143877 2.627 11.442 3.406 1.1134 -0.1877 -1.0449 29101TIP3 H243878 2.725 11.342 3.347 -0.1055 -2.9736 1.3983 29102TIP3 OH243879 7.117 10.622 10.081 0.2243 -0.0917 -0.2195 29102TIP3 H143880 7.041 10.634 10.025 0.9868 0.2072 -1.2241 29102TIP3 H243881 7.188 10.666 10.034 0.8766 0.1839 1.0021 29103TIP3 OH243882 10.817 9.979 3.944 0.1071 -0.7656 -0.1542 29103TIP3 H143883 10.793 10.065 3.977 -2.3587 -0.8006 -1.6256 29103TIP3 H243884 10.876 9.944 4.010 0.8786 1.8615 0.6736 29104TIP3 OH243885 8.228 0.204 2.090 -0.0432 -0.3526 -0.0840 29104TIP3 H143886 8.194 0.115 2.105 -0.6890 0.1787 1.7661 29104TIP3 H243887 8.300 0.213 2.151 1.3653 -0.2713 -1.6797 29105TIP3 OH243888 5.332 2.486 1.519 -0.4331 0.0629 0.5013 29105TIP3 H143889 5.282 2.461 1.441 1.1690 -2.0531 0.0762 29105TIP3 H243890 5.282 2.449 1.591 -0.0072 -1.2510 0.1502 29106TIP3 OH243891 4.251 0.771 8.395 0.2760 -0.6389 -0.1929 29106TIP3 H143892 4.156 0.755 8.394 0.0105 0.8067 -0.5240 29106TIP3 H243893 4.265 0.824 8.473 0.9773 -1.5931 0.3536 29107TIP3 OH243894 10.055 5.471 12.783 0.0730 0.0994 0.3229 29107TIP3 H143895 10.125 5.471 12.717 -0.5402 1.3283 -0.3710 29107TIP3 H243896 9.979 5.507 12.737 -0.3909 0.9474 1.6816 29108TIP3 OH243897 11.705 2.222 11.257 -0.5034 0.1279 0.2330 29108TIP3 H143898 11.703 2.232 11.162 -1.2063 2.5842 0.4585 29108TIP3 H243899 11.614 2.230 11.285 -0.2818 -0.3417 1.1488 29109TIP3 OH243900 6.162 5.561 0.009 -0.1621 0.3940 -0.1491 29109TIP3 H143901 6.098 5.558 -0.062 -0.1476 1.8252 -0.2463 29109TIP3 H243902 6.117 5.608 0.080 1.1403 2.4809 -0.6395 29110TIP3 OH243903 2.483 11.007 1.941 -0.7071 0.8540 -0.2709 29110TIP3 H143904 2.464 10.930 1.994 0.6383 1.6999 1.5200 29110TIP3 H243905 2.508 11.074 2.004 0.6581 1.9986 -1.9437 29111TIP3 OH243906 5.793 9.319 3.593 -0.2501 0.6799 -0.0656 29111TIP3 H143907 5.743 9.382 3.542 -0.5788 -0.3127 -1.0167 29111TIP3 H243908 5.742 9.306 3.673 -2.1203 -1.0788 -1.4607 29112TIP3 OH243909 1.130 0.935 8.062 0.4670 0.2149 0.8880 29112TIP3 H143910 1.105 0.904 7.975 -2.8900 -0.0958 1.7990 29112TIP3 H243911 1.163 0.857 8.107 1.0512 0.1065 0.2794 29113TIP3 OH243912 2.841 7.384 12.048 0.4068 -0.4396 0.0444 29113TIP3 H143913 2.935 7.386 12.028 0.4417 -1.9071 -0.0388 29113TIP3 H243914 2.810 7.304 12.006 -0.6804 -0.5137 0.9624 29114TIP3 OH243915 8.276 5.774 1.862 -0.1871 -0.0081 -0.8205 29114TIP3 H143916 8.328 5.725 1.925 0.8248 1.3818 -0.5343 29114TIP3 H243917 8.193 5.727 1.858 1.0383 -2.3339 -1.3111 29115TIP3 OH243918 6.092 7.962 12.739 -0.2839 0.5079 -0.0671 29115TIP3 H143919 6.173 7.947 12.787 -0.6626 0.8736 0.6999 29115TIP3 H243920 6.058 8.044 12.774 -0.5324 0.8296 -1.0225 29116TIP3 OH243921 5.299 0.112 11.767 0.0572 0.4196 -0.4012 29116TIP3 H143922 5.325 0.192 11.813 0.1909 -0.0435 0.3481 29116TIP3 H243923 5.213 0.132 11.729 -0.7288 0.3425 1.2724 29117TIP3 OH243924 4.546 0.480 2.947 -0.3476 0.0695 -0.0694 29117TIP3 H143925 4.585 0.547 3.003 0.5654 -1.2193 0.8888 29117TIP3 H243926 4.484 0.434 3.004 -2.4825 1.3245 -1.2568 29118TIP3 OH243927 3.576 11.115 2.535 -0.0746 0.0233 -0.1986 29118TIP3 H143928 3.511 11.089 2.469 -0.3282 -1.4182 0.5732 29118TIP3 H243929 3.533 11.182 2.587 -0.4566 0.0261 -0.5112 29119TIP3 OH243930 0.049 6.907 11.690 0.3007 0.0743 0.2728 29119TIP3 H143931 0.085 6.916 11.778 0.6354 -1.7129 0.3682 29119TIP3 H243932 -0.044 6.888 11.705 0.2619 0.2315 0.2282 29120TIP3 OH243933 2.442 7.838 10.837 0.3367 0.0518 -0.7867 29120TIP3 H143934 2.364 7.801 10.795 -0.8950 0.9350 0.6224 29120TIP3 H243935 2.421 7.838 10.930 2.5006 -0.7239 -0.2431 29121TIP3 OH243936 4.293 1.147 2.680 0.3982 -0.1509 0.3130 29121TIP3 H143937 4.299 1.184 2.592 -0.0671 -0.6806 0.0497 29121TIP3 H243938 4.342 1.065 2.674 0.3724 -0.1836 0.5500 29122TIP3 OH243939 2.520 11.689 11.827 -0.5338 -0.1289 -0.4587 29122TIP3 H143940 2.611 11.660 11.820 -0.3401 0.2588 0.3221 29122TIP3 H243941 2.516 11.770 11.776 -0.2849 0.1902 0.0262 29123TIP3 OH243942 11.306 5.942 2.976 0.2761 0.3988 0.2060 29123TIP3 H143943 11.318 5.924 2.883 1.8062 0.2460 0.4056 29123TIP3 H243944 11.263 6.027 2.979 0.2183 0.4014 -0.6369 29124TIP3 OH243945 7.813 1.106 3.654 0.0682 -0.1782 0.1579 29124TIP3 H143946 7.821 1.172 3.723 -0.2736 1.5778 -1.3947 29124TIP3 H243947 7.900 1.066 3.649 0.9619 1.7151 -0.3146 29125TIP3 OH243948 11.280 3.416 12.333 -0.2661 -0.4036 0.7292 29125TIP3 H143949 11.368 3.441 12.360 -0.0760 -1.0630 0.7309 29125TIP3 H243950 11.288 3.325 12.303 -0.9152 -0.4274 0.5998 29126TIP3 OH243951 8.643 10.862 9.356 0.2684 0.1106 -0.2079 29126TIP3 H143952 8.724 10.811 9.358 0.4509 0.3425 -1.1412 29126TIP3 H243953 8.655 10.928 9.425 0.8376 0.0747 -0.2611 29127TIP3 OH243954 4.117 10.588 10.122 0.0011 0.2452 -0.0825 29127TIP3 H143955 4.155 10.578 10.035 -0.8777 0.3027 -0.4774 29127TIP3 H243956 4.024 10.604 10.107 0.0221 1.4407 0.8095 29128TIP3 OH243957 5.208 6.484 2.325 0.1765 0.4953 0.0460 29128TIP3 H143958 5.254 6.401 2.325 1.2574 1.0742 -0.3945 29128TIP3 H243959 5.260 6.541 2.268 -1.6105 0.9043 -1.2896 29129TIP3 OH243960 4.202 11.808 0.160 0.2420 -0.1097 -0.4902 29129TIP3 H143961 4.287 11.829 0.199 -0.7625 1.2335 1.0882 29129TIP3 H243962 4.145 11.881 0.184 -1.3168 -0.8444 -1.7326 29130TIP3 OH243963 3.792 5.585 0.724 0.7151 0.2601 0.0249 29130TIP3 H143964 3.860 5.652 0.721 0.6789 0.2816 -0.5071 29130TIP3 H243965 3.710 5.633 0.710 0.7788 -0.0002 -1.4422 29131TIP3 OH243966 1.753 4.377 12.811 -0.2515 0.3296 -0.3576 29131TIP3 H143967 1.685 4.432 12.850 -0.4546 1.0569 -1.6892 29131TIP3 H243968 1.800 4.341 12.886 -1.7264 0.2740 0.5918 29132TIP3 OH243969 6.265 7.755 9.767 -0.6421 0.0402 -0.4658 29132TIP3 H143970 6.312 7.838 9.757 -2.5212 0.9038 -4.0995 29132TIP3 H243971 6.175 7.780 9.787 -0.8955 -1.2568 0.1561 29133TIP3 OH243972 6.897 1.522 0.201 1.0473 0.2687 -0.3552 29133TIP3 H143973 6.907 1.454 0.268 -0.4875 -2.0888 -2.3508 29133TIP3 H243974 6.987 1.545 0.177 1.6134 -0.0864 1.2515 29134TIP3 OH243975 8.899 11.144 0.269 -0.0958 0.5651 0.0792 29134TIP3 H143976 8.933 11.139 0.180 -1.9579 1.2754 -0.7223 29134TIP3 H243977 8.946 11.076 0.317 2.6397 1.6549 -0.8176 29135TIP3 OH243978 1.875 7.157 11.642 0.1867 -0.0013 -0.5646 29135TIP3 H143979 1.895 7.086 11.702 -0.7092 0.1014 -0.1278 29135TIP3 H243980 1.867 7.115 11.556 -0.0289 -0.3845 -0.3608 29136TIP3 OH243981 0.294 9.282 0.093 0.1196 0.1429 0.3541 29136TIP3 H143982 0.262 9.373 0.093 0.2201 0.1901 1.5486 29136TIP3 H243983 0.217 9.231 0.117 0.0599 -0.1047 -0.3353 29137TIP3 OH243984 5.513 2.920 11.793 -0.0547 0.4915 0.0928 29137TIP3 H143985 5.510 2.843 11.849 -1.9340 0.8797 0.6073 29137TIP3 H243986 5.488 2.887 11.706 -0.2807 0.4137 0.1860 29138TIP3 OH243987 2.937 5.412 9.090 0.4853 -0.2690 0.1087 29138TIP3 H143988 2.981 5.336 9.052 1.6159 -0.1688 1.1697 29138TIP3 H243989 2.980 5.426 9.174 1.0813 2.1833 -0.4911 29139TIP3 OH243990 4.456 4.174 8.400 0.4652 0.7888 -0.1455 29139TIP3 H143991 4.521 4.125 8.351 0.2165 -0.5917 0.8590 29139TIP3 H243992 4.372 4.147 8.363 0.3332 0.5808 0.3043 29140TIP3 OH243993 2.752 11.414 3.855 0.7721 -0.7006 -0.7252 29140TIP3 H143994 2.821 11.481 3.859 -1.3989 1.7013 -0.7072 29140TIP3 H243995 2.749 11.387 3.764 -0.1220 1.4034 -1.3970 29141TIP3 OH243996 1.551 10.175 3.804 -0.1112 -0.6747 -0.4793 29141TIP3 H143997 1.557 10.234 3.729 -1.0305 0.3019 0.1885 29141TIP3 H243998 1.471 10.126 3.789 1.0095 -2.3429 -1.3981 29142TIP3 OH243999 1.772 5.400 0.476 0.1078 0.4217 -0.2603 29142TIP3 H144000 1.728 5.330 0.523 -0.4290 0.9667 0.0569 29142TIP3 H244001 1.843 5.356 0.429 -0.5159 -0.4136 -0.4596 29143TIP3 OH244002 9.269 2.002 12.846 0.5782 0.0943 0.0889 29143TIP3 H144003 9.338 2.020 12.909 1.0932 2.1468 -0.9736 29143TIP3 H244004 9.252 2.086 12.803 -2.9978 -0.1389 0.6822 29144TIP3 OH244005 2.671 2.447 8.213 0.9657 -0.0580 0.0842 29144TIP3 H144006 2.662 2.407 8.126 1.5873 -1.1776 0.5098 29144TIP3 H244007 2.754 2.492 8.211 1.8648 -1.6013 0.6364 29145TIP3 OH244008 6.232 3.356 3.571 -0.5366 -0.1039 0.2822 29145TIP3 H144009 6.301 3.305 3.528 -0.2658 -0.0870 0.6919 29145TIP3 H244010 6.279 3.419 3.625 -0.8740 -0.0198 0.4803 29146TIP3 OH244011 3.759 4.061 4.636 -0.7408 0.3123 -0.1117 29146TIP3 H144012 3.665 4.057 4.619 -0.8881 -0.1431 0.7715 29146TIP3 H244013 3.769 4.129 4.703 -0.5953 -0.5916 0.7973 29147TIP3 OH244014 11.224 10.018 1.207 0.4719 0.0558 0.1095 29147TIP3 H144015 11.198 9.980 1.291 2.7720 -3.1709 -0.4523 29147TIP3 H244016 11.142 10.032 1.161 -0.7069 -1.7197 1.5048 29148TIP3 OH244017 9.365 2.933 2.274 -0.3972 -0.2521 -0.0324 29148TIP3 H144018 9.300 2.952 2.342 -2.1539 -1.1029 -1.3905 29148TIP3 H244019 9.325 2.964 2.193 -0.0845 -2.7146 -1.2341 29149TIP3 OH244020 6.622 1.888 8.719 0.8621 0.0710 0.9560 29149TIP3 H144021 6.658 1.903 8.806 -0.3971 -0.2450 1.5476 29149TIP3 H244022 6.553 1.954 8.709 1.2510 0.3623 0.0318 29150TIP3 OH244023 0.520 9.022 10.655 -0.1181 -0.3811 0.6597 29150TIP3 H144024 0.578 8.948 10.675 1.1970 0.7063 0.9900 29150TIP3 H244025 0.502 9.012 10.561 1.3816 -0.2372 0.3246 29151TIP3 OH244026 11.086 6.350 0.986 0.3752 0.5785 0.0699 29151TIP3 H144027 11.022 6.395 0.931 0.4691 1.6050 0.7736 29151TIP3 H244028 11.034 6.289 1.038 0.1281 0.5347 -0.2210 29152TIP3 OH244029 8.816 5.612 2.302 -0.3148 0.2242 -0.5702 29152TIP3 H144030 8.865 5.578 2.377 -2.3846 -1.4491 0.1455 29152TIP3 H244031 8.881 5.656 2.248 1.5771 -0.1546 1.2713 29153TIP3 OH244032 2.121 8.946 10.302 -0.3371 0.2726 0.4933 29153TIP3 H144033 2.174 8.959 10.223 0.0977 0.2252 0.7736 29153TIP3 H244034 2.181 8.962 10.374 -0.9955 1.3521 0.8281 29154TIP3 OH244035 3.102 5.163 12.391 0.5333 0.4471 0.1367 29154TIP3 H144036 3.037 5.166 12.321 -1.0862 0.7440 1.5882 29154TIP3 H244037 3.178 5.209 12.355 -0.4156 1.0080 -1.2389 29155TIP3 OH244038 11.644 10.165 3.814 0.0560 -0.1927 0.0116 29155TIP3 H144039 11.640 10.176 3.719 0.6151 -2.1871 -0.2767 29155TIP3 H244040 11.733 10.133 3.830 -0.5895 -1.5820 0.9904 29156TIP3 OH244041 4.518 5.143 9.328 0.5720 -0.4193 0.1257 29156TIP3 H144042 4.439 5.100 9.359 1.3363 -1.8152 0.2440 29156TIP3 H244043 4.504 5.153 9.233 -0.6721 1.4686 0.4585 29157TIP3 OH244044 7.436 1.523 12.686 -0.7479 -0.6020 0.1260 29157TIP3 H144045 7.438 1.597 12.625 -0.8874 -0.7205 -0.0219 29157TIP3 H244046 7.524 1.521 12.724 -0.4682 -0.8995 -0.5129 29158TIP3 OH244047 2.663 5.564 10.146 0.4433 -0.0233 0.3698 29158TIP3 H144048 2.690 5.571 10.237 -1.1211 0.4076 0.8235 29158TIP3 H244049 2.719 5.494 10.110 1.8075 0.5184 1.3444 29159TIP3 OH244050 11.524 9.952 0.637 0.6949 0.0729 0.1580 29159TIP3 H144051 11.542 9.909 0.721 0.5743 -0.1222 0.0854 29159TIP3 H244052 11.455 9.899 0.598 -0.0488 0.8162 0.4358 29160TIP3 OH244053 0.469 0.478 2.351 -0.0434 -0.4866 -0.2322 29160TIP3 H144054 0.406 0.549 2.340 -0.3168 -0.8578 -1.2085 29160TIP3 H244055 0.488 0.477 2.444 0.4545 1.2694 -0.2835 29161TIP3 OH244056 4.188 2.969 3.015 0.1851 -0.3281 0.5875 29161TIP3 H144057 4.164 2.876 3.021 1.8404 -1.0955 -2.3474 29161TIP3 H244058 4.174 2.991 2.923 -0.2501 2.4221 1.2249 29162TIP3 OH244059 9.293 9.975 4.005 -0.6039 -0.0692 -0.0825 29162TIP3 H144060 9.199 9.956 4.004 -0.4816 -0.7114 -0.2216 29162TIP3 H244061 9.322 9.941 4.089 -0.2602 -1.1348 -0.6129 29163TIP3 OH244062 1.046 6.282 3.078 0.2905 -0.3402 0.2954 29163TIP3 H144063 1.044 6.192 3.045 0.7247 -0.5481 0.8266 29163TIP3 H244064 0.954 6.308 3.081 0.2379 -0.2869 -1.1465 29164TIP3 OH244065 10.265 8.799 4.259 -0.4425 -0.2900 0.5003 29164TIP3 H144066 10.201 8.782 4.190 0.8479 -0.4901 -0.6778 29164TIP3 H244067 10.332 8.731 4.247 -0.9168 -1.2850 2.9086 29165TIP3 OH244068 10.174 5.359 3.195 0.2022 0.1679 0.1582 29165TIP3 H144069 10.252 5.373 3.248 0.4886 -1.3221 0.1905 29165TIP3 H244070 10.208 5.332 3.109 -0.2368 3.0009 -1.0272 29166TIP3 OH244071 8.863 9.193 3.517 -0.0386 -0.1654 -0.1003 29166TIP3 H144072 8.955 9.172 3.535 0.3958 -1.2198 -2.9385 29166TIP3 H244073 8.819 9.108 3.519 -0.5353 0.0696 -0.6985 29167TIP3 OH244074 6.821 11.446 3.090 -0.1674 0.4358 -0.1171 29167TIP3 H144075 6.811 11.459 3.184 -1.8306 -1.4865 0.0679 29167TIP3 H244076 6.738 11.476 3.052 -0.9271 -1.8902 -0.4962 29168TIP3 OH244077 8.629 3.509 11.729 0.3594 0.1234 -0.5999 29168TIP3 H144078 8.633 3.457 11.648 -2.9680 -1.7892 0.2389 29168TIP3 H244079 8.672 3.454 11.794 -0.0828 0.0294 -0.3875 29169TIP3 OH244080 9.818 10.426 9.506 -0.2106 -0.9817 0.3453 29169TIP3 H144081 9.893 10.374 9.535 0.1481 -0.8040 -0.2653 29169TIP3 H244082 9.835 10.445 9.414 0.1679 1.0913 0.8096 29170TIP3 OH244083 9.672 7.757 11.828 0.0742 0.2278 -0.4024 29170TIP3 H144084 9.598 7.797 11.783 1.2992 1.0230 -1.7957 29170TIP3 H244085 9.645 7.666 11.842 -0.1589 -0.2669 -3.3980 29171TIP3 OH244086 9.151 9.601 10.660 0.4604 0.5684 -0.1592 29171TIP3 H144087 9.230 9.640 10.700 -0.5684 1.6051 0.9411 29171TIP3 H244088 9.133 9.524 10.714 1.3645 -0.3621 -1.1349 29172TIP3 OH244089 11.713 1.497 11.410 0.3298 0.3013 -0.4463 29172TIP3 H144090 11.631 1.461 11.376 -0.5470 1.9020 -0.1024 29172TIP3 H244091 11.712 1.476 11.503 -1.2200 2.9364 0.2167 29173TIP3 OH244092 3.102 0.146 3.613 -0.0055 0.1050 0.8910 29173TIP3 H144093 3.124 0.150 3.520 1.2555 -0.0822 1.1624 29173TIP3 H244094 3.039 0.217 3.626 -0.8194 -0.3861 -0.2552 29174TIP3 OH244095 9.247 0.865 3.607 0.1765 0.3410 0.1364 29174TIP3 H144096 9.248 0.880 3.701 0.6171 0.7779 0.0666 29174TIP3 H244097 9.318 0.803 3.591 -1.4459 -1.6738 0.3860 29175TIP3 OH244098 1.393 11.202 10.046 -0.7431 -0.4679 0.3882 29175TIP3 H144099 1.434 11.258 10.111 0.9250 0.4828 -1.3992 29175TIP3 H244100 1.318 11.252 10.015 -0.5865 -0.2141 0.4196 29176TIP3 OH244101 8.144 4.873 12.364 -0.5988 0.3161 0.0720 29176TIP3 H144102 8.091 4.860 12.286 0.1375 -0.2216 -0.3511 29176TIP3 H244103 8.127 4.796 12.418 -0.1979 0.1015 -0.1013 29177TIP3 OH244104 9.826 9.107 4.537 -0.4567 -0.3675 -0.0728 29177TIP3 H144105 9.793 9.183 4.489 -1.3074 -0.0890 0.8992 29177TIP3 H244106 9.919 9.124 4.548 -0.6391 0.5432 0.1396 29178TIP3 OH244107 1.716 6.273 1.528 0.8653 0.1531 0.0018 29178TIP3 H144108 1.627 6.304 1.545 0.8877 0.0183 0.3766 29178TIP3 H244109 1.717 6.254 1.434 -0.0580 -1.5434 0.2873 29179TIP3 OH244110 9.670 9.365 11.282 0.1525 -0.2900 0.1252 29179TIP3 H144111 9.582 9.369 11.321 1.1085 -1.1141 2.5919 29179TIP3 H244112 9.682 9.450 11.241 -1.9244 -0.2905 -0.5879 29180TIP3 OH244113 11.352 3.573 1.212 0.2865 -0.4165 -0.2393 29180TIP3 H144114 11.269 3.537 1.180 -0.6869 -0.2130 1.8646 29180TIP3 H244115 11.325 3.645 1.269 1.9884 0.3749 -0.3995 29181TIP3 OH244116 9.419 2.676 1.990 -0.7101 -0.1834 0.3561 29181TIP3 H144117 9.425 2.740 1.918 0.6256 1.0398 1.5023 29181TIP3 H244118 9.491 2.616 1.975 -1.0385 -0.5230 0.1274 29182TIP3 OH244119 1.509 10.144 11.212 -0.2151 0.0673 -0.3834 29182TIP3 H144120 1.585 10.196 11.188 -0.3617 1.0364 1.0991 29182TIP3 H244121 1.478 10.106 11.130 1.0235 0.7916 -1.2111 29183TIP3 OH244122 0.862 2.777 11.539 0.6897 -0.7992 -0.4049 29183TIP3 H144123 0.910 2.821 11.610 -0.7999 -1.1982 0.9210 29183TIP3 H244124 0.906 2.693 11.528 0.7453 -0.8618 0.2715 29184TIP3 OH244125 11.870 8.268 4.658 -0.3848 0.3538 -0.7973 29184TIP3 H144126 11.827 8.271 4.572 -1.1207 -1.4362 -0.5328 29184TIP3 H244127 11.799 8.280 4.721 -0.4616 -1.9655 -0.3743 29185TIP3 OH244128 4.052 8.886 8.240 -0.4690 -0.0472 0.0790 29185TIP3 H144129 3.963 8.884 8.206 -1.4232 -1.2919 2.3961 29185TIP3 H244130 4.092 8.805 8.209 -0.0431 0.5890 -1.0978 29186TIP3 OH244131 9.168 3.594 9.797 -0.2202 0.2713 -0.1246 29186TIP3 H144132 9.083 3.604 9.839 -0.6775 0.4561 -1.0559 29186TIP3 H244133 9.149 3.545 9.716 0.8877 -1.7504 0.7515 29187TIP3 OH244134 10.977 7.822 11.308 0.0937 -0.1672 0.1218 29187TIP3 H144135 10.981 7.772 11.390 0.0741 -1.8831 -0.8754 29187TIP3 H244136 10.921 7.769 11.251 -0.3781 1.2986 -0.8214 29188TIP3 OH244137 9.732 11.249 11.667 0.1536 0.2731 0.0401 29188TIP3 H144138 9.762 11.301 11.593 -1.4937 -0.3535 -1.1133 29188TIP3 H244139 9.702 11.314 11.731 2.1702 0.8395 0.4774 29189TIP3 OH244140 7.843 10.529 2.908 -0.5805 -0.4745 -0.7394 29189TIP3 H144141 7.900 10.515 2.833 -0.5152 0.2873 -0.8384 29189TIP3 H244142 7.767 10.575 2.872 -1.2385 -1.4401 -0.6037 29190TIP3 OH244143 5.196 11.152 3.522 -0.2081 0.1692 -0.2224 29190TIP3 H144144 5.196 11.241 3.485 -1.5915 0.1406 -0.3393 29190TIP3 H244145 5.138 11.158 3.598 0.7223 -0.3434 0.5423 29191TIP3 OH244146 5.331 6.033 0.593 -0.3060 0.0469 0.4931 29191TIP3 H144147 5.376 5.984 0.523 1.0465 0.7538 0.8272 29191TIP3 H244148 5.400 6.050 0.658 -1.5096 -0.5164 1.9831 29192TIP3 OH244149 0.036 8.633 1.485 -0.6222 -0.0710 0.1644 29192TIP3 H144150 0.004 8.546 1.461 0.1086 0.7968 -5.0795 29192TIP3 H244151 0.126 8.619 1.512 -0.7548 -0.9866 0.1529 29193TIP3 OH244152 11.896 6.519 0.207 -0.0718 -0.4578 0.0458 29193TIP3 H144153 11.857 6.453 0.149 0.4640 -0.6629 -0.0812 29193TIP3 H244154 11.884 6.602 0.160 -1.9985 -0.2382 0.8158 29194TIP3 OH244155 6.533 0.056 12.483 -0.7199 -0.3456 0.1571 29194TIP3 H144156 6.480 0.121 12.437 0.3172 1.0652 0.8771 29194TIP3 H244157 6.599 0.029 12.419 -0.6194 -0.0238 0.1222 29195TIP3 OH244158 1.319 3.221 12.286 0.1209 -0.3888 -0.3973 29195TIP3 H144159 1.362 3.236 12.202 0.0342 -2.8338 -0.9541 29195TIP3 H244160 1.226 3.212 12.265 -0.2195 1.2086 0.3001 29196TIP3 OH244161 1.494 11.067 8.649 -1.0882 0.5378 0.1331 29196TIP3 H144162 1.462 11.067 8.559 -1.5430 1.0484 0.2899 29196TIP3 H244163 1.590 11.069 8.640 -1.1373 1.4231 -0.3437 29197TIP3 OH244164 0.572 5.346 3.165 -0.1305 -0.2584 -0.4238 29197TIP3 H144165 0.667 5.336 3.176 -0.3273 -0.5890 1.2192 29197TIP3 H244166 0.557 5.329 3.072 1.3016 -1.2400 -0.5147 29198TIP3 OH244167 0.601 3.999 1.739 -0.2189 -0.4638 0.4709 29198TIP3 H144168 0.546 4.068 1.701 0.5884 0.7816 1.4757 29198TIP3 H244169 0.677 4.046 1.773 1.0342 -2.0356 -0.0614 29199TIP3 OH244170 7.461 8.959 2.672 0.2539 0.4026 0.2012 29199TIP3 H144171 7.478 8.929 2.583 1.2806 -0.5006 0.6684 29199TIP3 H244172 7.528 9.025 2.689 2.1224 -1.6383 1.3177 29200TIP3 OH244173 10.631 11.313 10.684 0.1563 0.1336 0.0467 29200TIP3 H144174 10.624 11.225 10.648 -0.2735 -0.5640 1.7476 29200TIP3 H244175 10.593 11.369 10.616 -0.0583 -1.0303 -0.8345 29201TIP3 OH244176 11.190 9.058 9.649 -0.4451 0.0280 0.4145 29201TIP3 H144177 11.189 8.974 9.602 1.5733 1.2943 -2.1096 29201TIP3 H244178 11.244 9.041 9.726 1.7508 -0.5900 -1.1453 29202TIP3 OH244179 8.817 3.349 0.337 -0.2996 -0.4882 -0.8057 29202TIP3 H144180 8.743 3.323 0.393 -0.0176 -1.0109 -0.6748 29202TIP3 H244181 8.895 3.321 0.385 0.0723 1.3929 -0.2366 29203TIP3 OH244182 10.101 0.387 0.155 -0.0229 0.1635 0.3245 29203TIP3 H144183 10.060 0.403 0.070 -0.2671 0.4945 0.5022 29203TIP3 H244184 10.028 0.392 0.217 -0.2096 -2.0203 0.3646 29204TIP3 OH244185 7.316 10.379 11.486 -0.0839 -0.0930 -0.0651 29204TIP3 H144186 7.295 10.470 11.463 1.8220 1.1272 2.4056 29204TIP3 H244187 7.377 10.350 11.418 -0.7703 0.4325 -0.9232 29205TIP3 OH244188 2.952 1.515 12.829 0.0406 -0.5389 0.2829 29205TIP3 H144189 2.974 1.607 12.841 1.4115 -0.4382 -2.3110 29205TIP3 H244190 3.025 1.467 12.868 0.4014 -0.4528 -0.2781 29206TIP3 OH244191 3.430 0.798 0.367 -0.0254 0.6220 0.2760 29206TIP3 H144192 3.492 0.857 0.324 -1.2452 1.6508 -0.1180 29206TIP3 H244193 3.360 0.784 0.303 0.2204 -1.2887 0.3590 29207TIP3 OH244194 4.049 2.395 2.438 -0.3193 -0.2060 0.5047 29207TIP3 H144195 3.971 2.429 2.394 -1.3540 -3.5025 -0.5468 29207TIP3 H244196 4.112 2.379 2.367 -0.1280 -0.9986 0.8419 29208TIP3 OH244197 4.288 8.241 11.598 -0.6967 0.7989 -0.4218 29208TIP3 H144198 4.331 8.156 11.584 -0.8922 0.4080 1.1173 29208TIP3 H244199 4.360 8.302 11.614 -0.5458 0.9764 -1.7054 29209TIP3 OH244200 3.633 3.943 1.619 -0.0525 -0.7453 0.3616 29209TIP3 H144201 3.595 4.004 1.556 1.0990 0.7468 1.0526 29209TIP3 H244202 3.563 3.925 1.681 -0.2200 0.4193 0.5267 29210TIP3 OH244203 9.321 8.687 11.452 0.4886 0.0761 0.0414 29210TIP3 H144204 9.325 8.688 11.548 -0.2145 -1.1738 0.1061 29210TIP3 H244205 9.241 8.638 11.432 -0.2359 1.7024 -1.1891 29211TIP3 OH244206 6.812 3.078 3.184 -0.0355 0.1572 0.1532 29211TIP3 H144207 6.737 3.126 3.147 -0.4679 -1.8193 -1.6972 29211TIP3 H244208 6.773 3.021 3.251 -0.0478 -0.1537 -0.1172 29212TIP3 OH244209 5.971 1.453 1.390 0.5869 -0.2100 -0.0741 29212TIP3 H144210 5.956 1.485 1.479 2.9058 0.3327 0.1826 29212TIP3 H244211 5.972 1.532 1.335 -2.0074 -0.6199 -0.8603 29213TIP3 OH244212 4.433 0.500 11.200 -0.2756 0.1191 -0.1978 29213TIP3 H144213 4.505 0.440 11.183 -0.8285 0.0146 -2.5056 29213TIP3 H244214 4.474 0.586 11.204 0.8024 -0.3282 4.9781 29214TIP3 OH244215 8.696 10.424 11.502 -0.4656 -0.7191 0.2235 29214TIP3 H144216 8.621 10.422 11.562 -1.0733 -0.4598 -0.5211 29214TIP3 H244217 8.713 10.518 11.488 -0.7367 -0.7766 -0.5146 29215TIP3 OH244218 9.221 0.599 1.586 -0.6275 -0.2327 -0.2643 29215TIP3 H144219 9.282 0.533 1.551 -2.0415 -0.6324 -2.1740 29215TIP3 H244220 9.271 0.681 1.584 -0.0969 -0.5512 -1.7361 29216TIP3 OH244221 2.154 10.788 10.406 0.4131 -0.0833 -0.6429 29216TIP3 H144222 2.219 10.742 10.353 1.8925 1.0431 0.1125 29216TIP3 H244223 2.206 10.836 10.471 -1.1749 0.9603 -0.0857 29217TIP3 OH244224 2.807 10.821 11.069 -0.0684 0.4173 -0.4725 29217TIP3 H144225 2.777 10.912 11.065 -0.2900 0.3467 -0.4153 29217TIP3 H244226 2.900 10.826 11.046 -0.0594 0.6687 -0.3893 29218TIP3 OH244227 10.843 11.568 4.704 -0.4983 -0.4565 -0.6455 29218TIP3 H144228 10.891 11.487 4.684 0.2183 -0.2739 0.2314 29218TIP3 H244229 10.899 11.613 4.767 -1.7129 -0.1000 0.2132 29219TIP3 OH244230 7.156 1.577 0.102 0.1717 0.8178 -0.6056 29219TIP3 H144231 7.188 1.651 0.154 -0.0072 0.2330 0.3644 29219TIP3 H244232 7.197 1.588 0.016 0.9180 1.5035 -0.1723 29220TIP3 OH244233 7.224 2.723 3.416 -0.4741 -0.2361 0.2518 29220TIP3 H144234 7.306 2.686 3.385 0.2831 1.3069 0.3099 29220TIP3 H244235 7.200 2.789 3.351 0.7375 2.5007 2.3367 29221TIP3 OH244236 5.791 1.282 1.184 -0.0091 0.3236 0.3693 29221TIP3 H144237 5.752 1.323 1.261 -0.2684 -0.3298 0.5925 29221TIP3 H244238 5.837 1.353 1.139 -2.0228 1.2703 -0.2771 29222TIP3 OH244239 1.089 7.987 3.658 -0.3338 -0.2537 0.1658 29222TIP3 H144240 1.164 7.954 3.608 -0.6118 0.6551 -0.9129 29222TIP3 H244241 1.068 7.917 3.720 2.3136 0.0610 1.5524 29223TIP3 OH244242 9.631 0.367 1.002 0.6531 -0.1414 -0.2307 29223TIP3 H144243 9.688 0.316 0.944 2.1275 -0.7252 1.6672 29223TIP3 H244244 9.542 0.346 0.971 1.2193 -3.2248 -0.0915 29224TIP3 OH244245 3.380 7.391 12.619 -0.2151 -0.0237 0.5837 29224TIP3 H144246 3.346 7.439 12.694 0.7002 -0.9584 1.6241 29224TIP3 H244247 3.432 7.455 12.571 0.0710 0.3171 1.3360 29225TIP3 OH244248 7.891 2.787 12.679 -0.3096 -0.6689 0.2221 29225TIP3 H144249 7.842 2.787 12.761 -2.0619 -1.7676 -0.7555 29225TIP3 H244250 7.943 2.867 12.682 -0.6620 -0.4699 2.1972 29226TIP3 OH244251 0.903 11.629 9.562 -0.4489 -0.6968 0.0166 29226TIP3 H144252 0.873 11.539 9.551 -1.9852 -0.3437 0.9921 29226TIP3 H244253 0.851 11.663 9.634 0.5581 0.7903 0.0838 29227TIP3 OH244254 10.148 3.968 4.225 0.7399 0.4882 0.2059 29227TIP3 H144255 10.242 3.982 4.223 0.4879 2.6041 0.2119 29227TIP3 H244256 10.116 4.013 4.147 -0.0534 -2.7039 -1.4534 29228TIP3 OH244257 8.022 2.563 12.617 -0.4268 0.0527 0.0031 29228TIP3 H144258 7.944 2.538 12.567 -0.7286 0.4278 0.2892 29228TIP3 H244259 7.999 2.645 12.659 -0.1227 -0.1879 0.6558 29229TIP3 OH244260 9.142 7.615 2.194 0.1690 0.5192 -0.3312 29229TIP3 H144261 9.100 7.696 2.224 0.1704 0.4888 -0.2451 29229TIP3 H244262 9.227 7.642 2.161 -0.4459 0.7695 -1.7700 29230TIP3 OH244263 10.285 0.105 11.302 0.0023 -0.2449 0.4803 29230TIP3 H144264 10.220 0.135 11.366 1.6038 0.4089 1.8827 29230TIP3 H244265 10.255 0.141 11.219 -2.1142 -1.0716 0.8174 29231TIP3 OH244266 1.715 0.636 10.242 -0.3400 0.0522 0.0408 29231TIP3 H144267 1.767 0.714 10.261 0.2788 -0.1700 -0.7021 29231TIP3 H244268 1.624 0.666 10.250 -0.1275 0.3835 1.5660 29232TIP3 OH244269 7.721 9.795 0.131 -0.0019 0.3495 0.5896 29232TIP3 H144270 7.755 9.884 0.141 -0.4168 0.3517 2.2792 29232TIP3 H244271 7.630 9.800 0.158 0.1676 -0.7293 1.4567 29233TIP3 OH244272 2.111 11.600 11.543 -0.0988 0.5269 -0.0973 29233TIP3 H144273 2.143 11.614 11.454 0.0398 -2.3069 -0.5846 29233TIP3 H244274 2.190 11.597 11.597 -0.0885 0.9893 -0.0876 29234TIP3 OH244275 4.935 2.486 4.451 0.1258 0.1193 0.5975 29234TIP3 H144276 4.986 2.472 4.371 1.6391 1.4655 1.2471 29234TIP3 H244277 4.940 2.581 4.465 -2.1576 0.2275 1.0103 29235TIP3 OH244278 7.478 10.849 3.519 -0.5792 -0.3370 -0.1408 29235TIP3 H144279 7.388 10.861 3.488 -1.5477 -2.3577 1.5671 29235TIP3 H244280 7.507 10.768 3.478 0.0887 -0.2257 0.0982 29236TIP3 OH244281 0.454 8.998 1.349 -0.0985 -0.1031 -0.4006 29236TIP3 H144282 0.397 8.975 1.277 -0.8348 -0.8244 0.3928 29236TIP3 H244283 0.480 8.914 1.388 0.9630 0.2356 -0.3375 29237TIP3 OH244284 4.640 2.239 10.839 0.2334 0.8159 0.5547 29237TIP3 H144285 4.676 2.306 10.896 -0.5811 0.8877 1.0110 29237TIP3 H244286 4.558 2.277 10.807 0.4877 0.6128 -0.3448 29238TIP3 OH244287 10.292 11.013 12.831 -0.3444 -0.4115 0.3087 29238TIP3 H144288 10.346 11.001 12.753 -1.7959 -0.6503 -0.7054 29238TIP3 H244289 10.339 11.079 12.883 1.7665 -1.8291 0.3227 29239TIP3 OH244290 1.598 8.796 4.525 0.5001 -0.2436 0.2633 29239TIP3 H144291 1.515 8.842 4.517 -0.3447 -1.6519 0.6201 29239TIP3 H244292 1.659 8.846 4.471 -0.6685 0.5878 -0.3111 29240TIP3 OH244293 7.219 9.463 12.361 0.4113 0.6563 0.2924 29240TIP3 H144294 7.272 9.386 12.339 0.3232 1.5397 -3.7727 29240TIP3 H244295 7.282 9.532 12.378 0.4773 0.1660 2.2518 29241TIP3 OH244296 2.108 10.707 1.291 0.9570 0.5615 0.3898 29241TIP3 H144297 2.155 10.629 1.262 -0.5108 -0.4741 0.6370 29241TIP3 H244298 2.021 10.698 1.251 0.1122 1.0452 2.0236 29242TIP3 OH244299 6.634 1.141 0.066 -0.0793 0.3226 -0.3753 29242TIP3 H144300 6.586 1.127 0.147 1.3665 0.9288 0.6227 29242TIP3 H244301 6.617 1.233 0.044 0.0320 0.3316 -0.4216 29243TIP3 OH244302 4.183 1.100 4.842 -0.3789 -0.2109 0.1636 29243TIP3 H144303 4.236 1.042 4.896 -1.1033 -2.0627 -1.0120 29243TIP3 H244304 4.095 1.061 4.844 -1.2750 1.7273 0.5638 29244TIP3 OH244305 2.507 4.261 11.154 -0.0631 0.4033 -0.4007 29244TIP3 H144306 2.511 4.201 11.079 0.8138 0.7566 -0.6508 29244TIP3 H244307 2.438 4.225 11.210 -0.2024 -0.2999 -1.0074 29245TIP3 OH244308 2.445 10.804 11.477 -0.4772 -0.4689 -0.4292 29245TIP3 H144309 2.415 10.827 11.565 -1.6245 0.8504 -1.1115 29245TIP3 H244310 2.388 10.732 11.450 0.2012 -1.2106 0.0654 29246TIP3 OH244311 9.039 8.025 0.001 0.0302 -0.0296 -0.4155 29246TIP3 H144312 9.102 7.955 0.018 -0.0136 0.5484 2.6270 29246TIP3 H244313 9.093 8.101 -0.017 0.3100 0.4272 2.0301 29247TIP3 OH244314 7.992 5.472 0.748 -0.2606 0.4581 0.1200 29247TIP3 H144315 8.032 5.548 0.790 -0.5034 0.6221 0.0553 29247TIP3 H244316 8.044 5.458 0.669 -1.3918 1.7608 -0.9111 29248TIP3 OH244317 6.367 5.178 9.141 -0.1873 0.0586 -0.5368 29248TIP3 H144318 6.438 5.202 9.202 -0.4572 -0.0496 -0.1759 29248TIP3 H244319 6.290 5.224 9.175 -0.3859 -0.1639 -0.6817 29249TIP3 OH244320 4.837 5.380 2.716 -0.2835 -0.1900 0.1638 29249TIP3 H144321 4.900 5.381 2.788 -3.7626 -0.2772 3.5086 29249TIP3 H244322 4.850 5.296 2.673 1.9778 -0.0816 0.5275 29250TIP3 OH244323 9.393 2.413 11.897 0.3372 -0.2078 0.1097 29250TIP3 H144324 9.375 2.394 11.989 -0.3524 1.7118 0.4180 29250TIP3 H244325 9.343 2.493 11.879 0.0563 -0.8070 -2.0763 29251TIP3 OH244326 7.804 7.796 9.378 -0.2472 0.3612 -0.3499 29251TIP3 H144327 7.763 7.728 9.323 0.3342 0.4098 -0.8550 29251TIP3 H244328 7.879 7.752 9.418 0.1961 0.7249 -0.7658 29252TIP3 OH244329 2.854 3.514 12.208 -1.1574 0.3714 -0.3413 29252TIP3 H144330 2.875 3.566 12.130 0.2753 0.6168 0.1789 29252TIP3 H244331 2.836 3.426 12.174 -0.6508 0.5014 -0.9706 29253TIP3 OH244332 9.327 11.334 12.219 0.2566 -0.4731 0.5655 29253TIP3 H144333 9.350 11.292 12.302 -0.9225 1.7476 2.1003 29253TIP3 H244334 9.375 11.417 12.220 -1.5479 0.6293 0.1637 29254TIP3 OH244335 11.841 11.086 11.801 0.2703 -0.4747 0.5622 29254TIP3 H144336 11.813 11.170 11.837 -0.5260 -1.0235 1.2714 29254TIP3 H244337 11.853 11.030 11.878 1.9906 -0.6699 0.1814 29255TIP3 OH244338 0.389 1.922 3.521 -0.3374 0.2878 -0.3788 29255TIP3 H144339 0.447 1.926 3.445 0.3906 0.5323 0.1740 29255TIP3 H244340 0.352 2.010 3.527 2.5387 1.5086 1.7437 29256TIP3 OH244341 4.953 7.222 8.710 -0.0472 0.2569 0.1968 29256TIP3 H144342 4.877 7.207 8.655 -1.8954 0.1818 2.5971 29256TIP3 H244343 5.016 7.155 8.684 -0.8724 0.1650 -1.6716 29257TIP3 OH244344 10.737 0.573 4.132 0.2286 -0.5226 0.0890 29257TIP3 H144345 10.678 0.518 4.080 -1.7911 1.0701 0.5676 29257TIP3 H244346 10.747 0.525 4.215 -1.5986 -0.1908 0.5474 29258TIP3 OH244347 7.374 5.334 12.927 0.1561 0.4672 -0.0594 29258TIP3 H144348 7.455 5.353 12.974 1.4455 1.3722 -2.4519 29258TIP3 H244349 7.372 5.399 12.857 -2.1957 -0.1348 -0.6184 29259TIP3 OH244350 7.050 7.971 12.543 0.1694 0.0339 0.5234 29259TIP3 H144351 7.078 8.047 12.491 0.2259 -0.4941 -0.2302 29259TIP3 H244352 7.048 7.899 12.480 -1.3408 -0.2856 0.9120 29260TIP3 OH244353 1.081 10.884 2.678 -0.2985 0.4370 -0.0695 29260TIP3 H144354 1.139 10.937 2.623 1.1751 0.0349 1.0203 29260TIP3 H244355 1.022 10.841 2.616 -1.2170 2.9041 -1.0313 29261TIP3 OH244356 4.345 6.565 1.575 -1.3982 0.1083 -0.0757 29261TIP3 H144357 4.258 6.547 1.612 -0.8909 -3.1391 -0.1656 29261TIP3 H244358 4.367 6.486 1.525 1.8314 0.5581 0.3969 29262TIP3 OH244359 7.561 8.488 4.039 0.0951 -0.0478 -0.1375 29262TIP3 H144360 7.501 8.450 4.105 0.7092 -0.5525 0.1377 29262TIP3 H244361 7.515 8.476 3.956 0.1739 -1.2132 -0.0334 29263TIP3 OH244362 6.900 10.930 9.105 -0.1267 -0.1458 -0.2671 29263TIP3 H144363 6.847 11.010 9.104 -0.3593 -0.2741 0.9577 29263TIP3 H244364 6.929 10.920 9.014 -2.0770 0.0044 -0.9543 29264TIP3 OH244365 2.513 7.227 3.248 -0.0255 0.1039 -0.3725 29264TIP3 H144366 2.534 7.152 3.192 -0.4003 -1.0730 0.9970 29264TIP3 H244367 2.426 7.208 3.283 -0.5145 1.6244 -0.6814 29265TIP3 OH244368 7.938 4.624 9.350 0.5116 0.7707 -0.0052 29265TIP3 H144369 8.007 4.572 9.308 -0.9666 0.7442 -2.5531 29265TIP3 H244370 7.921 4.578 9.432 2.2898 -0.2177 -0.1294 29266TIP3 OH244371 2.252 4.539 12.833 -0.4052 0.5747 0.4349 29266TIP3 H144372 2.260 4.588 12.915 -2.3238 0.1580 0.9261 29266TIP3 H244373 2.159 4.547 12.810 -0.3865 -1.2987 -0.4400 29267TIP3 OH244374 10.480 11.008 0.313 0.0218 0.0187 -0.4800 29267TIP3 H144375 10.532 11.083 0.285 -0.3108 2.1166 3.7536 29267TIP3 H244376 10.390 11.034 0.294 0.0305 -0.5699 -1.4248 29268TIP3 OH244377 9.382 11.086 5.274 0.1982 -0.0380 -0.1037 29268TIP3 H144378 9.320 11.067 5.345 -1.2852 -1.0149 -1.5851 29268TIP3 H244379 9.461 11.038 5.297 -0.7448 -1.4698 0.2264 29269TIP3 OH244380 1.428 11.899 8.590 -0.5541 0.3377 0.3155 29269TIP3 H144381 1.431 11.822 8.534 -2.3412 0.8060 -0.4991 29269TIP3 H244382 1.340 11.935 8.576 -1.3010 0.2045 3.7852 29270TIP3 OH244383 10.518 11.458 1.955 0.3161 0.0760 -0.6704 29270TIP3 H144384 10.434 11.416 1.936 0.1294 0.2763 -0.2985 29270TIP3 H244385 10.574 11.434 1.881 -0.2025 0.3126 -1.1406 29271TIP3 OH244386 9.242 11.039 4.304 -0.2237 0.3020 0.1179 29271TIP3 H144387 9.211 11.128 4.287 -0.6232 0.9386 3.4621 29271TIP3 H244388 9.167 10.983 4.282 -0.5314 0.9522 -0.5115 29272TIP3 OH244389 3.858 1.125 2.970 -0.4767 -0.6570 0.2063 29272TIP3 H144390 3.933 1.152 2.917 -0.1843 0.4561 1.1520 29272TIP3 H244391 3.786 1.117 2.907 -0.4809 1.9591 -0.2343 29273TIP3 OH244392 4.559 4.751 8.585 0.2172 0.5255 -0.7387 29273TIP3 H144393 4.495 4.778 8.519 -0.4278 -0.2631 -0.4545 29273TIP3 H244394 4.539 4.659 8.601 0.2004 0.7667 0.7406 29274TIP3 OH244395 7.799 6.714 8.190 -0.2533 -0.2318 -0.7135 29274TIP3 H144396 7.845 6.729 8.272 -0.7385 -3.3493 0.2628 29274TIP3 H244397 7.866 6.718 8.122 0.5639 0.0270 0.1022 29275TIP3 OH244398 10.540 9.672 9.397 -0.7988 -0.5448 0.4145 29275TIP3 H144399 10.505 9.697 9.482 -0.6197 0.2041 0.2790 29275TIP3 H244400 10.523 9.578 9.390 -2.0788 -0.3566 0.6798 29276TIP3 OH244401 8.907 6.179 2.351 0.2388 -0.6426 -0.2897 29276TIP3 H144402 8.826 6.150 2.393 0.9831 -1.8442 0.3648 29276TIP3 H244403 8.973 6.170 2.419 1.1669 -0.9848 -1.2141 29277TIP3 OH244404 8.928 9.378 0.049 -0.0761 -0.7418 -0.6847 29277TIP3 H144405 8.952 9.287 0.066 0.4335 -0.8928 -2.0546 29277TIP3 H244406 8.884 9.407 0.129 -1.7415 -2.7020 -0.8284 29278TIP3 OH244407 8.361 7.995 10.653 0.6566 -0.3713 0.2266 29278TIP3 H144408 8.387 8.085 10.676 -0.6791 0.0482 0.1911 29278TIP3 H244409 8.437 7.942 10.676 1.5678 0.7909 0.0312 29279TIP3 OH244410 7.816 3.087 11.607 -0.5266 0.0130 0.3424 29279TIP3 H144411 7.739 3.138 11.634 -2.0296 -0.5783 -2.4085 29279TIP3 H244412 7.796 2.998 11.634 -1.7551 -0.4716 -1.9420 29280TIP3 OH244413 4.177 9.186 1.019 -0.6565 -0.2763 -0.5931 29280TIP3 H144414 4.169 9.161 1.111 -0.4450 -1.1841 -0.8198 29280TIP3 H244415 4.219 9.112 0.976 -0.7723 0.1246 -1.4338 29281TIP3 OH244416 5.657 8.554 2.444 -0.2211 -0.0115 -0.1081 29281TIP3 H144417 5.601 8.486 2.480 -0.6587 0.5436 0.2885 29281TIP3 H244418 5.616 8.636 2.472 -0.4018 0.4482 -1.6123 29282TIP3 OH244419 4.722 3.957 3.055 0.0987 0.2313 0.1637 29282TIP3 H144420 4.738 3.968 3.149 0.4830 0.8985 0.0273 29282TIP3 H244421 4.633 3.988 3.042 -0.2038 -0.5161 0.4171 29283TIP3 OH244422 4.772 11.265 8.440 0.3664 -0.1060 -0.4087 29283TIP3 H144423 4.745 11.319 8.366 -1.1089 1.1035 0.9422 29283TIP3 H244424 4.868 11.266 8.436 0.3379 1.2261 -1.3937 29284TIP3 OH244425 5.030 6.532 8.405 0.2751 0.0514 0.6734 29284TIP3 H144426 5.117 6.498 8.385 0.6077 1.7638 -1.0546 29284TIP3 H244427 5.043 6.586 8.483 0.9980 1.0612 -0.1192 29285TIP3 OH244428 11.819 9.500 3.830 -0.1390 -0.4089 0.1094 29285TIP3 H144429 11.879 9.497 3.756 0.3651 5.3283 -0.1602 29285TIP3 H244430 11.732 9.497 3.791 0.0707 -0.8208 -0.3338 29286TIP3 OH244431 10.101 6.927 3.472 -0.6951 0.2400 -0.3631 29286TIP3 H144432 10.122 6.837 3.448 -0.6784 0.4041 -0.9825 29286TIP3 H244433 10.178 6.957 3.521 -1.3268 -0.5628 1.2247 29287TIP3 OH244434 1.763 9.846 3.150 0.0575 -0.3821 0.2041 29287TIP3 H144435 1.751 9.755 3.123 0.6283 -0.9343 1.7018 29287TIP3 H244436 1.791 9.890 3.070 -0.3849 -1.4819 -0.5907 29288TIP3 OH244437 1.374 3.888 12.683 -0.2085 -0.1299 -0.0356 29288TIP3 H144438 1.394 3.978 12.655 1.2836 0.0886 1.5635 29288TIP3 H244439 1.450 3.837 12.655 -0.8174 -0.8191 -0.4709 29289TIP3 OH244440 4.827 11.008 2.673 0.2359 0.4237 0.1753 29289TIP3 H144441 4.899 10.951 2.649 0.6486 0.4256 1.3568 29289TIP3 H244442 4.844 11.090 2.626 -0.1823 -0.2670 -1.2566 29290TIP3 OH244443 4.688 2.338 8.148 0.0642 -0.5456 -1.0106 29290TIP3 H144444 4.612 2.398 8.150 -0.1138 -0.6891 -2.3003 29290TIP3 H244445 4.761 2.392 8.178 -0.3582 -0.1090 -0.7342 29291TIP3 OH244446 2.951 6.046 11.176 -0.2984 0.2225 0.3641 29291TIP3 H144447 2.985 6.117 11.230 1.3390 -0.1514 -0.1203 29291TIP3 H244448 3.021 5.981 11.176 -1.0489 -0.6072 -0.6432 29292TIP3 OH244449 7.529 6.185 10.999 0.4130 0.1083 -0.3214 29292TIP3 H144450 7.591 6.118 10.973 0.4222 -0.0226 0.0276 29292TIP3 H244451 7.526 6.179 11.095 1.7249 1.7464 -0.1311 29293TIP3 OH244452 11.816 9.500 12.153 0.0380 -0.7812 -0.1801 29293TIP3 H144453 11.736 9.546 12.180 -0.1940 -1.3438 0.1046 29293TIP3 H244454 11.880 9.570 12.137 0.4327 -0.3937 2.5503 29294TIP3 OH244455 8.207 1.398 1.831 0.3944 0.4740 0.5676 29294TIP3 H144456 8.236 1.376 1.743 -1.8810 -0.3792 -0.0447 29294TIP3 H244457 8.160 1.481 1.821 -0.9020 -0.2080 0.6930 29295TIP3 OH244458 11.105 5.073 0.486 0.4012 0.1033 -0.4671 29295TIP3 H144459 11.107 4.980 0.510 0.2333 -0.3114 -1.9901 29295TIP3 H244460 11.029 5.107 0.532 1.3451 -0.1259 1.3614 29296TIP3 OH244461 3.704 9.018 0.351 -0.5560 0.0742 0.0567 29296TIP3 H144462 3.725 8.931 0.384 1.7936 0.8732 0.8404 29296TIP3 H244463 3.710 9.009 0.256 0.3106 -0.4876 0.1532 29297TIP3 OH244464 0.722 8.056 1.138 0.3124 0.0665 0.5986 29297TIP3 H144465 0.772 8.137 1.127 0.9278 -0.5164 -1.3482 29297TIP3 H244466 0.680 8.042 1.053 -0.0143 -1.4853 0.9819 29298TIP3 OH244467 8.023 3.033 4.172 -0.1379 0.3604 0.3691 29298TIP3 H144468 8.018 3.095 4.244 -0.1470 1.4749 -0.5618 29298TIP3 H244469 8.110 2.994 4.179 0.3563 1.4186 0.2206 29299TIP3 OH244470 11.834 2.205 10.688 0.5328 1.2507 -0.0482 29299TIP3 H144471 11.745 2.220 10.720 0.1834 0.3572 -0.5419 29299TIP3 H244472 11.847 2.272 10.621 -0.2213 0.6766 -0.7935 29300TIP3 OH244473 7.502 3.461 9.114 -0.1163 -0.5906 -0.0286 29300TIP3 H144474 7.487 3.402 9.040 -1.7497 -0.7163 0.3585 29300TIP3 H244475 7.440 3.431 9.181 -0.6039 1.2223 0.3767 29301TIP3 OH244476 3.117 2.577 0.186 -0.5349 -0.0845 0.2521 29301TIP3 H144477 3.070 2.654 0.154 1.0491 1.2867 1.0574 29301TIP3 H244478 3.107 2.511 0.117 -1.6230 0.9619 -0.6193 29302TIP3 OH244479 0.888 0.354 3.841 0.0585 0.4592 -0.3569 29302TIP3 H144480 0.840 0.312 3.912 0.4867 -0.2238 -0.4616 29302TIP3 H244481 0.921 0.436 3.879 -0.1676 0.3539 0.0695 29303TIP3 OH244482 6.166 2.892 3.698 0.1426 -0.1451 -0.2252 29303TIP3 H144483 6.129 2.919 3.614 -0.9207 -0.9759 -0.0527 29303TIP3 H244484 6.125 2.949 3.762 -0.4282 -0.6855 -0.0953 29304TIP3 OH244485 8.242 4.671 9.923 -0.3668 -0.4078 0.0116 29304TIP3 H144486 8.266 4.704 9.836 -1.2806 1.1805 0.3221 29304TIP3 H244487 8.225 4.578 9.909 -1.0637 -0.0682 -1.6522 29305TIP3 OH244488 6.068 9.198 1.963 -0.0373 0.6478 -0.7934 29305TIP3 H144489 6.147 9.150 1.989 0.3214 1.8283 0.4229 29305TIP3 H244490 6.100 9.271 1.910 -0.2354 1.4353 0.1467 29306TIP3 OH244491 2.605 3.274 10.530 -0.2028 0.1191 -0.1190 29306TIP3 H144492 2.636 3.184 10.540 -2.4046 -0.6729 -0.0226 29306TIP3 H244493 2.592 3.285 10.436 -0.4578 0.1384 -0.0830 29307TIP3 OH244494 2.693 9.532 0.458 0.0770 -0.2174 0.2694 29307TIP3 H144495 2.663 9.613 0.499 0.3515 -0.3226 0.6788 29307TIP3 H244496 2.641 9.526 0.378 0.4753 0.6736 -0.0802 29308TIP3 OH244497 0.938 7.677 3.295 0.4023 0.0501 -0.1243 29308TIP3 H144498 0.872 7.608 3.287 -1.1174 1.5117 -0.5994 29308TIP3 H244499 0.908 7.731 3.368 1.5028 0.3076 0.1637 29309TIP3 OH244500 5.444 6.255 4.387 0.0708 -0.4246 -0.8377 29309TIP3 H144501 5.522 6.260 4.331 1.3116 -2.4783 0.5782 29309TIP3 H244502 5.458 6.322 4.453 -0.8965 1.2876 -2.2764 29310TIP3 OH244503 0.455 2.968 10.773 -0.2714 -0.2217 -0.3924 29310TIP3 H144504 0.367 2.934 10.786 -1.0423 1.5418 -0.6060 29310TIP3 H244505 0.471 3.023 10.849 0.0806 0.5168 -0.9792 29311TIP3 OH244506 10.804 7.134 9.227 -0.3316 0.2386 -0.3712 29311TIP3 H144507 10.774 7.049 9.260 1.7664 -0.6449 -0.6027 29311TIP3 H244508 10.791 7.129 9.133 0.5736 -0.1777 -0.4814 29312TIP3 OH244509 6.660 11.750 1.567 0.0547 -0.6173 -0.2513 29312TIP3 H144510 6.707 11.690 1.626 0.1760 0.5478 0.8756 29312TIP3 H244511 6.568 11.726 1.576 0.0548 -0.3342 0.5573 29313TIP3 OH244512 9.968 6.066 9.641 0.0846 0.4661 -0.3477 29313TIP3 H144513 9.879 6.054 9.672 -1.1205 0.5953 -3.4307 29313TIP3 H244514 9.980 5.999 9.574 1.5517 1.7619 -1.4680 29314TIP3 OH244515 2.771 6.740 9.719 0.0576 0.4851 0.0746 29314TIP3 H144516 2.713 6.680 9.673 -0.1971 0.9968 -0.2838 29314TIP3 H244517 2.815 6.686 9.784 -0.3984 -0.0253 -0.0343 29315TIP3 OH244518 11.315 10.226 11.782 -0.4432 0.3151 0.5001 29315TIP3 H144519 11.310 10.240 11.687 0.6333 0.7469 0.4985 29315TIP3 H244520 11.266 10.145 11.796 -0.3546 0.0783 -0.4702 29316TIP3 OH244521 2.770 2.583 9.189 -0.0308 0.3537 0.1898 29316TIP3 H144522 2.753 2.579 9.095 1.5827 -1.1009 -0.1037 29316TIP3 H244523 2.713 2.652 9.221 -0.0332 1.4609 -1.9968 29317TIP3 OH244524 0.615 8.183 9.456 0.1543 0.1110 -0.0335 29317TIP3 H144525 0.575 8.100 9.481 -0.5991 0.6583 0.6564 29317TIP3 H244526 0.696 8.187 9.507 -0.0982 0.0561 0.3807 29318TIP3 OH244527 8.517 2.804 2.293 0.4257 0.6447 -1.1179 29318TIP3 H144528 8.481 2.723 2.331 0.9483 0.6527 -0.6000 29318TIP3 H244529 8.440 2.859 2.280 0.2604 0.8118 0.3478 29319TIP3 OH244530 4.774 8.511 12.844 -0.0912 0.1460 -0.4281 29319TIP3 H144531 4.818 8.426 12.847 1.3799 0.8787 -0.4332 29319TIP3 H244532 4.683 8.491 12.862 -0.0177 -1.6009 -1.6947 29320TIP3 OH244533 2.129 3.798 3.474 -0.3887 -0.1533 0.2718 29320TIP3 H144534 2.041 3.799 3.511 -1.0524 1.7987 -1.1555 29320TIP3 H244535 2.184 3.839 3.541 -0.7329 -0.5690 0.8113 29321TIP3 OH244536 6.114 6.683 11.197 1.0341 -0.6125 0.4117 29321TIP3 H144537 6.055 6.616 11.232 1.7083 -1.2401 0.3679 29321TIP3 H244538 6.181 6.634 11.150 1.7195 0.0718 0.6462 29322TIP3 OH244539 9.844 2.725 1.207 0.1298 0.1795 -0.1929 29322TIP3 H144540 9.823 2.750 1.297 2.7877 0.3541 0.4512 29322TIP3 H244541 9.938 2.742 1.198 0.1152 -0.6220 -2.7528 29323TIP3 OH244542 11.374 3.892 2.201 -0.2020 -0.4750 -0.0134 29323TIP3 H144543 11.380 3.890 2.297 -0.6920 1.8642 0.1177 29323TIP3 H244544 11.455 3.849 2.172 0.2145 -0.7450 1.4468 29324TIP3 OH244545 8.787 4.798 3.226 -0.0142 -0.5380 0.3987 29324TIP3 H144546 8.753 4.708 3.219 -3.1589 0.3843 1.7665 29324TIP3 H244547 8.817 4.804 3.316 -1.1730 0.1209 0.7690 29325TIP3 OH244548 11.446 1.737 4.477 0.0629 -0.2340 0.1372 29325TIP3 H144549 11.375 1.690 4.433 0.6904 -0.1041 -1.0753 29325TIP3 H244550 11.443 1.706 4.567 -1.3575 -0.4317 0.0473 29326TIP3 OH244551 0.738 4.789 9.299 0.7471 0.0197 -0.1738 29326TIP3 H144552 0.804 4.849 9.333 -0.0454 2.0526 -2.0106 29326TIP3 H244553 0.670 4.846 9.262 -1.1401 -2.0000 -0.0511 29327TIP3 OH244554 10.972 4.934 12.004 0.4835 -0.4775 -0.3172 29327TIP3 H144555 11.003 4.946 11.914 0.3524 0.6094 -0.2402 29327TIP3 H244556 11.051 4.941 12.058 0.2467 1.7294 -0.1632 29328TIP3 OH244557 4.360 2.616 2.615 -0.4348 0.1612 -0.4335 29328TIP3 H144558 4.368 2.536 2.667 0.0567 0.7495 0.4217 29328TIP3 H244559 4.372 2.587 2.525 -3.3966 -1.2201 -0.4953 29329TIP3 OH244560 4.272 6.491 12.116 -0.5361 -0.0360 -0.1474 29329TIP3 H144561 4.206 6.460 12.178 1.5063 -1.7934 1.3405 29329TIP3 H244562 4.287 6.416 12.058 1.1297 -0.2378 0.4804 29330TIP3 OH244563 7.092 5.196 9.257 0.5562 0.4159 0.0174 29330TIP3 H144564 7.177 5.155 9.243 1.5439 1.3654 2.5503 29330TIP3 H244565 7.034 5.124 9.283 0.4953 -0.2480 -1.8028 29331TIP3 OH244566 1.149 0.285 11.344 0.4930 -0.3101 -0.4458 29331TIP3 H144567 1.131 0.259 11.434 -0.4293 0.9284 -0.2434 29331TIP3 H244568 1.217 0.352 11.352 -2.8976 3.5037 -0.0755 29332TIP3 OH244569 8.707 5.973 3.231 -0.0833 0.7470 -0.1875 29332TIP3 H144570 8.762 5.896 3.218 -2.8378 -1.2201 -1.3561 29332TIP3 H244571 8.743 6.039 3.172 3.1886 0.9874 1.8357 29333TIP3 OH244572 5.084 8.103 3.699 -0.1246 0.1590 -0.4979 29333TIP3 H144573 5.049 8.179 3.653 -0.0458 0.2419 -0.4198 29333TIP3 H244574 5.017 8.082 3.765 0.1432 0.5466 -0.0983 29334TIP3 OH244575 2.487 9.387 3.290 0.0257 -0.3779 -0.0727 29334TIP3 H144576 2.470 9.475 3.259 0.4170 -0.0985 0.4839 29334TIP3 H244577 2.404 9.357 3.325 -0.5541 -0.8696 -1.7449 29335TIP3 OH244578 8.383 0.637 12.026 -0.6095 0.1683 0.3502 29335TIP3 H144579 8.439 0.700 11.981 -0.2290 0.7835 1.6237 29335TIP3 H244580 8.426 0.553 12.013 -0.3729 0.3732 -0.2053 29336TIP3 OH244581 9.159 1.167 11.318 0.2758 -0.4772 0.4074 29336TIP3 H144582 9.143 1.234 11.251 0.6371 -0.9745 -0.1880 29336TIP3 H244583 9.072 1.131 11.336 0.2527 -0.7954 -0.2915 29337TIP3 OH244584 3.575 0.127 1.736 -0.0788 0.5397 0.3842 29337TIP3 H144585 3.619 0.212 1.739 -2.0041 1.7521 -2.2560 29337TIP3 H244586 3.537 0.122 1.648 -2.1744 -1.9460 1.2910 29338TIP3 OH244587 0.481 3.532 11.988 -0.9556 0.3685 -0.1660 29338TIP3 H144588 0.432 3.613 11.975 -0.2587 1.3171 2.5323 29338TIP3 H244589 0.496 3.528 12.082 -0.0547 -2.3904 -0.3514 29339TIP3 OH244590 9.526 11.779 2.968 -0.0298 0.4520 0.3813 29339TIP3 H144591 9.431 11.783 2.956 0.1583 -1.4165 -2.8029 29339TIP3 H244592 9.555 11.869 2.961 -1.4093 0.8564 -0.4979 29340TIP3 OH244593 0.859 7.503 0.814 0.9160 0.6948 -0.1459 29340TIP3 H144594 0.815 7.534 0.735 -0.2454 -0.1613 0.1286 29340TIP3 H244595 0.819 7.418 0.832 1.1645 0.8599 1.3474 29341TIP3 OH244596 6.334 0.910 11.958 0.0642 -0.6847 0.4069 29341TIP3 H144597 6.302 0.964 12.031 1.7322 0.1566 0.5716 29341TIP3 H244598 6.264 0.915 11.893 -0.5784 0.2684 1.1308 29342TIP3 OH244599 3.746 10.284 1.331 -0.0050 0.2131 0.0375 29342TIP3 H144600 3.765 10.342 1.257 -2.2114 -0.8846 -1.4778 29342TIP3 H244601 3.659 10.309 1.360 -0.2229 -1.0988 0.5858 29343TIP3 OH244602 9.418 11.608 3.774 0.3135 -0.3696 -0.5570 29343TIP3 H144603 9.428 11.559 3.693 -0.0762 0.8441 -1.3505 29343TIP3 H244604 9.456 11.693 3.757 2.8160 -0.9605 1.4455 29344TIP3 OH244605 6.054 10.553 3.201 0.1737 -0.0829 -0.2237 29344TIP3 H144606 6.071 10.590 3.115 0.8180 0.4722 0.1338 29344TIP3 H244607 6.040 10.460 3.184 0.0943 0.0514 -0.9468 29345TIP3 OH244608 7.673 7.009 4.564 -0.1601 -0.4361 -0.9190 29345TIP3 H144609 7.763 7.024 4.533 0.7367 -0.7112 1.3389 29345TIP3 H244610 7.670 7.052 4.649 -1.2906 -2.8119 0.3326 29346TIP3 OH244611 0.990 5.684 2.271 -0.1743 0.6582 -0.2895 29346TIP3 H144612 1.031 5.705 2.187 -0.5033 -0.2730 -0.6926 29346TIP3 H244613 1.038 5.738 2.335 2.8734 -1.5744 -0.4563 29347TIP3 OH244614 10.390 5.885 0.143 -0.0985 0.2528 0.0099 29347TIP3 H144615 10.316 5.828 0.121 -0.0863 0.4382 -0.5272 29347TIP3 H244616 10.424 5.849 0.225 -0.2239 -0.3840 -0.2074 29348TIP3 OH244617 4.175 0.836 4.678 -0.5126 -0.0891 0.0579 29348TIP3 H144618 4.206 0.767 4.736 -0.2461 0.8284 1.0324 29348TIP3 H244619 4.249 0.855 4.621 -0.9229 -1.3084 -0.9212 29349TIP3 OH244620 8.392 9.370 12.040 0.0198 0.2608 -0.2324 29349TIP3 H144621 8.433 9.457 12.034 1.4205 -0.4196 -1.1210 29349TIP3 H244622 8.449 9.314 11.988 -1.6666 -0.9151 -0.8805 29350TIP3 OH244623 6.158 6.628 9.904 -0.6522 0.2313 0.4360 29350TIP3 H144624 6.125 6.622 9.993 2.6427 -1.5225 1.7065 29350TIP3 H244625 6.198 6.715 9.899 1.3486 -0.5537 1.6287 29351TIP3 OH244626 9.380 2.637 10.822 0.3135 0.0169 0.3656 29351TIP3 H144627 9.455 2.689 10.851 -1.5242 2.9371 0.1866 29351TIP3 H244628 9.373 2.655 10.728 -0.3845 -0.5411 0.3008 29352TIP3 OH244629 9.089 11.867 10.715 -0.6560 -0.0912 0.1197 29352TIP3 H144630 9.031 11.792 10.706 -1.7443 0.8906 -2.0040 29352TIP3 H244631 9.085 11.891 10.808 -1.1606 -1.9357 0.6043 29353TIP3 OH244632 6.848 9.267 1.286 -0.1345 0.0843 -0.4153 29353TIP3 H144633 6.779 9.209 1.318 1.3413 -1.3295 0.3448 29353TIP3 H244634 6.806 9.353 1.281 -1.6553 -0.4995 1.1071 29354TIP3 OH244635 5.894 8.445 0.773 0.1240 -0.0603 0.4898 29354TIP3 H144636 5.952 8.499 0.827 2.2036 -1.3706 -0.3113 29354TIP3 H244637 5.842 8.396 0.836 1.8708 -0.8896 1.3632 29355TIP3 OH244638 5.748 10.021 10.147 -0.0495 -0.1398 0.3362 29355TIP3 H144639 5.699 10.101 10.128 -0.5261 -0.1547 1.4232 29355TIP3 H244640 5.684 9.963 10.187 0.4440 -0.8364 0.1292 29356TIP3 OH244641 2.911 9.391 2.779 0.2455 -0.0859 -0.4355 29356TIP3 H144642 2.841 9.327 2.791 1.3364 -1.2791 -0.1652 29356TIP3 H244643 2.868 9.467 2.740 -1.2966 -0.5441 0.2890 29357TIP3 OH244644 4.156 3.665 8.637 -0.1856 0.1678 0.6669 29357TIP3 H144645 4.065 3.659 8.606 -0.8136 -0.8516 2.5544 29357TIP3 H244646 4.192 3.577 8.625 0.2477 0.3234 0.7938 29358TIP3 OH244647 3.185 9.955 0.266 -0.1865 -0.3782 -0.4199 29358TIP3 H144648 3.249 9.953 0.194 0.7297 -0.9900 0.3811 29358TIP3 H244649 3.197 9.870 0.310 -1.5828 -0.5117 -0.2710 29359TIP3 OH244650 5.090 7.594 9.739 0.1139 -0.1808 0.0271 29359TIP3 H144651 5.171 7.639 9.760 0.0184 1.1857 -2.1720 29359TIP3 H244652 5.118 7.509 9.704 0.3984 -0.9800 2.0729 29360TIP3 OH244653 1.541 4.505 3.652 0.0503 -0.0438 -0.2561 29360TIP3 H144654 1.497 4.440 3.707 0.7710 -1.2757 -1.0765 29360TIP3 H244655 1.541 4.585 3.704 -0.1157 -0.9182 1.1390 29361TIP3 OH244656 1.524 6.054 4.287 1.1925 -0.4061 0.3312 29361TIP3 H144657 1.469 6.093 4.355 -0.9385 -0.1891 -1.4052 29361TIP3 H244658 1.528 5.962 4.310 -0.0685 -0.4555 0.4214 29362TIP3 OH244659 1.760 9.709 2.832 0.5414 -0.0889 -0.3355 29362TIP3 H144660 1.854 9.691 2.834 0.7768 1.0365 -0.3056 29362TIP3 H244661 1.718 9.627 2.858 1.4126 -1.3445 -2.6650 29363TIP3 OH244662 1.684 4.600 11.371 -0.9090 -0.0281 0.2486 29363TIP3 H144663 1.695 4.617 11.465 0.7513 2.8459 -0.3554 29363TIP3 H244664 1.769 4.567 11.342 -1.9673 -2.7898 -0.0074 29364TIP3 OH244665 7.438 1.015 0.762 -0.5668 -0.0600 -0.4598 29364TIP3 H144666 7.366 1.068 0.795 0.7487 1.5101 -0.0221 29364TIP3 H244667 7.506 1.022 0.828 0.7407 0.1378 -1.7753 29365TIP3 OH244668 10.013 2.791 3.315 -0.1777 -0.6640 -0.5163 29365TIP3 H144669 9.944 2.801 3.381 -0.1266 -1.6969 -0.2979 29365TIP3 H244670 10.088 2.837 3.352 -0.2410 -0.9774 0.0078 29366TIP3 OH244671 10.976 9.553 1.977 -0.3503 0.0313 -0.3604 29366TIP3 H144672 10.909 9.485 1.966 -1.4874 0.6322 2.1011 29366TIP3 H244673 11.005 9.544 2.068 0.3925 1.9942 -0.3438 29367TIP3 OH244674 0.805 10.888 3.183 0.3822 -0.4572 0.6141 29367TIP3 H144675 0.742 10.923 3.245 -1.2978 -0.2436 -1.1153 29367TIP3 H244676 0.766 10.806 3.153 1.2915 -0.7031 0.0634 29368TIP3 OH244677 4.247 4.825 0.475 -0.0017 -0.4423 -0.2182 29368TIP3 H144678 4.199 4.825 0.391 0.3520 -1.1302 -0.4252 29368TIP3 H244679 4.339 4.824 0.450 0.1430 0.9821 0.1821 29369TIP3 OH244680 10.381 11.059 2.072 -0.1439 -0.2848 -0.1397 29369TIP3 H144681 10.293 11.082 2.042 1.3728 1.0391 -4.3781 29369TIP3 H244682 10.392 10.968 2.044 0.1793 -0.0721 -0.7318 29370TIP3 OH244683 8.484 6.670 12.013 -0.5281 -0.3981 -0.3324 29370TIP3 H144684 8.579 6.660 12.016 -0.4997 -0.0637 1.5939 29370TIP3 H244685 8.457 6.668 12.105 -2.3073 0.3141 -0.7880 29371TIP3 OH244686 8.733 2.634 11.078 -0.7085 -0.0590 0.4698 29371TIP3 H144687 8.736 2.719 11.034 0.8415 -0.7826 -0.9341 29371TIP3 H244688 8.791 2.578 11.026 -1.2057 -1.8165 1.7125 29372TIP3 OH244689 10.653 5.026 1.235 0.2517 -0.0337 0.3853 29372TIP3 H144690 10.746 5.035 1.258 0.6472 0.2194 -1.1671 29372TIP3 H244691 10.654 4.969 1.158 -0.8794 0.0790 0.2796 29373TIP3 OH244692 4.974 0.764 1.307 0.4447 -0.1708 -0.0269 29373TIP3 H144693 4.999 0.682 1.348 0.8684 0.5050 1.1362 29373TIP3 H244694 4.894 0.791 1.353 2.1740 1.7552 2.1370 29374TIP3 OH244695 4.400 10.975 4.328 0.9202 -0.2211 -0.1823 29374TIP3 H144696 4.356 11.036 4.387 0.9791 0.1916 -0.5652 29374TIP3 H244697 4.490 10.971 4.361 1.0494 0.2933 -0.4591 29375TIP3 OH244698 7.158 1.181 10.449 -0.1666 -0.3917 0.4710 29375TIP3 H144699 7.094 1.252 10.440 -1.8849 -1.7742 1.3049 29375TIP3 H244700 7.189 1.166 10.360 -0.8525 0.4321 0.0698 29376TIP3 OH244701 0.203 6.508 2.642 -0.1179 0.2210 -0.1806 29376TIP3 H144702 0.293 6.514 2.673 -0.1164 -1.2309 0.1602 29376TIP3 H244703 0.197 6.572 2.572 0.1681 2.8984 2.0736 29377TIP3 OH244704 1.811 4.211 0.704 0.1531 -0.5851 -0.0697 29377TIP3 H144705 1.804 4.287 0.761 -0.6610 -0.9578 0.3441 29377TIP3 H244706 1.804 4.247 0.615 0.5937 -0.0948 0.0903 29378TIP3 OH244707 5.134 3.438 8.563 -0.0457 0.3034 -0.4960 29378TIP3 H144708 5.086 3.434 8.646 1.1275 0.1248 0.2035 29378TIP3 H244709 5.118 3.353 8.522 0.7049 -0.2697 0.3499 29379TIP3 OH244710 9.301 5.708 4.609 0.2368 0.5540 -0.0925 29379TIP3 H144711 9.224 5.740 4.656 -0.2218 -2.0738 1.0986 29379TIP3 H244712 9.337 5.640 4.665 1.0900 -1.0478 -2.4344 29380TIP3 OH244713 8.647 1.873 8.564 -0.0345 -0.0578 0.0720 29380TIP3 H144714 8.710 1.836 8.626 -0.5816 -0.8510 0.1832 29380TIP3 H244715 8.590 1.799 8.543 -0.1094 0.3149 -1.0537 29381TIP3 OH244716 7.352 8.407 4.223 0.7525 0.2756 -0.2130 29381TIP3 H144717 7.336 8.396 4.317 -0.3518 -2.2246 -0.6297 29381TIP3 H244718 7.264 8.409 4.184 1.2233 -1.0595 -1.4014 29382TIP3 OH244719 10.579 6.806 9.562 -0.2579 0.4976 0.3848 29382TIP3 H144720 10.650 6.742 9.562 0.2409 1.0451 0.2442 29382TIP3 H244721 10.533 6.791 9.644 -1.1951 -1.1814 -0.4055 29383TIP3 OH244722 6.392 1.819 9.373 0.3260 0.4352 -0.4075 29383TIP3 H144723 6.380 1.758 9.300 0.5639 -1.4408 1.0520 29383TIP3 H244724 6.320 1.882 9.364 0.3152 0.2007 -2.1935 29384TIP3 OH244725 0.447 9.446 11.777 0.0428 0.2165 0.2681 29384TIP3 H144726 0.533 9.485 11.795 -0.2083 0.7555 0.3186 29384TIP3 H244727 0.398 9.515 11.733 -0.0612 -0.3944 -0.5995 29385TIP3 OH244728 6.248 10.954 8.229 -0.2531 -0.1124 -0.6261 29385TIP3 H144729 6.229 10.960 8.135 -0.0754 0.6756 -0.6190 29385TIP3 H244730 6.324 11.011 8.242 -0.6875 0.3149 0.1043 29386TIP3 OH244731 6.833 8.945 9.184 0.4586 0.0918 0.1867 29386TIP3 H144732 6.870 9.016 9.238 0.2993 1.5829 -1.5922 29386TIP3 H244733 6.808 8.987 9.102 -0.5691 -1.8626 -0.5671 29387TIP3 OH244734 2.541 2.452 0.937 -0.0669 0.1777 0.1599 29387TIP3 H144735 2.544 2.547 0.931 -0.2856 0.1722 -0.0537 29387TIP3 H244736 2.632 2.425 0.927 -0.2377 0.2460 -2.1409 29388TIP3 OH244737 11.457 1.211 3.870 -0.1515 -0.0908 -0.5114 29388TIP3 H144738 11.464 1.164 3.787 0.7567 0.9235 -1.0246 29388TIP3 H244739 11.533 1.182 3.921 -1.1814 -1.4090 0.3740 29389TIP3 OH244740 4.065 8.706 2.275 0.0065 0.6620 -0.6229 29389TIP3 H144741 4.146 8.745 2.307 0.5076 -0.7446 -0.0923 29389TIP3 H244742 4.005 8.708 2.350 0.4244 -0.5788 -0.2225 29390TIP3 OH244743 7.159 2.799 0.007 -0.0912 0.9331 0.5007 29390TIP3 H144744 7.237 2.759 -0.030 -0.6872 0.2019 0.0024 29390TIP3 H244745 7.116 2.727 0.054 -0.6334 1.2431 0.4823 29391TIP3 OH244746 6.971 3.290 0.319 0.0456 0.2331 -0.3136 29391TIP3 H144747 7.065 3.306 0.320 0.4309 -1.4929 -2.5634 29391TIP3 H244748 6.954 3.247 0.235 -2.2563 -2.2618 1.2523 29392TIP3 OH244749 11.265 7.830 10.659 0.0949 0.0092 -0.2987 29392TIP3 H144750 11.326 7.811 10.731 -1.6036 2.1085 1.8669 29392TIP3 H244751 11.192 7.769 10.673 -0.0899 0.1981 -0.4302 29393TIP3 OH244752 8.509 10.659 4.512 0.5021 0.4121 0.3649 29393TIP3 H144753 8.517 10.614 4.428 0.5994 -0.8626 1.0373 29393TIP3 H244754 8.575 10.619 4.568 -1.5221 -0.9272 1.9709 29394TIP3 OH244755 7.192 6.039 3.673 -0.3700 -0.1551 0.0082 29394TIP3 H144756 7.258 6.107 3.654 1.0972 -1.1821 1.2642 29394TIP3 H244757 7.184 6.038 3.768 0.2043 -2.2505 0.0771 29395TIP3 OH244758 9.506 10.683 11.037 0.1169 0.3702 0.5147 29395TIP3 H144759 9.443 10.726 10.979 0.0151 0.0562 0.3907 29395TIP3 H244760 9.587 10.733 11.026 0.0152 0.4976 0.3331 29396TIP3 OH244761 6.340 10.772 12.775 0.2336 -0.6051 0.5705 29396TIP3 H144762 6.339 10.861 12.741 0.3295 -1.5582 -2.1144 29396TIP3 H244763 6.247 10.748 12.778 0.2940 -1.0330 -0.5499 29397TIP3 OH244764 0.562 8.295 4.189 0.0249 0.3791 0.5712 29397TIP3 H144765 0.572 8.241 4.267 0.3294 -0.5619 -0.0965 29397TIP3 H244766 0.651 8.322 4.166 -0.1249 1.1974 0.9032 29398TIP3 OH244767 11.142 5.834 9.789 0.6863 -0.0725 0.5659 29398TIP3 H144768 11.209 5.902 9.793 0.9946 -0.4270 1.7130 29398TIP3 H244769 11.166 5.781 9.712 1.4391 0.1001 0.6719 29399TIP3 OH244770 2.284 8.521 11.843 0.1696 -0.3577 0.3834 29399TIP3 H144771 2.288 8.585 11.772 0.5533 1.3203 1.8457 29399TIP3 H244772 2.360 8.541 11.898 0.2819 -2.0705 0.9231 29400TIP3 OH244773 4.223 6.674 4.144 -0.8673 0.0693 0.1396 29400TIP3 H144774 4.212 6.740 4.211 0.1325 -0.6299 1.0254 29400TIP3 H244775 4.312 6.686 4.112 -0.6321 -0.8905 0.3856 29401TIP3 OH244776 2.575 2.106 4.209 0.2793 -0.4799 0.2250 29401TIP3 H144777 2.668 2.118 4.189 0.2605 -0.2752 0.2560 29401TIP3 H244778 2.562 2.012 4.206 0.2070 -0.4361 -0.9965 29402TIP3 OH244779 1.920 2.375 8.964 -0.0903 0.4601 -0.0080 29402TIP3 H144780 1.989 2.348 9.024 -0.9951 0.0347 0.8809 29402TIP3 H244781 1.840 2.337 9.001 -0.6247 -0.2150 -1.7512 29403TIP3 OH244782 9.533 5.641 0.278 0.1058 -0.1302 -0.6564 29403TIP3 H144783 9.489 5.725 0.258 1.1196 0.9762 1.4573 29403TIP3 H244784 9.624 5.655 0.251 0.1383 -0.8317 -0.9299 29404TIP3 OH244785 3.939 5.621 11.728 0.0534 0.2202 -0.1157 29404TIP3 H144786 4.032 5.641 11.742 0.2248 -1.3724 1.2941 29404TIP3 H244787 3.937 5.578 11.643 0.7173 -0.2819 0.1079 29405TIP3 OH244788 9.659 4.975 0.714 0.8522 -0.4008 0.0743 29405TIP3 H144789 9.717 5.051 0.721 1.2247 -0.7723 1.3672 29405TIP3 H244790 9.692 4.914 0.780 0.7603 -1.8327 -1.1421 29406TIP3 OH244791 3.308 11.377 0.167 -0.1713 -0.0157 0.1391 29406TIP3 H144792 3.329 11.469 0.185 -2.2115 0.2968 1.2186 29406TIP3 H244793 3.304 11.336 0.254 -0.2264 -0.9079 -0.2755 29407TIP3 OH244794 11.849 4.968 10.971 0.0309 0.1447 0.0207 29407TIP3 H144795 11.884 4.981 11.059 0.0650 0.6378 -0.0629 29407TIP3 H244796 11.794 5.044 10.955 -0.7978 -0.4433 0.0062 29408TIP3 OH244797 4.049 9.504 4.984 0.2677 -0.0832 -0.1933 29408TIP3 H144798 4.116 9.556 5.030 1.9486 -3.6049 1.7486 29408TIP3 H244799 3.971 9.511 5.039 0.7290 -0.2041 0.4995 29409TIP3 OH244800 6.872 0.836 1.050 -0.2198 0.1245 -0.1810 29409TIP3 H144801 6.812 0.828 1.125 -0.4855 -0.3909 -0.4422 29409TIP3 H244802 6.840 0.771 0.987 -1.3734 2.0646 -1.7113 29410TIP3 OH244803 6.290 7.368 1.411 -0.3720 -0.3449 0.1964 29410TIP3 H144804 6.314 7.275 1.415 -0.0890 -0.2941 -0.2573 29410TIP3 H244805 6.335 7.407 1.486 1.6877 -0.1099 -1.0632 29411TIP3 OH244806 10.870 8.057 2.214 0.3555 -0.2103 -0.8041 29411TIP3 H144807 10.930 8.130 2.200 0.5233 -0.1531 0.1478 29411TIP3 H244808 10.825 8.079 2.295 -0.3302 -0.6785 -1.0485 29412TIP3 OH244809 2.847 4.871 12.544 0.5318 -0.2179 0.3023 29412TIP3 H144810 2.858 4.944 12.604 -1.8663 0.2591 0.2863 29412TIP3 H244811 2.868 4.907 12.458 2.6365 -0.5250 0.6494 29413TIP3 OH244812 6.943 6.891 12.976 0.0970 -0.2329 0.2802 29413TIP3 H144813 6.850 6.898 12.998 -0.0440 -0.9462 -0.0584 29413TIP3 H244814 6.959 6.797 12.968 1.1293 -0.1871 1.5150 29414TIP3 OH244815 2.425 9.115 11.236 -0.5801 -0.5332 0.5246 29414TIP3 H144816 2.507 9.164 11.236 -0.6805 -0.3063 -1.0651 29414TIP3 H244817 2.442 9.039 11.292 1.1408 -1.1461 -0.7652 29415TIP3 OH244818 4.295 1.671 12.349 -0.3869 -0.4679 -0.1111 29415TIP3 H144819 4.271 1.764 12.349 -2.9872 -1.0305 -1.3471 29415TIP3 H244820 4.371 1.665 12.406 0.4690 2.5471 -0.7878 29416TIP3 OH244821 4.041 6.071 12.335 0.5720 0.7096 0.1514 29416TIP3 H144822 4.063 5.981 12.359 0.0118 0.4228 -0.3933 29416TIP3 H244823 4.092 6.088 12.256 -3.2449 -1.0425 -3.0326 29417TIP3 OH244824 11.132 9.483 0.415 0.4694 -0.0900 0.1336 29417TIP3 H144825 11.160 9.391 0.409 1.3137 0.1280 0.5764 29417TIP3 H244826 11.159 9.510 0.503 -0.2503 0.4319 0.1992 29418TIP3 OH244827 3.041 4.100 2.172 0.1385 0.2057 -0.2037 29418TIP3 H144828 3.113 4.128 2.115 0.4577 0.6269 0.3986 29418TIP3 H244829 2.978 4.059 2.112 0.7789 0.0230 -0.7673 29419TIP3 OH244830 4.896 0.026 2.966 0.0231 -0.3384 0.1618 29419TIP3 H144831 4.986 0.054 2.949 0.9124 -2.0142 1.7262 29419TIP3 H244832 4.900 -0.016 3.052 -2.2796 -0.4150 0.2832 29420TIP3 OH244833 4.596 0.421 0.670 0.4860 0.4600 0.1458 29420TIP3 H144834 4.612 0.513 0.690 0.8461 0.4725 -0.1914 29420TIP3 H244835 4.669 0.396 0.613 1.1448 -0.4002 1.3315 29421TIP3 OH244836 1.890 5.203 2.666 -0.3740 0.6611 -0.0523 29421TIP3 H144837 1.809 5.196 2.614 0.0393 0.9285 -0.7429 29421TIP3 H244838 1.960 5.204 2.601 0.3794 -2.0750 0.6225 29422TIP3 OH244839 10.986 6.781 10.502 0.4673 -0.1925 -0.3526 29422TIP3 H144840 10.895 6.772 10.475 0.7025 1.3291 -1.8511 29422TIP3 H244841 10.985 6.774 10.597 -1.1437 -0.5593 -0.3744 29423TIP3 OH244842 9.878 5.697 10.447 -0.1672 -0.1140 -0.4273 29423TIP3 H144843 9.922 5.693 10.531 -0.2878 0.3726 -0.3367 29423TIP3 H244844 9.836 5.783 10.446 -0.1038 -0.0842 -1.0138 29424TIP3 OH244845 3.141 7.170 12.062 0.2714 -0.1918 0.4890 29424TIP3 H144846 3.078 7.166 11.990 1.2699 -1.9267 -0.3461 29424TIP3 H244847 3.213 7.223 12.028 1.2117 -1.8546 -0.2480 29425TIP3 OH244848 9.533 7.557 9.735 0.9425 -0.5661 0.9653 29425TIP3 H144849 9.550 7.540 9.642 -0.2940 2.3732 0.1101 29425TIP3 H244850 9.450 7.513 9.753 -0.5496 1.5526 -0.3142 29426TIP3 OH244851 10.639 7.292 11.520 -0.1669 -1.0375 0.6032 29426TIP3 H144852 10.731 7.303 11.547 0.8205 -2.0895 -1.9573 29426TIP3 H244853 10.620 7.370 11.468 -0.5735 -1.0258 0.7686 29427TIP3 OH244854 11.192 5.521 9.853 -0.4057 -0.2793 0.2483 29427TIP3 H144855 11.215 5.476 9.772 -0.8423 0.5824 -0.3718 29427TIP3 H244856 11.250 5.597 9.856 0.7619 -1.1609 1.5988 29428TIP3 OH244857 9.290 8.004 2.996 0.0567 -0.0837 -0.1059 29428TIP3 H144858 9.225 7.934 3.004 -0.4478 0.4919 1.0220 29428TIP3 H244859 9.356 7.983 3.062 -0.6241 1.0407 0.9628 29429TIP3 OH244860 1.927 2.612 2.283 -0.1408 -0.0135 -0.0114 29429TIP3 H144861 2.013 2.641 2.314 0.1872 -0.3745 -0.5506 29429TIP3 H244862 1.944 2.525 2.246 -1.0946 -0.8988 1.5453 29430TIP3 OH244863 2.814 10.022 8.115 0.4589 -0.2765 0.2632 29430TIP3 H144864 2.746 10.063 8.169 -0.0495 0.3692 -0.8212 29430TIP3 H244865 2.780 9.935 8.097 0.0525 -0.0712 -0.0029 29431TIP3 OH244866 7.078 0.923 10.181 0.0172 -0.0009 -0.5921 29431TIP3 H144867 7.105 1.001 10.132 -0.2862 0.3757 -0.1594 29431TIP3 H244868 7.141 0.856 10.154 -1.5473 -0.5126 -3.3691 29432TIP3 OH244869 2.163 9.159 1.439 -0.8766 -0.7459 0.2993 29432TIP3 H144870 2.107 9.082 1.436 0.7964 -2.0324 0.5482 29432TIP3 H244871 2.212 9.150 1.520 0.1825 -0.0344 -0.2368 29433TIP3 OH244872 7.770 6.378 0.744 0.2765 -0.4377 0.0796 29433TIP3 H144873 7.842 6.430 0.709 -0.2588 0.7993 0.7606 29433TIP3 H244874 7.790 6.371 0.838 0.0938 -1.0542 0.0753 29434TIP3 OH244875 2.526 10.180 3.224 -0.6733 0.0516 -0.4466 29434TIP3 H144876 2.482 10.109 3.177 -0.0636 -0.7907 0.2151 29434TIP3 H244877 2.598 10.205 3.167 -1.3726 0.7201 -1.0585 29435TIP3 OH244878 10.928 4.014 2.067 -0.3460 -0.1400 -0.3191 29435TIP3 H144879 10.942 4.101 2.104 -0.6280 0.1462 -0.8825 29435TIP3 H244880 10.980 3.956 2.123 -0.8450 0.2689 0.5978 29436TIP3 OH244881 10.129 10.267 0.304 -0.7522 0.2761 0.7602 29436TIP3 H144882 10.142 10.320 0.383 0.9759 -0.3568 0.9519 29436TIP3 H244883 10.061 10.313 0.255 -1.4073 1.0386 2.2994 29437TIP3 OH244884 0.900 9.448 9.735 -0.6013 0.3850 0.1008 29437TIP3 H144885 0.824 9.491 9.697 0.0246 0.3497 -1.2776 29437TIP3 H244886 0.948 9.413 9.659 0.5973 0.1085 0.9479 29438TIP3 OH244887 8.604 3.251 3.065 -0.0032 0.0046 0.0592 29438TIP3 H144888 8.621 3.313 2.995 2.1497 0.3076 0.7538 29438TIP3 H244889 8.559 3.178 3.023 1.8249 -0.1220 -1.8002 29439TIP3 OH244890 4.358 1.345 2.495 0.3700 0.7054 0.3659 29439TIP3 H144891 4.405 1.358 2.412 0.3834 0.8560 0.3952 29439TIP3 H244892 4.275 1.391 2.483 -0.7012 -1.3104 -0.4556 29440TIP3 OH244893 3.367 2.100 0.396 -0.1523 -0.6939 0.1677 29440TIP3 H144894 3.312 2.069 0.468 -1.2532 -0.0537 -0.3734 29440TIP3 H244895 3.373 2.026 0.336 1.0737 -1.3564 1.0541 29441TIP3 OH244896 3.810 0.611 0.926 -0.3773 0.1106 -0.4241 29441TIP3 H144897 3.838 0.674 0.993 0.5709 -0.0042 -0.7056 29441TIP3 H244898 3.748 0.554 0.972 -0.2572 0.4516 0.1734 29442TIP3 OH244899 11.248 2.710 0.971 0.0337 0.3908 -0.7259 29442TIP3 H144900 11.188 2.636 0.971 1.4857 -0.8749 0.3132 29442TIP3 H244901 11.283 2.712 0.882 2.1734 -2.1841 -0.1035 29443TIP3 OH244902 10.436 9.642 10.320 -0.1411 -0.0680 -0.1514 29443TIP3 H144903 10.341 9.647 10.328 -0.2215 -0.5232 -0.6885 29443TIP3 H244904 10.450 9.589 10.241 0.5561 -0.5106 0.2622 29444TIP3 OH244905 1.241 1.756 11.490 -0.0093 0.2646 -0.5911 29444TIP3 H144906 1.154 1.753 11.530 0.7508 0.1734 1.1529 29444TIP3 H244907 1.280 1.672 11.513 0.9163 0.7276 -0.4463 29445TIP3 OH244908 11.749 5.699 9.964 -0.2310 -0.2491 0.7892 29445TIP3 H144909 11.815 5.766 9.982 -2.0480 1.9469 -0.2071 29445TIP3 H244910 11.773 5.664 9.878 0.8380 -1.1017 1.4004 29446TIP3 OH244911 5.267 5.289 8.366 -0.2811 -0.5335 -0.9601 29446TIP3 H144912 5.316 5.216 8.326 -0.9710 -1.3788 -0.3089 29446TIP3 H244913 5.175 5.264 8.355 -0.5281 -1.4848 2.2735 29447TIP3 OH244914 0.859 7.147 2.403 0.0122 0.1608 -0.3829 29447TIP3 H144915 0.828 7.059 2.424 -0.9107 0.0713 -1.9270 29447TIP3 H244916 0.779 7.199 2.395 0.4782 0.8543 -0.6610 29448TIP3 OH244917 3.609 6.799 12.808 0.0516 -0.0399 0.5999 29448TIP3 H144918 3.645 6.839 12.887 -0.8376 -0.1626 1.0778 29448TIP3 H244919 3.679 6.807 12.743 0.6012 0.5254 1.2483 29449TIP3 OH244920 8.099 5.951 3.331 0.0129 0.4371 -0.3117 29449TIP3 H144921 8.093 6.046 3.320 -2.6039 0.3056 -0.6374 29449TIP3 H244922 8.065 5.935 3.419 0.7115 -0.2185 -0.1454 29450TIP3 OH244923 5.240 0.793 1.285 0.4016 -0.0246 -0.2386 29450TIP3 H144924 5.309 0.855 1.308 -0.8936 0.4912 2.7139 29450TIP3 H244925 5.158 0.838 1.305 -0.7094 -1.6287 -0.8807 29451TIP3 OH244926 0.310 7.903 9.833 -0.0473 0.3143 0.4667 29451TIP3 H144927 0.345 7.936 9.915 0.4274 0.0548 0.3670 29451TIP3 H244928 0.224 7.868 9.856 -0.0331 0.4962 0.7975 29452TIP3 OH244929 11.009 8.832 1.784 -0.1325 0.2862 0.0105 29452TIP3 H144930 10.962 8.752 1.803 -1.2907 0.9064 -0.1758 29452TIP3 H244931 11.092 8.803 1.747 -0.2150 -0.8265 0.6628 29453TIP3 OH244932 5.189 3.819 2.553 0.8168 -0.0163 -0.6043 29453TIP3 H144933 5.123 3.886 2.537 1.2714 0.6160 0.1369 29453TIP3 H244934 5.232 3.808 2.468 0.7016 0.6015 -0.7496 29454TIP3 OH244935 9.810 2.629 12.820 0.1498 0.3522 -0.5130 29454TIP3 H144936 9.738 2.606 12.761 -0.7978 0.9433 0.3982 29454TIP3 H244937 9.827 2.548 12.869 -0.8772 0.5976 0.2787 29455TIP3 OH244938 7.252 8.579 9.264 -0.5037 0.0013 -0.0862 29455TIP3 H144939 7.157 8.577 9.251 -0.9039 1.2654 2.0710 29455TIP3 H244940 7.263 8.571 9.359 1.3849 1.9961 -0.0525 29456TIP3 OH244941 3.778 6.654 3.201 0.1559 -0.3255 0.8108 29456TIP3 H144942 3.812 6.605 3.126 1.5411 -0.7246 1.6582 29456TIP3 H244943 3.855 6.695 3.240 -0.6399 0.4804 1.6006 29457TIP3 OH244944 3.661 6.618 9.743 -0.3205 -0.1369 -0.0322 29457TIP3 H144945 3.608 6.684 9.787 -0.7390 0.5592 -1.4898 29457TIP3 H244946 3.710 6.575 9.813 -1.0074 0.8451 1.0883 29458TIP3 OH244947 6.435 5.341 0.347 0.6143 -0.6271 -0.4839 29458TIP3 H144948 6.527 5.345 0.318 0.4329 0.7937 -0.9448 29458TIP3 H244949 6.384 5.347 0.266 0.0870 -2.0299 -0.2870 29459TIP3 OH244950 7.505 11.266 1.198 0.4045 0.1166 -0.2866 29459TIP3 H144951 7.416 11.291 1.176 0.7895 1.3330 -0.5695 29459TIP3 H244952 7.527 11.322 1.273 0.7506 -0.5564 0.1276 29460TIP3 OH244953 2.838 0.676 12.657 0.2831 -0.6058 0.2162 29460TIP3 H144954 2.765 0.698 12.716 1.2642 2.5586 0.4305 29460TIP3 H244955 2.912 0.727 12.690 2.1047 -2.1954 -1.1753 29461TIP3 OH244956 9.428 11.031 4.890 0.3480 -0.0859 -0.1571 29461TIP3 H144957 9.400 11.107 4.941 0.1555 -0.7259 0.7106 29461TIP3 H244958 9.355 10.969 4.898 0.3109 -0.1936 -1.2295 29462TIP3 OH244959 0.305 5.945 11.264 -0.3628 0.3830 0.0330 29462TIP3 H144960 0.288 5.947 11.358 1.4314 1.9896 0.3646 29462TIP3 H244961 0.323 6.035 11.240 1.9442 -0.3517 -1.3099 29463TIP3 OH244962 10.152 1.808 1.283 0.0778 0.0050 -0.3065 29463TIP3 H144963 10.067 1.782 1.319 -0.1331 -1.0324 -1.4873 29463TIP3 H244964 10.214 1.747 1.324 -0.0272 -0.5268 -0.9263 29464TIP3 OH244965 7.921 9.646 10.103 0.1657 -0.0039 -0.4921 29464TIP3 H144966 7.963 9.724 10.137 -0.7348 0.5790 -0.6651 29464TIP3 H244967 7.904 9.592 10.180 2.3013 -0.8227 -0.5442 29465TIP3 OH244968 4.761 10.053 12.654 0.0433 0.2877 -0.8471 29465TIP3 H144969 4.681 10.081 12.610 1.3084 1.7402 -2.3429 29465TIP3 H244970 4.828 10.114 12.623 1.7150 -0.7960 0.4672 29466TIP3 OH244971 11.510 8.604 11.548 0.0993 -0.4887 0.5220 29466TIP3 H144972 11.460 8.662 11.489 -0.5811 -1.4009 0.1667 29466TIP3 H244973 11.458 8.601 11.628 0.4824 -0.0775 0.7856 29467TIP3 OH244974 1.054 2.965 2.534 -0.1822 0.1737 0.1219 29467TIP3 H144975 1.022 3.009 2.613 -1.9443 -1.2013 0.2486 29467TIP3 H244976 1.039 3.029 2.464 -2.6902 -0.0947 0.3042 29468TIP3 OH244977 11.499 7.523 3.439 -0.2206 -0.3676 -0.7267 29468TIP3 H144978 11.562 7.591 3.464 2.1489 -1.9667 -1.9309 29468TIP3 H244979 11.553 7.454 3.400 -2.5514 -2.7930 0.0665 29469TIP3 OH244980 4.668 4.580 3.616 -0.5805 -0.5625 -0.4901 29469TIP3 H144981 4.608 4.529 3.562 -1.6606 0.2342 -0.0794 29469TIP3 H244982 4.629 4.579 3.704 -0.1694 0.2362 -0.2849 29470TIP3 OH244983 5.636 9.604 2.643 0.2675 -0.0840 -0.2294 29470TIP3 H144984 5.674 9.597 2.731 -1.4413 -1.2082 0.4861 29470TIP3 H244985 5.571 9.674 2.651 -0.1123 -0.4050 -0.4995 29471TIP3 OH244986 8.785 9.063 2.542 0.1489 -0.1299 0.1997 29471TIP3 H144987 8.728 9.014 2.482 -1.9530 0.2828 1.7774 29471TIP3 H244988 8.726 9.104 2.604 2.1495 0.9644 1.4881 29472TIP3 OH244989 5.060 8.236 0.148 0.1716 0.9235 0.1370 29472TIP3 H144990 5.120 8.303 0.117 0.9299 0.9712 1.6014 29472TIP3 H244991 5.113 8.157 0.158 -0.4520 0.4139 -0.4391 29473TIP3 OH244992 10.442 11.683 10.819 0.6826 0.4078 0.4248 29473TIP3 H144993 10.522 11.667 10.870 0.3302 -1.2255 0.5135 29473TIP3 H244994 10.468 11.668 10.728 0.2736 -1.1046 0.5358 29474TIP3 OH244995 8.457 7.751 3.046 -0.1831 0.3751 0.2286 29474TIP3 H144996 8.408 7.679 3.007 -2.4068 1.2978 1.1398 29474TIP3 H244997 8.531 7.708 3.090 0.5047 -0.9710 -2.0628 29475TIP3 OH244998 9.919 0.078 1.882 -0.7546 0.5777 0.3704 29475TIP3 H144999 9.939 0.086 1.789 0.8561 0.9343 0.7178 29475TIP3 H245000 9.928 -0.016 1.900 1.2783 0.7877 0.6275 29476TIP3 OH245001 4.546 3.247 9.254 0.2461 -0.4015 0.1634 29476TIP3 H145002 4.629 3.199 9.256 0.0393 -0.8092 -0.5372 29476TIP3 H245003 4.570 3.334 9.221 0.4584 -0.3787 0.3717 29477TIP3 OH245004 2.151 10.275 3.405 -0.5952 0.0417 -0.0764 29477TIP3 H145005 2.139 10.329 3.328 -0.1666 -1.0682 -0.9546 29477TIP3 H245006 2.069 10.227 3.414 -0.4630 -0.2029 -0.1508 29478TIP3 OH245007 6.211 1.999 3.398 -0.2986 0.7037 -0.4730 29478TIP3 H145008 6.203 1.976 3.305 2.9439 0.5446 -0.8262 29478TIP3 H245009 6.270 2.074 3.399 -0.2639 0.6952 1.4796 29479TIP3 OH245010 3.400 1.970 1.072 0.5234 1.0928 -0.4741 29479TIP3 H145011 3.469 2.036 1.082 0.8795 0.8186 -1.0553 29479TIP3 H245012 3.397 1.926 1.157 3.0122 -0.7260 -1.1971 29480TIP3 OH245013 1.181 0.439 2.672 0.2170 0.3000 0.2954 29480TIP3 H145014 1.181 0.389 2.589 0.7587 -1.3395 1.2226 29480TIP3 H245015 1.103 0.409 2.718 0.3792 0.5399 0.7298 29481TIP3 OH245016 8.301 0.860 1.388 0.2964 0.1085 0.0381 29481TIP3 H145017 8.206 0.851 1.385 0.4011 -1.2070 0.0303 29481TIP3 H245018 8.333 0.788 1.334 1.3017 0.5967 -0.0343 29482TIP3 OH245019 8.780 11.368 1.070 -0.2793 -0.5666 0.4447 29482TIP3 H145020 8.822 11.324 0.997 1.5183 -0.2548 1.2253 29482TIP3 H245021 8.710 11.308 1.098 1.1301 -2.2562 0.5311 29483TIP3 OH245022 3.078 1.421 0.191 -0.4583 0.2302 0.2595 29483TIP3 H145023 3.130 1.495 0.222 -0.3894 -0.1275 1.0232 29483TIP3 H245024 3.023 1.398 0.266 -0.8745 -0.1423 -0.1555 29484TIP3 OH245025 9.079 1.906 13.020 0.3962 -0.1363 -0.1666 29484TIP3 H145026 9.020 1.976 13.047 -0.2379 -0.8939 0.4532 29484TIP3 H245027 9.147 1.950 12.970 -1.0167 0.7081 -1.4647 29485TIP3 OH245028 5.037 9.339 1.269 0.0504 0.1992 0.4079 29485TIP3 H145029 5.077 9.254 1.286 1.8313 0.7501 -0.7321 29485TIP3 H245030 4.951 9.319 1.233 1.2082 -1.2348 -1.7909 29486TIP3 OH245031 1.335 10.850 1.941 -0.6489 0.0414 -0.2741 29486TIP3 H145032 1.323 10.901 1.861 -1.3934 -0.1557 -0.2928 29486TIP3 H245033 1.247 10.827 1.968 -0.4639 0.7977 1.0544 29487TIP3 OH245034 8.501 11.191 1.911 0.0086 -0.4048 0.5002 29487TIP3 H145035 8.431 11.140 1.871 -1.4626 -0.2490 2.6885 29487TIP3 H245036 8.485 11.281 1.881 -0.5711 -0.4156 0.7641 29488TIP3 OH245037 1.961 11.257 9.760 0.1083 0.4100 -0.5897 29488TIP3 H145038 2.044 11.211 9.769 0.0703 0.3263 -0.6681 29488TIP3 H245039 1.970 11.310 9.681 0.5804 1.4407 0.1323 29489TIP3 OH245040 1.474 11.677 3.550 -0.2997 0.3636 -0.6141 29489TIP3 H145041 1.419 11.648 3.477 -0.2221 -0.0350 -0.5149 29489TIP3 H245042 1.542 11.611 3.557 -0.8465 -0.1140 0.4345 29490TIP3 OH245043 9.034 5.111 12.511 0.2093 0.3917 -0.1820 29490TIP3 H145044 9.033 5.184 12.449 -0.8298 -1.0272 -1.9564 29490TIP3 H245045 8.973 5.048 12.474 -0.8116 -0.3772 2.5750 29491TIP3 OH245046 5.331 4.635 7.846 0.2439 -0.3235 0.0493 29491TIP3 H145047 5.245 4.630 7.887 0.1239 0.9494 -0.0261 29491TIP3 H245048 5.389 4.667 7.915 0.7815 -1.6618 0.2505 29492TIP3 OH245049 9.068 9.956 11.438 1.0315 -0.4022 0.0479 29492TIP3 H145050 9.136 9.895 11.410 1.5562 0.2237 -0.0729 29492TIP3 H245051 9.020 9.909 11.507 0.7232 -1.3547 -0.7937 29493TIP3 OH245052 4.701 11.113 8.765 -0.5307 -0.0100 -0.4210 29493TIP3 H145053 4.640 11.067 8.822 -0.9502 -3.1573 -3.0638 29493TIP3 H245054 4.775 11.137 8.822 -1.4150 -1.8585 1.6376 29494TIP3 OH245055 1.207 3.514 11.641 0.3774 -0.0997 0.0267 29494TIP3 H145056 1.299 3.532 11.622 -0.0021 0.7234 -1.1532 29494TIP3 H245057 1.206 3.492 11.734 1.9154 -1.2344 -0.1704 29495TIP3 OH245058 6.696 2.593 4.632 -0.6612 0.5860 0.1913 29495TIP3 H145059 6.768 2.624 4.688 -1.1406 4.3189 -0.9949 29495TIP3 H245060 6.619 2.595 4.690 -0.6432 1.5215 0.1999 29496TIP3 OH245061 7.038 5.646 0.850 0.5961 0.2944 0.0509 29496TIP3 H145062 6.950 5.647 0.812 0.3726 -1.8125 0.3898 29496TIP3 H245063 7.097 5.646 0.775 0.2617 -0.1905 -0.2123 29497TIP3 OH245064 1.006 7.068 12.897 0.3982 0.0102 0.1704 29497TIP3 H145065 1.076 7.126 12.928 -0.4299 0.2231 1.7596 29497TIP3 H245066 1.008 6.995 12.959 0.2348 -0.7680 -0.7282 29498TIP3 OH245067 9.305 4.100 2.771 0.2010 0.0217 -0.2287 29498TIP3 H145068 9.375 4.128 2.712 -0.1237 -1.6246 -1.4533 29498TIP3 H245069 9.245 4.175 2.774 0.2379 0.1623 -1.9917 29499TIP3 OH245070 1.738 11.178 10.794 -0.1898 -0.1265 0.9716 29499TIP3 H145071 1.666 11.240 10.782 -0.3045 -0.5925 -1.1691 29499TIP3 H245072 1.697 11.092 10.790 0.4809 -0.4037 -0.6000 29500TIP3 OH245073 7.845 8.150 3.669 -0.1754 -0.2560 0.1763 29500TIP3 H145074 7.839 8.223 3.608 2.2619 3.2444 3.6210 29500TIP3 H245075 7.934 8.116 3.657 0.0245 -0.1039 1.1130 29501TIP3 OH245076 6.918 11.731 11.214 0.4726 -0.6265 -0.0312 29501TIP3 H145077 6.856 11.698 11.148 1.8821 -2.5885 -0.4745 29501TIP3 H245078 6.865 11.743 11.292 -0.6691 -1.3370 -0.6595 29502TIP3 OH245079 5.093 9.439 0.851 0.5837 -0.1350 0.0052 29502TIP3 H145080 5.006 9.459 0.886 1.7430 0.7666 2.5902 29502TIP3 H245081 5.086 9.460 0.758 -1.9019 0.0989 0.1741 29503TIP3 OH245082 9.738 1.791 2.132 -0.3184 -0.2661 0.4722 29503TIP3 H145083 9.674 1.841 2.184 -1.1395 -0.0837 -0.6786 29503TIP3 H245084 9.698 1.784 2.045 1.3248 0.0286 -0.3455 29504TIP3 OH245085 8.423 1.013 12.960 0.2410 -0.6461 -0.0619 29504TIP3 H145086 8.372 0.965 12.894 1.1968 -0.5529 -0.9019 29504TIP3 H245087 8.421 1.104 12.929 0.5391 -0.5701 0.1445 29505TIP3 OH245088 9.986 5.902 1.364 -0.7452 0.1096 0.3344 29505TIP3 H145089 10.030 5.885 1.281 0.6234 -0.6718 1.1805 29505TIP3 H245090 10.005 5.825 1.418 -1.9386 0.4158 1.2324 29506TIP3 OH245091 2.734 4.641 0.888 0.3897 0.6011 0.2120 29506TIP3 H145092 2.784 4.723 0.891 0.1386 0.7831 3.8436 29506TIP3 H245093 2.740 4.612 0.797 2.7353 3.2571 -0.6023 29507TIP3 OH245094 3.318 1.900 12.239 0.0158 -0.3245 -0.0825 29507TIP3 H145095 3.399 1.898 12.290 0.2156 -0.4367 -0.4022 29507TIP3 H245096 3.277 1.984 12.260 0.1242 -0.3492 0.2211 29508TIP3 OH245097 6.772 11.658 12.832 0.2587 -0.4203 0.0657 29508TIP3 H145098 6.866 11.672 12.832 0.2297 -0.0512 -1.5316 29508TIP3 H245099 6.751 11.637 12.923 1.6550 0.9244 0.7424 29509TIP3 OH245100 10.352 2.207 12.029 0.6707 -0.1109 -0.0215 29509TIP3 H145101 10.322 2.245 12.112 0.5330 0.4865 -0.3423 29509TIP3 H245102 10.307 2.123 12.023 0.2199 0.1124 0.2189 29510TIP3 OH245103 4.255 2.756 9.860 0.2514 -0.2812 -0.2733 29510TIP3 H145104 4.250 2.842 9.903 1.6162 -0.2263 -0.2036 29510TIP3 H245105 4.164 2.737 9.836 -0.3633 0.2657 1.4828 29511TIP3 OH245106 1.150 4.278 3.229 0.1446 -0.4803 -0.4164 29511TIP3 H145107 1.206 4.272 3.307 0.1340 -0.7979 -0.4341 29511TIP3 H245108 1.206 4.317 3.162 0.6679 -1.7270 -0.7363 29512TIP3 OH245109 3.416 5.500 9.596 0.0643 0.3006 0.1051 29512TIP3 H145110 3.492 5.450 9.563 0.4468 1.5384 -0.9547 29512TIP3 H245111 3.365 5.520 9.518 -1.2592 -0.2924 0.7846 29513TIP3 OH245112 10.869 9.945 12.569 -0.0204 0.7291 0.5052 29513TIP3 H145113 10.862 9.958 12.475 -2.4064 -0.3209 0.4664 29513TIP3 H245114 10.915 9.861 12.579 1.6767 1.5982 0.3750 29514TIP3 OH245115 6.221 10.779 0.046 -0.3953 0.1113 -0.3981 29514TIP3 H145116 6.246 10.794 -0.045 0.3592 -1.4143 -0.4592 29514TIP3 H245117 6.295 10.733 0.084 -1.0931 -0.0877 0.7559 29515TIP3 OH245118 6.733 8.627 1.920 0.1529 -0.1270 -0.2227 29515TIP3 H145119 6.774 8.702 1.962 0.1387 -0.0133 -0.4113 29515TIP3 H245120 6.779 8.551 1.956 -0.4791 -0.0928 0.6995 29516TIP3 OH245121 5.038 6.325 11.700 0.0885 0.5571 -0.0342 29516TIP3 H145122 5.010 6.415 11.717 1.3309 0.9538 0.0263 29516TIP3 H245123 5.124 6.319 11.741 -0.3097 -0.9181 0.6692 29517TIP3 OH245124 10.578 4.254 9.641 -0.4332 0.2133 -0.0838 29517TIP3 H145125 10.496 4.203 9.639 -0.9121 0.9935 -1.5228 29517TIP3 H245126 10.586 4.290 9.553 -0.3813 3.0831 0.9967 29518TIP3 OH245127 2.766 1.527 1.210 0.5068 -0.1997 0.3177 29518TIP3 H145128 2.808 1.507 1.126 0.3919 -1.4173 0.5263 29518TIP3 H245129 2.673 1.516 1.193 0.1401 2.9508 -0.2672 29519TIP3 OH245130 2.987 5.580 3.896 0.8866 0.4149 -0.1067 29519TIP3 H145131 3.044 5.536 3.960 0.9637 0.1934 -0.3245 29519TIP3 H245132 3.045 5.640 3.849 0.8751 0.4227 -0.1109 29520TIP3 OH245133 7.429 5.777 1.574 -0.9398 -0.4649 0.4075 29520TIP3 H145134 7.345 5.795 1.616 -0.8505 -0.9781 0.8222 29520TIP3 H245135 7.408 5.714 1.505 -0.6228 -2.1845 1.8203 29521TIP3 OH245136 5.123 8.949 9.294 0.3677 -0.3102 0.0719 29521TIP3 H145137 5.054 9.007 9.324 -0.5053 -1.3144 0.0724 29521TIP3 H245138 5.130 8.883 9.363 0.4224 -0.9480 -0.5359 29522TIP3 OH245139 8.252 0.811 3.364 0.1197 -0.0730 0.3512 29522TIP3 H145140 8.341 0.829 3.395 -0.2599 0.6022 1.0703 29522TIP3 H245141 8.263 0.739 3.301 1.3419 0.9353 -0.6294 29523TIP3 OH245142 2.805 10.225 11.084 -0.5861 0.0571 -0.5161 29523TIP3 H145143 2.900 10.225 11.074 -0.6108 0.7021 -0.7986 29523TIP3 H245144 2.782 10.317 11.098 -1.3560 0.1693 -2.2770 29524TIP3 OH245145 7.751 2.828 11.644 0.1649 -0.1681 -0.3769 29524TIP3 H145146 7.676 2.776 11.672 1.3020 -1.3052 0.7383 29524TIP3 H245147 7.770 2.797 11.555 0.4632 -1.2779 0.0541 29525TIP3 OH245148 8.389 4.939 3.899 -0.0149 -0.6076 -0.1060 29525TIP3 H145149 8.362 4.979 3.982 -0.7498 1.5601 -1.3320 29525TIP3 H245150 8.430 5.010 3.850 -1.2964 -1.3398 -2.3645 29526TIP3 OH245151 7.866 10.701 4.653 -0.0586 0.4453 0.0077 29526TIP3 H145152 7.846 10.774 4.712 1.2025 1.5500 -0.8777 29526TIP3 H245153 7.921 10.643 4.705 1.9787 1.9594 -0.3347 29527TIP3 OH245154 3.510 9.398 9.330 0.0449 -0.8370 -0.1136 29527TIP3 H145155 3.493 9.323 9.273 -0.0329 -1.0966 0.2534 29527TIP3 H245156 3.483 9.369 9.417 -2.5796 0.4985 -0.3843 29528TIP3 OH245157 7.266 4.273 3.235 -0.3868 -0.5853 -0.6249 29528TIP3 H145158 7.272 4.257 3.140 0.1439 -2.7346 -0.2967 29528TIP3 H245159 7.198 4.212 3.264 -0.8202 0.3365 0.3503 29529TIP3 OH245160 2.080 3.491 0.405 0.1262 -0.4863 0.2814 29529TIP3 H145161 2.060 3.404 0.439 0.9959 0.0217 2.2065 29529TIP3 H245162 1.995 3.526 0.377 -0.4251 -1.4573 0.6997 29530TIP3 OH245163 0.519 1.399 3.673 0.4365 0.4902 0.1410 29530TIP3 H145164 0.542 1.423 3.763 1.3913 -2.4607 0.8049 29530TIP3 H245165 0.463 1.471 3.643 1.3640 2.3597 2.5077 29531TIP3 OH245166 2.627 6.799 0.338 0.5389 0.2041 -0.0668 29531TIP3 H145167 2.605 6.887 0.308 0.1200 0.4001 0.7757 29531TIP3 H245168 2.633 6.747 0.257 0.2801 0.8885 -0.5362 29532TIP3 OH245169 1.324 1.752 8.666 0.2210 0.3054 0.1952 29532TIP3 H145170 1.326 1.827 8.725 0.1111 0.5067 -0.0536 29532TIP3 H245171 1.395 1.768 8.604 0.9432 -0.3724 0.8300 29533TIP3 OH245172 8.701 5.128 8.961 0.4293 0.4003 0.1187 29533TIP3 H145173 8.740 5.041 8.975 0.5879 -0.0734 -2.7625 29533TIP3 H245174 8.723 5.177 9.040 1.0493 -1.9072 1.4769 29534TIP3 OH245175 3.732 1.359 10.341 0.5041 -0.4988 0.3268 29534TIP3 H145176 3.818 1.331 10.309 -0.4518 -1.5792 -1.4630 29534TIP3 H245177 3.706 1.429 10.282 1.0788 1.4682 2.2653 29535TIP3 OH245178 4.561 5.899 2.651 -0.3475 -0.4779 -0.2606 29535TIP3 H145179 4.596 5.913 2.739 -0.4752 -1.5279 -0.0313 29535TIP3 H245180 4.467 5.917 2.659 0.0427 2.2993 -0.8671 29536TIP3 OH245181 8.514 5.100 0.633 -0.6202 0.5642 0.5729 29536TIP3 H145182 8.580 5.031 0.634 0.9090 1.9117 3.7912 29536TIP3 H245183 8.445 5.066 0.575 1.3451 -2.3306 -0.2623 29537TIP3 OH245184 11.451 2.876 10.253 -0.0597 -0.4226 -0.4636 29537TIP3 H145185 11.356 2.886 10.263 0.0746 -0.3473 0.8654 29537TIP3 H245186 11.489 2.943 10.310 0.7996 -1.6485 0.4470 29538TIP3 OH245187 1.188 6.073 8.603 -0.0531 0.2381 -0.1101 29538TIP3 H145188 1.227 5.989 8.629 0.0086 0.4815 0.5938 29538TIP3 H245189 1.101 6.049 8.570 -0.3762 -0.0239 0.8914 29539TIP3 OH245190 10.351 3.050 10.486 0.4133 -0.9882 0.6906 29539TIP3 H145191 10.350 2.970 10.433 0.0001 -0.1211 -0.6611 29539TIP3 H245192 10.260 3.065 10.508 -0.0397 0.9307 -2.0019 29540TIP3 OH245193 5.245 9.832 1.698 0.0942 0.5222 0.2141 29540TIP3 H145194 5.322 9.843 1.753 0.0631 0.1642 0.3314 29540TIP3 H245195 5.185 9.779 1.750 -0.2549 0.8451 0.1433 29541TIP3 OH245196 5.147 9.778 8.187 0.8422 0.0611 0.3794 29541TIP3 H145197 5.213 9.846 8.201 -0.1940 0.9672 1.0738 29541TIP3 H245198 5.072 9.825 8.150 0.6845 -1.0054 -0.7421 29542TIP3 OH245199 4.194 9.114 2.336 -0.0772 -0.6799 -0.4150 29542TIP3 H145200 4.197 9.163 2.418 -1.3864 -2.0059 0.4702 29542TIP3 H245201 4.185 9.022 2.362 -0.3097 -1.1594 -2.0375 29543TIP3 OH245202 9.299 11.532 2.229 -0.1233 0.5991 0.2488 29543TIP3 H145203 9.206 11.556 2.226 0.0243 1.1463 -0.2611 29543TIP3 H245204 9.300 11.438 2.209 -0.7220 0.0899 2.4158 29544TIP3 OH245205 10.686 0.081 0.628 -0.2652 0.4792 -0.0696 29544TIP3 H145206 10.718 0.036 0.550 2.5296 -0.3950 1.4206 29544TIP3 H245207 10.756 0.143 0.650 0.9710 -1.8986 3.7428 29545TIP3 OH245208 11.837 5.632 3.361 -0.1167 0.3219 0.2987 29545TIP3 H145209 11.881 5.561 3.313 -0.0107 -0.2751 1.2657 29545TIP3 H245210 11.909 5.683 3.399 -0.2256 0.4038 0.3941 29546TIP3 OH245211 10.970 9.868 1.432 0.8663 0.2523 0.1220 29546TIP3 H145212 10.909 9.838 1.364 1.0240 0.3506 -0.0622 29546TIP3 H245213 10.974 9.963 1.420 1.8793 0.1314 -0.5491 29547TIP3 OH245214 11.368 7.919 1.465 -0.4058 -0.0134 0.1779 29547TIP3 H145215 11.338 7.966 1.387 0.1603 0.4077 0.2116 29547TIP3 H245216 11.320 7.836 1.462 0.2659 -0.3785 -1.0856 29548TIP3 OH245217 6.037 0.026 9.319 -0.4564 -0.5511 0.7373 29548TIP3 H145218 6.128 0.054 9.325 0.0176 -2.0635 1.2342 29548TIP3 H245219 6.042 -0.063 9.284 -1.8776 -0.0346 -0.8679 29549TIP3 OH245220 1.271 5.840 0.530 0.0326 -0.4076 -0.2932 29549TIP3 H145221 1.249 5.897 0.604 0.7791 -0.7958 0.2479 29549TIP3 H245222 1.203 5.857 0.465 -1.0202 -0.5330 0.7368 29550TIP3 OH245223 6.495 -0.027 4.296 -0.5521 0.0200 0.8655 29550TIP3 H145224 6.587 -0.025 4.323 -0.0397 1.5902 -0.8143 29550TIP3 H245225 6.459 0.056 4.327 -0.3655 1.1414 -1.6729 29551TIP3 OH245226 4.071 11.063 0.067 0.5198 0.1592 -0.0496 29551TIP3 H145227 4.117 11.098 -0.009 -0.4635 0.9119 -0.3187 29551TIP3 H245228 3.982 11.047 0.036 0.4710 -0.8580 0.5701 29552TIP3 OH245229 2.155 9.343 10.085 0.0670 -0.4155 0.3496 29552TIP3 H145230 2.216 9.306 10.148 0.2367 -0.7211 0.0055 29552TIP3 H245231 2.073 9.297 10.101 -0.3781 0.7030 1.5070 29553TIP3 OH245232 8.214 0.952 0.707 0.2039 0.3484 0.2474 29553TIP3 H145233 8.147 0.943 0.775 0.0449 0.9664 0.1799 29553TIP3 H245234 8.196 1.036 0.667 0.3387 0.0168 -0.5245 29554TIP3 OH245235 5.522 10.009 10.373 0.1626 0.8936 0.0029 29554TIP3 H145236 5.567 10.093 10.361 -1.4784 1.4838 -3.0345 29554TIP3 H245237 5.464 10.023 10.448 -0.6220 2.8041 -0.8971 29555TIP3 OH245238 8.265 8.672 1.953 -0.1457 0.0484 0.4772 29555TIP3 H145239 8.184 8.681 1.901 -1.1031 -1.5733 1.6023 29555TIP3 H245240 8.325 8.736 1.915 -0.9819 -0.6615 -2.2530 29556TIP3 OH245241 0.992 9.851 2.370 0.1949 -0.3681 0.3698 29556TIP3 H145242 1.067 9.904 2.397 -1.3338 1.4860 1.2662 29556TIP3 H245243 0.925 9.870 2.436 -1.3568 -1.2508 -0.8856 29557TIP3 OH245244 5.806 8.964 11.541 0.1343 -0.5879 0.8920 29557TIP3 H145245 5.748 9.002 11.606 1.8678 1.7951 1.2062 29557TIP3 H245246 5.876 9.029 11.531 0.6983 -1.5061 -2.3031 29558TIP3 OH245247 7.853 8.897 4.061 -0.1100 0.4776 0.3112 29558TIP3 H145248 7.874 8.985 4.029 -0.2377 1.2401 2.2006 29558TIP3 H245249 7.769 8.876 4.022 -0.9099 1.9493 1.1838 29559TIP3 OH245250 10.188 5.050 1.760 0.1474 0.5497 0.1688 29559TIP3 H145251 10.195 5.137 1.721 -2.7607 0.3803 -1.0169 29559TIP3 H245252 10.145 4.997 1.693 -0.2812 -1.1719 1.7301 29560TIP3 OH245253 10.555 8.029 9.199 0.2927 -0.7163 -0.0331 29560TIP3 H145254 10.594 8.113 9.224 -0.1598 0.0285 -1.6928 29560TIP3 H245255 10.549 7.980 9.281 -0.8413 1.4607 1.2878 29561TIP3 OH245256 5.753 11.417 12.074 0.0393 0.0716 0.3796 29561TIP3 H145257 5.680 11.478 12.081 -0.4424 -0.1276 -1.9560 29561TIP3 H245258 5.718 11.333 12.104 -0.0868 0.3769 1.0979 29562TIP3 OH245259 4.049 1.840 1.009 -0.1997 -0.0936 0.6029 29562TIP3 H145260 3.966 1.840 1.056 -1.4513 1.0554 -1.4575 29562TIP3 H245261 4.025 1.860 0.918 2.1062 -1.8148 -0.4973 29563TIP3 OH245262 7.021 3.009 1.871 0.2859 0.1127 0.2931 29563TIP3 H145263 7.110 3.009 1.907 0.8201 -2.1347 -0.7891 29563TIP3 H245264 7.031 2.965 1.786 -1.5341 1.7317 -0.8257 29564TIP3 OH245265 5.327 9.779 10.356 0.8559 0.4524 -0.3084 29564TIP3 H145266 5.393 9.847 10.371 -0.3292 1.5931 -0.1293 29564TIP3 H245267 5.343 9.715 10.426 1.7024 0.7538 -0.2119 29565TIP3 OH245268 4.209 4.920 12.031 -0.3138 -0.1538 -0.0910 29565TIP3 H145269 4.241 4.846 12.082 -1.4865 0.4067 1.5504 29565TIP3 H245270 4.152 4.881 11.965 -0.4449 -0.7593 0.3682 29566TIP3 OH245271 5.204 1.699 12.486 -0.2629 -0.2606 0.2638 29566TIP3 H145272 5.268 1.733 12.548 1.3243 -1.3362 -0.7096 29566TIP3 H245273 5.189 1.609 12.514 -0.8255 -0.2336 0.0655 29567TIP3 OH245274 4.526 7.994 0.198 -0.6729 -0.7770 -0.3192 29567TIP3 H145275 4.595 7.968 0.259 -1.4473 -0.6770 0.6378 29567TIP3 H245276 4.463 7.921 0.201 -1.4646 -0.0904 0.1958 29568TIP3 OH245277 1.797 6.648 0.482 -0.2009 0.1785 -0.1559 29568TIP3 H145278 1.734 6.583 0.449 1.2010 -0.9353 -0.7583 29568TIP3 H245279 1.856 6.597 0.538 -0.6607 1.4713 1.5886 29569TIP3 OH245280 2.913 1.964 11.913 0.0385 -0.3037 -0.1842 29569TIP3 H145281 2.989 1.963 11.971 -0.4083 -1.6436 0.4327 29569TIP3 H245282 2.897 2.056 11.894 1.8427 -0.0027 -0.3839 29570TIP3 OH245283 3.270 9.261 3.591 0.0344 -0.0122 0.6518 29570TIP3 H145284 3.241 9.350 3.572 0.1966 -0.3575 -1.3958 29570TIP3 H245285 3.344 9.273 3.651 -0.6123 1.1475 1.2715 29571TIP3 OH245286 11.611 10.985 3.133 1.1785 1.0148 0.0862 29571TIP3 H145287 11.525 11.027 3.138 -0.0181 -1.3735 0.7551 29571TIP3 H245288 11.593 10.891 3.130 3.7276 0.4607 -1.4698 29572TIP3 OH245289 10.140 0.429 3.988 -0.1305 0.2513 0.3460 29572TIP3 H145290 10.198 0.372 4.038 0.0157 -1.4139 -1.5766 29572TIP3 H245291 10.181 0.434 3.901 -1.9867 0.3849 -0.5618 29573TIP3 OH245292 2.196 10.320 9.820 0.6612 0.5000 0.4793 29573TIP3 H145293 2.157 10.362 9.897 -1.8267 0.1357 -0.4914 29573TIP3 H245294 2.242 10.244 9.855 -2.8159 -1.3684 1.5354 29574TIP3 OH245295 6.662 4.877 3.198 -0.4911 -0.2854 0.2251 29574TIP3 H145296 6.708 4.956 3.168 -1.7931 0.6617 0.6344 29574TIP3 H245297 6.710 4.805 3.157 2.5350 0.4575 2.0987 29575TIP3 OH245298 3.414 8.912 2.578 0.0000 0.2145 -0.3093 29575TIP3 H145299 3.448 8.981 2.635 -0.7001 1.5861 -1.4763 29575TIP3 H245300 3.423 8.948 2.490 2.9087 -2.6253 -1.3516 29576TIP3 OH245301 7.473 5.487 4.534 -0.4549 0.1899 0.1275 29576TIP3 H145302 7.432 5.572 4.516 -0.0082 0.9160 2.3314 29576TIP3 H245303 7.520 5.466 4.453 -0.5338 2.0642 -0.4506 29577TIP3 OH245304 0.996 1.865 0.380 -0.1848 -0.2005 0.6703 29577TIP3 H145305 1.076 1.874 0.330 -0.2417 0.3245 0.6609 29577TIP3 H245306 0.992 1.773 0.405 1.0070 -0.0163 1.6382 29578TIP3 OH245307 7.239 4.871 8.331 -0.0131 0.1016 -0.1537 29578TIP3 H145308 7.188 4.858 8.410 -0.0899 -0.0171 -0.2215 29578TIP3 H245309 7.199 4.947 8.288 0.3235 0.4552 0.1543 29579TIP3 OH245310 2.594 11.133 11.575 -0.1321 0.1243 -0.0751 29579TIP3 H145311 2.579 11.051 11.529 -0.0572 0.0148 0.0958 29579TIP3 H245312 2.688 11.147 11.570 -0.1024 0.0238 0.1952 29580TIP3 OH245313 8.721 9.855 11.973 -0.1104 -0.3492 -0.0009 29580TIP3 H145314 8.807 9.894 11.960 -0.5757 0.5992 -0.2936 29580TIP3 H245315 8.667 9.892 11.904 -0.7495 -0.9705 0.1540 29581TIP3 OH245316 5.865 1.545 3.271 -0.5239 0.0181 1.0051 29581TIP3 H145317 5.871 1.562 3.365 1.0682 -1.5237 1.2329 29581TIP3 H245318 5.952 1.512 3.247 -1.5495 -1.7197 -0.5604 29582TIP3 OH245319 5.033 3.570 0.874 -0.1996 -0.8417 0.2788 29582TIP3 H145320 5.098 3.518 0.922 -0.9614 -0.7315 1.4679 29582TIP3 H245321 5.063 3.661 0.883 -0.8876 -0.7165 1.4555 29583TIP3 OH245322 10.095 0.634 0.542 -0.3843 -0.4956 0.5945 29583TIP3 H145323 10.186 0.654 0.560 -0.8407 -0.2151 2.8930 29583TIP3 H245324 10.094 0.608 0.450 1.8099 0.5471 0.2117 29584TIP3 OH245325 7.735 10.194 8.999 -0.0412 -0.4532 -0.3551 29584TIP3 H145326 7.671 10.157 8.939 -0.0322 0.5538 -1.0130 29584TIP3 H245327 7.806 10.129 9.002 -0.1043 -0.5752 -1.3308 29585TIP3 OH245328 4.246 6.494 3.407 -0.0131 -0.2765 0.0198 29585TIP3 H145329 4.325 6.453 3.442 -1.1069 -0.6773 2.1936 29585TIP3 H245330 4.182 6.422 3.401 -0.6796 0.3236 -0.2498 29586TIP3 OH245331 5.767 5.552 2.488 -0.3807 -0.0913 -0.0005 29586TIP3 H145332 5.797 5.643 2.490 -0.7743 0.0347 0.1198 29586TIP3 H245333 5.818 5.509 2.558 -0.7113 0.1969 0.4221 29587TIP3 OH245334 9.614 6.317 11.140 0.4314 0.2657 0.5256 29587TIP3 H145335 9.655 6.306 11.226 2.3497 -1.3474 -0.5232 29587TIP3 H245336 9.685 6.345 11.082 -0.4961 -0.0565 -0.8256 29588TIP3 OH245337 7.481 11.204 3.923 0.7279 -0.2351 -0.0837 29588TIP3 H145338 7.388 11.203 3.947 0.6018 -2.5472 -0.4889 29588TIP3 H245339 7.485 11.261 3.845 -0.8646 -2.2285 -1.7420 29589TIP3 OH245340 10.894 8.927 2.608 0.2132 0.1963 -0.2169 29589TIP3 H145341 10.948 8.856 2.573 -0.5407 -0.5283 0.0659 29589TIP3 H245342 10.957 8.997 2.627 0.8333 0.0329 -1.5338 29590TIP3 OH245343 2.078 11.248 4.099 -0.0497 0.6880 0.3785 29590TIP3 H145344 2.026 11.173 4.072 -0.4500 0.6262 1.2590 29590TIP3 H245345 2.144 11.259 4.030 -2.5633 2.1579 -1.9690 29591TIP3 OH245346 11.731 4.054 12.876 -0.1417 0.1960 -0.7559 29591TIP3 H145347 11.648 4.019 12.909 1.1835 -2.5368 0.0431 29591TIP3 H245348 11.762 4.110 12.947 -1.0060 0.7973 -0.8281 29592TIP3 OH245349 3.613 9.262 11.865 -0.4700 0.4047 -0.2457 29592TIP3 H145350 3.587 9.275 11.956 -0.0891 1.0316 -0.2184 29592TIP3 H245351 3.662 9.180 11.866 1.1385 1.3273 0.4710 29593TIP3 OH245352 5.569 9.243 0.100 0.4377 0.7827 -0.0898 29593TIP3 H145353 5.606 9.300 0.032 0.3378 -0.6578 -1.3972 29593TIP3 H245354 5.479 9.227 0.072 1.0568 -1.6905 -0.9553 29594TIP3 OH245355 9.566 9.016 3.056 0.1106 0.0285 0.2943 29594TIP3 H145356 9.499 9.076 3.024 -0.5147 -0.9898 -0.3378 29594TIP3 H245357 9.636 9.022 2.991 -0.7304 -1.2773 -0.7837 29595TIP3 OH245358 6.638 4.297 0.479 0.3065 0.5605 -0.7296 29595TIP3 H145359 6.621 4.392 0.475 2.3966 0.9919 -0.5421 29595TIP3 H245360 6.729 4.291 0.508 0.5980 -1.4982 -1.9402 29596TIP3 OH245361 5.081 3.203 8.434 -0.3774 0.5266 -0.1038 29596TIP3 H145362 5.041 3.120 8.460 -1.4553 1.9300 3.2089 29596TIP3 H245363 5.089 3.196 8.338 -2.3378 -2.5130 -0.1932 29597TIP3 OH245364 0.189 11.733 4.288 0.6636 0.3660 -0.0785 29597TIP3 H145365 0.142 11.812 4.316 -0.6846 0.6406 -2.7667 29597TIP3 H245366 0.134 11.661 4.318 1.6739 0.3947 1.9969 29598TIP3 OH245367 7.213 6.008 2.361 0.3387 0.2135 -0.1433 29598TIP3 H145368 7.187 5.931 2.411 0.4617 0.9490 1.0987 29598TIP3 H245369 7.242 5.974 2.277 -1.8259 -0.8888 -0.4924 29599TIP3 OH245370 1.333 5.436 3.600 0.3302 0.4553 0.2660 29599TIP3 H145371 1.339 5.479 3.515 -0.3891 0.0012 -0.0259 29599TIP3 H245372 1.378 5.352 3.588 1.1744 0.8445 0.6508 29600TIP3 OH245373 4.503 5.860 0.475 -0.1214 -0.0521 0.3863 29600TIP3 H145374 4.471 5.769 0.470 0.1743 -0.2165 1.3515 29600TIP3 H245375 4.434 5.907 0.522 -0.3063 0.2469 -0.1754 29601TIP3 OH245376 9.155 5.979 11.876 -0.0150 0.1129 0.5864 29601TIP3 H145377 9.186 5.898 11.837 -0.3814 -0.2704 1.0821 29601TIP3 H245378 9.062 5.982 11.855 -0.3974 -0.4766 2.0296 29602TIP3 OH245379 3.176 10.194 1.689 -0.3368 -0.1994 0.1409 29602TIP3 H145380 3.116 10.180 1.616 1.0175 2.1504 -1.5506 29602TIP3 H245381 3.249 10.134 1.671 -0.7287 -0.8133 0.5244 29603TIP3 OH245382 0.054 8.769 4.557 -0.0751 -0.3840 -0.0494 29603TIP3 H145383 0.128 8.781 4.497 0.1801 0.5932 0.4482 29603TIP3 H245384 0.030 8.858 4.583 -1.2852 -0.7037 -0.0297 29604TIP3 OH245385 4.047 8.339 0.621 -0.1586 -0.2754 0.3045 29604TIP3 H145386 4.041 8.253 0.580 -0.5963 -0.7320 1.3201 29604TIP3 H245387 3.975 8.342 0.683 0.2418 0.5799 0.7450 29605TIP3 OH245388 3.031 8.241 4.155 0.0211 -0.1438 0.0191 29605TIP3 H145389 3.015 8.230 4.249 -0.4891 1.0191 0.0841 29605TIP3 H245390 2.956 8.292 4.124 0.2551 -0.4116 -0.9927 29606TIP3 OH245391 1.482 11.837 5.025 -0.7061 0.4677 0.5901 29606TIP3 H145392 1.569 11.877 5.018 -1.5567 2.2217 -0.5946 29606TIP3 H245393 1.497 11.744 5.006 1.0025 0.5836 1.1639 29607TIP3 OH245394 10.429 3.378 0.417 -0.8738 0.1222 0.4785 29607TIP3 H145395 10.395 3.455 0.371 -0.5052 -0.2549 -0.4479 29607TIP3 H245396 10.523 3.393 0.421 -1.0012 0.6593 2.0925 29608TIP3 OH245397 0.670 2.460 1.070 -0.1017 0.0944 -0.3200 29608TIP3 H145398 0.595 2.405 1.046 -1.1809 1.8986 -1.3812 29608TIP3 H245399 0.655 2.484 1.161 -0.3763 -0.2542 -0.2749 29609TIP3 OH245400 7.464 2.620 2.562 0.1205 -0.2617 -0.4439 29609TIP3 H145401 7.486 2.598 2.472 0.1043 0.2493 -0.5752 29609TIP3 H245402 7.373 2.651 2.558 -0.2389 -1.2247 -0.0885 29610TIP3 OH245403 7.447 1.309 0.482 -0.1344 0.3748 0.4457 29610TIP3 H145404 7.468 1.379 0.420 0.0485 0.4429 0.5809 29610TIP3 H245405 7.430 1.354 0.564 1.3887 0.1901 0.8990 29611TIP3 OH245406 9.608 8.517 4.907 0.0757 0.6498 0.4015 29611TIP3 H145407 9.582 8.427 4.891 0.6997 0.6265 -0.5342 29611TIP3 H245408 9.671 8.512 4.979 -1.7398 0.6153 2.0483 29612TIP3 OH245409 10.604 10.868 3.624 0.0202 -0.6846 0.2114 29612TIP3 H145410 10.519 10.823 3.615 -0.5868 0.3697 0.4977 29612TIP3 H245411 10.658 10.830 3.555 -1.4309 0.2660 -1.5602 29613TIP3 OH245412 2.347 7.286 12.828 0.0941 -0.2039 0.4875 29613TIP3 H145413 2.292 7.262 12.902 0.4390 -0.4743 0.6594 29613TIP3 H245414 2.374 7.202 12.790 -1.3793 -0.0942 -0.9276 29614TIP3 OH245415 7.568 4.935 8.493 0.2904 -0.4543 0.4139 29614TIP3 H145416 7.582 4.854 8.443 0.3931 -0.7494 0.9146 29614TIP3 H245417 7.539 4.999 8.428 3.0305 -0.0643 -0.5738 29615TIP3 OH245418 10.569 9.990 9.392 -0.4350 0.3372 0.3853 29615TIP3 H145419 10.568 9.896 9.412 -0.3206 0.1329 -0.5503 29615TIP3 H245420 10.571 10.032 9.478 -2.9105 -0.4677 0.9455 29616TIP3 OH245421 7.021 9.496 11.880 -1.2624 -0.0422 0.3289 29616TIP3 H145422 7.081 9.564 11.911 -0.2915 -1.5096 1.8132 29616TIP3 H245423 6.935 9.539 11.877 -0.2694 2.0313 -1.6245 29617TIP3 OH245424 9.941 7.849 9.600 0.0533 -0.0521 -0.2107 29617TIP3 H145425 9.952 7.937 9.636 2.2022 -0.7476 1.0349 29617TIP3 H245426 9.991 7.850 9.519 1.4262 -0.5280 0.6019 29618TIP3 OH245427 8.630 0.278 12.284 0.4678 0.0329 -0.1888 29618TIP3 H145428 8.591 0.358 12.319 0.3256 -0.2115 0.2095 29618TIP3 H245429 8.724 0.290 12.297 0.4194 -0.0269 0.2052 29619TIP3 OH245430 10.527 6.985 9.869 -0.9507 -0.1384 0.1204 29619TIP3 H145431 10.435 7.009 9.855 -0.7919 1.1804 1.1918 29619TIP3 H245432 10.537 6.902 9.821 -1.9868 1.0226 -2.2902 29620TIP3 OH245433 3.628 3.007 11.529 0.1740 1.0918 -0.5124 29620TIP3 H145434 3.583 3.050 11.601 -0.6948 -0.1893 -0.2525 29620TIP3 H245435 3.558 2.965 11.478 1.0523 -2.3744 0.8307 29621TIP3 OH245436 8.859 9.851 8.948 -0.1825 0.8241 -0.0291 29621TIP3 H145437 8.870 9.946 8.939 -0.4350 1.1690 2.5527 29621TIP3 H245438 8.941 9.821 8.985 -0.2560 0.0732 -0.4522 29622TIP3 OH245439 5.208 4.326 2.689 0.9603 0.1411 -0.4386 29622TIP3 H145440 5.233 4.417 2.672 -1.4940 0.8650 -0.4731 29622TIP3 H245441 5.161 4.298 2.611 -0.4404 -0.3245 0.5313 29623TIP3 OH245442 5.348 7.099 2.749 -0.1950 -0.5517 0.3556 29623TIP3 H145443 5.335 7.193 2.735 -1.3675 -0.3550 2.3694 29623TIP3 H245444 5.282 7.076 2.815 0.7932 -2.5642 0.6958 29624TIP3 OH245445 0.841 0.902 3.853 0.2674 -0.2398 -0.1634 29624TIP3 H145446 0.751 0.869 3.844 0.1407 -0.3384 1.2780 29624TIP3 H245447 0.889 0.860 3.782 -0.4168 -1.6597 0.1810 29625TIP3 OH245448 10.347 11.236 4.352 0.1906 0.5083 0.3474 29625TIP3 H145449 10.362 11.169 4.419 -0.0166 1.1176 1.0215 29625TIP3 H245450 10.389 11.314 4.387 -1.1982 1.2335 0.4789 29626TIP3 OH245451 7.109 2.936 11.337 0.2158 -0.0774 -0.2704 29626TIP3 H145452 7.142 2.985 11.413 0.3903 -0.0607 -0.3569 29626TIP3 H245453 7.064 2.860 11.376 -0.8578 0.6199 -0.0922 29627TIP3 OH245454 2.071 0.507 11.330 -0.9639 -0.2062 -0.4008 29627TIP3 H145455 2.105 0.592 11.358 0.0729 -0.6760 -0.1637 29627TIP3 H245456 1.977 0.519 11.325 -0.7011 1.5074 -2.2867 29628TIP3 OH245457 11.612 2.374 12.041 -0.2282 -0.3586 -0.1685 29628TIP3 H145458 11.679 2.372 12.109 0.0136 -1.1919 -0.4220 29628TIP3 H245459 11.584 2.465 12.038 -0.3717 -0.3406 1.1675 29629TIP3 OH245460 1.644 4.440 3.945 0.4108 0.4881 0.5053 29629TIP3 H145461 1.685 4.381 4.008 -1.2296 -1.7546 -0.3934 29629TIP3 H245462 1.586 4.494 3.998 0.4165 -0.1184 1.1520 29630TIP3 OH245463 5.408 11.609 12.826 0.0495 0.3411 -0.4097 29630TIP3 H145464 5.313 11.598 12.819 0.1511 -0.2920 -0.8423 29630TIP3 H245465 5.444 11.543 12.767 0.8270 -1.6179 2.0694 29631TIP3 OH245466 1.428 11.716 4.161 0.6219 -0.0858 -0.0245 29631TIP3 H145467 1.514 11.706 4.201 0.1990 -1.2112 0.6230 29631TIP3 H245468 1.369 11.736 4.234 0.1369 -0.4837 -0.2987 29632TIP3 OH245469 1.866 9.633 10.272 -0.3190 -0.9196 0.2631 29632TIP3 H145470 1.915 9.714 10.281 0.9122 -1.5740 -0.2708 29632TIP3 H245471 1.865 9.615 10.178 0.3686 -2.0751 0.4583 29633TIP3 OH245472 5.142 7.899 11.250 -0.0947 0.1161 -0.0605 29633TIP3 H145473 5.196 7.926 11.324 0.3001 -1.0569 0.0935 29633TIP3 H245474 5.097 7.820 11.281 0.2711 -0.5364 -1.1454 29634TIP3 OH245475 10.261 3.139 3.634 -0.0801 -0.3908 -0.2895 29634TIP3 H145476 10.225 3.215 3.587 -1.6735 -0.7937 0.2005 29634TIP3 H245477 10.184 3.096 3.672 1.0812 0.0509 2.9260 29635TIP3 OH245478 2.074 5.509 2.763 0.1466 -0.2361 0.1798 29635TIP3 H145479 2.085 5.513 2.858 0.3416 -1.7537 0.2498 29635TIP3 H245480 2.034 5.593 2.739 -0.5602 -0.1237 1.6861 29636TIP3 OH245481 5.438 0.233 0.547 0.0773 0.1707 0.1644 29636TIP3 H145482 5.440 0.137 0.549 -0.8201 0.1061 -0.9685 29636TIP3 H245483 5.522 0.258 0.509 0.7150 -0.1060 1.3397 29637TIP3 OH245484 8.080 2.319 3.536 0.1566 0.5405 0.2753 29637TIP3 H145485 8.158 2.281 3.497 -0.1027 1.1789 -0.9184 29637TIP3 H245486 8.112 2.391 3.590 0.6261 -1.0853 2.3108 29638TIP3 OH245487 7.227 5.174 0.877 -0.3609 0.5412 -0.0037 29638TIP3 H145488 7.299 5.226 0.840 0.5796 -0.7869 -0.1482 29638TIP3 H245489 7.150 5.230 0.869 0.3666 1.4324 -1.2828 29639TIP3 OH245490 0.158 3.863 12.628 -0.2430 -0.1804 -0.5401 29639TIP3 H145491 0.203 3.786 12.593 0.2504 0.2689 -0.9035 29639TIP3 H245492 0.081 3.827 12.672 1.1497 -1.0798 1.2664 29640TIP3 OH245493 3.903 5.475 11.480 0.5042 -0.4204 0.9339 29640TIP3 H145494 3.948 5.395 11.507 0.1381 -0.7727 0.5104 29640TIP3 H245495 3.817 5.445 11.449 0.9173 -0.0493 -0.6794 29641TIP3 OH245496 0.454 4.650 12.311 -0.3474 0.1814 0.1502 29641TIP3 H145497 0.490 4.736 12.289 -0.4117 0.0520 -0.4787 29641TIP3 H245498 0.520 4.612 12.370 0.0292 0.3755 -0.1369 29642TIP3 OH245499 5.279 10.892 12.936 0.1403 0.4727 -0.2359 29642TIP3 H145500 5.320 10.976 12.956 -0.6715 0.7253 0.4615 29642TIP3 H245501 5.351 10.836 12.906 1.0924 0.7442 1.4044 29643TIP3 OH245502 3.724 9.013 10.856 -0.2932 -0.5645 0.3131 29643TIP3 H145503 3.796 9.067 10.823 -0.9465 0.7323 0.9325 29643TIP3 H245504 3.729 9.022 10.951 -1.6151 0.0366 0.3500 29644TIP3 OH245505 7.409 5.611 1.359 0.2151 0.4491 -0.0601 29644TIP3 H145506 7.473 5.661 1.309 -0.4869 -0.4812 -2.0088 29644TIP3 H245507 7.348 5.577 1.293 -2.6694 1.7632 1.7467 29645TIP3 OH245508 2.509 2.373 11.518 0.2027 0.4154 -0.1883 29645TIP3 H145509 2.510 2.351 11.424 -0.0276 -0.2538 -0.0420 29645TIP3 H245510 2.558 2.455 11.524 1.3455 -0.2096 -0.7268 29646TIP3 OH245511 9.235 5.580 9.359 0.3889 -0.5212 -0.2031 29646TIP3 H145512 9.319 5.537 9.343 0.5975 0.5346 -2.1825 29646TIP3 H245513 9.170 5.516 9.332 0.4349 -1.7310 2.2497 29647TIP3 OH245514 8.957 8.088 9.365 0.0213 0.4019 0.0964 29647TIP3 H145515 8.988 8.027 9.299 -1.4069 -0.7703 0.4373 29647TIP3 H245516 8.955 8.173 9.321 -0.5091 -0.2756 -1.2526 29648TIP3 OH245517 4.333 5.922 0.700 -0.7948 -0.5904 0.2830 29648TIP3 H145518 4.367 5.948 0.786 0.0281 -2.2522 0.4983 29648TIP3 H245519 4.277 5.995 0.674 -0.6653 0.1826 2.0021 29649TIP3 OH245520 8.123 10.931 3.751 0.3519 -0.4292 -0.0385 29649TIP3 H145521 8.181 10.990 3.799 1.0063 -0.8193 -0.3315 29649TIP3 H245522 8.038 10.976 3.749 0.2742 -0.4446 1.5668 29650TIP3 OH245523 9.299 3.448 12.797 -0.4406 0.4232 -0.1027 29650TIP3 H145524 9.390 3.478 12.806 -0.2776 0.2326 -0.9846 29650TIP3 H245525 9.284 3.393 12.874 0.5950 -0.5215 -0.5487 29651TIP3 OH245526 10.745 11.116 2.063 -0.1885 0.4658 -0.1169 29651TIP3 H145527 10.676 11.050 2.068 0.1011 0.0890 -0.9062 29651TIP3 H245528 10.726 11.163 1.982 1.5959 -0.9422 -1.4359 29652TIP3 OH245529 8.857 9.645 10.677 -0.0263 -0.2929 0.6527 29652TIP3 H145530 8.879 9.552 10.689 -0.1042 -0.5232 -0.8337 29652TIP3 H245531 8.937 9.691 10.700 0.4216 -0.8248 0.2086 29653TIP3 OH245532 3.004 5.686 8.272 0.4182 0.5937 -0.2215 29653TIP3 H145533 2.984 5.668 8.180 -1.4842 -0.6039 0.3810 29653TIP3 H245534 3.051 5.608 8.302 0.6688 0.8063 -0.0587 29654TIP3 OH245535 11.470 3.352 9.526 0.2175 0.0940 0.1908 29654TIP3 H145536 11.439 3.359 9.436 -1.2248 0.8547 0.7090 29654TIP3 H245537 11.552 3.400 9.528 -0.1467 0.7539 -0.5431 29655TIP3 OH245538 9.342 1.702 1.470 0.7116 0.1381 0.1999 29655TIP3 H145539 9.420 1.703 1.414 0.6543 3.0811 -0.0057 29655TIP3 H245540 9.372 1.742 1.552 -0.2134 -0.1507 0.6836 29656TIP3 OH245541 6.222 4.728 12.786 -0.8554 -0.6966 0.0287 29656TIP3 H145542 6.207 4.739 12.692 0.1833 -1.1659 -0.2027 29656TIP3 H245543 6.220 4.633 12.800 0.0808 -0.6888 0.2772 29657TIP3 OH245544 11.609 9.459 3.664 0.2573 -0.0140 0.4985 29657TIP3 H145545 11.649 9.376 3.641 1.1571 0.5604 -0.0651 29657TIP3 H245546 11.530 9.463 3.610 -0.1375 -0.7813 1.0035 29658TIP3 OH245547 2.077 3.817 1.515 -0.0640 0.1768 -0.7613 29658TIP3 H145548 2.150 3.873 1.490 -0.9154 1.2384 -0.9945 29658TIP3 H245549 2.079 3.815 1.611 1.1458 -1.0532 -0.7820 29659TIP3 OH245550 2.462 9.774 3.514 -0.3425 -0.0694 -0.4466 29659TIP3 H145551 2.440 9.863 3.489 0.1387 -0.2403 -1.5235 29659TIP3 H245552 2.539 9.782 3.569 -0.1846 0.1673 -0.7042 29660TIP3 OH245553 6.524 7.608 10.890 -0.1435 -0.5750 0.2820 29660TIP3 H145554 6.586 7.536 10.890 1.1481 0.4785 1.1509 29660TIP3 H245555 6.438 7.567 10.899 0.6411 -1.9600 1.9622 29661TIP3 OH245556 6.070 11.517 2.588 -0.1342 0.7793 -0.8550 29661TIP3 H145557 6.020 11.474 2.657 -1.1356 0.9902 -1.4419 29661TIP3 H245558 6.016 11.590 2.560 -0.2448 0.0734 -2.6032 29662TIP3 OH245559 3.221 6.799 10.249 -0.3615 -0.4126 -0.3910 29662TIP3 H145560 3.256 6.734 10.188 -0.7208 -0.6548 -0.3452 29662TIP3 H245561 3.126 6.797 10.233 -0.4278 -0.2768 -0.0212 29663TIP3 OH245562 6.928 0.558 10.990 -0.0241 -0.0430 0.3252 29663TIP3 H145563 6.895 0.559 10.900 -1.1486 -1.0445 0.6993 29663TIP3 H245564 6.877 0.626 11.034 0.9470 0.8600 0.0805 29664TIP3 OH245565 8.703 4.324 10.254 -0.2528 0.8665 -0.1776 29664TIP3 H145566 8.684 4.351 10.164 1.8367 1.0876 -0.6093 29664TIP3 H245567 8.682 4.230 10.255 -2.7056 1.3492 -0.1156 29665TIP3 OH245568 5.104 2.858 9.051 -0.2270 -0.3102 -0.6270 29665TIP3 H145569 5.186 2.815 9.028 -1.1705 -1.9042 -1.2025 29665TIP3 H245570 5.130 2.939 9.095 1.6311 -0.8619 -0.6445 29666TIP3 OH245571 9.983 6.239 9.893 0.2196 -0.9446 0.3241 29666TIP3 H145572 10.062 6.194 9.863 0.9962 -0.5783 1.7347 29666TIP3 H245573 10.000 6.331 9.875 0.0219 -0.8871 0.4335 29667TIP3 OH245574 2.823 8.229 9.865 -0.1513 0.4651 -0.0104 29667TIP3 H145575 2.852 8.258 9.778 -2.2090 -0.5348 -1.1103 29667TIP3 H245576 2.809 8.135 9.855 1.2735 -0.0122 1.9573 29668TIP3 OH245577 7.057 0.666 0.797 -0.1563 -0.1974 0.2662 29668TIP3 H145578 7.115 0.743 0.793 0.1095 -0.4278 -0.5019 29668TIP3 H245579 7.091 0.615 0.870 1.2164 -0.7816 -0.7325 29669TIP3 OH245580 5.677 0.301 0.775 -0.2533 -0.6066 0.2492 29669TIP3 H145581 5.684 0.253 0.858 0.6434 -1.2945 -0.2062 29669TIP3 H245582 5.585 0.329 0.771 -0.6947 -1.9139 0.7402 29670TIP3 OH245583 5.050 2.888 9.999 0.2704 -0.1064 0.2054 29670TIP3 H145584 5.003 2.825 10.054 0.0841 1.4684 1.9267 29670TIP3 H245585 5.132 2.905 10.046 1.7522 -1.3217 -1.7806 29671TIP3 OH245586 1.504 5.575 3.936 0.1903 0.1744 -0.1401 29671TIP3 H145587 1.550 5.563 4.019 -1.4228 -1.4626 0.5786 29671TIP3 H245588 1.433 5.636 3.955 0.3618 0.5230 -0.5742 29672TIP3 OH245589 5.370 5.349 2.635 -0.0719 0.2412 -0.2406 29672TIP3 H145590 5.408 5.361 2.723 1.8108 -1.8309 -0.6777 29672TIP3 H245591 5.416 5.413 2.581 0.4643 -0.0520 -0.1409 29673TIP3 OH245592 1.655 3.345 10.388 -0.9646 -0.0768 -0.1188 29673TIP3 H145593 1.619 3.260 10.414 -0.1891 -0.6932 -0.9792 29673TIP3 H245594 1.582 3.406 10.397 -1.3909 -0.7243 1.0272 29674TIP3 OH245595 8.661 5.927 2.246 0.5883 0.3568 0.0179 29674TIP3 H145596 8.706 5.843 2.234 -0.2994 -0.2015 0.5437 29674TIP3 H245597 8.691 5.958 2.332 1.9962 1.2810 -0.7578 29675TIP3 OH245598 7.724 4.006 9.207 -0.1679 0.1258 -0.0744 29675TIP3 H145599 7.720 3.914 9.180 0.9784 0.0347 0.0449 29675TIP3 H245600 7.790 4.008 9.275 -1.5779 0.7165 1.3360 29676TIP3 OH245601 6.439 1.645 12.633 0.1622 0.7881 0.0857 29676TIP3 H145602 6.405 1.722 12.678 1.2162 0.3233 1.7956 29676TIP3 H245603 6.495 1.602 12.699 -2.2535 -2.7816 0.1008 29677TIP3 OH245604 4.276 10.187 2.628 0.1357 -0.1200 -0.1637 29677TIP3 H145605 4.269 10.096 2.600 0.2476 0.0834 -0.8954 29677TIP3 H245606 4.230 10.236 2.560 -0.7519 0.2911 0.7278 29678TIP3 OH245607 11.798 10.648 10.990 0.5716 1.1287 0.5768 29678TIP3 H145608 11.875 10.655 11.047 0.4402 0.8826 0.7898 29678TIP3 H245609 11.723 10.650 11.050 0.3948 1.6557 0.3503 29679TIP3 OH245610 1.563 8.769 1.248 -0.3816 -0.0180 -0.4806 29679TIP3 H145611 1.546 8.862 1.263 1.0991 -0.0140 1.5538 29679TIP3 H245612 1.640 8.768 1.191 2.0786 0.1722 2.5523 29680TIP3 OH245613 9.772 4.639 12.159 0.1425 0.3695 0.3617 29680TIP3 H145614 9.695 4.693 12.173 0.5268 0.6541 1.5559 29680TIP3 H245615 9.837 4.674 12.221 1.4858 0.6220 -1.1288 29681TIP3 OH245616 4.674 5.748 9.381 0.3363 -0.3168 -0.1139 29681TIP3 H145617 4.642 5.770 9.468 -0.9472 -0.9135 -0.4084 29681TIP3 H245618 4.696 5.655 9.386 -1.0182 -0.7088 -0.7414 29682TIP3 OH245619 1.851 10.874 11.966 0.4580 0.0753 0.2936 29682TIP3 H145620 1.799 10.948 11.936 1.5191 0.5977 -0.3016 29682TIP3 H245621 1.941 10.896 11.943 0.9235 -0.9411 1.0309 29683TIP3 OH245622 7.985 9.098 12.200 -0.0545 0.1518 0.2949 29683TIP3 H145623 7.912 9.040 12.222 2.7157 -3.2700 1.2888 29683TIP3 H245624 7.981 9.107 12.105 -1.5257 -0.2388 0.2975 29684TIP3 OH245625 5.840 8.694 2.119 -0.1187 -0.0211 -0.3507 29684TIP3 H145626 5.866 8.781 2.148 0.3694 0.4614 -2.1327 29684TIP3 H245627 5.745 8.699 2.110 -0.5797 -0.7618 2.8498 29685TIP3 OH245628 10.384 8.505 5.488 -0.1786 -0.2145 -0.0851 29685TIP3 H145629 10.348 8.573 5.431 -0.0253 0.6495 0.8320 29685TIP3 H245630 10.449 8.550 5.541 -1.9383 -0.4261 2.4197 29686TIP3 OH245631 11.674 5.535 1.303 -0.6265 -0.1823 0.0355 29686TIP3 H145632 11.607 5.478 1.265 -0.9253 0.1689 0.0276 29686TIP3 H245633 11.749 5.478 1.318 -0.5026 -0.3317 -1.0739 29687TIP3 OH245634 5.711 10.890 2.182 -0.5694 -0.3621 0.0245 29687TIP3 H145635 5.644 10.823 2.172 -2.2797 1.2792 -0.0904 29687TIP3 H245636 5.662 10.972 2.191 1.4350 1.2092 -2.0974 29688TIP3 OH245637 7.803 1.561 3.713 -0.6273 -0.2517 0.3031 29688TIP3 H145638 7.870 1.614 3.758 0.0117 -0.5125 -0.3250 29688TIP3 H245639 7.853 1.492 3.670 -1.1389 0.3726 -1.3698 29689TIP3 OH245640 7.421 6.747 2.803 -0.3042 -0.0686 0.4955 29689TIP3 H145641 7.434 6.656 2.778 -0.1743 0.1634 -0.3019 29689TIP3 H245642 7.325 6.757 2.807 -0.3507 0.0602 -0.5977 29690TIP3 OH245643 7.531 2.632 10.861 0.3429 -0.1890 -0.0809 29690TIP3 H145644 7.494 2.712 10.899 1.1819 -0.0690 0.5114 29690TIP3 H245645 7.565 2.659 10.776 2.2902 0.5515 0.8666 29691TIP3 OH245646 5.084 10.213 9.243 0.0187 -0.2288 -0.2647 29691TIP3 H145647 5.039 10.146 9.191 -0.1898 1.1635 -1.9743 29691TIP3 H245648 5.033 10.219 9.323 -1.7156 -0.0775 -1.3249 29692TIP3 OH245649 8.125 11.004 0.384 -0.5051 0.2748 0.2031 29692TIP3 H145650 8.097 11.090 0.352 -3.3071 0.5567 2.9001 29692TIP3 H245651 8.044 10.952 0.385 0.9464 -2.1581 -0.4716 29693TIP3 OH245652 5.863 11.610 3.527 0.2322 -0.2821 0.3663 29693TIP3 H145653 5.786 11.618 3.583 0.6332 0.0178 0.8901 29693TIP3 H245654 5.937 11.607 3.588 0.7330 0.7069 -0.1662 29694TIP3 OH245655 0.208 6.079 3.315 -0.3440 0.5606 -0.7372 29694TIP3 H145656 0.170 6.015 3.375 0.1721 0.0570 -0.9452 29694TIP3 H245657 0.132 6.125 3.278 -0.6689 0.8714 0.2813 29695TIP3 OH245658 5.348 8.571 8.812 0.0161 -0.2715 -0.5848 29695TIP3 H145659 5.440 8.578 8.787 0.3595 -0.8787 0.4341 29695TIP3 H245660 5.349 8.579 8.908 -1.1081 0.8028 -0.6362 29696TIP3 OH245661 5.222 5.767 3.485 -0.4676 -0.2772 -0.0901 29696TIP3 H145662 5.259 5.846 3.446 -1.4607 0.6333 0.7360 29696TIP3 H245663 5.156 5.737 3.423 -0.8546 0.1775 0.1017 29697TIP3 OH245664 7.070 8.018 11.138 -0.0092 0.0165 -0.7442 29697TIP3 H145665 6.977 7.995 11.142 -0.0894 0.3434 -0.7072 29697TIP3 H245666 7.096 7.998 11.048 -0.3653 0.8648 -1.0476 29698TIP3 OH245667 4.657 5.874 0.124 0.1153 -0.0298 -0.1642 29698TIP3 H145668 4.626 5.870 0.214 -1.2524 2.0163 -0.4921 29698TIP3 H245669 4.695 5.961 0.115 -0.6221 0.1546 -1.8302 29699TIP3 OH245670 4.241 5.080 9.351 0.2263 -0.5309 -0.7492 29699TIP3 H145671 4.242 5.040 9.438 1.4332 -0.8252 -0.8830 29699TIP3 H245672 4.155 5.058 9.316 -0.7133 0.5094 0.7743 29700TIP3 OH245673 3.300 3.188 0.418 -0.4497 -0.1532 -0.2014 29700TIP3 H145674 3.284 3.111 0.364 -1.3472 -0.5968 0.6656 29700TIP3 H245675 3.287 3.262 0.358 -3.1601 -0.5701 -0.2659 29701TIP3 OH245676 9.129 4.448 4.682 0.1703 -0.0082 0.1415 29701TIP3 H145677 9.138 4.359 4.715 -0.0556 0.1880 0.7421 29701TIP3 H245678 9.191 4.499 4.735 0.6451 0.1094 -0.5209 29702TIP3 OH245679 3.085 0.115 12.127 0.3408 -0.4200 0.4900 29702TIP3 H145680 3.059 0.024 12.119 2.1035 -0.9860 0.7795 29702TIP3 H245681 3.165 0.122 12.075 -1.0630 1.5849 -1.5962 29703TIP3 OH245682 6.493 3.160 11.750 -0.3751 -0.0756 0.3960 29703TIP3 H145683 6.505 3.176 11.843 -0.6861 2.6329 0.0341 29703TIP3 H245684 6.579 3.128 11.720 0.2205 0.6113 1.3259 29704TIP3 OH245685 9.001 9.811 9.390 -0.9299 0.1277 0.2299 29704TIP3 H145686 8.930 9.820 9.454 1.2591 0.8069 2.7701 29704TIP3 H245687 8.999 9.893 9.341 -2.7462 -0.4640 -0.7840 29705TIP3 OH245688 6.379 2.219 3.430 0.0984 0.6918 -0.0177 29705TIP3 H145689 6.415 2.283 3.491 0.2274 1.2843 -0.7021 29705TIP3 H245690 6.447 2.210 3.362 -0.3396 0.5689 -0.4441 29706TIP3 OH245691 7.375 7.776 3.307 -0.1337 0.7087 -0.3659 29706TIP3 H145692 7.418 7.754 3.390 0.8453 1.9921 -0.5033 29706TIP3 H245693 7.444 7.817 3.255 -0.8247 0.2453 -1.6985 29707TIP3 OH245694 4.396 6.803 2.968 -0.7649 -0.2835 -0.0542 29707TIP3 H145695 4.400 6.823 2.874 0.6620 0.4823 0.1427 29707TIP3 H245696 4.487 6.785 2.992 -0.8762 1.0529 1.4930 29708TIP3 OH245697 3.372 5.619 2.782 0.3816 0.2676 0.4876 29708TIP3 H145698 3.353 5.552 2.716 -0.0426 1.1327 -0.2984 29708TIP3 H245699 3.304 5.685 2.769 2.1152 1.9916 -0.3674 29709TIP3 OH245700 7.666 9.252 3.199 0.5685 0.1625 -0.4187 29709TIP3 H145701 7.758 9.227 3.198 0.8830 1.1843 0.8444 29709TIP3 H245702 7.662 9.332 3.147 0.6286 0.8189 0.5652 29710TIP3 OH245703 4.393 8.274 3.345 0.2871 -0.0415 0.0205 29710TIP3 H145704 4.399 8.340 3.413 0.4884 -1.2055 1.1615 29710TIP3 H245705 4.343 8.316 3.275 0.2564 1.2429 0.7921 29711TIP3 OH245706 0.140 6.587 9.767 -0.3861 0.5470 -0.3750 29711TIP3 H145707 0.145 6.683 9.768 0.7653 0.5041 -0.7686 29711TIP3 H245708 0.172 6.563 9.681 1.7964 -0.2976 0.6094 29712TIP3 OH245709 8.561 9.877 1.666 0.1689 -0.6143 0.1962 29712TIP3 H145710 8.638 9.844 1.620 0.9364 0.9828 0.2766 29712TIP3 H245711 8.530 9.949 1.611 -2.6159 -2.5446 -0.9862 29713TIP3 OH245712 5.663 2.507 12.484 0.3655 0.0858 -0.1454 29713TIP3 H145713 5.709 2.430 12.518 2.2543 1.4166 0.4658 29713TIP3 H245714 5.711 2.530 12.404 0.8171 1.5050 0.5004 29714TIP3 OH245715 9.001 11.305 1.265 -0.0074 0.5399 0.1981 29714TIP3 H145716 9.008 11.376 1.329 0.6993 -0.2114 0.9695 29714TIP3 H245717 8.907 11.299 1.247 -0.0796 1.6665 0.1142 29715TIP3 OH245718 7.388 0.503 10.367 -0.8806 -0.5156 0.4817 29715TIP3 H145719 7.297 0.484 10.348 -0.3544 -2.0143 -0.7421 29715TIP3 H245720 7.418 0.428 10.419 -0.1684 -0.3763 0.2886 29716TIP3 OH245721 7.448 8.764 10.214 -0.1002 -0.3154 -0.3803 29716TIP3 H145722 7.371 8.818 10.198 0.3982 0.0723 -1.6106 29716TIP3 H245723 7.468 8.777 10.307 -0.7216 0.6241 -0.3686 29717TIP3 OH245724 7.131 5.831 1.335 -0.3046 -0.5730 -0.3070 29717TIP3 H145725 7.198 5.768 1.360 1.4598 0.1544 -2.7562 29717TIP3 H245726 7.108 5.806 1.245 -2.6173 -0.1685 0.1238 29718TIP3 OH245727 8.491 6.901 9.245 -0.2566 0.1739 0.0089 29718TIP3 H145728 8.451 6.816 9.223 0.4242 -0.0915 -0.2517 29718TIP3 H245729 8.582 6.892 9.217 -0.4979 1.4775 -1.3133 29719TIP3 OH245730 8.033 11.616 12.873 0.2723 0.6694 0.2335 29719TIP3 H145731 7.950 11.607 12.825 0.3195 -2.8587 0.5542 29719TIP3 H245732 8.007 11.629 12.964 -0.0149 -1.1066 0.4372 29720TIP3 OH245733 3.919 0.078 2.926 0.2048 -0.1765 -0.0716 29720TIP3 H145734 3.846 0.092 2.986 -0.6708 -0.9709 -0.9299 29720TIP3 H245735 3.886 0.016 2.861 1.2282 0.4070 -1.1949 29721TIP3 OH245736 11.548 4.401 8.710 0.7956 -0.2054 -0.1706 29721TIP3 H145737 11.615 4.337 8.735 -0.1116 -0.9288 0.4901 29721TIP3 H245738 11.593 4.462 8.652 2.1975 -0.2647 0.8194 29722TIP3 OH245739 8.094 3.697 11.479 -0.2565 0.1297 0.4423 29722TIP3 H145740 8.017 3.750 11.457 -2.1821 -2.3067 0.8729 29722TIP3 H245741 8.117 3.726 11.567 -1.8011 -0.2482 1.0111 29723TIP3 OH245742 9.484 11.443 8.849 -0.5517 -0.2796 -0.0645 29723TIP3 H145743 9.451 11.477 8.765 0.9904 -1.6606 -1.2927 29723TIP3 H245744 9.555 11.502 8.872 0.5618 -1.2288 -0.9713 29724TIP3 OH245745 10.092 9.358 9.003 -0.8701 -0.9820 0.2037 29724TIP3 H145746 10.102 9.370 8.909 -1.7609 -0.1550 0.1855 29724TIP3 H245747 10.173 9.316 9.031 0.6258 1.1880 -0.5231 29725TIP3 OH245748 7.858 2.456 3.478 0.2514 0.0721 -0.1976 29725TIP3 H145749 7.890 2.527 3.423 0.9738 -0.5516 -0.6054 29725TIP3 H245750 7.937 2.406 3.500 -0.1991 -0.4057 0.3654 29726TIP3 OH245751 10.136 7.691 10.480 0.1436 -0.5631 -0.4932 29726TIP3 H145752 10.232 7.685 10.476 0.2346 0.9534 -1.4141 29726TIP3 H245753 10.119 7.785 10.492 -1.2227 -0.8797 0.2569 29727TIP3 OH245754 4.178 6.937 1.749 -0.3358 0.5513 0.2541 29727TIP3 H145755 4.128 6.869 1.794 0.4054 1.0679 1.9088 29727TIP3 H245756 4.208 6.895 1.668 -0.9236 -0.6908 0.6624 29728TIP3 OH245757 1.592 5.658 10.612 -0.1468 0.7308 -0.6643 29728TIP3 H145758 1.680 5.639 10.645 -0.3108 1.3176 0.1500 29728TIP3 H245759 1.539 5.583 10.640 -0.3495 1.3602 0.7282 29729TIP3 OH245760 10.274 5.193 9.686 0.1895 -0.4460 -0.8929 29729TIP3 H145761 10.204 5.255 9.666 -0.4970 -1.1572 -0.7324 29729TIP3 H245762 10.345 5.247 9.722 0.0292 0.3753 -1.7770 29730TIP3 OH245763 9.144 4.656 2.029 -0.4816 -0.0561 0.0816 29730TIP3 H145764 9.131 4.738 2.076 -0.3855 0.0505 -0.0770 29730TIP3 H245765 9.127 4.678 1.937 1.5410 0.2663 -0.2498 29731TIP3 OH245766 10.911 3.336 9.502 -0.2710 -0.0766 0.3732 29731TIP3 H145767 10.915 3.254 9.550 -0.5429 0.8808 2.1309 29731TIP3 H245768 10.988 3.385 9.532 0.7641 -0.2506 -1.8085 29732TIP3 OH245769 1.400 8.738 2.814 0.7678 0.5009 -0.4071 29732TIP3 H145770 1.414 8.809 2.876 1.6800 -0.1934 0.2218 29732TIP3 H245771 1.488 8.714 2.785 0.4182 0.1552 -1.2247 29733TIP3 OH245772 7.187 3.423 9.161 0.2839 -0.9109 -0.3053 29733TIP3 H145773 7.135 3.487 9.111 -0.7845 -0.4609 1.2929 29733TIP3 H245774 7.185 3.456 9.251 1.6217 -2.0217 0.1660 29734TIP3 OH245775 8.109 2.180 13.015 -0.2993 -0.0305 0.5662 29734TIP3 H145776 8.198 2.214 13.012 -0.1866 -0.1584 1.8932 29734TIP3 H245777 8.061 2.233 12.950 1.4082 -2.1530 -2.7275 29735TIP3 OH245778 4.652 6.133 12.970 -0.4281 0.8347 -0.1744 29735TIP3 H145779 4.681 6.056 12.921 0.8225 0.6048 0.8777 29735TIP3 H245780 4.705 6.205 12.934 0.7076 0.6141 0.9825 29736TIP3 OH245781 5.101 8.035 1.000 0.1997 -0.1984 0.1442 29736TIP3 H145782 5.096 8.131 0.995 1.1176 -0.1555 -0.2403 29736TIP3 H245783 5.172 8.012 0.940 0.1369 -1.1030 0.4039 29737TIP3 OH245784 0.816 3.347 2.593 -0.4630 0.1129 0.2449 29737TIP3 H145785 0.825 3.427 2.645 0.0702 -0.8635 1.7254 29737TIP3 H245786 0.725 3.321 2.604 -0.3890 -0.0100 0.5579 29738TIP3 OH245787 1.169 9.407 11.984 0.3954 0.4567 -0.5856 29738TIP3 H145788 1.245 9.351 11.999 1.2884 2.1937 2.0485 29738TIP3 H245789 1.119 9.402 12.066 -1.1536 1.0982 -1.4460 29739TIP3 OH245790 5.464 7.449 8.530 0.5322 0.4285 -0.0708 29739TIP3 H145791 5.430 7.427 8.444 -0.8409 0.4345 0.4443 29739TIP3 H245792 5.394 7.501 8.571 0.0900 -1.5890 1.9328 29740TIP3 OH245793 2.009 7.841 9.041 -0.2661 -0.0688 -0.4689 29740TIP3 H145794 2.041 7.809 8.957 1.3529 0.2428 -0.0007 29740TIP3 H245795 2.088 7.858 9.093 -1.2113 -0.0788 1.0572 29741TIP3 OH245796 5.210 2.312 3.515 -0.3189 -0.0037 -0.0249 29741TIP3 H145797 5.262 2.242 3.553 0.9530 0.0009 -1.6498 29741TIP3 H245798 5.273 2.368 3.470 -0.9700 3.4989 2.9422 29742TIP3 OH245799 6.253 1.087 11.723 -0.2294 0.1746 0.2386 29742TIP3 H145800 6.246 1.039 11.641 -0.5891 2.0326 -0.8576 29742TIP3 H245801 6.347 1.093 11.740 -0.1691 -0.6724 0.2872 29743TIP3 OH245802 0.105 0.115 9.918 -0.3215 0.6583 0.1162 29743TIP3 H145803 0.196 0.140 9.934 0.3238 -1.1147 -0.4971 29743TIP3 H245804 0.057 0.152 9.992 0.8839 1.6643 0.4360 29744TIP3 OH245805 8.913 3.606 0.294 -0.0541 -0.6956 -0.9114 29744TIP3 H145806 8.870 3.521 0.294 -0.5280 -0.4744 0.4885 29744TIP3 H245807 8.867 3.657 0.360 0.7870 0.3681 -1.1090 29745TIP3 OH245808 4.402 5.916 9.461 -0.2191 -0.5228 0.0507 29745TIP3 H145809 4.486 5.873 9.480 -0.2294 -0.7409 -0.3753 29745TIP3 H245810 4.347 5.896 9.536 0.8355 1.5796 1.4589 29746TIP3 OH245811 9.440 0.473 1.430 0.2942 0.8470 0.3961 29746TIP3 H145812 9.503 0.522 1.378 -0.3927 1.2380 -0.0763 29746TIP3 H245813 9.437 0.387 1.389 1.9047 0.1751 1.5494 29747TIP3 OH245814 8.938 0.046 2.187 0.1208 -0.2438 -0.2498 29747TIP3 H145815 8.986 -0.036 2.178 -1.1164 -1.3549 2.3819 29747TIP3 H245816 9.007 0.112 2.196 1.2103 -1.4984 1.2451 29748TIP3 OH245817 7.653 6.482 0.306 0.3909 0.2530 0.0627 29748TIP3 H145818 7.611 6.492 0.391 -1.8100 -1.9245 -0.6521 29748TIP3 H245819 7.695 6.396 0.309 0.7266 0.3690 -0.8696 29749TIP3 OH245820 11.741 7.371 3.409 0.2003 -0.5511 -0.1457 29749TIP3 H145821 11.758 7.294 3.463 2.8997 -1.7784 -2.4625 29749TIP3 H245822 11.698 7.337 3.331 -0.7238 0.6805 -0.1979 29750TIP3 OH245823 6.557 6.065 2.834 0.0618 -0.1347 0.0037 29750TIP3 H145824 6.547 5.970 2.843 -1.0799 0.1111 1.7713 29750TIP3 H245825 6.554 6.098 2.924 0.9333 1.5484 -0.5423 29751TIP3 OH245826 0.717 7.992 0.575 -0.6163 0.6574 -0.4125 29751TIP3 H145827 0.684 8.003 0.486 0.2608 0.8014 -0.7208 29751TIP3 H245828 0.810 7.973 0.565 -0.8522 -1.1407 0.3831 29752TIP3 OH245829 10.699 10.266 0.184 -0.5078 -0.3397 0.5370 29752TIP3 H145830 10.769 10.327 0.206 0.2633 -0.2326 -1.8888 29752TIP3 H245831 10.619 10.308 0.218 0.1644 1.3791 0.0832 29753TIP3 OH245832 6.431 10.003 11.353 0.4891 -0.1372 0.7933 29753TIP3 H145833 6.517 9.962 11.358 -0.9253 -3.8043 -1.0102 29753TIP3 H245834 6.416 10.015 11.259 -0.7609 1.0140 1.1115 29754TIP3 OH245835 1.807 8.555 11.244 -0.0317 0.1267 -0.2127 29754TIP3 H145836 1.821 8.479 11.187 -1.4674 1.0815 -1.9248 29754TIP3 H245837 1.767 8.519 11.323 3.3131 -1.4205 0.9651 29755TIP3 OH245838 4.698 3.390 2.635 0.3523 0.1360 -0.3348 29755TIP3 H145839 4.769 3.410 2.696 1.2088 -2.7715 -0.2200 29755TIP3 H245840 4.721 3.438 2.555 0.2704 2.3798 0.9057 29756TIP3 OH245841 4.395 7.773 2.941 0.3595 0.2300 -0.2733 29756TIP3 H145842 4.425 7.687 2.972 0.5749 -0.1180 -1.3866 29756TIP3 H245843 4.462 7.834 2.972 0.5880 -0.1091 -0.0905 29757TIP3 OH245844 0.349 4.474 12.622 -0.3690 -0.0057 -0.0310 29757TIP3 H145845 0.382 4.384 12.614 0.4185 0.2619 0.0843 29757TIP3 H245846 0.261 4.471 12.584 0.7083 -0.2116 -2.7669 29758TIP3 OH245847 6.475 6.559 8.438 0.2523 0.8045 -0.2012 29758TIP3 H145848 6.553 6.579 8.490 -0.3533 0.3994 0.8831 29758TIP3 H245849 6.407 6.615 8.474 -0.5934 -0.6515 0.5624 29759TIP3 OH245850 8.402 11.765 2.663 0.5152 0.2469 -0.2519 29759TIP3 H145851 8.398 11.679 2.705 1.3483 -0.3593 -1.3742 29759TIP3 H245852 8.318 11.773 2.618 0.2128 0.2734 0.3025 29760TIP3 OH245853 7.411 5.754 4.490 0.0472 0.4547 -0.0274 29760TIP3 H145854 7.344 5.818 4.517 -0.5051 0.5130 -1.4574 29760TIP3 H245855 7.461 5.799 4.422 0.3389 -0.2572 -0.2934 29761TIP3 OH245856 8.214 7.830 12.437 -0.2056 0.1620 -0.2236 29761TIP3 H145857 8.120 7.837 12.454 -0.7702 -0.1342 -2.7229 29761TIP3 H245858 8.226 7.738 12.411 0.1978 0.7853 -2.4920 29762TIP3 OH245859 6.347 10.524 11.043 0.1913 0.8935 0.1415 29762TIP3 H145860 6.425 10.475 11.068 -0.2572 -0.2875 -0.6662 29762TIP3 H245861 6.334 10.502 10.951 -2.4580 -0.9300 0.8254 29763TIP3 OH245862 6.654 8.230 3.440 -0.2473 -0.2264 -0.6013 29763TIP3 H145863 6.744 8.201 3.425 -0.2231 0.6116 -2.2477 29763TIP3 H245864 6.663 8.312 3.488 -0.1912 -0.7231 0.2613 29764TIP3 OH245865 10.590 6.103 12.240 0.8850 -0.1344 -0.3569 29764TIP3 H145866 10.674 6.090 12.285 0.4228 -1.1357 0.2504 29764TIP3 H245867 10.573 6.197 12.248 2.3569 0.2408 -1.2488 29765TIP3 OH245868 3.866 1.278 4.544 -0.4050 0.4490 0.3049 29765TIP3 H145869 3.955 1.315 4.547 0.2047 -0.9897 0.8111 29765TIP3 H245870 3.815 1.343 4.496 0.9274 1.3047 -0.0159 29766TIP3 OH245871 5.895 4.247 1.419 -0.0012 0.6069 -0.1516 29766TIP3 H145872 5.882 4.163 1.463 -0.5747 0.4139 -0.6889 29766TIP3 H245873 5.904 4.224 1.326 1.2080 1.0114 -0.1468 29767TIP3 OH245874 7.767 1.395 1.876 0.0501 -0.2400 -0.0313 29767TIP3 H145875 7.812 1.469 1.916 -0.0977 -0.1722 0.0100 29767TIP3 H245876 7.702 1.367 1.941 0.5134 -0.7908 0.1988 29768TIP3 OH245877 1.932 3.038 11.987 0.0159 -0.0820 -0.4158 29768TIP3 H145878 1.840 3.020 12.005 -0.1272 -1.2940 -2.0346 29768TIP3 H245879 1.938 3.034 11.891 1.5357 1.1587 -0.4075 29769TIP3 OH245880 10.664 6.367 9.527 0.1117 -0.0749 -0.2997 29769TIP3 H145881 10.708 6.394 9.607 -0.6038 -0.8476 0.3662 29769TIP3 H245882 10.571 6.380 9.545 -0.0233 0.5825 -1.3280 29770TIP3 OH245883 2.511 9.532 1.707 0.3988 -0.4867 -0.5851 29770TIP3 H145884 2.506 9.627 1.706 -0.5434 -0.5246 -1.8144 29770TIP3 H245885 2.518 9.509 1.800 1.3703 0.7961 -0.3188 29771TIP3 OH245886 8.540 1.323 9.575 -0.4088 0.2047 -0.2356 29771TIP3 H145887 8.629 1.321 9.611 -0.5412 -1.0659 0.0833 29771TIP3 H245888 8.553 1.327 9.480 -0.0068 -0.0549 -0.1967 29772TIP3 OH245889 5.473 7.998 9.853 -0.3481 0.2870 0.3026 29772TIP3 H145890 5.472 8.092 9.873 0.4832 0.5399 -0.7343 29772TIP3 H245891 5.531 7.990 9.777 -1.1319 -0.9596 -0.2061 29773TIP3 OH245892 10.664 3.463 10.637 0.0784 0.2889 -0.5107 29773TIP3 H145893 10.625 3.430 10.556 0.5807 -1.2737 -0.1522 29773TIP3 H245894 10.653 3.391 10.699 2.4717 0.2464 -0.0698 29774TIP3 OH245895 5.277 11.192 2.209 -0.0491 0.1659 -0.3568 29774TIP3 H145896 5.255 11.275 2.250 -2.0109 -0.3058 -0.3852 29774TIP3 H245897 5.215 11.182 2.137 1.3102 -0.5072 -1.4941 29775TIP3 OH245898 0.784 5.502 10.737 0.0366 0.3617 0.5600 29775TIP3 H145899 0.804 5.408 10.731 -0.3174 0.3613 -1.0730 29775TIP3 H245900 0.738 5.522 10.656 0.1307 1.9744 0.8658 29776TIP3 OH245901 8.735 8.806 9.916 -0.0782 -0.1363 -0.5299 29776TIP3 H145902 8.732 8.896 9.883 -4.2328 0.1023 -0.0009 29776TIP3 H245903 8.710 8.752 9.841 -0.1930 -0.5559 -0.1968 29777TIP3 OH245904 1.436 8.316 10.937 0.0381 0.0625 0.3854 29777TIP3 H145905 1.519 8.302 10.892 0.0192 -1.3372 0.7176 29777TIP3 H245906 1.402 8.398 10.902 1.1997 0.2637 -0.3055 29778TIP3 OH245907 10.363 6.814 3.534 0.6254 -0.4967 0.4894 29778TIP3 H145908 10.317 6.735 3.504 1.0212 -0.3186 -0.6261 29778TIP3 H245909 10.341 6.819 3.628 -1.9030 -0.2225 -0.0320 29779TIP3 OH245910 7.627 2.765 12.097 -0.2125 -0.2163 0.2098 29779TIP3 H145911 7.699 2.776 12.159 0.0786 2.4810 -0.5206 29779TIP3 H245912 7.655 2.693 12.040 1.4295 0.1043 0.5749 29780TIP3 OH245913 1.220 8.904 0.364 -0.2179 -0.7305 0.0068 29780TIP3 H145914 1.168 8.841 0.314 -1.1934 -1.8693 2.2715 29780TIP3 H245915 1.155 8.962 0.405 0.5434 0.2648 -0.1504 29781TIP3 OH245916 7.698 9.787 1.047 -0.3481 -0.0209 0.3691 29781TIP3 H145917 7.710 9.782 0.952 -2.1782 1.7822 -0.0079 29781TIP3 H245918 7.674 9.698 1.072 -1.9557 -0.1019 -1.2202 29782TIP3 OH245919 10.880 5.709 2.567 -1.0765 -0.1768 0.7750 29782TIP3 H145920 10.907 5.618 2.561 1.1780 0.5442 -2.1252 29782TIP3 H245921 10.915 5.739 2.651 -0.1601 -1.4894 0.8803 29783TIP3 OH245922 10.818 7.422 2.551 -0.0329 -0.2453 -0.0277 29783TIP3 H145923 10.732 7.397 2.517 0.4623 0.1702 -1.6715 29783TIP3 H245924 10.878 7.406 2.478 0.9770 1.4336 0.3823 29784TIP3 OH245925 2.427 9.655 3.218 -0.0387 0.3201 0.0419 29784TIP3 H145926 2.366 9.684 3.286 -0.3190 1.1663 -0.5569 29784TIP3 H245927 2.506 9.706 3.233 -0.5765 1.5376 -1.0922 29785TIP3 OH245928 9.190 6.151 12.316 0.4782 0.2142 -0.3403 29785TIP3 H145929 9.148 6.234 12.336 -0.9520 -0.2566 -1.2164 29785TIP3 H245930 9.118 6.089 12.305 1.4533 -0.8811 -0.8819 29786TIP3 OH245931 6.483 10.299 10.021 0.5570 0.1550 0.0708 29786TIP3 H145932 6.532 10.245 9.960 1.2572 -0.3982 1.0853 29786TIP3 H245933 6.492 10.254 10.105 0.7715 1.5991 0.8530 29787TIP3 OH245934 3.307 7.567 3.466 -0.0707 -0.0131 0.0109 29787TIP3 H145935 3.370 7.598 3.531 -0.0563 -0.2706 0.1211 29787TIP3 H245936 3.338 7.602 3.383 0.8958 -1.1372 -0.1191 29788TIP3 OH245937 4.163 1.703 3.014 0.1002 -0.0819 -0.0697 29788TIP3 H145938 4.243 1.741 3.051 0.0121 -0.8036 0.9185 29788TIP3 H245939 4.186 1.680 2.924 0.9839 -0.2228 0.1821 29789TIP3 OH245940 6.609 7.481 3.918 0.2076 -0.0659 -0.1362 29789TIP3 H145941 6.624 7.575 3.927 -1.3257 0.2581 -0.7656 29789TIP3 H245942 6.544 7.473 3.849 -1.0888 -1.4687 1.1744 29790TIP3 OH245943 10.033 10.647 12.113 0.1959 -0.3259 1.1130 29790TIP3 H145944 9.946 10.627 12.147 -0.6203 2.3788 0.8622 29790TIP3 H245945 10.088 10.657 12.191 0.8097 -3.6739 1.2477 29791TIP3 OH245946 7.215 9.829 2.202 0.2399 -0.2773 -0.2743 29791TIP3 H145947 7.248 9.883 2.130 0.5898 0.5393 0.4869 29791TIP3 H245948 7.130 9.798 2.171 1.1087 -1.3252 -1.7224 29792TIP3 OH245949 4.029 11.601 12.335 -0.6653 0.1087 -0.2616 29792TIP3 H145950 3.967 11.539 12.296 1.0305 -2.0963 0.3575 29792TIP3 H245951 4.090 11.621 12.264 -0.9383 0.7213 -0.3271 29793TIP3 OH245952 6.402 9.905 9.900 -0.0685 -0.0104 0.0466 29793TIP3 H145953 6.487 9.868 9.924 -0.7207 -1.4842 0.2227 29793TIP3 H245954 6.370 9.944 9.981 1.1017 1.9982 -0.3996 29794TIP3 OH245955 6.335 10.650 4.390 -0.3897 0.2062 0.4059 29794TIP3 H145956 6.302 10.734 4.358 1.2573 1.0405 0.8045 29794TIP3 H245957 6.296 10.641 4.477 0.3903 1.1668 0.8663 29795TIP3 OH245958 5.757 2.394 0.113 0.3446 -0.1877 -0.0168 29795TIP3 H145959 5.806 2.388 0.196 -2.2866 0.6812 1.7232 29795TIP3 H245960 5.724 2.306 0.098 1.9352 -0.6708 -0.9560 29796TIP3 OH245961 3.338 11.541 1.198 0.3618 0.1093 -0.0979 29796TIP3 H145962 3.410 11.577 1.250 -1.8292 0.3862 3.0941 29796TIP3 H245963 3.313 11.460 1.244 0.7684 -1.9022 -3.1461 29797TIP3 OH245964 1.364 7.073 12.482 -0.5917 0.4334 0.1322 29797TIP3 H145965 1.330 7.140 12.542 0.6984 0.6231 0.6789 29797TIP3 H245966 1.364 7.116 12.396 -1.2262 0.6051 0.2137 29798TIP3 OH245967 2.502 7.904 11.457 -0.3135 -0.3661 -0.3089 29798TIP3 H145968 2.422 7.862 11.427 -0.3031 0.4782 -1.5671 29798TIP3 H245969 2.566 7.885 11.388 0.3495 -0.3420 0.2925 29799TIP3 OH245970 11.786 0.058 11.809 -0.1914 -0.3948 -0.2926 29799TIP3 H145971 11.881 0.049 11.814 -0.1710 -0.8792 -1.2795 29799TIP3 H245972 11.760 0.002 11.735 -0.9561 1.7483 -1.7243 29800TIP3 OH245973 0.794 1.587 0.602 -0.0186 0.2731 0.5323 29800TIP3 H145974 0.860 1.521 0.626 -0.7976 -0.8243 -0.2333 29800TIP3 H245975 0.759 1.618 0.685 -0.4000 -1.0810 0.8946 29801TIP3 OH245976 8.148 5.859 10.516 0.1054 0.5524 0.0135 29801TIP3 H145977 8.163 5.898 10.603 -2.7538 -2.0547 1.8839 29801TIP3 H245978 8.149 5.934 10.457 4.3014 2.2621 1.7901 29802TIP3 OH245979 2.488 11.453 8.547 -0.0804 0.9174 -0.1488 29802TIP3 H145980 2.572 11.483 8.513 0.6031 0.1693 0.8159 29802TIP3 H245981 2.466 11.515 8.616 2.3316 -1.6399 3.2740 29803TIP3 OH245982 9.502 4.215 3.991 -0.5484 -0.0701 0.0266 29803TIP3 H145983 9.527 4.231 4.082 1.6264 -1.8804 -0.1837 29803TIP3 H245984 9.581 4.235 3.941 -1.4544 0.0504 -1.4067 29804TIP3 OH245985 4.587 10.978 10.881 -0.4849 -0.2814 0.3455 29804TIP3 H145986 4.494 10.997 10.882 -0.4924 -0.2701 -0.1795 29804TIP3 H245987 4.595 10.888 10.912 -0.7937 -0.7562 -0.8949 29805TIP3 OH245988 4.958 8.765 1.741 0.2168 -0.3807 0.0457 29805TIP3 H145989 4.873 8.721 1.734 0.4093 -0.7566 0.0213 29805TIP3 H245990 5.004 8.740 1.661 -0.3876 1.4629 -0.9460 29806TIP3 OH245991 11.618 6.231 1.562 -0.2536 0.1166 -0.4497 29806TIP3 H145992 11.586 6.262 1.478 0.5105 -0.8450 -1.1219 29806TIP3 H245993 11.573 6.147 1.576 0.6569 -0.4150 -0.5910 29807TIP3 OH245994 8.946 10.667 2.185 -0.2137 -0.4350 0.3052 29807TIP3 H145995 8.990 10.700 2.107 -1.6759 0.4640 -0.1929 29807TIP3 H245996 8.905 10.586 2.157 -2.4749 0.9033 -0.5382 29808TIP3 OH245997 0.907 4.772 10.733 -0.5115 -0.0579 0.0488 29808TIP3 H145998 0.945 4.690 10.766 -1.7560 -0.5033 0.4036 29808TIP3 H245999 0.964 4.796 10.659 0.2185 -0.9182 0.3119 29809TIP3 OH246000 7.009 4.393 9.514 0.2213 0.5059 0.6522 29809TIP3 H146001 7.068 4.426 9.445 0.4459 -0.9442 0.1119 29809TIP3 H246002 6.923 4.391 9.473 0.3216 -0.1782 0.4711 29810TIP3 OH246003 3.898 4.343 11.589 0.0280 0.4651 -0.0429 29810TIP3 H146004 3.834 4.346 11.518 -0.6694 -0.0532 0.5413 29810TIP3 H246005 3.846 4.356 11.668 0.5069 -0.8320 0.5094 29811TIP3 OH246006 1.694 5.144 1.791 -0.7394 -0.0050 -0.0867 29811TIP3 H146007 1.782 5.143 1.755 -0.8255 -1.4245 -0.2842 29811TIP3 H246008 1.657 5.059 1.770 -2.2463 0.6281 -0.1868 29812TIP3 OH246009 5.803 7.621 1.821 -0.8900 0.5365 -0.3259 29812TIP3 H146010 5.814 7.712 1.794 -0.8264 0.5744 -0.1733 29812TIP3 H246011 5.892 7.589 1.836 -1.0016 1.1865 2.0576 29813TIP3 OH246012 5.506 2.428 2.649 0.2285 -0.2799 -0.1971 29813TIP3 H146013 5.463 2.511 2.670 0.1469 -0.3501 -0.0869 29813TIP3 H246014 5.434 2.364 2.647 0.2532 -0.2996 -0.5437 29814TIP3 OH246015 0.635 7.488 0.112 -0.1808 0.0584 -1.0869 29814TIP3 H146016 0.549 7.450 0.093 -0.2590 0.7373 -2.1561 29814TIP3 H246017 0.619 7.553 0.181 -0.3647 -0.4480 -0.6465 29815TIP3 OH246018 1.331 5.813 3.979 -0.7429 -0.0395 0.0475 29815TIP3 H146019 1.290 5.817 4.065 -1.8537 0.0456 -0.4642 29815TIP3 H246020 1.286 5.880 3.928 0.0111 0.0209 -0.5629 29816TIP3 OH246021 10.927 7.007 2.118 -0.6899 0.4859 -0.1871 29816TIP3 H146022 10.834 6.993 2.133 -0.8252 -0.0897 -1.3921 29816TIP3 H246023 10.971 6.958 2.187 -1.2685 0.4571 0.1643 29817TIP3 OH246024 2.706 4.051 2.152 0.1892 0.1690 -0.9211 29817TIP3 H146025 2.644 4.057 2.225 -0.5841 0.7518 -1.6083 29817TIP3 H246026 2.754 3.970 2.168 0.3166 0.4967 0.4493 29818TIP3 OH246027 0.267 11.238 3.218 -0.3443 0.0236 -0.2371 29818TIP3 H146028 0.278 11.143 3.210 -0.7482 -0.0639 0.1894 29818TIP3 H246029 0.219 11.249 3.300 -1.2632 0.5286 -0.8297 29819TIP3 OH246030 0.823 5.789 9.027 0.5396 0.4678 -0.8992 29819TIP3 H146031 0.889 5.814 9.092 -0.4635 -1.1667 0.8694 29819TIP3 H246032 0.767 5.867 9.020 0.4665 0.5705 0.4992 29820TIP3 OH246033 9.534 0.884 12.264 -0.4860 0.2733 -1.3747 29820TIP3 H146034 9.626 0.890 12.236 -0.3434 0.8240 -0.8155 29820TIP3 H246035 9.515 0.971 12.301 -0.9417 -0.1522 -0.5933 29821TIP3 OH246036 7.621 7.169 1.966 0.2451 -0.6200 0.2455 29821TIP3 H146037 7.714 7.190 1.952 0.4461 -2.4996 -1.7214 29821TIP3 H246038 7.621 7.113 2.044 0.5945 0.2169 0.8732 29822TIP3 OH246039 1.386 0.303 5.006 -0.6741 0.0412 0.3835 29822TIP3 H146040 1.376 0.393 5.038 1.4100 0.3897 0.1743 29822TIP3 H246041 1.410 0.314 4.913 -0.0097 -0.7101 0.4635 29823TIP3 OH246042 11.479 0.532 12.925 0.1062 -0.1987 -0.0273 29823TIP3 H146043 11.478 0.593 12.852 2.4987 -0.7487 -0.5922 29823TIP3 H246044 11.554 0.559 12.978 -0.7640 -0.6670 1.5046 29824TIP3 OH246045 0.397 9.736 1.134 -0.0723 -0.2570 0.4383 29824TIP3 H146046 0.422 9.828 1.130 1.0958 -0.6094 -1.6329 29824TIP3 H246047 0.327 9.726 1.069 1.2548 -1.1960 -0.9092 29825TIP3 OH246048 4.088 2.471 2.722 -0.0390 -0.8722 0.7365 29825TIP3 H146049 4.084 2.444 2.630 0.0928 -0.2168 0.5306 29825TIP3 H246050 4.091 2.389 2.771 0.7430 -1.2312 0.1130 29826TIP3 OH246051 8.530 4.323 3.665 0.6173 0.5336 0.5983 29826TIP3 H146052 8.480 4.404 3.676 -0.3775 0.2133 -1.1637 29826TIP3 H246053 8.465 4.259 3.636 1.5859 -0.6280 0.9167 29827TIP3 OH246054 9.600 8.724 11.089 1.0788 0.5276 0.3289 29827TIP3 H146055 9.586 8.737 11.183 0.3863 1.5299 0.1039 29827TIP3 H246056 9.692 8.746 11.076 0.8599 1.6713 0.5813 29828TIP3 OH246057 5.953 9.049 12.553 -0.2028 0.2534 -0.0122 29828TIP3 H146058 5.898 8.972 12.566 0.2800 -0.3068 -1.1531 29828TIP3 H246059 5.994 9.064 12.638 -0.5502 -0.5616 0.3063 29829TIP3 OH246060 8.290 0.892 4.244 -0.4258 -0.4441 0.0250 29829TIP3 H146061 8.322 0.895 4.154 2.1153 1.5241 0.8648 29829TIP3 H246062 8.260 0.802 4.256 0.9293 -1.2703 -2.1969 29830TIP3 OH246063 11.208 4.734 2.241 -0.6760 0.4417 0.2176 29830TIP3 H146064 11.154 4.801 2.198 -0.1132 0.7420 -0.0251 29830TIP3 H246065 11.235 4.774 2.323 -0.7783 0.3066 0.3187 29831TIP3 OH246066 7.352 7.896 0.916 0.0089 0.3418 0.5079 29831TIP3 H146067 7.430 7.881 0.863 -1.5937 0.0677 -1.9595 29831TIP3 H246068 7.361 7.985 0.949 2.3440 -0.4233 2.2031 29832TIP3 OH246069 7.656 1.540 12.880 -0.0707 -0.4755 0.2768 29832TIP3 H146070 7.683 1.632 12.875 -1.6766 0.0429 0.4336 29832TIP3 H246071 7.725 1.492 12.835 0.0175 0.9887 -1.2402 29833TIP3 OH246072 0.684 0.310 9.595 0.5392 0.3238 -0.3400 29833TIP3 H146073 0.762 0.255 9.594 0.5960 0.3685 0.7245 29833TIP3 H246074 0.615 0.253 9.561 0.4267 -0.7236 1.5124 29834TIP3 OH246075 3.283 5.394 1.867 0.1666 -0.2939 -0.3529 29834TIP3 H146076 3.191 5.371 1.857 -0.5616 2.2205 -0.0825 29834TIP3 H246077 3.298 5.391 1.962 0.3081 -0.4899 -0.3808 29835TIP3 OH246078 9.691 9.345 4.377 -0.1783 -0.3746 -0.4100 29835TIP3 H146079 9.620 9.347 4.441 0.3925 2.5473 0.2732 29835TIP3 H246080 9.646 9.335 4.292 -1.1423 -1.4648 0.1972 29836TIP3 OH246081 0.458 0.746 3.410 0.1632 -0.0379 0.1295 29836TIP3 H146082 0.362 0.746 3.413 0.1846 0.6162 1.1310 29836TIP3 H246083 0.481 0.835 3.383 0.4890 -0.4664 -1.0998 29837TIP3 OH246084 3.903 11.172 11.370 -0.0106 0.0158 -0.4059 29837TIP3 H146085 3.980 11.155 11.317 -0.6819 -1.2870 -1.0083 29837TIP3 H246086 3.849 11.094 11.360 -1.9648 1.3661 -0.9779 29838TIP3 OH246087 1.165 6.077 12.122 -0.2194 -0.1346 -0.5604 29838TIP3 H146088 1.133 6.151 12.071 -1.7156 -0.1815 0.2631 29838TIP3 H246089 1.103 6.068 12.194 0.4471 -1.6226 -0.1195 29839TIP3 OH246090 0.828 10.547 4.311 0.2070 -0.1290 -0.2270 29839TIP3 H146091 0.908 10.588 4.278 1.6908 -1.8792 0.9626 29839TIP3 H246092 0.776 10.619 4.346 1.3070 1.0403 -0.9303 29840TIP3 OH246093 8.395 10.518 10.450 0.3211 -0.1263 0.1869 29840TIP3 H146094 8.377 10.478 10.535 -1.7308 -0.1398 -0.1867 29840TIP3 H246095 8.456 10.458 10.407 0.5841 -0.6408 1.2583 29841TIP3 OH246096 5.150 6.066 1.624 -0.4087 -0.3878 -1.2387 29841TIP3 H146097 5.131 6.099 1.536 0.8183 2.4458 -0.5566 29841TIP3 H246098 5.086 6.110 1.680 1.9703 2.0063 -0.1531 29842TIP3 OH246099 7.907 2.662 12.173 -0.4255 0.1396 0.1406 29842TIP3 H146100 7.839 2.622 12.120 -0.4700 -0.1206 0.3949 29842TIP3 H246101 7.949 2.725 12.114 0.2288 -0.9058 -0.5328 29843TIP3 OH246102 8.472 9.847 2.371 0.4020 -0.6192 -0.0575 29843TIP3 H146103 8.444 9.938 2.356 -0.1394 -0.4707 1.6770 29843TIP3 H246104 8.566 9.848 2.355 0.7122 0.6567 1.5329 29844TIP3 OH246105 7.218 7.454 2.401 -0.4711 0.0046 0.4061 29844TIP3 H146106 7.177 7.442 2.316 -0.7032 0.1396 0.4972 29844TIP3 H246107 7.284 7.386 2.406 -3.3035 -2.9094 1.9051 29845TIP3 OH246108 9.418 5.039 10.955 0.2877 0.3704 0.0957 29845TIP3 H146109 9.432 5.032 11.050 -0.0599 1.3699 0.2302 29845TIP3 H246110 9.483 5.103 10.926 -0.1202 0.6429 -0.2197 29846TIP3 OH246111 2.738 8.571 2.667 0.5578 -0.5462 0.2684 29846TIP3 H146112 2.677 8.598 2.736 2.0484 -0.2407 1.5400 29846TIP3 H246113 2.765 8.483 2.693 0.4902 -0.7614 -0.3917 29847TIP3 OH246114 8.195 4.134 8.551 0.2562 0.2909 0.9627 29847TIP3 H146115 8.102 4.156 8.563 -0.0144 0.6696 -1.4155 29847TIP3 H246116 8.242 4.212 8.581 -0.2721 0.6371 0.9082 29848TIP3 OH246117 4.426 4.426 1.031 0.6733 -0.2694 0.0959 29848TIP3 H146118 4.398 4.515 1.010 0.3782 -0.2069 0.7173 29848TIP3 H246119 4.348 4.372 1.015 1.1373 -0.5793 -1.2501 29849TIP3 OH246120 9.898 2.064 1.012 -0.0579 0.6170 -0.1550 29849TIP3 H146121 9.982 2.059 0.966 0.3291 2.4045 0.2463 29849TIP3 H246122 9.918 2.037 1.102 -0.0687 0.3207 -0.2435 29850TIP3 OH246123 9.210 7.862 3.733 -0.1617 -0.2900 0.6082 29850TIP3 H146124 9.281 7.799 3.744 -0.0669 -0.4455 -0.7737 29850TIP3 H246125 9.251 7.947 3.745 0.5583 -0.3082 -1.3201 29851TIP3 OH246126 4.227 11.275 10.908 -0.8064 -0.1957 -0.0266 29851TIP3 H146127 4.267 11.344 10.960 -0.6105 -1.8825 2.1708 29851TIP3 H246128 4.275 11.276 10.825 -1.0377 2.4737 -0.2019 29852TIP3 OH246129 9.728 4.439 0.195 0.1906 0.0016 -0.4624 29852TIP3 H146130 9.717 4.522 0.148 -0.7179 0.2738 0.1974 29852TIP3 H246131 9.654 4.437 0.256 2.2456 0.5361 2.2363 29853TIP3 OH246132 3.290 11.183 2.137 0.5768 0.2035 0.4211 29853TIP3 H146133 3.337 11.264 2.119 -0.4839 1.0265 1.2354 29853TIP3 H246134 3.201 11.198 2.105 -0.0973 0.0201 2.1013 29854TIP3 OH246135 0.697 3.886 9.204 -0.5533 0.3424 0.5512 29854TIP3 H146136 0.619 3.934 9.232 -0.2578 2.4581 -1.8519 29854TIP3 H246137 0.762 3.954 9.187 0.7219 -1.1110 -0.7190 29855TIP3 OH246138 6.529 3.170 10.589 -0.6072 -0.4515 0.4241 29855TIP3 H146139 6.625 3.172 10.586 -0.6115 -0.3139 0.3342 29855TIP3 H246140 6.507 3.080 10.610 -0.4132 -0.1511 2.0198 29856TIP3 OH246141 3.849 5.947 11.382 -0.4275 0.1497 -0.0592 29856TIP3 H146142 3.882 5.973 11.296 2.2467 -2.2541 0.0921 29856TIP3 H246143 3.907 5.990 11.445 -1.1034 0.3093 0.4657 29857TIP3 OH246144 3.222 9.515 11.279 -0.3135 0.1914 0.3343 29857TIP3 H146145 3.177 9.542 11.359 0.9417 1.9626 0.5209 29857TIP3 H246146 3.159 9.532 11.209 -0.9622 -0.1495 0.8292 29858TIP3 OH246147 1.540 8.107 2.465 0.1261 -0.3876 -0.2666 29858TIP3 H146148 1.550 8.182 2.523 0.1102 -1.0011 0.5629 29858TIP3 H246149 1.624 8.060 2.473 0.5761 0.1320 -1.6655 29859TIP3 OH246150 10.554 4.538 9.712 -0.1113 -0.1292 0.0889 29859TIP3 H146151 10.560 4.442 9.703 -1.7836 -0.5351 2.3939 29859TIP3 H246152 10.501 4.565 9.636 -1.4924 -1.3624 0.5614 29860TIP3 OH246153 2.927 5.655 1.904 0.1707 -0.6805 0.1516 29860TIP3 H146154 2.944 5.609 1.822 -0.5361 1.8622 -1.5174 29860TIP3 H246155 2.987 5.730 1.903 -0.7660 0.1166 1.3132 29861TIP3 OH246156 7.894 5.262 1.941 -0.1261 -0.4628 -0.0908 29861TIP3 H146157 7.828 5.328 1.963 -2.9913 -1.9029 -3.4135 29861TIP3 H246158 7.884 5.195 2.009 -1.5775 -0.2459 -0.0439 29862TIP3 OH246159 9.624 1.439 0.572 -0.2108 0.2071 0.5732 29862TIP3 H146160 9.678 1.360 0.570 -1.8524 -0.9858 0.6114 29862TIP3 H246161 9.656 1.488 0.647 2.4631 0.8455 -0.8660 29863TIP3 OH246162 3.153 9.235 12.317 -0.1318 -0.4282 0.5191 29863TIP3 H146163 3.077 9.205 12.267 0.5923 -0.5737 -0.5358 29863TIP3 H246164 3.212 9.273 12.251 1.5532 -2.0379 1.0213 29864TIP3 OH246165 2.462 4.170 3.126 -0.3122 0.5338 -0.3135 29864TIP3 H146166 2.471 4.249 3.178 0.8335 0.9012 -1.0178 29864TIP3 H246167 2.385 4.186 3.071 -2.3932 -0.4260 2.1403 29865TIP3 OH246168 2.808 11.689 11.869 0.2598 0.3192 -0.0307 29865TIP3 H146169 2.789 11.749 11.942 2.3620 0.8819 0.1407 29865TIP3 H246170 2.890 11.723 11.833 -1.0599 0.4700 -3.1446 29866TIP3 OH246171 2.051 2.104 8.814 -0.3196 0.3372 0.2207 29866TIP3 H146172 2.093 2.167 8.872 1.1852 -1.9510 1.8113 29866TIP3 H246173 1.991 2.156 8.761 2.4544 3.4069 -0.2025 29867TIP3 OH246174 5.149 4.610 3.271 -0.2056 -0.6219 0.8270 29867TIP3 H146175 5.236 4.610 3.311 0.6010 0.8159 -0.8154 29867TIP3 H246176 5.134 4.519 3.246 1.8304 -0.5643 -0.8651 29868TIP3 OH246177 2.482 11.698 10.885 -0.1040 -0.2782 -0.4593 29868TIP3 H146178 2.554 11.756 10.862 -0.4832 -0.6255 -2.7510 29868TIP3 H246179 2.523 11.627 10.934 0.8344 0.3601 -0.2957 29869TIP3 OH246180 4.300 7.919 8.876 0.3758 0.1517 -0.0224 29869TIP3 H146181 4.367 7.896 8.811 -0.2985 -1.6299 -0.1350 29869TIP3 H246182 4.327 7.873 8.955 -0.3147 0.0364 0.1477 29870TIP3 OH246183 10.180 7.079 8.999 0.4283 0.5886 0.0828 29870TIP3 H146184 10.173 7.098 8.905 0.7258 -0.2361 -0.1203 29870TIP3 H246185 10.118 7.138 9.041 -1.8536 -0.9862 -0.9026 29871TIP3 OH246186 10.387 4.092 11.392 0.3019 -0.4312 0.3332 29871TIP3 H146187 10.442 4.122 11.464 1.9177 -1.4386 -0.4301 29871TIP3 H246188 10.442 4.100 11.314 -1.8794 2.1105 -1.1355 29872TIP3 OH246189 3.877 0.539 9.674 0.2048 -0.0957 -0.2565 29872TIP3 H146190 3.845 0.624 9.706 1.7268 0.2589 0.4174 29872TIP3 H246191 3.851 0.476 9.741 0.6920 0.1521 0.1708 29873TIP3 OH246192 11.125 11.120 1.966 -0.4664 -0.1264 -0.3708 29873TIP3 H146193 11.061 11.049 1.952 -0.1727 -0.8332 1.6140 29873TIP3 H246194 11.088 11.172 2.037 1.7244 -1.3157 1.7522 29874TIP3 OH246195 5.113 1.045 1.206 0.2743 0.2938 0.2831 29874TIP3 H146196 5.029 1.015 1.239 0.1587 0.9474 0.6034 29874TIP3 H246197 5.099 1.058 1.112 0.4996 -1.2127 0.0132 29875TIP3 OH246198 1.944 8.260 1.697 0.6565 0.1208 -0.0292 29875TIP3 H146199 1.858 8.239 1.660 -0.3664 2.8462 0.5880 29875TIP3 H246200 1.930 8.340 1.747 3.3759 0.0966 0.9298 29876TIP3 OH246201 2.320 10.569 12.927 -0.0084 0.2075 0.0520 29876TIP3 H146202 2.285 10.488 12.966 0.3497 0.5223 1.0571 29876TIP3 H246203 2.266 10.584 12.850 -0.1175 -0.9637 -0.1190 29877TIP3 OH246204 1.321 2.790 3.112 -0.3898 0.1056 -0.3852 29877TIP3 H146205 1.416 2.796 3.110 -0.4127 0.6256 0.1970 29877TIP3 H246206 1.304 2.700 3.141 -0.0662 0.5561 1.3104 29878TIP3 OH246207 6.509 6.414 0.142 -0.1665 0.4788 -0.1977 29878TIP3 H146208 6.577 6.430 0.208 -1.3804 1.2540 0.9219 29878TIP3 H246209 6.555 6.371 0.070 1.1167 -0.9272 1.3802 29879TIP3 OH246210 0.700 3.678 9.854 0.0300 0.1651 0.4011 29879TIP3 H146211 0.771 3.652 9.913 0.4246 0.2074 -0.0531 29879TIP3 H246212 0.744 3.702 9.772 -0.2674 2.6280 0.9014 29880TIP3 OH246213 4.727 4.219 3.261 0.3091 -0.0452 -0.1775 29880TIP3 H146214 4.709 4.147 3.321 0.4735 0.0820 0.0262 29880TIP3 H246215 4.685 4.295 3.302 0.3323 0.0203 -0.2753 29881TIP3 OH246216 7.907 2.470 2.833 0.0641 -0.2573 -0.3685 29881TIP3 H146217 7.859 2.437 2.908 -0.5797 1.8947 0.2407 29881TIP3 H246218 7.847 2.460 2.759 -1.0254 1.5178 0.2157 29882TIP3 OH246219 6.546 1.539 10.076 0.2565 -0.4929 0.3209 29882TIP3 H146220 6.606 1.601 10.117 0.8146 -0.7790 -0.0389 29882TIP3 H246221 6.555 1.459 10.128 -0.2200 -0.3728 0.5910 29883TIP3 OH246222 7.619 10.314 0.863 0.0723 0.3865 0.0566 29883TIP3 H146223 7.712 10.323 0.843 0.2266 -0.5500 0.3193 29883TIP3 H246224 7.585 10.258 0.794 0.0631 -0.6670 0.8881 29884TIP3 OH246225 1.362 0.228 12.400 -0.0969 0.5345 0.0306 29884TIP3 H146226 1.454 0.245 12.381 -0.0011 -1.0271 -1.0771 29884TIP3 H246227 1.326 0.196 12.318 -0.6070 -2.8030 1.3905 29885TIP3 OH246228 9.514 6.065 11.019 -0.1070 -0.3333 -0.7657 29885TIP3 H146229 9.420 6.077 11.036 0.1547 0.3988 0.3312 29885TIP3 H246230 9.555 6.139 11.065 0.8930 0.3927 -2.7324 29886TIP3 OH246231 3.293 10.616 4.068 0.0881 0.2933 0.1617 29886TIP3 H146232 3.255 10.568 3.995 1.0640 0.8797 -0.7660 29886TIP3 H246233 3.284 10.558 4.143 -1.2022 -0.2005 -0.3504 29887TIP3 OH246234 6.189 7.808 1.412 0.0794 -0.2840 -0.6022 29887TIP3 H146235 6.264 7.792 1.355 -1.2050 -1.3655 -2.0655 29887TIP3 H246236 6.212 7.764 1.494 0.6239 -1.4848 -1.3676 29888TIP3 OH246237 8.124 7.213 2.068 -0.5223 -0.1751 0.3084 29888TIP3 H146238 8.164 7.143 2.016 -1.7575 -0.4879 -0.2700 29888TIP3 H246239 8.153 7.196 2.158 1.7326 0.4282 -0.2397 29889TIP3 OH246240 8.693 4.627 9.202 -0.6401 0.4612 -0.1107 29889TIP3 H146241 8.694 4.557 9.267 0.5857 0.8175 0.2769 29889TIP3 H246242 8.698 4.581 9.118 -1.9710 0.0135 0.0214 29890TIP3 OH246243 6.397 1.986 2.794 0.0505 -0.0999 -0.0292 29890TIP3 H146244 6.459 1.959 2.725 -0.2694 0.8476 -0.7068 29890TIP3 H246245 6.350 1.906 2.817 0.2788 -0.4614 -0.7973 29891TIP3 OH246246 0.227 8.095 0.864 -0.0610 0.1022 0.6069 29891TIP3 H146247 0.265 8.013 0.895 1.0841 0.3266 -0.0983 29891TIP3 H246248 0.302 8.155 0.859 -0.8064 1.0685 0.7144 29892TIP3 OH246249 1.995 5.679 10.084 0.9237 -0.4972 -0.1049 29892TIP3 H146250 2.051 5.624 10.138 2.2624 0.3443 -0.5994 29892TIP3 H246251 2.045 5.760 10.070 0.5471 -0.5846 -2.3951 29893TIP3 OH246252 8.871 10.912 9.117 -0.3957 -0.3731 -1.1098 29893TIP3 H146253 8.881 10.887 9.209 -1.5553 0.0783 -0.8338 29893TIP3 H246254 8.958 10.904 9.080 0.4243 0.8721 0.4048 29894TIP3 OH246255 0.332 2.234 9.807 0.5090 0.3603 -0.0623 29894TIP3 H146256 0.309 2.164 9.746 -2.2502 0.9904 0.1230 29894TIP3 H246257 0.261 2.233 9.872 1.6630 1.8077 1.2955 29895TIP3 OH246258 3.908 6.840 9.923 0.0065 0.0491 0.4352 29895TIP3 H146259 3.913 6.932 9.952 0.6692 -0.3298 1.5841 29895TIP3 H246260 3.993 6.803 9.945 -0.7312 -1.2069 1.3154 29896TIP3 OH246261 1.251 5.327 3.863 -0.5909 -0.8042 0.1584 29896TIP3 H146262 1.268 5.369 3.779 -1.8835 1.4458 0.9315 29896TIP3 H246263 1.334 5.287 3.888 0.0898 -0.6241 -1.6931 29897TIP3 OH246264 7.957 9.097 0.885 -0.3572 0.2858 -0.1444 29897TIP3 H146265 8.012 9.052 0.820 -0.7466 0.6833 -0.7577 29897TIP3 H246266 7.944 9.032 0.954 -1.8793 -1.0013 -1.5533 29898TIP3 OH246267 10.976 2.643 8.708 0.2159 0.2007 -0.1289 29898TIP3 H146268 11.041 2.654 8.639 -0.7848 2.0912 -0.8345 29898TIP3 H246269 10.895 2.625 8.662 -0.6815 2.4893 0.4455 29899TIP3 OH246270 6.673 6.877 11.008 -0.7412 -0.2066 0.5023 29899TIP3 H146271 6.727 6.798 11.016 0.2259 0.3368 -0.3220 29899TIP3 H246272 6.587 6.852 11.042 -0.8312 -2.0040 -0.8959 29900TIP3 OH246273 1.381 0.721 7.935 0.0775 0.2891 -0.1334 29900TIP3 H146274 1.305 0.710 7.992 0.7752 0.7517 0.9369 29900TIP3 H246275 1.450 0.669 7.977 0.6669 0.8136 -0.4238 29901TIP3 OH246276 3.175 6.817 4.435 0.2773 -0.6824 -0.2227 29901TIP3 H146277 3.123 6.745 4.399 0.0138 -0.7803 0.3363 29901TIP3 H246278 3.265 6.785 4.433 0.3761 -0.3813 -1.5157 29902TIP3 OH246279 0.030 7.635 11.227 -0.1837 -0.1319 0.1602 29902TIP3 H146280 0.090 7.707 11.247 0.2484 -0.4629 0.0685 29902TIP3 H246281 -0.052 7.678 11.203 0.1968 0.3384 -0.3084 29903TIP3 OH246282 9.017 5.213 12.769 0.5708 -0.4467 0.2588 29903TIP3 H146283 9.045 5.147 12.705 0.5882 0.5745 -0.8034 29903TIP3 H246284 8.977 5.282 12.717 1.3313 0.8013 1.2748 29904TIP3 OH246285 0.393 5.893 2.892 0.1315 -0.6565 0.3323 29904TIP3 H146286 0.407 5.975 2.939 -1.0780 -0.4578 0.3890 29904TIP3 H246287 0.419 5.825 2.953 -0.7706 -0.3715 1.0647 29905TIP3 OH246288 4.703 7.391 9.300 -0.1072 -0.9319 0.1162 29905TIP3 H146289 4.791 7.404 9.334 -0.8959 1.0140 1.6468 29905TIP3 H246290 4.662 7.329 9.360 -0.0303 -1.2425 -0.1474 29906TIP3 OH246291 0.183 1.535 2.260 0.1261 0.4874 0.0262 29906TIP3 H146292 0.120 1.606 2.272 -0.3544 0.3332 -1.3413 29906TIP3 H246293 0.178 1.515 2.166 0.1204 -1.4656 0.4092 29907TIP3 OH246294 4.960 9.088 10.830 -0.2797 0.3857 0.4283 29907TIP3 H146295 4.868 9.081 10.805 0.0931 -0.4034 -0.8120 29907TIP3 H246296 4.960 9.149 10.904 -1.6617 1.3543 -0.3233 29908TIP3 OH246297 2.456 8.495 0.769 -0.0597 -1.2690 0.4052 29908TIP3 H146298 2.491 8.570 0.817 0.4408 -1.2832 0.0657 29908TIP3 H246299 2.530 8.462 0.718 -1.0982 0.1970 -2.2516 29909TIP3 OH246300 4.817 9.274 9.757 -0.3571 0.2000 -0.4173 29909TIP3 H146301 4.807 9.304 9.666 -0.7030 0.3064 -0.3456 29909TIP3 H246302 4.837 9.354 9.806 -0.7654 0.2377 -0.3076 29910TIP3 OH246303 6.303 6.243 3.843 0.2986 -1.0199 -0.3909 29910TIP3 H146304 6.342 6.211 3.762 -0.1884 -2.1920 -0.1822 29910TIP3 H246305 6.270 6.330 3.820 -0.8302 -1.7686 -1.7984 29911TIP3 OH246306 1.141 3.445 1.134 -0.4774 -0.1722 0.7051 29911TIP3 H146307 1.056 3.406 1.111 -0.4539 -1.1066 2.1178 29911TIP3 H246308 1.120 3.537 1.154 -1.0407 -0.2243 0.3821 29912TIP3 OH246309 4.914 3.466 1.790 0.3765 -0.7810 0.1716 29912TIP3 H146310 4.924 3.434 1.700 -1.4015 -1.5827 0.2128 29912TIP3 H246311 4.825 3.442 1.814 0.3065 0.7675 1.6404 29913TIP3 OH246312 3.951 10.976 1.498 0.0260 -0.8546 -0.0627 29913TIP3 H146313 3.860 10.990 1.523 -0.2124 1.0502 -1.7117 29913TIP3 H246314 3.989 11.064 1.498 1.4161 -1.4274 -0.9800 29914TIP3 OH246315 2.643 1.043 1.595 0.1742 0.1548 -0.1528 29914TIP3 H146316 2.598 1.098 1.658 3.1483 0.9516 1.4730 29914TIP3 H246317 2.624 1.083 1.510 -3.1291 -0.3798 0.2198 29915TIP3 OH246318 6.123 4.902 0.272 -0.5410 0.2962 0.3651 29915TIP3 H146319 6.115 4.840 0.345 -1.0749 1.2099 1.1167 29915TIP3 H246320 6.034 4.933 0.257 -0.3407 0.5783 -0.2663 29916TIP3 OH246321 5.084 5.801 0.320 -0.2379 0.3811 0.1118 29916TIP3 H146322 5.068 5.878 0.373 0.1829 0.5950 -0.0653 29916TIP3 H246323 5.155 5.827 0.261 0.9321 -0.5988 1.0363 29917TIP3 OH246324 8.614 8.196 10.314 -0.5613 -0.0856 0.2187 29917TIP3 H146325 8.589 8.287 10.332 -0.0411 0.5989 -2.1577 29917TIP3 H246326 8.680 8.176 10.381 -2.0006 0.6205 1.9093 29918TIP3 OH246327 7.506 6.379 12.513 -0.2133 0.7109 0.7802 29918TIP3 H146328 7.558 6.342 12.442 0.6774 -0.1633 1.8418 29918TIP3 H246329 7.549 6.462 12.534 0.2038 0.4383 1.0249 29919TIP3 OH246330 3.739 9.983 8.222 -0.1935 0.0197 0.2439 29919TIP3 H146331 3.735 9.909 8.162 0.8960 -0.6170 0.9259 29919TIP3 H246332 3.785 10.052 8.174 1.5372 -0.8141 0.6429 29920TIP3 OH246333 11.341 11.334 12.749 0.2538 -0.6087 0.4516 29920TIP3 H146334 11.330 11.413 12.697 -0.2089 -0.6018 0.5546 29920TIP3 H246335 11.377 11.269 12.687 0.2695 -0.4321 0.2758 29921TIP3 OH246336 8.962 2.558 12.022 -0.4664 -0.5620 0.1699 29921TIP3 H146337 8.978 2.477 12.071 -2.1317 -0.2468 1.3489 29921TIP3 H246338 8.961 2.627 12.089 -0.3790 0.2322 -0.6366 29922TIP3 OH246339 4.551 6.129 0.194 0.1952 -0.1569 -0.1342 29922TIP3 H146340 4.593 6.133 0.108 1.2568 -1.2770 0.2992 29922TIP3 H246341 4.463 6.097 0.176 -0.1856 1.2854 -0.9681 29923TIP3 OH246342 0.845 7.812 8.539 -0.1390 -0.1462 -0.2961 29923TIP3 H146343 0.862 7.813 8.445 -1.2842 -0.8241 -0.5292 29923TIP3 H246344 0.767 7.867 8.549 0.9800 1.3738 0.5000 29924TIP3 OH246345 1.713 6.187 2.641 -0.3885 0.3340 0.4392 29924TIP3 H146346 1.706 6.127 2.567 -0.9813 0.6658 0.2104 29924TIP3 H246347 1.653 6.151 2.707 -1.5985 1.2443 -0.1219 29925TIP3 OH246348 5.329 2.688 3.592 0.5347 0.0560 0.7652 29925TIP3 H146349 5.324 2.743 3.514 -1.0973 -0.0654 0.7529 29925TIP3 H246350 5.369 2.607 3.563 -0.8000 -0.3020 -0.1594 29926TIP3 OH246351 3.044 10.514 1.475 0.0093 0.0596 0.1011 29926TIP3 H146352 3.092 10.595 1.458 -2.0696 1.1206 -1.0828 29926TIP3 H246353 2.992 10.534 1.553 -2.4585 0.9097 -1.6199 29927TIP3 OH246354 1.284 9.812 8.726 -0.4201 -0.1506 0.5076 29927TIP3 H146355 1.313 9.785 8.639 0.2920 0.0958 0.6555 29927TIP3 H246356 1.215 9.751 8.749 0.7801 -1.5198 0.6144 29928TIP3 OH246357 9.956 2.537 3.231 -0.1396 0.2113 -0.0130 29928TIP3 H146358 9.988 2.585 3.308 1.1483 1.1298 -1.0808 29928TIP3 H246359 10.034 2.522 3.178 -0.4815 -3.0368 0.2007 29929TIP3 OH246360 0.992 9.355 11.198 0.3003 -0.1205 -0.3607 29929TIP3 H146361 1.066 9.381 11.254 -1.3691 0.5104 1.6850 29929TIP3 H246362 0.922 9.334 11.260 -1.3802 -0.2767 -2.2278 29930TIP3 OH246363 8.485 0.514 11.034 -0.0239 0.4487 0.1028 29930TIP3 H146364 8.516 0.538 11.121 -0.0749 -0.7499 0.4625 29930TIP3 H246365 8.565 0.506 10.981 0.3702 -2.4450 0.9822 29931TIP3 OH246366 1.220 3.126 1.452 0.4314 -0.0377 0.1205 29931TIP3 H146367 1.200 3.058 1.387 1.2961 -0.8526 0.6820 29931TIP3 H246368 1.155 3.114 1.521 0.0037 0.3169 -0.2170 29932TIP3 OH246369 7.987 3.985 10.690 -0.2596 -0.0702 -0.4391 29932TIP3 H146370 7.926 4.047 10.729 0.7314 -0.7620 2.4540 29932TIP3 H246371 7.931 3.916 10.654 -1.2548 1.0494 -1.1225 29933TIP3 OH246372 0.537 6.520 9.538 0.4304 0.5229 -0.0049 29933TIP3 H146373 0.504 6.499 9.451 -0.4965 1.2372 0.1545 29933TIP3 H246374 0.626 6.552 9.524 1.3038 -1.8809 -0.4123 29934TIP3 OH246375 1.199 8.970 2.502 1.1114 -0.1493 0.5212 29934TIP3 H146376 1.209 9.004 2.590 -1.6653 -0.1734 0.9433 29934TIP3 H246377 1.121 9.015 2.467 0.2854 -2.3581 -0.7215 29935TIP3 OH246378 0.522 9.947 4.362 -0.1619 -0.2634 -0.0138 29935TIP3 H146379 0.551 9.863 4.324 0.6259 -0.0414 0.0777 29935TIP3 H246380 0.455 9.922 4.426 0.0417 -0.8250 -0.0105 29936TIP3 OH246381 10.727 8.915 4.018 0.4123 -0.2907 0.3909 29936TIP3 H146382 10.732 8.943 4.110 -0.0874 1.0328 0.0407 29936TIP3 H246383 10.808 8.950 3.979 -0.3399 0.9411 -0.1121 29937TIP3 OH246384 5.251 9.994 2.473 0.0549 0.2102 -0.2260 29937TIP3 H146385 5.278 9.915 2.426 -1.5504 0.3471 -1.4800 29937TIP3 H246386 5.332 10.034 2.502 0.9668 -1.2314 -0.6990 29938TIP3 OH246387 9.371 4.298 9.538 -0.4580 -0.3299 0.7915 29938TIP3 H146388 9.398 4.259 9.454 -0.1530 -1.7263 1.5002 29938TIP3 H246389 9.342 4.386 9.515 1.8696 0.2186 -0.4785 29939TIP3 OH246390 3.377 7.242 9.701 0.7290 0.1153 0.1931 29939TIP3 H146391 3.282 7.229 9.696 0.7684 0.3872 -2.0272 29939TIP3 H246392 3.415 7.160 9.670 1.1620 0.7478 -1.0126 29940TIP3 OH246393 1.897 1.560 11.015 0.0158 0.2946 0.3463 29940TIP3 H146394 1.902 1.471 10.978 -0.5634 0.5652 -0.4347 29940TIP3 H246395 1.804 1.571 11.037 0.0821 0.7112 0.4251 29941TIP3 OH246396 11.256 10.811 8.657 0.2114 0.1632 0.3867 29941TIP3 H146397 11.339 10.791 8.699 0.2987 0.2159 0.2413 29941TIP3 H246398 11.264 10.903 8.631 0.8318 -0.3114 -1.2608 29942TIP3 OH246399 0.553 8.722 8.545 0.1823 -0.2779 -0.1808 29942TIP3 H146400 0.488 8.653 8.540 -0.6766 0.4655 0.3722 29942TIP3 H246401 0.606 8.700 8.622 0.6857 -0.9494 -0.7055 29943TIP3 OH246402 1.914 3.681 3.143 -0.1151 0.1563 -0.0633 29943TIP3 H146403 1.849 3.742 3.179 -1.6707 -1.1485 -0.5069 29943TIP3 H246404 1.911 3.605 3.201 -1.2144 -1.1492 -1.7290 29944TIP3 OH246405 2.533 0.150 4.618 -0.2980 -0.6492 -0.6417 29944TIP3 H146406 2.499 0.237 4.638 -0.4453 -0.7528 -0.4388 29944TIP3 H246407 2.559 0.114 4.703 0.0781 -0.6732 -0.7636 29945TIP3 OH246408 6.983 9.810 12.018 -0.2839 -0.0922 0.0430 29945TIP3 H146409 7.061 9.770 11.979 -0.3930 0.9729 -1.3335 29945TIP3 H246410 6.911 9.751 11.995 -0.2427 0.1810 -0.8378 29946TIP3 OH246411 0.825 0.709 9.067 0.3971 -0.5706 0.1993 29946TIP3 H146412 0.824 0.615 9.048 1.1720 -0.4685 -0.3794 29946TIP3 H246413 0.832 0.714 9.163 1.4495 -1.1111 0.1663 29947TIP3 OH246414 7.034 9.207 10.917 -0.0933 -0.2301 -0.1110 29947TIP3 H146415 7.028 9.112 10.927 0.8576 -0.1884 0.9341 29947TIP3 H246416 7.054 9.240 11.004 -2.3167 1.1353 -0.0225 29948TIP3 OH246417 3.643 0.656 2.963 0.3674 -0.2394 -0.2984 29948TIP3 H146418 3.661 0.585 2.903 0.7599 -0.3559 -0.0443 29948TIP3 H246419 3.713 0.651 3.028 -0.4158 -0.5401 0.5453 29949TIP3 OH246420 6.860 11.761 10.344 0.5210 0.1240 -0.3767 29949TIP3 H146421 6.804 11.745 10.420 1.1537 -1.7353 -0.2633 29949TIP3 H246422 6.947 11.733 10.371 1.3811 2.1414 -0.8537 29950TIP3 OH246423 4.737 9.170 2.866 0.3800 -0.1136 -0.2984 29950TIP3 H146424 4.737 9.258 2.904 1.0196 -0.5078 0.6557 29950TIP3 H246425 4.713 9.113 2.938 1.9423 -0.9241 -0.3689 29951TIP3 OH246426 8.467 2.727 9.529 0.0762 0.0079 0.1410 29951TIP3 H146427 8.416 2.734 9.610 0.6785 -2.6086 0.8488 29951TIP3 H246428 8.556 2.709 9.558 0.7286 1.0725 -1.1224 29952TIP3 OH246429 0.877 0.626 9.327 0.0160 0.2526 -0.5520 29952TIP3 H146430 0.824 0.622 9.406 -0.5013 -0.3971 -0.9299 29952TIP3 H246431 0.916 0.539 9.319 -1.4839 -0.3196 -2.0620 29953TIP3 OH246432 11.280 6.389 4.325 0.6262 -0.5084 0.1533 29953TIP3 H146433 11.257 6.367 4.415 0.5117 0.6814 0.4282 29953TIP3 H246434 11.200 6.369 4.275 1.0804 -2.3464 0.0835 29954TIP3 OH246435 2.841 3.595 1.556 0.4366 0.1071 0.1888 29954TIP3 H146436 2.909 3.662 1.559 1.3623 -0.8579 1.5827 29954TIP3 H246437 2.888 3.512 1.555 -0.7058 -0.5816 0.7552 29955TIP3 OH246438 5.945 2.779 9.316 -0.2393 -0.0320 0.0892 29955TIP3 H146439 5.938 2.860 9.367 -0.2870 0.6776 -1.0304 29955TIP3 H246440 5.919 2.803 9.227 0.2790 -1.1568 -0.3883 29956TIP3 OH246441 1.684 3.188 3.460 -0.8707 -0.3632 -0.4480 29956TIP3 H146442 1.660 3.259 3.402 -0.7259 -0.8900 -1.1640 29956TIP3 H246443 1.779 3.194 3.469 -0.9492 0.0354 0.1607 29957TIP3 OH246444 9.968 11.296 1.191 0.2038 -0.2170 0.2201 29957TIP3 H146445 9.895 11.332 1.141 -0.1738 -0.5996 0.4821 29957TIP3 H246446 10.046 11.315 1.138 0.1331 1.6828 0.7209 29958TIP3 OH246447 10.096 10.658 12.427 0.0493 -0.4205 0.3551 29958TIP3 H146448 10.003 10.684 12.425 0.0948 -0.2659 -1.2294 29958TIP3 H246449 10.105 10.607 12.507 -1.4882 -0.7009 0.3789 29959TIP3 OH246450 1.196 10.149 3.815 -0.4627 -0.2424 -0.2397 29959TIP3 H146451 1.184 10.127 3.907 1.4166 0.2609 0.1730 29959TIP3 H246452 1.193 10.244 3.812 -0.9444 -0.2680 -0.7822 29960TIP3 OH246453 8.173 10.973 9.110 -0.8560 0.2211 0.4612 29960TIP3 H146454 8.248 10.933 9.154 -1.4756 -0.5475 0.8478 29960TIP3 H246455 8.104 10.906 9.115 -0.7333 -0.2571 -2.3970 29961TIP3 OH246456 6.381 9.461 1.057 0.0808 0.2922 0.1279 29961TIP3 H146457 6.340 9.540 1.091 1.9381 0.6503 1.7737 29961TIP3 H246458 6.318 9.391 1.074 -0.9987 1.2079 -0.0375 29962TIP3 OH246459 7.014 6.049 8.984 0.2044 -0.2581 -0.0195 29962TIP3 H146460 7.093 6.016 8.941 -0.2488 -1.0223 -0.2810 29962TIP3 H246461 7.045 6.089 9.065 0.5838 -3.4723 1.5716 29963TIP3 OH246462 6.504 1.333 11.304 0.5620 -0.6375 -0.1294 29963TIP3 H146463 6.504 1.241 11.330 -0.5893 -0.8339 -0.7338 29963TIP3 H246464 6.554 1.377 11.373 0.2565 -1.5716 0.7233 29964TIP3 OH246465 8.964 8.747 0.239 -0.9065 -0.2712 0.2086 29964TIP3 H146466 8.904 8.673 0.239 -2.0395 0.5884 1.9639 29964TIP3 H246467 8.947 8.793 0.321 -0.2978 1.9952 -0.8313 29965TIP3 OH246468 5.294 11.713 9.031 0.5931 -0.2431 0.2635 29965TIP3 H146469 5.228 11.646 9.048 0.3797 -0.0013 0.3881 29965TIP3 H246470 5.344 11.679 8.958 1.2769 -1.1140 1.1208 29966TIP3 OH246471 11.867 10.225 10.384 0.0384 0.1697 0.5336 29966TIP3 H146472 11.790 10.281 10.396 -0.9612 -0.7754 -0.9898 29966TIP3 H246473 11.878 10.219 10.289 1.8764 0.0861 0.7186 29967TIP3 OH246474 3.007 7.739 9.125 0.0351 0.4675 0.3335 29967TIP3 H146475 3.057 7.743 9.043 0.0751 0.6130 0.3656 29967TIP3 H246476 3.060 7.787 9.188 0.8095 -1.0284 0.8685 29968TIP3 OH246477 8.301 8.245 12.735 -0.3342 0.4433 0.0604 29968TIP3 H146478 8.357 8.180 12.693 2.3935 1.9668 1.0770 29968TIP3 H246479 8.269 8.203 12.814 -0.5887 -0.4156 -0.4852 29969TIP3 OH246480 10.596 1.495 9.294 -0.1976 -0.3539 -0.0222 29969TIP3 H146481 10.503 1.513 9.279 0.2330 0.4727 -1.9756 29969TIP3 H246482 10.612 1.411 9.250 -0.1143 -0.7857 0.8029 29970TIP3 OH246483 3.199 7.468 9.741 0.6152 -0.2687 -0.4386 29970TIP3 H146484 3.260 7.399 9.769 1.6782 1.2317 1.2101 29970TIP3 H246485 3.247 7.549 9.757 -2.0504 1.0466 1.6423 29971TIP3 OH246486 9.470 4.385 2.931 0.2001 0.3812 -0.3595 29971TIP3 H146487 9.450 4.430 2.849 0.3000 2.4065 0.6614 29971TIP3 H246488 9.395 4.403 2.988 1.1942 1.0805 0.7723 29972TIP3 OH246489 1.902 9.952 8.325 0.2947 -0.0269 -0.1296 29972TIP3 H146490 1.864 10.006 8.256 1.0901 1.7114 0.7241 29972TIP3 H246491 1.996 9.966 8.318 0.6002 -1.8909 -0.3111 29973TIP3 OH246492 9.739 11.208 3.801 -0.1407 0.0232 0.1393 29973TIP3 H146493 9.679 11.210 3.875 -0.5000 0.2726 -0.1531 29973TIP3 H246494 9.824 11.186 3.839 -0.0960 1.2075 0.7848 29974TIP3 OH246495 0.588 11.789 2.158 -0.0689 0.3058 -0.1012 29974TIP3 H146496 0.590 11.850 2.232 1.2602 -0.6693 0.7176 29974TIP3 H246497 0.653 11.722 2.180 -0.4962 -0.6655 -1.6102 29975TIP3 OH246498 4.300 3.496 2.144 -0.6528 0.1951 0.2228 29975TIP3 H146499 4.259 3.550 2.077 -4.6294 -1.5100 1.0378 29975TIP3 H246500 4.270 3.533 2.227 0.1966 -0.6345 0.9192 29976TIP3 OH246501 8.843 0.403 11.362 -0.3656 -0.3425 0.3032 29976TIP3 H146502 8.773 0.433 11.419 0.9250 2.7452 0.5103 29976TIP3 H246503 8.818 0.433 11.275 -0.4062 -1.3700 -0.0493 29977TIP3 OH246504 8.575 7.314 0.128 0.0236 -0.0115 0.0372 29977TIP3 H146505 8.608 7.382 0.070 0.5345 -0.0531 0.2697 29977TIP3 H246506 8.489 7.345 0.155 -0.3311 -0.1159 -0.9396 29978TIP3 OH246507 7.464 2.600 4.363 -0.0173 0.2182 -0.4369 29978TIP3 H146508 7.409 2.533 4.404 0.7779 0.1690 0.5988 29978TIP3 H246509 7.473 2.668 4.431 -2.4155 2.3960 -2.0721 29979TIP3 OH246510 5.607 9.650 9.231 -0.3492 0.1577 -0.6568 29979TIP3 H146511 5.679 9.653 9.169 1.7269 1.1855 1.6298 29979TIP3 H246512 5.588 9.557 9.242 0.3107 -0.1083 -1.6138 29980TIP3 OH246513 6.603 11.794 0.504 0.5453 0.2314 -0.3027 29980TIP3 H146514 6.625 11.776 0.595 -0.2491 1.6239 0.1873 29980TIP3 H246515 6.677 11.759 0.454 0.4486 -1.6252 0.7660 29981TIP3 OH246516 11.046 2.733 3.091 -0.0475 -0.1130 0.2531 29981TIP3 H146517 10.972 2.735 3.152 -0.6127 0.8549 -0.4336 29981TIP3 H246518 11.007 2.709 3.007 0.7356 -1.5400 0.2701 29982TIP3 OH246519 9.846 6.190 2.418 0.6606 -0.1768 -0.0220 29982TIP3 H146520 9.893 6.230 2.344 0.8997 0.5561 0.5210 29982TIP3 H246521 9.882 6.101 2.424 0.3197 -0.4083 -1.0631 29983TIP3 OH246522 8.006 1.108 9.038 0.2867 0.2411 0.4805 29983TIP3 H146523 8.035 1.199 9.044 -1.8217 0.9073 1.0617 29983TIP3 H246524 8.085 1.057 9.060 1.8553 1.8295 -1.0880 29984TIP3 OH246525 2.321 0.022 0.921 -0.1450 -0.2382 -0.1705 29984TIP3 H146526 2.235 0.031 0.963 -0.2455 -0.7360 -0.2732 29984TIP3 H246527 2.383 0.049 0.989 -0.3578 -0.2222 0.0191 29985TIP3 OH246528 2.212 3.993 2.844 0.4139 -0.4680 -0.0579 29985TIP3 H146529 2.203 4.070 2.900 2.0019 -0.1795 -0.1592 29985TIP3 H246530 2.188 3.920 2.901 1.0742 -0.0860 0.7430 29986TIP3 OH246531 3.623 3.686 3.308 0.0073 0.0896 0.3046 29986TIP3 H146532 3.552 3.656 3.366 -0.6731 -0.3392 -0.7162 29986TIP3 H246533 3.626 3.781 3.322 0.6423 -0.1253 1.8766 29987TIP3 OH246534 4.397 9.347 12.801 -0.4475 0.1454 0.0077 29987TIP3 H146535 4.464 9.407 12.770 1.4523 -1.2098 1.2837 29987TIP3 H246536 4.416 9.335 12.894 -0.9617 -2.1028 -0.1019 29988TIP3 OH246537 0.077 11.098 9.315 0.1519 0.7321 -0.1636 29988TIP3 H146538 0.070 11.056 9.230 -2.3945 1.3849 -0.3658 29988TIP3 H246539 0.078 11.026 9.378 0.8004 0.2881 -0.6752 29989TIP3 OH246540 11.170 6.706 9.957 0.3217 0.6933 -0.0431 29989TIP3 H146541 11.163 6.669 9.870 2.6550 2.1187 -0.9427 29989TIP3 H246542 11.159 6.632 10.016 -0.9371 -0.3552 -1.5401 29990TIP3 OH246543 9.058 0.932 12.867 -0.3181 -0.4983 0.2879 29990TIP3 H146544 9.043 0.861 12.806 -0.8006 -0.3962 0.2867 29990TIP3 H246545 9.032 1.011 12.820 0.8666 -0.2356 0.0352 29991TIP3 OH246546 6.430 8.110 3.347 -0.5136 -0.2538 0.3225 29991TIP3 H146547 6.503 8.166 3.375 -0.7333 -0.3468 1.0960 29991TIP3 H246548 6.352 8.160 3.371 -0.7252 -1.1831 1.6705 29992TIP3 OH246549 5.295 8.302 8.589 -0.2244 0.3860 -0.1013 29992TIP3 H146550 5.227 8.329 8.651 -0.8650 -2.3034 0.4736 29992TIP3 H246551 5.371 8.282 8.642 -0.6106 -1.4248 -0.1661 29993TIP3 OH246552 7.866 0.795 1.568 0.0925 -0.2137 -0.1575 29993TIP3 H146553 7.785 0.832 1.603 -0.5693 -0.9917 -0.8365 29993TIP3 H246554 7.904 0.746 1.642 -1.5602 -2.2842 -0.5979 29994TIP3 OH246555 6.302 6.473 2.480 -0.4434 -0.6581 0.2561 29994TIP3 H146556 6.353 6.495 2.558 1.2927 0.7493 -1.1867 29994TIP3 H246557 6.347 6.397 2.442 0.0554 0.0127 -0.5260 29995TIP3 OH246558 4.345 4.579 10.546 -0.1754 -0.0683 -0.0817 29995TIP3 H146559 4.314 4.668 10.526 0.7516 -0.3608 -3.1839 29995TIP3 H246560 4.396 4.590 10.626 -0.9490 1.9821 0.2088 29996TIP3 OH246561 7.037 3.048 12.397 0.2543 0.3963 -0.3535 29996TIP3 H146562 7.108 3.020 12.455 -0.3714 -0.1881 0.1348 29996TIP3 H246563 7.074 3.040 12.309 -0.6908 -4.7866 -0.5697 29997TIP3 OH246564 4.291 8.756 11.892 -0.7112 -0.1690 0.5077 29997TIP3 H146565 4.231 8.682 11.900 -0.6450 -0.0556 2.5086 29997TIP3 H246566 4.367 8.731 11.945 -0.0145 0.6979 -0.0575 29998TIP3 OH246567 8.705 0.212 9.868 -0.5467 -0.1969 -0.2869 29998TIP3 H146568 8.642 0.265 9.916 -1.5439 0.2182 -1.9454 29998TIP3 H246569 8.653 0.169 9.799 0.6697 -1.3572 -0.5365 29999TIP3 OH246570 9.449 2.064 0.035 0.4318 0.1306 -0.4493 29999TIP3 H146571 9.532 2.086 -0.007 0.4931 -0.7831 -0.8341 29999TIP3 H246572 9.464 1.978 0.074 -0.3511 -0.0642 -0.5626 30000TIP3 OH246573 6.676 6.195 10.697 -0.0465 -0.0618 -0.0227 30000TIP3 H146574 6.764 6.218 10.728 0.4692 -0.1901 -1.3116 30000TIP3 H246575 6.692 6.132 10.627 -1.2021 -0.3885 -0.0089 30001TIP3 OH246576 3.252 11.049 4.379 0.1721 0.0813 0.5939 30001TIP3 H146577 3.250 11.070 4.285 -1.1931 -0.0212 0.5827 30001TIP3 H246578 3.167 11.008 4.396 0.1970 0.5736 1.9826 30002TIP3 OH246579 2.782 5.584 0.525 0.1557 -0.5178 0.4274 30002TIP3 H146580 2.876 5.573 0.535 0.1863 -0.2402 0.4411 30002TIP3 H246581 2.745 5.498 0.549 0.3954 -0.5955 0.5208 30003TIP3 OH246582 3.693 2.312 9.560 0.3040 -0.7951 -0.3095 30003TIP3 H146583 3.649 2.337 9.479 0.0294 -1.1433 -0.2724 30003TIP3 H246584 3.681 2.386 9.618 -0.3560 -0.9377 -0.2545 30004TIP3 OH246585 5.651 9.879 4.055 -0.0887 -0.3655 -0.5548 30004TIP3 H146586 5.744 9.863 4.044 1.1564 3.6376 1.9905 30004TIP3 H246587 5.624 9.820 4.125 1.1683 0.0163 0.2830 30005TIP3 OH246588 4.791 5.612 12.867 -0.0877 0.0278 -0.4262 30005TIP3 H146589 4.852 5.631 12.796 1.3665 0.1224 0.8059 30005TIP3 H246590 4.830 5.653 12.944 0.3471 -3.1946 1.2324 30006TIP3 OH246591 9.233 10.127 2.138 -0.5366 0.1719 0.0520 30006TIP3 H146592 9.318 10.162 2.113 -0.7655 0.7824 0.1047 30006TIP3 H246593 9.253 10.059 2.202 0.0868 -1.6805 -1.9894 30007TIP3 OH246594 11.069 3.018 0.547 -0.2820 -0.0823 0.0372 30007TIP3 H146595 11.049 3.109 0.568 3.3743 0.9370 -0.0609 30007TIP3 H246596 11.047 2.969 0.626 -2.2169 0.8594 0.1307 30008TIP3 OH246597 3.454 8.621 8.556 0.2104 -0.1797 -0.1731 30008TIP3 H146598 3.504 8.692 8.597 0.4516 -0.5272 0.1397 30008TIP3 H246599 3.387 8.666 8.505 1.7745 0.3642 -1.8696 30009TIP3 OH246600 5.944 8.386 12.625 0.1714 -0.0144 -0.3652 30009TIP3 H146601 5.883 8.427 12.565 -0.1668 -5.2788 -4.3867 30009TIP3 H246602 6.029 8.391 12.581 0.6537 -1.0217 0.3912 30010TIP3 OH246603 2.167 8.360 4.507 0.0042 0.4950 -0.3265 30010TIP3 H146604 2.119 8.424 4.558 0.4917 0.4943 0.1440 30010TIP3 H246605 2.235 8.411 4.462 0.0689 0.3851 -0.3544 30011TIP3 OH246606 0.917 2.554 9.427 0.2503 -0.6994 0.6064 30011TIP3 H146607 1.013 2.548 9.434 0.7287 2.5242 -0.9420 30011TIP3 H246608 0.898 2.518 9.340 0.4685 0.9935 -0.1816 30012TIP3 OH246609 1.827 10.950 2.276 0.3455 -0.1268 0.5480 30012TIP3 H146610 1.788 10.890 2.339 -1.7694 -1.2931 -1.6824 30012TIP3 H246611 1.918 10.960 2.305 -0.1104 -1.7901 2.8524 30013TIP3 OH246612 0.853 0.183 12.945 -0.3926 -0.3312 -0.6040 30013TIP3 H146613 0.876 0.229 12.864 -0.4682 -0.3782 -0.6525 30013TIP3 H246614 0.885 0.094 12.933 1.8229 0.2607 0.4140 30014TIP3 OH246615 1.534 3.040 12.687 -0.2873 0.0967 -0.2122 30014TIP3 H146616 1.543 3.059 12.780 1.5844 1.4279 -0.6038 30014TIP3 H246617 1.621 3.010 12.660 -0.9909 -1.0164 -1.4052 30015TIP3 OH246618 7.980 10.932 1.392 -0.3323 -0.2000 -0.1247 30015TIP3 H146619 7.892 10.945 1.356 0.4726 0.5412 -1.9564 30015TIP3 H246620 8.008 11.019 1.420 0.3784 -0.1466 -0.9625 30016TIP3 OH246621 5.048 4.672 9.236 0.1154 0.2349 0.3412 30016TIP3 H146622 5.102 4.594 9.227 -1.4554 -0.9749 1.0476 30016TIP3 H246623 5.043 4.708 9.147 -0.3703 -1.3325 -0.2949 30017TIP3 OH246624 8.313 4.775 9.156 0.1546 0.0993 -0.2175 30017TIP3 H146625 8.369 4.831 9.102 -0.9173 -0.5539 -2.0994 30017TIP3 H246626 8.298 4.826 9.236 1.6569 1.1818 -0.5799 30018TIP3 OH246627 11.580 0.335 11.046 -0.1206 0.1994 0.2742 30018TIP3 H146628 11.579 0.257 11.103 -3.6792 1.1660 1.7794 30018TIP3 H246629 11.536 0.403 11.097 1.3978 2.7863 -1.6314 30019TIP3 OH246630 7.915 0.397 9.046 -0.1077 -0.2259 -0.0277 30019TIP3 H146631 7.941 0.487 9.062 -1.1160 0.1411 -0.3687 30019TIP3 H246632 7.968 0.370 8.971 0.3669 -0.0030 0.2196 30020TIP3 OH246633 8.737 5.966 2.510 0.2853 -0.2154 -0.3755 30020TIP3 H146634 8.705 5.888 2.556 -1.8082 0.0569 -1.2303 30020TIP3 H246635 8.760 6.027 2.580 -0.3256 -0.7581 0.3207 30021TIP3 OH246636 6.834 5.129 11.428 0.3074 -0.0224 -0.2552 30021TIP3 H146637 6.775 5.193 11.389 0.6706 1.4387 1.4797 30021TIP3 H246638 6.846 5.159 11.518 0.9244 -2.2473 0.4640 30022TIP3 OH246639 0.733 6.377 2.318 -0.8993 -0.2950 -0.1692 30022TIP3 H146640 0.801 6.361 2.384 0.0368 1.8117 -0.5415 30022TIP3 H246641 0.665 6.426 2.364 0.0876 1.8254 -0.8473 30023TIP3 OH246642 1.403 8.185 12.566 0.1963 -0.4834 -0.2449 30023TIP3 H146643 1.325 8.133 12.584 1.5286 -1.7637 2.5381 30023TIP3 H246644 1.465 8.123 12.529 0.7200 -0.1088 -0.0160 30024TIP3 OH246645 2.966 11.577 4.132 0.0644 0.1767 0.1667 30024TIP3 H146646 3.038 11.589 4.193 -0.8057 1.5686 0.9806 30024TIP3 H246647 2.983 11.493 4.090 0.9429 -0.5813 1.9709 30025TIP3 OH246648 2.667 8.506 2.956 -0.5406 0.3100 0.8030 30025TIP3 H146649 2.705 8.593 2.963 0.2511 -0.0107 0.6372 30025TIP3 H246650 2.573 8.521 2.951 -0.6141 1.0509 3.0329 30026TIP3 OH246651 0.465 8.805 2.943 -0.0761 0.0936 0.5669 30026TIP3 H146652 0.530 8.746 2.905 -0.4572 -0.1232 0.2406 30026TIP3 H246653 0.488 8.809 3.036 1.2625 1.1334 0.2306 30027TIP3 OH246654 3.883 10.362 0.810 -0.2659 0.7757 -0.0398 30027TIP3 H146655 3.821 10.325 0.873 0.2772 -0.6549 -0.3262 30027TIP3 H246656 3.868 10.312 0.729 -0.0672 1.7312 -0.6938 30028TIP3 OH246657 1.055 0.451 8.836 0.7242 -0.0743 -0.3424 30028TIP3 H146658 1.082 0.542 8.851 3.1874 -1.1295 2.4842 30028TIP3 H246659 1.136 0.402 8.831 -0.4960 -2.6167 2.1055 30029TIP3 OH246660 1.746 8.116 10.194 -0.4180 0.2312 0.0806 30029TIP3 H146661 1.794 8.182 10.244 -0.7113 1.3036 -1.0124 30029TIP3 H246662 1.754 8.036 10.246 0.4748 0.9713 1.1224 30030TIP3 OH246663 1.257 0.748 3.655 -0.4049 -0.1003 0.3953 30030TIP3 H146664 1.319 0.719 3.587 -2.2255 -1.2774 -0.8541 30030TIP3 H246665 1.293 0.712 3.736 0.8235 -0.2799 -0.1961 30031TIP3 OH246666 6.136 8.018 4.244 -0.1411 -0.1032 0.2700 30031TIP3 H146667 6.163 7.938 4.197 1.0775 0.7017 -0.4655 30031TIP3 H246668 6.213 8.042 4.295 -0.3475 0.8320 0.1493 30032TIP3 OH246669 2.914 1.353 10.543 0.6961 -0.3877 -0.3594 30032TIP3 H146670 2.881 1.410 10.474 -0.7383 -0.8947 -0.1168 30032TIP3 H246671 3.008 1.372 10.547 0.6328 0.3429 -1.7839 30033TIP3 OH246672 8.597 10.158 1.556 -0.3415 0.3133 -0.3189 30033TIP3 H146673 8.647 10.135 1.478 -0.7147 -0.7977 -0.2437 30033TIP3 H246674 8.523 10.210 1.523 -0.1613 0.3730 -0.6295 30034TIP3 OH246675 6.703 2.374 3.919 0.4588 0.1931 0.8526 30034TIP3 H146676 6.723 2.312 3.849 -1.3831 0.3901 0.0836 30034TIP3 H246677 6.778 2.434 3.921 0.6479 0.0650 -0.8389 30035TIP3 OH246678 10.923 10.662 1.797 0.1361 -0.5730 0.0993 30035TIP3 H146679 10.847 10.667 1.740 0.9590 1.5939 -0.9164 30035TIP3 H246680 10.904 10.589 1.856 -1.6447 -1.5922 -1.6177 30036TIP3 OH246681 9.932 0.385 2.448 -0.3536 0.1239 0.1167 30036TIP3 H146682 9.940 0.377 2.543 -1.4581 -1.8057 0.0995 30036TIP3 H246683 9.951 0.298 2.415 -2.7321 0.0249 -1.1988 30037TIP3 OH246684 2.288 9.954 4.386 0.1417 0.1667 0.1127 30037TIP3 H146685 2.260 10.029 4.438 2.3525 0.6523 0.7429 30037TIP3 H246686 2.307 9.991 4.300 2.7664 0.7644 0.8535 30038TIP3 OH246687 11.493 6.245 10.714 0.5107 -0.0567 0.4811 30038TIP3 H146688 11.475 6.249 10.808 2.1680 2.5875 0.7714 30038TIP3 H246689 11.587 6.227 10.709 0.4910 0.1383 -0.6863 30039TIP3 OH246690 8.407 10.737 0.538 0.7866 -0.1620 -0.4956 30039TIP3 H146691 8.500 10.725 0.557 1.0423 -0.2598 -1.7326 30039TIP3 H246692 8.381 10.656 0.496 0.1657 -0.0840 -0.2645 30040TIP3 OH246693 11.431 9.474 0.237 -0.6070 0.3069 0.3951 30040TIP3 H146694 11.391 9.420 0.305 -1.3857 1.2132 0.6898 30040TIP3 H246695 11.378 9.457 0.159 0.7049 -1.2551 -0.2050 30041TIP3 OH246696 7.725 0.830 3.720 0.3208 -0.4495 0.1189 30041TIP3 H146697 7.731 0.925 3.711 0.2260 -0.0474 3.2418 30041TIP3 H246698 7.636 0.815 3.753 0.9676 -1.3694 1.5374 30042TIP3 OH246699 0.662 3.788 10.520 0.0564 0.2443 -0.0395 30042TIP3 H146700 0.722 3.713 10.516 0.9568 0.8441 1.5472 30042TIP3 H246701 0.655 3.817 10.429 1.5046 -0.3684 -0.3771 30043TIP3 OH246702 7.272 1.628 10.836 0.2197 -0.3904 0.2110 30043TIP3 H146703 7.311 1.686 10.770 -2.0633 0.1836 -0.7193 30043TIP3 H246704 7.202 1.582 10.789 1.2102 -3.1067 1.2151 30044TIP3 OH246705 11.806 11.306 9.439 -0.2031 0.4984 0.6421 30044TIP3 H146706 11.863 11.241 9.397 0.2257 1.9740 -1.2134 30044TIP3 H246707 11.793 11.272 9.528 0.0067 -2.0889 -0.2144 30045TIP3 OH246708 10.319 4.744 11.495 -0.3993 -1.1141 -0.3481 30045TIP3 H146709 10.318 4.831 11.454 -0.7166 -0.2871 1.3108 30045TIP3 H246710 10.312 4.683 11.422 1.9432 0.1490 -1.7519 30046TIP3 OH246711 2.443 2.003 0.227 -0.1170 -0.2126 -0.2734 30046TIP3 H146712 2.392 1.926 0.249 -0.4381 -0.3984 -1.5671 30046TIP3 H246713 2.466 1.991 0.135 -0.4165 1.3659 -0.5853 30047TIP3 OH246714 3.356 6.177 0.912 0.5894 -0.2363 -0.5613 30047TIP3 H146715 3.336 6.111 0.979 0.5181 0.0715 -0.2753 30047TIP3 H246716 3.432 6.142 0.866 0.6547 -0.4398 -0.3030 30048TIP3 OH246717 5.439 5.899 3.106 -0.1410 -0.0615 0.2760 30048TIP3 H146718 5.407 5.988 3.121 -0.3800 0.6139 -3.2493 30048TIP3 H246719 5.532 5.902 3.130 -0.4620 0.7279 1.4780 30049TIP3 OH246720 11.748 4.458 9.164 -0.6909 0.2076 -1.0230 30049TIP3 H146721 11.730 4.391 9.230 0.9296 1.7816 1.1757 30049TIP3 H246722 11.673 4.454 9.105 -0.9284 -3.1191 -0.7025 30050TIP3 OH246723 2.639 2.830 9.375 0.2148 0.0781 0.4458 30050TIP3 H146724 2.703 2.885 9.330 -1.7268 1.7704 -0.4040 30050TIP3 H246725 2.617 2.878 9.455 -1.4233 0.5449 -0.2468 30051TIP3 OH246726 2.691 5.232 0.876 -0.2808 -0.0079 0.7086 30051TIP3 H146727 2.607 5.189 0.888 0.4169 -1.6185 0.1347 30051TIP3 H246728 2.728 5.239 0.964 0.0845 -1.6674 0.7090 30052TIP3 OH246729 4.540 1.256 12.351 0.6143 -0.2993 0.0713 30052TIP3 H146730 4.479 1.308 12.403 1.0158 -2.0483 2.4675 30052TIP3 H246731 4.532 1.291 12.262 -0.2866 2.6935 1.2075 30053TIP3 OH246732 1.456 11.677 9.799 0.8108 -0.3066 -0.0040 30053TIP3 H146733 1.387 11.729 9.840 1.6966 0.5913 0.3877 30053TIP3 H246734 1.481 11.613 9.865 1.4543 0.4108 0.4687 30054TIP3 OH246735 10.164 11.266 5.106 0.3343 -0.1248 -0.4686 30054TIP3 H146736 10.256 11.265 5.130 0.1418 0.0582 0.2946 30054TIP3 H246737 10.128 11.343 5.151 -0.6359 -1.3597 0.9274 30055TIP3 OH246738 4.367 10.393 1.645 0.3160 0.1435 0.0302 30055TIP3 H146739 4.403 10.427 1.727 1.2157 -3.3144 1.2359 30055TIP3 H246740 4.326 10.469 1.604 1.7819 2.5149 2.5731 30056TIP3 OH246741 0.835 7.283 0.064 -0.1856 0.5466 -0.7882 30056TIP3 H146742 0.790 7.367 0.069 -0.0727 0.6291 -1.1571 30056TIP3 H246743 0.912 7.294 0.120 -1.5217 -0.1763 1.3034 30057TIP3 OH246744 0.847 6.964 12.323 0.4608 0.4475 0.4594 30057TIP3 H146745 0.854 7.040 12.265 -1.2415 0.2547 -0.0437 30057TIP3 H246746 0.822 6.892 12.265 -3.2846 0.6406 1.5536 30058TIP3 OH246747 7.434 7.357 11.023 0.1193 -0.1993 0.3666 30058TIP3 H146748 7.400 7.272 10.995 0.1272 -0.3682 0.8587 30058TIP3 H246749 7.529 7.344 11.028 0.0189 -0.5713 1.7530 30059TIP3 OH246750 8.252 7.389 1.378 -0.4924 0.2313 -0.7630 30059TIP3 H146751 8.319 7.451 1.350 0.4404 -0.6187 -0.4629 30059TIP3 H246752 8.237 7.409 1.470 0.9673 -0.9868 -0.2303 30060TIP3 OH246753 5.419 4.520 4.765 -0.0182 -0.1249 0.0408 30060TIP3 H146754 5.455 4.467 4.836 1.0978 0.4127 -0.1058 30060TIP3 H246755 5.330 4.541 4.794 1.5771 3.5802 3.3880 30061TIP3 OH246756 9.007 4.466 3.193 -0.8021 0.7289 0.0904 30061TIP3 H146757 8.981 4.376 3.214 1.8228 -0.0616 0.2792 30061TIP3 H246758 8.926 4.508 3.166 -1.9032 -2.1646 -1.6316 30062TIP3 OH246759 7.486 5.294 8.693 0.9164 0.1003 1.0506 30062TIP3 H146760 7.450 5.305 8.605 -0.0164 -0.4343 1.3401 30062TIP3 H246761 7.567 5.344 8.693 0.3898 0.9958 0.2172 30063TIP3 OH246762 5.240 5.513 11.090 -0.0167 0.2955 -0.3317 30063TIP3 H146763 5.158 5.553 11.062 0.8065 3.1524 0.9438 30063TIP3 H246764 5.303 5.536 11.021 0.6025 1.8922 0.7025 30064TIP3 OH246765 4.092 2.721 11.900 0.2419 -0.2541 -0.4130 30064TIP3 H146766 4.159 2.685 11.841 1.1388 1.1235 -0.2943 30064TIP3 H246767 4.135 2.724 11.985 -0.2383 -0.0524 -0.1758 30065TIP3 OH246768 10.511 9.633 3.652 0.4500 -0.0206 -0.1403 30065TIP3 H146769 10.588 9.689 3.641 0.4611 -0.0936 -0.4377 30065TIP3 H246770 10.543 9.544 3.639 0.3281 -0.0571 -0.1945 30066TIP3 OH246771 4.230 8.063 2.586 -0.5285 -0.8953 0.2950 30066TIP3 H146772 4.232 8.028 2.675 -2.0404 -1.9591 -0.0302 30066TIP3 H246773 4.229 7.985 2.530 -1.1602 -0.2884 -0.5737 30067TIP3 OH246774 9.164 1.730 3.452 -0.5881 -0.2422 -0.4252 30067TIP3 H146775 9.168 1.690 3.539 3.8271 0.4390 -0.1124 30067TIP3 H246776 9.201 1.664 3.393 -0.7741 0.3968 -1.2777 30068TIP3 OH246777 4.283 9.643 10.344 0.4583 -0.4852 0.0245 30068TIP3 H146778 4.283 9.682 10.257 -1.2621 1.7978 0.9242 30068TIP3 H246779 4.191 9.624 10.361 0.5763 0.3229 1.7869 30069TIP3 OH246780 3.657 10.509 10.164 0.1682 -1.0159 0.0647 30069TIP3 H146781 3.714 10.497 10.240 0.6844 -1.2849 -0.3697 30069TIP3 H246782 3.583 10.451 10.181 -0.0604 -0.5565 0.6982 30070TIP3 OH246783 3.747 8.080 8.711 -1.0394 -0.4931 0.2654 30070TIP3 H146784 3.809 8.153 8.700 -1.8550 0.4774 1.7832 30070TIP3 H246785 3.761 8.050 8.801 -0.9635 -2.0223 -0.2289 30071TIP3 OH246786 2.971 8.315 1.756 0.1754 0.0125 -0.0205 30071TIP3 H146787 2.935 8.403 1.746 -2.4897 -0.5670 2.8466 30071TIP3 H246788 2.976 8.302 1.850 -0.6099 -3.2731 -0.3204 30072TIP3 OH246789 4.518 0.319 10.397 0.4351 0.4397 0.2503 30072TIP3 H146790 4.602 0.281 10.371 -0.7087 -2.6192 0.5585 30072TIP3 H246791 4.493 0.270 10.475 -1.8405 0.9543 -0.0973 30073TIP3 OH246792 1.033 7.558 8.259 -0.3226 1.0059 -0.0290 30073TIP3 H146793 1.001 7.531 8.173 -0.7663 1.5825 -0.0488 30073TIP3 H246794 1.022 7.653 8.260 0.5600 1.1148 0.3100 30074TIP3 OH246795 0.223 10.948 12.210 0.7472 -0.3336 -0.9655 30074TIP3 H146796 0.285 11.012 12.175 0.5759 1.0788 1.1011 30074TIP3 H246797 0.271 10.903 12.279 -0.3146 0.4291 0.3215 30075TIP3 OH246798 2.630 1.111 11.744 0.1906 -0.2908 0.0239 30075TIP3 H146799 2.563 1.143 11.804 1.0099 0.5148 0.5244 30075TIP3 H246800 2.580 1.080 11.668 -0.8700 -1.4976 1.1644 30076TIP3 OH246801 8.001 6.781 2.812 0.0554 0.1483 0.3716 30076TIP3 H146802 8.032 6.807 2.725 0.4971 -0.3803 0.3655 30076TIP3 H246803 7.951 6.701 2.797 1.0603 -0.5723 0.7286 30077TIP3 OH246804 1.071 4.749 4.132 0.2468 -0.1390 -0.2816 30077TIP3 H146805 1.139 4.720 4.072 -0.0757 -2.0386 0.1765 30077TIP3 H246806 1.117 4.790 4.205 0.6945 1.2288 -1.3063 30078TIP3 OH246807 5.321 2.926 3.754 -0.0030 -0.6505 -0.2297 30078TIP3 H146808 5.257 2.871 3.709 1.5821 -3.8750 1.0944 30078TIP3 H246809 5.398 2.924 3.697 -0.0767 0.7150 -0.4043 30079TIP3 OH246810 4.964 11.005 4.072 -0.5216 0.0188 -0.4275 30079TIP3 H146811 5.045 11.053 4.052 -1.0153 1.4125 0.7414 30079TIP3 H246812 4.993 10.921 4.106 0.3788 -0.7578 -2.8494 30080TIP3 OH246813 11.152 11.823 3.097 0.0004 0.7049 -0.4207 30080TIP3 H146814 11.201 11.899 3.066 0.4652 1.3064 1.6136 30080TIP3 H246815 11.173 11.818 3.190 -2.7018 0.1085 0.2325 30081TIP3 OH246816 8.259 10.295 0.926 0.3557 0.0679 -0.5108 30081TIP3 H146817 8.215 10.323 0.846 -0.5214 2.9016 0.8164 30081TIP3 H246818 8.352 10.298 0.905 0.1509 -3.0663 -2.4723 30082TIP3 OH246819 5.614 4.462 8.512 -0.3285 0.0930 0.1884 30082TIP3 H146820 5.627 4.367 8.510 1.9145 0.2273 2.6408 30082TIP3 H246821 5.701 4.498 8.532 -1.2297 2.6373 -0.0451 30083TIP3 OH246822 9.524 2.927 0.907 0.3903 -0.6648 0.2655 30083TIP3 H146823 9.507 2.835 0.927 -0.2904 -0.2400 1.7707 30083TIP3 H246824 9.438 2.966 0.898 0.5315 0.5172 3.1497 30084TIP3 OH246825 0.959 2.194 0.692 0.3389 -0.2289 -0.5473 30084TIP3 H146826 0.992 2.283 0.683 -1.6914 0.6758 0.5399 30084TIP3 H246827 1.013 2.155 0.761 0.1519 0.7220 0.1507 30085TIP3 OH246828 5.319 10.997 0.288 -0.1187 -0.1262 0.1354 30085TIP3 H146829 5.365 10.913 0.294 -1.2218 -0.6672 1.9992 30085TIP3 H246830 5.300 11.020 0.379 0.3081 2.2668 -0.3182 30086TIP3 OH246831 4.750 10.131 3.250 -0.2794 0.1999 -0.0615 30086TIP3 H146832 4.839 10.165 3.259 0.5155 -1.3816 -1.3799 30086TIP3 H246833 4.712 10.181 3.178 0.1294 -0.2229 -0.5766 30087TIP3 OH246834 4.190 3.149 2.174 0.1358 0.0486 -0.3118 30087TIP3 H146835 4.111 3.129 2.124 -0.1936 -1.0014 0.6042 30087TIP3 H246836 4.207 3.071 2.225 0.0426 1.3227 1.7810 30088TIP3 OH246837 10.069 1.578 9.628 -0.2477 -0.2358 -0.2789 30088TIP3 H146838 10.129 1.535 9.566 0.6820 -0.9785 1.0924 30088TIP3 H246839 9.983 1.565 9.589 0.0920 -2.5652 -0.4052 30089TIP3 OH246840 8.895 0.345 8.690 -0.3602 -0.1370 -0.3244 30089TIP3 H146841 8.837 0.394 8.631 -1.4856 -0.7514 0.2452 30089TIP3 H246842 8.958 0.304 8.631 -0.2311 0.8677 -0.9277 30090TIP3 OH246843 2.289 3.871 12.035 -0.0820 0.3874 0.6920 30090TIP3 H146844 2.385 3.875 12.036 0.1693 -0.2793 -3.5639 30090TIP3 H246845 2.269 3.779 12.052 0.2084 0.0505 -0.7181 30091TIP3 OH246846 7.216 1.215 0.812 0.9652 0.0076 -0.2133 30091TIP3 H146847 7.152 1.285 0.805 -0.9378 -1.7908 -2.8099 30091TIP3 H246848 7.178 1.153 0.874 1.0970 -0.1949 -0.3337 30092TIP3 OH246849 10.294 0.980 9.952 -0.6994 0.4056 0.2689 30092TIP3 H146850 10.256 0.892 9.952 -1.1690 0.5902 1.6814 30092TIP3 H246851 10.357 0.979 9.880 -0.1367 -1.3186 0.7561 30093TIP3 OH246852 1.390 11.345 0.174 -0.0829 -0.3205 0.2704 30093TIP3 H146853 1.421 11.434 0.193 0.5877 -0.9800 2.5565 30093TIP3 H246854 1.306 11.339 0.218 -0.6447 -0.4994 -0.8025 30094TIP3 OH246855 9.813 2.813 11.185 0.3465 -0.2403 -0.1095 30094TIP3 H146856 9.814 2.900 11.145 -0.7088 -0.0784 0.1942 30094TIP3 H246857 9.869 2.822 11.263 1.0977 -0.1268 -0.6472 30095TIP3 OH246858 3.373 3.568 1.246 -0.4499 0.0734 0.4136 30095TIP3 H146859 3.389 3.613 1.163 -2.0020 1.0334 0.6024 30095TIP3 H246860 3.297 3.512 1.229 0.3864 -1.1895 0.6794 30096TIP3 OH246861 2.946 0.503 2.610 0.8823 0.0268 0.2700 30096TIP3 H146862 2.887 0.494 2.535 1.4075 -1.9865 0.0422 30096TIP3 H246863 2.887 0.517 2.685 0.2906 0.7315 -0.3119 30097TIP3 OH246864 6.328 8.750 4.233 -0.1986 -0.4856 -0.8478 30097TIP3 H146865 6.287 8.776 4.150 -0.0982 -0.1111 -0.7815 30097TIP3 H246866 6.300 8.817 4.296 -0.3061 -0.7906 -0.5685 30098TIP3 OH246867 0.828 11.403 11.617 -0.8761 -0.3040 -0.1632 30098TIP3 H146868 0.789 11.337 11.675 -1.9625 0.6180 0.1994 30098TIP3 H246869 0.753 11.449 11.579 -0.1481 0.0951 -1.1556 30099TIP3 OH246870 1.049 0.128 0.803 -0.4256 -0.2110 -0.5693 30099TIP3 H146871 1.132 0.110 0.759 0.5358 0.9430 0.6874 30099TIP3 H246872 1.056 0.084 0.888 -0.0676 1.8558 0.5280 30100TIP3 OH246873 8.339 0.163 0.379 -0.1293 -0.6761 -0.3689 30100TIP3 H146874 8.246 0.184 0.375 0.3550 1.6093 -0.9414 30100TIP3 H246875 8.362 0.170 0.472 -0.1292 0.8279 -0.4656 30101TIP3 OH246876 3.507 9.140 9.208 -0.3878 0.4489 -0.0118 30101TIP3 H146877 3.544 9.053 9.221 0.4537 0.3421 -2.5539 30101TIP3 H246878 3.435 9.145 9.271 0.5392 -1.4548 1.2805 30102TIP3 OH246879 9.944 5.502 0.118 0.3934 -0.2194 0.0883 30102TIP3 H146880 9.985 5.432 0.169 0.1703 0.0641 0.6608 30102TIP3 H246881 9.967 5.481 0.027 -1.3546 -2.2048 0.0114 30103TIP3 OH246882 7.596 6.172 12.320 0.8102 -0.0990 -0.2147 30103TIP3 H146883 7.681 6.187 12.361 0.6219 1.6412 -0.3869 30103TIP3 H246884 7.581 6.077 12.329 2.3572 -0.2979 0.5729 30104TIP3 OH246885 8.205 3.762 2.531 0.4145 -0.2821 -0.0002 30104TIP3 H146886 8.175 3.677 2.498 1.5468 -1.0436 0.8226 30104TIP3 H246887 8.252 3.741 2.612 0.2880 1.1930 0.4892 30105TIP3 OH246888 3.662 0.692 12.469 0.0897 -0.1044 -0.4516 30105TIP3 H146889 3.699 0.746 12.399 -0.6294 2.2776 0.9046 30105TIP3 H246890 3.738 0.649 12.508 1.0480 1.8380 -0.0582 30106TIP3 OH246891 0.217 8.311 10.304 -0.0396 -0.3343 0.8331 30106TIP3 H146892 0.309 8.287 10.307 0.4556 1.1395 -1.0103 30106TIP3 H246893 0.204 8.366 10.381 0.5188 -0.7846 1.2621 30107TIP3 OH246894 8.888 8.601 10.085 -0.3472 0.0395 -0.2831 30107TIP3 H146895 8.829 8.660 10.038 -0.0454 1.1332 0.6917 30107TIP3 H246896 8.867 8.614 10.177 2.2009 1.3520 0.1977 30108TIP3 OH246897 2.629 4.311 10.842 0.1710 -0.6502 -0.1911 30108TIP3 H146898 2.649 4.351 10.757 1.3512 -1.4078 -0.2967 30108TIP3 H246899 2.599 4.384 10.896 -0.8227 -0.1985 -1.3156 30109TIP3 OH246900 6.988 9.947 9.513 -0.0853 0.0263 0.6802 30109TIP3 H146901 6.924 9.905 9.571 -0.0569 1.4328 1.7656 30109TIP3 H246902 6.937 10.008 9.460 0.3006 0.9398 1.3432 30110TIP3 OH246903 9.593 10.458 9.238 0.0846 0.3155 0.1118 30110TIP3 H146904 9.577 10.430 9.329 -1.6896 0.3913 -0.1323 30110TIP3 H246905 9.579 10.379 9.186 1.2257 0.2441 -0.1027 30111TIP3 OH246906 8.244 8.516 3.508 0.3542 0.5396 -0.0574 30111TIP3 H146907 8.210 8.427 3.518 0.1131 0.4983 -1.1613 30111TIP3 H246908 8.314 8.522 3.574 -0.2899 -0.1198 0.7086 30112TIP3 OH246909 6.968 1.489 2.558 -0.0573 0.1056 0.2935 30112TIP3 H146910 6.949 1.579 2.529 -1.5473 -0.2896 -0.0632 30112TIP3 H246911 6.968 1.438 2.477 1.5741 -0.1187 0.4078 30113TIP3 OH246912 6.473 3.772 3.374 -0.4411 0.7353 0.1042 30113TIP3 H146913 6.407 3.703 3.362 0.4246 -0.3772 1.4928 30113TIP3 H246914 6.530 3.763 3.298 -1.4522 1.2369 -0.7383 30114TIP3 OH246915 7.933 9.545 4.290 -0.7613 -0.0428 -0.1300 30114TIP3 H146916 7.917 9.527 4.382 -0.6971 2.0342 0.3448 30114TIP3 H246917 8.021 9.583 4.288 -0.6930 -0.2246 -1.0847 30115TIP3 OH246918 11.598 0.480 10.727 0.0427 0.3679 -0.5942 30115TIP3 H146919 11.693 0.478 10.717 0.3185 -0.6215 1.5631 30115TIP3 H246920 11.584 0.461 10.820 -2.2192 1.8062 -0.5689 30116TIP3 OH246921 10.323 10.495 12.892 -0.5261 -0.0653 0.2603 30116TIP3 H146922 10.252 10.454 12.942 -1.0488 -0.0617 -0.4583 30116TIP3 H246923 10.353 10.426 12.833 -0.3769 0.1273 0.1111 30117TIP3 OH246924 0.297 11.382 1.185 -0.0256 -0.0255 0.3439 30117TIP3 H146925 0.344 11.440 1.245 0.0613 0.8783 -0.5708 30117TIP3 H246926 0.205 11.390 1.210 0.2049 -1.3219 1.7365 30118TIP3 OH246927 11.651 8.874 2.724 -0.0956 0.4994 0.6560 30118TIP3 H146928 11.573 8.833 2.761 0.2617 1.3048 2.4093 30118TIP3 H246929 11.621 8.960 2.695 0.4000 1.5172 2.9118 30119TIP3 OH246930 10.036 1.299 3.270 -0.0171 -0.1624 -0.0252 30119TIP3 H146931 10.071 1.321 3.183 -0.0731 -0.7845 -0.2152 30119TIP3 H246932 10.078 1.361 3.329 1.4556 -0.9151 -0.2397 30120TIP3 OH246933 8.755 8.639 3.896 0.1104 -0.3617 -0.1493 30120TIP3 H146934 8.750 8.555 3.941 0.8206 -0.6664 -0.6278 30120TIP3 H246935 8.748 8.704 3.966 0.1960 -0.8230 0.2916 30121TIP3 OH246936 0.142 5.294 12.364 0.1664 -0.1510 0.9562 30121TIP3 H146937 0.115 5.293 12.456 -3.1694 -0.7540 0.0916 30121TIP3 H246938 0.103 5.215 12.327 3.3100 -1.1433 -0.6142 30122TIP3 OH246939 3.919 5.705 1.598 0.1260 0.2644 0.0817 30122TIP3 H146940 3.900 5.798 1.606 -0.4344 0.0942 0.9697 30122TIP3 H246941 3.994 5.700 1.539 0.2274 1.2783 0.1088 30123TIP3 OH246942 0.934 2.735 10.096 0.1988 0.0176 0.0240 30123TIP3 H146943 0.945 2.674 10.169 2.7181 1.0347 0.6148 30123TIP3 H246944 0.841 2.759 10.098 0.0453 -0.5411 2.4393 30124TIP3 OH246945 6.498 11.343 1.894 -0.2175 -0.8013 -0.1299 30124TIP3 H146946 6.524 11.312 1.980 1.5697 -1.5122 -0.8712 30124TIP3 H246947 6.407 11.314 1.884 -0.0778 -1.6867 1.0663 30125TIP3 OH246948 2.194 9.948 2.472 1.0748 0.6771 -0.2882 30125TIP3 H146949 2.224 9.876 2.527 -1.5192 -0.7452 -0.5797 30125TIP3 H246950 2.264 10.013 2.477 2.4074 -0.8082 1.9591 30126TIP3 OH246951 11.649 9.992 1.318 -0.8269 0.7380 0.8492 30126TIP3 H146952 11.707 9.991 1.394 0.2343 0.5728 0.0738 30126TIP3 H246953 11.674 9.913 1.269 1.6360 2.9559 -1.8801 30127TIP3 OH246954 6.526 3.438 2.478 0.4557 -0.3774 0.8092 30127TIP3 H146955 6.497 3.424 2.388 1.3004 1.5849 0.1856 30127TIP3 H246956 6.619 3.416 2.476 0.3279 -1.0189 1.4071 30128TIP3 OH246957 10.118 9.925 9.358 -0.3676 0.0628 0.2985 30128TIP3 H146958 10.041 9.902 9.410 -0.1129 -1.1215 0.1896 30128TIP3 H246959 10.171 9.845 9.356 1.0756 0.9681 0.7040 30129TIP3 OH246960 1.683 10.399 3.939 -0.0064 0.4871 -0.1894 30129TIP3 H146961 1.610 10.452 3.969 -0.3819 0.0542 -0.3256 30129TIP3 H246962 1.643 10.317 3.910 0.4205 0.6163 -1.1912 30130TIP3 OH246963 0.582 10.217 3.781 -0.4177 -0.1007 -0.0378 30130TIP3 H146964 0.510 10.267 3.741 -0.5873 -0.3133 0.0040 30130TIP3 H246965 0.538 10.153 3.838 -0.2142 -0.5898 -0.4291 30131TIP3 OH246966 4.002 5.466 3.449 -0.0228 -0.1470 -0.3618 30131TIP3 H146967 3.982 5.500 3.536 -0.2752 -0.0221 -0.4683 30131TIP3 H246968 4.034 5.377 3.466 -1.0728 -0.5120 -0.2080 30132TIP3 OH246969 5.913 1.359 2.599 -0.1078 -0.6619 0.0806 30132TIP3 H146970 6.008 1.351 2.610 -0.0369 0.1451 0.0622 30132TIP3 H246971 5.888 1.432 2.656 -0.5366 -0.0570 -0.8632 30133TIP3 OH246972 8.397 6.271 2.500 -0.6031 0.4160 -0.6277 30133TIP3 H146973 8.391 6.177 2.482 0.0213 0.2020 0.2313 30133TIP3 H246974 8.311 6.306 2.474 -1.2259 -0.5595 0.0467 30134TIP3 OH246975 10.394 3.131 3.348 -0.1052 0.3320 0.1322 30134TIP3 H146976 10.372 3.224 3.351 0.3952 0.4341 1.8788 30134TIP3 H246977 10.489 3.128 3.364 0.0769 -0.4305 -0.9721 30135TIP3 OH246978 0.454 11.115 3.504 0.5879 -0.1234 -0.4526 30135TIP3 H146979 0.395 11.148 3.572 -0.1784 1.3972 -1.8062 30135TIP3 H246980 0.405 11.042 3.464 -0.1877 0.7841 -1.2092 30136TIP3 OH246981 5.486 2.862 3.972 0.7654 0.5067 -0.2094 30136TIP3 H146982 5.430 2.853 3.895 -1.0589 -1.2080 1.1914 30136TIP3 H246983 5.565 2.812 3.950 0.5635 0.6000 -1.1972 30137TIP3 OH246984 8.593 2.243 12.179 0.0571 -0.4448 -0.5111 30137TIP3 H146985 8.543 2.188 12.119 -0.2304 0.7795 -1.4163 30137TIP3 H246986 8.527 2.291 12.229 0.2528 1.4476 -1.9583 30138TIP3 OH246987 2.642 7.428 9.570 -0.2152 0.5187 0.1956 30138TIP3 H146988 2.707 7.370 9.530 -0.0847 -0.2246 1.4247 30138TIP3 H246989 2.596 7.468 9.496 1.4947 0.9187 -0.7184 30139TIP3 OH246990 11.081 10.980 10.113 -0.2692 1.0889 -0.1108 30139TIP3 H146991 11.166 10.955 10.149 -0.5069 -0.0862 -0.3305 30139TIP3 H246992 11.080 10.943 10.025 -1.6310 -0.3552 0.4596 30140TIP3 OH246993 5.093 9.534 3.125 -0.0696 -0.1072 0.1385 30140TIP3 H146994 5.059 9.563 3.041 -0.1376 0.1709 0.2626 30140TIP3 H246995 5.016 9.507 3.174 -0.0255 -0.3125 0.0965 30141TIP3 OH246996 6.634 4.063 9.967 -0.4198 0.3150 0.0093 30141TIP3 H146997 6.568 4.126 9.996 -1.5927 -0.4426 -0.8794 30141TIP3 H246998 6.656 4.090 9.878 1.7959 1.5593 0.8670 30142TIP3 OH246999 5.133 9.874 4.586 -0.6555 -0.6052 0.7115 30142TIP3 H147000 5.043 9.840 4.588 -0.9103 -0.3452 -2.2211 30142TIP3 H247001 5.128 9.958 4.632 -2.0079 -0.4852 0.3932 30143TIP3 OH247002 6.000 4.371 12.185 0.2188 0.3545 0.5149 30143TIP3 H147003 5.924 4.429 12.192 -0.2858 -0.0953 -1.0425 30143TIP3 H247004 6.070 4.419 12.231 -0.7120 1.2486 1.0413 30144TIP3 OH247005 6.380 11.798 1.454 -0.1920 -0.1528 -0.1953 30144TIP3 H147006 6.296 11.763 1.423 -0.8104 1.6563 -0.6969 30144TIP3 H247007 6.429 11.816 1.374 0.4340 -0.5989 0.0807 30145TIP3 OH247008 2.194 8.115 10.108 0.1185 -0.0252 -0.1836 30145TIP3 H147009 2.139 8.108 10.030 -0.1409 -0.5411 0.0433 30145TIP3 H247010 2.237 8.030 10.115 1.3006 0.5239 -0.6129 30146TIP3 OH247011 2.149 8.637 10.465 -0.2752 -0.5719 0.1042 30146TIP3 H147012 2.207 8.691 10.412 -0.3982 0.0414 0.5837 30146TIP3 H247013 2.165 8.666 10.555 1.0587 -2.6362 0.6157 30147TIP3 OH247014 1.211 6.037 3.859 -0.0440 -0.0188 -0.1048 30147TIP3 H147015 1.189 6.057 3.767 -0.4880 1.8669 0.3641 30147TIP3 H247016 1.127 6.028 3.903 0.1538 -2.0034 -0.0433 30148TIP3 OH247017 1.933 5.488 3.649 -0.1431 0.1159 0.2705 30148TIP3 H147018 1.961 5.475 3.739 -1.1354 0.2843 0.6258 30148TIP3 H247019 1.837 5.493 3.655 -0.1493 2.1448 -0.5040 30149TIP3 OH247020 2.152 9.061 12.256 0.1778 0.3742 0.5533 30149TIP3 H147021 2.080 9.001 12.237 -0.2824 0.0649 2.9600 30149TIP3 H247022 2.140 9.085 12.347 1.5481 2.5462 0.2395 30150TIP3 OH247023 1.321 6.049 11.477 0.3740 -0.0699 0.4231 30150TIP3 H147024 1.381 6.021 11.408 1.0612 -0.4854 1.1727 30150TIP3 H247025 1.250 5.985 11.475 0.7129 -0.4507 0.5273 30151TIP3 OH247026 10.776 7.900 1.997 0.3882 0.0447 0.0494 30151TIP3 H147027 10.791 7.957 2.072 -0.7927 1.2660 -0.5855 30151TIP3 H247028 10.711 7.947 1.944 0.1479 -1.4237 -1.0319 30152TIP3 OH247029 0.539 9.746 10.108 -0.4705 -0.8149 -0.4748 30152TIP3 H147030 0.465 9.688 10.086 -2.2828 0.9810 0.5439 30152TIP3 H247031 0.531 9.760 10.202 0.6884 0.1031 -0.4960 30153TIP3 OH247032 8.089 9.691 10.718 -0.6058 -0.9792 0.7923 30153TIP3 H147033 8.179 9.720 10.731 -0.6930 -1.0148 1.5154 30153TIP3 H247034 8.080 9.681 10.624 -0.4006 0.7800 0.5579 30154TIP3 OH247035 1.762 8.609 3.080 -0.3792 -0.0055 -0.0526 30154TIP3 H147036 1.809 8.561 3.011 -0.8907 -0.5264 -0.0460 30154TIP3 H247037 1.787 8.700 3.066 1.0682 -0.3241 0.2928 30155TIP3 OH247038 0.570 2.555 10.558 0.4797 -0.0190 -0.0062 30155TIP3 H147039 0.656 2.545 10.599 0.0420 -0.6488 0.7857 30155TIP3 H247040 0.551 2.649 10.565 1.2347 0.1780 -0.4866 30156TIP3 OH247041 9.335 5.291 9.209 0.0954 0.4543 0.4301 30156TIP3 H147042 9.271 5.342 9.159 0.5596 1.7728 1.1221 30156TIP3 H247043 9.395 5.357 9.244 2.1399 -0.7726 -0.5921 30157TIP3 OH247044 0.484 11.635 3.030 0.5787 -0.3746 0.2076 30157TIP3 H147045 0.579 11.645 3.022 0.6180 -1.8116 -1.6371 30157TIP3 H247046 0.463 11.562 2.973 -1.8792 1.0077 -0.7664 30158TIP3 OH247047 5.309 4.782 8.702 -0.5400 -0.1507 0.2224 30158TIP3 H147048 5.302 4.833 8.621 1.4359 0.4146 0.3640 30158TIP3 H247049 5.302 4.691 8.673 -0.0828 0.0560 -0.5792 30159TIP3 OH247050 10.087 1.626 1.934 0.4096 0.2038 0.8373 30159TIP3 H147051 10.175 1.664 1.935 1.1249 -1.4159 1.7120 30159TIP3 H247052 10.065 1.612 2.026 -0.8261 0.6692 0.6374 30160TIP3 OH247053 9.416 5.340 3.719 0.4536 0.3381 -0.7009 30160TIP3 H147054 9.474 5.344 3.795 1.7076 -0.0376 -1.5863 30160TIP3 H247055 9.336 5.383 3.747 0.4578 -0.7437 1.1825 30161TIP3 OH247056 10.593 7.541 11.397 0.2259 0.3062 -0.9305 30161TIP3 H147057 10.584 7.631 11.427 0.6134 0.5236 -1.4405 30161TIP3 H247058 10.601 7.548 11.302 2.7291 -0.0194 -0.8356 30162TIP3 OH247059 4.849 3.903 12.665 -0.1043 0.3940 0.5393 30162TIP3 H147060 4.892 3.901 12.750 0.1934 -1.0607 0.3730 30162TIP3 H247061 4.906 3.958 12.611 0.5073 0.0955 0.8689 30163TIP3 OH247062 4.114 0.509 9.988 -0.2244 -0.3004 -0.3793 30163TIP3 H147063 4.041 0.552 10.031 -0.0815 3.4508 -3.3356 30163TIP3 H247064 4.075 0.434 9.943 -1.4952 -0.5409 1.0555 30164TIP3 OH247065 10.201 2.604 0.119 0.0243 0.1220 -0.3135 30164TIP3 H147066 10.187 2.635 0.030 -0.4902 0.7843 -0.0095 30164TIP3 H247067 10.125 2.549 0.138 -1.3798 2.2698 0.6971 30165TIP3 OH247068 4.852 7.025 10.152 -0.0666 0.3237 0.1826 30165TIP3 H147069 4.805 6.986 10.079 -2.0494 1.0892 0.9617 30165TIP3 H247070 4.873 6.951 10.210 0.6919 -0.1635 -0.6980 30166TIP3 OH247071 4.156 3.481 11.847 -0.0555 0.0937 -0.2946 30166TIP3 H147072 4.173 3.521 11.932 -0.4458 -0.5309 0.0850 30166TIP3 H247073 4.092 3.540 11.805 -0.2678 0.1219 0.0634 30167TIP3 OH247074 6.154 10.664 11.503 -0.5261 0.5679 -0.0520 30167TIP3 H147075 6.067 10.674 11.541 0.8749 -0.4310 3.9139 30167TIP3 H247076 6.157 10.573 11.472 -0.7473 0.4410 0.2976 30168TIP3 OH247077 11.386 6.899 11.501 -0.2947 -0.4053 0.2590 30168TIP3 H147078 11.435 6.975 11.469 -1.7588 -0.0527 -1.2694 30168TIP3 H247079 11.358 6.925 11.589 -1.1415 1.0412 -0.3993 30169TIP3 OH247080 0.790 2.487 1.890 -0.2047 0.6539 -0.3712 30169TIP3 H147081 0.812 2.559 1.949 0.9694 -0.3629 0.4960 30169TIP3 H247082 0.695 2.488 1.885 -0.2418 1.7474 0.2777 30170TIP3 OH247083 4.157 6.341 9.325 0.1239 0.0032 0.3646 30170TIP3 H147084 4.249 6.363 9.307 0.2280 -0.0786 0.7662 30170TIP3 H247085 4.160 6.250 9.354 -0.3603 -0.7079 -1.6940 30171TIP3 OH247086 6.830 8.312 4.269 0.0456 0.2879 -0.1638 30171TIP3 H147087 6.753 8.272 4.228 0.2223 -2.1487 1.6674 30171TIP3 H247088 6.796 8.358 4.346 0.3621 -0.4142 0.4003 30172TIP3 OH247089 9.687 0.256 1.571 -0.1770 0.2759 0.2987 30172TIP3 H147090 9.678 0.342 1.613 2.2215 -0.1554 1.8768 30172TIP3 H247091 9.773 0.258 1.530 -1.5606 -0.1424 -2.9013 30173TIP3 OH247092 8.749 4.544 8.954 0.0943 0.0778 -0.0655 30173TIP3 H147093 8.696 4.468 8.928 0.7037 -0.6328 0.7178 30173TIP3 H247094 8.708 4.618 8.909 -0.8035 -0.6403 -0.4658 30174TIP3 OH247095 2.804 3.123 9.551 -0.6610 -0.2084 -0.3961 30174TIP3 H147096 2.885 3.150 9.595 -1.6186 0.0413 1.2825 30174TIP3 H247097 2.830 3.048 9.498 0.0811 -2.4233 2.7964 30175TIP3 OH247098 9.443 9.224 10.567 -0.0116 0.0072 -0.3707 30175TIP3 H147099 9.529 9.241 10.529 -0.4378 -0.6257 -1.6919 30175TIP3 H247100 9.400 9.310 10.567 0.2534 0.1449 -0.6920 30176TIP3 OH247101 7.436 10.447 4.131 -0.0363 -0.2407 0.2820 30176TIP3 H147102 7.419 10.535 4.095 0.7826 -0.4752 -0.7117 30176TIP3 H247103 7.350 10.416 4.158 -0.4146 0.6647 0.1671 30177TIP3 OH247104 5.395 10.514 3.802 0.4321 -0.2580 -0.1892 30177TIP3 H147105 5.467 10.474 3.851 0.6389 -1.0816 -1.1194 30177TIP3 H247106 5.361 10.442 3.748 0.1509 0.5870 -1.1599 30178TIP3 OH247107 11.551 8.271 4.202 0.3488 -0.1716 -0.3657 30178TIP3 H147108 11.538 8.301 4.112 -0.2338 1.3014 0.1908 30178TIP3 H247109 11.640 8.298 4.224 -0.5108 2.2320 0.4829 30179TIP3 OH247110 9.009 0.909 9.592 0.1164 -0.2380 0.0661 30179TIP3 H147111 9.067 0.894 9.517 -3.1113 1.9810 -3.2258 30179TIP3 H247112 8.957 0.829 9.597 -1.0120 0.3340 -1.5536 30180TIP3 OH247113 5.763 4.788 2.979 0.1513 0.1864 0.1676 30180TIP3 H147114 5.802 4.869 2.944 0.1755 -0.2352 -0.7841 30180TIP3 H247115 5.817 4.718 2.943 -0.3927 -0.3110 0.3142 30181TIP3 OH247116 0.172 1.738 9.810 -0.0401 0.0053 0.1694 30181TIP3 H147117 0.216 1.823 9.819 -0.1702 0.1858 -0.7630 30181TIP3 H247118 0.146 1.715 9.899 2.6260 -0.4986 0.8962 30182TIP3 OH247119 10.425 10.651 2.605 -0.0835 -0.0341 0.0585 30182TIP3 H147120 10.462 10.715 2.665 1.3700 -0.8040 0.0355 30182TIP3 H247121 10.450 10.566 2.642 -1.0977 -0.5769 -0.4470 30183TIP3 OH247122 9.566 5.382 10.390 -0.5239 0.1772 -0.3295 30183TIP3 H147123 9.634 5.329 10.431 -0.9560 -0.2814 -0.1859 30183TIP3 H247124 9.487 5.362 10.440 -1.2324 -0.9812 -1.8082 30184TIP3 OH247125 2.509 -0.011 2.239 0.0835 0.3942 -0.4850 30184TIP3 H147126 2.521 0.033 2.155 1.2259 0.9076 -0.0844 30184TIP3 H247127 2.474 0.057 2.296 -1.5471 -0.1889 -0.7515 30185TIP3 OH247128 3.720 6.916 0.011 -0.5175 0.1773 0.2963 30185TIP3 H147129 3.687 6.929 0.100 -1.2584 1.8103 -0.1653 30185TIP3 H247130 3.815 6.918 0.021 -0.5816 -0.2482 1.1169 30186TIP3 OH247131 6.263 2.256 10.905 -0.0534 -0.1525 -0.3145 30186TIP3 H147132 6.188 2.224 10.854 -1.1277 1.0729 0.4117 30186TIP3 H247133 6.278 2.344 10.872 0.9235 -0.3051 -0.2839 30187TIP3 OH247134 0.258 0.676 2.276 0.5895 -0.3335 -0.5399 30187TIP3 H147135 0.263 0.691 2.181 0.0464 1.4828 -0.3193 30187TIP3 H247136 0.238 0.762 2.313 2.3809 -0.6559 1.3821 30188TIP3 OH247137 6.247 6.891 12.779 0.2067 0.1933 0.2017 30188TIP3 H147138 6.152 6.897 12.791 0.2035 -0.5359 0.5909 30188TIP3 H247139 6.259 6.817 12.720 0.5411 0.2020 0.2573 30189TIP3 OH247140 11.701 11.124 3.797 0.1919 0.8093 -0.2332 30189TIP3 H147141 11.729 11.038 3.765 0.1776 0.9044 -0.5075 30189TIP3 H247142 11.605 11.120 3.794 0.1930 1.1495 -1.1209 30190TIP3 OH247143 5.124 3.645 3.906 0.6050 0.0282 0.9587 30190TIP3 H147144 5.153 3.554 3.918 2.9309 0.5352 -0.1518 30190TIP3 H247145 5.180 3.695 3.965 -0.8504 0.7544 1.7616 30191TIP3 OH247146 4.591 9.271 4.786 -0.0762 0.2426 0.1926 30191TIP3 H147147 4.679 9.286 4.821 -0.4059 -0.7878 1.5629 30191TIP3 H247148 4.598 9.188 4.738 -0.0091 0.8316 -0.8429 30192TIP3 OH247149 6.130 5.893 12.561 0.4931 0.1312 0.6629 30192TIP3 H147150 6.216 5.858 12.580 -0.0472 -0.6959 1.6365 30192TIP3 H247151 6.144 5.988 12.553 1.1667 0.2547 2.8111 30193TIP3 OH247152 5.833 8.444 4.390 -0.5156 0.3425 -0.4948 30193TIP3 H147153 5.861 8.426 4.300 0.2101 0.1414 -0.2416 30193TIP3 H247154 5.868 8.532 4.409 1.6916 -0.6644 0.4672 30194TIP3 OH247155 8.287 0.524 1.456 0.0621 0.1690 0.5631 30194TIP3 H147156 8.358 0.549 1.397 1.1247 -1.2636 1.1810 30194TIP3 H247157 8.309 0.564 1.540 -0.1108 0.1219 0.6321 30195TIP3 OH247158 6.251 1.534 11.561 0.8125 0.0458 0.4242 30195TIP3 H147159 6.178 1.574 11.609 2.0290 1.6412 1.0344 30195TIP3 H247160 6.300 1.487 11.628 -0.5452 -2.5463 -0.2682 30196TIP3 OH247161 4.527 6.239 10.396 0.0622 -0.0250 0.2761 30196TIP3 H147162 4.574 6.272 10.319 -0.2104 -1.7325 -0.6681 30196TIP3 H247163 4.435 6.259 10.378 0.1763 1.4448 1.1636 30197TIP3 OH247164 3.950 0.889 10.478 0.3662 -0.0336 0.0995 30197TIP3 H147165 3.959 0.977 10.442 1.7716 -0.7755 -1.5468 30197TIP3 H247166 3.974 0.898 10.570 1.1458 1.2020 -0.1951 30198TIP3 OH247167 4.562 4.871 8.843 -0.0197 -0.2260 0.8292 30198TIP3 H147168 4.552 4.831 8.757 0.4976 1.6298 -0.1575 30198TIP3 H247169 4.640 4.831 8.880 0.7815 0.2112 -0.3399 30199TIP3 OH247170 5.985 9.675 13.005 0.4221 0.2326 -0.0662 30199TIP3 H147171 5.898 9.684 13.043 0.5118 2.2477 -0.2196 30199TIP3 H247172 5.978 9.599 12.946 -0.6938 -0.7384 1.2622 30200TIP3 OH247173 10.815 11.420 3.448 -0.1589 -0.7875 -0.0484 30200TIP3 H147174 10.854 11.347 3.497 2.1467 1.2232 1.3323 30200TIP3 H247175 10.721 11.413 3.466 0.3582 -1.4706 2.9018 30201TIP3 OH247176 8.428 11.414 5.349 0.0545 0.5293 -0.2559 30201TIP3 H147177 8.451 11.507 5.347 0.1711 0.5061 -0.0184 30201TIP3 H247178 8.475 11.379 5.425 1.4459 -0.1002 -1.3615 30202TIP3 OH247179 3.657 9.002 3.466 -0.7037 -0.7360 0.0241 30202TIP3 H147180 3.573 9.028 3.428 -0.4284 -0.9262 -0.7534 30202TIP3 H247181 3.711 8.979 3.390 0.5915 0.9237 0.3671 30203TIP3 OH247182 1.182 5.691 0.825 -0.1634 -0.2242 -0.4140 30203TIP3 H147183 1.202 5.784 0.813 4.6163 -0.6891 1.6486 30203TIP3 H247184 1.227 5.648 0.753 -0.6494 -1.0421 -0.2333 30204TIP3 OH247185 10.526 5.615 3.664 -0.5907 0.5446 -0.2583 30204TIP3 H147186 10.557 5.584 3.749 -0.8355 1.5930 0.2267 30204TIP3 H247187 10.606 5.636 3.615 -0.4146 -0.9194 -0.6430 30205TIP3 OH247188 5.846 2.664 11.973 0.4787 0.0438 0.3895 30205TIP3 H147189 5.782 2.659 11.903 1.7577 -0.9099 -0.7586 30205TIP3 H247190 5.833 2.751 12.012 -1.7394 -0.2776 0.4673 30206TIP3 OH247191 8.363 10.179 4.598 0.3605 -0.0727 -0.1586 30206TIP3 H147192 8.358 10.086 4.621 0.9805 -0.1468 -0.3095 30206TIP3 H247193 8.444 10.209 4.639 0.2387 0.3674 -0.2380 30207TIP3 OH247194 8.812 9.308 2.738 -0.4755 0.1404 0.6283 30207TIP3 H147195 8.865 9.292 2.816 -1.3142 -0.4995 1.0808 30207TIP3 H247196 8.724 9.280 2.762 -1.1981 1.8427 0.1314 30208TIP3 OH247197 0.487 10.022 1.560 0.4453 0.4600 0.2985 30208TIP3 H147198 0.488 9.930 1.588 0.6763 0.1759 -0.5940 30208TIP3 H247199 0.563 10.030 1.503 -0.7865 0.6193 -1.4112 30209TIP3 OH247200 0.727 8.720 4.220 0.3829 0.1299 0.3767 30209TIP3 H147201 0.674 8.675 4.285 -1.6202 -1.1307 -1.9916 30209TIP3 H247202 0.695 8.810 4.220 -0.3749 -0.1363 0.3807 30210TIP3 OH247203 8.074 0.537 8.795 -0.2918 0.8526 -0.0546 30210TIP3 H147204 8.045 0.465 8.739 -0.6404 0.3843 0.7260 30210TIP3 H247205 8.075 0.613 8.736 0.9103 0.0756 -1.1185 30211TIP3 OH247206 10.648 4.119 1.196 -0.3771 -0.4171 0.4007 30211TIP3 H147207 10.608 4.092 1.113 -1.6431 0.5166 0.6735 30211TIP3 H247208 10.635 4.044 1.254 0.9773 -1.2830 -0.3533 30212TIP3 OH247209 9.162 5.679 9.071 -0.3280 -0.1208 -0.1537 30212TIP3 H147210 9.198 5.591 9.062 2.3727 0.9067 -0.1758 30212TIP3 H247211 9.169 5.699 9.164 2.1749 1.2071 -0.5487 30213TIP3 OH247212 4.455 8.508 2.318 0.1135 -0.4457 0.1349 30213TIP3 H147213 4.404 8.589 2.321 -0.1085 -0.5500 -0.6858 30213TIP3 H247214 4.398 8.443 2.358 0.9732 0.1343 2.4559 30214TIP3 OH247215 7.484 0.623 1.182 0.2941 -0.5945 0.3330 30214TIP3 H147216 7.542 0.625 1.258 0.0440 -2.7084 0.6437 30214TIP3 H247217 7.541 0.645 1.108 0.7954 0.3555 0.9815 30215TIP3 OH247218 10.794 9.340 11.819 0.7122 0.1784 0.0348 30215TIP3 H147219 10.721 9.386 11.861 -0.8707 -2.7402 0.7656 30215TIP3 H247220 10.868 9.400 11.826 -1.4795 3.1175 -0.3569 30216TIP3 OH247221 1.187 2.627 11.879 -0.4364 -0.0686 0.3855 30216TIP3 H147222 1.145 2.713 11.870 1.2848 0.9212 1.1789 30216TIP3 H247223 1.273 2.647 11.916 0.1787 -2.1185 0.1683 30217TIP3 OH247224 6.290 9.351 3.211 0.0284 -0.2387 -0.3002 30217TIP3 H147225 6.257 9.382 3.296 0.6240 2.2977 -0.8966 30217TIP3 H247226 6.328 9.265 3.230 1.3665 0.7939 2.3494 30218TIP3 OH247227 0.608 11.066 4.672 0.2269 0.0673 -0.9152 30218TIP3 H147228 0.629 10.989 4.621 0.9439 2.3156 -4.3435 30218TIP3 H247229 0.685 11.123 4.661 -0.2609 1.3080 1.4982 30219TIP3 OH247230 8.931 6.457 10.346 0.1978 -0.1521 0.2624 30219TIP3 H147231 8.942 6.399 10.421 -0.3144 -0.3317 0.2013 30219TIP3 H247232 8.957 6.405 10.270 -3.8415 -1.7082 -0.3039 30220TIP3 OH247233 6.250 8.461 0.065 -0.6802 0.2264 -0.0348 30220TIP3 H147234 6.182 8.450 0.132 -0.8216 -0.5513 -0.2970 30220TIP3 H247235 6.207 8.513 -0.004 -1.1012 -0.4858 -0.3191 30221TIP3 OH247236 8.398 5.417 11.106 0.1491 -0.2658 0.1933 30221TIP3 H147237 8.340 5.367 11.048 -0.8793 0.5633 0.4737 30221TIP3 H247238 8.471 5.358 11.123 0.6633 -0.4299 -2.1912 30222TIP3 OH247239 0.289 7.175 11.844 0.3315 -0.1189 0.3024 30222TIP3 H147240 0.357 7.221 11.893 -0.5017 -0.4710 1.9001 30222TIP3 H247241 0.236 7.245 11.806 1.4919 0.1548 -0.8531 30223TIP3 OH247242 11.257 8.130 5.013 0.2997 -0.0336 -0.0075 30223TIP3 H147243 11.290 8.201 4.959 0.5362 0.2791 0.5436 30223TIP3 H247244 11.328 8.066 5.016 0.2359 -0.1143 -0.1722 30224TIP3 OH247245 2.076 5.118 9.341 -0.4586 0.3329 -0.2149 30224TIP3 H147246 2.092 5.023 9.336 0.7841 0.3338 2.1454 30224TIP3 H247247 2.044 5.141 9.254 0.0631 -2.0940 -1.1563 30225TIP3 OH247248 2.466 9.149 12.215 0.2386 0.1621 -0.2606 30225TIP3 H147249 2.382 9.193 12.204 -0.2111 -0.5891 0.0377 30225TIP3 H247250 2.445 9.056 12.207 1.4831 0.0134 -2.9848 30226TIP3 OH247251 8.879 3.019 1.298 0.2520 -0.2316 -0.0398 30226TIP3 H147252 8.931 2.943 1.325 -1.2634 -0.9773 0.9602 30226TIP3 H247253 8.808 2.982 1.245 -0.7971 0.3991 0.8767 30227TIP3 OH247254 5.420 2.995 12.437 -0.2524 -0.9800 -0.1073 30227TIP3 H147255 5.423 3.057 12.510 0.1932 -2.8811 1.5766 30227TIP3 H247256 5.331 2.959 12.438 0.1104 -1.8971 0.3012 30228TIP3 OH247257 4.681 9.284 8.079 -0.0139 -0.0524 0.1980 30228TIP3 H147258 4.656 9.241 8.161 -0.8236 1.3653 0.7290 30228TIP3 H247259 4.754 9.232 8.046 -2.1730 -3.0431 -0.2591 30229TIP3 OH247260 8.352 6.779 1.134 -0.2929 -0.0768 0.2804 30229TIP3 H147261 8.344 6.824 1.218 2.0560 0.8506 0.0977 30229TIP3 H247262 8.296 6.702 1.142 -0.1522 -0.0064 2.6947 30230TIP3 OH247263 11.537 9.329 9.525 -0.0912 0.7787 0.3366 30230TIP3 H147264 11.455 9.282 9.512 0.7161 -0.1534 -2.1243 30230TIP3 H247265 11.598 9.262 9.558 -0.7071 1.9184 4.2015 30231TIP3 OH247266 0.602 6.559 1.521 0.3708 0.0703 0.0489 30231TIP3 H147267 0.683 6.544 1.569 -1.0988 0.9945 3.0351 30231TIP3 H247268 0.554 6.476 1.527 0.1036 0.2452 0.3406 30232TIP3 OH247269 10.990 3.484 8.307 -0.4262 0.4992 -0.2756 30232TIP3 H147270 11.032 3.530 8.380 -1.2878 1.2477 -0.2468 30232TIP3 H247271 11.056 3.420 8.279 1.5710 2.8971 -1.4736 30233TIP3 OH247272 7.099 8.179 11.613 -0.6087 0.8266 -0.0592 30233TIP3 H147273 7.086 8.140 11.700 -0.8924 -0.6493 -0.7348 30233TIP3 H247274 7.015 8.219 11.592 -0.6525 0.8577 0.1672 30234TIP3 OH247275 7.865 9.508 9.722 -0.1036 0.5093 -0.4747 30234TIP3 H147276 7.891 9.461 9.643 1.1007 -2.7437 1.6300 30234TIP3 H247277 7.772 9.490 9.731 -0.2069 0.7413 -1.0324 30235TIP3 OH247278 3.197 10.661 3.419 0.2047 -0.1512 0.0727 30235TIP3 H147279 3.248 10.713 3.482 -1.6527 -0.2984 1.8172 30235TIP3 H247280 3.262 10.609 3.373 1.6600 -0.3022 2.1431 30236TIP3 OH247281 4.122 11.374 10.412 -0.6042 0.5173 0.5160 30236TIP3 H147282 4.175 11.306 10.454 -0.3587 -0.3824 -1.1933 30236TIP3 H247283 4.041 11.330 10.388 0.4015 0.1477 -2.5860 30237TIP3 OH247284 9.413 11.756 8.927 0.0261 -0.0805 -0.4944 30237TIP3 H147285 9.366 11.701 8.864 2.1937 -1.0027 -1.4135 30237TIP3 H247286 9.431 11.698 9.001 -2.4929 0.9973 1.1082 30238TIP3 OH247287 7.602 8.303 9.816 0.1483 -0.8463 -0.6631 30238TIP3 H147288 7.587 8.271 9.905 2.8635 -2.4932 -0.6839 30238TIP3 H247289 7.567 8.234 9.760 -0.7894 -0.1965 -0.9108 30239TIP3 OH247290 7.134 1.279 3.606 0.7702 -0.9123 -0.0812 30239TIP3 H147291 7.152 1.370 3.629 0.8575 -0.9099 -0.1593 30239TIP3 H247292 7.059 1.284 3.547 0.1415 -0.9649 0.6967 30240TIP3 OH247293 10.836 0.608 10.878 -0.2421 -0.3408 -0.4943 30240TIP3 H147294 10.812 0.699 10.863 -0.1255 0.1644 1.9377 30240TIP3 H247295 10.759 0.569 10.920 0.2316 -0.9454 -0.1672 30241TIP3 OH247296 7.693 4.255 11.103 -0.0271 0.3428 -0.0896 30241TIP3 H147297 7.750 4.299 11.039 -0.4628 1.1753 0.0814 30241TIP3 H247298 7.649 4.326 11.149 0.7520 -0.2093 1.5864 30242TIP3 OH247299 3.803 2.674 9.501 0.7608 0.1228 0.3688 30242TIP3 H147300 3.775 2.599 9.554 -0.0993 0.8601 1.0024 30242TIP3 H247301 3.875 2.641 9.448 1.3451 -0.7771 1.6618 30243TIP3 OH247302 6.681 1.414 8.074 0.0499 0.2465 -0.6158 30243TIP3 H147303 6.694 1.421 8.168 0.7825 -0.9903 -0.6007 30243TIP3 H247304 6.765 1.439 8.036 -1.2399 4.3656 -1.1861 30244TIP3 OH247305 4.272 9.331 0.424 0.4694 -0.5172 0.8631 30244TIP3 H147306 4.362 9.362 0.411 0.4261 -0.7895 -0.2343 30244TIP3 H247307 4.279 9.236 0.422 -0.0530 -0.5618 -1.1910 30245TIP3 OH247308 6.684 5.531 0.181 -0.1685 -0.1728 -0.3200 30245TIP3 H147309 6.754 5.595 0.172 1.0809 -1.4412 -0.0481 30245TIP3 H247310 6.619 5.557 0.117 1.4159 -0.0117 -1.9630 30246TIP3 OH247311 6.572 3.899 12.716 0.1051 0.1129 0.9215 30246TIP3 H147312 6.582 3.946 12.799 -0.1619 0.9216 0.5041 30246TIP3 H247313 6.479 3.908 12.695 0.4350 1.2027 -0.1972 30247TIP3 OH247314 11.869 3.161 8.651 -0.0598 0.1031 -0.5508 30247TIP3 H147315 11.931 3.090 8.639 1.2211 0.8812 1.1164 30247TIP3 H247316 11.852 3.193 8.562 0.3804 -1.3906 -1.1971 30248TIP3 OH247317 11.057 10.405 3.962 0.0199 0.0827 -0.1865 30248TIP3 H147318 10.994 10.478 3.963 1.1945 1.1209 0.0494 30248TIP3 H247319 11.128 10.434 4.019 0.7822 -1.0057 -0.5609 30249TIP3 OH247320 9.124 6.276 11.607 -0.2049 0.2061 -0.1526 30249TIP3 H147321 9.110 6.182 11.619 0.7043 0.2265 1.2426 30249TIP3 H247322 9.217 6.290 11.626 0.0774 1.1676 -1.9443 30250TIP3 OH247323 0.983 2.324 2.732 -0.0791 -0.1627 0.1144 30250TIP3 H147324 1.077 2.332 2.714 0.3677 -0.4879 2.0668 30250TIP3 H247325 0.956 2.414 2.752 -0.4385 0.0957 -1.4015 30251TIP3 OH247326 9.478 3.490 0.668 0.4056 0.0460 0.3337 30251TIP3 H147327 9.446 3.400 0.667 -2.2586 0.8052 2.8866 30251TIP3 H247328 9.493 3.509 0.761 1.9879 1.9285 -0.2276 30252TIP3 OH247329 9.987 0.485 2.994 -0.5157 0.1966 0.0212 30252TIP3 H147330 9.989 0.550 3.064 -1.8081 0.8398 -0.5078 30252TIP3 H247331 10.011 0.403 3.037 1.6797 1.0471 0.5992 30253TIP3 OH247332 0.616 9.334 0.826 0.2349 -0.6838 0.1302 30253TIP3 H147333 0.628 9.416 0.778 1.4755 -0.7463 0.2823 30253TIP3 H247334 0.571 9.359 0.906 -1.7834 -0.5669 -0.9777 30254TIP3 OH247335 3.112 8.412 0.840 0.1665 -0.0188 0.7995 30254TIP3 H147336 3.193 8.412 0.891 -0.3506 -1.2577 1.6869 30254TIP3 H247337 3.062 8.339 0.876 -0.8893 0.0504 -0.4638 30255TIP3 OH247338 10.912 1.045 12.000 -0.0576 0.2331 -0.2536 30255TIP3 H147339 10.985 1.104 12.018 0.2885 -0.2621 -0.0256 30255TIP3 H247340 10.952 0.966 11.965 -0.4269 -0.2909 0.4803 30256TIP3 OH247341 1.443 6.889 9.924 0.2774 -0.5913 0.3277 30256TIP3 H147342 1.426 6.879 10.018 -1.1192 1.7347 0.4084 30256TIP3 H247343 1.531 6.855 9.912 0.8733 -0.0577 2.6726 30257TIP3 OH247344 0.277 4.359 10.612 -0.0767 -0.3161 0.1239 30257TIP3 H147345 0.323 4.280 10.581 0.1750 -0.8607 1.8113 30257TIP3 H247346 0.346 4.422 10.628 -0.2864 0.3215 -1.3164 30258TIP3 OH247347 11.445 11.401 0.948 0.2114 0.0900 0.3149 30258TIP3 H147348 11.434 11.445 1.032 -0.6454 -0.3514 0.4430 30258TIP3 H247349 11.424 11.468 0.883 -1.2731 -0.1659 0.5138 30259TIP3 OH247350 3.770 1.578 3.481 0.4575 -0.3601 -1.0660 30259TIP3 H147351 3.814 1.556 3.399 1.8656 -0.5253 -0.2891 30259TIP3 H247352 3.803 1.514 3.544 1.4466 1.3636 0.2588 30260TIP3 OH247353 5.013 5.407 9.222 -0.3605 -0.0928 0.0863 30260TIP3 H147354 4.945 5.416 9.155 -0.5000 -1.1198 0.0609 30260TIP3 H247355 5.005 5.316 9.251 1.8210 -0.6399 -0.8187 30261TIP3 OH247356 1.347 0.910 0.012 -0.0100 -0.7130 0.4150 30261TIP3 H147357 1.336 0.970 -0.062 1.7721 -0.4177 0.3343 30261TIP3 H247358 1.388 0.964 0.080 -0.5065 -1.2839 1.1793 30262TIP3 OH247359 11.616 6.930 8.900 0.3443 0.2442 -0.0831 30262TIP3 H147360 11.677 6.874 8.852 0.7360 1.9527 -1.6972 30262TIP3 H247361 11.530 6.900 8.873 0.5477 1.4516 -2.3663 30263TIP3 OH247362 11.387 1.924 3.790 -0.2248 -0.3081 -0.7515 30263TIP3 H147363 11.302 1.918 3.746 -1.1736 3.6391 0.1504 30263TIP3 H247364 11.374 1.880 3.874 -2.1280 1.8112 0.1685 30264TIP3 OH247365 6.745 8.235 2.274 -0.4566 -0.2462 -0.1506 30264TIP3 H147366 6.700 8.301 2.327 -1.0960 -0.9869 0.2418 30264TIP3 H247367 6.708 8.152 2.302 1.8361 -0.9996 0.8870 30265TIP3 OH247368 9.950 3.473 2.828 0.3962 -0.0754 -0.1587 30265TIP3 H147369 9.913 3.396 2.785 -1.7864 0.5663 0.4466 30265TIP3 H247370 10.040 3.449 2.847 0.2930 -1.7923 -1.6046 30266TIP3 OH247371 3.548 7.373 12.166 -1.1229 0.1660 -0.0360 30266TIP3 H147372 3.642 7.368 12.151 -1.1545 -1.0039 0.1077 30266TIP3 H247373 3.510 7.310 12.105 -1.6510 -0.8280 1.2679 30267TIP3 OH247374 11.170 3.134 10.084 0.3034 -0.6385 -0.1399 30267TIP3 H147375 11.143 3.180 10.005 -0.4786 0.5276 0.7608 30267TIP3 H247376 11.257 3.100 10.064 0.2639 -0.0446 -1.3684 30268TIP3 OH247377 0.985 7.066 1.118 -0.6101 -0.8189 -0.3685 30268TIP3 H147378 1.051 7.046 1.052 -0.7638 -0.3378 -0.6778 30268TIP3 H247379 0.925 7.126 1.074 0.2731 0.9767 0.7209 30269TIP3 OH247380 8.179 6.422 3.002 0.2042 -0.4492 0.1160 30269TIP3 H147381 8.219 6.377 2.928 1.5360 -1.0590 1.1521 30269TIP3 H247382 8.178 6.515 2.977 -3.0149 -0.9428 -2.2552 30270TIP3 OH247383 10.102 4.568 12.563 -0.2478 0.3277 -0.2455 30270TIP3 H147384 10.082 4.474 12.570 -0.3692 0.0961 -2.7211 30270TIP3 H247385 10.170 4.572 12.495 -0.2060 2.0419 -0.1238 30271TIP3 OH247386 4.041 9.425 12.888 0.0725 -0.2063 0.3955 30271TIP3 H147387 4.068 9.508 12.847 -2.4689 0.7846 0.5132 30271TIP3 H247388 4.056 9.359 12.821 -0.0588 0.7412 -0.5995 30272TIP3 OH247389 0.404 7.058 9.152 -0.5408 -0.0158 -0.2636 30272TIP3 H147390 0.320 7.015 9.166 0.9489 -2.9112 0.4203 30272TIP3 H247391 0.420 7.050 9.058 0.0773 -1.8087 -0.0408 30273TIP3 OH247392 5.153 5.565 2.974 -0.6757 0.0832 -0.3395 30273TIP3 H147393 5.220 5.533 3.034 1.0622 -0.9189 -2.6647 30273TIP3 H247394 5.190 5.646 2.938 -2.1104 1.1924 0.5747 30274TIP3 OH247395 5.772 0.075 11.814 -0.2234 0.7409 -0.0479 30274TIP3 H147396 5.720 0.081 11.734 -0.2632 0.3629 -0.0525 30274TIP3 H247397 5.709 0.050 11.882 -0.4036 2.1371 0.3321 30275TIP3 OH247398 1.250 1.400 3.641 0.2231 0.1721 -0.7175 30275TIP3 H147399 1.184 1.428 3.578 -0.7737 1.2445 0.7321 30275TIP3 H247400 1.268 1.478 3.694 0.4405 -0.8680 0.8120 30276TIP3 OH247401 11.512 11.303 11.489 0.0780 0.6272 0.5399 30276TIP3 H147402 11.435 11.269 11.444 -0.2146 0.0612 1.4394 30276TIP3 H247403 11.550 11.226 11.532 0.7630 1.0201 0.6568 30277TIP3 OH247404 7.304 1.786 2.690 -0.2848 0.2754 -0.1959 30277TIP3 H147405 7.363 1.741 2.629 1.3164 0.2858 1.2852 30277TIP3 H247406 7.342 1.873 2.700 -1.8444 1.0850 -0.9262 30278TIP3 OH247407 3.760 4.200 1.392 -0.4090 -0.1230 -0.0992 30278TIP3 H147408 3.786 4.108 1.382 1.9033 0.3631 0.6710 30278TIP3 H247409 3.789 4.241 1.310 1.2185 0.4002 0.6981 30279TIP3 OH247410 4.789 0.224 8.516 -0.0927 -0.4014 -0.4699 30279TIP3 H147411 4.849 0.150 8.519 -0.2487 -0.6302 -1.9083 30279TIP3 H247412 4.795 0.256 8.425 0.0964 1.4588 0.1492 30280TIP3 OH247413 3.601 10.869 10.883 0.2573 0.5934 0.1421 30280TIP3 H147414 3.682 10.906 10.919 0.7796 -0.4395 0.0472 30280TIP3 H247415 3.610 10.775 10.895 -1.0354 0.4776 0.3328 30281TIP3 OH247416 5.965 10.925 2.088 0.2764 0.0236 -0.8422 30281TIP3 H147417 5.884 10.880 2.109 -0.8802 1.1414 -2.6391 30281TIP3 H247418 5.960 11.007 2.138 0.3903 0.0102 -0.8081 30282TIP3 OH247419 3.638 9.401 12.620 -0.4317 -0.6816 0.1064 30282TIP3 H147420 3.588 9.476 12.651 1.1199 0.6766 -0.5440 30282TIP3 H247421 3.726 9.435 12.605 -0.0138 -2.3074 -1.4967 30283TIP3 OH247422 7.363 1.992 11.000 0.4520 0.0282 -0.1339 30283TIP3 H147423 7.404 1.975 11.085 0.9825 0.1600 -0.3637 30283TIP3 H247424 7.423 2.051 10.956 -0.5016 1.0751 -0.0582 30284TIP3 OH247425 4.781 2.010 10.754 0.2038 -0.4658 -0.2982 30284TIP3 H147426 4.856 2.004 10.813 -0.7282 -0.9632 0.8808 30284TIP3 H247427 4.735 2.089 10.781 1.5011 1.1989 -2.5536 30285TIP3 OH247428 3.096 8.883 4.612 0.0746 -0.0230 0.2112 30285TIP3 H147429 3.160 8.945 4.648 -0.1339 0.5118 -0.3108 30285TIP3 H247430 3.017 8.936 4.598 0.2015 -0.1572 -1.1658 30286TIP3 OH247431 1.979 4.120 11.601 -0.5248 -0.2980 0.6709 30286TIP3 H147432 2.018 4.091 11.519 -0.6610 -2.3609 1.2677 30286TIP3 H247433 1.895 4.159 11.575 -0.7336 -1.2514 -0.1604 30287TIP3 OH247434 7.357 0.709 10.767 -0.1844 -0.9300 0.3594 30287TIP3 H147435 7.395 0.636 10.718 0.3981 -1.0616 0.9953 30287TIP3 H247436 7.432 0.760 10.798 -0.5810 -0.0144 -0.1240 30288TIP3 OH247437 2.530 0.292 10.810 0.2853 0.6567 -0.8815 30288TIP3 H147438 2.439 0.261 10.804 0.2427 0.3489 0.7529 30288TIP3 H247439 2.522 0.381 10.843 0.5713 0.1739 0.6036 30289TIP3 OH247440 6.529 2.815 2.022 -0.2984 -0.3105 0.2354 30289TIP3 H147441 6.620 2.794 2.001 -0.4921 -0.0201 -0.9587 30289TIP3 H247442 6.480 2.784 1.946 -0.9691 1.3612 -0.0475 30290TIP3 OH247443 4.165 1.072 10.199 0.2054 -0.1282 -0.0334 30290TIP3 H147444 4.193 1.079 10.290 -0.5436 0.1714 0.1791 30290TIP3 H247445 4.180 0.980 10.176 2.7271 0.3239 -0.4000 30291TIP3 OH247446 10.204 9.373 11.271 0.3146 -0.3528 -0.3083 30291TIP3 H147447 10.158 9.329 11.343 0.7963 0.1812 0.3331 30291TIP3 H247448 10.258 9.304 11.232 -0.6970 -0.8907 -0.8134 30292TIP3 OH247449 5.477 0.997 10.727 0.0630 -0.1005 -0.1483 30292TIP3 H147450 5.549 0.943 10.758 0.9851 1.3309 0.2985 30292TIP3 H247451 5.398 0.946 10.747 0.8350 -0.8068 1.1994 30293TIP3 OH247452 6.839 0.896 12.670 0.1455 -0.1483 0.3100 30293TIP3 H147453 6.869 0.922 12.757 2.7705 -1.4152 -0.0948 30293TIP3 H247454 6.842 0.801 12.671 -3.8593 -0.4495 0.0470 30294TIP3 OH247455 6.655 1.906 0.051 -0.0891 0.2881 0.3496 30294TIP3 H147456 6.717 1.916 0.123 1.5432 2.6071 -1.2301 30294TIP3 H247457 6.705 1.862 -0.018 -0.8900 0.1763 -0.1712 30295TIP3 OH247458 6.762 10.120 3.500 0.1144 0.4204 -0.3729 30295TIP3 H147459 6.831 10.144 3.438 0.5106 0.0156 -0.0970 30295TIP3 H247460 6.687 10.098 3.445 0.3970 0.2685 -0.7024 30296TIP3 OH247461 7.616 0.734 10.853 -0.5562 -0.0119 -0.4826 30296TIP3 H147462 7.639 0.796 10.784 0.7338 -0.9052 -0.8938 30296TIP3 H247463 7.619 0.785 10.934 3.4045 -0.0492 -0.4279 30297TIP3 OH247464 9.823 2.704 9.737 -0.0519 0.1998 0.1413 30297TIP3 H147465 9.869 2.786 9.755 -1.3568 0.8985 0.3877 30297TIP3 H247466 9.803 2.669 9.824 -2.6235 1.4465 0.1381 30298TIP3 OH247467 11.775 2.869 1.189 -0.0084 -0.0037 -0.4143 30298TIP3 H147468 11.688 2.868 1.148 -0.2665 -0.8690 0.1399 30298TIP3 H247469 11.787 2.960 1.217 -0.4199 0.2836 -1.1525 30299TIP3 OH247470 9.974 3.771 4.262 -0.1053 -0.4090 0.5317 30299TIP3 H147471 10.039 3.842 4.260 -0.5064 -0.0563 -0.5348 30299TIP3 H247472 10.020 3.696 4.223 -0.5630 0.0621 -0.9835 30300TIP3 OH247473 10.359 8.542 0.068 0.9342 0.1018 -0.3838 30300TIP3 H147474 10.440 8.566 0.023 0.3437 0.1967 -1.4220 30300TIP3 H247475 10.382 8.542 0.161 2.4052 -0.9562 -0.7162 30301TIP3 OH247476 2.057 10.339 8.934 0.1483 -0.5914 0.5472 30301TIP3 H147477 2.055 10.403 9.005 0.1662 -0.7699 0.7112 30301TIP3 H247478 2.097 10.385 8.860 1.4627 -0.8422 1.0852 30302TIP3 OH247479 10.242 1.239 4.215 -0.3129 0.4407 -0.8281 30302TIP3 H147480 10.286 1.256 4.298 0.6056 -0.8758 -1.0048 30302TIP3 H247481 10.158 1.283 4.223 -0.8099 -0.7711 1.3530 30303TIP3 OH247482 10.116 7.554 3.638 0.3802 -0.6628 0.0676 30303TIP3 H147483 10.197 7.504 3.645 -0.5991 -2.3621 -0.1581 30303TIP3 H247484 10.068 7.534 3.718 0.1402 0.2902 0.1770 30304TIP3 OH247485 10.590 8.340 0.305 0.0579 0.1324 0.4348 30304TIP3 H147486 10.525 8.274 0.280 -1.3597 1.0240 1.6148 30304TIP3 H247487 10.645 8.350 0.227 1.2631 -3.4327 0.6325 30305TIP3 OH247488 9.043 5.512 10.050 0.0017 -0.3645 -0.2912 30305TIP3 H147489 9.071 5.421 10.059 -1.4167 -0.9894 -1.5872 30305TIP3 H247490 8.958 5.506 10.005 -1.6950 1.4221 2.3517 30306TIP3 OH247491 7.755 6.967 12.983 0.1020 -0.5838 -0.0061 30306TIP3 H147492 7.795 6.905 12.922 2.2540 0.1781 0.5553 30306TIP3 H247493 7.816 6.972 13.056 -0.4403 1.5430 0.3699 30307TIP3 OH247494 9.218 3.078 2.111 0.5594 0.4456 0.0427 30307TIP3 H147495 9.123 3.085 2.104 0.2599 -3.2998 -2.6541 30307TIP3 H247496 9.251 3.136 2.042 0.1538 0.6442 0.0115 30308TIP3 OH247497 9.141 0.868 11.691 0.6046 0.0925 -0.7176 30308TIP3 H147498 9.139 0.963 11.691 1.5393 0.1345 0.2992 30308TIP3 H247499 9.061 0.842 11.736 2.1094 0.5299 2.4222 30309TIP3 OH247500 9.172 3.617 1.847 -0.3937 -0.3267 -0.3304 30309TIP3 H147501 9.253 3.649 1.806 -0.8819 -0.6290 -1.5756 30309TIP3 H247502 9.160 3.530 1.811 -2.9030 0.8543 -2.6695 30310TIP3 OH247503 5.311 6.744 9.141 -0.0369 0.2228 0.8139 30310TIP3 H147504 5.255 6.822 9.142 1.1251 1.0809 0.8814 30310TIP3 H247505 5.258 6.676 9.099 0.0185 1.8839 -2.1584 30311TIP3 OH247506 6.207 8.883 12.020 0.4282 -0.0010 -0.2323 30311TIP3 H147507 6.124 8.899 11.976 0.3310 0.6789 0.1869 30311TIP3 H247508 6.184 8.866 12.112 0.7718 0.5751 -0.0297 30312TIP3 OH247509 8.982 1.772 2.215 -0.0473 -0.1660 -0.5339 30312TIP3 H147510 8.928 1.850 2.226 -0.4583 -0.6608 1.3570 30312TIP3 H247511 9.059 1.789 2.269 0.9841 -0.1103 -1.9928 30313TIP3 OH247512 10.539 8.077 3.692 0.2130 -0.9782 0.3694 30313TIP3 H147513 10.598 8.071 3.768 0.4136 0.2879 0.3292 30313TIP3 H247514 10.575 8.148 3.639 -0.8756 -0.7394 -0.0821 30314TIP3 OH247515 2.309 10.494 4.465 0.2509 -1.3293 -0.1908 30314TIP3 H147516 2.376 10.539 4.413 -1.8057 1.1490 -0.9396 30314TIP3 H247517 2.339 10.500 4.555 -0.0413 2.0799 -0.1981 30315TIP3 OH247518 2.385 7.758 2.279 0.1591 0.8627 -0.1310 30315TIP3 H147519 2.305 7.750 2.333 0.0826 -0.8461 -0.4577 30315TIP3 H247520 2.380 7.847 2.243 -1.7161 0.7204 -0.3212 30316TIP3 OH247521 6.707 10.997 9.668 -0.1654 -0.5792 0.2094 30316TIP3 H147522 6.733 11.077 9.622 1.5484 -0.6221 1.0130 30316TIP3 H247523 6.669 11.028 9.751 1.4053 -0.5724 0.9617 30317TIP3 OH247524 11.863 4.065 8.876 -0.2644 -0.4665 -0.1961 30317TIP3 H147525 11.908 4.069 8.791 0.1216 0.7960 0.0403 30317TIP3 H247526 11.892 3.983 8.915 -0.7598 -1.2709 -1.4369 30318TIP3 OH247527 11.812 9.668 8.597 0.2678 -0.4088 -0.5089 30318TIP3 H147528 11.884 9.659 8.534 0.5976 -1.9341 0.0481 30318TIP3 H247529 11.742 9.613 8.561 -0.7419 1.2139 -1.1493 30319TIP3 OH247530 4.269 8.651 10.748 0.9021 -0.2285 -0.1729 30319TIP3 H147531 4.288 8.743 10.769 -0.2374 0.0385 -0.2624 30319TIP3 H247532 4.175 8.649 10.732 1.0959 -1.1789 -1.3534 30320TIP3 OH247533 7.702 1.289 0.896 0.7276 0.4029 0.3240 30320TIP3 H147534 7.681 1.202 0.930 -0.4085 0.7658 0.6004 30320TIP3 H247535 7.726 1.340 0.974 1.3871 0.3558 0.1638 30321TIP3 OH247536 1.849 5.815 1.781 0.7960 -0.2113 0.3825 30321TIP3 H147537 1.763 5.790 1.814 0.5194 -0.3336 -0.4130 30321TIP3 H247538 1.831 5.886 1.719 1.3420 0.3022 0.8013 30322TIP3 OH247539 7.996 10.060 12.842 -0.2312 -0.2146 0.3488 30322TIP3 H147540 8.082 10.024 12.821 -0.7396 -0.7628 -0.8515 30322TIP3 H247541 7.941 9.984 12.860 -0.8929 0.0283 -0.5707 30323TIP3 OH247542 11.058 11.078 11.618 0.2418 0.3441 0.2300 30323TIP3 H147543 11.147 11.047 11.639 0.9455 3.2334 2.0141 30323TIP3 H247544 11.070 11.130 11.538 -0.9042 -3.3798 -2.6520 30324TIP3 OH247545 7.796 11.360 11.962 1.0173 0.1280 0.7667 30324TIP3 H147546 7.821 11.441 12.005 -0.0850 -0.4844 2.6894 30324TIP3 H247547 7.721 11.384 11.908 1.2656 0.5623 0.6152 30325TIP3 OH247548 8.767 9.334 1.633 -0.2279 0.1121 -0.1897 30325TIP3 H147549 8.846 9.375 1.667 -0.4123 -0.2493 0.6905 30325TIP3 H247550 8.799 9.263 1.577 0.0941 -0.9138 1.2405 30326TIP3 OH247551 4.572 10.259 1.834 -0.4268 0.1699 -0.3681 30326TIP3 H147552 4.508 10.262 1.763 -1.0143 0.2955 0.1676 30326TIP3 H247553 4.630 10.186 1.810 0.5957 1.4393 -1.9987 30327TIP3 OH247554 11.391 5.269 3.343 0.2826 -0.3441 0.2213 30327TIP3 H147555 11.363 5.307 3.260 1.8023 0.7521 0.1579 30327TIP3 H247556 11.329 5.302 3.407 0.1119 0.2144 -0.2295 30328TIP3 OH247557 9.644 6.978 1.893 -0.0609 -0.1031 0.1266 30328TIP3 H147558 9.607 6.934 1.969 -1.8198 -1.3368 -1.3548 30328TIP3 H247559 9.679 6.907 1.838 0.3982 0.6812 -0.6259 30329TIP3 OH247560 9.659 0.965 11.909 0.2430 -0.0631 -0.6322 30329TIP3 H147561 9.575 0.925 11.887 0.2514 -0.6352 0.3201 30329TIP3 H247562 9.689 0.917 11.986 -0.1587 2.2701 1.1272 30330TIP3 OH247563 5.188 7.717 3.123 -0.3458 -0.0375 0.0106 30330TIP3 H147564 5.165 7.809 3.115 -1.3854 -0.2492 0.3408 30330TIP3 H247565 5.182 7.698 3.217 1.0732 -0.1565 0.0974 30331TIP3 OH247566 6.811 4.262 9.076 0.2156 0.2302 0.3553 30331TIP3 H147567 6.785 4.184 9.125 -0.2724 -0.2513 -0.6465 30331TIP3 H247568 6.797 4.239 8.984 -0.5917 1.7327 0.0713 30332TIP3 OH247569 2.349 8.243 11.581 -0.1939 0.2506 0.3980 30332TIP3 H147570 2.301 8.195 11.514 -1.6796 2.3291 -0.1035 30332TIP3 H247571 2.416 8.181 11.611 1.0462 -0.5532 -3.5011 30333TIP3 OH247572 2.084 0.230 11.507 -0.8616 0.2028 -0.6774 30333TIP3 H147573 2.112 0.141 11.529 -0.4970 0.3326 -0.6104 30333TIP3 H247574 2.164 0.282 11.509 -1.1896 0.6992 0.1187 30334TIP3 OH247575 10.080 11.175 11.508 0.1247 0.8953 0.0815 30334TIP3 H147576 10.046 11.207 11.425 -0.9227 -0.9631 -0.2560 30334TIP3 H247577 10.098 11.255 11.558 1.2617 2.0782 -2.0586 30335TIP3 OH247578 11.579 9.901 2.631 0.0735 -0.3649 0.0696 30335TIP3 H147579 11.663 9.892 2.675 0.1161 -0.0229 0.0674 30335TIP3 H247580 11.594 9.869 2.542 0.2478 -0.1483 0.0205 30336TIP3 OH247581 0.893 8.274 10.306 0.3818 -0.1534 0.0816 30336TIP3 H147582 0.880 8.194 10.255 -0.6987 0.7646 -1.1367 30336TIP3 H247583 0.827 8.270 10.375 2.1732 -1.6452 1.8333 30337TIP3 OH247584 3.813 8.276 1.921 0.5681 0.5727 -0.2107 30337TIP3 H147585 3.738 8.295 1.977 0.7682 -0.0303 0.2757 30337TIP3 H247586 3.805 8.183 1.900 0.7441 0.6882 -0.8234 30338TIP3 OH247587 6.406 11.350 0.995 -0.4855 -0.3245 0.4113 30338TIP3 H147588 6.369 11.375 1.079 -0.9930 0.3684 0.0022 30338TIP3 H247589 6.388 11.425 0.938 -0.2516 -0.8208 -0.3373 30339TIP3 OH247590 7.415 6.128 2.604 0.7698 0.1248 -1.1907 30339TIP3 H147591 7.337 6.165 2.563 -0.0784 0.6587 0.7783 30339TIP3 H247592 7.433 6.048 2.555 -1.2954 -0.2540 -1.3971 30340TIP3 OH247593 8.195 5.722 8.331 0.1832 0.4724 -0.0205 30340TIP3 H147594 8.121 5.662 8.331 0.8642 -0.4025 -0.8102 30340TIP3 H247595 8.158 5.807 8.306 -0.8679 0.5057 1.5559 30341TIP3 OH247596 5.783 3.323 8.494 -0.8050 0.5754 0.6991 30341TIP3 H147597 5.857 3.380 8.474 -0.0339 -0.3504 0.8857 30341TIP3 H247598 5.706 3.377 8.476 -0.1058 1.1107 -0.7946 30342TIP3 OH247599 10.376 10.623 12.416 -0.6105 -0.2642 -0.2652 30342TIP3 H147600 10.399 10.629 12.508 -2.3875 -1.9898 0.3577 30342TIP3 H247601 10.281 10.636 12.414 -1.0081 -2.6958 -1.5037 30343TIP3 OH247602 2.949 0.351 3.628 0.1667 0.5695 0.4083 30343TIP3 H147603 2.862 0.326 3.658 0.2585 -0.1742 0.0699 30343TIP3 H247604 2.934 0.402 3.548 0.0762 -0.3327 -0.1616 30344TIP3 OH247605 5.896 11.742 4.358 0.5406 0.2751 0.2745 30344TIP3 H147606 5.923 11.782 4.440 -0.0368 1.0167 0.1141 30344TIP3 H247607 5.818 11.792 4.331 0.2339 -0.4836 -0.2998 30345TIP3 OH247608 9.212 11.519 3.456 -0.5120 -0.1038 0.7972 30345TIP3 H147609 9.155 11.546 3.384 -2.4142 1.1668 2.6688 30345TIP3 H247610 9.160 11.455 3.505 0.2727 -0.0634 1.7170 30346TIP3 OH247611 7.483 9.821 2.821 0.3780 0.1587 -0.0666 30346TIP3 H147612 7.510 9.760 2.890 0.4014 -0.3891 -0.5482 30346TIP3 H247613 7.504 9.908 2.856 0.2638 -0.0996 0.6655 30347TIP3 OH247614 4.042 10.605 2.778 -0.3051 -0.3298 -0.8559 30347TIP3 H147615 4.128 10.605 2.735 0.5646 -2.3933 0.7033 30347TIP3 H247616 4.003 10.689 2.754 2.9206 1.5465 -0.1806 30348TIP3 OH247617 4.355 7.833 12.666 0.4237 -0.0779 -0.6381 30348TIP3 H147618 4.316 7.848 12.580 0.2769 0.4804 -0.4800 30348TIP3 H247619 4.421 7.902 12.675 -1.2098 1.3957 0.6753 30349TIP3 OH247620 11.401 4.176 1.301 -0.0031 0.4766 0.1311 30349TIP3 H147621 11.483 4.224 1.316 1.5922 -1.9990 -0.2138 30349TIP3 H247622 11.417 4.126 1.221 -1.3223 -1.1834 0.8587 30350TIP3 OH247623 3.699 0.324 3.625 0.6527 0.0099 0.3403 30350TIP3 H147624 3.682 0.250 3.566 -0.6987 1.6430 -1.4343 30350TIP3 H247625 3.775 0.368 3.588 1.2163 -0.2488 1.1695 30351TIP3 OH247626 9.839 3.648 9.607 -0.2668 0.3064 -0.5351 30351TIP3 H147627 9.796 3.722 9.649 -1.5660 -0.7381 0.0544 30351TIP3 H247628 9.842 3.671 9.514 -0.2010 1.3009 -0.2975 30352TIP3 OH247629 0.385 7.308 10.404 -0.4240 -0.0216 0.5845 30352TIP3 H147630 0.309 7.365 10.415 -0.4394 0.1802 -0.4248 30352TIP3 H247631 0.369 7.264 10.321 -0.7085 -1.9913 1.6343 30353TIP3 OH247632 9.187 4.454 11.229 0.2581 -0.6136 -0.0132 30353TIP3 H147633 9.164 4.382 11.287 0.7944 -0.0999 0.8526 30353TIP3 H247634 9.269 4.428 11.188 0.2840 -0.6291 0.0497 30354TIP3 OH247635 5.216 11.239 8.194 -1.1385 0.3275 -0.1723 30354TIP3 H147636 5.194 11.272 8.107 0.7250 2.1531 -0.0262 30354TIP3 H247637 5.250 11.316 8.241 0.0629 -1.0891 1.4086 30355TIP3 OH247638 5.354 3.159 1.976 -0.3540 -0.3129 0.1344 30355TIP3 H147639 5.270 3.152 2.020 0.8395 -0.1263 2.6131 30355TIP3 H247640 5.386 3.247 1.998 -0.1200 0.2029 -2.0143 30356TIP3 OH247641 9.104 0.986 10.848 -0.0761 0.0447 -0.4082 30356TIP3 H147642 9.049 1.056 10.814 0.6864 0.0863 -1.6664 30356TIP3 H247643 9.184 1.030 10.878 0.7458 -0.3101 -1.9509 30357TIP3 OH247644 3.955 1.025 11.758 0.2836 0.0229 0.6632 30357TIP3 H147645 3.877 0.994 11.711 -0.4239 1.8499 0.5750 30357TIP3 H247646 4.002 1.079 11.695 0.5609 0.5833 1.3299 30358TIP3 OH247647 10.535 2.375 4.101 0.2596 0.0513 -0.5542 30358TIP3 H147648 10.571 2.459 4.072 1.6109 0.0704 1.0560 30358TIP3 H247649 10.516 2.388 4.194 -0.1377 -1.2401 -0.4394 30359TIP3 OH247650 0.642 3.950 2.545 -0.1480 -0.1750 -0.1033 30359TIP3 H147651 0.666 3.864 2.510 0.5687 0.2194 -0.5904 30359TIP3 H247652 0.616 4.001 2.468 -0.4425 0.0922 0.1684 30360TIP3 OH247653 0.895 5.984 10.379 -0.0654 -0.0131 0.2598 30360TIP3 H147654 0.938 6.065 10.353 0.2985 -0.7711 -1.7140 30360TIP3 H247655 0.961 5.916 10.362 -1.2447 -0.9664 -0.6590 30361TIP3 OH247656 6.547 6.041 9.762 -0.0972 0.0827 -0.1097 30361TIP3 H147657 6.494 5.987 9.820 0.7036 1.2016 1.7553 30361TIP3 H247658 6.613 6.081 9.819 1.1250 0.7689 -1.9030 30362TIP3 OH247659 3.353 3.137 0.698 -0.4251 0.1142 0.1975 30362TIP3 H147660 3.444 3.108 0.689 0.1701 0.8431 2.7676 30362TIP3 H247661 3.319 3.139 0.609 2.1179 -0.0382 -0.8727 30363TIP3 OH247662 3.159 2.844 0.984 -0.1649 -0.7474 -0.4089 30363TIP3 H147663 3.178 2.936 0.964 -1.2244 -0.5061 -0.3966 30363TIP3 H247664 3.195 2.795 0.910 -0.6514 -0.2035 -1.0173 30364TIP3 OH247665 2.681 0.903 11.435 -0.0399 -0.3924 -0.0055 30364TIP3 H147666 2.600 0.899 11.485 -1.1926 -1.4222 -1.8303 30364TIP3 H247667 2.662 0.856 11.354 2.0221 0.3514 -1.0117 30365TIP3 OH247668 7.424 3.571 9.388 0.3886 0.1676 0.2124 30365TIP3 H147669 7.515 3.593 9.369 0.3898 0.7865 0.8828 30365TIP3 H247670 7.374 3.605 9.314 0.5466 1.1678 0.5625 30366TIP3 OH247671 7.919 5.552 3.967 -0.6017 -0.2551 0.1843 30366TIP3 H147672 7.967 5.542 4.050 0.6613 -3.5165 -0.7644 30366TIP3 H247673 7.827 5.551 3.993 -0.2935 -2.8463 1.5687 30367TIP3 OH247674 11.712 4.276 9.715 -0.6483 -0.0420 -0.2520 30367TIP3 H147675 11.788 4.289 9.658 -1.1490 -0.6804 -1.0723 30367TIP3 H247676 11.640 4.318 9.670 -0.9137 0.0533 0.2502 30368TIP3 OH247677 10.540 11.197 3.643 -0.1882 0.1328 -0.0471 30368TIP3 H147678 10.484 11.174 3.717 0.9721 -0.8534 0.5517 30368TIP3 H247679 10.532 11.292 3.635 0.7656 0.4616 2.2694 30369TIP3 OH247680 11.866 0.757 3.510 0.2552 -0.1520 0.1719 30369TIP3 H147681 11.891 0.847 3.530 0.7507 -0.2369 -0.0555 30369TIP3 H247682 11.772 0.762 3.491 0.4029 0.4315 -0.4695 30370TIP3 OH247683 4.323 5.257 2.454 -0.1105 -0.6171 -0.2749 30370TIP3 H147684 4.394 5.232 2.395 -0.4721 -0.2226 -0.8813 30370TIP3 H247685 4.245 5.259 2.399 0.0200 2.7220 -0.5182 30371TIP3 OH247686 8.873 3.215 10.946 -0.2408 -0.4330 -0.0746 30371TIP3 H147687 8.791 3.251 10.913 -0.8322 -1.8838 -0.2290 30371TIP3 H247688 8.871 3.232 11.040 -1.5140 -1.9328 0.2005 30372TIP3 OH247689 9.028 9.246 10.543 -0.3197 -0.7649 -0.2146 30372TIP3 H147690 9.057 9.306 10.474 -3.3551 2.3697 0.8973 30372TIP3 H247691 8.963 9.190 10.500 1.6644 -2.6440 -0.9741 30373TIP3 OH247692 2.487 3.926 3.299 -0.6859 0.0707 -0.8999 30373TIP3 H147693 2.493 4.010 3.255 -0.8703 -0.3134 -1.6696 30373TIP3 H247694 2.578 3.902 3.317 -0.6782 2.0747 2.5737 30374TIP3 OH247695 2.256 9.494 12.420 -0.9441 0.2674 0.3390 30374TIP3 H147696 2.333 9.443 12.445 -1.1635 -0.5078 -0.4993 30374TIP3 H247697 2.202 9.432 12.370 -1.3166 1.2576 -0.5231 30375TIP3 OH247698 4.650 1.100 3.209 -0.2758 -0.2103 -0.1375 30375TIP3 H147699 4.584 1.056 3.262 -0.1481 1.1825 1.2600 30375TIP3 H247700 4.600 1.158 3.152 -0.3300 0.1910 0.3037 30376TIP3 OH247701 4.718 0.924 1.871 -0.1564 0.2957 -0.6441 30376TIP3 H147702 4.736 0.831 1.878 1.6658 0.6976 0.6641 30376TIP3 H247703 4.634 0.929 1.824 -0.0803 -1.9505 -1.1161 30377TIP3 OH247704 1.433 2.612 2.169 -0.1928 -0.4097 -0.0484 30377TIP3 H147705 1.487 2.565 2.232 1.9899 0.9981 -0.7851 30377TIP3 H247706 1.387 2.677 2.221 1.4490 0.6147 0.1783 30378TIP3 OH247707 8.776 4.850 10.649 -0.2494 0.0018 0.4304 30378TIP3 H147708 8.851 4.819 10.699 2.3157 1.7909 -1.9570 30378TIP3 H247709 8.770 4.943 10.670 0.5204 0.6589 -1.9285 30379TIP3 OH247710 0.847 4.578 1.483 0.0967 0.3498 -0.5949 30379TIP3 H147711 0.927 4.586 1.535 -0.1563 0.8937 -0.2777 30379TIP3 H247712 0.834 4.484 1.472 -2.0015 -0.0905 3.7530 30380TIP3 OH247713 9.020 0.284 11.589 -0.0326 -0.4677 0.1151 30380TIP3 H147714 8.972 0.293 11.506 1.3497 0.2723 -0.6314 30380TIP3 H247715 9.111 0.302 11.566 0.2371 0.8304 1.9981 30381TIP3 OH247716 4.354 11.547 9.507 -0.2211 0.0832 -0.5236 30381TIP3 H147717 4.314 11.526 9.422 -0.6711 -0.8985 -0.0847 30381TIP3 H247718 4.280 11.573 9.562 -0.5400 -2.9118 0.6609 30382TIP3 OH247719 1.629 0.766 3.413 0.4476 -0.2918 0.0092 30382TIP3 H147720 1.607 0.776 3.506 -0.3164 1.0522 -0.2987 30382TIP3 H247721 1.633 0.855 3.379 -0.8230 -0.7963 -1.6016 30383TIP3 OH247722 3.058 2.946 12.687 0.1498 -1.0555 -0.1111 30383TIP3 H147723 2.974 2.975 12.723 -0.8213 -2.1214 -1.4526 30383TIP3 H247724 3.074 2.861 12.729 0.6993 -0.7510 0.3180 30384TIP3 OH247725 8.913 3.739 10.928 0.1588 0.1044 0.1270 30384TIP3 H147726 8.841 3.769 10.873 1.1572 0.4935 -1.0390 30384TIP3 H247727 8.956 3.671 10.876 0.1477 -0.7217 1.1633 30385TIP3 OH247728 11.023 6.155 12.070 0.1071 0.6214 -0.1314 30385TIP3 H147729 10.933 6.141 12.040 0.1695 2.1733 -1.1585 30385TIP3 H247730 11.017 6.226 12.134 0.7837 2.1817 -1.7105 30386TIP3 OH247731 2.344 1.375 1.906 -0.4724 0.4372 -0.1568 30386TIP3 H147732 2.321 1.379 1.813 1.0449 2.3155 -0.5116 30386TIP3 H247733 2.282 1.312 1.944 0.0480 -1.8315 -2.7629 30387TIP3 OH247734 6.227 10.064 9.740 0.3448 0.1943 -0.1621 30387TIP3 H147735 6.239 10.029 9.651 -0.1030 0.3050 -0.2707 30387TIP3 H247736 6.274 10.003 9.796 -2.0321 -1.7727 -0.1343 30388TIP3 OH247737 2.926 10.438 10.371 -0.1824 0.4378 -0.0336 30388TIP3 H147738 2.932 10.533 10.384 2.1617 0.4348 -0.5469 30388TIP3 H247739 3.007 10.416 10.324 0.3663 -2.0938 1.8814 30389TIP3 OH247740 3.201 6.176 12.198 0.0931 0.1407 0.9979 30389TIP3 H147741 3.276 6.197 12.254 2.1845 1.7728 -2.1049 30389TIP3 H247742 3.143 6.252 12.206 0.6912 0.6582 0.5349 30390TIP3 OH247743 9.078 2.188 0.204 -0.1936 0.8689 0.1342 30390TIP3 H147744 9.034 2.254 0.257 -0.5657 0.9361 -0.2535 30390TIP3 H247745 9.016 2.167 0.134 0.7488 1.6575 -0.9867 30391TIP3 OH247746 3.814 10.011 1.526 -0.1328 -0.3495 0.3121 30391TIP3 H147747 3.845 10.035 1.439 -0.1195 1.7990 0.8718 30391TIP3 H247748 3.747 9.944 1.510 1.8983 -2.2059 -1.1376 30392TIP3 OH247749 11.098 3.409 1.200 -0.7560 -0.1649 -0.1028 30392TIP3 H147750 11.006 3.421 1.225 -0.5792 0.1347 0.4206 30392TIP3 H247751 11.112 3.315 1.205 -0.5808 -0.0761 1.4806 30393TIP3 OH247752 0.214 1.920 10.925 -0.1093 0.0646 0.1502 30393TIP3 H147753 0.120 1.941 10.927 -0.2501 -0.1090 -2.3623 30393TIP3 H247754 0.250 1.968 11.000 -2.3445 -0.8082 1.9187 30394TIP3 OH247755 9.236 6.740 9.897 0.5206 0.2042 -0.1107 30394TIP3 H147756 9.203 6.813 9.949 -1.7393 -0.9001 0.1515 30394TIP3 H247757 9.309 6.704 9.948 -0.0681 0.6550 1.0779 30395TIP3 OH247758 1.666 -0.014 11.982 -0.2224 -0.1474 -0.5037 30395TIP3 H147759 1.640 -0.033 12.072 -2.6216 -1.2195 -1.3391 30395TIP3 H247760 1.619 0.067 11.960 -0.1927 -0.2645 -1.0083 30396TIP3 OH247761 9.753 4.578 9.716 -0.0558 0.0736 0.1109 30396TIP3 H147762 9.721 4.646 9.775 -0.2187 -1.3531 1.7640 30396TIP3 H247763 9.810 4.624 9.654 -2.0091 2.0478 -0.3424 30397TIP3 OH247764 11.128 11.247 2.923 0.0035 -1.1334 0.1457 30397TIP3 H147765 11.032 11.250 2.913 -0.0965 -2.5449 0.5218 30397TIP3 H247766 11.161 11.236 2.834 0.1697 4.0744 -0.7394 30398TIP3 OH247767 2.409 3.286 2.982 0.0737 -0.1938 -0.4135 30398TIP3 H147768 2.440 3.307 3.070 -0.9779 0.1141 -0.1026 30398TIP3 H247769 2.358 3.206 2.993 0.1909 -0.3192 -0.7932 30399TIP3 OH247770 3.216 5.425 0.383 -0.4618 -0.0522 -1.1026 30399TIP3 H147771 3.212 5.337 0.345 0.0105 -0.2104 -0.8029 30399TIP3 H247772 3.310 5.444 0.388 -0.4190 -0.6104 1.2785 30400TIP3 OH247773 6.093 7.015 1.950 -0.1527 0.1034 -0.1258 30400TIP3 H147774 6.091 6.920 1.966 -0.9980 0.0688 -0.3618 30400TIP3 H247775 6.111 7.023 1.856 -0.9347 0.1434 -0.2811 30401TIP3 OH247776 9.474 5.332 10.976 -0.3871 0.2925 -0.3630 30401TIP3 H147777 9.384 5.317 10.946 -0.0528 1.2066 -1.9213 30401TIP3 H247778 9.465 5.345 11.071 -1.7306 -0.8290 -0.3033 30402TIP3 OH247779 3.087 0.976 11.080 0.3051 0.4587 -0.0440 30402TIP3 H147780 3.084 0.964 10.985 -2.1312 -0.7349 0.0948 30402TIP3 H247781 3.139 1.055 11.093 -0.2305 1.2850 -2.4528 30403TIP3 OH247782 2.594 11.050 10.009 0.0665 0.1422 -0.1321 30403TIP3 H147783 2.576 11.133 10.053 0.5651 0.3641 -0.3353 30403TIP3 H247784 2.614 11.075 9.919 1.5109 -0.0663 0.1124 30404TIP3 OH247785 8.672 1.479 9.816 0.2896 0.5850 -0.8235 30404TIP3 H147786 8.602 1.448 9.874 2.6730 -0.7871 1.5174 30404TIP3 H247787 8.665 1.574 9.818 1.4288 0.7760 3.4980 30405TIP3 OH247788 6.897 4.202 8.202 0.5312 0.0836 0.1350 30405TIP3 H147789 6.883 4.167 8.290 0.1213 -2.3481 -0.8247 30405TIP3 H247790 6.990 4.223 8.199 0.5524 0.1765 1.1281 30406TIP3 OH247791 7.960 1.965 3.915 0.3036 0.1067 0.1601 30406TIP3 H147792 7.934 1.993 4.003 -0.0881 -0.0759 0.1018 30406TIP3 H247793 7.932 2.037 3.858 -0.8638 -0.4667 -0.0121 30407TIP3 OH247794 10.628 10.516 12.660 0.0944 0.2110 0.4475 30407TIP3 H147795 10.674 10.457 12.600 2.2180 2.3010 -0.0956 30407TIP3 H247796 10.596 10.458 12.730 0.7582 -1.7682 -0.8006 30408TIP3 OH247797 7.628 3.047 12.728 0.5357 -0.5615 -0.1357 30408TIP3 H147798 7.706 3.033 12.674 0.9026 -0.8257 0.4442 30408TIP3 H247799 7.607 3.140 12.716 -0.1220 -0.8747 -1.6634 30409TIP3 OH247800 6.485 1.626 2.034 -0.1892 -0.5377 0.1667 30409TIP3 H147801 6.393 1.652 2.022 -0.2975 -0.5175 0.9784 30409TIP3 H247802 6.495 1.549 1.978 -0.0477 0.7864 -1.7321 30410TIP3 OH247803 9.967 5.746 11.760 -0.5417 -0.6919 0.6605 30410TIP3 H147804 9.983 5.675 11.822 1.3494 0.0199 1.0524 30410TIP3 H247805 9.970 5.825 11.814 -4.4622 -0.2835 0.5767 30411TIP3 OH247806 1.178 8.932 3.407 0.3411 0.5239 0.5588 30411TIP3 H147807 1.170 8.992 3.481 0.8836 0.3895 0.7309 30411TIP3 H247808 1.265 8.893 3.416 0.7690 1.1400 -0.6275 30412TIP3 OH247809 10.118 10.594 3.205 -0.1880 -0.1571 -0.0276 30412TIP3 H147810 10.209 10.581 3.232 0.6736 1.8332 -1.6981 30412TIP3 H247811 10.122 10.603 3.110 -2.4820 -2.2492 -0.4484 30413TIP3 OH247812 2.624 3.328 9.466 0.2669 -0.1002 0.6594 30413TIP3 H147813 2.613 3.365 9.554 0.4610 -0.4254 0.8249 30413TIP3 H247814 2.684 3.254 9.479 -1.4112 -1.5399 0.6265 30414TIP3 OH247815 2.703 7.787 3.903 0.6568 -0.1816 0.8388 30414TIP3 H147816 2.686 7.693 3.907 1.8780 -0.4881 -0.2758 30414TIP3 H247817 2.644 7.820 3.835 1.1735 -0.3960 0.2792 30415TIP3 OH247818 3.911 11.635 10.602 0.1110 -0.0267 0.3059 30415TIP3 H147819 3.936 11.543 10.617 -0.1474 -0.3419 -1.0352 30415TIP3 H247820 3.822 11.641 10.635 0.6495 0.1644 1.8049 30416TIP3 OH247821 4.837 10.469 2.840 -0.0691 0.1034 -0.0759 30416TIP3 H147822 4.819 10.490 2.748 -1.3260 -0.5061 0.0024 30416TIP3 H247823 4.875 10.549 2.876 -0.7307 0.7786 -0.8323 30417TIP3 OH247824 9.270 6.065 0.689 0.3368 -0.2957 -0.3708 30417TIP3 H147825 9.200 6.129 0.679 0.9128 0.6511 1.2356 30417TIP3 H247826 9.341 6.114 0.730 2.6714 -0.7749 -3.5155 30418TIP3 OH247827 1.095 0.268 1.708 0.1675 -0.7600 0.6873 30418TIP3 H147828 1.099 0.207 1.635 2.5064 -0.7797 0.7558 30418TIP3 H247829 1.037 0.338 1.677 -0.4807 -1.7283 -0.3813 30419TIP3 OH247830 8.446 3.372 10.808 0.4926 0.1104 -0.4013 30419TIP3 H147831 8.468 3.303 10.745 1.4752 0.6723 -0.6875 30419TIP3 H247832 8.386 3.429 10.760 1.0293 0.3894 -0.7555 30420TIP3 OH247833 11.045 2.605 1.672 -0.4766 0.1929 -0.0677 30420TIP3 H147834 11.033 2.515 1.641 -1.1717 0.1202 0.4100 30420TIP3 H247835 10.963 2.648 1.650 -0.6003 0.3988 0.7931 30421TIP3 OH247836 3.575 7.977 11.428 0.7834 0.6772 -0.4037 30421TIP3 H147837 3.535 8.059 11.399 1.8970 0.6989 -2.0008 30421TIP3 H247838 3.638 7.954 11.359 1.4954 -0.8095 0.6609 30422TIP3 OH247839 10.084 11.298 12.936 0.5537 0.3990 0.1203 30422TIP3 H147840 10.021 11.355 12.892 2.7588 2.1683 -0.9851 30422TIP3 H247841 10.159 11.295 12.877 2.0469 -0.4932 1.9567 30423TIP3 OH247842 8.354 3.198 9.203 0.4474 -0.2716 0.3140 30423TIP3 H147843 8.400 3.245 9.134 -0.0354 0.8644 0.7456 30423TIP3 H247844 8.388 3.235 9.284 -0.1779 -0.4513 0.6630 30424TIP3 OH247845 4.119 6.073 9.965 -0.5786 0.0151 0.0515 30424TIP3 H147846 4.161 5.995 9.927 -0.0181 1.1270 -1.7233 30424TIP3 H247847 4.051 6.037 10.022 0.2536 -1.7880 -0.0053 30425TIP3 OH247848 7.493 4.839 0.959 -0.5537 0.3895 -0.2966 30425TIP3 H147849 7.449 4.756 0.939 -2.1830 1.1837 -0.1981 30425TIP3 H247850 7.582 4.814 0.983 -1.0647 -1.3536 -0.0764 30426TIP3 OH247851 8.914 7.813 3.598 -0.2563 -0.0412 0.0249 30426TIP3 H147852 8.913 7.737 3.655 -1.0678 -0.4040 -0.4467 30426TIP3 H247853 9.002 7.849 3.606 0.3069 -1.3412 -0.1562 30427TIP3 OH247854 11.047 5.777 3.392 0.3533 0.1215 -0.7020 30427TIP3 H147855 10.975 5.794 3.332 0.1077 -0.2320 -0.5123 30427TIP3 H247856 11.055 5.857 3.443 -0.1430 0.0335 -0.4789 30428TIP3 OH247857 3.308 0.187 11.961 0.3665 -0.1922 -0.2946 30428TIP3 H147858 3.395 0.201 11.925 0.9378 -1.6513 0.4458 30428TIP3 H247859 3.282 0.274 11.994 2.2798 -0.0420 1.0224 30429TIP3 OH247860 5.495 5.061 11.058 -0.8717 0.2388 0.3931 30429TIP3 H147861 5.415 5.025 11.019 0.2960 -2.2565 0.1148 30429TIP3 H247862 5.565 5.036 10.997 0.5623 -0.7383 2.3259 30430TIP3 OH247863 3.280 4.729 1.306 -0.3032 -0.2172 0.1718 30430TIP3 H147864 3.204 4.783 1.285 -0.0876 -0.1306 -0.4081 30430TIP3 H247865 3.351 4.767 1.254 0.2629 0.0276 1.0999 30431TIP3 OH247866 5.031 6.749 1.736 0.2518 -0.0050 0.0965 30431TIP3 H147867 5.092 6.721 1.805 1.3351 3.6518 0.8429 30431TIP3 H247868 5.085 6.756 1.658 0.0593 0.2598 -0.0116 30432TIP3 OH247869 7.286 11.318 1.984 -0.9645 0.4050 -0.3234 30432TIP3 H147870 7.224 11.245 1.988 1.0531 -1.3950 -0.0619 30432TIP3 H247871 7.359 11.285 1.931 0.0792 2.2007 -0.0896 30433TIP3 OH247872 1.026 11.386 1.635 -0.0037 -0.2903 -0.1171 30433TIP3 H147873 0.942 11.421 1.605 0.7916 0.7675 -1.2155 30433TIP3 H247874 1.021 11.391 1.730 -0.9622 0.2890 -0.1793 30434TIP3 OH247875 8.499 6.790 3.323 0.0789 -0.0749 0.3918 30434TIP3 H147876 8.569 6.849 3.350 1.5043 -1.4245 -0.1797 30434TIP3 H247877 8.543 6.707 3.305 -1.8853 -1.4853 1.6274 30435TIP3 OH247878 11.466 2.377 11.589 -0.4114 -0.2429 0.2953 30435TIP3 H147879 11.400 2.446 11.599 0.4941 0.6460 0.3301 30435TIP3 H247880 11.465 2.331 11.673 0.8578 1.4800 1.3328 30436TIP3 OH247881 10.895 6.952 0.122 -0.2374 -0.2765 -0.1857 30436TIP3 H147882 10.838 6.978 0.195 -1.5057 1.4063 -1.6830 30436TIP3 H247883 10.870 6.862 0.102 -1.2136 -0.1133 0.2593 30437TIP3 OH247884 11.041 9.230 3.381 -0.1447 0.4085 -0.0109 30437TIP3 H147885 11.125 9.185 3.390 -0.3840 0.2711 1.7358 30437TIP3 H247886 11.065 9.319 3.353 0.5383 0.2278 -0.0347 30438TIP3 OH247887 6.769 1.743 1.380 -0.4372 -0.3067 -0.3557 30438TIP3 H147888 6.858 1.778 1.376 -0.5658 -0.0601 -1.0874 30438TIP3 H247889 6.774 1.675 1.447 0.1366 0.1768 0.1078 30439TIP3 OH247890 5.492 9.119 12.420 0.5501 0.3852 -0.0960 30439TIP3 H147891 5.429 9.077 12.479 -1.2476 1.9300 -0.7806 30439TIP3 H247892 5.552 9.166 12.478 0.0802 0.1788 0.5611 30440TIP3 OH247893 0.754 6.171 4.092 -0.1043 0.0669 0.0109 30440TIP3 H147894 0.659 6.159 4.094 -0.4016 1.8573 2.9644 30440TIP3 H247895 0.766 6.266 4.082 1.5290 -0.3286 -2.9950 30441TIP3 OH247896 11.270 9.755 2.112 0.0717 -0.3263 0.8435 30441TIP3 H147897 11.272 9.666 2.077 -1.5715 -0.1846 0.3011 30441TIP3 H247898 11.355 9.766 2.154 0.9170 -1.5968 -0.4297 30442TIP3 OH247899 0.486 0.103 9.563 0.2904 0.0394 -0.4554 30442TIP3 H147900 0.429 0.164 9.609 -1.3980 -0.6519 -1.5379 30442TIP3 H247901 0.434 0.072 9.489 2.4256 0.1085 -2.0944 30443TIP3 OH247902 2.023 4.589 9.348 -0.2367 -0.5349 -0.4782 30443TIP3 H147903 2.072 4.569 9.427 -0.3776 0.1114 -0.2219 30443TIP3 H247904 2.050 4.522 9.285 2.3281 0.7698 -0.9070 30444TIP3 OH247905 1.604 6.814 9.082 -0.6652 -0.8237 0.0223 30444TIP3 H147906 1.547 6.828 9.007 0.7976 -0.4954 -1.0632 30444TIP3 H247907 1.679 6.872 9.067 -0.1883 -0.9934 1.5699 30445TIP3 OH247908 2.917 11.362 2.646 -0.1804 -0.6384 0.2653 30445TIP3 H147909 2.863 11.438 2.625 -0.1696 -1.4773 -3.3564 30445TIP3 H247910 2.857 11.288 2.646 0.5622 -1.2916 -1.6940 30446TIP3 OH247911 7.944 3.946 0.647 -0.3872 -0.1962 0.5801 30446TIP3 H147912 7.855 3.960 0.616 -0.5029 -0.3474 0.8466 30446TIP3 H247913 7.967 3.859 0.614 0.3209 0.5599 -1.0472 30447TIP3 OH247914 4.309 9.451 11.786 0.8900 0.0142 0.1263 30447TIP3 H147915 4.290 9.416 11.874 2.0169 -1.0078 -0.0093 30447TIP3 H247916 4.231 9.500 11.763 0.2328 -0.3899 1.3668 30448TIP3 OH247917 8.948 2.739 1.268 -0.1573 -0.3251 0.2599 30448TIP3 H147918 8.891 2.694 1.205 -0.7849 0.1229 0.4971 30448TIP3 H247919 9.021 2.771 1.215 0.4061 -1.7752 0.1177 30449TIP3 OH247920 9.217 8.895 11.699 0.1235 -0.1540 0.3101 30449TIP3 H147921 9.307 8.903 11.731 -0.7668 0.5151 2.8947 30449TIP3 H247922 9.210 8.805 11.669 1.9356 0.0821 -1.0076 30450TIP3 OH247923 0.357 3.640 2.130 0.0282 -0.0660 0.4130 30450TIP3 H147924 0.346 3.734 2.137 0.9509 0.0170 0.9784 30450TIP3 H247925 0.278 3.609 2.087 0.0278 1.0530 -0.4325 30451TIP3 OH247926 2.919 10.872 10.793 -0.0175 -0.7938 0.3983 30451TIP3 H147927 2.917 10.846 10.701 -1.0253 -3.3764 1.0764 30451TIP3 H247928 2.836 10.918 10.806 -0.2944 -1.2440 0.2346 30452TIP3 OH247929 5.841 6.700 3.809 -0.1808 -0.1793 0.3093 30452TIP3 H147930 5.876 6.788 3.795 1.9994 -0.9612 0.3451 30452TIP3 H247931 5.850 6.686 3.904 -1.5167 -0.0731 0.4664 30453TIP3 OH247932 10.217 3.588 4.043 0.3890 0.6984 -0.3235 30453TIP3 H147933 10.199 3.505 3.999 -0.4284 0.7341 -0.0794 30453TIP3 H247934 10.147 3.646 4.013 -1.0636 0.3149 2.0604 30454TIP3 OH247935 5.739 1.303 11.304 -0.8360 -0.1644 -0.3700 30454TIP3 H147936 5.716 1.224 11.353 -0.9048 0.0021 -0.1314 30454TIP3 H247937 5.671 1.310 11.237 -1.6227 0.4496 0.4671 30455TIP3 OH247938 10.626 11.560 9.599 0.1110 -0.3722 -0.0574 30455TIP3 H147939 10.543 11.570 9.646 -0.2825 -1.2355 -0.5474 30455TIP3 H247940 10.636 11.643 9.551 -0.0638 0.0518 0.6332 30456TIP3 OH247941 6.834 1.026 11.831 0.3384 0.5058 0.6471 30456TIP3 H147942 6.823 0.965 11.904 -1.3574 0.1968 0.1632 30456TIP3 H247943 6.875 0.972 11.762 -1.7477 -0.3447 -0.0120 30457TIP3 OH247944 9.608 1.563 12.836 0.2284 0.4779 -0.4316 30457TIP3 H147945 9.643 1.511 12.909 -1.6094 -0.3530 -0.0811 30457TIP3 H247946 9.574 1.497 12.775 -1.0633 1.2305 -0.5532 30458TIP3 OH247947 3.810 9.511 0.546 0.7037 -0.4325 0.1052 30458TIP3 H147948 3.904 9.503 0.561 0.5252 -3.3186 0.1229 30458TIP3 H247949 3.802 9.537 0.455 1.5320 -1.8204 -0.3892 30459TIP3 OH247950 4.318 1.306 0.003 -0.8165 0.0392 0.1472 30459TIP3 H147951 4.366 1.291 0.084 -0.4975 0.5620 0.0594 30459TIP3 H247952 4.268 1.386 0.019 -1.3760 -0.2994 0.1090 30460TIP3 OH247953 7.174 10.726 1.015 -0.1073 0.1855 0.1917 30460TIP3 H147954 7.244 10.663 1.029 1.9393 2.2592 -0.1397 30460TIP3 H247955 7.199 10.774 0.936 -2.3208 0.4885 -0.3918 30461TIP3 OH247956 2.843 5.351 12.712 -0.2428 0.3004 -0.6534 30461TIP3 H147957 2.896 5.274 12.692 0.2055 0.3705 0.1830 30461TIP3 H247958 2.896 5.425 12.682 -0.2311 0.3257 -0.5727 30462TIP3 OH247959 2.747 8.195 12.872 0.7307 0.8540 -0.4114 30462TIP3 H147960 2.730 8.154 12.787 1.8470 0.0011 -0.2511 30462TIP3 H247961 2.820 8.255 12.856 0.3634 1.3612 -0.2294 30463TIP3 OH247962 11.642 7.741 10.236 0.1664 -0.0878 -0.0185 30463TIP3 H147963 11.619 7.819 10.186 0.6815 -0.5105 -0.9408 30463TIP3 H247964 11.712 7.771 10.295 -1.3638 0.7376 1.4706 30464TIP3 OH247965 2.393 3.451 8.140 -0.4321 -0.9480 -0.0126 30464TIP3 H147966 2.435 3.536 8.137 -1.8614 -0.2249 -0.3785 30464TIP3 H247967 2.369 3.433 8.049 -0.0280 -1.8017 0.0426 30465TIP3 OH247968 9.562 10.982 4.029 0.3504 0.3680 0.4717 30465TIP3 H147969 9.638 10.965 3.973 -0.6655 0.3257 -0.9497 30465TIP3 H247970 9.558 11.077 4.035 0.2812 0.3823 0.2094 30466TIP3 OH247971 3.178 4.751 3.756 -0.4280 -0.4169 0.4123 30466TIP3 H147972 3.097 4.701 3.764 0.0158 -1.2124 0.0463 30466TIP3 H247973 3.207 4.736 3.666 -1.7200 2.7631 -0.6623 30467TIP3 OH247974 4.064 7.730 0.165 -0.3189 0.8760 -0.3589 30467TIP3 H147975 4.074 7.761 0.255 0.0227 -1.9133 0.6750 30467TIP3 H247976 4.150 7.692 0.143 -0.9125 -0.0573 -1.1659 30468TIP3 OH247977 8.645 5.089 1.182 -0.0028 0.2457 0.3185 30468TIP3 H147978 8.732 5.124 1.160 0.2860 -0.7133 -0.1339 30468TIP3 H247979 8.584 5.159 1.160 0.7243 1.3936 1.7394 30469TIP3 OH247980 7.532 2.250 9.738 -0.1207 -0.5227 -0.5296 30469TIP3 H147981 7.558 2.161 9.716 -1.2732 -0.0317 -4.7702 30469TIP3 H247982 7.459 2.240 9.799 0.7562 -2.3593 0.2863 30470TIP3 OH247983 9.223 6.138 11.081 -0.0149 0.4527 -0.2451 30470TIP3 H147984 9.140 6.112 11.120 -0.2518 -3.1786 -2.7394 30470TIP3 H247985 9.204 6.151 10.988 1.9988 0.4408 -0.7149 30471TIP3 OH247986 2.432 10.962 4.098 -0.4577 0.2155 0.6801 30471TIP3 H147987 2.469 10.903 4.032 -1.7791 -1.0744 1.0297 30471TIP3 H247988 2.441 11.049 4.061 2.9770 0.0544 0.7726 30472TIP3 OH247989 4.425 10.882 11.424 -0.0488 -0.3029 -0.2028 30472TIP3 H147990 4.485 10.925 11.364 -1.0936 0.4284 -0.7515 30472TIP3 H247991 4.384 10.954 11.472 0.1603 -0.8351 0.7995 30473TIP3 OH247992 4.975 5.910 9.455 0.1895 0.4286 -0.3705 30473TIP3 H147993 4.926 5.881 9.378 0.1110 -0.2059 -0.0869 30473TIP3 H247994 4.996 5.829 9.502 0.8321 0.7560 -0.0800 30474TIP3 OH247995 7.905 0.371 2.112 -0.1796 -0.3855 -0.3213 30474TIP3 H147996 7.975 0.392 2.051 0.6040 -0.6716 0.4541 30474TIP3 H247997 7.912 0.276 2.124 0.4153 -0.1906 1.0584 30475TIP3 OH247998 7.138 6.218 3.268 0.2961 0.0735 -0.7613 30475TIP3 H147999 7.233 6.222 3.260 0.2753 1.5988 -0.5514 30475TIP3 H248000 7.117 6.277 3.341 -0.7806 -0.5455 -0.5404 30476TIP3 OH248001 11.123 7.863 0.772 0.3740 -0.4868 -0.6993 30476TIP3 H148002 11.113 7.938 0.713 -2.1348 -0.6402 -0.5420 30476TIP3 H248003 11.077 7.792 0.728 -0.5959 -0.8923 0.9241 30477TIP3 OH248004 4.539 10.993 9.306 0.0082 -0.5339 -0.1643 30477TIP3 H148005 4.585 10.910 9.301 0.9583 -0.2180 1.9889 30477TIP3 H248006 4.504 10.996 9.395 -0.1087 1.2995 -0.2207 30478TIP3 OH248007 8.194 9.745 2.386 0.2459 0.0484 -0.4874 30478TIP3 H148008 8.175 9.746 2.292 1.6373 1.4657 -0.8031 30478TIP3 H248009 8.287 9.767 2.391 -0.4844 3.2892 1.3345 30479TIP3 OH248010 10.183 9.489 12.866 0.0475 -0.1977 -0.2726 30479TIP3 H148011 10.147 9.503 12.954 1.7788 1.6855 0.2192 30479TIP3 H248012 10.220 9.401 12.869 0.0619 -0.1731 0.8794 30480TIP3 OH248013 3.418 7.326 1.132 0.2363 -0.5158 0.1653 30480TIP3 H148014 3.339 7.356 1.087 -0.8483 -0.7860 1.7991 30480TIP3 H248015 3.460 7.406 1.162 -0.2403 -0.4148 0.5885 30481TIP3 OH248016 1.277 1.074 3.986 0.5480 -0.6598 0.1594 30481TIP3 H148017 1.370 1.083 4.005 0.4774 0.2261 0.0920 30481TIP3 H248018 1.237 1.155 4.019 0.2530 0.4853 -2.7771 30482TIP3 OH248019 7.554 10.874 1.345 -0.0028 -0.1472 0.1300 30482TIP3 H148020 7.628 10.931 1.328 -1.0007 1.2132 0.2028 30482TIP3 H248021 7.582 10.820 1.420 -0.1062 2.3906 2.1354 30483TIP3 OH248022 10.320 5.902 1.415 -0.1205 0.6798 0.0204 30483TIP3 H148023 10.263 5.922 1.489 -0.5912 -1.4846 0.3084 30483TIP3 H248024 10.262 5.859 1.352 0.4490 1.7521 -1.2780 30484TIP3 OH248025 4.110 11.153 1.951 0.7616 0.5096 -0.2037 30484TIP3 H148026 4.171 11.207 2.001 0.5461 0.3029 0.2900 30484TIP3 H248027 4.142 11.157 1.861 1.4201 0.5113 0.0315 30485TIP3 OH248028 5.342 6.795 11.043 0.0649 0.0924 -0.5098 30485TIP3 H148029 5.361 6.716 11.093 -0.3130 0.7099 0.6331 30485TIP3 H248030 5.288 6.765 10.970 0.9373 -0.8737 -0.7849 30486TIP3 OH248031 2.380 5.097 2.199 -0.0965 -0.4602 -0.2180 30486TIP3 H148032 2.450 5.072 2.260 1.1585 0.3839 -1.2515 30486TIP3 H248033 2.397 5.190 2.181 -1.9132 -0.0541 0.0268 30487TIP3 OH248034 5.258 4.906 11.735 -0.0175 0.1160 -0.0404 30487TIP3 H148035 5.230 4.944 11.819 2.7879 2.0201 0.1839 30487TIP3 H248036 5.321 4.838 11.760 -0.0152 -0.0853 -0.5933 30488TIP3 OH248037 6.467 6.722 10.085 -0.1248 -0.0808 0.0383 30488TIP3 H148038 6.454 6.630 10.061 -1.4025 0.3724 -1.1775 30488TIP3 H248039 6.469 6.722 10.180 0.7335 -1.4611 0.0468 30489TIP3 OH248040 5.880 9.811 4.388 0.0405 0.1671 0.1590 30489TIP3 H148041 5.863 9.721 4.359 0.2253 0.5654 -1.2893 30489TIP3 H248042 5.953 9.840 4.333 -0.8828 1.6352 -0.3351 30490TIP3 OH248043 8.914 11.230 2.853 0.7640 -0.4391 0.4024 30490TIP3 H148044 8.858 11.152 2.849 2.4284 -1.8882 3.0086 30490TIP3 H248045 8.992 11.205 2.804 1.0069 -0.1477 0.6406 30491TIP3 OH248046 4.920 2.745 4.119 0.2716 1.0936 0.7276 30491TIP3 H148047 4.962 2.672 4.074 -0.3462 0.5716 0.9803 30491TIP3 H248048 4.844 2.706 4.162 -0.2943 1.9581 0.5395 30492TIP3 OH248049 7.524 1.118 12.271 -0.4474 0.2898 0.0741 30492TIP3 H148050 7.531 1.023 12.271 -1.2196 0.2293 0.1976 30492TIP3 H248051 7.569 1.145 12.351 -0.5665 -0.0040 0.2419 30493TIP3 OH248052 10.381 3.237 0.020 0.0181 -0.1918 -0.1871 30493TIP3 H148053 10.457 3.181 0.012 0.1555 0.1690 -1.6812 30493TIP3 H248054 10.394 3.284 0.103 1.0971 -0.5720 -0.1322 30494TIP3 OH248055 9.589 8.033 3.561 -0.0403 -0.9005 1.1728 30494TIP3 H148056 9.539 7.955 3.535 -1.0267 -0.0265 0.3090 30494TIP3 H248057 9.680 8.011 3.543 -0.2703 -1.9721 1.2692 30495TIP3 OH248058 6.404 4.062 12.949 0.0451 0.4844 -0.3268 30495TIP3 H148059 6.321 4.107 12.966 -1.0541 -0.9512 -1.6243 30495TIP3 H248060 6.465 4.132 12.924 -1.3153 1.3668 -1.2842 30496TIP3 OH248061 6.107 4.730 3.095 -0.2560 0.1204 -0.4965 30496TIP3 H148062 6.119 4.644 3.056 -2.0288 -0.1873 -0.4069 30496TIP3 H248063 6.095 4.789 3.021 -2.4238 -0.2778 -0.5232 30497TIP3 OH248064 7.551 8.966 2.393 -0.2270 0.2539 0.0409 30497TIP3 H148065 7.483 8.993 2.331 0.4725 1.0662 -0.4034 30497TIP3 H248066 7.585 8.884 2.358 -0.7665 -0.0061 0.1088 30498TIP3 OH248067 2.651 4.696 2.800 0.3133 0.1168 0.3762 30498TIP3 H148068 2.568 4.742 2.810 1.1439 1.4982 1.2038 30498TIP3 H248069 2.646 4.657 2.712 -0.5255 1.6282 -0.2874 30499TIP3 OH248070 5.623 11.397 4.623 0.4459 0.1590 0.3140 30499TIP3 H148071 5.575 11.388 4.705 2.1290 0.9493 1.4461 30499TIP3 H248072 5.647 11.490 4.619 1.9387 -0.2154 -0.1407 30500TIP3 OH248073 2.167 10.266 11.204 -0.0040 -0.1011 -0.4137 30500TIP3 H148074 2.126 10.250 11.119 0.4816 1.7458 -1.0495 30500TIP3 H248075 2.240 10.204 11.207 0.0392 -0.1198 -1.3950 30501TIP3 OH248076 8.652 11.091 9.076 -0.3061 -0.1476 0.5626 30501TIP3 H148077 8.676 11.130 9.160 0.8029 -2.1444 1.2321 30501TIP3 H248078 8.710 11.016 9.066 -1.2203 -0.6698 -1.4430 30502TIP3 OH248079 6.758 0.381 3.613 -0.7569 0.0026 -0.4131 30502TIP3 H148080 6.826 0.428 3.660 -1.2515 1.5788 -1.2037 30502TIP3 H248081 6.687 0.370 3.676 -1.4895 2.2571 -0.7589 30503TIP3 OH248082 1.014 9.960 0.984 0.1434 0.0623 -0.5967 30503TIP3 H148083 1.024 9.931 1.074 0.2575 1.9975 0.0600 30503TIP3 H248084 0.933 9.918 0.954 -0.2631 -0.0529 0.6324 30504TIP3 OH248085 9.337 7.713 8.853 0.2435 0.6529 -0.5198 30504TIP3 H148086 9.425 7.728 8.820 0.1385 1.6851 -0.3468 30504TIP3 H248087 9.283 7.704 8.775 0.3117 1.2000 -0.6338 30505TIP3 OH248088 1.612 2.368 3.531 -0.6069 -0.3422 0.2903 30505TIP3 H148089 1.617 2.411 3.445 -1.3550 -0.0365 0.3959 30505TIP3 H248090 1.664 2.288 3.520 -0.0918 0.0506 -0.2290 30506TIP3 OH248091 1.704 2.726 1.756 -0.1809 -0.1571 0.2705 30506TIP3 H148092 1.674 2.640 1.725 -1.3107 -0.0920 1.1197 30506TIP3 H248093 1.743 2.708 1.842 2.5621 -0.2769 -0.9037 30507TIP3 OH248094 7.919 7.245 12.356 -0.5287 0.1722 -0.5866 30507TIP3 H148095 7.918 7.336 12.325 -0.7711 0.7171 0.9354 30507TIP3 H248096 7.979 7.246 12.430 -0.2250 -1.0178 -0.7985 30508TIP3 OH248097 10.465 2.527 1.796 -0.6574 -0.2823 -0.2558 30508TIP3 H148098 10.532 2.566 1.740 -0.9103 -0.5409 -0.7353 30508TIP3 H248099 10.406 2.599 1.817 -1.7553 -0.6057 -2.0422 30509TIP3 OH248100 2.083 9.697 3.835 -0.3257 0.4117 0.2536 30509TIP3 H148101 2.028 9.621 3.817 0.4829 -0.0493 -0.3399 30509TIP3 H248102 2.112 9.727 3.749 -0.8466 1.5680 0.4649 30510TIP3 OH248103 7.252 0.215 0.665 -0.8620 -0.1613 0.6380 30510TIP3 H148104 7.300 0.290 0.701 0.9025 -0.5967 -0.7040 30510TIP3 H248105 7.273 0.143 0.724 -1.4821 0.0884 1.1719 30511TIP3 OH248106 9.728 5.182 0.010 -0.1625 0.6506 -0.4369 30511TIP3 H148107 9.738 5.270 -0.026 1.7621 0.7927 0.2780 30511TIP3 H248108 9.698 5.196 0.100 1.4801 0.6933 0.1340 30512TIP3 OH248109 1.625 0.110 11.055 0.0928 -0.3657 -0.2949 30512TIP3 H148110 1.557 0.171 11.027 -1.0285 -2.2353 -1.9281 30512TIP3 H248111 1.674 0.090 10.976 1.1171 -0.7705 0.4202 30513TIP3 OH248112 9.857 1.521 3.001 0.4524 -0.1751 0.1202 30513TIP3 H148113 9.945 1.484 3.009 0.2420 -0.7904 -0.3341 30513TIP3 H248114 9.816 1.470 2.932 0.0109 0.6499 -0.2347 30514TIP3 OH248115 1.176 7.069 1.932 0.8841 0.2271 -0.1159 30514TIP3 H148116 1.190 7.163 1.931 2.0094 0.0910 0.7170 30514TIP3 H248117 1.083 7.058 1.910 0.2898 1.6102 1.4774 30515TIP3 OH248118 10.721 0.565 1.802 0.1765 -0.5213 -0.4221 30515TIP3 H148119 10.727 0.553 1.707 -1.0248 -1.6775 -0.3838 30515TIP3 H248120 10.669 0.644 1.813 0.8891 -0.0044 -0.7190 30516TIP3 OH248121 5.739 3.162 8.241 -0.4508 0.4837 -0.0382 30516TIP3 H148122 5.710 3.238 8.191 -0.5674 0.3112 -0.2361 30516TIP3 H248123 5.785 3.198 8.316 -0.7343 0.7540 0.0054 30517TIP3 OH248124 1.239 3.736 9.825 -0.7334 0.4992 -0.2845 30517TIP3 H148125 1.192 3.653 9.821 0.0143 -0.0754 1.4753 30517TIP3 H248126 1.174 3.800 9.853 -0.8739 0.0453 0.4710 30518TIP3 OH248127 3.412 5.731 3.480 -0.4704 -0.1615 0.9143 30518TIP3 H148128 3.503 5.736 3.507 -0.3220 -0.8993 0.5955 30518TIP3 H248129 3.394 5.814 3.437 -0.3326 0.5011 2.1038 30519TIP3 OH248130 3.910 2.212 3.775 0.1778 0.0572 0.0414 30519TIP3 H148131 3.858 2.291 3.790 0.8912 0.9600 -1.9263 30519TIP3 H248132 3.974 2.212 3.845 0.6180 1.6529 -0.3165 30520TIP3 OH248133 9.515 6.550 9.651 0.0099 0.0323 -0.1126 30520TIP3 H148134 9.533 6.476 9.592 -2.7134 -1.9791 1.3616 30520TIP3 H248135 9.572 6.536 9.726 -0.6760 -0.7081 0.2696 30521TIP3 OH248136 8.105 1.909 0.810 -0.2266 0.2110 0.0288 30521TIP3 H148137 8.195 1.884 0.831 -0.2930 -0.2786 -0.2649 30521TIP3 H248138 8.051 1.851 0.862 -0.3769 0.5474 0.2521 30522TIP3 OH248139 4.331 5.589 10.998 -0.3393 -0.5712 0.2922 30522TIP3 H148140 4.244 5.580 10.959 0.5707 -1.8254 -1.6240 30522TIP3 H248141 4.344 5.683 11.007 -0.3441 -0.0704 -3.3453 30523TIP3 OH248142 8.970 3.214 2.779 0.5190 -0.5337 -0.4643 30523TIP3 H148143 8.924 3.212 2.863 0.5267 -1.2768 -0.4680 30523TIP3 H248144 8.926 3.147 2.726 0.2451 0.2173 -1.2007 30524TIP3 OH248145 8.587 6.566 2.179 0.5629 0.4426 -0.4883 30524TIP3 H148146 8.503 6.529 2.152 -0.2129 1.0364 0.9596 30524TIP3 H248147 8.589 6.552 2.274 1.4593 1.6814 -0.2983 30525TIP3 OH248148 3.281 8.383 11.284 0.0130 0.2449 0.1115 30525TIP3 H148149 3.202 8.401 11.233 -1.5412 -1.8333 1.6152 30525TIP3 H248150 3.340 8.456 11.263 -0.3783 -0.5087 -4.7251 30526TIP3 OH248151 2.484 4.648 9.959 0.8108 0.3329 -0.1524 30526TIP3 H148152 2.389 4.652 9.948 0.3431 -0.1613 2.8943 30526TIP3 H248153 2.514 4.598 9.883 -1.0674 2.1097 -2.2159 30527TIP3 OH248154 5.136 7.415 1.009 -0.0919 -0.1776 0.4661 30527TIP3 H148155 5.084 7.335 0.998 0.9697 -0.8058 -0.1719 30527TIP3 H248156 5.151 7.447 0.920 -0.0011 0.3999 0.6847 30528TIP3 OH248157 8.070 11.537 1.864 0.4209 0.3449 -0.4431 30528TIP3 H148158 8.027 11.587 1.794 -1.1180 -1.7506 -1.1058 30528TIP3 H248159 8.160 11.570 1.865 -0.0220 1.7654 -2.1226 30529TIP3 OH248160 4.459 9.252 9.896 -0.5861 -0.2029 0.1436 30529TIP3 H148161 4.397 9.320 9.923 -0.8389 -0.1918 -0.4493 30529TIP3 H248162 4.434 9.230 9.806 1.2111 0.8824 -0.6852 30530TIP3 OH248163 5.102 1.351 10.337 0.0763 -0.1960 0.3761 30530TIP3 H148164 5.036 1.282 10.331 0.5813 -1.0354 3.1533 30530TIP3 H248165 5.074 1.404 10.411 0.6902 1.5563 -0.5844 30531TIP3 OH248166 4.264 0.366 0.236 0.5305 -0.4729 0.0943 30531TIP3 H148167 4.240 0.450 0.276 -0.2894 -0.0946 -1.1345 30531TIP3 H248168 4.360 0.366 0.237 0.5429 0.4137 0.2215 30532TIP3 OH248169 9.392 7.682 0.916 0.7519 -0.2765 0.3295 30532TIP3 H148170 9.363 7.723 0.835 -0.6695 -0.3979 0.7434 30532TIP3 H248171 9.318 7.626 0.943 1.8498 -1.5545 0.8289 30533TIP3 OH248172 8.364 7.650 5.139 0.1710 -0.4199 0.6329 30533TIP3 H148173 8.405 7.722 5.090 -0.6252 -0.1779 0.3071 30533TIP3 H248174 8.289 7.691 5.183 -0.0993 -0.9852 0.7072 30534TIP3 OH248175 2.321 9.263 3.974 -0.3266 -0.4149 0.2938 30534TIP3 H148176 2.324 9.192 3.910 -2.1845 -0.5251 0.2851 30534TIP3 H248177 2.399 9.315 3.955 1.4282 -2.7552 0.6930 30535TIP3 OH248178 9.147 2.073 10.468 -0.5835 -0.4275 0.0289 30535TIP3 H148179 9.154 2.066 10.373 1.0449 0.6972 0.0098 30535TIP3 H248180 9.234 2.101 10.496 -1.3210 0.3347 1.7337 30536TIP3 OH248181 4.054 8.466 7.905 -0.0955 -0.1849 0.2114 30536TIP3 H148182 4.016 8.380 7.925 -1.0036 0.4314 1.2221 30536TIP3 H248183 4.141 8.463 7.945 0.8217 -1.4325 -1.7089 30537TIP3 OH248184 5.616 1.556 10.037 0.4413 -0.6248 -0.3398 30537TIP3 H148185 5.551 1.623 10.016 0.0425 -0.9599 -0.1695 30537TIP3 H248186 5.680 1.602 10.092 -0.5171 -0.6977 0.8741 30538TIP3 OH248187 4.164 2.272 9.004 0.2085 -0.0372 -0.3592 30538TIP3 H148188 4.253 2.305 8.987 -1.1538 3.5268 -1.6253 30538TIP3 H248189 4.126 2.337 9.063 -2.0177 -0.6271 -1.0614 30539TIP3 OH248190 11.791 6.523 3.442 -0.3196 0.3842 -0.4178 30539TIP3 H148191 11.848 6.524 3.366 0.9820 0.3828 0.5381 30539TIP3 H248192 11.712 6.569 3.413 0.1635 0.4301 -1.7367 30540TIP3 OH248193 4.837 6.032 3.897 0.8762 0.3166 0.0837 30540TIP3 H148194 4.890 6.038 3.977 -0.2626 1.2560 0.8070 30540TIP3 H248195 4.900 6.035 3.825 1.7901 1.7974 0.8972 30541TIP3 OH248196 8.398 0.640 0.353 0.3478 -0.3739 -0.4020 30541TIP3 H148197 8.396 0.553 0.314 1.6268 -0.8374 0.5069 30541TIP3 H248198 8.388 0.625 0.447 0.4999 0.4612 -0.2408 30542TIP3 OH248199 4.238 0.539 3.744 -0.6260 -0.8994 -0.0951 30542TIP3 H148200 4.225 0.454 3.786 -1.2632 -0.5056 0.5235 30542TIP3 H248201 4.299 0.585 3.801 -0.8121 -0.6945 -0.0578 30543TIP3 OH248202 0.801 4.327 12.958 -0.1229 0.0005 -0.1741 30543TIP3 H148203 0.734 4.259 12.953 0.6182 -0.7907 0.3602 30543TIP3 H248204 0.753 4.407 12.979 -0.9700 -0.4130 -0.4869 30544TIP3 OH248205 2.610 5.012 2.331 0.4096 0.5807 0.8063 30544TIP3 H148206 2.628 4.918 2.338 0.4351 0.3913 -1.2013 30544TIP3 H248207 2.637 5.035 2.242 -3.4634 1.5558 -0.3417 30545TIP3 OH248208 11.444 7.492 11.784 0.4761 0.1376 0.7383 30545TIP3 H148209 11.502 7.474 11.858 2.1100 -0.9185 -0.7388 30545TIP3 H248210 11.503 7.518 11.713 -0.7533 -1.7047 -1.0455 30546TIP3 OH248211 5.282 1.636 0.471 -0.5548 -0.2046 0.2714 30546TIP3 H148212 5.254 1.656 0.560 2.6165 0.8090 1.1470 30546TIP3 H248213 5.316 1.719 0.438 -1.3263 -0.6567 -1.8042 30547TIP3 OH248214 7.900 10.267 3.352 0.1822 0.4559 0.0699 30547TIP3 H148215 7.930 10.327 3.283 0.5633 -0.7774 -0.8727 30547TIP3 H248216 7.974 10.264 3.414 0.8660 -0.3043 -0.7462 30548TIP3 OH248217 8.201 8.806 3.387 0.3705 0.2405 -0.3218 30548TIP3 H148218 8.162 8.800 3.300 -0.3938 -0.7082 0.0660 30548TIP3 H248219 8.193 8.717 3.423 1.4513 0.4074 0.3871 30549TIP3 OH248220 2.383 4.477 2.808 0.4831 -0.9179 -0.2407 30549TIP3 H148221 2.331 4.482 2.889 2.6295 2.1774 1.1339 30549TIP3 H248222 2.451 4.412 2.827 -0.3043 -1.8225 -0.4435 30550TIP3 OH248223 3.795 6.415 2.737 0.5517 -0.3189 0.0235 30550TIP3 H148224 3.848 6.365 2.675 -0.4675 1.4764 -2.4399 30550TIP3 H248225 3.704 6.391 2.717 0.1757 0.5584 0.5981 30551TIP3 OH248226 5.884 5.560 11.194 0.5361 0.6812 -0.4713 30551TIP3 H148227 5.825 5.635 11.195 -1.3059 -0.6890 -0.4915 30551TIP3 H248228 5.875 5.524 11.106 -0.6512 -1.0128 0.2712 30552TIP3 OH248229 2.777 9.213 1.248 0.3835 -0.5872 -0.1807 30552TIP3 H148230 2.760 9.306 1.230 1.7345 -0.6632 -2.2819 30552TIP3 H248231 2.872 9.208 1.256 0.5830 -2.1032 -2.6128 30553TIP3 OH248232 9.624 2.729 0.622 0.1178 0.6038 -0.5282 30553TIP3 H148233 9.531 2.710 0.635 0.7591 -4.0742 -1.2018 30553TIP3 H248234 9.662 2.719 0.709 0.3241 -0.1615 -0.7026 30554TIP3 OH248235 7.033 4.099 11.507 0.3796 0.3642 -0.1875 30554TIP3 H148236 7.038 4.011 11.471 -0.2922 0.2273 0.0436 30554TIP3 H248237 7.102 4.147 11.461 0.5835 -0.2120 -0.4979 30555TIP3 OH248238 3.419 6.717 4.405 0.1821 0.0878 0.2547 30555TIP3 H148239 3.448 6.797 4.361 -0.5935 0.5575 0.5880 30555TIP3 H248240 3.501 6.672 4.429 0.6460 -0.5193 -2.2048 30556TIP3 OH248241 8.483 5.949 11.443 -0.1252 -0.3173 0.0689 30556TIP3 H148242 8.426 5.932 11.369 -0.0683 -1.1307 0.1966 30556TIP3 H248243 8.482 5.867 11.493 -0.4116 0.3057 1.1322 30557TIP3 OH248244 3.790 1.846 8.934 -0.1021 0.2840 -0.7015 30557TIP3 H148245 3.759 1.792 8.862 1.3957 0.9512 -1.8988 30557TIP3 H248246 3.885 1.835 8.933 -0.0410 0.3444 1.1609 30558TIP3 OH248247 7.208 1.014 8.583 0.4851 -0.1863 -0.6928 30558TIP3 H148248 7.247 1.033 8.497 0.1664 1.4849 -0.5090 30558TIP3 H248249 7.143 1.084 8.595 -0.8283 -1.4997 0.0838 30559TIP3 OH248250 5.983 8.469 12.014 -0.0893 -0.4592 0.3577 30559TIP3 H148251 6.067 8.515 12.010 -0.7722 1.0549 1.9823 30559TIP3 H248252 5.955 8.478 12.106 -1.4610 -1.9942 0.1427 30560TIP3 OH248253 7.268 10.849 9.979 -0.7185 -0.2764 1.0300 30560TIP3 H148254 7.354 10.879 10.006 -1.0301 1.0487 0.6048 30560TIP3 H248255 7.207 10.893 10.038 -1.1381 -0.7931 0.9887 30561TIP3 OH248256 8.154 8.301 4.996 -0.3634 -0.3140 0.0571 30561TIP3 H148257 8.064 8.290 4.964 -0.3891 -0.5493 0.2029 30561TIP3 H248258 8.167 8.395 5.000 -0.0352 -0.2519 -1.5744 30562TIP3 OH248259 6.496 2.896 3.736 0.0186 -1.0223 -0.3179 30562TIP3 H148260 6.414 2.866 3.698 1.2738 0.0781 -4.3772 30562TIP3 H248261 6.563 2.842 3.694 1.5461 -0.1646 0.9192 30563TIP3 OH248262 7.578 8.740 4.297 -0.6079 -0.4329 -0.3234 30563TIP3 H148263 7.639 8.793 4.348 -1.5607 0.6729 -0.2919 30563TIP3 H248264 7.626 8.659 4.279 0.4475 -0.0539 0.6535 30564TIP3 OH248265 8.099 9.719 1.484 -0.0004 -0.0645 0.2606 30564TIP3 H148266 8.179 9.757 1.521 0.2161 -0.8842 0.6488 30564TIP3 H248267 8.045 9.795 1.461 1.3540 0.5251 -1.0720 30565TIP3 OH248268 6.835 5.975 8.791 0.4163 -0.4104 -0.1784 30565TIP3 H148269 6.904 6.003 8.850 -0.1786 0.4212 0.1498 30565TIP3 H248270 6.879 5.961 8.707 1.1643 -1.0404 0.3098 30566TIP3 OH248271 6.568 10.477 1.999 0.0799 -0.2798 0.0839 30566TIP3 H148272 6.517 10.400 2.024 2.3401 -1.3638 1.7033 30566TIP3 H248273 6.647 10.441 1.958 0.8292 1.1827 0.1821 30567TIP3 OH248274 3.483 11.352 11.843 -0.1476 0.4255 -0.2105 30567TIP3 H148275 3.436 11.353 11.759 -0.6165 -0.6011 0.0338 30567TIP3 H248276 3.433 11.293 11.898 -0.1402 1.4981 0.9887 30568TIP3 OH248277 8.126 0.193 8.558 0.0351 0.5405 -0.1317 30568TIP3 H148278 8.065 0.185 8.485 -0.3096 1.4653 0.0394 30568TIP3 H248279 8.076 0.237 8.626 0.3831 -0.2330 0.6371 30569TIP3 OH248280 7.664 6.769 9.483 -0.0517 -0.3532 -0.0949 30569TIP3 H148281 7.663 6.782 9.578 -0.7649 -2.1712 0.1847 30569TIP3 H248282 7.754 6.787 9.458 -0.1071 1.2296 0.7491 30570TIP3 OH248283 4.645 1.610 0.584 -0.6719 -0.4538 -0.2421 30570TIP3 H148284 4.565 1.653 0.552 -0.3256 3.0841 2.9109 30570TIP3 H248285 4.618 1.566 0.664 0.0512 -1.8464 -0.7331 30571TIP3 OH248286 11.344 6.922 1.857 0.2912 -0.4931 -0.4635 30571TIP3 H148287 11.401 6.852 1.825 2.7987 1.4043 -0.4172 30571TIP3 H248288 11.333 6.902 1.951 0.2523 -1.2626 -0.6207 30572TIP3 OH248289 5.583 0.997 3.823 0.8564 0.1661 0.0455 30572TIP3 H148290 5.660 0.945 3.800 0.9419 -0.1128 0.9288 30572TIP3 H248291 5.615 1.087 3.828 1.0765 0.0810 0.1684 30573TIP3 OH248292 0.186 5.075 4.489 0.2677 -0.3623 0.0783 30573TIP3 H148293 0.191 5.132 4.566 0.7263 -1.1567 0.6462 30573TIP3 H248294 0.228 5.125 4.419 1.5630 -0.3855 0.8097 30574TIP3 OH248295 8.212 0.729 2.939 0.0789 0.0035 -0.5783 30574TIP3 H148296 8.174 0.642 2.952 -0.6036 0.4619 0.7520 30574TIP3 H248297 8.296 0.712 2.898 -0.6256 -1.1856 -1.6118 30575TIP3 OH248298 3.086 3.321 12.336 -0.0977 0.3967 -0.0093 30575TIP3 H148299 3.013 3.379 12.357 0.2190 1.1749 -1.0029 30575TIP3 H248300 3.044 3.240 12.306 -0.5462 0.5355 0.2286 30576TIP3 OH248301 4.586 4.642 2.853 -0.0712 0.7472 -0.4169 30576TIP3 H148302 4.676 4.673 2.853 0.4187 -0.5178 1.2096 30576TIP3 H248303 4.588 4.561 2.801 0.0510 0.0119 0.6861 30577TIP3 OH248304 10.874 10.350 3.498 0.0311 0.0970 -0.3413 30577TIP3 H148305 10.843 10.288 3.432 -0.3905 -0.5891 0.4796 30577TIP3 H248306 10.964 10.324 3.515 -0.4002 -0.8731 0.6188 30578TIP3 OH248307 11.252 10.544 8.533 0.2758 -0.2184 0.0132 30578TIP3 H148308 11.229 10.628 8.573 4.0214 0.4761 1.0844 30578TIP3 H248309 11.324 10.564 8.474 2.3708 -2.7845 1.4447 30579TIP3 OH248310 4.173 5.624 2.448 0.1141 0.6228 0.0193 30579TIP3 H148311 4.231 5.629 2.372 0.4972 -1.5138 0.0981 30579TIP3 H248312 4.150 5.531 2.453 0.1610 0.7023 2.5571 30580TIP3 OH248313 5.918 9.672 2.635 -0.5038 -0.2216 -0.3427 30580TIP3 H148314 5.863 9.672 2.713 -0.4083 -0.2797 -0.2744 30580TIP3 H248315 5.858 9.650 2.563 -0.7769 0.7663 -0.4253 30581TIP3 OH248316 10.029 8.740 1.130 0.0921 0.3728 -0.2784 30581TIP3 H148317 9.997 8.692 1.206 0.7368 1.4539 0.7071 30581TIP3 H248318 10.036 8.831 1.160 3.0468 0.4029 -0.7445 30582TIP3 OH248319 5.779 8.547 10.773 0.2890 0.6292 0.3470 30582TIP3 H148320 5.824 8.535 10.689 -0.3621 -2.5629 0.3461 30582TIP3 H248321 5.846 8.527 10.839 -0.1037 -0.3656 0.4556 30583TIP3 OH248322 3.605 6.109 8.780 0.0744 -0.0598 -0.3542 30583TIP3 H148323 3.627 6.031 8.728 -0.5238 -0.6765 0.2842 30583TIP3 H248324 3.676 6.116 8.844 -0.3944 -0.7385 0.2748 30584TIP3 OH248325 5.156 10.364 8.234 -0.0348 -0.1213 -0.1692 30584TIP3 H148326 5.252 10.361 8.229 -0.0526 -2.7812 -0.7594 30584TIP3 H248327 5.137 10.363 8.327 0.4630 1.8064 -0.0041 30585TIP3 OH248328 7.763 0.703 3.193 -0.1578 0.0229 -0.1249 30585TIP3 H148329 7.694 0.759 3.229 0.2564 0.6232 -0.2444 30585TIP3 H248330 7.781 0.639 3.262 1.4335 1.8489 1.2701 30586TIP3 OH248331 6.376 1.574 12.362 -0.1003 0.7795 0.2699 30586TIP3 H148332 6.415 1.590 12.448 0.6773 1.0521 -0.1268 30586TIP3 H248333 6.449 1.547 12.307 -0.5874 0.6470 -0.3207 30587TIP3 OH248334 6.042 5.462 3.427 -0.0811 0.1005 -0.6765 30587TIP3 H148335 6.066 5.419 3.344 3.2219 -0.6768 0.5255 30587TIP3 H248336 5.961 5.419 3.453 0.5864 -2.0518 -1.8810 30588TIP3 OH248337 11.193 11.638 11.105 -0.3082 -0.2101 -0.1211 30588TIP3 H148338 11.160 11.726 11.121 0.5796 0.2233 -0.5660 30588TIP3 H248339 11.127 11.597 11.050 0.6629 1.2467 -2.5425 30589TIP3 OH248340 9.923 6.661 12.625 -0.4483 0.2235 0.4993 30589TIP3 H148341 9.908 6.569 12.601 -0.5506 0.8628 -2.2730 30589TIP3 H248342 10.007 6.683 12.585 -0.6888 1.4803 0.6343 30590TIP3 OH248343 11.504 7.380 1.651 0.3067 0.0715 0.1649 30590TIP3 H148344 11.516 7.340 1.565 -1.0665 1.9184 -0.9581 30590TIP3 H248345 11.483 7.307 1.709 1.9023 -1.3051 -0.8758 30591TIP3 OH248346 9.465 6.935 0.058 0.1979 0.7860 -0.3320 30591TIP3 H148347 9.508 6.864 0.010 -0.5167 -0.1280 0.3477 30591TIP3 H248348 9.371 6.917 0.048 0.0076 1.6389 -0.1521 30592TIP3 OH248349 9.044 1.705 2.816 -0.4955 -0.0721 -0.4468 30592TIP3 H148350 8.963 1.696 2.765 -0.5600 0.0516 -0.3678 30592TIP3 H248351 9.077 1.791 2.792 -0.5835 0.0301 -0.1962 30593TIP3 OH248352 5.519 5.556 12.628 0.1118 -0.7348 0.3999 30593TIP3 H148353 5.440 5.610 12.622 0.3796 -0.4947 -1.3676 30593TIP3 H248354 5.590 5.618 12.643 0.4430 -0.5076 -1.8026 30594TIP3 OH248355 2.002 3.444 2.466 -0.0246 0.2070 -0.0017 30594TIP3 H148356 1.927 3.397 2.430 0.9306 -0.1987 -1.5543 30594TIP3 H248357 1.966 3.498 2.536 -1.5465 -0.9615 0.1610 30595TIP3 OH248358 8.471 7.339 10.720 0.0658 -0.0081 -0.0077 30595TIP3 H148359 8.417 7.262 10.738 -1.1884 1.0224 0.9040 30595TIP3 H248360 8.408 7.410 10.707 1.1828 0.9057 -0.6679 30596TIP3 OH248361 5.236 7.106 3.312 -0.4314 0.9355 -0.0029 30596TIP3 H148362 5.225 7.194 3.276 -1.6230 1.9449 2.6323 30596TIP3 H248363 5.150 7.065 3.300 -0.5740 0.9753 0.8561 30597TIP3 OH248364 0.910 10.787 2.495 -0.4560 -0.0655 0.2524 30597TIP3 H148365 0.859 10.709 2.517 0.2376 -0.1909 1.4819 30597TIP3 H248366 0.846 10.859 2.501 -1.0503 -0.4863 -0.6981 30598TIP3 OH248367 2.235 2.312 12.653 0.7479 -0.3452 -0.7549 30598TIP3 H148368 2.214 2.276 12.739 2.6189 -0.2665 -0.2360 30598TIP3 H248369 2.286 2.390 12.671 -1.0761 1.2212 -1.9325 30599TIP3 OH248370 6.176 4.633 2.659 0.6090 -0.4046 0.3662 30599TIP3 H148371 6.214 4.677 2.583 -0.4909 0.2708 0.1903 30599TIP3 H248372 6.225 4.667 2.734 0.7216 0.0294 0.0949 30600TIP3 OH248373 3.481 11.053 12.189 -0.3600 -0.0342 -0.2156 30600TIP3 H148374 3.460 11.096 12.272 -2.3651 0.5323 -0.9391 30600TIP3 H248375 3.518 11.123 12.135 -1.3129 0.2049 -0.5753 30601TIP3 OH248376 6.987 10.824 10.404 -0.0768 -0.2222 -0.6983 30601TIP3 H148377 6.937 10.856 10.479 0.3505 -1.0450 -0.0386 30601TIP3 H248378 6.922 10.814 10.334 -1.5544 -3.9267 0.9045 30602TIP3 OH248379 1.826 5.437 1.975 0.2959 -0.9272 0.0335 30602TIP3 H148380 1.880 5.379 2.029 0.9068 1.8457 2.6877 30602TIP3 H248381 1.740 5.434 2.016 0.1242 -0.5524 -0.2933 30603TIP3 OH248382 8.952 0.782 11.233 -0.1460 0.6315 -0.1320 30603TIP3 H148383 8.867 0.786 11.277 -1.1585 -0.6615 -1.8812 30603TIP3 H248384 8.964 0.690 11.211 1.1836 0.9676 -0.9429 30604TIP3 OH248385 9.683 2.143 12.939 0.1038 -0.2060 -0.3356 30604TIP3 H148386 9.777 2.145 12.918 -0.0928 0.2088 -1.2351 30604TIP3 H248387 9.646 2.217 12.890 -0.6044 -0.0021 0.4868 30605TIP3 OH248388 7.580 7.618 11.831 0.1853 0.0217 0.2079 30605TIP3 H148389 7.592 7.607 11.736 0.9325 1.3857 0.1186 30605TIP3 H248390 7.645 7.684 11.855 -0.8028 0.5621 1.4704 30606TIP3 OH248391 2.135 6.381 10.003 -0.0104 -0.7305 -0.0320 30606TIP3 H148392 2.156 6.404 10.094 3.7091 -1.4270 -0.5429 30606TIP3 H248393 2.041 6.367 10.003 -0.7829 2.7402 2.8964 30607TIP3 OH248394 6.263 0.445 10.487 0.0134 0.4621 0.3927 30607TIP3 H148395 6.347 0.416 10.525 -0.0979 0.1612 0.4149 30607TIP3 H248396 6.287 0.518 10.429 0.7041 -1.3588 -1.7743 30608TIP3 OH248397 3.133 7.097 2.312 -0.0651 1.0356 -0.3432 30608TIP3 H148398 3.179 7.019 2.344 0.5201 1.4586 -0.1317 30608TIP3 H248399 3.044 7.087 2.346 0.4606 1.3202 1.2213 30609TIP3 OH248400 9.691 6.018 3.530 0.1036 -0.1930 0.1105 30609TIP3 H148401 9.752 6.053 3.466 -1.0608 0.3137 -0.7460 30609TIP3 H248402 9.740 5.948 3.574 1.2844 0.2024 -0.5469 30610TIP3 OH248403 1.828 8.623 1.524 -0.6311 0.3761 0.1307 30610TIP3 H148404 1.916 8.658 1.537 0.1646 -1.8598 1.1763 30610TIP3 H248405 1.831 8.583 1.436 -1.2542 2.0013 -0.6685 30611TIP3 OH248406 0.428 6.384 10.970 0.1780 0.2714 0.1156 30611TIP3 H148407 0.412 6.452 10.904 1.5926 -0.9539 -1.6110 30611TIP3 H248408 0.451 6.306 10.919 0.6319 -0.9482 2.0685 30612TIP3 OH248409 8.070 10.721 9.648 -0.1725 -0.2789 0.0679 30612TIP3 H148410 8.071 10.641 9.700 2.2413 -1.3490 -1.4745 30612TIP3 H248411 8.131 10.779 9.692 0.4089 -0.4563 -0.5033 30613TIP3 OH248412 4.683 0.386 4.296 -0.4809 -0.2245 0.3039 30613TIP3 H148413 4.767 0.403 4.340 -0.4616 -0.2525 0.2779 30613TIP3 H248414 4.636 0.328 4.356 0.0104 -1.2110 -0.2403 30614TIP3 OH248415 0.788 0.060 0.663 0.6187 -0.1628 -0.1508 30614TIP3 H148416 0.837 0.105 0.731 -1.5947 -0.2600 1.6227 30614TIP3 H248417 0.793 0.119 0.587 0.4232 1.5789 1.1248 30615TIP3 OH248418 10.612 1.792 12.733 0.2327 0.4283 -0.5531 30615TIP3 H148419 10.642 1.718 12.680 2.6309 0.8099 0.1913 30615TIP3 H248420 10.592 1.754 12.818 -0.0737 0.4083 -0.6310 30616TIP3 OH248421 9.654 6.800 12.921 0.2979 0.4093 0.5094 30616TIP3 H148422 9.701 6.865 12.868 2.2155 -0.2469 1.3171 30616TIP3 H248423 9.711 6.784 12.996 -1.3696 -0.2713 1.6961 30617TIP3 OH248424 8.650 1.720 0.480 -0.0900 0.1862 -0.8009 30617TIP3 H148425 8.567 1.673 0.467 -0.6492 0.7319 0.5877 30617TIP3 H248426 8.690 1.677 0.555 0.7303 0.1731 -1.2329 30618TIP3 OH248427 5.206 6.998 0.575 -0.0444 -0.0164 0.1867 30618TIP3 H148428 5.153 6.943 0.517 -1.6949 0.9058 0.7224 30618TIP3 H248429 5.177 6.974 0.663 -0.0554 0.9636 0.4669 30619TIP3 OH248430 5.960 4.780 9.733 -0.0174 0.4695 0.2651 30619TIP3 H148431 5.967 4.704 9.675 -1.5533 1.1681 -0.9066 30619TIP3 H248432 6.043 4.828 9.720 0.0183 0.1677 -0.7315 30620TIP3 OH248433 3.989 5.263 11.610 0.2311 0.2961 0.7881 30620TIP3 H148434 4.061 5.325 11.620 0.7390 0.3997 -2.3093 30620TIP3 H248435 4.026 5.178 11.635 0.8853 0.6282 0.9618 30621TIP3 OH248436 10.978 6.744 11.626 -0.1774 -0.5305 0.3052 30621TIP3 H148437 10.973 6.648 11.635 1.1054 -0.9495 -2.4354 30621TIP3 H248438 10.984 6.759 11.532 -2.4349 2.4230 0.4902 30622TIP3 OH248439 1.255 5.360 9.588 -0.0080 -0.6699 0.2421 30622TIP3 H148440 1.281 5.353 9.679 -0.0802 2.3101 0.5963 30622TIP3 H248441 1.163 5.384 9.591 0.1920 0.2524 -0.5582 30623TIP3 OH248442 8.917 6.308 9.227 0.2886 0.6272 -0.1440 30623TIP3 H148443 8.977 6.238 9.201 0.6768 1.2549 -0.9987 30623TIP3 H248444 8.967 6.388 9.215 -0.3301 1.0946 0.3091 30624TIP3 OH248445 11.130 9.452 11.291 0.5524 -0.1938 -0.0418 30624TIP3 H148446 11.050 9.502 11.276 -0.4859 -2.2030 -1.7587 30624TIP3 H248447 11.099 9.364 11.312 2.3198 -0.6050 1.0582 30625TIP3 OH248448 2.340 4.467 0.491 -0.4179 0.3064 -0.0524 30625TIP3 H148449 2.391 4.534 0.445 1.3322 0.0557 1.4007 30625TIP3 H248450 2.395 4.388 0.485 -2.0019 -0.7902 -0.9017 30626TIP3 OH248451 8.718 1.648 12.865 0.0582 -0.4815 -0.1923 30626TIP3 H148452 8.792 1.707 12.847 -1.2035 0.6293 -2.0450 30626TIP3 H248453 8.716 1.642 12.961 1.1274 1.3456 0.0036 30627TIP3 OH248454 6.058 9.952 1.216 0.2988 0.3930 -0.4520 30627TIP3 H148455 6.052 9.862 1.247 0.7808 -0.3391 -2.3050 30627TIP3 H248456 6.145 9.957 1.175 0.5426 1.9089 0.1613 30628TIP3 OH248457 11.673 3.647 3.238 -0.1334 0.5806 0.5622 30628TIP3 H148458 11.611 3.580 3.209 1.4490 -0.3379 -0.8997 30628TIP3 H248459 11.620 3.726 3.251 -1.6514 -0.2887 -0.2060 30629TIP3 OH248460 8.996 3.662 9.218 -0.5265 0.2068 0.7087 30629TIP3 H148461 8.907 3.628 9.229 -0.1937 -0.9709 0.0033 30629TIP3 H248462 9.051 3.601 9.267 -0.1139 0.9954 1.2397 30630TIP3 OH248463 6.052 9.137 3.422 -0.2998 0.1474 -0.2577 30630TIP3 H148464 6.138 9.114 3.389 0.4283 2.4464 -0.1324 30630TIP3 H248465 5.991 9.087 3.367 1.0580 -0.8104 -0.9539 30631TIP3 OH248466 8.694 8.042 2.594 -0.6628 -0.6401 0.1658 30631TIP3 H148467 8.630 8.091 2.541 0.2775 1.4258 0.8245 30631TIP3 H248468 8.767 8.027 2.535 -0.8265 -0.9991 0.0511 30632TIP3 OH248469 7.716 0.487 11.141 -0.0857 0.0237 -0.2040 30632TIP3 H148470 7.628 0.459 11.119 0.8496 -1.7562 -2.0026 30632TIP3 H248471 7.753 0.519 11.058 0.5763 2.0063 0.7701 30633TIP3 OH248472 9.828 11.368 2.459 0.3517 0.1849 0.3509 30633TIP3 H148473 9.800 11.425 2.530 -1.6656 -0.6258 0.2972 30633TIP3 H248474 9.923 11.361 2.469 0.0869 -0.4847 3.4397 30634TIP3 OH248475 3.816 3.450 3.268 -0.2037 0.1072 -0.5916 30634TIP3 H148476 3.786 3.360 3.284 0.1854 0.0789 -0.0006 30634TIP3 H248477 3.736 3.502 3.268 -0.2929 -0.0179 0.6191 30635TIP3 OH248478 3.942 9.964 12.607 -0.1999 -0.5553 0.8537 30635TIP3 H148479 3.990 10.023 12.665 -0.3908 -0.0777 0.5330 30635TIP3 H248480 3.884 9.915 12.665 0.6702 -1.1524 1.2468 30636TIP3 OH248481 8.154 9.057 12.702 0.1660 0.6006 -0.3404 30636TIP3 H148482 8.119 8.975 12.739 -0.8919 1.4840 0.6864 30636TIP3 H248483 8.248 9.043 12.700 0.1581 0.0167 1.5385 30637TIP3 OH248484 2.768 1.106 0.664 -0.5670 -0.7082 0.1178 30637TIP3 H148485 2.821 1.124 0.742 -1.7931 -0.8860 1.0334 30637TIP3 H248486 2.760 1.191 0.621 -1.1128 -0.2867 1.0145 30638TIP3 OH248487 2.594 0.888 1.154 -0.7330 -0.5124 0.0128 30638TIP3 H148488 2.657 0.956 1.178 -1.1223 -0.2870 0.4155 30638TIP3 H248489 2.589 0.892 1.059 -1.8409 1.0354 0.0865 30639TIP3 OH248490 3.549 11.828 2.832 0.2796 -0.0499 0.0266 30639TIP3 H148491 3.464 11.872 2.838 0.3646 0.1152 0.0270 30639TIP3 H248492 3.604 11.876 2.894 0.5654 0.2835 -0.4751 30640TIP3 OH248493 7.871 1.513 12.073 -0.0412 -0.6209 0.1632 30640TIP3 H148494 7.796 1.479 12.121 -0.0825 -3.3822 -1.6207 30640TIP3 H248495 7.915 1.435 12.039 2.9948 0.9426 0.1435 30641TIP3 OH248496 7.857 9.946 1.404 -0.2317 0.5367 0.1635 30641TIP3 H148497 7.762 9.940 1.419 -0.1413 -1.6192 0.1076 30641TIP3 H248498 7.887 10.007 1.472 -1.3573 -0.6133 1.7894 30642TIP3 OH248499 3.783 3.596 4.184 -0.2225 -0.0943 0.1100 30642TIP3 H148500 3.860 3.628 4.229 -1.0582 1.9862 0.1589 30642TIP3 H248501 3.745 3.532 4.244 -0.3850 1.3775 1.6294 30643TIP3 OH248502 3.498 6.623 1.244 0.0820 0.1062 0.1383 30643TIP3 H148503 3.422 6.680 1.256 0.2655 0.3079 0.3598 30643TIP3 H248504 3.560 6.676 1.194 0.4925 0.3205 0.8615 30644TIP3 OH248505 1.512 8.179 1.424 0.1718 -0.0952 0.7004 30644TIP3 H148506 1.419 8.195 1.438 0.1777 0.1949 0.4290 30644TIP3 H248507 1.516 8.092 1.383 -0.1121 0.5728 -0.8128 30645TIP3 OH248508 0.321 11.195 12.746 -0.2436 -0.3549 -0.3237 30645TIP3 H148509 0.388 11.225 12.685 -0.5691 0.9112 -0.0931 30645TIP3 H248510 0.357 11.115 12.785 1.1430 0.3053 -0.1959 30646TIP3 OH248511 8.463 10.925 3.669 0.4387 0.4493 0.3339 30646TIP3 H148512 8.503 10.935 3.755 -1.1230 -0.6169 1.2427 30646TIP3 H248513 8.380 10.972 3.675 0.0855 -0.0469 -0.4298 30647TIP3 OH248514 4.777 1.850 0.587 -0.3448 0.3019 -0.1367 30647TIP3 H148515 4.752 1.760 0.608 -0.5367 0.3125 -0.3220 30647TIP3 H248516 4.717 1.877 0.518 0.3184 0.2422 -0.7578 30648TIP3 OH248517 8.043 6.906 1.587 -1.0033 -0.2209 -0.0610 30648TIP3 H148518 8.103 6.872 1.653 -0.3661 -1.2724 -1.1501 30648TIP3 H248519 7.987 6.968 1.635 -0.7242 -1.1339 1.5005 30649TIP3 OH248520 5.234 8.492 11.240 0.7268 0.2658 0.3132 30649TIP3 H148521 5.309 8.550 11.240 1.2936 -0.4508 0.9355 30649TIP3 H248522 5.239 8.445 11.323 -0.7070 0.5741 0.6044 30650TIP3 OH248523 10.790 10.067 0.040 0.9597 0.4600 -0.3314 30650TIP3 H148524 10.839 10.008 0.097 0.9390 0.5601 -0.2102 30650TIP3 H248525 10.770 10.143 0.094 0.4395 0.3039 -0.2931 30651TIP3 OH248526 1.197 7.559 10.369 0.0227 -0.5964 0.6398 30651TIP3 H148527 1.122 7.543 10.427 -0.7053 0.3325 -0.0133 30651TIP3 H248528 1.221 7.650 10.385 2.6490 -1.5096 2.6472 30652TIP3 OH248529 10.496 1.675 10.295 -0.3446 -0.0821 -0.2022 30652TIP3 H148530 10.554 1.599 10.290 -1.5390 -1.1157 0.8025 30652TIP3 H248531 10.432 1.661 10.224 0.2285 0.7316 -0.9070 30653TIP3 OH248532 1.871 1.685 4.546 0.1763 -0.3018 -0.3627 30653TIP3 H148533 1.788 1.650 4.511 0.5810 0.1979 -1.9127 30653TIP3 H248534 1.896 1.623 4.615 -0.0319 -2.0970 -1.8116 30654TIP3 OH248535 2.922 5.502 9.600 0.8256 0.1571 0.1634 30654TIP3 H148536 2.839 5.454 9.602 0.3772 0.8883 -0.6455 30654TIP3 H248537 2.948 5.507 9.692 -0.7995 1.2423 0.6040 30655TIP3 OH248538 1.604 10.345 0.713 -0.0515 -0.7635 0.8529 30655TIP3 H148539 1.694 10.316 0.727 0.1717 -0.4294 0.1284 30655TIP3 H248540 1.611 10.419 0.653 -0.8878 -1.3594 -0.0038 30656TIP3 OH248541 6.884 9.236 4.009 -0.8672 -0.0968 -0.5076 30656TIP3 H148542 6.917 9.284 4.085 -0.0912 -2.0073 0.4194 30656TIP3 H248543 6.940 9.264 3.937 -0.8174 0.8210 -0.1200 30657TIP3 OH248544 9.370 6.944 10.146 -0.0407 -0.3519 0.2229 30657TIP3 H148545 9.430 7.011 10.179 -0.2443 -0.8553 1.6848 30657TIP3 H248546 9.427 6.875 10.113 0.2388 -0.9796 1.9120 30658TIP3 OH248547 9.314 11.331 10.042 -0.8317 -0.7974 0.3925 30658TIP3 H148548 9.340 11.279 10.118 -1.1456 0.3552 1.3097 30658TIP3 H248549 9.268 11.268 9.986 0.8602 -2.0581 0.3329 30659TIP3 OH248550 9.376 11.277 3.687 0.2682 0.4882 0.2252 30659TIP3 H148551 9.440 11.302 3.620 -0.1424 -0.7249 -0.6640 30659TIP3 H248552 9.293 11.273 3.640 -0.0175 -0.4721 0.7884 30660TIP3 OH248553 10.427 3.216 4.013 0.6666 -0.3166 -0.2382 30660TIP3 H148554 10.478 3.294 3.995 0.2830 0.7291 2.6721 30660TIP3 H248555 10.339 3.236 3.979 0.5694 0.5601 0.4938 30661TIP3 OH248556 5.939 8.503 10.558 0.2415 -0.3912 -0.0141 30661TIP3 H148557 5.922 8.432 10.497 -0.8648 -0.7524 0.6863 30661TIP3 H248558 5.978 8.572 10.505 1.8211 -1.6783 -0.6310 30662TIP3 OH248559 3.451 0.047 1.983 0.4832 0.0970 0.3697 30662TIP3 H148560 3.493 0.041 1.897 -0.3466 -2.1053 0.0648 30662TIP3 H248561 3.483 0.130 2.019 0.5199 1.3123 -2.2105 30663TIP3 OH248562 5.044 8.681 11.003 0.0265 -0.3588 -0.6954 30663TIP3 H148563 5.081 8.729 10.929 2.0493 0.9797 1.0522 30663TIP3 H248564 5.100 8.604 11.013 -0.7748 -1.0019 -1.0651 30664TIP3 OH248565 0.087 2.994 4.744 0.2157 0.1158 -0.7951 30664TIP3 H148566 0.025 2.954 4.804 1.0055 0.1903 0.0801 30664TIP3 H248567 0.164 3.012 4.797 1.0941 -0.2117 -1.9258 30665TIP3 OH248568 4.006 1.933 12.020 0.1967 0.3324 -0.1853 30665TIP3 H148569 4.051 2.014 12.045 -0.9715 1.0680 -0.4198 30665TIP3 H248570 3.959 1.906 12.099 -0.2894 0.4754 -0.4266 30666TIP3 OH248571 0.858 1.898 11.815 -0.1540 0.0344 0.0509 30666TIP3 H148572 0.836 1.971 11.758 -1.6471 -0.2456 0.2083 30666TIP3 H248573 0.915 1.842 11.763 -0.5507 0.3684 -0.7568 30667TIP3 OH248574 5.519 10.752 10.496 -0.0629 -0.1392 -0.2499 30667TIP3 H148575 5.597 10.738 10.550 0.5684 1.0175 -0.8105 30667TIP3 H248576 5.514 10.847 10.487 -0.6314 -0.2756 -1.5300 30668TIP3 OH248577 11.544 0.602 3.023 0.2679 -0.1693 -0.1342 30668TIP3 H148578 11.449 0.594 3.012 0.1091 -0.0277 0.9670 30668TIP3 H248579 11.562 0.562 3.108 1.7280 -3.5262 -1.8290 30669TIP3 OH248580 10.055 4.473 3.235 -0.6837 -0.1724 -0.2226 30669TIP3 H148581 10.030 4.557 3.196 0.9602 0.2262 -0.5222 30669TIP3 H248582 9.975 4.421 3.234 -1.1821 0.5409 -2.2930 30670TIP3 OH248583 7.572 2.452 0.634 -0.8241 -0.3847 -0.1623 30670TIP3 H148584 7.587 2.395 0.559 -1.2503 -1.0602 0.2587 30670TIP3 H248585 7.634 2.524 0.622 -1.8278 0.2493 -1.8858 30671TIP3 OH248586 4.306 11.008 10.950 -0.1781 -0.2345 0.7293 30671TIP3 H148587 4.339 11.044 11.032 0.3216 -0.0944 0.4717 30671TIP3 H248588 4.264 11.082 10.906 0.4965 -0.0467 0.3815 30672TIP3 OH248589 10.138 11.100 1.935 -0.0596 -0.1359 0.4949 30672TIP3 H148590 10.082 11.136 1.866 1.7669 0.1051 -0.9381 30672TIP3 H248591 10.080 11.043 1.985 -1.3005 -0.9102 -1.6857 30673TIP3 OH248592 4.364 0.309 9.857 -0.0671 0.2252 -0.0197 30673TIP3 H148593 4.362 0.330 9.950 -0.1117 0.6672 -0.1149 30673TIP3 H248594 4.300 0.369 9.818 -0.3028 -0.1946 -0.2900 30674TIP3 OH248595 9.117 7.928 8.805 0.3660 0.7941 -0.1434 30674TIP3 H148596 9.148 7.847 8.845 -2.1607 -0.4347 -0.4942 30674TIP3 H248597 9.180 7.994 8.833 0.8823 -0.7251 2.6359 30675TIP3 OH248598 2.856 8.873 4.909 -0.1618 -0.2614 0.1559 30675TIP3 H148599 2.894 8.786 4.918 1.0369 0.1722 -0.4524 30675TIP3 H248600 2.793 8.864 4.838 -0.9366 -0.8990 0.9035 30676TIP3 OH248601 5.780 2.503 2.568 0.3761 -0.4374 -0.1635 30676TIP3 H148602 5.816 2.523 2.482 0.3457 0.6684 0.0663 30676TIP3 H248603 5.686 2.490 2.553 0.5905 -1.6911 -0.5088 30677TIP3 OH248604 10.672 8.460 2.337 0.5843 -0.4592 0.4259 30677TIP3 H148605 10.713 8.431 2.419 2.9682 -1.1311 -0.8958 30677TIP3 H248606 10.718 8.410 2.269 -1.9709 -0.6329 -1.2848 30678TIP3 OH248607 9.386 9.193 9.951 -0.1686 0.2776 0.0213 30678TIP3 H148608 9.426 9.154 10.029 -0.2069 -0.0097 -0.1018 30678TIP3 H248609 9.348 9.119 9.903 0.0703 0.4196 -0.3954 30679TIP3 OH248610 7.120 6.821 0.791 -0.4681 -0.1346 -0.2801 30679TIP3 H148611 7.062 6.869 0.733 -1.4659 0.9592 1.5211 30679TIP3 H248612 7.185 6.885 0.819 1.1318 -1.1177 -1.5558 30680TIP3 OH248613 6.720 0.185 1.093 -0.0795 -0.0549 -0.3341 30680TIP3 H148614 6.667 0.265 1.093 -1.1212 -0.7285 0.5360 30680TIP3 H248615 6.810 0.217 1.101 -0.4582 1.0418 -0.2489 30681TIP3 OH248616 5.680 10.537 9.791 0.1536 -0.5343 -0.0090 30681TIP3 H148617 5.723 10.600 9.733 2.4026 -1.5272 0.4644 30681TIP3 H248618 5.733 10.458 9.782 -1.2124 -1.6135 1.1897 30682TIP3 OH248619 9.868 0.246 4.166 -0.0226 -0.2653 0.2583 30682TIP3 H148620 9.800 0.179 4.170 0.0460 -0.5344 -1.7940 30682TIP3 H248621 9.948 0.201 4.192 -0.4382 -0.1732 1.8029 30683TIP3 OH248622 2.019 6.218 3.763 0.3674 0.5218 -0.8672 30683TIP3 H148623 1.941 6.173 3.730 -0.6985 1.4985 0.1859 30683TIP3 H248624 2.031 6.183 3.851 0.2425 1.3786 -0.4931 30684TIP3 OH248625 8.418 5.347 11.903 0.4157 0.5582 -0.6933 30684TIP3 H148626 8.486 5.400 11.862 0.3646 1.9132 0.8483 30684TIP3 H248627 8.425 5.367 11.997 0.6464 -2.4696 0.0708 30685TIP3 OH248628 0.018 6.481 8.763 -0.1117 -0.3521 0.3320 30685TIP3 H148629 0.098 6.444 8.800 -0.1399 0.2613 1.0392 30685TIP3 H248630 0.010 6.442 8.676 0.9716 -0.3852 0.2436 30686TIP3 OH248631 8.852 0.731 10.948 0.1345 -0.3955 0.3773 30686TIP3 H148632 8.776 0.750 11.004 0.1533 2.0622 -0.3356 30686TIP3 H248633 8.896 0.815 10.937 1.1916 -1.1534 -1.8155 30687TIP3 OH248634 2.269 9.620 4.107 -0.4282 0.2842 -0.2279 30687TIP3 H148635 2.360 9.632 4.136 -0.3665 -1.1432 0.2423 30687TIP3 H248636 2.261 9.675 4.030 0.9504 0.1672 -0.4778 30688TIP3 OH248637 0.239 2.986 8.701 0.2633 0.2517 -0.2912 30688TIP3 H148638 0.307 2.964 8.638 -0.3984 -1.9700 -0.3213 30688TIP3 H248639 0.176 2.913 8.695 -1.2809 1.4104 0.8844 30689TIP3 OH248640 11.641 0.907 9.595 0.3435 -0.4816 -0.2322 30689TIP3 H148641 11.615 0.860 9.675 0.3874 -2.0159 -1.0749 30689TIP3 H248642 11.572 0.971 9.582 0.4692 -0.0134 1.1699 30690TIP3 OH248643 5.926 11.797 10.843 0.3646 -0.3616 -0.0356 30690TIP3 H148644 6.006 11.774 10.796 -0.1396 -1.3192 -0.4572 30690TIP3 H248645 5.919 11.732 10.913 0.1718 -0.0335 0.2536 30691TIP3 OH248646 9.208 3.376 2.147 0.3178 -0.1977 -0.5336 30691TIP3 H148647 9.221 3.461 2.104 0.8921 0.3575 0.6955 30691TIP3 H248648 9.121 3.382 2.187 0.6840 0.1454 0.2423 30692TIP3 OH248649 5.170 5.749 11.669 0.2260 0.0188 0.5920 30692TIP3 H148650 5.253 5.774 11.628 -0.5002 0.6087 -0.5680 30692TIP3 H248651 5.138 5.677 11.616 -0.3612 0.2896 0.5698 30693TIP3 OH248652 2.448 4.137 4.152 -0.1968 0.6209 -0.0096 30693TIP3 H148653 2.419 4.201 4.217 -0.9906 -1.2556 1.5495 30693TIP3 H248654 2.537 4.115 4.178 -0.0549 0.8128 -0.3295 30694TIP3 OH248655 10.364 4.625 3.752 0.3656 0.2680 -0.1623 30694TIP3 H148656 10.445 4.585 3.785 -0.4256 -0.1165 1.4089 30694TIP3 H248657 10.380 4.638 3.659 1.3300 -2.1553 -0.4224 30695TIP3 OH248658 9.613 5.774 12.971 -0.0059 0.2751 0.2153 30695TIP3 H148659 9.557 5.841 13.010 -0.4581 0.8332 -1.3384 30695TIP3 H248660 9.651 5.816 12.894 1.4494 -0.5577 0.4435 30696TIP3 OH248661 10.061 0.600 9.646 -0.5792 0.1744 0.4747 30696TIP3 H148662 9.975 0.622 9.609 -0.3105 0.4337 -0.0062 30696TIP3 H248663 10.123 0.652 9.594 -0.0216 -0.9004 0.0394 30697TIP3 OH248664 5.969 1.176 0.687 -0.3814 0.2216 0.1591 30697TIP3 H148665 5.997 1.268 0.681 -0.2995 0.1571 -0.5521 30697TIP3 H248666 5.973 1.156 0.781 3.7031 -0.3326 0.0285 30698TIP3 OH248667 11.578 10.254 0.909 0.0441 0.2424 0.4990 30698TIP3 H148668 11.496 10.243 0.860 0.4467 -0.8989 0.0520 30698TIP3 H248669 11.555 10.234 1.000 0.0709 -1.3429 0.1822 30699TIP3 OH248670 4.524 3.546 11.568 0.3759 -0.2736 -1.0220 30699TIP3 H148671 4.587 3.538 11.639 -0.2134 2.4748 -0.0693 30699TIP3 H248672 4.464 3.472 11.581 1.3606 -0.8991 0.1770 30700TIP3 OH248673 7.539 10.864 0.086 0.0817 0.3655 0.8858 30700TIP3 H148674 7.483 10.931 0.125 0.4220 1.4202 -0.3873 30700TIP3 H248675 7.489 10.831 0.012 1.0909 1.3048 -0.2545 30701TIP3 OH248676 10.238 1.438 8.595 0.7581 0.3282 -0.0774 30701TIP3 H148677 10.314 1.396 8.636 0.5167 1.3411 1.4782 30701TIP3 H248678 10.166 1.375 8.609 0.8958 0.2210 0.1605 30702TIP3 OH248679 1.568 6.538 11.906 0.2965 0.0468 0.1216 30702TIP3 H148680 1.506 6.491 11.851 0.9414 -1.0761 0.3107 30702TIP3 H248681 1.548 6.630 11.892 0.8377 -0.1532 -2.4980 30703TIP3 OH248682 7.848 3.125 9.736 0.1489 0.3760 0.7179 30703TIP3 H148683 7.906 3.068 9.786 0.9632 -3.2761 -3.7403 30703TIP3 H248684 7.765 3.077 9.732 0.0864 0.5642 -1.1964 30704TIP3 OH248685 10.376 0.797 2.114 0.1856 -0.5136 0.0606 30704TIP3 H148686 10.429 0.874 2.093 -1.0497 0.5473 0.6684 30704TIP3 H248687 10.439 0.732 2.145 1.0293 1.3861 2.6825 30705TIP3 OH248688 8.009 11.698 4.231 0.4919 0.5192 0.2728 30705TIP3 H148689 7.950 11.671 4.301 0.3152 1.1201 0.3586 30705TIP3 H248690 8.085 11.734 4.276 0.8310 -0.0375 0.1595 30706TIP3 OH248691 3.545 1.199 10.111 -0.9849 0.2974 -0.4319 30706TIP3 H148692 3.548 1.107 10.083 -0.5129 -0.4500 1.8462 30706TIP3 H248693 3.635 1.218 10.139 -0.5516 2.1680 -2.7915 30707TIP3 OH248694 8.013 0.419 3.718 -0.1010 0.0626 -0.2117 30707TIP3 H148695 8.055 0.433 3.802 -2.3977 -1.2267 1.2370 30707TIP3 H248696 8.023 0.503 3.672 1.4798 0.6743 1.1611 30708TIP3 OH248697 7.784 8.091 2.563 -0.0312 0.3070 0.1610 30708TIP3 H148698 7.813 8.083 2.472 1.0905 -0.6227 0.5772 30708TIP3 H248699 7.813 8.179 2.590 1.1007 -0.0406 0.1116 30709TIP3 OH248700 3.339 6.353 3.718 0.3443 -0.0922 0.1266 30709TIP3 H148701 3.395 6.276 3.710 -0.5158 -0.7779 0.4774 30709TIP3 H248702 3.251 6.320 3.699 -0.0176 0.8491 0.1067 30710TIP3 OH248703 8.544 2.044 10.844 -0.2256 0.0377 -0.4704 30710TIP3 H148704 8.613 2.105 10.866 0.2093 -0.6479 0.1149 30710TIP3 H248705 8.504 2.021 10.928 -1.6331 0.9434 -0.8469 30711TIP3 OH248706 4.100 5.398 0.805 -0.3654 -0.2867 -0.2767 30711TIP3 H148707 4.158 5.361 0.871 0.3638 0.3716 -0.5362 30711TIP3 H248708 4.015 5.404 0.848 -1.4194 -5.0439 -1.0832 30712TIP3 OH248709 2.489 8.314 12.608 -0.9185 0.0351 -1.2236 30712TIP3 H148710 2.572 8.357 12.627 -1.3682 0.7836 -0.9478 30712TIP3 H248711 2.502 8.223 12.636 0.2048 -0.1600 -2.2825 30713TIP3 OH248712 1.817 4.059 2.657 -0.1186 0.3303 0.2897 30713TIP3 H148713 1.729 4.094 2.665 -0.8594 -1.1475 -0.8362 30713TIP3 H248714 1.838 4.027 2.744 -1.6881 -1.4279 0.0940 30714TIP3 OH248715 4.346 0.276 12.316 0.4193 0.6189 0.2617 30714TIP3 H148716 4.345 0.290 12.221 -0.1664 0.8593 0.3018 30714TIP3 H248717 4.254 0.270 12.341 0.5808 -1.2109 0.5617 30715TIP3 OH248718 8.264 8.711 9.855 -0.0274 -0.0963 0.3879 30715TIP3 H148719 8.289 8.702 9.764 -3.1580 -1.4668 -0.4831 30715TIP3 H248720 8.196 8.778 9.855 0.2372 0.2159 1.8076 30716TIP3 OH248721 11.540 11.533 3.481 -0.1943 -0.9334 -0.1921 30716TIP3 H148722 11.623 11.490 3.502 -0.5379 -1.2027 0.6483 30716TIP3 H248723 11.474 11.464 3.489 -0.4203 -0.9315 -1.6995 30717TIP3 OH248724 10.899 10.445 8.888 0.3482 0.4867 0.0418 30717TIP3 H148725 10.893 10.378 8.956 1.9917 -0.7597 -0.9747 30717TIP3 H248726 10.992 10.454 8.872 0.2412 3.4829 0.5165 30718TIP3 OH248727 11.701 1.809 10.874 0.0089 -0.2405 -0.2626 30718TIP3 H148728 11.743 1.894 10.886 -0.8526 0.3751 -1.4389 30718TIP3 H248729 11.699 1.771 10.962 -0.7420 1.4917 0.5173 30719TIP3 OH248730 7.408 -0.004 9.445 0.2818 -0.0200 0.0538 30719TIP3 H148731 7.398 -0.058 9.524 -3.5196 -0.4083 -0.4730 30719TIP3 H248732 7.423 0.084 9.478 0.7162 -0.4777 1.1346 30720TIP3 OH248733 7.026 0.845 9.677 0.2307 0.6377 -0.3195 30720TIP3 H148734 7.053 0.784 9.609 1.9357 2.6966 -1.6262 30720TIP3 H248735 7.050 0.801 9.759 -0.9025 -1.4353 -1.0190 30721TIP3 OH248736 10.185 8.279 10.323 -0.6294 -0.5465 0.4608 30721TIP3 H148737 10.093 8.257 10.334 -0.2357 -1.9958 0.9903 30721TIP3 H248738 10.224 8.203 10.281 0.0702 0.6325 -1.1579 30722TIP3 OH248739 3.756 4.916 11.903 0.4343 0.0642 0.7393 30722TIP3 H148740 3.712 4.988 11.949 -0.5744 0.4005 -0.6886 30722TIP3 H248741 3.703 4.901 11.825 1.6539 -1.0189 0.0758 30723TIP3 OH248742 2.668 10.587 2.467 -0.5281 -0.4428 0.3623 30723TIP3 H148743 2.588 10.540 2.492 -1.5565 0.1629 -1.5789 30723TIP3 H248744 2.737 10.546 2.519 -1.5684 -3.2551 -0.3016 30724TIP3 OH248745 8.007 2.856 11.988 0.1014 -0.7509 0.1188 30724TIP3 H148746 7.933 2.913 11.968 0.6126 -0.5228 -1.2025 30724TIP3 H248747 8.069 2.872 11.917 0.6185 -2.3224 0.1902 30725TIP3 OH248748 0.070 11.158 2.283 0.2240 0.0376 0.6133 30725TIP3 H148749 0.005 11.144 2.214 0.3699 -0.3591 0.5516 30725TIP3 H248750 0.021 11.146 2.365 0.2858 -0.5909 0.5633 30726TIP3 OH248751 7.862 0.042 2.531 -0.3116 0.0743 0.2065 30726TIP3 H148752 7.832 0.118 2.483 -0.0348 -0.3691 -0.6954 30726TIP3 H248753 7.930 0.075 2.589 -0.9890 0.6987 0.6552 30727TIP3 OH248754 5.530 9.292 10.126 -0.5122 1.0728 -0.2148 30727TIP3 H148755 5.447 9.259 10.091 0.5745 -1.6065 -0.5283 30727TIP3 H248756 5.596 9.232 10.091 1.3191 1.8401 1.7172 30728TIP3 OH248757 7.130 8.727 9.950 1.0630 -0.3349 -0.1835 30728TIP3 H148758 7.049 8.699 9.993 0.5613 0.6159 -0.4826 30728TIP3 H248759 7.103 8.746 9.860 1.8217 -0.9422 -0.5492 30729TIP3 OH248760 7.265 1.316 1.703 0.1754 -0.1439 -0.5399 30729TIP3 H148761 7.244 1.388 1.763 0.0003 0.0999 -0.8912 30729TIP3 H248762 7.185 1.302 1.653 0.7290 0.5781 -1.6660 30730TIP3 OH248763 4.720 3.082 0.006 0.1222 -0.0989 -0.0163 30730TIP3 H148764 4.702 3.029 0.083 -1.1551 0.9715 0.4582 30730TIP3 H248765 4.703 3.172 0.034 -2.6794 0.1607 -2.1014 30731TIP3 OH248766 4.302 1.059 8.169 -0.3942 0.1651 -0.5710 30731TIP3 H148767 4.223 1.028 8.213 -1.0894 0.5632 -1.4956 30731TIP3 H248768 4.292 1.154 8.165 0.7657 0.3627 0.4478 30732TIP3 OH248769 8.646 8.995 3.570 0.0351 0.1464 0.1221 30732TIP3 H148770 8.574 9.022 3.627 1.0950 0.7638 1.2105 30732TIP3 H248771 8.604 8.941 3.503 -1.1903 -1.2433 1.8915 30733TIP3 OH248772 3.717 6.946 0.329 0.1101 -0.0861 0.0872 30733TIP3 H148773 3.777 6.895 0.383 0.7344 2.3874 1.9072 30733TIP3 H248774 3.633 6.901 0.339 1.0976 -2.1528 -0.4533 30734TIP3 OH248775 3.660 7.969 1.381 0.2626 -0.2923 0.0728 30734TIP3 H148776 3.668 7.990 1.288 1.1557 -1.4536 -0.1251 30734TIP3 H248777 3.591 8.028 1.412 1.6527 1.9086 -0.7542 30735TIP3 OH248778 8.145 11.258 4.007 -0.3864 0.2535 0.0838 30735TIP3 H148779 8.222 11.224 3.964 -0.0258 0.6046 0.4408 30735TIP3 H248780 8.108 11.321 3.945 0.2951 0.9740 0.3983 30736TIP3 OH248781 11.096 4.863 12.397 -0.3444 0.1588 0.7935 30736TIP3 H148782 11.107 4.937 12.457 -0.2694 2.0161 -1.3848 30736TIP3 H248783 11.126 4.896 12.312 0.3618 -2.6148 -0.1476 30737TIP3 OH248784 2.767 10.005 2.731 -0.2298 -0.0161 0.1869 30737TIP3 H148785 2.682 10.042 2.708 0.0156 0.5465 0.1847 30737TIP3 H248786 2.829 10.050 2.674 0.0607 -0.4971 0.1184 30738TIP3 OH248787 11.320 6.785 12.496 -0.4325 -0.5437 -0.3449 30738TIP3 H148788 11.344 6.694 12.475 -0.3967 -0.9775 1.4159 30738TIP3 H248789 11.239 6.777 12.547 1.0375 0.1587 2.2566 30739TIP3 OH248790 6.115 10.270 9.559 -0.7242 0.5061 -0.1051 30739TIP3 H148791 6.170 10.218 9.618 -1.0670 0.6298 0.3232 30739TIP3 H248792 6.051 10.208 9.525 -2.5278 1.0609 2.0882 30740TIP3 OH248793 9.977 7.805 11.469 -0.9861 0.3131 0.9399 30740TIP3 H148794 9.984 7.727 11.523 2.1031 0.6975 1.2574 30740TIP3 H248795 10.045 7.795 11.403 -1.3162 2.1900 0.2580 30741TIP3 OH248796 4.891 2.469 9.653 0.3192 -0.0695 0.1047 30741TIP3 H148797 4.947 2.456 9.577 1.7449 0.7146 0.9679 30741TIP3 H248798 4.822 2.528 9.623 0.4061 -0.3975 -0.7669 30742TIP3 OH248799 8.346 10.361 3.179 0.0254 -0.0961 0.2990 30742TIP3 H148800 8.283 10.310 3.229 -0.4092 1.4849 1.4507 30742TIP3 H248801 8.330 10.452 3.206 -0.1113 0.8328 -2.6061 30743TIP3 OH248802 0.813 0.760 1.372 0.1543 0.4761 -0.4851 30743TIP3 H148803 0.762 0.837 1.348 -1.0227 -0.5722 -1.4980 30743TIP3 H248804 0.903 0.783 1.350 -0.3832 1.0124 -2.2546 30744TIP3 OH248805 7.194 5.576 2.294 -0.1463 -0.0482 0.7577 30744TIP3 H148806 7.243 5.521 2.356 -0.1439 1.1210 1.8440 30744TIP3 H248807 7.104 5.575 2.327 -0.4590 -0.6156 -0.0972 30745TIP3 OH248808 0.066 8.820 8.728 0.0601 -0.6008 0.0408 30745TIP3 H148809 -0.023 8.851 8.710 0.2487 -0.4989 -0.7709 30745TIP3 H248810 0.110 8.823 8.643 0.9145 -0.4205 0.4778 30746TIP3 OH248811 5.224 2.553 3.047 0.4517 0.4104 -0.2477 30746TIP3 H148812 5.150 2.523 3.100 0.7688 -0.0523 -0.0650 30746TIP3 H248813 5.264 2.473 3.013 2.3005 0.5004 1.5706 30747TIP3 OH248814 4.191 6.126 1.065 0.3116 -0.0324 -0.2268 30747TIP3 H148815 4.249 6.198 1.039 -0.1518 0.6378 0.5506 30747TIP3 H248816 4.114 6.136 1.008 1.0225 -1.0811 -1.4448 30748TIP3 OH248817 6.157 6.755 10.267 0.2924 0.4014 -0.5635 30748TIP3 H148818 6.182 6.831 10.215 -0.9966 0.2925 -1.3777 30748TIP3 H248819 6.073 6.727 10.231 0.4716 -1.0807 0.0719 30749TIP3 OH248820 2.129 6.628 11.121 0.8933 0.4880 -0.3862 30749TIP3 H148821 2.063 6.585 11.066 1.0105 2.6414 -2.3310 30749TIP3 H248822 2.204 6.570 11.119 0.1245 -0.5264 -0.6556 30750TIP3 OH248823 7.001 11.835 10.924 0.9181 0.4914 0.0489 30750TIP3 H148824 7.068 11.771 10.899 -0.7635 -1.2359 -0.3147 30750TIP3 H248825 6.987 11.820 11.017 -1.1809 -1.4977 -0.4915 30751TIP3 OH248826 4.947 0.410 3.139 0.4830 0.0966 -0.2603 30751TIP3 H148827 4.928 0.500 3.165 0.0732 -0.3844 1.2137 30751TIP3 H248828 4.870 0.360 3.167 0.9293 -0.7844 -0.5759 30752TIP3 OH248829 6.846 7.474 4.066 0.1641 0.3975 -0.0286 30752TIP3 H148830 6.901 7.472 3.987 0.1678 -1.2719 -0.0264 30752TIP3 H248831 6.759 7.448 4.034 0.4529 -1.6222 0.6684 30753TIP3 OH248832 5.561 0.158 1.290 0.4488 0.5837 -0.2769 30753TIP3 H148833 5.568 0.064 1.274 1.7295 0.5005 0.6477 30753TIP3 H248834 5.526 0.194 1.209 -2.6888 -0.9818 0.2017 30754TIP3 OH248835 11.096 6.442 10.069 0.6000 0.3301 -0.1000 30754TIP3 H148836 11.128 6.357 10.039 1.6940 1.2944 -1.8074 30754TIP3 H248837 11.006 6.426 10.096 1.3326 -1.7126 1.3298 30755TIP3 OH248838 6.593 8.703 3.050 -0.2869 0.1960 -0.4513 30755TIP3 H148839 6.624 8.612 3.055 -1.9035 -0.4212 -0.9304 30755TIP3 H248840 6.529 8.702 2.979 -1.7909 1.2515 0.8254 30756TIP3 OH248841 2.633 6.221 9.327 -0.9535 0.4250 -0.2845 30756TIP3 H148842 2.545 6.256 9.311 -1.2614 0.1311 0.6925 30756TIP3 H248843 2.622 6.163 9.402 -0.1335 -0.5146 -0.8715 30757TIP3 OH248844 5.434 9.170 1.065 -0.0811 0.5900 -0.0921 30757TIP3 H148845 5.463 9.122 1.143 0.1229 -1.0941 -1.1571 30757TIP3 H248846 5.344 9.197 1.086 0.0481 0.3602 0.8130 30758TIP3 OH248847 8.193 4.438 0.265 0.5252 0.3749 -0.4242 30758TIP3 H148848 8.204 4.463 0.173 -0.6148 -0.4466 -0.8139 30758TIP3 H248849 8.103 4.462 0.286 0.9031 0.9438 0.6251 30759TIP3 OH248850 4.159 9.726 10.769 -0.3245 -0.0532 0.3833 30759TIP3 H148851 4.122 9.788 10.706 -1.1641 -0.3613 0.5736 30759TIP3 H248852 4.093 9.658 10.779 0.3942 -0.7553 0.5264 30760TIP3 OH248853 1.469 3.001 1.339 -0.0131 0.6844 -0.0413 30760TIP3 H148854 1.424 3.085 1.338 0.3467 0.8810 -0.5406 30760TIP3 H248855 1.465 2.972 1.430 3.9850 3.5022 1.3063 30761TIP3 OH248856 6.644 10.452 9.186 0.1576 0.0106 0.1350 30761TIP3 H148857 6.644 10.547 9.192 -1.9270 0.1416 -1.1943 30761TIP3 H248858 6.648 10.433 9.093 1.2347 -1.2525 0.4027 30762TIP3 OH248859 6.249 0.116 3.627 0.1845 0.1719 0.3147 30762TIP3 H148860 6.262 0.068 3.545 0.3616 0.1916 0.3305 30762TIP3 H248861 6.298 0.066 3.692 -1.2964 -0.7819 0.7551 30763TIP3 OH248862 4.251 6.938 8.159 0.4690 0.6547 0.4141 30763TIP3 H148863 4.339 6.948 8.196 0.4670 -0.6496 0.8366 30763TIP3 H248864 4.247 6.846 8.131 -0.3206 1.0289 -0.7913 30764TIP3 OH248865 3.617 3.560 2.061 0.1367 -0.4717 -0.5362 30764TIP3 H148866 3.587 3.625 2.125 -0.6248 0.6182 -1.9612 30764TIP3 H248867 3.672 3.610 2.001 0.1264 -1.2946 -1.2417 30765TIP3 OH248868 4.589 11.892 8.133 0.1371 -0.3284 0.1923 30765TIP3 H148869 4.581 11.802 8.165 -0.5993 -0.2254 0.3135 30765TIP3 H248870 4.684 11.907 8.127 0.3313 -0.3668 2.2969 30766TIP3 OH248871 2.856 9.161 9.255 -0.0817 -0.1669 0.4646 30766TIP3 H148872 2.907 9.131 9.179 1.2483 1.1018 0.7919 30766TIP3 H248873 2.829 9.081 9.299 -0.9679 -0.9380 -1.3882 30767TIP3 OH248874 7.109 3.691 0.145 0.3328 0.5563 0.0083 30767TIP3 H148875 7.191 3.740 0.147 0.0496 1.0138 0.7372 30767TIP3 H248876 7.122 3.626 0.076 1.1258 0.9373 -0.2135 30768TIP3 OH248877 10.494 11.487 12.864 0.2643 -0.7698 -0.3446 30768TIP3 H148878 10.450 11.553 12.918 -0.5921 -1.5203 -0.1097 30768TIP3 H248879 10.449 11.491 12.780 -0.5543 -1.8233 0.0237 30769TIP3 OH248880 7.090 4.632 12.754 0.3897 -0.3981 -0.0642 30769TIP3 H148881 7.085 4.675 12.668 -0.2818 -0.9590 -0.3139 30769TIP3 H248882 7.037 4.554 12.744 2.5797 -1.9856 -0.0177 30770TIP3 OH248883 4.676 8.464 2.158 0.1241 -0.0074 -0.0014 30770TIP3 H148884 4.611 8.479 2.227 -0.1467 -1.2639 0.0397 30770TIP3 H248885 4.629 8.482 2.077 0.7174 2.4715 0.1052 30771TIP3 OH248886 10.831 0.403 11.546 0.2715 0.6985 -0.5070 30771TIP3 H148887 10.759 0.462 11.524 0.3522 1.3093 0.7958 30771TIP3 H248888 10.908 0.442 11.504 0.2598 1.3364 0.0559 30772TIP3 OH248889 2.981 1.673 2.732 0.0730 -0.5377 -0.5639 30772TIP3 H148890 2.996 1.638 2.644 2.7175 0.4343 -0.5889 30772TIP3 H248891 2.927 1.751 2.718 -2.2489 -2.1025 -0.9214 30773TIP3 OH248892 3.865 2.922 12.632 0.5987 -0.5697 0.2664 30773TIP3 H148893 3.793 2.934 12.570 -0.1488 1.6956 1.4375 30773TIP3 H248894 3.909 3.006 12.634 3.0635 -1.7655 -0.0445 30774TIP3 OH248895 8.864 9.121 12.200 0.1475 -0.0420 -0.0950 30774TIP3 H148896 8.888 9.136 12.108 0.0244 0.1684 -0.0926 30774TIP3 H248897 8.876 9.027 12.212 1.8355 0.1736 0.1483 30775TIP3 OH248898 10.107 4.794 10.252 -0.0301 -0.2982 0.3875 30775TIP3 H148899 10.143 4.726 10.195 -0.1475 0.4009 -0.5306 30775TIP3 H248900 10.045 4.842 10.198 -0.0799 0.4420 1.0760 30776TIP3 OH248901 7.350 8.044 12.241 0.0498 -0.1391 -0.1546 30776TIP3 H148902 7.414 8.046 12.313 1.3550 -1.5711 -1.1982 30776TIP3 H248903 7.266 8.057 12.283 0.9331 0.8133 1.4125 30777TIP3 OH248904 8.912 2.718 0.657 -0.1799 -0.1431 0.0366 30777TIP3 H148905 8.969 2.671 0.597 -0.5373 -1.6202 0.7998 30777TIP3 H248906 8.867 2.649 0.706 -0.2426 1.0018 1.6594 30778TIP3 OH248907 3.731 0.913 9.549 -0.2007 -0.7216 0.4592 30778TIP3 H148908 3.795 0.975 9.515 0.6184 -1.2217 1.0625 30778TIP3 H248909 3.648 0.961 9.546 0.0713 -0.3098 -0.9860 30779TIP3 OH248910 5.378 9.477 9.567 0.0344 -0.3359 -0.1339 30779TIP3 H148911 5.292 9.439 9.549 -1.3357 1.6970 1.6839 30779TIP3 H248912 5.398 9.449 9.656 0.4903 0.5129 0.0373 30780TIP3 OH248913 0.913 4.270 10.630 -0.5546 -0.1281 -0.1591 30780TIP3 H148914 0.948 4.350 10.590 -1.1454 0.6905 0.9086 30780TIP3 H248915 0.949 4.199 10.577 -1.3303 0.8848 -2.1711 30781TIP3 OH248916 4.015 9.210 8.482 0.0736 0.2616 -0.0764 30781TIP3 H148917 4.059 9.125 8.476 -2.0682 -1.1470 2.1748 30781TIP3 H248918 3.951 9.208 8.411 -1.1330 -0.8354 0.9851 30782TIP3 OH248919 6.923 10.732 3.172 -0.5703 0.0626 -0.5096 30782TIP3 H148920 6.924 10.663 3.238 1.6782 0.1120 -0.4246 30782TIP3 H248921 6.937 10.812 3.221 -0.4495 0.2738 -0.8874 30783TIP3 OH248922 2.644 6.995 11.132 0.2994 0.0320 -0.5384 30783TIP3 H148923 2.729 6.972 11.095 0.0660 -1.0425 -0.4220 30783TIP3 H248924 2.609 6.913 11.165 -0.5971 0.5446 -0.1892 30784TIP3 OH248925 3.579 2.565 2.034 -0.0831 0.7137 0.6857 30784TIP3 H148926 3.635 2.643 2.041 0.4003 0.4936 -0.6028 30784TIP3 H248927 3.505 2.594 1.981 1.1940 -0.2642 -1.7469 30785TIP3 OH248928 9.663 4.922 0.322 0.2248 -0.4316 -0.4569 30785TIP3 H148929 9.751 4.885 0.327 -0.1609 -1.3877 -0.4506 30785TIP3 H248930 9.606 4.849 0.346 -0.6170 -0.0986 -1.3987 30786TIP3 OH248931 3.398 3.937 11.073 -0.7798 -0.3158 0.0163 30786TIP3 H148932 3.431 3.997 11.141 1.7052 0.0643 -1.3984 30786TIP3 H248933 3.460 3.864 11.075 -0.7889 -0.3955 -1.6555 30787TIP3 OH248934 9.109 3.085 3.570 -0.2044 0.0335 -0.4291 30787TIP3 H148935 9.155 3.018 3.521 0.3160 0.7167 -0.8995 30787TIP3 H248936 9.057 3.037 3.635 0.3839 -0.7993 -0.5638 30788TIP3 OH248937 2.096 0.128 3.757 0.0684 0.1619 0.8462 30788TIP3 H148938 2.096 0.162 3.667 -0.4798 0.0515 0.7982 30788TIP3 H248939 2.073 0.036 3.748 0.2340 0.0970 1.0846 30789TIP3 OH248940 8.862 7.649 9.497 -0.2461 -0.7657 -0.3171 30789TIP3 H148941 8.836 7.741 9.498 -0.0512 -0.6921 -1.0548 30789TIP3 H248942 8.950 7.649 9.459 -0.0794 -1.2229 0.0572 30790TIP3 OH248943 1.563 3.639 3.193 -0.3492 0.7328 0.0826 30790TIP3 H148944 1.552 3.545 3.185 -1.9023 0.9500 -0.7668 30790TIP3 H248945 1.477 3.675 3.169 -0.3785 2.2710 2.2111 30791TIP3 OH248946 3.682 10.985 1.587 -0.0086 -0.2356 0.4714 30791TIP3 H148947 3.687 10.897 1.624 0.6739 0.2558 1.6185 30791TIP3 H248948 3.735 11.038 1.646 -1.0805 1.1054 0.2774 30792TIP3 OH248949 11.336 0.048 11.300 -0.4519 -0.4502 0.1868 30792TIP3 H148950 11.355 -0.030 11.354 -0.6869 -1.1210 -0.6799 30792TIP3 H248951 11.335 0.120 11.363 1.3543 -0.8910 0.7938 30793TIP3 OH248952 2.722 3.183 9.113 0.2718 -0.9383 -0.2172 30793TIP3 H148953 2.693 3.094 9.133 0.7960 -0.8875 0.8044 30793TIP3 H248954 2.803 3.194 9.164 -0.2745 0.4385 0.3801 30794TIP3 OH248955 0.564 4.791 3.575 0.3926 -0.1907 0.2950 30794TIP3 H148956 0.599 4.789 3.486 1.2562 -0.5969 0.6320 30794TIP3 H248957 0.603 4.869 3.614 0.2899 -0.2048 0.4258 30795TIP3 OH248958 10.451 2.088 11.786 0.4653 -0.3788 -1.3809 30795TIP3 H148959 10.526 2.034 11.762 2.2083 1.2783 0.0188 30795TIP3 H248960 10.448 2.084 11.881 -0.9594 -0.0358 -1.3922 30796TIP3 OH248961 10.828 10.055 2.133 0.1898 -0.0057 -0.2706 30796TIP3 H148962 10.852 9.993 2.201 -0.5796 -0.4377 -0.3761 30796TIP3 H248963 10.850 10.141 2.169 0.3395 -0.2716 0.2800 30797TIP3 OH248964 6.636 9.345 2.069 -0.5654 -1.1309 0.2077 30797TIP3 H148965 6.605 9.345 1.979 -0.9027 -3.8757 0.2401 30797TIP3 H248966 6.557 9.338 2.122 -0.3046 -0.5463 0.6935 30798TIP3 OH248967 2.926 8.866 7.955 0.2568 -0.0690 0.2102 30798TIP3 H148968 2.858 8.801 7.970 0.9298 -0.7483 0.3872 30798TIP3 H248969 2.894 8.918 7.882 -0.2916 -0.6036 0.0617 30799TIP3 OH248970 5.724 8.651 9.035 -0.4616 0.4689 0.4227 30799TIP3 H148971 5.748 8.595 8.961 0.5030 0.0239 1.0596 30799TIP3 H248972 5.628 8.647 9.038 -0.3872 -2.3416 1.3583 30800TIP3 OH248973 2.046 4.559 8.440 -0.3026 0.4765 -0.4727 30800TIP3 H148974 2.138 4.584 8.441 -0.5802 1.5404 1.2030 30800TIP3 H248975 2.006 4.618 8.376 0.1973 -0.1838 -1.4229 30801TIP3 OH248976 3.796 8.106 2.512 -0.2342 -0.0664 -0.7907 30801TIP3 H148977 3.704 8.091 2.488 0.1513 -1.2807 -1.6537 30801TIP3 H248978 3.833 8.018 2.520 0.9287 0.4037 -0.7530 30802TIP3 OH248979 2.907 5.394 3.172 -0.1615 0.0490 -0.1449 30802TIP3 H148980 2.930 5.384 3.264 0.2567 0.7991 -0.1603 30802TIP3 H248981 2.973 5.344 3.124 1.5530 2.1628 -0.1893 30803TIP3 OH248982 3.276 8.066 4.365 -0.2944 -0.3390 0.5506 30803TIP3 H148983 3.252 8.030 4.450 -2.2632 -0.2645 0.0790 30803TIP3 H248984 3.297 8.158 4.383 1.7285 -0.8968 1.2839 30804TIP3 OH248985 8.377 10.388 10.117 0.1870 -0.6848 0.3091 30804TIP3 H148986 8.324 10.449 10.169 -0.5379 -0.8408 -0.2410 30804TIP3 H248987 8.323 10.309 10.110 0.2930 -0.6785 -0.6487 30805TIP3 OH248988 8.443 0.656 9.110 0.0723 0.2518 0.7109 30805TIP3 H148989 8.366 0.699 9.148 -0.2120 0.5709 -0.2026 30805TIP3 H248990 8.421 0.562 9.112 0.3166 0.2015 1.8701 30806TIP3 OH248991 8.907 0.272 10.841 0.3546 -0.2529 0.1057 30806TIP3 H148992 8.833 0.211 10.842 1.7090 -2.0588 -1.9037 30806TIP3 H248993 8.928 0.283 10.748 1.3445 1.8828 0.5143 30807TIP3 OH248994 3.164 9.539 10.044 -0.0061 -0.1444 0.1630 30807TIP3 H148995 3.102 9.602 10.078 -1.6292 -1.5768 -0.0037 30807TIP3 H248996 3.138 9.455 10.083 1.8030 -0.8071 0.0554 30808TIP3 OH248997 4.855 10.902 9.637 -0.0133 0.3966 0.2816 30808TIP3 H148998 4.918 10.968 9.667 2.5217 -0.9461 -1.6166 30808TIP3 H248999 4.860 10.905 9.542 -2.2275 -0.4110 0.0731 30809TIP3 OH249000 6.152 4.990 12.818 0.0455 -0.5362 -0.0881 30809TIP3 H149001 6.162 4.895 12.819 -2.3890 -0.8764 0.7226 30809TIP3 H249002 6.138 5.013 12.910 0.3092 0.5748 -0.3131 30810TIP3 OH249003 5.554 7.767 2.555 0.2635 -0.5127 -1.0315 30810TIP3 H149004 5.471 7.813 2.567 0.4008 -0.3984 -0.4675 30810TIP3 H249005 5.552 7.698 2.621 1.6719 1.0116 0.7303 30811TIP3 OH249006 5.131 0.210 0.226 -0.2997 -0.0289 -0.0898 30811TIP3 H149007 5.132 0.141 0.292 0.1377 -0.1589 -0.2291 30811TIP3 H249008 5.162 0.288 0.272 0.9128 -0.3272 -0.3538 30812TIP3 OH249009 7.024 3.521 4.604 0.0443 0.2356 -0.0065 30812TIP3 H149010 7.092 3.455 4.587 -0.8688 -0.1284 -2.7277 30812TIP3 H249011 7.045 3.593 4.544 -2.1654 -0.0891 -1.2645 30813TIP3 OH249012 3.963 0.682 11.376 0.1156 -0.1196 0.1046 30813TIP3 H149013 3.934 0.680 11.285 0.7831 -1.2024 -0.1065 30813TIP3 H249014 4.058 0.673 11.370 0.3584 1.5624 0.8483 30814TIP3 OH249015 1.386 9.863 0.593 0.0170 0.4818 -0.0431 30814TIP3 H149016 1.346 9.949 0.582 0.9773 0.7125 -2.1460 30814TIP3 H249017 1.474 9.881 0.625 -0.0265 0.2372 0.2190 30815TIP3 OH249018 2.226 0.187 12.795 0.0490 0.1264 -0.4090 30815TIP3 H149019 2.152 0.220 12.744 -0.9132 0.4630 1.1649 30815TIP3 H249020 2.297 0.249 12.777 -0.2503 0.2185 -1.3407 30816TIP3 OH249021 10.977 3.489 0.795 -0.6246 -0.7915 -0.1131 30816TIP3 H149022 11.009 3.557 0.736 -1.1706 -0.7715 -0.3893 30816TIP3 H249023 11.053 3.467 0.849 0.1158 -1.4469 -1.4029 30817TIP3 OH249024 4.514 1.178 9.651 0.0628 0.3919 -0.7707 30817TIP3 H149025 4.509 1.085 9.673 -1.1362 -0.1086 -2.7844 30817TIP3 H249026 4.423 1.204 9.639 0.4219 1.6436 -0.8991 30818TIP3 OH249027 2.295 7.966 0.588 0.2444 -0.0923 0.0912 30818TIP3 H149028 2.373 8.020 0.578 0.9829 -0.9543 0.9632 30818TIP3 H249029 2.229 8.008 0.532 1.3844 0.5305 -0.8402 30819TIP3 OH249030 3.794 2.040 12.280 0.4111 -0.3311 0.2446 30819TIP3 H149031 3.777 2.096 12.356 0.3553 0.0845 -0.0694 30819TIP3 H249032 3.830 2.100 12.215 -1.7332 -0.1766 -0.8954 30820TIP3 OH249033 1.085 10.656 2.301 0.0848 0.6760 -0.0412 30820TIP3 H149034 1.029 10.681 2.374 1.2935 -0.3025 1.2754 30820TIP3 H249035 1.026 10.613 2.239 -0.5844 -0.7238 1.4933 30821TIP3 OH249036 4.423 4.717 12.826 0.0468 0.4712 -0.6598 30821TIP3 H149037 4.450 4.681 12.742 0.2225 1.8088 -1.2022 30821TIP3 H249038 4.501 4.711 12.881 -0.2899 -1.1558 -0.2911 30822TIP3 OH249039 9.742 7.486 8.588 -0.1513 -0.2703 0.2214 30822TIP3 H149040 9.717 7.546 8.519 1.1484 -1.1628 -1.1063 30822TIP3 H249041 9.676 7.416 8.585 0.1849 -0.5681 -0.4980 30823TIP3 OH249042 0.396 1.180 11.552 0.1452 0.3630 0.0683 30823TIP3 H149043 0.479 1.135 11.566 -0.9460 -1.2225 2.0681 30823TIP3 H249044 0.337 1.111 11.521 -0.7181 1.2069 -0.2148 30824TIP3 OH249045 10.770 9.324 5.367 -0.0174 -0.3808 -0.6697 30824TIP3 H149046 10.741 9.388 5.431 0.4358 -0.3743 -0.4613 30824TIP3 H249047 10.695 9.266 5.355 0.2082 -0.9796 0.6355 30825TIP3 OH249048 4.932 10.118 11.835 -0.2118 -0.3393 0.1193 30825TIP3 H149049 5.003 10.176 11.807 0.7732 -0.8050 1.5513 30825TIP3 H249050 4.884 10.169 11.901 -0.5287 -0.4426 -0.0288 30826TIP3 OH249051 2.938 11.844 3.228 0.2108 0.1106 0.1802 30826TIP3 H149052 2.884 11.908 3.181 0.9157 0.0999 -0.6662 30826TIP3 H249053 2.897 11.837 3.315 -1.1739 0.0478 -0.4625 30827TIP3 OH249054 1.899 4.890 12.040 0.1319 -0.0327 0.2581 30827TIP3 H149055 1.839 4.936 12.099 -0.5500 -3.0233 2.1712 30827TIP3 H249056 1.866 4.908 11.952 -2.1998 0.3181 1.1196 30828TIP3 OH249057 7.759 7.473 3.911 0.1788 -0.5770 0.2856 30828TIP3 H149058 7.666 7.449 3.913 -0.0979 0.4576 0.0807 30828TIP3 H249059 7.805 7.389 3.921 -0.7649 -1.1435 0.0088 30829TIP3 OH249060 2.834 5.360 10.238 -0.3463 -0.3056 0.4895 30829TIP3 H149061 2.757 5.354 10.294 -1.5995 0.4149 -1.0580 30829TIP3 H249062 2.869 5.271 10.236 -0.2769 -0.3643 2.3265 30830TIP3 OH249063 7.921 9.527 3.721 0.1366 -0.2092 -0.0815 30830TIP3 H149064 7.909 9.616 3.690 1.0666 0.1237 0.4885 30830TIP3 H249065 7.963 9.482 3.648 -1.0209 -0.3931 -0.6535 30831TIP3 OH249066 6.420 2.759 10.558 -0.0770 0.2417 -0.5241 30831TIP3 H149067 6.447 2.823 10.624 -0.4749 1.2458 -1.3190 30831TIP3 H249068 6.483 2.687 10.568 0.1313 0.5531 0.6530 30832TIP3 OH249069 11.153 6.971 9.956 0.2821 0.0041 0.1132 30832TIP3 H149070 11.165 6.876 9.954 -1.4751 -0.2691 0.5954 30832TIP3 H249071 11.102 6.987 10.036 -1.6254 1.0216 -1.2085 30833TIP3 OH249072 7.760 11.031 1.245 1.0270 -0.3786 -0.3255 30833TIP3 H149073 7.825 11.095 1.273 3.1288 -1.6667 -1.9732 30833TIP3 H249074 7.685 11.083 1.217 2.3389 1.3086 -0.8132 30834TIP3 OH249075 10.860 3.231 11.824 0.1858 -0.3706 0.0373 30834TIP3 H149076 10.766 3.218 11.835 0.6510 -2.7519 2.3743 30834TIP3 H249077 10.872 3.325 11.827 -2.0812 -0.0316 0.3832 30835TIP3 OH249078 0.908 2.949 9.874 0.4176 0.1849 0.1003 30835TIP3 H149079 0.928 2.898 9.795 -0.3063 0.1359 -0.0594 30835TIP3 H249080 0.888 2.883 9.941 0.7555 0.2319 0.2465 30836TIP3 OH249081 4.023 6.382 3.753 -0.4234 0.0512 0.1375 30836TIP3 H149082 4.113 6.350 3.751 -0.4559 -0.3447 2.1085 30836TIP3 H249083 4.025 6.455 3.815 -1.6186 -0.6289 1.0294 30837TIP3 OH249084 8.080 6.303 10.592 -0.1667 0.3159 -0.4710 30837TIP3 H149085 8.022 6.365 10.635 -0.3018 0.6262 -1.0906 30837TIP3 H249086 8.021 6.242 10.547 -0.0333 -0.1312 -0.0514 30838TIP3 OH249087 5.402 8.235 1.212 -0.0724 -0.1542 0.1164 30838TIP3 H149088 5.412 8.235 1.117 -0.2190 0.9626 0.0797 30838TIP3 H249089 5.491 8.239 1.246 -0.0363 1.9744 -0.0548 30839TIP3 OH249090 2.017 6.718 9.452 -0.3459 0.6955 0.7472 30839TIP3 H149091 1.980 6.630 9.440 0.4574 0.5090 -0.6278 30839TIP3 H249092 1.959 6.760 9.516 -0.4122 -1.0177 1.8800 30840TIP3 OH249093 8.737 2.855 9.657 -0.0806 -0.1517 -0.3818 30840TIP3 H149094 8.813 2.881 9.710 -0.0466 -0.1538 -0.4285 30840TIP3 H249095 8.745 2.909 9.578 -0.7327 0.6558 0.0822 30841TIP3 OH249096 4.203 2.406 10.500 -0.7427 1.1314 0.6584 30841TIP3 H149097 4.113 2.374 10.505 0.1879 -1.9102 0.0536 30841TIP3 H249098 4.252 2.351 10.562 0.9793 1.5534 -0.2544 30842TIP3 OH249099 11.838 8.381 1.416 -0.1651 -0.6754 0.8219 30842TIP3 H149100 11.885 8.301 1.442 -0.6997 -0.6085 2.0255 30842TIP3 H249101 11.804 8.360 1.329 -1.8319 -2.4656 1.8345 30843TIP3 OH249102 5.570 1.611 2.787 0.7946 -0.8153 0.3382 30843TIP3 H149103 5.491 1.663 2.774 2.0483 1.0409 -0.3397 30843TIP3 H249104 5.543 1.520 2.772 -0.8275 -0.0709 -1.6957 30844TIP3 OH249105 4.215 11.636 2.371 -0.1829 0.1000 -0.0309 30844TIP3 H149106 4.300 11.595 2.353 0.3293 0.0505 2.2062 30844TIP3 H249107 4.237 11.722 2.406 -1.1304 0.7326 -0.9518 30845TIP3 OH249108 4.344 1.806 0.058 -0.2229 0.2170 0.5957 30845TIP3 H149109 4.337 1.877 0.122 -1.8045 1.2969 -0.6838 30845TIP3 H249110 4.380 1.847 -0.020 -1.7326 -0.1794 -0.3675 30846TIP3 OH249111 8.687 10.734 9.022 0.2538 -0.5373 -0.2539 30846TIP3 H149112 8.738 10.705 8.947 0.0765 -2.6872 0.3744 30846TIP3 H249113 8.745 10.791 9.072 1.4060 -1.4489 -0.5204 30847TIP3 OH249114 7.176 11.463 12.420 -0.4066 -0.0151 0.1489 30847TIP3 H149115 7.146 11.426 12.504 0.7438 -1.4879 -0.0525 30847TIP3 H249116 7.258 11.506 12.441 -0.1981 -0.2469 -0.1943 30848TIP3 OH249117 10.387 5.110 1.973 -0.1579 -0.1166 -0.7824 30848TIP3 H149118 10.371 5.193 2.020 0.8226 0.4363 -1.3901 30848TIP3 H249119 10.309 5.096 1.921 -1.0883 -0.5119 0.6608 30849TIP3 OH249120 5.060 11.827 11.543 0.3573 0.1906 0.2386 30849TIP3 H149121 5.035 11.871 11.625 1.7873 0.1365 0.7280 30849TIP3 H249122 5.132 11.769 11.568 0.2970 -0.4058 -0.9232 30850TIP3 OH249123 8.355 11.807 9.030 -0.0531 -0.2391 0.2562 30850TIP3 H149124 8.295 11.874 8.996 -0.3611 0.1993 1.5855 30850TIP3 H249125 8.298 11.734 9.053 -0.3113 0.6061 2.6014 30851TIP3 OH249126 9.310 11.088 10.471 0.2334 -0.1224 0.2750 30851TIP3 H149127 9.344 11.091 10.560 0.2503 0.8636 0.2424 30851TIP3 H249128 9.228 11.038 10.478 -1.0716 2.0103 1.3105 30852TIP3 OH249129 4.660 8.189 10.556 0.3603 0.0269 -0.5549 30852TIP3 H149130 4.605 8.266 10.544 -0.9856 -0.7859 0.1875 30852TIP3 H249131 4.728 8.218 10.617 0.1952 0.7608 -0.7053 30853TIP3 OH249132 5.181 10.400 11.493 0.5172 0.6330 0.7957 30853TIP3 H149133 5.116 10.344 11.450 1.0491 1.7417 -1.6696 30853TIP3 H249134 5.264 10.355 11.478 0.7660 1.2821 0.1979 30854TIP3 OH249135 2.216 1.013 9.772 -0.3798 0.0583 0.2610 30854TIP3 H149136 2.305 1.044 9.792 0.1042 -0.8074 -0.4877 30854TIP3 H249137 2.229 0.926 9.733 -1.4555 0.4913 -1.1386 30855TIP3 OH249138 2.297 7.401 4.355 -0.2197 0.1865 0.1160 30855TIP3 H149139 2.213 7.382 4.399 -0.2305 0.8328 0.3802 30855TIP3 H249140 2.363 7.387 4.422 -0.2534 1.4078 0.4187 30856TIP3 OH249141 1.110 4.730 9.967 -0.2090 0.4296 -0.1036 30856TIP3 H149142 1.050 4.663 9.934 0.1225 -0.5787 1.2769 30856TIP3 H249143 1.052 4.803 9.991 -1.0629 -0.7938 1.8918 30857TIP3 OH249144 5.581 7.430 0.743 0.1967 -0.3826 -0.2245 30857TIP3 H149145 5.497 7.444 0.698 0.1383 1.1842 0.3278 30857TIP3 H249146 5.558 7.376 0.819 -0.0180 -1.3997 -0.9956 30858TIP3 OH249147 2.738 2.187 12.870 -0.0153 -0.0682 0.8338 30858TIP3 H149148 2.819 2.136 12.871 0.8053 0.9798 -1.9544 30858TIP3 H249149 2.755 2.261 12.928 0.3989 -0.6525 1.4778 30859TIP3 OH249150 3.937 0.521 2.089 0.1418 0.0751 -0.1951 30859TIP3 H149151 3.938 0.595 2.029 -0.0192 -1.8676 -2.7636 30859TIP3 H249152 4.026 0.517 2.124 0.3835 0.9558 -0.6723 30860TIP3 OH249153 5.027 11.671 11.226 0.7407 -0.4970 -0.4936 30860TIP3 H149154 5.090 11.607 11.194 0.2901 -0.0854 -2.3373 30860TIP3 H249155 5.052 11.753 11.182 1.7501 0.8353 2.3367 30861TIP3 OH249156 2.444 4.081 12.375 -0.3988 -0.2182 -0.1754 30861TIP3 H149157 2.461 3.988 12.390 2.3570 0.2288 0.0562 30861TIP3 H249158 2.389 4.108 12.448 -0.0207 -1.3687 0.5548 30862TIP3 OH249159 2.734 3.481 11.715 -0.1200 -0.3420 0.2241 30862TIP3 H149160 2.735 3.426 11.794 1.7467 1.1610 1.3441 30862TIP3 H249161 2.816 3.459 11.671 -0.6905 -0.4462 -0.8086 30863TIP3 OH249162 11.906 6.331 0.744 -0.8632 0.2157 -0.1444 30863TIP3 H149163 11.896 6.369 0.656 -2.7028 -0.1485 -0.1412 30863TIP3 H249164 11.822 6.287 0.760 0.0117 -1.0486 1.1818 30864TIP3 OH249165 0.555 3.190 2.542 -0.0852 0.4289 -0.2334 30864TIP3 H149166 0.523 3.188 2.452 -0.6974 0.9091 -0.0329 30864TIP3 H249167 0.526 3.107 2.580 2.2697 -0.9253 -1.1506 30865TIP3 OH249168 5.307 4.058 12.684 -0.0688 0.4410 -0.2934 30865TIP3 H149169 5.301 3.970 12.645 0.9191 0.2958 -0.1223 30865TIP3 H249170 5.255 4.052 12.764 -1.3491 0.4811 -1.0849 30866TIP3 OH249171 5.108 0.403 9.802 -0.3490 -0.4790 -0.4602 30866TIP3 H149172 5.148 0.396 9.889 1.0200 -0.1047 -1.0426 30866TIP3 H249173 5.161 0.346 9.747 -0.4823 0.2141 -1.3162 30867TIP3 OH249174 5.836 3.647 12.194 -0.3324 -0.3588 -0.1167 30867TIP3 H149175 5.805 3.561 12.166 -2.4861 0.5294 -0.6057 30867TIP3 H249176 5.804 3.656 12.283 1.1530 -0.6120 0.4779 30868TIP3 OH249177 4.071 4.111 2.173 0.2923 0.2912 0.1664 30868TIP3 H149178 4.019 4.032 2.156 -1.6662 1.3209 0.9874 30868TIP3 H249179 4.048 4.170 2.100 0.0159 0.8756 0.7132 30869TIP3 OH249180 5.951 4.062 0.313 0.4062 -0.1064 0.1153 30869TIP3 H149181 6.002 4.013 0.249 0.3795 0.7856 -0.6000 30869TIP3 H249182 5.991 4.149 0.313 0.9430 -0.3076 1.9208 30870TIP3 OH249183 0.639 1.007 12.646 -0.0210 0.0036 0.7390 30870TIP3 H149184 0.706 0.996 12.713 1.3095 -1.4656 -0.7169 30870TIP3 H249185 0.568 0.948 12.672 -0.2872 0.7430 1.7213 30871TIP3 OH249186 5.849 11.518 8.287 0.3990 -0.4168 0.1290 30871TIP3 H149187 5.905 11.593 8.304 -0.7715 0.1009 2.0516 30871TIP3 H249188 5.905 11.442 8.302 0.7713 0.0839 1.3835 30872TIP3 OH249189 10.362 3.038 11.458 -0.6131 0.2104 0.9410 30872TIP3 H149190 10.370 3.130 11.484 -2.0682 0.1659 1.6211 30872TIP3 H249191 10.292 3.036 11.394 0.2364 -0.2738 0.0009 30873TIP3 OH249192 11.396 8.306 1.414 -0.1207 -0.1236 0.1172 30873TIP3 H149193 11.433 8.244 1.352 -0.7524 -1.2710 0.8467 30873TIP3 H249194 11.464 8.372 1.426 0.9439 -1.1770 0.0271 30874TIP3 OH249195 4.372 8.192 8.879 -0.4045 0.3509 -0.1749 30874TIP3 H149196 4.357 8.098 8.875 -1.3715 0.5115 -0.9226 30874TIP3 H249197 4.467 8.202 8.887 -0.3422 -0.6882 0.4493 30875TIP3 OH249198 11.536 5.232 8.560 0.0605 -0.3948 -0.0940 30875TIP3 H149199 11.592 5.195 8.629 -0.7289 0.0076 0.7848 30875TIP3 H249200 11.588 5.304 8.524 0.1935 -0.1445 0.5791 30876TIP3 OH249201 7.722 10.281 11.666 0.6090 -0.2734 -0.1797 30876TIP3 H149202 7.751 10.321 11.748 0.3366 0.3290 -0.3741 30876TIP3 H249203 7.629 10.260 11.681 0.5558 -0.1518 -0.3420 30877TIP3 OH249204 2.562 9.162 10.609 0.0410 0.4609 -0.5416 30877TIP3 H149205 2.483 9.208 10.578 0.6096 1.7667 -0.1282 30877TIP3 H249206 2.633 9.202 10.559 0.3153 -1.9603 -2.2698 30878TIP3 OH249207 5.723 5.924 2.624 -0.3769 -0.0433 -0.5551 30878TIP3 H149208 5.755 5.865 2.556 -2.4408 -0.4818 -1.2266 30878TIP3 H249209 5.771 6.006 2.610 -0.1974 -0.3759 -2.0506 30879TIP3 OH249210 9.283 8.958 10.390 -0.7789 -0.0396 0.8776 30879TIP3 H149211 9.294 8.987 10.300 -2.2153 -0.8624 0.3986 30879TIP3 H249212 9.304 9.035 10.443 2.0864 -0.0745 -0.0031 30880TIP3 OH249213 0.942 6.125 4.895 -0.0006 -0.1894 -0.7679 30880TIP3 H149214 0.857 6.165 4.913 -0.3291 -1.3268 0.3671 30880TIP3 H249215 0.934 6.035 4.928 2.5072 0.4531 2.1127 30881TIP3 OH249216 1.054 0.936 12.221 -0.7461 0.3316 -0.1043 30881TIP3 H149217 1.048 0.848 12.182 -1.0883 0.1832 0.2750 30881TIP3 H249218 1.078 0.920 12.312 1.3588 0.7352 -0.5535 30882TIP3 OH249219 5.626 2.389 9.943 -0.4159 -0.2318 0.5678 30882TIP3 H149220 5.547 2.348 9.979 -0.3194 -0.2674 0.7427 30882TIP3 H249221 5.594 2.449 9.876 -0.7733 1.3969 2.1286 30883TIP3 OH249222 4.325 7.819 3.831 1.0206 0.2773 -0.0284 30883TIP3 H149223 4.318 7.741 3.886 1.8204 1.1962 1.4399 30883TIP3 H249224 4.317 7.786 3.741 -1.0095 -1.1957 0.6156 30884TIP3 OH249225 8.273 10.734 0.828 0.3249 0.0798 -0.8072 30884TIP3 H149226 8.279 10.801 0.896 -1.1688 -0.1862 -0.3835 30884TIP3 H249227 8.358 10.690 0.830 -0.2900 -1.1894 2.2550 30885TIP3 OH249228 7.420 11.487 11.630 0.1226 0.0026 0.2716 30885TIP3 H149229 7.445 11.397 11.653 0.3099 0.1676 0.7199 30885TIP3 H249230 7.502 11.527 11.601 0.2271 0.3056 0.9729 30886TIP3 OH249231 0.367 5.886 10.694 0.2176 -0.4175 0.3093 30886TIP3 H149232 0.365 5.794 10.718 2.8850 -0.9714 -1.2859 30886TIP3 H249233 0.294 5.897 10.633 -0.7468 -1.1818 1.2950 30887TIP3 OH249234 4.058 5.156 9.079 0.0859 -0.8606 -0.8186 30887TIP3 H149235 4.147 5.127 9.056 1.1339 0.5180 1.1900 30887TIP3 H249236 4.049 5.241 9.036 0.5676 -0.0725 0.5628 30888TIP3 OH249237 11.616 2.777 4.109 0.2359 0.1877 0.0054 30888TIP3 H149238 11.530 2.762 4.148 0.3936 2.2923 1.3271 30888TIP3 H249239 11.610 2.739 4.022 -1.8505 -0.2011 0.2657 30889TIP3 OH249240 10.338 4.893 3.743 -0.4093 -0.6672 -0.2994 30889TIP3 H149241 10.356 4.806 3.776 2.9163 0.9253 2.8099 30889TIP3 H249242 10.337 4.949 3.821 0.3578 2.4327 -2.3035 30890TIP3 OH249243 6.047 8.839 3.033 -0.5706 0.6216 -0.4932 30890TIP3 H149244 6.121 8.899 3.020 -0.3078 0.3052 -0.4560 30890TIP3 H249245 5.985 8.889 3.086 -0.5910 1.0599 -0.9231 30891TIP3 OH249246 6.969 5.276 1.458 0.0900 0.1965 0.3021 30891TIP3 H149247 6.890 5.262 1.510 0.2680 -0.9321 0.3063 30891TIP3 H249248 6.979 5.371 1.453 -0.4141 0.3381 1.6052 30892TIP3 OH249249 11.767 8.682 8.506 -0.7116 0.0110 -0.2298 30892TIP3 H149250 11.820 8.613 8.546 -1.0543 -0.3347 -0.3593 30892TIP3 H249251 11.830 8.737 8.460 -0.5748 -1.1523 -1.5056 30893TIP3 OH249252 11.857 5.475 0.559 0.2912 0.0624 -0.4220 30893TIP3 H149253 11.809 5.536 0.502 -0.1140 0.2584 0.1251 30893TIP3 H249254 11.949 5.497 0.545 0.1684 0.4717 -0.5996 30894TIP3 OH249255 7.136 10.652 4.620 0.3117 -0.0785 -0.1474 30894TIP3 H149256 7.127 10.739 4.581 3.5838 -1.2148 -4.0795 30894TIP3 H249257 7.076 10.596 4.570 0.7399 -0.6838 0.0051 30895TIP3 OH249258 9.141 5.609 4.909 0.2322 -1.2473 0.5037 30895TIP3 H149259 9.102 5.691 4.879 -1.1516 -2.4203 -1.0931 30895TIP3 H249260 9.077 5.574 4.972 0.2962 -1.6044 0.3728 30896TIP3 OH249261 0.550 6.141 0.839 0.0085 -0.1018 0.4143 30896TIP3 H149262 0.611 6.116 0.908 1.0928 -0.0610 -0.4907 30896TIP3 H249263 0.535 6.061 0.789 -0.4850 -0.0591 0.4957 30897TIP3 OH249264 3.150 0.903 3.239 0.1656 -0.5350 0.1558 30897TIP3 H149265 3.195 0.831 3.195 2.1728 1.2554 -0.8964 30897TIP3 H249266 3.197 0.914 3.322 -1.9309 -2.1781 1.6611 30898TIP3 OH249267 0.176 6.292 3.761 0.1593 -0.1833 0.1436 30898TIP3 H149268 0.162 6.221 3.824 -1.4070 -0.8169 -0.8792 30898TIP3 H249269 0.254 6.265 3.712 0.4391 -0.4606 0.7205 30899TIP3 OH249270 1.790 7.153 0.387 0.0027 -0.3129 -0.6221 30899TIP3 H149271 1.824 7.159 0.298 1.0199 0.8975 -0.1784 30899TIP3 H249272 1.708 7.204 0.385 0.4250 0.3737 -0.6932 30900TIP3 OH249273 10.514 5.292 9.787 0.0399 -0.3616 0.6413 30900TIP3 H149274 10.583 5.350 9.754 -0.5029 1.1873 2.1031 30900TIP3 H249275 10.535 5.281 9.880 -1.0500 -0.7972 0.8473 30901TIP3 OH249276 1.715 4.508 3.025 -0.1075 -0.0326 0.2335 30901TIP3 H149277 1.763 4.480 2.947 0.2952 0.0588 0.4453 30901TIP3 H249278 1.648 4.441 3.038 -1.6152 1.0420 -1.4510 30902TIP3 OH249279 2.794 2.126 10.134 0.1661 0.0454 0.7810 30902TIP3 H149280 2.721 2.069 10.156 1.7715 -1.6905 1.9370 30902TIP3 H249281 2.776 2.207 10.182 -2.3759 0.8037 -1.2234 30903TIP3 OH249282 7.289 4.017 10.989 0.2674 0.3328 0.5006 30903TIP3 H149283 7.378 3.998 11.020 0.9471 -0.0023 -1.5589 30903TIP3 H249284 7.299 4.091 10.929 -1.1087 1.3818 1.4919 30904TIP3 OH249285 7.339 6.024 8.570 0.1367 0.0884 -0.0940 30904TIP3 H149286 7.403 6.022 8.499 1.6767 -0.7550 1.2568 30904TIP3 H249287 7.258 6.053 8.528 1.5593 1.9838 -1.7069 30905TIP3 OH249288 3.619 7.403 11.536 0.3026 -0.7236 0.5279 30905TIP3 H149289 3.697 7.429 11.487 -0.2256 0.5397 0.3022 30905TIP3 H249290 3.600 7.314 11.507 0.5475 -0.3383 -0.8678 30906TIP3 OH249291 0.645 9.787 11.002 0.1370 -0.1348 -0.1215 30906TIP3 H149292 0.631 9.826 10.916 1.0906 2.3172 0.7405 30906TIP3 H249293 0.617 9.696 10.992 -0.0246 0.1290 -2.9257 30907TIP3 OH249294 5.421 6.558 11.134 0.8488 -0.0268 -0.7229 30907TIP3 H149295 5.470 6.507 11.199 -1.5678 -1.1683 0.3547 30907TIP3 H249296 5.465 6.540 11.051 2.4754 -0.6433 0.2392 30908TIP3 OH249297 5.809 11.624 2.774 -0.0024 -0.0237 1.1630 30908TIP3 H149298 5.819 11.716 2.751 0.3261 -0.2763 0.2354 30908TIP3 H249299 5.812 11.622 2.869 2.0286 0.7063 1.1615 30909TIP3 OH249300 5.388 5.568 11.309 0.1523 0.1972 0.2340 30909TIP3 H149301 5.335 5.647 11.299 -0.3801 0.0717 1.8111 30909TIP3 H249302 5.356 5.508 11.242 0.3740 1.1881 -0.8031 30910TIP3 OH249303 9.755 3.935 0.608 0.2915 -0.7225 0.7820 30910TIP3 H149304 9.776 3.849 0.646 -0.7624 -2.3197 -1.9688 30910TIP3 H249305 9.684 3.968 0.664 1.9182 -0.7018 2.9827 30911TIP3 OH249306 6.052 2.938 10.679 -0.4766 0.4161 -0.2673 30911TIP3 H149307 5.996 2.973 10.748 0.4856 1.2583 0.1074 30911TIP3 H249308 6.136 2.921 10.722 -1.2139 -3.6871 -0.0748 30912TIP3 OH249309 0.746 3.774 3.110 -0.2988 0.5038 -0.1080 30912TIP3 H149310 0.768 3.734 3.025 -0.5576 1.7610 -0.7914 30912TIP3 H249311 0.727 3.700 3.167 -0.5238 -0.3615 -1.2656 30913TIP3 OH249312 7.909 3.801 2.286 -0.7516 0.3347 -0.1108 30913TIP3 H149313 7.922 3.720 2.335 0.7245 -0.1475 -1.2253 30913TIP3 H249314 7.852 3.776 2.213 -0.4298 0.3380 -0.3636 30914TIP3 OH249315 8.062 10.398 3.667 -0.0109 0.3024 0.1235 30914TIP3 H149316 8.090 10.484 3.697 -0.8898 0.8796 -0.6789 30914TIP3 H249317 7.976 10.385 3.707 -0.8647 0.7619 -1.5122 30915TIP3 OH249318 10.745 5.245 9.044 -0.7416 -0.1524 -0.2129 30915TIP3 H149319 10.689 5.318 9.069 1.2106 1.5993 -0.6280 30915TIP3 H249320 10.783 5.272 8.960 1.6435 -0.6333 0.6347 30916TIP3 OH249321 7.232 8.877 1.275 -0.1177 -0.2778 -0.4760 30916TIP3 H149322 7.179 8.919 1.206 0.2417 -0.5512 -0.9201 30916TIP3 H249323 7.291 8.819 1.228 0.4514 -0.1249 0.0350 30917TIP3 OH249324 2.627 10.829 10.604 -0.3429 -0.0873 -0.1123 30917TIP3 H149325 2.608 10.812 10.512 1.5433 -0.8388 -0.4114 30917TIP3 H249326 2.644 10.742 10.641 1.3607 0.4011 0.3277 30918TIP3 OH249327 3.596 6.671 4.793 -0.3709 0.3235 -0.2367 30918TIP3 H149328 3.684 6.657 4.758 -0.2393 -1.1175 0.5899 30918TIP3 H249329 3.598 6.760 4.828 1.1745 -0.0944 0.8623 30919TIP3 OH249330 7.514 0.115 10.301 -0.5792 0.0353 -0.1189 30919TIP3 H149331 7.530 0.063 10.223 0.6025 0.9235 -0.5011 30919TIP3 H249332 7.514 0.206 10.270 0.3637 0.4250 0.9735 30920TIP3 OH249333 8.575 6.792 10.667 0.4239 0.0980 -0.3433 30920TIP3 H149334 8.607 6.727 10.729 -0.7704 -2.1225 -1.9259 30920TIP3 H249335 8.647 6.855 10.658 2.5271 -2.1966 -0.3741 30921TIP3 OH249336 4.109 6.319 10.769 0.7749 -0.3714 0.1149 30921TIP3 H149337 4.163 6.366 10.705 -0.2279 -0.2096 -0.6562 30921TIP3 H249338 4.022 6.357 10.758 0.0421 -2.0327 -0.1438 30922TIP3 OH249339 9.621 5.141 11.494 -0.0879 0.5407 0.4892 30922TIP3 H149340 9.691 5.165 11.556 1.2146 0.7173 -0.9821 30922TIP3 H249341 9.587 5.058 11.528 0.5992 0.6145 1.4311 30923TIP3 OH249342 10.808 5.715 1.859 0.0714 0.3839 0.5306 30923TIP3 H149343 10.859 5.704 1.939 -0.6885 -2.0327 0.7461 30923TIP3 H249344 10.730 5.762 1.886 0.7457 1.4078 0.7721 30924TIP3 OH249345 2.899 1.531 10.357 -0.2333 0.3488 0.2970 30924TIP3 H149346 2.953 1.513 10.280 -0.7388 0.7926 -0.1710 30924TIP3 H249347 2.905 1.626 10.368 -0.6955 0.3687 0.4005 30925TIP3 OH249348 10.829 7.234 8.648 0.1752 0.4147 -0.1614 30925TIP3 H149349 10.798 7.282 8.572 -0.7906 -0.3339 -0.2577 30925TIP3 H249350 10.816 7.142 8.625 2.2276 0.0514 -0.0956 30926TIP3 OH249351 3.674 4.323 1.662 -0.0272 0.0347 -0.0235 30926TIP3 H149352 3.687 4.328 1.568 -1.8394 0.4172 -0.3051 30926TIP3 H249353 3.751 4.365 1.700 1.3985 -1.3506 -1.2635 30927TIP3 OH249354 0.353 2.395 12.184 -0.0425 0.5513 -0.4633 30927TIP3 H149355 0.282 2.456 12.200 -1.4022 -1.3828 1.4396 30927TIP3 H249356 0.397 2.386 12.269 0.2651 -0.8925 -0.7511 30928TIP3 OH249357 10.955 3.535 2.646 -0.5078 -0.0616 -0.6465 30928TIP3 H149358 10.877 3.570 2.602 -1.1289 0.3671 0.7355 30928TIP3 H249359 10.943 3.440 2.646 -1.3060 0.0294 0.0208 30929TIP3 OH249360 7.293 1.829 11.903 0.9086 0.2307 -0.0511 30929TIP3 H149361 7.229 1.814 11.972 0.6497 -0.4968 -0.4392 30929TIP3 H249362 7.274 1.917 11.870 0.3106 0.1370 0.0443 30930TIP3 OH249363 5.132 10.330 8.763 -0.2105 -0.5266 -0.0406 30930TIP3 H149364 5.139 10.377 8.846 0.2614 1.2496 -1.0328 30930TIP3 H249365 5.061 10.267 8.777 -1.3466 0.9346 1.1622 30931TIP3 OH249366 7.478 10.561 2.932 -0.0260 0.3560 -0.4630 30931TIP3 H149367 7.476 10.468 2.907 0.2471 0.5067 -1.0744 30931TIP3 H249368 7.397 10.575 2.979 0.1941 -0.3367 0.1456 30932TIP3 OH249369 5.551 10.562 11.365 0.0674 0.2759 0.0761 30932TIP3 H149370 5.524 10.477 11.400 0.9497 -0.2036 -0.3569 30932TIP3 H249371 5.584 10.542 11.277 -0.6711 1.2234 -0.4331 30933TIP3 OH249372 8.912 7.159 10.841 -0.0698 0.1071 0.4777 30933TIP3 H149373 8.874 7.224 10.782 -2.0915 -1.8947 -0.5800 30933TIP3 H249374 8.845 7.146 10.908 -1.1573 -3.0289 -1.0499 30934TIP3 OH249375 2.655 1.320 0.475 0.2405 0.2970 0.1095 30934TIP3 H149376 2.669 1.415 0.482 -1.4350 0.6924 -1.1542 30934TIP3 H249377 2.575 1.312 0.422 -1.5286 -1.7398 2.8101 30935TIP3 OH249378 4.348 4.382 12.203 -0.8347 -0.2875 -0.5512 30935TIP3 H149379 4.293 4.322 12.153 -1.2493 -0.0927 -0.3447 30935TIP3 H249380 4.288 4.452 12.229 -0.6576 -0.4363 0.2952 30936TIP3 OH249381 0.613 5.860 0.125 0.3272 0.1530 0.3523 30936TIP3 H149382 0.598 5.780 0.075 0.3911 -0.7998 1.7823 30936TIP3 H249383 0.628 5.829 0.215 -0.3261 1.8108 1.0706 30937TIP3 OH249384 4.879 6.322 0.845 -0.1078 0.4336 0.2352 30937TIP3 H149385 4.828 6.245 0.872 1.1738 -0.2053 0.9397 30937TIP3 H249386 4.957 6.319 0.900 0.1950 1.9850 -0.0747 30938TIP3 OH249387 7.379 6.293 1.717 -0.3538 0.2374 0.6481 30938TIP3 H149388 7.301 6.249 1.685 -0.1052 0.7729 -0.7842 30938TIP3 H249389 7.422 6.229 1.774 -1.8670 -0.0249 1.5468 30939TIP3 OH249390 2.121 8.086 1.369 0.8884 0.0347 0.3389 30939TIP3 H149391 2.174 8.161 1.340 -0.5646 0.6850 -0.7458 30939TIP3 H249392 2.090 8.111 1.456 -0.1283 1.0242 -0.2827 30940TIP3 OH249393 1.995 5.190 11.368 0.5409 0.4357 0.0398 30940TIP3 H149394 2.050 5.160 11.295 0.0559 -2.2087 0.6365 30940TIP3 H249395 1.980 5.111 11.420 -2.0164 1.5024 1.0919 30941TIP3 OH249396 7.776 3.168 0.598 -0.0947 0.0128 0.0917 30941TIP3 H149397 7.808 3.256 0.579 0.9768 -0.5579 -0.9253 30941TIP3 H249398 7.846 3.111 0.566 -0.7592 -1.2062 0.7599 30942TIP3 OH249399 2.445 1.518 3.666 0.2048 0.1283 0.2188 30942TIP3 H149400 2.411 1.429 3.673 0.0885 0.2196 0.8290 30942TIP3 H249401 2.523 1.519 3.721 0.4777 0.2732 -0.1686 30943TIP3 OH249402 5.364 9.922 12.411 0.4304 -0.0553 0.4110 30943TIP3 H149403 5.350 10.017 12.405 -0.9826 -0.3003 -0.8119 30943TIP3 H249404 5.358 9.892 12.320 -1.8032 -1.6440 1.0117 30944TIP3 OH249405 9.380 4.212 2.283 -0.1393 -0.0200 0.0989 30944TIP3 H149406 9.364 4.243 2.194 -2.2256 -0.1625 0.3771 30944TIP3 H249407 9.409 4.290 2.331 0.0634 0.2599 -0.4734 30945TIP3 OH249408 6.645 2.924 10.680 -0.3115 0.8237 0.0242 30945TIP3 H149409 6.688 2.995 10.633 -2.8490 1.8888 -0.8675 30945TIP3 H249410 6.675 2.932 10.771 0.6669 2.0227 -0.3941 30946TIP3 OH249411 6.910 9.156 2.202 -0.4976 0.0071 0.2731 30946TIP3 H149412 6.815 9.159 2.194 -0.4172 1.6616 -0.6685 30946TIP3 H249413 6.940 9.234 2.154 1.3837 -1.0013 -0.3024 30947TIP3 OH249414 6.232 2.366 0.479 -0.9090 0.0876 -0.2146 30947TIP3 H149415 6.320 2.354 0.513 -1.3571 0.0996 1.0078 30947TIP3 H249416 6.221 2.296 0.414 0.3276 0.6878 -1.1192 30948TIP3 OH249417 4.606 2.018 11.008 -0.2569 0.2490 -0.4093 30948TIP3 H149418 4.618 2.102 10.964 -0.4293 0.3267 -0.3102 30948TIP3 H249419 4.512 2.000 10.999 0.2538 -1.5436 -3.3506 30949TIP3 OH249420 0.329 9.461 12.736 0.2456 -0.1420 -0.1970 30949TIP3 H149421 0.289 9.509 12.809 2.2305 -0.4321 1.1578 30949TIP3 H249422 0.334 9.525 12.665 -0.7955 0.4507 0.2490 30950TIP3 OH249423 5.271 2.342 10.843 0.5551 0.1490 0.6230 30950TIP3 H149424 5.179 2.364 10.857 0.0853 -2.3039 1.9545 30950TIP3 H249425 5.269 2.270 10.780 1.5937 0.1729 0.5437 30951TIP3 OH249426 8.127 0.798 8.683 0.2627 0.4038 0.3457 30951TIP3 H149427 8.161 0.860 8.747 0.7219 1.0231 -0.4825 30951TIP3 H249428 8.168 0.823 8.601 -0.2318 -0.4491 -0.1785 30952TIP3 OH249429 2.914 10.508 11.037 -0.0342 0.3433 0.4555 30952TIP3 H149430 2.983 10.552 11.085 -0.1087 -1.0782 1.9311 30952TIP3 H249431 2.833 10.533 11.082 -0.0080 -1.8682 1.8520 30953TIP3 OH249432 11.023 10.580 12.359 -0.0233 -0.1922 0.4399 30953TIP3 H149433 11.084 10.649 12.334 -0.0124 -0.6763 -0.9409 30953TIP3 H249434 11.079 10.506 12.383 -0.0568 -0.1602 0.6212 30954TIP3 OH249435 1.925 10.978 11.342 -0.4210 0.3133 0.0555 30954TIP3 H149436 2.016 10.968 11.315 -0.7097 -1.3771 -0.4156 30954TIP3 H249437 1.930 10.996 11.436 0.4150 1.1295 -0.1326 30955TIP3 OH249438 6.860 2.781 11.458 0.6469 0.1723 0.6046 30955TIP3 H149439 6.853 2.697 11.413 0.9256 -0.2977 1.4227 30955TIP3 H249440 6.870 2.758 11.550 -1.0745 1.1416 1.0703 30956TIP3 OH249441 1.962 9.567 4.484 0.7522 0.6782 0.3518 30956TIP3 H149442 1.878 9.522 4.494 1.1000 0.0805 0.6220 30956TIP3 H249443 1.978 9.608 4.569 1.3301 -0.2635 0.7124 30957TIP3 OH249444 7.196 5.381 10.720 0.1375 0.3772 -0.2264 30957TIP3 H149445 7.250 5.302 10.719 1.0283 0.9381 -2.1257 30957TIP3 H249446 7.127 5.363 10.656 1.0479 1.5352 -1.5926 30958TIP3 OH249447 6.445 2.814 12.790 -0.7238 -0.1355 0.1148 30958TIP3 H149448 6.457 2.880 12.722 -2.8376 1.9707 1.5971 30958TIP3 H249449 6.521 2.825 12.848 -0.3008 -0.0791 -0.4416 30959TIP3 OH249450 0.136 0.639 10.396 -0.7505 0.0083 -0.3123 30959TIP3 H149451 0.200 0.568 10.389 -1.5455 -0.7918 0.3729 30959TIP3 H249452 0.189 0.716 10.418 -0.1266 -0.8902 1.5245 30960TIP3 OH249453 4.152 1.093 1.399 0.0024 -0.2491 -0.0798 30960TIP3 H149454 4.151 1.086 1.494 -0.1895 -0.8202 -0.1200 30960TIP3 H249455 4.184 1.008 1.369 -1.7869 -0.7893 -0.5856 30961TIP3 OH249456 7.047 9.853 11.330 0.9304 -0.0958 -0.3239 30961TIP3 H149457 7.032 9.930 11.384 0.2875 -0.9040 0.7002 30961TIP3 H249458 7.127 9.872 11.282 -0.1619 1.9462 -1.4752 30962TIP3 OH249459 7.289 3.974 1.221 -0.0994 0.1493 0.2880 30962TIP3 H149460 7.368 4.001 1.174 -1.4435 1.8970 -1.1035 30962TIP3 H249461 7.314 3.977 1.313 1.6541 -0.0721 -0.1513 30963TIP3 OH249462 4.388 8.987 8.510 0.4080 0.0684 -0.0529 30963TIP3 H149463 4.422 8.920 8.450 -0.6889 -1.3363 0.8395 30963TIP3 H249464 4.465 9.016 8.559 0.6491 -2.0381 0.9477 30964TIP3 OH249465 2.888 8.411 3.167 0.2481 -0.0346 -0.0598 30964TIP3 H149466 2.890 8.322 3.130 -2.5761 -0.5002 0.6546 30964TIP3 H249467 2.899 8.469 3.092 0.4164 -0.9766 -0.7800 30965TIP3 OH249468 4.850 10.790 10.492 0.2037 0.0615 0.1279 30965TIP3 H149469 4.830 10.719 10.553 0.9434 -1.0538 -0.8827 30965TIP3 H249470 4.789 10.860 10.516 0.8950 -0.0832 2.5274 30966TIP3 OH249471 8.036 6.307 1.204 0.0421 0.5659 -0.4363 30966TIP3 H149472 8.121 6.336 1.169 0.9894 -0.9342 0.4873 30966TIP3 H249473 8.039 6.332 1.297 -0.1397 -0.2665 -0.1972 30967TIP3 OH249474 2.928 5.264 3.423 -0.4947 0.1530 -0.4431 30967TIP3 H149475 3.003 5.261 3.483 -0.4378 0.2213 -0.5118 30967TIP3 H249476 2.858 5.221 3.472 -0.4313 0.1540 -0.3499 30968TIP3 OH249477 1.428 4.308 11.762 0.1892 0.5574 -0.1391 30968TIP3 H149478 1.433 4.260 11.679 0.2939 -0.9666 0.7141 30968TIP3 H249479 1.416 4.399 11.736 1.2737 0.2619 -1.8445 30969TIP3 OH249480 8.435 1.685 8.246 -0.7829 -0.1581 0.4512 30969TIP3 H149481 8.354 1.727 8.276 -0.5123 1.6020 -1.0765 30969TIP3 H249482 8.407 1.630 8.173 -0.6536 0.3252 0.0279 30970TIP3 OH249483 7.933 8.779 8.485 0.3018 -0.0168 -0.6866 30970TIP3 H149484 7.901 8.790 8.395 -0.0768 -2.3882 -0.8969 30970TIP3 H249485 7.976 8.694 8.485 0.8133 0.2034 1.2619 30971TIP3 OH249486 4.583 4.126 12.721 0.1832 0.1998 0.3210 30971TIP3 H149487 4.620 4.038 12.718 1.3244 0.5359 2.4851 30971TIP3 H249488 4.494 4.116 12.688 0.6956 -1.5015 -0.6630 30972TIP3 OH249489 6.299 8.746 9.066 0.4850 0.3276 -0.0439 30972TIP3 H149490 6.237 8.751 8.993 0.2689 1.0667 0.1845 30972TIP3 H249491 6.336 8.834 9.072 0.5780 0.2472 0.6778 30973TIP3 OH249492 1.996 6.706 12.012 0.3047 0.1004 1.1260 30973TIP3 H149493 1.977 6.636 12.075 0.2435 -1.6385 -0.7055 30973TIP3 H249494 2.080 6.680 11.972 0.2194 1.0081 0.3210 30974TIP3 OH249495 1.857 8.331 4.118 0.1037 -0.1026 0.0854 30974TIP3 H149496 1.886 8.407 4.168 -2.5306 0.8201 0.3612 30974TIP3 H249497 1.829 8.367 4.033 -2.3219 -0.4950 0.6536 30975TIP3 OH249498 9.617 8.933 0.664 0.8510 -0.5044 -0.4467 30975TIP3 H149499 9.691 8.906 0.609 2.1061 0.7691 0.5767 30975TIP3 H249500 9.622 9.028 0.667 -2.0353 -0.1837 -1.9674 30976TIP3 OH249501 6.235 4.512 10.192 0.5758 -0.4421 -0.4661 30976TIP3 H149502 6.202 4.491 10.105 -0.3050 1.3451 -0.6283 30976TIP3 H249503 6.321 4.549 10.177 0.4760 -0.2508 -0.5717 30977TIP3 OH249504 7.507 7.850 12.818 0.1883 -0.1847 -0.0575 30977TIP3 H149505 7.467 7.874 12.902 0.4379 -1.6778 0.5332 30977TIP3 H249506 7.549 7.930 12.788 -0.2777 0.5016 1.0399 30978TIP3 OH249507 6.726 3.161 1.175 -0.4124 -0.6234 0.4481 30978TIP3 H149508 6.711 3.217 1.099 1.0607 -0.7158 0.0459 30978TIP3 H249509 6.766 3.082 1.139 0.0972 -0.7637 1.2909 30979TIP3 OH249510 2.447 11.717 10.569 0.3074 -0.3631 0.4902 30979TIP3 H149511 2.373 11.657 10.555 0.1822 -0.1538 0.2465 30979TIP3 H249512 2.524 11.661 10.567 0.4944 -0.1439 -3.0307 30980TIP3 OH249513 1.321 4.413 10.016 -0.6969 0.1499 -0.4992 30980TIP3 H149514 1.397 4.451 9.972 -0.8724 -0.6430 -1.5386 30980TIP3 H249515 1.355 4.385 10.101 0.4765 -1.1051 -1.3180 30981TIP3 OH249516 11.100 2.434 9.856 -0.0313 0.3024 0.8764 30981TIP3 H149517 11.017 2.389 9.868 -0.0951 0.5882 1.5917 30981TIP3 H249518 11.095 2.509 9.916 0.4604 0.7067 0.4174 30982TIP3 OH249519 11.848 8.240 3.649 -0.3475 -0.2079 0.1049 30982TIP3 H149520 11.902 8.164 3.669 0.1807 0.3188 0.7465 30982TIP3 H249521 11.905 8.315 3.664 -0.5655 0.3052 -1.4525 30983TIP3 OH249522 1.334 8.160 3.618 0.1646 -0.2859 -0.7837 30983TIP3 H149523 1.243 8.162 3.648 0.2601 3.0835 -0.2491 30983TIP3 H249524 1.374 8.086 3.664 -1.9117 -0.8161 0.2501 30984TIP3 OH249525 2.934 0.878 2.410 0.6324 -0.4672 0.1055 30984TIP3 H149526 2.954 0.862 2.502 0.4484 -2.3066 -0.1394 30984TIP3 H249527 2.920 0.973 2.405 -1.0604 -0.5119 2.3080 30985TIP3 OH249528 5.542 0.144 9.358 -0.2645 -0.6723 0.1527 30985TIP3 H149529 5.589 0.227 9.359 0.1583 -0.8768 2.3712 30985TIP3 H249530 5.547 0.115 9.267 1.0044 0.9259 -0.3329 30986TIP3 OH249531 11.099 1.383 1.992 -0.4303 0.5285 0.0572 30986TIP3 H149532 11.117 1.429 1.910 -1.6506 0.0219 -0.5226 30986TIP3 H249533 11.071 1.295 1.965 -0.1200 0.0992 1.0596 30987TIP3 OH249534 8.156 9.167 3.637 0.4684 0.5716 -0.3317 30987TIP3 H149535 8.141 9.116 3.557 0.2105 0.3124 -0.1149 30987TIP3 H249536 8.131 9.109 3.708 1.5413 0.4781 -0.0084 30988TIP3 OH249537 1.838 0.488 12.581 -0.0463 -0.8551 -0.5293 30988TIP3 H149538 1.835 0.583 12.595 0.4285 -0.9549 0.3883 30988TIP3 H249539 1.748 0.459 12.592 -0.1892 -0.5124 -0.7818 30989TIP3 OH249540 11.041 0.782 11.964 0.4310 -0.7177 -0.3177 30989TIP3 H149541 11.054 0.800 11.870 1.2495 -0.6622 -0.1998 30989TIP3 H249542 11.117 0.730 11.989 0.6139 -0.0743 0.4924 30990TIP3 OH249543 8.972 2.237 10.634 0.3548 -0.1532 0.2200 30990TIP3 H149544 9.039 2.215 10.569 0.0421 -1.1685 0.2299 30990TIP3 H249545 8.957 2.156 10.682 -1.3222 -0.1177 -0.1808 30991TIP3 OH249546 5.266 9.263 8.903 -0.3790 -0.1293 -0.0194 30991TIP3 H149547 5.219 9.242 8.983 -2.3148 2.6340 -0.3187 30991TIP3 H249548 5.328 9.332 8.928 -0.0178 -0.2063 -0.6533 30992TIP3 OH249549 10.648 7.021 11.618 -0.4722 -0.2093 0.2151 30992TIP3 H149550 10.633 7.091 11.555 2.9596 0.9078 0.4085 30992TIP3 H249551 10.620 6.941 11.574 -0.6902 0.8587 -1.6483 30993TIP3 OH249552 1.240 7.814 10.492 0.2015 -0.0071 -0.0017 30993TIP3 H149553 1.323 7.844 10.527 1.3381 -0.2411 -2.3054 30993TIP3 H249554 1.232 7.858 10.407 -0.2410 -2.6871 -1.4581 30994TIP3 OH249555 8.586 4.647 9.617 0.0581 -0.3362 -0.4449 30994TIP3 H149556 8.661 4.663 9.675 -0.5585 0.7886 0.0767 30994TIP3 H249557 8.588 4.719 9.555 -0.3514 -0.5322 -0.6873 30995TIP3 OH249558 6.234 2.151 12.807 0.2616 0.5847 0.2814 30995TIP3 H149559 6.278 2.102 12.877 1.2999 0.8007 -0.1927 30995TIP3 H249560 6.306 2.184 12.753 -0.5081 -1.0190 -1.9042 30996TIP3 OH249561 6.636 10.326 1.370 -0.0861 0.2462 -0.1224 30996TIP3 H149562 6.695 10.258 1.340 1.4325 0.8393 1.3973 30996TIP3 H249563 6.666 10.405 1.325 0.2757 0.5495 0.6467 30997TIP3 OH249564 1.791 4.898 11.171 0.3801 -0.6186 -0.4052 30997TIP3 H149565 1.832 4.983 11.156 -0.1370 -0.0271 1.3722 30997TIP3 H249566 1.725 4.891 11.101 1.5141 -0.3142 -1.5410 30998TIP3 OH249567 1.527 7.818 2.185 -0.0450 -0.1048 0.6905 30998TIP3 H149568 1.529 7.914 2.189 -2.1160 0.1917 -1.9979 30998TIP3 H249569 1.434 7.798 2.175 0.4188 -2.3578 0.5327 30999TIP3 OH249570 11.031 5.466 3.704 0.1401 0.0386 0.2871 30999TIP3 H149571 11.102 5.463 3.769 1.5619 -0.4760 -1.2285 30999TIP3 H249572 11.075 5.487 3.622 -1.4774 -0.3122 -0.6940 31000TIP3 OH249573 9.210 1.002 0.361 -0.0996 -0.0015 -0.0242 31000TIP3 H149574 9.304 1.019 0.351 -0.1240 0.3949 0.3655 31000TIP3 H249575 9.168 1.064 0.301 -0.1024 -0.4293 -0.4694 31001TIP3 OH249576 1.885 9.979 3.719 0.0508 0.1731 0.2652 31001TIP3 H149577 1.841 9.914 3.773 -0.8011 -0.1167 -0.7263 31001TIP3 H249578 1.889 10.058 3.774 0.9333 -0.6379 1.4066 31002TIP3 OH249579 10.228 1.825 9.155 0.4851 -0.1315 0.4211 31002TIP3 H149580 10.189 1.787 9.077 1.1498 2.0373 -1.0550 31002TIP3 H249581 10.322 1.814 9.143 0.6489 1.1736 0.3597 31003TIP3 OH249582 8.471 6.953 11.529 -0.1475 -0.8479 -0.2920 31003TIP3 H149583 8.442 7.025 11.474 -2.3577 -0.9013 0.7226 31003TIP3 H249584 8.441 6.874 11.483 1.2279 -1.1021 -0.8050 31004TIP3 OH249585 2.769 10.128 1.534 -0.0321 -0.0502 -0.1414 31004TIP3 H149586 2.849 10.149 1.486 1.4198 0.4925 2.3370 31004TIP3 H249587 2.797 10.120 1.625 -2.6470 -0.9076 0.6838 31005TIP3 OH249588 9.714 0.209 0.314 -0.2876 -0.0985 -0.2677 31005TIP3 H149589 9.769 0.131 0.314 -1.3230 -0.8610 0.2492 31005TIP3 H249590 9.774 0.281 0.297 1.0132 -0.7859 1.1410 31006TIP3 OH249591 5.012 6.631 11.642 0.4680 0.9239 0.0077 31006TIP3 H149592 4.935 6.687 11.649 0.9192 1.3900 1.4135 31006TIP3 H249593 5.076 6.668 11.703 0.7795 -1.1223 1.0211 31007TIP3 OH249594 2.412 11.477 4.254 0.8645 -0.2857 -0.5544 31007TIP3 H149595 2.449 11.496 4.340 -1.3110 0.8835 0.1769 31007TIP3 H249596 2.379 11.387 4.262 0.9788 -0.3071 -0.3055 31008TIP3 OH249597 0.697 3.360 7.913 0.0722 -0.3660 0.6298 31008TIP3 H149598 0.684 3.398 7.827 -0.2207 -1.2107 0.2920 31008TIP3 H249599 0.636 3.408 7.970 -0.6216 -0.6266 0.1252 31009TIP3 OH249600 11.192 7.106 3.174 0.1936 0.0252 -0.2015 31009TIP3 H149601 11.098 7.105 3.160 -0.1891 0.7115 1.9272 31009TIP3 H249602 11.219 7.194 3.151 0.0905 0.2024 0.3355 31010TIP3 OH249603 11.804 0.658 10.880 -0.0626 0.5174 0.2735 31010TIP3 H149604 11.790 0.642 10.787 3.2556 -0.2805 -0.2014 31010TIP3 H249605 11.806 0.754 10.888 0.1579 0.5867 -0.5845 31011TIP3 OH249606 8.434 10.867 10.278 -0.2390 0.1532 -0.4145 31011TIP3 H149607 8.449 10.925 10.204 0.0194 1.1318 0.3942 31011TIP3 H249608 8.339 10.871 10.293 -0.1941 0.5239 -0.2312 31012TIP3 OH249609 2.216 5.375 11.396 0.0581 0.2723 -0.2729 31012TIP3 H149610 2.217 5.328 11.480 3.3315 -1.3885 -1.0576 31012TIP3 H249611 2.132 5.352 11.357 -0.1591 -1.6920 1.1592 31013TIP3 OH249612 5.124 1.147 8.777 -0.5559 0.6010 -0.3232 31013TIP3 H149613 5.200 1.090 8.791 0.6535 1.9796 -0.9709 31013TIP3 H249614 5.049 1.089 8.780 0.5766 -0.9072 -0.2223 31014TIP3 OH249615 9.395 7.426 1.601 -0.4614 0.6038 -0.2793 31014TIP3 H149616 9.462 7.360 1.619 0.0860 0.9748 -0.9085 31014TIP3 H249617 9.323 7.377 1.563 -1.1039 0.0066 1.6399 31015TIP3 OH249618 7.834 2.409 0.797 -0.7237 0.2787 -0.1873 31015TIP3 H149619 7.822 2.412 0.702 -0.3259 -1.4695 -0.3351 31015TIP3 H249620 7.878 2.325 0.813 -1.0465 0.4027 1.5717 31016TIP3 OH249621 5.740 9.597 1.630 -0.3527 0.1012 0.3760 31016TIP3 H149622 5.683 9.579 1.705 -1.5388 1.8864 -0.0355 31016TIP3 H249623 5.736 9.517 1.578 0.1624 -1.0247 1.9800 31017TIP3 OH249624 2.992 8.953 10.002 -0.6044 -0.4436 0.4922 31017TIP3 H149625 3.067 8.903 10.036 -0.5077 -0.9186 -0.3752 31017TIP3 H249626 3.009 8.959 9.908 -1.2062 0.2342 0.4252 31018TIP3 OH249627 4.588 9.666 12.945 0.0565 0.0482 -0.2985 31018TIP3 H149628 4.660 9.612 12.913 0.3411 0.4913 -0.4155 31018TIP3 H249629 4.572 9.633 13.034 -1.0903 -1.5387 -1.0463 31019TIP3 OH249630 1.876 2.891 1.923 -0.1323 -0.8167 0.0083 31019TIP3 H149631 1.856 2.912 1.832 0.0723 0.4597 0.2374 31019TIP3 H249632 1.969 2.908 1.932 -0.3617 0.1491 0.7258 31020TIP3 OH249633 11.206 7.231 8.102 0.1447 1.0778 -0.2560 31020TIP3 H149634 11.294 7.213 8.134 -0.4175 -1.0065 0.3377 31020TIP3 H249635 11.215 7.234 8.007 0.7684 0.0445 -0.2511 31021TIP3 OH249636 0.478 1.747 12.395 0.3339 0.4615 -0.0519 31021TIP3 H149637 0.392 1.712 12.373 0.7213 -0.7522 0.2731 31021TIP3 H249638 0.497 1.811 12.326 -0.6755 0.4989 -0.3065 31022TIP3 OH249639 9.138 6.493 3.504 0.4473 0.1682 0.3613 31022TIP3 H149640 9.136 6.474 3.598 -1.0507 0.2540 0.3761 31022TIP3 H249641 9.080 6.569 3.494 0.2262 -0.1212 -0.6847 31023TIP3 OH249642 8.957 2.884 0.087 0.4751 0.2298 -0.0262 31023TIP3 H149643 8.948 2.977 0.105 1.6011 0.6523 -1.4820 31023TIP3 H249644 8.897 2.868 0.014 -1.3805 -0.7040 1.5919 31024TIP3 OH249645 0.984 0.350 9.328 0.1147 0.1329 -0.9653 31024TIP3 H149646 1.041 0.284 9.367 -0.8638 -0.1211 0.0835 31024TIP3 H249647 0.999 0.342 9.233 1.8300 0.1208 -0.7223 31025TIP3 OH249648 9.902 3.709 10.345 0.1701 1.0464 0.0948 31025TIP3 H149649 9.910 3.756 10.428 1.5468 1.0329 -0.0022 31025TIP3 H249650 9.907 3.777 10.278 1.3819 0.8663 -0.0232 31026TIP3 OH249651 6.198 10.307 0.144 0.4197 0.1119 0.4129 31026TIP3 H149652 6.118 10.335 0.100 -0.4611 -0.7982 1.3574 31026TIP3 H249653 6.266 10.365 0.111 -0.5702 0.7046 -0.6493 31027TIP3 OH249654 3.417 10.616 2.098 -0.0215 -0.2349 -0.4253 31027TIP3 H149655 3.448 10.697 2.058 2.1429 -0.7025 0.1550 31027TIP3 H249656 3.402 10.557 2.024 -0.6259 0.3730 -0.7894 31028TIP3 OH249657 4.343 5.483 12.915 -0.2122 0.8956 -0.8330 31028TIP3 H149658 4.410 5.542 12.880 0.8386 -0.5045 -1.2722 31028TIP3 H249659 4.331 5.417 12.847 -2.9171 1.6967 -1.2797 31029TIP3 OH249660 2.956 4.281 0.076 -0.3080 0.4654 -0.4835 31029TIP3 H149661 2.988 4.348 0.137 1.5460 0.6863 -1.6330 31029TIP3 H249662 2.970 4.198 0.122 0.2320 0.6821 -0.2441 31030TIP3 OH249663 3.031 6.742 2.448 0.2377 -0.5086 0.9030 31030TIP3 H149664 3.118 6.730 2.411 0.7338 1.3861 1.3238 31030TIP3 H249665 2.971 6.714 2.378 1.1674 -1.5094 0.4874 31031TIP3 OH249666 1.896 3.407 1.343 0.4042 0.0784 -0.6432 31031TIP3 H149667 1.961 3.474 1.321 0.8849 0.4746 1.7440 31031TIP3 H249668 1.875 3.423 1.435 1.1289 -3.5394 0.2934 31032TIP3 OH249669 5.472 10.563 10.956 -0.3338 0.1376 -0.3722 31032TIP3 H149670 5.450 10.656 10.951 0.7427 0.3410 -2.1471 31032TIP3 H249671 5.395 10.519 10.921 -0.4568 0.4180 -0.4595 31033TIP3 OH249672 9.489 5.069 0.986 0.1196 -0.4542 -0.3366 31033TIP3 H149673 9.449 5.135 0.929 1.4365 0.0720 -0.6699 31033TIP3 H249674 9.577 5.101 1.003 0.2625 -1.3664 0.7725 31034TIP3 OH249675 0.980 7.469 4.554 -0.4667 0.1371 0.1141 31034TIP3 H149676 0.959 7.533 4.623 1.0058 0.9532 -0.1404 31034TIP3 H249677 1.021 7.522 4.486 -0.5306 -0.8926 -0.7321 31035TIP3 OH249678 9.705 8.389 8.609 -0.3620 0.5465 0.1797 31035TIP3 H149679 9.733 8.473 8.572 -1.2610 0.8093 0.0777 31035TIP3 H249680 9.613 8.382 8.584 -0.5098 -0.0881 0.8937 31036TIP3 OH249681 0.138 0.606 0.029 0.8177 -0.0173 -0.2193 31036TIP3 H149682 0.146 0.617 -0.066 1.3353 2.0849 0.0178 31036TIP3 H249683 0.072 0.670 0.055 1.1649 -0.1038 0.9228 31037TIP3 OH249684 9.863 4.134 1.376 0.0765 -0.7381 -0.1650 31037TIP3 H149685 9.953 4.105 1.388 -0.3364 -1.5519 1.2421 31037TIP3 H249686 9.836 4.097 1.292 1.8036 1.6058 -1.8518 31038TIP3 OH249687 1.710 4.612 10.450 -0.4723 -0.3721 -0.2239 31038TIP3 H149688 1.717 4.602 10.355 0.5327 0.0775 -0.2171 31038TIP3 H249689 1.619 4.634 10.466 -0.2213 1.7044 -1.3130 31039TIP3 OH249690 3.698 2.652 11.598 0.4913 -0.5560 0.2577 31039TIP3 H149691 3.703 2.649 11.694 2.6124 1.1731 0.2694 31039TIP3 H249692 3.687 2.745 11.578 -1.4986 -1.0309 -1.1811 31040TIP3 OH249693 3.036 0.635 3.087 0.1163 -0.5145 -0.2480 31040TIP3 H149694 3.036 0.668 2.997 1.4033 -0.4448 -0.2364 31040TIP3 H249695 2.958 0.674 3.127 -0.1589 -0.0980 -1.1682 31041TIP3 OH249696 7.759 0.781 12.533 -0.4490 -0.0494 -0.5124 31041TIP3 H149697 7.742 0.871 12.560 0.1009 0.0233 -0.3893 31041TIP3 H249698 7.850 0.765 12.560 -0.5355 -0.6306 -0.5565 31042TIP3 OH249699 3.103 0.636 0.405 0.1024 0.0445 -0.0137 31042TIP3 H149700 3.053 0.711 0.437 0.7079 0.6046 -0.3339 31042TIP3 H249701 3.118 0.581 0.482 -1.1315 -0.2211 0.0549 31043TIP3 OH249702 5.043 8.300 11.203 -0.5773 -0.4475 0.1473 31043TIP3 H149703 5.118 8.358 11.218 -0.7084 -0.6327 1.7750 31043TIP3 H249704 5.077 8.230 11.147 0.6845 -0.9013 1.4240 31044TIP3 OH249705 7.492 5.594 11.969 -0.1318 -0.1072 -0.2889 31044TIP3 H149706 7.580 5.599 11.931 0.3525 0.5591 0.8855 31044TIP3 H249707 7.446 5.669 11.930 -0.4206 -0.8493 -1.4346 31045TIP3 OH249708 11.212 7.336 0.245 0.4791 0.1665 -0.2535 31045TIP3 H149709 11.224 7.292 0.330 1.7587 -0.2585 -0.6397 31045TIP3 H249710 11.119 7.324 0.226 0.4242 -0.7911 0.5195 31046TIP3 OH249711 4.870 2.147 4.476 -0.1945 0.0687 0.1830 31046TIP3 H149712 4.949 2.189 4.442 -1.3395 -0.1623 -3.1991 31046TIP3 H249713 4.799 2.185 4.424 -1.9033 -2.1416 0.7303 31047TIP3 OH249714 2.124 8.476 8.042 0.4666 -0.3117 -0.1330 31047TIP3 H149715 2.036 8.456 8.010 0.7664 -1.0346 -0.5238 31047TIP3 H249716 2.149 8.555 7.994 0.1347 -0.2472 -0.2054 31048TIP3 OH249717 5.510 11.844 2.316 -0.3331 0.0791 -0.0324 31048TIP3 H149718 5.445 11.774 2.323 -0.7591 0.4306 -0.3835 31048TIP3 H249719 5.583 11.815 2.372 -0.2139 -0.9583 -0.6811 31049TIP3 OH249720 9.834 10.563 9.960 0.1732 0.1261 0.0064 31049TIP3 H149721 9.781 10.540 10.036 -1.7148 1.3874 -0.8302 31049TIP3 H249722 9.834 10.484 9.906 -0.7641 0.0429 0.1069 31050TIP3 OH249723 9.458 2.327 11.003 0.5571 -0.2389 -0.2412 31050TIP3 H149724 9.401 2.348 10.929 0.3487 -1.8851 -0.5769 31050TIP3 H249725 9.415 2.368 11.078 0.1455 0.4581 -0.8401 31051TIP3 OH249726 3.134 9.529 3.556 0.2655 -0.1963 -0.4670 31051TIP3 H149727 3.149 9.526 3.461 0.1604 -0.5590 -0.4751 31051TIP3 H249728 3.044 9.558 3.565 -0.1050 -1.2959 -0.5154 31052TIP3 OH249729 0.488 1.728 0.651 0.5256 -0.7786 -1.0312 31052TIP3 H149730 0.432 1.803 0.672 1.5039 -0.7538 2.1069 31052TIP3 H249731 0.555 1.764 0.593 0.7255 0.7148 0.0538 31053TIP3 OH249732 9.630 1.666 1.529 -0.0484 0.3736 0.0565 31053TIP3 H149733 9.656 1.656 1.438 1.2600 -0.9137 0.5363 31053TIP3 H249734 9.673 1.593 1.575 -0.5655 1.0590 1.7144 31054TIP3 OH249735 4.838 11.135 11.032 0.0341 0.1981 -0.5046 31054TIP3 H149736 4.839 11.085 10.950 1.7832 -0.5230 -0.0741 31054TIP3 H249737 4.893 11.085 11.092 -0.5328 1.1521 0.8731 31055TIP3 OH249738 10.988 11.367 4.618 0.5403 0.1636 0.3958 31055TIP3 H149739 11.076 11.392 4.591 0.9835 -0.9645 0.7043 31055TIP3 H249740 11.000 11.284 4.666 -0.5679 0.5097 1.3381 31056TIP3 OH249741 9.572 2.961 8.720 0.0061 -0.0764 0.3894 31056TIP3 H149742 9.562 2.868 8.698 0.8954 -0.3972 1.2630 31056TIP3 H249743 9.570 3.006 8.635 0.9665 -1.0323 -0.1659 31057TIP3 OH249744 0.150 3.993 4.417 0.0517 0.4555 0.1535 31057TIP3 H149745 0.134 4.088 4.416 -0.1588 0.4205 -1.5497 31057TIP3 H249746 0.217 3.981 4.484 -0.9504 1.6221 1.4473 31058TIP3 OH249747 5.390 5.274 0.535 1.2117 0.5673 -0.3548 31058TIP3 H149748 5.300 5.243 0.548 0.7690 1.5202 -0.9754 31058TIP3 H249749 5.437 5.198 0.500 0.6794 0.0204 0.1077 31059TIP3 OH249750 8.630 11.004 10.144 -0.1457 -0.4698 0.4781 31059TIP3 H149751 8.634 10.921 10.098 -0.1068 0.8071 -2.0243 31059TIP3 H249752 8.661 11.068 10.081 0.4542 1.3970 2.5247 31060TIP3 OH249753 7.934 0.110 2.110 0.4423 -0.2880 -0.4688 31060TIP3 H149754 7.981 0.031 2.138 1.7838 0.9139 0.8791 31060TIP3 H249755 7.919 0.097 2.017 1.1705 -1.8650 -0.4021 31061TIP3 OH249756 6.218 8.925 3.325 -0.8413 0.2926 -0.5542 31061TIP3 H149757 6.136 8.909 3.279 -0.8140 0.7058 -0.7490 31061TIP3 H249758 6.249 8.838 3.351 -0.8385 0.0544 -1.3403 31062TIP3 OH249759 3.267 1.062 1.283 -0.0090 -0.0928 -0.2869 31062TIP3 H149760 3.208 1.062 1.358 -0.3915 1.6959 -0.5617 31062TIP3 H249761 3.210 1.048 1.207 -0.0685 1.3335 -0.5236 31063TIP3 OH249762 0.337 9.707 11.541 -0.4297 0.1672 0.6002 31063TIP3 H149763 0.291 9.779 11.498 0.8593 0.7728 0.1905 31063TIP3 H249764 0.425 9.708 11.503 0.3294 -0.1582 2.2439 31064TIP3 OH249765 11.368 2.514 9.838 0.4938 -0.0760 0.5121 31064TIP3 H149766 11.273 2.501 9.844 0.7830 -2.1093 1.7253 31064TIP3 H249767 11.383 2.602 9.873 -1.0732 1.1049 -1.5485 31065TIP3 OH249768 4.013 0.415 10.844 0.1655 0.5184 0.0323 31065TIP3 H149769 4.011 0.319 10.845 -0.0578 0.4432 -2.1090 31065TIP3 H249770 4.046 0.439 10.930 -0.2875 -1.4612 0.8255 31066TIP3 OH249771 3.063 10.197 0.274 0.3826 -0.2658 -0.0850 31066TIP3 H149772 3.112 10.116 0.285 -0.5002 -0.5861 2.1132 31066TIP3 H249773 2.994 10.176 0.211 1.7564 -0.3946 -1.6058 31067TIP3 OH249774 7.898 5.818 11.098 0.3573 0.1696 0.4283 31067TIP3 H149775 7.817 5.772 11.119 0.5061 -0.6230 -0.6913 31067TIP3 H249776 7.951 5.754 11.052 0.5549 1.4568 -1.2060 31068TIP3 OH249777 7.694 1.626 7.945 0.0574 0.3121 -0.0518 31068TIP3 H149778 7.759 1.639 7.876 -0.7585 -0.5471 -1.0226 31068TIP3 H249779 7.667 1.715 7.969 -0.2113 0.6244 -1.4157 31069TIP3 OH249780 4.847 5.570 8.618 -0.0728 -0.4922 0.5187 31069TIP3 H149781 4.831 5.587 8.711 -2.0471 0.5865 0.0338 31069TIP3 H249782 4.780 5.621 8.572 2.1884 0.7956 -1.6165 31070TIP3 OH249783 6.405 7.584 12.096 0.5850 0.5609 -0.0211 31070TIP3 H149784 6.431 7.551 12.011 0.4624 2.0135 -0.6490 31070TIP3 H249785 6.472 7.554 12.156 1.2207 0.3823 -0.8145 31071TIP3 OH249786 5.588 6.191 10.871 -0.2830 0.8277 -0.1583 31071TIP3 H149787 5.494 6.191 10.890 -0.1656 0.4787 0.4754 31071TIP3 H249788 5.628 6.156 10.951 0.4035 1.1794 -0.3414 31072TIP3 OH249789 2.969 3.271 4.495 0.7791 -0.7130 -0.3578 31072TIP3 H149790 2.962 3.190 4.546 0.9294 -0.7911 -0.4626 31072TIP3 H249791 2.878 3.299 4.482 0.7589 0.7163 2.2093 31073TIP3 OH249792 10.011 2.625 7.927 -0.2602 0.1898 -0.0897 31073TIP3 H149793 9.983 2.707 7.968 -1.8991 -1.4215 2.3189 31073TIP3 H249794 9.965 2.623 7.844 -2.8883 0.2869 1.2596 31074TIP3 OH249795 0.893 1.170 1.797 0.4316 -0.8432 -0.3622 31074TIP3 H149796 0.973 1.177 1.745 -0.2733 1.7647 -1.2576 31074TIP3 H249797 0.900 1.241 1.861 -0.5026 -1.5338 0.5376 31075TIP3 OH249798 8.784 1.351 -0.004 0.6859 -0.3214 0.5571 31075TIP3 H149799 8.855 1.289 0.012 1.1728 0.3378 1.0203 31075TIP3 H249800 8.745 1.366 0.083 0.6559 0.1200 0.4679 31076TIP3 OH249801 0.810 2.300 10.145 -0.0417 0.6701 -0.6111 31076TIP3 H149802 0.810 2.390 10.177 0.0117 0.2398 0.6545 31076TIP3 H249803 0.717 2.276 10.141 -0.0265 0.5367 -0.2097 31077TIP3 OH249804 3.506 1.657 12.068 -0.6690 -0.0814 0.2552 31077TIP3 H149805 3.429 1.701 12.034 -0.0396 -0.0659 -1.2121 31077TIP3 H249806 3.574 1.673 12.003 0.1169 -1.5247 0.6725 31078TIP3 OH249807 4.933 5.488 0.334 -0.4954 -0.2807 0.2819 31078TIP3 H149808 4.852 5.437 0.334 -1.3895 1.0488 1.4235 31078TIP3 H249809 4.915 5.561 0.393 0.9690 0.9608 -0.7148 31079TIP3 OH249810 5.318 5.456 1.625 -0.0061 -0.1226 0.2565 31079TIP3 H149811 5.243 5.500 1.584 -0.1324 -0.2298 0.3719 31079TIP3 H249812 5.367 5.418 1.551 0.5622 0.9177 0.0833 31080TIP3 OH249813 0.785 0.043 1.497 0.4504 0.3441 -0.2941 31080TIP3 H149814 0.773 -0.023 1.565 0.2829 1.8007 1.1395 31080TIP3 H249815 0.719 0.021 1.431 -0.9230 0.1849 1.0760 31081TIP3 OH249816 11.266 5.422 10.576 0.3524 0.6092 -0.1209 31081TIP3 H149817 11.242 5.335 10.545 -3.2074 0.9648 1.1666 31081TIP3 H249818 11.308 5.464 10.500 -2.4442 -0.5554 -2.4961 31082TIP3 OH249819 2.891 11.714 2.924 -0.1267 -0.2914 0.1849 31082TIP3 H149820 2.815 11.729 2.980 0.1970 -0.8655 0.7845 31082TIP3 H249821 2.910 11.800 2.886 -3.2709 -0.7197 -2.8396 31083TIP3 OH249822 11.622 5.585 10.179 0.0288 0.2975 -0.3561 31083TIP3 H149823 11.669 5.623 10.105 -0.2212 3.2583 0.8550 31083TIP3 H249824 11.687 5.530 10.223 0.5993 -0.3071 -1.8925 31084TIP3 OH249825 9.633 11.240 4.282 0.5140 -0.6840 0.3247 31084TIP3 H149826 9.611 11.239 4.375 1.5086 -2.1048 0.5987 31084TIP3 H249827 9.553 11.265 4.237 -0.1864 -0.7300 1.5308 31085TIP3 OH249828 4.466 11.805 12.256 -0.1734 -0.6615 0.1306 31085TIP3 H149829 4.394 11.777 12.200 -0.5970 -0.4677 0.5819 31085TIP3 H249830 4.429 11.870 12.315 0.9233 1.3466 -1.2625 31086TIP3 OH249831 4.143 2.287 11.606 0.1655 -0.0628 0.2512 31086TIP3 H149832 4.149 2.305 11.700 0.9201 -1.9560 0.6119 31086TIP3 H249833 4.138 2.373 11.566 0.1198 0.8065 2.0070 31087TIP3 OH249834 5.228 10.801 4.539 -0.6438 -0.4666 0.4867 31087TIP3 H149835 5.195 10.830 4.624 0.1227 0.2434 0.5448 31087TIP3 H249836 5.189 10.861 4.476 -1.1956 -0.9807 0.3256 31088TIP3 OH249837 2.310 9.332 0.021 0.0567 0.2131 0.5296 31088TIP3 H149838 2.268 9.255 0.060 2.1124 -0.6708 1.1173 31088TIP3 H249839 2.341 9.383 0.096 0.7720 0.4046 0.1127 31089TIP3 OH249840 5.437 2.181 8.572 0.2860 0.2399 0.2293 31089TIP3 H149841 5.374 2.184 8.499 0.6523 -1.0264 -0.1708 31089TIP3 H249842 5.495 2.256 8.556 0.6946 -0.3273 -1.1082 31090TIP3 OH249843 8.356 1.516 8.861 0.0515 -0.2009 0.3759 31090TIP3 H149844 8.363 1.422 8.875 -2.3934 -0.3624 0.9097 31090TIP3 H249845 8.310 1.524 8.777 -0.8284 0.4829 0.9130 31091TIP3 OH249846 10.041 10.268 9.937 -0.2673 0.2398 -0.4412 31091TIP3 H149847 9.998 10.187 9.909 -0.3701 0.1362 0.0202 31091TIP3 H249848 10.067 10.252 10.027 -0.6983 0.8902 -0.2008 31092TIP3 OH249849 1.709 7.033 10.453 0.4119 -0.2093 -0.0246 31092TIP3 H149850 1.778 7.059 10.392 -0.2052 -2.0811 -1.6092 31092TIP3 H249851 1.646 6.986 10.399 -1.7487 0.7460 1.5101 31093TIP3 OH249852 11.677 4.456 11.507 0.0947 0.2217 -0.4104 31093TIP3 H149853 11.632 4.479 11.588 -0.8315 1.9278 -1.3544 31093TIP3 H249854 11.770 4.469 11.525 -0.1586 1.3124 0.1622 31094TIP3 OH249855 6.233 3.165 2.769 -0.0620 -0.0799 -0.0291 31094TIP3 H149856 6.274 3.202 2.691 0.3877 -0.6322 -0.0669 31094TIP3 H249857 6.287 3.196 2.842 0.4283 -0.7937 -0.0773 31095TIP3 OH249858 1.614 9.456 1.741 0.0031 -0.2759 -0.4580 31095TIP3 H149859 1.672 9.381 1.741 0.6456 0.2082 -1.1413 31095TIP3 H249860 1.576 9.457 1.653 -0.5136 -0.1886 -0.2369 31096TIP3 OH249861 10.361 10.706 11.380 0.3802 -0.1572 0.3892 31096TIP3 H149862 10.413 10.714 11.300 0.7137 -2.4384 0.3022 31096TIP3 H249863 10.309 10.786 11.383 0.8596 0.2984 -1.7372 31097TIP3 OH249864 0.669 2.625 2.235 0.0438 -0.2383 -0.0483 31097TIP3 H149865 0.618 2.584 2.165 0.4007 1.5637 -1.4139 31097TIP3 H249866 0.735 2.559 2.258 -1.3058 -1.6337 0.0483 31098TIP3 OH249867 6.213 11.763 10.691 0.2881 0.8032 0.2920 31098TIP3 H149868 6.241 11.824 10.623 0.6472 0.7741 0.4154 31098TIP3 H249869 6.256 11.681 10.670 -0.0805 0.6269 0.2109 31099TIP3 OH249870 5.217 3.050 9.186 0.7289 0.2738 -0.0053 31099TIP3 H149871 5.230 3.018 9.275 2.4168 -2.7320 -1.2090 31099TIP3 H249872 5.305 3.077 9.157 1.1741 -2.9457 -2.1266 31100TIP3 OH249873 11.625 1.061 9.879 -0.7961 0.0310 -0.1120 31100TIP3 H149874 11.713 1.073 9.914 -0.5521 0.9223 -1.0118 31100TIP3 H249875 11.578 1.017 9.950 -0.2635 1.5822 1.2751 31101TIP3 OH249876 0.466 1.628 3.297 -0.0962 -0.0525 0.1393 31101TIP3 H149877 0.560 1.612 3.288 0.0909 0.3739 1.1635 31101TIP3 H249878 0.425 1.554 3.253 0.7295 -1.5386 1.7353 31102TIP3 OH249879 5.175 7.689 9.363 0.6548 -0.4369 -0.3556 31102TIP3 H149880 5.198 7.782 9.370 -0.4029 -0.2010 0.2710 31102TIP3 H249881 5.177 7.657 9.453 -0.9771 -0.4971 -0.3092 31103TIP3 OH249882 11.435 6.340 2.616 -0.3564 -0.0910 -0.3322 31103TIP3 H149883 11.440 6.278 2.689 -0.5693 -0.7980 -0.9082 31103TIP3 H249884 11.526 6.360 2.595 -0.2064 -1.6972 -1.3761 31104TIP3 OH249885 2.710 11.023 10.300 -0.6500 -0.5108 0.1131 31104TIP3 H149886 2.666 11.089 10.246 -0.7547 1.0793 2.0400 31104TIP3 H249887 2.652 10.947 10.298 -1.0225 -0.2283 -1.3383 31105TIP3 OH249888 4.108 7.736 11.483 0.4923 -0.1446 0.5996 31105TIP3 H149889 4.046 7.715 11.552 0.5147 0.2042 0.7300 31105TIP3 H249890 4.090 7.828 11.462 0.3109 -0.3165 -0.0388 31106TIP3 OH249891 6.973 2.532 10.065 0.4727 0.2212 -0.1122 31106TIP3 H149892 7.055 2.576 10.042 -0.2404 1.8569 0.3183 31106TIP3 H249893 6.956 2.559 10.155 0.1834 -1.2738 0.3008 31107TIP3 OH249894 5.758 5.444 0.045 -0.3083 -0.6152 -0.3942 31107TIP3 H149895 5.766 5.351 0.065 0.9027 -0.4899 -0.2439 31107TIP3 H249896 5.721 5.446 -0.044 -1.6355 -1.2059 0.1150 31108TIP3 OH249897 3.762 2.754 0.829 0.8557 0.1879 0.0961 31108TIP3 H149898 3.840 2.755 0.773 2.1730 -1.3295 1.7848 31108TIP3 H249899 3.782 2.817 0.898 0.3518 0.1764 0.2539 31109TIP3 OH249900 1.020 9.708 0.739 0.0934 0.2790 0.0702 31109TIP3 H149901 0.991 9.788 0.695 2.5082 0.4438 -1.3549 31109TIP3 H249902 0.995 9.637 0.680 0.4243 0.2101 0.0141 31110TIP3 OH249903 7.411 7.264 2.409 0.1481 -0.2364 0.3147 31110TIP3 H149904 7.404 7.197 2.341 -0.4119 -1.7136 1.7763 31110TIP3 H249905 7.458 7.221 2.480 0.1733 1.0783 1.1167 31111TIP3 OH249906 0.667 9.108 11.243 -0.2151 -0.1591 -0.1810 31111TIP3 H149907 0.678 9.162 11.321 -0.7801 1.7561 -1.3518 31111TIP3 H249908 0.572 9.102 11.232 -0.1624 1.4304 -1.8761 31112TIP3 OH249909 1.933 6.144 1.345 0.5854 0.0224 -0.0166 31112TIP3 H149910 1.962 6.222 1.297 1.4968 0.0859 0.6095 31112TIP3 H249911 1.904 6.083 1.277 3.0849 -0.4033 -0.8002 31113TIP3 OH249912 7.813 8.986 11.207 -0.1034 0.3270 -0.3355 31113TIP3 H149913 7.756 8.910 11.199 -0.3729 0.6424 -1.9245 31113TIP3 H249914 7.864 8.971 11.286 -0.7774 -1.0656 -0.1442 31114TIP3 OH249915 2.102 0.557 1.518 0.0696 -0.0708 0.4291 31114TIP3 H149916 2.033 0.526 1.577 1.3699 0.7106 2.5133 31114TIP3 H249917 2.094 0.503 1.440 -1.5851 -1.3873 1.4361 31115TIP3 OH249918 4.409 5.254 1.353 0.6849 -0.0293 -0.4090 31115TIP3 H149919 4.448 5.167 1.364 -1.7108 -1.1126 0.1667 31115TIP3 H249920 4.315 5.239 1.356 0.1305 2.3333 -2.4789 31116TIP3 OH249921 11.323 8.886 4.085 -0.1571 0.2697 -0.6164 31116TIP3 H149922 11.311 8.881 4.180 -2.5517 0.3829 -0.8684 31116TIP3 H249923 11.246 8.932 4.053 1.6522 2.2489 -2.4435 31117TIP3 OH249924 8.635 2.946 7.893 0.4396 0.2059 -0.0284 31117TIP3 H149925 8.589 2.957 7.809 1.7314 -0.9185 -0.9286 31117TIP3 H249926 8.691 3.023 7.900 -0.2097 0.6671 0.1722 31118TIP3 OH249927 4.085 7.869 3.513 -0.2265 -0.2294 -0.5357 31118TIP3 H149928 4.157 7.822 3.555 0.5259 0.4514 -1.0317 31118TIP3 H249929 4.126 7.948 3.477 -1.1375 -0.0680 -1.2447 31119TIP3 OH249930 8.049 11.542 2.149 -0.5662 -0.3054 0.3122 31119TIP3 H149931 7.990 11.467 2.160 1.6180 -1.9677 1.3216 31119TIP3 H249932 8.055 11.553 2.054 1.7058 -3.7912 -0.1592 31120TIP3 OH249933 6.965 9.431 4.233 0.2063 -0.1322 -0.3163 31120TIP3 H149934 6.939 9.407 4.321 0.5403 -0.8159 -0.3989 31120TIP3 H249935 7.055 9.465 4.242 0.0569 0.2774 -0.3270 31121TIP3 OH249936 6.233 1.646 1.513 -0.4248 -0.0723 0.5858 31121TIP3 H149937 6.210 1.578 1.576 -2.2808 -0.0650 -0.0234 31121TIP3 H249938 6.167 1.714 1.526 -2.0343 -0.8382 -2.4709 31122TIP3 OH249939 8.272 4.828 11.920 -0.0374 0.6065 -0.1644 31122TIP3 H149940 8.291 4.889 11.992 0.1233 0.6844 -0.2730 31122TIP3 H249941 8.358 4.810 11.881 0.2403 -1.4061 1.2410 31123TIP3 OH249942 6.136 6.219 11.955 -0.0182 0.2475 -0.0314 31123TIP3 H149943 6.220 6.260 11.980 0.5223 0.1182 -1.5500 31123TIP3 H249944 6.132 6.139 12.007 -0.5705 1.6194 2.1746 31124TIP3 OH249945 3.868 2.498 11.897 -0.4269 -0.8180 0.0965 31124TIP3 H149946 3.924 2.562 11.852 -2.3951 -0.1937 -1.6432 31124TIP3 H249947 3.857 2.535 11.985 2.2103 -1.2353 0.7052 31125TIP3 OH249948 4.729 9.576 2.423 -0.0638 -0.0965 -0.6001 31125TIP3 H149949 4.784 9.632 2.479 1.3708 -0.4933 -1.5502 31125TIP3 H249950 4.684 9.638 2.366 -0.9640 0.2624 0.4589 31126TIP3 OH249951 0.170 5.164 3.290 0.1192 -0.1808 0.4909 31126TIP3 H149952 0.127 5.084 3.319 -1.2660 0.5662 0.5968 31126TIP3 H249953 0.174 5.157 3.195 1.7977 -1.2271 0.6017 31127TIP3 OH249954 8.916 9.836 11.636 -0.0543 -0.1036 -0.0333 31127TIP3 H149955 8.947 9.820 11.725 -1.1428 0.3385 0.4550 31127TIP3 H249956 8.841 9.895 11.647 -1.4769 -1.6268 -1.0624 31128TIP3 OH249957 11.767 5.006 11.879 0.1487 0.0346 0.4441 31128TIP3 H149958 11.708 4.934 11.858 0.0649 -0.7596 3.0476 31128TIP3 H249959 11.736 5.038 11.964 3.9786 -1.0538 2.4494 31129TIP3 OH249960 10.311 7.087 9.731 -0.1256 0.3588 -0.5243 31129TIP3 H149961 10.233 7.051 9.690 -0.6839 0.8439 0.0912 31129TIP3 H249962 10.345 7.149 9.666 0.3732 -0.6461 -1.2409 31130TIP3 OH249963 11.738 10.173 10.944 0.1542 0.4779 -0.4089 31130TIP3 H149964 11.697 10.231 10.881 -1.1962 -0.5657 -0.5289 31130TIP3 H249965 11.715 10.085 10.914 -1.8484 -0.0665 2.3190 31131TIP3 OH249966 10.731 2.969 1.354 -0.0644 -0.7612 0.2003 31131TIP3 H149967 10.731 2.964 1.449 1.1108 3.0563 0.5697 31131TIP3 H249968 10.811 3.017 1.332 -1.2747 0.2202 -2.5339 31132TIP3 OH249969 3.790 11.594 0.882 -0.2101 -0.5724 0.2768 31132TIP3 H149970 3.864 11.651 0.905 0.8422 -1.2554 -1.3023 31132TIP3 H249971 3.785 11.532 0.955 -0.7611 0.8914 1.5479 31133TIP3 OH249972 10.092 1.029 2.010 -0.2232 -0.2893 -0.2033 31133TIP3 H149973 10.111 0.990 2.096 0.9548 0.7166 0.0239 31133TIP3 H249974 10.044 0.961 1.963 -1.3899 -0.6860 1.4278 31134TIP3 OH249975 4.823 3.796 1.640 -0.1593 -0.3932 -0.0433 31134TIP3 H149976 4.778 3.881 1.642 -1.7601 -1.2152 1.1281 31134TIP3 H249977 4.754 3.733 1.617 1.2128 -1.2838 -1.9698 31135TIP3 OH249978 6.723 11.560 9.530 -0.0270 -0.0594 0.7277 31135TIP3 H149979 6.691 11.635 9.480 -0.9626 -1.9940 -1.8670 31135TIP3 H249980 6.818 11.566 9.526 -0.0070 -0.7321 -2.5701 31136TIP3 OH249981 6.845 9.814 10.949 -0.7816 -0.3087 -0.0321 31136TIP3 H149982 6.926 9.766 10.963 -0.0228 0.9825 0.1085 31136TIP3 H249983 6.840 9.826 10.854 -1.3149 -1.2232 -0.1290 31137TIP3 OH249984 1.073 9.067 12.336 0.2558 -0.1740 -0.0213 31137TIP3 H149985 0.997 9.064 12.393 0.0011 0.2883 -0.3318 31137TIP3 H249986 1.101 8.976 12.327 -0.5283 -0.3927 -0.2696 31138TIP3 OH249987 10.536 3.533 0.829 0.1330 0.3324 0.4685 31138TIP3 H149988 10.492 3.544 0.913 -0.0066 3.9180 0.0449 31138TIP3 H249989 10.589 3.611 0.819 0.8630 -0.4213 -2.4035 31139TIP3 OH249990 4.144 11.246 9.453 0.5392 0.3571 0.0589 31139TIP3 H149991 4.175 11.157 9.439 1.7341 0.6292 0.8289 31139TIP3 H249992 4.132 11.253 9.547 -1.4359 0.4393 -0.1463 31140TIP3 OH249993 10.005 1.359 3.962 -0.2298 0.0449 -0.4961 31140TIP3 H149994 9.994 1.271 3.925 -0.6782 0.0750 -0.4409 31140TIP3 H249995 10.100 1.373 3.963 -0.1438 -0.5043 -0.3567 31141TIP3 OH249996 3.510 11.542 3.101 0.7295 -0.3915 -0.0623 31141TIP3 H149997 3.574 11.471 3.105 -2.3172 -3.4035 0.0563 31141TIP3 H249998 3.487 11.549 3.008 0.4141 -0.1340 0.0337 31142TIP3 OH249999 7.867 6.023 9.041 0.5545 -0.5744 -0.1052 31142TIP3 H150000 7.908 5.936 9.041 0.0676 -0.8119 -0.3115 31142TIP3 H250001 7.854 6.043 9.134 2.9606 0.4073 0.0785 31143TIP3 OH250002 8.418 11.489 0.319 -0.3818 -0.6305 0.1450 31143TIP3 H150003 8.330 11.521 0.340 -0.2896 0.0004 -0.4121 31143TIP3 H250004 8.404 11.426 0.248 -0.0441 2.9528 -3.4949 31144TIP3 OH250005 4.017 3.139 9.483 -0.2390 -0.0320 -0.0060 31144TIP3 H150006 4.110 3.124 9.466 0.0966 0.5595 1.1900 31144TIP3 H250007 4.008 3.234 9.482 -0.8091 -0.0842 0.0249 31145TIP3 OH250008 3.204 5.352 3.542 -0.0245 0.4027 0.0738 31145TIP3 H150009 3.250 5.366 3.459 -1.7956 1.6733 -0.7552 31145TIP3 H250010 3.200 5.438 3.582 -2.7951 0.6524 -0.5507 31146TIP3 OH250011 3.838 4.523 3.276 0.5460 0.6911 -0.8166 31146TIP3 H150012 3.871 4.433 3.280 -1.4440 -0.1601 4.4234 31146TIP3 H250013 3.915 4.577 3.295 0.8824 -0.4963 1.6569 31147TIP3 OH250014 6.998 0.846 3.398 -0.2524 -0.0489 -0.2535 31147TIP3 H150015 6.945 0.853 3.319 -0.1423 -2.5184 -0.6208 31147TIP3 H250016 7.012 0.752 3.410 -1.2395 0.1054 3.3442 31148TIP3 OH250017 2.333 5.896 12.654 0.0809 0.3226 0.3298 31148TIP3 H150018 2.366 5.851 12.732 -0.1255 -0.0759 0.1940 31148TIP3 H250019 2.382 5.977 12.650 1.1423 -0.3124 0.0562 31149TIP3 OH250020 0.195 9.294 4.790 -0.1655 0.0578 0.3703 31149TIP3 H150021 0.135 9.332 4.854 -0.6978 -2.0012 1.1934 31149TIP3 H250022 0.282 9.306 4.827 -0.5392 -2.1527 2.1744 31150TIP3 OH250023 2.313 7.560 1.322 0.1733 -0.4730 -0.2391 31150TIP3 H150024 2.351 7.480 1.287 0.7880 0.5276 -1.9534 31150TIP3 H250025 2.317 7.623 1.250 -2.3811 0.4692 0.3087 31151TIP3 OH250026 1.408 0.092 4.627 0.1118 -0.1571 -0.2694 31151TIP3 H150027 1.441 0.155 4.691 -2.3565 -0.6361 1.6311 31151TIP3 H250028 1.459 0.013 4.642 0.0525 -0.0308 0.6492 31152TIP3 OH250029 7.497 9.595 1.488 0.0984 -0.2346 -0.2436 31152TIP3 H150030 7.583 9.573 1.452 -0.6551 -1.9164 -1.1159 31152TIP3 H250031 7.450 9.633 1.414 0.0199 0.5078 0.1834 31153TIP3 OH250032 1.217 7.735 11.151 0.0863 0.1334 0.3413 31153TIP3 H150033 1.212 7.707 11.242 -1.4239 -1.7223 -0.2457 31153TIP3 H250034 1.274 7.670 11.109 -0.6770 -0.0870 -0.3761 31154TIP3 OH250035 2.149 2.413 11.226 -0.5338 0.3512 -0.9673 31154TIP3 H150036 2.094 2.338 11.247 -1.3305 0.3416 -2.9154 31154TIP3 H250037 2.117 2.483 11.284 0.4029 -0.8017 1.0592 31155TIP3 OH250038 11.205 0.341 3.103 0.0790 0.6323 -0.0073 31155TIP3 H150039 11.182 0.364 3.193 1.1251 0.2041 0.3977 31155TIP3 H250040 11.258 0.261 3.112 -0.6263 0.0240 -1.0859 31156TIP3 OH250041 9.427 0.154 1.662 0.0427 0.2775 0.0996 31156TIP3 H150042 9.472 0.071 1.678 0.4642 0.8452 2.1083 31156TIP3 H250043 9.497 0.216 1.644 -0.2518 0.2995 -1.0616 31157TIP3 OH250044 7.716 6.964 3.128 -0.0357 -0.3060 0.5307 31157TIP3 H150045 7.812 6.968 3.125 -0.0725 0.4826 0.2281 31157TIP3 H250046 7.690 7.047 3.166 -0.6384 -0.1404 -0.2243 31158TIP3 OH250047 0.929 10.524 12.743 -0.0767 0.6178 0.3856 31158TIP3 H150048 0.857 10.539 12.682 1.0274 0.7740 -0.9271 31158TIP3 H250049 1.002 10.575 12.707 0.9274 -0.1915 1.2127 31159TIP3 OH250050 11.683 0.661 9.474 0.6894 0.1700 0.3538 31159TIP3 H150051 11.775 0.636 9.480 0.4309 -0.4872 2.3582 31159TIP3 H250052 11.679 0.749 9.512 0.7352 0.9584 -1.4055 31160TIP3 OH250053 8.855 5.592 8.436 -0.5508 0.0576 -0.0825 31160TIP3 H150054 8.932 5.644 8.413 0.0420 -0.6914 0.1730 31160TIP3 H250055 8.885 5.501 8.430 -0.9157 -0.2088 1.7690 31161TIP3 OH250056 6.748 1.856 9.671 0.0704 0.2777 0.1534 31161TIP3 H150057 6.712 1.920 9.610 -1.5738 -1.1428 -0.4468 31161TIP3 H250058 6.691 1.780 9.662 0.8670 -0.6231 2.1741 31162TIP3 OH250059 10.281 7.534 9.617 -0.3036 -0.5733 -0.4351 31162TIP3 H150060 10.321 7.535 9.530 -0.9108 -1.6259 -0.7531 31162TIP3 H250061 10.193 7.500 9.602 -1.7008 2.4711 0.1127 31163TIP3 OH250062 6.307 4.468 9.503 0.0829 -0.1545 0.3481 31163TIP3 H150063 6.316 4.394 9.564 -0.5853 0.6654 1.4928 31163TIP3 H250064 6.394 4.508 9.502 -0.0821 0.2819 1.4141 31164TIP3 OH250065 2.009 0.387 12.363 0.7116 -0.0400 0.3210 31164TIP3 H150066 1.973 0.397 12.275 0.5592 -1.3429 0.2178 31164TIP3 H250067 1.937 0.410 12.421 -0.1932 -2.1209 0.1113 31165TIP3 OH250068 10.715 2.484 12.269 -0.7142 -0.5746 0.1043 31165TIP3 H150069 10.636 2.515 12.225 -1.0493 -0.3426 0.8383 31165TIP3 H250070 10.786 2.538 12.233 -1.4386 2.0122 2.2049 31166TIP3 OH250071 7.698 7.537 12.551 0.1130 -0.1258 0.5017 31166TIP3 H150072 7.643 7.598 12.600 -1.2651 -0.3215 -0.7233 31166TIP3 H250073 7.692 7.455 12.600 -0.3741 -0.0390 0.5913 31167TIP3 OH250074 6.921 3.592 0.605 -0.3272 0.0569 -0.0160 31167TIP3 H150075 6.935 3.640 0.523 -1.3613 1.1680 0.4344 31167TIP3 H250076 7.010 3.571 0.635 0.3931 3.7181 0.9355 31168TIP3 OH250077 2.429 9.543 9.869 0.9525 0.1918 -0.4521 31168TIP3 H150078 2.357 9.486 9.843 0.3715 1.7219 -2.4894 31168TIP3 H250079 2.506 9.505 9.827 1.2094 -0.9812 1.0412 31169TIP3 OH250080 9.948 1.092 3.898 -0.2702 0.4032 0.5108 31169TIP3 H150081 9.910 1.011 3.932 0.9285 0.0962 1.1998 31169TIP3 H250082 9.904 1.106 3.814 -1.3414 -0.3153 0.9251 31170TIP3 OH250083 10.310 3.368 1.106 0.4224 -1.1008 0.2747 31170TIP3 H150084 10.341 3.278 1.122 0.6241 -0.8190 1.5407 31170TIP3 H250085 10.277 3.398 1.190 0.2339 -0.0222 -0.1655 31171TIP3 OH250086 1.525 6.703 4.870 0.1924 -0.0334 0.4613 31171TIP3 H150087 1.450 6.666 4.823 -0.2942 -0.7589 1.7477 31171TIP3 H250088 1.488 6.778 4.918 0.6336 0.5619 -0.1097 31172TIP3 OH250089 11.252 0.382 11.012 0.2613 0.2297 -0.5739 31172TIP3 H150090 11.273 0.292 11.038 1.7899 0.8107 0.3279 31172TIP3 H250091 11.192 0.371 10.938 -1.7519 -1.4930 1.1728 31173TIP3 OH250092 4.723 2.742 10.403 -0.2917 -0.2660 -0.5560 31173TIP3 H150093 4.642 2.692 10.394 -1.1143 1.0949 -0.9163 31173TIP3 H250094 4.755 2.720 10.491 -1.1270 -0.6984 -0.3517 31174TIP3 OH250095 6.816 2.227 10.774 0.0139 0.0629 0.5307 31174TIP3 H150096 6.814 2.287 10.849 -0.8203 -0.8888 1.2984 31174TIP3 H250097 6.769 2.149 10.805 0.2352 -0.6034 -0.7689 31175TIP3 OH250098 7.046 10.962 3.298 0.5667 -0.4175 0.2342 31175TIP3 H150099 7.011 11.039 3.343 0.8270 -0.6439 0.8297 31175TIP3 H250100 7.123 10.995 3.251 -1.4861 0.5691 -2.8150 31176TIP3 OH250101 5.857 1.331 12.734 -0.2685 -0.7986 0.4030 31176TIP3 H150102 5.922 1.329 12.663 0.6240 -0.3845 1.1820 31176TIP3 H250103 5.806 1.251 12.722 0.9226 -1.5655 0.2392 31177TIP3 OH250104 7.327 2.987 4.654 0.4815 -0.0894 -0.4120 31177TIP3 H150105 7.390 2.976 4.726 0.4763 1.7636 -0.0546 31177TIP3 H250106 7.344 3.076 4.621 -1.0349 -0.0550 -1.1970 31178TIP3 OH250107 1.086 5.885 11.421 -0.1207 0.0905 -1.3499 31178TIP3 H150108 1.066 5.792 11.409 -0.5925 0.2998 -2.3245 31178TIP3 H250109 1.000 5.925 11.436 0.1661 0.2632 -0.1358 31179TIP3 OH250110 3.650 2.528 9.716 -0.5947 -0.0591 -0.5957 31179TIP3 H150111 3.647 2.510 9.810 -2.6271 -2.2798 -0.9850 31179TIP3 H250112 3.568 2.574 9.699 0.1902 1.1607 -1.1795 31180TIP3 OH250113 11.431 7.617 2.767 -0.1885 0.5439 0.1461 31180TIP3 H150114 11.388 7.567 2.837 -0.9392 0.6097 -0.2579 31180TIP3 H250115 11.520 7.583 2.765 0.0662 1.0992 1.6593 31181TIP3 OH250116 6.807 5.046 9.189 0.2349 0.1532 -0.2045 31181TIP3 H150117 6.779 5.083 9.105 3.2051 -2.8664 -2.8592 31181TIP3 H250118 6.741 4.979 9.208 -0.3890 0.7606 -0.1959 31182TIP3 OH250119 7.611 11.686 9.083 0.1789 0.2488 0.0853 31182TIP3 H150120 7.521 11.718 9.079 0.6315 1.5168 -0.9481 31182TIP3 H250121 7.639 11.682 8.992 1.2508 0.1277 0.4032 31183TIP3 OH250122 7.219 5.687 0.139 0.8257 -0.1914 -0.3522 31183TIP3 H150123 7.175 5.773 0.139 -0.2854 -0.7429 0.1089 31183TIP3 H250124 7.221 5.662 0.046 0.4667 -0.0064 -0.4140 31184TIP3 OH250125 9.909 7.158 0.513 0.4379 0.1474 -0.5457 31184TIP3 H150126 9.986 7.105 0.493 0.9147 0.1802 1.0462 31184TIP3 H250127 9.917 7.177 0.607 -1.3492 0.4137 -0.4171 31185TIP3 OH250128 8.884 5.032 11.776 0.3978 0.4937 -0.5460 31185TIP3 H150129 8.802 5.080 11.767 0.7143 1.2773 0.4679 31185TIP3 H250130 8.868 4.947 11.736 -0.8799 0.6667 -0.4207 31186TIP3 OH250131 2.371 3.545 0.301 -0.3187 0.4391 0.4923 31186TIP3 H150132 2.280 3.515 0.298 -0.1906 -0.2915 2.2573 31186TIP3 H250133 2.384 3.590 0.218 -1.2870 -2.3515 -1.3532 31187TIP3 OH250134 3.969 3.500 3.014 0.5129 -0.4457 0.7785 31187TIP3 H150135 3.943 3.410 2.994 -0.0401 -0.1518 0.1352 31187TIP3 H250136 3.915 3.524 3.090 -1.4388 0.2776 -0.7580 31188TIP3 OH250137 0.876 10.432 2.702 -0.7563 -0.1837 0.6904 31188TIP3 H150138 0.965 10.397 2.697 0.3062 2.1182 1.6055 31188TIP3 H250139 0.861 10.471 2.616 -1.3331 -1.4644 0.1867 31189TIP3 OH250140 10.814 8.254 2.967 0.2251 0.0042 0.9395 31189TIP3 H150141 10.746 8.202 2.924 1.7872 -1.8137 0.5437 31189TIP3 H250142 10.778 8.273 3.054 -0.1087 -2.5143 1.4245 31190TIP3 OH250143 1.563 4.337 4.377 -0.0231 -0.8778 -0.0726 31190TIP3 H150144 1.626 4.410 4.378 -0.9886 -0.0152 -0.6026 31190TIP3 H250145 1.588 4.284 4.453 -1.0612 1.5618 2.1421 31191TIP3 OH250146 10.450 2.934 12.397 0.0693 0.0561 -0.3246 31191TIP3 H150147 10.453 2.844 12.429 1.7894 -0.1202 -0.8651 31191TIP3 H250148 10.512 2.935 12.324 2.6268 2.4254 1.6864 31192TIP3 OH250149 2.567 3.335 9.755 -0.8117 -0.5060 -0.4297 31192TIP3 H150150 2.610 3.258 9.793 -0.7109 -0.0020 0.5059 31192TIP3 H250151 2.481 3.336 9.797 -0.3517 0.6008 0.5268 31193TIP3 OH250152 3.068 3.141 12.041 -0.0600 -0.6780 0.2865 31193TIP3 H150153 3.088 3.197 11.966 -0.9549 0.1661 0.6662 31193TIP3 H250154 3.154 3.109 12.070 0.5631 1.0872 0.5259 31194TIP3 OH250155 1.822 9.782 11.663 0.0172 -0.3451 -0.2698 31194TIP3 H150156 1.761 9.793 11.591 0.2732 -1.6648 -0.7040 31194TIP3 H250157 1.768 9.757 11.738 0.0131 -1.5262 -0.6561 31195TIP3 OH250158 2.845 7.505 3.047 -0.2542 -0.4193 -0.2439 31195TIP3 H150159 2.899 7.435 3.009 -0.3301 -0.9826 0.6452 31195TIP3 H250160 2.790 7.460 3.111 -2.8229 -0.1167 -2.0743 31196TIP3 OH250161 0.953 10.895 11.142 0.2110 -0.5434 0.2085 31196TIP3 H150162 0.983 10.823 11.087 0.3934 -0.2957 -0.0200 31196TIP3 H250163 0.941 10.856 11.228 0.5814 -0.7836 0.1540 31197TIP3 OH250164 11.779 0.422 4.463 0.2636 -0.7062 0.1388 31197TIP3 H150165 11.712 0.477 4.421 0.2696 -1.4360 -0.8694 31197TIP3 H250166 11.749 0.333 4.448 1.3088 -1.0355 -0.0668 31198TIP3 OH250167 5.862 2.287 10.042 -0.0181 0.0037 0.3424 31198TIP3 H150168 5.901 2.366 10.005 -0.6329 0.1202 -0.0760 31198TIP3 H250169 5.770 2.291 10.016 -0.0288 -0.9186 0.2022 31199TIP3 OH250170 9.981 6.650 0.982 -0.4208 -0.1208 0.2108 31199TIP3 H150171 9.901 6.701 0.969 -0.4785 -0.9002 -4.0461 31199TIP3 H250172 10.042 6.712 1.023 -2.4466 1.2252 1.3716 31200TIP3 OH250173 8.921 7.282 11.180 0.2119 -0.4071 -0.4135 31200TIP3 H150174 8.884 7.197 11.201 -0.0844 0.2382 1.9542 31200TIP3 H250175 8.860 7.345 11.218 0.9912 0.8423 -1.1501 31201TIP3 OH250176 6.907 7.103 2.712 0.5172 0.3049 -0.1901 31201TIP3 H150177 6.870 7.174 2.765 0.7070 0.3730 -0.1460 31201TIP3 H250178 6.854 7.102 2.633 0.9479 0.9564 -0.4920 31202TIP3 OH250179 5.052 7.158 0.799 0.3011 0.1388 -0.3414 31202TIP3 H150180 5.005 7.141 0.881 1.5779 2.2651 0.9355 31202TIP3 H250181 4.988 7.202 0.744 0.1979 1.2476 0.6300 31203TIP3 OH250182 10.952 4.487 1.852 0.3508 -0.6863 -0.5526 31203TIP3 H150183 11.046 4.485 1.865 -0.0703 -0.7443 3.6410 31203TIP3 H250184 10.925 4.395 1.854 -0.0108 -0.5774 1.2107 31204TIP3 OH250185 2.122 0.638 2.032 -0.1438 0.3286 0.1455 31204TIP3 H150186 2.101 0.731 2.042 -0.1367 0.3839 -0.3324 31204TIP3 H250187 2.038 0.593 2.042 -0.1335 0.3784 0.4663 31205TIP3 OH250188 1.632 7.715 4.290 -0.3794 0.5130 0.2419 31205TIP3 H150189 1.607 7.644 4.231 -1.7364 1.3041 -0.1788 31205TIP3 H250190 1.556 7.727 4.347 -0.5086 2.1080 -0.1970 31206TIP3 OH250191 2.627 2.617 11.453 -0.2816 -0.0330 0.0509 31206TIP3 H150192 2.716 2.591 11.476 -0.4318 -1.9567 -1.3136 31206TIP3 H250193 2.612 2.699 11.501 2.2341 0.3795 0.2340 31207TIP3 OH250194 10.796 1.488 10.954 -0.1716 -0.4764 0.3500 31207TIP3 H150195 10.811 1.529 10.869 -1.0431 -1.0483 -0.0933 31207TIP3 H250196 10.879 1.446 10.976 -0.1815 -1.0208 -0.6137 31208TIP3 OH250197 3.426 1.058 3.536 0.0874 0.0154 0.0128 31208TIP3 H150198 3.503 1.035 3.589 0.9135 2.1476 -0.1590 31208TIP3 H250199 3.380 1.124 3.587 -0.9863 -0.3489 -0.4472 31209TIP3 OH250200 9.820 3.055 1.307 0.0996 0.0624 -0.7659 31209TIP3 H150201 9.790 2.969 1.336 1.2044 0.1844 0.9141 31209TIP3 H250202 9.864 3.039 1.224 0.9010 -1.1313 -0.1433 31210TIP3 OH250203 3.570 7.513 0.451 0.3904 0.6782 0.1692 31210TIP3 H150204 3.520 7.595 0.452 0.3078 0.6260 1.4593 31210TIP3 H250205 3.609 7.508 0.538 5.0124 2.1310 -1.4905 31211TIP3 OH250206 4.729 2.355 0.784 -0.3112 -0.1651 0.3139 31211TIP3 H150207 4.792 2.424 0.766 -0.4129 -0.0310 0.4672 31211TIP3 H250208 4.732 2.298 0.707 -0.0103 -0.1562 0.3181 31212TIP3 OH250209 5.505 0.533 2.792 -0.1559 0.3150 -0.6117 31212TIP3 H150210 5.590 0.506 2.759 -0.7191 -0.6378 -1.3372 31212TIP3 H250211 5.443 0.505 2.725 -1.1012 0.4784 0.1632 31213TIP3 OH250212 9.163 1.519 9.259 -0.2646 -0.0459 0.7624 31213TIP3 H150213 9.089 1.508 9.319 -0.5032 1.2542 0.7350 31213TIP3 H250214 9.196 1.607 9.278 -0.1469 0.2730 -0.7769 31214TIP3 OH250215 2.929 0.212 11.100 0.2793 -0.0426 -0.3059 31214TIP3 H150216 2.872 0.271 11.051 -1.1582 0.5146 1.8781 31214TIP3 H250217 2.878 0.131 11.110 -0.0513 0.3273 1.3414 31215TIP3 OH250218 3.738 11.243 4.058 -0.1392 0.5952 0.0269 31215TIP3 H150219 3.706 11.222 4.146 0.5276 0.3246 0.2078 31215TIP3 H250220 3.690 11.322 4.034 -0.9335 0.2142 0.2979 31216TIP3 OH250221 6.055 4.038 8.957 0.0072 -0.0341 0.3555 31216TIP3 H150222 6.079 4.009 9.045 -1.0738 -0.3634 0.5611 31216TIP3 H250223 6.104 3.981 8.898 0.6847 0.1439 0.7456 31217TIP3 OH250224 6.303 8.773 1.762 -0.3918 0.5017 -0.0670 31217TIP3 H150225 6.293 8.683 1.793 -0.8851 0.2211 -0.9983 31217TIP3 H250226 6.396 8.792 1.773 -0.6041 0.5542 1.8926 31218TIP3 OH250227 2.522 10.369 3.693 -0.1712 0.6139 0.3252 31218TIP3 H150228 2.472 10.339 3.617 -0.5199 1.3598 0.2452 31218TIP3 H250229 2.572 10.444 3.660 0.9081 -0.0423 0.4404 31219TIP3 OH250230 4.534 5.857 1.843 -0.0277 0.2531 -0.0632 31219TIP3 H150231 4.501 5.796 1.777 0.2908 -0.9716 0.8732 31219TIP3 H250232 4.626 5.868 1.820 0.1109 -0.2601 0.2207 31220TIP3 OH250233 6.294 2.976 10.825 0.2621 -0.4965 0.2407 31220TIP3 H150234 6.356 2.949 10.892 2.7453 0.8621 -1.3555 31220TIP3 H250235 6.299 3.072 10.825 -0.8362 -0.4119 -0.8644 31221TIP3 OH250236 10.520 4.492 3.135 -0.2176 0.0028 0.2484 31221TIP3 H150237 10.578 4.466 3.206 -3.1120 0.9967 3.2106 31221TIP3 H250238 10.519 4.588 3.138 -0.3676 0.0756 -1.1963 31222TIP3 OH250239 8.317 8.451 -0.009 0.2485 0.3434 0.2087 31222TIP3 H150240 8.291 8.377 -0.064 1.0817 0.5014 -0.4145 31222TIP3 H250241 8.345 8.412 0.073 -1.1246 0.1081 0.5931 31223TIP3 OH250242 5.560 8.937 2.361 0.3890 0.1807 -0.6358 31223TIP3 H150243 5.541 8.844 2.374 0.2858 0.1408 -1.0595 31223TIP3 H250244 5.646 8.950 2.402 0.8821 -0.3340 -1.4745 31224TIP3 OH250245 2.007 0.577 0.358 -0.1341 0.1698 0.5785 31224TIP3 H150246 2.068 0.566 0.285 0.7638 2.4777 0.8678 31224TIP3 H250247 1.935 0.628 0.322 -1.1929 -1.2757 0.6027 31225TIP3 OH250248 8.098 2.551 11.396 -0.0925 -0.0037 -0.2398 31225TIP3 H150249 8.022 2.595 11.357 -1.2647 -0.0446 1.8406 31225TIP3 H250250 8.173 2.592 11.355 -1.2161 -0.0131 -2.4458 31226TIP3 OH250251 0.277 3.748 10.751 0.0375 -0.2515 -0.0186 31226TIP3 H150252 0.360 3.715 10.786 0.1520 -0.2542 -0.2939 31226TIP3 H250253 0.283 3.733 10.657 1.3716 3.2310 -0.6410 31227TIP3 OH250254 8.379 2.172 0.583 0.0459 0.2417 -0.0141 31227TIP3 H150255 8.434 2.251 0.581 -0.5795 0.7399 1.4206 31227TIP3 H250256 8.439 2.101 0.605 0.7660 0.1368 -2.0725 31228TIP3 OH250257 5.224 2.321 4.680 0.0950 -0.1125 0.2287 31228TIP3 H150258 5.231 2.312 4.585 1.7978 -1.3478 0.4281 31228TIP3 H250259 5.314 2.321 4.712 -0.4533 -0.5782 1.9148 31229TIP3 OH250260 0.030 4.160 3.680 0.6032 0.0260 -0.2304 31229TIP3 H150261 0.033 4.256 3.676 0.8189 0.0131 -0.4152 31229TIP3 H250262 0.115 4.135 3.715 1.0994 -0.1625 -1.5336 31230TIP3 OH250263 6.942 9.190 1.821 0.1043 0.4332 -0.0961 31230TIP3 H150264 6.995 9.118 1.855 -0.0459 0.5829 0.4640 31230TIP3 H250265 6.957 9.263 1.882 0.6652 1.0500 -0.9448 31231TIP3 OH250266 4.775 4.317 12.582 0.1618 0.4852 0.5113 31231TIP3 H150267 4.692 4.318 12.629 0.2812 -0.1196 0.7317 31231TIP3 H250268 4.803 4.226 12.582 1.2989 0.8180 1.2696 31232TIP3 OH250269 3.342 2.097 9.193 -0.3310 -0.2250 0.2249 31232TIP3 H150270 3.415 2.068 9.139 -0.0287 1.0095 -0.0647 31232TIP3 H250271 3.264 2.069 9.145 -0.0813 1.4401 -1.2545 31233TIP3 OH250272 6.603 1.227 12.349 0.2640 0.2349 0.0099 31233TIP3 H150273 6.584 1.267 12.435 -3.7175 -0.0469 -0.5218 31233TIP3 H250274 6.633 1.300 12.295 -0.5095 1.1679 0.7905 31234TIP3 OH250275 6.761 4.694 0.656 0.0346 -0.2490 -0.1334 31234TIP3 H150276 6.804 4.658 0.578 2.0667 -0.0195 0.8005 31234TIP3 H250277 6.751 4.787 0.637 0.2978 -0.2368 -0.2152 31235TIP3 OH250278 10.114 7.900 2.095 -0.3291 0.4164 -0.1465 31235TIP3 H150279 10.115 7.929 2.186 -0.0027 -0.5145 0.1662 31235TIP3 H250280 10.201 7.922 2.061 -0.5626 1.0549 -0.3316 31236TIP3 OH250281 0.270 7.343 8.747 0.3946 0.1638 -0.2621 31236TIP3 H150282 0.224 7.418 8.785 0.7581 -0.3355 1.2164 31236TIP3 H250283 0.217 7.318 8.672 0.8036 2.5293 -1.4449 31237TIP3 OH250284 4.550 8.218 12.276 0.4438 0.8397 0.1638 31237TIP3 H150285 4.559 8.302 12.321 0.5205 1.3980 -0.8709 31237TIP3 H250286 4.614 8.161 12.319 -0.2246 1.0319 1.4706 31238TIP3 OH250287 4.212 8.693 4.847 -0.3014 -0.0554 -0.7940 31238TIP3 H150288 4.199 8.748 4.924 -2.3583 1.1176 -1.8795 31238TIP3 H250289 4.237 8.753 4.777 0.1145 -0.8922 -1.3897 31239TIP3 OH250290 6.457 7.709 10.228 -0.3077 -0.1042 0.5605 31239TIP3 H150291 6.369 7.739 10.202 -0.0018 0.2195 -0.1234 31239TIP3 H250292 6.441 7.654 10.305 -1.3390 -1.5905 -0.6268 31240TIP3 OH250293 1.136 9.416 8.842 -0.2285 -0.0967 -0.3076 31240TIP3 H150294 1.078 9.489 8.820 -0.3071 -0.0503 0.0359 31240TIP3 H250295 1.084 9.337 8.825 -1.2607 -0.0461 2.1529 31241TIP3 OH250296 7.392 9.108 10.928 -0.4924 0.3206 -0.1030 31241TIP3 H150297 7.407 9.073 11.016 0.9785 0.2804 -0.3302 31241TIP3 H250298 7.480 9.132 10.897 -1.2092 2.2292 -0.7906 31242TIP3 OH250299 2.715 7.650 10.404 -0.2894 -0.0572 -0.3707 31242TIP3 H150300 2.650 7.625 10.338 -0.9488 1.3573 -0.2808 31242TIP3 H250301 2.666 7.697 10.470 0.3580 -1.4488 1.1890 31243TIP3 OH250302 0.910 10.834 3.715 0.0241 0.5584 0.5179 31243TIP3 H150303 0.836 10.893 3.700 1.3480 2.0979 -0.2709 31243TIP3 H250304 0.954 10.829 3.630 -1.3294 -3.5811 -0.1968 31244TIP3 OH250305 8.420 10.121 11.899 0.1193 -0.1407 0.5036 31244TIP3 H150306 8.443 10.045 11.953 1.6102 1.0164 1.6176 31244TIP3 H250307 8.340 10.095 11.853 0.1774 -2.0959 1.3900 31245TIP3 OH250308 8.484 10.516 12.860 -0.3687 -0.6962 0.2473 31245TIP3 H150309 8.399 10.555 12.840 0.0735 0.3728 0.3663 31245TIP3 H250310 8.524 10.498 12.774 0.0768 0.6137 0.1640 31246TIP3 OH250311 1.818 10.876 8.732 0.1149 0.2190 0.2606 31246TIP3 H150312 1.905 10.902 8.701 -0.3859 -1.0494 -2.5693 31246TIP3 H250313 1.763 10.880 8.653 -1.2442 -3.7078 0.8156 31247TIP3 OH250314 2.197 11.129 0.384 -0.4250 -0.0752 0.3355 31247TIP3 H150315 2.149 11.112 0.304 1.3185 -1.6264 -0.4713 31247TIP3 H250316 2.130 11.151 0.449 -1.8600 1.5342 -1.5749 31248TIP3 OH250317 8.031 11.708 5.244 -0.1437 -0.4779 -0.5329 31248TIP3 H150318 8.015 11.791 5.288 1.3035 0.2968 -1.3681 31248TIP3 H250319 8.114 11.721 5.198 0.6804 -2.7548 0.1789 31249TIP3 OH250320 5.903 7.450 0.369 0.0888 -0.1581 0.1360 31249TIP3 H150321 5.864 7.412 0.448 1.0311 0.4357 0.9169 31249TIP3 H250322 5.937 7.535 0.398 -0.4295 0.5198 -1.1536 31250TIP3 OH250323 10.071 7.734 9.352 -0.4458 -0.3594 -0.5085 31250TIP3 H150324 10.074 7.652 9.304 -2.8003 -0.6431 -0.3176 31250TIP3 H250325 10.025 7.794 9.293 -0.8970 0.0978 0.2877 31251TIP3 OH250326 1.871 2.887 0.733 -0.5253 0.3740 0.4501 31251TIP3 H150327 1.901 2.903 0.823 -3.4077 -1.3409 1.8496 31251TIP3 H250328 1.943 2.917 0.678 1.0816 2.1394 3.2907 31252TIP3 OH250329 1.817 5.503 1.279 0.5896 0.4008 0.6410 31252TIP3 H150330 1.794 5.437 1.344 0.8476 -0.7600 -0.3837 31252TIP3 H250331 1.905 5.476 1.249 -0.2355 -0.1896 -1.4412 31253TIP3 OH250332 3.284 6.869 12.743 -0.5233 -0.1641 -0.2040 31253TIP3 H150333 3.276 6.952 12.697 -1.3818 0.3113 0.7913 31253TIP3 H250334 3.321 6.891 12.828 -0.1344 -0.8931 -0.1671 31254TIP3 OH250335 11.848 0.891 2.058 0.0117 -0.3690 0.1358 31254TIP3 H150336 11.866 0.823 1.993 -0.4269 -0.5473 0.1962 31254TIP3 H250337 11.776 0.856 2.110 -0.2211 0.1442 0.1680 31255TIP3 OH250338 6.149 0.894 9.898 0.3745 1.1774 0.1963 31255TIP3 H150339 6.078 0.873 9.959 1.5797 -1.3477 0.8665 31255TIP3 H250340 6.197 0.966 9.940 0.9899 -0.2916 2.1514 31256TIP3 OH250341 4.430 9.180 2.997 -0.0038 0.3341 -0.3298 31256TIP3 H150342 4.367 9.211 3.062 1.2355 0.6377 0.7622 31256TIP3 H250343 4.489 9.123 3.045 0.7347 0.2740 -1.2673 31257TIP3 OH250344 1.444 1.010 9.312 -0.4344 -0.6119 -0.1138 31257TIP3 H150345 1.444 1.081 9.377 1.5174 -0.7165 0.0609 31257TIP3 H250346 1.373 0.952 9.339 0.3086 -0.6383 1.9397 31258TIP3 OH250347 9.832 7.012 4.311 0.0157 -0.9918 -0.1348 31258TIP3 H150348 9.872 7.056 4.386 0.1457 -0.5225 -0.4730 31258TIP3 H250349 9.884 6.933 4.298 1.4039 0.0279 -1.1054 31259TIP3 OH250350 3.283 2.876 0.384 0.3166 -0.0306 0.1167 31259TIP3 H150351 3.301 2.798 0.435 -1.0587 -0.9819 -0.7797 31259TIP3 H250352 3.237 2.934 0.444 0.5053 -0.3042 0.5253 31260TIP3 OH250353 6.151 1.592 10.234 0.1392 0.1542 -0.4637 31260TIP3 H150354 6.236 1.618 10.270 -0.3031 -1.2849 1.8532 31260TIP3 H250355 6.173 1.530 10.164 1.0063 -0.5394 0.3959 31261TIP3 OH250356 2.388 6.698 12.123 -0.4137 -0.0376 -0.4561 31261TIP3 H150357 2.325 6.767 12.145 0.3148 0.5962 -0.3105 31261TIP3 H250358 2.404 6.710 12.029 -1.6068 -1.1435 -0.8451 31262TIP3 OH250359 7.934 2.392 0.527 -0.0782 -0.7293 -0.2078 31262TIP3 H150360 7.986 2.333 0.473 1.0813 0.1180 -0.0399 31262TIP3 H250361 7.974 2.478 0.514 -2.5225 0.3206 -1.5044 31263TIP3 OH250362 4.462 9.138 12.045 0.1602 -0.6240 0.8023 31263TIP3 H150363 4.504 9.165 11.963 -1.5087 3.0393 0.9302 31263TIP3 H250364 4.522 9.168 12.113 -0.8543 1.4351 0.8990 31264TIP3 OH250365 8.437 7.220 8.451 0.0213 -0.3488 0.5427 31264TIP3 H150366 8.414 7.244 8.361 1.1430 -1.2651 -0.0124 31264TIP3 H250367 8.518 7.170 8.443 -0.0181 -0.7146 2.0436 31265TIP3 OH250368 11.856 10.840 11.587 0.4418 -0.1299 -0.3696 31265TIP3 H150369 11.909 10.915 11.560 -1.9137 2.1861 0.9583 31265TIP3 H250370 11.868 10.836 11.682 -1.2109 0.0869 -0.1224 31266TIP3 OH250371 0.679 3.004 11.600 0.5216 0.5088 -0.3502 31266TIP3 H150372 0.757 2.962 11.566 -0.7757 -1.3650 -1.1715 31266TIP3 H250373 0.710 3.088 11.636 2.4662 1.1623 -3.2358 31267TIP3 OH250374 10.819 1.176 1.133 -0.2179 -0.1792 0.2053 31267TIP3 H150375 10.902 1.166 1.181 -0.2434 -1.7355 -0.0105 31267TIP3 H250376 10.775 1.250 1.176 1.9362 1.7503 -0.6836 31268TIP3 OH250377 11.900 7.920 1.355 0.6383 0.4834 0.0972 31268TIP3 H150378 11.928 7.880 1.272 0.7821 2.2849 -0.7598 31268TIP3 H250379 11.827 7.976 1.330 -0.3464 -0.1448 1.4734 31269TIP3 OH250380 6.101 3.012 5.269 -0.0124 0.0466 0.3783 31269TIP3 H150381 6.062 2.957 5.200 0.0667 -0.0162 0.3832 31269TIP3 H250382 6.057 2.984 5.349 0.6090 -0.5794 0.5049 31270TIP3 OH250383 3.194 0.045 9.560 -0.1665 -0.6310 0.1037 31270TIP3 H150384 3.209 0.137 9.585 -0.4066 -0.9055 1.3532 31270TIP3 H250385 3.263 0.026 9.496 0.6006 0.0926 0.6883 31271TIP3 OH250386 2.485 4.872 1.774 -0.1008 -0.3365 1.0907 31271TIP3 H150387 2.439 4.915 1.845 -1.3539 -1.5465 1.0561 31271TIP3 H250388 2.576 4.865 1.804 -0.0337 1.5309 1.4218 31272TIP3 OH250389 9.868 5.481 2.198 -0.0099 -0.1933 -0.3413 31272TIP3 H150390 9.912 5.417 2.254 0.5613 0.7094 0.2654 31272TIP3 H250391 9.774 5.463 2.210 0.1272 -0.4503 0.3788 31273TIP3 OH250392 11.054 5.235 1.435 0.0297 0.1880 0.0987 31273TIP3 H150393 11.016 5.314 1.474 0.1152 0.3539 -0.1474 31273TIP3 H250394 11.095 5.189 1.507 0.4071 0.6192 0.1590 31274TIP3 OH250395 8.297 7.278 5.257 -0.1466 -0.3005 0.1660 31274TIP3 H150396 8.239 7.322 5.319 0.1727 -1.0602 1.0259 31274TIP3 H250397 8.239 7.221 5.206 -0.1427 -1.3430 1.2788 31275TIP3 OH250398 6.287 0.097 0.056 0.4239 0.6184 -0.0634 31275TIP3 H150399 6.304 0.190 0.038 1.2946 0.2896 -1.0170 31275TIP3 H250400 6.290 0.055 -0.030 -0.8911 -0.1739 0.2414 31276TIP3 OH250401 11.343 7.639 1.758 -0.6077 -0.0210 0.0112 31276TIP3 H150402 11.391 7.633 1.675 2.0493 -1.0400 1.4826 31276TIP3 H250403 11.370 7.723 1.795 -1.2133 0.1111 0.1509 31277TIP3 OH250404 7.517 9.244 3.413 -0.2004 -0.1547 -0.2583 31277TIP3 H150405 7.571 9.221 3.488 -0.3194 2.0412 0.5803 31277TIP3 H250406 7.575 9.236 3.337 0.0909 -1.7940 0.0997 31278TIP3 OH250407 7.755 2.862 11.077 -0.2482 0.0941 -0.3700 31278TIP3 H150408 7.783 2.954 11.083 -0.1780 -0.0125 1.5565 31278TIP3 H250409 7.663 2.863 11.104 -0.1028 -0.4685 0.1508 31279TIP3 OH250410 11.819 10.488 8.906 0.3160 -0.2511 0.5910 31279TIP3 H150411 11.854 10.562 8.855 -0.5096 -1.2304 -1.5091 31279TIP3 H250412 11.740 10.523 8.948 0.2934 0.2315 0.1490 31280TIP3 OH250413 3.460 9.665 2.633 0.7346 -0.2350 0.3437 31280TIP3 H150414 3.377 9.688 2.676 1.4382 0.4645 1.3855 31280TIP3 H250415 3.434 9.616 2.555 -0.8093 2.3609 -0.9144 31281TIP3 OH250416 0.804 3.660 9.363 0.8520 -0.2768 0.2051 31281TIP3 H150417 0.725 3.703 9.396 1.4306 0.3593 0.7904 31281TIP3 H250418 0.849 3.728 9.313 -0.5605 -1.5142 -2.9865 31282TIP3 OH250419 8.970 3.540 4.648 -0.1162 0.0369 0.4053 31282TIP3 H150420 9.000 3.575 4.564 -2.9192 3.2213 0.5221 31282TIP3 H250421 8.907 3.472 4.624 0.4589 -0.3895 0.0445 31283TIP3 OH250422 4.677 6.014 10.374 0.1691 0.1284 -0.2870 31283TIP3 H150423 4.617 5.940 10.383 0.8645 -0.6053 -1.4782 31283TIP3 H250424 4.624 6.091 10.394 -0.3180 -0.7319 2.0479 31284TIP3 OH250425 10.434 7.075 12.735 -0.4196 -0.3979 -0.0539 31284TIP3 H150426 10.407 6.999 12.785 -1.9559 0.7011 0.8987 31284TIP3 H250427 10.353 7.125 12.722 0.7508 1.9558 0.9328 31285TIP3 OH250428 5.453 9.059 3.846 -0.1855 -0.4727 -0.4442 31285TIP3 H150429 5.368 9.027 3.817 0.7822 -2.5548 -1.1501 31285TIP3 H250430 5.480 8.999 3.915 -1.3096 2.9313 3.3225 31286TIP3 OH250431 9.779 3.076 3.293 -0.2504 0.3776 -0.0781 31286TIP3 H150432 9.790 3.009 3.360 2.6513 -0.1002 -0.8683 31286TIP3 H250433 9.710 3.133 3.326 -0.6267 -1.2413 2.0994 31287TIP3 OH250434 3.833 4.393 0.068 0.0816 -0.4490 0.1005 31287TIP3 H150435 3.853 4.300 0.081 -1.0014 -0.4912 1.7278 31287TIP3 H250436 3.902 4.439 0.115 -0.5215 -0.4855 1.0385 31288TIP3 OH250437 4.048 9.769 10.497 -0.4135 -0.6276 -0.1356 31288TIP3 H150438 4.135 9.810 10.490 -0.2204 -1.0342 -0.1522 31288TIP3 H250439 4.012 9.773 10.409 -0.8165 0.4050 0.0552 31289TIP3 OH250440 11.856 0.655 12.338 0.3632 0.3184 0.1197 31289TIP3 H150441 11.894 0.741 12.355 0.0003 0.1318 2.1382 31289TIP3 H250442 11.762 0.668 12.343 0.3187 -0.3899 1.7887 31290TIP3 OH250443 3.819 11.231 1.680 0.0790 -0.2017 0.0333 31290TIP3 H150444 3.771 11.309 1.709 0.6898 0.0023 0.5141 31290TIP3 H250445 3.892 11.266 1.629 1.8351 -0.2840 2.3385 31291TIP3 OH250446 2.724 6.013 4.886 -0.2155 0.8120 -0.5200 31291TIP3 H150447 2.797 6.014 4.947 -0.4647 -0.4571 -0.1908 31291TIP3 H250448 2.646 6.006 4.941 -0.4129 -0.9178 -0.9776 31292TIP3 OH250449 1.498 5.920 9.205 0.6681 -0.1180 -0.3275 31292TIP3 H150450 1.570 5.915 9.268 -0.2413 0.3844 0.7832 31292TIP3 H250451 1.483 6.014 9.193 -1.5144 -0.1425 1.5260 31293TIP3 OH250452 9.119 1.909 2.599 -1.2058 -0.0715 -0.5822 31293TIP3 H150453 9.113 1.827 2.549 -1.4192 -0.5312 0.1741 31293TIP3 H250454 9.176 1.965 2.547 0.4574 -1.3615 -0.2511 31294TIP3 OH250455 1.134 11.259 0.235 -0.9145 0.8534 0.2364 31294TIP3 H150456 1.145 11.227 0.325 -0.9527 -1.1120 -0.3945 31294TIP3 H250457 1.071 11.198 0.197 2.1203 -1.0076 -2.3136 31295TIP3 OH250458 5.832 5.261 4.045 -0.4232 0.0671 0.1794 31295TIP3 H150459 5.832 5.310 4.127 1.1478 1.0133 -0.3329 31295TIP3 H250460 5.924 5.257 4.019 -0.6577 -1.9216 -0.5664 31296TIP3 OH250461 1.099 6.572 0.355 -0.2456 0.5636 -0.2111 31296TIP3 H150462 1.046 6.532 0.425 1.8012 -1.3160 0.4140 31296TIP3 H250463 1.037 6.623 0.304 -2.1847 0.4766 1.8752 31297TIP3 OH250464 3.875 3.798 3.661 0.4038 0.1177 -0.1948 31297TIP3 H150465 3.781 3.790 3.650 0.4258 0.0696 -0.3447 31297TIP3 H250466 3.902 3.715 3.701 0.5177 -0.2621 -1.0273 31298TIP3 OH250467 9.981 8.617 0.345 -0.1096 -0.5289 -0.3638 31298TIP3 H150468 9.920 8.578 0.407 -0.7122 -0.2602 -0.7691 31298TIP3 H250469 10.048 8.551 0.331 -0.3421 -0.8540 0.0424 31299TIP3 OH250470 6.346 3.231 1.342 0.0062 0.9919 -0.2051 31299TIP3 H150471 6.343 3.193 1.430 -0.9262 -0.2372 -0.7549 31299TIP3 H250472 6.408 3.176 1.294 0.1113 1.3404 -0.4709 31300TIP3 OH250473 4.615 9.376 9.313 0.5450 0.2105 0.0222 31300TIP3 H150474 4.561 9.450 9.340 -0.7959 -0.0574 -1.8020 31300TIP3 H250475 4.679 9.413 9.252 0.3848 -0.0016 -0.2767 31301TIP3 OH250476 10.978 2.229 0.980 0.4586 0.0236 0.0452 31301TIP3 H150477 10.933 2.313 0.977 -0.0771 -0.2452 0.4906 31301TIP3 H250478 10.962 2.190 0.893 0.8665 0.4555 -0.2282 31302TIP3 OH250479 11.092 8.696 3.792 0.0583 -0.1885 -0.0948 31302TIP3 H150480 11.045 8.763 3.741 0.0489 0.4948 0.7934 31302TIP3 H250481 11.029 8.624 3.798 -1.1067 0.8896 1.4591 31303TIP3 OH250482 1.989 11.138 2.859 -0.1257 -0.0857 -0.5968 31303TIP3 H150483 1.978 11.233 2.861 0.0913 -0.0597 -0.6077 31303TIP3 H250484 1.963 11.113 2.771 -0.1161 -0.0272 -0.6163 31304TIP3 OH250485 1.693 2.271 2.221 -0.7589 -0.3311 -0.2329 31304TIP3 H150486 1.614 2.229 2.189 -0.3040 -1.2011 -0.2427 31304TIP3 H250487 1.692 2.257 2.316 -0.0138 -1.4349 -0.3692 31305TIP3 OH250488 3.135 7.025 8.003 -0.2020 0.4182 0.7816 31305TIP3 H150489 3.092 7.109 7.988 0.6043 1.0454 1.8597 31305TIP3 H250490 3.066 6.960 7.990 -0.4107 1.0507 -2.0825 31306TIP3 OH250491 3.124 10.902 8.167 0.5579 0.2369 0.4217 31306TIP3 H150492 3.051 10.863 8.216 -1.6305 1.2420 -1.8352 31306TIP3 H250493 3.161 10.829 8.117 -1.2695 0.2960 -1.1253 31307TIP3 OH250494 4.143 8.597 8.201 -0.0178 0.3674 -0.0379 31307TIP3 H150495 4.051 8.573 8.185 0.1076 0.8342 -1.6783 31307TIP3 H250496 4.191 8.552 8.131 1.1825 -0.8285 1.4937 31308TIP3 OH250497 7.438 8.990 4.947 -0.5030 -0.2562 -0.0066 31308TIP3 H150498 7.513 8.999 5.005 -0.7411 1.3607 0.0994 31308TIP3 H250499 7.392 9.074 4.953 -0.3189 0.1408 -2.8203 31309TIP3 OH250500 11.151 3.483 8.800 -0.1348 0.0045 0.1566 31309TIP3 H150501 11.084 3.545 8.774 0.6753 0.8611 0.0509 31309TIP3 H250502 11.181 3.444 8.718 -0.5098 -0.3965 0.2060 31310TIP3 OH250503 8.955 0.907 3.914 -0.1854 0.1735 0.0685 31310TIP3 H150504 8.981 0.903 4.006 0.1595 -0.7084 -0.0604 31310TIP3 H250505 8.907 0.990 3.907 -1.0610 -0.1922 1.2664 31311TIP3 OH250506 9.318 2.592 10.215 0.0395 0.4935 -0.1093 31311TIP3 H150507 9.367 2.556 10.289 1.2770 0.2449 -1.0173 31311TIP3 H250508 9.249 2.528 10.199 1.6601 -1.0899 -1.1150 31312TIP3 OH250509 2.563 7.559 4.252 -0.7104 -0.2422 0.2726 31312TIP3 H150510 2.513 7.507 4.190 -0.1673 0.2851 -0.6360 31312TIP3 H250511 2.508 7.564 4.330 -1.9297 0.0749 -0.5875 31313TIP3 OH250512 0.724 0.597 9.565 -0.0978 -0.0223 0.2718 31313TIP3 H150513 0.725 0.502 9.568 1.0204 -0.0150 0.6386 31313TIP3 H250514 0.752 0.624 9.652 2.6718 0.5818 -0.7000 31314TIP3 OH250515 4.076 2.420 12.167 -0.0275 -0.0315 -0.1433 31314TIP3 H150516 4.118 2.430 12.253 0.2922 0.0248 -0.3065 31314TIP3 H250517 4.032 2.504 12.152 1.6042 0.7328 -0.9414 31315TIP3 OH250518 9.266 1.519 3.966 -0.7015 -0.2102 0.1995 31315TIP3 H150519 9.217 1.452 3.918 0.0485 -2.0576 1.8795 31315TIP3 H250520 9.224 1.523 4.052 1.0267 -0.6786 1.1166 31316TIP3 OH250521 8.303 2.887 3.834 -0.0674 -0.1975 -0.2156 31316TIP3 H150522 8.313 2.982 3.827 -0.2548 -0.0477 1.2401 31316TIP3 H250523 8.346 2.853 3.756 -2.3144 1.1748 -2.1612 31317TIP3 OH250524 11.475 5.072 1.744 -0.5884 0.1136 -0.0933 31317TIP3 H150525 11.503 5.143 1.801 0.0196 -1.0876 1.1622 31317TIP3 H250526 11.556 5.038 1.706 -1.0451 1.6484 -2.7262 31318TIP3 OH250527 7.922 7.061 4.472 -0.0786 0.8979 -0.0022 31318TIP3 H150528 7.987 7.014 4.420 -0.0995 1.9530 -1.0164 31318TIP3 H250529 7.944 7.041 4.563 -0.1194 -1.1044 -0.3864 31319TIP3 OH250530 9.024 0.759 1.446 -0.1944 -0.3633 0.1111 31319TIP3 H150531 9.104 0.722 1.483 -1.1187 -1.4774 1.0916 31319TIP3 H250532 9.052 0.839 1.403 1.2568 -0.0357 1.5641 31320TIP3 OH250533 5.661 8.028 1.495 -0.1261 0.0592 -0.8429 31320TIP3 H150534 5.659 8.094 1.425 0.0938 0.9193 -0.0493 31320TIP3 H250535 5.711 8.068 1.565 0.0434 -0.9785 -0.3516 31321TIP3 OH250536 5.131 0.039 9.363 0.1270 0.3354 0.5012 31321TIP3 H150537 5.086 0.062 9.445 -1.2333 0.2168 -0.1923 31321TIP3 H250538 5.196 -0.026 9.389 -2.0952 -1.7882 1.1373 31322TIP3 OH250539 0.299 9.898 11.178 -0.8989 -0.0270 0.3865 31322TIP3 H150540 0.373 9.841 11.196 -0.4779 0.1642 -0.6411 31322TIP3 H250541 0.254 9.856 11.104 -0.6362 0.8940 -0.3224 31323TIP3 OH250542 9.565 8.815 10.075 0.5447 0.0257 1.0610 31323TIP3 H150543 9.522 8.769 10.148 -3.0117 3.6706 1.6725 31323TIP3 H250544 9.587 8.901 10.111 1.6321 0.8513 -1.3717 31324TIP3 OH250545 8.706 10.795 4.244 -0.1212 -0.2171 0.2489 31324TIP3 H150546 8.627 10.845 4.264 0.7095 0.9616 0.6611 31324TIP3 H250547 8.681 10.704 4.260 -1.1259 0.2123 1.2731 31325TIP3 OH250548 4.555 11.270 10.970 -0.1206 -0.4504 0.0311 31325TIP3 H150549 4.618 11.199 10.957 -1.0394 -0.9360 -2.2563 31325TIP3 H250550 4.609 11.349 10.974 0.7792 -1.0738 0.5732 31326TIP3 OH250551 4.945 1.907 10.394 0.3213 -0.0696 -0.3507 31326TIP3 H150552 5.022 1.922 10.339 0.5929 0.4592 0.1593 31326TIP3 H250553 4.907 1.994 10.406 -1.0106 -0.4531 -1.5125 31327TIP3 OH250554 6.338 2.635 11.305 -0.3051 0.1400 -0.1007 31327TIP3 H150555 6.293 2.565 11.353 -2.0450 1.2767 -0.0052 31327TIP3 H250556 6.271 2.672 11.248 0.0290 2.8853 1.1149 31328TIP3 OH250557 3.165 0.492 9.595 -0.7861 0.4200 -0.3131 31328TIP3 H150558 3.089 0.440 9.622 -0.5202 0.9803 1.5990 31328TIP3 H250559 3.142 0.523 9.507 -2.8214 0.6371 0.2444 31329TIP3 OH250560 11.583 1.072 10.484 0.6080 0.1282 -0.5312 31329TIP3 H150561 11.540 1.157 10.497 1.3175 0.5708 -0.9704 31329TIP3 H250562 11.514 1.007 10.499 0.2041 0.7524 0.4636 31330TIP3 OH250563 3.169 4.824 2.872 0.8939 0.1313 0.7565 31330TIP3 H150564 3.234 4.789 2.810 1.9890 0.3408 1.7552 31330TIP3 H250565 3.112 4.878 2.818 1.2670 -0.4283 -0.2282 31331TIP3 OH250566 4.965 6.863 8.437 -0.0901 0.5766 0.0880 31331TIP3 H150567 4.937 6.813 8.360 -0.8630 0.0389 0.7029 31331TIP3 H250568 5.060 6.852 8.439 -0.2093 -0.6718 0.0527 31332TIP3 OH250569 3.499 10.529 12.077 -0.0062 -0.3026 0.4540 31332TIP3 H150570 3.580 10.479 12.074 0.0183 -0.4540 2.6355 31332TIP3 H250571 3.519 10.604 12.133 -0.7114 0.9654 -0.9093 31333TIP3 OH250572 3.253 9.509 2.817 0.7962 0.5383 -0.4268 31333TIP3 H150573 3.290 9.485 2.902 -1.4001 1.8568 1.0111 31333TIP3 H250574 3.238 9.426 2.773 -0.5931 -0.4152 1.6859 31334TIP3 OH250575 0.459 5.405 12.269 0.1219 -0.4212 0.4708 31334TIP3 H150576 0.487 5.328 12.220 -0.8409 0.9023 -2.4038 31334TIP3 H250577 0.364 5.395 12.276 -0.6647 2.1948 -3.5254 31335TIP3 OH250578 9.751 6.086 2.688 0.1789 -0.5479 -0.7175 31335TIP3 H150579 9.719 6.040 2.610 -0.6402 0.2973 -0.8971 31335TIP3 H250580 9.815 6.149 2.654 -1.6199 1.2251 -1.0119 31336TIP3 OH250581 10.357 2.753 1.682 -0.5071 -0.3185 -0.2055 31336TIP3 H150582 10.333 2.810 1.756 -1.3555 -2.1305 0.9984 31336TIP3 H250583 10.408 2.809 1.624 0.3247 1.1559 1.8265 31337TIP3 OH250584 10.708 11.722 11.345 -0.3297 -0.1887 0.6555 31337TIP3 H150585 10.642 11.774 11.299 -1.4823 -0.5917 1.7821 31337TIP3 H250586 10.767 11.787 11.384 -1.2112 0.2622 1.2718 31338TIP3 OH250587 4.957 0.624 10.464 0.5128 -0.8342 -0.3528 31338TIP3 H150588 4.992 0.628 10.553 0.2685 0.6952 -0.3029 31338TIP3 H250589 4.934 0.532 10.451 0.1305 -1.0007 1.3336 31339TIP3 OH250590 3.224 0.251 0.397 0.3087 0.2479 -0.8762 31339TIP3 H150591 3.204 0.336 0.435 -0.2252 -1.2377 2.6240 31339TIP3 H250592 3.320 0.245 0.401 0.2570 -0.6559 2.6777 31340TIP3 OH250593 5.838 2.004 9.047 0.2958 -1.0155 -0.0593 31340TIP3 H150594 5.824 2.058 9.125 -0.7653 1.0611 -1.5811 31340TIP3 H250595 5.800 1.919 9.070 1.6639 -1.0903 2.2906 31341TIP3 OH250596 11.255 11.645 12.146 -0.8163 -0.1926 0.1354 31341TIP3 H150597 11.342 11.682 12.155 -0.8597 0.0684 -0.4245 31341TIP3 H250598 11.266 11.551 12.162 -0.1550 -0.4044 -1.3465 31342TIP3 OH250599 7.637 0.066 8.897 -0.8669 0.2391 -0.0291 31342TIP3 H150600 7.685 0.066 8.980 -0.1152 2.4261 -0.4077 31342TIP3 H250601 7.625 -0.027 8.877 1.9852 -0.4095 0.7954 31343TIP3 OH250602 7.332 0.463 12.590 -0.0029 -0.0887 -0.1106 31343TIP3 H150603 7.255 0.517 12.572 -0.2988 -0.7296 -0.8350 31343TIP3 H250604 7.377 0.508 12.661 -1.5270 -0.1786 0.9696 31344TIP3 OH250605 1.307 11.841 4.363 0.1725 0.0853 0.0795 31344TIP3 H150606 1.348 11.869 4.445 0.9222 1.0532 -0.6055 31344TIP3 H250607 1.218 11.814 4.389 -0.1730 1.9091 0.9817 31345TIP3 OH250608 7.484 6.348 12.897 0.3131 0.1524 0.4200 31345TIP3 H150609 7.445 6.280 12.842 0.9771 0.6478 -0.6792 31345TIP3 H250610 7.433 6.427 12.877 1.1993 0.5700 -0.2741 31346TIP3 OH250611 1.956 2.636 10.783 0.3599 -0.0827 -0.4198 31346TIP3 H150612 1.986 2.727 10.787 -1.8685 0.7218 -0.4420 31346TIP3 H250613 2.020 2.592 10.727 0.6735 1.8168 -1.6548 31347TIP3 OH250614 1.844 7.115 1.437 -0.2611 -0.0322 -0.4663 31347TIP3 H150615 1.758 7.079 1.415 -0.9235 -0.3656 2.2700 31347TIP3 H250616 1.883 7.050 1.496 2.0384 -0.0224 -1.8575 31348TIP3 OH250617 7.851 1.715 0.846 0.1548 -0.0913 0.0962 31348TIP3 H150618 7.925 1.659 0.870 0.0497 0.5053 2.0253 31348TIP3 H250619 7.808 1.669 0.775 0.0170 -2.5197 1.6274 31349TIP3 OH250620 2.330 0.405 1.167 -0.3373 -0.6148 0.0353 31349TIP3 H150621 2.242 0.419 1.203 0.0854 -1.7108 1.5744 31349TIP3 H250622 2.388 0.454 1.224 0.2503 -1.5480 0.2639 31350TIP3 OH250623 4.789 6.851 8.193 0.1563 -0.1565 0.7135 31350TIP3 H150624 4.866 6.803 8.164 -0.6350 0.2463 -2.3179 31350TIP3 H250625 4.718 6.787 8.192 -0.3198 0.3537 -0.5160 31351TIP3 OH250626 8.703 2.145 8.526 -0.2870 0.4813 0.1877 31351TIP3 H150627 8.622 2.197 8.527 0.6875 2.0761 1.9905 31351TIP3 H250628 8.673 2.055 8.541 -1.8664 0.7337 -1.1526 31352TIP3 OH250629 11.694 3.729 10.932 0.4548 -0.4059 0.2728 31352TIP3 H150630 11.779 3.762 10.902 -0.8314 1.0093 -2.0775 31352TIP3 H250631 11.651 3.806 10.970 -1.3394 0.0288 -2.3949 31353TIP3 OH250632 1.914 7.672 1.571 -0.2846 -0.3048 0.2305 31353TIP3 H150633 1.859 7.595 1.554 1.3780 -1.0787 -2.2430 31353TIP3 H250634 1.853 7.745 1.570 -1.3545 -0.9964 -3.6028 31354TIP3 OH250635 10.284 10.822 3.618 -0.3799 0.3475 0.2286 31354TIP3 H150636 10.347 10.755 3.590 0.4038 1.3427 -0.4445 31354TIP3 H250637 10.235 10.780 3.689 1.1562 -0.3976 0.9003 31355TIP3 OH250638 0.410 2.632 12.723 0.4660 0.2608 -0.2827 31355TIP3 H150639 0.421 2.541 12.750 -2.0820 -0.2465 -0.7342 31355TIP3 H250640 0.370 2.675 12.798 -0.1722 0.5187 -0.7612 31356TIP3 OH250641 5.639 10.698 4.450 -0.1133 -0.5361 -1.1112 31356TIP3 H150642 5.574 10.648 4.499 -1.2275 -1.0128 -2.9615 31356TIP3 H250643 5.598 10.783 4.436 0.5443 -0.1142 -0.5130 31357TIP3 OH250644 11.566 5.088 12.075 -0.1551 0.3372 -0.1615 31357TIP3 H150645 11.548 5.181 12.063 -1.0548 0.2662 0.4967 31357TIP3 H250646 11.621 5.084 12.153 1.0369 0.3929 -0.9591 31358TIP3 OH250647 10.696 11.218 1.798 0.0273 -0.1884 0.7162 31358TIP3 H150648 10.636 11.211 1.724 0.6324 -0.7644 0.2707 31358TIP3 H250649 10.765 11.276 1.768 1.2431 -1.8610 0.1364 31359TIP3 OH250650 7.640 5.112 0.612 -0.7519 0.0390 -0.2810 31359TIP3 H150651 7.697 5.179 0.648 -2.7935 0.9343 1.5621 31359TIP3 H250652 7.667 5.031 0.656 1.0918 -0.2423 -1.8058 31360TIP3 OH250653 2.959 8.317 0.204 -0.3356 -0.8756 -0.3673 31360TIP3 H150654 3.005 8.295 0.123 0.0466 -1.2769 -0.0464 31360TIP3 H250655 2.997 8.400 0.232 0.0342 -1.0893 -0.2279 31361TIP3 OH250656 0.650 4.563 12.497 0.2243 0.5133 -0.2539 31361TIP3 H150657 0.636 4.491 12.558 0.8206 1.6322 1.2589 31361TIP3 H250658 0.741 4.555 12.470 -0.5145 -1.0876 -2.5525 31362TIP3 OH250659 2.940 0.322 4.604 -0.3510 0.4574 0.1200 31362TIP3 H150660 2.956 0.411 4.573 0.1400 -0.0210 -1.0723 31362TIP3 H250661 3.015 0.301 4.659 -0.8520 1.0466 1.0439 31363TIP3 OH250662 1.097 8.549 2.039 -0.0824 0.1105 -1.0395 31363TIP3 H150663 1.088 8.626 1.982 0.9992 0.7689 -0.3526 31363TIP3 H250664 1.014 8.503 2.030 -0.4968 1.0002 -1.9876 31364TIP3 OH250665 5.181 5.729 12.170 -0.2759 -0.1498 0.0720 31364TIP3 H150666 5.212 5.749 12.082 0.3551 -1.7189 -0.0848 31364TIP3 H250667 5.085 5.724 12.162 -0.7144 4.1026 0.4355 31365TIP3 OH250668 3.230 10.850 12.746 0.2462 0.0697 -0.1898 31365TIP3 H150669 3.262 10.768 12.709 2.8263 0.6676 0.5371 31365TIP3 H250670 3.224 10.909 12.670 0.7125 -0.1270 -0.3853 31366TIP3 OH250671 3.638 3.022 0.663 0.2696 -0.2595 -0.1248 31366TIP3 H150672 3.669 3.018 0.753 0.3847 0.2806 -0.1363 31366TIP3 H250673 3.638 2.931 0.634 -1.0381 -0.5934 0.8417 31367TIP3 OH250674 5.846 9.174 1.541 0.7269 0.1915 -0.0936 31367TIP3 H150675 5.795 9.234 1.488 2.0130 -0.2888 -1.9634 31367TIP3 H250676 5.810 9.183 1.629 -1.5549 0.9457 -1.0389 31368TIP3 OH250677 4.827 8.381 0.194 -0.7567 0.0522 0.5848 31368TIP3 H150678 4.849 8.463 0.239 -0.3186 -0.1688 0.7770 31368TIP3 H250679 4.908 8.354 0.153 -1.0793 0.0880 -0.0894 31369TIP3 OH250680 8.355 9.988 8.984 0.2182 0.1853 -0.6585 31369TIP3 H150681 8.381 10.041 8.909 2.9867 0.2909 0.2701 31369TIP3 H250682 8.400 9.905 8.971 -0.2709 -0.2386 0.2738 31370TIP3 OH250683 3.137 6.523 9.064 0.1989 0.6065 0.4158 31370TIP3 H150684 3.225 6.538 9.099 0.8031 -0.7043 -0.4839 31370TIP3 H250685 3.122 6.430 9.076 -2.0908 1.1749 2.7753 31371TIP3 OH250686 10.464 4.917 10.010 -0.1143 -0.5504 -0.3340 31371TIP3 H150687 10.498 4.900 10.098 -0.0009 0.9552 -0.0682 31371TIP3 H250688 10.540 4.947 9.960 -0.4292 -0.1531 -0.5858 31372TIP3 OH250689 3.453 0.094 11.130 -0.0903 0.5580 0.8375 31372TIP3 H150690 3.537 0.103 11.085 -0.3229 -4.4157 -1.2002 31372TIP3 H250691 3.409 0.177 11.114 1.9254 1.0521 -3.8093 31373TIP3 OH250692 3.723 10.419 0.339 0.3550 0.3657 -0.8501 31373TIP3 H150693 3.643 10.367 0.332 0.7761 -0.3422 -0.5589 31373TIP3 H250694 3.717 10.461 0.425 1.6307 -2.0500 0.5319 31374TIP3 OH250695 2.476 11.910 8.338 -0.3394 -0.2132 -1.2614 31374TIP3 H150696 2.396 11.866 8.367 -0.6059 0.1243 -1.4702 31374TIP3 H250697 2.535 11.839 8.311 -0.3470 -0.4925 -0.5563 31375TIP3 OH250698 11.448 7.973 12.800 -0.1632 -0.3453 -0.4127 31375TIP3 H150699 11.468 8.034 12.728 -0.8047 0.3276 -0.0348 31375TIP3 H250700 11.497 8.008 12.874 1.6379 -1.8288 -0.8212 31376TIP3 OH250701 1.927 1.917 4.408 0.2025 0.4567 0.1942 31376TIP3 H150702 1.924 2.003 4.450 0.2591 0.0583 1.0370 31376TIP3 H250703 1.929 1.855 4.481 -0.3056 -0.2777 -0.3974 31377TIP3 OH250704 5.945 0.599 10.345 0.4108 -0.2155 0.1175 31377TIP3 H150705 5.903 0.563 10.267 1.2458 -1.4656 0.2113 31377TIP3 H250706 5.988 0.679 10.314 -0.4234 0.0450 -0.3868 31378TIP3 OH250707 5.586 3.770 2.395 -0.9606 -0.2157 -0.0413 31378TIP3 H150708 5.612 3.850 2.441 -0.5525 -0.1795 -0.3333 31378TIP3 H250709 5.537 3.800 2.319 -0.7248 -0.2361 -0.2036 31379TIP3 OH250710 7.872 3.417 2.928 0.6973 0.2945 -0.8037 31379TIP3 H150711 7.891 3.331 2.890 1.0764 -0.1879 0.4261 31379TIP3 H250712 7.810 3.398 2.998 0.9509 1.0002 -0.3834 31380TIP3 OH250713 11.399 0.713 9.129 -0.7855 0.0065 0.0262 31380TIP3 H150714 11.437 0.792 9.091 -1.7357 0.7072 0.4698 31380TIP3 H250715 11.472 0.653 9.138 -0.2590 0.3776 -1.4575 31381TIP3 OH250716 10.639 10.820 0.081 0.1405 0.1005 -0.3829 31381TIP3 H150717 10.660 10.856 -0.005 -1.9840 1.9984 -0.2025 31381TIP3 H250718 10.577 10.749 0.062 -1.5861 1.5510 -0.4142 31382TIP3 OH250719 3.433 2.094 10.252 0.6752 -0.5480 0.4411 31382TIP3 H150720 3.356 2.143 10.281 0.2547 -0.8299 -0.1880 31382TIP3 H250721 3.435 2.104 10.157 0.6737 -1.5872 0.3114 31383TIP3 OH250722 0.817 9.316 9.091 -0.2391 0.4477 0.0702 31383TIP3 H150723 0.836 9.340 9.001 3.5642 0.9500 0.8488 31383TIP3 H250724 0.752 9.381 9.120 1.9388 3.2954 -0.9967 31384TIP3 OH250725 8.709 7.196 1.350 -0.3375 0.0149 0.2512 31384TIP3 H150726 8.649 7.121 1.357 -0.7360 0.2887 -0.1768 31384TIP3 H250727 8.698 7.242 1.433 -0.5859 -0.0339 0.2462 31385TIP3 OH250728 0.364 7.640 11.755 -0.0797 0.2419 0.1524 31385TIP3 H150729 0.278 7.681 11.766 -0.9432 -1.6825 1.0810 31385TIP3 H250730 0.419 7.685 11.819 -1.6720 -1.6427 3.0794 31386TIP3 OH250731 6.531 4.196 9.340 -0.6004 0.3497 -0.1669 31386TIP3 H150732 6.460 4.222 9.398 -1.1455 0.7411 -0.9913 31386TIP3 H250733 6.488 4.170 9.259 0.1684 0.2042 -0.5421 31387TIP3 OH250734 7.698 11.470 3.144 0.2085 0.2772 0.4157 31387TIP3 H150735 7.777 11.490 3.195 0.1030 -0.3298 0.8334 31387TIP3 H250736 7.675 11.552 3.102 1.1218 0.4423 0.2120 31388TIP3 OH250737 7.757 2.729 0.173 0.0254 0.5397 0.3063 31388TIP3 H150738 7.793 2.757 0.257 -0.8968 -1.3536 1.3803 31388TIP3 H250739 7.757 2.634 0.177 0.3410 0.3827 -2.0305 31389TIP3 OH250740 7.835 0.848 2.667 -0.3395 -0.3973 0.6388 31389TIP3 H150741 7.787 0.807 2.739 -3.1054 0.4565 -0.5920 31389TIP3 H250742 7.832 0.942 2.686 -0.1693 -0.2465 -0.0399 31390TIP3 OH250743 7.109 1.712 9.822 0.2380 -0.6745 -0.5432 31390TIP3 H150744 7.058 1.787 9.791 1.7630 0.1957 -1.0928 31390TIP3 H250745 7.088 1.705 9.915 1.2709 1.5028 -0.0832 31391TIP3 OH250746 4.264 8.030 3.400 -0.2707 -0.6054 0.3818 31391TIP3 H150747 4.238 8.031 3.308 -0.0804 -0.2294 0.3296 31391TIP3 H250748 4.304 8.115 3.414 -3.5563 0.8945 1.7701 31392TIP3 OH250749 11.173 4.628 12.770 -0.1634 -0.2677 0.0530 31392TIP3 H150750 11.142 4.620 12.680 0.4776 0.7051 -0.2772 31392TIP3 H250751 11.145 4.716 12.797 -1.0405 -0.8402 1.0878 31393TIP3 OH250752 9.622 6.635 11.969 0.2537 -0.1333 0.1364 31393TIP3 H150753 9.532 6.602 11.969 0.3168 -0.6152 3.2881 31393TIP3 H250754 9.627 6.691 11.892 -2.5333 -0.6110 -0.4970 31394TIP3 OH250755 0.771 1.145 9.641 0.1145 -0.3911 0.1586 31394TIP3 H150756 0.695 1.120 9.589 0.0726 -2.0869 0.9566 31394TIP3 H250757 0.803 1.225 9.600 -2.4106 0.7066 0.1130 31395TIP3 OH250758 10.575 8.962 9.289 -0.8772 0.2395 0.9294 31395TIP3 H150759 10.577 8.965 9.384 -0.1592 3.0425 0.9240 31395TIP3 H250760 10.639 9.028 9.261 0.3671 -1.8260 -1.5409 31396TIP3 OH250761 4.477 10.140 10.344 -0.3754 -0.3359 0.1588 31396TIP3 H150762 4.463 10.184 10.429 2.1574 -0.4786 0.7306 31396TIP3 H250763 4.467 10.210 10.279 -0.8731 0.0952 0.6840 31397TIP3 OH250764 8.707 11.364 12.975 0.6551 0.6074 -0.1518 31397TIP3 H150765 8.690 11.355 13.069 1.1471 -0.4947 -0.1528 31397TIP3 H250766 8.660 11.443 12.950 -0.6942 0.1411 0.7479 31398TIP3 OH250767 10.030 1.482 12.463 0.7576 -0.6813 -0.4346 31398TIP3 H150768 9.984 1.502 12.381 1.2099 -0.4368 -0.6327 31398TIP3 H250769 10.034 1.565 12.510 2.0872 -0.4158 -0.9796 31399TIP3 OH250770 7.220 9.185 2.962 0.0013 -0.2070 0.3931 31399TIP3 H150771 7.224 9.243 2.886 -0.2622 0.1300 0.6328 31399TIP3 H250772 7.253 9.238 3.034 0.2327 -0.5192 0.5178 31400TIP3 OH250773 1.216 6.443 11.257 0.2701 -0.3467 0.8012 31400TIP3 H150774 1.188 6.447 11.165 -1.4085 0.0340 1.2879 31400TIP3 H250775 1.233 6.534 11.281 3.4252 -0.6552 0.1570 31401TIP3 OH250776 8.886 4.453 2.652 0.4149 -0.0646 0.1154 31401TIP3 H150777 8.830 4.380 2.677 0.2389 -0.2144 -0.6890 31401TIP3 H250778 8.851 4.528 2.702 0.3192 -0.4253 0.5967 31402TIP3 OH250779 2.692 1.422 11.458 -0.3261 -0.3011 -0.1917 31402TIP3 H150780 2.619 1.470 11.495 -1.0141 -1.2780 -0.2522 31402TIP3 H250781 2.744 1.394 11.533 -0.7335 -0.7227 -0.0635 31403TIP3 OH250782 1.933 11.760 11.389 -0.4798 0.5569 -0.4171 31403TIP3 H150783 1.997 11.718 11.447 -0.7073 1.5423 0.5637 31403TIP3 H250784 1.976 11.759 11.303 -0.0742 -0.7617 -0.2321 31404TIP3 OH250785 6.737 6.831 10.048 0.4508 0.4667 -0.5175 31404TIP3 H150786 6.775 6.779 9.977 1.3603 -0.0895 0.3570 31404TIP3 H250787 6.643 6.810 10.046 0.3731 0.8272 -1.8390 31405TIP3 OH250788 9.730 2.238 11.064 -0.1871 0.0668 0.4470 31405TIP3 H150789 9.758 2.196 11.146 -0.7969 0.8236 1.0538 31405TIP3 H250790 9.635 2.240 11.070 -0.1753 1.3406 0.3295 31406TIP3 OH250791 8.272 0.966 10.872 -0.0861 -0.2054 0.0719 31406TIP3 H150792 8.226 1.027 10.930 1.1151 0.1533 0.6746 31406TIP3 H250793 8.310 1.021 10.805 -0.7902 -0.5389 -0.6208 31407TIP3 OH250794 8.234 2.845 11.082 0.0609 -0.3532 0.5239 31407TIP3 H150795 8.168 2.871 11.017 1.5385 0.1626 -0.8247 31407TIP3 H250796 8.275 2.767 11.045 -0.5394 -1.3846 1.9175 31408TIP3 OH250797 5.349 4.587 4.083 0.3337 0.3767 0.2756 31408TIP3 H150798 5.398 4.663 4.053 1.3714 -0.1882 0.5109 31408TIP3 H250799 5.415 4.521 4.102 -0.6331 -1.2348 -1.6228 31409TIP3 OH250800 9.558 3.300 8.419 -0.0590 0.0972 0.0091 31409TIP3 H150801 9.468 3.331 8.410 -0.5952 -1.4684 -0.3489 31409TIP3 H250802 9.549 3.210 8.448 1.3615 -0.5261 -1.3500 31410TIP3 OH250803 7.194 9.528 2.365 0.2096 -0.5713 0.5877 31410TIP3 H150804 7.109 9.538 2.407 0.1665 2.9403 -0.0584 31410TIP3 H250805 7.253 9.584 2.416 0.4179 2.8903 -2.9874 31411TIP3 OH250806 11.476 9.466 2.597 -0.4617 0.1954 -0.5695 31411TIP3 H150807 11.408 9.491 2.535 0.6556 0.6655 -1.6521 31411TIP3 H250808 11.502 9.548 2.639 0.1059 0.1749 -0.8724 31412TIP3 OH250809 8.658 8.773 12.006 -0.5239 -0.2795 0.0712 31412TIP3 H150810 8.573 8.810 12.032 -1.8688 -2.1678 -1.2871 31412TIP3 H250811 8.652 8.681 12.031 0.8995 -0.5755 -0.5830 31413TIP3 OH250812 11.109 7.438 12.852 -0.1069 -0.7059 -0.0714 31413TIP3 H150813 11.153 7.356 12.829 -2.1388 -1.6730 -0.8250 31413TIP3 H250814 11.038 7.411 12.911 0.3998 0.8097 1.2993 31414TIP3 OH250815 2.955 11.506 1.250 -0.2188 -0.3376 0.1106 31414TIP3 H150816 3.005 11.518 1.331 -0.1931 1.9866 -0.1744 31414TIP3 H250817 2.924 11.594 1.229 -0.7766 -1.0074 -2.0583 31415TIP3 OH250818 1.822 3.031 0.425 0.9056 0.1194 0.1935 31415TIP3 H150819 1.830 3.014 0.332 0.1376 0.5476 0.0397 31415TIP3 H250820 1.730 3.012 0.446 0.9636 0.4293 0.7699 31416TIP3 OH250821 1.965 8.452 12.362 -0.3310 -0.1312 0.5819 31416TIP3 H150822 1.975 8.460 12.267 0.7774 -0.7815 0.6272 31416TIP3 H250823 1.928 8.364 12.375 -0.6842 0.0413 0.7358 31417TIP3 OH250824 9.238 11.038 3.279 -0.0007 -0.0469 -0.6029 31417TIP3 H150825 9.304 11.088 3.326 0.6814 0.4460 -2.0237 31417TIP3 H250826 9.263 10.946 3.292 0.1307 0.0835 0.0477 31418TIP3 OH250827 0.630 2.463 0.448 -0.0622 -0.0283 0.3527 31418TIP3 H150828 0.663 2.434 0.533 -0.0933 -1.0168 0.0473 31418TIP3 H250829 0.555 2.518 0.468 0.1943 0.1006 0.9765 31419TIP3 OH250830 10.535 8.818 12.606 0.8702 0.4447 0.1217 31419TIP3 H150831 10.622 8.779 12.610 0.9075 0.6636 1.9165 31419TIP3 H250832 10.475 8.746 12.625 0.6693 0.4227 -0.5450 31420TIP3 OH250833 1.864 3.008 8.955 -0.4007 0.1793 -0.7285 31420TIP3 H150834 1.940 2.999 8.897 -0.9188 0.8112 -1.5396 31420TIP3 H250835 1.802 2.942 8.923 -0.0722 -0.5700 0.1494 31421TIP3 OH250836 9.318 6.674 11.957 -0.6889 -0.4250 0.0132 31421TIP3 H150837 9.310 6.713 11.870 1.0083 -0.0091 0.0035 31421TIP3 H250838 9.267 6.732 12.014 -2.5855 -1.2168 -0.7991 31422TIP3 OH250839 11.771 0.273 1.027 -0.0409 0.2871 0.0815 31422TIP3 H150840 11.768 0.344 0.964 -0.4574 -0.3453 -0.6225 31422TIP3 H250841 11.797 0.315 1.109 2.7005 0.8037 -0.9405 31423TIP3 OH250842 7.269 10.513 10.887 0.2638 0.3080 0.2407 31423TIP3 H150843 7.344 10.475 10.934 0.3463 -0.5504 -0.5610 31423TIP3 H250844 7.218 10.437 10.858 0.4901 0.7802 -1.5012 31424TIP3 OH250845 2.270 11.832 0.428 0.0950 -0.2834 -0.3098 31424TIP3 H150846 2.182 11.867 0.417 -0.3633 -1.2730 0.0163 31424TIP3 H250847 2.256 11.739 0.449 1.2275 -0.5432 -0.6286 31425TIP3 OH250848 6.378 1.836 0.951 0.1047 0.0626 -0.3314 31425TIP3 H150849 6.316 1.846 1.024 0.8427 0.9281 0.1914 31425TIP3 H250850 6.338 1.885 0.879 -1.5942 -2.3767 -1.1886 31426TIP3 OH250851 2.727 4.403 9.557 -0.5087 -0.6802 0.2701 31426TIP3 H150852 2.638 4.375 9.533 0.0304 -1.9493 -0.3179 31426TIP3 H250853 2.732 4.390 9.651 0.1866 -4.1451 -0.1138 31427TIP3 OH250854 0.937 9.302 4.779 -0.4425 0.2395 -0.6142 31427TIP3 H150855 1.005 9.271 4.838 0.3555 0.7632 -1.2299 31427TIP3 H250856 0.911 9.225 4.729 -2.7353 -0.7558 1.8669 31428TIP3 OH250857 4.050 5.888 10.861 0.3312 -0.5232 -0.3471 31428TIP3 H150858 4.000 5.814 10.826 0.8592 -1.6133 1.1244 31428TIP3 H250859 4.068 5.865 10.952 0.0608 1.6714 0.3257 31429TIP3 OH250860 0.918 2.637 2.777 -0.7508 0.3632 -0.2115 31429TIP3 H150861 0.884 2.726 2.766 0.1410 0.8955 1.0409 31429TIP3 H250862 0.924 2.602 2.688 -0.4530 1.8090 -0.7937 31430TIP3 OH250863 1.864 1.362 1.840 -0.6900 0.2541 -0.2269 31430TIP3 H150864 1.877 1.448 1.881 -2.0965 -0.1129 1.0670 31430TIP3 H250865 1.945 1.346 1.793 -0.2167 2.0987 -0.1312 31431TIP3 OH250866 3.407 8.409 9.584 0.1111 -0.2063 -0.2665 31431TIP3 H150867 3.348 8.432 9.512 -1.9081 -0.0297 1.3691 31431TIP3 H250868 3.431 8.318 9.566 -1.6504 -0.6941 -0.3738 31432TIP3 OH250869 8.566 5.989 12.946 0.3091 0.4805 -0.4924 31432TIP3 H150870 8.612 5.962 13.025 0.0411 -0.2006 -0.5592 31432TIP3 H250871 8.619 5.955 12.874 1.4954 2.6100 -0.6736 31433TIP3 OH250872 11.553 10.743 12.264 -0.0818 0.4905 0.2313 31433TIP3 H150873 11.524 10.680 12.198 -0.8650 0.8254 0.2480 31433TIP3 H250874 11.626 10.790 12.222 0.0732 0.0293 -0.0212 31434TIP3 OH250875 11.381 1.392 9.699 0.3222 -0.6519 -0.3362 31434TIP3 H150876 11.363 1.446 9.777 0.3032 0.8068 -1.3174 31434TIP3 H250877 11.306 1.408 9.641 1.5678 0.3558 -1.7356 31435TIP3 OH250878 9.782 10.642 4.355 -0.4237 0.6720 -0.4638 31435TIP3 H150879 9.840 10.642 4.431 0.0650 0.2128 -0.8267 31435TIP3 H250880 9.800 10.559 4.311 -0.4300 1.0896 -1.2771 31436TIP3 OH250881 4.902 1.689 9.992 -0.3183 0.1365 0.1821 31436TIP3 H150882 4.989 1.715 9.959 0.0639 -0.0965 0.9902 31436TIP3 H250883 4.918 1.609 10.042 -0.8771 0.5042 0.9658 31437TIP3 OH250884 11.593 9.692 10.710 -0.4898 -0.1568 -0.3464 31437TIP3 H150885 11.505 9.654 10.711 -0.2220 -0.7848 0.2703 31437TIP3 H250886 11.638 9.648 10.638 -0.2996 -0.7496 0.1256 31438TIP3 OH250887 5.531 2.808 1.110 0.7473 0.3212 0.0033 31438TIP3 H150888 5.454 2.760 1.140 1.2257 -1.0113 -0.8108 31438TIP3 H250889 5.548 2.872 1.179 0.2497 -0.8655 1.2665 31439TIP3 OH250890 5.285 5.796 2.883 -0.3153 0.2156 0.1835 31439TIP3 H150891 5.329 5.832 2.961 -2.2712 0.0866 1.4027 31439TIP3 H250892 5.223 5.864 2.857 -0.4672 -0.2101 -0.5833 31440TIP3 OH250893 6.991 8.487 3.678 0.0612 0.5292 -0.1960 31440TIP3 H150894 6.998 8.546 3.754 -0.0264 1.3400 -0.8027 31440TIP3 H250895 7.034 8.406 3.707 -0.7814 0.4924 1.0306 31441TIP3 OH250896 6.327 5.540 3.416 -0.3181 -0.1066 0.1474 31441TIP3 H150897 6.235 5.515 3.408 -0.5676 0.8697 -0.2014 31441TIP3 H250898 6.329 5.606 3.485 0.6539 -2.5389 2.6431 31442TIP3 OH250899 9.090 10.967 11.603 0.0095 -0.6900 0.6439 31442TIP3 H150900 9.152 10.895 11.619 0.5993 -0.5344 -0.7636 31442TIP3 H250901 9.146 11.043 11.587 -0.6101 0.1795 2.3491 31443TIP3 OH250902 6.779 4.435 8.117 0.3808 -0.0552 0.2280 31443TIP3 H150903 6.819 4.457 8.033 1.2236 -1.5882 0.1833 31443TIP3 H250904 6.806 4.344 8.133 -0.3147 -0.0133 1.8375 31444TIP3 OH250905 7.237 10.091 0.927 -0.3408 0.7952 0.5444 31444TIP3 H150906 7.279 10.037 0.860 0.8514 -0.2021 2.0423 31444TIP3 H250907 7.240 10.180 0.891 0.1623 0.2703 -0.7684 31445TIP3 OH250908 8.506 7.125 12.489 -0.4589 -0.2146 0.3868 31445TIP3 H150909 8.522 7.148 12.398 -0.8269 -0.3536 0.2858 31445TIP3 H250910 8.582 7.072 12.514 -0.4270 -0.2939 0.1196 31446TIP3 OH250911 5.056 4.857 12.180 0.1363 0.1180 0.1001 31446TIP3 H150912 5.135 4.848 12.233 0.3536 -0.7843 -0.3538 31446TIP3 H250913 5.064 4.943 12.140 1.1788 -0.1868 -0.3829 31447TIP3 OH250914 11.375 8.743 1.975 -0.4159 -0.1913 0.5323 31447TIP3 H150915 11.421 8.686 2.037 -0.8530 -1.0975 0.0486 31447TIP3 H250916 11.369 8.690 1.895 -1.1308 0.4161 0.1781 31448TIP3 OH250917 10.399 3.054 1.704 0.4415 -0.2375 -0.4703 31448TIP3 H150918 10.360 3.131 1.663 -1.3107 -1.7422 -1.8102 31448TIP3 H250919 10.343 3.036 1.779 -0.6706 -1.5829 -1.5773 31449TIP3 OH250920 5.966 3.463 9.298 -0.5421 -0.0305 -0.3972 31449TIP3 H150921 6.003 3.387 9.251 1.3724 2.5834 -3.5419 31449TIP3 H250922 5.894 3.492 9.242 -1.8769 0.0135 1.2730 31450TIP3 OH250923 0.656 7.649 2.013 0.1733 0.2980 -0.5645 31450TIP3 H150924 0.676 7.676 1.924 -1.6032 0.3717 -0.9797 31450TIP3 H250925 0.683 7.723 2.067 -0.2914 0.9567 -1.2155 31451TIP3 OH250926 2.187 8.328 9.246 -0.6482 0.5889 0.6481 31451TIP3 H150927 2.104 8.364 9.215 -0.3994 0.1210 -0.6059 31451TIP3 H250928 2.249 8.342 9.174 0.3442 0.8103 1.5046 31452TIP3 OH250929 1.622 8.263 9.031 0.5722 -0.8260 0.5354 31452TIP3 H150930 1.573 8.282 9.111 -0.9370 1.2759 -0.7904 31452TIP3 H250931 1.604 8.171 9.013 -0.2300 -0.9454 1.8307 31453TIP3 OH250932 0.978 4.741 8.985 -0.9392 -0.0901 -0.3539 31453TIP3 H150933 0.892 4.729 8.946 -0.7635 0.2227 -0.8546 31453TIP3 H250934 0.986 4.836 8.997 0.0440 0.0795 -2.0142 31454TIP3 OH250935 0.582 6.975 10.496 1.0357 0.3401 0.0770 31454TIP3 H150936 0.581 7.005 10.587 0.1352 -0.7504 0.4585 31454TIP3 H250937 0.506 7.017 10.456 -0.0899 -1.1395 0.5508 31455TIP3 OH250938 7.638 8.112 0.052 -0.3775 -0.3600 -0.5331 31455TIP3 H150939 7.570 8.179 0.043 -1.0278 -1.1696 -2.0461 31455TIP3 H250940 7.591 8.035 0.085 0.1487 -0.4153 0.1016 31456TIP3 OH250941 11.723 4.130 12.607 -0.6771 0.5469 -0.2036 31456TIP3 H150942 11.631 4.147 12.626 -0.7434 -0.6133 0.5894 31456TIP3 H250943 11.762 4.107 12.692 -0.1947 -1.2819 -0.8738 31457TIP3 OH250944 8.959 0.382 9.727 0.1023 -0.1042 -0.0314 31457TIP3 H150945 8.949 0.420 9.814 0.8047 -0.6577 0.2983 31457TIP3 H250946 8.970 0.288 9.742 1.1645 -0.0997 -0.6414 31458TIP3 OH250947 3.772 8.413 11.455 0.3167 0.2573 -0.2570 31458TIP3 H150948 3.823 8.480 11.409 0.3172 -0.0711 -0.7393 31458TIP3 H250949 3.811 8.409 11.542 1.4312 -0.3379 -0.7717 31459TIP3 OH250950 11.759 11.326 0.065 0.4978 -0.3192 0.2864 31459TIP3 H150951 11.825 11.381 0.022 1.2255 -1.7128 -0.4576 31459TIP3 H250952 11.675 11.360 0.032 0.7487 1.7250 1.5390 31460TIP3 OH250953 6.964 9.695 3.369 0.4545 0.1384 -1.0717 31460TIP3 H150954 6.922 9.739 3.294 -0.4374 0.3246 -0.4786 31460TIP3 H250955 7.011 9.765 3.414 0.7222 0.0872 -1.2676 31461TIP3 OH250956 4.801 2.643 10.657 0.3882 0.1192 -0.6741 31461TIP3 H150957 4.813 2.704 10.729 -0.3900 0.1642 -0.5705 31461TIP3 H250958 4.858 2.569 10.678 -0.5088 -0.2852 0.4815 31462TIP3 OH250959 4.120 0.621 2.795 0.1185 -0.2134 0.1881 31462TIP3 H150960 4.184 0.551 2.808 -0.3652 -0.6691 0.1595 31462TIP3 H250961 4.169 0.701 2.811 1.6973 -0.2810 -3.2987 31463TIP3 OH250962 11.209 0.715 12.808 -0.4823 -0.0188 -0.2765 31463TIP3 H150963 11.183 0.781 12.873 -1.5819 -1.9752 1.3993 31463TIP3 H250964 11.126 0.686 12.770 -0.1773 -1.5990 0.2243 31464TIP3 OH250965 4.827 9.056 12.509 -0.2098 -0.6102 0.0380 31464TIP3 H150966 4.770 9.041 12.434 0.4212 -1.5833 -0.2734 31464TIP3 H250967 4.904 9.001 12.492 0.1460 -0.4987 1.1688 31465TIP3 OH250968 5.678 4.879 12.209 -0.2281 0.7999 0.5869 31465TIP3 H150969 5.767 4.857 12.237 -0.1760 0.2958 0.0632 31465TIP3 H250970 5.624 4.810 12.247 -0.1457 0.0663 -0.5853 31466TIP3 OH250971 8.438 9.416 1.027 0.3494 -0.7350 0.1913 31466TIP3 H150972 8.489 9.349 1.075 0.0723 -0.6390 0.6226 31466TIP3 H250973 8.374 9.366 0.978 -0.1495 -0.7656 0.8627 31467TIP3 OH250974 8.983 2.168 12.764 0.2756 0.6187 -0.6621 31467TIP3 H150975 9.024 2.090 12.727 -1.4671 0.5052 -2.5456 31467TIP3 H250976 9.041 2.240 12.739 0.8109 0.1537 -0.7587 31468TIP3 OH250977 5.589 9.674 10.202 0.7622 -0.4908 0.0283 31468TIP3 H150978 5.547 9.591 10.180 1.7445 -1.1246 0.4736 31468TIP3 H250979 5.631 9.658 10.287 1.6266 0.2080 -0.2497 31469TIP3 OH250980 2.075 9.835 11.191 0.8666 -0.2778 -0.5427 31469TIP3 H150981 2.119 9.751 11.181 0.7727 -0.3293 -0.5350 31469TIP3 H250982 2.145 9.898 11.210 0.7616 -0.7200 1.6045 31470TIP3 OH250983 3.428 3.053 2.265 0.5376 -0.0587 0.4022 31470TIP3 H150984 3.474 3.111 2.326 -0.4274 0.0849 1.0296 31470TIP3 H250985 3.464 3.074 2.179 1.2892 0.3796 0.8155 31471TIP3 OH250986 0.249 1.553 10.317 -0.5313 -0.0455 -0.0802 31471TIP3 H150987 0.343 1.569 10.311 -0.4472 0.0610 1.2304 31471TIP3 H250988 0.240 1.458 10.320 -0.5793 -0.1060 -1.5606 31472TIP3 OH250989 9.870 9.567 3.522 -0.0379 -0.0313 -0.1521 31472TIP3 H150990 9.804 9.574 3.592 -2.0809 1.3222 -2.0674 31472TIP3 H250991 9.892 9.658 3.501 0.6746 -0.4126 -1.1418 31473TIP3 OH250992 5.776 9.839 1.068 0.1290 -0.0912 -0.4045 31473TIP3 H150993 5.802 9.763 1.017 -1.0985 -0.6153 -0.2712 31473TIP3 H250994 5.685 9.855 1.043 0.1791 0.9463 0.0394 31474TIP3 OH250995 2.007 3.885 2.501 -0.5652 -0.1848 -0.2414 31474TIP3 H150996 1.966 3.808 2.541 -1.5848 0.1326 -0.6372 31474TIP3 H250997 1.989 3.956 2.563 -1.3468 0.1244 -0.8126 31475TIP3 OH250998 7.130 0.750 2.202 -0.2206 -0.6019 0.0456 31475TIP3 H150999 7.212 0.713 2.236 0.3738 -0.1227 -0.8441 31475TIP3 H251000 7.130 0.841 2.233 -0.7562 -0.7818 0.6111 31476TIP3 OH251001 8.778 6.515 11.852 0.4172 0.0660 0.0317 31476TIP3 H151002 8.716 6.445 11.829 0.0879 0.2735 0.2794 31476TIP3 H251003 8.840 6.518 11.779 -0.4658 0.5518 -0.7141 31477TIP3 OH251004 0.192 5.371 2.171 -0.2927 -0.0804 -0.0052 31477TIP3 H151005 0.197 5.286 2.127 0.0589 0.0417 -0.1962 31477TIP3 H251006 0.282 5.395 2.189 -0.3555 0.5451 -0.5011 31478TIP3 OH251007 3.259 9.583 3.807 -0.1362 0.6150 0.0540 31478TIP3 H151008 3.334 9.635 3.779 1.9599 -1.5277 1.3158 31478TIP3 H251009 3.221 9.550 3.726 1.7207 -0.0876 -0.5899 31479TIP3 OH251010 9.090 1.737 10.243 -0.2217 0.0013 -0.3904 31479TIP3 H151011 9.063 1.647 10.262 -1.5508 0.1612 -1.3610 31479TIP3 H251012 9.009 1.781 10.218 1.0129 -0.1127 -5.9502 31480TIP3 OH251013 10.389 10.890 1.631 0.0069 -0.7828 0.0342 31480TIP3 H151014 10.482 10.875 1.619 -0.0077 -0.4328 -0.5151 31480TIP3 H251015 10.351 10.885 1.543 -0.2896 0.4380 0.0701 31481TIP3 OH251016 8.532 6.315 1.374 0.2692 -0.1247 0.2033 31481TIP3 H151017 8.627 6.314 1.375 0.4470 -0.8189 -3.1088 31481TIP3 H251018 8.508 6.406 1.357 0.6514 -0.4071 -2.4009 31482TIP3 OH251019 3.662 4.980 0.932 -0.1887 0.3988 0.2657 31482TIP3 H151020 3.631 4.898 0.894 -0.8392 -0.6211 2.7526 31482TIP3 H251021 3.748 4.959 0.968 -0.3418 0.8000 0.8890 31483TIP3 OH251022 5.462 3.332 12.942 0.2933 -0.7521 -0.7018 31483TIP3 H151023 5.501 3.381 12.870 0.6365 0.4877 0.2856 31483TIP3 H251024 5.442 3.246 12.905 -1.7857 0.5899 -2.9667 31484TIP3 OH251025 9.180 7.584 2.638 -0.2108 -0.2733 -0.4165 31484TIP3 H151026 9.113 7.519 2.617 -0.3739 -0.3662 0.3881 31484TIP3 H251027 9.233 7.544 2.706 -0.7332 0.6903 0.5899 31485TIP3 OH251028 9.606 9.003 8.758 0.1848 -0.2727 0.2218 31485TIP3 H151029 9.606 8.942 8.685 0.5061 -1.5019 1.2031 31485TIP3 H251030 9.542 8.967 8.820 -0.4153 0.9763 0.3725 31486TIP3 OH251031 8.464 2.931 0.751 0.0788 -0.6002 -0.0731 31486TIP3 H151032 8.400 2.878 0.704 -1.1937 0.0814 0.8393 31486TIP3 H251033 8.459 3.017 0.709 0.9918 -0.7433 -0.5095 31487TIP3 OH251034 6.074 1.944 11.209 -0.3292 -0.2693 -0.1242 31487TIP3 H151035 6.095 1.875 11.271 -2.0364 0.9026 1.8526 31487TIP3 H251036 6.004 1.908 11.155 0.3309 -0.8539 -0.6120 31488TIP3 OH251037 5.218 11.424 12.426 0.1254 -0.3544 0.1843 31488TIP3 H151038 5.175 11.478 12.359 1.9331 -0.5100 -1.1976 31488TIP3 H251039 5.148 11.400 12.486 -0.9722 2.7106 0.3445 31489TIP3 OH251040 2.382 1.094 11.567 -0.0269 -0.0462 0.2042 31489TIP3 H151041 2.312 1.052 11.518 2.0012 -1.9994 -1.2044 31489TIP3 H251042 2.362 1.187 11.563 -0.6848 -0.2195 -3.2633 31490TIP3 OH251043 1.402 3.078 12.948 0.0652 0.0848 0.0078 31490TIP3 H151044 1.340 3.039 13.009 -0.6643 -1.8271 -1.8730 31490TIP3 H251045 1.378 3.171 12.946 -2.5380 -0.5227 -0.3826 31491TIP3 OH251046 9.757 7.935 11.349 0.0438 0.9188 -0.1449 31491TIP3 H151047 9.840 7.906 11.386 -0.0969 0.0938 -0.4597 31491TIP3 H251048 9.780 7.972 11.264 0.0157 0.0005 -0.5673 31492TIP3 OH251049 9.750 10.558 10.761 -0.6584 -0.0265 0.1573 31492TIP3 H151050 9.670 10.511 10.786 0.3447 -1.8680 0.1077 31492TIP3 H251051 9.750 10.636 10.816 -2.5323 0.0800 0.0786 31493TIP3 OH251052 11.448 5.484 2.925 0.0216 0.0172 0.1956 31493TIP3 H151053 11.427 5.392 2.909 -1.6471 0.3029 0.5608 31493TIP3 H251054 11.415 5.500 3.014 0.0480 1.0397 0.0236 31494TIP3 OH251055 8.715 8.467 12.390 0.2632 -0.0441 0.2031 31494TIP3 H151056 8.776 8.394 12.399 2.0524 1.4892 1.0408 31494TIP3 H251057 8.701 8.498 12.479 -0.8969 0.3574 -0.0928 31495TIP3 OH251058 3.059 6.099 4.391 -0.3160 0.1968 -0.1116 31495TIP3 H151059 3.153 6.092 4.407 0.1716 1.0824 -2.2214 31495TIP3 H251060 3.045 6.191 4.368 -1.6709 0.0339 -0.0426 31496TIP3 OH251061 6.709 4.920 9.683 0.3919 0.1551 0.4569 31496TIP3 H151062 6.798 4.951 9.662 0.7105 -1.5496 -0.9671 31496TIP3 H251063 6.656 4.951 9.609 0.1579 -0.3023 0.4349 31497TIP3 OH251064 11.588 5.474 10.554 0.3254 0.2007 -0.6231 31497TIP3 H151065 11.574 5.380 10.569 0.3843 0.1486 -0.8861 31497TIP3 H251066 11.518 5.500 10.495 0.5528 0.2312 -0.8818 31498TIP3 OH251067 11.380 9.189 4.137 0.1633 0.4273 0.0806 31498TIP3 H151068 11.458 9.185 4.081 0.4978 0.1418 0.5565 31498TIP3 H251069 11.320 9.124 4.099 0.0898 0.7635 -0.3840 31499TIP3 OH251070 3.685 7.242 4.660 -0.1551 -0.1826 0.0270 31499TIP3 H151071 3.645 7.281 4.738 -2.4946 -0.5490 -0.8979 31499TIP3 H251072 3.720 7.317 4.611 -0.1622 0.2151 0.6201 31500TIP3 OH251073 6.990 9.121 10.041 0.1980 -0.2954 0.5976 31500TIP3 H151074 7.048 9.101 9.967 -0.3374 0.8511 -0.1751 31500TIP3 H251075 6.907 9.077 10.019 -0.4813 1.3363 -0.3360 31501TIP3 OH251076 8.706 1.759 11.792 -0.4390 -0.4162 -0.3177 31501TIP3 H151077 8.632 1.702 11.810 -0.1288 -0.9570 -0.7355 31501TIP3 H251078 8.737 1.786 11.879 -2.5524 1.7288 -0.1288 31502TIP3 OH251079 2.003 0.755 11.195 -0.3450 0.5326 -0.0750 31502TIP3 H151080 2.020 0.682 11.136 0.8586 0.3498 0.4560 31502TIP3 H251081 2.080 0.758 11.252 -0.5153 2.0130 0.1240 31503TIP3 OH251082 6.531 9.793 8.818 -0.0770 0.4243 0.1923 31503TIP3 H151083 6.584 9.736 8.762 -0.5718 1.1098 -1.0172 31503TIP3 H251084 6.571 9.879 8.810 -1.4711 1.0145 -0.9497 31504TIP3 OH251085 7.505 7.362 10.133 -0.5219 0.4630 0.3906 31504TIP3 H151086 7.413 7.335 10.125 -0.5091 0.7099 -0.6914 31504TIP3 H251087 7.555 7.283 10.114 -0.5040 0.3937 0.7191 31505TIP3 OH251088 4.275 5.545 12.244 0.5055 -0.0786 -1.0145 31505TIP3 H151089 4.303 5.637 12.250 0.4512 -0.1268 0.4266 31505TIP3 H251090 4.180 5.548 12.254 0.0823 -0.0762 -4.0619 31506TIP3 OH251091 1.133 8.692 2.739 -0.5328 -0.2663 0.6798 31506TIP3 H151092 1.101 8.754 2.805 1.4456 2.2569 -0.5560 31506TIP3 H251093 1.228 8.689 2.753 0.1545 1.2274 -2.5654 31507TIP3 OH251094 6.656 11.195 2.636 -0.1378 0.7186 0.0309 31507TIP3 H151095 6.685 11.262 2.697 0.3043 0.8320 -0.2965 31507TIP3 H251096 6.725 11.129 2.638 -0.6235 0.2150 0.4359 31508TIP3 OH251097 8.759 7.577 3.494 0.4864 -0.0203 -0.1423 31508TIP3 H151098 8.795 7.663 3.516 0.2409 0.1609 -0.4339 31508TIP3 H251099 8.721 7.589 3.407 -0.4462 -0.1419 0.2308 31509TIP3 OH251100 9.751 7.269 4.653 0.5017 0.1068 0.2965 31509TIP3 H151101 9.779 7.339 4.711 -0.2029 0.4706 0.1996 31509TIP3 H251102 9.656 7.269 4.658 0.4528 -0.1977 -0.4535 31510TIP3 OH251103 2.214 3.345 12.091 0.0583 0.2421 0.0112 31510TIP3 H151104 2.144 3.367 12.029 -0.7381 1.1701 1.1939 31510TIP3 H251105 2.295 3.360 12.042 -0.5316 2.0990 -0.4642 31511TIP3 OH251106 3.335 6.798 1.752 0.6004 -0.7180 0.4458 31511TIP3 H151107 3.255 6.757 1.785 -0.7460 -0.0866 -1.7891 31511TIP3 H251108 3.314 6.892 1.749 -0.2188 -0.8191 -3.7950 31512TIP3 OH251109 7.388 0.269 10.523 -0.3799 0.3689 0.4307 31512TIP3 H151110 7.345 0.237 10.602 -0.0902 0.1281 0.4919 31512TIP3 H251111 7.435 0.192 10.489 -1.8546 -0.0005 -0.8943 31513TIP3 OH251112 4.188 6.745 1.149 0.1051 -0.1513 -0.2241 31513TIP3 H151113 4.277 6.765 1.178 1.2114 -2.7275 -1.5471 31513TIP3 H251114 4.147 6.704 1.226 0.7354 -0.7107 -0.1708 31514TIP3 OH251115 2.678 5.161 2.847 0.8806 -0.3829 -0.2889 31514TIP3 H151116 2.663 5.093 2.781 -0.5423 -0.4834 0.0926 31514TIP3 H251117 2.614 5.229 2.825 0.1492 -0.5656 1.1607 31515TIP3 OH251118 8.994 9.866 4.022 -0.8525 0.6088 0.1674 31515TIP3 H151119 8.980 9.827 3.936 -1.1877 1.0703 0.0134 31515TIP3 H251120 8.977 9.959 4.010 1.1742 1.0365 0.2404 31516TIP3 OH251121 1.158 10.614 12.600 -0.0837 0.0115 0.0538 31516TIP3 H151122 1.158 10.632 12.506 -0.3504 -1.4827 -0.2624 31516TIP3 H251123 1.247 10.634 12.629 0.4000 -0.8591 -0.8079 31517TIP3 OH251124 5.233 5.209 0.908 0.0187 0.5895 0.1675 31517TIP3 H151125 5.175 5.278 0.875 -0.1199 -1.3574 -4.3136 31517TIP3 H251126 5.175 5.137 0.933 0.3539 0.6472 1.1991 31518TIP3 OH251127 6.014 6.084 12.296 0.4467 0.6087 -0.4127 31518TIP3 H151128 5.954 6.009 12.294 -0.6728 1.5026 -1.6921 31518TIP3 H251129 6.082 6.062 12.232 0.4502 0.4317 -0.3494 31519TIP3 OH251130 6.940 2.167 4.586 0.8291 0.4578 0.1539 31519TIP3 H151131 6.857 2.126 4.610 0.7188 1.8461 2.4104 31519TIP3 H251132 6.915 2.236 4.524 0.3089 0.7216 0.6486 31520TIP3 OH251133 0.545 5.600 3.892 -0.1025 0.3487 0.1716 31520TIP3 H151134 0.600 5.584 3.969 -1.3147 -1.1924 0.7876 31520TIP3 H251135 0.568 5.530 3.831 -2.3056 -1.2553 1.0367 31521TIP3 OH251136 8.706 7.827 9.969 0.5243 -0.1376 0.4449 31521TIP3 H151137 8.640 7.764 9.939 0.5261 0.4902 -0.9449 31521TIP3 H251138 8.669 7.862 10.050 -2.3115 2.2263 -1.6408 31522TIP3 OH251139 5.438 11.650 0.861 -0.7975 0.5299 -0.2625 31522TIP3 H151140 5.455 11.601 0.942 0.0407 3.7361 1.7005 31522TIP3 H251141 5.373 11.598 0.815 -2.5146 -0.7804 3.2425 31523TIP3 OH251142 9.276 0.617 11.654 -0.9115 -0.2915 0.6201 31523TIP3 H151143 9.245 0.593 11.741 0.1519 2.2059 1.7965 31523TIP3 H251144 9.235 0.701 11.636 -0.6332 -0.4725 -1.0559 31524TIP3 OH251145 1.929 1.795 0.665 0.4553 0.1221 0.0022 31524TIP3 H151146 1.909 1.829 0.578 1.5355 -0.0040 -0.3015 31524TIP3 H251147 1.844 1.794 0.710 -0.0683 0.4416 -0.9515 31525TIP3 OH251148 0.005 3.577 0.790 0.3574 -0.4758 0.1424 31525TIP3 H151149 0.067 3.614 0.853 0.6946 -1.5721 0.4795 31525TIP3 H251150 -0.070 3.636 0.792 0.7863 0.0526 0.8352 31526TIP3 OH251151 0.789 6.715 12.181 0.1171 -0.0014 0.1929 31526TIP3 H151152 0.854 6.693 12.248 -1.3010 -0.3639 1.5125 31526TIP3 H251153 0.839 6.762 12.114 1.4344 1.3938 2.0113 31527TIP3 OH251154 3.314 9.195 12.542 -0.1897 0.4285 -0.1074 31527TIP3 H151155 3.247 9.172 12.477 0.2097 -0.3128 -0.2715 31527TIP3 H251156 3.390 9.223 12.490 0.2785 -0.5737 0.0143 31528TIP3 OH251157 0.759 1.889 11.124 0.1668 -0.3854 -0.1162 31528TIP3 H151158 0.847 1.884 11.088 0.1788 -0.1985 -0.1137 31528TIP3 H251159 0.746 1.805 11.168 1.1902 0.4169 1.8245 31529TIP3 OH251160 6.505 7.860 12.119 0.6925 -0.4141 -0.0454 31529TIP3 H151161 6.441 7.800 12.155 -1.3071 0.6597 -1.5876 31529TIP3 H251162 6.508 7.933 12.181 -1.0508 0.3883 -0.8291 31530TIP3 OH251163 0.533 4.907 11.490 0.2171 0.7066 0.3253 31530TIP3 H151164 0.520 4.823 11.533 -0.5495 0.7844 0.2593 31530TIP3 H251165 0.540 4.970 11.561 -1.3126 0.8720 0.3548 31531TIP3 OH251166 2.822 10.169 9.700 -0.2215 0.4473 -0.1117 31531TIP3 H151167 2.798 10.078 9.718 -1.5623 1.2656 2.8242 31531TIP3 H251168 2.751 10.202 9.644 0.8138 -0.5287 -2.0766 31532TIP3 OH251169 3.861 4.709 7.605 0.2549 -0.3408 0.5242 31532TIP3 H151170 3.941 4.748 7.640 0.0526 0.6181 -0.0465 31532TIP3 H251171 3.881 4.616 7.599 2.9735 0.2404 -3.6182 31533TIP3 OH251172 1.452 6.809 9.579 -0.1750 0.4597 -0.4187 31533TIP3 H151173 1.455 6.798 9.484 -0.7653 -0.9323 -0.2864 31533TIP3 H251174 1.431 6.902 9.591 1.1363 0.9579 -1.6181 31534TIP3 OH251175 8.288 10.038 2.188 -0.4563 -0.1661 0.2458 31534TIP3 H151176 8.265 10.125 2.221 -1.4010 -0.4841 0.4677 31534TIP3 H251177 8.293 10.049 2.093 1.5148 0.5821 0.3839 31535TIP3 OH251178 0.934 5.388 4.228 -0.1980 0.1497 -0.1076 31535TIP3 H151179 1.014 5.405 4.178 0.2733 -0.5612 0.3895 31535TIP3 H251180 0.954 5.311 4.280 -0.1432 1.6679 2.2791 31536TIP3 OH251181 11.719 4.150 9.958 -0.2852 0.4608 0.2250 31536TIP3 H151182 11.694 4.211 10.028 -2.5399 -0.7186 0.5217 31536TIP3 H251183 11.720 4.205 9.879 -0.8873 1.1792 0.6989 31537TIP3 OH251184 7.772 8.534 4.292 0.4543 -0.1222 -0.4820 31537TIP3 H151185 7.711 8.463 4.310 -0.0844 0.8350 1.7133 31537TIP3 H251186 7.857 8.491 4.284 0.1235 -1.0375 0.6899 31538TIP3 OH251187 9.216 3.646 1.448 -0.2833 0.4463 -0.0110 31538TIP3 H151188 9.144 3.706 1.470 -0.6703 -0.6376 1.9002 31538TIP3 H251189 9.183 3.594 1.375 -0.8136 1.0421 -0.2060 31539TIP3 OH251190 3.205 7.918 4.592 -0.1690 0.2301 -0.1136 31539TIP3 H151191 3.173 7.827 4.589 -1.1109 0.5081 0.8476 31539TIP3 H251192 3.179 7.949 4.679 -1.0610 1.8425 -0.9173 31540TIP3 OH251193 8.478 1.352 2.988 0.3808 0.6030 -0.2455 31540TIP3 H151194 8.573 1.367 2.989 1.3941 -3.5120 -3.3990 31540TIP3 H251195 8.466 1.274 3.042 -1.3796 1.4419 0.6367 31541TIP3 OH251196 9.856 0.364 3.242 0.0870 0.3735 0.8440 31541TIP3 H151197 9.887 0.292 3.297 -1.5882 -1.3288 -0.3168 31541TIP3 H251198 9.761 0.364 3.254 -0.2412 0.4699 -1.3738 31542TIP3 OH251199 3.882 10.698 10.104 0.2902 -0.2122 0.0349 31542TIP3 H151200 3.866 10.654 10.188 1.6164 0.0958 0.4703 31542TIP3 H251201 3.798 10.738 10.082 0.5702 2.0487 2.6239 31543TIP3 OH251202 9.224 7.167 11.881 -0.3171 -0.8284 0.7738 31543TIP3 H151203 9.281 7.152 11.806 -1.2201 -1.0187 0.1060 31543TIP3 H251204 9.177 7.085 11.893 0.3774 -1.0724 2.0664 31544TIP3 OH251205 7.274 1.656 2.367 -0.3507 0.0931 0.7159 31544TIP3 H151206 7.256 1.562 2.359 0.7495 -0.0486 -0.4769 31544TIP3 H251207 7.364 1.661 2.397 -0.4372 0.7767 0.8795 31545TIP3 OH251208 8.134 11.794 1.715 0.2887 0.4436 0.6384 31545TIP3 H151209 8.201 11.852 1.750 0.9466 0.2486 -0.2898 31545TIP3 H251210 8.161 11.776 1.625 -2.0586 1.9904 -0.4698 31546TIP3 OH251211 11.450 6.780 10.038 0.2949 -0.3343 -0.0897 31546TIP3 H151212 11.362 6.749 10.017 0.6497 -0.8726 -0.8352 31546TIP3 H251213 11.466 6.748 10.127 -0.3044 -0.1180 0.1052 31547TIP3 OH251214 7.326 4.866 8.752 0.5906 -0.2910 0.0616 31547TIP3 H151215 7.405 4.908 8.718 0.6872 -0.7302 -0.2653 31547TIP3 H251216 7.357 4.814 8.827 1.0197 -2.2423 -1.3936 31548TIP3 OH251217 1.359 6.263 4.484 -0.2900 -0.1905 -0.0624 31548TIP3 H151218 1.313 6.306 4.556 -2.1528 -1.3395 -0.5103 31548TIP3 H251219 1.433 6.219 4.526 0.4664 1.6714 0.6811 31549TIP3 OH251220 1.655 11.767 4.320 -0.6083 0.2013 0.4514 31549TIP3 H151221 1.696 11.853 4.310 -0.8327 0.1083 -1.6532 31549TIP3 H251222 1.694 11.731 4.400 1.7786 1.0193 -0.2616 31550TIP3 OH251223 7.894 0.326 0.160 -0.1450 0.0062 -0.5476 31550TIP3 H151224 7.798 0.326 0.168 -0.1578 0.9030 -0.6090 31550TIP3 H251225 7.915 0.236 0.136 -1.0307 -0.0620 -1.1546 31551TIP3 OH251226 5.283 4.502 2.196 0.4380 0.2896 0.4495 31551TIP3 H151227 5.225 4.574 2.219 0.9296 1.0548 -0.6193 31551TIP3 H251228 5.320 4.473 2.280 -0.2300 0.8795 0.9582 31552TIP3 OH251229 4.440 4.734 9.144 0.0997 -0.0700 -0.3973 31552TIP3 H151230 4.431 4.829 9.133 0.5807 -0.0886 -1.0281 31552TIP3 H251231 4.434 4.720 9.238 1.1072 0.7168 -0.1955 31553TIP3 OH251232 7.194 11.363 8.490 0.3921 -0.7497 0.0425 31553TIP3 H151233 7.241 11.299 8.437 2.4396 1.0889 -0.4796 31553TIP3 H251234 7.236 11.447 8.471 -0.1822 0.3255 2.9485 31554TIP3 OH251235 9.737 9.918 3.443 0.7430 -0.1117 0.0881 31554TIP3 H151236 9.686 9.997 3.460 1.2916 0.1609 0.5268 31554TIP3 H251237 9.682 9.865 3.386 -0.5395 -0.3443 1.4624 31555TIP3 OH251238 9.096 2.236 12.162 0.0937 -0.3225 -0.2878 31555TIP3 H151239 9.012 2.206 12.129 -0.6857 1.5390 -0.1589 31555TIP3 H251240 9.157 2.224 12.089 -0.8793 0.6716 -1.3053 31556TIP3 OH251241 11.097 5.031 11.413 0.2024 -0.5043 0.7814 31556TIP3 H151242 11.173 5.087 11.421 0.7051 -0.6006 -2.2430 31556TIP3 H251243 11.133 4.943 11.398 -0.4551 -0.4970 -1.0045 31557TIP3 OH251244 3.811 11.315 0.557 0.3486 0.2981 0.9011 31557TIP3 H151245 3.736 11.260 0.535 1.3942 -0.9975 0.4281 31557TIP3 H251246 3.772 11.399 0.584 -1.2142 -0.0012 -0.2513 31558TIP3 OH251247 0.887 10.857 9.720 0.6039 -0.0151 0.0684 31558TIP3 H151248 0.794 10.850 9.699 0.3199 0.8478 0.9569 31558TIP3 H251249 0.897 10.945 9.756 2.0380 0.4238 -1.2947 31559TIP3 OH251250 4.182 2.136 12.023 0.1094 -0.2447 -0.2266 31559TIP3 H151251 4.165 2.212 11.968 1.6524 -0.1978 -0.6898 31559TIP3 H251252 4.269 2.106 11.996 0.7981 -0.3982 2.0130 31560TIP3 OH251253 5.097 1.595 11.292 -0.0700 0.3522 -0.1266 31560TIP3 H151254 5.010 1.577 11.257 0.1600 -0.0194 -0.5229 31560TIP3 H251255 5.149 1.621 11.216 -0.0347 1.3560 0.2291 31561TIP3 OH251256 1.166 8.409 2.401 0.2098 0.7133 0.1839 31561TIP3 H151257 1.242 8.465 2.384 -1.1949 2.4573 -0.7954 31561TIP3 H251258 1.159 8.406 2.496 1.0354 1.2197 0.2693 31562TIP3 OH251259 2.790 11.153 3.184 0.0696 -0.4397 0.1684 31562TIP3 H151260 2.706 11.144 3.138 0.9408 0.3406 -1.7169 31562TIP3 H251261 2.855 11.125 3.119 1.3011 -0.5285 1.4098 31563TIP3 OH251262 7.457 5.692 11.331 0.6097 -0.0001 -0.1708 31563TIP3 H151263 7.374 5.703 11.376 0.0276 0.8353 -1.4028 31563TIP3 H251264 7.515 5.756 11.372 0.2517 0.3430 -0.1909 31564TIP3 OH251265 3.014 2.051 0.544 0.3623 0.1709 -0.7254 31564TIP3 H151266 3.014 2.136 0.500 -0.0395 0.7438 0.3699 31564TIP3 H251267 2.968 1.993 0.483 -0.3813 1.0018 -0.9765 31565TIP3 OH251268 7.675 2.116 2.495 -0.1941 -0.4670 -0.1458 31565TIP3 H151269 7.726 2.192 2.524 0.0011 -0.2730 -0.9728 31565TIP3 H251270 7.740 2.049 2.474 -0.3965 -2.0490 3.5132 31566TIP3 OH251271 7.948 11.220 12.346 0.2159 0.1168 -0.0087 31566TIP3 H151272 8.024 11.163 12.338 -0.3807 -0.6095 -0.5969 31566TIP3 H251273 7.885 11.169 12.396 0.0186 0.6279 0.2758 31567TIP3 OH251274 2.335 8.568 0.377 0.8258 0.3627 -0.1185 31567TIP3 H151275 2.425 8.572 0.409 0.0297 -1.1029 2.5719 31567TIP3 H251276 2.305 8.659 0.378 1.5779 0.6203 1.1877 31568TIP3 OH251277 11.446 10.168 12.984 -0.5050 0.6260 0.3472 31568TIP3 H151278 11.535 10.172 13.018 -0.4817 1.6010 0.1829 31568TIP3 H251279 11.422 10.075 12.991 1.6658 -0.3103 -2.6371 31569TIP3 OH251280 8.206 5.447 10.413 -0.5478 -0.0872 0.2216 31569TIP3 H151281 8.276 5.383 10.406 -1.3587 -1.0930 0.9285 31569TIP3 H251282 8.248 5.531 10.395 0.8485 -0.6456 0.7372 31570TIP3 OH251283 5.078 6.643 9.293 -0.8372 -0.1049 0.5793 31570TIP3 H151284 5.054 6.555 9.265 0.4612 -0.6076 0.9839 31570TIP3 H251285 5.138 6.630 9.366 -0.2889 1.1033 0.3733 31571TIP3 OH251286 7.239 3.315 3.791 -0.1122 -0.0194 -0.3127 31571TIP3 H151287 7.274 3.295 3.703 0.5420 -1.6222 0.2641 31571TIP3 H251288 7.144 3.318 3.778 -0.0686 -0.8917 -0.9822 31572TIP3 OH251289 2.160 7.457 8.208 -0.1061 0.5214 0.2964 31572TIP3 H151290 2.108 7.490 8.282 -1.6102 -0.7174 -0.1488 31572TIP3 H251291 2.234 7.413 8.250 0.0167 1.3548 0.9943 31573TIP3 OH251292 2.374 5.505 12.778 -0.2189 -0.1979 0.4846 31573TIP3 H151293 2.402 5.589 12.813 -1.4442 -0.5083 2.4311 31573TIP3 H251294 2.375 5.516 12.683 -0.5467 2.0675 0.6896 31574TIP3 OH251295 2.561 1.456 12.459 -0.0238 0.1397 0.1098 31574TIP3 H151296 2.608 1.410 12.390 -2.1461 -2.3449 0.1373 31574TIP3 H251297 2.626 1.469 12.528 1.8910 1.7935 -1.8505 31575TIP3 OH251298 0.860 2.514 10.332 0.9882 0.0298 0.5341 31575TIP3 H151299 0.921 2.477 10.396 -0.0836 -0.5616 1.2429 31575TIP3 H251300 0.791 2.552 10.385 -1.1558 -2.5391 -0.2129 31576TIP3 OH251301 7.824 4.473 12.531 -0.4148 -0.0473 -0.1538 31576TIP3 H151302 7.812 4.425 12.613 -0.7672 -1.4529 -1.0121 31576TIP3 H251303 7.780 4.420 12.465 -1.2786 1.7218 -1.0659 31577TIP3 OH251304 9.894 5.048 3.102 -0.0528 -0.2444 0.6342 31577TIP3 H151305 9.834 4.987 3.059 -0.6380 0.7251 0.0366 31577TIP3 H251306 9.966 5.059 3.040 0.1272 -0.4522 0.8081 31578TIP3 OH251307 8.130 3.126 10.578 0.1304 0.0883 -0.0126 31578TIP3 H151308 8.110 3.178 10.500 0.6628 -1.1505 -1.0159 31578TIP3 H251309 8.216 3.088 10.561 -0.2128 -1.0810 0.6794 31579TIP3 OH251310 1.019 2.214 0.179 -0.0225 -0.1308 -0.1585 31579TIP3 H151311 1.083 2.163 0.131 1.2546 0.3233 0.9891 31579TIP3 H251312 0.942 2.157 0.185 -0.3031 -0.1399 -2.7999 31580TIP3 OH251313 3.324 10.374 9.233 0.0356 -0.0801 0.1553 31580TIP3 H151314 3.401 10.359 9.288 -0.1919 -2.2897 -0.0224 31580TIP3 H251315 3.340 10.320 9.155 -0.9254 0.7940 -0.6818 31581TIP3 OH251316 10.133 2.069 9.243 0.6026 -0.2576 -0.1704 31581TIP3 H151317 10.182 2.085 9.323 -1.0192 -0.6491 0.9560 31581TIP3 H251318 10.167 1.985 9.211 2.0104 0.4224 -0.5104 31582TIP3 OH251319 8.977 1.342 4.378 0.0241 0.3311 -0.0425 31582TIP3 H151320 8.957 1.272 4.441 -0.8490 -0.3358 -1.0306 31582TIP3 H251321 8.905 1.404 4.387 0.4042 0.7324 0.2913 31583TIP3 OH251322 4.948 9.411 10.747 -0.3726 -0.3340 -0.1174 31583TIP3 H151323 4.879 9.458 10.794 0.7870 1.1089 0.2621 31583TIP3 H251324 4.973 9.340 10.806 -1.7486 -1.1015 -0.4225 31584TIP3 OH251325 9.760 4.899 4.676 -0.1505 0.3783 0.1080 31584TIP3 H151326 9.688 4.855 4.631 -0.6876 1.5193 -0.1802 31584TIP3 H251327 9.732 4.990 4.685 0.1718 0.3209 2.3057 31585TIP3 OH251328 9.329 9.648 8.748 -0.8274 -0.2206 -0.2827 31585TIP3 H151329 9.321 9.587 8.821 -1.2484 -0.0737 -0.2010 31585TIP3 H251330 9.283 9.606 8.676 0.5554 -0.8780 -0.8093 31586TIP3 OH251331 9.837 4.002 3.828 0.1199 -0.4018 -0.1464 31586TIP3 H151332 9.918 4.027 3.783 -0.5483 -0.0890 -1.2483 31586TIP3 H251333 9.791 4.085 3.842 -0.5720 -0.6754 -0.6972 31587TIP3 OH251334 5.051 4.895 8.594 0.4242 0.3781 0.2984 31587TIP3 H151335 5.043 4.974 8.647 0.3386 0.1088 0.6904 31587TIP3 H251336 5.133 4.905 8.547 -0.0191 1.1110 -0.3368 31588TIP3 OH251337 9.813 9.497 2.977 0.1726 0.2750 0.3423 31588TIP3 H151338 9.844 9.533 3.059 1.0753 1.1838 -0.3800 31588TIP3 H251339 9.868 9.537 2.910 -0.7183 -0.2387 -0.7359 31589TIP3 OH251340 7.749 8.204 1.447 -0.4989 -0.3579 0.3229 31589TIP3 H151341 7.699 8.173 1.371 0.2780 -1.2751 0.1722 31589TIP3 H251342 7.714 8.154 1.520 -0.1642 -0.6227 0.3035 31590TIP3 OH251343 10.815 4.737 2.792 -0.3850 0.3427 -0.2207 31590TIP3 H151344 10.777 4.743 2.704 -0.0868 -0.4063 -0.4068 31590TIP3 H251345 10.784 4.652 2.826 0.1094 0.2887 0.1074 31591TIP3 OH251346 11.887 2.268 0.999 -0.2011 -0.6143 -0.1374 31591TIP3 H151347 11.839 2.194 1.037 0.2753 0.1378 2.1027 31591TIP3 H251348 11.874 2.339 1.062 1.7353 0.3579 -0.7625 31592TIP3 OH251349 9.039 11.501 1.049 -0.1891 0.1402 -0.0503 31592TIP3 H151350 9.029 11.500 0.954 0.2311 -0.6787 -0.0929 31592TIP3 H251351 8.967 11.446 1.081 -0.3949 0.5034 0.1154 31593TIP3 OH251352 8.985 3.368 10.371 0.8224 -0.4731 0.0423 31593TIP3 H151353 8.934 3.422 10.310 0.2533 -0.2799 0.6802 31593TIP3 H251354 8.986 3.418 10.452 -1.6986 -2.4014 1.4006 31594TIP3 OH251355 11.495 10.712 12.713 -0.1440 0.2343 -0.4491 31594TIP3 H151356 11.491 10.617 12.711 -1.0439 0.2576 -3.4955 31594TIP3 H251357 11.563 10.735 12.649 -0.5092 1.6754 -0.3610 31595TIP3 OH251358 10.844 10.121 11.278 -0.8003 -0.0339 -0.0493 31595TIP3 H151359 10.907 10.054 11.303 -0.9347 0.8246 3.0478 31595TIP3 H251360 10.891 10.176 11.215 0.9425 -0.4198 0.8461 31596TIP3 OH251361 0.710 4.398 3.718 1.0653 -0.4299 0.8462 31596TIP3 H151362 0.705 4.492 3.732 -1.4947 -0.6221 1.8030 31596TIP3 H251363 0.641 4.362 3.773 2.0776 -2.9129 0.6428 31597TIP3 OH251364 4.268 0.824 10.121 0.1418 0.0316 -0.1263 31597TIP3 H151365 4.279 0.817 10.216 -0.2676 -1.3163 -0.1555 31597TIP3 H251366 4.279 0.734 10.089 -0.0782 0.4118 -1.3150 31598TIP3 OH251367 1.741 2.813 10.344 0.4699 0.1227 -0.1576 31598TIP3 H151368 1.664 2.831 10.290 -0.2819 -0.0798 0.8231 31598TIP3 H251369 1.802 2.770 10.284 -0.7669 -1.1297 -0.5907 31599TIP3 OH251370 7.492 8.118 2.562 0.1616 -1.2803 0.7234 31599TIP3 H151371 7.470 8.208 2.584 -0.4700 -1.1217 -0.4900 31599TIP3 H251372 7.588 8.115 2.569 0.2115 -0.4424 0.5279 31600TIP3 OH251373 2.760 1.695 10.620 0.9579 -0.2998 0.0269 31600TIP3 H151374 2.730 1.721 10.532 0.7991 -1.8237 -0.3916 31600TIP3 H251375 2.774 1.778 10.665 -0.1913 0.5069 -1.0228 31601TIP3 OH251376 4.745 9.426 2.955 -0.1903 -0.6797 -0.2830 31601TIP3 H151377 4.786 9.512 2.958 -1.5230 0.2447 -3.8402 31601TIP3 H251378 4.667 9.435 3.010 0.4361 -0.1200 0.5424 31602TIP3 OH251379 10.120 6.931 11.977 0.0773 0.0625 0.2686 31602TIP3 H151380 10.167 7.009 11.949 1.0854 -0.4431 0.4891 31602TIP3 H251381 10.046 6.924 11.917 0.3915 0.7743 -0.2119 31603TIP3 OH251382 11.716 7.681 2.225 0.1920 0.3472 0.1926 31603TIP3 H151383 11.705 7.653 2.134 -2.3163 -1.3678 0.9078 31603TIP3 H251384 11.634 7.726 2.246 0.9243 1.1382 1.4913 31604TIP3 OH251385 3.849 0.726 0.642 -0.4529 -0.3497 0.1032 31604TIP3 H151386 3.782 0.676 0.594 0.6815 -0.9189 -0.9474 31604TIP3 H251387 3.848 0.687 0.730 0.1258 -2.0042 -0.5781 31605TIP3 OH251388 2.665 4.055 2.618 -0.1609 0.6380 0.0907 31605TIP3 H151389 2.742 4.100 2.583 -0.3175 1.5787 0.9022 31605TIP3 H251390 2.678 4.057 2.713 -1.2626 0.9752 0.2482 31606TIP3 OH251391 5.042 11.619 4.902 -0.0017 -0.3196 -0.2173 31606TIP3 H151392 4.948 11.626 4.885 0.1321 0.1567 -0.7848 31606TIP3 H251393 5.047 11.582 4.990 -0.7093 -1.1188 -0.5010 31607TIP3 OH251394 8.552 4.123 2.586 -0.0351 -0.0132 0.0071 31607TIP3 H151395 8.471 4.130 2.637 0.7777 0.2614 1.3183 31607TIP3 H251396 8.527 4.148 2.497 -1.4560 -0.2797 0.3098 31608TIP3 OH251397 0.719 4.007 9.980 0.1462 0.0208 -0.0106 31608TIP3 H151398 0.783 3.939 9.960 -0.4660 -0.5782 0.0395 31608TIP3 H251399 0.772 4.085 9.998 0.9916 -0.9622 2.1520 31609TIP3 OH251400 7.508 9.308 0.014 -0.3491 0.0558 0.2979 31609TIP3 H151401 7.413 9.304 0.003 -0.2388 -0.5657 -0.5065 31609TIP3 H251402 7.528 9.402 0.014 -0.8992 0.1806 -0.1210 31610TIP3 OH251403 6.466 1.916 10.187 -0.0261 -0.0146 0.3470 31610TIP3 H151404 6.515 1.998 10.180 0.0503 -0.1019 -0.2037 31610TIP3 H251405 6.416 1.911 10.105 -1.6500 0.5031 1.2543 31611TIP3 OH251406 0.912 2.091 1.839 0.2078 -0.1859 0.1875 31611TIP3 H151407 0.896 2.070 1.747 -0.2217 1.8329 -0.2504 31611TIP3 H251408 0.952 2.178 1.837 -1.1999 0.5675 1.9678 31612TIP3 OH251409 11.420 2.812 11.348 0.1225 -0.1985 -0.3076 31612TIP3 H151410 11.435 2.743 11.412 0.7199 -0.4742 -0.7320 31612TIP3 H251411 11.505 2.856 11.340 -0.3665 0.8938 0.3069 31613TIP3 OH251412 9.941 9.503 0.936 -0.1596 -0.3430 -0.1743 31613TIP3 H151413 9.861 9.490 0.885 -0.4542 2.1392 -0.4277 31613TIP3 H251414 9.915 9.485 1.026 -0.5366 -1.2490 -0.4477 31614TIP3 OH251415 6.025 9.147 11.409 0.0276 0.4386 0.0809 31614TIP3 H151416 6.103 9.092 11.408 -0.4276 -0.2647 1.0677 31614TIP3 H251417 5.962 9.100 11.355 0.5226 1.4173 -1.4068 31615TIP3 OH251418 2.415 5.694 12.096 -0.0637 -0.1248 -0.1875 31615TIP3 H151419 2.363 5.643 12.034 1.1977 1.7276 -2.9785 31615TIP3 H251420 2.350 5.741 12.149 -1.1892 -2.5891 0.7488 31616TIP3 OH251421 0.879 6.268 3.500 -0.9733 0.2002 -0.0871 31616TIP3 H151422 0.807 6.281 3.438 -0.2724 0.9438 -0.7623 31616TIP3 H251423 0.955 6.248 3.444 -0.8699 -1.7156 0.6562 31617TIP3 OH251424 7.727 6.578 11.926 0.2759 -0.5349 0.6564 31617TIP3 H151425 7.801 6.528 11.893 -0.6420 -1.8649 0.5307 31617TIP3 H251426 7.655 6.556 11.866 -0.7611 -0.9699 2.0182 31618TIP3 OH251427 4.517 0.482 7.622 0.1550 -0.0432 0.3264 31618TIP3 H151428 4.445 0.544 7.611 -0.0108 -0.6687 -3.3759 31618TIP3 H251429 4.475 0.396 7.617 0.9265 -0.4294 0.4271 31619TIP3 OH251430 4.145 7.187 1.886 -0.3169 -0.6436 0.2971 31619TIP3 H151431 4.184 7.121 1.828 -0.1521 -0.3371 0.0552 31619TIP3 H251432 4.191 7.176 1.969 0.6003 0.0059 -0.1129 31620TIP3 OH251433 9.109 7.842 1.042 -0.1550 -0.2410 0.5736 31620TIP3 H151434 9.149 7.898 1.108 -1.8096 -1.2733 2.5646 31620TIP3 H251435 9.091 7.901 0.968 -0.4100 1.5204 1.9671 31621TIP3 OH251436 9.608 8.870 10.831 -0.3814 -0.5126 0.8382 31621TIP3 H151437 9.691 8.852 10.787 -1.2094 -2.0471 -0.2107 31621TIP3 H251438 9.632 8.890 10.921 1.0586 -2.3662 0.9256 31622TIP3 OH251439 3.780 8.362 0.710 0.2394 0.8550 -0.8631 31622TIP3 H151440 3.687 8.363 0.732 0.2219 0.0493 -0.8741 31622TIP3 H251441 3.800 8.452 0.688 -0.8778 0.7829 -2.2959 31623TIP3 OH251442 7.112 2.929 0.808 -0.7270 0.2237 0.3151 31623TIP3 H151443 7.040 2.952 0.868 -0.5194 2.0430 -0.0565 31623TIP3 H251444 7.087 2.970 0.725 0.2327 -0.0276 -0.1052 31624TIP3 OH251445 4.024 3.953 4.098 -0.3470 -0.1265 -0.0647 31624TIP3 H151446 4.012 3.966 4.004 0.0363 -1.8369 -0.3938 31624TIP3 H251447 4.119 3.946 4.109 -0.2655 1.6967 0.7279 31625TIP3 OH251448 3.150 6.822 9.858 0.1849 -0.3228 -0.1167 31625TIP3 H151449 3.191 6.778 9.784 -2.2786 0.2848 -1.9640 31625TIP3 H251450 3.099 6.754 9.902 -1.3031 0.0153 -1.2458 31626TIP3 OH251451 7.760 2.679 8.966 -0.0280 -0.2245 -0.3007 31626TIP3 H151452 7.719 2.760 8.934 1.8199 0.3181 -1.3944 31626TIP3 H251453 7.763 2.622 8.889 0.9371 -0.3855 -0.1444 31627TIP3 OH251454 9.423 4.201 10.458 0.1927 0.2489 -0.0047 31627TIP3 H151455 9.515 4.213 10.482 0.6288 -0.6792 -1.1189 31627TIP3 H251456 9.402 4.113 10.490 0.1559 -0.1349 -1.0190 31628TIP3 OH251457 5.320 3.168 2.717 -0.0184 -0.3471 -0.2862 31628TIP3 H151458 5.318 3.117 2.797 1.3792 2.9099 2.0425 31628TIP3 H251459 5.229 3.190 2.700 -0.4267 -1.8934 -0.2373 31629TIP3 OH251460 2.366 1.232 9.326 0.3554 -0.3436 0.0081 31629TIP3 H151461 2.396 1.142 9.313 -0.3278 -0.6782 0.6952 31629TIP3 H251462 2.364 1.243 9.421 0.3271 0.3640 -0.0687 31630TIP3 OH251463 9.114 6.038 2.210 0.0007 0.4168 -0.1682 31630TIP3 H151464 9.030 6.084 2.217 0.8162 1.7072 2.0760 31630TIP3 H251465 9.180 6.106 2.219 1.3020 -0.7924 -0.2159 31631TIP3 OH251466 6.036 4.754 0.530 0.0552 -0.1126 0.1275 31631TIP3 H151467 6.059 4.814 0.601 -1.9911 0.3761 0.4520 31631TIP3 H251468 5.991 4.681 0.574 -1.7670 0.4771 -0.6738 31632TIP3 OH251469 7.568 0.875 10.387 -0.6316 -0.3351 0.4359 31632TIP3 H151470 7.541 0.940 10.322 1.1600 0.2727 0.2305 31632TIP3 H251471 7.664 0.877 10.384 -0.4833 -0.3038 3.1040 31633TIP3 OH251472 6.211 7.933 10.900 -0.3178 0.2432 -0.0031 31633TIP3 H151473 6.241 7.866 10.839 0.9834 1.6827 -1.0363 31633TIP3 H251474 6.292 7.965 10.941 -0.8645 1.4505 0.1612 31634TIP3 OH251475 0.186 2.101 11.498 0.3823 0.3011 0.2454 31634TIP3 H151476 0.218 2.163 11.433 -1.9732 0.5776 -0.7568 31634TIP3 H251477 0.092 2.098 11.484 0.1576 -1.9137 1.6995 31635TIP3 OH251478 9.943 11.031 2.563 -0.2366 0.3958 -1.2191 31635TIP3 H151479 9.908 10.942 2.552 0.0022 0.0676 0.4816 31635TIP3 H251480 9.881 11.087 2.516 -1.8791 -0.4017 -0.0854 31636TIP3 OH251481 3.821 5.685 9.135 0.6463 0.6460 0.1502 31636TIP3 H151482 3.792 5.597 9.160 -0.3360 1.2510 1.2765 31636TIP3 H251483 3.914 5.675 9.117 0.4857 -0.6856 -0.0816 31637TIP3 OH251484 7.706 7.820 12.451 -0.0786 0.3698 -0.0838 31637TIP3 H151485 7.695 7.727 12.472 1.1635 0.1898 -0.1024 31637TIP3 H251486 7.737 7.821 12.360 0.8069 0.7225 0.2034 31638TIP3 OH251487 1.402 7.629 3.636 0.4147 -0.2326 -0.1890 31638TIP3 H151488 1.363 7.553 3.680 0.0281 -0.8382 -1.5327 31638TIP3 H251489 1.444 7.678 3.707 -2.2449 0.1365 1.2551 31639TIP3 OH251490 4.610 2.982 3.411 -0.0707 0.2022 0.0639 31639TIP3 H151491 4.538 2.935 3.369 -1.4745 1.7189 0.6379 31639TIP3 H251492 4.671 3.001 3.340 -1.0662 0.3226 -0.7817 31640TIP3 OH251493 10.205 7.911 8.514 -0.3223 0.5948 1.0956 31640TIP3 H151494 10.232 7.873 8.430 -2.8371 -1.0237 0.9147 31640TIP3 H251495 10.156 7.990 8.490 -2.2871 -0.6298 0.8491 31641TIP3 OH251496 7.725 7.614 2.761 -0.2317 -0.6598 0.4209 31641TIP3 H151497 7.681 7.579 2.839 1.5473 -0.3451 1.6451 31641TIP3 H251498 7.702 7.707 2.761 0.6667 -0.4142 1.2794 31642TIP3 OH251499 10.679 10.575 4.056 0.5422 -0.1454 -0.1334 31642TIP3 H151500 10.610 10.633 4.087 0.3900 -1.4460 2.1473 31642TIP3 H251501 10.636 10.489 4.049 1.5058 -0.6165 -0.3842 31643TIP3 OH251502 5.935 9.104 10.380 -0.4012 -0.0737 0.4276 31643TIP3 H151503 5.970 9.042 10.444 -2.0772 0.6607 2.1661 31643TIP3 H251504 6.005 9.169 10.369 0.9245 -1.6104 -0.5507 31644TIP3 OH251505 3.022 10.190 1.448 -0.2251 -0.0652 -0.2184 31644TIP3 H151506 3.010 10.271 1.498 -1.4602 -0.1265 -0.4015 31644TIP3 H251507 3.072 10.217 1.371 -0.7104 0.5389 -0.3272 31645TIP3 OH251508 8.035 4.029 3.033 -0.3849 0.4619 0.4237 31645TIP3 H151509 7.946 3.994 3.035 -0.8619 1.6780 1.3033 31645TIP3 H251510 8.062 4.021 2.941 0.0991 -3.4997 0.7283 31646TIP3 OH251511 3.389 9.753 8.852 -0.1623 0.3395 -0.2347 31646TIP3 H151512 3.392 9.848 8.862 -0.7649 0.4123 -0.6719 31646TIP3 H251513 3.476 9.729 8.820 0.0983 0.7015 0.1977 31647TIP3 OH251514 5.645 2.635 12.712 0.0182 0.1264 0.2640 31647TIP3 H151515 5.632 2.596 12.625 -0.1042 -2.1838 1.2457 31647TIP3 H251516 5.557 2.639 12.749 0.2367 -0.2976 0.8373 31648TIP3 OH251517 10.078 10.643 10.093 0.3297 -0.3820 0.6256 31648TIP3 H151518 9.999 10.603 10.128 0.1037 -1.1927 -0.7529 31648TIP3 H251519 10.085 10.609 10.004 2.5695 -0.7938 0.9171 31649TIP3 OH251520 8.403 0.374 9.121 0.0414 -0.0225 0.5488 31649TIP3 H151521 8.404 0.357 9.216 1.0307 -1.2448 0.3474 31649TIP3 H251522 8.336 0.313 9.088 -0.2208 0.3229 0.4428 31650TIP3 OH251523 7.240 6.639 8.575 -0.8675 -0.4664 -0.4047 31650TIP3 H151524 7.308 6.602 8.518 0.0112 -0.0709 0.3526 31650TIP3 H251525 7.195 6.704 8.521 -0.2709 -0.3356 -0.7479 31651TIP3 OH251526 1.532 10.143 1.357 0.3242 0.3940 -0.4162 31651TIP3 H151527 1.562 10.133 1.447 0.8522 -1.0714 -0.7219 31651TIP3 H251528 1.451 10.195 1.364 0.9748 1.2896 0.7646 31652TIP3 OH251529 5.889 7.895 7.854 0.3544 0.5720 0.0382 31652TIP3 H151530 5.828 7.939 7.794 -0.4676 0.9521 1.1240 31652TIP3 H251531 5.949 7.965 7.882 1.5803 0.1292 -1.3041 31653TIP3 OH251532 0.309 4.127 0.053 -0.2309 -0.5412 -0.3929 31653TIP3 H151533 0.284 4.110 0.144 0.2135 0.1098 -0.1418 31653TIP3 H251534 0.253 4.068 0.002 -0.2595 -1.1493 0.3157 31654TIP3 OH251535 2.787 3.564 10.965 0.2439 -0.2234 -0.2472 31654TIP3 H151536 2.758 3.490 10.911 -0.4147 0.5707 -1.0220 31654TIP3 H251537 2.801 3.527 11.052 -0.5329 -1.1619 -0.5059 31655TIP3 OH251538 9.834 2.149 11.338 0.4226 -1.3157 0.7180 31655TIP3 H151539 9.740 2.163 11.338 0.3590 -1.7432 0.4559 31655TIP3 H251540 9.859 2.148 11.431 0.4324 0.5270 0.7751 31656TIP3 OH251541 1.303 9.406 12.840 0.0290 0.6389 0.0499 31656TIP3 H151542 1.255 9.449 12.769 -0.5983 -1.2441 -0.7189 31656TIP3 H251543 1.395 9.423 12.820 -0.0513 -0.9978 -2.0494 31657TIP3 OH251544 10.226 9.641 11.245 -0.0212 0.0106 0.0543 31657TIP3 H151545 10.142 9.673 11.278 0.3031 -0.4232 1.3581 31657TIP3 H251546 10.218 9.545 11.250 -0.2034 -0.1133 -1.8138 31658TIP3 OH251547 8.714 2.115 3.918 0.3679 -0.1151 0.7324 31658TIP3 H151548 8.781 2.148 3.977 -0.7805 -1.2027 2.7444 31658TIP3 H251549 8.746 2.028 3.893 0.0144 -0.3845 1.2045 31659TIP3 OH251550 5.641 4.751 12.955 -0.5592 -0.3006 0.2277 31659TIP3 H151551 5.588 4.830 12.967 -0.6872 -0.2142 -0.8415 31659TIP3 H251552 5.581 4.679 12.976 -0.2867 -0.1225 1.7546 31660TIP3 OH251553 7.141 2.748 10.180 -0.4118 -0.1921 0.1065 31660TIP3 H151554 7.165 2.838 10.203 -0.9448 0.3442 -1.3135 31660TIP3 H251555 7.221 2.710 10.144 -0.2087 -0.2650 0.6268 31661TIP3 OH251556 8.044 8.315 10.925 0.3272 0.1869 0.1596 31661TIP3 H151557 8.023 8.232 10.968 1.1242 -0.0675 0.0799 31661TIP3 H251558 8.039 8.295 10.831 -2.2700 0.9548 0.0480 31662TIP3 OH251559 1.246 0.369 11.828 -0.1448 -0.0303 0.7155 31662TIP3 H151560 1.280 0.459 11.838 -0.5282 0.0249 1.6265 31662TIP3 H251561 1.169 0.366 11.885 -0.8905 -0.5654 -0.2906 31663TIP3 OH251562 4.483 11.542 1.489 -0.0937 0.1759 0.2745 31663TIP3 H151563 4.412 11.606 1.483 0.9422 1.2774 -0.8280 31663TIP3 H251564 4.474 11.489 1.410 -0.7517 -0.8879 1.0282 31664TIP3 OH251565 1.869 11.201 3.479 -0.4138 -0.0355 -0.1572 31664TIP3 H151566 1.893 11.231 3.391 -1.7576 -2.6377 -1.5406 31664TIP3 H251567 1.774 11.189 3.474 -0.4708 -0.4663 1.5743 31665TIP3 OH251568 6.906 6.647 1.200 -0.1697 0.6356 0.0932 31665TIP3 H151569 6.845 6.574 1.211 -1.8329 2.0532 0.6649 31665TIP3 H251570 6.927 6.647 1.107 2.7300 -2.7175 0.5631 31666TIP3 OH251571 4.936 5.817 3.665 -0.0860 -0.0141 0.2135 31666TIP3 H151572 4.948 5.722 3.659 -0.2385 -0.1302 1.4953 31666TIP3 H251573 5.001 5.846 3.729 1.6289 1.1356 -1.9241 31667TIP3 OH251574 9.765 6.651 2.411 0.4766 -0.0120 -0.0451 31667TIP3 H151575 9.746 6.744 2.397 -3.1625 -0.4467 1.0185 31667TIP3 H251576 9.716 6.607 2.341 -0.4103 -1.1953 1.2659 31668TIP3 OH251577 5.336 7.197 0.056 0.4924 0.0793 -0.4189 31668TIP3 H151578 5.380 7.208 0.140 -1.1408 0.0144 0.4982 31668TIP3 H251579 5.300 7.283 0.036 -1.0730 -0.3942 0.1447 31669TIP3 OH251580 10.264 4.387 8.219 -0.1488 0.3594 -0.2428 31669TIP3 H151581 10.352 4.349 8.225 -0.4198 -0.1296 0.8818 31669TIP3 H251582 10.271 4.471 8.263 0.4930 1.7963 -2.8758 31670TIP3 OH251583 11.274 1.635 11.951 0.0101 0.0610 0.1896 31670TIP3 H151584 11.197 1.601 11.906 0.6097 -0.6992 -0.2934 31670TIP3 H251585 11.247 1.720 11.985 -0.8213 0.1250 -0.5949 31671TIP3 OH251586 9.923 7.435 0.076 0.8997 0.3205 -0.6131 31671TIP3 H151587 10.001 7.441 0.132 -0.1206 1.2473 0.7783 31671TIP3 H251588 9.924 7.345 0.043 2.3278 0.1928 -0.2987 31672TIP3 OH251589 0.337 7.536 10.213 0.1312 -0.1571 -0.1899 31672TIP3 H151590 0.323 7.451 10.171 0.3189 0.5241 -1.6853 31672TIP3 H251591 0.287 7.531 10.294 0.6871 -1.9399 0.0929 31673TIP3 OH251592 9.217 8.607 10.761 -0.0829 0.3576 0.0876 31673TIP3 H151593 9.242 8.687 10.807 -1.6509 0.2411 1.2295 31673TIP3 H251594 9.188 8.637 10.675 -3.0962 1.4422 1.3324 31674TIP3 OH251595 5.907 10.711 11.616 0.7343 -0.4076 0.0389 31674TIP3 H151596 5.913 10.758 11.699 0.1486 -0.9590 0.3982 31674TIP3 H251597 5.826 10.743 11.577 0.7114 -0.5795 -0.0530 31675TIP3 OH251598 9.475 3.266 2.228 -0.0714 -0.2478 0.1269 31675TIP3 H151599 9.531 3.222 2.163 -0.6162 0.3197 -0.7352 31675TIP3 H251600 9.386 3.256 2.194 -0.2611 0.9809 0.2394 31676TIP3 OH251601 6.546 5.195 11.784 0.3175 0.1680 0.3791 31676TIP3 H151602 6.591 5.149 11.713 -2.4470 -1.6855 -0.3339 31676TIP3 H251603 6.558 5.137 11.860 -0.9825 -0.4677 0.1221 31677TIP3 OH251604 1.781 3.994 0.434 -0.2370 0.6579 0.1940 31677TIP3 H151605 1.704 3.943 0.410 0.2811 0.3287 -0.8288 31677TIP3 H251606 1.760 4.084 0.410 -0.4364 0.6285 0.2594 31678TIP3 OH251607 0.311 0.072 0.276 -0.0381 0.2794 -0.0699 31678TIP3 H151608 0.311 0.130 0.199 -1.8316 -1.0247 -1.1249 31678TIP3 H251609 0.286 -0.013 0.241 0.8641 -0.7686 1.7197 31679TIP3 OH251610 10.492 6.452 3.717 -0.4422 -0.6880 0.0190 31679TIP3 H151611 10.403 6.424 3.695 -0.7774 -0.5421 1.1773 31679TIP3 H251612 10.548 6.384 3.678 -0.9795 -0.2962 -1.5235 31680TIP3 OH251613 0.757 10.477 1.504 0.0215 0.3126 -0.3548 31680TIP3 H151614 0.799 10.393 1.522 0.0055 0.2153 -0.7628 31680TIP3 H251615 0.807 10.514 1.432 0.2005 0.7828 0.0035 31681TIP3 OH251616 11.178 2.922 10.277 0.0528 0.6741 -0.3498 31681TIP3 H151617 11.130 2.950 10.199 0.0078 -0.5680 -0.7880 31681TIP3 H251618 11.126 2.955 10.350 -0.6450 0.6552 -0.8334 31682TIP3 OH251619 0.298 3.120 12.542 -0.3419 -0.0555 -0.0649 31682TIP3 H151620 0.377 3.141 12.593 0.2738 1.0459 -1.3948 31682TIP3 H251621 0.271 3.204 12.504 -1.7775 -0.5390 -0.1699 31683TIP3 OH251622 7.816 9.439 11.706 0.1921 -0.5080 0.2486 31683TIP3 H151623 7.727 9.418 11.733 -0.8054 3.7727 0.9564 31683TIP3 H251624 7.813 9.440 11.611 -1.2605 1.8524 0.2492 31684TIP3 OH251625 6.320 8.852 11.132 0.3204 0.2598 0.6645 31684TIP3 H151626 6.385 8.782 11.135 2.7073 2.2851 -0.0255 31684TIP3 H251627 6.293 8.857 11.040 0.1873 0.2878 0.7039 31685TIP3 OH251628 1.537 11.635 12.585 0.6458 0.0658 0.1062 31685TIP3 H151629 1.627 11.641 12.618 -0.0612 0.7637 2.0141 31685TIP3 H251630 1.530 11.708 12.523 1.5444 -0.3513 -0.5200 31686TIP3 OH251631 2.714 0.803 11.773 -0.3877 -0.1135 0.3965 31686TIP3 H151632 2.776 0.848 11.715 -1.2896 0.7320 0.0581 31686TIP3 H251633 2.757 0.805 11.858 0.4862 -0.4202 -0.0177 31687TIP3 OH251634 11.174 3.861 10.811 0.5010 -0.0881 -0.3829 31687TIP3 H151635 11.125 3.890 10.734 0.0227 -0.0333 -0.0575 31687TIP3 H251636 11.247 3.809 10.774 0.2136 -0.1587 -0.8657 31688TIP3 OH251637 5.263 10.772 12.087 0.4847 -0.1462 -0.6823 31688TIP3 H151638 5.337 10.827 12.114 1.0814 -1.5463 0.6895 31688TIP3 H251639 5.211 10.760 12.167 -1.0362 0.4882 -1.5362 31689TIP3 OH251640 4.810 5.435 10.166 0.2473 0.3350 -0.6805 31689TIP3 H151641 4.810 5.390 10.082 -0.2761 -0.4297 -0.2868 31689TIP3 H251642 4.791 5.526 10.145 2.3776 0.6138 -1.6004 31690TIP3 OH251643 8.376 10.840 1.948 -0.1236 -0.2816 -0.0949 31690TIP3 H151644 8.288 10.842 1.986 -0.1589 1.4659 -0.1809 31690TIP3 H251645 8.367 10.785 1.869 -1.0995 -0.2247 -0.0304 31691TIP3 OH251646 10.395 10.373 2.641 1.0838 0.3172 -0.2568 31691TIP3 H151647 10.425 10.392 2.552 0.5210 -1.6234 -0.9224 31691TIP3 H251648 10.380 10.278 2.641 0.7658 0.3233 1.8276 31692TIP3 OH251649 2.981 3.021 8.586 -0.0241 0.0409 0.2862 31692TIP3 H151650 2.911 3.024 8.651 -1.9098 -0.9351 -1.5676 31692TIP3 H251651 3.054 2.979 8.631 -1.1470 -0.3137 1.8448 31693TIP3 OH251652 7.988 7.744 1.918 -0.1535 0.3238 -0.7345 31693TIP3 H151653 7.990 7.650 1.939 0.1181 0.8021 1.6871 31693TIP3 H251654 8.064 7.757 1.861 -0.1561 -0.9085 -1.0571 31694TIP3 OH251655 2.183 1.355 0.085 0.2625 0.4627 0.0138 31694TIP3 H151656 2.232 1.297 0.143 0.8757 -0.2302 -1.1749 31694TIP3 H251657 2.148 1.422 0.143 3.4459 1.5941 0.8476 31695TIP3 OH251658 10.872 3.330 8.711 0.0159 0.4952 -0.3983 31695TIP3 H151659 10.896 3.422 8.703 1.1072 0.3012 0.4297 31695TIP3 H251660 10.831 3.309 8.627 -0.8197 1.8770 -0.3720 31696TIP3 OH251661 2.226 10.671 2.976 0.1092 -0.3404 -0.3561 31696TIP3 H151662 2.164 10.737 2.946 0.5795 0.2850 0.0359 31696TIP3 H251663 2.251 10.699 3.064 0.3602 -1.0043 -0.2103 31697TIP3 OH251664 0.212 8.063 3.395 0.2347 0.9552 -0.1721 31697TIP3 H151665 0.122 8.086 3.375 -0.0976 1.6234 1.9167 31697TIP3 H251666 0.212 7.967 3.399 -0.2596 0.9343 -0.6031 31698TIP3 OH251667 10.217 9.546 12.611 0.0140 -0.2233 0.1254 31698TIP3 H151668 10.219 9.516 12.702 -1.0177 -0.9870 -0.0901 31698TIP3 H251669 10.143 9.500 12.572 -0.2053 0.8895 -0.8314 31699TIP3 OH251670 2.247 5.932 9.345 -0.3176 -0.1235 -0.0821 31699TIP3 H151671 2.273 6.019 9.373 0.4251 -0.2214 -0.4443 31699TIP3 H251672 2.153 5.940 9.326 -0.0719 0.8299 -0.9680 31700TIP3 OH251673 11.024 3.275 0.002 -0.2442 0.0059 0.3132 31700TIP3 H151674 11.040 3.280 0.097 -1.1839 0.2726 0.4762 31700TIP3 H251675 10.932 3.303 -0.007 -0.1068 0.1392 -0.6942 31701TIP3 OH251676 10.560 7.100 11.954 0.2365 -0.0935 0.1050 31701TIP3 H151677 10.653 7.116 11.968 -0.2038 1.3968 1.6964 31701TIP3 H251678 10.539 7.148 11.874 1.0726 -1.6200 -1.0912 31702TIP3 OH251679 8.759 2.872 1.818 -1.0248 0.0677 0.3947 31702TIP3 H151680 8.688 2.907 1.764 -1.5625 -1.4062 0.0797 31702TIP3 H251681 8.717 2.807 1.873 0.1334 -1.1770 -0.1299 31703TIP3 OH251682 4.766 11.113 1.089 0.0565 -0.8213 0.4461 31703TIP3 H151683 4.781 11.201 1.122 -0.6107 -0.6197 0.2375 31703TIP3 H251684 4.852 11.081 1.062 0.3596 -0.3931 0.9116 31704TIP3 OH251685 5.443 8.794 9.264 0.5587 0.1637 0.4162 31704TIP3 H151686 5.525 8.805 9.311 0.8055 -0.3780 0.1238 31704TIP3 H251687 5.380 8.766 9.331 0.1850 2.1051 0.9631 31705TIP3 OH251688 7.589 0.386 1.584 0.0816 -0.0602 -0.1482 31705TIP3 H151689 7.551 0.343 1.507 -0.2503 1.3616 -0.8184 31705TIP3 H251690 7.682 0.363 1.581 0.6544 2.1298 -2.5745 31706TIP3 OH251691 9.952 3.967 10.508 -1.0911 0.3532 -0.7597 31706TIP3 H151692 10.046 3.952 10.498 -0.8345 1.1739 0.2897 31706TIP3 H251693 9.943 4.013 10.591 -2.2226 2.2207 -1.8360 31707TIP3 OH251694 11.410 4.725 12.570 0.2951 -0.2633 0.0912 31707TIP3 H151695 11.386 4.817 12.564 -1.2691 -0.6804 -0.5120 31707TIP3 H251696 11.362 4.691 12.645 1.2355 -0.4935 0.6055 31708TIP3 OH251697 9.765 0.822 12.110 0.1315 -0.2397 0.4398 31708TIP3 H151698 9.842 0.855 12.063 -0.9884 0.5974 -0.8904 31708TIP3 H251699 9.795 0.740 12.149 1.0655 -1.2734 -2.1659 31709TIP3 OH251700 7.242 0.857 0.683 -0.1607 0.0997 -0.2352 31709TIP3 H151701 7.181 0.901 0.623 0.5131 -0.1317 -1.1135 31709TIP3 H251702 7.316 0.918 0.690 -0.9389 0.9021 1.7252 31710TIP3 OH251703 4.364 4.887 3.878 0.1715 0.0696 0.1904 31710TIP3 H151704 4.312 4.935 3.943 -0.6242 0.1572 -0.4985 31710TIP3 H251705 4.448 4.934 3.876 1.9190 -2.3601 4.1941 31711TIP3 OH251706 7.045 7.344 12.814 -0.1152 0.2237 0.7978 31711TIP3 H151707 6.974 7.387 12.860 -0.7408 0.1053 -0.0357 31711TIP3 H251708 7.075 7.276 12.874 -0.0127 0.9257 1.5702 31712TIP3 OH251709 1.500 8.048 9.810 0.0604 0.0954 -0.1547 31712TIP3 H151710 1.596 8.049 9.799 0.0411 0.2692 -0.3204 31712TIP3 H251711 1.483 8.114 9.878 0.0032 0.5524 -0.6080 31713TIP3 OH251712 8.483 6.170 11.232 -0.1367 -0.0463 -0.5007 31713TIP3 H151713 8.394 6.182 11.266 0.1656 -2.5775 1.5261 31713TIP3 H251714 8.530 6.127 11.304 2.9009 1.6147 -1.3364 31714TIP3 OH251715 5.266 3.131 0.466 -0.3580 -0.0070 -0.0612 31714TIP3 H151716 5.306 3.134 0.553 -0.6181 -1.4319 0.1271 31714TIP3 H251717 5.175 3.110 0.483 -0.2517 -1.0152 -0.7103 31715TIP3 OH251718 9.661 2.548 4.739 0.4787 0.0702 0.0126 31715TIP3 H151719 9.720 2.500 4.796 1.4890 -0.4291 -1.3808 31715TIP3 H251720 9.600 2.482 4.706 0.0403 0.3105 0.3317 31716TIP3 OH251721 5.235 8.856 9.897 -0.4343 -0.3341 -0.6665 31716TIP3 H151722 5.275 8.777 9.932 -2.4092 -1.4264 -0.7740 31716TIP3 H251723 5.208 8.832 9.808 -1.4397 0.3090 -0.5512 31717TIP3 OH251724 1.079 1.983 11.183 0.1738 0.5514 0.1285 31717TIP3 H151725 1.087 1.999 11.277 1.5229 0.0546 0.1074 31717TIP3 H251726 1.084 1.888 11.174 1.0703 0.6473 -0.5156 31718TIP3 OH251727 0.823 10.506 3.350 0.4836 0.1240 -0.5825 31718TIP3 H151728 0.836 10.436 3.286 0.5061 -0.4297 0.0220 31718TIP3 H251729 0.806 10.461 3.432 -1.1208 0.8195 -0.4988 31719TIP3 OH251730 6.022 2.018 12.601 -0.4674 -0.5026 -0.5951 31719TIP3 H151731 5.949 1.956 12.600 -0.5535 -0.4583 0.9642 31719TIP3 H251732 5.985 2.099 12.636 0.3503 -0.5351 0.3916 31720TIP3 OH251733 7.192 1.305 11.025 -0.0090 -0.3791 0.4407 31720TIP3 H151734 7.180 1.386 11.074 1.7302 1.0772 -1.4194 31720TIP3 H251735 7.116 1.301 10.967 0.9739 1.1548 -1.0336 31721TIP3 OH251736 4.834 5.675 1.919 -0.6219 0.0161 0.3326 31721TIP3 H151737 4.816 5.744 1.856 -0.1912 1.8318 2.0617 31721TIP3 H251738 4.915 5.635 1.888 -0.5400 0.7152 -0.4014 31722TIP3 OH251739 8.298 11.001 10.775 0.1871 0.1004 -0.1851 31722TIP3 H151740 8.213 10.972 10.808 1.8410 -2.9507 1.8744 31722TIP3 H251741 8.313 11.086 10.816 -0.6614 -0.6456 1.7702 31723TIP3 OH251742 5.611 5.306 12.628 0.0618 0.8356 -0.2821 31723TIP3 H151743 5.662 5.309 12.547 0.3283 1.2398 -0.1046 31723TIP3 H251744 5.572 5.393 12.635 -1.0821 0.3696 -0.6818 31724TIP3 OH251745 0.723 9.085 0.819 -0.2763 -0.3638 0.5065 31724TIP3 H151746 0.753 9.105 0.730 0.4787 1.6071 1.1455 31724TIP3 H251747 0.695 9.170 0.854 -0.2754 -1.0487 2.2628 31725TIP3 OH251748 11.235 10.863 1.047 1.0826 0.1415 0.2193 31725TIP3 H151749 11.274 10.908 0.972 0.7691 -1.6204 -1.0364 31725TIP3 H251750 11.265 10.913 1.123 2.1408 1.4294 -1.0057 31726TIP3 OH251751 11.000 8.002 0.317 0.2125 0.0387 -0.7257 31726TIP3 H151752 10.925 8.052 0.349 1.1525 0.2422 1.3505 31726TIP3 H251753 10.968 7.911 0.313 0.1500 -0.0933 1.4147 31727TIP3 OH251754 7.678 5.664 11.151 0.1866 0.3105 0.0742 31727TIP3 H151755 7.633 5.637 11.071 0.7341 -0.6386 0.0718 31727TIP3 H251756 7.621 5.633 11.222 0.6824 -0.6691 0.0672 31728TIP3 OH251757 6.223 0.251 2.859 0.1747 -0.3196 -0.1972 31728TIP3 H151758 6.319 0.259 2.851 0.2258 0.9043 1.1613 31728TIP3 H251759 6.210 0.216 2.947 -0.6479 0.8572 0.1722 31729TIP3 OH251760 6.607 1.098 2.171 -0.1750 -0.3321 0.1799 31729TIP3 H151761 6.550 1.031 2.209 -1.2991 -0.2286 -1.2474 31729TIP3 H251762 6.585 1.178 2.218 -2.5371 0.0869 -1.4725 31730TIP3 OH251763 8.137 5.463 1.387 0.4160 -0.0325 -0.0410 31730TIP3 H151764 8.182 5.440 1.306 1.3863 -0.4755 0.6029 31730TIP3 H251765 8.120 5.557 1.380 1.9642 0.2621 -0.0684 31731TIP3 OH251766 1.030 3.310 1.357 0.0699 -0.2949 -0.1243 31731TIP3 H151767 1.090 3.244 1.393 -0.5185 -0.1538 1.1958 31731TIP3 H251768 1.087 3.371 1.311 0.9652 -0.1674 1.0841 31732TIP3 OH251769 10.547 4.813 4.467 0.2909 -0.8862 -0.2006 31732TIP3 H151770 10.585 4.866 4.397 0.9668 0.3624 1.0641 31732TIP3 H251771 10.487 4.753 4.422 2.6833 -2.0044 -2.1537 31733TIP3 OH251772 6.593 3.133 2.991 0.0277 0.6678 0.2661 31733TIP3 H151773 6.597 3.209 2.933 0.4716 -0.4317 -1.2119 31733TIP3 H251774 6.507 3.140 3.033 -0.3582 1.4473 -0.6080 31734TIP3 OH251775 2.147 2.714 12.722 0.3934 -0.5034 0.1196 31734TIP3 H151776 2.123 2.653 12.652 -1.4071 -0.0040 0.2498 31734TIP3 H251777 2.092 2.689 12.796 1.2735 -0.1489 0.9136 31735TIP3 OH251778 10.324 8.887 1.785 -0.0898 -0.6260 -0.2636 31735TIP3 H151779 10.325 8.958 1.849 -1.0105 -0.7843 -0.0596 31735TIP3 H251780 10.331 8.807 1.838 1.7820 -0.6882 -0.5408 31736TIP3 OH251781 5.198 5.750 2.178 0.1863 0.1768 -0.2407 31736TIP3 H151782 5.227 5.698 2.104 0.0949 0.0845 -0.2108 31736TIP3 H251783 5.112 5.715 2.201 0.4753 -0.1980 0.2892 31737TIP3 OH251784 1.293 0.232 3.883 0.1494 0.1419 -0.4779 31737TIP3 H151785 1.380 0.218 3.922 0.1561 -1.5340 -1.0496 31737TIP3 H251786 1.265 0.146 3.853 -0.5187 1.0855 -2.8041 31738TIP3 OH251787 8.899 2.297 12.388 0.2471 0.3448 -0.0612 31738TIP3 H151788 8.875 2.327 12.300 -0.2452 0.7581 0.2114 31738TIP3 H251789 8.816 2.287 12.434 0.4164 -1.0710 -0.0170 31739TIP3 OH251790 11.323 3.241 10.629 -0.7306 0.2925 -0.3785 31739TIP3 H151791 11.315 3.182 10.704 0.5951 1.8583 1.0707 31739TIP3 H251792 11.349 3.325 10.667 -1.1622 1.4666 -2.4986 31740TIP3 OH251793 8.707 5.045 3.690 -0.0469 0.1982 1.3841 31740TIP3 H151794 8.641 5.110 3.713 0.8702 0.2091 4.5461 31740TIP3 H251795 8.790 5.092 3.695 0.3883 -0.2604 -0.6446 31741TIP3 OH251796 8.047 6.972 12.915 0.0617 0.0010 0.8025 31741TIP3 H151797 8.025 7.045 12.973 1.7828 -0.0673 1.6259 31741TIP3 H251798 8.143 6.971 12.915 0.0962 -0.5034 -1.4500 31742TIP3 OH251799 5.955 5.122 9.645 0.7251 0.0841 0.4186 31742TIP3 H151800 5.968 5.200 9.590 1.8670 -1.1452 -1.1346 31742TIP3 H251801 5.863 5.128 9.673 0.6755 1.7657 0.0322 31743TIP3 OH251802 2.437 9.566 11.834 -0.1329 0.2137 -0.2702 31743TIP3 H151803 2.462 9.521 11.916 0.5057 0.9619 -0.0417 31743TIP3 H251804 2.461 9.504 11.765 -0.8974 -0.5260 0.1108 31744TIP3 OH251805 1.039 5.509 2.498 -0.1932 -0.4090 0.6346 31744TIP3 H151806 1.022 5.551 2.413 -0.3291 0.8918 1.2763 31744TIP3 H251807 1.129 5.532 2.519 0.0309 -1.2122 0.5925 31745TIP3 OH251808 7.593 8.865 1.885 0.2326 0.4317 0.0617 31745TIP3 H151809 7.605 8.879 1.791 1.8721 -1.6079 -0.1264 31745TIP3 H251810 7.625 8.775 1.899 1.1164 1.0846 2.7456 31746TIP3 OH251811 10.043 10.537 2.216 -0.5620 -0.2659 -0.3523 31746TIP3 H151812 9.960 10.550 2.261 -0.8562 -0.1327 -0.9257 31746TIP3 H251813 10.036 10.590 2.136 1.3233 2.4155 1.0798 31747TIP3 OH251814 5.131 8.669 2.310 -0.2838 -0.2843 0.0357 31747TIP3 H151815 5.068 8.635 2.246 -1.3904 1.7809 -0.0438 31747TIP3 H251816 5.110 8.622 2.391 -2.1035 0.4713 0.0530 31748TIP3 OH251817 3.933 3.696 1.118 0.5457 0.6178 0.0361 31748TIP3 H151818 3.909 3.616 1.071 -1.1668 0.9702 0.2636 31748TIP3 H251819 3.987 3.745 1.055 0.8413 -0.2819 -0.4311 31749TIP3 OH251820 2.801 0.005 0.834 -0.2921 0.0313 0.5313 31749TIP3 H151821 2.734 0.047 0.779 1.9695 2.8732 -0.2803 31749TIP3 H251822 2.776 0.028 0.923 0.1930 2.2384 0.1699 31750TIP3 OH251823 4.525 7.001 9.727 -0.1548 0.2602 -0.7295 31750TIP3 H151824 4.554 6.967 9.642 -0.4691 -0.6524 -0.4801 31750TIP3 H251825 4.562 7.089 9.731 0.4829 0.0398 -1.4926 31751TIP3 OH251826 4.495 6.470 2.101 0.2053 -0.2313 -0.6273 31751TIP3 H151827 4.543 6.552 2.096 -0.2695 -0.0243 -2.7308 31751TIP3 H251828 4.524 6.430 2.183 0.5946 1.9121 0.3550 31752TIP3 OH251829 7.555 8.512 10.544 -0.0541 -0.5890 0.3177 31752TIP3 H151830 7.496 8.587 10.537 -0.5254 -1.0810 -1.5008 31752TIP3 H251831 7.513 8.456 10.610 -1.4325 -0.7195 -0.6095 31753TIP3 OH251832 8.151 4.182 12.751 0.5934 0.6478 -0.6738 31753TIP3 H151833 8.227 4.207 12.698 0.3285 -0.2366 -1.4951 31753TIP3 H251834 8.086 4.154 12.687 0.2740 -0.4864 0.1295 31754TIP3 OH251835 0.733 3.130 10.936 0.2697 0.4228 -0.4196 31754TIP3 H151836 0.779 3.112 11.017 -0.9027 1.1077 0.4342 31754TIP3 H251837 0.781 3.081 10.869 0.5408 -1.1356 0.8749 31755TIP3 OH251838 7.805 9.919 1.954 -0.0952 -0.0331 -0.0210 31755TIP3 H151839 7.843 9.841 1.995 1.5722 0.3930 -0.6555 31755TIP3 H251840 7.785 9.891 1.864 0.0023 0.1325 -0.0935 31756TIP3 OH251841 8.336 9.322 11.256 -0.0645 0.7534 -0.0585 31756TIP3 H151842 8.246 9.329 11.286 -1.7717 -2.7479 -3.4141 31756TIP3 H251843 8.380 9.268 11.322 -1.4318 -0.2790 0.0406 31757TIP3 OH251844 8.143 7.071 12.237 -0.0038 0.1915 -0.0771 31757TIP3 H151845 8.084 7.144 12.222 -0.0870 0.4812 1.4852 31757TIP3 H251846 8.149 7.064 12.333 0.5464 -1.4016 -0.1947 31758TIP3 OH251847 2.477 3.782 4.762 -0.0314 -0.6766 0.2457 31758TIP3 H151848 2.537 3.856 4.774 1.8718 -1.9169 -1.0356 31758TIP3 H251849 2.473 3.739 4.847 0.2014 -0.0620 0.5691 31759TIP3 OH251850 7.949 0.309 10.997 0.4085 0.3088 0.2782 31759TIP3 H151851 7.903 0.371 10.942 -0.7268 0.3656 1.2469 31759TIP3 H251852 7.918 0.328 11.086 1.4762 -0.3872 0.8230 31760TIP3 OH251853 9.785 11.641 10.625 -0.4686 0.3156 0.5034 31760TIP3 H151854 9.802 11.651 10.719 -1.7889 2.0519 0.5859 31760TIP3 H251855 9.698 11.603 10.621 -0.1801 -0.3023 -0.0343 31761TIP3 OH251856 11.342 11.494 2.743 0.2971 -0.1880 -0.4411 31761TIP3 H151857 11.389 11.438 2.805 2.2329 0.4768 -1.2479 31761TIP3 H251858 11.276 11.436 2.705 0.6496 -1.2548 0.4879 31762TIP3 OH251859 7.781 8.413 12.517 0.0634 0.1415 -0.0892 31762TIP3 H151860 7.873 8.407 12.543 -0.3035 3.7202 2.8421 31762TIP3 H251861 7.738 8.342 12.565 1.1638 -1.3123 -1.1668 31763TIP3 OH251862 9.698 11.396 9.073 0.6245 0.2141 -0.0874 31763TIP3 H151863 9.699 11.482 9.029 0.4774 -1.3178 -3.3652 31763TIP3 H251864 9.785 11.359 9.054 0.0141 -1.1076 -0.4078 31764TIP3 OH251865 8.109 10.416 12.235 -0.1633 0.0840 -0.1828 31764TIP3 H151866 8.183 10.470 12.263 -0.0550 -0.9946 1.8198 31764TIP3 H251867 8.034 10.475 12.235 0.1605 0.5148 0.8540 31765TIP3 OH251868 6.159 5.000 3.091 -0.4338 -0.2290 0.0086 31765TIP3 H151869 6.140 4.955 3.174 -0.0510 1.5154 1.1045 31765TIP3 H251870 6.250 4.979 3.072 -0.0255 0.6276 0.9155 31766TIP3 OH251871 3.639 1.021 11.831 0.2204 -0.6132 -0.2792 31766TIP3 H151872 3.684 1.100 11.862 -2.1195 0.3444 0.9068 31766TIP3 H251873 3.636 0.964 11.908 -3.1793 0.6312 0.6924 31767TIP3 OH251874 10.565 7.907 9.928 -0.1600 -0.1454 -0.0532 31767TIP3 H151875 10.607 7.837 9.978 0.5138 -0.1004 -0.5376 31767TIP3 H251876 10.479 7.871 9.903 0.4188 -1.0413 -0.8133 31768TIP3 OH251877 8.053 6.266 9.572 -0.2731 -0.0484 0.0172 31768TIP3 H151878 8.083 6.344 9.526 -1.6400 1.0673 0.9171 31768TIP3 H251879 8.096 6.193 9.528 1.1703 1.2195 -0.7456 31769TIP3 OH251880 6.249 10.805 4.602 -0.1591 -0.1262 0.1603 31769TIP3 H151881 6.174 10.848 4.561 -0.5098 -1.0450 -0.1957 31769TIP3 H251882 6.213 10.724 4.639 0.8109 -1.0204 -0.7910 31770TIP3 OH251883 3.270 4.246 0.639 -0.5711 0.2902 0.8011 31770TIP3 H151884 3.236 4.326 0.679 -1.0672 -0.3475 1.6704 31770TIP3 H251885 3.194 4.207 0.595 -0.0516 0.9498 -0.7753 31771TIP3 OH251886 1.951 8.942 2.851 -0.5054 -0.0368 0.1106 31771TIP3 H151887 1.998 8.860 2.866 -0.3406 -0.1701 -1.0258 31771TIP3 H251888 1.923 8.937 2.759 -0.2363 1.3063 -0.0675 31772TIP3 OH251889 6.944 8.323 12.886 0.4217 -0.0318 0.1250 31772TIP3 H151890 7.009 8.266 12.926 1.1910 0.6615 -0.1120 31772TIP3 H251891 6.980 8.411 12.896 -0.0765 0.2819 -0.7570 31773TIP3 OH251892 11.838 4.370 12.587 -0.3329 0.2912 0.0548 31773TIP3 H151893 11.790 4.288 12.600 -0.5665 0.4901 0.4458 31773TIP3 H251894 11.842 4.410 12.674 0.5383 0.2829 0.0345 31774TIP3 OH251895 11.087 0.269 9.204 0.0424 -0.3660 0.5766 31774TIP3 H151896 11.177 0.259 9.171 -0.3797 1.2681 -1.2885 31774TIP3 H251897 11.036 0.204 9.155 0.6355 -4.1831 4.4340 31775TIP3 OH251898 1.951 6.771 0.895 -0.4892 0.3489 -0.0246 31775TIP3 H151899 1.959 6.843 0.958 -2.0251 -0.3453 1.0547 31775TIP3 H251900 1.896 6.807 0.825 -2.7637 -0.1848 1.3577 31776TIP3 OH251901 8.241 8.538 2.204 0.7524 -0.5321 -0.0864 31776TIP3 H151902 8.251 8.581 2.119 0.8394 2.0191 1.1308 31776TIP3 H251903 8.208 8.607 2.262 1.5855 -1.9440 2.1809 31777TIP3 OH251904 0.605 6.804 3.317 0.3847 0.1430 0.2056 31777TIP3 H151905 0.577 6.715 3.294 2.0492 -0.3887 0.1501 31777TIP3 H251906 0.523 6.854 3.320 -0.4735 -1.1104 -0.9465 31778TIP3 OH251907 7.783 1.417 11.248 -0.1115 0.5257 0.1058 31778TIP3 H151908 7.718 1.466 11.298 -1.4862 0.6004 -1.6483 31778TIP3 H251909 7.759 1.325 11.261 -0.5399 0.5505 -0.4986 31779TIP3 OH251910 9.089 7.665 11.557 -0.3022 -0.3153 -0.5489 31779TIP3 H151911 9.066 7.757 11.543 0.3687 -0.1651 -0.6748 31779TIP3 H251912 9.142 7.641 11.482 2.2907 0.1421 1.0232 31780TIP3 OH251913 8.654 3.528 1.875 0.2864 0.5655 0.7626 31780TIP3 H151914 8.579 3.518 1.933 -0.6461 2.4607 -0.0129 31780TIP3 H251915 8.730 3.521 1.933 -0.4605 -1.3518 1.5669 31781TIP3 OH251916 6.003 0.349 0.112 0.2087 -0.1979 -0.7399 31781TIP3 H151917 5.931 0.409 0.129 -1.3926 -2.0003 -0.8045 31781TIP3 H251918 6.060 0.356 0.188 -1.5335 -0.7655 0.6737 31782TIP3 OH251919 9.067 9.616 0.366 -0.0167 -0.1529 0.0057 31782TIP3 H151920 9.019 9.536 0.388 1.3984 -1.2303 -0.6135 31782TIP3 H251921 9.148 9.584 0.326 0.5383 1.6123 -0.3520 31783TIP3 OH251922 2.020 0.784 1.029 -0.0340 -0.1698 -0.7074 31783TIP3 H151923 2.048 0.798 1.119 -0.6141 -1.5236 -0.3012 31783TIP3 H251924 2.097 0.746 0.986 -0.6806 -2.4318 0.0213 31784TIP3 OH251925 6.361 5.264 8.607 0.3490 -0.5197 -0.2272 31784TIP3 H151926 6.367 5.196 8.540 1.2856 0.9898 -1.7592 31784TIP3 H251927 6.298 5.326 8.571 -1.7348 -1.2716 1.8731 31785TIP3 OH251928 0.856 6.347 12.983 -0.1129 -0.0724 0.5966 31785TIP3 H151929 0.941 6.316 13.016 -0.6367 -0.7072 1.3949 31785TIP3 H251930 0.812 6.267 12.953 -0.4485 0.2523 0.2145 31786TIP3 OH251931 9.409 0.205 0.930 -0.5025 0.4017 -0.1877 31786TIP3 H151932 9.398 0.230 0.838 0.3466 0.5107 -0.2608 31786TIP3 H251933 9.409 0.110 0.929 -3.1414 0.3225 0.0225 31787TIP3 OH251934 0.661 11.433 8.217 -0.4092 0.1135 -0.4380 31787TIP3 H151935 0.607 11.359 8.245 1.8206 -1.4011 0.1996 31787TIP3 H251936 0.713 11.399 8.145 0.8307 0.9708 0.0126 31788TIP3 OH251937 11.711 5.651 0.416 -0.6695 -0.3462 -0.2340 31788TIP3 H151938 11.758 5.731 0.392 -0.6438 -0.7309 -1.5071 31788TIP3 H251939 11.673 5.671 0.502 -0.9228 1.1459 -0.6612 31789TIP3 OH251940 5.528 3.541 9.056 -0.1044 0.3374 -0.2419 31789TIP3 H151941 5.529 3.478 9.129 0.1398 0.5816 -0.0327 31789TIP3 H251942 5.438 3.540 9.024 -0.0916 -0.1506 -0.2657 31790TIP3 OH251943 1.870 3.873 2.916 0.2464 0.0642 0.2147 31790TIP3 H151944 1.868 3.968 2.911 1.3296 0.0255 -2.7300 31790TIP3 H251945 1.957 3.852 2.950 0.5188 0.1309 -0.4282 31791TIP3 OH251946 10.082 6.996 1.354 -0.1192 0.6214 -0.4421 31791TIP3 H151947 10.003 7.036 1.393 -0.4283 -1.0552 0.7831 31791TIP3 H251948 10.137 6.976 1.430 2.3352 3.2579 -1.3467 31792TIP3 OH251949 7.678 2.635 3.252 0.4902 -0.3474 -0.3819 31792TIP3 H151950 7.770 2.657 3.243 0.4258 -0.1118 -0.4889 31792TIP3 H251951 7.640 2.657 3.167 0.4430 -0.9946 -0.5319 31793TIP3 OH251952 4.073 10.010 2.868 0.0161 -0.0873 0.1419 31793TIP3 H151953 4.031 10.020 2.782 -2.0288 -1.4422 0.9023 31793TIP3 H251954 4.105 10.097 2.890 0.6038 0.2899 -1.9713 31794TIP3 OH251955 9.211 4.940 12.151 0.0248 0.0919 -0.2088 31794TIP3 H151956 9.275 4.869 12.142 0.2180 0.1617 0.5458 31794TIP3 H251957 9.262 5.020 12.137 -0.0813 0.1106 -0.4980 31795TIP3 OH251958 3.868 0.677 3.412 0.4742 0.0109 -0.1739 31795TIP3 H151959 3.890 0.754 3.464 1.3351 -0.3628 0.0253 31795TIP3 H251960 3.944 0.664 3.354 0.2238 -0.5294 -0.3903 31796TIP3 OH251961 1.887 11.115 0.877 1.0461 0.0512 0.0663 31796TIP3 H151962 1.958 11.174 0.903 -0.3232 0.8653 2.2421 31796TIP3 H251963 1.872 11.135 0.785 1.3073 2.3991 0.4701 31797TIP3 OH251964 9.475 11.820 1.340 -0.2481 0.0943 -0.1911 31797TIP3 H151965 9.553 11.776 1.375 -1.4358 -0.8190 1.4895 31797TIP3 H251966 9.509 11.887 1.281 1.7718 -0.7365 -0.0426 31798TIP3 OH251967 4.985 6.024 0.454 -0.2832 0.4662 0.1819 31798TIP3 H151968 4.958 6.014 0.545 0.6325 0.4014 0.4546 31798TIP3 H251969 4.928 6.093 0.420 1.9873 3.4996 1.9857 31799TIP3 OH251970 10.505 0.775 1.834 -0.1334 0.8408 -0.1980 31799TIP3 H151971 10.434 0.835 1.813 0.0902 1.5929 1.0751 31799TIP3 H251972 10.461 0.695 1.863 -0.4402 0.7516 -0.9021 31800TIP3 OH251973 0.361 7.249 1.607 -0.0837 0.1297 -0.6472 31800TIP3 H151974 0.342 7.264 1.514 -1.6214 -2.1788 -0.7827 31800TIP3 H251975 0.447 7.288 1.621 0.3432 0.1981 -3.1287 31801TIP3 OH251976 7.429 6.031 0.170 -0.2873 0.1951 0.2645 31801TIP3 H151977 7.341 6.042 0.135 -0.7369 1.1166 1.5807 31801TIP3 H251978 7.487 6.060 0.100 -1.0174 -0.4983 -0.6396 31802TIP3 OH251979 8.517 4.775 1.714 0.4724 -0.8488 0.5109 31802TIP3 H151980 8.607 4.765 1.746 0.2091 -0.1556 1.5083 31802TIP3 H251981 8.501 4.696 1.663 2.3413 -0.0958 -1.4038 31803TIP3 OH251982 3.365 8.975 3.837 -0.0703 -0.7376 -0.1546 31803TIP3 H151983 3.346 8.939 3.750 0.3394 0.4301 -0.7509 31803TIP3 H251984 3.287 8.954 3.888 -1.6791 1.1374 -1.6638 31804TIP3 OH251985 0.840 3.805 3.564 -0.0051 0.6864 -0.4728 31804TIP3 H151986 0.767 3.845 3.516 -0.0396 1.3577 0.1288 31804TIP3 H251987 0.885 3.753 3.498 -1.9610 -1.0769 -0.5209 31805TIP3 OH251988 5.414 9.392 4.475 -0.1101 0.1866 0.4816 31805TIP3 H151989 5.394 9.484 4.487 0.6738 0.3767 0.3915 31805TIP3 H251990 5.508 9.385 4.490 0.2397 -0.2226 -1.5629 31806TIP3 OH251991 0.016 0.387 10.074 0.1202 -0.2502 -0.4843 31806TIP3 H151992 0.086 0.444 10.043 0.8584 -0.6297 0.4486 31806TIP3 H251993 0.062 0.311 10.110 -0.6917 0.2402 1.6827 31807TIP3 OH251994 10.124 2.199 1.209 -0.2774 0.4825 0.0524 31807TIP3 H151995 10.061 2.140 1.252 1.4075 -1.8434 -0.4440 31807TIP3 H251996 10.192 2.213 1.275 -0.1788 1.0573 -0.1737 31808TIP3 OH251997 6.948 2.265 12.383 0.5839 0.7341 0.3217 31808TIP3 H151998 6.984 2.190 12.429 0.5242 1.2263 1.1900 31808TIP3 H251999 7.008 2.280 12.310 0.7802 0.0623 0.3390 31809TIP3 OH252000 6.354 6.498 11.777 0.9908 -0.0184 0.1326 31809TIP3 H152001 6.278 6.510 11.833 1.7893 -0.1580 1.2914 31809TIP3 H252002 6.330 6.541 11.694 -1.3343 -2.2941 -0.4962 31810TIP3 OH252003 1.987 6.907 10.051 -0.3740 -0.4048 -0.6687 31810TIP3 H152004 2.008 6.967 9.980 1.6685 0.1461 0.3240 31810TIP3 H252005 2.057 6.841 10.047 -1.3203 -1.4488 -0.3488 31811TIP3 OH252006 4.342 1.605 0.848 -0.3126 0.1542 0.0831 31811TIP3 H152007 4.327 1.644 0.762 1.6091 1.2334 0.1701 31811TIP3 H252008 4.405 1.535 0.832 0.5027 0.7358 0.6586 31812TIP3 OH252009 11.273 8.895 2.493 0.7119 -0.6241 -1.1050 31812TIP3 H152010 11.352 8.898 2.440 1.1926 2.0415 -0.3994 31812TIP3 H252011 11.217 8.964 2.456 0.2138 -0.0913 0.5437 31813TIP3 OH252012 4.413 1.349 11.221 1.0071 0.0867 0.2618 31813TIP3 H152013 4.354 1.374 11.292 0.2669 -1.6971 0.3301 31813TIP3 H252014 4.373 1.386 11.143 1.1364 0.9716 0.6032 31814TIP3 OH252015 1.542 0.725 10.637 -0.2546 -0.5243 -0.0371 31814TIP3 H152016 1.583 0.807 10.665 -1.5680 0.3541 -0.5904 31814TIP3 H252017 1.543 0.729 10.541 0.4793 -1.5924 -0.0954 31815TIP3 OH252018 6.894 10.180 12.195 0.2055 -0.2996 0.2070 31815TIP3 H152019 6.819 10.176 12.254 -0.0852 0.4922 -0.0996 31815TIP3 H252020 6.859 10.151 12.111 -0.5239 2.7181 -0.6569 31816TIP3 OH252021 2.527 2.738 9.707 0.2089 -0.1662 -0.2127 31816TIP3 H152022 2.513 2.829 9.680 -0.2289 0.2946 1.4629 31816TIP3 H252023 2.618 2.736 9.737 -0.1423 0.0446 0.9006 31817TIP3 OH252024 10.118 8.732 12.626 -0.4110 -0.3326 -0.6355 31817TIP3 H152025 10.113 8.732 12.530 -2.5335 -1.4730 -0.5992 31817TIP3 H252026 10.041 8.682 12.653 1.0193 -1.4270 1.6438 31818TIP3 OH252027 6.995 4.300 0.033 -0.3920 0.1824 0.1367 31818TIP3 H152028 7.040 4.220 0.059 1.2486 0.9442 -0.2712 31818TIP3 H252029 6.975 4.343 0.116 -0.3048 -0.1187 0.3173 31819TIP3 OH252030 7.677 2.530 8.054 -0.0548 -0.4007 0.4706 31819TIP3 H152031 7.745 2.464 8.042 -0.3992 -0.6522 -0.1681 31819TIP3 H252032 7.721 2.604 8.096 0.5855 -0.5950 0.1423 31820TIP3 OH252033 0.289 2.047 9.576 0.1769 -0.7307 -0.7813 31820TIP3 H152034 0.213 2.027 9.522 0.4954 -1.0437 -1.1191 31820TIP3 H252035 0.341 1.966 9.575 -0.2686 -1.0792 0.7618 31821TIP3 OH252036 1.135 7.317 3.116 -0.5704 -0.3459 0.1906 31821TIP3 H152037 1.175 7.275 3.040 0.0312 0.6309 -0.0515 31821TIP3 H252038 1.145 7.253 3.187 -4.0014 -2.6956 -1.1545 31822TIP3 OH252039 1.555 1.182 0.670 0.2355 -0.0766 -0.6214 31822TIP3 H152040 1.613 1.173 0.746 1.3592 1.6729 -1.2056 31822TIP3 H252041 1.481 1.124 0.689 1.0161 -0.5231 1.2890 31823TIP3 OH252042 8.363 4.514 1.316 0.1718 0.0518 -0.2161 31823TIP3 H152043 8.433 4.452 1.295 2.1315 1.7376 0.8836 31823TIP3 H252044 8.295 4.498 1.251 1.3146 -2.0748 -0.9753 31824TIP3 OH252045 3.267 9.290 1.599 0.7633 -0.3676 0.1898 31824TIP3 H152046 3.353 9.324 1.577 -0.4979 1.7629 -1.9370 31824TIP3 H252047 3.261 9.299 1.694 3.7910 -3.1540 0.8120 31825TIP3 OH252048 1.865 9.413 0.225 -0.1637 0.0331 0.2157 31825TIP3 H152049 1.933 9.429 0.160 -3.3619 0.8281 -3.2975 31825TIP3 H252050 1.844 9.500 0.260 -0.2423 -0.0172 0.2934 31826TIP3 OH252051 6.630 2.156 12.914 0.3113 -0.0150 0.3216 31826TIP3 H152052 6.617 2.066 12.944 1.2653 0.5698 2.7306 31826TIP3 H252053 6.724 2.172 12.925 0.1882 1.2189 -0.2202 31827TIP3 OH252054 2.010 1.800 11.602 0.0708 0.7416 0.0976 31827TIP3 H152055 1.951 1.816 11.528 1.5045 3.0240 -0.6467 31827TIP3 H252056 2.059 1.721 11.577 1.1481 1.9539 -1.8817 31828TIP3 OH252057 7.990 5.851 9.373 0.0962 0.0977 0.7835 31828TIP3 H152058 7.907 5.819 9.408 -0.2634 0.3737 0.1810 31828TIP3 H252059 8.038 5.771 9.350 -0.9907 -0.0362 -1.1675 31829TIP3 OH252060 7.748 8.856 12.619 -0.0929 0.5751 -0.0117 31829TIP3 H152061 7.719 8.947 12.609 -1.0084 0.0877 -2.3855 31829TIP3 H252062 7.757 8.844 12.714 0.1892 3.1568 0.3502 31830TIP3 OH252063 5.762 6.117 11.123 -0.2311 0.4548 0.1433 31830TIP3 H152064 5.856 6.098 11.126 0.1443 2.1634 0.4917 31830TIP3 H252065 5.729 6.062 11.052 1.2944 0.8244 -0.9148 31831TIP3 OH252066 11.615 7.282 3.180 0.1646 -0.2404 -0.4824 31831TIP3 H152067 11.571 7.198 3.169 0.0063 -0.2568 0.2216 31831TIP3 H252068 11.660 7.297 3.097 1.7971 -1.9214 0.0308 31832TIP3 OH252069 1.777 5.512 10.077 0.7135 -0.1014 0.3254 31832TIP3 H152070 1.862 5.554 10.061 0.1270 1.3755 0.9021 31832TIP3 H252071 1.751 5.543 10.164 -0.8722 0.3138 -0.2640 31833TIP3 OH252072 10.216 5.699 0.266 0.3711 0.6054 0.6097 31833TIP3 H152073 10.137 5.738 0.229 -0.1935 0.4308 1.5716 31833TIP3 H252074 10.187 5.664 0.351 1.0191 -1.2487 0.1128 31834TIP3 OH252075 0.113 10.326 11.495 0.3060 -0.3126 -0.1141 31834TIP3 H152076 0.184 10.281 11.449 0.7091 1.3048 -1.1549 31834TIP3 H252077 0.034 10.278 11.468 0.9776 -2.5591 1.5984 31835TIP3 OH252078 9.389 5.963 4.243 -0.4905 0.1642 -0.8211 31835TIP3 H152079 9.335 5.916 4.306 0.5274 -0.3746 -0.3176 31835TIP3 H252080 9.328 6.017 4.194 -1.3645 0.2950 0.3610 31836TIP3 OH252081 2.136 4.465 3.754 -0.3209 0.0808 0.1842 31836TIP3 H152082 2.053 4.438 3.794 -0.1839 1.0488 1.1532 31836TIP3 H252083 2.110 4.518 3.679 -0.5953 0.8026 0.7785 31837TIP3 OH252084 4.627 6.900 12.019 0.0235 0.0526 0.0506 31837TIP3 H152085 4.575 6.829 12.057 0.6533 -0.4284 0.0142 31837TIP3 H252086 4.686 6.857 11.958 -0.7730 0.7919 -1.2860 31838TIP3 OH252087 1.459 2.113 12.936 -0.3422 0.0822 0.1637 31838TIP3 H152088 1.510 2.126 12.857 1.0898 3.9363 1.4747 31838TIP3 H252089 1.492 2.031 12.973 1.0121 -0.2903 -1.7368 31839TIP3 OH252090 9.619 3.207 8.163 0.0997 0.0963 -0.2127 31839TIP3 H152091 9.707 3.171 8.151 -0.4486 -1.9394 1.2440 31839TIP3 H252092 9.616 3.233 8.255 -0.3543 1.6494 -0.6346 31840TIP3 OH252093 5.893 2.762 7.924 -0.1767 -0.1763 -0.0941 31840TIP3 H152094 5.902 2.834 7.987 1.2373 -0.3382 -0.0944 31840TIP3 H252095 5.871 2.686 7.978 -2.4456 0.3636 -0.1642 31841TIP3 OH252096 9.228 9.273 12.837 0.0265 -0.8271 -0.3669 31841TIP3 H152097 9.213 9.358 12.794 0.7878 -0.6568 -0.3149 31841TIP3 H252098 9.311 9.242 12.800 -0.1802 -1.4865 -0.2841 31842TIP3 OH252099 4.234 4.066 2.373 0.7771 0.3305 0.4183 31842TIP3 H152100 4.183 4.095 2.297 1.8380 1.1496 -0.0075 31842TIP3 H252101 4.188 3.987 2.404 -1.3519 1.6049 0.7111 31843TIP3 OH252102 3.401 9.384 3.286 -0.4528 0.0620 0.1997 31843TIP3 H152103 3.418 9.333 3.365 0.6648 1.0502 0.6167 31843TIP3 H252104 3.404 9.475 3.314 -4.9748 0.4840 0.0026 31844TIP3 OH252105 7.385 0.599 0.575 0.3415 0.6103 -0.5358 31844TIP3 H152106 7.337 0.602 0.492 -0.4942 -0.0396 -0.0804 31844TIP3 H252107 7.333 0.654 0.634 0.4511 0.3437 -0.1920 31845TIP3 OH252108 9.037 10.395 12.737 -0.1728 -0.0892 0.6430 31845TIP3 H152109 8.994 10.448 12.805 -1.3064 0.2474 -0.3042 31845TIP3 H252110 9.095 10.456 12.692 -0.3128 -0.0217 0.5520 31846TIP3 OH252111 10.951 10.394 0.206 -0.4293 0.1860 0.4178 31846TIP3 H152112 10.983 10.304 0.214 0.4616 0.2304 -1.9073 31846TIP3 H252113 11.030 10.447 0.195 -1.0334 0.8587 -0.9958 31847TIP3 OH252114 7.984 1.667 4.453 0.1744 -0.0717 -0.1801 31847TIP3 H152115 7.941 1.683 4.537 -0.2066 1.9908 -0.7021 31847TIP3 H252116 7.959 1.742 4.399 2.3163 -0.1500 -1.3682 31848TIP3 OH252117 4.787 4.545 1.814 -0.8525 0.8295 0.5372 31848TIP3 H152118 4.774 4.463 1.766 -1.6448 0.9937 0.4676 31848TIP3 H252119 4.805 4.610 1.745 -1.1098 0.8889 0.5249 31849TIP3 OH252120 10.640 11.273 12.687 -0.0571 -0.0182 -0.4537 31849TIP3 H152121 10.590 11.213 12.632 -1.5613 2.0687 -1.5266 31849TIP3 H252122 10.625 11.241 12.776 0.8638 -2.3502 -1.0582 31850TIP3 OH252123 3.911 3.061 8.458 -0.2815 -0.6162 -0.0315 31850TIP3 H152124 3.822 3.094 8.443 -0.1159 -0.6027 -1.1067 31850TIP3 H252125 3.938 3.102 8.540 -0.6202 0.8189 -0.5916 31851TIP3 OH252126 0.067 1.435 11.798 -0.6294 -0.5975 0.0727 31851TIP3 H152127 0.094 1.513 11.847 0.2565 -0.0174 -1.2635 31851TIP3 H252128 0.124 1.434 11.721 -2.6401 -0.8895 -1.4986 31852TIP3 OH252129 5.391 10.470 13.008 -0.2996 0.3495 -0.2768 31852TIP3 H152130 5.328 10.401 13.032 0.1125 0.2130 0.4547 31852TIP3 H252131 5.381 10.480 12.914 -0.2450 -0.8455 -0.4224 31853TIP3 OH252132 3.583 4.237 3.275 0.2642 0.4080 -0.3689 31853TIP3 H152133 3.649 4.306 3.267 0.4059 0.7773 2.7885 31853TIP3 H252134 3.514 4.276 3.328 -0.8526 -1.1311 -0.6252 31854TIP3 OH252135 7.816 9.438 4.537 -0.0083 0.4425 0.2954 31854TIP3 H152136 7.837 9.499 4.607 -0.0479 -1.2833 1.8800 31854TIP3 H252137 7.892 9.381 4.530 -0.7168 -0.5131 0.1768 31855TIP3 OH252138 6.184 3.961 0.810 0.2527 -0.3439 -1.0463 31855TIP3 H152139 6.121 3.982 0.742 -0.4367 -0.5448 -0.4841 31855TIP3 H252140 6.269 3.960 0.765 0.0647 1.4428 -1.5084 31856TIP3 OH252141 10.072 7.967 10.503 -0.0136 0.4810 -0.3124 31856TIP3 H152142 10.010 7.958 10.431 0.7221 -0.8703 -0.8132 31856TIP3 H252143 10.019 7.996 10.577 -1.1805 -0.2168 -0.8421 31857TIP3 OH252144 10.156 8.827 9.742 0.1682 0.3088 -0.1359 31857TIP3 H152145 10.155 8.901 9.681 0.0999 0.8008 0.4477 31857TIP3 H252146 10.076 8.838 9.795 1.1316 0.9479 1.2578 31858TIP3 OH252147 3.575 9.657 0.583 0.2459 -0.3871 0.4467 31858TIP3 H152148 3.581 9.658 0.487 -1.0451 -1.0671 0.3358 31858TIP3 H252149 3.610 9.572 0.608 -1.2466 -1.0461 0.3997 31859TIP3 OH252150 0.728 0.467 8.960 0.1549 0.1895 -0.0507 31859TIP3 H152151 0.786 0.392 8.974 0.4311 0.6679 1.6168 31859TIP3 H252152 0.753 0.501 8.873 -0.2623 -1.8402 -1.0225 31860TIP3 OH252153 5.487 4.579 12.171 -0.2999 0.1902 0.1196 31860TIP3 H152154 5.452 4.662 12.139 0.2788 0.1481 -0.6393 31860TIP3 H252155 5.416 4.543 12.225 -2.1472 -0.6657 -2.6587 31861TIP3 OH252156 4.253 5.339 11.107 0.1261 0.0048 -0.1858 31861TIP3 H152157 4.307 5.418 11.115 1.4403 -1.0090 2.1733 31861TIP3 H252158 4.240 5.328 11.013 1.3268 2.0853 -0.6577 31862TIP3 OH252159 1.832 4.448 8.136 -0.6466 -0.0511 -0.4519 31862TIP3 H152160 1.806 4.537 8.113 -2.0137 -0.9420 -2.5573 31862TIP3 H252161 1.809 4.395 8.060 1.0578 -2.0729 0.3357 31863TIP3 OH252162 3.814 10.146 12.102 -0.0604 -0.5242 0.7209 31863TIP3 H152163 3.836 10.090 12.176 1.3408 -1.3308 -0.2442 31863TIP3 H252164 3.867 10.112 12.030 0.0073 1.3695 -0.1931 31864TIP3 OH252165 3.960 10.033 2.389 -0.2284 0.7023 0.0712 31864TIP3 H152166 3.894 10.089 2.349 -0.5743 -0.6954 -1.4238 31864TIP3 H252167 4.031 10.030 2.324 0.6127 0.8896 0.9509 31865TIP3 OH252168 9.950 2.841 1.909 0.4073 -0.3374 0.1091 31865TIP3 H152169 9.978 2.922 1.951 -0.6503 0.4760 -0.7011 31865TIP3 H252170 9.973 2.772 1.972 -0.5688 0.7828 1.7566 31866TIP3 OH252171 10.490 8.380 11.497 0.5096 -0.1983 -0.3413 31866TIP3 H152172 10.579 8.370 11.464 0.4006 -0.9578 -0.4272 31866TIP3 H252173 10.458 8.290 11.509 0.7477 0.0005 2.3560 31867TIP3 OH252174 0.416 11.601 1.611 -0.6468 -0.3066 0.5586 31867TIP3 H152175 0.336 11.559 1.577 -0.9278 0.0534 0.7725 31867TIP3 H252176 0.457 11.533 1.665 1.0303 -1.7386 -2.2640 31868TIP3 OH252177 9.931 6.633 11.017 0.3232 -0.1078 0.1293 31868TIP3 H152178 9.954 6.687 10.942 -1.6084 2.3042 1.1340 31868TIP3 H252179 9.989 6.663 11.087 -1.9596 2.1498 1.1926 31869TIP3 OH252180 5.805 7.030 9.825 0.5804 -0.2110 -0.1867 31869TIP3 H152181 5.882 7.051 9.772 0.1309 1.7543 -0.1519 31869TIP3 H252182 5.818 7.079 9.906 -1.4357 1.5669 -0.8287 31870TIP3 OH252183 7.117 10.881 4.474 0.6075 -0.3646 -0.8669 31870TIP3 H152184 7.207 10.900 4.497 0.6580 -1.7032 0.2081 31870TIP3 H252185 7.073 10.966 4.472 1.5364 0.1583 0.2040 31871TIP3 OH252186 11.246 1.610 4.110 -0.2812 -0.0577 0.3725 31871TIP3 H152187 11.233 1.628 4.203 -0.4806 -0.9046 0.5144 31871TIP3 H252188 11.276 1.519 4.106 1.4736 0.4896 -0.2631 31872TIP3 OH252189 4.436 7.607 9.137 0.5903 -0.1475 0.1104 31872TIP3 H152190 4.478 7.522 9.147 0.9926 0.2828 2.5658 31872TIP3 H252191 4.385 7.598 9.056 0.3591 -2.8116 0.4447 31873TIP3 OH252192 11.186 10.777 1.356 -0.1897 0.1215 -0.2120 31873TIP3 H152193 11.146 10.737 1.433 0.3429 1.0839 0.5904 31873TIP3 H252194 11.280 10.770 1.371 -0.0709 -0.2242 -1.0667 31874TIP3 OH252195 4.439 8.122 1.993 0.7390 -0.0966 0.2113 31874TIP3 H152196 4.463 8.030 2.000 1.5600 0.1590 0.9713 31874TIP3 H252197 4.376 8.136 2.064 -0.4293 -0.3677 -0.7362 31875TIP3 OH252198 8.825 0.042 8.558 -0.1649 -0.2504 0.5060 31875TIP3 H152199 8.846 0.113 8.498 -1.9423 -0.9056 -1.0052 31875TIP3 H252200 8.737 0.062 8.589 0.0394 -0.8480 1.5237 31876TIP3 OH252201 8.670 10.335 2.326 0.0826 -0.1268 -0.6840 31876TIP3 H152202 8.736 10.277 2.363 0.2396 1.0702 1.0121 31876TIP3 H252203 8.692 10.422 2.360 -2.1440 0.3600 -0.3357 31877TIP3 OH252204 6.971 9.525 11.000 0.3373 0.2612 0.3911 31877TIP3 H152205 7.027 9.460 11.042 -0.2295 -0.7540 -0.3558 31877TIP3 H252206 6.897 9.535 11.060 1.5326 2.0420 1.6612 31878TIP3 OH252207 11.009 7.389 11.268 -0.1291 -0.0274 0.3583 31878TIP3 H152208 11.015 7.311 11.213 0.6415 -0.7477 1.3958 31878TIP3 H252209 11.092 7.435 11.255 -0.4818 0.4981 -0.0654 31879TIP3 OH252210 10.559 8.677 2.192 -0.1850 -0.3228 0.7103 31879TIP3 H152211 10.604 8.612 2.246 0.8615 0.7598 1.1727 31879TIP3 H252212 10.534 8.746 2.253 0.6855 0.7417 -0.0998 31880TIP3 OH252213 9.836 4.013 0.347 0.3405 -0.4491 -0.4048 31880TIP3 H152214 9.791 3.934 0.317 -3.0852 0.3952 1.8676 31880TIP3 H252215 9.866 3.992 0.436 -1.4579 0.9060 0.6230 31881TIP3 OH252216 4.991 10.433 9.861 -0.0832 -0.7123 0.0348 31881TIP3 H152217 4.978 10.528 9.856 1.4377 -0.4770 -0.0970 31881TIP3 H252218 5.062 10.415 9.799 -0.2072 -1.9026 0.2093 31882TIP3 OH252219 6.147 11.854 0.950 0.2904 0.9460 0.5147 31882TIP3 H152220 6.071 11.842 0.894 0.3239 -0.2601 0.7083 31882TIP3 H252221 6.221 11.862 0.889 0.2944 -0.1027 0.3684 31883TIP3 OH252222 11.899 9.041 4.096 -0.0721 0.7406 1.0598 31883TIP3 H152223 11.815 9.003 4.071 -0.6902 2.0779 1.0089 31883TIP3 H252224 11.898 9.129 4.057 1.8680 0.3660 0.0250 31884TIP3 OH252225 4.701 7.080 8.298 -0.1705 -0.1043 -0.6696 31884TIP3 H152226 4.737 6.994 8.276 0.8226 0.2416 -0.4664 31884TIP3 H252227 4.758 7.142 8.251 0.5268 0.5462 0.9523 31885TIP3 OH252228 0.242 4.681 11.795 -0.2978 0.5858 0.0572 31885TIP3 H152229 0.181 4.754 11.779 -2.7463 -1.5387 -1.0475 31885TIP3 H252230 0.185 4.605 11.809 2.0895 -0.8693 2.9710 31886TIP3 OH252231 5.389 10.026 1.206 0.1919 -0.1431 0.1803 31886TIP3 H152232 5.449 10.026 1.281 -0.1782 0.3407 0.4860 31886TIP3 H252233 5.302 10.024 1.246 -0.0258 0.8629 -0.2158 31887TIP3 OH252234 7.294 2.945 1.874 0.0211 -0.6452 -0.3466 31887TIP3 H152235 7.366 2.908 1.822 1.4567 -0.4959 1.4373 31887TIP3 H252236 7.305 2.908 1.961 -1.4965 0.1629 0.2316 31888TIP3 OH252237 9.789 3.638 2.985 0.1335 0.1015 -0.3742 31888TIP3 H152238 9.827 3.563 2.940 1.1002 -0.5477 1.4225 31888TIP3 H252239 9.835 3.714 2.950 -0.4544 -0.1826 -1.7999 31889TIP3 OH252240 7.409 3.416 3.518 -0.2717 -0.7790 -0.2731 31889TIP3 H152241 7.455 3.345 3.474 0.0783 -0.0100 -1.1934 31889TIP3 H252242 7.323 3.419 3.475 -0.1354 -0.3946 -0.5290 31890TIP3 OH252243 7.294 2.380 0.593 -0.4203 0.2152 0.7187 31890TIP3 H152244 7.310 2.286 0.599 -3.0095 -0.2388 2.8115 31890TIP3 H252245 7.344 2.417 0.666 0.4678 0.4631 -0.0051 31891TIP3 OH252246 4.565 2.638 3.448 0.0232 -0.5892 -0.5270 31891TIP3 H152247 4.523 2.635 3.363 -0.2985 -1.6012 -0.3467 31891TIP3 H252248 4.566 2.547 3.478 0.4535 -0.3000 0.3898 31892TIP3 OH252249 2.682 10.621 4.776 0.0980 0.1194 0.1812 31892TIP3 H152250 2.671 10.713 4.801 2.1823 1.0058 -1.7668 31892TIP3 H252251 2.770 10.599 4.806 1.0038 -0.0728 -2.3264 31893TIP3 OH252252 9.692 9.015 1.157 0.2698 0.1381 -0.2763 31893TIP3 H152253 9.746 9.049 1.086 2.5267 -2.2122 0.1542 31893TIP3 H252254 9.605 9.006 1.118 1.0168 0.5981 -2.1927 31894TIP3 OH252255 8.157 7.004 0.826 -0.4653 -0.1644 0.3171 31894TIP3 H152256 8.246 6.998 0.793 -0.3896 1.4545 0.1286 31894TIP3 H252257 8.164 7.062 0.902 -1.7822 2.8917 -1.6978 31895TIP3 OH252258 3.163 2.918 2.547 -0.0817 0.3932 0.5905 31895TIP3 H152259 3.090 2.857 2.556 -0.1932 0.0053 -2.1750 31895TIP3 H252260 3.220 2.878 2.481 2.4183 0.9378 2.2990 31896TIP3 OH252261 5.896 6.949 1.369 0.1727 -0.3338 -0.5025 31896TIP3 H152262 5.900 6.858 1.399 -2.4589 0.0230 1.2568 31896TIP3 H252263 5.807 6.958 1.334 0.7445 1.3120 -1.6551 31897TIP3 OH252264 0.114 2.012 4.726 -0.5063 -0.2280 0.1774 31897TIP3 H152265 0.181 2.066 4.767 0.7349 -1.9230 0.4415 31897TIP3 H252266 0.114 1.930 4.775 0.8630 -2.2542 -2.9144 31898TIP3 OH252267 9.508 4.336 8.411 0.0754 -0.3439 -0.0883 31898TIP3 H152268 9.568 4.265 8.386 1.4558 0.9056 -0.4628 31898TIP3 H252269 9.528 4.406 8.349 -2.3773 -0.1454 -0.7509 31899TIP3 OH252270 3.921 2.236 1.116 -0.1931 0.0488 -0.8290 31899TIP3 H152271 3.998 2.220 1.061 0.0517 -0.7274 -0.2691 31899TIP3 H252272 3.898 2.327 1.098 1.1537 0.4485 -0.6232 31900TIP3 OH252273 4.935 2.083 1.466 -0.1331 -0.0340 -0.7197 31900TIP3 H152274 4.992 2.023 1.514 -2.6543 -0.8694 1.4850 31900TIP3 H252275 4.955 2.170 1.500 -0.2060 -0.3253 0.0745 31901TIP3 OH252276 6.198 1.008 2.197 -0.3248 0.0761 0.1262 31901TIP3 H152277 6.249 1.078 2.237 0.3878 -0.1450 -0.3749 31901TIP3 H252278 6.237 0.997 2.110 -1.0145 -0.3249 -0.1421 31902TIP3 OH252279 3.683 3.799 9.452 0.1235 -0.5080 -0.0519 31902TIP3 H152280 3.739 3.867 9.415 1.5745 -1.7985 -0.3403 31902TIP3 H252281 3.642 3.758 9.376 2.2072 -2.3880 -0.3108 31903TIP3 OH252282 5.715 1.601 12.947 -0.3957 -0.7222 -0.3975 31903TIP3 H152283 5.804 1.614 12.914 -0.3819 -2.7971 -1.3767 31903TIP3 H252284 5.662 1.583 12.869 -1.7329 0.6227 0.1550 31904TIP3 OH252285 11.461 5.548 11.252 0.1600 -0.2370 -0.0561 31904TIP3 H152286 11.402 5.623 11.257 -0.1429 -0.2907 -2.1132 31904TIP3 H252287 11.432 5.499 11.176 1.8259 -1.1849 -0.1408 31905TIP3 OH252288 8.796 4.534 11.174 -0.2889 -0.4813 0.7099 31905TIP3 H152289 8.859 4.528 11.246 -1.5665 -0.6718 1.8500 31905TIP3 H252290 8.774 4.443 11.155 -0.6115 -0.3981 0.6833 31906TIP3 OH252291 11.088 5.187 10.228 -0.0590 -0.5825 -0.3423 31906TIP3 H152292 11.138 5.218 10.152 -0.3775 -0.0654 -0.3459 31906TIP3 H252293 11.015 5.248 10.235 0.5716 0.0713 1.0622 31907TIP3 OH252294 7.248 8.225 10.389 -0.3385 0.4794 0.1754 31907TIP3 H152295 7.281 8.279 10.316 0.0401 0.7418 0.5419 31907TIP3 H252296 7.292 8.141 10.379 -1.5171 -0.0428 -0.8638 31908TIP3 OH252297 7.810 4.440 0.882 -0.3848 -0.0613 0.5417 31908TIP3 H152298 7.870 4.459 0.810 0.2426 0.8583 1.2836 31908TIP3 H252299 7.769 4.356 0.858 0.9346 -0.5325 -0.1447 31909TIP3 OH252300 2.927 8.943 0.936 0.3471 -0.1036 0.1754 31909TIP3 H152301 2.835 8.969 0.928 0.8090 1.4461 -0.5200 31909TIP3 H252302 2.924 8.854 0.971 -1.4147 -0.1160 0.0797 31910TIP3 OH252303 10.317 3.683 12.412 0.5653 -0.7089 0.3265 31910TIP3 H152304 10.250 3.746 12.441 0.3551 -1.4544 1.5370 31910TIP3 H252305 10.300 3.671 12.319 -1.8784 -1.8767 0.8373 31911TIP3 OH252306 9.340 3.442 9.478 0.0591 0.6618 0.5337 31911TIP3 H152307 9.347 3.368 9.418 0.2219 0.5820 0.6488 31911TIP3 H252308 9.271 3.417 9.539 0.5419 0.3303 0.9514 31912TIP3 OH252309 10.627 1.446 10.283 -0.5788 -0.1221 0.1813 31912TIP3 H152310 10.629 1.371 10.223 -2.4921 -0.5086 0.5339 31912TIP3 H252311 10.717 1.455 10.313 0.2653 -0.4478 -2.0752 31913TIP3 OH252312 5.477 4.884 2.859 -0.6927 0.3070 0.1835 31913TIP3 H152313 5.559 4.854 2.898 0.1735 0.5705 -1.3479 31913TIP3 H252314 5.498 4.971 2.823 -2.0439 1.0108 0.9981 31914TIP3 OH252315 8.141 5.202 2.090 -0.5246 -0.1491 0.2151 31914TIP3 H152316 8.091 5.207 2.009 -1.3198 -0.8102 0.6415 31914TIP3 H252317 8.208 5.135 2.073 -0.9558 -0.5929 0.2295 31915TIP3 OH252318 11.871 0.746 10.165 0.1472 0.6022 0.0722 31915TIP3 H152319 11.880 0.688 10.241 -2.3189 0.6339 0.4843 31915TIP3 H252320 11.836 0.827 10.201 2.2686 1.9359 -0.6877 31916TIP3 OH252321 0.695 6.487 1.836 0.0528 -0.3379 -0.1297 31916TIP3 H152322 0.749 6.518 1.763 1.1579 -2.3616 -0.2582 31916TIP3 H252323 0.757 6.462 1.903 -0.9231 0.5871 1.1752 31917TIP3 OH252324 6.258 9.470 3.473 0.0598 0.1381 -0.2609 31917TIP3 H152325 6.234 9.522 3.550 -0.6176 -2.2899 1.2855 31917TIP3 H252326 6.350 9.448 3.488 -0.1555 -0.5909 0.0614 31918TIP3 OH252327 11.511 1.780 9.522 0.1218 -0.4814 0.1323 31918TIP3 H152328 11.593 1.756 9.565 0.3194 -0.7400 -0.3828 31918TIP3 H252329 11.513 1.875 9.518 -0.3369 -0.3867 1.5356 31919TIP3 OH252330 1.270 11.861 2.537 -0.0894 0.5296 0.0649 31919TIP3 H152331 1.305 11.936 2.488 -0.7329 1.1895 0.6006 31919TIP3 H252332 1.296 11.878 2.628 1.6291 -0.9926 -0.0879 31920TIP3 OH252333 11.846 0.960 1.022 0.0464 0.0660 0.2502 31920TIP3 H152334 11.768 0.918 1.058 -0.8758 0.5911 -1.1100 31920TIP3 H252335 11.884 1.007 1.097 -2.0162 1.4192 0.5068 31921TIP3 OH252336 0.823 10.992 10.844 -0.5138 0.4522 -0.1764 31921TIP3 H152337 0.816 10.997 10.940 -3.6910 0.2253 -0.2863 31921TIP3 H252338 0.769 11.064 10.812 -0.7429 -0.3899 -1.8040 31922TIP3 OH252339 10.404 9.155 9.787 -0.3873 -0.0570 -0.0489 31922TIP3 H152340 10.332 9.155 9.850 0.4901 0.6662 0.9826 31922TIP3 H252341 10.432 9.064 9.782 0.1101 0.0015 1.3013 31923TIP3 OH252342 6.175 4.804 4.574 0.1287 -0.2738 -0.5342 31923TIP3 H152343 6.215 4.744 4.511 -0.0715 -1.7962 0.7122 31923TIP3 H252344 6.246 4.863 4.600 0.7386 -0.9470 -0.6559 31924TIP3 OH252345 8.157 0.755 10.484 -0.5121 0.4146 -0.5685 31924TIP3 H152346 8.149 0.782 10.393 -0.7089 2.5323 0.0398 31924TIP3 H252347 8.249 0.770 10.505 -0.7436 1.1154 -0.0615 31925TIP3 OH252348 0.896 3.428 0.464 -0.0547 -0.4076 -0.1540 31925TIP3 H152349 0.817 3.395 0.507 -0.8527 0.8558 -0.5674 31925TIP3 H252350 0.969 3.393 0.516 -0.8268 -2.3920 -0.3201 31926TIP3 OH252351 5.553 7.239 4.490 -0.1268 -0.2585 0.6056 31926TIP3 H152352 5.583 7.185 4.417 1.5917 1.4810 -0.0385 31926TIP3 H252353 5.631 7.252 4.543 -0.2736 2.2680 0.2885 31927TIP3 OH252354 10.883 7.597 3.755 -0.0663 -0.4666 -0.0777 31927TIP3 H152355 10.961 7.649 3.734 -0.9390 0.1997 -1.8304 31927TIP3 H252356 10.897 7.570 3.846 1.7525 0.4381 -0.0311 31928TIP3 OH252357 5.830 7.133 3.436 -0.0356 0.7366 -0.5936 31928TIP3 H152358 5.775 7.087 3.372 1.1353 -0.2896 -0.9078 31928TIP3 H252359 5.817 7.085 3.518 0.5505 0.3497 -0.7226 31929TIP3 OH252360 5.406 0.384 7.937 0.1361 -0.0050 -0.3817 31929TIP3 H152361 5.467 0.447 7.974 1.4888 0.1739 -2.7153 31929TIP3 H252362 5.323 0.401 7.982 0.9896 1.9919 0.5450 31930TIP3 OH252363 3.559 10.695 12.598 0.0296 0.0285 0.2680 31930TIP3 H152364 3.547 10.737 12.684 0.9574 0.5966 0.1302 31930TIP3 H252365 3.652 10.675 12.594 -0.2919 -1.5724 0.0906 31931TIP3 OH252366 3.410 9.321 9.716 0.4651 -0.2885 0.3438 31931TIP3 H152367 3.371 9.244 9.758 -0.8104 0.0239 -0.2262 31931TIP3 H252368 3.341 9.355 9.659 0.9974 1.3044 0.6020 31932TIP3 OH252369 8.173 8.105 4.189 0.2758 -0.1804 -0.2363 31932TIP3 H152370 8.142 8.029 4.237 -0.3225 -0.7421 -1.4741 31932TIP3 H252371 8.111 8.116 4.117 -0.0185 1.8605 0.2419 31933TIP3 OH252372 6.014 2.741 8.740 -0.1718 0.4697 0.2214 31933TIP3 H152373 6.060 2.806 8.792 0.2544 -0.1606 0.6406 31933TIP3 H252374 6.079 2.674 8.722 -0.5381 0.2770 -0.4274 31934TIP3 OH252375 10.276 10.625 4.138 -0.0102 -0.4030 0.3675 31934TIP3 H152376 10.303 10.614 4.230 -2.0017 -2.0407 0.8256 31934TIP3 H252377 10.236 10.541 4.115 -2.3950 1.0227 -1.0050 31935TIP3 OH252378 5.707 0.796 12.461 0.0982 0.1223 -0.2861 31935TIP3 H152379 5.773 0.755 12.516 -0.0977 -1.9847 -1.5132 31935TIP3 H252380 5.626 0.788 12.511 0.4582 1.1986 0.4979 31936TIP3 OH252381 1.425 2.807 11.377 -0.0706 0.2219 0.2385 31936TIP3 H152382 1.491 2.869 11.408 0.7388 -0.3595 -0.2720 31936TIP3 H252383 1.421 2.823 11.282 0.8385 -1.1098 -0.0563 31937TIP3 OH252384 6.523 5.391 12.208 0.9399 -0.2328 0.9380 31937TIP3 H152385 6.557 5.450 12.141 1.0456 0.7799 1.8671 31937TIP3 H252386 6.551 5.429 12.291 -0.1770 -0.8316 1.6178 31938TIP3 OH252387 3.248 8.566 9.415 0.1565 -0.2952 -0.3157 31938TIP3 H152388 3.285 8.636 9.360 -0.9162 0.7699 0.2527 31938TIP3 H252389 3.192 8.517 9.356 0.5568 -0.3915 -0.6194 31939TIP3 OH252390 3.875 3.425 3.967 0.0145 0.1525 0.2648 31939TIP3 H152391 3.839 3.477 4.039 -0.6223 0.6363 -0.3855 31939TIP3 H252392 3.817 3.350 3.959 0.1964 -0.0016 0.3773 31940TIP3 OH252393 10.952 10.302 11.870 0.4588 0.5609 0.0871 31940TIP3 H152394 10.991 10.240 11.932 1.4984 0.7324 -0.3660 31940TIP3 H252395 10.887 10.350 11.921 1.9005 1.3150 1.3098 31941TIP3 OH252396 5.993 8.991 8.918 -0.1582 0.3363 0.5817 31941TIP3 H152397 5.946 9.049 8.857 0.2131 -0.6168 -0.6423 31941TIP3 H252398 5.967 9.023 9.005 -0.4728 1.9259 -0.0471 31942TIP3 OH252399 0.863 4.109 2.368 -0.4382 0.0038 -0.4718 31942TIP3 H152400 0.906 4.024 2.359 -0.2702 0.1207 -0.7749 31942TIP3 H252401 0.832 4.130 2.281 -1.0409 -0.0381 -0.2687 31943TIP3 OH252402 3.304 2.434 1.308 0.0172 -0.0129 0.0457 31943TIP3 H152403 3.333 2.385 1.231 2.0721 1.1214 0.0342 31943TIP3 H252404 3.306 2.525 1.280 -0.2175 0.3433 1.1541 31944TIP3 OH252405 1.737 1.829 12.460 0.8979 0.0480 -0.0526 31944TIP3 H152406 1.720 1.922 12.444 0.0164 -0.2013 -0.6432 31944TIP3 H252407 1.831 1.824 12.476 1.8317 0.5038 -4.2055 31945TIP3 OH252408 5.524 2.040 2.843 0.2793 0.1901 0.1146 31945TIP3 H152409 5.573 1.970 2.887 -0.4080 0.0777 0.7239 31945TIP3 H252410 5.432 2.019 2.859 0.0555 1.1129 0.1247 31946TIP3 OH252411 4.829 11.673 4.555 -0.4165 0.5759 -0.3152 31946TIP3 H152412 4.762 11.722 4.603 2.6657 2.5400 2.4369 31946TIP3 H252413 4.820 11.583 4.586 0.4755 1.5144 3.0298 31947TIP3 OH252414 9.725 0.150 12.412 0.3138 0.6268 0.6308 31947TIP3 H152415 9.635 0.121 12.425 -0.9733 4.3363 1.4589 31947TIP3 H252416 9.730 0.167 12.318 0.8494 -1.3448 0.2631 31948TIP3 OH252417 2.244 4.628 9.556 -0.5032 0.5299 -0.2027 31948TIP3 H152418 2.196 4.546 9.549 -2.0136 1.3841 -0.4250 31948TIP3 H252419 2.318 4.609 9.613 -1.1845 -0.8145 0.2561 31949TIP3 OH252420 8.753 3.577 3.293 0.5312 0.6078 0.2316 31949TIP3 H152421 8.825 3.525 3.257 0.7093 0.1939 1.1368 31949TIP3 H252422 8.791 3.663 3.308 1.3536 -0.0300 2.1994 31950TIP3 OH252423 1.153 10.048 11.970 -0.1397 -0.2990 -0.2015 31950TIP3 H152424 1.155 10.103 12.048 0.5540 -1.5519 0.7130 31950TIP3 H252425 1.177 10.106 11.899 0.3010 0.6358 0.6784 31951TIP3 OH252426 0.947 0.597 12.191 0.0786 0.4305 1.1507 31951TIP3 H152427 0.902 0.649 12.124 0.2410 2.6860 2.6847 31951TIP3 H252428 0.879 0.582 12.258 -0.2502 -2.2965 0.3115 31952TIP3 OH252429 1.481 4.595 9.880 0.2020 0.1956 -0.0875 31952TIP3 H152430 1.488 4.654 9.804 -2.4157 0.1397 -0.4917 31952TIP3 H252431 1.436 4.648 9.946 -0.4846 -0.7559 0.2217 31953TIP3 OH252432 2.976 3.888 0.572 -0.5007 0.4659 0.2044 31953TIP3 H152433 2.897 3.941 0.563 -1.5176 -0.8477 1.0298 31953TIP3 H252434 3.002 3.899 0.664 0.2387 0.8262 -0.0404 31954TIP3 OH252435 9.491 9.213 12.765 0.7549 0.2132 0.6223 31954TIP3 H152436 9.528 9.167 12.840 1.4770 0.6815 0.5674 31954TIP3 H252437 9.555 9.198 12.695 0.6336 0.6806 0.4068 31955TIP3 OH252438 0.165 1.312 1.597 0.6626 -0.0696 -0.0509 31955TIP3 H152439 0.261 1.305 1.590 0.5864 0.0641 -1.5194 31955TIP3 H252440 0.135 1.321 1.507 -0.8067 -0.8630 0.3319 31956TIP3 OH252441 10.297 8.389 1.480 -0.4571 0.2952 -0.3077 31956TIP3 H152442 10.336 8.428 1.401 -0.1480 -2.1974 -1.4718 31956TIP3 H252443 10.231 8.328 1.448 0.0125 -1.1621 1.3123 31957TIP3 OH252444 0.634 0.100 2.336 -0.3045 0.2464 -0.3787 31957TIP3 H152445 0.599 0.150 2.410 -0.8290 -1.1650 0.3608 31957TIP3 H252446 0.724 0.080 2.361 -0.4008 -0.0039 -0.2201 31958TIP3 OH252447 5.418 10.428 3.116 0.7399 0.3550 -0.0621 31958TIP3 H152448 5.378 10.512 3.092 -0.7627 0.1011 1.3780 31958TIP3 H252449 5.505 10.431 3.077 0.3952 2.1977 -0.8048 31959TIP3 OH252450 11.830 8.749 0.757 -0.0130 0.0564 -0.4169 31959TIP3 H152451 11.817 8.673 0.814 -1.5649 -1.5487 -2.7411 31959TIP3 H252452 11.754 8.804 0.772 0.3504 0.4092 0.1567 31960TIP3 OH252453 3.630 5.119 3.041 -0.0044 0.1489 -0.5106 31960TIP3 H152454 3.557 5.149 2.987 0.2767 0.8598 -0.5132 31960TIP3 H252455 3.612 5.026 3.057 -0.6756 0.2085 -0.8760 31961TIP3 OH252456 8.377 2.020 2.619 -0.5718 0.2120 -0.2987 31961TIP3 H152457 8.439 1.961 2.662 -1.0792 -2.1212 -2.4894 31961TIP3 H252458 8.429 2.068 2.555 -0.6750 -0.3909 -0.8510 31962TIP3 OH252459 10.268 6.536 11.416 0.2711 -0.1373 -0.0204 31962TIP3 H152460 10.305 6.456 11.380 0.0220 0.0680 -0.7482 31962TIP3 H252461 10.247 6.515 11.507 0.4390 -0.8138 -0.1383 31963TIP3 OH252462 9.449 6.829 3.075 -0.1342 -0.1301 -0.0343 31963TIP3 H152463 9.441 6.912 3.029 -0.1176 -0.7332 -1.1527 31963TIP3 H252464 9.382 6.773 3.035 1.9811 -1.6854 -1.5951 31964TIP3 OH252465 2.247 9.284 2.766 0.2922 -0.3550 -0.2319 31964TIP3 H152466 2.246 9.294 2.861 0.0813 1.5905 -0.4104 31964TIP3 H252467 2.340 9.276 2.744 0.5967 2.2226 -0.0984 31965TIP3 OH252468 3.669 4.658 2.235 0.6965 0.4000 0.2166 31965TIP3 H152469 3.747 4.649 2.289 0.0162 2.4088 1.6580 31965TIP3 H252470 3.597 4.630 2.292 0.2872 -1.2542 -1.0267 31966TIP3 OH252471 0.547 7.565 10.533 -0.1437 0.2078 0.3049 31966TIP3 H152472 0.621 7.513 10.566 -0.5916 -1.2497 -0.8948 31966TIP3 H252473 0.471 7.507 10.542 -0.7974 0.9526 -0.3236 31967TIP3 OH252474 7.901 8.776 4.290 0.4269 0.2266 0.2190 31967TIP3 H152475 7.878 8.819 4.208 2.1407 1.6492 0.4226 31967TIP3 H252476 7.854 8.693 4.288 1.4213 -0.3722 -2.7841 31968TIP3 OH252477 1.880 1.757 9.859 -0.0457 0.6710 -0.6184 31968TIP3 H152478 1.927 1.684 9.819 0.0617 1.5936 -2.2605 31968TIP3 H252479 1.788 1.737 9.844 -0.1328 -0.2420 0.9906 31969TIP3 OH252480 4.171 11.743 11.308 0.4096 -0.1253 -0.6941 31969TIP3 H152481 4.251 11.694 11.326 -0.1079 -0.9815 -0.6633 31969TIP3 H252482 4.154 11.791 11.388 0.6324 -0.3129 -0.5324 31970TIP3 OH252483 0.029 6.005 2.255 0.5669 0.3226 0.0953 31970TIP3 H152484 0.119 6.009 2.289 0.7032 1.5135 -0.3721 31970TIP3 H252485 -0.025 6.002 2.334 1.0126 -0.7481 0.3844 31971TIP3 OH252486 8.967 1.089 2.840 0.2960 0.3241 0.0993 31971TIP3 H152487 9.056 1.115 2.861 1.5405 -2.0611 -1.6953 31971TIP3 H252488 8.921 1.171 2.822 2.4704 1.5462 -0.1277 31972TIP3 OH252489 11.640 10.272 9.923 0.0999 -0.0433 0.6206 31972TIP3 H152490 11.703 10.335 9.958 1.2134 -1.0290 0.4671 31972TIP3 H252491 11.560 10.323 9.909 0.7501 1.1691 1.1478 31973TIP3 OH252492 7.198 4.382 3.615 -0.0256 -0.9599 0.3592 31973TIP3 H152493 7.231 4.454 3.562 0.9663 -1.3929 0.3695 31973TIP3 H252494 7.260 4.311 3.600 -1.1177 -1.9018 0.1557 31974TIP3 OH252495 10.399 4.912 2.594 0.2769 -0.2312 0.2621 31974TIP3 H152496 10.464 4.940 2.531 2.3455 -0.2531 2.2641 31974TIP3 H252497 10.357 4.836 2.553 2.5956 -1.1823 -0.5171 31975TIP3 OH252498 3.196 2.819 8.300 0.3964 -0.6761 -0.0109 31975TIP3 H152499 3.197 2.738 8.249 1.6363 -0.6460 -0.0679 31975TIP3 H252500 3.107 2.853 8.289 0.5440 -0.7964 -1.9461 31976TIP3 OH252501 3.747 0.213 2.621 -0.4393 -0.3025 -0.0269 31976TIP3 H152502 3.700 0.224 2.538 0.2573 -0.5166 -0.4543 31976TIP3 H252503 3.688 0.160 2.675 -0.2904 -1.4060 -0.9068 31977TIP3 OH252504 9.071 10.526 2.996 0.5556 0.3951 -0.5166 31977TIP3 H152505 9.139 10.505 2.931 -0.0993 -1.0692 -0.7877 31977TIP3 H252506 9.024 10.600 2.959 1.7134 1.1308 -0.5454 31978TIP3 OH252507 7.624 0.411 0.164 -0.0329 0.6688 -0.2657 31978TIP3 H152508 7.554 0.377 0.108 0.2116 0.8358 -0.6704 31978TIP3 H252509 7.618 0.506 0.154 -0.4734 0.7391 0.5747 31979TIP3 OH252510 11.383 11.279 11.837 -0.0292 0.3540 0.7519 31979TIP3 H152511 11.309 11.226 11.806 0.5971 -0.2662 0.2704 31979TIP3 H252512 11.444 11.279 11.763 0.4722 0.8150 1.1644 31980TIP3 OH252513 0.546 10.202 12.114 -0.3690 0.5392 -0.3039 31980TIP3 H152514 0.615 10.161 12.062 0.5171 0.5290 0.8238 31980TIP3 H252515 0.593 10.256 12.178 -1.4291 0.9970 0.1259 31981TIP3 OH252516 6.006 2.664 2.918 0.0782 -0.4222 -0.4280 31981TIP3 H152517 5.966 2.736 2.967 0.7250 -0.2102 -0.2063 31981TIP3 H252518 5.932 2.609 2.892 -0.2896 -0.5118 0.7551 31982TIP3 OH252519 11.266 6.576 12.011 0.1369 0.3181 0.2364 31982TIP3 H152520 11.262 6.542 12.100 -1.0607 -0.5092 -0.1027 31982TIP3 H252521 11.192 6.637 12.005 1.8882 2.6264 0.6405 31983TIP3 OH252522 1.807 10.775 1.435 -0.5203 -0.4335 0.4675 31983TIP3 H152523 1.811 10.860 1.391 1.7492 -0.5547 0.3223 31983TIP3 H252524 1.864 10.785 1.511 1.6551 -2.4372 -0.7706 31984TIP3 OH252525 9.046 1.880 8.675 -0.4874 -0.4651 -0.6939 31984TIP3 H152526 9.023 1.893 8.583 -0.6596 0.8929 -0.4829 31984TIP3 H252527 8.976 1.825 8.710 -1.5919 0.7705 -0.8900 31985TIP3 OH252528 10.679 1.676 1.158 0.2630 -0.0457 0.2557 31985TIP3 H152529 10.685 1.602 1.097 2.7172 0.7059 -0.5157 31985TIP3 H252530 10.738 1.742 1.122 -1.2998 2.0628 1.3095 31986TIP3 OH252531 2.803 10.874 9.055 0.1524 0.1897 0.0730 31986TIP3 H152532 2.762 10.908 9.134 0.3887 -1.4286 0.9245 31986TIP3 H252533 2.896 10.867 9.077 0.3233 0.3325 -0.5785 31987TIP3 OH252534 0.503 0.496 2.607 0.3494 -0.3307 -0.4517 31987TIP3 H152535 0.567 0.558 2.643 -0.4283 -0.0689 0.5162 31987TIP3 H252536 0.435 0.491 2.674 -0.8706 -0.2629 -1.6559 31988TIP3 OH252537 8.211 9.771 13.006 0.4347 0.0639 0.0356 31988TIP3 H152538 8.235 9.738 12.919 -1.2294 1.4637 -1.0232 31988TIP3 H252539 8.123 9.735 13.021 0.7620 -0.2864 1.2320 31989TIP3 OH252540 5.727 1.045 1.050 -0.2264 -0.0954 -0.1403 31989TIP3 H152541 5.770 1.112 1.103 0.4794 0.3886 -1.2761 31989TIP3 H252542 5.777 1.045 0.968 -1.0278 -1.1067 -0.6403 31990TIP3 OH252543 6.743 0.054 1.428 -0.1482 -0.1785 0.6873 31990TIP3 H152544 6.664 0.066 1.375 0.3677 -0.9883 -0.3105 31990TIP3 H252545 6.715 -0.000 1.501 -0.0786 -2.6808 -0.9858 31991TIP3 OH252546 10.356 0.391 0.856 0.2972 0.5842 -0.4353 31991TIP3 H152547 10.381 0.303 0.885 -1.2362 0.1047 -0.4609 31991TIP3 H252548 10.413 0.450 0.905 1.5228 -0.4294 -0.6123 31992TIP3 OH252549 7.174 8.971 3.415 -0.6185 0.0650 -0.7028 31992TIP3 H152550 7.223 8.982 3.334 0.0148 0.0566 -0.3262 31992TIP3 H252551 7.238 8.988 3.484 -0.9396 -0.7412 -0.1947 31993TIP3 OH252552 8.148 3.855 9.258 -0.0216 -0.1870 -0.1259 31993TIP3 H152553 8.084 3.799 9.302 -0.8464 1.6002 1.1042 31993TIP3 H252554 8.103 3.884 9.178 -0.8268 1.0428 0.7206 31994TIP3 OH252555 10.793 11.483 3.171 0.3155 0.3912 -0.3762 31994TIP3 H152556 10.874 11.532 3.163 1.4559 -1.2714 0.3360 31994TIP3 H252557 10.788 11.459 3.264 -0.5341 -0.2418 -0.5699 31995TIP3 OH252558 8.210 7.335 12.722 0.0609 0.1491 -0.0167 31995TIP3 H152559 8.250 7.421 12.719 -1.2973 0.8009 -0.0086 31995TIP3 H252560 8.167 7.331 12.807 -2.8494 0.8768 -1.3451 31996TIP3 OH252561 0.864 1.274 10.838 0.1906 1.0448 -0.0714 31996TIP3 H152562 0.792 1.337 10.842 -0.6828 0.1219 -0.5940 31996TIP3 H252563 0.911 1.286 10.921 -0.2159 2.0654 0.0291 31997TIP3 OH252564 11.620 8.176 11.407 -0.1391 -0.2192 0.5777 31997TIP3 H152565 11.553 8.118 11.444 -0.7322 0.2532 0.2721 31997TIP3 H252566 11.702 8.130 11.422 -0.5183 -0.7623 1.0692 31998TIP3 OH252567 4.231 9.964 11.673 -0.0480 -0.1869 -0.1247 31998TIP3 H152568 4.188 9.928 11.751 1.5298 -0.7961 0.4970 31998TIP3 H252569 4.261 10.051 11.701 -0.1889 -0.0792 -0.3101 31999TIP3 OH252570 7.918 0.344 10.679 0.1749 0.6331 -0.1239 31999TIP3 H152571 7.824 0.325 10.673 0.0607 -0.1817 2.8814 31999TIP3 H252572 7.956 0.266 10.718 1.9530 1.3848 -0.2752 32000TIP3 OH252573 8.412 0.939 1.851 -0.0945 0.9804 -0.4096 32000TIP3 H152574 8.345 1.005 1.868 -1.8679 -0.0914 -2.6531 32000TIP3 H252575 8.429 0.946 1.757 2.5956 0.8308 0.0090 32001TIP3 OH252576 5.556 4.054 12.550 -0.3658 -0.0139 -0.9092 32001TIP3 H152577 5.465 4.081 12.567 0.2337 1.2838 0.4210 32001TIP3 H252578 5.550 4.002 12.470 -2.2650 0.1605 -0.9388 32002TIP3 OH252579 4.484 3.595 3.358 -0.0610 -0.2316 0.2172 32002TIP3 H152580 4.465 3.584 3.265 0.1252 -1.0119 0.2642 32002TIP3 H252581 4.493 3.505 3.392 0.6802 0.0534 0.8160 32003TIP3 OH252582 9.843 10.946 3.585 0.0797 -0.2258 0.5756 32003TIP3 H152583 9.784 10.893 3.531 -0.9106 0.6270 0.8002 32003TIP3 H252584 9.910 10.976 3.524 -0.1475 -0.5684 0.1515 32004TIP3 OH252585 4.665 0.767 3.081 -0.2184 0.9240 0.3393 32004TIP3 H152586 4.647 0.743 3.172 -0.0237 -0.0918 0.1214 32004TIP3 H252587 4.726 0.840 3.087 2.9684 -1.5884 1.0771 32005TIP3 OH252588 8.272 11.776 3.039 0.2315 0.5232 -0.8512 32005TIP3 H152589 8.207 11.745 2.976 -0.5567 -0.1621 0.2546 32005TIP3 H252590 8.221 11.818 3.108 0.9501 -0.0427 0.0527 32006TIP3 OH252591 6.049 8.294 10.057 0.0550 0.4494 -0.3814 32006TIP3 H152592 6.124 8.282 10.115 -0.4542 0.8566 0.3854 32006TIP3 H252593 5.989 8.350 10.107 -0.4308 0.7455 -1.2773 32007TIP3 OH252594 8.231 11.492 10.818 0.3638 0.7480 -0.1069 32007TIP3 H152595 8.164 11.452 10.762 1.1522 -1.0529 0.1663 32007TIP3 H252596 8.185 11.562 10.865 -1.2264 -0.2015 -0.1848 32008TIP3 OH252597 4.145 11.448 3.449 0.5075 -0.3507 -0.5937 32008TIP3 H152598 4.052 11.462 3.434 0.7860 0.7630 -1.4068 32008TIP3 H252599 4.155 11.352 3.446 -0.8426 -0.5909 1.1965 32009TIP3 OH252600 10.026 9.581 3.113 0.0375 0.1237 0.3576 32009TIP3 H152601 10.110 9.628 3.109 1.4587 -2.3187 -1.9487 32009TIP3 H252602 10.030 9.533 3.195 0.4471 0.8361 0.7633 32010TIP3 OH252603 7.106 7.300 12.139 0.2158 0.0607 0.5415 32010TIP3 H152604 7.051 7.228 12.171 0.4683 0.5194 2.0731 32010TIP3 H252605 7.191 7.286 12.181 0.4833 0.8419 0.2754 32011TIP3 OH252606 7.270 1.473 9.844 0.2868 0.5261 -0.5959 32011TIP3 H152607 7.335 1.472 9.774 1.0061 -0.1219 0.0568 32011TIP3 H252608 7.220 1.554 9.829 1.2011 1.0101 -1.1504 32012TIP3 OH252609 4.469 10.205 0.736 -0.3566 -0.3470 -0.0462 32012TIP3 H152610 4.414 10.131 0.709 1.2332 -1.5982 -0.0158 32012TIP3 H252611 4.557 10.180 0.709 0.2907 1.3550 0.3852 32013TIP3 OH252612 5.584 2.825 9.146 0.2828 0.3208 0.2709 32013TIP3 H152613 5.650 2.881 9.187 -2.3357 2.4298 1.9342 32013TIP3 H252614 5.510 2.884 9.128 -1.7198 -2.1454 -0.1392 32014TIP3 OH252615 4.543 4.610 1.424 0.0408 0.0158 -0.1445 32014TIP3 H152616 4.523 4.538 1.484 1.1155 0.4255 0.7544 32014TIP3 H252617 4.637 4.603 1.409 -0.0666 0.4670 -1.0765 32015TIP3 OH252618 1.197 5.435 3.274 0.2892 -0.0138 -0.4167 32015TIP3 H152619 1.170 5.492 3.347 3.5449 1.8333 -0.4766 32015TIP3 H252620 1.170 5.483 3.196 0.9591 0.3216 -0.4461 32016TIP3 OH252621 4.978 1.468 4.406 -0.0012 -0.6384 0.5728 32016TIP3 H152622 5.012 1.552 4.375 -1.4972 0.0264 0.6372 32016TIP3 H252623 5.056 1.415 4.420 1.1359 1.3225 2.2980 32017TIP3 OH252624 8.093 8.017 9.409 0.1244 0.0412 0.2146 32017TIP3 H152625 8.090 8.109 9.385 -0.2780 -0.0712 -0.1581 32017TIP3 H252626 8.184 8.002 9.435 -0.4438 1.3638 3.5405 32018TIP3 OH252627 6.941 5.546 1.523 0.1946 -0.0625 -0.4202 32018TIP3 H152628 7.025 5.569 1.563 0.4842 0.7352 -1.4313 32018TIP3 H252629 6.880 5.612 1.555 0.0292 -0.4187 0.0141 32019TIP3 OH252630 4.164 4.157 8.896 -0.2254 0.3503 -0.2625 32019TIP3 H152631 4.127 4.210 8.966 -4.6043 -0.9077 -1.3364 32019TIP3 H252632 4.165 4.215 8.820 1.5858 0.7994 0.0587 32020TIP3 OH252633 8.014 6.929 10.321 -0.4135 -0.5722 0.1964 32020TIP3 H152634 8.002 6.949 10.414 -1.6193 1.2595 -0.2910 32020TIP3 H252635 8.071 6.999 10.289 -0.0261 -1.1777 -0.4452 32021TIP3 OH252636 1.753 11.745 11.009 -0.5315 0.7103 0.1324 32021TIP3 H152637 1.826 11.794 11.046 0.2972 -0.4251 0.0494 32021TIP3 H252638 1.742 11.782 10.921 1.7529 -0.8292 -0.9233 32022TIP3 OH252639 7.431 3.618 5.375 -0.4543 0.3117 0.5526 32022TIP3 H152640 7.402 3.689 5.433 -1.0398 1.0192 -0.5616 32022TIP3 H252641 7.425 3.655 5.287 1.4414 -0.3760 0.0894 32023TIP3 OH252642 3.623 9.257 4.201 0.1237 -0.5321 0.1238 32023TIP3 H152643 3.633 9.163 4.208 -0.4191 -0.5285 1.0975 32023TIP3 H252644 3.649 9.291 4.286 -0.5917 0.1122 0.1018 32024TIP3 OH252645 10.927 5.326 12.580 0.1786 -0.0009 -0.0545 32024TIP3 H152646 10.849 5.380 12.566 0.5515 0.7150 0.5504 32024TIP3 H252647 10.981 5.344 12.503 1.2042 2.1260 1.0741 32025TIP3 OH252648 3.779 2.217 12.505 -0.2745 -0.5374 -0.1012 32025TIP3 H152649 3.815 2.305 12.502 -0.2719 -0.5634 -1.8423 32025TIP3 H252650 3.851 2.162 12.535 0.1898 -0.1614 -0.5179 32026TIP3 OH252651 7.658 6.507 3.445 0.7462 0.1395 0.6076 32026TIP3 H152652 7.718 6.453 3.497 1.9031 -0.0106 -0.8223 32026TIP3 H252653 7.709 6.532 3.368 -1.1805 -0.4232 -0.9311 32027TIP3 OH252654 7.672 10.667 11.492 0.0465 0.1433 -0.0644 32027TIP3 H152655 7.609 10.736 11.469 -0.8775 -0.2270 1.2310 32027TIP3 H252656 7.728 10.707 11.558 -0.6489 -0.3880 0.8729 32028TIP3 OH252657 4.477 6.733 3.989 -0.4801 -0.1478 0.0741 32028TIP3 H152658 4.553 6.760 3.938 -1.9995 -0.2028 -2.4236 32028TIP3 H252659 4.481 6.785 4.069 0.1883 2.7298 -1.6840 32029TIP3 OH252660 4.776 11.115 0.239 -0.0440 0.0236 -0.3967 32029TIP3 H152661 4.726 11.148 0.165 1.1397 0.2023 -1.1411 32029TIP3 H252662 4.864 11.102 0.205 0.5962 0.3572 1.0433 32030TIP3 OH252663 3.705 4.663 1.048 -0.0919 0.8293 0.1974 32030TIP3 H152664 3.794 4.677 1.015 -1.1175 2.9793 -2.0125 32030TIP3 H252665 3.649 4.677 0.972 -2.3285 -1.4330 1.3023 32031TIP3 OH252666 4.026 8.641 1.262 0.1003 0.0727 0.3118 32031TIP3 H152667 3.989 8.717 1.217 -0.3701 0.4657 1.3294 32031TIP3 H252668 4.036 8.575 1.193 -1.2204 0.4243 -0.2599 32032TIP3 OH252669 7.756 0.779 9.917 -0.0913 -1.1321 -0.3122 32032TIP3 H152670 7.718 0.839 9.982 1.4011 -0.1062 -0.3256 32032TIP3 H252671 7.785 0.837 9.846 3.2949 -1.5266 0.5853 32033TIP3 OH252672 3.032 10.312 4.003 -0.5089 -0.0495 -0.1928 32033TIP3 H152673 3.048 10.230 4.052 -0.0668 0.0379 -0.1820 32033TIP3 H252674 2.980 10.285 3.928 -0.3019 -0.3572 -0.2309 32034TIP3 OH252675 8.046 6.548 9.075 -0.3071 -0.0189 0.3564 32034TIP3 H152676 7.975 6.484 9.080 -0.4286 0.1555 1.0501 32034TIP3 H252677 8.088 6.532 8.991 1.3231 -2.7673 1.5762 32035TIP3 OH252678 6.183 1.691 9.571 -0.4771 0.7471 0.2040 32035TIP3 H152679 6.193 1.785 9.587 0.3491 0.9012 -1.0657 32035TIP3 H252680 6.272 1.656 9.584 -0.5704 0.3067 -0.3453 32036TIP3 OH252681 6.053 2.371 11.679 -0.3019 -0.1225 0.0505 32036TIP3 H152682 5.989 2.438 11.654 -1.3070 -1.0811 -0.0120 32036TIP3 H252683 6.007 2.288 11.666 0.4449 -0.7842 1.4305 32037TIP3 OH252684 9.028 5.874 2.406 -0.2595 -0.7484 -0.4205 32037TIP3 H152685 9.076 5.916 2.335 1.5799 -0.6211 0.8225 32037TIP3 H252686 8.956 5.935 2.426 0.7320 0.4875 -0.4776 32038TIP3 OH252687 11.625 10.774 4.418 -0.6543 -0.0856 0.0527 32038TIP3 H152688 11.627 10.862 4.454 2.2082 0.1566 -0.4633 32038TIP3 H252689 11.592 10.784 4.329 -2.0545 0.1773 0.5906 32039TIP3 OH252690 5.826 11.368 4.080 -0.0424 0.5822 0.0807 32039TIP3 H152691 5.754 11.404 4.132 -0.3796 -0.4371 0.3646 32039TIP3 H252692 5.787 11.349 3.995 0.6476 2.7611 -0.7740 32040TIP3 OH252693 8.094 11.775 12.001 -0.3333 0.8860 -0.5590 32040TIP3 H152694 8.183 11.775 11.967 -0.4212 1.6844 -0.8218 32040TIP3 H252695 8.048 11.841 11.948 -1.5291 -0.6883 -1.5694 32041TIP3 OH252696 1.183 7.690 11.407 -0.0775 0.1520 0.2599 32041TIP3 H152697 1.215 7.780 11.411 -0.1448 0.1429 1.3629 32041TIP3 H252698 1.228 7.646 11.479 -0.1813 -0.6545 -0.1590 32042TIP3 OH252699 11.645 5.980 3.052 0.5470 0.1776 -0.7901 32042TIP3 H152700 11.645 5.971 3.147 0.8462 1.6413 -0.6306 32042TIP3 H252701 11.736 5.998 3.029 0.7232 -1.5058 -1.5234 32043TIP3 OH252702 3.771 4.826 0.501 -0.0110 0.2239 -0.2232 32043TIP3 H152703 3.690 4.875 0.488 -1.3526 -2.0457 -1.0891 32043TIP3 H252704 3.744 4.748 0.550 2.0443 0.3629 1.2549 32044TIP3 OH252705 5.173 2.459 8.205 0.2917 0.4819 -0.0957 32044TIP3 H152706 5.188 2.543 8.162 -0.7374 1.3015 1.0612 32044TIP3 H252707 5.239 2.400 8.168 0.7223 1.6590 -1.2818 32045TIP3 OH252708 4.647 1.402 0.019 -0.1342 0.4363 -0.5009 32045TIP3 H152709 4.562 1.383 -0.019 0.2834 -1.3764 -0.5896 32045TIP3 H252710 4.666 1.328 0.077 0.6040 1.6540 0.9196 32046TIP3 OH252711 1.011 8.737 3.320 0.2650 0.0615 0.5091 32046TIP3 H152712 1.054 8.820 3.342 -0.6282 0.4322 0.9106 32046TIP3 H252713 0.924 8.743 3.361 0.0474 -0.9142 0.2226 32047TIP3 OH252714 4.745 3.641 1.362 0.0002 -0.0594 0.3654 32047TIP3 H152715 4.699 3.621 1.444 -1.3477 -1.9480 -0.7625 32047TIP3 H252716 4.687 3.701 1.316 0.8123 1.0948 0.7936 32048TIP3 OH252717 11.834 6.012 1.020 0.4673 -0.2589 -0.4148 32048TIP3 H152718 11.860 6.053 1.102 -0.6704 -0.3885 0.0367 32048TIP3 H252719 11.765 6.068 0.985 -0.4633 -1.2550 -0.2515 32049TIP3 OH252720 6.385 1.734 8.826 -0.3697 -0.5897 -0.3422 32049TIP3 H152721 6.470 1.742 8.870 0.3533 1.0907 -1.9348 32049TIP3 H252722 6.406 1.696 8.740 -1.6551 -2.9827 0.3019 32050TIP3 OH252723 3.923 5.505 1.285 -0.2886 0.0589 -0.3952 32050TIP3 H152724 4.007 5.530 1.246 -0.7658 2.2406 -0.1439 32050TIP3 H252725 3.945 5.477 1.373 0.2146 0.2902 -0.4428 32051TIP3 OH252726 11.245 5.070 11.900 0.1452 -0.2540 0.0156 32051TIP3 H152727 11.205 5.128 11.836 0.4475 0.6079 0.5931 32051TIP3 H252728 11.332 5.107 11.916 -0.1060 -0.1603 1.2805 32052TIP3 OH252729 2.288 3.963 4.331 -0.5337 0.1660 0.0384 32052TIP3 H152730 2.324 3.984 4.417 1.0016 0.0146 -0.5247 32052TIP3 H252731 2.272 4.048 4.290 -1.1781 0.2373 0.4278 32053TIP3 OH252732 4.098 3.777 12.540 -0.5808 -0.2192 0.6036 32053TIP3 H152733 4.193 3.789 12.543 -0.3151 -1.0005 -1.9470 32053TIP3 H252734 4.063 3.866 12.538 0.3273 0.1595 -1.3082 32054TIP3 OH252735 9.613 1.040 9.285 0.1605 -0.3161 0.2328 32054TIP3 H152736 9.613 1.098 9.361 -0.6252 -0.6012 0.4575 32054TIP3 H252737 9.685 0.979 9.301 -0.2692 -0.6394 0.9575 32055TIP3 OH252738 1.449 0.126 3.059 -0.5881 0.1989 -0.3444 32055TIP3 H152739 1.469 0.219 3.057 -1.6400 0.4252 -0.7595 32055TIP3 H252740 1.390 0.115 3.133 -2.3197 0.2701 -1.6560 32056TIP3 OH252741 1.683 4.023 0.942 -0.6792 0.0239 -0.1228 32056TIP3 H152742 1.748 4.041 0.873 0.0468 0.2846 0.6143 32056TIP3 H252743 1.626 3.957 0.904 0.1320 -0.3531 -0.7261 32057TIP3 OH252744 6.925 11.453 0.914 0.2694 1.0967 0.0625 32057TIP3 H152745 6.850 11.464 0.972 -0.4725 0.3957 -0.7434 32057TIP3 H252746 6.960 11.542 0.903 -1.3258 1.6837 -0.6980 32058TIP3 OH252747 11.130 9.125 12.441 0.8702 0.1347 0.6810 32058TIP3 H152748 11.146 9.102 12.533 1.1268 0.8402 0.8187 32058TIP3 H252749 11.212 9.105 12.396 0.8519 0.0929 0.6669 32059TIP3 OH252750 7.897 7.837 11.056 -0.3079 -0.1253 -1.0113 32059TIP3 H152751 7.955 7.784 11.000 -0.8827 -1.1847 -0.6347 32059TIP3 H252752 7.902 7.796 11.142 3.6781 3.7568 1.0178 32060TIP3 OH252753 10.326 8.814 9.210 0.0115 -0.1677 -0.1747 32060TIP3 H152754 10.247 8.868 9.215 -0.8143 -1.0903 -2.0758 32060TIP3 H252755 10.396 8.870 9.245 -1.2079 1.2116 0.1742 32061TIP3 OH252756 2.253 8.446 12.524 -0.0545 0.2937 0.4157 32061TIP3 H152757 2.297 8.456 12.439 0.5976 -0.1841 0.6817 32061TIP3 H252758 2.323 8.418 12.583 -1.0004 -2.0060 0.5281 32062TIP3 OH252759 6.070 0.500 12.334 -0.1505 -0.1848 -0.3897 32062TIP3 H152760 6.155 0.465 12.361 0.4624 1.6772 0.3304 32062TIP3 H252761 6.016 0.496 12.413 -1.3140 -2.8071 -1.2346 32063TIP3 OH252762 6.502 5.874 10.562 0.0465 0.2401 -0.0950 32063TIP3 H152763 6.450 5.881 10.482 -0.7445 -0.4028 0.3541 32063TIP3 H252764 6.586 5.915 10.539 1.1947 -3.0035 -2.3992 32064TIP3 OH252765 5.114 9.225 11.556 0.7411 0.5844 -0.4390 32064TIP3 H152766 5.154 9.257 11.475 0.7494 -0.7479 -0.9885 32064TIP3 H252767 5.042 9.169 11.526 0.5194 0.3714 0.4853 32065TIP3 OH252768 0.397 10.263 8.448 -0.1013 0.5300 -0.6643 32065TIP3 H152769 0.453 10.215 8.386 -0.1637 1.8419 -1.7804 32065TIP3 H252770 0.310 10.259 8.409 -0.7765 -1.1438 0.8614 32066TIP3 OH252771 2.676 8.655 3.294 -0.2736 -1.1422 -0.1704 32066TIP3 H152772 2.702 8.677 3.383 -1.2398 0.6933 -0.2775 32066TIP3 H252773 2.747 8.688 3.239 -0.8705 0.1460 -0.2095 32067TIP3 OH252774 0.473 1.462 11.060 -0.5019 -0.4765 -0.6489 32067TIP3 H152775 0.403 1.526 11.047 0.2568 0.6337 0.5901 32067TIP3 H252776 0.454 1.423 11.146 2.0602 2.0989 1.2477 32068TIP3 OH252777 9.989 11.778 1.356 0.2454 0.2279 -0.4662 32068TIP3 H152778 9.917 11.718 1.376 -0.6483 1.8180 1.4498 32068TIP3 H252779 10.068 11.725 1.366 -0.5817 -1.1429 -0.9414 32069TIP3 OH252780 3.302 9.160 1.263 0.6214 -0.1257 0.1524 32069TIP3 H152781 3.233 9.126 1.205 1.6669 -2.1365 -0.0126 32069TIP3 H252782 3.340 9.233 1.215 -1.1810 0.8537 0.1200 32070TIP3 OH252783 6.278 4.753 2.393 -0.1169 1.0646 0.3127 32070TIP3 H152784 6.246 4.835 2.356 2.0750 1.0511 -1.9273 32070TIP3 H252785 6.259 4.687 2.326 0.4471 0.2490 0.9345 32071TIP3 OH252786 7.743 6.786 10.530 0.2662 -0.5706 0.0953 32071TIP3 H152787 7.808 6.832 10.582 1.4081 0.1524 -1.8362 32071TIP3 H252788 7.665 6.840 10.535 0.3728 -0.4968 1.0014 32072TIP3 OH252789 3.838 8.429 11.755 -0.2567 0.4723 0.3380 32072TIP3 H152790 3.752 8.462 11.782 -0.2807 0.3969 0.3550 32072TIP3 H252791 3.863 8.369 11.825 -0.3103 0.2905 0.2009 32073TIP3 OH252792 3.666 2.865 4.064 0.0401 -0.6507 0.1134 32073TIP3 H152793 3.704 2.902 3.984 2.2344 0.1882 1.4388 32073TIP3 H252794 3.572 2.873 4.052 0.3360 0.7274 -1.7803 32074TIP3 OH252795 8.892 10.113 3.959 -0.9058 -0.1374 0.6715 32074TIP3 H152796 8.834 10.148 4.027 0.1270 1.5197 0.7568 32074TIP3 H252797 8.834 10.095 3.885 -1.9291 -1.2223 1.6945 32075TIP3 OH252798 0.524 0.975 8.337 -0.5629 -0.1585 -0.6773 32075TIP3 H152799 0.610 1.015 8.346 0.0756 -1.5019 -0.4978 32075TIP3 H252800 0.466 1.029 8.391 0.4996 -0.1753 0.5212 32076TIP3 OH252801 3.493 6.609 9.469 -0.6748 0.0566 0.2070 32076TIP3 H152802 3.568 6.660 9.437 -1.4813 0.4968 -1.0744 32076TIP3 H252803 3.529 6.523 9.491 0.0197 -0.1569 -1.6199 32077TIP3 OH252804 3.253 9.228 11.671 0.1139 0.4191 -0.0808 32077TIP3 H152805 3.296 9.145 11.652 -0.3689 0.0348 0.4908 32077TIP3 H252806 3.322 9.294 11.658 1.2174 -0.2654 1.9334 32078TIP3 OH252807 10.034 10.022 2.643 0.0936 -0.3495 0.7360 32078TIP3 H152808 10.072 9.964 2.578 -2.5853 -0.6920 -0.6553 32078TIP3 H252809 9.989 9.964 2.704 0.7732 0.0853 1.6732 32079TIP3 OH252810 11.753 2.935 10.340 -0.6191 -0.0018 -0.0108 32079TIP3 H152811 11.826 2.971 10.391 -0.2036 -1.3515 0.3754 32079TIP3 H252812 11.776 2.955 10.249 0.6461 -1.0778 0.0371 32080TIP3 OH252813 6.014 10.256 10.515 -0.1750 -0.3735 0.0753 32080TIP3 H152814 5.928 10.296 10.508 0.4180 0.8023 -0.8166 32080TIP3 H252815 6.060 10.308 10.580 -0.4676 -1.6833 1.3908 32081TIP3 OH252816 10.174 5.838 1.161 0.6252 -0.2519 -0.3551 32081TIP3 H152817 10.149 5.771 1.097 0.4210 0.7271 -1.3321 32081TIP3 H252818 10.232 5.897 1.113 0.5419 0.4502 0.3805 32082TIP3 OH252819 1.353 4.996 10.603 -0.6350 -0.0855 -0.2261 32082TIP3 H152820 1.361 4.901 10.601 -2.4728 -0.2583 -0.4388 32082TIP3 H252821 1.283 5.016 10.541 -0.4807 1.3822 0.0386 32083TIP3 OH252822 3.516 7.776 7.976 -0.6488 -0.1410 -0.0743 32083TIP3 H152823 3.483 7.687 7.989 0.1680 -0.6025 -1.0377 32083TIP3 H252824 3.606 7.763 7.944 -0.9485 0.9985 -1.4518 32084TIP3 OH252825 2.641 7.863 0.147 -0.1284 -0.3114 0.9624 32084TIP3 H152826 2.694 7.842 0.223 -0.5885 2.5630 2.2155 32084TIP3 H252827 2.554 7.831 0.168 -0.2697 0.5344 1.7351 32085TIP3 OH252828 5.495 2.638 9.364 -0.5656 0.1600 -0.2677 32085TIP3 H152829 5.474 2.690 9.286 2.0471 1.7433 -0.0767 32085TIP3 H252830 5.421 2.651 9.422 -0.4702 3.0279 -0.6182 32086TIP3 OH252831 0.101 8.631 12.904 -0.0532 -0.1420 -0.2956 32086TIP3 H152832 0.183 8.639 12.855 0.3652 -2.4214 -0.0917 32086TIP3 H252833 0.038 8.600 12.838 -0.1662 -0.5826 0.0170 32087TIP3 OH252834 0.606 4.614 1.609 -0.2841 -0.6234 -0.7725 32087TIP3 H152835 0.576 4.619 1.518 -1.5241 3.0654 -0.3077 32087TIP3 H252836 0.701 4.603 1.602 -0.4897 -1.6535 -2.4620 32088TIP3 OH252837 0.070 4.700 0.736 -0.2198 -0.8200 -0.6445 32088TIP3 H152838 0.029 4.785 0.753 0.0200 -0.5930 -1.1539 32088TIP3 H252839 0.043 4.645 0.809 0.1081 -0.1278 0.0261 32089TIP3 OH252840 10.166 8.412 9.126 -0.7845 0.2891 0.3981 32089TIP3 H152841 10.210 8.328 9.116 -0.8353 0.2963 0.0940 32089TIP3 H252842 10.237 8.475 9.140 -0.8042 0.0522 1.6647 32090TIP3 OH252843 3.719 3.818 2.894 0.0092 -0.2648 0.5143 32090TIP3 H152844 3.763 3.878 2.834 -0.3567 -0.1053 0.4026 32090TIP3 H252845 3.631 3.807 2.857 0.4960 -1.9696 -0.2563 32091TIP3 OH252846 3.041 9.515 2.979 -0.0180 0.1581 -0.6618 32091TIP3 H152847 3.132 9.487 2.983 -0.0567 0.1455 0.5431 32091TIP3 H252848 3.003 9.462 2.909 0.9272 0.2752 -1.2752 32092TIP3 OH252849 11.479 4.422 12.242 -0.4051 -0.2980 -0.3792 32092TIP3 H152850 11.538 4.347 12.248 1.1971 1.0399 2.2081 32092TIP3 H252851 11.424 4.403 12.165 0.9151 -3.3480 -0.7139 32093TIP3 OH252852 10.112 2.915 8.886 -0.1987 -0.2119 0.1462 32093TIP3 H152853 10.162 2.970 8.826 0.2902 -0.5058 0.2735 32093TIP3 H252854 10.037 2.968 8.912 -0.7902 -0.3351 -1.2686 32094TIP3 OH252855 3.694 0.972 3.568 -0.5565 0.6603 -0.0068 32094TIP3 H152856 3.672 0.902 3.629 0.9535 1.5362 1.6185 32094TIP3 H252857 3.761 0.934 3.510 -0.1880 0.5613 0.4806 32095TIP3 OH252858 9.874 5.707 9.112 -0.1368 0.6225 -0.1009 32095TIP3 H152859 9.792 5.709 9.063 -0.4890 -0.3063 0.4276 32095TIP3 H252860 9.923 5.783 9.080 -0.7432 0.5651 -1.2009 32096TIP3 OH252861 8.270 6.250 10.864 0.0388 0.6361 -0.3548 32096TIP3 H152862 8.198 6.291 10.912 -1.0662 -1.4977 -0.0717 32096TIP3 H252863 8.237 6.242 10.774 1.1449 2.3797 -0.9638 32097TIP3 OH252864 5.478 1.294 12.931 0.6502 0.0679 -0.2114 32097TIP3 H152865 5.498 1.355 12.860 -0.9920 0.6483 -0.2253 32097TIP3 H252866 5.526 1.214 12.908 0.5888 0.4235 -1.7081 32098TIP3 OH252867 3.328 0.236 12.421 -0.0301 -0.3576 0.2401 32098TIP3 H152868 3.276 0.180 12.480 -0.3611 -0.3107 -0.0022 32098TIP3 H252869 3.289 0.322 12.431 -1.2334 -0.6737 -1.3376 32099TIP3 OH252870 11.217 5.739 11.253 0.0406 -0.2862 -0.2752 32099TIP3 H152871 11.177 5.749 11.167 0.5774 1.8037 -0.3432 32099TIP3 H252872 11.181 5.811 11.305 2.5566 0.8394 0.0620 32100TIP3 OH252873 7.661 0.712 11.292 -0.5827 -0.3517 -0.9210 32100TIP3 H152874 7.673 0.632 11.241 -2.1114 -0.8980 -0.4557 32100TIP3 H252875 7.623 0.683 11.375 -0.5605 0.7969 -0.4915 32101TIP3 OH252876 7.843 2.220 11.769 0.3162 0.5673 0.0109 32101TIP3 H152877 7.875 2.245 11.682 1.9440 0.5787 0.5876 32101TIP3 H252878 7.862 2.295 11.824 -0.7554 0.5761 0.3940 32102TIP3 OH252879 5.634 6.415 10.560 -0.7441 0.4608 0.0642 32102TIP3 H152880 5.574 6.483 10.528 -0.7306 0.4194 -0.0493 32102TIP3 H252881 5.711 6.464 10.591 0.4009 0.3692 -2.4355 32103TIP3 OH252882 2.292 9.147 5.086 0.1456 0.1767 0.3490 32103TIP3 H152883 2.371 9.194 5.058 0.3516 -0.5698 -0.3837 32103TIP3 H252884 2.232 9.216 5.116 0.5073 0.9033 -0.5276 32104TIP3 OH252885 5.035 8.185 4.045 -0.2138 -0.1027 -0.0133 32104TIP3 H152886 5.076 8.230 4.119 -0.3009 1.0566 -0.6394 32104TIP3 H252887 5.054 8.092 4.059 1.1767 0.2549 0.5877 32105TIP3 OH252888 8.370 3.297 9.461 -0.4718 0.2582 -0.9514 32105TIP3 H152889 8.305 3.335 9.520 0.6255 -0.4161 0.7526 32105TIP3 H252890 8.388 3.210 9.497 1.8146 0.6616 -0.9701 32106TIP3 OH252891 10.912 10.237 4.155 0.1566 -0.0068 0.2036 32106TIP3 H152892 10.911 10.273 4.066 -0.8946 0.1638 0.2775 32106TIP3 H252893 10.827 10.195 4.164 0.6156 -0.8145 0.8152 32107TIP3 OH252894 2.118 9.081 2.130 -0.1018 0.3211 -0.3441 32107TIP3 H152895 2.166 9.010 2.174 2.6107 1.0222 -1.9801 32107TIP3 H252896 2.061 9.036 2.068 0.5770 -0.5031 -0.3928 32108TIP3 OH252897 3.021 10.284 10.914 0.3640 -0.0201 0.1957 32108TIP3 H152898 2.999 10.368 10.953 0.2587 -0.2177 0.5642 32108TIP3 H252899 3.041 10.304 10.822 1.1928 0.5236 0.4957 32109TIP3 OH252900 2.522 0.503 9.641 0.5714 0.2453 1.0385 32109TIP3 H152901 2.490 0.454 9.565 1.3501 -1.3753 1.7075 32109TIP3 H252902 2.491 0.453 9.716 0.5091 1.3752 1.7880 32110TIP3 OH252903 0.676 8.740 1.604 0.6491 0.6452 0.0052 32110TIP3 H152904 0.669 8.670 1.668 -1.8142 0.1101 -0.7630 32110TIP3 H252905 0.760 8.782 1.624 0.9542 -0.8283 2.1650 32111TIP3 OH252906 8.558 3.128 11.032 -0.1129 0.0261 -0.3122 32111TIP3 H152907 8.480 3.183 11.040 -1.1801 -1.4961 0.3419 32111TIP3 H252908 8.564 3.108 10.938 -0.3108 0.4356 -0.4137 32112TIP3 OH252909 10.149 8.337 1.245 0.2153 0.3383 0.2364 32112TIP3 H152910 10.128 8.308 1.156 -0.5908 2.3381 -0.2776 32112TIP3 H252911 10.075 8.309 1.298 0.9283 -1.3117 0.4346 32113TIP3 OH252912 5.886 3.102 4.793 -0.2353 -0.2336 -0.0725 32113TIP3 H152913 5.911 3.194 4.789 -2.4047 0.4276 -0.1527 32113TIP3 H252914 5.820 3.099 4.863 -1.0202 -1.4795 -0.8223 32114TIP3 OH252915 5.457 1.076 2.242 -0.1044 -0.1161 0.1664 32114TIP3 H152916 5.450 1.171 2.252 -1.7718 -0.2360 0.2984 32114TIP3 H252917 5.396 1.055 2.171 -2.6429 -1.4947 2.5688 32115TIP3 OH252918 2.801 7.114 4.634 0.3618 -0.0028 0.3604 32115TIP3 H152919 2.714 7.116 4.596 0.4306 0.4257 0.2243 32115TIP3 H252920 2.803 7.033 4.686 -0.4919 0.5472 1.2758 32116TIP3 OH252921 10.993 7.380 10.745 0.2888 0.3922 -0.3362 32116TIP3 H152922 10.910 7.353 10.783 0.5861 0.2514 0.2327 32116TIP3 H252923 11.042 7.298 10.733 1.6938 0.6714 2.5727 32117TIP3 OH252924 2.559 1.622 2.030 -1.1543 0.0553 -0.1147 32117TIP3 H152925 2.544 1.536 1.991 2.5448 -0.6533 -0.3601 32117TIP3 H252926 2.564 1.682 1.956 -0.3433 -0.1759 -0.2590 32118TIP3 OH252927 0.972 3.716 1.078 0.2556 -0.4141 0.1198 32118TIP3 H152928 1.000 3.680 0.994 0.3158 0.1885 -0.1220 32118TIP3 H252929 0.959 3.809 1.061 1.9055 0.0554 1.1658 32119TIP3 OH252930 2.105 5.902 12.532 0.0318 -0.3383 0.1659 32119TIP3 H152931 2.192 5.893 12.570 0.7001 0.3836 -1.1293 32119TIP3 H252932 2.089 5.996 12.530 0.8362 -0.1515 -2.9505 32120TIP3 OH252933 4.145 6.186 2.814 1.0328 -0.7734 0.0008 32120TIP3 H152934 4.191 6.269 2.822 1.4150 -1.0715 1.2029 32120TIP3 H252935 4.102 6.174 2.899 0.8563 -1.7283 -0.2065 32121TIP3 OH252936 6.558 10.586 3.148 -0.2308 0.1708 -0.7886 32121TIP3 H152937 6.547 10.518 3.082 -4.9077 -0.5583 0.3857 32121TIP3 H252938 6.534 10.544 3.231 -1.1731 2.6711 0.3068 32122TIP3 OH252939 6.963 5.383 3.620 0.3826 0.0969 -0.2316 32122TIP3 H152940 6.985 5.422 3.535 2.2630 1.5576 0.8308 32122TIP3 H252941 6.932 5.457 3.672 -0.7298 -0.7820 0.3783 32123TIP3 OH252942 5.793 3.214 2.704 0.1682 -0.0484 0.1789 32123TIP3 H152943 5.821 3.257 2.784 0.5853 -0.0403 0.0317 32123TIP3 H252944 5.701 3.240 2.692 0.6032 1.3407 -0.2677 32124TIP3 OH252945 6.084 7.811 9.070 0.3873 -0.2281 0.2016 32124TIP3 H152946 6.146 7.836 9.138 1.1109 -0.4880 -0.3470 32124TIP3 H252947 6.122 7.732 9.030 0.8677 0.8521 -1.6105 32125TIP3 OH252948 5.137 2.770 2.249 -0.5370 0.0343 -0.3146 32125TIP3 H152949 5.189 2.696 2.280 -0.1641 1.0627 1.6876 32125TIP3 H252950 5.048 2.735 2.239 -0.2149 -0.8438 -0.1542 32126TIP3 OH252951 9.733 8.772 4.779 0.2746 -0.3240 1.3023 32126TIP3 H152952 9.746 8.678 4.782 -0.4403 -0.4467 0.8988 32126TIP3 H252953 9.662 8.789 4.841 -1.6453 -0.4630 -0.7311 32127TIP3 OH252954 11.714 2.863 1.996 0.2699 -0.1262 -0.3195 32127TIP3 H152955 11.659 2.785 1.988 0.0250 0.1305 -1.3027 32127TIP3 H252956 11.668 2.919 2.058 0.5602 -0.8419 0.5671 32128TIP3 OH252957 1.752 2.810 2.365 -0.7023 0.0077 0.1598 32128TIP3 H152958 1.684 2.827 2.299 -0.1295 1.0843 -0.1636 32128TIP3 H252959 1.809 2.745 2.323 -1.7774 -1.2725 0.6216 32129TIP3 OH252960 1.360 8.521 11.473 0.2761 0.5462 0.1026 32129TIP3 H152961 1.343 8.528 11.379 0.0861 1.1300 0.1784 32129TIP3 H252962 1.427 8.453 11.481 0.7098 0.9067 -0.4964 32130TIP3 OH252963 7.736 9.164 8.469 0.9463 -0.5535 -0.5928 32130TIP3 H152964 7.801 9.232 8.454 -0.5997 1.3356 0.8271 32130TIP3 H252965 7.747 9.103 8.395 2.7638 0.9071 -1.5955 32131TIP3 OH252966 8.989 5.020 9.617 0.0065 -0.0826 -0.5194 32131TIP3 H152967 9.065 5.069 9.649 0.1159 -0.6097 0.0467 32131TIP3 H252968 8.914 5.061 9.659 -0.1523 1.1839 -1.9724 32132TIP3 OH252969 3.957 8.225 8.621 -0.0321 0.2669 -0.4296 32132TIP3 H152970 4.030 8.179 8.662 0.1066 -0.0244 -0.9872 32132TIP3 H252971 3.985 8.236 8.530 -0.0025 1.5786 -0.2812 32133TIP3 OH252972 1.441 6.585 0.856 -0.2752 -0.2978 0.4611 32133TIP3 H152973 1.410 6.630 0.935 -0.6103 -1.1621 0.8387 32133TIP3 H252974 1.371 6.522 0.835 0.4176 -1.0253 0.2728 32134TIP3 OH252975 10.696 4.215 10.446 0.1661 0.0374 -0.2185 32134TIP3 H152976 10.750 4.176 10.515 0.6520 1.0868 0.0142 32134TIP3 H252977 10.611 4.172 10.455 0.6440 -0.8615 0.1101 32135TIP3 OH252978 3.713 1.652 8.756 0.1118 -0.1842 -0.2278 32135TIP3 H152979 3.799 1.611 8.744 0.8708 1.7354 -2.0478 32135TIP3 H252980 3.670 1.599 8.823 2.7277 -1.1590 0.8128 32136TIP3 OH252981 3.356 10.345 2.119 0.2635 -0.0209 0.6285 32136TIP3 H152982 3.367 10.392 2.202 -1.0698 -2.2291 2.1761 32136TIP3 H252983 3.380 10.254 2.139 -1.7092 -0.9648 -0.9006 32137TIP3 OH252984 4.193 0.626 0.173 0.2230 -0.3422 -0.4146 32137TIP3 H152985 4.281 0.640 0.140 0.6426 0.5747 1.0013 32137TIP3 H252986 4.183 0.690 0.243 0.2708 -3.5590 2.8505 32138TIP3 OH252987 0.926 3.635 10.017 0.7083 0.3295 -0.1750 32138TIP3 H152988 0.952 3.608 10.105 -1.3876 0.5740 0.5816 32138TIP3 H252989 0.973 3.717 10.002 -0.1685 1.1912 1.4587 32139TIP3 OH252990 11.267 3.979 12.057 0.2253 -0.4782 0.3916 32139TIP3 H152991 11.220 4.040 12.114 0.5928 0.4973 -0.3164 32139TIP3 H252992 11.303 3.913 12.116 -0.0373 0.0910 1.1973 32140TIP3 OH252993 2.730 4.305 8.704 0.0609 -0.2158 -0.0933 32140TIP3 H152994 2.815 4.265 8.723 0.0701 -0.5940 -0.8629 32140TIP3 H252995 2.713 4.281 8.613 -0.2944 0.9042 -0.3352 32141TIP3 OH252996 10.674 8.431 2.645 -0.3303 0.4993 -0.0160 32141TIP3 H152997 10.619 8.421 2.723 -0.9992 1.8263 -0.2802 32141TIP3 H252998 10.763 8.438 2.680 -0.4896 -0.0982 0.5339 32142TIP3 OH252999 3.564 2.671 1.365 -0.3362 -0.4653 -0.0815 32142TIP3 H153000 3.566 2.733 1.438 -0.3714 0.2857 -0.7091 32142TIP3 H253001 3.474 2.676 1.332 -0.1973 -0.4589 -0.4637 32143TIP3 OH253002 4.793 6.921 0.769 -0.9915 -0.0809 -0.1824 32143TIP3 H153003 4.753 6.852 0.821 0.4870 -0.3017 0.6832 32143TIP3 H253004 4.721 6.982 0.753 -2.0757 -1.2757 -0.0836 32144TIP3 OH253005 5.987 8.398 4.167 -0.2928 0.5349 -0.4429 32144TIP3 H153006 6.038 8.325 4.132 0.4700 1.1122 -0.5502 32144TIP3 H253007 5.991 8.465 4.099 -0.4846 0.9065 -0.0926 32145TIP3 OH253008 3.046 0.444 10.112 -0.4013 0.1752 -0.1191 32145TIP3 H153009 3.103 0.367 10.121 -0.7319 -0.0383 0.1409 32145TIP3 H253010 2.961 0.409 10.086 -0.7144 0.4025 0.5847 32146TIP3 OH253011 7.716 4.008 0.033 -0.5083 0.8754 -0.3923 32146TIP3 H153012 7.737 3.990 0.125 -0.6672 -0.2437 -0.5533 32146TIP3 H253013 7.676 4.094 0.034 -0.6886 0.8011 0.6188 32147TIP3 OH253014 4.845 2.698 11.935 -0.5712 -0.1010 0.1402 32147TIP3 H153015 4.890 2.636 11.992 -0.4783 -0.0922 0.0766 32147TIP3 H253016 4.875 2.676 11.847 0.8624 1.1790 0.2705 32148TIP3 OH253017 0.090 9.962 0.826 0.2582 0.1293 0.5733 32148TIP3 H153018 0.018 9.990 0.769 0.5682 1.5395 0.8382 32148TIP3 H253019 0.047 9.923 0.902 -0.2122 0.3045 0.4011 32149TIP3 OH253020 11.470 7.117 2.099 0.1724 -0.0114 0.3893 32149TIP3 H153021 11.473 7.067 2.017 1.1772 0.9673 -0.1832 32149TIP3 H253022 11.379 7.147 2.105 0.4283 1.1289 -1.1206 32150TIP3 OH253023 11.634 2.676 10.292 0.0928 0.0542 0.1808 32150TIP3 H153024 11.571 2.744 10.268 1.4886 1.1203 -0.6105 32150TIP3 H253025 11.699 2.722 10.345 -0.0451 -1.1475 1.4473 32151TIP3 OH253026 5.819 3.467 1.846 0.0947 0.4589 0.0459 32151TIP3 H153027 5.797 3.375 1.861 2.7108 -0.6194 -1.8948 32151TIP3 H253028 5.763 3.493 1.773 -0.0687 0.1279 0.0475 32152TIP3 OH253029 3.164 0.409 11.998 -0.1602 -0.7720 -0.6011 32152TIP3 H153030 3.082 0.457 12.010 0.1537 -0.8820 3.1415 32152TIP3 H253031 3.214 0.463 11.937 -1.4675 1.4806 0.1776 32153TIP3 OH253032 2.430 2.213 1.899 -0.5096 0.7960 0.0552 32153TIP3 H153033 2.477 2.173 1.826 -1.5340 0.8898 -0.6937 32153TIP3 H253034 2.440 2.307 1.885 0.5542 0.8234 0.9058 32154TIP3 OH253035 5.271 10.846 11.152 -0.1484 -0.2676 -0.1270 32154TIP3 H153036 5.339 10.911 11.172 -2.0574 1.3749 1.4599 32154TIP3 H253037 5.298 10.768 11.201 1.4202 -0.2253 -0.8644 32155TIP3 OH253038 0.093 3.156 10.156 0.6894 -0.2531 -0.3386 32155TIP3 H153039 0.116 3.188 10.069 2.1284 0.7322 0.3888 32155TIP3 H253040 0.174 3.158 10.205 -0.0885 -0.8784 1.0256 32156TIP3 OH253041 2.684 2.073 0.980 -0.4640 0.3184 0.7986 32156TIP3 H153042 2.611 2.117 0.936 -0.0279 0.6869 0.4290 32156TIP3 H253043 2.747 2.056 0.910 -0.0824 0.2377 1.1572 32157TIP3 OH253044 8.753 9.867 9.266 0.6943 0.2078 0.3201 32157TIP3 H153045 8.691 9.931 9.230 0.1158 0.1187 1.1209 32157TIP3 H253046 8.839 9.898 9.238 0.2622 -0.0314 -1.3813 32158TIP3 OH253047 10.499 11.444 4.461 -0.2149 0.7887 -0.5643 32158TIP3 H153048 10.473 11.485 4.543 -0.5907 1.2175 -0.8878 32158TIP3 H253049 10.565 11.380 4.486 -2.0632 -0.8432 0.3627 32159TIP3 OH253050 6.382 6.222 0.343 -0.1464 0.4085 0.1679 32159TIP3 H153051 6.397 6.231 0.249 -2.9620 1.6806 -0.2715 32159TIP3 H253052 6.461 6.258 0.383 0.4185 1.4496 -1.7210 32160TIP3 OH253053 1.032 2.611 4.221 0.0898 -0.5245 0.2867 32160TIP3 H153054 1.083 2.571 4.292 -1.0866 -0.1525 1.3719 32160TIP3 H253055 1.032 2.704 4.241 -1.1623 -0.5363 0.4213 32161TIP3 OH253056 1.081 6.227 0.047 -0.7281 -0.5982 0.2411 32161TIP3 H153057 1.171 6.215 0.077 -1.1797 -1.3386 1.3625 32161TIP3 H253058 1.036 6.148 0.076 -1.7446 -0.2293 -0.3098 32162TIP3 OH253059 2.016 9.188 0.738 -0.1855 -0.1306 0.3125 32162TIP3 H153060 1.956 9.243 0.790 0.4707 0.0639 0.8942 32162TIP3 H253061 2.100 9.195 0.785 0.6624 0.7705 -1.2718 32163TIP3 OH253062 1.527 9.440 9.320 0.7529 0.4326 -0.1545 32163TIP3 H153063 1.548 9.419 9.411 1.7969 0.8912 -0.2807 32163TIP3 H253064 1.574 9.375 9.269 0.2819 0.2627 -0.3741 32164TIP3 OH253065 4.691 1.094 0.498 -0.2108 -0.2995 -0.0804 32164TIP3 H153066 4.695 1.068 0.406 -2.2007 1.6927 -0.8290 32164TIP3 H253067 4.715 1.187 0.497 0.5073 -0.4448 1.5428 32165TIP3 OH253068 2.390 0.987 11.116 -0.4011 0.0885 0.4077 32165TIP3 H153069 2.472 1.036 11.107 -0.4289 -0.0676 -0.8798 32165TIP3 H253070 2.347 1.027 11.191 0.3566 0.9047 0.4332 32166TIP3 OH253071 0.761 7.114 10.132 0.5781 -0.5665 0.2546 32166TIP3 H153072 0.822 7.071 10.193 0.5460 -0.9803 0.0033 32166TIP3 H253073 0.765 7.206 10.155 -0.3902 -0.8502 1.7592 32167TIP3 OH253074 11.810 9.032 4.580 0.9826 -0.0291 0.1690 32167TIP3 H153075 11.773 9.112 4.618 0.1070 -0.2501 -0.1964 32167TIP3 H253076 11.758 9.016 4.502 0.7246 -1.3036 0.5740 32168TIP3 OH253077 4.748 9.144 10.000 0.0711 0.9740 0.8731 32168TIP3 H153078 4.726 9.105 10.085 0.8193 -0.5296 0.4012 32168TIP3 H253079 4.668 9.188 9.973 -1.0837 -0.8862 1.0959 32169TIP3 OH253080 2.920 9.504 8.204 -0.1103 1.1167 0.0703 32169TIP3 H153081 3.001 9.453 8.202 0.3949 1.8524 0.9602 32169TIP3 H253082 2.881 9.490 8.118 0.1590 -0.5083 0.1846 32170TIP3 OH253083 0.387 7.143 12.875 0.5130 0.4201 -0.0653 32170TIP3 H153084 0.350 7.057 12.895 -1.7564 1.5277 0.8307 32170TIP3 H253085 0.480 7.135 12.897 0.9800 -2.5093 -2.4474 32171TIP3 OH253086 5.114 0.073 11.303 0.3585 -0.2364 -0.0588 32171TIP3 H153087 5.087 -0.003 11.355 -0.0916 0.5510 0.9029 32171TIP3 H253088 5.085 0.149 11.354 0.5906 0.5881 -1.1009 32172TIP3 OH253089 10.247 6.953 4.532 -0.4350 0.1218 0.2399 32172TIP3 H153090 10.311 6.884 4.517 -1.9254 -0.9288 -1.7496 32172TIP3 H253091 10.208 6.969 4.445 -1.5198 2.0804 1.0157 32173TIP3 OH253092 8.180 9.773 2.113 0.3434 -0.4313 0.3759 32173TIP3 H153093 8.230 9.851 2.091 0.2591 -0.1206 1.2373 32173TIP3 H253094 8.222 9.702 2.065 0.2120 0.1954 -0.6891 32174TIP3 OH253095 9.609 8.800 9.553 -0.1209 0.1580 0.1882 32174TIP3 H153096 9.517 8.826 9.550 -0.3526 -0.6798 -0.3993 32174TIP3 H253097 9.654 8.867 9.501 -0.6112 -0.1835 -0.7145 32175TIP3 OH253098 2.935 3.326 10.566 -0.1143 -0.7419 -0.3419 32175TIP3 H153099 2.897 3.243 10.537 -0.9719 0.0376 -1.5358 32175TIP3 H253100 2.876 3.393 10.532 0.0437 0.3478 1.3812 32176TIP3 OH253101 0.854 2.424 3.566 -0.1857 0.1196 0.2927 32176TIP3 H153102 0.778 2.477 3.588 0.4863 1.4230 -0.3605 32176TIP3 H253103 0.874 2.376 3.646 -1.8517 -0.4847 0.3862 32177TIP3 OH253104 3.422 8.898 10.165 -0.1563 -0.3160 -0.0729 32177TIP3 H153105 3.380 8.979 10.194 1.3984 0.5101 -0.0363 32177TIP3 H253106 3.350 8.836 10.154 -1.4459 1.2455 -0.7115 32178TIP3 OH253107 11.584 11.508 11.731 -0.3048 -0.1595 0.0024 32178TIP3 H153108 11.560 11.488 11.641 1.3377 -0.7127 -0.3536 32178TIP3 H253109 11.526 11.579 11.757 0.8758 1.8271 -2.4093 32179TIP3 OH253110 11.451 3.858 9.366 -0.0719 0.2253 0.3369 32179TIP3 H153111 11.474 3.913 9.441 -0.4117 -0.2155 0.7762 32179TIP3 H253112 11.355 3.862 9.362 0.0028 1.2143 -0.8289 32180TIP3 OH253113 3.882 3.498 1.323 -0.0759 -0.2338 -0.7225 32180TIP3 H153114 3.898 3.487 1.416 -1.1708 0.4629 -0.4312 32180TIP3 H253115 3.916 3.584 1.302 0.3640 -0.4770 -1.0195 32181TIP3 OH253116 4.584 8.271 8.308 0.2442 -0.1646 0.6649 32181TIP3 H153117 4.663 8.324 8.302 -0.4863 1.0381 1.4371 32181TIP3 H253118 4.603 8.207 8.377 1.1053 -0.9423 -0.2393 32182TIP3 OH253119 6.392 6.655 9.344 0.2606 -0.2723 -0.4430 32182TIP3 H153120 6.460 6.598 9.307 0.3455 1.3163 -2.9964 32182TIP3 H253121 6.311 6.624 9.302 0.1409 0.7281 -0.9704 32183TIP3 OH253122 5.348 9.488 11.932 0.0003 0.0977 0.1483 32183TIP3 H153123 5.380 9.429 12.000 0.3374 -0.2451 -0.3018 32183TIP3 H253124 5.277 9.441 11.889 0.9546 -0.4327 -0.8989 32184TIP3 OH253125 3.265 2.148 11.832 0.3727 -0.6147 0.0895 32184TIP3 H153126 3.196 2.214 11.834 1.7005 0.8391 2.6367 32184TIP3 H253127 3.301 2.154 11.743 -1.9102 -0.5889 -0.9043 32185TIP3 OH253128 8.021 3.880 0.082 -0.1988 -0.2338 -0.0244 32185TIP3 H153129 8.056 3.845 -0.000 0.0514 1.3628 -0.6426 32185TIP3 H253130 8.004 3.972 0.063 -1.6906 -0.2106 1.2515 32186TIP3 OH253131 10.523 11.199 10.026 -0.3979 -0.0734 -0.7909 32186TIP3 H153132 10.603 11.240 10.057 -1.0382 0.2798 0.4636 32186TIP3 H253133 10.549 11.150 9.948 0.9481 0.3305 -0.6110 32187TIP3 OH253134 8.825 10.888 5.110 -0.0098 0.0951 0.3979 32187TIP3 H153135 8.836 10.926 5.197 -2.2886 0.8146 0.4434 32187TIP3 H253136 8.757 10.821 5.121 -1.4144 1.1867 -1.0238 32188TIP3 OH253137 10.280 4.344 9.387 -0.0320 -0.3349 -0.5255 32188TIP3 H153138 10.221 4.365 9.460 1.9177 0.6123 0.8529 32188TIP3 H253139 10.305 4.253 9.402 0.2496 -0.1863 -0.0848 32189TIP3 OH253140 11.505 0.353 1.739 0.1807 0.0072 -0.1458 32189TIP3 H153141 11.548 0.368 1.654 -0.1646 1.2807 -0.1148 32189TIP3 H253142 11.568 0.385 1.803 -0.0458 0.1461 0.0077 32190TIP3 OH253143 9.027 9.114 2.748 0.2740 -0.2939 0.1491 32190TIP3 H153144 9.016 9.034 2.801 -0.5746 -0.0166 0.4058 32190TIP3 H253145 9.090 9.167 2.798 0.3730 -0.5349 0.2851 32191TIP3 OH253146 6.839 2.447 3.178 -0.1312 -0.3090 -0.2084 32191TIP3 H153147 6.835 2.365 3.129 -1.3040 0.0887 -0.8132 32191TIP3 H253148 6.884 2.508 3.120 0.4886 -0.4347 0.1288 32192TIP3 OH253149 8.974 1.963 1.179 0.0206 -0.4161 0.1012 32192TIP3 H153150 8.979 2.041 1.124 1.7155 -1.2030 -0.9203 32192TIP3 H253151 9.059 1.958 1.221 -0.7839 -0.5995 1.8041 32193TIP3 OH253152 6.269 5.022 8.402 0.7645 -0.0746 0.2737 32193TIP3 H153153 6.363 5.014 8.412 0.4802 -0.4426 4.3103 32193TIP3 H253154 6.232 4.968 8.472 -2.6447 -2.6403 -3.0465 32194TIP3 OH253155 8.102 2.935 3.216 -0.0427 -0.0865 0.2339 32194TIP3 H153156 8.124 2.923 3.309 1.3757 -2.3836 -0.3031 32194TIP3 H253157 8.125 3.026 3.198 0.0468 0.2987 2.0311 32195TIP3 OH253158 2.956 3.324 0.362 0.1541 -0.3016 -0.2641 32195TIP3 H153159 2.991 3.354 0.446 -1.0694 -0.4307 0.2993 32195TIP3 H253160 2.887 3.387 0.341 -0.5637 -1.1446 -0.4333 32196TIP3 OH253161 1.800 2.770 8.844 -0.0425 0.5076 -0.0815 32196TIP3 H153162 1.769 2.706 8.908 -1.0944 0.8813 -0.1857 32196TIP3 H253163 1.876 2.730 8.803 0.1020 -0.1073 0.7859 32197TIP3 OH253164 11.145 11.437 10.128 -0.2491 -0.0003 0.0971 32197TIP3 H153165 11.110 11.372 10.067 -2.8805 -0.2431 1.6827 32197TIP3 H253166 11.071 11.457 10.186 1.6470 1.3913 2.2034 32198TIP3 OH253167 5.650 0.019 1.552 0.0209 -0.1038 0.5843 32198TIP3 H153168 5.616 0.048 1.636 -1.7696 -1.8893 0.5441 32198TIP3 H253169 5.618 0.085 1.489 0.6003 0.7363 1.1486 32199TIP3 OH253170 3.118 1.083 9.497 -0.4329 -0.2248 0.0652 32199TIP3 H153171 3.140 0.994 9.525 -2.9613 -0.9056 0.1116 32199TIP3 H253172 3.149 1.087 9.406 0.9468 -0.6517 0.4988 32200TIP3 OH253173 11.637 7.481 9.038 -0.6141 0.6290 -0.3909 32200TIP3 H153174 11.617 7.428 8.961 0.1361 1.0181 -0.8688 32200TIP3 H253175 11.730 7.503 9.029 -0.9705 2.2675 -0.3824 32201TIP3 OH253176 1.880 5.274 11.858 0.8037 0.1074 -0.1401 32201TIP3 H153177 1.795 5.290 11.816 -0.0733 -2.1296 0.6163 32201TIP3 H253178 1.915 5.198 11.811 1.7863 0.2176 0.4078 32202TIP3 OH253179 7.864 10.153 1.596 0.6233 -0.0261 0.0348 32202TIP3 H153180 7.818 10.147 1.679 -0.1242 -0.6428 -0.4131 32202TIP3 H253181 7.802 10.196 1.537 -0.7837 -3.7470 -1.4892 32203TIP3 OH253182 10.408 4.315 12.673 -0.2245 -0.4977 0.9084 32203TIP3 H153183 10.336 4.279 12.622 -0.6011 1.4103 -0.0112 32203TIP3 H253184 10.392 4.284 12.762 -0.4166 -2.6323 0.2019 32204TIP3 OH253185 3.499 5.138 3.589 0.5881 0.3267 0.0744 32204TIP3 H153186 3.479 5.177 3.504 0.5473 1.0011 0.3811 32204TIP3 H253187 3.542 5.055 3.569 -1.0903 -0.4180 -0.6086 32205TIP3 OH253188 10.659 11.856 8.984 0.2075 -0.0738 -0.6958 32205TIP3 H153189 10.621 11.829 9.067 -1.2251 2.7696 -0.3065 32205TIP3 H253190 10.742 11.808 8.978 -1.0260 -2.5702 0.9118 32206TIP3 OH253191 5.722 2.862 0.002 -0.5661 -0.0832 0.4570 32206TIP3 H153192 5.788 2.859 0.071 -0.7678 -0.4338 0.6394 32206TIP3 H253193 5.725 2.775 -0.038 0.5676 0.5711 -0.9526 32207TIP3 OH253194 0.901 8.806 11.769 -0.2777 0.0217 -0.1570 32207TIP3 H153195 0.840 8.856 11.714 1.8882 0.7485 -2.0805 32207TIP3 H253196 0.974 8.866 11.785 -0.2175 -0.6491 2.4803 32208TIP3 OH253197 5.975 7.538 4.229 0.1552 -0.1397 -0.6561 32208TIP3 H153198 6.060 7.524 4.189 -0.8852 -2.9399 -2.1973 32208TIP3 H253199 5.986 7.511 4.320 0.8871 -0.6253 -0.8843 32209TIP3 OH253200 1.280 1.682 0.667 0.2532 0.2787 0.5942 32209TIP3 H153201 1.359 1.726 0.634 -0.3203 1.7285 1.0876 32209TIP3 H253202 1.269 1.607 0.608 1.3266 0.7214 -0.2184 32210TIP3 OH253203 9.663 1.835 12.856 0.1812 -0.6560 0.3421 32210TIP3 H153204 9.712 1.875 12.929 -2.0147 0.0333 1.5129 32210TIP3 H253205 9.646 1.746 12.886 0.8769 -0.9751 -0.1755 32211TIP3 OH253206 9.430 6.296 2.040 -0.0268 -0.2294 0.4291 32211TIP3 H153207 9.389 6.343 1.967 -1.7208 -0.9594 0.8554 32211TIP3 H253208 9.425 6.204 2.014 -0.6667 -0.4942 1.4755 32212TIP3 OH253209 4.136 0.935 2.430 -0.4004 0.2064 -0.2603 32212TIP3 H153210 4.179 0.849 2.434 -0.1548 0.3612 0.7460 32212TIP3 H253211 4.206 0.996 2.406 -0.5877 0.1275 -1.0369 32213TIP3 OH253212 2.760 11.494 9.383 -0.4617 0.4107 0.4191 32213TIP3 H153213 2.742 11.400 9.379 2.0125 -0.1233 0.2438 32213TIP3 H253214 2.842 11.501 9.431 0.2362 2.3594 -0.9192 32214TIP3 OH253215 6.287 0.937 3.282 0.2964 -0.5445 -0.0432 32214TIP3 H153216 6.323 0.912 3.367 -2.2434 -0.0949 1.2686 32214TIP3 H253217 6.361 0.932 3.222 1.5545 -3.9479 1.5317 32215TIP3 OH253218 5.123 4.515 3.911 -0.1358 0.2110 0.7573 32215TIP3 H153219 5.143 4.556 3.827 -1.5255 0.7733 0.6821 32215TIP3 H253220 5.208 4.510 3.956 1.0575 -2.0726 -1.4951 32216TIP3 OH253221 8.915 9.802 8.514 -0.4062 -0.6271 0.3178 32216TIP3 H153222 8.832 9.791 8.560 -1.4341 -0.3613 -1.4036 32216TIP3 H253223 8.982 9.791 8.582 -1.7972 -2.1205 1.5079 32217TIP3 OH253224 6.441 3.206 9.988 0.5455 -0.2607 0.3073 32217TIP3 H153225 6.347 3.226 9.991 0.4411 -0.5147 -0.8416 32217TIP3 H253226 6.445 3.110 9.985 0.8401 -0.2429 0.1354 32218TIP3 OH253227 11.194 11.321 10.754 -0.0510 0.5226 0.5897 32218TIP3 H153228 11.107 11.313 10.715 -0.0362 0.9360 0.4702 32218TIP3 H253229 11.180 11.307 10.848 -0.4087 1.6493 0.7085 32219TIP3 OH253230 9.141 2.585 11.830 -0.2545 -0.1653 0.7124 32219TIP3 H153231 9.135 2.505 11.778 -1.1476 0.3354 0.0312 32219TIP3 H253232 9.055 2.593 11.872 0.4412 -0.5742 2.3199 32220TIP3 OH253233 5.228 1.385 11.456 -0.5148 0.6958 -0.4972 32220TIP3 H153234 5.173 1.307 11.471 -0.0673 0.6090 0.8253 32220TIP3 H253235 5.166 1.457 11.447 -0.8708 0.6108 1.0694 32221TIP3 OH253236 4.006 10.502 9.088 0.6206 0.0860 0.1341 32221TIP3 H153237 4.087 10.452 9.100 0.2736 -0.2793 1.0031 32221TIP3 H253238 4.029 10.591 9.115 0.9500 0.1693 -0.4005 32222TIP3 OH253239 10.106 6.801 1.964 -0.3090 0.3758 -0.2782 32222TIP3 H153240 10.188 6.840 1.934 0.3218 1.3103 2.3457 32222TIP3 H253241 10.128 6.709 1.980 -0.1561 0.3043 -0.8918 32223TIP3 OH253242 6.962 0.744 11.311 0.1144 -0.5360 -0.0664 32223TIP3 H153243 6.943 0.654 11.285 1.9017 -1.0095 0.1779 32223TIP3 H253244 6.896 0.796 11.264 -0.8377 -1.9379 -0.3446 32224TIP3 OH253245 0.583 6.922 1.056 -0.5309 0.1804 -0.0674 32224TIP3 H153246 0.529 6.843 1.058 0.4858 -0.6214 -1.8936 32224TIP3 H253247 0.555 6.972 1.132 -1.0191 -2.0599 1.3316 32225TIP3 OH253248 7.189 9.844 10.246 -0.2857 -0.0006 -0.1609 32225TIP3 H153249 7.167 9.782 10.177 0.8628 -1.6656 0.9108 32225TIP3 H253250 7.107 9.854 10.296 -0.7732 0.2306 -0.9846 32226TIP3 OH253251 1.577 1.680 12.301 0.1796 0.0525 0.0830 32226TIP3 H153252 1.579 1.589 12.332 -2.0238 -0.1024 -0.0060 32226TIP3 H253253 1.639 1.726 12.356 0.2527 -1.2409 1.1370 32227TIP3 OH253254 5.165 7.722 10.381 0.7756 0.0277 0.2434 32227TIP3 H153255 5.129 7.740 10.468 -1.9823 3.0540 -1.3029 32227TIP3 H253256 5.254 7.757 10.384 0.8663 -0.2637 1.9304 32228TIP3 OH253257 10.094 11.152 11.861 0.0124 -0.0774 -0.5025 32228TIP3 H153258 10.005 11.123 11.841 0.3245 -0.4702 -1.3819 32228TIP3 H253259 10.138 11.073 11.893 -0.3878 0.4686 1.5584 32229TIP3 OH253260 10.597 11.729 1.688 0.0495 0.4679 1.1228 32229TIP3 H153261 10.682 11.714 1.647 0.2750 1.3110 1.2559 32229TIP3 H253262 10.604 11.816 1.726 -0.6137 0.2357 1.8067 32230TIP3 OH253263 4.247 6.514 0.753 0.0461 -0.4508 0.2520 32230TIP3 H153264 4.287 6.447 0.809 3.2109 -0.8037 -2.1813 32230TIP3 H253265 4.228 6.469 0.671 0.0581 1.1011 -0.6400 32231TIP3 OH253266 4.355 9.860 0.803 -0.1860 0.3128 -0.1650 32231TIP3 H153267 4.292 9.885 0.736 -0.8035 -2.5368 -0.8025 32231TIP3 H253268 4.312 9.789 0.851 2.0578 -0.9879 0.0836 32232TIP3 OH253269 0.697 2.502 1.583 0.0305 -0.4664 -0.2212 32232TIP3 H153270 0.681 2.408 1.593 -2.4770 0.0054 0.9989 32232TIP3 H253271 0.708 2.535 1.672 0.8900 0.4228 -0.6295 32233TIP3 OH253272 11.680 9.834 4.116 0.8617 -0.6387 0.4377 32233TIP3 H153273 11.613 9.846 4.049 0.3231 -1.0707 0.8845 32233TIP3 H253274 11.759 9.809 4.067 0.6919 -0.1463 -0.0888 32234TIP3 OH253275 1.679 4.225 12.307 -0.3652 0.2780 0.1179 32234TIP3 H153276 1.772 4.206 12.319 -0.1045 1.1118 -0.4831 32234TIP3 H253277 1.658 4.285 12.378 -0.2069 0.8283 -0.2971 32235TIP3 OH253278 10.661 6.507 11.777 -0.4132 -0.5904 0.4833 32235TIP3 H153279 10.596 6.440 11.795 0.0575 -1.1445 0.1740 32235TIP3 H253280 10.663 6.561 11.856 0.4444 -1.9968 1.4628 32236TIP3 OH253281 2.988 7.114 8.676 -0.3025 -0.2644 -0.3381 32236TIP3 H153282 3.054 7.182 8.661 0.3193 -1.2489 -2.3558 32236TIP3 H253283 3.037 7.042 8.716 -1.0042 0.4531 2.0272 32237TIP3 OH253284 10.930 3.045 9.257 0.0056 -0.0082 -0.5061 32237TIP3 H153285 10.942 2.959 9.216 -0.6864 0.1192 -1.0085 32237TIP3 H253286 10.983 3.104 9.204 0.3638 -0.0962 -0.2501 32238TIP3 OH253287 5.087 11.616 1.019 -0.0483 -0.3509 0.0322 32238TIP3 H153288 5.141 11.660 1.085 2.4220 -2.1764 -0.6322 32238TIP3 H253289 5.048 11.688 0.969 0.2967 1.0496 1.6656 32239TIP3 OH253290 7.318 8.826 0.911 -0.6503 1.0848 -0.3297 32239TIP3 H153291 7.238 8.841 0.961 -0.8717 2.8961 -1.1432 32239TIP3 H253292 7.346 8.738 0.935 -2.9443 0.3664 -0.0980 32240TIP3 OH253293 6.422 5.967 12.334 -0.2675 -0.1311 -0.0405 32240TIP3 H153294 6.370 5.886 12.338 -0.8346 0.1251 -1.5621 32240TIP3 H253295 6.500 5.943 12.284 -0.5917 0.3247 -0.7770 32241TIP3 OH253296 8.451 0.622 1.720 -0.1878 0.3150 -0.2276 32241TIP3 H153297 8.544 0.643 1.733 0.0253 0.1339 -1.3769 32241TIP3 H253298 8.430 0.560 1.790 0.6024 0.2423 -0.0491 32242TIP3 OH253299 0.719 11.739 10.044 0.1172 -0.1958 -0.6410 32242TIP3 H153300 0.638 11.754 10.093 0.4096 2.1074 -0.7503 32242TIP3 H253301 0.735 11.822 9.998 1.2364 -1.4071 -2.6045 32243TIP3 OH253302 8.416 7.538 8.915 -0.2130 -0.3596 -0.0719 32243TIP3 H153303 8.441 7.505 8.828 0.6315 0.2036 -0.0466 32243TIP3 H253304 8.495 7.528 8.968 -1.5647 -3.7810 1.6065 32244TIP3 OH253305 4.452 2.612 0.998 -0.0349 -0.5676 -0.1359 32244TIP3 H153306 4.418 2.642 1.083 -0.0875 -0.0969 -0.3184 32244TIP3 H253307 4.544 2.592 1.015 -0.2666 -1.3451 0.2385 32245TIP3 OH253308 8.041 10.832 3.168 -0.8057 -0.2252 0.0424 32245TIP3 H153309 8.039 10.767 3.098 -0.7915 -1.5339 1.1924 32245TIP3 H253310 7.950 10.836 3.199 -0.9342 0.7996 -0.4298 32246TIP3 OH253311 4.475 9.986 2.455 -0.5618 -0.4173 0.8406 32246TIP3 H153312 4.515 9.899 2.448 -1.7386 -0.9897 0.9350 32246TIP3 H253313 4.390 9.969 2.496 -1.3117 0.6260 -0.2281 32247TIP3 OH253314 3.354 6.313 9.280 0.0411 0.0685 -0.1462 32247TIP3 H153315 3.323 6.307 9.370 -0.4790 -2.0861 -0.4034 32247TIP3 H253316 3.329 6.229 9.240 0.7275 0.7455 -2.1453 32248TIP3 OH253317 4.117 10.385 1.087 -0.2145 -0.5150 -0.0679 32248TIP3 H153318 4.026 10.397 1.058 -0.7580 0.5420 1.8697 32248TIP3 H253319 4.167 10.449 1.036 -1.1436 1.3258 1.2217 32249TIP3 OH253320 9.472 9.907 2.128 -0.3621 -0.1731 0.2169 32249TIP3 H153321 9.475 10.003 2.135 -2.6777 0.1289 -1.6612 32249TIP3 H253322 9.560 9.879 2.150 0.2328 2.3451 1.4019 32250TIP3 OH253323 3.915 3.487 1.585 -0.0957 -0.0145 0.0030 32250TIP3 H153324 3.878 3.575 1.590 0.1076 0.0226 1.6694 32250TIP3 H253325 3.844 3.431 1.618 -0.2797 -0.5034 -1.2007 32251TIP3 OH253326 0.253 1.669 12.278 0.2772 0.3901 0.1520 32251TIP3 H153327 0.270 1.578 12.253 1.1902 -0.3776 3.2118 32251TIP3 H253328 0.182 1.664 12.341 1.9314 1.4661 2.2067 32252TIP3 OH253329 9.400 7.339 12.332 0.7517 -0.6147 -0.1168 32252TIP3 H153330 9.316 7.326 12.375 0.6383 -2.5903 -0.8554 32252TIP3 H253331 9.383 7.325 12.239 1.8755 -0.9306 -0.2882 32253TIP3 OH253332 11.019 6.819 1.555 0.0047 0.2407 -0.2755 32253TIP3 H153333 10.957 6.748 1.535 0.0274 0.4014 -0.9537 32253TIP3 H253334 11.098 6.797 1.506 -0.6946 1.7922 -2.2707 32254TIP3 OH253335 6.807 7.426 11.101 -0.7701 -0.1332 0.6009 32254TIP3 H153336 6.863 7.361 11.145 -0.8470 0.6923 1.9568 32254TIP3 H253337 6.729 7.377 11.075 -0.4733 -0.7676 0.8898 32255TIP3 OH253338 4.094 7.733 9.606 -0.2485 -0.1058 0.3920 32255TIP3 H153339 4.169 7.789 9.585 0.3128 -1.0732 -0.3056 32255TIP3 H253340 4.038 7.787 9.662 -0.0331 1.3613 -0.7353 32256TIP3 OH253341 2.200 2.991 9.342 -0.0021 -0.2548 -0.2522 32256TIP3 H153342 2.128 2.980 9.281 -1.4811 -0.8931 1.5375 32256TIP3 H253343 2.178 2.936 9.416 1.2432 1.2047 1.2890 32257TIP3 OH253344 1.048 7.593 3.069 0.1582 0.1975 0.0113 32257TIP3 H153345 1.035 7.620 3.159 -0.1585 0.0812 0.0021 32257TIP3 H253346 1.039 7.497 3.071 2.4730 -0.0734 0.2620 32258TIP3 OH253347 1.802 7.713 2.112 -0.0233 -0.1962 0.3745 32258TIP3 H153348 1.715 7.744 2.139 0.0968 -2.1220 3.4963 32258TIP3 H253349 1.863 7.774 2.152 0.0958 -0.2288 0.2426 32259TIP3 OH253350 8.778 0.316 2.358 -0.0572 -0.2267 0.5429 32259TIP3 H153351 8.828 0.295 2.437 -1.5094 -0.8933 1.3227 32259TIP3 H253352 8.797 0.245 2.298 -0.3493 -0.6752 0.9739 32260TIP3 OH253353 9.372 7.221 8.147 0.3636 0.3072 0.3956 32260TIP3 H153354 9.452 7.268 8.170 0.5340 -0.0199 0.4704 32260TIP3 H253355 9.351 7.250 8.058 0.7221 0.1760 0.2685 32261TIP3 OH253356 7.348 8.223 12.034 -0.2840 0.0793 0.0798 32261TIP3 H153357 7.394 8.164 12.093 -0.3508 0.5126 0.5764 32261TIP3 H253358 7.255 8.211 12.055 -0.2422 1.3537 1.1841 32262TIP3 OH253359 3.100 9.718 4.964 -0.2188 0.0603 -0.6690 32262TIP3 H153360 3.006 9.710 4.952 -0.6754 1.0322 1.7478 32262TIP3 H253361 3.122 9.803 4.926 -0.4243 0.1383 -0.6129 32263TIP3 OH253362 5.832 2.061 12.909 -0.0685 0.1598 -0.3790 32263TIP3 H153363 5.766 2.022 12.852 0.9430 -2.2280 -0.0132 32263TIP3 H253364 5.783 2.093 12.985 -1.0442 0.4861 -1.1351 32264TIP3 OH253365 8.108 6.656 10.999 -0.4250 0.1369 0.1066 32264TIP3 H153366 8.100 6.718 11.072 -1.1416 -0.0659 0.2111 32264TIP3 H253367 8.189 6.682 10.955 -0.6539 1.0847 0.2088 32265TIP3 OH253368 2.624 4.432 3.621 -0.3597 -0.3768 0.2081 32265TIP3 H153369 2.647 4.525 3.630 2.1000 -1.0435 1.7674 32265TIP3 H253370 2.531 4.429 3.643 -0.5025 1.7071 0.1398 32266TIP3 OH253371 7.280 4.922 1.387 0.2261 -0.4734 -0.2480 32266TIP3 H153372 7.198 4.970 1.373 1.3754 1.6393 -0.0905 32266TIP3 H253373 7.252 4.839 1.426 -1.8307 0.1997 -0.1470 32267TIP3 OH253374 7.500 0.013 4.568 0.0105 -0.2316 0.1439 32267TIP3 H153375 7.568 0.028 4.502 0.6418 0.0322 0.8359 32267TIP3 H253376 7.547 -0.029 4.641 0.0791 2.5135 1.8186 32268TIP3 OH253377 9.021 0.651 3.273 0.4251 -0.3525 -0.5842 32268TIP3 H153378 8.977 0.711 3.212 -1.8217 -0.0198 1.2318 32268TIP3 H253379 9.050 0.707 3.345 -0.8207 -1.2456 0.6660 32269TIP3 OH253380 4.931 1.160 8.449 0.2065 0.1978 -0.1736 32269TIP3 H153381 4.951 1.076 8.489 2.1209 0.9265 0.5229 32269TIP3 H253382 4.882 1.208 8.516 -0.2629 -0.0913 -0.3048 32270TIP3 OH253383 11.178 11.119 10.406 -0.5920 -0.1262 -0.2549 32270TIP3 H153384 11.214 11.033 10.383 -0.9284 -0.4208 0.2989 32270TIP3 H253385 11.085 11.114 10.384 -0.6936 -0.0408 0.1359 32271TIP3 OH253386 6.872 6.713 11.796 -0.1809 0.0763 -0.0169 32271TIP3 H153387 6.836 6.653 11.731 0.1381 0.7143 -0.8136 32271TIP3 H253388 6.812 6.788 11.796 0.8465 0.9515 -1.0404 32272TIP3 OH253389 7.757 7.153 9.506 0.3373 0.1002 0.0681 32272TIP3 H153390 7.678 7.110 9.539 -0.6636 2.8337 1.5773 32272TIP3 H253391 7.821 7.142 9.577 0.5118 -0.0862 -0.1214 32273TIP3 OH253392 1.515 1.803 12.083 0.2346 -0.2600 -0.1437 32273TIP3 H153393 1.541 1.749 12.158 2.4349 -1.1646 -1.4656 32273TIP3 H253394 1.492 1.740 12.015 -0.2856 0.5329 -0.7172 32274TIP3 OH253395 10.361 1.501 12.898 -0.0655 0.0921 0.2483 32274TIP3 H153396 10.341 1.454 12.979 -0.2378 -1.0461 -0.4335 32274TIP3 H253397 10.432 1.561 12.922 0.3383 -0.6961 1.0914 32275TIP3 OH253398 4.476 10.749 3.561 0.7533 0.2769 -0.0728 32275TIP3 H153399 4.505 10.708 3.480 0.4214 0.0759 -0.0894 32275TIP3 H253400 4.464 10.677 3.622 0.0954 0.3407 -0.1246 32276TIP3 OH253401 5.914 3.415 10.883 -0.6241 0.4500 -0.0241 32276TIP3 H153402 5.977 3.470 10.836 1.5900 -1.1152 0.9222 32276TIP3 H253403 5.852 3.387 10.815 0.1015 1.4917 -1.1649 32277TIP3 OH253404 5.640 1.996 3.524 0.3574 0.2568 0.4533 32277TIP3 H153405 5.623 1.902 3.515 1.0607 0.2529 -1.0791 32277TIP3 H253406 5.730 2.008 3.494 0.0803 1.4954 0.0361 32278TIP3 OH253407 10.898 0.201 9.563 0.0836 -0.0180 -0.0624 32278TIP3 H153408 10.845 0.137 9.517 1.8787 -0.3480 -1.8072 32278TIP3 H253409 10.905 0.167 9.653 1.3661 -2.5978 -1.0333 32279TIP3 OH253410 2.839 9.094 2.094 -0.1986 0.0162 -0.3548 32279TIP3 H153411 2.830 9.005 2.129 -1.7721 -0.2395 -1.2970 32279TIP3 H253412 2.804 9.151 2.163 -1.4426 -0.3235 -0.6703 32280TIP3 OH253413 3.287 1.415 4.162 0.1077 -0.3456 -0.1859 32280TIP3 H153414 3.380 1.434 4.172 -0.1267 0.2790 1.0132 32280TIP3 H253415 3.260 1.380 4.247 -1.0562 0.9294 0.0084 32281TIP3 OH253416 9.131 1.043 10.121 0.1198 -0.2201 0.5717 32281TIP3 H153417 9.083 0.966 10.152 -0.2877 0.5361 1.9080 32281TIP3 H253418 9.169 1.081 10.200 -0.5037 1.4947 0.1103 32282TIP3 OH253419 7.768 7.490 1.862 -0.1687 0.5043 -1.0256 32282TIP3 H153420 7.719 7.537 1.930 -0.7712 1.5116 -2.1322 32282TIP3 H253421 7.849 7.463 1.906 -0.8850 0.4352 0.3113 32283TIP3 OH253422 10.735 9.323 11.163 -0.2285 -0.1216 -0.2340 32283TIP3 H153423 10.702 9.240 11.129 -1.2139 -0.0688 0.5716 32283TIP3 H253424 10.754 9.306 11.255 0.3040 0.3458 -0.2491 32284TIP3 OH253425 10.403 0.617 2.978 0.5296 -0.2935 0.0433 32284TIP3 H153426 10.474 0.676 2.953 -1.4558 1.9536 -0.6896 32284TIP3 H253427 10.372 0.650 3.062 0.3891 -1.2820 0.3943 32285TIP3 OH253428 6.429 5.118 3.746 0.0377 0.0883 -0.0492 32285TIP3 H153429 6.510 5.070 3.728 0.0618 0.3913 -0.7705 32285TIP3 H253430 6.456 5.210 3.751 0.0215 0.0446 1.5028 32286TIP3 OH253431 7.645 11.877 1.002 -0.5884 -0.1188 -0.2513 32286TIP3 H153432 7.598 11.960 0.986 0.5376 0.7338 0.6879 32286TIP3 H253433 7.600 11.839 1.078 -0.9771 -0.2726 -0.5558 32287TIP3 OH253434 6.452 0.322 2.729 0.1033 0.6519 0.4096 32287TIP3 H153435 6.507 0.266 2.674 1.9786 1.4779 1.3426 32287TIP3 H253436 6.514 0.374 2.780 -1.5496 2.7252 0.4668 32288TIP3 OH253437 6.819 8.568 3.250 -0.1223 0.2428 -0.0795 32288TIP3 H153438 6.727 8.545 3.263 -0.1693 -0.4434 -1.4050 32288TIP3 H253439 6.868 8.495 3.286 -0.0063 1.2346 1.9084 32289TIP3 OH253440 11.741 5.105 2.663 -0.4871 0.1982 -0.6831 32289TIP3 H153441 11.750 5.199 2.651 -1.0131 0.3341 -0.0652 32289TIP3 H253442 11.725 5.071 2.576 1.5426 0.4499 -1.2105 32290TIP3 OH253443 0.181 3.923 3.457 -0.0929 -0.1759 -0.2724 32290TIP3 H153444 0.260 3.915 3.510 -0.6654 -0.8343 0.5081 32290TIP3 H253445 0.210 3.966 3.376 0.8407 0.5926 0.4524 32291TIP3 OH253446 7.197 4.555 9.675 -0.2640 -0.0606 0.5879 32291TIP3 H153447 7.175 4.601 9.756 -1.6389 0.4085 -0.0187 32291TIP3 H253448 7.114 4.521 9.643 -0.3251 2.1899 -2.0764 32292TIP3 OH253449 0.128 7.600 8.725 0.4310 0.1909 -0.4211 32292TIP3 H153450 0.162 7.685 8.698 -0.6456 1.2708 1.4433 32292TIP3 H253451 0.037 7.600 8.694 0.2099 0.0414 0.2073 32293TIP3 OH253452 10.859 11.810 1.560 1.0700 0.7349 0.4955 32293TIP3 H153453 10.923 11.871 1.524 1.1778 -0.0811 -0.7530 32293TIP3 H253454 10.775 11.839 1.524 1.0500 0.4403 0.3062 32294TIP3 OH253455 2.631 7.386 11.656 0.6143 -0.5023 -0.0788 32294TIP3 H153456 2.618 7.481 11.663 -1.8895 -0.7797 -0.1547 32294TIP3 H253457 2.626 7.355 11.747 0.0498 -0.6834 -0.1663 32295TIP3 OH253458 9.623 8.779 10.395 -0.2073 -0.4964 -0.3168 32295TIP3 H153459 9.665 8.722 10.459 1.2115 0.3213 -0.4906 32295TIP3 H253460 9.572 8.841 10.448 -0.1505 -0.6832 -0.0449 32296TIP3 OH253461 10.611 2.206 10.519 0.2547 -0.3471 -0.8904 32296TIP3 H153462 10.589 2.148 10.446 -1.6106 -0.6950 -0.1044 32296TIP3 H253463 10.616 2.148 10.595 1.8204 0.0598 -0.6424 32297TIP3 OH253464 0.179 5.715 12.990 0.4394 0.0085 0.1356 32297TIP3 H153465 0.176 5.808 13.011 3.7560 0.6135 -1.3741 32297TIP3 H253466 0.090 5.694 12.960 -0.5873 2.4439 1.2048 32298TIP3 OH253467 2.227 3.531 10.498 -0.7363 0.7125 -0.5280 32298TIP3 H153468 2.136 3.545 10.474 -0.7286 -0.2335 -1.1783 32298TIP3 H253469 2.224 3.509 10.591 -1.2328 0.1976 -0.6604 32299TIP3 OH253470 7.376 8.059 1.749 -0.3613 -0.9537 -0.0840 32299TIP3 H153471 7.319 8.102 1.685 -0.6731 1.4956 1.6647 32299TIP3 H253472 7.324 7.988 1.784 -1.6249 0.0265 0.0914 32300TIP3 OH253473 4.646 9.497 1.658 -0.2053 0.3437 0.1539 32300TIP3 H153474 4.660 9.455 1.743 -1.7558 0.1240 0.3314 32300TIP3 H253475 4.561 9.463 1.628 0.5222 0.0323 -1.7274 32301TIP3 OH253476 10.049 9.890 10.563 -0.7863 0.6777 -0.2117 32301TIP3 H153477 9.958 9.862 10.564 -0.2047 -1.7123 -2.4349 32301TIP3 H253478 10.045 9.986 10.561 -3.2730 0.6194 -0.9753 32302TIP3 OH253479 7.579 11.376 5.099 -0.1650 0.0161 0.5150 32302TIP3 H153480 7.663 11.411 5.132 0.7568 0.0472 -1.7015 32302TIP3 H253481 7.590 11.281 5.103 1.4394 -0.0901 -2.8721 32303TIP3 OH253482 3.202 3.904 -0.014 -0.5930 0.1580 0.1283 32303TIP3 H153483 3.263 3.861 0.045 3.0996 1.1416 -2.5681 32303TIP3 H253484 3.154 3.966 0.040 1.7078 0.1835 2.2748 32304TIP3 OH253485 1.120 11.550 11.681 -0.3612 -0.2716 -0.3490 32304TIP3 H153486 1.129 11.618 11.615 -0.5825 -0.0528 -0.1579 32304TIP3 H253487 1.188 11.570 11.746 -0.8008 0.1110 0.0003 32305TIP3 OH253488 3.369 6.910 3.755 -0.2031 0.3273 -0.1492 32305TIP3 H153489 3.305 6.978 3.732 -2.1116 -1.3658 -0.0950 32305TIP3 H253490 3.389 6.926 3.848 -3.0216 -0.9135 0.7830 32306TIP3 OH253491 7.360 4.563 12.474 0.2668 0.0253 -0.5408 32306TIP3 H153492 7.409 4.626 12.420 0.8743 0.0001 -0.0349 32306TIP3 H253493 7.275 4.605 12.488 0.3524 0.3416 -0.9395 32307TIP3 OH253494 8.036 10.932 1.706 0.4467 0.0246 0.3972 32307TIP3 H153495 8.065 10.928 1.615 2.8012 -0.2974 1.1001 32307TIP3 H253496 7.948 10.970 1.702 0.7266 0.5406 -1.9470 32308TIP3 OH253497 8.806 6.109 1.735 -0.2713 -0.0013 0.8220 32308TIP3 H153498 8.768 6.047 1.797 -1.4988 2.0444 2.2559 32308TIP3 H253499 8.731 6.161 1.704 0.6960 0.7875 -0.2836 32309TIP3 OH253500 6.636 1.939 1.241 0.0427 -0.0257 -0.4143 32309TIP3 H153501 6.712 1.997 1.243 -0.8426 1.1585 0.6843 32309TIP3 H253502 6.665 1.860 1.287 1.7279 -1.1742 -3.1747 32310TIP3 OH253503 0.001 7.000 1.921 -0.1321 0.1521 -0.5283 32310TIP3 H153504 0.050 7.019 2.001 -1.7967 -0.0725 0.5909 32310TIP3 H253505 0.043 7.053 1.854 0.0275 1.9303 0.9159 32311TIP3 OH253506 10.968 8.912 12.115 0.3178 0.0646 -0.4401 32311TIP3 H153507 10.938 9.002 12.125 0.6653 0.1578 -0.2244 32311TIP3 H253508 10.922 8.880 12.037 -0.2240 0.2507 -0.2070 32312TIP3 OH253509 2.259 2.000 12.735 -0.0816 -0.3217 0.5122 32312TIP3 H153510 2.349 2.000 12.704 0.5707 -1.3243 2.2527 32312TIP3 H253511 2.255 2.072 12.798 -0.6222 -0.0406 0.1727 32313TIP3 OH253512 1.884 10.967 10.162 -0.7767 -0.1392 0.3949 32313TIP3 H153513 1.970 10.924 10.166 -0.2422 0.7657 -0.7239 32313TIP3 H253514 1.878 11.000 10.072 -0.7073 2.9420 1.4026 32314TIP3 OH253515 11.675 2.576 2.345 0.2703 0.0776 -0.1245 32314TIP3 H153516 11.665 2.606 2.436 1.0850 -0.1997 0.0602 32314TIP3 H253517 11.613 2.630 2.296 -0.6219 -0.1790 0.6737 32315TIP3 OH253518 7.116 4.704 12.471 -0.0315 0.2225 0.1091 32315TIP3 H153519 7.160 4.788 12.456 0.4327 0.0827 0.6562 32315TIP3 H253520 7.024 4.721 12.449 -0.3064 1.4000 1.9607 32316TIP3 OH253521 0.769 7.887 2.669 -0.3602 -0.3625 -0.3756 32316TIP3 H153522 0.700 7.853 2.727 -1.6817 0.0272 -1.6660 32316TIP3 H253523 0.781 7.978 2.697 1.3916 -1.0649 1.4169 32317TIP3 OH253524 8.569 11.124 13.025 1.0301 -0.5735 -0.2001 32317TIP3 H153525 8.601 11.188 12.961 1.8765 0.7507 1.4568 32317TIP3 H253526 8.612 11.042 13.000 1.7698 0.0387 -1.0049 32318TIP3 OH253527 0.888 8.974 9.877 -0.2694 0.0286 -0.1160 32318TIP3 H153528 0.866 8.957 9.786 0.8517 1.9545 -0.8019 32318TIP3 H253529 0.815 9.026 9.910 0.4338 1.4299 -0.6798 32319TIP3 OH253530 11.076 9.465 2.873 -0.1331 -0.3155 -0.2092 32319TIP3 H153531 11.096 9.528 2.803 -1.6298 -0.7761 -1.1034 32319TIP3 H253532 11.148 9.473 2.934 0.8537 0.6494 -1.4470 32320TIP3 OH253533 0.651 11.473 12.057 -0.0353 0.2112 -0.4208 32320TIP3 H153534 0.691 11.489 12.142 -0.3412 0.7910 -0.3820 32320TIP3 H253535 0.563 11.508 12.064 0.1787 0.9429 -1.2096 32321TIP3 OH253536 3.382 5.334 0.686 0.5304 0.2498 0.7108 32321TIP3 H153537 3.388 5.404 0.621 -2.1694 0.4763 0.5896 32321TIP3 H253538 3.320 5.366 0.751 -1.9022 -2.4540 -0.0403 32322TIP3 OH253539 2.457 8.434 10.520 0.5253 0.3989 0.6318 32322TIP3 H153540 2.522 8.364 10.511 0.1923 0.2813 -1.6728 32322TIP3 H253541 2.468 8.487 10.441 -2.8013 -0.2310 -0.4381 32323TIP3 OH253542 1.381 5.459 10.657 -0.3995 0.3163 0.9601 32323TIP3 H153543 1.382 5.416 10.571 0.9762 1.2649 0.4645 32323TIP3 H253544 1.327 5.536 10.644 0.2141 0.7240 0.7988 32324TIP3 OH253545 6.559 9.675 12.448 -0.5639 -0.3402 0.2107 32324TIP3 H153546 6.475 9.651 12.409 -1.1818 -0.3395 1.5068 32324TIP3 H253547 6.608 9.714 12.375 -0.2109 -3.6407 -1.5379 32325TIP3 OH253548 9.184 2.222 8.315 0.0028 0.1444 -0.0384 32325TIP3 H153549 9.154 2.260 8.232 -0.2303 0.9237 0.3866 32325TIP3 H253550 9.106 2.179 8.351 0.5086 -1.6509 -0.9886 32326TIP3 OH253551 3.212 4.175 9.643 0.0365 -0.7286 -0.5728 32326TIP3 H153552 3.248 4.100 9.691 -1.4778 -0.8801 0.4056 32326TIP3 H253553 3.251 4.251 9.686 1.2548 -0.9283 -1.2959 32327TIP3 OH253554 3.058 3.277 11.795 0.2955 0.4719 0.0601 32327TIP3 H153555 3.066 3.333 11.718 -0.4000 0.2268 -0.1965 32327TIP3 H253556 2.982 3.221 11.777 0.1437 0.3856 0.9026 32328TIP3 OH253557 11.344 3.347 10.368 -0.3816 0.0145 -0.2102 32328TIP3 H153558 11.271 3.342 10.305 -0.0724 0.9176 -0.6546 32328TIP3 H253559 11.310 3.303 10.446 -0.2985 -2.3745 -1.4233 32329TIP3 OH253560 4.037 10.115 11.915 -0.7046 -0.2250 -0.2867 32329TIP3 H153561 4.131 10.101 11.908 -0.3874 1.4294 0.1702 32329TIP3 H253562 4.019 10.185 11.852 -1.1641 1.1991 1.3420 32330TIP3 OH253563 2.955 9.151 10.329 -0.4188 -0.0755 0.1324 32330TIP3 H153564 2.895 9.082 10.301 -0.2138 -0.3552 0.3674 32330TIP3 H253565 2.965 9.138 10.424 -0.4339 0.3210 0.1912 32331TIP3 OH253566 2.155 5.748 10.315 -0.7162 0.2259 0.8537 32331TIP3 H153567 2.171 5.842 10.316 0.1621 0.0990 3.0702 32331TIP3 H253568 2.231 5.711 10.270 -1.1263 0.5484 -0.1405 32332TIP3 OH253569 4.320 2.324 1.107 -0.3439 0.3198 0.5460 32332TIP3 H153570 4.316 2.246 1.161 2.6230 1.9630 3.4803 32332TIP3 H253571 4.271 2.390 1.156 0.3530 1.2488 0.0288 32333TIP3 OH253572 0.335 2.984 12.200 0.1301 0.1043 0.5424 32333TIP3 H153573 0.386 3.064 12.214 0.1129 0.0547 0.9009 32333TIP3 H253574 0.340 2.938 12.284 -1.8596 0.8599 1.1280 32334TIP3 OH253575 5.400 6.111 1.001 0.2032 -0.5426 0.2703 32334TIP3 H153576 5.392 6.178 0.933 0.3993 -2.6179 -1.9341 32334TIP3 H253577 5.493 6.111 1.024 -0.0069 0.7549 1.2477 32335TIP3 OH253578 7.058 6.413 3.442 -0.4920 0.1781 -0.5619 32335TIP3 H153579 7.030 6.435 3.531 1.6708 0.1027 0.2135 32335TIP3 H253580 7.062 6.497 3.397 -1.6820 0.2072 -0.6444 32336TIP3 OH253581 5.985 0.659 1.012 0.4461 -0.3487 0.5377 32336TIP3 H153582 6.025 0.578 1.044 0.7124 0.2277 1.7078 32336TIP3 H253583 5.942 0.697 1.088 -2.3072 -0.8796 -0.6448 32337TIP3 OH253584 11.554 9.977 11.785 0.4442 0.1471 -0.0570 32337TIP3 H153585 11.599 10.023 11.714 -0.4998 -0.3957 -1.0341 32337TIP3 H253586 11.461 9.995 11.770 0.0390 -2.0054 -0.4634 32338TIP3 OH253587 4.980 10.636 10.906 0.9650 -0.1793 -0.5361 32338TIP3 H153588 5.003 10.688 10.983 0.5531 -0.9863 0.1455 32338TIP3 H253589 4.984 10.545 10.936 -2.2826 -0.4472 -0.5377 32339TIP3 OH253590 8.760 3.844 12.401 -0.2001 -0.1145 0.5142 32339TIP3 H153591 8.853 3.828 12.386 -0.3853 0.4588 -1.6566 32339TIP3 H253592 8.732 3.895 12.325 -2.2068 0.0925 1.3211 32340TIP3 OH253593 9.193 11.052 1.903 -0.3981 0.2864 0.8515 32340TIP3 H153594 9.279 11.085 1.928 0.3466 -1.0777 0.2176 32340TIP3 H253595 9.167 11.105 1.828 1.2401 -1.1391 -0.8189 32341TIP3 OH253596 11.539 11.775 8.799 -0.8691 -0.0951 0.4330 32341TIP3 H153597 11.455 11.732 8.784 -0.6939 0.1089 -1.3621 32341TIP3 H253598 11.600 11.730 8.741 -0.0433 0.6320 0.7152 32342TIP3 OH253599 9.718 9.483 12.421 -0.3083 0.6733 0.7230 32342TIP3 H153600 9.703 9.428 12.344 1.0492 1.3055 -0.0257 32342TIP3 H253601 9.652 9.552 12.414 -0.4120 0.5373 0.3195 32343TIP3 OH253602 1.399 4.087 0.501 -0.4461 -0.0770 -0.1760 32343TIP3 H153603 1.469 4.102 0.439 0.4281 0.4951 0.9168 32343TIP3 H253604 1.329 4.147 0.475 -0.7222 -0.9187 -1.4958 32344TIP3 OH253605 7.624 7.695 3.767 0.1568 -0.2032 -0.3808 32344TIP3 H153606 7.682 7.663 3.837 2.5327 -0.9235 -2.5210 32344TIP3 H253607 7.584 7.616 3.732 -0.6824 0.1083 -0.1385 32345TIP3 OH253608 10.633 7.215 0.568 0.4781 0.5563 0.0225 32345TIP3 H153609 10.670 7.241 0.652 0.2056 2.7485 -0.4689 32345TIP3 H253610 10.541 7.243 0.573 0.3305 0.2601 -0.8300 32346TIP3 OH253611 7.155 1.762 9.543 -0.4631 0.2987 0.3027 32346TIP3 H153612 7.186 1.764 9.633 -2.8032 -1.6950 1.2716 32346TIP3 H253613 7.205 1.693 9.501 -0.6206 0.0026 0.6035 32347TIP3 OH253614 4.744 11.802 3.264 0.3872 0.0778 0.1548 32347TIP3 H153615 4.688 11.830 3.336 0.8345 0.7944 0.2289 32347TIP3 H253616 4.686 11.753 3.206 -0.1810 0.3047 0.5248 32348TIP3 OH253617 3.169 8.151 2.412 0.1256 0.2660 0.3203 32348TIP3 H153618 3.181 8.177 2.503 -0.2655 0.3428 0.3502 32348TIP3 H253619 3.152 8.056 2.416 0.6018 0.1768 0.2865 32349TIP3 OH253620 7.354 5.697 10.333 -0.3157 0.4524 -0.2447 32349TIP3 H153621 7.343 5.783 10.375 0.3746 -0.0393 0.9915 32349TIP3 H253622 7.369 5.637 10.405 -0.6339 -0.7035 -1.1129 32350TIP3 OH253623 4.500 7.859 9.416 -0.3047 0.0101 -0.2664 32350TIP3 H153624 4.583 7.847 9.370 0.6757 1.0603 1.1392 32350TIP3 H253625 4.492 7.780 9.471 -0.2445 -0.0939 -0.4058 32351TIP3 OH253626 0.516 5.947 1.619 0.1537 0.0523 -0.8872 32351TIP3 H153627 0.556 5.877 1.671 -0.3128 -1.8785 -2.9581 32351TIP3 H253628 0.425 5.949 1.649 0.5961 1.1429 0.4927 32352TIP3 OH253629 0.539 9.385 8.322 0.0590 -0.0221 0.6032 32352TIP3 H153630 0.446 9.391 8.298 -0.2245 0.6832 1.7385 32352TIP3 H253631 0.578 9.465 8.286 0.0668 0.0359 0.7394 32353TIP3 OH253632 1.951 6.640 9.038 -0.1430 -0.4439 0.0761 32353TIP3 H153633 2.021 6.620 8.975 -0.2173 -2.1408 0.4915 32353TIP3 H253634 1.977 6.723 9.077 2.1733 -1.4954 0.9132 32354TIP3 OH253635 3.664 5.157 2.304 0.1124 -1.1009 0.7757 32354TIP3 H153636 3.670 5.185 2.395 -1.7394 -1.8652 1.1874 32354TIP3 H253637 3.660 5.239 2.254 2.9305 -0.6503 1.1522 32355TIP3 OH253638 3.802 10.127 4.778 0.2994 -0.5362 -0.2417 32355TIP3 H153639 3.778 10.217 4.755 -2.7679 -1.6713 -2.0752 32355TIP3 H253640 3.883 10.110 4.729 0.7828 1.1029 -0.0577 32356TIP3 OH253641 8.071 10.912 1.124 -0.0193 -0.0659 -0.1072 32356TIP3 H153642 8.164 10.930 1.132 1.2116 -3.8271 -2.9899 32356TIP3 H253643 8.049 10.864 1.204 0.9774 -0.6368 -0.1638 32357TIP3 OH253644 9.028 10.116 11.998 -0.1909 -0.8458 -0.4121 32357TIP3 H153645 8.957 10.169 11.961 -1.6565 -2.7664 -0.5151 32357TIP3 H253646 9.104 10.174 11.997 -1.7286 1.3072 -0.3081 32358TIP3 OH253647 0.366 8.060 10.903 -0.0130 0.2342 0.7772 32358TIP3 H153648 0.430 8.114 10.856 -2.2820 3.6738 1.3028 32358TIP3 H253649 0.404 8.047 10.990 1.2214 -0.3541 0.1739 32359TIP3 OH253650 5.492 4.746 4.618 -0.4032 -0.0127 0.4869 32359TIP3 H153651 5.479 4.681 4.687 -1.6891 -0.6909 -0.3584 32359TIP3 H253652 5.442 4.823 4.648 0.0873 0.1582 0.8900 32360TIP3 OH253653 4.150 11.534 12.553 -0.1013 -0.2795 -0.2581 32360TIP3 H153654 4.088 11.560 12.485 0.5376 0.9612 -0.3923 32360TIP3 H253655 4.225 11.500 12.504 -1.3288 -3.5974 -0.0929 32361TIP3 OH253656 7.863 8.266 11.701 1.0425 0.2000 -0.5265 32361TIP3 H153657 7.899 8.262 11.789 -0.1652 2.9592 0.2276 32361TIP3 H253658 7.771 8.241 11.711 1.1207 -0.3784 -1.1884 32362TIP3 OH253659 6.173 2.126 8.487 0.1716 0.2547 0.4956 32362TIP3 H153660 6.171 2.075 8.406 -0.4827 0.2642 0.4975 32362TIP3 H253661 6.185 2.217 8.459 1.6516 0.0860 0.5074 32363TIP3 OH253662 6.137 8.966 9.311 0.0898 -0.1138 0.4527 32363TIP3 H153663 6.077 8.912 9.259 -0.0332 1.4412 -1.1031 32363TIP3 H253664 6.116 8.944 9.402 -0.9252 -1.6034 -0.0963 32364TIP3 OH253665 11.584 11.685 2.191 -0.0711 0.5207 -0.4251 32364TIP3 H153666 11.608 11.598 2.157 -1.0934 0.3336 -0.7151 32364TIP3 H253667 11.649 11.703 2.258 -0.2303 -0.7780 0.1115 32365TIP3 OH253668 4.263 2.423 9.956 -0.0958 -1.2226 0.2564 32365TIP3 H153669 4.337 2.388 10.006 0.6188 -0.6992 -0.4159 32365TIP3 H253670 4.200 2.451 10.023 0.5198 -1.2348 0.8448 32366TIP3 OH253671 10.887 1.999 9.154 -0.4102 -0.2365 0.1989 32366TIP3 H153672 10.974 2.038 9.145 -0.6402 0.0984 -0.6627 32366TIP3 H253673 10.877 1.945 9.075 -0.7930 -0.6412 0.5239 32367TIP3 OH253674 1.788 0.106 4.336 -0.1547 -0.0420 -0.1656 32367TIP3 H153675 1.793 0.160 4.415 -2.5568 1.1518 -0.7159 32367TIP3 H253676 1.826 0.161 4.268 -2.2872 0.9409 -0.6582 32368TIP3 OH253677 3.422 6.765 11.074 0.4984 -0.4303 -0.0173 32368TIP3 H153678 3.399 6.778 10.982 0.0330 0.5843 0.2306 32368TIP3 H253679 3.497 6.823 11.088 -1.1118 1.5883 0.9026 32369TIP3 OH253680 7.408 9.536 10.160 0.4242 -0.3421 -0.7141 32369TIP3 H153681 7.341 9.513 10.095 0.5312 -0.5108 -0.7656 32369TIP3 H253682 7.443 9.620 10.130 -1.4024 0.9568 0.5919 32370TIP3 OH253683 10.306 0.929 11.106 -0.1832 0.0517 0.0161 32370TIP3 H153684 10.401 0.919 11.104 0.0100 1.4199 0.9791 32370TIP3 H253685 10.285 0.937 11.199 -1.2428 -0.2325 -0.1936 32371TIP3 OH253686 10.111 10.850 2.082 0.2238 0.0657 0.5871 32371TIP3 H153687 10.167 10.834 2.007 0.1378 -1.8817 0.8967 32371TIP3 H253688 10.150 10.801 2.153 -0.5471 0.6331 1.4331 32372TIP3 OH253689 6.229 2.068 12.428 0.3401 0.2181 0.0206 32372TIP3 H153690 6.176 2.092 12.352 0.9009 -0.5043 -0.6210 32372TIP3 H253691 6.166 2.036 12.492 0.0018 -1.1865 -0.9512 32373TIP3 OH253692 5.811 1.764 9.251 0.0692 0.1646 0.5778 32373TIP3 H153693 5.756 1.699 9.209 -0.6830 1.8069 -1.1206 32373TIP3 H253694 5.878 1.713 9.297 -0.5997 -1.7766 -0.5060 32374TIP3 OH253695 10.424 10.834 4.088 0.1521 -0.5022 -0.2263 32374TIP3 H153696 10.382 10.757 4.126 -0.8343 -0.7681 -1.7720 32374TIP3 H253697 10.357 10.902 4.091 1.1208 0.4469 1.4431 32375TIP3 OH253698 8.384 1.403 10.605 0.2188 0.1972 -0.0050 32375TIP3 H153699 8.412 1.491 10.578 -0.1327 0.6562 1.0743 32375TIP3 H253700 8.288 1.408 10.604 0.1889 -0.3711 -0.5322 32376TIP3 OH253701 1.008 4.451 11.972 0.6130 -0.9944 0.1054 32376TIP3 H153702 0.960 4.379 11.930 1.7286 -1.2503 -0.7916 32376TIP3 H253703 1.100 4.426 11.963 1.0531 0.7881 -0.6954 32377TIP3 OH253704 1.416 0.579 4.806 -0.0353 -0.0962 0.5559 32377TIP3 H153705 1.500 0.609 4.841 -0.2966 -0.1130 1.2177 32377TIP3 H253706 1.353 0.644 4.836 0.0391 1.2851 -1.9696 32378TIP3 OH253707 3.915 9.751 0.326 0.4040 -0.3253 -0.7706 32378TIP3 H153708 4.001 9.711 0.315 0.5630 -0.7505 1.5890 32378TIP3 H253709 3.854 9.690 0.283 1.2340 0.1311 -2.7344 32379TIP3 OH253710 6.841 8.103 8.819 0.3986 0.6825 -0.4509 32379TIP3 H153711 6.819 8.012 8.800 -0.7037 0.9315 -0.4469 32379TIP3 H253712 6.923 8.119 8.772 2.1216 -1.0934 1.7465 32380TIP3 OH253713 5.258 6.219 11.539 0.3263 0.1996 -0.8577 32380TIP3 H153714 5.228 6.227 11.630 -0.1412 2.1616 -1.1407 32380TIP3 H253715 5.257 6.309 11.505 2.6554 -0.1600 -2.1359 32381TIP3 OH253716 8.603 7.445 0.758 0.0365 -0.6377 -0.0684 32381TIP3 H153717 8.639 7.396 0.684 0.4328 -1.6328 0.7658 32381TIP3 H253718 8.508 7.438 0.748 -0.0160 1.7495 -2.1194 32382TIP3 OH253719 10.783 4.401 8.774 0.0559 -0.4269 0.3557 32382TIP3 H153720 10.749 4.337 8.838 -0.1030 -0.3530 0.3466 32382TIP3 H253721 10.709 4.417 8.716 0.1566 -0.3807 0.2418 32383TIP3 OH253722 9.932 3.449 10.316 -0.4627 -0.1282 -0.4271 32383TIP3 H153723 9.925 3.541 10.342 -1.1640 0.1326 -1.4729 32383TIP3 H253724 9.957 3.452 10.224 0.4465 -1.0094 -0.2286 32384TIP3 OH253725 8.139 5.030 1.494 0.3738 -0.1458 0.0799 32384TIP3 H153726 8.130 4.966 1.424 -2.8916 0.2570 -0.0377 32384TIP3 H253727 8.102 4.988 1.572 -0.2326 0.9620 0.4236 32385TIP3 OH253728 7.452 3.772 11.340 0.1083 0.1907 -0.0282 32385TIP3 H153729 7.538 3.733 11.358 0.8166 1.6149 -0.2033 32385TIP3 H253730 7.421 3.727 11.262 1.6638 1.1014 -1.2131 32386TIP3 OH253731 8.736 6.399 12.391 0.0408 -0.3061 0.1378 32386TIP3 H153732 8.718 6.336 12.321 -0.2615 0.3451 -0.3814 32386TIP3 H253733 8.690 6.478 12.364 -1.8687 -0.6441 2.0802 32387TIP3 OH253734 1.561 7.376 8.429 0.0866 0.4463 -0.3700 32387TIP3 H153735 1.586 7.286 8.451 1.0789 0.9848 0.8166 32387TIP3 H253736 1.466 7.376 8.431 0.0820 -0.5456 -0.2400 32388TIP3 OH253737 6.265 3.820 12.988 -0.2702 1.0210 0.3847 32388TIP3 H153738 6.318 3.900 12.988 -0.8632 1.4199 0.1788 32388TIP3 H253739 6.328 3.750 13.006 0.1011 1.6312 1.5757 32389TIP3 OH253740 5.635 3.686 9.682 0.3671 -0.3362 0.5833 32389TIP3 H153741 5.566 3.752 9.689 1.0761 0.3994 0.7966 32389TIP3 H253742 5.681 3.708 9.602 0.9300 -0.2417 0.9279 32390TIP3 OH253743 10.776 2.790 9.417 0.5331 -0.2701 -0.2245 32390TIP3 H153744 10.825 2.852 9.471 -0.2561 -0.1854 0.4256 32390TIP3 H253745 10.786 2.823 9.328 1.1286 0.0947 -0.0323 32391TIP3 OH253746 7.233 3.735 9.203 0.0843 0.1615 -0.5744 32391TIP3 H153747 7.186 3.764 9.281 1.1890 0.0255 0.1559 32391TIP3 H253748 7.167 3.737 9.133 -1.2866 -1.0851 0.6257 32392TIP3 OH253749 11.785 5.567 9.734 -0.0645 0.2069 0.6986 32392TIP3 H153750 11.827 5.489 9.696 -1.2561 -1.0294 1.8381 32392TIP3 H253751 11.702 5.574 9.687 -0.2166 0.4427 1.0031 32393TIP3 OH253752 1.620 9.931 0.755 -0.4402 0.0088 -0.9022 32393TIP3 H153753 1.579 9.859 0.804 1.7717 -1.5392 -1.1667 32393TIP3 H253754 1.622 10.004 0.816 -0.3987 -0.9698 0.3184 32394TIP3 OH253755 6.840 8.622 10.701 0.2353 0.3247 0.6584 32394TIP3 H153756 6.765 8.615 10.643 1.3307 1.9462 -1.0740 32394TIP3 H253757 6.813 8.682 10.770 0.0079 1.1280 -0.1157 32395TIP3 OH253758 0.277 6.447 9.053 0.1061 0.0938 0.0289 32395TIP3 H153759 0.272 6.391 8.976 1.2526 -0.5748 0.4082 32395TIP3 H253760 0.263 6.536 9.020 -0.3671 -0.2713 -0.7856 32396TIP3 OH253761 8.658 5.207 11.463 0.0777 -0.3140 0.4080 32396TIP3 H153762 8.724 5.145 11.429 -0.2117 -0.3017 -0.1896 32396TIP3 H253763 8.666 5.283 11.406 -1.1023 -0.6849 -0.2846 32397TIP3 OH253764 7.683 7.494 3.102 0.2017 -0.1130 -0.4080 32397TIP3 H153765 7.711 7.495 3.193 1.4469 -2.1949 -0.7109 32397TIP3 H253766 7.599 7.448 3.103 0.5854 -0.8160 -0.3955 32398TIP3 OH253767 6.467 11.704 12.983 -0.0572 -0.0129 0.0832 32398TIP3 H153768 6.500 11.739 12.900 -1.3847 1.9814 0.3444 32398TIP3 H253769 6.543 11.706 13.041 0.0398 2.2014 -0.0287 32399TIP3 OH253770 11.716 10.890 0.149 0.1559 0.0953 -0.1047 32399TIP3 H153771 11.664 10.844 0.083 -1.1073 1.2040 0.0913 32399TIP3 H253772 11.677 10.865 0.233 -0.0707 0.9377 0.0446 32400TIP3 OH253773 2.931 3.900 12.028 0.1494 0.1279 0.6265 32400TIP3 H153774 2.938 3.820 11.975 -0.5118 0.8419 -0.6137 32400TIP3 H253775 2.966 3.876 12.113 0.1308 -1.4366 0.2318 32401TIP3 OH253776 8.909 3.667 9.916 0.3594 -0.1464 0.3563 32401TIP3 H153777 8.817 3.686 9.898 0.6659 0.5406 -0.5241 32401TIP3 H253778 8.956 3.747 9.894 1.2720 -0.7561 0.0060 32402TIP3 OH253779 9.407 10.077 11.212 0.2976 -0.0775 -0.7294 32402TIP3 H153780 9.417 10.121 11.296 0.4451 0.7096 -1.1501 32402TIP3 H253781 9.384 10.147 11.150 -0.4737 -0.7392 -1.2191 32403TIP3 OH253782 9.312 1.395 11.532 0.2710 0.0649 0.2516 32403TIP3 H153783 9.218 1.378 11.522 0.4053 -0.1551 -0.6351 32403TIP3 H253784 9.319 1.490 11.534 -0.0961 0.0863 1.6093 32404TIP3 OH253785 7.338 2.249 1.194 0.6362 -1.0768 0.0745 32404TIP3 H153786 7.269 2.296 1.146 -0.6570 -1.4501 1.4862 32404TIP3 H253787 7.416 2.261 1.140 -0.0579 1.0687 -0.5907 32405TIP3 OH253788 7.799 9.944 9.370 0.3071 -0.4743 -0.1134 32405TIP3 H153789 7.759 9.939 9.457 -0.1709 -0.4482 -0.3294 32405TIP3 H253790 7.752 10.015 9.326 -0.2937 -1.2833 -0.8107 32406TIP3 OH253791 2.115 9.604 9.990 -0.7742 0.3649 -0.2815 32406TIP3 H153792 2.118 9.512 10.014 2.2215 -0.2155 -2.2600 32406TIP3 H253793 2.026 9.632 10.010 -1.7393 -2.8994 0.5198 32407TIP3 OH253794 2.363 10.985 4.356 0.2275 -0.8714 0.4189 32407TIP3 H153795 2.280 11.031 4.342 2.1132 2.5129 -1.0726 32407TIP3 H253796 2.396 10.968 4.268 2.3105 0.4697 0.8520 32408TIP3 OH253797 9.769 11.216 8.852 -0.4356 -0.2871 0.3379 32408TIP3 H153798 9.741 11.250 8.767 -0.7287 1.3913 1.0723 32408TIP3 H253799 9.687 11.199 8.899 -0.2833 0.8861 1.0647 32409TIP3 OH253800 11.553 0.877 10.211 -0.1676 -0.0814 -0.2133 32409TIP3 H153801 11.493 0.912 10.144 -1.0126 0.1289 0.6293 32409TIP3 H253802 11.623 0.942 10.217 -1.3120 1.1306 0.7665 32410TIP3 OH253803 10.659 5.611 2.793 -0.0652 -0.2905 0.6319 32410TIP3 H153804 10.713 5.539 2.826 0.6736 0.2439 0.6277 32410TIP3 H253805 10.719 5.662 2.739 -0.6786 0.1177 0.3273 32411TIP3 OH253806 9.330 2.471 12.886 -0.4874 0.2340 -0.2984 32411TIP3 H153807 9.283 2.552 12.909 2.4443 1.8387 0.6681 32411TIP3 H253808 9.321 2.416 12.964 -1.3486 0.2093 -0.4081 32412TIP3 OH253809 3.513 2.096 12.984 -0.5479 0.1728 0.3707 32412TIP3 H153810 3.423 2.093 12.952 -0.8177 -1.7371 1.2080 32412TIP3 H253811 3.535 2.189 12.983 -2.6316 0.7153 0.4404 32413TIP3 OH253812 1.539 0.914 11.722 -0.4758 0.0243 -0.3639 32413TIP3 H153813 1.618 0.956 11.689 -0.8752 1.2858 0.2248 32413TIP3 H253814 1.562 0.886 11.811 -0.5530 -0.0333 -0.3616 32414TIP3 OH253815 0.002 6.038 11.468 0.1983 0.4875 0.0557 32414TIP3 H153816 0.010 6.023 11.373 0.3961 1.7623 -0.1436 32414TIP3 H253817 0.077 5.992 11.505 -1.1079 -1.9876 -0.1359 32415TIP3 OH253818 11.774 3.045 8.158 0.1196 0.3590 -0.1664 32415TIP3 H153819 11.740 3.097 8.086 -0.7452 0.0175 -0.0121 32415TIP3 H253820 11.809 2.966 8.117 0.4282 0.5639 -0.2962 32416TIP3 OH253821 9.080 0.726 4.393 0.3390 -0.2731 0.2755 32416TIP3 H153822 9.014 0.780 4.437 0.1355 0.1631 -0.5449 32416TIP3 H253823 9.157 0.731 4.450 0.2197 0.6144 0.3748 32417TIP3 OH253824 6.759 8.352 0.522 0.1276 0.1328 0.2256 32417TIP3 H153825 6.723 8.420 0.580 1.3225 2.0204 -1.1287 32417TIP3 H253826 6.795 8.287 0.582 -0.7578 0.8267 1.5873 32418TIP3 OH253827 6.347 11.448 0.237 0.5167 -0.1287 0.2349 32418TIP3 H153828 6.349 11.538 0.206 -0.5017 -0.8157 -2.0144 32418TIP3 H253829 6.345 11.395 0.158 1.6732 -2.1878 1.4770 32419TIP3 OH253830 8.369 4.804 0.266 -0.7244 0.3002 0.2210 32419TIP3 H153831 8.434 4.753 0.314 -0.7231 -0.8427 -0.9233 32419TIP3 H253832 8.312 4.738 0.227 -3.1061 1.2678 1.8302 32420TIP3 OH253833 11.301 5.385 11.504 -0.0529 -0.0279 0.2223 32420TIP3 H153834 11.221 5.436 11.518 -1.1365 -1.4196 -0.6111 32420TIP3 H253835 11.294 5.354 11.414 1.3100 -0.4023 0.2246 32421TIP3 OH253836 2.772 4.721 8.589 -0.4903 0.3326 -0.3929 32421TIP3 H153837 2.698 4.681 8.635 -0.1466 0.6264 0.4273 32421TIP3 H253838 2.842 4.723 8.653 -0.0157 0.8067 -0.9147 32422TIP3 OH253839 2.673 5.403 9.010 -0.0941 0.4527 -0.1731 32422TIP3 H153840 2.754 5.413 9.059 -0.4361 0.2017 0.4647 32422TIP3 H253841 2.630 5.489 9.017 -0.0763 0.4598 -0.1530 32423TIP3 OH253842 3.014 0.074 1.639 0.5114 -0.4764 0.6221 32423TIP3 H153843 3.099 0.085 1.680 0.9602 1.1658 -0.6211 32423TIP3 H253844 2.964 0.152 1.666 0.5348 0.2102 -1.1788 32424TIP3 OH253845 10.602 9.439 12.232 0.0750 -0.4977 -0.0882 32424TIP3 H153846 10.568 9.351 12.220 -2.9441 0.6236 -0.6727 32424TIP3 H253847 10.567 9.467 12.316 -0.5728 0.7462 -0.7418 32425TIP3 OH253848 7.532 1.962 10.548 -0.1385 0.1745 -0.5381 32425TIP3 H153849 7.604 1.987 10.606 -0.9715 -0.0666 0.6433 32425TIP3 H253850 7.554 2.001 10.464 1.0117 0.7080 -0.0110 32426TIP3 OH253851 11.792 5.279 9.752 -0.3464 0.2215 0.2128 32426TIP3 H153852 11.886 5.281 9.768 -0.4638 -3.5567 2.3131 32426TIP3 H253853 11.779 5.205 9.692 -1.9426 1.3570 -0.9346 32427TIP3 OH253854 3.042 4.897 3.194 -0.0974 -0.9022 -0.3664 32427TIP3 H153855 2.969 4.860 3.244 0.1707 0.8067 1.4190 32427TIP3 H253856 3.002 4.963 3.139 -0.0177 -0.5483 -0.0057 32428TIP3 OH253857 11.150 5.331 2.207 -0.2641 0.3387 -0.2147 32428TIP3 H153858 11.151 5.418 2.165 0.3490 0.6058 0.3394 32428TIP3 H253859 11.209 5.340 2.282 -1.4789 -0.0868 0.8147 32429TIP3 OH253860 6.696 1.381 11.513 -0.0642 0.1165 -0.1892 32429TIP3 H153861 6.660 1.368 11.601 -2.6013 -2.7373 -1.4349 32429TIP3 H253862 6.783 1.342 11.517 -0.2656 -0.2736 1.0077 32430TIP3 OH253863 6.805 3.045 9.056 -0.4077 0.1488 0.5227 32430TIP3 H153864 6.785 3.112 8.992 -0.5848 -1.0222 -0.6995 32430TIP3 H253865 6.899 3.032 9.049 -0.3574 0.3411 0.8334 32431TIP3 OH253866 11.521 0.825 4.233 0.4793 0.8382 -0.4395 32431TIP3 H153867 11.603 0.860 4.199 -0.5271 2.2209 -1.5752 32431TIP3 H253868 11.459 0.834 4.161 0.1266 -3.6518 -0.9679 32432TIP3 OH253869 6.229 2.629 8.295 -0.5530 0.2337 -0.1223 32432TIP3 H153870 6.321 2.654 8.289 -0.0420 -1.3773 0.5401 32432TIP3 H253871 6.208 2.595 8.209 -0.3070 -0.1205 -0.0421 32433TIP3 OH253872 5.681 0.383 4.001 -0.5467 -0.2125 0.0742 32433TIP3 H153873 5.597 0.340 3.982 -0.5454 -0.3412 0.3567 32433TIP3 H253874 5.690 0.449 3.932 -1.0845 0.0901 0.2879 32434TIP3 OH253875 8.518 1.692 4.431 0.1437 -0.0594 0.8106 32434TIP3 H153876 8.606 1.660 4.411 0.7243 2.1669 -0.4829 32434TIP3 H253877 8.531 1.770 4.483 -0.9008 1.5888 -1.2482 32435TIP3 OH253878 5.517 5.143 1.783 -0.4787 -0.4263 -0.4059 32435TIP3 H153879 5.581 5.161 1.851 -1.1887 2.2306 -0.3169 32435TIP3 H253880 5.562 5.086 1.721 1.0635 -0.7289 0.9505 32436TIP3 OH253881 1.159 10.542 4.039 -0.1930 -0.6854 0.7629 32436TIP3 H153882 1.105 10.463 4.044 -0.3715 -0.5033 1.9241 32436TIP3 H253883 1.096 10.613 4.026 0.0542 -0.8275 -1.8439 32437TIP3 OH253884 7.403 2.547 10.564 0.2187 0.2510 0.2144 32437TIP3 H153885 7.361 2.530 10.649 -1.6352 0.0976 -0.6908 32437TIP3 H253886 7.404 2.642 10.557 -1.8251 0.2611 -0.5810 32438TIP3 OH253887 3.804 10.346 2.154 -0.3945 0.0733 -0.4286 32438TIP3 H153888 3.740 10.417 2.161 -1.9536 -1.3496 0.5457 32438TIP3 H253889 3.817 10.317 2.244 -2.8786 -3.4083 -1.0051 32439TIP3 OH253890 3.244 8.190 2.679 -0.1389 0.0694 -0.3227 32439TIP3 H153891 3.246 8.148 2.765 -0.4272 3.6484 1.6105 32439TIP3 H253892 3.333 8.223 2.666 -0.1382 -0.3028 -1.3575 32440TIP3 OH253893 2.068 10.410 3.200 0.1226 0.2859 -0.0233 32440TIP3 H153894 2.031 10.480 3.254 -2.6185 -1.7942 1.0177 32440TIP3 H253895 2.008 10.400 3.127 0.8530 -0.5042 -0.5398 32441TIP3 OH253896 11.439 10.618 0.274 -0.2372 -0.1455 -0.1260 32441TIP3 H153897 11.479 10.597 0.190 -0.4947 -1.5684 0.0803 32441TIP3 H253898 11.510 10.656 0.326 0.5016 -1.2471 -0.2800 32442TIP3 OH253899 8.757 3.040 10.044 -0.5429 -0.0729 0.2832 32442TIP3 H153900 8.734 3.004 10.130 0.3877 -1.5586 -0.0641 32442TIP3 H253901 8.774 3.132 10.061 -3.7617 0.5102 1.0739 32443TIP3 OH253902 1.883 11.478 0.335 0.0734 0.3633 0.4588 32443TIP3 H153903 1.978 11.482 0.338 0.1419 0.9348 -1.2637 32443TIP3 H253904 1.863 11.385 0.325 0.4655 0.2766 0.4846 32444TIP3 OH253905 5.924 1.898 10.268 -0.5308 -0.0854 0.2235 32444TIP3 H153906 5.966 1.940 10.192 1.4597 2.2281 2.4051 32444TIP3 H253907 5.859 1.962 10.296 -0.2384 -0.2472 1.2852 32445TIP3 OH253908 5.691 1.699 10.552 0.0556 -0.5778 -0.3164 32445TIP3 H153909 5.646 1.642 10.614 -0.0416 1.3104 1.4366 32445TIP3 H253910 5.780 1.665 10.548 -0.6172 -2.3984 -1.3734 32446TIP3 OH253911 4.393 3.954 0.384 0.1245 -0.0136 0.3452 32446TIP3 H153912 4.400 4.008 0.306 -0.7194 0.2996 0.4865 32446TIP3 H253913 4.300 3.952 0.405 0.2027 -1.0433 0.6792 32447TIP3 OH253914 4.019 0.511 1.273 0.5830 0.2317 -0.2226 32447TIP3 H153915 3.950 0.444 1.270 -0.6711 1.5004 -0.6486 32447TIP3 H253916 4.060 0.508 1.187 2.1971 -1.6057 0.5240 32448TIP3 OH253917 3.416 4.481 4.192 -0.5472 -0.0040 0.2556 32448TIP3 H153918 3.465 4.538 4.251 2.9537 -0.7544 -1.6527 32448TIP3 H253919 3.423 4.522 4.107 1.5167 -2.7131 -1.0615 32449TIP3 OH253920 5.060 5.466 11.302 0.1745 -0.0965 -0.2452 32449TIP3 H153921 5.133 5.470 11.240 -0.2719 -0.0633 -0.7768 32449TIP3 H253922 5.020 5.380 11.287 -1.0812 0.6368 -1.3478 32450TIP3 OH253923 11.467 7.299 11.181 -0.1649 -0.0233 -0.1560 32450TIP3 H153924 11.399 7.237 11.208 -2.3580 2.3242 0.0716 32450TIP3 H253925 11.541 7.244 11.156 -2.1085 -2.7238 -0.3662 32451TIP3 OH253926 8.955 5.553 0.552 0.0639 0.1576 -0.5195 32451TIP3 H153927 8.868 5.594 0.545 0.3629 1.3844 1.8767 32451TIP3 H253928 9.013 5.613 0.504 -0.1151 0.3584 -0.4893 32452TIP3 OH253929 1.728 3.692 10.540 0.0795 0.0792 -0.4577 32452TIP3 H153930 1.703 3.696 10.448 -2.8311 -0.0619 0.2491 32452TIP3 H253931 1.824 3.686 10.538 0.0323 -2.0069 -3.5135 32453TIP3 OH253932 0.119 4.640 12.708 0.4521 -0.0649 -0.2840 32453TIP3 H153933 0.027 4.650 12.684 -0.2480 -0.1090 2.1513 32453TIP3 H253934 0.124 4.672 12.798 2.3327 -2.1801 0.4564 32454TIP3 OH253935 10.752 5.400 3.282 0.1816 0.1983 0.0534 32454TIP3 H153936 10.735 5.341 3.208 0.3980 0.7777 -0.4689 32454TIP3 H253937 10.706 5.360 3.356 -0.2094 -0.2873 -0.4437 32455TIP3 OH253938 5.719 6.986 2.885 0.7702 -0.2844 0.4352 32455TIP3 H153939 5.718 6.932 2.806 0.4561 0.6514 -0.2098 32455TIP3 H253940 5.670 6.935 2.950 -0.6791 -0.1885 -0.5571 32456TIP3 OH253941 3.934 5.867 0.049 0.1786 -0.4354 0.7741 32456TIP3 H153942 3.872 5.939 0.047 -1.2886 -1.6641 0.3313 32456TIP3 H253943 3.996 5.886 -0.022 -1.5377 -0.7236 -0.8661 32457TIP3 OH253944 5.926 1.196 1.756 -0.1393 0.1755 0.3676 32457TIP3 H153945 6.018 1.176 1.774 -0.1806 -0.7216 -0.3318 32457TIP3 H253946 5.890 1.224 1.840 0.7171 0.3293 0.6912 32458TIP3 OH253947 8.512 3.696 9.449 0.0285 0.0310 0.0076 32458TIP3 H153948 8.507 3.623 9.510 -2.1148 0.3681 0.3292 32458TIP3 H253949 8.464 3.666 9.372 -0.2055 0.8105 -0.1587 32459TIP3 OH253950 1.695 8.065 11.968 -0.3829 -0.5645 -0.0913 32459TIP3 H153951 1.790 8.063 11.976 -0.4287 0.0426 0.7565 32459TIP3 H253952 1.668 8.143 12.017 -1.3518 -0.9833 0.0675 32460TIP3 OH253953 9.953 6.792 9.423 -0.8115 0.8040 -0.0590 32460TIP3 H153954 9.891 6.794 9.497 -0.7040 0.5887 0.0377 32460TIP3 H253955 9.897 6.782 9.346 -1.0206 2.3460 -0.1306 32461TIP3 OH253956 2.925 6.104 12.949 -0.4805 0.0781 -0.1162 32461TIP3 H153957 2.924 6.017 12.910 1.5843 -0.7332 1.4660 32461TIP3 H253958 3.015 6.115 12.982 -1.5215 1.5087 2.5360 32462TIP3 OH253959 8.771 2.907 3.283 0.4825 0.6262 -0.1437 32462TIP3 H153960 8.716 2.947 3.350 -0.3388 -0.1941 -0.3172 32462TIP3 H253961 8.844 2.968 3.273 0.6109 0.7788 1.4763 32463TIP3 OH253962 8.295 10.334 1.204 0.8828 -0.3639 -0.3282 32463TIP3 H153963 8.269 10.394 1.274 3.7897 1.3252 -0.5067 32463TIP3 H253964 8.288 10.387 1.124 -0.2252 -1.5605 -1.0551 32464TIP3 OH253965 0.100 6.710 11.520 -0.3261 -0.0282 0.6598 32464TIP3 H153966 0.103 6.796 11.563 1.6737 0.2521 0.0500 32464TIP3 H253967 0.029 6.717 11.456 0.5026 1.5354 -0.1161 32465TIP3 OH253968 11.531 3.454 4.651 0.4271 0.1069 -0.6470 32465TIP3 H153969 11.596 3.490 4.711 -0.0547 -0.4548 0.2187 32465TIP3 H253970 11.583 3.404 4.588 0.9196 0.5759 -0.6296 32466TIP3 OH253971 10.345 4.156 1.364 -0.0974 -0.1358 -0.3121 32466TIP3 H153972 10.410 4.223 1.342 0.0701 -0.1006 0.2717 32466TIP3 H253973 10.261 4.201 1.356 0.0803 0.7139 1.8867 32467TIP3 OH253974 11.418 8.204 9.393 -0.4844 0.2225 -0.2085 32467TIP3 H153975 11.489 8.143 9.375 -1.5465 -0.9390 -0.5956 32467TIP3 H253976 11.455 8.290 9.372 0.7832 -0.3501 -0.4443 32468TIP3 OH253977 11.313 8.565 3.956 -0.3107 0.2292 0.1903 32468TIP3 H153978 11.256 8.537 3.885 1.4397 -0.9578 -0.8126 32468TIP3 H253979 11.293 8.659 3.967 -0.9336 0.3348 -1.5444 32469TIP3 OH253980 3.939 4.602 8.635 0.1565 -0.2538 -0.6087 32469TIP3 H153981 4.026 4.596 8.596 -0.1390 -2.9556 -1.0196 32469TIP3 H253982 3.951 4.573 8.725 -0.1801 0.2204 -0.4059 32470TIP3 OH253983 10.236 7.509 12.923 -0.2058 -0.2943 0.0881 32470TIP3 H153984 10.209 7.518 13.015 -0.3778 -0.3960 0.0472 32470TIP3 H253985 10.160 7.538 12.873 0.2443 0.7385 -0.0171 32471TIP3 OH253986 5.688 8.159 1.202 0.1572 0.2615 -0.2103 32471TIP3 H153987 5.763 8.117 1.245 1.0691 1.5209 -0.5326 32471TIP3 H253988 5.669 8.103 1.126 0.1658 -0.5667 0.3841 32472TIP3 OH253989 8.145 5.292 0.580 0.0162 -0.1899 0.1286 32472TIP3 H153990 8.077 5.320 0.518 0.2194 -0.8498 -0.3988 32472TIP3 H253991 8.206 5.241 0.527 0.9253 0.3864 0.5989 32473TIP3 OH253992 2.127 3.906 8.389 0.1346 -0.3084 -0.5529 32473TIP3 H153993 2.216 3.942 8.388 -0.0085 0.0577 -1.3855 32473TIP3 H253994 2.127 3.844 8.462 0.2362 1.7929 1.3554 32474TIP3 OH253995 0.834 1.419 2.146 0.2710 -0.2239 -0.0809 32474TIP3 H153996 0.809 1.465 2.066 -1.5404 -0.7264 0.1744 32474TIP3 H253997 0.821 1.484 2.215 0.1821 -0.3303 0.0007 32475TIP3 OH253998 5.879 1.992 1.980 0.2143 0.1727 -0.0736 32475TIP3 H153999 5.830 2.072 1.960 -0.8357 -0.3549 0.3216 32475TIP3 H254000 5.879 1.987 2.076 1.2581 0.2819 -0.0556 32476TIP3 OH254001 0.769 10.580 4.999 -0.4730 0.2877 0.1033 32476TIP3 H154002 0.808 10.649 5.053 -1.6865 -0.1603 1.6187 32476TIP3 H254003 0.680 10.610 4.983 -0.2742 0.1734 -1.2625 32477TIP3 OH254004 11.277 8.829 9.484 -0.2279 0.4088 -0.1825 32477TIP3 H154005 11.290 8.767 9.556 -1.7316 -1.0586 -1.1187 32477TIP3 H254006 11.329 8.795 9.412 0.4316 1.2877 -0.1297 32478TIP3 OH254007 4.645 4.072 9.063 0.0625 0.3465 0.3689 32478TIP3 H154008 4.628 4.161 9.094 0.2297 0.7047 -0.5435 32478TIP3 H254009 4.721 4.080 9.006 -1.1961 0.0017 -1.4372 32479TIP3 OH254010 6.536 1.410 8.932 -0.2858 -0.1545 0.3791 32479TIP3 H154011 6.589 1.478 8.890 -1.2483 -0.5826 -1.6947 32479TIP3 H254012 6.596 1.365 8.990 0.1750 2.9747 2.5575 32480TIP3 OH254013 10.018 0.867 11.999 0.1320 -0.5239 0.6083 32480TIP3 H154014 10.009 0.781 11.958 0.6505 -0.6326 0.7220 32480TIP3 H254015 10.111 0.888 11.992 -0.1641 0.5677 -0.4985 32481TIP3 OH254016 7.972 5.041 3.174 0.4715 -0.6398 -0.6722 32481TIP3 H154017 8.002 5.033 3.084 -1.1538 -2.3647 -1.1212 32481TIP3 H254018 7.878 5.060 3.167 0.4988 0.1404 0.6702 32482TIP3 OH254019 8.931 1.524 4.764 0.1647 -0.1189 0.4331 32482TIP3 H154020 8.903 1.537 4.855 1.5202 0.1084 0.8374 32482TIP3 H254021 8.912 1.432 4.745 1.5444 -0.6752 1.5770 32483TIP3 OH254022 2.160 11.041 2.069 -0.0298 -0.6080 -0.4223 32483TIP3 H154023 2.150 11.004 1.981 -0.2687 -0.5204 -0.4309 32483TIP3 H254024 2.177 11.134 2.054 0.4050 -0.6768 -0.3930 32484TIP3 OH254025 2.263 9.704 0.403 -0.0768 -0.8186 0.1631 32484TIP3 H154026 2.221 9.654 0.473 0.1551 1.1872 1.8428 32484TIP3 H254027 2.193 9.757 0.365 0.1194 -0.6200 0.0731 32485TIP3 OH254028 8.654 6.087 9.914 -0.5713 -1.0037 0.1152 32485TIP3 H154029 8.613 6.119 9.834 -0.9720 -0.6504 0.4518 32485TIP3 H254030 8.717 6.155 9.938 -1.2293 -0.5781 0.6823 32486TIP3 OH254031 1.586 2.589 2.398 -0.0261 0.4845 0.7904 32486TIP3 H154032 1.640 2.520 2.437 -0.3757 0.8024 1.8929 32486TIP3 H254033 1.648 2.661 2.382 -0.0399 0.7094 1.6954 32487TIP3 OH254034 7.103 2.616 2.874 -0.1932 -0.4044 0.9568 32487TIP3 H154035 7.031 2.554 2.869 -0.8133 0.2715 1.3102 32487TIP3 H254036 7.176 2.572 2.830 -1.5145 -0.1265 -1.6947 32488TIP3 OH254037 0.519 1.668 3.544 -0.0380 -0.0042 0.1214 32488TIP3 H154038 0.513 1.653 3.450 1.8402 -0.3021 0.0024 32488TIP3 H254039 0.475 1.751 3.559 -1.6795 -0.6743 -0.7700 32489TIP3 OH254040 7.226 8.542 9.540 -0.2517 -0.0315 0.3614 32489TIP3 H154041 7.132 8.543 9.524 -0.1387 0.5007 -0.2930 32489TIP3 H254042 7.239 8.470 9.602 -0.9824 -0.6245 -0.1637 32490TIP3 OH254043 4.787 6.762 12.539 0.1230 0.5569 0.1794 32490TIP3 H154044 4.827 6.725 12.460 -0.5435 0.4753 -0.1304 32490TIP3 H254045 4.861 6.787 12.594 0.6246 -1.4967 0.5196 32491TIP3 OH254046 2.717 7.306 1.361 -0.3894 -0.5375 0.0901 32491TIP3 H154047 2.784 7.239 1.354 -0.3363 -0.6357 1.3376 32491TIP3 H254048 2.664 7.280 1.436 -1.1350 0.1532 -0.1692 32492TIP3 OH254049 11.519 2.769 2.825 -0.4935 0.6537 -0.1943 32492TIP3 H154050 11.480 2.756 2.911 -0.2315 -1.1436 -0.3127 32492TIP3 H254051 11.610 2.791 2.843 -0.2203 -0.5863 -0.0128 32493TIP3 OH254052 7.277 4.546 3.424 0.3195 0.4246 0.3848 32493TIP3 H154053 7.324 4.521 3.345 1.1406 -1.4570 1.4040 32493TIP3 H254054 7.228 4.625 3.399 0.4712 -0.1623 -1.9947 32494TIP3 OH254055 6.830 11.246 1.945 -0.2481 -0.0204 -0.0295 32494TIP3 H154056 6.845 11.186 1.872 -2.0002 -1.1766 0.4801 32494TIP3 H254057 6.841 11.333 1.908 1.2117 -0.6229 -1.0803 32495TIP3 OH254058 9.708 5.472 9.472 0.1071 0.5645 0.4614 32495TIP3 H154059 9.758 5.423 9.407 -3.9538 0.0006 -2.6198 32495TIP3 H254060 9.689 5.407 9.541 0.9509 -0.0767 0.1057 32496TIP3 OH254061 2.005 2.078 11.994 0.1118 0.1423 -0.2818 32496TIP3 H154062 2.035 2.150 12.050 -1.2619 1.1335 -0.7555 32496TIP3 H254063 1.922 2.050 12.035 -1.2471 1.3013 -2.1111 32497TIP3 OH254064 6.617 9.021 8.606 0.0932 0.0614 0.0800 32497TIP3 H154065 6.568 9.099 8.578 -0.2127 0.3067 1.2631 32497TIP3 H254066 6.706 9.036 8.574 0.2201 1.2570 0.9202 32498TIP3 OH254067 6.121 7.469 12.652 -0.0303 0.3522 -0.1786 32498TIP3 H154068 6.158 7.380 12.654 0.7798 0.6811 -0.0197 32498TIP3 H254069 6.198 7.526 12.649 -0.4430 1.1174 1.9334 32499TIP3 OH254070 4.899 6.758 1.343 0.3967 -0.1122 0.3094 32499TIP3 H154071 4.885 6.837 1.289 -1.2002 -0.0885 0.7138 32499TIP3 H254072 4.890 6.789 1.433 -0.4405 -0.7848 0.4626 32500TIP3 OH254073 2.404 7.348 12.063 -0.7683 0.8799 0.0844 32500TIP3 H154074 2.452 7.426 12.036 -0.3974 0.7263 0.2994 32500TIP3 H254075 2.468 7.277 12.059 -1.2728 0.4426 -0.7953 32501TIP3 OH254076 2.613 4.266 0.670 0.2365 0.3486 -0.9307 32501TIP3 H154077 2.559 4.190 0.648 0.9340 -0.2684 -0.5560 32501TIP3 H254078 2.567 4.308 0.743 0.3151 -0.2348 -0.5410 32502TIP3 OH254079 5.955 7.403 8.233 -0.1063 -0.7039 0.5239 32502TIP3 H154080 5.951 7.395 8.328 0.1080 2.0146 0.8251 32502TIP3 H254081 5.867 7.431 8.208 0.1578 -0.2919 0.0558 32503TIP3 OH254082 6.965 10.189 9.338 -0.1041 -0.0355 0.2968 32503TIP3 H154083 6.955 10.269 9.287 0.7467 -0.8089 -1.1593 32503TIP3 H254084 7.047 10.150 9.306 -0.8284 -1.8139 0.4632 32504TIP3 OH254085 3.882 7.442 7.958 0.0633 0.1048 0.1961 32504TIP3 H154086 3.876 7.394 7.876 0.1553 -0.3791 0.4693 32504TIP3 H254087 3.952 7.398 8.006 -1.2824 -0.8656 1.3449 32505TIP3 OH254088 -0.008 2.248 2.702 0.1228 0.1822 -0.4331 32505TIP3 H154089 -0.051 2.333 2.701 1.7035 1.0639 -3.3687 32505TIP3 H254090 0.065 2.257 2.641 -1.5710 -4.2246 -3.6335 32506TIP3 OH254091 3.076 6.464 9.672 -0.2334 0.0267 0.5492 32506TIP3 H154092 2.982 6.451 9.656 -0.0182 -1.4627 0.3630 32506TIP3 H254093 3.081 6.497 9.761 -0.9094 -0.5115 0.7973 32507TIP3 OH254094 10.196 4.379 3.930 0.1608 0.2837 -0.1915 32507TIP3 H154095 10.289 4.356 3.925 -0.1552 -0.9738 -0.6657 32507TIP3 H254096 10.179 4.425 3.848 0.4228 0.7641 0.0195 32508TIP3 OH254097 3.284 9.236 9.959 -0.1014 0.0365 0.2680 32508TIP3 H154098 3.267 9.144 9.940 0.5282 0.2115 -1.3237 32508TIP3 H254099 3.310 9.237 10.051 -0.4754 -1.3210 0.4158 32509TIP3 OH254100 6.336 0.879 0.673 -0.3829 -0.4385 0.6419 32509TIP3 H154101 6.306 0.918 0.592 -1.0562 -2.6749 -0.2630 32509TIP3 H254102 6.306 0.939 0.742 -3.3490 -0.4635 -0.4848 32510TIP3 OH254103 0.579 9.772 12.478 -0.3890 0.8492 -0.4950 32510TIP3 H154104 0.607 9.862 12.497 1.2210 0.3720 -0.4496 32510TIP3 H254105 0.624 9.749 12.396 -0.4196 -0.0694 -0.2679 32511TIP3 OH254106 10.438 0.361 11.903 -0.6771 -0.6520 -0.4611 32511TIP3 H154107 10.444 0.369 11.998 -1.6321 -1.5593 -0.3031 32511TIP3 H254108 10.455 0.449 11.870 1.9322 -0.7364 0.3985 32512TIP3 OH254109 6.389 11.558 8.015 -0.0241 0.1464 0.0504 32512TIP3 H154110 6.424 11.500 8.083 0.8685 -1.2377 -1.5321 32512TIP3 H254111 6.325 11.504 7.968 -0.9023 1.2013 0.0015 32513TIP3 OH254112 8.637 3.006 4.420 -0.3429 0.1782 -0.3114 32513TIP3 H154113 8.579 3.081 4.414 -1.0954 -0.3370 0.4256 32513TIP3 H254114 8.584 2.932 4.392 -0.0768 -0.3148 0.4535 32514TIP3 OH254115 11.776 3.166 2.557 0.1218 0.0226 -0.5580 32514TIP3 H154116 11.759 3.142 2.466 0.7516 -0.1766 -0.6306 32514TIP3 H254117 11.866 3.199 2.556 0.5494 -1.0957 0.1961 32515TIP3 OH254118 8.621 2.644 1.407 -0.0196 -0.3027 0.4467 32515TIP3 H154119 8.561 2.648 1.481 -0.5456 -0.5031 0.0401 32515TIP3 H254120 8.708 2.657 1.445 -0.3237 0.0036 1.0398 32516TIP3 OH254121 2.047 11.509 3.466 -0.2490 0.0678 0.6132 32516TIP3 H154122 1.996 11.582 3.500 0.4298 0.9939 -0.2836 32516TIP3 H254123 1.983 11.451 3.426 -0.6423 1.1647 -0.4052 32517TIP3 OH254124 5.385 11.508 1.091 0.3553 -0.0610 0.6108 32517TIP3 H154125 5.449 11.516 1.162 -0.0489 -1.8465 1.2364 32517TIP3 H254126 5.302 11.534 1.131 0.0781 -1.3370 0.9193 32518TIP3 OH254127 8.818 2.656 3.171 -0.4120 -0.7671 -0.1784 32518TIP3 H154128 8.813 2.732 3.228 -2.6349 0.8084 -2.2957 32518TIP3 H254129 8.741 2.604 3.194 -0.3503 -1.0304 -0.5603 32519TIP3 OH254130 6.614 6.132 8.706 0.0088 -0.0244 -0.0326 32519TIP3 H154131 6.665 6.063 8.748 -0.9038 0.3300 1.7592 32519TIP3 H254132 6.676 6.203 8.693 0.5764 -0.5752 -0.3728 32520TIP3 OH254133 4.423 9.623 9.788 0.0141 -0.3291 0.5687 32520TIP3 H154134 4.451 9.546 9.737 2.8337 -0.5019 2.1707 32520TIP3 H254135 4.411 9.590 9.877 -0.8247 0.7241 0.8650 32521TIP3 OH254136 0.460 2.692 0.982 0.0929 -0.1276 -0.4568 32521TIP3 H154137 0.427 2.750 1.051 -1.5735 -2.1400 0.5205 32521TIP3 H254138 0.407 2.714 0.905 0.0433 0.2044 -0.3297 32522TIP3 OH254139 3.852 5.762 12.527 0.0778 -0.0392 0.0460 32522TIP3 H154140 3.939 5.745 12.491 0.5341 1.5859 0.3078 32522TIP3 H254141 3.864 5.752 12.622 -1.0081 -3.8365 -0.0544 32523TIP3 OH254142 11.746 6.716 11.405 0.3626 -0.4013 0.5595 32523TIP3 H154143 11.694 6.795 11.393 0.5743 -0.4530 -0.8228 32523TIP3 H254144 11.697 6.665 11.470 -0.4787 0.2536 0.4534 32524TIP3 OH254145 6.788 6.640 10.783 0.6785 -0.3289 0.0462 32524TIP3 H154146 6.795 6.614 10.875 1.9160 -0.3169 -0.0282 32524TIP3 H254147 6.700 6.678 10.775 0.0374 -1.5826 0.8927 32525TIP3 OH254148 4.810 9.312 1.495 -0.0499 -0.0143 -0.8740 32525TIP3 H154149 4.901 9.344 1.495 0.4806 -1.4520 -0.1743 32525TIP3 H254150 4.764 9.374 1.551 1.3058 -1.2505 1.8187 32526TIP3 OH254151 6.564 6.075 4.008 -0.1933 -0.2988 0.6194 32526TIP3 H154152 6.654 6.104 4.014 -0.0160 -0.0262 -2.0871 32526TIP3 H254153 6.555 6.008 4.076 1.7265 0.3437 1.5593 32527TIP3 OH254154 11.420 0.166 3.153 -0.3423 0.6554 -0.0823 32527TIP3 H154155 11.395 0.130 3.068 0.4094 0.6406 -0.3048 32527TIP3 H254156 11.495 0.113 3.180 -0.1950 1.0584 0.3043 32528TIP3 OH254157 4.279 2.524 4.477 0.0396 -0.3589 0.0455 32528TIP3 H154158 4.365 2.566 4.474 -0.3577 0.4674 -0.2656 32528TIP3 H254159 4.242 2.550 4.561 0.0247 -0.5644 0.1026 32529TIP3 OH254160 6.377 7.084 8.559 -0.2420 -0.1151 0.4195 32529TIP3 H154161 6.336 7.160 8.518 -1.9442 -0.5501 1.2164 32529TIP3 H254162 6.431 7.121 8.629 -0.3783 0.4156 0.2515 32530TIP3 OH254163 8.435 1.242 1.020 -0.1937 0.1500 -0.3286 32530TIP3 H154164 8.499 1.306 1.051 0.8804 -0.0845 -1.9062 32530TIP3 H254165 8.363 1.247 1.083 0.5885 1.6991 0.5066 32531TIP3 OH254166 2.949 3.017 3.249 0.1313 -0.1329 0.3987 32531TIP3 H154167 2.923 3.091 3.304 -2.1041 -1.3346 1.0538 32531TIP3 H254168 2.997 2.959 3.308 1.7986 0.6711 -0.0933 32532TIP3 OH254169 11.020 10.919 9.852 0.2440 0.0961 0.7626 32532TIP3 H154170 10.928 10.910 9.828 0.4970 -2.8036 0.5209 32532TIP3 H254171 11.068 10.904 9.770 0.9353 -1.6707 1.4393 32533TIP3 OH254172 3.553 4.368 0.117 -0.0016 -0.3961 0.3510 32533TIP3 H154173 3.643 4.350 0.145 0.0932 -1.5274 -0.6136 32533TIP3 H254174 3.558 4.451 0.070 0.5346 -0.4724 0.2708 32534TIP3 OH254175 7.622 10.110 12.827 0.6833 -0.2729 -0.2030 32534TIP3 H154176 7.589 10.021 12.837 0.5023 -0.2606 -0.6837 32534TIP3 H254177 7.701 10.101 12.774 3.1497 -0.6519 3.1747 32535TIP3 OH254178 5.722 3.421 3.795 -0.4710 0.2049 0.3465 32535TIP3 H154179 5.654 3.353 3.797 0.4793 -0.7579 1.1232 32535TIP3 H254180 5.797 3.381 3.839 0.2775 1.6033 0.3902 32536TIP3 OH254181 7.978 1.037 10.443 0.1169 0.2446 0.3508 32536TIP3 H154182 7.999 0.944 10.438 -0.9103 0.0641 -0.9893 32536TIP3 H254183 8.027 1.068 10.519 -0.2053 -1.5702 1.3614 32537TIP3 OH254184 3.773 7.791 4.479 -0.2255 -0.1126 -0.6661 32537TIP3 H154185 3.760 7.864 4.540 -1.7506 0.4972 -1.6476 32537TIP3 H254186 3.837 7.825 4.416 0.4285 -0.2941 -0.1054 32538TIP3 OH254187 8.069 8.365 12.459 0.6033 -0.0906 0.4210 32538TIP3 H154188 8.070 8.328 12.371 0.4112 0.0220 0.3717 32538TIP3 H254189 8.149 8.418 12.464 0.5986 -0.0741 0.3075 32539TIP3 OH254190 10.241 10.167 2.367 -0.5105 0.5112 0.9162 32539TIP3 H154191 10.310 10.171 2.301 -2.7849 -0.0649 -1.6958 32539TIP3 H254192 10.283 10.129 2.444 2.0951 0.3710 -0.4691 32540TIP3 OH254193 6.427 1.730 11.905 0.0030 -0.4518 0.4684 32540TIP3 H154194 6.503 1.765 11.859 0.4515 -2.3992 -0.3833 32540TIP3 H254195 6.433 1.767 11.993 0.2053 1.8183 -0.4316 32541TIP3 OH254196 10.101 10.485 4.319 -0.3076 0.1078 -0.6144 32541TIP3 H154197 10.040 10.453 4.252 -0.0690 -1.6944 -0.0009 32541TIP3 H254198 10.045 10.526 4.385 -1.0151 -2.3485 0.4036 32542TIP3 OH254199 10.718 6.625 1.022 0.5577 -0.3477 0.0394 32542TIP3 H154200 10.692 6.597 1.110 -0.8651 0.4428 -0.0860 32542TIP3 H254201 10.772 6.702 1.037 2.6617 -1.7862 0.2918 32543TIP3 OH254202 3.729 4.510 12.840 -0.0431 0.7088 0.4037 32543TIP3 H154203 3.772 4.467 12.915 -0.1002 1.8007 1.0788 32543TIP3 H254204 3.676 4.579 12.879 -1.5008 0.1651 -0.5128 32544TIP3 OH254205 1.437 0.595 11.843 0.3062 0.3066 -0.0546 32544TIP3 H154206 1.467 0.676 11.802 1.2814 -0.3037 -0.5701 32544TIP3 H254207 1.494 0.583 11.919 -1.5661 1.4980 1.6638 32545TIP3 OH254208 8.454 6.208 10.561 -0.2925 -0.2195 0.1778 32545TIP3 H154209 8.491 6.203 10.649 0.3343 0.2360 -0.0585 32545TIP3 H254210 8.383 6.143 10.561 -0.0061 -0.5356 0.8749 32546TIP3 OH254211 5.582 11.615 9.520 -0.4418 0.2461 0.4348 32546TIP3 H154212 5.579 11.606 9.425 -0.4799 0.3747 0.4236 32546TIP3 H254213 5.604 11.527 9.552 -0.4503 0.1974 0.3093 32547TIP3 OH254214 3.896 4.630 11.031 -0.3585 0.6927 -0.0255 32547TIP3 H154215 3.904 4.725 11.022 -1.3317 1.0173 2.0386 32547TIP3 H254216 3.977 4.603 11.073 0.7360 0.2723 -2.2126 32548TIP3 OH254217 11.745 1.973 10.239 0.3133 0.6616 0.4087 32548TIP3 H154218 11.713 1.930 10.159 2.9034 -0.8958 0.0930 32548TIP3 H254219 11.688 1.939 10.308 -0.8122 0.6174 -0.4984 32549TIP3 OH254220 11.278 11.405 9.785 0.2840 -0.2142 -0.0414 32549TIP3 H154221 11.258 11.333 9.845 0.5005 -1.2556 -1.1768 32549TIP3 H254222 11.363 11.383 9.748 0.6751 0.9940 0.0895 32550TIP3 OH254223 11.591 8.106 0.049 0.4510 -0.6312 0.1872 32550TIP3 H154224 11.573 8.133 0.139 -0.7876 1.0864 -0.5328 32550TIP3 H254225 11.686 8.099 0.044 0.5850 0.1635 1.3837 32551TIP3 OH254226 11.135 2.793 12.331 -0.5328 -0.2076 0.1387 32551TIP3 H154227 11.123 2.712 12.381 -4.5232 -0.0280 -0.1920 32551TIP3 H254228 11.152 2.763 12.242 -1.0959 -0.6954 0.1863 32552TIP3 OH254229 7.072 8.056 11.852 -0.3007 -0.1039 0.0515 32552TIP3 H154230 7.073 7.971 11.896 1.3176 0.3803 1.0283 32552TIP3 H254231 7.082 8.120 11.922 -0.2451 0.8355 -0.7861 32553TIP3 OH254232 0.455 10.397 4.020 0.1554 -0.3023 -0.1501 32553TIP3 H154233 0.410 10.440 4.092 2.0561 -0.0236 0.9499 32553TIP3 H254234 0.422 10.307 4.021 1.9528 -1.0653 2.8315 32554TIP3 OH254235 1.592 6.312 10.936 0.2026 0.6499 -0.2547 32554TIP3 H154236 1.501 6.282 10.933 0.1596 0.0963 3.2194 32554TIP3 H254237 1.591 6.388 10.994 2.0434 0.2313 0.4036 32555TIP3 OH254238 2.203 1.625 1.890 -0.0521 0.4133 -0.3637 32555TIP3 H154239 2.221 1.542 1.933 -2.7066 0.4902 1.1352 32555TIP3 H254240 2.266 1.686 1.928 1.3399 -0.6848 -0.8311 32556TIP3 OH254241 11.213 11.341 1.846 0.1756 0.2869 0.4494 32556TIP3 H154242 11.229 11.269 1.907 -2.0308 1.4647 2.6186 32556TIP3 H254243 11.144 11.308 1.788 -0.7731 0.5441 1.3892 32557TIP3 OH254244 11.148 8.443 11.564 -0.4556 0.4352 -0.6214 32557TIP3 H154245 11.179 8.426 11.476 0.6443 -0.0344 -0.1549 32557TIP3 H254246 11.200 8.517 11.595 -0.1176 -0.0426 -0.0122 32558TIP3 OH254247 9.494 4.765 10.881 0.2437 -0.2777 -0.1757 32558TIP3 H154248 9.405 4.745 10.909 -1.3743 2.8780 -2.3905 32558TIP3 H254249 9.536 4.799 10.960 -1.2675 0.2772 0.4418 32559TIP3 OH254250 2.483 9.437 11.179 -0.2692 0.0639 -0.0667 32559TIP3 H154251 2.407 9.418 11.236 0.4582 -0.3368 0.7967 32559TIP3 H254252 2.544 9.484 11.236 0.0377 0.5860 -0.8233 32560TIP3 OH254253 4.680 8.885 9.398 0.6927 -0.5650 0.1463 32560TIP3 H154254 4.656 8.903 9.489 1.3102 -0.3104 0.2648 32560TIP3 H254255 4.629 8.947 9.346 0.7597 -0.3327 0.3581 32561TIP3 OH254256 6.820 6.897 1.277 0.1418 -0.5241 0.6636 32561TIP3 H154257 6.879 6.923 1.207 0.4237 0.6575 1.3140 32561TIP3 H254258 6.864 6.824 1.320 2.0059 1.4162 2.2090 32562TIP3 OH254259 9.118 11.088 12.495 0.2730 -0.2792 0.2171 32562TIP3 H154260 9.140 11.180 12.487 -0.6840 0.1635 2.0676 32562TIP3 H254261 9.075 11.066 12.412 0.4834 0.9321 -0.2307 32563TIP3 OH254262 11.668 2.223 0.170 0.4840 0.2687 -0.0279 32563TIP3 H154263 11.636 2.171 0.096 -2.0331 -0.3213 1.3648 32563TIP3 H254264 11.639 2.312 0.151 1.6074 0.5297 -0.6520 32564TIP3 OH254265 5.915 1.584 3.547 0.3194 -0.9078 -0.1727 32564TIP3 H154266 5.995 1.531 3.551 1.2981 0.5690 0.7274 32564TIP3 H254267 5.942 1.671 3.577 -1.7862 -0.5762 0.9933 32565TIP3 OH254268 1.501 7.711 1.530 -0.1283 0.2292 0.1476 32565TIP3 H154269 1.430 7.739 1.473 -1.2684 -0.3549 1.2295 32565TIP3 H254270 1.476 7.743 1.617 0.8601 -0.1082 0.5726 32566TIP3 OH254271 8.239 1.141 1.953 0.1417 0.4588 -0.4387 32566TIP3 H154272 8.264 1.225 1.913 1.8433 -0.4941 -1.4911 32566TIP3 H254273 8.198 1.092 1.881 -1.0223 0.4371 0.2230 32567TIP3 OH254274 0.055 9.598 12.469 -0.1183 0.1786 0.2811 32567TIP3 H154275 0.124 9.662 12.453 0.2425 -0.4085 -0.6039 32567TIP3 H254276 0.100 9.514 12.468 -0.9020 -0.2618 -0.8811 32568TIP3 OH254277 5.888 5.837 12.256 0.3265 -0.2094 -0.4403 32568TIP3 H154278 5.818 5.772 12.244 1.1471 -1.2026 0.0334 32568TIP3 H254279 5.968 5.790 12.233 0.9525 0.5921 0.0741 32569TIP3 OH254280 0.961 11.108 2.286 0.0788 0.3000 0.5574 32569TIP3 H154281 1.006 11.174 2.340 -1.2484 -0.6303 2.9862 32569TIP3 H254282 0.899 11.067 2.346 -0.3905 -1.9661 -1.3299 32570TIP3 OH254283 7.845 10.553 0.802 0.7926 -0.2131 0.4658 32570TIP3 H154284 7.771 10.588 0.852 0.3871 2.1847 -1.6091 32570TIP3 H254285 7.922 10.570 0.858 0.0068 -1.2187 1.9180 32571TIP3 OH254286 6.271 1.393 10.056 -0.0604 0.5132 -0.6156 32571TIP3 H154287 6.254 1.299 10.053 -1.8098 0.6913 1.4968 32571TIP3 H254288 6.366 1.400 10.070 -0.2068 -1.0560 1.6981 32572TIP3 OH254289 2.266 4.882 10.053 0.3607 -0.0519 0.0160 32572TIP3 H154290 2.295 4.940 9.982 -1.2770 0.4439 -0.2957 32572TIP3 H254291 2.238 4.802 10.007 2.3769 -1.0570 0.4216 32573TIP3 OH254292 0.578 1.916 3.320 -0.2613 -0.6007 0.2933 32573TIP3 H154293 0.519 1.874 3.257 0.5229 1.0073 -1.6292 32573TIP3 H254294 0.664 1.878 3.302 0.0626 0.2433 0.0313 32574TIP3 OH254295 11.724 10.422 4.882 -0.3749 0.9138 -0.1485 32574TIP3 H154296 11.638 10.424 4.923 -1.0148 1.8947 -1.4787 32574TIP3 H254297 11.760 10.337 4.907 -1.8997 0.3066 0.0899 32575TIP3 OH254298 9.208 4.032 9.159 0.7804 0.7157 0.0553 32575TIP3 H154299 9.187 4.061 9.071 -0.9080 2.6839 1.0108 32575TIP3 H254300 9.125 4.037 9.207 1.7495 0.2762 1.8848 32576TIP3 OH254301 9.783 7.090 9.773 -0.3720 -0.1508 0.1673 32576TIP3 H154302 9.751 7.178 9.792 0.0189 -0.3092 1.6955 32576TIP3 H254303 9.814 7.095 9.683 -3.1143 0.4360 -0.8288 32577TIP3 OH254304 4.321 8.928 1.651 -0.2678 -0.2362 -0.3152 32577TIP3 H154305 4.270 8.950 1.573 1.0095 -0.5888 -1.2886 32577TIP3 H254306 4.301 8.998 1.713 0.5332 1.4300 -1.8529 32578TIP3 OH254307 11.054 0.522 11.406 -0.1849 -0.4489 0.0177 32578TIP3 H154308 11.126 0.556 11.461 -0.6375 -0.8621 0.8861 32578TIP3 H254309 11.070 0.561 11.320 0.1988 0.7330 0.5878 32579TIP3 OH254310 10.679 11.310 12.147 -0.0861 -0.3061 -0.1036 32579TIP3 H154311 10.713 11.224 12.123 1.7127 0.7642 -1.6888 32579TIP3 H254312 10.757 11.364 12.161 -1.0386 2.0238 -2.8697 32580TIP3 OH254313 4.346 2.667 12.438 0.5467 -1.1403 -0.2180 32580TIP3 H154314 4.340 2.727 12.363 -0.4282 1.1744 1.6012 32580TIP3 H254315 4.419 2.700 12.490 -0.3927 -1.1167 1.1304 32581TIP3 OH254316 7.296 9.673 3.169 0.4884 -0.1642 0.4106 32581TIP3 H154317 7.218 9.666 3.113 2.7451 1.7101 -3.3626 32581TIP3 H254318 7.291 9.762 3.205 0.4890 -0.3333 0.8287 32582TIP3 OH254319 4.956 1.306 11.738 0.1941 -0.0752 0.3617 32582TIP3 H154320 4.880 1.263 11.699 0.7532 0.3862 -1.3138 32582TIP3 H254321 5.025 1.239 11.735 0.6783 0.4581 -0.9579 32583TIP3 OH254322 3.218 6.470 2.783 0.0307 0.6509 -0.1537 32583TIP3 H154323 3.186 6.380 2.785 2.5511 -0.3352 -0.5017 32583TIP3 H254324 3.214 6.495 2.691 0.0894 0.5827 -0.1752 32584TIP3 OH254325 2.893 5.054 0.356 0.0687 -0.1923 0.3719 32584TIP3 H154326 2.859 4.965 0.357 -2.9142 0.8118 2.3052 32584TIP3 H254327 2.978 5.047 0.312 0.5219 -4.1384 1.4893 32585TIP3 OH254328 10.046 9.170 10.609 -0.3294 0.1071 -0.0234 32585TIP3 H154329 10.099 9.121 10.546 -0.1261 0.3512 -0.0431 32585TIP3 H254330 10.085 9.150 10.694 0.1466 0.7348 -0.0920 32586TIP3 OH254331 8.947 1.379 2.852 0.0976 0.2689 -0.6838 32586TIP3 H154332 8.934 1.474 2.843 -1.4533 0.1181 -0.2379 32586TIP3 H254333 8.957 1.348 2.762 -1.1744 0.6391 -0.9753 32587TIP3 OH254334 3.125 8.630 0.539 0.2931 0.3246 0.0927 32587TIP3 H154335 3.208 8.583 0.544 -0.2598 -0.7000 -0.1543 32587TIP3 H254336 3.098 8.639 0.631 0.7886 0.8836 0.1904 32588TIP3 OH254337 0.576 6.498 0.401 0.6072 -0.0343 -0.0991 32588TIP3 H154338 0.552 6.408 0.422 0.4665 0.2618 1.0964 32588TIP3 H254339 0.621 6.492 0.316 -1.4516 -0.9289 -1.2144 32589TIP3 OH254340 0.939 10.691 4.020 -0.6777 0.2180 0.1221 32589TIP3 H154341 0.853 10.670 4.057 -0.1951 0.2119 1.2609 32589TIP3 H254342 0.926 10.776 3.977 -1.7951 -0.7868 -1.6598 32590TIP3 OH254343 2.533 9.753 0.533 -0.1233 0.1563 0.0314 32590TIP3 H154344 2.465 9.742 0.467 -0.0589 0.6692 -0.1199 32590TIP3 H254345 2.487 9.748 0.617 -0.4795 1.3834 -0.0818 32591TIP3 OH254346 6.703 11.681 11.779 -0.6679 -0.3364 0.0589 32591TIP3 H154347 6.748 11.635 11.850 0.1903 -0.1051 -0.3277 32591TIP3 H254348 6.610 11.668 11.799 -0.4539 -0.0630 1.3662 32592TIP3 OH254349 4.514 2.564 0.624 0.9404 0.1857 -0.6612 32592TIP3 H154350 4.538 2.558 0.531 1.6830 -1.4965 -0.4014 32592TIP3 H254351 4.597 2.576 0.669 0.7982 -0.8587 -0.0917 32593TIP3 OH254352 1.881 0.087 1.687 0.1074 0.0741 0.2183 32593TIP3 H154353 1.793 0.051 1.678 -0.4862 1.5418 -0.1018 32593TIP3 H254354 1.917 0.045 1.765 -1.3652 0.4171 1.1170 32594TIP3 OH254355 8.320 5.837 1.086 -0.0949 -0.5137 -0.0953 32594TIP3 H154356 8.404 5.863 1.123 -0.6475 -0.7588 1.4055 32594TIP3 H254357 8.290 5.914 1.038 0.1373 0.2259 0.9179 32595TIP3 OH254358 3.907 11.733 11.046 -0.0958 0.2787 -0.2428 32595TIP3 H154359 3.890 11.761 11.135 -1.4278 2.0080 -0.9789 32595TIP3 H254360 3.928 11.813 10.998 1.3573 -0.7018 -1.3489 32596TIP3 OH254361 10.206 4.811 1.883 -0.1542 0.0905 0.4260 32596TIP3 H154362 10.191 4.901 1.853 -3.0045 0.4061 2.3922 32596TIP3 H254363 10.182 4.757 1.809 -1.7541 0.9325 0.2827 32597TIP3 OH254364 3.197 4.070 11.487 0.1529 -0.2611 0.4231 32597TIP3 H154365 3.124 4.008 11.478 1.0222 -1.1679 -0.8143 32597TIP3 H254366 3.155 4.155 11.497 -1.0748 -0.9638 1.5906 32598TIP3 OH254367 4.375 5.660 2.279 0.0547 0.6874 -0.5820 32598TIP3 H154368 4.383 5.739 2.226 -0.7583 1.1917 0.0218 32598TIP3 H254369 4.425 5.594 2.231 1.8043 1.8512 -0.4687 32599TIP3 OH254370 6.027 4.269 12.773 0.3842 0.3373 -0.3413 32599TIP3 H154371 5.989 4.353 12.800 1.8310 1.3522 -1.2963 32599TIP3 H254372 5.997 4.207 12.839 -0.7065 1.6060 0.4181 32600TIP3 OH254373 1.789 4.261 11.204 -0.2717 0.4136 0.4599 32600TIP3 H154374 1.852 4.331 11.220 0.8749 -0.5637 0.3143 32600TIP3 H254375 1.780 4.258 11.108 0.2580 -0.1227 0.4214 32601TIP3 OH254376 10.434 6.369 11.865 0.0367 0.5494 0.0269 32601TIP3 H154377 10.425 6.450 11.914 -1.8066 0.4762 -0.0942 32601TIP3 H254378 10.404 6.301 11.925 0.2171 0.1418 -0.3379 32602TIP3 OH254379 2.779 8.908 1.756 -0.0225 -0.4703 0.5419 32602TIP3 H154380 2.787 8.999 1.727 -0.3929 -0.4600 0.4661 32602TIP3 H254381 2.869 8.875 1.758 0.0508 -0.3376 -0.2094 32603TIP3 OH254382 2.769 5.607 10.958 0.6318 0.0521 0.4294 32603TIP3 H154383 2.819 5.596 11.039 1.5868 -0.0887 -0.1646 32603TIP3 H254384 2.818 5.673 10.909 1.3497 -1.4756 -1.0115 32604TIP3 OH254385 9.216 8.784 2.533 -0.7976 -0.0145 -0.4925 32604TIP3 H154386 9.162 8.818 2.461 0.5294 2.5252 -0.4095 32604TIP3 H254387 9.294 8.749 2.490 0.2647 2.0381 -0.3378 32605TIP3 OH254388 0.752 2.152 2.573 0.0433 0.2836 -0.2971 32605TIP3 H154389 0.819 2.215 2.600 0.6022 -0.6569 0.5958 32605TIP3 H254390 0.681 2.163 2.637 0.3709 -0.3462 0.1843 32606TIP3 OH254391 5.743 3.193 1.913 -0.6065 0.4444 0.2886 32606TIP3 H154392 5.726 3.106 1.876 1.5328 0.4033 -0.7703 32606TIP3 H254393 5.772 3.176 2.003 -0.2263 0.0474 0.0968 32607TIP3 OH254394 5.824 4.155 9.053 -0.2895 0.1097 0.3796 32607TIP3 H154395 5.881 4.226 9.082 -0.4795 -0.0913 1.2984 32607TIP3 H254396 5.879 4.100 8.999 0.9545 -1.0576 2.6699 32608TIP3 OH254397 3.061 2.841 0.174 -0.2014 -0.4269 -0.3633 32608TIP3 H154398 3.044 2.933 0.157 1.1275 -0.0667 0.1478 32608TIP3 H254399 3.118 2.840 0.251 -2.6422 -1.8156 1.5896 32609TIP3 OH254400 9.700 0.963 12.689 -0.5204 0.0565 0.0731 32609TIP3 H154401 9.716 0.901 12.617 -0.3280 -0.0144 0.1761 32609TIP3 H254402 9.710 0.910 12.768 -1.8413 -0.1246 0.1312 32610TIP3 OH254403 6.972 5.428 9.161 -0.2733 0.0480 -0.4244 32610TIP3 H154404 7.004 5.350 9.207 0.5289 1.7348 2.0886 32610TIP3 H254405 7.044 5.491 9.167 -1.6763 1.7369 -0.4073 32611TIP3 OH254406 11.039 7.572 8.934 -0.2864 -0.1651 0.4112 32611TIP3 H154407 10.990 7.567 8.852 -0.4918 1.2916 0.4182 32611TIP3 H254408 11.130 7.584 8.908 -0.5250 1.8326 0.3418 32612TIP3 OH254409 6.158 7.958 10.335 -0.0594 -0.8131 0.3136 32612TIP3 H154410 6.189 7.972 10.425 -0.8123 1.1858 0.3164 32612TIP3 H254411 6.063 7.961 10.342 -0.1165 0.6978 -0.6953 32613TIP3 OH254412 7.012 10.261 2.705 0.2741 0.4732 -0.6095 32613TIP3 H154413 7.029 10.353 2.687 -2.6276 0.9658 -1.3890 32613TIP3 H254414 6.968 10.261 2.790 -0.8169 -0.0097 -1.1498 32614TIP3 OH254415 0.462 9.563 10.704 0.2067 0.1329 -0.3954 32614TIP3 H154416 0.400 9.525 10.642 1.1777 -0.0117 -1.3051 32614TIP3 H254417 0.505 9.633 10.656 -0.2939 1.2472 0.7040 32615TIP3 OH254418 3.185 0.484 10.523 -0.5996 -0.0395 -0.2772 32615TIP3 H154419 3.213 0.408 10.472 -1.8333 -0.1573 -0.8106 32615TIP3 H254420 3.262 0.541 10.525 -0.0132 -0.7905 -0.8307 32616TIP3 OH254421 1.377 2.132 3.509 0.2592 -0.1597 0.0954 32616TIP3 H154422 1.328 2.196 3.456 0.1144 -0.4169 -0.0825 32616TIP3 H254423 1.373 2.167 3.598 -0.3162 -0.2179 0.0967 32617TIP3 OH254424 0.240 5.021 10.272 -0.2229 0.3540 -0.0343 32617TIP3 H154425 0.149 4.993 10.288 0.1699 -0.0173 1.8568 32617TIP3 H254426 0.291 4.942 10.287 0.4360 0.6128 -0.8944 32618TIP3 OH254427 0.206 2.259 10.964 -0.0888 0.0719 0.2441 32618TIP3 H154428 0.137 2.323 10.948 -1.4892 -1.6918 -1.0980 32618TIP3 H254429 0.183 2.218 11.047 1.0022 1.4394 1.2905 32619TIP3 OH254430 4.327 2.274 2.288 0.4302 -0.4104 0.0191 32619TIP3 H154431 4.256 2.216 2.314 -0.7369 1.2675 0.6816 32619TIP3 H254432 4.386 2.217 2.237 -0.4434 -2.2503 0.9590 32620TIP3 OH254433 9.412 3.035 0.497 0.0548 -0.1627 0.3232 32620TIP3 H154434 9.318 3.047 0.486 0.1950 0.4383 -0.2777 32620TIP3 H254435 9.450 3.118 0.468 0.7035 0.0380 1.6563 32621TIP3 OH254436 0.394 7.270 3.127 0.0384 -0.0933 -0.2429 32621TIP3 H154437 0.375 7.185 3.168 0.3562 0.1851 0.5080 32621TIP3 H254438 0.310 7.315 3.124 0.2572 0.5062 1.5924 32622TIP3 OH254439 8.101 6.545 12.258 -0.2979 0.4561 0.0067 32622TIP3 H154440 8.187 6.563 12.220 -0.4178 -0.6562 -0.8711 32622TIP3 H254441 8.056 6.493 12.191 -0.8114 -0.9266 1.3627 32623TIP3 OH254442 2.601 3.022 0.948 -0.1813 0.4792 0.0081 32623TIP3 H154443 2.518 3.070 0.956 -1.0493 -1.0944 1.0474 32623TIP3 H254444 2.627 3.004 1.038 2.1670 2.3006 -0.2426 32624TIP3 OH254445 6.496 8.741 3.902 -0.2126 0.2200 -0.0945 32624TIP3 H154446 6.405 8.768 3.897 -0.4540 -0.4758 0.3429 32624TIP3 H254447 6.545 8.810 3.857 -0.7612 1.5245 1.2372 32625TIP3 OH254448 4.404 6.265 3.473 -0.5958 0.0075 0.6019 32625TIP3 H154449 4.488 6.226 3.498 -0.3301 0.3608 0.2802 32625TIP3 H254450 4.355 6.193 3.435 0.0206 0.0407 -0.2975 32626TIP3 OH254451 8.040 8.069 10.758 0.2010 0.3959 0.2923 32626TIP3 H154452 8.075 7.987 10.793 -0.1743 0.4160 0.7307 32626TIP3 H254453 8.066 8.069 10.666 0.4038 -0.1057 0.3435 32627TIP3 OH254454 2.890 4.076 2.461 -0.2579 0.1977 -1.0183 32627TIP3 H154455 2.870 3.995 2.415 0.7893 -0.6226 -0.0877 32627TIP3 H254456 2.983 4.092 2.443 -0.5817 1.5156 -1.6549 32628TIP3 OH254457 0.815 11.599 11.319 1.4270 -0.1062 0.0410 32628TIP3 H154458 0.880 11.533 11.339 1.6229 -0.1245 -0.6155 32628TIP3 H254459 0.866 11.675 11.291 1.2840 0.9224 2.3740 32629TIP3 OH254460 4.259 2.485 3.021 -0.2694 -0.1963 -0.4388 32629TIP3 H154461 4.165 2.467 3.032 -0.4303 1.6782 2.1087 32629TIP3 H254462 4.262 2.568 2.973 0.1058 -0.4110 -0.7916 32630TIP3 OH254463 9.964 5.469 12.387 0.0512 -0.2044 0.1138 32630TIP3 H154464 9.879 5.481 12.429 0.1243 -0.8511 0.4741 32630TIP3 H254465 9.950 5.397 12.325 0.1727 0.1313 -0.3028 32631TIP3 OH254466 1.058 9.837 12.763 -0.0072 -0.0563 -0.2951 32631TIP3 H154467 1.017 9.808 12.682 0.4486 -1.0748 -0.1768 32631TIP3 H254468 1.022 9.924 12.778 0.6051 0.5513 -2.0860 32632TIP3 OH254469 1.739 5.007 12.610 0.0094 -0.3723 -0.3028 32632TIP3 H154470 1.731 5.015 12.515 0.5059 1.2145 -0.2385 32632TIP3 H254471 1.831 4.987 12.625 0.1189 0.2333 -0.1272 32633TIP3 OH254472 0.308 3.620 0.102 0.6140 -0.2512 0.2569 32633TIP3 H154473 0.216 3.593 0.109 0.3306 0.7677 0.7530 32633TIP3 H254474 0.332 3.599 0.011 -0.2403 -0.1547 -0.0020 32634TIP3 OH254475 3.745 9.924 4.591 -0.3820 -0.4037 -0.1616 32634TIP3 H154476 3.653 9.899 4.593 -0.1712 -1.3139 -0.7262 32634TIP3 H254477 3.760 9.972 4.673 -0.9294 -1.8643 0.8362 32635TIP3 OH254478 1.516 11.394 12.704 -0.5265 -0.7599 0.7111 32635TIP3 H154479 1.563 11.394 12.788 -0.7783 -0.1379 0.8565 32635TIP3 H254480 1.534 11.481 12.667 0.0439 -1.2258 -0.1451 32636TIP3 OH254481 11.612 5.741 0.649 -0.0855 0.0653 -0.5380 32636TIP3 H154482 11.557 5.768 0.724 0.3902 -0.9629 0.2017 32636TIP3 H254483 11.697 5.779 0.668 0.7779 -2.3270 0.8452 32637TIP3 OH254484 10.412 10.405 2.077 -0.0477 0.1024 0.2536 32637TIP3 H154485 10.395 10.469 2.147 1.1870 -1.2599 1.8595 32637TIP3 H254486 10.425 10.322 2.123 0.2565 -0.9514 -1.6528 32638TIP3 OH254487 7.218 11.176 11.801 0.6316 0.0199 0.0444 32638TIP3 H154488 7.170 11.102 11.837 0.7451 0.1729 0.5200 32638TIP3 H254489 7.164 11.208 11.729 0.6391 -0.5963 -0.2345 32639TIP3 OH254490 3.740 0.747 10.300 -0.2462 0.0812 -0.0837 32639TIP3 H154491 3.804 0.814 10.323 0.2752 -0.5254 0.2848 32639TIP3 H254492 3.672 0.755 10.367 -2.6667 3.3349 -2.6120 32640TIP3 OH254493 6.897 4.792 9.291 -0.0334 0.3329 -0.7069 32640TIP3 H154494 6.973 4.809 9.236 0.9018 2.3534 1.0503 32640TIP3 H254495 6.885 4.873 9.341 -1.8323 -0.8080 0.8660 32641TIP3 OH254496 6.671 5.428 12.779 0.3280 0.1392 1.0562 32641TIP3 H154497 6.703 5.516 12.761 3.3314 -0.6828 1.6650 32641TIP3 H254498 6.587 5.440 12.823 -0.3428 2.5684 -0.7174 32642TIP3 OH254499 0.585 10.568 11.171 -0.0643 0.3802 0.0760 32642TIP3 H154500 0.551 10.506 11.107 -1.0362 0.3263 0.6367 32642TIP3 H254501 0.678 10.576 11.149 0.5892 -2.8074 1.1702 32643TIP3 OH254502 11.507 2.855 8.888 -0.0513 0.2244 -0.4037 32643TIP3 H154503 11.458 2.893 8.961 -0.6533 -1.7761 0.2922 32643TIP3 H254504 11.595 2.890 8.898 -0.6663 1.7789 -0.0953 32644TIP3 OH254505 4.833 9.870 2.998 -0.4118 0.3126 0.5659 32644TIP3 H154506 4.873 9.945 3.043 -0.6969 0.4100 0.6546 32644TIP3 H254507 4.792 9.908 2.920 -0.2111 0.1916 0.3998 32645TIP3 OH254508 6.740 11.684 2.142 0.5645 0.1003 -0.0131 32645TIP3 H154509 6.669 11.647 2.091 -1.1469 1.9279 0.9157 32645TIP3 H254510 6.752 11.623 2.215 1.9216 -1.6654 -1.6407 32646TIP3 OH254511 10.859 9.273 4.577 -0.3003 -0.4502 -0.1286 32646TIP3 H154512 10.821 9.286 4.491 1.1441 1.4434 -0.5647 32646TIP3 H254513 10.850 9.358 4.620 0.1049 -1.0127 1.1326 32647TIP3 OH254514 3.997 2.447 3.088 -0.1286 0.1544 -0.0189 32647TIP3 H154515 3.993 2.357 3.120 -1.0293 0.8095 1.8281 32647TIP3 H254516 3.922 2.456 3.029 -0.0049 -0.2978 -0.2480 32648TIP3 OH254517 6.095 1.065 1.217 0.6172 -0.3486 0.3615 32648TIP3 H154518 6.134 0.978 1.229 -0.5619 -0.8624 0.6259 32648TIP3 H254519 6.057 1.086 1.303 -1.4463 -0.7890 -0.3859 32649TIP3 OH254520 4.026 10.074 10.435 -0.0325 -0.1953 0.8466 32649TIP3 H154521 4.015 10.151 10.379 -0.5044 -2.0098 -1.7310 32649TIP3 H254522 4.102 10.029 10.398 1.4032 -0.1246 3.4547 32650TIP3 OH254523 5.830 2.621 1.060 0.0093 0.2943 0.7144 32650TIP3 H154524 5.913 2.621 1.108 1.0931 -2.1002 -0.9307 32650TIP3 H254525 5.816 2.712 1.036 2.0201 0.8080 1.3078 32651TIP3 OH254526 3.254 7.291 9.042 0.2523 0.0498 -0.6565 32651TIP3 H154527 3.230 7.250 9.125 2.0858 0.4373 0.1120 32651TIP3 H254528 3.170 7.303 8.996 -0.7506 -0.6339 0.9028 32652TIP3 OH254529 8.642 2.273 12.523 0.8517 0.4497 0.4420 32652TIP3 H154530 8.558 2.248 12.562 0.1180 0.7224 -0.8835 32652TIP3 H254531 8.655 2.364 12.550 0.7069 0.4171 0.6245 32653TIP3 OH254532 10.748 0.168 11.642 -0.0296 -0.2070 -0.7177 32653TIP3 H154533 10.818 0.115 11.603 0.1928 0.3685 -1.1150 32653TIP3 H254534 10.763 0.256 11.607 -3.6158 -0.8109 -4.6271 32654TIP3 OH254535 7.940 2.096 1.405 0.5244 0.0474 -0.2360 32654TIP3 H154536 7.993 2.157 1.352 0.7379 0.1983 0.1460 32654TIP3 H254537 8.003 2.030 1.434 0.5127 0.2537 0.2600 32655TIP3 OH254538 11.163 1.303 12.536 0.0211 -0.2697 0.4718 32655TIP3 H154539 11.229 1.235 12.549 -0.4214 -0.2338 3.8562 32655TIP3 H254540 11.086 1.270 12.583 -1.0187 1.4583 0.0524 32656TIP3 OH254541 7.520 4.742 11.169 -0.6596 -0.7227 -0.7676 32656TIP3 H154542 7.439 4.761 11.121 -0.1502 2.7394 -0.5293 32656TIP3 H254543 7.496 4.753 11.261 0.1511 0.8445 -0.7250 32657TIP3 OH254544 0.418 3.227 0.139 0.1809 0.3495 0.3885 32657TIP3 H154545 0.485 3.259 0.199 0.1308 1.0811 0.0590 32657TIP3 H254546 0.404 3.136 0.165 0.1022 0.6782 1.5310 32658TIP3 OH254547 2.925 1.655 4.431 0.4728 0.0847 0.1050 32658TIP3 H154548 3.021 1.659 4.437 0.4085 -0.2491 2.1252 32658TIP3 H254549 2.900 1.740 4.394 1.5454 0.1876 -0.4182 32659TIP3 OH254550 1.004 5.306 4.752 0.5834 0.4124 -0.0488 32659TIP3 H154551 0.974 5.397 4.748 -1.7819 0.1763 4.9767 32659TIP3 H254552 1.083 5.309 4.807 2.3000 -0.4471 -2.2798 32660TIP3 OH254553 6.112 0.202 12.104 -0.2943 -0.0325 0.4118 32660TIP3 H154554 6.066 0.285 12.116 1.5277 1.2029 -0.7091 32660TIP3 H254555 6.113 0.162 12.191 -2.8239 0.1865 0.6061 32661TIP3 OH254556 0.799 9.819 11.304 0.2796 -0.7821 -0.5013 32661TIP3 H154557 0.798 9.908 11.339 -0.3654 -1.2886 0.7996 32661TIP3 H254558 0.857 9.824 11.228 -0.1493 0.8564 -0.7442 32662TIP3 OH254559 1.838 10.637 9.223 -0.0418 -0.0811 0.0867 32662TIP3 H154560 1.855 10.629 9.316 0.8025 -0.5471 -0.0949 32662TIP3 H254561 1.834 10.731 9.206 0.5218 0.0064 0.4646 32663TIP3 OH254562 11.759 3.348 0.787 -0.1718 -0.1819 0.7039 32663TIP3 H154563 11.807 3.429 0.770 -1.6999 0.6281 -0.0524 32663TIP3 H254564 11.728 3.321 0.700 1.0969 -2.1224 0.8101 32664TIP3 OH254565 0.781 0.103 9.350 0.0988 -0.2578 -0.7037 32664TIP3 H154566 0.774 0.184 9.300 3.0241 0.1749 -0.5827 32664TIP3 H254567 0.749 0.035 9.291 0.0310 0.6808 -1.7694 32665TIP3 OH254568 8.121 8.161 2.395 -0.1834 -0.0125 -0.3493 32665TIP3 H154569 8.146 8.246 2.432 0.5726 -1.0057 1.5489 32665TIP3 H254570 8.176 8.151 2.318 -0.8619 1.5418 -1.0953 32666TIP3 OH254571 0.875 10.751 10.369 0.0483 -0.2985 -0.2658 32666TIP3 H154572 0.958 10.789 10.397 -0.6108 0.9219 0.1292 32666TIP3 H254573 0.808 10.807 10.410 -0.9881 0.4090 -2.6990 32667TIP3 OH254574 2.794 7.748 0.329 0.4589 0.2693 0.0250 32667TIP3 H154575 2.846 7.729 0.407 0.2347 -1.1665 -0.1394 32667TIP3 H254576 2.750 7.665 0.309 1.0140 0.4184 -2.0061 32668TIP3 OH254577 4.955 2.927 12.937 -0.4868 0.5715 0.3092 32668TIP3 H154578 4.921 2.878 12.862 1.7029 1.4260 -1.3625 32668TIP3 H254579 4.894 3.000 12.948 -0.9927 0.2774 -0.4735 32669TIP3 OH254580 0.557 7.933 9.572 -0.1519 0.1388 -0.4330 32669TIP3 H154581 0.529 7.952 9.662 -0.0010 1.3471 -0.6217 32669TIP3 H254582 0.515 7.850 9.551 0.3134 -0.4949 0.9680 32670TIP3 OH254583 0.839 6.396 1.345 -0.2656 -0.0834 0.5886 32670TIP3 H154584 0.784 6.389 1.267 -1.9714 0.9353 1.6330 32670TIP3 H254585 0.926 6.368 1.316 -1.2858 -1.6261 -1.1658 32671TIP3 OH254586 0.524 1.433 2.142 0.0247 -0.2119 -0.4789 32671TIP3 H154587 0.530 1.445 2.048 0.2369 -1.3553 -0.6241 32671TIP3 H254588 0.546 1.341 2.156 1.0440 0.1915 0.7857 32672TIP3 OH254589 3.139 4.551 12.781 -0.3494 0.6445 -0.0240 32672TIP3 H154590 3.052 4.559 12.741 0.4496 1.0343 -1.7903 32672TIP3 H254591 3.186 4.490 12.723 0.2398 -0.4428 1.5231 32673TIP3 OH254592 4.288 0.383 2.676 -0.1056 -0.4691 -0.1150 32673TIP3 H154593 4.331 0.420 2.599 -1.7714 0.5847 -0.5809 32673TIP3 H254594 4.206 0.347 2.643 0.0225 -1.7286 0.8761 32674TIP3 OH254595 2.004 1.927 3.195 0.1952 -0.2505 -0.4168 32674TIP3 H154596 2.053 1.919 3.277 1.0246 -1.2349 -0.9806 32674TIP3 H254597 1.923 1.878 3.209 0.3280 -0.3984 -0.1752 32675TIP3 OH254598 10.402 3.742 10.754 -0.2786 -0.4892 -0.4889 32675TIP3 H154599 10.383 3.656 10.792 -0.5138 0.0035 0.5548 32675TIP3 H254600 10.498 3.749 10.756 -0.2094 -1.0288 -1.3074 32676TIP3 OH254601 7.585 11.817 11.994 0.1251 0.4843 -0.0592 32676TIP3 H154602 7.665 11.808 12.046 1.3273 1.5522 -1.6260 32676TIP3 H254603 7.519 11.846 12.057 1.0309 -0.1097 1.2128 32677TIP3 OH254604 9.737 10.292 0.845 0.1442 -0.0615 0.1405 32677TIP3 H154605 9.726 10.198 0.856 0.1301 -0.1865 -0.8927 32677TIP3 H254606 9.758 10.324 0.933 -1.8533 -0.7220 0.9138 32678TIP3 OH254607 2.785 0.242 2.811 -0.1948 0.0251 -0.1379 32678TIP3 H154608 2.878 0.260 2.829 -0.0381 -0.1671 -0.7409 32678TIP3 H254609 2.762 0.304 2.742 0.0096 -1.2107 -1.3579 32679TIP3 OH254610 10.724 11.646 10.882 -0.4953 0.1140 0.2547 32679TIP3 H154611 10.728 11.695 10.964 -0.0509 0.4695 0.0271 32679TIP3 H254612 10.731 11.713 10.814 0.6062 -0.3024 -0.0549 32680TIP3 OH254613 4.795 1.015 9.358 0.4779 0.3435 1.1039 32680TIP3 H154614 4.777 0.972 9.274 -0.9470 -0.4704 1.7820 32680TIP3 H254615 4.888 1.001 9.373 0.7668 0.5704 -0.3726 32681TIP3 OH254616 7.917 8.820 12.392 -0.7671 -0.1032 0.5452 32681TIP3 H154617 7.876 8.841 12.475 -1.7899 0.9760 -0.1937 32681TIP3 H254618 7.998 8.871 12.391 -1.0271 0.3111 0.6460 32682TIP3 OH254619 7.498 3.129 9.131 -0.2937 -0.1837 -0.0227 32682TIP3 H154620 7.414 3.149 9.089 0.7594 0.8290 -1.7876 32682TIP3 H254621 7.537 3.060 9.077 -0.8484 -2.1981 2.0118 32683TIP3 OH254622 7.921 5.222 10.835 -0.3221 0.1110 0.9226 32683TIP3 H154623 7.938 5.130 10.814 -2.2455 -0.8724 3.2082 32683TIP3 H254624 7.942 5.269 10.754 3.1740 -1.9497 0.4055 32684TIP3 OH254625 2.653 10.919 4.740 0.4018 0.5920 -0.1129 32684TIP3 H154626 2.598 10.967 4.679 -0.9256 -3.0961 -2.0819 32684TIP3 H254627 2.721 10.879 4.686 -0.3679 -2.1882 0.8366 32685TIP3 OH254628 1.337 2.554 10.578 -0.1512 0.4307 -0.6683 32685TIP3 H154629 1.264 2.597 10.532 0.2618 0.3124 -1.4430 32685TIP3 H254630 1.310 2.555 10.670 -2.0874 -1.4356 -1.1317 32686TIP3 OH254631 6.548 5.359 8.346 -0.5775 -0.3747 0.0196 32686TIP3 H154632 6.505 5.406 8.418 -1.2560 -0.5810 -0.2397 32686TIP3 H254633 6.475 5.326 8.293 -0.0978 -1.2325 -0.1102 32687TIP3 OH254634 10.461 5.083 11.541 0.0680 -0.1772 0.1501 32687TIP3 H154635 10.391 5.081 11.607 1.5990 1.8228 1.9563 32687TIP3 H254636 10.448 5.165 11.494 0.1555 -0.6700 -0.7677 32688TIP3 OH254637 3.517 0.587 12.040 0.4018 -0.5033 0.1880 32688TIP3 H154638 3.496 0.679 12.024 0.0094 -0.5213 0.5891 32688TIP3 H254639 3.514 0.547 11.953 0.0552 -0.2439 0.0789 32689TIP3 OH254640 6.469 4.472 1.978 -0.0881 -0.6863 0.1040 32689TIP3 H154641 6.466 4.511 2.065 -1.3397 -1.1907 0.3077 32689TIP3 H254642 6.552 4.501 1.941 -0.8147 1.9635 0.3446 32690TIP3 OH254643 7.100 3.573 4.074 0.8652 0.3691 -0.2879 32690TIP3 H154644 7.025 3.632 4.066 -0.1745 -0.8595 0.0718 32690TIP3 H254645 7.167 3.624 4.120 -0.8185 0.5832 2.0749 32691TIP3 OH254646 0.274 10.309 13.036 -0.4369 -0.2516 -0.2710 32691TIP3 H154647 0.261 10.403 13.018 3.6626 0.6251 0.4060 32691TIP3 H254648 0.287 10.270 12.949 0.0248 0.2624 -0.4399 32692TIP3 OH254649 4.391 2.770 12.771 0.3085 0.5344 -0.1161 32692TIP3 H154650 4.368 2.825 12.696 -1.3749 -0.5816 -0.5060 32692TIP3 H254651 4.415 2.831 12.840 -1.8596 1.8192 -0.4048 32693TIP3 OH254652 3.965 10.888 10.597 0.0269 -0.0198 -0.0701 32693TIP3 H154653 3.952 10.802 10.638 -0.8268 0.6197 1.0669 32693TIP3 H254654 3.960 10.950 10.670 -0.2673 1.0650 -0.9860 32694TIP3 OH254655 9.368 0.138 11.229 0.0882 0.8442 0.5986 32694TIP3 H154656 9.348 0.199 11.300 -0.0788 1.4778 0.0171 32694TIP3 H254657 9.339 0.053 11.261 -1.5078 1.3819 0.6625 32695TIP3 OH254658 10.294 9.483 9.891 0.3772 0.5343 0.3016 32695TIP3 H154659 10.228 9.454 9.828 0.3123 0.8102 0.2431 32695TIP3 H254660 10.272 9.437 9.972 -0.4950 1.3998 0.5643 32696TIP3 OH254661 1.655 10.077 4.036 0.2859 0.0348 0.0753 32696TIP3 H154662 1.626 10.120 3.956 0.6930 2.0567 0.9623 32696TIP3 H254663 1.631 9.985 4.023 -1.0101 0.5610 -1.7136 32697TIP3 OH254664 5.693 9.531 3.442 0.1055 -0.1571 0.5778 32697TIP3 H154665 5.609 9.569 3.468 0.1087 1.1150 -1.0725 32697TIP3 H254666 5.742 9.605 3.406 0.2810 -1.5547 -2.3959 32698TIP3 OH254667 7.752 0.702 11.613 0.3184 -0.1477 -0.4001 32698TIP3 H154668 7.690 0.775 11.625 1.1887 0.5685 -0.1514 32698TIP3 H254669 7.824 0.740 11.563 0.7487 -0.8743 -0.3431 32699TIP3 OH254670 9.211 5.746 3.183 0.1886 0.6803 0.0913 32699TIP3 H154671 9.290 5.799 3.196 1.0305 -0.6014 0.3975 32699TIP3 H254672 9.190 5.714 3.271 0.4386 -0.5077 -0.2742 32700TIP3 OH254673 0.449 4.269 9.124 -0.5501 -0.0426 -0.2865 32700TIP3 H154674 0.527 4.223 9.094 0.2711 0.0184 1.5975 32700TIP3 H254675 0.381 4.246 9.061 0.9421 -0.1746 -1.9240 32701TIP3 OH254676 0.377 0.764 0.329 0.0783 0.2243 0.1723 32701TIP3 H154677 0.282 0.754 0.341 -0.1276 1.6176 -0.0744 32701TIP3 H254678 0.394 0.855 0.353 1.1083 0.4246 -1.1771 32702TIP3 OH254679 3.097 8.529 8.529 -0.4977 -0.5015 0.8993 32702TIP3 H154680 3.014 8.547 8.484 -0.5200 -0.2013 1.0597 32702TIP3 H254681 3.159 8.590 8.490 -0.3675 -0.6701 0.8380 32703TIP3 OH254682 4.072 7.403 0.774 0.6861 -0.1316 -0.1928 32703TIP3 H154683 4.162 7.405 0.742 0.3131 0.5799 -1.2640 32703TIP3 H254684 4.080 7.408 0.869 1.7485 1.4676 -0.3311 32704TIP3 OH254685 11.117 5.817 10.585 0.1923 -0.3131 -0.0821 32704TIP3 H154686 11.037 5.781 10.549 -0.3095 -0.5168 1.1633 32704TIP3 H254687 11.126 5.903 10.545 -0.2249 -0.6082 -0.8123 32705TIP3 OH254688 7.497 5.110 9.020 0.1529 0.5617 0.2757 32705TIP3 H154689 7.418 5.146 8.979 0.6611 3.2497 1.4428 32705TIP3 H254690 7.550 5.081 8.946 -0.3751 2.1734 -0.7976 32706TIP3 OH254691 0.325 2.265 2.801 -0.2178 -0.4167 -0.2150 32706TIP3 H154692 0.352 2.262 2.709 -0.0836 -0.3607 -0.1778 32706TIP3 H254693 0.288 2.178 2.818 -1.8465 0.1389 -0.7999 32707TIP3 OH254694 8.433 8.183 0.632 -0.4401 0.3704 0.0055 32707TIP3 H154695 8.455 8.178 0.725 2.1877 1.0090 -0.5027 32707TIP3 H254696 8.418 8.276 0.615 -0.0152 0.3744 -0.3777 32708TIP3 OH254697 5.401 6.703 0.601 -0.3642 -0.2544 -0.1113 32708TIP3 H154698 5.337 6.770 0.576 -0.6519 0.1635 1.6475 32708TIP3 H254699 5.358 6.655 0.672 0.7002 -0.9162 0.0916 32709TIP3 OH254700 1.313 8.753 9.777 0.0076 -0.3646 -0.4352 32709TIP3 H154701 1.401 8.790 9.787 0.2650 -1.2299 0.7277 32709TIP3 H254702 1.315 8.672 9.829 -1.7299 0.0360 0.3255 32710TIP3 OH254703 2.631 3.206 8.017 -0.3065 0.2954 -0.4298 32710TIP3 H154704 2.546 3.168 8.039 1.0395 -3.2219 -0.7934 32710TIP3 H254705 2.627 3.220 7.922 -0.2676 -0.4973 -0.5533 32711TIP3 OH254706 2.191 11.288 12.404 -0.3022 -0.7406 -0.1007 32711TIP3 H154707 2.209 11.196 12.387 0.4979 -0.4764 -0.8048 32711TIP3 H254708 2.273 11.333 12.381 -0.9874 0.2469 -0.7098 32712TIP3 OH254709 3.780 11.281 2.430 -0.1483 0.0593 -0.0347 32712TIP3 H154710 3.702 11.229 2.452 0.0206 0.8007 2.5295 32712TIP3 H254711 3.854 11.227 2.457 0.0654 1.0656 1.4842 32713TIP3 OH254712 7.537 10.714 8.996 -0.8574 0.2077 0.3544 32713TIP3 H154713 7.581 10.681 9.074 0.3174 0.1530 -0.2994 32713TIP3 H254714 7.499 10.798 9.023 1.2096 1.1615 0.5277 32714TIP3 OH254715 1.685 7.197 3.317 0.3537 0.4771 1.1771 32714TIP3 H154716 1.595 7.213 3.345 -0.0589 1.8461 -0.7483 32714TIP3 H254717 1.680 7.119 3.262 -0.0400 1.6403 -0.4976 32715TIP3 OH254718 0.913 8.936 10.406 0.3337 0.4311 -0.1946 32715TIP3 H154719 0.998 8.958 10.444 1.3192 -1.1975 -1.3152 32715TIP3 H254720 0.892 8.850 10.443 -0.8565 0.8290 0.0930 32716TIP3 OH254721 10.798 0.806 8.981 0.3401 -0.3720 -0.2190 32716TIP3 H154722 10.859 0.854 8.925 -0.4638 -0.0628 -0.8549 32716TIP3 H254723 10.712 0.823 8.942 0.0839 -3.0940 -1.0565 32717TIP3 OH254724 0.573 10.014 9.430 0.2619 0.1508 -0.1939 32717TIP3 H154725 0.528 10.065 9.497 -1.1758 0.8880 -1.6376 32717TIP3 H254726 0.666 10.031 9.446 -0.0244 0.1456 1.6969 32718TIP3 OH254727 0.825 10.841 11.822 0.3601 -0.1180 0.6460 32718TIP3 H154728 0.888 10.899 11.864 -0.3713 1.8682 -0.8531 32718TIP3 H254729 0.840 10.854 11.728 -0.2001 -1.9842 0.2484 32719TIP3 OH254730 5.398 2.800 0.345 0.3743 0.0374 0.4063 32719TIP3 H154731 5.365 2.803 0.435 -0.3876 0.6867 0.1151 32719TIP3 H254732 5.319 2.792 0.291 0.6331 1.8586 -0.3144 32720TIP3 OH254733 1.399 1.327 4.374 0.0904 -0.0121 -0.2981 32720TIP3 H154734 1.386 1.420 4.395 0.8981 0.1400 -0.4181 32720TIP3 H254735 1.494 1.319 4.364 -0.0403 -0.6944 -1.0311 32721TIP3 OH254736 6.930 4.559 12.218 0.0203 -0.1102 -0.0670 32721TIP3 H154737 6.989 4.597 12.152 0.5995 -0.9199 -0.0233 32721TIP3 H254738 6.904 4.634 12.272 1.8678 0.1172 0.5778 32722TIP3 OH254739 9.543 7.518 11.975 -0.4872 0.4489 0.1284 32722TIP3 H154740 9.483 7.449 12.003 0.2435 0.5315 1.9995 32722TIP3 H254741 9.628 7.492 12.011 -0.1082 2.0910 0.4985 32723TIP3 OH254742 0.994 0.251 1.219 0.1079 -0.5806 0.0905 32723TIP3 H154743 0.943 0.190 1.167 0.4482 -0.1789 -0.7345 32723TIP3 H254744 0.932 0.290 1.280 -0.1924 -1.4347 0.3362 32724TIP3 OH254745 4.399 6.331 11.750 -0.6999 0.0918 -0.0920 32724TIP3 H154746 4.427 6.380 11.672 0.9107 -0.1482 0.3051 32724TIP3 H254747 4.316 6.372 11.775 1.2574 3.7656 1.1261 32725TIP3 OH254748 2.762 0.609 9.602 -0.2133 0.9236 0.2096 32725TIP3 H154749 2.681 0.564 9.623 1.2364 -0.9455 2.2683 32725TIP3 H254750 2.796 0.563 9.525 0.5039 -0.5785 1.3820 32726TIP3 OH254751 2.988 9.343 0.212 0.0698 0.2924 -0.1812 32726TIP3 H154752 2.921 9.307 0.154 -1.8950 0.0446 2.0945 32726TIP3 H254753 2.985 9.437 0.196 0.0757 0.1624 -0.9847 32727TIP3 OH254754 5.316 11.172 12.962 -0.3482 0.0452 0.5574 32727TIP3 H154755 5.350 11.237 13.023 -0.6630 1.7766 -1.0121 32727TIP3 H254756 5.223 11.194 12.953 0.2380 1.8110 -2.7059 32728TIP3 OH254757 11.846 1.540 2.516 -0.2450 0.3269 -0.0966 32728TIP3 H154758 11.754 1.558 2.498 0.2812 0.6809 -2.8803 32728TIP3 H254759 11.889 1.626 2.512 0.2873 0.1052 0.6437 32729TIP3 OH254760 8.005 4.895 0.302 -0.1251 0.6879 0.1344 32729TIP3 H154761 8.023 4.833 0.373 -1.0442 1.3952 1.0024 32729TIP3 H254762 7.931 4.856 0.255 0.4991 0.2076 -0.4603 32730TIP3 OH254763 9.407 6.324 4.126 -0.1731 -0.5388 0.2314 32730TIP3 H154764 9.389 6.417 4.138 2.8721 -0.0128 1.8255 32730TIP3 H254765 9.397 6.310 4.032 -1.4922 1.1908 0.0722 32731TIP3 OH254766 8.828 0.169 12.436 0.0290 0.3650 0.0072 32731TIP3 H154767 8.857 0.205 12.520 0.4605 -2.0006 0.9592 32731TIP3 H254768 8.745 0.126 12.455 0.7144 -1.2319 -0.4785 32732TIP3 OH254769 10.360 11.350 10.840 0.2255 -0.3051 -0.5633 32732TIP3 H154770 10.435 11.303 10.802 0.7398 1.5156 -1.9234 32732TIP3 H254771 10.314 11.387 10.765 -0.5228 0.8250 0.4143 32733TIP3 OH254772 3.177 0.933 3.504 -0.2447 -0.0272 -0.5494 32733TIP3 H154773 3.263 0.974 3.508 -0.9387 1.5915 -1.1615 32733TIP3 H254774 3.167 0.889 3.588 1.2550 -0.4135 -0.5589 32734TIP3 OH254775 2.621 4.349 11.503 0.0148 0.6519 0.3386 32734TIP3 H154776 2.625 4.273 11.445 0.5054 0.1044 1.0734 32734TIP3 H254777 2.666 4.419 11.455 -0.1345 0.3815 -0.1963 32735TIP3 OH254778 9.564 10.231 3.601 0.4411 0.2566 0.5255 32735TIP3 H154779 9.603 10.244 3.687 0.5555 -0.5674 0.6060 32735TIP3 H254780 9.488 10.175 3.617 -1.6674 2.9230 0.5743 32736TIP3 OH254781 2.728 4.606 9.119 -0.3920 0.1890 0.4802 32736TIP3 H154782 2.769 4.691 9.132 -1.3673 0.5513 1.2315 32736TIP3 H254783 2.672 4.618 9.042 -0.0631 0.0412 0.2127 32737TIP3 OH254784 9.585 0.358 3.320 1.0546 -0.2775 -0.0962 32737TIP3 H154785 9.560 0.450 3.313 -1.6297 -0.9168 -0.2944 32737TIP3 H254786 9.519 0.320 3.378 1.2675 -2.3291 -1.0912 32738TIP3 OH254787 7.341 4.855 4.089 0.5696 -0.1363 -0.6341 32738TIP3 H154788 7.347 4.878 4.182 0.5965 -0.6849 -0.4978 32738TIP3 H254789 7.258 4.893 4.061 0.4508 -0.1638 -0.3303 32739TIP3 OH254790 3.751 5.978 12.271 -0.5089 -0.8183 -0.2403 32739TIP3 H154791 3.724 5.889 12.247 -0.0083 -1.1582 0.4131 32739TIP3 H254792 3.843 5.968 12.298 -0.8050 -0.3328 1.0141 32740TIP3 OH254793 0.670 5.084 10.342 -0.0593 -0.3692 -0.1516 32740TIP3 H154794 0.659 5.009 10.283 0.1578 -1.1943 0.8192 32740TIP3 H254795 0.580 5.106 10.368 -0.0344 -1.7202 1.2447 32741TIP3 OH254796 0.314 10.891 1.652 -0.3250 0.0873 0.3965 32741TIP3 H154797 0.299 10.817 1.593 0.4474 -0.0134 0.3261 32741TIP3 H254798 0.402 10.922 1.631 -0.3857 0.6121 0.8882 32742TIP3 OH254799 3.708 7.000 2.962 -0.5346 0.7212 0.3264 32742TIP3 H154800 3.758 6.937 2.909 1.0698 2.2057 -0.0345 32742TIP3 H254801 3.683 7.067 2.899 -1.3046 0.9743 0.9013 32743TIP3 OH254802 2.778 8.862 11.707 -0.1913 -0.2327 -0.0208 32743TIP3 H154803 2.760 8.883 11.799 0.5807 0.0240 0.0842 32743TIP3 H254804 2.725 8.785 11.689 -0.5743 -0.1121 0.5546 32744TIP3 OH254805 4.210 10.115 12.852 -0.2039 0.3530 0.2575 32744TIP3 H154806 4.290 10.064 12.848 0.0191 0.7529 -0.6309 32744TIP3 H254807 4.230 10.196 12.804 -1.4661 -0.0181 -0.9898 32745TIP3 OH254808 9.899 0.128 11.268 0.0531 0.1119 0.4134 32745TIP3 H154809 9.960 0.140 11.196 -1.9234 0.7883 -1.2379 32745TIP3 H254810 9.862 0.215 11.284 -1.1936 -0.4355 0.6602 32746TIP3 OH254811 2.333 7.087 9.987 0.4124 0.8055 0.4345 32746TIP3 H154812 2.289 7.080 9.902 -0.8601 -2.2341 1.2419 32746TIP3 H254813 2.426 7.095 9.964 0.1288 -0.2719 -1.2784 32747TIP3 OH254814 8.656 6.549 3.230 0.0570 -0.5403 -0.5932 32747TIP3 H154815 8.618 6.591 3.153 -0.3172 1.9716 0.8505 32747TIP3 H254816 8.723 6.490 3.195 0.2092 0.8553 -2.8053 32748TIP3 OH254817 1.763 1.834 8.708 0.4010 -0.3208 0.2230 32748TIP3 H154818 1.795 1.746 8.687 1.0941 0.0154 -0.1549 32748TIP3 H254819 1.773 1.842 8.803 0.6206 -0.5331 0.2165 32749TIP3 OH254820 11.283 5.490 3.135 0.7243 0.6465 0.1647 32749TIP3 H154821 11.246 5.578 3.138 -0.1705 0.3621 4.6029 32749TIP3 H254822 11.213 5.436 3.098 -0.8724 1.1159 2.3400 32750TIP3 OH254823 4.251 6.574 9.723 -0.0156 -0.5990 -0.2714 32750TIP3 H154824 4.291 6.653 9.759 0.3480 -0.2147 -1.4770 32750TIP3 H254825 4.170 6.604 9.682 0.7676 -0.5897 -1.9043 32751TIP3 OH254826 9.977 7.344 2.054 0.1227 0.1583 -0.0637 32751TIP3 H154827 9.980 7.433 2.018 0.4513 -0.1568 -0.8325 32751TIP3 H254828 9.912 7.299 2.000 -0.9115 0.2489 1.0788 32752TIP3 OH254829 11.712 1.428 11.681 -0.6427 0.2586 -0.0017 32752TIP3 H154830 11.806 1.432 11.698 -0.6744 3.5487 0.0200 32752TIP3 H254831 11.672 1.477 11.753 -2.1667 0.7127 -1.0927 32753TIP3 OH254832 0.878 2.043 10.394 1.2223 -0.3096 -0.4122 32753TIP3 H154833 0.839 2.033 10.307 1.5558 -0.1736 -0.5778 32753TIP3 H254834 0.923 1.961 10.409 0.4036 -0.6864 0.0193 32754TIP3 OH254835 9.150 1.893 1.388 -0.1020 -0.1675 0.5770 32754TIP3 H154836 9.197 1.969 1.422 -0.3477 0.2638 -0.0214 32754TIP3 H254837 9.196 1.818 1.423 1.9710 0.1914 -1.1964 32755TIP3 OH254838 6.447 2.461 7.566 -0.1709 0.0509 0.3759 32755TIP3 H154839 6.475 2.436 7.654 -1.4996 -1.6990 0.3529 32755TIP3 H254840 6.528 2.467 7.516 0.5056 -0.3270 1.3844 32756TIP3 OH254841 6.060 1.242 4.339 0.1737 -0.1119 0.3098 32756TIP3 H154842 6.076 1.251 4.433 -1.0826 0.3523 0.5041 32756TIP3 H254843 6.133 1.189 4.307 1.1776 0.5799 1.3576 32757TIP3 OH254844 8.494 10.119 1.234 -0.1081 0.3209 -0.2138 32757TIP3 H154845 8.429 10.187 1.249 -1.1116 -1.0623 2.1180 32757TIP3 H254846 8.480 10.093 1.143 -1.3958 1.4804 -0.3836 32758TIP3 OH254847 7.107 0.808 2.792 0.1952 0.0594 0.3363 32758TIP3 H154848 7.186 0.755 2.803 0.7611 0.6890 -0.5863 32758TIP3 H254849 7.045 0.773 2.856 0.2490 -2.2889 -0.7937 32759TIP3 OH254850 4.715 2.990 9.161 -0.4696 -0.5076 -0.3001 32759TIP3 H154851 4.764 3.037 9.093 -1.3696 4.9168 2.2698 32759TIP3 H254852 4.781 2.965 9.225 -0.2247 -0.4640 -0.5346 32760TIP3 OH254853 3.470 6.669 4.012 -0.3954 0.4281 0.0196 32760TIP3 H154854 3.463 6.764 3.999 -0.6797 0.3293 -0.5883 32760TIP3 H254855 3.553 6.657 4.057 -0.3992 0.9775 0.1798 32761TIP3 OH254856 3.503 6.471 9.128 -0.5537 0.4200 -0.1890 32761TIP3 H154857 3.462 6.402 9.180 -2.7013 2.4329 0.9684 32761TIP3 H254858 3.507 6.436 9.039 -3.2445 -0.5711 0.0084 32762TIP3 OH254859 3.326 2.884 3.085 -0.4845 -0.2252 0.6179 32762TIP3 H154860 3.346 2.792 3.100 -0.2679 -0.3152 -0.1836 32762TIP3 H254861 3.272 2.910 3.160 -0.2401 -0.9033 1.0289 32763TIP3 OH254862 9.142 3.499 8.141 -0.8711 -0.0467 0.2926 32763TIP3 H154863 9.068 3.450 8.106 -0.8604 -0.3407 0.6811 32763TIP3 H254864 9.190 3.529 8.064 0.0895 -2.0765 0.0420 32764TIP3 OH254865 6.663 5.934 9.477 -0.4729 -0.2238 0.4436 32764TIP3 H154866 6.587 5.889 9.440 0.2591 -0.8579 -0.3330 32764TIP3 H254867 6.627 6.010 9.522 -1.5144 -0.1490 -0.4824 32765TIP3 OH254868 5.933 8.102 9.897 -0.4802 0.4010 0.2309 32765TIP3 H154869 5.975 8.147 9.971 -1.4516 1.8050 -0.0337 32765TIP3 H254870 5.852 8.151 9.882 -1.7674 -1.6422 0.1062 32766TIP3 OH254871 8.458 7.485 3.304 -0.0446 -0.4799 0.6653 32766TIP3 H154872 8.396 7.520 3.240 -1.0109 -0.8376 1.3815 32766TIP3 H254873 8.536 7.539 3.293 0.0469 -0.9177 -1.2240 32767TIP3 OH254874 7.974 8.493 12.842 0.8165 0.4333 -0.5875 32767TIP3 H154875 8.014 8.420 12.796 0.3641 0.0656 -0.4117 32767TIP3 H254876 7.890 8.458 12.874 0.4680 1.1032 -0.7403 32768TIP3 OH254877 8.080 6.624 4.106 0.3548 0.1617 -0.5514 32768TIP3 H154878 8.047 6.602 4.019 0.1327 1.0581 -0.7093 32768TIP3 H254879 8.002 6.619 4.162 -0.4092 3.3674 -1.1191 32769TIP3 OH254880 4.511 11.664 2.722 -0.3517 -0.4973 -0.6218 32769TIP3 H154881 4.576 11.707 2.778 -0.9259 -0.0482 -0.2939 32769TIP3 H254882 4.433 11.656 2.777 -0.7201 -0.6336 -1.1553 32770TIP3 OH254883 0.211 5.682 3.980 -0.2178 -0.5183 0.0397 32770TIP3 H154884 0.251 5.600 3.951 -0.0103 -0.3597 -0.1313 32770TIP3 H254885 0.170 5.660 4.063 0.5130 -0.6141 0.3887 32771TIP3 OH254886 1.351 2.866 0.605 -0.3634 -0.8837 0.1133 32771TIP3 H154887 1.285 2.852 0.673 -0.6503 -1.5036 -0.2884 32771TIP3 H254888 1.303 2.908 0.533 0.1599 0.7869 0.6874 32772TIP3 OH254889 4.486 1.587 2.962 0.1564 0.0886 -0.3785 32772TIP3 H154890 4.409 1.540 2.930 0.7125 0.0742 -1.7639 32772TIP3 H254891 4.504 1.651 2.893 -0.1240 1.8381 1.0969 32773TIP3 OH254892 5.522 0.709 3.983 -0.0892 0.3334 -0.0386 32773TIP3 H154893 5.518 0.713 4.079 0.3691 -0.6438 0.0312 32773TIP3 H254894 5.449 0.763 3.954 -1.0714 -0.4407 0.8937 32774TIP3 OH254895 5.460 9.789 11.378 0.3924 0.2677 0.1123 32774TIP3 H154896 5.535 9.730 11.386 0.3795 0.4067 1.4286 32774TIP3 H254897 5.400 9.743 11.320 0.9130 -0.4597 0.1272 32775TIP3 OH254898 2.668 4.491 10.654 -0.6998 0.3566 0.2465 32775TIP3 H154899 2.594 4.546 10.628 -0.4630 1.6833 2.1597 32775TIP3 H254900 2.740 4.520 10.598 -1.2458 0.0420 -0.6482 32776TIP3 OH254901 7.063 11.420 4.809 -0.1563 0.7860 0.4449 32776TIP3 H154902 7.121 11.360 4.858 1.1747 1.0233 -0.7899 32776TIP3 H254903 6.984 11.425 4.863 1.2718 1.1140 2.6362 32777TIP3 OH254904 2.203 5.635 0.164 0.0573 -0.0942 -0.3523 32777TIP3 H154905 2.254 5.564 0.202 0.2978 0.4002 0.2716 32777TIP3 H254906 2.246 5.715 0.196 0.4079 0.3471 -1.8417 32778TIP3 OH254907 5.702 11.545 9.007 -0.4122 0.3840 0.4907 32778TIP3 H154908 5.728 11.571 8.919 -0.9226 -1.1041 -0.1464 32778TIP3 H254909 5.784 11.520 9.050 -0.2005 0.7821 0.3188 32779TIP3 OH254910 1.520 6.512 1.629 0.1868 0.5156 -0.4822 32779TIP3 H154911 1.593 6.548 1.679 1.0156 -0.1739 -1.1520 32779TIP3 H254912 1.460 6.477 1.694 0.7858 0.4869 0.0602 32780TIP3 OH254913 9.090 11.121 2.505 0.4985 -0.1912 -0.1117 32780TIP3 H154914 9.113 11.102 2.596 -1.4193 -1.2256 0.1937 32780TIP3 H254915 9.080 11.217 2.503 3.2016 0.1804 0.0511 32781TIP3 OH254916 5.274 6.228 9.182 -0.1409 -0.2330 -0.6869 32781TIP3 H154917 5.322 6.238 9.100 -2.0047 -0.0399 -1.8287 32781TIP3 H254918 5.296 6.140 9.212 0.3523 -0.4218 -1.5583 32782TIP3 OH254919 5.337 0.927 9.226 -0.6093 -0.6026 -0.0635 32782TIP3 H154920 5.334 0.845 9.177 0.0601 -1.0074 0.5533 32782TIP3 H254921 5.374 0.903 9.311 -1.1894 0.1936 0.4258 32783TIP3 OH254922 9.946 11.705 12.330 -0.5684 -0.1368 0.2020 32783TIP3 H154923 9.974 11.679 12.418 1.7785 1.8928 0.1643 32783TIP3 H254924 9.929 11.799 12.336 0.4766 0.2332 -1.6621 32784TIP3 OH254925 5.884 9.411 10.006 -0.1430 0.1458 -0.6465 32784TIP3 H154926 5.971 9.440 10.029 -0.4705 -0.5406 1.7047 32784TIP3 H254927 5.893 9.375 9.918 1.7201 0.9092 -0.8029 32785TIP3 OH254928 5.829 11.592 9.362 0.0257 0.1868 -0.1947 32785TIP3 H154929 5.851 11.602 9.269 -0.4465 0.1368 -0.3148 32785TIP3 H254930 5.776 11.513 9.366 -0.5206 0.5573 0.0186 32786TIP3 OH254931 7.660 3.749 4.353 0.5829 -0.5277 0.4611 32786TIP3 H154932 7.687 3.839 4.333 0.0411 -0.5722 -0.5572 32786TIP3 H254933 7.727 3.695 4.312 -0.6755 -0.6264 -1.6248 32787TIP3 OH254934 3.084 11.613 2.770 -0.2320 -0.1542 -0.4990 32787TIP3 H154935 3.029 11.645 2.842 -0.4300 1.1749 -1.2100 32787TIP3 H254936 3.100 11.690 2.716 0.3294 -1.0275 -1.6205 32788TIP3 OH254937 2.720 7.645 7.902 0.4510 0.2559 0.0902 32788TIP3 H154938 2.766 7.621 7.821 2.2033 -0.1290 1.1573 32788TIP3 H254939 2.667 7.721 7.877 0.7329 -0.0324 -1.4898 32789TIP3 OH254940 3.429 7.010 9.571 -0.0285 0.1102 -0.3242 32789TIP3 H154941 3.335 6.997 9.556 0.0260 -0.1442 -0.4574 32789TIP3 H254942 3.468 7.004 9.484 0.0760 0.5519 -0.3102 32790TIP3 OH254943 6.587 8.780 1.130 0.3014 -0.4702 0.1464 32790TIP3 H154944 6.584 8.731 1.212 0.8701 0.7089 0.9044 32790TIP3 H254945 6.500 8.769 1.092 0.4803 -2.2081 0.1800 32791TIP3 OH254946 4.764 5.343 3.508 0.0052 -0.3578 0.4638 32791TIP3 H154947 4.687 5.304 3.550 0.3315 -0.4431 0.9919 32791TIP3 H254948 4.778 5.289 3.430 -1.1461 0.3497 -0.2587 32792TIP3 OH254949 0.393 5.831 0.425 -0.2217 -0.3612 -0.2684 32792TIP3 H154950 0.336 5.908 0.417 1.4652 0.8231 -1.4066 32792TIP3 H254951 0.384 5.786 0.341 1.0163 0.2363 -0.7504 32793TIP3 OH254952 9.807 2.361 3.944 -0.4041 -0.5280 0.3215 32793TIP3 H154953 9.771 2.342 4.031 0.2633 -1.4370 0.4026 32793TIP3 H254954 9.745 2.322 3.883 0.5356 -2.3474 0.4681 32794TIP3 OH254955 2.838 7.416 9.138 0.2155 -0.5898 0.2313 32794TIP3 H154956 2.761 7.453 9.182 0.4687 0.6345 -0.2923 32794TIP3 H254957 2.910 7.432 9.200 0.2113 -0.8273 0.2965 32795TIP3 OH254958 9.532 1.419 3.733 -0.0214 -0.1833 -0.2467 32795TIP3 H154959 9.580 1.374 3.803 -0.4057 1.1503 0.9333 32795TIP3 H254960 9.501 1.349 3.676 1.4470 -1.2234 0.1809 32796TIP3 OH254961 5.975 7.606 11.505 0.1772 -0.6397 0.9442 32796TIP3 H154962 6.027 7.641 11.433 -2.3879 -0.3865 -0.9136 32796TIP3 H254963 5.940 7.683 11.550 -0.4283 -0.7866 0.7381 32797TIP3 OH254964 9.780 5.226 8.224 -0.3643 0.0394 0.5547 32797TIP3 H154965 9.833 5.167 8.279 -0.7833 -0.0626 0.8497 32797TIP3 H254966 9.835 5.242 8.147 -0.6335 -1.5195 0.0022 32798TIP3 OH254967 7.213 3.341 4.247 0.6198 -0.4745 0.1836 32798TIP3 H154968 7.118 3.353 4.249 0.6408 0.4302 -1.7871 32798TIP3 H254969 7.240 3.347 4.339 -1.5938 -4.5838 1.3311 32799TIP3 OH254970 2.513 2.144 11.030 -0.1565 -0.1492 0.2895 32799TIP3 H154971 2.551 2.215 10.978 0.2811 0.2302 1.1116 32799TIP3 H254972 2.589 2.102 11.071 -0.3498 -1.4508 -0.6012 32800TIP3 OH254973 2.042 6.181 3.073 1.3161 -0.1036 -0.3258 32800TIP3 H154974 2.105 6.211 3.007 2.3032 0.3306 0.7927 32800TIP3 H254975 2.093 6.125 3.132 0.1888 -1.4565 -0.5646 32801TIP3 OH254976 11.086 2.043 12.498 -0.1490 -0.0790 -0.5048 32801TIP3 H154977 11.007 1.991 12.513 0.3302 -0.3421 1.4096 32801TIP3 H254978 11.146 2.015 12.567 0.6480 1.9918 -0.2824 32802TIP3 OH254979 6.028 5.247 8.826 -0.9665 0.0946 -0.5235 32802TIP3 H154980 5.976 5.318 8.864 -1.5452 -0.1380 -0.8706 32802TIP3 H254981 6.035 5.270 8.733 1.7634 1.4833 -0.0683 32803TIP3 OH254982 2.353 10.601 10.312 0.1405 -0.0474 -0.1896 32803TIP3 H154983 2.362 10.540 10.385 -0.9384 -0.0357 -0.0384 32803TIP3 H254984 2.359 10.546 10.234 -2.7780 -0.7230 -0.0603 32804TIP3 OH254985 5.577 9.783 10.565 0.1795 -0.4937 -0.0230 32804TIP3 H154986 5.568 9.853 10.501 -0.0009 -0.7109 -0.2373 32804TIP3 H254987 5.661 9.741 10.543 0.5143 -0.0564 0.3962 32805TIP3 OH254988 6.423 4.403 4.261 0.7797 0.3040 0.6130 32805TIP3 H154989 6.347 4.369 4.309 -0.7579 0.0425 -1.8091 32805TIP3 H254990 6.444 4.485 4.305 -1.0191 0.4695 1.2756 32806TIP3 OH254991 0.277 5.873 12.436 -0.0059 0.3014 0.0622 32806TIP3 H154992 0.304 5.851 12.526 0.1316 -0.9259 -0.2498 32806TIP3 H254993 0.190 5.833 12.428 -0.4802 1.3280 -0.0220 32807TIP3 OH254994 8.274 1.358 9.825 -0.1414 0.7365 -0.2649 32807TIP3 H154995 8.227 1.434 9.789 -0.6511 0.1234 -0.9219 32807TIP3 H254996 8.253 1.287 9.765 1.9909 0.5194 -0.8342 32808TIP3 OH254997 2.683 7.138 10.233 0.1031 0.0454 0.1095 32808TIP3 H154998 2.734 7.166 10.309 0.3341 0.1517 -0.0819 32808TIP3 H254999 2.680 7.216 10.177 0.9721 -0.3750 -0.5478 32809TIP3 OH255000 6.256 11.756 3.448 0.0404 0.4061 0.5003 32809TIP3 H155001 6.258 11.678 3.503 0.6700 -1.0581 -1.4953 32809TIP3 H255002 6.164 11.771 3.430 -0.0169 -0.9973 -0.5518 32810TIP3 OH255003 4.571 3.612 1.849 -0.4923 -0.2389 0.3717 32810TIP3 H155004 4.477 3.628 1.839 -0.8020 -1.6560 0.8495 32810TIP3 H255005 4.607 3.696 1.878 -1.3429 0.7747 -1.3533 32811TIP3 OH255006 7.137 7.108 11.153 0.5813 -0.2086 0.1090 32811TIP3 H155007 7.094 7.040 11.204 1.7221 0.1557 1.6518 32811TIP3 H255008 7.066 7.167 11.127 -0.0761 -0.5471 1.0754 32812TIP3 OH255009 9.362 11.321 2.461 -0.3953 0.0719 0.0101 32812TIP3 H155010 9.431 11.367 2.508 -0.9280 0.5277 0.3627 32812TIP3 H255011 9.354 11.368 2.378 0.8350 -0.9889 -0.7515 32813TIP3 OH255012 1.788 8.125 8.757 -0.0059 -0.0673 -0.0229 32813TIP3 H155013 1.835 8.049 8.725 -0.1746 -0.5706 0.8941 32813TIP3 H255014 1.843 8.159 8.828 -0.0991 0.4650 -0.1975 32814TIP3 OH255015 9.913 7.928 1.881 0.3394 0.1373 -0.0852 32814TIP3 H155016 9.955 7.965 1.804 -1.6646 1.3967 -0.6551 32814TIP3 H255017 9.982 7.924 1.947 1.2722 2.4048 -0.8376 32815TIP3 OH255018 6.215 2.385 0.047 0.1545 0.2212 -0.5220 32815TIP3 H155019 6.151 2.442 0.089 1.0360 0.9696 -0.1622 32815TIP3 H255020 6.236 2.429 -0.035 -0.3735 -0.4295 -1.0188 32816TIP3 OH255021 5.812 9.661 2.353 -1.1768 -0.2603 -0.6526 32816TIP3 H155022 5.733 9.620 2.321 -0.5738 -0.6047 -1.7619 32816TIP3 H255023 5.884 9.611 2.313 -0.4028 0.0646 0.2842 32817TIP3 OH255024 5.978 9.567 3.936 -0.3371 -0.0138 -0.1067 32817TIP3 H155025 5.902 9.626 3.929 0.1012 0.5161 -0.4445 32817TIP3 H255026 5.940 9.482 3.958 -1.0178 0.2927 -0.0765 32818TIP3 OH255027 5.895 8.435 1.325 0.3840 -0.1269 0.2744 32818TIP3 H155028 5.892 8.347 1.364 -1.7160 -0.6324 -0.8978 32818TIP3 H255029 5.988 8.451 1.310 0.8666 -1.8631 1.1606 32819TIP3 OH255030 10.913 8.687 4.617 -0.1382 -0.3970 -0.2740 32819TIP3 H155031 10.828 8.731 4.610 -0.8162 -1.8346 -2.0424 32819TIP3 H255032 10.895 8.610 4.671 0.4754 0.1829 0.7889 32820TIP3 OH255033 2.669 3.970 4.829 0.2201 -0.1780 0.8039 32820TIP3 H155034 2.676 4.058 4.865 1.8962 0.0173 0.0943 32820TIP3 H255035 2.758 3.948 4.800 -0.0539 -2.2804 1.3462 32821TIP3 OH255036 7.196 2.638 0.755 0.2747 -0.0760 -0.1470 32821TIP3 H155037 7.122 2.698 0.768 0.1818 0.3926 -2.3626 32821TIP3 H255038 7.270 2.685 0.793 -0.0465 0.8532 -0.6127 32822TIP3 OH255039 0.673 2.146 11.136 -0.3346 0.7925 -0.1027 32822TIP3 H155040 0.681 2.144 11.041 0.9027 -0.3632 -0.0108 32822TIP3 H255041 0.677 2.054 11.162 -2.3793 0.9615 0.9751 32823TIP3 OH255042 6.537 5.377 11.031 0.1071 0.2145 0.3062 32823TIP3 H155043 6.461 5.392 11.088 -0.9379 -3.0704 0.0184 32823TIP3 H255044 6.583 5.460 11.029 -2.0502 1.5952 2.6461 32824TIP3 OH255045 0.422 11.438 10.158 0.1130 -0.2170 0.2063 32824TIP3 H155046 0.501 11.392 10.187 0.6479 0.8929 0.5655 32824TIP3 H255047 0.446 11.530 10.162 -0.1396 0.0676 -2.7599 32825TIP3 OH255048 10.463 6.600 4.633 0.4389 -0.6724 -0.3797 32825TIP3 H155049 10.516 6.677 4.613 -1.1942 0.7295 0.4270 32825TIP3 H255050 10.482 6.539 4.562 1.4977 0.6283 -1.2617 32826TIP3 OH255051 4.646 8.945 12.340 -0.0347 0.1713 0.1476 32826TIP3 H155052 4.596 8.954 12.259 0.2071 0.3212 0.0142 32826TIP3 H255053 4.619 8.860 12.376 1.0281 -0.6523 -0.9023 32827TIP3 OH255054 9.056 9.793 12.648 -0.6293 0.4291 0.5646 32827TIP3 H155055 9.023 9.831 12.730 -0.4292 1.4564 0.1930 32827TIP3 H255056 8.991 9.728 12.623 -0.9933 0.5238 1.2417 32828TIP3 OH255057 1.381 4.584 0.285 0.1442 0.0371 0.2123 32828TIP3 H155058 1.411 4.539 0.364 -0.5941 0.7167 0.9019 32828TIP3 H255059 1.423 4.537 0.213 -0.5106 -1.6820 0.8968 32829TIP3 OH255060 8.340 3.059 8.828 -0.5692 -0.6019 -0.5892 32829TIP3 H155061 8.249 3.061 8.801 -0.4444 -0.6765 -1.0156 32829TIP3 H255062 8.352 3.141 8.876 -1.2459 -1.2501 0.7404 32830TIP3 OH255063 5.412 9.073 11.894 -0.6707 -0.5822 0.0693 32830TIP3 H155064 5.434 9.070 11.800 0.2681 -0.4281 0.2789 32830TIP3 H255065 5.369 9.157 11.905 1.7948 0.7260 0.2977 32831TIP3 OH255066 4.533 10.867 2.760 0.0019 0.6052 -0.2990 32831TIP3 H155067 4.455 10.916 2.786 0.5855 0.3485 2.2623 32831TIP3 H255068 4.503 10.777 2.750 -0.0278 0.4780 0.8409 32832TIP3 OH255069 0.846 11.807 12.874 0.3549 0.3799 0.3289 32832TIP3 H155070 0.758 11.835 12.850 -0.6415 -1.5677 1.5179 32832TIP3 H255071 0.882 11.769 12.794 -0.7531 -0.8348 0.3750 32833TIP3 OH255072 5.703 0.384 10.698 -0.6841 0.7731 -0.2609 32833TIP3 H155073 5.680 0.304 10.650 -0.2229 1.7335 -2.1770 32833TIP3 H255074 5.767 0.355 10.763 -1.0122 -0.5236 -0.4826 32834TIP3 OH255075 9.244 11.611 0.105 -0.3552 -0.1688 0.2602 32834TIP3 H155076 9.205 11.542 0.159 0.2995 -1.1716 -0.5072 32834TIP3 H255077 9.170 11.667 0.080 -1.2434 -1.6707 -0.6420 32835TIP3 OH255078 4.411 9.302 1.985 0.1386 0.6386 0.1168 32835TIP3 H155079 4.407 9.394 1.958 1.8324 0.6637 -0.1640 32835TIP3 H255080 4.457 9.304 2.069 0.7716 0.0021 -0.2093 32836TIP3 OH255081 9.196 5.786 13.030 0.2804 -0.2750 -0.2552 32836TIP3 H155082 9.113 5.752 13.063 1.0801 -1.2560 0.7949 32836TIP3 H255083 9.194 5.768 12.936 -1.7301 1.9443 -0.7391 32837TIP3 OH255084 5.144 2.601 0.971 0.1832 0.3971 0.5359 32837TIP3 H155085 5.125 2.646 1.053 0.7322 1.4159 0.1109 32837TIP3 H255086 5.239 2.592 0.969 0.2093 0.7811 -0.1960 32838TIP3 OH255087 1.633 4.452 4.786 -0.2237 -0.3803 0.0051 32838TIP3 H155088 1.656 4.506 4.861 -1.2764 -0.5849 0.4927 32838TIP3 H255089 1.577 4.383 4.822 -2.2492 0.5398 -1.2097 32839TIP3 OH255090 6.588 4.255 1.085 0.2085 0.7919 -0.2145 32839TIP3 H155091 6.664 4.262 1.142 -1.3659 -0.4984 2.2516 32839TIP3 H255092 6.544 4.176 1.114 -1.1740 0.5315 -2.7441 32840TIP3 OH255093 3.565 9.174 1.423 0.3808 -0.2464 0.1400 32840TIP3 H155094 3.497 9.194 1.359 -1.4363 -0.6326 1.8798 32840TIP3 H255095 3.568 9.251 1.480 1.7304 -0.0616 -0.1389 32841TIP3 OH255096 5.286 6.370 11.803 0.2087 0.2270 -0.1771 32841TIP3 H155097 5.303 6.458 11.771 -0.3302 0.0540 -0.9716 32841TIP3 H255098 5.342 6.361 11.880 0.2810 1.2513 -0.0965 32842TIP3 OH255099 1.128 2.932 1.276 -0.5684 -0.4673 0.3667 32842TIP3 H155100 1.075 2.855 1.254 0.0701 -0.6146 -0.7105 32842TIP3 H255101 1.098 3.000 1.216 1.4859 -0.9965 -1.3606 32843TIP3 OH255102 10.897 6.394 9.361 -0.1201 1.1694 0.0155 32843TIP3 H155103 10.821 6.366 9.411 -0.6063 2.8010 0.2590 32843TIP3 H255104 10.860 6.437 9.284 0.6035 -0.0078 -1.0190 32844TIP3 OH255105 9.149 5.397 12.940 0.5707 -0.0585 0.2286 32844TIP3 H155106 9.106 5.337 12.879 1.7498 1.2494 -2.0142 32844TIP3 H255107 9.233 5.356 12.960 0.4894 -0.1492 0.3803 32845TIP3 OH255108 2.429 9.423 1.256 -0.8475 0.8572 0.0667 32845TIP3 H155109 2.478 9.469 1.324 -0.6103 1.4280 -0.4769 32845TIP3 H255110 2.481 9.345 1.237 0.6859 2.1885 -1.5539 32846TIP3 OH255111 2.651 4.989 0.139 -0.2817 0.2336 0.3958 32846TIP3 H155112 2.720 5.054 0.128 0.9075 -1.0812 -0.2629 32846TIP3 H255113 2.622 5.000 0.229 -0.1534 1.6923 0.2835 32847TIP3 OH255114 0.530 6.973 0.457 -0.1546 0.0758 -0.2046 32847TIP3 H155115 0.549 6.885 0.426 0.7441 0.2195 -0.0907 32847TIP3 H255116 0.454 6.963 0.513 -0.7840 -0.4408 -1.1313 32848TIP3 OH255117 0.912 10.575 2.093 0.0949 -0.1337 -0.2522 32848TIP3 H155118 0.954 10.524 2.024 2.2886 -1.0577 1.6093 32848TIP3 H255119 0.833 10.525 2.115 -1.1545 0.6557 -2.5755 32849TIP3 OH255120 6.010 6.477 0.580 -0.0804 0.1514 0.4515 32849TIP3 H155121 6.091 6.432 0.606 -0.9505 -1.1689 1.0001 32849TIP3 H255122 5.942 6.434 0.631 -1.1095 1.4315 0.2041 32850TIP3 OH255123 0.130 10.575 11.380 -0.1796 0.0255 -0.6974 32850TIP3 H155124 0.116 10.646 11.443 -1.5960 0.6446 -1.6676 32850TIP3 H255125 0.111 10.496 11.430 -0.7274 0.4674 -0.1798 32851TIP3 OH255126 1.404 1.031 3.043 -0.3843 -0.3106 -0.8344 32851TIP3 H155127 1.476 1.052 2.984 -1.1073 -0.1985 -1.6863 32851TIP3 H255128 1.385 1.113 3.088 -0.6584 -0.0888 -1.3546 32852TIP3 OH255129 5.872 2.720 3.413 -0.2445 -0.2567 -0.4098 32852TIP3 H155130 5.874 2.624 3.406 0.4765 -0.4444 1.6081 32852TIP3 H255131 5.798 2.747 3.360 -0.1343 -1.8876 -1.4607 32853TIP3 OH255132 5.608 6.373 12.762 -0.1587 0.1299 0.3924 32853TIP3 H155133 5.633 6.283 12.742 -0.3042 0.4455 -1.4119 32853TIP3 H255134 5.592 6.374 12.857 -0.3680 -1.7828 0.4068 32854TIP3 OH255135 4.104 6.542 2.711 -0.1473 0.1115 0.0088 32854TIP3 H155136 4.173 6.509 2.768 0.3656 1.1425 -0.0009 32854TIP3 H255137 4.119 6.498 2.627 -0.9900 -1.5218 0.6632 32855TIP3 OH255138 2.213 4.956 3.180 1.0493 -0.3583 0.2976 32855TIP3 H155139 2.159 4.909 3.243 0.0536 0.0005 -0.2711 32855TIP3 H255140 2.218 4.897 3.105 0.7069 -0.0107 0.0041 32856TIP3 OH255141 3.764 9.106 9.489 0.8313 0.8642 0.5395 32856TIP3 H155142 3.748 9.085 9.581 -2.0189 0.6195 0.0872 32856TIP3 H255143 3.753 9.201 9.484 -0.3794 0.7375 0.2941 32857TIP3 OH255144 1.840 10.492 10.634 0.3756 0.4569 0.2740 32857TIP3 H155145 1.751 10.517 10.660 -0.0836 1.3977 -1.9383 32857TIP3 H255146 1.833 10.399 10.614 -0.6039 0.8635 -1.5189 32858TIP3 OH255147 11.246 5.695 9.104 0.0542 -0.8670 -0.1053 32858TIP3 H155148 11.285 5.707 9.191 -2.3683 -0.5414 1.0346 32858TIP3 H255149 11.268 5.775 9.057 0.7509 -0.7070 0.4627 32859TIP3 OH255150 7.922 10.815 0.377 -0.2093 0.1929 -0.2662 32859TIP3 H155151 7.839 10.786 0.340 -0.1521 -0.6257 0.2220 32859TIP3 H255152 7.905 10.825 0.471 0.3590 -0.4449 -0.0833 32860TIP3 OH255153 1.933 9.953 2.388 0.0500 -0.0958 0.2788 32860TIP3 H155154 2.025 9.938 2.412 -0.0680 -0.6635 0.3783 32860TIP3 H255155 1.885 9.885 2.433 -0.1380 -1.5009 -1.9113 32861TIP3 OH255156 7.210 8.820 1.759 -0.9098 -0.2743 0.2787 32861TIP3 H155157 7.261 8.746 1.727 1.0031 1.0612 0.0361 32861TIP3 H255158 7.272 8.893 1.760 -2.0481 0.7680 2.8886 32862TIP3 OH255159 3.768 5.930 9.747 -0.6893 0.0334 -0.0957 32862TIP3 H155160 3.735 5.935 9.837 -1.7761 2.6514 -0.5616 32862TIP3 H255161 3.697 5.889 9.698 -0.2703 -0.9890 0.1172 32863TIP3 OH255162 0.885 2.793 4.490 -0.0371 0.1198 -0.2969 32863TIP3 H155163 0.925 2.858 4.433 -1.0906 0.4849 -0.6603 32863TIP3 H255164 0.823 2.843 4.544 -3.1617 -0.8459 -2.6705 32864TIP3 OH255165 4.625 6.767 4.676 0.3425 0.2358 0.1319 32864TIP3 H155166 4.630 6.848 4.626 0.3746 1.3876 1.9036 32864TIP3 H255167 4.715 6.750 4.704 0.1924 0.1042 0.5444 32865TIP3 OH255168 9.396 5.331 9.539 -0.0783 -0.0674 0.5396 32865TIP3 H155169 9.303 5.312 9.554 0.3592 -0.8352 2.6406 32865TIP3 H255170 9.405 5.423 9.561 -0.1349 -0.3091 1.6458 32866TIP3 OH255171 10.186 4.416 1.916 -0.5964 -0.5915 -0.3410 32866TIP3 H155172 10.277 4.435 1.940 -0.5336 0.3587 -1.2877 32866TIP3 H255173 10.191 4.335 1.864 -0.0439 0.4380 -1.9522 32867TIP3 OH255174 7.940 10.353 11.089 -0.0033 -0.1471 0.5941 32867TIP3 H155175 8.015 10.333 11.145 0.4038 0.9186 0.4481 32867TIP3 H255176 7.960 10.438 11.051 -1.7332 0.6287 1.3281 32868TIP3 OH255177 4.385 6.333 0.957 0.4365 -0.6217 -0.1193 32868TIP3 H155178 4.439 6.260 0.926 -0.9700 -3.5167 3.4446 32868TIP3 H255179 4.447 6.401 0.981 2.2874 -2.5380 0.7913 32869TIP3 OH255180 8.694 10.609 11.150 -0.1718 0.3264 0.1335 32869TIP3 H155181 8.687 10.651 11.236 0.7077 3.6904 -1.2636 32869TIP3 H255182 8.762 10.542 11.161 -0.3905 0.3766 2.1283 32870TIP3 OH255183 5.397 2.188 11.979 -0.1136 -0.3685 0.2727 32870TIP3 H155184 5.401 2.184 12.075 1.6227 2.2014 0.4076 32870TIP3 H255185 5.381 2.098 11.952 -0.7543 -1.1586 2.9672 32871TIP3 OH255186 5.594 5.807 9.015 -0.8357 -0.1165 -0.4295 32871TIP3 H155187 5.583 5.719 8.977 -0.1137 0.4000 -1.9369 32871TIP3 H255188 5.528 5.812 9.083 -1.0282 -1.7636 -0.4404 32872TIP3 OH255189 9.254 0.497 7.749 0.2034 0.4502 0.3202 32872TIP3 H155190 9.220 0.585 7.766 0.0151 1.1844 -3.1466 32872TIP3 H255191 9.177 0.441 7.754 0.2009 0.5292 1.8081 32873TIP3 OH255192 1.228 9.797 11.800 -0.1782 -0.0546 -0.1137 32873TIP3 H155193 1.214 9.886 11.831 0.8015 -0.5651 1.9856 32873TIP3 H255194 1.179 9.742 11.862 1.4577 -1.1130 0.2980 32874TIP3 OH255195 0.946 11.544 0.504 1.2112 0.5498 -0.1122 32874TIP3 H155196 0.997 11.577 0.430 -0.1079 1.4860 -0.6592 32874TIP3 H255197 0.935 11.621 0.561 -0.7803 0.7836 -0.7365 32875TIP3 OH255198 10.139 10.538 2.573 -0.9187 -0.7265 0.5591 32875TIP3 H155199 10.160 10.517 2.482 0.7233 0.7578 0.5668 32875TIP3 H255200 10.220 10.522 2.621 -0.5147 2.3354 1.0714 32876TIP3 OH255201 9.090 9.502 3.042 -0.7771 0.2526 0.7050 32876TIP3 H155202 9.158 9.561 3.075 -0.9430 0.8821 -0.0339 32876TIP3 H255203 9.042 9.475 3.120 0.2927 -0.1753 1.2342 32877TIP3 OH255204 2.185 10.256 0.955 -0.4085 -0.0250 -0.5508 32877TIP3 H155205 2.165 10.199 0.880 1.3956 -0.1211 -1.0278 32877TIP3 H255206 2.208 10.340 0.915 -1.1052 0.4413 0.0231 32878TIP3 OH255207 8.848 11.829 0.159 0.6560 -1.0466 0.2953 32878TIP3 H155208 8.761 11.869 0.156 0.7013 -1.0107 -1.1910 32878TIP3 H255209 8.840 11.760 0.225 -0.3917 -0.8241 0.4291 32879TIP3 OH255210 4.714 5.642 10.852 -0.0646 -0.2299 0.3642 32879TIP3 H155211 4.651 5.571 10.850 0.4286 -0.6581 -0.4301 32879TIP3 H255212 4.667 5.717 10.816 -1.0187 0.2451 2.4491 32880TIP3 OH255213 10.084 8.078 4.278 -0.8609 -0.0324 0.0265 32880TIP3 H155214 10.108 8.012 4.213 0.3580 -0.4407 0.8672 32880TIP3 H255215 10.003 8.043 4.317 -0.9019 -0.4149 -0.3835 32881TIP3 OH255216 2.828 4.850 9.153 -0.1383 0.5689 0.1029 32881TIP3 H155217 2.823 4.937 9.113 -0.3554 0.9697 0.9739 32881TIP3 H255218 2.911 4.850 9.199 0.4427 -0.1519 -0.9119 32882TIP3 OH255219 4.505 10.524 10.382 -0.0189 -0.3548 -0.3254 32882TIP3 H155220 4.425 10.564 10.347 -0.5466 -0.3619 0.8162 32882TIP3 H255221 4.524 10.574 10.461 0.2285 -1.3323 0.2535 32883TIP3 OH255222 7.004 0.752 9.352 0.3396 0.5532 0.2409 32883TIP3 H155223 6.911 0.744 9.374 0.1701 0.3609 -0.5214 32883TIP3 H255224 7.027 0.668 9.313 0.4472 1.1213 -0.9540 32884TIP3 OH255225 7.987 1.374 3.621 -0.3219 -0.3236 -0.1563 32884TIP3 H155226 8.073 1.406 3.648 -0.6361 0.2248 0.2199 32884TIP3 H255227 8.004 1.290 3.579 0.3067 -0.6745 0.7706 32885TIP3 OH255228 1.805 8.782 0.605 0.4447 -0.3266 0.1500 32885TIP3 H155229 1.744 8.719 0.644 -0.3045 0.1230 -0.2700 32885TIP3 H255230 1.879 8.728 0.575 0.0285 -0.9465 0.2183 32886TIP3 OH255231 1.297 5.978 9.952 0.3846 0.1606 -0.3517 32886TIP3 H155232 1.369 6.024 9.909 -0.3819 -0.5718 -2.5511 32886TIP3 H255233 1.267 6.038 10.020 1.7845 1.2912 -0.6877 32887TIP3 OH255234 5.065 10.842 1.989 0.1294 -0.3127 0.3383 32887TIP3 H155235 5.108 10.874 2.068 0.0652 -0.6871 0.5265 32887TIP3 H255236 4.988 10.897 1.980 -0.4263 -0.9382 1.1223 32888TIP3 OH255237 3.489 10.785 11.317 -0.0046 0.1084 -0.4652 32888TIP3 H155238 3.426 10.727 11.360 -1.2229 0.7034 -1.3779 32888TIP3 H255239 3.499 10.859 11.377 0.1513 -0.1814 -0.1310 32889TIP3 OH255240 9.422 1.340 11.803 0.0206 -0.5934 1.0148 32889TIP3 H155241 9.515 1.325 11.818 0.2671 1.1395 1.3656 32889TIP3 H255242 9.414 1.346 11.708 0.1803 -1.1390 0.9594 32890TIP3 OH255243 4.141 10.125 0.233 -0.3059 0.6072 -0.5585 32890TIP3 H155244 4.136 10.201 0.175 -2.4661 0.3907 -0.7414 32890TIP3 H255245 4.076 10.143 0.301 1.9646 0.7238 1.6911 32891TIP3 OH255246 5.652 2.541 8.253 -0.0165 0.4627 0.6535 32891TIP3 H155247 5.643 2.509 8.164 -0.0643 1.5500 0.2560 32891TIP3 H255248 5.741 2.577 8.257 0.0170 0.3426 1.0712 32892TIP3 OH255249 2.762 1.346 12.953 -0.6148 -0.2066 0.7629 32892TIP3 H155250 2.830 1.395 12.906 0.5980 0.0138 2.6749 32892TIP3 H255251 2.758 1.262 12.908 -0.7861 0.6044 -0.8443 32893TIP3 OH255252 11.093 5.408 2.739 0.2466 -0.2658 -0.8641 32893TIP3 H155253 11.081 5.364 2.655 -1.5218 1.7865 -1.7897 32893TIP3 H255254 11.158 5.476 2.721 0.3803 -0.2521 -0.3605 32894TIP3 OH255255 3.693 11.631 12.902 -0.5835 0.2841 -0.3455 32894TIP3 H155256 3.723 11.541 12.899 -0.9097 0.1937 -1.2162 32894TIP3 H255257 3.732 11.667 12.981 2.9738 0.5698 -2.0489 32895TIP3 OH255258 6.672 6.938 3.776 0.0589 -0.0000 -0.3405 32895TIP3 H155259 6.610 6.909 3.710 -1.2609 1.7379 0.0459 32895TIP3 H255260 6.729 7.000 3.730 0.5511 -0.4522 -0.3465 32896TIP3 OH255261 7.411 6.332 11.642 -0.3291 0.0644 -0.1693 32896TIP3 H155262 7.466 6.403 11.674 -1.3791 0.6153 0.4751 32896TIP3 H255263 7.400 6.349 11.549 0.3737 0.0936 -0.2469 32897TIP3 OH255264 7.614 5.008 10.304 0.0715 0.1639 0.1985 32897TIP3 H155265 7.574 4.964 10.379 -1.9163 -0.4952 -1.1464 32897TIP3 H255266 7.597 4.949 10.231 -1.8995 2.6611 -1.5449 32898TIP3 OH255267 4.596 4.387 12.794 0.3336 0.5141 -0.3382 32898TIP3 H155268 4.509 4.417 12.820 1.0568 2.1148 0.4396 32898TIP3 H255269 4.585 4.295 12.771 -1.5932 0.7459 -0.4692 32899TIP3 OH255270 8.779 6.244 10.903 -0.2216 0.0750 -0.6894 32899TIP3 H155271 8.791 6.331 10.942 -0.0790 -0.4715 0.5508 32899TIP3 H255272 8.689 6.220 10.928 -0.1880 -0.2235 -0.8538 32900TIP3 OH255273 2.426 11.186 12.027 -0.2274 -0.0317 0.8320 32900TIP3 H155274 2.384 11.123 12.085 -1.1630 -0.5193 -0.3278 32900TIP3 H255275 2.399 11.272 12.060 -4.1665 -0.2756 -1.1287 32901TIP3 OH255276 2.567 9.557 1.991 -0.6242 0.6274 0.1390 32901TIP3 H155277 2.542 9.539 2.082 0.2668 3.4576 1.0387 32901TIP3 H255278 2.527 9.642 1.972 1.1168 1.1654 -1.3344 32902TIP3 OH255279 5.862 2.756 0.481 0.5875 0.0511 0.2885 32902TIP3 H155280 5.952 2.743 0.453 0.4183 -0.4123 -0.0479 32902TIP3 H255281 5.810 2.697 0.426 -0.0337 1.0750 -0.2661 32903TIP3 OH255282 1.517 2.439 10.178 0.3873 0.4084 -0.7194 32903TIP3 H155283 1.606 2.466 10.200 0.0016 1.0264 0.1260 32903TIP3 H255284 1.488 2.503 10.112 1.0953 -0.6970 -2.1390 32904TIP3 OH255285 8.600 4.303 8.874 -0.1841 0.0124 0.0334 32904TIP3 H155286 8.574 4.231 8.930 -1.2539 0.1926 -0.2017 32904TIP3 H255287 8.518 4.333 8.834 0.3143 0.9939 -0.2907 32905TIP3 OH255288 3.551 5.724 2.522 -0.2410 0.1615 -0.0016 32905TIP3 H155289 3.580 5.758 2.606 -0.3150 -0.7944 0.4222 32905TIP3 H255290 3.618 5.660 2.497 -0.0379 0.6858 -0.8415 32906TIP3 OH255291 10.405 10.654 4.389 -0.0314 -0.6413 -0.0697 32906TIP3 H155292 10.379 10.562 4.393 1.7360 -1.1427 0.7273 32906TIP3 H255293 10.429 10.676 4.479 0.4573 0.3301 -0.4241 32907TIP3 OH255294 9.474 1.878 9.402 0.3952 -0.3662 0.2061 32907TIP3 H155295 9.475 1.831 9.318 -0.8874 0.7741 -0.4810 32907TIP3 H255296 9.564 1.908 9.414 1.2586 -2.8762 0.6392 32908TIP3 OH255297 2.002 5.448 12.007 -0.0842 0.8407 -0.2347 32908TIP3 H155298 1.946 5.389 11.955 -0.4438 -0.7560 1.8313 32908TIP3 H255299 2.082 5.398 12.021 -0.2163 0.9888 1.1711 32909TIP3 OH255300 2.837 1.578 1.995 0.1001 -0.1491 -0.0949 32909TIP3 H155301 2.746 1.551 2.002 0.6443 -1.8952 1.2075 32909TIP3 H255302 2.842 1.628 1.914 -2.1918 0.8734 0.3272 32910TIP3 OH255303 1.567 10.080 4.625 0.5396 -0.2464 0.3927 32910TIP3 H155304 1.556 10.081 4.720 -0.0094 0.8144 0.3268 32910TIP3 H255305 1.660 10.059 4.613 0.4444 -1.1977 1.1279 32911TIP3 OH255306 4.210 0.921 11.123 0.3736 -0.0873 -0.1493 32911TIP3 H155307 4.263 0.979 11.068 -0.6964 0.9938 -0.0869 32911TIP3 H255308 4.245 0.934 11.212 0.8797 -0.4023 -0.3033 32912TIP3 OH255309 0.264 3.751 8.728 -0.1567 0.1640 -0.3575 32912TIP3 H155310 0.353 3.768 8.758 -0.6366 0.3391 1.0546 32912TIP3 H255311 0.228 3.837 8.707 0.4769 -0.0207 -2.4883 32913TIP3 OH255312 10.287 4.545 1.101 -0.0932 -0.0756 -0.1750 32913TIP3 H155313 10.267 4.476 1.165 -1.0245 1.2323 0.9906 32913TIP3 H255314 10.355 4.506 1.044 1.1324 -1.1197 1.8858 32914TIP3 OH255315 10.957 0.996 0.170 -0.1109 0.2939 0.2879 32914TIP3 H155316 10.944 1.082 0.130 -1.3029 -0.2733 -0.5791 32914TIP3 H255317 10.897 0.994 0.244 0.8111 0.6522 1.0788 32915TIP3 OH255318 1.309 4.896 1.910 0.2166 0.2616 -0.3335 32915TIP3 H155319 1.315 4.824 1.846 1.7927 -0.6278 0.7652 32915TIP3 H255320 1.216 4.898 1.934 0.1800 -1.6360 -0.1630 32916TIP3 OH255321 9.662 1.446 10.141 -0.0352 0.1954 0.1354 32916TIP3 H155322 9.692 1.382 10.077 -0.2822 1.1633 -0.9657 32916TIP3 H255323 9.587 1.489 10.100 0.7495 1.9151 0.3963 32917TIP3 OH255324 6.174 11.553 1.062 -0.1497 -0.7671 -0.6229 32917TIP3 H155325 6.165 11.616 1.134 1.5919 -1.5822 0.3886 32917TIP3 H255326 6.188 11.606 0.984 2.8811 0.2154 0.4335 32918TIP3 OH255327 2.248 0.109 8.684 -0.1591 -0.1749 0.2088 32918TIP3 H155328 2.218 0.045 8.620 -3.8573 0.7251 0.8130 32918TIP3 H255329 2.255 0.191 8.635 -2.3063 0.3601 0.6866 32919TIP3 OH255330 11.380 0.428 11.885 -0.4501 -0.0584 -0.3990 32919TIP3 H155331 11.331 0.349 11.864 -0.8025 0.4936 -1.8114 32919TIP3 H255332 11.460 0.422 11.832 0.1414 -0.0802 0.4794 32920TIP3 OH255333 0.507 0.760 9.507 0.3337 0.6596 -0.5477 32920TIP3 H155334 0.449 0.720 9.443 1.4386 2.2297 -2.6868 32920TIP3 H255335 0.577 0.696 9.520 -0.6522 -0.2877 0.2982 32921TIP3 OH255336 10.865 1.546 9.981 0.0263 0.4946 0.1245 32921TIP3 H155337 10.819 1.607 9.923 -0.4703 -0.0194 -0.0310 32921TIP3 H255338 10.910 1.602 10.044 1.6294 1.1344 -1.4901 32922TIP3 OH255339 11.339 10.853 9.452 0.1670 0.3349 -1.0127 32922TIP3 H155340 11.312 10.920 9.389 0.3635 -0.1834 -1.6663 32922TIP3 H255341 11.421 10.885 9.489 -0.8593 1.5103 0.3426 32923TIP3 OH255342 8.619 0.764 5.199 0.4938 -0.3052 0.6305 32923TIP3 H155343 8.645 0.856 5.202 -1.2600 0.2351 0.7438 32923TIP3 H255344 8.535 0.764 5.153 0.9296 -1.9844 -0.2476 32924TIP3 OH255345 2.986 10.644 12.847 -0.1762 -0.0273 -0.4647 32924TIP3 H155346 2.907 10.611 12.890 -0.9051 0.6986 -1.2136 32924TIP3 H255347 2.969 10.634 12.754 1.2128 -1.1845 -0.6426 32925TIP3 OH255348 10.331 3.205 10.250 0.1966 -0.5434 -0.1716 32925TIP3 H155349 10.261 3.214 10.315 0.1865 1.3291 -0.3923 32925TIP3 H255350 10.409 3.185 10.302 0.4174 2.0298 0.5942 32926TIP3 OH255351 11.256 4.619 3.284 -0.3814 -0.1524 -0.2470 32926TIP3 H155352 11.195 4.690 3.265 -0.1269 0.3033 0.5584 32926TIP3 H255353 11.295 4.596 3.199 -0.5176 0.6301 -0.5253 32927TIP3 OH255354 1.627 11.510 1.772 -0.1020 0.2711 0.1752 32927TIP3 H155355 1.557 11.569 1.800 -0.3901 0.5674 -1.1226 32927TIP3 H255356 1.605 11.488 1.681 2.0929 1.3184 -0.6776 32928TIP3 OH255357 7.555 0.191 2.814 0.0862 -0.5692 0.2965 32928TIP3 H155358 7.584 0.178 2.904 -0.1830 1.2147 0.6899 32928TIP3 H255359 7.634 0.178 2.761 1.0522 1.4526 1.1066 32929TIP3 OH255360 6.727 7.920 2.702 -0.0556 0.5424 0.2057 32929TIP3 H155361 6.794 7.857 2.726 -0.6689 0.1418 0.9078 32929TIP3 H255362 6.660 7.912 2.770 -0.2633 1.7727 0.1807 32930TIP3 OH255363 10.428 9.892 2.782 -0.0241 -0.3306 0.4258 32930TIP3 H155364 10.509 9.851 2.813 0.5976 0.0652 -0.6370 32930TIP3 H255365 10.376 9.819 2.749 1.5157 -0.2831 -2.4450 32931TIP3 OH255366 3.345 6.515 10.360 0.2028 0.8866 0.1445 32931TIP3 H155367 3.351 6.555 10.273 1.4758 1.8379 0.6335 32931TIP3 H255368 3.265 6.462 10.357 1.2349 -0.6806 -2.2406 32932TIP3 OH255369 0.764 7.125 0.467 0.4205 0.1098 -0.0357 32932TIP3 H155370 0.689 7.067 0.451 -0.7635 1.4055 0.6318 32932TIP3 H255371 0.729 7.213 0.455 1.5912 0.7770 1.2299 32933TIP3 OH255372 5.297 11.196 3.235 0.1544 -0.3647 0.2999 32933TIP3 H155373 5.298 11.262 3.306 0.5653 0.9353 -0.8675 32933TIP3 H255374 5.222 11.220 3.182 1.4953 0.4853 -1.3018 32934TIP3 OH255375 5.950 9.302 9.745 -0.1353 0.1497 -0.3707 32934TIP3 H155376 5.967 9.212 9.774 0.4875 -0.8089 -3.3959 32934TIP3 H255377 6.026 9.325 9.692 -0.1333 2.6496 0.5855 32935TIP3 OH255378 6.208 1.215 1.832 -0.2967 -0.1652 0.3744 32935TIP3 H155379 6.213 1.122 1.853 0.0163 0.0269 1.1749 32935TIP3 H255380 6.233 1.260 1.913 -1.1350 0.6250 0.2129 32936TIP3 OH255381 7.900 6.679 11.175 -0.6138 -0.1997 -0.7191 32936TIP3 H155382 7.828 6.733 11.207 -0.8635 -0.0854 -1.4481 32936TIP3 H255383 7.894 6.685 11.080 0.9527 0.5917 -0.8009 32937TIP3 OH255384 9.376 5.241 10.567 0.2856 0.7149 -0.3019 32937TIP3 H155385 9.320 5.201 10.500 1.0797 2.3217 -2.0068 32937TIP3 H255386 9.347 5.200 10.649 -2.0419 0.0674 -1.3403 32938TIP3 OH255387 9.639 4.923 3.067 0.4206 -0.6700 0.3027 32938TIP3 H155388 9.625 4.834 3.033 0.5811 -1.3307 1.8703 32938TIP3 H255389 9.602 4.980 3.000 -1.8920 -2.0047 0.3198 32939TIP3 OH255390 7.936 3.166 2.838 -0.1031 0.2279 -0.1686 32939TIP3 H155391 7.895 3.099 2.783 -0.6377 1.9690 -1.9992 32939TIP3 H255392 8.025 3.174 2.803 -0.7178 1.9608 -1.4338 32940TIP3 OH255393 6.191 1.200 3.123 -0.4902 -0.3448 -0.0647 32940TIP3 H155394 6.159 1.125 3.074 0.0072 0.5974 -1.9171 32940TIP3 H255395 6.237 1.253 3.058 0.8660 0.5973 1.5747 32941TIP3 OH255396 9.047 1.476 10.285 0.1065 -0.5455 -0.7068 32941TIP3 H155397 9.138 1.456 10.265 0.3476 -1.4244 1.0412 32941TIP3 H255398 9.003 1.391 10.286 0.1624 -0.6680 2.3243 32942TIP3 OH255399 3.807 4.460 11.969 -0.3558 0.3926 -0.1822 32942TIP3 H155400 3.754 4.477 12.046 -0.2641 1.1531 -0.2860 32942TIP3 H255401 3.744 4.434 11.902 -0.4219 -0.4003 0.1750 32943TIP3 OH255402 11.062 7.920 9.586 -0.3692 -0.3533 0.9610 32943TIP3 H155403 11.089 7.976 9.660 1.6638 0.6807 -0.4501 32943TIP3 H255404 10.975 7.951 9.563 0.7277 2.4701 0.1442 32944TIP3 OH255405 4.770 5.448 1.698 0.3872 0.4110 0.4874 32944TIP3 H155406 4.696 5.509 1.695 -0.4418 -0.4632 1.9823 32944TIP3 H255407 4.826 5.483 1.767 -1.4007 -1.7980 3.3002 32945TIP3 OH255408 2.085 7.958 3.996 -0.1804 -0.2840 0.2685 32945TIP3 H155409 2.161 7.996 3.952 -0.6806 0.5943 0.1256 32945TIP3 H255410 2.011 8.012 3.967 -1.0268 -1.7331 -0.3635 32946TIP3 OH255411 4.218 4.579 0.729 -0.5156 -0.4802 0.0239 32946TIP3 H155412 4.274 4.656 0.736 -1.5162 0.3336 -0.5801 32946TIP3 H255413 4.182 4.568 0.817 -1.0145 0.2665 -0.0734 32947TIP3 OH255414 8.805 4.692 12.855 0.5599 -0.0955 0.5832 32947TIP3 H155415 8.878 4.721 12.909 -1.4568 0.3513 3.2596 32947TIP3 H255416 8.758 4.629 12.909 -0.6010 -1.0002 -1.3856 32948TIP3 OH255417 4.814 2.884 1.668 0.2220 0.2701 -0.0039 32948TIP3 H155418 4.791 2.966 1.712 -1.9146 -0.7847 0.9702 32948TIP3 H255419 4.868 2.837 1.731 -0.1221 0.1280 0.1833 32949TIP3 OH255420 11.791 7.771 3.011 0.2229 -0.0506 -0.0679 32949TIP3 H155421 11.872 7.749 3.057 -0.2179 0.2415 0.8790 32949TIP3 H255422 11.820 7.827 2.938 1.0453 -1.4118 -0.8308 32950TIP3 OH255423 9.882 2.558 2.735 -0.2932 -0.2492 -0.4145 32950TIP3 H155424 9.874 2.476 2.686 -1.7331 -0.4620 0.0944 32950TIP3 H255425 9.801 2.562 2.787 -0.8266 2.0741 -1.3084 32951TIP3 OH255426 11.682 11.643 11.996 0.0584 -0.1727 -0.3082 32951TIP3 H155427 11.602 11.600 12.026 -0.1838 1.4212 1.5673 32951TIP3 H255428 11.719 11.583 11.932 -1.7338 -1.7599 0.0379 32952TIP3 OH255429 0.616 7.153 12.608 0.3126 -0.2980 -0.0788 32952TIP3 H155430 0.672 7.184 12.680 -1.1969 -0.2810 1.1535 32952TIP3 H255431 0.654 7.068 12.583 2.8487 1.1625 -1.6189 32953TIP3 OH255432 1.432 3.477 3.914 -0.1274 0.2943 -0.3427 32953TIP3 H155433 1.421 3.418 3.988 -0.3117 0.5208 -0.1893 32953TIP3 H255434 1.388 3.558 3.940 1.7884 1.2153 0.2493 32954TIP3 OH255435 4.911 0.498 11.558 -0.6917 -0.1881 -0.0802 32954TIP3 H155436 4.957 0.526 11.637 -0.8563 -0.4457 0.1065 32954TIP3 H255437 4.819 0.512 11.578 -0.8006 -1.1154 0.1211 32955TIP3 OH255438 1.560 9.304 2.692 -0.7315 0.2991 0.3268 32955TIP3 H155439 1.512 9.305 2.609 -1.5796 0.2896 0.8054 32955TIP3 H255440 1.651 9.290 2.667 -0.9661 0.3745 -0.6081 32956TIP3 OH255441 9.287 0.403 2.205 -0.1116 0.0185 -0.5676 32956TIP3 H155442 9.302 0.430 2.296 -0.5912 0.4179 -0.5994 32956TIP3 H255443 9.351 0.454 2.155 -1.2969 1.4666 -0.6704 32957TIP3 OH255444 9.054 11.301 3.955 -0.1466 -0.2348 0.4975 32957TIP3 H155445 9.120 11.328 3.892 -0.7903 0.4034 0.0920 32957TIP3 H255446 9.022 11.217 3.921 -2.0331 1.1040 -1.2629 32958TIP3 OH255447 6.824 6.628 9.852 0.2507 -0.5038 -0.8963 32958TIP3 H155448 6.853 6.650 9.763 2.0914 -0.4790 -0.3310 32958TIP3 H255449 6.824 6.532 9.854 1.8220 -0.5173 -0.4641 32959TIP3 OH255450 7.949 4.595 0.247 0.0318 0.3678 -0.4853 32959TIP3 H155451 7.880 4.580 0.311 -0.6561 0.1103 -1.2786 32959TIP3 H255452 7.903 4.615 0.165 0.8788 -0.3110 -1.1536 32960TIP3 OH255453 2.683 11.631 10.451 0.1940 0.3325 0.5615 32960TIP3 H155454 2.625 11.619 10.376 2.3121 0.0901 -1.1201 32960TIP3 H255455 2.709 11.542 10.475 1.7166 0.5371 -0.2513 32961TIP3 OH255456 4.671 8.344 10.023 -0.6495 0.1828 0.8461 32961TIP3 H155457 4.636 8.314 10.107 -1.2680 -0.4078 0.3943 32961TIP3 H255458 4.627 8.428 10.009 0.5087 0.9669 1.7555 32962TIP3 OH255459 10.331 0.626 4.505 0.0207 0.1844 0.0782 32962TIP3 H155460 10.272 0.601 4.434 0.2476 -0.6296 0.1635 32962TIP3 H255461 10.280 0.688 4.557 -1.3340 -1.5887 0.9781 32963TIP3 OH255462 0.100 4.104 12.207 0.2548 0.3141 -0.6524 32963TIP3 H155463 0.112 4.027 12.152 1.7640 0.4543 -0.5783 32963TIP3 H255464 0.188 4.126 12.238 -0.1931 1.7929 -0.2928 32964TIP3 OH255465 11.702 4.576 2.876 0.0812 -0.2469 -0.1404 32964TIP3 H155466 11.643 4.502 2.891 2.1370 -1.6013 2.0963 32964TIP3 H255467 11.778 4.538 2.832 1.2394 0.4131 1.1917 32965TIP3 OH255468 11.014 4.009 1.311 0.2853 -0.6333 0.3357 32965TIP3 H155469 10.938 3.984 1.259 0.5648 -1.9526 0.5459 32965TIP3 H255470 10.978 4.048 1.390 -0.1528 -0.1747 -0.0842 32966TIP3 OH255471 10.635 6.731 1.934 -0.9734 0.1225 -0.0792 32966TIP3 H155472 10.623 6.743 2.028 0.9085 0.7861 0.1251 32966TIP3 H255473 10.726 6.756 1.918 -1.2895 0.1642 -2.1082 32967TIP3 OH255474 11.186 11.349 3.464 -0.0428 0.2055 0.4415 32967TIP3 H155475 11.156 11.400 3.539 -2.4241 0.6489 -0.7084 32967TIP3 H255476 11.170 11.405 3.388 3.1533 0.1446 -0.4293 32968TIP3 OH255477 7.576 1.630 1.848 -0.1123 0.4071 -0.6504 32968TIP3 H155478 7.565 1.552 1.794 0.5848 0.4411 -0.8621 32968TIP3 H255479 7.533 1.609 1.931 1.4047 -0.8162 -0.1254 32969TIP3 OH255480 6.977 6.592 3.925 0.3436 -0.3379 0.2641 32969TIP3 H155481 6.960 6.681 3.957 3.0808 0.5208 -0.3503 32969TIP3 H255482 7.054 6.564 3.974 0.0281 -2.0519 -0.1697 32970TIP3 OH255483 3.448 3.857 11.926 -0.0812 -0.2441 -0.0396 32970TIP3 H155484 3.523 3.815 11.885 0.9543 1.0462 0.4572 32970TIP3 H255485 3.377 3.845 11.864 0.6501 -1.0466 -0.7550 32971TIP3 OH255486 3.275 11.469 3.524 0.1525 0.4400 -0.2471 32971TIP3 H155487 3.348 11.409 3.536 -0.1993 0.0363 -0.0867 32971TIP3 H255488 3.205 11.414 3.488 -1.1753 0.0602 2.6355 32972TIP3 OH255489 5.570 4.334 1.603 0.1113 -0.5396 0.0683 32972TIP3 H155490 5.626 4.396 1.649 1.8190 -2.5280 0.8265 32972TIP3 H255491 5.483 4.350 1.640 0.4325 1.4737 0.0961 32973TIP3 OH255492 1.394 3.582 10.980 -0.0045 -0.2744 -0.2683 32973TIP3 H155493 1.473 3.537 11.010 -1.4643 -2.5790 0.3171 32973TIP3 H255494 1.382 3.653 11.044 1.1360 -0.3763 0.0830 32974TIP3 OH255495 8.124 8.593 10.749 0.5412 0.2335 0.1490 32974TIP3 H155496 8.200 8.536 10.760 0.9089 0.3880 -1.3780 32974TIP3 H255497 8.100 8.582 10.657 -1.1965 0.3111 0.5695 32975TIP3 OH255498 8.535 6.259 4.170 0.7260 0.3266 -0.0969 32975TIP3 H155499 8.441 6.257 4.191 0.8601 2.2135 0.9184 32975TIP3 H255500 8.558 6.167 4.156 -0.6208 -0.5679 2.7328 32976TIP3 OH255501 0.632 10.699 2.200 -0.2325 -0.1059 -0.4224 32976TIP3 H155502 0.620 10.744 2.284 2.2931 0.6884 -0.4147 32976TIP3 H255503 0.655 10.610 2.224 -1.5522 -0.4452 -0.3526 32977TIP3 OH255504 4.548 8.245 11.902 0.0058 0.1263 0.0186 32977TIP3 H155505 4.571 8.299 11.826 -1.1365 0.2118 -0.2812 32977TIP3 H255506 4.465 8.203 11.878 0.1763 -0.6844 0.7993 32978TIP3 OH255507 11.117 6.891 9.137 0.6019 0.2343 -0.2635 32978TIP3 H155508 11.141 6.798 9.137 0.1500 0.1155 -0.2388 32978TIP3 H255509 11.023 6.891 9.119 0.6362 0.6971 -0.4340 32979TIP3 OH255510 9.380 6.143 0.955 0.0938 -0.6485 -0.0046 32979TIP3 H155511 9.382 6.238 0.947 1.0861 -0.6197 0.4768 32979TIP3 H255512 9.376 6.126 1.049 0.8871 -1.0764 -0.0345 32980TIP3 OH255513 11.696 3.094 11.216 0.9583 0.1582 -0.1293 32980TIP3 H155514 11.685 3.017 11.271 1.0277 1.3557 1.6256 32980TIP3 H255515 11.738 3.159 11.272 -1.4811 2.3963 -0.6868 32981TIP3 OH255516 5.126 9.849 11.429 0.0494 -0.0052 -0.0136 32981TIP3 H155517 5.072 9.831 11.352 -1.7095 1.3100 0.8598 32981TIP3 H255518 5.193 9.910 11.397 0.5335 -0.9516 -0.8951 32982TIP3 OH255519 10.643 6.434 1.246 -0.0278 -0.5710 -0.3844 32982TIP3 H155520 10.702 6.362 1.267 -0.4146 -0.6409 0.5272 32982TIP3 H255521 10.675 6.507 1.300 -0.1344 -0.3014 -0.6837 32983TIP3 OH255522 8.346 6.813 12.312 -0.0717 0.7087 -0.1752 32983TIP3 H155523 8.260 6.819 12.354 -0.3972 -0.4513 -0.6388 32983TIP3 H255524 8.407 6.800 12.385 -0.6252 -1.2209 -0.0059 32984TIP3 OH255525 1.103 9.891 1.237 0.4837 0.0616 -0.0072 32984TIP3 H155526 1.125 9.859 1.325 1.2354 0.1725 -0.1462 32984TIP3 H255527 1.186 9.922 1.201 -0.1051 1.5049 -0.1646 32985TIP3 OH255528 6.783 9.722 9.531 -0.2910 -0.4584 -1.3400 32985TIP3 H155529 6.701 9.679 9.558 -0.5261 0.3139 -0.7741 32985TIP3 H255530 6.817 9.667 9.461 -0.5722 -1.5706 -0.6270 32986TIP3 OH255531 10.219 11.842 3.816 0.1355 -0.3916 -0.0295 32986TIP3 H155532 10.210 11.936 3.832 -0.5683 -0.5200 0.3301 32986TIP3 H255533 10.169 11.827 3.735 0.6117 -0.3870 -0.3303 32987TIP3 OH255534 9.629 1.244 9.053 0.0737 -0.0519 0.7020 32987TIP3 H155535 9.608 1.304 8.981 0.5933 0.4003 0.9298 32987TIP3 H255536 9.558 1.257 9.116 -0.1546 -0.1436 0.4693 32988TIP3 OH255537 11.772 5.923 12.457 0.4578 0.8651 0.2165 32988TIP3 H155538 11.772 5.833 12.423 -0.7967 0.4701 1.1969 32988TIP3 H255539 11.714 5.971 12.397 0.3753 0.7939 0.2386 32989TIP3 OH255540 2.875 3.222 2.666 0.4099 0.0551 0.0867 32989TIP3 H155541 2.898 3.212 2.573 0.0387 -0.0151 -0.0008 32989TIP3 H255542 2.875 3.132 2.700 2.6236 0.2189 0.6813 32990TIP3 OH255543 6.908 5.212 2.385 -0.3045 0.0761 0.3572 32990TIP3 H155544 6.846 5.207 2.312 0.8313 -2.2409 -0.5701 32990TIP3 H255545 6.941 5.122 2.394 1.5257 0.8499 2.0124 32991TIP3 OH255546 2.807 4.196 12.571 -0.2345 -0.2227 -0.1418 32991TIP3 H155547 2.873 4.227 12.509 -0.4338 -0.2972 -0.3952 32991TIP3 H255548 2.848 4.205 12.657 -0.4045 1.0797 -0.1697 32992TIP3 OH255549 2.464 3.720 2.644 0.3195 0.1178 0.1818 32992TIP3 H155550 2.452 3.804 2.600 -0.9110 -0.7860 -1.3175 32992TIP3 H255551 2.414 3.658 2.591 1.8554 -1.7233 0.7667 32993TIP3 OH255552 4.000 3.108 3.334 0.4207 -0.2186 -0.4536 32993TIP3 H155553 3.911 3.141 3.321 0.9605 0.5881 -2.4429 32993TIP3 H255554 3.991 3.012 3.332 -0.5574 -0.1747 0.7634 32994TIP3 OH255555 1.685 3.442 12.066 -0.8933 -0.0726 -0.4501 32994TIP3 H155556 1.717 3.414 11.980 0.5366 1.0884 -0.3498 32994TIP3 H255557 1.756 3.497 12.100 -1.6555 -0.0957 1.2576 32995TIP3 OH255558 2.265 5.549 11.068 -0.2160 0.5187 0.2056 32995TIP3 H155559 2.337 5.488 11.050 -0.9652 -1.5437 3.2531 32995TIP3 H255560 2.300 5.607 11.136 -0.7568 0.8355 0.2167 32996TIP3 OH255561 3.968 4.134 1.690 0.2649 -0.3588 0.3888 32996TIP3 H155562 4.020 4.132 1.610 -2.6939 0.5551 -1.6920 32996TIP3 H255563 4.004 4.207 1.740 2.1155 -0.9031 -0.0619 32997TIP3 OH255564 6.742 4.309 12.947 -0.1273 -0.5125 0.5769 32997TIP3 H155565 6.831 4.299 12.980 -0.7018 -1.5467 1.9314 32997TIP3 H255566 6.691 4.338 13.023 -1.3827 -2.3597 0.5128 32998TIP3 OH255567 11.769 6.684 12.181 -0.2064 0.5564 -0.1245 32998TIP3 H155568 11.685 6.687 12.135 -0.5762 0.5676 0.5442 32998TIP3 H255569 11.819 6.617 12.135 -2.3021 -3.0247 2.3198 32999TIP3 OH255570 8.650 4.203 11.738 0.1335 0.1949 -0.1460 32999TIP3 H155571 8.587 4.198 11.667 -1.5693 0.4732 1.2760 32999TIP3 H255572 8.623 4.281 11.788 0.9088 -0.3241 1.1298 33000TIP3 OH255573 4.143 0.482 4.062 0.6260 -0.2828 -0.6607 33000TIP3 H155574 4.064 0.442 4.098 0.7351 -0.2801 -0.4134 33000TIP3 H255575 4.149 0.448 3.973 -1.0686 1.7072 -1.6104 33001TIP3 OH255576 7.668 11.395 3.462 0.3844 0.0186 -0.1005 33001TIP3 H155577 7.644 11.393 3.369 1.7976 -0.3399 -0.4757 33001TIP3 H255578 7.593 11.354 3.506 0.1683 -0.8350 -1.1996 33002TIP3 OH255579 7.807 4.109 10.442 -0.3153 -0.5967 0.5257 33002TIP3 H155580 7.787 4.202 10.448 -0.8201 -0.6587 -0.1419 33002TIP3 H255581 7.818 4.092 10.349 -0.4635 -1.2527 0.6209 33003TIP3 OH255582 10.877 4.216 1.824 0.2427 -0.1317 -0.0958 33003TIP3 H155583 10.794 4.190 1.864 -0.9115 -0.4593 -2.4984 33003TIP3 H255584 10.928 4.136 1.820 -0.5027 -0.5731 -1.1792 33004TIP3 OH255585 0.222 7.460 2.414 -0.3430 0.0398 0.1935 33004TIP3 H155586 0.305 7.506 2.403 -0.7265 0.8214 0.4508 33004TIP3 H255587 0.158 7.530 2.429 -1.1199 -0.5194 -0.4298 33005TIP3 OH255588 10.998 10.462 1.341 0.1129 0.2009 -0.0396 33005TIP3 H155589 11.071 10.406 1.366 -0.4601 -0.8362 -0.6003 33005TIP3 H255590 10.999 10.460 1.245 0.0443 1.1151 -0.0637 33006TIP3 OH255591 1.877 6.929 12.581 0.0768 -0.1811 -0.1536 33006TIP3 H155592 1.827 6.857 12.543 0.3979 0.3620 -1.6798 33006TIP3 H255593 1.810 6.989 12.614 -0.1979 -1.5664 2.0360 33007TIP3 OH255594 4.745 -0.001 12.882 0.1127 -0.0934 -0.5316 33007TIP3 H155595 4.712 0.087 12.866 0.2909 0.0226 -0.2712 33007TIP3 H255596 4.801 -0.020 12.806 0.8427 0.3995 -0.1236 33008TIP3 OH255597 6.497 0.973 12.352 0.1746 0.1443 0.3922 33008TIP3 H155598 6.466 0.995 12.440 -0.8282 -0.1372 0.1278 33008TIP3 H255599 6.552 1.047 12.327 2.4544 -0.8548 2.1724 33009TIP3 OH255600 7.739 6.437 12.260 -0.3773 0.5071 -0.3536 33009TIP3 H155601 7.824 6.403 12.234 0.8070 4.1607 -2.0229 33009TIP3 H255602 7.754 6.475 12.347 -0.7460 -0.1959 0.0221 33010TIP3 OH255603 8.173 3.741 10.399 0.1219 0.8018 -0.2284 33010TIP3 H155604 8.235 3.814 10.397 -0.7211 1.5722 0.6895 33010TIP3 H255605 8.102 3.771 10.456 -1.1573 0.0007 -1.3164 33011TIP3 OH255606 10.739 6.181 10.531 -0.1533 -0.6358 -0.5802 33011TIP3 H155607 10.712 6.115 10.594 -0.6507 -1.0110 -1.1659 33011TIP3 H255608 10.724 6.139 10.446 0.3490 -0.0828 -0.9469 33012TIP3 OH255609 10.188 9.998 4.435 -0.0774 0.0398 -0.1487 33012TIP3 H155610 10.128 10.038 4.498 0.8406 1.7100 -0.2842 33012TIP3 H255611 10.183 9.904 4.454 -1.9264 0.2216 0.5273 33013TIP3 OH255612 9.389 7.670 3.667 0.3490 0.1707 0.0171 33013TIP3 H155613 9.357 7.586 3.634 -2.1172 0.3795 1.6125 33013TIP3 H255614 9.445 7.703 3.597 0.3989 -2.2108 -1.1833 33014TIP3 OH255615 4.566 10.228 11.997 0.4629 -0.2815 -0.1818 33014TIP3 H155616 4.561 10.151 11.941 2.9286 -0.4786 -0.2357 33014TIP3 H255617 4.557 10.193 12.086 2.0470 -0.7477 -0.1766 33015TIP3 OH255618 10.788 6.187 0.943 -0.2967 0.4379 -0.2082 33015TIP3 H155619 10.821 6.144 1.022 -0.6028 0.5585 -0.0123 33015TIP3 H255620 10.697 6.156 0.935 -0.0411 -0.1503 -0.9278 33016TIP3 OH255621 9.671 3.875 1.919 0.0900 0.3534 0.0377 33016TIP3 H155622 9.629 3.850 1.836 1.1762 -3.9902 0.5635 33016TIP3 H255623 9.743 3.932 1.893 0.3797 -0.8553 -2.0431 33017TIP3 OH255624 10.910 7.295 2.782 0.9103 0.1454 -0.4141 33017TIP3 H155625 10.896 7.339 2.697 -0.9413 -0.7675 -0.6351 33017TIP3 H255626 10.871 7.355 2.846 1.9881 0.6655 -0.2219 33018TIP3 OH255627 0.498 5.171 9.716 0.0388 0.1181 0.1009 33018TIP3 H155628 0.581 5.214 9.737 -0.8410 1.9270 0.0026 33018TIP3 H255629 0.435 5.209 9.776 -1.0097 -0.1984 -0.7690 33019TIP3 OH255630 0.299 10.849 2.124 0.1226 -0.1610 0.3265 33019TIP3 H155631 0.374 10.880 2.073 -1.3098 1.3288 -0.9994 33019TIP3 H255632 0.328 10.853 2.215 0.7583 3.2508 0.0964 33020TIP3 OH255633 3.544 11.727 9.902 -0.2038 -0.7644 0.6600 33020TIP3 H155634 3.510 11.673 9.830 0.7728 0.2695 -0.6278 33020TIP3 H255635 3.493 11.699 9.978 -1.7666 -1.4220 -0.5478 33021TIP3 OH255636 3.073 8.706 9.793 -0.7636 0.3957 -0.4072 33021TIP3 H155637 3.001 8.664 9.841 0.2306 0.3699 1.1525 33021TIP3 H255638 3.132 8.634 9.772 -0.1567 0.6835 0.2623 33022TIP3 OH255639 3.191 10.352 0.091 0.1143 0.0642 -0.0752 33022TIP3 H155640 3.161 10.282 0.150 2.0518 -0.6041 0.1818 33022TIP3 H255641 3.141 10.339 0.011 -0.8109 -0.5232 0.5801 33023TIP3 OH255642 5.775 1.032 10.011 -0.1113 0.2187 0.3170 33023TIP3 H155643 5.729 1.051 9.929 -0.3013 -1.9091 -0.1335 33023TIP3 H255644 5.751 1.104 10.069 1.9262 3.1252 -2.1544 33024TIP3 OH255645 1.820 0.221 2.201 0.2548 0.1632 -0.6347 33024TIP3 H155646 1.772 0.256 2.276 -0.7402 0.5539 -1.4306 33024TIP3 H255647 1.894 0.174 2.240 -0.0906 0.5816 0.5741 33025TIP3 OH255648 3.795 5.969 3.238 -0.0428 -0.1504 -0.3276 33025TIP3 H155649 3.864 5.906 3.260 -0.1417 0.2067 1.1266 33025TIP3 H255650 3.825 6.051 3.277 -1.6107 -0.1543 0.9871 33026TIP3 OH255651 2.942 2.871 1.729 0.3254 -0.2221 -0.4317 33026TIP3 H155652 2.894 2.791 1.707 -1.2402 0.6363 -0.2966 33026TIP3 H255653 2.976 2.855 1.817 -1.2988 -0.2114 0.2469 33027TIP3 OH255654 1.341 9.265 0.059 0.2189 0.4472 0.0573 33027TIP3 H155655 1.331 9.328 -0.013 -1.6866 0.6108 0.4186 33027TIP3 H255656 1.300 9.185 0.026 2.0295 -0.4391 -0.1383 33028TIP3 OH255657 0.849 4.338 11.576 0.5427 -0.0086 -0.6504 33028TIP3 H155658 0.799 4.338 11.494 -0.2508 -0.3244 -0.1748 33028TIP3 H255659 0.893 4.253 11.577 1.4926 0.4564 -1.2956 33029TIP3 OH255660 9.046 9.864 4.350 0.1204 -0.0389 0.3255 33029TIP3 H155661 9.038 9.770 4.333 -0.9792 -0.2103 1.6077 33029TIP3 H255662 9.134 9.875 4.387 1.0356 -0.2274 -1.7103 33030TIP3 OH255663 3.021 6.259 12.492 0.6754 0.4195 0.2940 33030TIP3 H155664 2.991 6.276 12.403 2.3072 3.6574 0.2206 33030TIP3 H255665 2.947 6.284 12.547 -1.1322 -3.5579 -0.0204 33031TIP3 OH255666 11.490 0.478 12.610 -0.4271 0.0189 0.4158 33031TIP3 H155667 11.554 0.458 12.679 0.7860 -1.7519 -1.0969 33031TIP3 H255668 11.422 0.412 12.621 0.4680 -1.1686 -0.8553 33032TIP3 OH255669 7.485 3.875 3.841 -0.3889 0.1079 -0.0335 33032TIP3 H155670 7.547 3.887 3.769 -1.8088 1.4262 -1.0960 33032TIP3 H255671 7.436 3.796 3.818 -1.1797 0.8044 -0.8194 33033TIP3 OH255672 11.306 6.104 8.551 0.9643 0.1109 1.0032 33033TIP3 H155673 11.382 6.058 8.514 0.7449 1.2241 -1.0098 33033TIP3 H255674 11.343 6.183 8.590 0.7801 1.8687 -2.0372 33034TIP3 OH255675 1.083 4.410 4.488 -0.1927 0.5174 0.1277 33034TIP3 H155676 1.149 4.406 4.419 0.7231 -0.0792 1.0234 33034TIP3 H255677 1.023 4.338 4.468 0.9821 -0.7034 0.8384 33035TIP3 OH255678 1.291 10.236 10.243 0.0304 0.2834 -0.0168 33035TIP3 H155679 1.337 10.248 10.159 -0.0213 -0.1361 -0.1066 33035TIP3 H255680 1.313 10.147 10.270 0.2799 0.5130 0.5639 33036TIP3 OH255681 8.281 10.469 4.381 0.0989 -0.1473 -0.0231 33036TIP3 H155682 8.190 10.446 4.365 -0.8439 2.7510 0.5054 33036TIP3 H255683 8.300 10.435 4.469 -0.3841 -0.9460 -0.2192 33037TIP3 OH255684 11.525 -0.013 9.681 0.2276 0.3067 0.3831 33037TIP3 H155685 11.601 -0.037 9.628 0.6136 0.3750 0.9005 33037TIP3 H255686 11.500 0.074 9.650 0.8677 0.6316 0.7627 33038TIP3 OH255687 10.119 11.496 3.546 0.4323 0.5037 -0.2276 33038TIP3 H155688 10.053 11.429 3.526 2.6400 -1.7267 -0.4687 33038TIP3 H255689 10.194 11.473 3.492 0.7661 4.2643 -1.6221 33039TIP3 OH255690 3.672 5.683 0.245 -0.2144 -0.1569 0.1676 33039TIP3 H155691 3.744 5.673 0.182 -0.9968 -1.3936 -0.5712 33039TIP3 H255692 3.703 5.750 0.306 1.1748 0.0144 -0.6755 33040TIP3 OH255693 4.275 2.969 1.094 -0.3122 -0.1223 0.3085 33040TIP3 H155694 4.187 3.005 1.082 0.7583 2.1026 -1.8254 33040TIP3 H255695 4.285 2.908 1.021 -0.6799 -1.8342 1.6277 33041TIP3 OH255696 0.736 1.769 12.771 -0.0675 -0.2341 0.5115 33041TIP3 H155697 0.746 1.861 12.749 -1.1395 -0.2341 -0.0897 33041TIP3 H255698 0.819 1.729 12.744 0.1398 0.4404 0.1101 33042TIP3 OH255699 0.675 0.833 8.772 -0.1986 0.5824 -0.2297 33042TIP3 H155700 0.658 0.843 8.866 -0.8332 0.3430 -0.3153 33042TIP3 H255701 0.757 0.782 8.768 -2.3501 -3.3222 0.2682 33043TIP3 OH255702 7.193 3.089 0.176 0.6724 0.1631 0.2986 33043TIP3 H155703 7.203 2.994 0.169 0.5796 0.1247 0.6680 33043TIP3 H255704 7.161 3.116 0.090 -0.5169 -0.3047 0.5711 33044TIP3 OH255705 7.132 7.912 1.797 0.0626 0.2233 0.1147 33044TIP3 H155706 7.072 7.980 1.767 -0.5004 -1.1283 -2.0873 33044TIP3 H255707 7.080 7.860 1.859 -2.1295 -2.3536 -3.4964 33045TIP3 OH255708 7.999 6.695 11.923 -1.0757 -0.2119 0.4059 33045TIP3 H155709 7.952 6.772 11.891 0.7216 1.2382 1.1139 33045TIP3 H255710 8.070 6.730 11.976 1.1080 -2.2527 -0.9862 33046TIP3 OH255711 7.102 6.313 2.400 0.4948 -0.3804 0.4495 33046TIP3 H155712 7.190 6.310 2.363 0.8998 0.6962 1.2714 33046TIP3 H255713 7.101 6.241 2.463 0.8453 -0.2985 0.5531 33047TIP3 OH255714 0.700 0.860 10.091 0.4199 0.8608 0.5130 33047TIP3 H155715 0.682 0.808 10.170 -0.1705 -0.5058 -0.4757 33047TIP3 H255716 0.614 0.878 10.054 0.7030 1.3285 0.0648 33048TIP3 OH255717 0.120 4.240 0.278 0.8098 -0.1501 -0.5211 33048TIP3 H155718 0.151 4.254 0.368 0.8734 0.6428 -0.6641 33048TIP3 H255719 0.157 4.313 0.228 1.2525 -0.9006 -1.3129 33049TIP3 OH255720 10.427 9.928 12.687 0.0388 0.0078 -0.5138 33049TIP3 H155721 10.484 9.987 12.737 0.8345 -0.1963 -1.1628 33049TIP3 H255722 10.466 9.842 12.698 0.1891 -0.0510 -1.4385 33050TIP3 OH255723 9.401 0.488 11.969 0.0571 -0.2707 0.0239 33050TIP3 H155724 9.340 0.556 11.940 -1.9506 -2.0199 -0.0789 33050TIP3 H255725 9.409 0.502 12.064 -2.2038 -1.2231 0.4197 33051TIP3 OH255726 2.474 3.542 4.624 -0.1870 -0.2635 -0.1012 33051TIP3 H155727 2.404 3.481 4.645 0.8438 -0.8732 1.7917 33051TIP3 H255728 2.456 3.619 4.678 1.5339 -1.1454 1.8696 33052TIP3 OH255729 8.983 2.532 3.009 -0.6486 0.1920 -0.0276 33052TIP3 H155730 9.068 2.575 3.022 -1.0850 1.0343 0.1425 33052TIP3 H255731 8.922 2.585 3.060 -1.6320 0.8752 -1.8166 33053TIP3 OH255732 11.746 2.917 10.703 0.1402 -0.4404 -0.1207 33053TIP3 H155733 11.694 2.837 10.710 1.7005 -1.5143 -0.1230 33053TIP3 H255734 11.683 2.986 10.686 -1.2425 -1.7080 -0.3243 33054TIP3 OH255735 0.629 11.208 12.301 -0.1364 0.1147 0.1625 33054TIP3 H155736 0.678 11.273 12.351 1.8866 -1.2653 0.1065 33054TIP3 H255737 0.654 11.224 12.210 0.2362 -0.6232 0.1317 33055TIP3 OH255738 5.794 9.237 2.832 -0.0134 -0.7546 0.7819 33055TIP3 H155739 5.788 9.332 2.829 3.8284 -0.3497 -2.4079 33055TIP3 H255740 5.720 9.206 2.779 -1.4891 0.2771 2.1178 33056TIP3 OH255741 3.994 1.377 9.428 -0.4518 -0.4410 -0.0990 33056TIP3 H155742 4.072 1.420 9.460 0.7163 -2.6407 0.1923 33056TIP3 H255743 4.013 1.357 9.336 -0.6107 -1.0835 -0.0003 33057TIP3 OH255744 8.804 4.144 12.091 0.2890 -0.2073 -0.3658 33057TIP3 H155745 8.830 4.054 12.115 1.9466 0.3887 0.2590 33057TIP3 H255746 8.876 4.175 12.036 -0.6061 0.5156 -1.1406 33058TIP3 OH255747 11.711 10.488 12.771 0.5996 -0.5312 -0.3926 33058TIP3 H155748 11.801 10.462 12.751 -0.1909 -3.2946 -0.7523 33058TIP3 H255749 11.656 10.426 12.722 -1.5227 0.8905 0.0244 33059TIP3 OH255750 6.247 8.507 8.774 0.2532 -0.7682 0.2565 33059TIP3 H155751 6.189 8.470 8.707 -0.6973 -0.7486 1.0296 33059TIP3 H255752 6.202 8.586 8.803 0.3817 -1.0501 1.2634 33060TIP3 OH255753 2.277 0.869 4.072 0.2650 0.0658 0.0013 33060TIP3 H155754 2.301 0.852 4.164 1.2651 -0.9608 -0.4181 33060TIP3 H255755 2.303 0.789 4.026 -2.9779 -0.7391 -0.7394 33061TIP3 OH255756 3.967 3.709 11.793 0.4299 -0.5063 0.0602 33061TIP3 H155757 3.913 3.762 11.851 1.1075 -0.3653 0.5698 33061TIP3 H255758 4.024 3.772 11.749 1.5221 -0.8352 0.9714 33062TIP3 OH255759 6.355 0.792 3.518 0.2565 0.2495 0.2300 33062TIP3 H155760 6.286 0.737 3.555 -1.1400 0.9954 -1.1909 33062TIP3 H255761 6.435 0.740 3.530 -0.8659 -1.6833 -0.2346 33063TIP3 OH255762 0.982 8.448 9.326 -0.3812 0.3462 0.0404 33063TIP3 H155763 0.888 8.444 9.310 -0.4320 0.2950 0.3571 33063TIP3 H255764 1.001 8.542 9.331 -0.5031 0.3468 0.5002 33064TIP3 OH255765 7.544 11.088 12.768 -0.0933 -0.0808 -0.1411 33064TIP3 H155766 7.450 11.100 12.760 -0.8834 -2.8401 2.7935 33064TIP3 H255767 7.579 11.176 12.784 -2.7295 0.6323 2.5311 33065TIP3 OH255768 5.456 0.514 3.077 0.0894 -0.8557 -0.4717 33065TIP3 H155769 5.368 0.476 3.083 -0.7581 1.1081 0.1765 33065TIP3 H255770 5.457 0.557 2.991 0.1613 -0.2409 -0.1608 33066TIP3 OH255771 3.287 1.657 2.625 -0.2397 0.4436 -0.1386 33066TIP3 H155772 3.287 1.602 2.703 -1.4274 -0.9801 -1.0622 33066TIP3 H255773 3.282 1.594 2.552 0.6647 1.7259 -1.3511 33067TIP3 OH255774 5.733 4.753 11.390 0.5193 0.0327 -0.3156 33067TIP3 H155775 5.787 4.674 11.396 1.1716 0.4709 -0.3028 33067TIP3 H255776 5.683 4.754 11.471 1.1953 0.1197 0.1103 33068TIP3 OH255777 6.025 1.775 1.807 -0.0518 0.6756 -0.1166 33068TIP3 H155778 5.994 1.852 1.856 1.2035 0.7930 0.5353 33068TIP3 H255779 6.032 1.805 1.717 -1.3904 0.7646 -0.2092 33069TIP3 OH255780 6.778 2.366 10.011 0.2642 -0.0664 0.1888 33069TIP3 H155781 6.748 2.403 9.928 0.3250 0.1563 0.2652 33069TIP3 H255782 6.832 2.435 10.050 -0.0406 -0.0414 0.5728 33070TIP3 OH255783 10.977 3.141 10.816 0.0576 -0.0893 -0.5214 33070TIP3 H155784 10.918 3.081 10.772 -1.2389 -0.9610 2.1958 33070TIP3 H255785 10.920 3.202 10.863 1.3015 0.0856 0.8619 33071TIP3 OH255786 6.537 10.428 2.920 -0.1291 -0.0844 0.0796 33071TIP3 H155787 6.619 10.478 2.917 0.0660 -0.2419 1.9947 33071TIP3 H255788 6.565 10.336 2.914 -0.0360 -0.1939 1.6649 33072TIP3 OH255789 4.543 2.352 10.027 -0.3717 -0.0956 -0.1669 33072TIP3 H155790 4.528 2.313 10.113 -0.5187 0.3634 0.0199 33072TIP3 H255791 4.633 2.328 10.006 -0.7762 -1.4054 -0.5212 33073TIP3 OH255792 3.495 7.023 12.236 -0.2692 -0.0863 -0.0258 33073TIP3 H155793 3.572 7.014 12.293 0.5703 1.6552 -0.8002 33073TIP3 H255794 3.443 7.091 12.279 0.3403 1.1974 -1.2443 33074TIP3 OH255795 7.946 2.713 3.354 -0.4690 0.5232 0.1631 33074TIP3 H155796 8.023 2.665 3.323 -0.8303 0.3330 -0.4579 33074TIP3 H255797 7.982 2.790 3.398 0.1769 -0.8984 2.2782 33075TIP3 OH255798 7.307 2.563 12.814 0.0133 0.0095 -0.1600 33075TIP3 H155799 7.269 2.476 12.817 1.3749 -0.7351 -2.2078 33075TIP3 H255800 7.240 2.618 12.773 -0.6123 -0.1979 0.5751 33076TIP3 OH255801 3.725 9.284 3.266 0.0713 0.3437 -0.4310 33076TIP3 H155802 3.710 9.377 3.284 -0.6159 0.5603 -1.9739 33076TIP3 H255803 3.655 9.259 3.206 -1.5105 -1.9512 2.1150 33077TIP3 OH255804 3.425 5.047 2.455 -0.1834 0.1294 0.0091 33077TIP3 H155805 3.354 5.072 2.396 -0.3358 -0.1455 0.0753 33077TIP3 H255806 3.426 5.116 2.523 -0.0723 0.3910 -0.2546 33078TIP3 OH255807 6.340 11.531 0.770 0.5835 -0.4399 0.0881 33078TIP3 H155808 6.347 11.626 0.755 1.4111 -0.4892 0.1175 33078TIP3 H255809 6.351 11.493 0.683 0.0010 -0.5010 0.0399 33079TIP3 OH255810 6.153 4.994 1.309 0.4126 0.1346 -0.1050 33079TIP3 H155811 6.147 5.084 1.342 -2.7760 -0.5757 1.7374 33079TIP3 H255812 6.218 4.952 1.365 0.2375 0.7530 0.5810 33080TIP3 OH255813 10.689 7.157 12.259 -0.0877 -0.0979 0.1085 33080TIP3 H155814 10.785 7.160 12.254 0.0904 -1.4930 1.7617 33080TIP3 H255815 10.669 7.173 12.351 -1.6213 2.1715 -0.5217 33081TIP3 OH255816 11.549 5.011 9.853 0.1659 0.8882 0.3570 33081TIP3 H155817 11.539 4.945 9.785 -0.2059 -0.9695 2.1159 33081TIP3 H255818 11.617 4.976 9.911 -2.8713 -0.2032 3.6746 33082TIP3 OH255819 10.172 5.748 12.041 0.0997 0.0716 -0.2967 33082TIP3 H155820 10.224 5.672 12.065 -0.6672 -0.0443 1.0550 33082TIP3 H255821 10.081 5.716 12.039 -0.0704 0.5657 -1.3708 33083TIP3 OH255822 0.928 0.643 8.465 0.0167 0.4266 0.7449 33083TIP3 H155823 1.018 0.615 8.446 0.2323 0.2301 1.9455 33083TIP3 H255824 0.892 0.669 8.380 0.8478 -0.5114 0.0883 33084TIP3 OH255825 5.851 11.359 10.945 0.3045 0.0458 0.3704 33084TIP3 H155826 5.942 11.373 10.921 0.0364 -1.9069 -2.0648 33084TIP3 H255827 5.832 11.430 11.008 2.7858 1.9011 -0.8055 33085TIP3 OH255828 8.895 4.542 3.890 0.0838 0.0521 0.2870 33085TIP3 H155829 8.947 4.473 3.850 1.6528 0.5136 1.4108 33085TIP3 H255830 8.836 4.572 3.821 0.1509 -1.6203 -0.5441 33086TIP3 OH255831 6.616 3.103 4.817 -0.2459 -0.2918 -0.0192 33086TIP3 H155832 6.631 3.009 4.813 0.0954 -0.1988 -2.7190 33086TIP3 H255833 6.703 3.142 4.824 -0.1461 -0.1331 -1.8070 33087TIP3 OH255834 2.947 3.235 9.266 0.7126 0.8608 0.4796 33087TIP3 H155835 2.985 3.190 9.342 0.5044 -0.4696 -0.1867 33087TIP3 H255836 2.897 3.307 9.305 -1.6095 -1.3357 1.8518 33088TIP3 OH255837 4.346 6.301 9.662 0.0189 0.1478 0.0514 33088TIP3 H155838 4.343 6.393 9.690 -3.2531 0.0118 0.5224 33088TIP3 H255839 4.421 6.297 9.603 1.2190 2.7351 1.2089 33089TIP3 OH255840 0.130 7.012 11.182 0.4260 0.4334 0.8877 33089TIP3 H155841 0.112 7.029 11.275 -1.2017 1.8491 0.3524 33089TIP3 H255842 0.120 7.097 11.139 0.1966 -0.3706 -0.7239 33090TIP3 OH255843 3.653 8.362 8.503 0.2822 0.1977 -0.8256 33090TIP3 H155844 3.630 8.394 8.590 0.2611 -2.1525 0.1248 33090TIP3 H255845 3.737 8.317 8.516 -0.3717 -1.3436 -1.6866 33091TIP3 OH255846 0.399 10.664 4.668 -0.7118 -0.7797 0.0687 33091TIP3 H155847 0.345 10.672 4.589 0.7504 0.2323 -0.8779 33091TIP3 H255848 0.458 10.592 4.650 2.2302 1.7857 -1.5054 33092TIP3 OH255849 5.284 2.331 9.645 -0.0531 0.2872 -0.4680 33092TIP3 H155850 5.216 2.276 9.684 1.1191 -0.5001 0.5789 33092TIP3 H255851 5.327 2.274 9.581 0.2291 0.4578 -0.4300 33093TIP3 OH255852 0.737 3.031 3.202 -0.5753 0.0359 0.1907 33093TIP3 H155853 0.666 3.084 3.166 0.3605 0.6254 -0.8827 33093TIP3 H255854 0.707 3.005 3.288 -0.9325 2.6804 0.9573 33094TIP3 OH255855 0.094 7.507 8.438 -0.3421 0.7090 -0.0586 33094TIP3 H155856 0.003 7.479 8.433 -0.0184 -0.1310 -1.8495 33094TIP3 H255857 0.145 7.428 8.425 0.6798 1.1971 0.7633 33095TIP3 OH255858 6.388 5.952 2.248 0.3013 0.1684 -0.7178 33095TIP3 H155859 6.317 6.016 2.246 -1.2117 -1.3335 1.1971 33095TIP3 H255860 6.387 5.912 2.161 -0.7793 0.6152 -0.9248 33096TIP3 OH255861 4.693 10.573 12.884 -0.5838 -0.6486 -0.3410 33096TIP3 H155862 4.640 10.495 12.901 -0.7269 -0.5931 -0.5350 33096TIP3 H255863 4.707 10.611 12.971 -2.1909 0.2112 -0.4178 33097TIP3 OH255864 6.715 5.715 12.944 -0.4219 -0.2911 0.6632 33097TIP3 H155865 6.710 5.733 12.850 -1.3467 0.3885 0.8185 33097TIP3 H255866 6.791 5.657 12.954 2.6345 3.2385 0.0443 33098TIP3 OH255867 9.406 9.187 9.539 -0.0628 -0.2748 -0.3788 33098TIP3 H155868 9.474 9.169 9.604 0.3323 0.8983 -0.4522 33098TIP3 H255869 9.338 9.234 9.586 1.3850 2.9880 -1.2474 33099TIP3 OH255870 8.471 0.439 1.953 0.2301 0.4939 -0.3175 33099TIP3 H155871 8.549 0.389 1.929 0.9959 1.5282 -0.0576 33099TIP3 H255872 8.482 0.458 2.046 -0.9533 -0.4040 0.0328 33100TIP3 OH255873 10.193 11.380 2.404 -0.3355 0.4487 -0.1523 33100TIP3 H155874 10.271 11.424 2.372 -0.3656 0.5318 -0.1109 33100TIP3 H255875 10.196 11.391 2.499 0.7974 -1.5017 0.0885 33101TIP3 OH255876 2.926 5.085 10.259 0.4345 0.1835 0.5350 33101TIP3 H155877 2.910 5.003 10.214 0.1677 1.2759 -1.4619 33101TIP3 H255878 3.013 5.075 10.298 -0.1134 -1.4747 1.4348 33102TIP3 OH255879 6.671 3.216 1.462 -0.5453 -0.3419 -0.2091 33102TIP3 H155880 6.659 3.240 1.370 -2.4115 -0.6538 -0.0983 33102TIP3 H255881 6.627 3.131 1.470 0.5833 -0.8547 0.7294 33103TIP3 OH255882 10.936 8.128 1.729 0.4428 -0.4919 -0.0816 33103TIP3 H155883 10.885 8.050 1.707 -1.1527 0.6252 -0.5072 33103TIP3 H255884 11.007 8.128 1.665 0.8023 -1.8865 0.2861 33104TIP3 OH255885 7.818 9.624 12.395 0.2014 -0.9327 0.7794 33104TIP3 H155886 7.740 9.584 12.356 0.2993 0.2113 -0.6897 33104TIP3 H255887 7.890 9.568 12.366 0.0498 -1.3405 1.1814 33105TIP3 OH255888 4.197 5.716 3.806 -0.3006 0.1700 -0.3962 33105TIP3 H155889 4.205 5.660 3.729 1.5014 0.2674 -0.3075 33105TIP3 H255890 4.181 5.656 3.879 -1.4692 0.0389 -0.7377 33106TIP3 OH255891 3.063 3.448 10.004 -0.4786 -0.5480 0.2931 33106TIP3 H155892 3.010 3.443 9.924 0.3732 0.6637 -0.3870 33106TIP3 H255893 3.004 3.484 10.070 -0.1916 2.2929 -0.8478 33107TIP3 OH255894 9.108 0.427 10.201 -0.0988 -0.4536 -0.3826 33107TIP3 H155895 9.168 0.436 10.274 0.3121 -0.1148 -0.7583 33107TIP3 H255896 9.061 0.345 10.218 -1.9650 0.9213 1.6852 33108TIP3 OH255897 5.312 3.498 0.100 0.2981 -0.0268 -0.1961 33108TIP3 H155898 5.263 3.456 0.171 0.0186 -1.7661 -1.3633 33108TIP3 H255899 5.360 3.427 0.059 2.8621 1.4428 0.0997 33109TIP3 OH255900 5.676 4.206 8.497 -0.0026 0.4312 0.4254 33109TIP3 H155901 5.620 4.147 8.447 -0.8852 0.3452 1.4658 33109TIP3 H255902 5.709 4.152 8.569 -0.6805 1.1343 1.2876 33110TIP3 OH255903 7.899 6.158 8.305 -0.6032 -0.1878 0.6064 33110TIP3 H155904 7.818 6.157 8.255 -0.3449 0.7227 0.1528 33110TIP3 H255905 7.898 6.242 8.352 -0.6599 -0.8522 1.8377 33111TIP3 OH255906 0.943 5.372 12.000 0.1746 -0.0235 0.0173 33111TIP3 H155907 0.941 5.433 12.074 1.6909 2.2827 -1.7261 33111TIP3 H255908 1.009 5.407 11.941 -1.2964 -1.4709 -2.6983 33112TIP3 OH255909 1.637 4.329 9.916 -0.1085 -0.1152 -0.2090 33112TIP3 H155910 1.644 4.421 9.890 3.3372 -0.4612 -1.0691 33112TIP3 H255911 1.664 4.280 9.837 -3.1602 -2.0463 -0.2468 33113TIP3 OH255912 6.533 0.547 2.892 -0.4185 0.1990 0.0093 33113TIP3 H155913 6.516 0.633 2.853 -0.0290 -1.1519 -3.5708 33113TIP3 H255914 6.463 0.536 2.956 0.4196 3.7220 1.8341 33114TIP3 OH255915 9.844 1.361 10.543 -0.0514 -0.0853 0.0005 33114TIP3 H155916 9.853 1.420 10.468 1.3148 1.1900 1.0863 33114TIP3 H255917 9.922 1.306 10.540 -0.1980 -0.3073 0.2422 33115TIP3 OH255918 1.605 1.686 9.839 0.1236 -0.3525 0.2020 33115TIP3 H155919 1.585 1.631 9.915 0.6182 -0.7554 0.0458 33115TIP3 H255920 1.532 1.748 9.834 -0.9156 -1.5548 -0.1428 33116TIP3 OH255921 2.384 1.096 2.545 -0.1422 0.4758 0.1408 33116TIP3 H155922 2.369 1.122 2.454 0.8865 0.8672 0.0756 33116TIP3 H255923 2.347 1.168 2.596 0.8394 1.0983 -0.0056 33117TIP3 OH255924 4.499 7.880 3.416 -0.2258 -0.1495 -0.0670 33117TIP3 H155925 4.576 7.937 3.415 -0.1234 -0.2864 -0.5229 33117TIP3 H255926 4.425 7.939 3.424 -0.1229 0.0540 -0.5694 33118TIP3 OH255927 3.890 0.804 9.112 0.1274 -0.0719 -0.2309 33118TIP3 H155928 3.887 0.784 9.205 -2.0726 1.3466 0.0660 33118TIP3 H255929 3.813 0.761 9.075 0.4483 0.1800 -1.2304 33119TIP3 OH255930 8.524 5.127 10.771 -0.8333 -0.5924 -0.1340 33119TIP3 H155931 8.479 5.109 10.853 -0.2060 -1.1902 0.0906 33119TIP3 H255932 8.548 5.219 10.776 1.0626 -1.1127 1.3087 33120TIP3 OH255933 6.563 10.111 10.706 -0.1802 0.1035 -0.3731 33120TIP3 H155934 6.575 10.177 10.775 2.9124 0.6196 -1.2625 33120TIP3 H255935 6.575 10.159 10.624 1.0832 -1.3053 -1.0720 33121TIP3 OH255936 0.528 7.264 11.896 -0.2467 -0.1887 0.1267 33121TIP3 H155937 0.603 7.217 11.931 -1.0914 -0.6647 1.4046 33121TIP3 H255938 0.563 7.347 11.864 0.7132 -0.0386 1.4862 33122TIP3 OH255939 5.672 9.333 9.444 0.1947 0.0439 -0.2826 33122TIP3 H155940 5.685 9.419 9.484 -0.0265 -1.0376 2.3533 33122TIP3 H255941 5.605 9.348 9.376 -0.7688 1.7477 0.9456 33123TIP3 OH255942 10.096 6.737 3.786 0.2875 0.2064 -0.4644 33123TIP3 H155943 10.126 6.678 3.855 -0.5088 -0.7588 -0.9115 33123TIP3 H255944 10.045 6.681 3.727 0.9793 0.9993 -1.8725 33124TIP3 OH255945 1.553 11.210 1.330 0.6208 0.7534 -0.7377 33124TIP3 H155946 1.566 11.171 1.244 -1.4788 2.1966 -1.8211 33124TIP3 H255947 1.639 11.246 1.354 1.7362 -1.4579 -1.2316 33125TIP3 OH255948 0.496 11.115 4.911 0.0304 -0.3796 0.4422 33125TIP3 H155949 0.439 11.040 4.927 -0.9538 0.1938 -0.2645 33125TIP3 H255950 0.531 11.100 4.822 -0.3004 0.0726 0.2335 33126TIP3 OH255951 2.563 11.637 1.033 -0.4597 -0.6829 0.3120 33126TIP3 H155952 2.642 11.601 0.992 0.3167 0.6909 0.5411 33126TIP3 H255953 2.491 11.595 0.986 0.4121 -0.3843 -1.3726 33127TIP3 OH255954 2.772 9.409 9.288 0.6184 -0.3764 0.7074 33127TIP3 H155955 2.797 9.319 9.268 -0.2213 -0.1609 -1.5977 33127TIP3 H255956 2.854 9.458 9.293 1.1549 -1.3738 2.9493 33128TIP3 OH255957 10.416 1.214 11.248 -0.0656 -0.3142 0.0812 33128TIP3 H155958 10.452 1.288 11.298 -0.2302 0.0048 -0.2736 33128TIP3 H255959 10.477 1.142 11.266 -0.7069 -0.5220 1.6304 33129TIP3 OH255960 3.097 10.248 11.807 -0.2549 -0.0355 -0.6054 33129TIP3 H155961 3.161 10.178 11.797 -0.8664 -0.6400 -0.4068 33129TIP3 H255962 3.125 10.316 11.745 1.4244 0.3787 0.5339 33130TIP3 OH255963 9.423 8.399 2.834 0.2847 0.0491 -0.5774 33130TIP3 H155964 9.418 8.383 2.739 1.2867 -0.6268 -0.5242 33130TIP3 H255965 9.353 8.463 2.850 -0.4433 -0.4382 -1.6350 33131TIP3 OH255966 3.848 9.444 2.338 -0.0168 -0.3108 -0.5655 33131TIP3 H155967 3.771 9.498 2.354 0.5952 0.4543 -0.1409 33131TIP3 H255968 3.902 9.455 2.416 0.3969 -1.0722 -0.7333 33132TIP3 OH255969 6.231 8.120 8.776 0.3956 -0.2868 0.2042 33132TIP3 H155970 6.171 8.052 8.808 1.0357 -0.7012 0.5504 33132TIP3 H255971 6.246 8.177 8.851 -1.3917 1.1981 -0.5078 33133TIP3 OH255972 11.740 11.319 11.886 0.3253 0.4152 -0.1363 33133TIP3 H155973 11.709 11.378 11.818 1.4696 0.6905 -0.4417 33133TIP3 H255974 11.673 11.323 11.954 -0.1767 1.1631 -0.6601 33134TIP3 OH255975 10.796 7.603 3.278 -0.7302 0.0886 0.1819 33134TIP3 H155976 10.765 7.689 3.307 -1.4692 0.2977 -1.1255 33134TIP3 H255977 10.882 7.619 3.241 0.5858 -0.3074 2.7957 33135TIP3 OH255978 8.096 0.992 3.066 0.1294 0.5736 0.2929 33135TIP3 H155979 8.125 0.902 3.054 0.9145 0.9811 -0.9965 33135TIP3 H255980 8.140 1.022 3.145 -0.6268 -0.3542 1.0867 33136TIP3 OH255981 0.574 0.869 9.809 -0.5843 -0.3633 0.4639 33136TIP3 H155982 0.605 0.874 9.718 -1.5923 -3.9522 -0.2516 33136TIP3 H255983 0.497 0.926 9.811 0.8739 1.7573 -0.1407 33137TIP3 OH255984 11.097 0.060 12.718 0.0815 0.0808 -0.3429 33137TIP3 H155985 11.036 0.086 12.649 -1.4172 0.0834 0.9265 33137TIP3 H255986 11.051 -0.008 12.767 0.9797 0.2796 0.8369 33138TIP3 OH255987 1.487 3.342 1.209 -0.2934 0.2891 -0.1033 33138TIP3 H155988 1.552 3.287 1.167 -1.1485 -0.4533 -0.4806 33138TIP3 H255989 1.538 3.398 1.269 0.4628 -1.8192 1.3145 33139TIP3 OH255990 1.534 11.648 2.805 -0.2443 0.0639 -0.0921 33139TIP3 H155991 1.570 11.687 2.726 2.1425 0.2731 1.0339 33139TIP3 H255992 1.538 11.554 2.790 0.8107 0.0831 -0.0018 33140TIP3 OH255993 7.014 6.818 10.983 0.2293 -0.1085 0.1718 33140TIP3 H155994 7.052 6.734 10.957 -0.0428 0.1477 -1.1577 33140TIP3 H255995 6.965 6.799 11.063 -0.4288 -1.3848 -0.5112 33141TIP3 OH255996 7.742 6.182 12.022 -0.1402 -0.2345 -0.1800 33141TIP3 H155997 7.751 6.088 12.011 -1.9139 -0.4422 -0.1353 33141TIP3 H255998 7.666 6.193 12.079 0.1219 1.2101 -0.0714 33142TIP3 OH255999 6.101 8.070 9.032 0.4275 -0.3040 -0.3413 33142TIP3 H156000 6.192 8.096 9.041 0.5383 -0.3871 -1.1535 33142TIP3 H256001 6.103 7.975 9.021 0.0366 -0.7059 2.3593 33143TIP3 OH256002 5.032 7.078 8.971 -0.2445 0.0442 -0.1382 33143TIP3 H156003 5.044 7.058 8.878 -1.5138 -0.2310 -0.2604 33143TIP3 H256004 5.115 7.054 9.012 -0.4631 -2.0713 -0.8529 33144TIP3 OH256005 0.526 4.495 11.080 0.2202 -0.2828 -0.2042 33144TIP3 H156006 0.607 4.546 11.091 -0.9750 1.5569 0.7384 33144TIP3 H256007 0.491 4.524 10.996 1.1970 -2.1694 -1.3326 33145TIP3 OH256008 11.666 9.417 12.517 0.2241 -0.4393 -0.7769 33145TIP3 H156009 11.664 9.499 12.468 0.6798 0.0711 0.0332 33145TIP3 H256010 11.740 9.369 12.480 -1.0131 -1.2176 -2.3574 33146TIP3 OH256011 0.524 9.303 4.499 -0.0688 0.3097 0.3257 33146TIP3 H156012 0.582 9.357 4.445 -1.3040 -0.0300 -1.4580 33146TIP3 H256013 0.471 9.367 4.547 -0.9400 0.7259 -1.1272 33147TIP3 OH256014 1.446 8.020 4.211 0.6055 0.3549 0.1023 33147TIP3 H156015 1.484 8.108 4.216 2.8224 -0.5813 0.7414 33147TIP3 H256016 1.502 7.973 4.150 0.2842 -1.0058 0.8283 33148TIP3 OH256017 8.914 7.208 0.443 0.0819 -0.1852 0.4500 33148TIP3 H156018 8.952 7.294 0.459 -0.0437 -0.1661 0.6519 33148TIP3 H256019 8.885 7.210 0.352 -0.0481 0.0338 0.4965 33149TIP3 OH256020 8.376 6.880 8.510 0.2256 0.5700 -0.2699 33149TIP3 H156021 8.435 6.886 8.435 -1.8420 2.0534 -1.8649 33149TIP3 H256022 8.315 6.810 8.488 0.6260 -0.1712 0.8566 33150TIP3 OH256023 5.310 2.221 1.163 0.4469 0.2047 -0.3261 33150TIP3 H156024 5.237 2.239 1.104 -0.0269 1.0098 0.4793 33150TIP3 H256025 5.385 2.208 1.106 0.3531 2.5989 -1.0870 33151TIP3 OH256026 10.456 10.256 0.303 0.3626 0.3500 -0.1453 33151TIP3 H156027 10.411 10.292 0.226 1.7301 1.2354 -0.5604 33151TIP3 H256028 10.399 10.278 0.377 -0.7209 -0.0734 -0.8240 33152TIP3 OH256029 0.514 4.668 1.014 -0.0372 -0.2595 0.4420 33152TIP3 H156030 0.512 4.645 0.921 -0.1414 -0.0903 0.4016 33152TIP3 H256031 0.607 4.669 1.037 0.0377 0.6010 0.1131 33153TIP3 OH256032 6.907 8.557 10.290 0.3043 0.2600 -0.6465 33153TIP3 H156033 6.969 8.496 10.330 0.1938 0.3594 -0.3173 33153TIP3 H256034 6.831 8.556 10.348 -0.1585 -0.1403 -1.2421 33154TIP3 OH256035 3.128 11.420 3.825 -0.3282 0.1122 0.4919 33154TIP3 H156036 3.124 11.355 3.756 0.4506 0.2823 0.2738 33154TIP3 H256037 3.096 11.501 3.784 0.7868 0.3793 0.1086 33155TIP3 OH256038 1.986 2.233 4.533 -0.0680 -0.4345 -0.1808 33155TIP3 H156039 2.049 2.243 4.605 0.0790 -0.3566 -0.3206 33155TIP3 H256040 1.991 2.317 4.487 0.0822 -0.6081 -0.4796 33156TIP3 OH256041 6.864 8.225 3.839 -0.0671 -0.0843 -0.3469 33156TIP3 H156042 6.813 8.296 3.802 -0.5678 0.1811 0.8111 33156TIP3 H256043 6.916 8.266 3.908 -1.7134 -1.0902 1.5898 33157TIP3 OH256044 7.809 5.277 3.573 0.4673 0.1017 0.4361 33157TIP3 H156045 7.876 5.281 3.641 -0.5901 -0.0324 1.5302 33157TIP3 H256046 7.759 5.198 3.593 -0.0631 0.2406 -0.2996 33158TIP3 OH256047 10.648 6.601 4.040 -0.1856 -0.8498 -0.1573 33158TIP3 H156048 10.692 6.516 4.043 2.1178 0.2537 -0.5461 33158TIP3 H256049 10.650 6.633 4.130 -1.3615 -1.3208 0.0530 33159TIP3 OH256050 11.010 0.405 10.861 0.2265 -0.4107 0.3145 33159TIP3 H156051 10.951 0.480 10.867 0.8457 0.1101 0.0351 33159TIP3 H256052 11.043 0.408 10.771 2.7616 0.9453 1.1746 33160TIP3 OH256053 2.197 0.624 11.906 -0.2161 0.5492 -0.6224 33160TIP3 H156054 2.187 0.700 11.964 -1.5683 0.5489 -0.8208 33160TIP3 H256055 2.220 0.552 11.965 1.5471 1.1604 -0.4783 33161TIP3 OH256056 3.569 2.256 2.057 -0.0820 -0.6011 0.0841 33161TIP3 H156057 3.512 2.213 2.122 -0.9717 -0.5124 -0.6166 33161TIP3 H256058 3.540 2.348 2.058 1.3919 -0.1117 1.1274 33162TIP3 OH256059 2.719 8.909 10.606 -0.7928 0.1383 -0.6160 33162TIP3 H156060 2.703 8.855 10.528 -1.0548 0.5770 -0.8723 33162TIP3 H256061 2.639 8.902 10.657 -0.1214 -1.2589 0.3114 33163TIP3 OH256062 0.299 8.493 3.329 -0.5681 -0.3830 -0.2856 33163TIP3 H156063 0.270 8.537 3.408 -0.8010 -0.6236 -0.2362 33163TIP3 H256064 0.219 8.462 3.286 -0.5933 1.3144 -1.5658 33164TIP3 OH256065 7.446 6.050 1.829 0.0891 0.3670 -0.0455 33164TIP3 H156066 7.404 5.979 1.877 0.4127 -0.0780 -0.4130 33164TIP3 H256067 7.506 6.006 1.769 1.7886 1.0355 1.1186 33165TIP3 OH256068 11.203 7.187 11.492 -0.0511 0.2910 0.1716 33165TIP3 H156069 11.118 7.145 11.486 -0.3832 0.9556 0.0675 33165TIP3 H256070 11.203 7.232 11.576 0.5844 -0.4997 0.6132 33166TIP3 OH256071 1.078 11.830 10.868 -0.8091 -0.0814 -0.1196 33166TIP3 H156072 1.064 11.903 10.808 -0.7201 0.2190 0.2212 33166TIP3 H256073 1.156 11.855 10.918 -0.3916 -0.7116 -0.4503 33167TIP3 OH256074 0.890 1.339 11.098 0.0427 0.7754 -0.6831 33167TIP3 H156075 0.842 1.411 11.141 -0.3854 0.7420 -1.1005 33167TIP3 H256076 0.966 1.324 11.155 0.2933 1.7518 -0.7400 33168TIP3 OH256077 7.064 10.664 12.147 -0.1140 0.1589 -0.0934 33168TIP3 H156078 7.159 10.674 12.134 -0.1685 2.1079 0.6229 33168TIP3 H256079 7.052 10.573 12.171 1.8644 0.3504 1.9485 33169TIP3 OH256080 8.569 5.655 8.435 -0.0274 -0.4380 -0.3732 33169TIP3 H156081 8.663 5.636 8.433 0.0008 -0.5673 0.9857 33169TIP3 H256082 8.563 5.750 8.438 0.1279 -0.4410 0.6301 33170TIP3 OH256083 3.689 8.857 2.383 0.0246 -0.5345 -0.3407 33170TIP3 H156084 3.735 8.806 2.450 -1.5270 -0.0873 1.1427 33170TIP3 H256085 3.704 8.948 2.408 -0.4579 -0.3603 -0.6712 33171TIP3 OH256086 8.753 7.414 1.169 0.0903 0.7442 0.1171 33171TIP3 H156087 8.743 7.353 1.243 -1.2511 -0.3201 -0.8692 33171TIP3 H256088 8.843 7.444 1.174 0.2753 0.0351 1.6795 33172TIP3 OH256089 2.481 3.301 2.254 -0.1963 0.1029 0.1829 33172TIP3 H156090 2.522 3.388 2.262 -1.0849 0.6636 -1.0011 33172TIP3 H256091 2.511 3.268 2.169 -0.1372 -0.5992 0.4750 33173TIP3 OH256092 3.186 4.983 12.092 -0.0846 0.3410 0.1204 33173TIP3 H156093 3.136 5.039 12.033 0.9401 0.6831 -0.4404 33173TIP3 H256094 3.220 5.043 12.158 0.5559 0.2962 -0.1668 33174TIP3 OH256095 0.511 3.485 1.929 -0.5312 0.2798 -0.4928 33174TIP3 H156096 0.440 3.512 1.988 1.2130 1.4886 1.1689 33174TIP3 H256097 0.488 3.396 1.903 -2.8223 0.7650 -0.2999 33175TIP3 OH256098 9.568 4.594 10.126 0.0792 -0.5506 0.4202 33175TIP3 H156099 9.632 4.534 10.088 -0.5163 -1.0969 0.2612 33175TIP3 H256100 9.492 4.587 10.068 -0.2370 -0.1386 0.7836 33176TIP3 OH256101 10.264 0.645 3.208 -0.6518 0.1506 0.0075 33176TIP3 H156102 10.173 0.652 3.181 -0.5853 0.2144 -0.2020 33176TIP3 H256103 10.274 0.554 3.237 -0.3347 -0.3717 -1.6385 33177TIP3 OH256104 0.114 9.660 11.223 -0.0909 0.1957 0.4497 33177TIP3 H156105 0.089 9.735 11.168 0.3135 1.2416 1.6511 33177TIP3 H256106 0.186 9.619 11.175 -0.3199 0.5654 -0.2317 33178TIP3 OH256107 7.703 3.959 2.932 -0.1303 -0.3266 -0.1113 33178TIP3 H156108 7.644 3.974 3.005 0.3962 0.6819 0.1162 33178TIP3 H256109 7.720 3.864 2.934 -2.8052 -0.9238 -1.0314 33179TIP3 OH256110 11.032 3.825 12.045 -0.4142 -0.1163 -0.4233 33179TIP3 H156111 10.982 3.870 11.977 0.0103 0.2489 -0.4991 33179TIP3 H256112 11.123 3.845 12.025 -0.3092 0.4336 0.5462 33180TIP3 OH256113 11.311 4.298 3.759 -0.2939 0.0292 0.2595 33180TIP3 H156114 11.397 4.284 3.800 -0.7107 1.0111 1.5226 33180TIP3 H256115 11.264 4.216 3.775 0.0398 -0.1226 0.4831 33181TIP3 OH256116 5.561 3.015 0.931 0.8732 0.4065 0.1423 33181TIP3 H156117 5.541 2.939 0.986 -0.9020 -1.5214 -2.9161 33181TIP3 H256118 5.637 2.988 0.880 -0.0880 0.4000 -1.3427 33182TIP3 OH256119 9.611 1.671 3.727 -0.4687 -0.5042 -0.3352 33182TIP3 H156120 9.659 1.671 3.809 -0.5748 2.0338 -0.1754 33182TIP3 H256121 9.562 1.589 3.727 0.9693 -1.4225 1.2267 33183TIP3 OH256122 6.100 4.812 3.611 -0.5228 -0.3754 -0.6369 33183TIP3 H156123 6.185 4.770 3.625 -0.0480 0.6837 -0.2552 33183TIP3 H256124 6.036 4.747 3.641 0.2413 -0.4359 0.9844 33184TIP3 OH256125 5.129 6.319 1.861 -0.4183 0.6138 0.3554 33184TIP3 H156126 5.154 6.345 1.773 0.3298 1.9929 0.9408 33184TIP3 H256127 5.191 6.249 1.885 2.6081 3.4139 1.4786 33185TIP3 OH256128 10.104 0.395 2.779 0.3622 -0.3551 -0.3330 33185TIP3 H156129 10.091 0.303 2.801 -1.2003 -0.2452 -0.6630 33185TIP3 H256130 10.060 0.443 2.849 -0.8945 0.0705 -1.3649 33186TIP3 OH256131 4.265 1.415 1.179 -0.1084 -0.3710 -0.6021 33186TIP3 H156132 4.319 1.375 1.247 -1.0981 -0.9573 -0.1474 33186TIP3 H256133 4.323 1.479 1.137 0.2531 0.6973 1.4125 33187TIP3 OH256134 7.970 11.255 10.458 -0.1607 0.1375 0.1437 33187TIP3 H156135 7.880 11.270 10.428 -0.0301 0.8562 0.0712 33187TIP3 H256136 8.025 11.279 10.383 0.1409 1.2271 0.6846 33188TIP3 OH256137 9.219 3.411 3.356 -0.3557 -0.6330 0.6596 33188TIP3 H156138 9.197 3.318 3.344 0.9788 -0.8811 -0.0317 33188TIP3 H256139 9.141 3.458 3.326 -0.4349 -1.5009 -0.5528 33189TIP3 OH256140 11.202 1.701 2.637 -0.0245 -0.4491 0.6606 33189TIP3 H156141 11.147 1.750 2.698 0.5449 0.2546 0.6247 33189TIP3 H256142 11.292 1.715 2.668 0.1774 -1.1624 0.4232 33190TIP3 OH256143 2.234 7.201 0.844 0.1960 0.2006 0.4678 33190TIP3 H156144 2.218 7.216 0.751 -2.7808 -0.4898 0.7594 33190TIP3 H256145 2.229 7.105 0.853 -1.0836 0.3479 1.5316 33191TIP3 OH256146 7.762 10.277 2.251 -0.2737 0.1999 -0.0531 33191TIP3 H156147 7.782 10.334 2.177 2.1140 -0.8358 -0.2959 33191TIP3 H256148 7.821 10.305 2.321 -1.9852 0.6851 1.2769 33192TIP3 OH256149 4.960 10.766 11.735 0.5143 -0.1912 -0.3518 33192TIP3 H156150 5.029 10.736 11.795 0.4841 2.2989 1.0567 33192TIP3 H256151 5.007 10.812 11.666 0.3792 -0.5918 -0.7148 33193TIP3 OH256152 2.122 2.075 12.506 0.0300 -0.1956 -0.0082 33193TIP3 H156153 2.190 2.067 12.439 0.3270 -0.8414 0.3707 33193TIP3 H256154 2.169 2.096 12.586 -0.4154 1.7819 -0.2064 33194TIP3 OH256155 10.247 2.455 0.396 -0.0299 0.4442 -0.7501 33194TIP3 H156156 10.285 2.462 0.483 1.0916 0.7397 -1.2497 33194TIP3 H256157 10.161 2.496 0.404 0.3447 1.0936 0.0521 33195TIP3 OH256158 8.654 2.217 9.533 0.6759 0.3278 0.0262 33195TIP3 H156159 8.563 2.213 9.563 1.3023 -1.5775 1.9189 33195TIP3 H256160 8.660 2.151 9.465 0.5045 0.9244 -0.5756 33196TIP3 OH256161 2.401 4.011 4.565 -0.5360 -0.2763 0.1880 33196TIP3 H156162 2.410 3.956 4.643 -0.3631 -0.3119 0.1442 33196TIP3 H256163 2.471 4.075 4.572 0.0370 -0.8247 -0.3792 33197TIP3 OH256164 11.360 6.435 0.396 -0.0925 0.3536 -0.4188 33197TIP3 H156165 11.394 6.414 0.309 0.4428 -1.2156 0.1442 33197TIP3 H256166 11.283 6.490 0.379 0.0461 0.1279 -1.8713 33198TIP3 OH256167 5.236 0.791 2.355 -0.5546 0.1487 -0.0624 33198TIP3 H156168 5.244 0.713 2.301 0.7104 1.1648 -1.4119 33198TIP3 H256169 5.237 0.758 2.445 -3.4779 -1.6617 -0.5565 33199TIP3 OH256170 8.284 0.679 9.423 -0.2674 0.5255 0.0998 33199TIP3 H156171 8.260 0.736 9.351 -2.3852 0.2266 0.5078 33199TIP3 H256172 8.201 0.655 9.464 0.7560 -0.6175 1.6425 33200TIP3 OH256173 0.360 1.027 3.885 -0.2704 -0.7669 -0.1051 33200TIP3 H156174 0.306 0.953 3.857 -0.9251 -0.4031 0.1811 33200TIP3 H256175 0.397 1.000 3.969 -0.6660 -0.6898 0.0939 33201TIP3 OH256176 1.153 1.340 12.705 0.2264 0.3335 -0.3545 33201TIP3 H156177 1.083 1.367 12.765 -0.0825 2.2450 -1.4707 33201TIP3 H256178 1.233 1.372 12.746 0.2556 -0.2219 0.0323 33202TIP3 OH256179 9.049 2.632 4.008 0.1597 0.3416 -0.2602 33202TIP3 H156180 9.065 2.720 3.975 -1.4351 0.6448 -0.2938 33202TIP3 H256181 8.954 2.621 4.002 -0.1291 0.0027 3.2614 33203TIP3 OH256182 9.568 7.981 9.978 0.5068 -0.0771 0.1954 33203TIP3 H156183 9.526 7.897 9.961 -4.1376 2.0958 -0.4149 33203TIP3 H256184 9.570 7.988 10.074 -1.9744 0.2963 0.2676 33204TIP3 OH256185 3.223 4.183 1.385 -0.1211 -0.1191 0.1219 33204TIP3 H156186 3.261 4.199 1.299 -0.2922 -1.1442 -0.1577 33204TIP3 H256187 3.298 4.158 1.440 0.4338 3.0326 1.0076 33205TIP3 OH256188 10.872 8.730 11.527 0.4842 -0.4116 0.9930 33205TIP3 H156189 10.818 8.711 11.450 1.2506 -0.0619 0.3513 33205TIP3 H256190 10.811 8.728 11.601 -0.1485 -1.4218 0.4668 33206TIP3 OH256191 6.374 2.368 10.640 0.4000 -0.2793 0.2200 33206TIP3 H156192 6.298 2.327 10.599 0.4599 -0.2577 0.0851 33206TIP3 H256193 6.449 2.334 10.591 0.2631 2.8350 -2.4883 33207TIP3 OH256194 0.036 2.165 2.353 -0.6248 0.2834 0.1946 33207TIP3 H156195 0.084 2.164 2.435 -0.1296 -0.1277 -0.0901 33207TIP3 H256196 0.093 2.212 2.292 -1.4085 1.4235 0.3240 33208TIP3 OH256197 0.715 2.315 4.701 -0.2406 -0.0537 0.5951 33208TIP3 H156198 0.772 2.391 4.688 -0.5930 -0.1808 -2.7073 33208TIP3 H256199 0.651 2.344 4.765 1.6393 1.1682 2.0455 33209TIP3 OH256200 5.958 3.345 1.235 1.0119 0.5477 0.4110 33209TIP3 H156201 5.882 3.293 1.258 0.6577 0.9569 0.1707 33209TIP3 H256202 6.015 3.284 1.187 0.7532 0.2973 0.4215 33210TIP3 OH256203 11.271 1.856 12.787 0.2924 0.5120 -0.1586 33210TIP3 H156204 11.317 1.936 12.761 1.4895 -0.2176 -0.3464 33210TIP3 H256205 11.287 1.794 12.716 -0.3872 0.0010 0.1155 33211TIP3 OH256206 4.350 2.622 3.240 -0.1109 0.3700 -0.2283 33211TIP3 H156207 4.273 2.628 3.297 -0.1096 1.3680 -0.3128 33211TIP3 H256208 4.319 2.573 3.164 -0.5800 0.4992 -0.1235 33212TIP3 OH256209 0.882 1.713 12.230 0.4110 -0.4297 0.5929 33212TIP3 H156210 0.896 1.763 12.310 0.7165 0.6948 -0.1508 33212TIP3 H256211 0.806 1.658 12.249 0.1547 0.2126 1.4623 33213TIP3 OH256212 1.191 4.411 11.008 -0.3704 0.1736 -0.4297 33213TIP3 H156213 1.160 4.379 11.093 -3.9553 -0.4621 -1.7874 33213TIP3 H256214 1.152 4.498 11.000 -0.1182 0.2117 -1.3952 33214TIP3 OH256215 11.887 9.011 2.752 0.5475 -0.7829 0.2330 33214TIP3 H156216 11.859 9.069 2.823 0.6443 1.1202 -1.2007 33214TIP3 H256217 11.805 8.973 2.720 0.3046 -0.3480 0.3152 33215TIP3 OH256218 2.347 11.208 9.098 0.1768 -0.1546 0.3623 33215TIP3 H156219 2.307 11.131 9.056 -0.3933 0.8906 -1.0798 33215TIP3 H256220 2.277 11.246 9.150 0.4143 -0.4937 0.9436 33216TIP3 OH256221 7.480 9.862 12.835 -0.6415 -0.0528 0.6237 33216TIP3 H156222 7.456 9.853 12.743 -0.4081 -0.1809 0.5729 33216TIP3 H256223 7.529 9.781 12.854 0.5337 0.6036 0.4772 33217TIP3 OH256224 5.334 1.434 2.474 -0.2668 0.3785 0.3114 33217TIP3 H156225 5.392 1.387 2.413 0.0234 -0.4393 1.1848 33217TIP3 H256226 5.358 1.399 2.560 -2.2188 -0.1583 0.6863 33218TIP3 OH256227 10.020 7.370 9.549 0.2139 -0.3652 0.2638 33218TIP3 H156228 9.938 7.323 9.535 -0.2047 0.4661 -0.1672 33218TIP3 H256229 9.993 7.452 9.590 0.9312 -0.4983 1.0100 33219TIP3 OH256230 1.569 9.446 4.569 0.9494 -0.1285 0.2665 33219TIP3 H156231 1.634 9.459 4.638 -0.8215 -1.0859 2.2246 33219TIP3 H256232 1.491 9.415 4.615 0.0724 -2.0964 -2.3173 33220TIP3 OH256233 9.185 10.070 1.067 -0.0911 0.0575 -0.3607 33220TIP3 H156234 9.209 10.161 1.080 -1.2188 0.3205 0.0439 33220TIP3 H256235 9.204 10.052 0.975 -0.6202 0.9509 -0.6586 33221TIP3 OH256236 11.388 8.038 8.840 -0.4157 0.6190 0.4352 33221TIP3 H156237 11.441 7.993 8.905 -2.1536 -0.4573 1.1498 33221TIP3 H256238 11.427 8.125 8.834 1.2519 -0.0426 1.1178 33222TIP3 OH256239 1.684 5.672 9.373 -0.3967 0.4593 0.5457 33222TIP3 H156240 1.643 5.589 9.399 -1.4986 1.3476 1.8000 33222TIP3 H256241 1.725 5.704 9.453 0.2725 0.9886 -0.0017 33223TIP3 OH256242 3.873 7.854 2.580 0.3803 -0.3920 0.7344 33223TIP3 H156243 3.834 7.766 2.573 1.3432 -0.8356 0.7755 33223TIP3 H256244 3.865 7.876 2.673 -0.9812 0.1177 0.5336 33224TIP3 OH256245 2.316 7.487 10.469 0.3860 -0.3830 0.1642 33224TIP3 H156246 2.248 7.422 10.484 -0.9854 1.1932 1.0859 33224TIP3 H256247 2.395 7.448 10.507 -0.6158 -1.1351 1.5531 33225TIP3 OH256248 4.270 4.825 8.919 -0.0173 -0.2360 -0.1903 33225TIP3 H156249 4.361 4.839 8.893 -0.0425 0.8147 0.2591 33225TIP3 H256250 4.261 4.730 8.922 1.4591 -0.3756 1.1092 33226TIP3 OH256251 7.762 3.001 11.886 0.0552 0.2688 -0.2940 33226TIP3 H156252 7.737 3.062 11.817 -0.8254 -1.3875 -1.5142 33226TIP3 H256253 7.720 2.919 11.862 -0.7730 -0.2483 2.5422 33227TIP3 OH256254 0.270 10.290 9.470 -0.3303 0.6857 -0.5023 33227TIP3 H156255 0.259 10.355 9.539 -3.3852 2.1992 -2.2471 33227TIP3 H256256 0.256 10.206 9.515 0.3911 1.4004 1.1630 33228TIP3 OH256257 7.509 3.374 8.584 0.1123 -0.3700 -0.5273 33228TIP3 H156258 7.452 3.343 8.514 0.3613 -0.8405 -0.5229 33228TIP3 H256259 7.567 3.300 8.604 0.4034 -0.0624 -0.1979 33229TIP3 OH256260 11.467 2.595 8.828 0.2564 1.1826 0.1973 33229TIP3 H156261 11.481 2.576 8.920 4.2532 -0.4857 -0.5804 33229TIP3 H256262 11.481 2.689 8.820 -1.5831 1.6106 1.4165 33230TIP3 OH256263 5.744 9.854 11.984 0.2025 -0.3806 -0.2487 33230TIP3 H156264 5.814 9.827 12.044 -1.2353 -1.1832 1.1182 33230TIP3 H256265 5.678 9.786 11.991 -0.3437 -0.1104 -2.2294 33231TIP3 OH256266 5.226 4.349 3.173 0.1683 0.6000 0.3574 33231TIP3 H156267 5.254 4.409 3.104 1.2924 0.8004 0.9523 33231TIP3 H256268 5.305 4.298 3.194 0.3002 1.5878 2.5285 33232TIP3 OH256269 1.872 4.664 10.930 0.0276 -0.3504 -0.2446 33232TIP3 H156270 1.952 4.697 10.970 0.3922 -3.1767 1.6874 33232TIP3 H256271 1.895 4.576 10.899 -2.4274 -1.6146 1.1625 33233TIP3 OH256272 3.382 6.358 1.313 -0.2762 0.1860 0.5781 33233TIP3 H156273 3.368 6.397 1.400 0.9355 0.2361 0.7670 33233TIP3 H256274 3.428 6.426 1.264 -2.0409 0.6316 -0.5331 33234TIP3 OH256275 5.380 6.071 3.717 -0.0978 -0.5995 -0.6848 33234TIP3 H156276 5.315 6.049 3.783 1.8364 -3.5715 0.4197 33234TIP3 H256277 5.458 6.096 3.766 0.4850 0.1786 -1.9292 33235TIP3 OH256278 4.433 7.499 2.994 -0.2443 0.3283 -0.0804 33235TIP3 H156279 4.390 7.436 3.052 0.0904 1.4714 1.4803 33235TIP3 H256280 4.510 7.453 2.962 -1.1504 -0.7890 -0.7364 33236TIP3 OH256281 10.458 3.678 3.938 0.3575 0.1839 0.0370 33236TIP3 H156282 10.483 3.731 4.014 -0.5025 -0.5898 0.8878 33236TIP3 H256283 10.382 3.628 3.968 0.0412 -0.1909 -1.3210 33237TIP3 OH256284 6.482 7.712 12.460 0.0868 -0.1334 -0.0335 33237TIP3 H156285 6.446 7.774 12.397 0.3538 -0.8724 -0.9326 33237TIP3 H256286 6.511 7.638 12.407 -0.1276 -0.9835 1.0024 33238TIP3 OH256287 8.856 8.925 2.037 -0.8868 0.0213 0.5363 33238TIP3 H156288 8.919 8.967 1.977 -0.7382 -0.5722 0.2591 33238TIP3 H256289 8.774 8.972 2.023 -0.4604 0.9171 1.0243 33239TIP3 OH256290 1.413 4.722 1.697 0.0826 0.2078 0.2937 33239TIP3 H156291 1.489 4.780 1.697 -0.5657 1.1561 2.8177 33239TIP3 H256292 1.349 4.767 1.642 0.4008 0.7121 0.3299 33240TIP3 OH256293 5.492 10.867 4.143 -0.2949 -0.5098 -0.0620 33240TIP3 H156294 5.497 10.900 4.233 -0.1227 0.7348 -0.5119 33240TIP3 H256295 5.553 10.793 4.142 -2.8429 -2.8199 1.7371 33241TIP3 OH256296 2.360 5.606 11.329 0.1614 0.0475 -0.2915 33241TIP3 H156297 2.291 5.672 11.320 -0.7043 -0.8667 -0.5622 33241TIP3 H256298 2.314 5.528 11.358 1.1005 -0.5731 -0.4447 33242TIP3 OH256299 7.356 9.959 12.378 0.0124 -0.4135 0.0978 33242TIP3 H156300 7.331 10.004 12.459 -0.3468 0.3612 -0.4203 33242TIP3 H256301 7.329 10.020 12.309 1.2396 -0.6028 -0.5746 33243TIP3 OH256302 9.637 2.097 12.031 0.1125 -0.0808 0.4801 33243TIP3 H156303 9.560 2.040 12.036 1.5487 -2.0553 1.9468 33243TIP3 H256304 9.687 2.062 11.957 0.7597 -0.4643 1.0800 33244TIP3 OH256305 9.660 9.395 1.898 0.1678 -0.0254 -0.9568 33244TIP3 H156306 9.681 9.402 1.805 -0.3075 0.2062 -1.0501 33244TIP3 H256307 9.725 9.451 1.941 -0.3965 0.8805 -1.2613 33245TIP3 OH256308 4.310 4.686 3.195 0.0491 -0.2560 -0.3830 33245TIP3 H156309 4.297 4.667 3.102 1.0398 1.4854 -0.9310 33245TIP3 H256310 4.348 4.774 3.196 -0.4450 -0.0121 1.7042 33246TIP3 OH256311 11.736 6.662 3.878 -0.7962 0.5042 -0.0354 33246TIP3 H156312 11.674 6.677 3.949 0.5025 -0.8010 1.4855 33246TIP3 H256313 11.803 6.605 3.917 1.1133 1.4767 -1.7050 33247TIP3 OH256314 2.059 0.014 10.087 -0.2651 -0.0766 -0.2062 33247TIP3 H156315 2.128 0.073 10.055 -1.3562 1.4215 0.0945 33247TIP3 H256316 2.019 -0.022 10.008 -0.3648 0.5359 -0.4423 33248TIP3 OH256317 2.628 1.496 2.271 -0.5111 0.0852 -0.3802 33248TIP3 H156318 2.617 1.544 2.189 -0.3877 -0.2636 -0.6062 33248TIP3 H256319 2.559 1.430 2.270 0.0787 -0.5415 -0.6633 33249TIP3 OH256320 1.482 4.892 11.100 0.4364 0.2563 0.0383 33249TIP3 H156321 1.400 4.900 11.149 -1.4539 0.5947 -2.9534 33249TIP3 H256322 1.506 4.800 11.108 -0.7179 -0.0351 0.2690 33250TIP3 OH256323 7.640 7.722 9.159 -0.0808 -0.4149 0.4494 33250TIP3 H156324 7.646 7.660 9.086 0.2133 1.3935 -1.1403 33250TIP3 H256325 7.546 7.732 9.174 -0.1246 -1.4984 0.9832 33251TIP3 OH256326 10.697 1.291 4.273 0.2962 0.1916 0.3321 33251TIP3 H156327 10.711 1.234 4.197 -0.6662 -0.0608 0.3239 33251TIP3 H256328 10.781 1.293 4.318 0.7320 -0.0902 -0.4508 33252TIP3 OH256329 7.005 5.317 11.142 -0.0577 0.6755 0.4273 33252TIP3 H156330 6.987 5.342 11.232 -0.4087 -0.9792 0.8630 33252TIP3 H256331 6.986 5.395 11.090 -0.7279 1.3812 1.7028 33253TIP3 OH256332 6.859 6.966 10.271 -0.1494 -0.0183 0.0209 33253TIP3 H156333 6.806 6.908 10.216 0.2284 -1.0916 0.7626 33253TIP3 H256334 6.950 6.946 10.246 0.0215 -0.4196 0.9264 33254TIP3 OH256335 6.542 8.797 12.874 0.1899 -0.1583 -0.0999 33254TIP3 H156336 6.537 8.730 12.806 -0.5212 -0.3024 0.0774 33254TIP3 H256337 6.468 8.777 12.932 0.0709 0.6749 0.0494 33255TIP3 OH256338 7.320 1.028 11.648 0.0993 0.1517 -0.3831 33255TIP3 H156339 7.334 1.104 11.704 -0.4684 0.3867 -0.5521 33255TIP3 H256340 7.244 1.051 11.595 -0.1321 -0.5669 -0.3737 33256TIP3 OH256341 7.431 0.987 11.296 0.0927 -0.1135 0.0766 33256TIP3 H156342 7.464 0.902 11.326 -0.7082 -0.4307 0.0715 33256TIP3 H256343 7.341 0.991 11.330 0.3339 1.0142 0.6308 33257TIP3 OH256344 5.722 8.214 10.811 0.1349 0.0562 1.0262 33257TIP3 H156345 5.728 8.141 10.873 1.5763 0.0880 0.9576 33257TIP3 H256346 5.763 8.288 10.857 -0.0537 0.4511 0.5643 33258TIP3 OH256347 8.844 8.668 4.523 -0.0741 0.1612 -0.7387 33258TIP3 H156348 8.757 8.675 4.485 -0.2950 1.8928 -0.0039 33258TIP3 H256349 8.834 8.605 4.595 -0.4857 -0.3718 -1.2582 33259TIP3 OH256350 3.716 3.400 11.701 -0.3529 -0.1587 0.1833 33259TIP3 H156351 3.632 3.370 11.667 -0.4367 0.4016 -0.1061 33259TIP3 H256352 3.705 3.396 11.796 -0.1523 -1.6176 0.1744 33260TIP3 OH256353 10.965 6.090 0.671 0.5702 0.3113 -0.1041 33260TIP3 H156354 10.902 6.161 0.682 0.9456 0.6795 -0.2896 33260TIP3 H256355 10.951 6.059 0.581 1.4800 1.2186 -0.5794 33261TIP3 OH256356 2.944 8.579 10.884 -0.3602 0.1247 -0.3377 33261TIP3 H156357 2.960 8.625 10.802 -0.5515 0.0819 -0.3994 33261TIP3 H256358 2.849 8.578 10.893 -0.4052 -0.9943 -0.7681 33262TIP3 OH256359 6.186 7.395 12.010 0.5211 -0.2958 -0.0019 33262TIP3 H156360 6.237 7.475 11.996 -0.4884 0.3981 0.1782 33262TIP3 H256361 6.250 7.330 12.036 1.5896 0.0441 -1.6297 33263TIP3 OH256362 4.061 2.629 1.029 0.0319 0.9135 1.3107 33263TIP3 H156363 4.135 2.613 0.972 1.6313 -0.1764 3.5259 33263TIP3 H256364 3.993 2.569 0.998 1.4972 -0.9964 1.6038 33264TIP3 OH256365 4.757 9.262 0.461 0.1421 -0.0448 0.0125 33264TIP3 H156366 4.711 9.198 0.406 1.0882 -0.1534 -0.6637 33264TIP3 H256367 4.702 9.270 0.539 -2.2797 1.5280 -1.7074 33265TIP3 OH256368 3.961 9.546 10.813 -0.0615 -0.1917 -0.6670 33265TIP3 H156369 3.958 9.459 10.773 0.3844 -0.7413 0.4363 33265TIP3 H256370 3.889 9.546 10.876 -0.0994 0.2557 -0.7083 33266TIP3 OH256371 4.608 10.778 8.693 0.2642 -0.8024 -0.1758 33266TIP3 H156372 4.513 10.776 8.681 0.1918 0.0734 0.1892 33266TIP3 H256373 4.641 10.824 8.616 0.3502 -0.7257 -0.0933 33267TIP3 OH256374 10.883 7.011 10.997 -0.3811 -0.7673 0.0243 33267TIP3 H156375 10.937 6.934 10.978 0.7170 -0.4183 1.5547 33267TIP3 H256376 10.807 6.975 11.043 -0.0693 -0.9677 0.3832 33268TIP3 OH256377 9.849 0.397 9.379 0.7248 -0.6668 -0.1992 33268TIP3 H156378 9.803 0.454 9.441 1.8940 0.1365 -0.0278 33268TIP3 H256379 9.804 0.412 9.296 -0.2314 -1.0025 0.2441 33269TIP3 OH256380 0.479 10.430 1.427 0.5016 0.0380 -0.0626 33269TIP3 H156381 0.569 10.447 1.456 0.1679 0.6288 0.6632 33269TIP3 H256382 0.424 10.461 1.499 -0.2719 -0.9505 -0.2015 33270TIP3 OH256383 10.434 5.435 11.950 -0.7890 0.3731 0.3107 33270TIP3 H156384 10.443 5.441 12.045 0.0894 0.3850 0.2354 33270TIP3 H256385 10.475 5.352 11.927 0.1811 0.9723 -0.1891 33271TIP3 OH256386 7.959 7.426 0.498 0.4254 0.6478 0.5181 33271TIP3 H156387 8.027 7.387 0.553 -1.2137 -0.3141 1.9469 33271TIP3 H256388 7.889 7.449 0.558 -0.4554 1.8139 -0.8893 33272TIP3 OH256389 9.643 3.019 12.365 0.3294 -0.5400 0.4726 33272TIP3 H156390 9.626 2.932 12.329 4.6316 -2.0118 1.3937 33272TIP3 H256391 9.665 3.003 12.456 -0.2242 1.7861 1.0726 33273TIP3 OH256392 3.129 7.042 4.213 0.2403 -0.6034 -0.4589 33273TIP3 H156393 3.120 7.134 4.190 -2.4636 -0.9975 -1.4058 33273TIP3 H256394 3.143 6.998 4.129 -3.8726 -1.4696 -0.9287 33274TIP3 OH256395 8.799 6.959 1.746 0.4061 0.5966 0.2054 33274TIP3 H156396 8.842 7.019 1.685 1.5468 -0.1490 0.2489 33274TIP3 H256397 8.786 7.012 1.825 1.5171 0.7828 0.2870 33275TIP3 OH256398 9.773 6.417 2.591 -0.0715 -0.7665 -0.1645 33275TIP3 H156399 9.773 6.494 2.534 -0.2269 -1.0828 -0.5956 33275TIP3 H256400 9.775 6.342 2.531 0.3836 -1.1011 0.2512 33276TIP3 OH256401 8.088 3.199 3.095 0.3683 0.4778 0.0161 33276TIP3 H156402 7.994 3.202 3.109 0.1234 -0.7193 -1.1720 33276TIP3 H256403 8.126 3.215 3.181 -0.9158 0.8680 0.5248 33277TIP3 OH256404 7.912 10.478 1.171 -0.0352 -0.8982 -0.1925 33277TIP3 H156405 7.964 10.515 1.100 -0.5787 0.6471 0.1760 33277TIP3 H256406 7.974 10.424 1.221 0.9143 -0.0704 -0.4543 33278TIP3 OH256407 8.015 8.852 1.423 0.3751 0.0347 -0.0564 33278TIP3 H156408 8.058 8.895 1.497 0.5820 -0.9818 0.4358 33278TIP3 H256409 8.018 8.759 1.445 -0.1240 -0.2278 -1.0570 33279TIP3 OH256410 10.271 3.134 0.352 -0.2321 0.4658 -0.3873 33279TIP3 H156411 10.328 3.210 0.362 -0.4504 0.3478 2.7446 33279TIP3 H256412 10.312 3.066 0.406 -0.6775 -1.2929 -2.1616 33280TIP3 OH256413 8.636 10.302 12.897 -0.1572 0.5250 -0.2760 33280TIP3 H156414 8.589 10.224 12.870 -0.6533 0.2488 1.2778 33280TIP3 H256415 8.568 10.363 12.925 0.3119 0.6198 0.7272 33281TIP3 OH256416 1.906 3.833 9.423 0.8944 0.2190 0.2217 33281TIP3 H156417 1.947 3.851 9.339 -0.4268 -2.1985 -1.0527 33281TIP3 H256418 1.919 3.739 9.437 -0.2550 0.2618 1.9741 33282TIP3 OH256419 2.680 1.738 3.005 0.4119 0.1695 -0.5326 33282TIP3 H156420 2.735 1.675 2.958 1.5041 -0.1461 1.1108 33282TIP3 H256421 2.593 1.728 2.965 1.0228 -0.9519 -1.6395 33283TIP3 OH256422 8.868 1.342 9.993 0.1031 0.4397 0.8459 33283TIP3 H156423 8.897 1.433 9.991 0.2470 0.3798 -0.1772 33283TIP3 H256424 8.782 1.346 10.035 0.5112 0.9170 1.6805 33284TIP3 OH256425 7.585 9.102 0.193 0.1843 -0.2140 0.1919 33284TIP3 H156426 7.647 9.072 0.126 0.6047 0.9804 0.0247 33284TIP3 H256427 7.561 9.191 0.166 -2.0433 -0.8058 -0.0508 33285TIP3 OH256428 11.190 8.646 9.682 0.9233 0.1825 -0.3941 33285TIP3 H156429 11.095 8.654 9.688 1.0542 2.1795 -0.5611 33285TIP3 H256430 11.223 8.683 9.764 1.5899 0.7008 -0.8850 33286TIP3 OH256431 10.396 5.348 1.748 -0.1464 -0.5809 0.2508 33286TIP3 H156432 10.457 5.419 1.729 -1.7913 0.4401 -1.6681 33286TIP3 H256433 10.428 5.275 1.696 0.1181 -0.4412 0.2145 33287TIP3 OH256434 2.342 3.776 4.126 0.1989 0.4637 -0.1727 33287TIP3 H156435 2.412 3.713 4.145 0.0640 0.1310 -0.7414 33287TIP3 H256436 2.357 3.848 4.187 0.7067 0.1430 0.0895 33288TIP3 OH256437 10.485 10.983 3.850 0.3352 -0.3381 0.1617 33288TIP3 H156438 10.451 10.910 3.901 2.2343 -0.9454 0.6635 33288TIP3 H256439 10.519 10.943 3.770 0.4904 0.1255 -0.0104 33289TIP3 OH256440 4.580 2.342 3.224 -0.2114 -0.8426 0.1158 33289TIP3 H156441 4.577 2.290 3.144 0.3841 -1.4716 0.5002 33289TIP3 H256442 4.673 2.358 3.239 -0.3776 0.2326 0.0791 33290TIP3 OH256443 4.452 9.874 12.526 -0.6267 0.0827 -0.0277 33290TIP3 H156444 4.361 9.875 12.496 -0.6652 2.3024 -0.0277 33290TIP3 H256445 4.448 9.829 12.610 -1.5738 -0.6509 -0.4431 33291TIP3 OH256446 11.591 6.950 11.774 -0.1891 -0.2382 -0.1853 33291TIP3 H156447 11.502 6.919 11.789 -0.6645 1.3562 0.4403 33291TIP3 H256448 11.596 6.961 11.679 -1.1029 0.8971 -0.1190 33292TIP3 OH256449 10.173 10.917 9.395 -0.0615 -0.7644 -0.1602 33292TIP3 H156450 10.168 10.932 9.490 -2.5679 0.7599 -0.4380 33292TIP3 H256451 10.266 10.921 9.375 0.3837 1.8643 1.8584 33293TIP3 OH256452 3.582 11.651 11.565 0.4292 -0.0544 -0.5047 33293TIP3 H156453 3.586 11.682 11.475 3.0401 -1.8349 -1.1123 33293TIP3 H256454 3.520 11.711 11.608 -1.5532 0.3582 -3.5925 33294TIP3 OH256455 0.137 8.164 0.604 -0.4673 0.2891 0.7988 33294TIP3 H156456 0.143 8.151 0.699 0.7716 0.5726 0.7714 33294TIP3 H256457 0.225 8.144 0.572 0.0225 3.1910 0.0804 33295TIP3 OH256458 3.330 10.323 0.767 0.0604 -0.5031 0.0897 33295TIP3 H156459 3.304 10.340 0.677 -2.1877 2.0411 1.0654 33295TIP3 H256460 3.260 10.267 0.801 0.4315 -0.7161 0.5164 33296TIP3 OH256461 7.528 10.416 12.192 0.2464 0.2107 -0.5527 33296TIP3 H156462 7.599 10.479 12.202 1.0843 -0.6704 -0.7935 33296TIP3 H256463 7.552 10.365 12.114 0.3956 -1.4247 0.5284 33297TIP3 OH256464 4.956 6.001 12.542 -0.3262 -0.9740 -0.4261 33297TIP3 H156465 4.871 6.044 12.554 0.1624 0.2044 -1.0519 33297TIP3 H256466 4.983 5.977 12.630 -1.3995 -1.5663 -0.2345 33298TIP3 OH256467 10.057 4.296 9.563 0.0966 -0.5456 -0.4134 33298TIP3 H156468 9.999 4.238 9.515 -1.5120 -1.2594 2.1576 33298TIP3 H256469 9.999 4.367 9.593 0.3165 -1.5026 2.5889 33299TIP3 OH256470 9.259 5.001 3.311 -0.5601 0.4505 0.4757 33299TIP3 H156471 9.260 4.909 3.284 -1.6330 0.8395 -1.0326 33299TIP3 H256472 9.172 5.014 3.348 -0.6035 0.9906 0.1860 33300TIP3 OH256473 8.964 11.709 1.459 -0.2398 -0.4736 0.0215 33300TIP3 H156474 8.982 11.617 1.442 1.1888 -0.3446 0.6404 33300TIP3 H256475 8.992 11.755 1.380 -1.5766 -0.6151 -0.5490 33301TIP3 OH256476 7.565 2.716 2.162 -0.9346 -0.4702 -0.2796 33301TIP3 H156477 7.593 2.711 2.071 -0.6510 0.8113 -0.2824 33301TIP3 H256478 7.593 2.633 2.200 0.7138 -0.2374 -0.8861 33302TIP3 OH256479 5.208 9.031 10.304 0.3939 -0.2325 -0.0649 33302TIP3 H156480 5.252 8.949 10.327 1.8085 0.6171 0.4076 33302TIP3 H256481 5.165 9.058 10.385 2.7945 1.1802 0.8524 33303TIP3 OH256482 8.220 0.248 0.764 -0.3769 -0.4333 0.5176 33303TIP3 H156483 8.150 0.270 0.703 -0.0482 1.5980 0.7955 33303TIP3 H256484 8.184 0.271 0.850 0.3343 -0.0865 0.7304 33304TIP3 OH256485 6.675 4.255 3.496 -0.6016 -0.2929 -0.1878 33304TIP3 H156486 6.629 4.175 3.470 0.8629 -1.5404 0.8837 33304TIP3 H256487 6.737 4.270 3.425 0.6850 -1.4466 0.6520 33305TIP3 OH256488 9.079 8.172 8.297 0.2418 -0.1889 0.0922 33305TIP3 H156489 9.079 8.246 8.358 0.9595 0.7155 -0.9487 33305TIP3 H256490 9.041 8.208 8.217 3.6013 0.0884 -1.5470 33306TIP3 OH256491 10.406 7.790 10.500 0.5580 0.3072 0.7993 33306TIP3 H156492 10.377 7.877 10.528 -0.0803 -0.1115 1.4545 33306TIP3 H256493 10.459 7.807 10.422 -1.9233 1.0673 -0.8408 33307TIP3 OH256494 7.216 7.740 1.552 0.0273 -0.5221 0.6497 33307TIP3 H156495 7.198 7.787 1.634 -0.1618 -1.8623 1.4108 33307TIP3 H256496 7.142 7.680 1.543 -0.1006 -0.1895 -0.6792 33308TIP3 OH256497 1.044 1.476 1.604 0.3000 0.0172 0.4260 33308TIP3 H156498 0.965 1.444 1.648 0.3802 -0.6250 0.1117 33308TIP3 H256499 1.111 1.411 1.625 1.0622 1.1646 1.6704 33309TIP3 OH256500 1.401 3.245 2.986 -0.3157 -0.1601 -1.0729 33309TIP3 H156501 1.346 3.170 2.965 -1.9639 1.0750 -1.3913 33309TIP3 H256502 1.408 3.294 2.904 2.6079 -1.0334 -1.4598 33310TIP3 OH256503 6.831 0.932 2.168 -0.1167 0.3729 0.4924 33310TIP3 H156504 6.903 0.978 2.125 -0.3929 0.3692 0.0126 33310TIP3 H256505 6.757 0.993 2.162 0.0555 0.7229 1.7206 33311TIP3 OH256506 7.824 1.946 12.741 0.0905 -0.0579 -0.1682 33311TIP3 H156507 7.741 1.924 12.783 -0.4440 -0.7894 -1.5687 33311TIP3 H256508 7.880 1.870 12.756 0.2330 0.0790 0.0174 33312TIP3 OH256509 1.001 3.130 3.249 0.0476 -0.0123 -0.1404 33312TIP3 H156510 0.918 3.090 3.275 0.2418 -1.1004 -1.0556 33312TIP3 H256511 1.060 3.055 3.236 0.4399 0.5515 -1.9029 33313TIP3 OH256512 4.167 5.133 1.666 -0.2361 -0.2410 0.0340 33313TIP3 H156513 4.256 5.134 1.701 -0.1967 1.2670 -0.0627 33313TIP3 H256514 4.111 5.154 1.741 -0.7454 -3.1254 0.5704 33314TIP3 OH256515 5.301 11.363 11.607 0.1281 0.4550 -0.5600 33314TIP3 H156516 5.209 11.390 11.610 -0.0877 -0.2946 0.0461 33314TIP3 H256517 5.338 11.397 11.688 0.2443 0.2732 -0.5368 33315TIP3 OH256518 0.413 7.344 10.827 0.7010 0.0179 -0.4303 33315TIP3 H156519 0.424 7.431 10.867 0.3769 0.0226 -0.3496 33315TIP3 H256520 0.500 7.305 10.831 0.8036 0.2580 -0.2752 33316TIP3 OH256521 6.501 3.287 12.531 0.3355 -0.6224 -0.0457 33316TIP3 H156522 6.555 3.332 12.466 3.3366 -1.7154 1.4986 33316TIP3 H256523 6.513 3.338 12.611 -2.1998 -0.0811 0.0942 33317TIP3 OH256524 6.448 0.634 2.239 -0.0705 0.2099 0.1620 33317TIP3 H156525 6.464 0.558 2.184 -0.1936 0.3203 -0.0264 33317TIP3 H256526 6.418 0.598 2.322 -0.1967 0.0563 0.0498 33318TIP3 OH256527 6.936 1.039 0.608 0.8885 0.0675 0.6245 33318TIP3 H156528 6.985 1.083 0.677 -0.0012 1.6146 0.3051 33318TIP3 H256529 6.853 1.086 0.602 -0.2226 -1.7788 0.3878 33319TIP3 OH256530 10.870 7.216 12.557 0.6918 0.2050 0.3852 33319TIP3 H156531 10.777 7.239 12.550 0.7542 0.2591 -0.3443 33319TIP3 H256532 10.872 7.121 12.545 0.8751 0.3890 -1.2583 33320TIP3 OH256533 7.826 6.551 10.399 -0.2551 0.1732 0.5376 33320TIP3 H156534 7.805 6.641 10.425 -1.9443 0.0373 -0.2237 33320TIP3 H256535 7.768 6.497 10.453 -1.0763 -0.3048 -0.7797 33321TIP3 OH256536 0.642 5.911 8.675 -0.5675 0.4145 -0.1780 33321TIP3 H156537 0.643 6.007 8.669 -0.3145 0.6256 2.2569 33321TIP3 H256538 0.567 5.892 8.730 0.3577 -0.6693 0.7423 33322TIP3 OH256539 10.526 4.545 12.583 0.1878 0.1064 0.1847 33322TIP3 H156540 10.485 4.463 12.611 -0.8702 0.4490 -0.3226 33322TIP3 H256541 10.568 4.579 12.662 -0.5491 -0.2333 0.7333 33323TIP3 OH256542 8.593 5.032 9.393 -0.0493 -0.1786 -0.0670 33323TIP3 H156543 8.550 5.116 9.375 -0.0559 -0.0883 0.3606 33323TIP3 H256544 8.680 5.041 9.354 -0.5684 -0.5392 -1.3678 33324TIP3 OH256545 4.800 5.608 3.848 0.4229 0.0254 0.0387 33324TIP3 H156546 4.833 5.562 3.771 -0.9946 0.4986 -0.9030 33324TIP3 H256547 4.823 5.551 3.921 0.2409 -1.3318 -0.9094 33325TIP3 OH256548 7.035 11.421 4.524 0.7864 -0.1895 -0.8216 33325TIP3 H156549 6.940 11.418 4.539 0.7668 -0.4629 -0.9993 33325TIP3 H256550 7.073 11.421 4.612 0.6360 -0.6169 -0.7573 33326TIP3 OH256551 8.876 2.425 9.259 -0.3906 0.1320 0.2799 33326TIP3 H156552 8.879 2.331 9.238 -1.1934 0.2296 -0.3481 33326TIP3 H256553 8.825 2.430 9.339 -0.3755 0.0318 0.2966 33327TIP3 OH256554 8.040 3.832 3.494 0.1774 -0.2199 -0.6519 33327TIP3 H156555 8.094 3.788 3.559 -1.2993 -0.4631 0.4483 33327TIP3 H256556 8.045 3.925 3.518 1.4638 -0.0045 -1.6127 33328TIP3 OH256557 9.372 6.410 11.671 0.2829 0.2538 -0.0049 33328TIP3 H156558 9.400 6.409 11.580 -0.8793 -1.0029 -0.3755 33328TIP3 H256559 9.426 6.344 11.714 0.3377 0.3373 0.0551 33329TIP3 OH256560 7.654 1.259 11.039 -0.2730 0.0048 -0.2503 33329TIP3 H156561 7.705 1.232 10.963 2.3543 0.2638 1.3054 33329TIP3 H256562 7.686 1.346 11.060 -0.3280 -0.3863 1.6249 33330TIP3 OH256563 1.149 10.674 0.598 0.4309 -0.1892 -0.5015 33330TIP3 H156564 1.154 10.603 0.662 0.7831 0.6597 0.4352 33330TIP3 H256565 1.136 10.753 0.650 -1.7086 0.2845 -1.5935 33331TIP3 OH256566 11.538 7.706 12.217 0.3655 -0.2886 0.1459 33331TIP3 H156567 11.514 7.746 12.300 0.8456 -0.3806 0.3304 33331TIP3 H256568 11.594 7.770 12.174 0.5621 -0.4667 0.1340 33332TIP3 OH256569 11.759 2.079 11.761 -0.6434 -0.7604 -0.6181 33332TIP3 H156570 11.816 2.064 11.836 0.7971 0.3820 -1.4241 33332TIP3 H256571 11.759 1.996 11.714 -1.9919 -1.6564 0.8835 33333TIP3 OH256572 1.063 9.676 8.793 0.8373 0.1708 0.9686 33333TIP3 H156573 1.009 9.750 8.767 -1.7456 -0.9114 2.7969 33333TIP3 H256574 1.040 9.660 8.885 1.9236 -2.3444 0.9005 33334TIP3 OH256575 2.984 3.541 11.952 0.5586 -0.1422 -0.4100 33334TIP3 H156576 3.079 3.538 11.943 0.6777 2.0535 -0.5816 33334TIP3 H256577 2.954 3.583 11.871 -0.3813 0.5918 0.2874 33335TIP3 OH256578 0.181 4.432 0.058 -0.7977 -0.4174 0.0554 33335TIP3 H156579 0.161 4.520 0.026 0.6688 -0.1598 -0.2476 33335TIP3 H256580 0.176 4.376 -0.020 -1.0291 -0.4771 0.1128 33336TIP3 OH256581 6.915 6.490 3.682 0.0075 0.2558 -0.0751 33336TIP3 H156582 6.943 6.543 3.757 -0.2669 -1.6327 1.4593 33336TIP3 H256583 6.821 6.476 3.697 -0.3667 1.0344 -1.5758 33337TIP3 OH256584 6.763 6.438 2.402 -0.5652 0.1541 -0.3127 33337TIP3 H156585 6.749 6.532 2.393 0.3885 0.2658 -0.6889 33337TIP3 H256586 6.817 6.429 2.480 2.2604 0.2280 -2.1320 33338TIP3 OH256587 8.551 9.699 0.971 0.4094 -0.5410 -0.7051 33338TIP3 H156588 8.485 9.763 0.945 -0.0710 -1.6528 -2.4120 33338TIP3 H256589 8.505 9.616 0.974 1.3406 -1.0565 -0.0641 33339TIP3 OH256590 3.215 0.480 3.319 -0.5955 -0.8931 -0.0286 33339TIP3 H156591 3.248 0.559 3.361 -1.6857 -1.9667 3.0686 33339TIP3 H256592 3.124 0.501 3.298 -0.4764 -0.8650 -0.5295 33340TIP3 OH256593 8.997 2.655 8.860 0.6984 0.0337 0.0576 33340TIP3 H156594 9.058 2.593 8.899 1.5064 0.3695 -0.6517 33340TIP3 H256595 8.956 2.698 8.935 1.3274 -0.2006 0.5477 33341TIP3 OH256596 5.041 6.749 10.730 0.4252 -0.2619 -0.0309 33341TIP3 H156597 5.118 6.785 10.686 1.3924 -0.2028 1.6391 33341TIP3 H256598 5.035 6.659 10.698 0.9917 -0.1680 -0.4156 33342TIP3 OH256599 8.973 2.101 8.392 -0.2189 -0.1907 -0.7102 33342TIP3 H156600 8.883 2.107 8.423 0.6949 0.0511 2.0953 33342TIP3 H256601 8.998 2.010 8.408 1.6210 0.8609 3.6812 33343TIP3 OH256602 11.593 10.608 9.749 0.3755 -0.4213 -0.1136 33343TIP3 H156603 11.511 10.637 9.709 0.5866 -1.4199 -1.3259 33343TIP3 H256604 11.569 10.589 9.840 -0.6201 -0.1951 -0.3147 33344TIP3 OH256605 4.022 9.984 1.730 0.0640 -0.9171 -0.2441 33344TIP3 H156606 3.938 9.987 1.685 0.4196 1.0922 -0.9126 33344TIP3 H256607 4.064 9.905 1.697 -1.7470 -2.2929 0.5566 33345TIP3 OH256608 8.610 6.119 3.840 0.4952 -0.1700 0.4668 33345TIP3 H156609 8.635 6.032 3.871 2.3491 -0.1618 -0.8563 33345TIP3 H256610 8.576 6.104 3.751 -0.0123 0.3665 0.5631 33346TIP3 OH256611 4.603 10.259 12.561 0.1837 0.5043 -0.0038 33346TIP3 H156612 4.673 10.307 12.606 1.2337 1.1737 -2.2234 33346TIP3 H256613 4.522 10.301 12.590 0.8283 1.0998 0.9883 33347TIP3 OH256614 2.634 6.183 8.853 0.2286 0.1609 0.1730 33347TIP3 H156615 2.583 6.254 8.893 0.1658 1.0968 -1.4632 33347TIP3 H256616 2.705 6.166 8.915 -1.3246 -0.3070 1.9114 33348TIP3 OH256617 2.191 9.413 1.140 0.8631 0.5377 -0.1574 33348TIP3 H156618 2.262 9.406 1.203 -0.5137 0.1906 1.4317 33348TIP3 H256619 2.234 9.410 1.054 2.5542 -3.0344 0.6206 33349TIP3 OH256620 6.496 7.936 11.324 -0.0752 0.3229 0.2911 33349TIP3 H156621 6.434 7.996 11.366 0.1435 0.2565 0.7153 33349TIP3 H256622 6.550 7.903 11.396 0.0894 -0.0476 -0.0002 33350TIP3 OH256623 4.080 9.387 9.669 0.3424 0.3602 0.0610 33350TIP3 H156624 4.066 9.302 9.709 -1.9271 0.2386 -0.8505 33350TIP3 H256625 4.080 9.448 9.743 0.6131 -0.2782 0.5989 33351TIP3 OH256626 9.071 9.367 0.699 -0.4616 -0.4366 -0.6175 33351TIP3 H156627 9.048 9.303 0.766 -1.2535 1.0729 0.6033 33351TIP3 H256628 9.005 9.355 0.631 -0.6162 -0.8976 -0.3914 33352TIP3 OH256629 3.355 0.270 10.785 -0.0661 0.1170 -0.1035 33352TIP3 H156630 3.400 0.326 10.849 -1.1782 0.0572 0.7570 33352TIP3 H256631 3.420 0.256 10.717 2.3890 -2.4681 2.4660 33353TIP3 OH256632 3.833 7.542 2.357 0.1707 -0.5000 0.1193 33353TIP3 H156633 3.859 7.560 2.447 -1.3268 1.4426 0.2415 33353TIP3 H256634 3.871 7.613 2.306 -0.9470 -0.2245 -0.3809 33354TIP3 OH256635 8.586 1.557 0.929 0.3260 -0.0688 0.5477 33354TIP3 H156636 8.621 1.495 0.992 1.2709 -0.1980 -0.0774 33354TIP3 H256637 8.521 1.507 0.879 -0.3141 -0.0064 1.3051 33355TIP3 OH256638 1.670 0.918 12.376 -0.1008 -0.4200 0.1370 33355TIP3 H156639 1.615 0.974 12.321 0.0536 0.1150 0.5237 33355TIP3 H256640 1.724 0.869 12.313 -0.2782 -0.1820 -0.2072 33356TIP3 OH256641 4.623 2.907 8.465 0.1801 -0.0077 -0.0921 33356TIP3 H156642 4.531 2.882 8.478 0.7713 -2.2593 0.1847 33356TIP3 H256643 4.651 2.938 8.551 0.1925 -1.2811 0.3932 33357TIP3 OH256644 6.632 8.335 12.012 0.3659 -0.4464 -0.2332 33357TIP3 H156645 6.656 8.243 12.001 1.1455 -0.1996 -0.6523 33357TIP3 H256646 6.558 8.332 12.073 -0.6504 -1.4498 -1.4642 33358TIP3 OH256647 0.770 9.518 1.751 -0.2852 0.5766 -0.2396 33358TIP3 H156648 0.733 9.457 1.687 0.8274 -1.1679 0.7141 33358TIP3 H256649 0.694 9.551 1.798 -0.9159 -0.0611 -0.7815 33359TIP3 OH256650 10.708 10.298 0.740 0.1935 -0.4268 0.5098 33359TIP3 H156651 10.713 10.322 0.647 0.1629 1.5882 0.9903 33359TIP3 H256652 10.727 10.204 0.741 4.6215 0.2042 -1.1516 33360TIP3 OH256653 4.199 1.232 3.452 0.0617 0.0021 -0.3915 33360TIP3 H156654 4.249 1.151 3.443 -1.8430 -1.2493 -0.2352 33360TIP3 H256655 4.107 1.204 3.450 -0.6483 2.0714 0.5293 33361TIP3 OH256656 10.486 0.112 12.265 -0.5954 -0.6400 0.4547 33361TIP3 H156657 10.493 0.204 12.240 0.3363 -0.5014 1.1882 33361TIP3 H256658 10.506 0.111 12.358 -1.6143 -1.4663 0.6810 33362TIP3 OH256659 0.453 1.150 9.256 -0.1416 -0.0241 -0.0588 33362TIP3 H156660 0.495 1.222 9.209 0.9812 0.8178 2.0984 33362TIP3 H256661 0.428 1.088 9.188 -0.9062 2.2556 -1.9789 33363TIP3 OH256662 4.197 0.452 1.009 -0.6463 0.2962 -0.2795 33363TIP3 H156663 4.273 0.428 0.956 -1.2340 -1.5489 -0.3666 33363TIP3 H256664 4.211 0.406 1.092 -0.8997 1.2404 0.3026 33364TIP3 OH256665 10.020 11.029 10.737 -0.1195 0.2062 -0.1540 33364TIP3 H156666 10.034 11.108 10.686 -1.3646 0.1553 -0.5954 33364TIP3 H256667 10.023 10.958 10.673 -1.2704 0.1085 -0.1229 33365TIP3 OH256668 2.969 2.765 9.097 -0.4857 0.1811 -0.2829 33365TIP3 H156669 2.975 2.704 9.170 -0.7075 0.7003 0.1742 33365TIP3 H256670 3.051 2.815 9.101 -0.8312 0.7268 0.0817 33366TIP3 OH256671 3.157 7.197 10.230 -0.2041 -0.1245 0.1479 33366TIP3 H156672 3.244 7.159 10.231 0.6941 1.7798 1.2213 33366TIP3 H256673 3.122 7.179 10.317 -0.0923 0.7438 0.3820 33367TIP3 OH256674 8.121 9.991 11.078 -0.3756 0.4741 -0.3649 33367TIP3 H156675 8.034 10.022 11.102 -0.3370 -0.0891 0.5323 33367TIP3 H256676 8.172 9.996 11.158 -0.2987 -1.6140 -0.2219 33368TIP3 OH256677 1.999 5.442 0.982 0.4876 0.3370 -0.0241 33368TIP3 H156678 1.946 5.465 0.906 -1.6691 -0.0965 1.2788 33368TIP3 H256679 2.046 5.363 0.956 -1.5287 -0.8071 -0.3969 33369TIP3 OH256680 4.900 10.328 12.021 -0.4270 -0.0965 -0.1961 33369TIP3 H156681 4.973 10.280 12.061 -1.8608 -2.2172 0.0180 33369TIP3 H256682 4.832 10.329 12.089 -2.0526 -1.7390 -1.7102 33370TIP3 OH256683 10.379 0.192 10.464 -0.2901 0.3744 0.2589 33370TIP3 H156684 10.342 0.135 10.532 0.3750 0.0109 0.3305 33370TIP3 H256685 10.461 0.149 10.440 -0.9543 0.0021 -1.4395 33371TIP3 OH256686 2.193 9.391 9.822 -0.7842 -0.4096 -0.4094 33371TIP3 H156687 2.209 9.370 9.914 0.1944 3.3764 0.4968 33371TIP3 H256688 2.098 9.398 9.814 -0.8305 0.7358 0.8001 33372TIP3 OH256689 7.624 11.562 10.890 -0.2844 -0.4255 -0.3172 33372TIP3 H156690 7.692 11.627 10.874 -1.5552 1.0707 0.1413 33372TIP3 H256691 7.659 11.481 10.854 2.5009 -0.1513 1.5032 33373TIP3 OH256692 4.999 7.339 9.349 0.5139 0.2408 0.1139 33373TIP3 H156693 5.053 7.395 9.405 1.1037 1.1225 -1.2623 33373TIP3 H256694 5.043 7.342 9.263 -1.0109 -0.0678 -0.7155 33374TIP3 OH256695 5.807 4.743 11.126 -0.3430 0.3275 -0.8828 33374TIP3 H156696 5.764 4.771 11.207 2.3327 1.3484 0.3031 33374TIP3 H256697 5.859 4.818 11.099 1.5192 -1.1456 -1.5981 33375TIP3 OH256698 7.277 10.652 0.147 0.1603 -0.2321 0.0473 33375TIP3 H156699 7.226 10.693 0.216 -0.3343 -1.2882 0.3227 33375TIP3 H256700 7.293 10.723 0.084 -1.8802 0.0888 -0.1967 33376TIP3 OH256701 4.777 11.867 10.932 0.1266 0.7944 -0.0986 33376TIP3 H156702 4.825 11.785 10.934 1.5280 1.5683 2.1392 33376TIP3 H256703 4.685 11.841 10.929 0.5397 -0.8794 0.6817 33377TIP3 OH256704 7.248 0.176 5.117 0.3739 0.2710 -0.0214 33377TIP3 H156705 7.153 0.171 5.111 0.3410 -1.3332 1.3756 33377TIP3 H256706 7.280 0.092 5.085 1.0564 -0.8706 3.2583 33378TIP3 OH256707 9.347 11.224 5.052 0.2599 0.2849 -0.2585 33378TIP3 H156708 9.350 11.173 5.133 0.0506 0.2122 -0.2961 33378TIP3 H256709 9.308 11.307 5.078 0.6594 0.4485 -0.1850 33379TIP3 OH256710 5.744 3.423 0.764 0.2891 -0.4319 -0.1378 33379TIP3 H156711 5.719 3.354 0.703 -0.8489 1.1108 -1.5184 33379TIP3 H256712 5.818 3.387 0.814 1.1568 -1.8215 -2.3154 33380TIP3 OH256713 8.176 5.594 11.173 -0.0969 -0.0675 -0.0451 33380TIP3 H156714 8.251 5.569 11.119 0.1256 1.8091 -0.6825 33380TIP3 H256715 8.100 5.564 11.123 0.1428 0.8292 -0.9801 33381TIP3 OH256716 9.212 6.633 3.253 0.0085 -0.1176 0.4705 33381TIP3 H156717 9.268 6.705 3.283 -0.8754 0.5456 0.5708 33381TIP3 H256718 9.152 6.618 3.327 0.0062 -0.7706 0.3386 33382TIP3 OH256719 2.099 11.001 3.876 -0.3950 0.4530 -0.0508 33382TIP3 H156720 2.161 10.968 3.811 0.0806 -1.5090 1.2951 33382TIP3 H256721 2.041 11.060 3.828 0.8434 0.2236 -1.9004 33383TIP3 OH256722 0.100 10.212 0.221 -0.4130 0.0036 -0.9226 33383TIP3 H156723 0.117 10.207 0.315 0.4894 -1.1175 -1.1321 33383TIP3 H256724 0.184 10.238 0.183 -0.8384 0.7010 -1.4057 33384TIP3 OH256725 10.111 10.713 9.255 0.5524 -0.6055 -0.3584 33384TIP3 H156726 10.135 10.792 9.303 -0.3238 -1.2993 1.3004 33384TIP3 H256727 10.022 10.730 9.224 0.3194 -0.9560 0.0994 33385TIP3 OH256728 4.819 4.176 3.720 0.0204 0.0298 0.0434 33385TIP3 H156729 4.843 4.248 3.662 -1.0029 -1.0575 -1.8038 33385TIP3 H256730 4.866 4.100 3.684 -0.5111 -0.6363 0.7351 33386TIP3 OH256731 2.739 4.755 3.987 -0.3996 -0.1551 0.5262 33386TIP3 H156732 2.719 4.779 3.896 1.6796 0.2676 0.1230 33386TIP3 H256733 2.676 4.686 4.008 -0.1854 -1.1149 -1.6650 33387TIP3 OH256734 0.840 2.145 9.858 -0.0134 -0.0080 -0.1888 33387TIP3 H156735 0.885 2.229 9.845 -0.7213 0.1989 -1.4640 33387TIP3 H256736 0.749 2.168 9.873 -0.4157 -0.5771 -1.6242 33388TIP3 OH256737 11.634 7.284 12.286 0.2601 0.8742 0.4180 33388TIP3 H156738 11.693 7.358 12.299 2.4764 -0.9387 1.4531 33388TIP3 H256739 11.681 7.227 12.225 -0.3716 -0.6736 1.3213 33389TIP3 OH256740 5.698 1.413 12.501 0.7293 -0.7328 0.1833 33389TIP3 H156741 5.782 1.403 12.545 1.2015 -0.1702 -0.5618 33389TIP3 H256742 5.633 1.406 12.571 1.4099 -0.8621 0.8138 33390TIP3 OH256743 11.234 11.675 10.050 -0.0397 0.0395 0.0370 33390TIP3 H156744 11.218 11.589 10.087 3.2906 0.2033 2.2871 33390TIP3 H256745 11.256 11.658 9.958 -0.0796 -1.4401 0.2791 33391TIP3 OH256746 3.674 2.590 4.179 -0.1647 0.3357 -0.1637 33391TIP3 H156747 3.685 2.648 4.104 1.0949 0.3090 -0.0212 33391TIP3 H256748 3.716 2.636 4.251 1.0591 -0.8242 -0.0990 33392TIP3 OH256749 11.312 9.230 1.804 -0.2745 0.5778 0.8009 33392TIP3 H156750 11.292 9.321 1.782 -1.1808 0.9678 3.0183 33392TIP3 H256751 11.296 9.224 1.898 -1.8625 -2.3040 0.4441 33393TIP3 OH256752 7.950 9.670 11.675 0.3288 -0.3425 0.1070 33393TIP3 H156753 7.899 9.590 11.683 -1.7153 1.0308 2.2586 33393TIP3 H256754 8.008 9.670 11.750 -0.0049 0.3748 0.3760 33394TIP3 OH256755 5.481 2.543 9.754 -0.3292 0.2333 0.8073 33394TIP3 H156756 5.444 2.609 9.695 -1.4347 0.5665 1.8277 33394TIP3 H256757 5.434 2.462 9.732 1.2752 -0.3436 -0.6867 33395TIP3 OH256758 10.129 2.781 9.235 -0.5081 0.3040 -0.3236 33395TIP3 H156759 10.126 2.871 9.268 1.4813 -0.4808 2.4382 33395TIP3 H256760 10.060 2.735 9.284 1.2424 -0.4789 1.5539 33396TIP3 OH256761 7.200 0.824 3.939 0.4528 0.5885 -0.5267 33396TIP3 H156762 7.226 0.778 3.859 1.8725 0.0513 0.2152 33396TIP3 H256763 7.268 0.891 3.951 0.8589 -0.0299 0.7923 33397TIP3 OH256764 11.764 7.146 1.017 0.0462 -0.0235 -0.3937 33397TIP3 H156765 11.753 7.163 1.111 0.7688 -1.7799 0.0497 33397TIP3 H256766 11.794 7.055 1.013 -1.5670 -0.5375 -2.4184 33398TIP3 OH256767 8.019 7.492 2.951 -0.0083 0.5622 0.4050 33398TIP3 H156768 7.949 7.554 2.969 0.3439 0.8304 0.8806 33398TIP3 H256769 8.022 7.436 3.028 0.8090 1.0439 0.7356 33399TIP3 OH256770 3.754 0.564 10.807 -0.2413 0.5664 -0.7145 33399TIP3 H156771 3.848 0.579 10.798 -0.0160 0.3971 0.9888 33399TIP3 H256772 3.716 0.651 10.814 0.0026 0.6161 0.1802 33400TIP3 OH256773 9.871 4.369 12.230 0.1730 0.5737 -0.9440 33400TIP3 H156774 9.819 4.333 12.158 -0.6405 -0.7279 0.2447 33400TIP3 H256775 9.840 4.459 12.239 -2.4215 -0.3461 0.1414 33401TIP3 OH256776 2.035 4.457 2.253 0.0516 0.1356 -0.4119 33401TIP3 H156777 1.948 4.495 2.238 -0.7916 -1.6055 -0.1521 33401TIP3 H256778 2.020 4.389 2.318 1.4535 -0.8619 -1.0894 33402TIP3 OH256779 7.274 0.737 11.309 -0.2402 -0.2174 0.3041 33402TIP3 H156780 7.190 0.692 11.315 0.4387 -1.7256 -0.7185 33402TIP3 H256781 7.289 0.748 11.215 1.4885 -1.5947 0.3691 33403TIP3 OH256782 10.356 7.189 10.796 -0.3161 0.3261 0.4538 33403TIP3 H156783 10.279 7.188 10.852 -1.8050 0.3651 -1.5040 33403TIP3 H256784 10.423 7.144 10.847 -2.0889 -1.1768 1.5728 33404TIP3 OH256785 3.519 4.924 9.511 -0.1536 -0.2274 -0.1680 33404TIP3 H156786 3.546 5.004 9.556 0.3695 0.1861 -1.1858 33404TIP3 H256787 3.564 4.854 9.558 -1.7577 -0.1058 1.6567 33405TIP3 OH256788 3.920 0.899 9.981 -0.1230 -0.3697 0.0643 33405TIP3 H156789 3.919 0.991 9.956 -0.2241 -0.2971 0.3263 33405TIP3 H256790 4.001 0.889 10.032 -0.5020 -0.2365 0.7085 33406TIP3 OH256791 9.220 9.907 3.356 0.4714 0.0537 -0.4522 33406TIP3 H156792 9.202 9.837 3.418 0.6624 2.2580 2.3349 33406TIP3 H256793 9.136 9.925 3.315 -0.4693 0.5721 1.5692 33407TIP3 OH256794 7.224 2.061 0.397 0.6772 0.0201 0.1369 33407TIP3 H156795 7.304 2.065 0.450 0.1290 2.0354 0.9344 33407TIP3 H256796 7.242 2.116 0.321 0.5901 -0.8214 -0.5028 33408TIP3 OH256797 11.004 1.373 0.234 -0.0400 -0.4066 0.2719 33408TIP3 H156798 10.991 1.422 0.316 -0.1200 -1.6511 1.0359 33408TIP3 H256799 10.917 1.340 0.212 0.3907 -2.2965 1.1765 33409TIP3 OH256800 5.499 8.595 7.719 0.4926 -0.3647 -0.0825 33409TIP3 H156801 5.503 8.690 7.711 0.0784 -0.3932 -0.7177 33409TIP3 H256802 5.425 8.579 7.777 -0.8574 -0.3488 -1.7251 33410TIP3 OH256803 0.542 10.423 3.151 0.4645 -0.1361 -0.1124 33410TIP3 H156804 0.522 10.413 3.245 2.9684 1.3192 0.6632 33410TIP3 H256805 0.486 10.359 3.108 -0.8232 -0.8075 2.3742 33411TIP3 OH256806 2.683 4.233 3.457 0.5940 -0.1025 -0.3413 33411TIP3 H156807 2.660 4.169 3.525 -1.6040 0.6033 -0.3402 33411TIP3 H256808 2.682 4.317 3.502 0.8700 0.1990 -0.8911 33412TIP3 OH256809 0.479 1.218 12.214 0.1142 0.0176 0.1879 33412TIP3 H156810 0.547 1.283 12.196 1.0289 -0.5200 1.4602 33412TIP3 H256811 0.528 1.143 12.250 -1.1470 -0.3831 1.1379 33413TIP3 OH256812 6.455 11.053 10.973 -0.5817 -0.6138 -0.0447 33413TIP3 H156813 6.495 10.967 10.962 -1.8327 -1.3765 0.9730 33413TIP3 H256814 6.519 11.103 11.025 -0.5139 -1.4817 0.7376 33414TIP3 OH256815 8.387 3.353 12.560 -0.0654 0.4982 0.0459 33414TIP3 H156816 8.423 3.400 12.485 1.6410 -0.9260 -0.0972 33414TIP3 H256817 8.442 3.380 12.634 0.3012 -0.4476 0.1461 33415TIP3 OH256818 10.524 7.536 11.836 0.2435 0.0880 -0.5457 33415TIP3 H156819 10.493 7.539 11.746 0.2064 1.7764 -0.5104 33415TIP3 H256820 10.616 7.562 11.830 0.2149 0.3007 -0.0937 33416TIP3 OH256821 9.853 6.851 0.101 0.0321 0.8763 -0.3353 33416TIP3 H156822 9.819 6.900 0.175 -2.1861 -2.3311 1.0202 33416TIP3 H256823 9.936 6.814 0.133 0.0064 1.0013 -0.1226 33417TIP3 OH256824 10.266 8.832 11.341 -0.3244 0.2741 0.0372 33417TIP3 H156825 10.318 8.753 11.356 -0.7317 0.1662 0.9433 33417TIP3 H256826 10.320 8.904 11.375 -0.1388 0.3362 -0.3881 33418TIP3 OH256827 9.776 6.706 9.212 0.1571 0.2632 -0.6190 33418TIP3 H156828 9.796 6.623 9.171 -0.8485 0.0707 -0.7549 33418TIP3 H256829 9.746 6.762 9.141 1.2168 0.8832 -0.5931 33419TIP3 OH256830 6.742 5.164 2.779 -0.4479 -0.3519 0.7221 33419TIP3 H156831 6.685 5.241 2.790 0.1333 0.0346 1.1141 33419TIP3 H256832 6.684 5.094 2.751 -1.1529 -0.0229 1.3456 33420TIP3 OH256833 4.544 1.699 1.563 -0.0187 0.2522 0.1417 33420TIP3 H156834 4.634 1.720 1.538 -1.0532 2.5001 -2.0657 33420TIP3 H256835 4.511 1.780 1.602 -1.3229 -0.2940 0.1995 33421TIP3 OH256836 0.838 5.594 9.413 0.0363 0.0026 -0.5744 33421TIP3 H156837 0.913 5.593 9.473 0.0091 -1.0784 -0.5397 33421TIP3 H256838 0.863 5.658 9.346 -0.2823 1.8448 0.9871 33422TIP3 OH256839 1.948 11.490 3.856 -0.0654 -0.2789 0.3324 33422TIP3 H156840 1.865 11.459 3.893 0.5920 -2.3274 0.2432 33422TIP3 H256841 2.002 11.511 3.932 -0.3700 0.2790 0.4032 33423TIP3 OH256842 7.437 11.580 2.209 -0.2239 0.2788 -0.2333 33423TIP3 H156843 7.487 11.507 2.247 -0.4320 0.9879 1.5061 33423TIP3 H256844 7.363 11.538 2.167 0.3398 -0.6013 -0.3838 33424TIP3 OH256845 0.826 10.969 4.011 0.7828 0.0586 -0.3158 33424TIP3 H156846 0.914 10.991 3.979 0.2324 1.9665 -0.6294 33424TIP3 H256847 0.769 11.034 3.970 -0.5917 -0.2836 0.9783 33425TIP3 OH256848 3.875 7.561 9.547 0.0778 -0.3055 -0.3483 33425TIP3 H156849 3.808 7.627 9.527 0.0223 -0.8987 -2.2713 33425TIP3 H256850 3.944 7.610 9.592 -1.4235 0.3957 1.3342 33426TIP3 OH256851 5.054 1.115 0.953 -0.4956 0.1673 -0.1098 33426TIP3 H156852 5.129 1.106 0.895 -0.5809 -1.0500 -0.0445 33426TIP3 H256853 4.984 1.067 0.910 -0.5424 -0.8221 1.0214 33427TIP3 OH256854 3.257 5.619 11.455 0.0817 0.3348 -0.3194 33427TIP3 H156855 3.249 5.712 11.438 -0.6113 0.1822 -0.8376 33427TIP3 H256856 3.278 5.614 11.549 -1.0379 0.9625 -0.0185 33428TIP3 OH256857 8.569 6.560 1.125 -0.2494 0.3756 0.3664 33428TIP3 H156858 8.525 6.602 1.050 -2.1128 1.0882 1.7547 33428TIP3 H256859 8.606 6.480 1.089 -1.5727 0.4035 -1.2298 33429TIP3 OH256860 3.436 7.329 2.251 -0.1004 0.0217 -0.4863 33429TIP3 H156861 3.391 7.412 2.269 0.0685 -0.1263 0.6909 33429TIP3 H256862 3.522 7.355 2.219 0.5306 0.3533 1.3398 33430TIP3 OH256863 8.692 4.315 12.267 0.2517 -0.2515 0.0525 33430TIP3 H156864 8.642 4.381 12.218 -2.3832 -1.8227 0.4391 33430TIP3 H256865 8.749 4.274 12.202 0.8653 1.3701 -0.4873 33431TIP3 OH256866 1.935 8.443 9.178 0.1891 -0.3555 0.4858 33431TIP3 H156867 1.891 8.516 9.134 0.5886 -0.6170 -0.3700 33431TIP3 H256868 1.895 8.439 9.265 -0.3939 0.3765 0.2563 33432TIP3 OH256869 4.116 6.461 2.439 0.7316 -0.3112 -0.1761 33432TIP3 H156870 4.187 6.398 2.447 0.7094 -0.3318 -0.1455 33432TIP3 H256871 4.079 6.444 2.352 0.4941 -0.5818 -0.0208 33433TIP3 OH256872 0.279 1.114 11.272 0.1761 0.1759 -0.1562 33433TIP3 H156873 0.278 1.079 11.183 -2.5822 -0.8845 0.1968 33433TIP3 H256874 0.258 1.039 11.327 -2.0892 1.5616 0.9882 33434TIP3 OH256875 5.717 9.295 2.140 0.3654 -0.8153 0.1521 33434TIP3 H156876 5.690 9.317 2.229 0.5511 0.2668 -0.0467 33434TIP3 H256877 5.673 9.212 2.122 -0.9594 -0.2711 0.6914 33435TIP3 OH256878 1.221 10.885 11.550 0.4409 0.0501 0.1443 33435TIP3 H156879 1.211 10.838 11.468 -0.4759 0.8098 -0.1959 33435TIP3 H256880 1.300 10.939 11.538 -0.8047 1.7124 -1.0504 33436TIP3 OH256881 7.054 4.181 12.111 0.1240 0.1588 0.2428 33436TIP3 H156882 7.101 4.113 12.158 0.9158 -0.1675 -0.9697 33436TIP3 H256883 6.976 4.137 12.076 0.5305 -0.0888 -0.3676 33437TIP3 OH256884 6.300 1.923 9.956 0.0732 -0.1145 -0.0888 33437TIP3 H156885 6.206 1.914 9.940 -0.2919 0.6078 1.4506 33437TIP3 H256886 6.340 1.853 9.904 -1.4441 -1.5297 0.5520 33438TIP3 OH256887 8.712 0.808 4.706 -0.1738 -0.3433 -0.0247 33438TIP3 H156888 8.689 0.863 4.780 -2.4714 -0.2191 -0.7627 33438TIP3 H256889 8.784 0.854 4.663 -3.0855 3.2570 -1.6728 33439TIP3 OH256890 0.325 9.904 8.519 -0.1995 -0.4329 0.0184 33439TIP3 H156891 0.384 9.901 8.444 1.9355 -1.3583 1.6452 33439TIP3 H256892 0.303 9.812 8.536 2.0445 -0.6317 2.4600 33440TIP3 OH256893 5.062 4.662 3.531 0.3953 -0.1327 0.1765 33440TIP3 H156894 5.090 4.668 3.440 0.8168 -1.0142 0.2385 33440TIP3 H256895 5.139 4.629 3.578 -0.2246 -0.9802 0.6292 33441TIP3 OH256896 6.990 3.159 0.963 0.5239 -0.0253 -0.4790 33441TIP3 H156897 7.011 3.251 0.947 -0.1562 0.2343 0.1056 33441TIP3 H256898 6.934 3.135 0.889 0.2427 0.1863 -0.3346 33442TIP3 OH256899 0.939 11.739 9.254 -0.0553 -0.0283 0.7286 33442TIP3 H156900 0.932 11.808 9.321 0.3110 -0.9590 1.7650 33442TIP3 H256901 0.995 11.673 9.295 0.9860 -0.1983 -0.8953 33443TIP3 OH256902 1.703 8.528 1.749 0.4047 -0.3598 -0.0078 33443TIP3 H156903 1.665 8.449 1.712 0.7756 -0.4747 -0.1502 33443TIP3 H256904 1.756 8.564 1.678 0.6200 -0.2449 0.2108 33444TIP3 OH256905 9.572 4.448 12.385 0.1804 0.1636 -0.3438 33444TIP3 H156906 9.512 4.493 12.327 0.4603 1.5935 0.4370 33444TIP3 H256907 9.645 4.508 12.396 1.0618 -0.9253 -0.1007 33445TIP3 OH256908 5.029 8.056 11.838 -0.1294 0.3829 0.1635 33445TIP3 H156909 5.051 7.994 11.768 -2.2621 0.7051 -0.8775 33445TIP3 H256910 5.101 8.119 11.838 1.6805 -1.5857 0.7061 33446TIP3 OH256911 11.563 1.504 3.854 -0.1134 0.1585 0.0949 33446TIP3 H156912 11.627 1.439 3.883 -0.5321 -0.6976 -0.8561 33446TIP3 H256913 11.506 1.457 3.794 -0.7490 1.2808 -0.2143 33447TIP3 OH256914 2.894 8.877 9.179 0.5411 -0.0030 -0.0328 33447TIP3 H156915 2.878 8.883 9.084 -0.6050 -1.3402 0.0514 33447TIP3 H256916 2.945 8.797 9.190 0.4571 0.0149 0.5070 33448TIP3 OH256917 1.189 11.028 3.619 -0.0550 0.9037 -0.2074 33448TIP3 H156918 1.116 11.023 3.557 -1.4218 -0.2026 1.4012 33448TIP3 H256919 1.262 10.986 3.573 -0.7317 1.0415 -1.4492 33449TIP3 OH256920 1.511 8.113 3.116 -0.2527 0.0571 -0.5245 33449TIP3 H156921 1.574 8.167 3.068 1.0046 0.2597 1.2286 33449TIP3 H256922 1.489 8.042 3.057 0.2542 0.9534 -1.8296 33450TIP3 OH256923 6.769 3.536 8.573 0.2985 0.4675 -0.6051 33450TIP3 H156924 6.680 3.503 8.583 0.3436 0.7235 0.7810 33450TIP3 H256925 6.771 3.574 8.485 -1.0531 0.7799 -0.5164 33451TIP3 OH256926 2.778 1.035 4.140 -0.0752 0.1838 -0.7438 33451TIP3 H156927 2.685 1.028 4.159 0.1164 1.7374 0.9599 33451TIP3 H256928 2.820 0.981 4.207 0.3230 0.8029 -0.4880 33452TIP3 OH256929 0.778 0.905 1.821 0.8596 0.4500 0.0411 33452TIP3 H156930 0.841 0.977 1.826 0.4431 0.7504 1.6358 33452TIP3 H256931 0.829 0.830 1.792 1.8224 0.8335 0.7090 33453TIP3 OH256932 2.804 2.411 0.001 0.3927 -0.3720 -0.1910 33453TIP3 H156933 2.781 2.448 0.087 0.3103 -1.1354 0.1230 33453TIP3 H256934 2.899 2.401 0.004 0.5229 0.6315 -0.6161 33454TIP3 OH256935 2.582 0.304 12.023 -0.0327 -0.3687 -0.5878 33454TIP3 H156936 2.673 0.274 12.026 -0.0257 -0.4359 -1.2915 33454TIP3 H256937 2.554 0.305 12.115 -0.3613 -3.5272 -0.5400 33455TIP3 OH256938 5.740 9.798 12.290 0.2898 0.2299 -0.3244 33455TIP3 H156939 5.755 9.883 12.250 -0.0562 -0.1888 -1.3710 33455TIP3 H256940 5.803 9.794 12.362 -0.3217 1.7374 0.3249 33456TIP3 OH256941 5.714 5.843 2.894 0.3229 0.3938 -0.1913 33456TIP3 H156942 5.669 5.859 2.811 -1.9185 -2.0392 0.4321 33456TIP3 H256943 5.706 5.925 2.942 0.4713 1.4081 -1.8083 33457TIP3 OH256944 6.591 2.632 11.639 0.5360 -0.3616 0.1363 33457TIP3 H156945 6.519 2.681 11.600 0.4549 -1.8918 -1.7424 33457TIP3 H256946 6.616 2.684 11.716 -1.2693 1.1992 -0.2641 33458TIP3 OH256947 3.607 3.485 1.385 0.0725 -0.1423 0.5723 33458TIP3 H156948 3.548 3.473 1.311 -0.3706 -0.4809 0.9719 33458TIP3 H256949 3.686 3.522 1.347 -0.6440 0.9766 0.1161 33459TIP3 OH256950 7.673 3.006 9.438 0.3366 -0.4417 -0.0870 33459TIP3 H156951 7.578 3.012 9.430 0.5073 -0.3706 -2.5375 33459TIP3 H256952 7.687 2.959 9.521 -1.7807 0.3380 0.7603 33460TIP3 OH256953 3.095 3.782 1.835 -0.3849 -0.0735 0.5129 33460TIP3 H156954 3.003 3.792 1.863 -0.9517 -1.9399 -0.4936 33460TIP3 H256955 3.097 3.696 1.793 2.4532 -1.4229 3.0023 33461TIP3 OH256956 7.166 5.658 10.705 0.4888 0.2282 -0.3430 33461TIP3 H156957 7.147 5.568 10.732 -0.0888 0.4617 0.0443 33461TIP3 H256958 7.094 5.710 10.740 -0.0662 0.6188 -1.9592 33462TIP3 OH256959 4.736 9.447 8.665 0.1915 0.2255 -0.3639 33462TIP3 H156960 4.648 9.485 8.660 -0.6230 -1.4856 -0.0099 33462TIP3 H256961 4.721 9.352 8.664 2.0932 -0.1182 -1.0253 33463TIP3 OH256962 8.061 5.062 10.098 0.9914 0.1147 -0.3341 33463TIP3 H156963 7.971 5.043 10.125 0.7807 0.0744 -1.0543 33463TIP3 H256964 8.109 4.982 10.122 1.1748 0.7076 1.4769 33464TIP3 OH256965 5.986 8.617 0.577 0.3309 -0.0593 0.3354 33464TIP3 H156966 5.955 8.697 0.620 2.5502 -0.0044 2.0031 33464TIP3 H256967 5.946 8.546 0.628 0.7554 0.0053 0.7654 33465TIP3 OH256968 5.949 7.425 10.647 -0.3871 -0.3525 0.6764 33465TIP3 H156969 5.881 7.473 10.599 -0.1225 1.2201 1.7848 33465TIP3 H256970 6.030 7.448 10.601 -0.4386 -1.1795 0.1494 33466TIP3 OH256971 7.237 0.324 2.357 -0.3685 0.0906 -0.6909 33466TIP3 H156972 7.273 0.273 2.429 -1.7949 -0.6024 -0.4423 33466TIP3 H256973 7.187 0.261 2.305 -3.1197 1.3618 0.2345 33467TIP3 OH256974 0.511 7.565 9.425 0.1233 -0.0874 -0.4194 33467TIP3 H156975 0.447 7.616 9.474 0.3370 -1.1482 1.0168 33467TIP3 H256976 0.476 7.561 9.336 0.7315 3.6051 -0.9713 33468TIP3 OH256977 9.600 7.460 3.726 -0.1407 -0.2140 0.1241 33468TIP3 H156978 9.535 7.481 3.793 -1.0437 -0.0883 -0.7575 33468TIP3 H256979 9.663 7.404 3.770 1.0573 2.3697 1.9400 33469TIP3 OH256980 3.930 0.059 4.834 0.1630 -0.5028 0.0718 33469TIP3 H156981 3.885 0.114 4.899 -0.0754 -0.7044 0.0753 33469TIP3 H256982 4.021 0.057 4.865 0.4619 0.9489 -0.6204 33470TIP3 OH256983 3.924 10.525 0.180 0.1855 0.3254 0.4354 33470TIP3 H156984 3.849 10.497 0.232 -0.7934 -2.9817 -2.3323 33470TIP3 H256985 4.000 10.482 0.221 -0.6401 -2.6935 -0.8663 33471TIP3 OH256986 0.653 5.737 0.365 0.4052 -0.0329 -0.0696 33471TIP3 H156987 0.563 5.763 0.382 -0.2659 -1.0965 -1.6943 33471TIP3 H256988 0.706 5.791 0.424 -1.2577 0.8223 0.7017 33472TIP3 OH256989 4.723 9.759 0.223 0.7960 -0.2899 -0.5658 33472TIP3 H156990 4.794 9.768 0.285 -0.1053 3.8252 0.1462 33472TIP3 H256991 4.646 9.737 0.277 0.3238 1.7620 -0.3247 33473TIP3 OH256992 8.331 9.491 1.262 0.0787 0.4509 -0.2889 33473TIP3 H156993 8.370 9.515 1.347 -1.5858 -0.2824 0.7309 33473TIP3 H256994 8.374 9.409 1.239 0.6846 0.7535 -0.2729 33474TIP3 OH256995 5.895 2.978 2.812 -0.7286 -0.0012 -0.0449 33474TIP3 H156996 5.854 3.056 2.776 0.4838 0.3905 -0.6177 33474TIP3 H256997 5.944 2.940 2.739 -0.9973 -1.1049 0.3180 33475TIP3 OH256998 4.041 11.673 2.654 0.0908 0.4883 -0.3138 33475TIP3 H156999 4.120 11.667 2.707 -1.0515 0.3572 1.4661 33475TIP3 H257000 3.983 11.729 2.705 -2.3933 -2.4635 0.3938 33476TIP3 OH257001 10.300 0.859 11.947 0.6984 0.1039 0.0503 33476TIP3 H157002 10.304 0.769 11.915 -0.6824 -0.1129 0.4233 33476TIP3 H257003 10.391 0.889 11.946 1.2789 -1.5126 0.5352 33477TIP3 OH257004 9.994 9.109 11.204 -0.5741 0.0566 0.7579 33477TIP3 H157005 10.029 9.111 11.293 0.9174 2.1987 0.1943 33477TIP3 H257006 10.038 9.034 11.162 0.0185 0.0831 1.3237 33478TIP3 OH257007 11.394 3.150 11.144 -0.8370 -0.3019 -0.0724 33478TIP3 H157008 11.474 3.124 11.191 0.4518 1.9447 -0.8489 33478TIP3 H257009 11.325 3.098 11.185 1.1224 -3.1603 -0.0902 33479TIP3 OH257010 9.434 9.804 11.741 0.4468 0.3227 0.7703 33479TIP3 H157011 9.422 9.711 11.759 0.3004 0.7307 3.1595 33479TIP3 H257012 9.499 9.832 11.805 -0.2244 2.0621 0.7362 33480TIP3 OH257013 9.434 5.318 0.884 0.5695 0.2264 0.1906 33480TIP3 H157014 9.388 5.356 0.959 1.0608 -2.1175 1.7991 33480TIP3 H257015 9.373 5.328 0.811 -0.6793 1.0540 1.2937 33481TIP3 OH257016 11.441 1.956 10.116 -0.5207 0.0931 0.1117 33481TIP3 H157017 11.483 1.964 10.202 0.3192 1.7667 -0.4133 33481TIP3 H257018 11.478 2.028 10.064 -1.3162 -0.6329 -1.5328 33482TIP3 OH257019 0.491 5.446 1.393 0.1738 -0.0665 0.1535 33482TIP3 H157020 0.418 5.489 1.439 -0.8991 -1.5734 -0.0290 33482TIP3 H257021 0.480 5.470 1.301 -1.7106 -2.2706 -0.3025 33483TIP3 OH257022 8.947 1.199 1.413 0.0691 0.0703 0.7812 33483TIP3 H157023 8.900 1.212 1.331 1.4759 0.0589 -0.0559 33483TIP3 H257024 8.931 1.108 1.436 -0.3062 0.0649 0.5073 33484TIP3 OH257025 11.212 0.296 12.481 -0.3227 0.2113 0.4608 33484TIP3 H157026 11.126 0.254 12.482 -0.3756 0.3162 0.3636 33484TIP3 H257027 11.220 0.337 12.567 -0.3940 0.2500 0.4485 33485TIP3 OH257028 3.884 9.256 10.728 0.2762 0.5285 -0.7694 33485TIP3 H157029 3.921 9.269 10.641 1.5308 1.3731 -0.1304 33485TIP3 H257030 3.959 9.239 10.784 -0.3596 1.5823 0.4425 33486TIP3 OH257031 7.792 8.846 7.956 0.1803 0.2566 0.8603 33486TIP3 H157032 7.697 8.849 7.954 0.1833 0.4139 0.9745 33486TIP3 H257033 7.819 8.884 7.872 0.1131 -1.3358 0.0707 33487TIP3 OH257034 2.224 4.712 11.965 -0.1605 0.0729 -0.1298 33487TIP3 H157035 2.168 4.649 12.011 0.7402 0.4724 1.5774 33487TIP3 H257036 2.314 4.683 11.984 0.2671 1.5597 0.2479 33488TIP3 OH257037 11.770 5.910 10.561 -0.1599 -0.6608 -0.0889 33488TIP3 H157038 11.755 5.875 10.473 0.4902 -0.7080 -0.1824 33488TIP3 H257039 11.762 5.834 10.618 -1.3094 -0.5099 -0.0188 33489TIP3 OH257040 3.068 2.251 11.285 0.2771 -0.4311 0.0002 33489TIP3 H157041 2.998 2.282 11.342 1.3549 1.0710 0.5479 33489TIP3 H257042 3.066 2.156 11.295 -3.1917 -0.7115 -1.8076 33490TIP3 OH257043 6.735 9.543 10.493 -0.5137 -0.1258 0.3817 33490TIP3 H157044 6.759 9.585 10.576 -0.2130 0.2156 0.1222 33490TIP3 H257045 6.663 9.484 10.516 -2.9643 2.5894 0.2775 33491TIP3 OH257046 5.482 9.977 0.215 -0.1300 0.2809 0.5773 33491TIP3 H157047 5.488 10.005 0.124 -0.1759 3.6770 1.4905 33491TIP3 H257048 5.389 9.961 0.229 -0.1277 -0.2129 0.0416 33492TIP3 OH257049 7.430 3.497 10.464 -0.1253 -0.2353 0.2188 33492TIP3 H157050 7.346 3.481 10.508 -0.5010 1.8080 0.3482 33492TIP3 H257051 7.415 3.468 10.374 -1.3084 0.8911 0.0141 33493TIP3 OH257052 5.510 8.860 2.756 0.0282 0.0827 -0.2411 33493TIP3 H157053 5.583 8.887 2.811 1.3846 -0.5728 -1.6511 33493TIP3 H257054 5.437 8.917 2.783 1.1706 1.0737 0.8674 33494TIP3 OH257055 1.853 11.119 12.596 0.0272 -0.0388 -0.0527 33494TIP3 H157056 1.790 11.190 12.606 0.3475 0.1796 0.4590 33494TIP3 H257057 1.917 11.133 12.666 0.2381 -0.6827 -0.1034 33495TIP3 OH257058 6.075 9.785 10.307 0.0213 0.2649 0.9179 33495TIP3 H157059 6.158 9.752 10.272 -0.4733 1.3631 -1.4877 33495TIP3 H257060 6.100 9.857 10.365 0.7744 -0.0197 0.9528 33496TIP3 OH257061 10.966 3.664 12.932 -0.3104 -0.1095 -0.6114 33496TIP3 H157062 10.961 3.630 12.843 -1.7368 -0.1797 -0.5269 33496TIP3 H257063 10.879 3.701 12.949 0.3558 1.1245 0.2784 33497TIP3 OH257064 5.037 5.274 11.805 0.1139 -0.0817 -0.2179 33497TIP3 H157065 5.050 5.318 11.721 2.4338 2.2040 1.2037 33497TIP3 H257066 4.952 5.306 11.836 -0.0406 0.2784 -0.9923 33498TIP3 OH257067 10.356 3.998 2.220 0.1193 0.7369 -0.2555 33498TIP3 H157068 10.301 3.942 2.275 -0.5418 0.5287 -1.1089 33498TIP3 H257069 10.414 4.042 2.282 -1.0651 1.0394 0.6911 33499TIP3 OH257070 0.959 11.492 2.435 0.4706 -0.2571 0.5661 33499TIP3 H157071 0.990 11.456 2.518 -1.5265 -0.2021 1.3725 33499TIP3 H257072 0.878 11.445 2.417 0.8926 -0.3338 -1.4351 33500TIP3 OH257073 2.899 1.165 3.552 -0.1768 -0.1477 -0.5775 33500TIP3 H157074 2.823 1.135 3.503 1.5467 -0.8762 -3.0169 33500TIP3 H257075 2.972 1.158 3.490 2.0747 -0.4100 1.9040 33501TIP3 OH257076 11.354 2.039 0.534 0.0946 0.2015 0.4044 33501TIP3 H157077 11.401 1.979 0.591 -0.4064 1.4979 2.2880 33501TIP3 H257078 11.310 2.100 0.594 -0.0106 1.9982 -1.3862 33502TIP3 OH257079 3.919 10.535 9.483 0.2609 -0.1252 -0.1202 33502TIP3 H157080 3.904 10.482 9.405 -1.2570 1.0968 -0.7062 33502TIP3 H257081 4.003 10.578 9.468 -0.6069 1.1140 -1.7401 33503TIP3 OH257082 8.653 8.077 0.500 0.0694 -0.2606 -0.6540 33503TIP3 H157083 8.634 7.997 0.451 -1.0876 0.3361 -1.2217 33503TIP3 H257084 8.567 8.111 0.524 0.5883 -1.0879 2.8338 33504TIP3 OH257085 4.734 6.293 1.145 -0.2547 0.3352 0.2888 33504TIP3 H157086 4.746 6.295 1.240 -0.8310 0.6258 0.3619 33504TIP3 H257087 4.748 6.201 1.121 -0.3695 0.2095 0.6948 33505TIP3 OH257088 8.630 10.542 9.239 -0.3593 0.5377 0.0444 33505TIP3 H157089 8.721 10.552 9.266 0.3596 -1.0582 -1.4984 33505TIP3 H257090 8.619 10.605 9.167 0.1729 -0.5624 -1.0486 33506TIP3 OH257091 3.574 11.116 0.460 -0.4029 -0.3225 0.0673 33506TIP3 H157092 3.552 11.092 0.370 -1.2790 0.9237 -0.0791 33506TIP3 H257093 3.500 11.086 0.512 0.2290 -1.2982 0.4470 33507TIP3 OH257094 6.039 6.604 2.548 0.2308 -0.1149 0.6531 33507TIP3 H157095 6.022 6.538 2.481 3.0714 1.1001 -1.4475 33507TIP3 H257096 6.134 6.608 2.555 0.0842 1.9806 2.5538 33508TIP3 OH257097 8.102 11.629 9.503 -1.4758 -0.9444 0.2088 33508TIP3 H157098 8.085 11.640 9.410 -0.8505 0.3056 0.2250 33508TIP3 H257099 8.034 11.681 9.547 -0.6610 0.0200 0.3807 33509TIP3 OH257100 9.588 7.902 4.178 -0.4528 -0.5401 -0.1810 33509TIP3 H157101 9.532 7.935 4.108 2.3611 -0.6663 -2.6737 33509TIP3 H257102 9.642 7.976 4.204 -0.4665 -0.8710 0.8425 33510TIP3 OH257103 1.264 9.228 2.121 -0.3524 -0.3228 0.1244 33510TIP3 H157104 1.332 9.237 2.054 1.1963 -1.2853 1.4890 33510TIP3 H257105 1.183 9.251 2.076 0.6686 -0.6031 -1.9757 33511TIP3 OH257106 3.346 8.168 9.782 0.4338 -0.2221 0.0941 33511TIP3 H157107 3.359 8.186 9.875 0.8349 2.9987 -0.4713 33511TIP3 H257108 3.434 8.153 9.748 0.4813 0.3638 -0.0519 33512TIP3 OH257109 10.921 2.594 4.425 0.7711 0.5940 0.3040 33512TIP3 H157110 10.989 2.652 4.460 1.4835 -1.1734 2.0076 33512TIP3 H257111 10.963 2.509 4.417 -1.0492 -0.3907 0.6929 33513TIP3 OH257112 5.786 11.601 1.105 -0.2141 0.3109 0.1606 33513TIP3 H157113 5.723 11.543 1.148 0.4878 -1.4629 -1.1206 33513TIP3 H257114 5.846 11.626 1.176 0.1496 -1.4864 0.5452 33514TIP3 OH257115 4.327 1.822 10.670 -0.4497 0.0261 0.2087 33514TIP3 H157116 4.375 1.774 10.603 0.4045 1.6564 -0.4280 33514TIP3 H257117 4.235 1.803 10.652 -0.2234 0.1514 -1.2326 33515TIP3 OH257118 10.651 8.101 4.210 0.4361 0.8477 -0.5117 33515TIP3 H157119 10.629 8.167 4.277 1.4300 -1.1240 1.9353 33515TIP3 H257120 10.745 8.086 4.222 0.3050 -0.7294 -1.2563 33516TIP3 OH257121 2.513 0.808 9.629 -0.0125 0.4803 0.6590 33516TIP3 H157122 2.562 0.742 9.678 -0.1491 -2.0394 -2.3153 33516TIP3 H257123 2.422 0.798 9.659 0.2299 0.5721 1.4551 33517TIP3 OH257124 9.016 8.901 2.920 0.3934 0.1921 0.4758 33517TIP3 H157125 9.098 8.899 2.970 0.0569 -0.9971 1.0336 33517TIP3 H257126 9.007 8.813 2.885 -0.4711 0.4058 0.1224 33518TIP3 OH257127 4.671 1.217 1.454 0.3193 0.2112 0.2766 33518TIP3 H157128 4.697 1.309 1.450 1.6520 -0.1402 0.3273 33518TIP3 H257129 4.610 1.206 1.381 -1.4452 1.5739 1.4590 33519TIP3 OH257130 3.124 0.045 1.039 -0.3777 -0.4313 0.1952 33519TIP3 H157131 3.061 -0.027 1.043 -2.0008 0.9287 0.3662 33519TIP3 H257132 3.210 0.002 1.035 -1.3217 -2.3735 -0.6940 33520TIP3 OH257133 6.401 6.825 2.073 0.2338 -0.4054 -0.2054 33520TIP3 H157134 6.434 6.901 2.025 -0.0877 0.9341 1.5782 33520TIP3 H257135 6.335 6.861 2.132 -1.2417 -2.3666 -0.5473 33521TIP3 OH257136 9.972 9.249 2.726 0.7782 0.2343 -0.6259 33521TIP3 H157137 9.948 9.341 2.737 -0.2906 -0.1809 0.8231 33521TIP3 H257138 10.027 9.248 2.648 1.0348 2.1368 -0.5288 33522TIP3 OH257139 7.361 1.042 0.483 0.1667 -0.2148 0.3920 33522TIP3 H157140 7.408 1.126 0.486 -0.2730 0.0406 0.2414 33522TIP3 H257141 7.409 0.986 0.544 0.4806 0.1422 0.4787 33523TIP3 OH257142 0.567 10.450 0.287 -0.3459 0.4357 -0.1778 33523TIP3 H157143 0.628 10.521 0.265 0.6366 -0.3892 -0.1688 33523TIP3 H257144 0.570 10.445 0.383 1.1327 -0.9097 -0.2543 33524TIP3 OH257145 10.215 3.231 11.290 -0.1148 1.1577 -0.3037 33524TIP3 H157146 10.142 3.168 11.292 -1.1207 2.2929 -0.1929 33524TIP3 H257147 10.283 3.186 11.239 -1.3436 0.5258 -1.4793 33525TIP3 OH257148 1.942 1.295 10.942 -0.4086 -0.0561 -0.5420 33525TIP3 H157149 1.861 1.284 10.992 -0.6303 0.4112 -0.7984 33525TIP3 H257150 2.007 1.246 10.992 -0.5377 0.7538 0.4405 33526TIP3 OH257151 8.029 2.315 1.054 0.5370 0.0234 0.6737 33526TIP3 H157152 8.027 2.410 1.060 1.0959 0.1026 -0.1344 33526TIP3 H257153 8.122 2.294 1.048 0.3909 -0.5236 0.2227 33527TIP3 OH257154 9.649 0.291 0.663 0.2308 0.0068 0.3006 33527TIP3 H157155 9.728 0.324 0.706 0.4877 -0.0454 -0.1290 33527TIP3 H257156 9.621 0.362 0.606 0.1682 -0.1084 0.1875 33528TIP3 OH257157 1.080 2.310 1.980 0.3205 -0.0073 -0.0917 33528TIP3 H157158 0.995 2.316 2.024 0.4851 0.2731 0.1856 33528TIP3 H257159 1.144 2.336 2.046 0.2883 4.5882 -1.5287 33529TIP3 OH257160 0.942 6.901 12.050 0.0808 -0.0931 -0.4341 33529TIP3 H157161 0.956 6.962 11.978 -1.1779 0.7653 0.0230 33529TIP3 H257162 1.029 6.892 12.091 0.5927 0.1857 -1.4231 33530TIP3 OH257163 10.860 1.465 3.251 -0.7685 -0.2357 0.9090 33530TIP3 H157164 10.894 1.411 3.322 0.0853 0.5113 1.0931 33530TIP3 H257165 10.925 1.456 3.181 -1.3744 -0.6109 0.3889 33531TIP3 OH257166 2.586 8.357 2.188 0.0623 -0.3751 -0.2400 33531TIP3 H157167 2.550 8.395 2.268 0.0205 -0.3992 -0.2473 33531TIP3 H257168 2.619 8.271 2.214 3.6803 1.1062 0.6744 33532TIP3 OH257169 3.355 11.629 2.476 0.0013 -0.2572 0.2268 33532TIP3 H157170 3.316 11.715 2.458 2.8553 0.8775 -1.1527 33532TIP3 H257171 3.282 11.576 2.508 -1.8622 2.6840 1.2775 33533TIP3 OH257172 7.712 6.007 10.964 -0.1171 -0.3688 0.0894 33533TIP3 H157173 7.783 5.958 11.005 -0.7948 -0.6839 0.9186 33533TIP3 H257174 7.685 5.952 10.891 0.5463 -0.2054 -0.2850 33534TIP3 OH257175 8.643 3.383 0.642 0.3227 0.0720 -0.2506 33534TIP3 H157176 8.734 3.368 0.669 -0.5229 -1.0946 2.2241 33534TIP3 H257177 8.597 3.303 0.667 -1.8663 1.6190 0.9929 33535TIP3 OH257178 4.473 9.053 12.833 0.0938 0.0941 0.4844 33535TIP3 H157179 4.483 9.081 12.924 2.3954 1.5188 -0.1167 33535TIP3 H257180 4.438 9.129 12.787 -2.8942 -1.1826 0.3902 33536TIP3 OH257181 10.051 5.322 10.491 0.3086 -0.0382 -0.5954 33536TIP3 H157182 9.992 5.300 10.562 -0.3001 0.2816 -0.9877 33536TIP3 H257183 10.038 5.252 10.426 -0.2673 0.4639 -1.0406 33537TIP3 OH257184 9.563 0.875 10.057 0.3910 0.1989 0.1886 33537TIP3 H157185 9.604 0.939 10.116 0.0487 0.0233 0.6311 33537TIP3 H257186 9.619 0.798 10.063 1.0258 0.5829 -0.6539 33538TIP3 OH257187 9.995 6.369 4.297 0.5448 -0.3266 -0.5687 33538TIP3 H157188 9.934 6.440 4.276 -2.6305 -1.9713 2.2539 33538TIP3 H257189 10.043 6.401 4.373 0.8620 -0.3039 -0.7771 33539TIP3 OH257190 5.696 6.804 8.762 0.0877 0.3835 0.4004 33539TIP3 H157191 5.653 6.718 8.770 0.4733 0.3307 2.7112 33539TIP3 H257192 5.738 6.802 8.676 -0.4198 -1.5026 0.1424 33540TIP3 OH257193 1.849 6.153 12.954 -0.4439 0.0103 0.5033 33540TIP3 H157194 1.903 6.074 12.956 -1.2836 -0.6091 -0.5386 33540TIP3 H257195 1.900 6.216 12.903 -0.4336 -0.3629 0.0558 33541TIP3 OH257196 3.916 10.030 12.337 0.4248 0.3944 -0.1329 33541TIP3 H157197 3.921 10.022 12.433 0.5362 -0.3464 -0.1978 33541TIP3 H257198 3.967 9.955 12.304 0.9091 0.9933 -0.7742 33542TIP3 OH257199 10.288 7.663 3.179 -0.1876 0.1555 -0.1193 33542TIP3 H157200 10.231 7.613 3.238 -1.2444 2.9791 1.4504 33542TIP3 H257201 10.228 7.720 3.130 1.0921 1.6636 -0.0139 33543TIP3 OH257202 8.741 6.100 11.458 -0.0546 0.8189 0.1208 33543TIP3 H157203 8.721 6.011 11.485 0.4533 0.6772 0.0374 33543TIP3 H257204 8.812 6.128 11.516 0.1657 0.9698 -0.2147 33544TIP3 OH257205 9.749 9.215 9.166 -0.0794 0.3542 -0.0851 33544TIP3 H157206 9.817 9.282 9.172 -0.1977 0.4689 -0.0254 33544TIP3 H257207 9.728 9.211 9.072 0.1663 0.1601 -0.1328 33545TIP3 OH257208 8.193 11.795 3.941 0.8105 -0.0724 -0.6617 33545TIP3 H157209 8.134 11.761 3.874 1.4948 -0.8844 -0.8558 33545TIP3 H257210 8.176 11.739 4.017 0.4410 0.4921 -0.3173 33546TIP3 OH257211 9.091 10.862 3.704 0.1380 -0.3210 -0.5565 33546TIP3 H157212 9.025 10.898 3.644 -0.4297 -0.1235 0.1648 33546TIP3 H257213 9.077 10.910 3.786 0.9501 -0.5322 -0.2877 33547TIP3 OH257214 0.780 11.833 12.472 -0.1736 0.6228 -0.1655 33547TIP3 H157215 0.719 11.838 12.545 0.4193 -0.9662 0.4720 33547TIP3 H257216 0.867 11.828 12.513 0.2675 0.9718 -1.0129 33548TIP3 OH257217 9.602 7.591 11.156 -0.0548 0.5457 -0.0344 33548TIP3 H157218 9.626 7.571 11.066 1.0341 3.9029 -0.6637 33548TIP3 H257219 9.534 7.658 11.148 1.0683 1.9646 1.5474 33549TIP3 OH257220 2.613 5.746 2.685 0.7328 0.4923 0.4544 33549TIP3 H157221 2.657 5.815 2.636 1.2679 0.6927 1.1865 33549TIP3 H257222 2.664 5.667 2.666 0.3542 0.3695 -0.0742 33550TIP3 OH257223 6.058 8.170 9.449 -0.0084 0.4962 -0.0194 33550TIP3 H157224 6.126 8.151 9.514 0.5278 -0.4611 -0.8168 33550TIP3 H257225 6.105 8.212 9.377 -0.2746 -0.0658 -0.5275 33551TIP3 OH257226 2.143 2.377 3.429 0.2701 -0.5206 -0.1482 33551TIP3 H157227 2.105 2.300 3.386 -0.4520 -0.7615 0.8858 33551TIP3 H257228 2.236 2.355 3.438 0.3334 -0.6881 -1.0744 33552TIP3 OH257229 6.113 4.607 12.281 -0.2290 0.5610 0.2032 33552TIP3 H157230 6.197 4.649 12.303 -0.1816 -0.9294 3.5360 33552TIP3 H257231 6.050 4.679 12.279 0.6532 1.3811 0.7762 33553TIP3 OH257232 9.233 9.576 4.029 0.2202 -0.1685 0.0782 33553TIP3 H157233 9.162 9.516 4.007 -0.5684 1.6076 -2.8237 33553TIP3 H257234 9.196 9.632 4.097 -1.8915 1.6659 -2.3738 33554TIP3 OH257235 3.706 1.916 10.568 -0.1634 0.1141 -0.3078 33554TIP3 H157236 3.649 1.987 10.541 -1.2055 0.2636 2.0183 33554TIP3 H257237 3.662 1.836 10.539 -0.3979 0.3103 -0.4902 33555TIP3 OH257238 5.145 1.113 10.929 0.1271 0.1281 -0.2720 33555TIP3 H157239 5.107 1.189 10.973 0.6834 1.0398 -1.3110 33555TIP3 H257240 5.232 1.143 10.901 1.0179 -1.4052 0.6968 33556TIP3 OH257241 3.702 4.828 12.147 0.0514 -0.3112 0.0920 33556TIP3 H157242 3.691 4.831 12.052 2.8215 -0.5305 -0.3158 33556TIP3 H257243 3.612 4.827 12.181 -1.0332 -0.4790 -2.4989 33557TIP3 OH257244 9.535 8.306 8.188 0.2852 0.3679 0.2498 33557TIP3 H157245 9.450 8.292 8.146 1.4877 -2.0464 -1.7330 33557TIP3 H257246 9.528 8.391 8.231 -2.8670 0.5626 -0.4143 33558TIP3 OH257247 8.539 3.216 10.229 -0.3437 -0.2724 1.1350 33558TIP3 H157248 8.567 3.130 10.259 1.1293 0.4217 1.8253 33558TIP3 H257249 8.559 3.275 10.301 1.1232 1.0574 -0.2874 33559TIP3 OH257250 9.688 0.518 9.156 0.5029 0.1545 -0.1480 33559TIP3 H157251 9.623 0.543 9.222 0.3935 -1.4741 0.4305 33559TIP3 H257252 9.694 0.593 9.098 -1.0899 0.7748 0.4217 33560TIP3 OH257253 5.776 7.520 3.827 0.6008 -0.1854 -0.2432 33560TIP3 H157254 5.848 7.559 3.877 0.9446 -0.9338 -0.1337 33560TIP3 H257255 5.789 7.552 3.738 0.0599 1.0577 0.1004 33561TIP3 OH257256 6.364 9.051 0.801 -0.3320 -0.0558 -0.3674 33561TIP3 H157257 6.405 9.038 0.887 -0.8090 -1.9363 -0.3649 33561TIP3 H257258 6.415 9.120 0.760 1.1965 -0.5235 0.6608 33562TIP3 OH257259 8.855 4.796 9.485 0.0047 0.2301 0.4296 33562TIP3 H157260 8.782 4.770 9.429 1.1711 -1.3464 -0.4446 33562TIP3 H257261 8.878 4.884 9.455 -0.0001 -0.2159 -0.9847 33563TIP3 OH257262 7.963 2.846 2.997 -0.0675 0.5984 0.7127 33563TIP3 H157263 8.002 2.864 3.082 0.7253 -0.5169 0.6074 33563TIP3 H257264 8.021 2.781 2.957 -0.9401 0.4049 -0.2857 33564TIP3 OH257265 9.895 9.624 1.362 -0.7123 0.0577 0.4767 33564TIP3 H157266 9.971 9.682 1.372 0.9088 -2.0887 1.3546 33564TIP3 H257267 9.820 9.682 1.368 0.8249 2.1105 0.9319 33565TIP3 OH257268 3.869 0.803 1.103 0.3919 -0.1592 -0.4356 33565TIP3 H157269 3.860 0.883 1.154 -0.3276 -0.6259 0.1971 33565TIP3 H257270 3.963 0.793 1.090 0.6253 -0.1625 1.0368 33566TIP3 OH257271 4.745 8.003 3.945 0.2079 -0.2690 0.3845 33566TIP3 H157272 4.807 7.943 3.986 0.8093 0.3301 0.3641 33566TIP3 H257273 4.790 8.087 3.943 -0.2639 -0.0198 -0.4345 33567TIP3 OH257274 1.387 1.019 0.941 0.4567 -0.2898 0.4993 33567TIP3 H157275 1.354 0.942 0.988 0.0360 -0.1342 0.4640 33567TIP3 H257276 1.475 0.994 0.913 -0.2031 -1.2952 -0.7713 33568TIP3 OH257277 1.715 6.052 10.950 -0.0891 -0.5826 0.0528 33568TIP3 H157278 1.662 6.005 10.886 -0.0332 0.8470 -1.1005 33568TIP3 H257279 1.681 6.142 10.947 2.0836 0.2949 -0.4218 33569TIP3 OH257280 10.358 9.370 9.182 0.1034 0.3468 0.3681 33569TIP3 H157281 10.409 9.416 9.115 1.2077 1.3062 1.8022 33569TIP3 H257282 10.421 9.353 9.252 -0.9933 -0.7403 1.1236 33570TIP3 OH257283 6.362 2.312 3.136 0.3177 0.4352 -0.0469 33570TIP3 H157284 6.355 2.217 3.127 0.7052 0.3889 0.1147 33570TIP3 H257285 6.278 2.346 3.104 -0.4968 -0.0618 1.4721 33571TIP3 OH257286 8.305 8.401 0.414 -0.3371 0.3345 -0.3587 33571TIP3 H157287 8.382 8.430 0.463 0.1381 -1.0015 -0.2687 33571TIP3 H257288 8.339 8.339 0.350 -1.2023 0.6108 -1.1103 33572TIP3 OH257289 8.368 1.094 9.337 0.2979 -0.2208 -0.8401 33572TIP3 H157290 8.308 1.046 9.280 -0.6763 -1.8950 1.4400 33572TIP3 H257291 8.326 1.092 9.423 2.3254 1.0147 0.2527 33573TIP3 OH257292 3.955 11.729 11.588 -0.0891 -0.6582 -0.1552 33573TIP3 H157293 4.037 11.775 11.571 -0.7334 1.6118 2.1916 33573TIP3 H257294 3.966 11.691 11.675 -0.9980 -1.6295 -0.4455 33574TIP3 OH257295 4.607 10.898 2.441 -0.2803 0.8721 0.3413 33574TIP3 H157296 4.634 10.942 2.521 0.3310 -0.8420 1.1267 33574TIP3 H257297 4.518 10.928 2.426 -0.7030 0.6002 2.1310 33575TIP3 OH257298 0.144 11.331 11.916 0.7986 -0.0124 -0.2718 33575TIP3 H157299 0.051 11.311 11.908 0.2308 0.9837 2.6955 33575TIP3 H257300 0.147 11.422 11.944 2.8742 0.8984 -3.0229 33576TIP3 OH257301 11.141 2.716 10.883 0.0718 0.3617 -0.6092 33576TIP3 H157302 11.141 2.754 10.971 0.6066 -1.1027 0.0649 33576TIP3 H257303 11.049 2.702 10.862 -0.1197 1.7993 -0.7857 33577TIP3 OH257304 3.645 7.880 3.697 -0.3205 -0.5010 -0.3479 33577TIP3 H157305 3.731 7.845 3.675 0.3334 0.9605 -0.2498 33577TIP3 H257306 3.584 7.833 3.640 0.2706 -2.8830 0.8481 33578TIP3 OH257307 7.364 4.290 1.095 0.1345 -0.4265 0.4261 33578TIP3 H157308 7.300 4.220 1.106 0.9300 -1.2629 -0.2043 33578TIP3 H257309 7.314 4.370 1.111 -1.3382 -0.9810 -1.1019 33579TIP3 OH257310 9.413 4.750 12.156 -0.0592 0.1807 -0.0663 33579TIP3 H157311 9.374 4.675 12.200 -0.1966 0.5123 0.3830 33579TIP3 H257312 9.429 4.720 12.067 0.8450 -0.7189 0.3745 33580TIP3 OH257313 2.990 4.989 2.687 0.0069 0.3351 0.0595 33580TIP3 H157314 2.895 4.981 2.680 -0.3661 2.1549 2.1660 33580TIP3 H257315 3.005 5.079 2.714 2.4436 0.4205 -1.2961 33581TIP3 OH257316 10.538 5.712 1.969 -0.2536 0.1725 -0.2310 33581TIP3 H157317 10.477 5.759 2.025 -0.6529 -0.4883 -0.1055 33581TIP3 H257318 10.569 5.639 2.023 -0.8467 -0.6265 -0.9537 33582TIP3 OH257319 8.295 11.758 1.486 0.2422 0.1254 -0.1396 33582TIP3 H157320 8.261 11.677 1.449 1.6531 -0.0618 -1.1298 33582TIP3 H257321 8.390 11.754 1.470 0.5023 1.4512 0.8133 33583TIP3 OH257322 2.342 4.835 0.894 0.2830 -0.5008 0.3601 33583TIP3 H157323 2.371 4.756 0.941 0.7235 -0.9992 -0.7169 33583TIP3 H257324 2.324 4.804 0.805 -2.9394 -0.1032 0.7477 33584TIP3 OH257325 2.110 2.235 10.789 -0.2897 0.0902 0.5468 33584TIP3 H157326 2.081 2.145 10.777 2.1765 -0.8238 0.9499 33584TIP3 H257327 2.114 2.271 10.700 0.2786 -0.7384 0.2306 33585TIP3 OH257328 0.023 1.909 9.625 -0.1574 0.3927 0.5004 33585TIP3 H157329 -0.041 1.845 9.656 0.5456 -0.6480 -0.1239 33585TIP3 H257330 0.091 1.910 9.692 -0.7741 1.4583 1.1360 33586TIP3 OH257331 9.231 1.508 4.732 0.2513 -0.2608 -0.5646 33586TIP3 H157332 9.151 1.561 4.733 -1.1315 -2.0513 -3.5415 33586TIP3 H257333 9.269 1.522 4.645 0.8944 -2.5895 -0.7340 33587TIP3 OH257334 8.912 1.272 10.428 -0.5377 -0.2727 -0.8969 33587TIP3 H157335 8.985 1.211 10.435 0.7539 1.3486 1.1958 33587TIP3 H257336 8.861 1.240 10.354 0.8303 -3.0067 -0.7995 33588TIP3 OH257337 2.560 9.362 10.939 0.1596 0.0487 -0.1613 33588TIP3 H157338 2.522 9.389 11.022 -0.8860 0.2361 -0.6811 33588TIP3 H257339 2.609 9.439 10.909 -0.0943 0.2473 -0.0745 33589TIP3 OH257340 2.914 0.544 12.084 -0.2006 0.2132 -0.2012 33589TIP3 H157341 2.835 0.549 12.137 -0.4332 -0.2134 -0.5088 33589TIP3 H257342 2.939 0.636 12.069 -1.9624 0.4618 -2.0696 33590TIP3 OH257343 3.956 10.194 11.296 0.2764 0.4869 -0.1899 33590TIP3 H157344 3.864 10.185 11.272 0.3370 0.0340 -0.2631 33590TIP3 H257345 3.997 10.236 11.220 0.2131 0.2784 -0.3412 33591TIP3 OH257346 7.813 4.240 10.724 -0.4175 -0.1794 0.5711 33591TIP3 H157347 7.792 4.316 10.779 -0.2156 -0.6014 1.2517 33591TIP3 H257348 7.805 4.272 10.634 0.5091 0.8879 0.8444 33592TIP3 OH257349 10.117 0.704 2.082 -0.3502 -0.4713 -0.7833 33592TIP3 H157350 10.210 0.724 2.091 -0.1279 -2.1421 1.4244 33592TIP3 H257351 10.109 0.664 1.996 1.3125 -1.8783 -0.3338 33593TIP3 OH257352 5.682 11.150 0.878 0.1041 -0.8270 -0.3217 33593TIP3 H157353 5.681 11.057 0.853 -1.7748 -1.2143 0.9619 33593TIP3 H257354 5.618 11.191 0.820 0.0509 -0.5772 -0.0855 33594TIP3 OH257355 9.913 5.338 2.945 0.0791 0.0059 0.1250 33594TIP3 H157356 9.884 5.286 3.020 0.8833 1.3479 1.4378 33594TIP3 H257357 9.833 5.375 2.909 -0.4989 -1.9638 -0.7616 33595TIP3 OH257358 2.522 0.753 8.987 0.7693 -0.1823 -0.5976 33595TIP3 H157359 2.574 0.827 9.017 -0.1579 0.3734 -0.3362 33595TIP3 H257360 2.519 0.762 8.892 1.7318 -0.6209 -0.6832 33596TIP3 OH257361 11.799 2.882 4.908 0.1597 0.0334 0.1508 33596TIP3 H157362 11.819 2.796 4.946 -1.2098 0.0814 1.0327 33596TIP3 H257363 11.714 2.905 4.944 -0.2825 1.0075 -1.4125 33597TIP3 OH257364 0.148 0.306 4.596 0.2866 0.2940 0.0902 33597TIP3 H157365 0.094 0.241 4.641 -0.2828 -0.0526 -1.0548 33597TIP3 H257366 0.229 0.260 4.574 -0.9527 -0.7548 -2.6358 33598TIP3 OH257367 2.437 5.068 12.917 0.2827 0.8129 0.4845 33598TIP3 H157368 2.380 5.139 12.945 0.3450 0.8201 0.5938 33598TIP3 H257369 2.498 5.110 12.855 0.1523 0.7981 0.3452 33599TIP3 OH257370 8.329 11.321 10.208 -0.3745 0.1168 0.2063 33599TIP3 H157371 8.395 11.304 10.141 0.3679 -0.6485 1.0914 33599TIP3 H257372 8.345 11.410 10.237 -0.3508 0.2596 -0.2418 33600TIP3 OH257373 4.703 0.162 1.183 0.1763 0.1960 -0.3120 33600TIP3 H157374 4.689 0.157 1.089 -3.8873 1.0647 0.0628 33600TIP3 H257375 4.658 0.084 1.218 -0.0207 0.8582 0.9842 33601TIP3 OH257376 0.801 5.622 1.519 -0.3121 0.9374 -0.2756 33601TIP3 H157377 0.794 5.543 1.466 0.0692 -0.5201 1.7000 33601TIP3 H257378 0.718 5.668 1.506 -0.7007 0.0126 -1.1803 33602TIP3 OH257379 9.397 0.501 2.471 -0.4330 0.4782 0.0351 33602TIP3 H157380 9.303 0.517 2.471 -0.7678 -0.8677 -2.6292 33602TIP3 H257381 9.410 0.433 2.536 -1.3520 0.4637 0.2150 33603TIP3 OH257382 5.065 4.984 11.509 0.4585 0.1722 -0.5424 33603TIP3 H157383 5.062 4.930 11.588 -0.0994 -0.1276 -0.7674 33603TIP3 H257384 5.122 4.936 11.449 -1.2091 -0.9457 -1.2990 33604TIP3 OH257385 5.805 5.280 10.602 -0.1533 -0.4136 0.0249 33604TIP3 H157386 5.826 5.249 10.690 -0.1856 0.3962 0.3297 33604TIP3 H257387 5.849 5.365 10.596 -2.4658 0.9008 0.3390 33605TIP3 OH257388 8.156 0.837 2.318 0.5188 -0.3729 -0.2549 33605TIP3 H157389 8.151 0.931 2.331 0.0402 -0.6499 1.9024 33605TIP3 H257390 8.249 0.817 2.326 0.5817 -0.1345 -0.3696 33606TIP3 OH257391 8.113 6.748 3.096 0.1624 0.0831 -0.2156 33606TIP3 H157392 8.141 6.770 3.007 0.4430 0.0656 -0.1327 33606TIP3 H257393 8.055 6.820 3.121 -0.6759 -0.3872 -0.7592 33607TIP3 OH257394 11.640 5.124 3.342 -0.1630 0.0137 -0.1484 33607TIP3 H157395 11.573 5.193 3.341 0.7156 0.8913 0.2888 33607TIP3 H257396 11.592 5.044 3.363 -1.4249 0.2355 -1.9286 33608TIP3 OH257397 0.718 2.884 3.427 -0.7673 -0.2742 -0.5426 33608TIP3 H157398 0.786 2.825 3.458 -0.5704 0.0282 -0.4014 33608TIP3 H257399 0.643 2.826 3.410 0.2296 -0.9758 -2.9949 33609TIP3 OH257400 10.503 0.812 10.425 0.0100 0.2752 0.3976 33609TIP3 H157401 10.494 0.906 10.441 0.9178 0.4427 -0.0285 33609TIP3 H257402 10.557 0.806 10.347 -0.8881 -0.5971 -0.1801 33610TIP3 OH257403 1.726 7.577 4.668 0.1526 -0.3960 0.4834 33610TIP3 H157404 1.747 7.615 4.754 -3.7499 0.2109 1.3783 33610TIP3 H257405 1.801 7.598 4.613 2.8349 -0.8060 3.6995 33611TIP3 OH257406 11.158 9.640 10.894 -0.2047 -0.1215 0.1468 33611TIP3 H157407 11.081 9.597 10.930 -0.5176 1.2298 1.1856 33611TIP3 H257408 11.224 9.633 10.963 0.4438 -0.7943 -0.5230 33612TIP3 OH257409 9.952 10.388 12.877 -0.0027 0.9466 0.1560 33612TIP3 H157410 9.971 10.457 12.814 1.0269 -0.0830 -0.6879 33612TIP3 H257411 10.037 10.348 12.895 -0.5898 -0.1286 0.6022 33613TIP3 OH257412 6.580 10.033 13.028 0.3307 0.3209 -0.1128 33613TIP3 H157413 6.550 9.949 12.992 -0.5255 0.8471 -0.6437 33613TIP3 H257414 6.561 10.097 12.960 -2.2474 1.5163 1.5593 33614TIP3 OH257415 10.496 8.016 12.022 -0.3772 0.3965 -0.1383 33614TIP3 H157416 10.474 7.942 12.079 -1.0169 0.5134 -0.2179 33614TIP3 H257417 10.417 8.029 11.970 0.3218 0.0517 -1.3151 33615TIP3 OH257418 5.488 1.720 0.245 0.2928 -0.3715 0.1135 33615TIP3 H157419 5.440 1.644 0.212 0.6605 -0.2817 -0.6350 33615TIP3 H257420 5.579 1.705 0.219 0.2789 0.5901 -0.5408 33616TIP3 OH257421 3.924 9.939 3.496 -0.0696 -0.2943 0.0734 33616TIP3 H157422 3.970 9.966 3.575 0.4167 1.9859 -0.9297 33616TIP3 H257423 3.989 9.947 3.426 -1.2517 0.5380 -0.9756 33617TIP3 OH257424 3.148 9.516 1.452 0.1722 -0.6228 -0.5494 33617TIP3 H157425 3.151 9.430 1.410 1.6054 0.2816 -2.4178 33617TIP3 H257426 3.090 9.568 1.396 -0.6297 -0.3039 0.5269 33618TIP3 OH257427 0.788 0.180 11.946 -0.6441 -0.2601 -0.0435 33618TIP3 H157428 0.869 0.169 11.996 -1.6357 1.7073 2.1503 33618TIP3 H257429 0.743 0.096 11.956 0.6170 -1.0242 -0.4557 33619TIP3 OH257430 0.273 2.154 1.995 0.3534 0.2470 0.1206 33619TIP3 H157431 0.188 2.189 2.021 0.5603 0.7900 0.0843 33619TIP3 H257432 0.260 2.124 1.905 0.7164 2.2437 -0.6526 33620TIP3 OH257433 11.460 0.531 8.530 -0.3070 -0.6680 -0.2543 33620TIP3 H157434 11.439 0.624 8.536 -0.3003 -0.5245 -1.9583 33620TIP3 H257435 11.488 0.518 8.439 1.6098 -1.9488 0.4532 33621TIP3 OH257436 11.046 2.154 12.237 -0.0619 0.1434 -0.6707 33621TIP3 H157437 11.062 2.083 12.300 -0.9946 0.4649 -0.0452 33621TIP3 H257438 10.975 2.205 12.276 -0.7550 0.2836 -2.0531 33622TIP3 OH257439 2.039 0.106 9.220 -0.3632 0.2429 0.3054 33622TIP3 H157440 2.074 0.131 9.135 0.9428 3.2058 1.5674 33622TIP3 H257441 1.967 0.045 9.200 0.1921 0.4488 -2.8228 33623TIP3 OH257442 1.762 2.641 11.962 -0.7878 0.1815 0.5981 33623TIP3 H157443 1.827 2.659 11.894 -0.2228 1.1181 1.3490 33623TIP3 H257444 1.761 2.721 12.016 0.2030 -1.2006 2.8246 33624TIP3 OH257445 1.798 7.427 0.685 0.8467 0.3932 0.0355 33624TIP3 H157446 1.838 7.341 0.671 0.3338 0.2684 -0.7363 33624TIP3 H257447 1.707 7.406 0.710 1.2521 0.6619 1.9097 33625TIP3 OH257448 7.494 9.816 2.284 -0.0628 0.0958 -0.0599 33625TIP3 H157449 7.542 9.886 2.239 -1.1000 0.6759 -0.3053 33625TIP3 H257450 7.402 9.837 2.269 -0.4254 -0.2168 1.5491 33626TIP3 OH257451 9.398 6.047 4.702 0.0004 -0.1661 -0.4933 33626TIP3 H157452 9.389 5.955 4.679 0.2138 0.0289 -1.3993 33626TIP3 H257453 9.375 6.051 4.794 -0.5063 -1.0458 -0.5716 33627TIP3 OH257454 4.861 0.064 0.544 -0.0583 0.0702 -0.7295 33627TIP3 H157455 4.804 0.012 0.600 0.7771 -0.3034 -0.2181 33627TIP3 H257456 4.937 0.009 0.528 0.8137 1.0954 -0.2433 33628TIP3 OH257457 4.303 0.306 12.016 -0.3198 0.6105 0.5952 33628TIP3 H157458 4.377 0.245 12.008 0.5036 1.4501 1.6403 33628TIP3 H257459 4.226 0.251 12.000 0.4836 -0.3988 0.0489 33629TIP3 OH257460 2.019 8.161 10.371 0.2456 -0.3289 0.8602 33629TIP3 H157461 2.073 8.100 10.321 -0.5835 0.1035 -0.6514 33629TIP3 H257462 2.077 8.234 10.391 0.4780 -0.2980 0.0956 33630TIP3 OH257463 11.409 4.214 11.796 -0.1808 -0.1545 -0.0110 33630TIP3 H157464 11.329 4.165 11.778 -0.0853 -0.7338 1.0581 33630TIP3 H257465 11.480 4.152 11.780 -0.0134 -0.0795 0.4279 33631TIP3 OH257466 11.503 5.711 1.117 -0.1256 -0.8800 -0.1037 33631TIP3 H157467 11.505 5.619 1.144 -0.5323 -1.0081 -0.5017 33631TIP3 H257468 11.590 5.728 1.082 -0.7747 -1.8297 -2.3430 33632TIP3 OH257469 2.452 0.940 1.951 0.2922 -0.3718 0.3919 33632TIP3 H157470 2.544 0.915 1.963 0.6570 1.2180 1.1193 33632TIP3 H257471 2.415 0.939 2.039 -0.6060 -1.6880 0.0292 33633TIP3 OH257472 2.501 9.999 11.372 0.2958 0.0610 -0.0741 33633TIP3 H157473 2.592 10.023 11.392 0.0868 2.8443 -1.9197 33633TIP3 H257474 2.467 9.965 11.455 3.3158 -2.2897 0.3645 33634TIP3 OH257475 3.380 6.611 0.274 0.0186 -0.3258 -0.3454 33634TIP3 H157476 3.423 6.661 0.204 -0.5780 -1.4637 -1.5625 33634TIP3 H257477 3.287 6.616 0.253 -0.2861 0.2587 1.0289 33635TIP3 OH257478 7.378 10.800 8.510 -0.0308 0.4594 -0.1706 33635TIP3 H157479 7.441 10.744 8.555 -0.5687 0.3339 0.4281 33635TIP3 H257480 7.368 10.760 8.423 1.2929 0.9138 -0.5559 33636TIP3 OH257481 5.703 8.290 9.250 0.1694 0.4062 -0.2556 33636TIP3 H157482 5.773 8.228 9.233 0.7613 0.8289 0.5645 33636TIP3 H257483 5.627 8.235 9.271 0.4948 -0.0455 -0.2440 33637TIP3 OH257484 2.882 9.987 8.504 0.4935 0.1178 -0.1841 33637TIP3 H157485 2.817 10.032 8.558 0.9535 2.0872 -1.1652 33637TIP3 H257486 2.913 10.054 8.444 2.8786 -0.9517 -0.2708 33638TIP3 OH257487 5.448 9.101 11.414 -0.5882 -0.4977 0.3078 33638TIP3 H157488 5.465 9.099 11.320 0.4374 -1.1032 0.4925 33638TIP3 H257489 5.382 9.170 11.425 0.7440 1.0165 -0.6438 33639TIP3 OH257490 7.290 9.389 10.841 -0.2474 -0.3058 0.3748 33639TIP3 H157491 7.201 9.415 10.818 -0.0389 -1.2517 -1.8389 33639TIP3 H257492 7.281 9.302 10.879 -0.2521 -0.7782 -0.6547 33640TIP3 OH257493 5.144 10.431 1.508 0.2331 0.0164 0.1586 33640TIP3 H157494 5.069 10.381 1.475 -0.8901 1.1362 0.8810 33640TIP3 H257495 5.187 10.373 1.570 -0.8393 -0.2044 0.7236 33641TIP3 OH257496 9.402 6.926 10.933 -1.1456 -0.3678 -0.3306 33641TIP3 H157497 9.434 7.015 10.950 -1.8311 -0.4881 1.9696 33641TIP3 H257498 9.308 6.937 10.917 -1.4654 -0.7445 1.1442 33642TIP3 OH257499 6.955 7.500 10.247 0.2595 0.0972 0.7189 33642TIP3 H157500 6.970 7.530 10.337 -0.3581 -1.9685 1.5658 33642TIP3 H257501 6.884 7.556 10.214 3.1849 3.7350 -0.0887 33643TIP3 OH257502 11.619 4.518 3.935 0.2053 -0.8123 -0.2947 33643TIP3 H157503 11.601 4.558 4.021 -1.1295 -1.1957 -0.3669 33643TIP3 H257504 11.547 4.456 3.922 0.7540 -1.2489 -1.4070 33644TIP3 OH257505 2.969 8.839 10.761 0.8184 -0.4075 -0.2937 33644TIP3 H157506 2.984 8.855 10.668 -1.1126 0.2623 -0.5265 33644TIP3 H257507 2.878 8.866 10.776 0.5468 -2.0674 1.4387 33645TIP3 OH257508 6.770 4.491 3.602 -0.5594 -0.4539 -0.1955 33645TIP3 H157509 6.770 4.503 3.507 -1.2500 0.1566 -0.1297 33645TIP3 H257510 6.800 4.401 3.615 -1.9343 -1.0739 -1.0707 33646TIP3 OH257511 6.177 3.105 3.903 0.0256 0.4531 0.0646 33646TIP3 H157512 6.126 3.096 3.984 -0.4599 1.6793 -0.0946 33646TIP3 H257513 6.259 3.060 3.922 -0.8235 -0.9669 0.5585 33647TIP3 OH257514 4.271 5.054 0.743 0.8186 -0.5883 -0.5416 33647TIP3 H157515 4.240 5.118 0.678 -0.7950 -0.9267 -0.1370 33647TIP3 H257516 4.362 5.039 0.719 0.3111 -0.6112 -2.6575 33648TIP3 OH257517 5.589 0.480 3.307 -0.2586 -0.0009 -0.5510 33648TIP3 H157518 5.562 0.391 3.331 1.2851 -0.7713 -1.5260 33648TIP3 H257519 5.548 0.495 3.221 1.0354 -0.5654 -1.2992 33649TIP3 OH257520 11.393 1.270 10.550 -0.1017 0.4263 0.2096 33649TIP3 H157521 11.355 1.286 10.464 -1.6010 0.4210 0.8467 33649TIP3 H257522 11.374 1.349 10.601 2.4357 1.2489 0.0316 33650TIP3 OH257523 5.409 4.873 1.033 0.0999 -0.2495 -0.0076 33650TIP3 H157524 5.489 4.827 1.057 0.3374 -0.0344 -0.3719 33650TIP3 H257525 5.367 4.816 0.969 0.1775 -0.1627 -0.1363 33651TIP3 OH257526 4.317 9.870 3.945 -0.1557 -0.0652 -0.1768 33651TIP3 H157527 4.403 9.864 3.986 -0.2011 -0.3961 -0.1275 33651TIP3 H257528 4.334 9.858 3.852 0.0324 1.3661 -0.3514 33652TIP3 OH257529 7.444 2.011 2.644 -0.2747 0.3220 -0.1569 33652TIP3 H157530 7.486 2.057 2.571 1.4015 -0.3062 0.3511 33652TIP3 H257531 7.432 2.079 2.710 1.1493 0.3030 0.1617 33653TIP3 OH257532 11.734 6.399 8.952 0.2616 0.6190 -0.0639 33653TIP3 H157533 11.779 6.429 9.032 -1.0184 0.7587 0.6211 33653TIP3 H257534 11.784 6.440 8.881 0.7224 1.4479 0.7067 33654TIP3 OH257535 8.536 8.628 11.722 -0.1798 0.0366 0.3242 33654TIP3 H157536 8.493 8.614 11.638 2.5486 -0.3265 -1.1109 33654TIP3 H257537 8.492 8.706 11.758 -1.9886 -0.3149 -0.9634 33655TIP3 OH257538 4.004 0.941 1.855 0.5902 0.4797 -0.1216 33655TIP3 H157539 4.025 0.849 1.874 -1.2127 0.0923 0.1575 33655TIP3 H257540 4.076 0.971 1.799 0.8045 -1.3476 -0.8913 33656TIP3 OH257541 1.454 11.392 9.661 -0.0223 -0.2615 -0.4655 33656TIP3 H157542 1.495 11.436 9.587 1.1691 1.7727 1.2587 33656TIP3 H257543 1.497 11.431 9.738 -1.7614 -1.6527 1.3111 33657TIP3 OH257544 2.677 3.704 1.336 0.6602 -0.4457 0.1126 33657TIP3 H157545 2.730 3.689 1.415 -0.2572 -3.1031 0.3216 33657TIP3 H257546 2.715 3.645 1.271 -0.1646 -0.1374 -0.6613 33658TIP3 OH257547 8.221 10.176 10.016 0.0638 -0.1682 -0.4387 33658TIP3 H157548 8.148 10.182 10.078 -0.1826 0.1134 -0.7528 33658TIP3 H257549 8.229 10.083 9.996 0.0837 -0.2492 -0.0560 33659TIP3 OH257550 5.952 3.774 9.246 0.3195 -0.7839 -0.3929 33659TIP3 H157551 5.873 3.820 9.274 0.3465 -0.9053 -0.1202 33659TIP3 H257552 5.922 3.710 9.182 0.0496 -1.5653 0.4925 33660TIP3 OH257553 10.780 5.981 10.325 0.4256 -0.3154 -0.3468 33660TIP3 H157554 10.742 5.928 10.256 1.4457 -1.3427 -0.1420 33660TIP3 H257555 10.846 5.925 10.365 1.9018 1.2748 -0.4501 33661TIP3 OH257556 10.975 8.712 11.147 0.4086 -0.0403 -0.6072 33661TIP3 H157557 10.989 8.623 11.113 0.1730 0.1475 -1.2084 33661TIP3 H257558 11.043 8.764 11.104 0.2606 0.1571 -0.5997 33662TIP3 OH257559 10.158 2.626 1.552 0.4281 0.2194 0.1384 33662TIP3 H157560 10.088 2.681 1.586 0.2421 0.7053 -0.9991 33662TIP3 H257561 10.238 2.661 1.592 0.1161 0.1105 0.8824 33663TIP3 OH257562 11.734 1.961 0.526 -0.3039 0.3446 -0.3445 33663TIP3 H157563 11.726 1.887 0.466 -0.0824 0.3761 -0.4121 33663TIP3 H257564 11.688 2.032 0.482 -1.7713 -0.1307 0.3573 33664TIP3 OH257565 4.237 8.858 2.758 -0.4841 0.5917 -0.0014 33664TIP3 H157566 4.286 8.913 2.819 1.0733 -1.3720 0.6399 33664TIP3 H257567 4.147 8.860 2.791 0.5414 -1.6560 3.5291 33665TIP3 OH257568 5.918 4.210 2.474 -0.8668 -0.3342 -0.3266 33665TIP3 H157569 5.853 4.236 2.408 -1.2587 -0.6325 -0.0655 33665TIP3 H257570 5.870 4.214 2.557 -0.1989 0.6665 0.0216 33666TIP3 OH257571 6.927 9.301 12.869 -0.2242 -0.3799 0.3206 33666TIP3 H157572 6.937 9.366 12.800 -1.5755 -0.2729 0.2103 33666TIP3 H257573 6.971 9.223 12.836 -0.0980 -0.0558 -0.2790 33667TIP3 OH257574 0.116 1.578 9.570 -0.0146 0.2677 -0.3774 33667TIP3 H157575 0.204 1.546 9.551 0.0959 0.1979 0.2241 33667TIP3 H257576 0.127 1.634 9.647 -0.5946 -0.2798 0.1132 33668TIP3 OH257577 9.899 3.886 11.629 -0.3898 0.3871 -0.0888 33668TIP3 H157578 9.849 3.837 11.564 -1.9937 -0.8070 1.9367 33668TIP3 H257579 9.853 3.872 11.711 2.9300 -0.2937 1.8461 33669TIP3 OH257580 3.247 8.340 10.242 0.1725 -0.4919 -0.3329 33669TIP3 H157581 3.159 8.358 10.209 0.5730 0.7571 -0.7926 33669TIP3 H257582 3.257 8.397 10.318 0.4884 -0.8201 -0.1248 33670TIP3 OH257583 0.483 11.518 12.385 -0.5804 0.1203 0.6575 33670TIP3 H157584 0.572 11.542 12.362 -1.0485 -0.0665 -1.5977 33670TIP3 H257585 0.462 11.573 12.461 0.5761 2.1229 -0.3768 33671TIP3 OH257586 7.217 0.098 12.688 0.3990 -0.5785 -0.5282 33671TIP3 H157587 7.189 0.140 12.769 1.1190 -0.6777 -0.2184 33671TIP3 H257588 7.280 0.158 12.650 -1.2681 0.3515 -1.9875 33672TIP3 OH257589 11.699 5.473 8.909 0.2756 0.1060 0.1359 33672TIP3 H157590 11.691 5.383 8.877 2.7165 0.1611 -0.8344 33672TIP3 H257591 11.662 5.527 8.839 1.6258 -0.0231 -0.7235 33673TIP3 OH257592 9.343 6.884 11.676 -0.0109 0.6828 0.0013 33673TIP3 H157593 9.276 6.952 11.678 -0.2149 0.5367 -1.3163 33673TIP3 H257594 9.418 6.924 11.721 -0.4346 1.4299 0.0686 33674TIP3 OH257595 0.106 4.282 9.978 -0.6893 -0.4281 -0.1451 33674TIP3 H157596 0.125 4.286 9.884 -1.4737 0.9602 -0.2740 33674TIP3 H257597 0.070 4.368 9.999 -0.2756 -0.6137 1.4961 33675TIP3 OH257598 10.999 8.635 10.054 -0.1084 0.2324 -0.1663 33675TIP3 H157599 10.955 8.708 10.098 -0.0299 -0.3489 0.8991 33675TIP3 H257600 11.076 8.676 10.013 1.0650 0.4748 2.1162 33676TIP3 OH257601 1.099 9.203 1.138 0.5961 -0.4281 0.0126 33676TIP3 H157602 1.154 9.144 1.087 1.0604 -0.5637 0.6631 33676TIP3 H257603 1.067 9.267 1.075 1.8735 -0.0677 -0.2851 33677TIP3 OH257604 1.997 6.466 3.145 0.0685 0.4355 0.4867 33677TIP3 H157605 2.000 6.421 3.229 0.0702 0.2945 0.4116 33677TIP3 H257606 2.040 6.406 3.084 -1.3889 -0.2054 0.0494 33678TIP3 OH257607 0.551 6.948 0.777 0.0755 0.4179 0.2055 33678TIP3 H157608 0.587 6.932 0.864 0.6103 -0.3116 -0.1399 33678TIP3 H257609 0.596 6.886 0.720 -0.4830 0.6778 -0.5454 33679TIP3 OH257610 7.040 1.446 0.805 -1.1215 -0.5388 0.2810 33679TIP3 H157611 7.021 1.505 0.878 -1.6789 -2.0443 1.4228 33679TIP3 H257612 7.070 1.503 0.734 -2.1046 1.1263 1.1532 33680TIP3 OH257613 4.801 4.901 3.694 0.4600 0.3943 0.2939 33680TIP3 H157614 4.854 4.825 3.721 -0.1376 -0.2654 -0.3654 33680TIP3 H257615 4.774 4.880 3.605 0.8306 1.6931 -0.1386 33681TIP3 OH257616 7.045 9.114 12.416 -0.5491 -0.1231 -0.1674 33681TIP3 H157617 7.020 9.193 12.463 -0.1624 0.1978 -0.4916 33681TIP3 H257618 7.081 9.145 12.332 -0.7506 -0.6576 -0.4610 33682TIP3 OH257619 8.463 3.961 10.836 -0.4310 -0.0504 -0.0676 33682TIP3 H157620 8.512 4.034 10.797 1.5044 -1.9039 -1.3410 33682TIP3 H257621 8.380 3.959 10.788 0.1734 0.3260 -1.1622 33683TIP3 OH257622 9.079 3.358 3.596 0.4225 0.3626 -0.3745 33683TIP3 H157623 9.143 3.390 3.533 1.4893 0.6968 0.8569 33683TIP3 H257624 9.088 3.262 3.593 0.4989 0.3776 -0.6767 33684TIP3 OH257625 5.652 10.552 0.926 -0.4980 -0.1046 0.0491 33684TIP3 H157626 5.716 10.612 0.888 0.2458 -1.2277 -0.5100 33684TIP3 H257627 5.689 10.528 1.011 -0.5959 -0.0923 0.0955 33685TIP3 OH257628 3.027 5.984 2.281 -0.3342 0.2436 -0.9576 33685TIP3 H157629 3.058 6.060 2.232 1.1645 -0.8255 -1.7616 33685TIP3 H257630 2.942 5.963 2.243 -0.5628 1.2432 -1.0210 33686TIP3 OH257631 11.637 3.370 8.494 -0.6007 -0.0030 1.2763 33686TIP3 H157632 11.613 3.281 8.516 -1.6111 0.0049 0.3233 33686TIP3 H257633 11.716 3.361 8.440 -0.3263 -0.2647 1.7169 33687TIP3 OH257634 1.110 10.875 3.115 0.3134 0.2411 -0.2895 33687TIP3 H157635 1.027 10.921 3.101 0.0280 0.3553 1.5896 33687TIP3 H257636 1.085 10.785 3.133 0.3996 0.6370 2.1451 33688TIP3 OH257637 1.210 9.398 2.608 0.0967 -0.2692 0.5040 33688TIP3 H157638 1.213 9.372 2.516 1.7669 -2.5075 1.0811 33688TIP3 H257639 1.288 9.452 2.620 -0.3796 0.4235 0.5227 33689TIP3 OH257640 3.463 1.015 2.054 0.0871 -0.8376 0.8241 33689TIP3 H157641 3.502 1.081 2.111 -0.2315 1.7018 -1.6443 33689TIP3 H257642 3.371 1.012 2.080 -0.0698 0.3291 0.4754 33690TIP3 OH257643 0.849 8.177 0.770 -0.5110 0.3802 0.2872 33690TIP3 H157644 0.802 8.106 0.727 2.5731 -1.9654 0.4706 33690TIP3 H257645 0.822 8.171 0.862 -0.3318 -0.5713 0.2923 33691TIP3 OH257646 4.789 5.621 9.750 -0.3829 0.1033 0.2072 33691TIP3 H157647 4.742 5.695 9.788 0.3737 0.9328 -0.4505 33691TIP3 H257648 4.720 5.562 9.719 -1.0061 0.0897 1.5179 33692TIP3 OH257649 1.554 2.072 12.006 -0.3454 0.1850 -0.0646 33692TIP3 H157650 1.595 2.087 11.920 1.4341 1.2545 0.9074 33692TIP3 H257651 1.561 1.977 12.019 -0.1670 0.0760 -0.8805 33693TIP3 OH257652 11.602 8.514 1.434 0.1148 -0.2217 -0.3985 33693TIP3 H157653 11.691 8.484 1.451 -0.2296 -0.5713 0.9285 33693TIP3 H257654 11.591 8.589 1.494 -0.7901 -0.7862 0.1614 33694TIP3 OH257655 5.420 2.157 0.917 -0.5939 -0.3767 0.1187 33694TIP3 H157656 5.449 2.067 0.903 1.0808 0.3628 -1.5199 33694TIP3 H257657 5.377 2.182 0.835 -1.6695 0.1306 0.8006 33695TIP3 OH257658 7.783 5.461 2.801 0.7197 -0.0831 0.4754 33695TIP3 H157659 7.820 5.535 2.849 0.0600 -0.3103 1.3717 33695TIP3 H257660 7.832 5.385 2.834 -0.7204 -0.4356 1.9517 33696TIP3 OH257661 1.793 4.610 2.331 -0.5949 -0.6081 0.0833 33696TIP3 H157662 1.757 4.693 2.363 -1.7123 -1.0070 -0.1266 33696TIP3 H257663 1.730 4.544 2.358 -0.4245 -1.2239 -0.9635 33697TIP3 OH257664 2.501 2.262 8.377 -0.2966 0.0305 0.0837 33697TIP3 H157665 2.556 2.309 8.314 -1.6161 1.6704 0.0671 33697TIP3 H257666 2.540 2.176 8.384 2.4098 1.1733 0.2393 33698TIP3 OH257667 11.279 1.666 10.352 0.5549 -0.1445 0.2646 33698TIP3 H157668 11.345 1.656 10.284 -0.7457 -0.9521 -0.9369 33698TIP3 H257669 11.253 1.758 10.348 0.7531 -0.1039 -0.0766 33699TIP3 OH257670 10.040 8.886 1.691 -0.6145 -0.0508 -0.4337 33699TIP3 H157671 10.101 8.888 1.765 -0.1447 -0.8915 -0.7843 33699TIP3 H257672 10.055 8.802 1.649 -2.2386 -0.4275 -0.3553 33700TIP3 OH257673 1.378 2.889 11.881 0.4964 0.0841 -0.0976 33700TIP3 H157674 1.462 2.881 11.926 0.6705 0.7316 -0.3000 33700TIP3 H257675 1.316 2.917 11.948 0.5430 0.0888 -0.0569 33701TIP3 OH257676 5.435 5.500 3.612 0.6186 -0.3327 -0.2068 33701TIP3 H157677 5.484 5.533 3.536 0.7771 -0.7381 -0.2846 33701TIP3 H257678 5.413 5.579 3.662 2.8739 -0.2271 0.7649 33702TIP3 OH257679 5.283 4.156 1.091 0.0161 -0.3343 0.1501 33702TIP3 H157680 5.339 4.155 1.168 -0.1619 -0.5998 0.2770 33702TIP3 H257681 5.194 4.158 1.127 -0.0563 0.2725 -0.0478 33703TIP3 OH257682 2.938 8.597 4.898 0.1732 0.4409 0.4220 33703TIP3 H157683 2.863 8.542 4.876 0.4535 0.1482 0.1763 33703TIP3 H257684 2.987 8.546 4.962 -0.4379 1.1288 1.4618 33704TIP3 OH257685 9.167 6.766 9.442 0.2968 -0.2680 -0.2477 33704TIP3 H157686 9.175 6.862 9.446 -0.0710 -0.2360 -0.2767 33704TIP3 H257687 9.229 6.734 9.508 -0.9039 0.0473 1.0944 33705TIP3 OH257688 4.304 10.273 9.732 -0.3400 -0.5631 -0.3762 33705TIP3 H157689 4.312 10.354 9.781 -0.2699 0.0888 -1.4394 33705TIP3 H257690 4.394 10.246 9.715 -0.3390 -1.5012 0.9634 33706TIP3 OH257691 0.350 11.094 9.174 -0.1556 0.1155 -0.1848 33706TIP3 H157692 0.348 11.038 9.251 0.1769 1.6626 0.9996 33706TIP3 H257693 0.418 11.056 9.118 0.2757 -0.4821 0.7232 33707TIP3 OH257694 10.562 1.462 11.116 0.0856 0.1431 0.3944 33707TIP3 H157695 10.566 1.512 11.198 1.2648 0.3464 0.2346 33707TIP3 H257696 10.642 1.487 11.069 -1.7014 1.9465 -1.9620 33708TIP3 OH257697 7.248 1.983 1.104 -0.2460 -0.1805 0.0642 33708TIP3 H157698 7.316 2.044 1.132 -0.5129 -1.2121 3.3831 33708TIP3 H257699 7.296 1.911 1.062 0.2440 1.0943 -1.7025 33709TIP3 OH257700 3.422 6.868 0.402 0.3178 0.2943 -0.2171 33709TIP3 H157701 3.366 6.922 0.346 -0.4137 1.0065 1.1698 33709TIP3 H257702 3.392 6.778 0.385 -0.0072 0.5082 -0.8241 33710TIP3 OH257703 10.181 9.410 8.701 -0.5344 0.5668 0.1930 33710TIP3 H157704 10.107 9.436 8.646 0.1350 0.0149 -0.9954 33710TIP3 H257705 10.241 9.365 8.642 -0.6289 -1.7254 1.7314 33711TIP3 OH257706 1.432 10.659 8.985 0.2250 -0.4491 0.2153 33711TIP3 H157707 1.513 10.708 8.998 0.0654 -0.5841 2.0733 33711TIP3 H257708 1.460 10.570 8.968 0.4810 -0.4988 0.8727 33712TIP3 OH257709 6.555 3.908 9.399 -0.0696 -0.1567 0.8991 33712TIP3 H157710 6.535 3.982 9.342 -1.2014 -2.9008 -2.6520 33712TIP3 H257711 6.475 3.895 9.450 -0.6665 -0.2145 -0.0313 33713TIP3 OH257712 7.750 4.728 0.975 -0.3460 -0.4570 -0.5721 33713TIP3 H157713 7.811 4.755 1.043 -0.6824 -0.6089 -0.2031 33713TIP3 H257714 7.753 4.632 0.977 0.5277 -0.4629 -1.5857 33714TIP3 OH257715 6.149 4.333 3.801 1.0517 -0.2814 -0.8706 33714TIP3 H157716 6.124 4.258 3.856 1.6989 0.3582 0.3309 33714TIP3 H257717 6.245 4.330 3.799 1.0577 0.1556 -1.3400 33715TIP3 OH257718 1.024 8.729 12.305 0.2476 0.1917 0.3648 33715TIP3 H157719 0.956 8.749 12.369 -0.0108 -2.7666 1.1817 33715TIP3 H257720 0.996 8.646 12.266 1.7882 0.5259 -1.6626 33716TIP3 OH257721 7.838 0.219 2.802 0.4991 -0.1551 -0.0518 33716TIP3 H157722 7.925 0.219 2.761 0.7928 0.9793 0.5344 33716TIP3 H257723 7.854 0.254 2.890 -0.5686 0.0907 0.0484 33717TIP3 OH257724 9.508 11.486 12.683 0.3100 0.0430 -0.1978 33717TIP3 H157725 9.545 11.491 12.771 -0.6599 2.0316 0.1742 33717TIP3 H257726 9.470 11.398 12.677 0.6111 -0.2105 1.2822 33718TIP3 OH257727 9.506 9.092 2.597 0.2117 0.5741 0.2723 33718TIP3 H157728 9.471 9.181 2.599 0.9285 0.8543 0.4517 33718TIP3 H257729 9.487 9.061 2.508 -0.6557 0.6489 0.4204 33719TIP3 OH257730 0.623 9.264 11.949 -0.6273 0.3169 0.2279 33719TIP3 H157731 0.683 9.200 11.987 -3.1850 -0.6784 3.0129 33719TIP3 H257732 0.623 9.246 11.855 0.7924 -1.9322 0.6104 33720TIP3 OH257733 7.189 2.253 2.366 0.5965 -0.2017 0.7919 33720TIP3 H157734 7.278 2.222 2.355 0.5650 -0.5772 1.4987 33720TIP3 H257735 7.193 2.347 2.349 0.7393 -0.5340 -1.1238 33721TIP3 OH257736 6.852 1.135 12.217 -0.1989 0.2277 0.2578 33721TIP3 H157737 6.854 1.087 12.300 -0.1792 1.6846 1.1356 33721TIP3 H257738 6.828 1.224 12.241 2.1811 1.3221 -0.9784 33722TIP3 OH257739 2.385 8.746 10.336 0.1247 0.2183 0.1542 33722TIP3 H157740 2.374 8.659 10.298 -1.3559 0.5319 -0.1718 33722TIP3 H257741 2.457 8.785 10.286 0.3397 -0.5582 -0.1512 33723TIP3 OH257742 6.384 4.493 12.234 -0.3693 -0.7110 -0.3821 33723TIP3 H157743 6.300 4.465 12.197 0.0906 -2.1830 -0.3557 33723TIP3 H257744 6.446 4.487 12.162 -0.0523 -0.7387 -0.1106 33724TIP3 OH257745 7.033 2.225 3.392 0.6335 -0.4042 -0.5100 33724TIP3 H157746 7.006 2.262 3.309 0.5824 0.8825 0.0623 33724TIP3 H257747 7.105 2.280 3.421 1.3579 -1.4870 -0.2011 33725TIP3 OH257748 7.798 1.902 3.525 -0.3364 -0.1013 -0.3177 33725TIP3 H157749 7.889 1.891 3.554 0.2540 -0.0037 -2.0225 33725TIP3 H257750 7.751 1.831 3.569 0.5849 -0.2815 0.4272 33726TIP3 OH257751 4.448 10.949 9.579 -0.3842 0.4148 -0.0435 33726TIP3 H157752 4.494 11.019 9.625 0.7385 -1.2929 1.5844 33726TIP3 H257753 4.374 10.928 9.636 0.5435 -1.1477 0.6741 33727TIP3 OH257754 8.755 4.536 3.166 0.8631 -0.3654 -0.1770 33727TIP3 H157755 8.719 4.453 3.200 0.9238 -0.0835 0.6143 33727TIP3 H257756 8.702 4.556 3.090 1.6875 -1.8080 -1.1779 33728TIP3 OH257757 6.597 2.189 9.070 0.4569 0.2774 -0.2006 33728TIP3 H157758 6.508 2.169 9.041 0.6756 0.7311 -1.2066 33728TIP3 H257759 6.585 2.238 9.152 -0.3050 1.9239 -1.2437 33729TIP3 OH257760 4.627 8.889 0.981 -0.0541 -0.7291 0.2982 33729TIP3 H157761 4.670 8.811 0.946 -1.4045 -1.1533 -0.4686 33729TIP3 H257762 4.534 8.866 0.986 -0.7999 1.3917 -1.7407 33730TIP3 OH257763 2.986 10.826 2.899 0.1175 0.3550 0.1101 33730TIP3 H157764 3.000 10.759 2.966 -0.1966 1.6220 1.4872 33730TIP3 H257765 3.047 10.896 2.921 -1.6413 1.8297 0.5544 33731TIP3 OH257766 5.800 11.892 9.995 0.2051 0.0550 -0.7487 33731TIP3 H157767 5.849 11.854 10.068 -1.8398 -0.2469 0.5491 33731TIP3 H257768 5.754 11.818 9.955 -0.0458 0.4747 -1.2546 33732TIP3 OH257769 3.426 0.502 11.803 0.2015 -0.6413 0.0342 33732TIP3 H157770 3.486 0.567 11.768 0.3493 0.5991 2.4099 33732TIP3 H257771 3.393 0.456 11.726 1.1014 1.3509 -1.6308 33733TIP3 OH257772 10.381 6.859 11.273 0.1106 -0.6179 -0.7733 33733TIP3 H157773 10.310 6.834 11.333 -0.3446 -0.4853 -1.2477 33733TIP3 H257774 10.403 6.948 11.299 2.0642 -1.5825 1.2432 33734TIP3 OH257775 1.415 3.995 10.830 0.1724 0.2051 -0.3949 33734TIP3 H157776 1.480 3.925 10.819 1.1936 1.2544 -1.3755 33734TIP3 H257777 1.452 4.069 10.782 -0.8855 1.4274 0.6182 33735TIP3 OH257778 9.012 11.914 10.458 0.1192 0.2163 -0.2525 33735TIP3 H157779 8.951 11.847 10.428 1.0529 -0.5549 -0.4937 33735TIP3 H257780 9.031 11.891 10.549 1.2710 -0.5255 -0.6483 33736TIP3 OH257781 1.536 8.936 0.676 0.5024 -0.3059 0.5986 33736TIP3 H157782 1.474 8.864 0.667 1.9422 -1.6879 1.2848 33736TIP3 H257783 1.596 8.926 0.602 0.2987 0.6294 0.2976 33737TIP3 OH257784 8.958 0.542 0.852 0.1462 -0.1261 -0.4536 33737TIP3 H157785 8.976 0.588 0.934 -0.7479 0.5272 -0.6061 33737TIP3 H257786 8.906 0.604 0.801 -1.5263 -1.4674 -0.4593 33738TIP3 OH257787 9.635 0.318 9.630 -0.5882 0.0914 0.1187 33738TIP3 H157788 9.679 0.240 9.595 -0.8503 0.0899 -0.2048 33738TIP3 H257789 9.548 0.287 9.653 -0.7852 0.3574 -0.2741 33739TIP3 OH257790 10.052 6.480 2.341 0.0310 0.5999 -0.0742 33739TIP3 H157791 10.035 6.544 2.410 -0.9771 0.9974 -0.6625 33739TIP3 H257792 10.092 6.406 2.386 0.2931 1.2352 0.7747 33740TIP3 OH257793 10.468 0.894 4.788 -0.5337 0.8042 -0.6115 33740TIP3 H157794 10.388 0.939 4.815 -0.0625 0.5372 1.4644 33740TIP3 H257795 10.447 0.801 4.796 -0.1804 0.7272 -0.5676 33741TIP3 OH257796 11.672 6.394 9.421 0.6689 0.4651 0.3930 33741TIP3 H157797 11.708 6.426 9.504 1.8164 0.8504 -0.2258 33741TIP3 H257798 11.708 6.306 9.412 2.2803 1.1853 -0.6665 33742TIP3 OH257799 6.544 2.966 0.715 -0.5779 -0.7813 -0.1301 33742TIP3 H157800 6.459 2.927 0.736 0.1112 -2.0018 0.4960 33742TIP3 H257801 6.572 2.920 0.636 -0.7218 -0.0002 -0.6489 33743TIP3 OH257802 2.316 1.770 11.228 0.1771 0.5566 -0.0994 33743TIP3 H157803 2.328 1.865 11.219 -0.2857 0.5649 -0.6736 33743TIP3 H257804 2.328 1.736 11.139 0.6725 0.0377 0.1644 33744TIP3 OH257805 11.638 4.198 0.469 -0.1413 -0.1936 0.0059 33744TIP3 H157806 11.693 4.235 0.538 0.5525 1.3513 -1.2954 33744TIP3 H257807 11.583 4.271 0.440 -0.0918 -0.6603 -1.3622 33745TIP3 OH257808 4.468 0.914 9.959 -0.2504 0.5790 0.1617 33745TIP3 H157809 4.387 0.878 9.993 -0.0722 -1.1000 -1.0925 33745TIP3 H257810 4.535 0.885 10.021 -0.4457 0.9770 0.5625 33746TIP3 OH257811 7.427 8.918 3.518 0.4410 -0.2655 0.1737 33746TIP3 H157812 7.467 8.998 3.485 -0.2334 0.6422 1.4554 33746TIP3 H257813 7.459 8.849 3.460 1.0975 0.9121 -0.9150 33747TIP3 OH257814 6.491 8.148 3.093 0.2370 0.1774 0.3242 33747TIP3 H157815 6.409 8.173 3.050 0.3193 0.5868 0.4036 33747TIP3 H257816 6.463 8.110 3.177 0.0476 -1.1297 -0.3142 33748TIP3 OH257817 3.237 9.500 5.029 -0.4055 -0.0368 0.1570 33748TIP3 H157818 3.212 9.449 4.952 2.2904 0.1286 -0.9215 33748TIP3 H257819 3.189 9.583 5.018 -0.9902 -0.4693 -0.7006 33749TIP3 OH257820 11.875 1.428 1.784 -0.2668 0.1678 -0.1423 33749TIP3 H157821 11.785 1.405 1.761 -1.3221 3.1561 0.4803 33749TIP3 H257822 11.929 1.379 1.722 -2.3645 -0.8484 -1.2867 33750TIP3 OH257823 1.783 7.917 2.957 -0.1271 0.2346 -0.2654 33750TIP3 H157824 1.758 7.983 2.892 -0.6176 0.7443 0.4231 33750TIP3 H257825 1.731 7.939 3.035 0.4649 -0.3446 0.3094 33751TIP3 OH257826 9.972 8.074 10.736 -0.2591 0.1329 0.1618 33751TIP3 H157827 9.893 8.094 10.786 0.4436 0.7076 1.0660 33751TIP3 H257828 10.012 8.159 10.719 0.2119 -0.1573 -0.2260 33752TIP3 OH257829 9.642 1.687 2.468 0.8838 0.4172 0.0828 33752TIP3 H157830 9.656 1.756 2.532 0.5694 -0.4411 1.0935 33752TIP3 H257831 9.667 1.607 2.512 -3.4658 -0.8174 0.8436 33753TIP3 OH257832 8.731 9.968 12.690 0.7163 0.1637 -0.1974 33753TIP3 H157833 8.823 9.975 12.717 0.7822 0.0877 -0.4045 33753TIP3 H257834 8.731 9.904 12.619 0.0980 -2.1293 1.7334 33754TIP3 OH257835 9.204 5.742 11.693 -0.0638 -0.2841 0.4184 33754TIP3 H157836 9.207 5.703 11.606 -0.7444 1.3744 -0.3793 33754TIP3 H257837 9.183 5.668 11.751 -3.0858 -0.8992 -1.2285 33755TIP3 OH257838 4.496 1.208 10.737 -0.2870 -0.3518 -0.3603 33755TIP3 H157839 4.465 1.244 10.654 -0.1657 -1.9158 -1.1125 33755TIP3 H257840 4.588 1.186 10.720 0.3634 1.2173 0.8487 33756TIP3 OH257841 0.042 11.466 9.899 -0.0587 -0.3323 -0.4411 33756TIP3 H157842 0.100 11.389 9.898 1.4651 0.6987 -3.5986 33756TIP3 H257843 -0.010 11.455 9.979 2.0973 -3.1097 0.7713 33757TIP3 OH257844 8.578 11.451 1.705 -0.0313 0.6698 0.1948 33757TIP3 H157845 8.498 11.503 1.715 0.3541 1.6336 -1.3137 33757TIP3 H257846 8.644 11.515 1.678 1.0952 -0.2139 0.7977 33758TIP3 OH257847 3.954 5.527 2.699 -0.3887 0.3481 0.2560 33758TIP3 H157848 3.920 5.530 2.788 -0.3580 0.3406 0.2681 33758TIP3 H257849 4.020 5.457 2.701 -0.7398 0.0046 0.1072 33759TIP3 OH257850 2.013 10.657 0.742 0.7486 -0.1796 -0.2440 33759TIP3 H157851 2.009 10.738 0.792 -1.2578 -0.1274 -0.4157 33759TIP3 H257852 2.062 10.680 0.662 0.5296 0.7558 -0.1111 33760TIP3 OH257853 5.564 8.066 3.879 0.0082 -0.1947 0.0848 33760TIP3 H157854 5.469 8.057 3.872 0.1700 -2.0032 -0.3598 33760TIP3 H257855 5.579 8.093 3.969 -0.9134 0.0517 0.1784 33761TIP3 OH257856 11.129 9.542 12.817 -0.3345 -0.3497 0.1597 33761TIP3 H157857 11.180 9.517 12.894 1.1339 1.1647 -0.2759 33761TIP3 H257858 11.183 9.515 12.743 0.6004 2.5319 -0.3210 33762TIP3 OH257859 2.342 5.150 11.815 0.3388 -0.3967 -0.3991 33762TIP3 H157860 2.382 5.063 11.807 -0.8001 -0.8530 -1.3839 33762TIP3 H257861 2.403 5.208 11.771 1.6342 -0.5031 1.1760 33763TIP3 OH257862 8.096 3.093 2.456 -0.1682 0.2097 -0.4426 33763TIP3 H157863 8.125 3.179 2.485 -0.1726 0.5061 -1.2972 33763TIP3 H257864 8.001 3.094 2.467 -0.0401 -0.1954 0.8609 33764TIP3 OH257865 8.209 0.474 11.506 0.1123 0.1211 0.2391 33764TIP3 H157866 8.235 0.466 11.598 -0.4428 -0.1343 0.3807 33764TIP3 H257867 8.118 0.504 11.510 0.4469 1.2571 -0.2444 33765TIP3 OH257868 9.879 3.184 8.683 0.0111 -0.2742 0.0636 33765TIP3 H157869 9.873 3.131 8.762 -0.2957 0.4125 0.5143 33765TIP3 H257870 9.871 3.274 8.714 -0.4880 -0.0127 -0.7931 33766TIP3 OH257871 0.841 10.997 2.831 -0.4767 -0.0402 -0.2741 33766TIP3 H157872 0.834 11.093 2.835 1.4102 0.0913 1.4971 33766TIP3 H257873 0.933 10.981 2.806 -0.6308 -1.3882 -0.0352 33767TIP3 OH257874 8.911 8.232 1.028 -0.1184 -0.8769 -0.3724 33767TIP3 H157875 8.901 8.166 1.096 0.0265 -0.1317 0.3895 33767TIP3 H257876 8.917 8.182 0.946 -1.2272 -1.7378 0.0535 33768TIP3 OH257877 4.803 11.817 1.502 0.2717 -0.0342 0.1679 33768TIP3 H157878 4.869 11.887 1.501 0.1838 0.0621 -1.4593 33768TIP3 H257879 4.720 11.862 1.515 0.3008 0.0775 -0.0340 33769TIP3 OH257880 9.092 7.485 12.197 0.4382 -0.0578 0.4794 33769TIP3 H157881 9.165 7.543 12.174 -0.0678 0.4831 0.2085 33769TIP3 H257882 9.060 7.519 12.281 0.8932 -0.6913 0.9254 33770TIP3 OH257883 4.815 8.610 10.861 -0.0423 -0.2373 -0.1284 33770TIP3 H157884 4.878 8.595 10.932 -1.2646 0.0723 1.0503 33770TIP3 H257885 4.828 8.701 10.837 -1.1227 0.3043 1.2352 33771TIP3 OH257886 4.392 5.408 9.749 -0.1579 0.0028 -0.1976 33771TIP3 H157887 4.429 5.377 9.832 -0.0637 0.3716 -0.1021 33771TIP3 H257888 4.440 5.361 9.682 -1.6867 -1.9713 -0.0167 33772TIP3 OH257889 9.990 11.857 8.756 0.7269 -0.1424 -0.9044 33772TIP3 H157890 10.005 11.944 8.719 -0.1519 -0.0689 -1.1182 33772TIP3 H257891 9.898 11.858 8.783 1.3601 -0.1242 1.4884 33773TIP3 OH257892 1.301 11.334 1.001 -0.3266 -0.5983 0.2947 33773TIP3 H157893 1.310 11.332 0.906 0.9489 -1.6659 0.4077 33773TIP3 H257894 1.363 11.401 1.030 1.5747 -2.3503 0.5292 33774TIP3 OH257895 9.105 0.298 11.026 -0.5755 0.0871 -0.0314 33774TIP3 H157896 9.134 0.207 11.017 1.1573 0.5768 0.1163 33774TIP3 H257897 9.028 0.305 10.970 -1.1312 -1.6199 0.4636 33775TIP3 OH257898 8.128 2.248 10.698 -0.1769 0.0232 0.1137 33775TIP3 H157899 8.147 2.308 10.770 -1.0581 0.2389 0.1729 33775TIP3 H257900 8.041 2.213 10.718 -1.1681 1.3137 -1.6289 33776TIP3 OH257901 5.173 10.251 0.581 0.0740 -0.1295 0.4461 33776TIP3 H157902 5.209 10.327 0.627 1.1302 -0.8984 0.9140 33776TIP3 H257903 5.239 10.183 0.591 -0.9204 -1.1650 0.1438 33777TIP3 OH257904 3.571 0.215 10.323 0.5402 -0.1969 0.0982 33777TIP3 H157905 3.573 0.248 10.233 1.0437 -0.4122 0.0236 33777TIP3 H257906 3.624 0.136 10.320 0.1330 -0.4867 0.4800 33778TIP3 OH257907 11.811 7.998 0.479 0.3629 -0.0389 -0.3787 33778TIP3 H157908 11.761 8.003 0.561 1.6599 -1.3772 0.5538 33778TIP3 H257909 11.893 8.043 0.499 0.3041 0.4770 -1.2698 33779TIP3 OH257910 6.221 2.251 2.587 0.0454 -0.3473 0.3808 33779TIP3 H157911 6.282 2.305 2.638 -0.4539 0.4066 0.1898 33779TIP3 H257912 6.181 2.193 2.652 -1.0505 1.0299 0.9773 33780TIP3 OH257913 5.471 3.405 3.922 0.0703 0.0541 -0.1021 33780TIP3 H157914 5.497 3.428 4.011 0.3835 -0.5463 -0.0385 33780TIP3 H257915 5.431 3.318 3.930 -1.3498 0.6489 -0.3015 33781TIP3 OH257916 3.880 1.689 0.537 0.4399 -0.1610 -0.3909 33781TIP3 H157917 3.943 1.617 0.538 0.0896 -0.4725 -0.5291 33781TIP3 H257918 3.924 1.758 0.487 0.4395 -0.5947 -1.0049 33782TIP3 OH257919 7.311 5.669 12.573 -0.5586 -0.0173 -0.5585 33782TIP3 H157920 7.390 5.617 12.586 1.6026 2.8154 -1.3038 33782TIP3 H257921 7.264 5.625 12.503 0.2351 -1.8769 0.0246 33783TIP3 OH257922 -0.005 6.449 4.313 0.3424 -0.0427 0.1237 33783TIP3 H157923 -0.025 6.433 4.405 -1.0731 0.5521 -0.0481 33783TIP3 H257924 0.079 6.495 4.314 0.0996 0.4119 1.1506 33784TIP3 OH257925 5.364 5.133 1.136 0.8780 0.1317 -0.1605 33784TIP3 H157926 5.373 5.042 1.108 2.1997 0.6011 -1.3601 33784TIP3 H257927 5.350 5.182 1.056 2.9157 1.2956 0.1301 33785TIP3 OH257928 9.053 1.315 2.577 0.3031 0.0169 -0.0056 33785TIP3 H157929 9.107 1.249 2.534 0.1398 -0.0314 -0.1412 33785TIP3 H257930 9.023 1.371 2.505 2.0505 1.4479 0.3018 33786TIP3 OH257931 6.383 5.356 10.016 0.1309 -0.1572 0.5554 33786TIP3 H157932 6.340 5.404 9.945 0.3152 1.0817 1.2473 33786TIP3 H257933 6.312 5.310 10.061 -0.4357 1.4859 1.3967 33787TIP3 OH257934 4.397 8.570 10.471 0.2841 -0.4709 -0.6228 33787TIP3 H157935 4.472 8.517 10.446 -1.2159 -2.6785 -0.6707 33787TIP3 H257936 4.406 8.581 10.566 0.3321 -1.3003 -0.5250 33788TIP3 OH257937 7.861 0.668 1.883 -0.5629 0.3775 0.2639 33788TIP3 H157938 7.777 0.638 1.847 -0.3969 0.3280 -0.0852 33788TIP3 H257939 7.927 0.627 1.828 -0.3086 0.5133 0.4640 33789TIP3 OH257940 2.532 0.682 3.863 0.5987 0.0535 0.1213 33789TIP3 H157941 2.525 0.776 3.877 -0.7017 -0.1669 1.1456 33789TIP3 H257942 2.605 0.672 3.802 0.3658 1.7550 -0.4791 33790TIP3 OH257943 7.129 1.453 8.559 0.2832 -0.4121 -0.4046 33790TIP3 H157944 7.222 1.437 8.568 0.5027 0.4742 -0.9710 33790TIP3 H257945 7.117 1.545 8.585 -0.5867 -0.7888 0.6234 33791TIP3 OH257946 6.609 0.321 11.453 0.2544 -0.1745 0.7227 33791TIP3 H157947 6.621 0.414 11.432 -1.9289 -0.2870 -1.4248 33791TIP3 H257948 6.605 0.318 11.548 -3.2607 2.5630 0.8524 33792TIP3 OH257949 3.383 1.811 3.677 -0.1684 0.3268 -0.1284 33792TIP3 H157950 3.380 1.895 3.721 0.8641 0.0641 0.4591 33792TIP3 H257951 3.296 1.802 3.636 0.1896 2.3040 -1.4309 33793TIP3 OH257952 7.524 1.226 10.516 -0.4641 0.6157 0.1468 33793TIP3 H157953 7.481 1.206 10.432 -1.1848 0.7894 0.4611 33793TIP3 H257954 7.617 1.218 10.498 -0.6236 -2.6232 0.1047 33794TIP3 OH257955 1.793 8.189 12.585 0.2745 -0.2175 -0.0585 33794TIP3 H157956 1.860 8.127 12.556 1.1473 1.2369 -1.3371 33794TIP3 H257957 1.722 8.179 12.522 0.7537 0.5841 -0.7589 33795TIP3 OH257958 9.922 3.017 12.918 -0.4622 -0.1710 0.3327 33795TIP3 H157959 9.852 3.001 12.982 -1.3100 1.5513 -0.1034 33795TIP3 H257960 10.002 3.018 12.970 -1.0017 -0.0484 1.1827 33796TIP3 OH257961 9.525 2.511 3.784 -0.2683 -0.1925 -0.3063 33796TIP3 H157962 9.580 2.514 3.707 1.7042 -1.2909 0.9706 33796TIP3 H257963 9.525 2.418 3.810 -1.7513 -0.0199 0.4244 33797TIP3 OH257964 6.681 8.488 10.445 -0.0587 0.3875 0.4689 33797TIP3 H157965 6.644 8.498 10.533 -0.3563 -0.4330 0.4433 33797TIP3 H257966 6.627 8.545 10.390 0.0877 0.8548 0.7942 33798TIP3 OH257967 7.735 7.971 10.855 0.3888 0.5265 1.0007 33798TIP3 H157968 7.757 7.930 10.771 -1.1779 2.9715 -0.7523 33798TIP3 H257969 7.802 7.939 10.915 1.7631 -1.1372 -1.2420 33799TIP3 OH257970 8.597 8.709 8.524 -0.3789 0.1929 -0.1402 33799TIP3 H157971 8.539 8.715 8.449 0.0712 -0.8471 -0.6003 33799TIP3 H257972 8.634 8.796 8.534 -1.3853 0.6486 -0.3490 33800TIP3 OH257973 0.939 3.203 8.739 -0.7641 -0.5301 -0.3858 33800TIP3 H157974 0.857 3.215 8.787 -1.9316 1.2607 -2.6164 33800TIP3 H257975 0.912 3.174 8.652 1.0236 -0.5808 -0.9729 33801TIP3 OH257976 10.122 1.885 10.651 0.2226 -0.1637 -0.2636 33801TIP3 H157977 10.103 1.967 10.606 -0.3862 1.5414 2.7779 33801TIP3 H257978 10.206 1.856 10.614 -0.8888 0.2281 -3.3867 33802TIP3 OH257979 4.049 11.178 1.236 0.1231 0.3218 0.8825 33802TIP3 H157980 4.047 11.168 1.141 0.2146 0.0903 0.9053 33802TIP3 H257981 4.086 11.096 1.268 0.9718 0.7640 1.0626 33803TIP3 OH257982 7.469 9.700 12.460 0.4504 -0.5995 0.4885 33803TIP3 H157983 7.401 9.758 12.426 0.3880 -1.5884 -1.1803 33803TIP3 H257984 7.541 9.758 12.485 1.1394 0.1894 -2.8435 33804TIP3 OH257985 4.594 4.189 11.443 -0.6744 0.2686 -0.2500 33804TIP3 H157986 4.576 4.283 11.456 0.9558 0.4227 1.2893 33804TIP3 H257987 4.549 4.146 11.515 1.9465 0.3413 1.5667 33805TIP3 OH257988 8.750 9.801 0.163 -0.5121 0.1938 -0.3164 33805TIP3 H157989 8.786 9.786 0.251 -0.2950 0.9936 -0.2534 33805TIP3 H257990 8.827 9.817 0.109 -0.7144 1.0288 -0.3687 33806TIP3 OH257991 11.836 9.850 1.824 0.2685 -0.2022 -0.4222 33806TIP3 H157992 11.806 9.941 1.826 1.3313 0.2079 -1.4795 33806TIP3 H257993 11.921 9.852 1.868 0.2613 -0.7068 -0.3780 33807TIP3 OH257994 11.693 9.042 0.618 0.1887 0.2985 -0.3734 33807TIP3 H157995 11.754 8.972 0.595 -2.0215 -1.5395 -1.0160 33807TIP3 H257996 11.694 9.044 0.714 -1.2722 -2.2337 -0.2104 33808TIP3 OH257997 7.505 2.999 0.414 0.2306 0.3306 0.1504 33808TIP3 H157998 7.500 2.903 0.408 0.9881 0.3046 -0.0801 33808TIP3 H257999 7.585 3.022 0.367 -1.2418 1.2990 -2.0263 33809TIP3 OH258000 11.714 0.829 2.289 -0.9477 -0.0575 -0.2219 33809TIP3 H158001 11.621 0.808 2.276 -1.0313 -1.3737 2.0384 33809TIP3 H258002 11.719 0.859 2.380 0.9122 -0.4567 -0.1619 33810TIP3 OH258003 4.465 11.178 0.064 -0.0682 -0.2077 -0.1781 33810TIP3 H158004 4.411 11.247 0.102 0.9726 0.8592 -0.5520 33810TIP3 H258005 4.416 11.147 -0.012 0.1238 1.2285 -0.9188 33811TIP3 OH258006 1.264 2.025 8.897 -0.5501 0.1136 0.2951 33811TIP3 H158007 1.292 2.049 8.985 -1.9935 0.1835 0.7648 33811TIP3 H258008 1.327 2.067 8.839 -0.2117 0.9798 1.2637 33812TIP3 OH258009 10.149 4.694 1.645 -0.0010 0.1570 -0.3579 33812TIP3 H158010 10.102 4.676 1.564 2.3876 -0.7708 -1.6449 33812TIP3 H258011 10.236 4.657 1.631 0.0654 -1.4943 3.2699 33813TIP3 OH258012 11.611 4.005 11.740 0.1943 -0.0842 0.0150 33813TIP3 H158013 11.573 3.935 11.687 -0.4773 -0.6465 1.2042 33813TIP3 H258014 11.706 3.993 11.730 0.1086 -1.6665 0.7988 33814TIP3 OH258015 4.642 7.457 1.951 -0.7853 0.0754 -0.6057 33814TIP3 H158016 4.634 7.530 1.889 1.2973 0.2051 -0.8039 33814TIP3 H258017 4.611 7.381 1.903 -1.5318 0.5782 -0.9344 33815TIP3 OH258018 3.188 3.151 12.559 -0.0266 0.0283 0.0632 33815TIP3 H158019 3.124 3.084 12.585 0.4570 -0.1884 0.6959 33815TIP3 H258020 3.142 3.202 12.492 -0.4983 -0.7622 -0.2328 33816TIP3 OH258021 6.742 5.934 1.848 -0.1626 1.1229 -0.2531 33816TIP3 H158022 6.699 5.958 1.766 0.2060 1.6400 -0.2999 33816TIP3 H258023 6.756 6.017 1.893 4.2307 1.5108 -1.9078 33817TIP3 OH258024 9.368 6.010 3.141 0.1353 -0.1435 0.0746 33817TIP3 H158025 9.297 6.049 3.192 0.5354 0.8280 -0.0766 33817TIP3 H258026 9.353 6.041 3.051 -0.3521 -1.5317 -0.3482 33818TIP3 OH258027 6.561 5.292 1.275 -0.3058 1.0342 -0.2449 33818TIP3 H158028 6.527 5.283 1.364 -3.2078 -0.2820 -1.3578 33818TIP3 H258029 6.596 5.206 1.254 -1.6162 0.6733 -1.0634 33819TIP3 OH258030 0.392 7.290 1.999 -0.4708 0.0570 0.0205 33819TIP3 H158031 0.393 7.297 1.903 0.3447 -0.8738 -0.0625 33819TIP3 H258032 0.379 7.379 2.029 -0.4861 0.4057 -0.9617 33820TIP3 OH258033 0.027 3.881 8.197 0.3369 -0.3121 -0.0974 33820TIP3 H158034 0.089 3.953 8.184 -0.3226 0.1103 -0.9965 33820TIP3 H258035 0.048 3.818 8.128 -0.3605 -0.0633 -0.5503 33821TIP3 OH258036 7.623 11.180 9.497 -0.0489 0.5792 -0.0006 33821TIP3 H158037 7.644 11.092 9.465 -2.4739 -0.2881 0.6062 33821TIP3 H258038 7.653 11.238 9.428 -0.8247 -0.9253 -1.6914 33822TIP3 OH258039 7.788 4.826 0.739 -0.4654 0.1963 -0.0214 33822TIP3 H158040 7.878 4.851 0.758 -0.1529 -0.0084 -1.1700 33822TIP3 H258041 7.752 4.800 0.824 1.3835 -2.4288 0.0573 33823TIP3 OH258042 10.277 11.312 11.993 0.3980 0.2917 0.1590 33823TIP3 H158043 10.358 11.276 11.956 -0.7268 0.6261 -2.9563 33823TIP3 H258044 10.208 11.258 11.956 -0.8892 -0.2294 3.0542 33824TIP3 OH258045 1.644 5.464 4.133 -0.0255 -0.3236 0.2561 33824TIP3 H158046 1.722 5.428 4.091 0.6075 1.0659 0.1780 33824TIP3 H258047 1.661 5.455 4.227 0.6668 0.8184 0.2547 33825TIP3 OH258048 0.018 8.432 3.205 -0.5129 0.2880 0.8528 33825TIP3 H158049 -0.015 8.435 3.115 0.8264 0.9580 0.3569 33825TIP3 H258050 0.035 8.339 3.221 -0.4859 0.1947 0.3029 33826TIP3 OH258051 11.204 6.001 10.229 -0.0293 -0.3233 0.5099 33826TIP3 H158052 11.271 6.066 10.247 -0.3763 -0.2147 1.4865 33826TIP3 H258053 11.249 5.917 10.236 0.0749 -0.2392 0.8847 33827TIP3 OH258054 1.918 7.926 0.691 0.1429 -0.1337 0.0714 33827TIP3 H158055 1.984 7.857 0.689 0.6179 0.3057 0.4340 33827TIP3 H258056 1.962 8.000 0.732 -0.5458 0.1970 0.2240 33828TIP3 OH258057 2.722 3.584 12.778 0.7670 -0.1607 0.0507 33828TIP3 H158058 2.816 3.599 12.774 0.7259 -0.0813 -1.3903 33828TIP3 H258059 2.696 3.571 12.686 -0.4113 -1.5281 0.5478 33829TIP3 OH258060 7.979 5.556 8.334 -0.0148 -0.2048 -0.1645 33829TIP3 H158061 7.918 5.606 8.279 0.2969 1.5187 0.9832 33829TIP3 H258062 7.945 5.467 8.330 -1.8939 0.4590 -0.5853 33830TIP3 OH258063 6.462 6.151 2.597 -0.0581 -0.5564 -0.8465 33830TIP3 H158064 6.510 6.112 2.670 -0.9597 0.5972 0.4171 33830TIP3 H258065 6.424 6.232 2.634 -2.0737 -0.8803 -2.0533 33831TIP3 OH258066 3.721 7.869 12.557 0.1223 -0.0878 -0.0134 33831TIP3 H158067 3.721 7.833 12.646 0.7801 -0.0555 0.0110 33831TIP3 H258068 3.766 7.802 12.505 1.0880 0.5480 -0.0264 33832TIP3 OH258069 5.444 0.561 1.778 -0.0630 -0.6033 -0.0001 33832TIP3 H158070 5.426 0.558 1.684 2.3003 -0.5897 -0.5332 33832TIP3 H258071 5.500 0.638 1.789 -0.7597 -0.2814 1.5372 33833TIP3 OH258072 7.776 5.825 12.797 0.2771 0.0514 0.9715 33833TIP3 H158073 7.811 5.753 12.849 -0.4445 0.5432 2.1578 33833TIP3 H258074 7.691 5.845 12.836 -0.3126 0.4130 -0.4201 33834TIP3 OH258075 8.573 4.175 8.601 -0.0537 -1.2577 -0.1843 33834TIP3 H158076 8.499 4.223 8.639 1.1887 2.0290 -1.5083 33834TIP3 H258077 8.593 4.107 8.665 -2.0772 -0.0767 1.8408 33835TIP3 OH258078 8.667 4.518 2.414 -0.0658 -0.0964 -0.4264 33835TIP3 H158079 8.751 4.478 2.389 -0.0132 1.1060 -2.4229 33835TIP3 H258080 8.601 4.455 2.387 0.1478 -0.6629 0.3456 33836TIP3 OH258081 9.139 6.524 1.577 -0.2816 0.3289 -0.1739 33836TIP3 H158082 9.183 6.483 1.651 -2.9613 -0.6667 1.0139 33836TIP3 H258083 9.210 6.554 1.520 1.8605 -0.7479 1.7600 33837TIP3 OH258084 5.666 2.050 8.540 -0.4011 0.9849 -0.1620 33837TIP3 H158085 5.577 2.082 8.556 -0.4443 0.2292 1.2758 33837TIP3 H258086 5.660 2.001 8.458 -0.9850 2.1023 -0.8170 33838TIP3 OH258087 9.979 1.129 4.197 0.0193 0.4426 -0.3913 33838TIP3 H158088 9.969 1.091 4.110 1.1348 1.8116 -1.1524 33838TIP3 H258089 10.035 1.067 4.244 -1.3062 -0.7541 -0.3095 33839TIP3 OH258090 8.004 3.502 4.758 -0.0344 0.3185 0.5033 33839TIP3 H158091 7.924 3.450 4.768 0.4997 -0.2730 2.0298 33839TIP3 H258092 7.993 3.574 4.820 0.9188 -0.1841 1.2783 33840TIP3 OH258093 5.976 10.365 0.440 0.5969 0.2658 0.4535 33840TIP3 H158094 5.943 10.280 0.412 1.9959 -0.0525 -0.2938 33840TIP3 H258095 5.952 10.371 0.532 -1.3690 -0.0069 0.0178 33841TIP3 OH258096 2.372 1.156 8.519 -0.0225 0.4868 -0.2250 33841TIP3 H158097 2.419 1.238 8.504 1.0620 0.0909 0.8665 33841TIP3 H258098 2.406 1.096 8.454 -1.3286 1.0673 -1.4920 33842TIP3 OH258099 6.864 5.148 0.626 -0.3694 -0.1172 0.0207 33842TIP3 H158100 6.932 5.207 0.596 -0.4123 0.3766 0.8515 33842TIP3 H258101 6.810 5.131 0.549 0.4489 -0.1876 -0.5418 33843TIP3 OH258102 9.909 10.956 1.213 0.0665 -0.2477 0.2328 33843TIP3 H158103 9.996 10.921 1.192 -0.5924 -1.9092 0.1257 33843TIP3 H258104 9.891 11.018 1.143 1.0509 -0.0721 0.1154 33844TIP3 OH258105 1.651 2.822 0.890 0.5367 0.6953 0.3951 33844TIP3 H158106 1.736 2.800 0.855 -0.2542 -1.4720 -0.3024 33844TIP3 H258107 1.593 2.751 0.862 -1.3549 1.7281 1.4186 33845TIP3 OH258108 8.063 7.310 0.844 -0.9157 -0.4908 -0.3229 33845TIP3 H158109 8.099 7.305 0.933 -0.1751 0.8115 -0.5239 33845TIP3 H258110 8.054 7.218 0.817 1.0070 -0.8962 0.2573 33846TIP3 OH258111 3.726 9.565 2.614 -0.7825 0.4842 0.2552 33846TIP3 H158112 3.633 9.572 2.636 -0.2058 -0.1799 3.3457 33846TIP3 H258113 3.755 9.656 2.604 -1.4891 0.7423 0.4576 33847TIP3 OH258114 11.467 1.771 1.045 -0.3992 -0.6550 -0.0318 33847TIP3 H158115 11.383 1.806 1.017 -0.1614 1.1356 1.3342 33847TIP3 H258116 11.452 1.677 1.052 -2.9899 -0.2056 2.2585 33848TIP3 OH258117 10.596 9.556 11.085 -0.5730 0.5594 -0.3596 33848TIP3 H158118 10.641 9.473 11.101 -1.4775 -0.3175 -2.0849 33848TIP3 H258119 10.602 9.603 11.168 0.8210 -0.8040 0.3637 33849TIP3 OH258120 4.229 4.286 11.703 -0.1727 0.7421 0.0231 33849TIP3 H158121 4.172 4.354 11.738 -1.2309 0.5045 -1.1632 33849TIP3 H258122 4.317 4.324 11.705 -0.3804 1.1988 1.6687 33850TIP3 OH258123 9.259 7.122 0.707 0.2636 0.0139 0.0135 33850TIP3 H158124 9.173 7.108 0.747 0.9797 -0.5430 1.4493 33850TIP3 H258125 9.277 7.040 0.661 0.5811 -0.4003 0.8477 33851TIP3 OH258126 6.688 0.663 8.616 0.2056 0.1740 -0.6602 33851TIP3 H158127 6.617 0.637 8.674 1.0649 1.5546 1.0874 33851TIP3 H258128 6.647 0.670 8.530 -1.5548 0.0039 0.1248 33852TIP3 OH258129 5.483 11.596 3.277 -0.2237 0.1181 -0.4733 33852TIP3 H158130 5.536 11.671 3.251 2.5546 -0.2469 3.2186 33852TIP3 H258131 5.429 11.628 3.349 0.1811 -1.0682 0.4054 33853TIP3 OH258132 6.247 8.225 10.227 -0.3148 0.4184 -0.1438 33853TIP3 H158133 6.261 8.131 10.217 1.1625 0.6406 -0.4026 33853TIP3 H258134 6.240 8.238 10.322 -1.2158 -0.0194 -0.1355 33854TIP3 OH258135 6.734 11.041 3.334 -0.3472 -0.3039 -0.6569 33854TIP3 H158136 6.767 10.963 3.379 3.9260 1.5222 -0.1687 33854TIP3 H258137 6.765 11.114 3.387 0.3975 1.8380 -3.7708 33855TIP3 OH258138 11.458 2.042 12.347 0.4302 0.5361 -0.7176 33855TIP3 H158139 11.431 2.118 12.399 2.8176 0.2477 1.0861 33855TIP3 H258140 11.537 2.070 12.302 -0.5053 0.1232 -2.7189 33856TIP3 OH258141 2.421 4.831 4.150 0.4300 0.3325 -0.9342 33856TIP3 H158142 2.375 4.800 4.072 1.2493 -0.6372 -1.0649 33856TIP3 H258143 2.390 4.775 4.221 1.8592 -0.7893 -1.1530 33857TIP3 OH258144 10.885 1.479 9.379 -0.2059 -0.5091 0.3616 33857TIP3 H158145 10.791 1.489 9.368 -0.1067 -0.9121 -1.1583 33857TIP3 H258146 10.923 1.534 9.311 0.6068 -1.5275 -0.0431 33858TIP3 OH258147 4.494 2.178 0.760 -0.0428 0.1791 0.1834 33858TIP3 H158148 4.582 2.213 0.775 -0.0977 0.1722 0.5191 33858TIP3 H258149 4.481 2.187 0.665 -0.7997 2.8003 0.4662 33859TIP3 OH258150 5.155 6.776 12.200 -0.0507 -0.3769 -0.2867 33859TIP3 H158151 5.195 6.792 12.114 0.0196 1.4811 0.0550 33859TIP3 H258152 5.143 6.863 12.237 -4.8015 -0.6853 -0.4867 33860TIP3 OH258153 2.193 1.972 1.238 -0.3360 0.0153 0.0275 33860TIP3 H158154 2.265 1.917 1.210 -2.9317 -3.2073 -0.9571 33860TIP3 H258155 2.186 2.039 1.170 0.8083 -0.4864 -0.6083 33861TIP3 OH258156 11.899 8.771 11.720 0.3894 0.2907 0.8770 33861TIP3 H158157 11.818 8.732 11.754 -0.5888 0.0272 -1.5062 33861TIP3 H258158 11.911 8.850 11.771 -0.4472 -0.5126 2.3879 33862TIP3 OH258159 11.593 9.090 9.127 -0.4028 0.5566 -0.1752 33862TIP3 H158160 11.663 9.144 9.164 2.0552 -0.9810 -2.2846 33862TIP3 H258161 11.626 9.063 9.041 -3.1232 -1.2085 -0.7837 33863TIP3 OH258162 6.922 11.193 10.649 -0.0729 -0.5626 0.3122 33863TIP3 H158163 6.934 11.111 10.602 1.5307 0.0808 -0.4943 33863TIP3 H258164 6.992 11.250 10.616 -2.6906 2.0429 -1.1183 33864TIP3 OH258165 2.887 11.017 5.304 -0.4126 -0.3259 -0.1075 33864TIP3 H158166 2.815 11.075 5.327 1.0255 1.0422 1.2309 33864TIP3 H258167 2.958 11.075 5.278 -0.4022 -1.6806 -3.6378 33865TIP3 OH258168 7.354 11.110 11.444 -0.7687 0.4567 0.7646 33865TIP3 H158169 7.277 11.137 11.495 -0.0126 1.1110 1.5934 33865TIP3 H258170 7.374 11.185 11.388 -0.7903 0.2494 0.4762 33866TIP3 OH258171 3.549 2.353 9.138 0.3937 -0.0259 -0.3099 33866TIP3 H158172 3.502 2.330 9.058 -0.4397 -0.5662 0.3107 33866TIP3 H258173 3.611 2.282 9.151 0.6910 0.1805 -0.6003 33867TIP3 OH258174 4.041 8.164 8.929 -0.1727 0.7601 -0.6371 33867TIP3 H158175 3.975 8.106 8.967 1.0821 -0.2426 0.0908 33867TIP3 H258176 4.068 8.120 8.848 0.8896 0.2207 -0.0091 33868TIP3 OH258177 0.114 5.115 0.592 -0.6248 -0.3636 0.8109 33868TIP3 H158178 0.148 5.109 0.503 0.7208 -0.5606 1.3205 33868TIP3 H258179 0.047 5.047 0.597 -2.0138 0.8282 -0.5777 33869TIP3 OH258180 11.405 2.068 12.687 0.0771 -0.3132 0.0314 33869TIP3 H158181 11.437 2.119 12.612 0.8393 0.0868 0.6216 33869TIP3 H258182 11.339 2.124 12.728 -0.7204 -0.7455 -0.6268 33870TIP3 OH258183 5.827 8.806 12.669 0.3141 -0.3028 -0.4796 33870TIP3 H158184 5.860 8.805 12.759 -0.1719 0.1921 -0.2873 33870TIP3 H258185 5.903 8.784 12.615 0.7437 -0.0600 0.0141 33871TIP3 OH258186 11.865 6.857 3.690 -0.3906 -0.3029 -0.5450 33871TIP3 H158187 11.834 6.798 3.759 0.1053 -1.5823 -1.3744 33871TIP3 H258188 11.866 6.803 3.611 0.7950 0.6142 -1.1998 33872TIP3 OH258189 0.105 0.028 9.158 0.3133 -0.2504 -0.7100 33872TIP3 H158190 0.028 0.083 9.172 0.5759 0.2056 -1.0415 33872TIP3 H258191 0.070 -0.055 9.126 -0.2564 -1.0109 1.6510 33873TIP3 OH258192 8.162 8.372 12.119 -0.3668 -0.2240 -0.3485 33873TIP3 H158193 8.240 8.331 12.157 0.3160 1.8810 0.6805 33873TIP3 H258194 8.184 8.465 12.114 -2.9316 0.4887 0.2243 33874TIP3 OH258195 1.523 7.544 3.378 -0.6086 -0.1709 0.2653 33874TIP3 H158196 1.431 7.543 3.350 -0.7861 -1.6688 0.8181 33874TIP3 H258197 1.522 7.589 3.462 -0.4760 1.8116 -0.7269 33875TIP3 OH258198 4.064 4.433 2.523 0.3486 -0.1611 -0.2249 33875TIP3 H158199 4.037 4.376 2.595 -1.5884 1.7263 0.6515 33875TIP3 H258200 4.060 4.377 2.445 -2.6370 -1.0223 0.4206 33876TIP3 OH258201 4.162 9.224 2.578 -0.1253 0.1652 0.5920 33876TIP3 H158202 4.232 9.211 2.642 0.1403 -1.4025 0.0216 33876TIP3 H258203 4.114 9.300 2.611 1.5589 1.0088 1.2264 33877TIP3 OH258204 4.249 4.628 2.926 0.1054 -0.6173 0.1976 33877TIP3 H158205 4.181 4.634 2.859 1.3387 1.6509 -0.9807 33877TIP3 H258206 4.322 4.583 2.882 -0.2598 -2.2876 1.1920 33878TIP3 OH258207 3.837 9.311 8.698 -0.6396 0.4767 0.2346 33878TIP3 H158208 3.902 9.272 8.639 0.0452 1.4782 0.3003 33878TIP3 H258209 3.759 9.321 8.644 0.0643 1.6404 -0.6198 33879TIP3 OH258210 8.430 2.509 2.334 0.3018 -0.2288 0.5266 33879TIP3 H158211 8.473 2.476 2.413 0.5082 -0.3857 0.3478 33879TIP3 H258212 8.338 2.519 2.359 0.5885 0.9873 1.1981 33880TIP3 OH258213 7.740 4.867 9.033 -0.6203 -0.4312 -0.0703 33880TIP3 H158214 7.648 4.893 9.044 -0.0040 0.7815 3.4613 33880TIP3 H258215 7.781 4.944 8.993 -0.7436 -0.0393 0.5363 33881TIP3 OH258216 11.732 4.022 9.555 0.1301 0.4424 -0.2667 33881TIP3 H158217 11.794 3.976 9.611 -0.9947 -0.7809 0.0508 33881TIP3 H258218 11.670 4.062 9.616 0.0295 0.7821 -0.5884 33882TIP3 OH258219 6.281 5.637 9.307 0.2908 -0.6573 0.0121 33882TIP3 H158220 6.238 5.574 9.248 -1.6781 -0.1760 0.8307 33882TIP3 H258221 6.302 5.585 9.385 0.1083 -0.6553 0.0642 33883TIP3 OH258222 11.371 5.538 10.359 0.0478 -0.3523 0.2914 33883TIP3 H158223 11.292 5.545 10.306 -0.8019 -0.9238 1.4428 33883TIP3 H258224 11.443 5.543 10.296 -0.9308 -1.8552 -1.0081 33884TIP3 OH258225 10.484 2.213 0.792 0.5152 0.0441 -0.0175 33884TIP3 H158226 10.430 2.136 0.772 -1.5192 1.2982 0.3073 33884TIP3 H258227 10.523 2.194 0.877 0.3148 -0.7836 -0.1042 33885TIP3 OH258228 2.286 11.488 10.569 -0.4598 0.1159 0.3368 33885TIP3 H158229 2.342 11.417 10.602 -1.9502 -0.3350 2.0482 33885TIP3 H258230 2.284 11.475 10.475 0.2963 -1.3732 0.4948 33886TIP3 OH258231 3.905 6.792 0.483 -0.3633 -0.3569 0.5273 33886TIP3 H158232 3.952 6.851 0.542 -0.2173 -1.3379 1.4140 33886TIP3 H258233 3.972 6.731 0.451 -0.7097 -0.7112 0.4641 33887TIP3 OH258234 1.481 9.226 9.982 -0.0659 -0.0800 -0.3773 33887TIP3 H158235 1.531 9.151 10.016 -0.4484 -1.1859 -2.1165 33887TIP3 H258236 1.538 9.301 9.997 1.4050 -1.0728 -0.7597 33888TIP3 OH258237 2.325 10.670 9.677 0.2876 -0.2895 -0.2997 33888TIP3 H158238 2.368 10.650 9.594 0.4837 -1.7706 0.1364 33888TIP3 H258239 2.388 10.644 9.743 0.2775 1.2096 0.3476 33889TIP3 OH258240 5.005 6.322 12.274 0.1205 0.1237 0.0484 33889TIP3 H158241 5.090 6.340 12.234 -0.8898 3.2717 -0.9725 33889TIP3 H258242 4.975 6.242 12.230 2.5286 -1.1517 0.5479 33890TIP3 OH258243 4.866 3.132 8.984 0.0962 0.3476 -0.2915 33890TIP3 H158244 4.848 3.135 8.890 -0.7691 0.7628 -0.1317 33890TIP3 H258245 4.846 3.221 9.014 -0.9749 -0.1376 0.4966 33891TIP3 OH258246 9.045 4.980 5.107 0.0742 -0.2837 -0.5954 33891TIP3 H158247 9.038 5.012 5.017 0.5084 2.7583 0.3517 33891TIP3 H258248 8.956 4.952 5.129 0.4565 -3.7721 -2.7510 33892TIP3 OH258249 3.151 4.890 4.197 0.2612 0.2335 0.6598 33892TIP3 H158250 3.135 4.964 4.256 -1.3286 -0.5468 1.2740 33892TIP3 H258251 3.074 4.835 4.207 0.0982 -0.1243 -1.9101 33893TIP3 OH258252 5.348 6.716 1.306 0.5135 -0.3960 0.0438 33893TIP3 H158253 5.280 6.669 1.355 0.3271 0.6004 0.7591 33893TIP3 H258254 5.331 6.808 1.323 3.0072 -0.1308 1.5786 33894TIP3 OH258255 11.327 1.386 0.737 -0.1272 0.6182 -0.6888 33894TIP3 H158256 11.353 1.347 0.820 -2.7190 0.4041 0.1216 33894TIP3 H258257 11.403 1.437 0.709 1.1628 -0.1015 1.2995 33895TIP3 OH258258 11.333 4.187 0.375 0.0073 -0.3727 -0.0646 33895TIP3 H158259 11.401 4.253 0.387 1.2098 -1.6861 0.6094 33895TIP3 H258260 11.371 4.126 0.311 -1.3661 -0.0708 -1.2166 33896TIP3 OH258261 4.618 6.167 3.019 -0.5192 0.1917 0.1599 33896TIP3 H158262 4.698 6.210 2.991 -0.1566 -0.3563 0.3509 33896TIP3 H258263 4.570 6.235 3.068 -0.2132 0.5368 -0.0127 33897TIP3 OH258264 10.794 2.449 8.112 0.1122 -0.2589 0.0274 33897TIP3 H158265 10.787 2.371 8.057 1.6881 -1.1771 1.0688 33897TIP3 H258266 10.787 2.522 8.050 -0.9353 -1.1861 -1.0235 33898TIP3 OH258267 6.954 1.807 0.738 -0.2264 -0.2385 0.0218 33898TIP3 H158268 7.002 1.762 0.807 -1.8400 -2.8647 -0.4282 33898TIP3 H258269 6.884 1.853 0.783 1.6447 2.3612 0.5224 33899TIP3 OH258270 11.709 4.919 12.300 -0.1268 0.4660 -0.1804 33899TIP3 H158271 11.776 4.903 12.367 0.9724 -0.3875 -1.4221 33899TIP3 H258272 11.638 4.859 12.323 -0.4765 1.3544 1.1364 33900TIP3 OH258273 5.456 4.219 0.402 0.3457 0.0149 0.0114 33900TIP3 H158274 5.541 4.217 0.358 -0.2593 0.7970 -1.2719 33900TIP3 H258275 5.440 4.129 0.430 1.5771 -0.1424 0.2618 33901TIP3 OH258276 0.046 9.379 2.469 0.3974 0.0024 1.1475 33901TIP3 H158277 0.085 9.296 2.497 -1.7425 -0.9995 1.3721 33901TIP3 H258278 -0.040 9.379 2.511 -1.2002 0.5191 -1.9090 33902TIP3 OH258279 10.352 5.899 2.920 0.5443 -0.0994 -0.4565 33902TIP3 H158280 10.359 5.804 2.927 0.8321 -0.0861 -0.5523 33902TIP3 H258281 10.442 5.931 2.929 0.4462 0.1655 -0.3952 33903TIP3 OH258282 0.235 10.103 9.706 0.1956 -0.6552 -0.0760 33903TIP3 H158283 0.316 10.057 9.687 -0.3159 -1.4607 -0.3302 33903TIP3 H258284 0.176 10.037 9.741 0.1745 0.2432 1.7132 33904TIP3 OH258285 7.454 6.299 3.162 0.3252 -0.1286 -0.0303 33904TIP3 H158286 7.531 6.259 3.202 1.1200 -0.3921 -1.7540 33904TIP3 H258287 7.434 6.243 3.087 -1.1975 0.2703 0.0477 33905TIP3 OH258288 4.121 10.683 2.054 -0.3415 -0.4766 -0.1077 33905TIP3 H158289 4.120 10.596 2.094 1.7892 -0.7467 -0.5377 33905TIP3 H258290 4.145 10.668 1.963 -1.8949 0.4270 -0.7073 33906TIP3 OH258291 8.724 8.614 5.049 -0.0038 -0.3943 0.3456 33906TIP3 H158292 8.714 8.617 4.954 -0.1127 -1.1971 0.3239 33906TIP3 H258293 8.656 8.672 5.082 1.9605 2.3669 -0.1386 33907TIP3 OH258294 11.186 9.927 0.828 0.8415 -0.8366 0.1506 33907TIP3 H158295 11.217 9.862 0.891 -0.3910 -0.7579 0.8716 33907TIP3 H258296 11.214 10.011 0.864 -2.2641 -0.5084 2.2264 33908TIP3 OH258297 4.826 1.451 3.333 0.3504 -0.5874 0.1215 33908TIP3 H158298 4.734 1.431 3.317 -0.2219 1.1960 0.8202 33908TIP3 H258299 4.829 1.473 3.426 1.4733 -0.5545 0.0871 33909TIP3 OH258300 7.577 4.579 3.537 -0.8778 -0.2324 0.1170 33909TIP3 H158301 7.485 4.565 3.562 -0.3465 -2.1783 1.2431 33909TIP3 H258302 7.619 4.607 3.619 0.0062 -2.0070 0.3091 33910TIP3 OH258303 4.948 6.651 3.078 0.1607 0.1920 0.0424 33910TIP3 H158304 4.954 6.714 3.006 -0.4393 1.0116 0.6785 33910TIP3 H258305 5.038 6.620 3.091 0.4325 0.7588 -0.4316 33911TIP3 OH258306 8.900 5.600 3.897 -0.2412 -0.5616 0.4250 33911TIP3 H158307 8.812 5.624 3.927 -0.1648 1.1608 -0.5837 33911TIP3 H258308 8.958 5.659 3.945 0.1689 -0.2282 -0.4536 33912TIP3 OH258309 2.769 9.581 3.067 0.1911 -0.3323 -0.0119 33912TIP3 H158310 2.753 9.493 3.103 0.1241 -0.0457 0.6700 33912TIP3 H258311 2.836 9.566 3.000 -0.6419 -1.0657 -0.7035 33913TIP3 OH258312 1.895 10.723 12.585 -0.0175 0.4898 0.1812 33913TIP3 H158313 1.982 10.758 12.567 0.0032 -0.2027 -1.0950 33913TIP3 H258314 1.876 10.753 12.674 2.1697 -0.6693 1.1131 33914TIP3 OH258315 0.671 9.723 8.975 0.6910 -0.5214 -0.1675 33914TIP3 H158316 0.657 9.781 8.900 -1.1284 0.0493 0.5600 33914TIP3 H258317 0.721 9.776 9.037 -0.3750 0.0628 0.2139 33915TIP3 OH258318 6.969 8.844 3.766 0.0524 0.1060 -1.0328 33915TIP3 H158319 6.965 8.789 3.844 0.6417 -3.3456 -3.2317 33915TIP3 H258320 7.049 8.896 3.776 0.0512 -0.1747 0.6520 33916TIP3 OH258321 0.621 7.229 2.919 0.5048 -0.2748 0.2682 33916TIP3 H158322 0.566 7.230 2.997 0.8079 -0.8083 0.4956 33916TIP3 H258323 0.705 7.266 2.948 -0.1410 1.8954 -0.4136 33917TIP3 OH258324 6.668 6.980 0.432 0.6903 -0.4307 0.3291 33917TIP3 H158325 6.651 6.924 0.508 -0.1038 -0.8636 -0.1546 33917TIP3 H258326 6.660 6.921 0.357 -0.8836 0.4500 -0.2362 33918TIP3 OH258327 3.265 7.220 9.307 0.3304 -0.8248 -0.3086 33918TIP3 H158328 3.315 7.150 9.348 2.0611 1.5241 1.8992 33918TIP3 H258329 3.203 7.248 9.375 0.5261 0.5714 -0.6809 33919TIP3 OH258330 3.555 4.743 4.061 -0.0925 0.1013 0.9132 33919TIP3 H158331 3.460 4.746 4.050 0.1053 -0.0587 -1.1398 33919TIP3 H258332 3.567 4.739 4.156 -2.2105 -1.8114 1.2110 33920TIP3 OH258333 8.482 5.950 0.489 0.3259 0.0636 0.1761 33920TIP3 H158334 8.456 5.932 0.579 -1.4634 0.4927 -0.2143 33920TIP3 H258335 8.517 5.867 0.456 -0.4163 -0.5083 0.8020 33921TIP3 OH258336 9.418 6.135 1.308 -0.1204 -0.4623 -0.0162 33921TIP3 H158337 9.382 6.166 1.390 0.1373 1.3349 -0.5389 33921TIP3 H258338 9.513 6.131 1.323 -0.0144 0.4249 -0.3689 33922TIP3 OH258339 10.358 3.365 10.017 -0.4053 0.4018 -0.1589 33922TIP3 H158340 10.352 3.335 10.108 -1.0969 -0.7669 -0.5629 33922TIP3 H258341 10.379 3.286 9.968 -0.2082 0.9940 -1.0387 33923TIP3 OH258342 5.130 9.999 1.302 -0.3007 -0.9537 0.1209 33923TIP3 H158343 5.093 9.939 1.237 -1.5416 -0.8708 0.7352 33923TIP3 H258344 5.054 10.034 1.348 0.3622 1.3096 -0.3950 33924TIP3 OH258345 2.644 2.664 7.930 0.3767 -0.0746 -0.5567 33924TIP3 H158346 2.549 2.673 7.915 0.4383 0.3973 -0.6727 33924TIP3 H258347 2.682 2.738 7.884 0.6550 0.8802 1.1379 33925TIP3 OH258348 9.891 1.286 11.245 0.5994 -0.2646 0.0113 33925TIP3 H158349 9.984 1.297 11.226 1.2637 0.4859 3.1591 33925TIP3 H258350 9.874 1.346 11.317 -2.0723 -1.2100 0.2605 33926TIP3 OH258351 6.537 7.385 2.898 0.1632 -0.2932 0.1388 33926TIP3 H158352 6.510 7.423 2.981 0.6794 -1.9524 1.1127 33926TIP3 H258353 6.498 7.298 2.897 -1.6586 0.4102 -2.3767 33927TIP3 OH258354 3.922 11.167 3.321 0.0656 0.4739 -0.3187 33927TIP3 H158355 3.854 11.100 3.323 -0.4154 0.9651 0.1303 33927TIP3 H258356 3.934 11.186 3.228 2.5169 -2.5109 -0.7731 33928TIP3 OH258357 5.743 6.897 9.111 -0.0120 0.3727 0.4033 33928TIP3 H158358 5.666 6.884 9.166 0.2654 0.8440 0.9100 33928TIP3 H258359 5.720 6.855 9.028 -0.3807 -0.4766 0.9162 33929TIP3 OH258360 2.399 2.606 1.310 0.0355 0.1646 -0.3578 33929TIP3 H158361 2.348 2.603 1.391 0.2707 1.4236 -0.1401 33929TIP3 H258362 2.356 2.544 1.252 1.0088 -2.2631 1.3471 33930TIP3 OH258363 7.760 3.395 11.894 -0.1502 -0.2505 0.1346 33930TIP3 H158364 7.745 3.486 11.870 -0.2253 -0.6374 -1.4509 33930TIP3 H258365 7.854 3.389 11.909 -0.5073 0.7085 3.3116 33931TIP3 OH258366 9.151 8.738 9.920 -0.0731 -0.0371 -0.2746 33931TIP3 H158367 9.096 8.709 9.848 -0.8917 1.4703 -0.2990 33931TIP3 H258368 9.224 8.676 9.921 0.7358 0.6837 -3.3200 33932TIP3 OH258369 1.398 9.250 1.846 0.5228 0.2765 0.5653 33932TIP3 H158370 1.460 9.306 1.799 -0.8906 -0.3874 -2.3417 33932TIP3 H258371 1.432 9.161 1.834 0.5390 0.1393 1.5350 33933TIP3 OH258372 1.732 7.009 13.040 -0.7984 -0.7056 0.7068 33933TIP3 H158373 1.693 7.081 12.992 -0.4050 -0.3434 0.9286 33933TIP3 H258374 1.756 6.945 12.973 -0.9498 -0.5376 0.4928 33934TIP3 OH258375 8.006 2.637 1.236 -0.0275 0.2533 0.0702 33934TIP3 H158376 8.038 2.725 1.254 1.0998 0.1378 -1.2189 33934TIP3 H258377 7.970 2.642 1.148 2.1658 -1.0552 -0.9923 33935TIP3 OH258378 10.585 5.796 10.482 -0.1900 0.1664 -0.2807 33935TIP3 H158379 10.522 5.751 10.539 -0.1568 -1.7527 -1.6428 33935TIP3 H258380 10.536 5.811 10.401 0.2073 1.5024 -0.2929 33936TIP3 OH258381 2.521 0.709 10.257 0.2069 -0.5767 0.0427 33936TIP3 H158382 2.470 0.744 10.184 1.2994 0.6549 -0.1462 33936TIP3 H258383 2.456 0.697 10.327 -0.2663 1.5597 0.0200 33937TIP3 OH258384 4.650 1.278 11.462 -0.7457 -0.3101 -0.2485 33937TIP3 H158385 4.706 1.297 11.386 -0.0075 0.6613 0.4989 33937TIP3 H258386 4.579 1.342 11.456 -0.5069 -0.0110 0.0404 33938TIP3 OH258387 11.335 1.004 3.074 0.2099 -0.0897 0.2648 33938TIP3 H158388 11.429 1.019 3.065 0.1365 0.8302 0.9025 33938TIP3 H258389 11.318 0.927 3.020 1.4021 -0.5296 0.4736 33939TIP3 OH258390 0.392 4.686 0.673 0.3137 0.1066 0.1145 33939TIP3 H158391 0.478 4.650 0.695 -0.2783 -1.9769 -0.6967 33939TIP3 H258392 0.331 4.641 0.731 -0.5270 -0.6906 -1.3217 33940TIP3 OH258393 1.784 9.841 1.319 0.4830 -0.5056 -0.1600 33940TIP3 H158394 1.855 9.797 1.367 0.3389 -1.4177 -0.7682 33940TIP3 H258395 1.804 9.934 1.328 0.9495 -0.6849 0.9186 33941TIP3 OH258396 9.847 10.257 12.148 -0.6716 0.0518 0.6234 33941TIP3 H158397 9.908 10.213 12.207 0.3434 1.2917 0.5417 33941TIP3 H258398 9.875 10.231 12.061 -1.4536 -0.8581 0.6233 33942TIP3 OH258399 3.222 8.344 11.672 0.2829 -0.1361 -0.0216 33942TIP3 H158400 3.303 8.337 11.622 -0.2195 -0.2671 -0.8274 33942TIP3 H258401 3.247 8.316 11.761 1.3519 0.8548 0.0122 33943TIP3 OH258402 6.951 2.186 11.773 0.0568 0.2196 0.3667 33943TIP3 H158403 6.857 2.199 11.761 0.0434 -0.1286 0.0459 33943TIP3 H258404 6.989 2.210 11.688 -0.0011 -2.0136 -0.3541 33944TIP3 OH258405 5.617 5.849 1.159 0.0518 0.3004 -0.1945 33944TIP3 H158406 5.673 5.905 1.212 0.9105 -0.2208 -0.5286 33944TIP3 H258407 5.585 5.782 1.219 -1.0958 1.2103 0.2393 33945TIP3 OH258408 11.389 9.411 12.098 0.3339 0.5192 -0.1734 33945TIP3 H158409 11.407 9.463 12.177 0.6286 0.4353 -0.1822 33945TIP3 H258410 11.468 9.358 12.087 -0.1144 -0.2134 0.0597 33946TIP3 OH258411 4.468 0.866 0.536 -0.0529 0.0594 -0.0668 33946TIP3 H158412 4.447 0.862 0.443 -2.3236 0.7645 0.3286 33946TIP3 H258413 4.458 0.959 0.559 0.9771 -0.0207 0.7721 33947TIP3 OH258414 10.648 0.404 9.158 -0.2574 0.0320 -0.5029 33947TIP3 H158415 10.691 0.318 9.164 -2.0625 -0.8857 -0.0309 33947TIP3 H258416 10.713 0.460 9.116 1.3758 -1.2853 0.1246 33948TIP3 OH258417 9.277 2.623 9.273 -0.9985 -0.5054 -0.0690 33948TIP3 H158418 9.348 2.651 9.215 -1.0860 -0.2462 -0.0515 33948TIP3 H258419 9.310 2.543 9.315 0.7740 1.5033 2.7101 33949TIP3 OH258420 6.286 1.677 1.225 -0.6002 0.6457 0.0088 33949TIP3 H158421 6.309 1.769 1.213 -0.5896 0.5463 -0.7834 33949TIP3 H258422 6.288 1.664 1.320 0.5716 1.1607 0.0779 33950TIP3 OH258423 3.881 11.566 3.511 0.1152 -0.0847 -0.3051 33950TIP3 H158424 3.809 11.507 3.488 0.3742 -0.4451 -0.1999 33950TIP3 H258425 3.874 11.638 3.449 0.5795 -0.8570 -1.2846 33951TIP3 OH258426 0.841 1.675 8.544 -0.1501 -0.0919 0.3296 33951TIP3 H158427 0.820 1.652 8.454 -1.1826 -1.3001 0.8607 33951TIP3 H258428 0.914 1.737 8.536 -0.7102 0.4099 -1.3477 33952TIP3 OH258429 8.739 6.160 10.242 -0.1756 -0.1114 -0.2091 33952TIP3 H158430 8.674 6.092 10.224 -1.1050 0.5391 0.5378 33952TIP3 H258431 8.809 6.145 10.179 -0.2213 -1.9286 0.1293 33953TIP3 OH258432 4.466 9.985 3.287 0.0953 -0.7353 -0.2705 33953TIP3 H158433 4.505 10.010 3.204 0.7858 0.9467 0.5174 33953TIP3 H258434 4.513 9.905 3.312 -0.3757 -1.4712 -1.6332 33954TIP3 OH258435 5.526 11.832 2.671 0.1272 -0.1647 -0.5043 33954TIP3 H158436 5.503 11.837 2.764 2.3655 -1.5734 0.2077 33954TIP3 H258437 5.530 11.923 2.643 -2.4949 0.2668 0.1894 33955TIP3 OH258438 0.523 8.455 3.871 -0.3678 0.1044 0.1568 33955TIP3 H158439 0.519 8.546 3.901 2.4822 0.2970 0.2521 33955TIP3 H258440 0.471 8.406 3.935 0.9374 1.2405 2.1863 33956TIP3 OH258441 9.166 10.922 9.572 0.0250 0.4613 0.2192 33956TIP3 H158442 9.250 10.937 9.527 0.2905 0.3009 0.6504 33956TIP3 H258443 9.191 10.877 9.652 -0.4547 0.6621 0.4812 33957TIP3 OH258444 11.440 5.727 9.318 -0.1559 -0.3177 0.5716 33957TIP3 H158445 11.530 5.718 9.288 -0.6805 1.4073 -1.7607 33957TIP3 H258446 11.442 5.797 9.382 0.1551 -0.1687 0.3996 33958TIP3 OH258447 4.841 1.178 0.757 0.0650 0.0050 0.2510 33958TIP3 H158448 4.863 1.263 0.795 -0.0179 0.1323 0.0156 33958TIP3 H258449 4.810 1.198 0.669 -2.3728 -0.0294 1.0416 33959TIP3 OH258450 9.769 2.916 10.658 -0.2663 -0.2105 0.1819 33959TIP3 H158451 9.799 2.964 10.581 -1.2734 -0.6065 -0.4721 33959TIP3 H258452 9.703 2.972 10.698 -0.7335 -0.5987 -0.0295 33960TIP3 OH258453 11.114 2.562 1.973 0.5570 0.1103 0.2530 33960TIP3 H158454 11.068 2.514 1.905 -1.2616 1.6865 0.2903 33960TIP3 H258455 11.176 2.618 1.926 -0.0300 0.5042 -0.0615 33961TIP3 OH258456 6.874 3.517 3.415 -0.0675 -0.4923 0.6144 33961TIP3 H158457 6.839 3.452 3.476 -1.7083 0.2864 0.5707 33961TIP3 H258458 6.844 3.601 3.450 0.1005 0.0703 -0.5411 33962TIP3 OH258459 4.238 1.577 3.491 -0.0387 -0.3622 -0.3698 33962TIP3 H158460 4.205 1.571 3.581 2.5927 -1.4711 0.6029 33962TIP3 H258461 4.194 1.505 3.446 -0.3074 -0.7047 0.4063 33963TIP3 OH258462 10.425 3.206 9.580 -0.0894 0.1864 0.0418 33963TIP3 H158463 10.337 3.231 9.554 -0.6162 -0.0129 1.5453 33963TIP3 H258464 10.467 3.176 9.499 -0.9631 1.4893 -0.9278 33964TIP3 OH258465 10.350 6.033 12.927 0.1444 -0.2969 -0.1592 33964TIP3 H158466 10.338 5.989 13.011 -0.0465 1.2464 0.6566 33964TIP3 H258467 10.445 6.030 12.912 0.4430 1.0372 1.0887 33965TIP3 OH258468 5.392 2.397 10.491 0.4679 -0.1467 0.0900 33965TIP3 H158469 5.422 2.347 10.566 2.2095 1.0273 0.2287 33965TIP3 H258470 5.403 2.488 10.516 -2.3446 0.3890 -0.2691 33966TIP3 OH258471 0.149 2.579 11.512 -0.5059 0.0517 -0.3531 33966TIP3 H158472 0.176 2.621 11.594 2.1253 -1.7023 -0.1912 33966TIP3 H258473 0.201 2.623 11.445 -1.1630 0.1286 -0.8155 33967TIP3 OH258474 3.801 8.711 9.746 -0.5959 -0.2577 -0.2294 33967TIP3 H158475 3.708 8.733 9.743 -0.4871 0.1171 -0.8690 33967TIP3 H258476 3.834 8.732 9.659 0.5103 1.4754 0.5564 33968TIP3 OH258477 3.780 5.907 2.227 0.1329 0.1427 -0.4201 33968TIP3 H158478 3.802 5.817 2.205 -0.8652 -0.6232 1.4987 33968TIP3 H258479 3.859 5.941 2.269 0.1560 -0.1892 -0.1898 33969TIP3 OH258480 10.945 2.949 3.929 0.1631 -0.5416 -0.8782 33969TIP3 H158481 11.018 2.970 3.871 0.6187 -0.3898 -0.2557 33969TIP3 H258482 10.985 2.907 4.004 -0.5902 -2.3605 -1.4444 33970TIP3 OH258483 2.491 8.275 0.550 0.5211 0.2643 -0.1619 33970TIP3 H158484 2.539 8.300 0.470 1.2263 -1.0218 -0.1779 33970TIP3 H258485 2.405 8.315 0.540 -0.5742 -2.3839 -3.1543 33971TIP3 OH258486 5.559 4.517 9.592 0.1753 -0.3772 0.9433 33971TIP3 H158487 5.578 4.516 9.498 -2.8085 -0.2113 0.2588 33971TIP3 H258488 5.567 4.609 9.618 -1.4053 -0.0331 0.2661 33972TIP3 OH258489 1.939 9.746 3.350 -0.8036 -0.2064 0.0790 33972TIP3 H158490 1.863 9.748 3.291 -2.0463 -1.4353 1.5498 33972TIP3 H258491 1.903 9.724 3.435 1.0446 0.7923 1.1884 33973TIP3 OH258492 3.127 4.913 9.989 -0.4362 0.2571 0.3886 33973TIP3 H158493 3.061 4.854 10.025 1.5364 -3.2183 -1.1564 33973TIP3 H258494 3.079 4.966 9.925 -1.8472 -2.2156 -0.7820 33974TIP3 OH258495 10.668 10.088 0.429 0.2022 0.1176 0.6401 33974TIP3 H158496 10.731 10.160 0.436 0.5351 0.1012 -1.6290 33974TIP3 H258497 10.600 10.121 0.370 -0.1274 -1.0915 0.3260 33975TIP3 OH258498 8.998 3.684 4.393 0.1000 -0.0561 -0.2765 33975TIP3 H158499 8.934 3.617 4.368 1.6851 -0.6981 -3.1081 33975TIP3 H258500 8.950 3.766 4.389 -0.5752 -0.4984 -2.4752 33976TIP3 OH258501 1.064 7.804 3.873 -0.7187 0.4510 -0.3923 33976TIP3 H158502 1.057 7.709 3.864 0.2373 0.4148 -0.9241 33976TIP3 H258503 1.093 7.817 3.963 -0.9245 0.2424 -0.2945 33977TIP3 OH258504 5.122 7.655 11.867 -0.3845 -0.1878 0.2259 33977TIP3 H158505 5.191 7.589 11.866 -0.9153 -0.7466 -0.5766 33977TIP3 H258506 5.133 7.700 11.950 -0.1281 -1.4086 0.8697 33978TIP3 OH258507 2.663 10.543 10.571 0.5043 -0.5275 -0.0508 33978TIP3 H158508 2.704 10.466 10.610 -1.1868 0.0795 3.2277 33978TIP3 H258509 2.572 10.516 10.555 0.5422 0.0342 -1.3843 33979TIP3 OH258510 10.669 8.498 10.804 -0.4214 -0.3868 -0.6880 33979TIP3 H158511 10.650 8.573 10.747 -2.4925 -0.9536 -0.8204 33979TIP3 H258512 10.728 8.443 10.752 1.6832 1.3973 -0.3315 33980TIP3 OH258513 2.170 6.238 12.301 -0.4694 -0.0255 0.4933 33980TIP3 H158514 2.259 6.272 12.298 0.3658 -2.0560 0.3631 33980TIP3 H258515 2.142 6.233 12.210 0.2002 -1.4971 0.3325 33981TIP3 OH258516 2.669 2.634 1.195 -0.3729 -0.3939 -0.2526 33981TIP3 H158517 2.643 2.677 1.113 -0.7885 3.5518 1.6806 33981TIP3 H258518 2.588 2.631 1.246 0.4027 -0.0480 1.0434 33982TIP3 OH258519 6.669 9.951 0.526 0.6094 0.0089 1.0627 33982TIP3 H158520 6.694 9.998 0.447 2.0502 -1.2118 0.7329 33982TIP3 H258521 6.752 9.917 0.561 -0.3410 -2.9304 0.8023 33983TIP3 OH258522 4.532 0.363 11.498 0.8151 -0.9406 -0.2034 33983TIP3 H158523 4.582 0.370 11.416 -0.7173 0.6438 -1.0689 33983TIP3 H258524 4.461 0.302 11.477 0.2374 -0.2835 -0.1651 33984TIP3 OH258525 8.787 1.619 2.731 -0.0466 -0.2987 0.0300 33984TIP3 H158526 8.742 1.538 2.753 -2.4230 1.4350 2.1274 33984TIP3 H258527 8.720 1.673 2.689 1.2500 0.8674 -0.6206 33985TIP3 OH258528 4.246 3.302 12.570 0.6482 -1.0978 -0.3245 33985TIP3 H158529 4.152 3.314 12.580 1.1480 1.4596 2.7298 33985TIP3 H258530 4.270 3.357 12.495 0.0633 1.0093 0.9494 33986TIP3 OH258531 8.397 10.747 9.397 0.0365 0.1084 0.2807 33986TIP3 H158532 8.411 10.672 9.455 1.9130 -0.5186 -0.8729 33986TIP3 H258533 8.475 10.800 9.408 -0.3678 0.8582 -0.3923 33987TIP3 OH258534 6.510 0.757 10.488 -0.0935 -0.4160 0.3086 33987TIP3 H158535 6.462 0.717 10.416 2.6760 0.4849 -2.2450 33987TIP3 H258536 6.448 0.757 10.561 -3.1280 -1.2643 -2.0435 33988TIP3 OH258537 10.371 6.903 10.980 -0.2194 0.7169 -0.5498 33988TIP3 H158538 10.282 6.876 10.958 -0.4507 1.4458 -0.5399 33988TIP3 H258539 10.408 6.829 11.028 -1.7369 1.4129 1.8577 33989TIP3 OH258540 7.429 4.462 11.921 0.3394 0.0382 -0.5894 33989TIP3 H158541 7.442 4.437 11.830 0.0330 -0.5263 -0.4872 33989TIP3 H258542 7.336 4.448 11.937 0.3886 0.1408 -0.1936 33990TIP3 OH258543 9.771 3.436 3.903 -0.2192 0.0670 0.0922 33990TIP3 H158544 9.804 3.436 3.814 -0.8451 -1.6088 -0.1708 33990TIP3 H258545 9.846 3.464 3.956 0.5984 -0.3487 -0.8129 33991TIP3 OH258546 7.803 7.086 12.110 -0.1155 -0.0929 -0.4354 33991TIP3 H158547 7.829 7.167 12.065 2.2101 -0.3289 0.3872 33991TIP3 H258548 7.832 7.016 12.052 1.9127 -0.3775 0.8424 33992TIP3 OH258549 1.064 11.276 12.894 -0.6122 -0.0900 -0.6226 33992TIP3 H158550 1.144 11.225 12.909 0.1873 0.6481 -2.1660 33992TIP3 H258551 1.010 11.260 12.971 0.8448 -0.9508 0.2488 33993TIP3 OH258552 0.039 8.918 10.933 -0.6011 -0.3228 0.2780 33993TIP3 H158553 0.027 8.859 11.007 -0.5760 0.0079 0.5478 33993TIP3 H258554 0.119 8.887 10.891 -0.4721 -0.3546 0.5440 33994TIP3 OH258555 5.425 10.431 9.770 -0.0134 0.1971 -0.0944 33994TIP3 H158556 5.518 10.453 9.778 0.2206 -0.7290 -0.1846 33994TIP3 H258557 5.384 10.470 9.847 0.2427 1.6113 -0.6279 33995TIP3 OH258558 2.806 5.921 3.693 -0.1980 -0.4831 0.0865 33995TIP3 H158559 2.900 5.920 3.709 -0.2221 1.2990 0.5622 33995TIP3 H258560 2.795 5.874 3.611 1.3839 1.1779 -1.1508 33996TIP3 OH258561 5.413 2.567 4.065 -0.2625 -0.9623 0.5711 33996TIP3 H158562 5.348 2.633 4.088 0.9211 0.9196 -1.2470 33996TIP3 H258563 5.362 2.486 4.056 -2.0162 0.0348 1.1117 33997TIP3 OH258564 6.570 1.429 9.748 0.0047 0.7640 -0.4489 33997TIP3 H158565 6.543 1.376 9.823 -0.6399 0.6827 -0.7360 33997TIP3 H258566 6.666 1.420 9.745 0.0208 0.6387 0.2617 33998TIP3 OH258567 8.534 2.754 10.808 -0.5960 0.2861 -0.3414 33998TIP3 H158568 8.453 2.727 10.850 0.2848 -1.8608 0.1423 33998TIP3 H258569 8.579 2.672 10.788 1.3025 1.3938 -0.9032 33999TIP3 OH258570 11.110 4.337 4.609 0.2317 0.6330 -0.9637 33999TIP3 H158571 11.062 4.355 4.528 0.6137 1.0867 -1.0957 33999TIP3 H258572 11.066 4.260 4.646 -0.0887 0.5570 -1.4828 34000TIP3 OH258573 9.399 8.279 1.857 0.3007 -0.4666 -0.0487 34000TIP3 H158574 9.368 8.212 1.797 0.1560 1.3203 -2.1125 34000TIP3 H258575 9.320 8.319 1.893 0.3859 -1.6934 1.6119 34001TIP3 OH258576 0.069 2.640 9.136 0.4104 0.3240 -0.0265 34001TIP3 H158577 0.008 2.586 9.186 1.1871 -0.2200 0.3616 34001TIP3 H258578 0.142 2.581 9.116 -0.1049 0.3733 -2.2471 34002TIP3 OH258579 4.111 3.823 8.849 0.2984 -0.7188 0.3239 34002TIP3 H158580 4.144 3.906 8.817 -3.3444 0.7913 -0.0117 34002TIP3 H258581 4.127 3.761 8.777 -0.1029 0.5743 -0.9111 34003TIP3 OH258582 3.414 5.497 9.005 0.3089 0.2652 -0.2736 34003TIP3 H158583 3.419 5.575 9.060 -1.0761 -0.4270 0.8839 34003TIP3 H258584 3.501 5.490 8.966 0.1788 2.9609 -1.2601 34004TIP3 OH258585 3.855 2.407 4.056 0.0519 0.2627 -0.5304 34004TIP3 H158586 3.882 2.472 3.991 0.7257 -0.4131 -0.9428 34004TIP3 H258587 3.897 2.436 4.137 -0.8441 1.1467 -0.3671 34005TIP3 OH258588 9.879 2.999 8.456 0.5996 -0.1450 -0.2140 34005TIP3 H158589 9.974 2.999 8.458 0.7361 3.4378 0.8166 34005TIP3 H258590 9.853 3.007 8.548 -0.6306 -0.0742 -0.5414 34006TIP3 OH258591 4.256 3.214 4.070 -0.0583 0.0596 0.1574 34006TIP3 H158592 4.212 3.218 3.985 -0.8648 0.2210 0.5813 34006TIP3 H258593 4.340 3.172 4.051 0.7132 2.0053 -1.1260 34007TIP3 OH258594 8.052 5.757 12.949 0.2539 -0.3870 -0.5766 34007TIP3 H158595 8.130 5.713 12.984 0.8388 0.1906 -1.1370 34007TIP3 H258596 8.054 5.739 12.855 0.6875 1.0999 -0.8675 34008TIP3 OH258597 5.234 6.863 8.407 -0.6170 0.0091 0.0356 34008TIP3 H158598 5.257 6.954 8.389 0.5684 -0.2037 0.3332 34008TIP3 H258599 5.318 6.820 8.423 -1.1693 -1.0992 0.0928 34009TIP3 OH258600 8.797 11.530 9.704 -0.1319 -0.1042 0.2986 34009TIP3 H158601 8.863 11.491 9.761 3.0170 0.1190 -2.8815 34009TIP3 H258602 8.784 11.618 9.740 -0.1543 -0.7487 1.9984 34010TIP3 OH258603 1.117 5.082 3.659 0.2391 0.5050 -0.1637 34010TIP3 H158604 1.076 5.131 3.587 1.0295 1.1036 -0.2216 34010TIP3 H258605 1.053 5.086 3.730 0.6547 2.4435 0.1493 34011TIP3 OH258606 2.993 7.239 11.316 0.0698 0.4838 -0.0636 34011TIP3 H158607 2.945 7.217 11.236 1.3899 1.5269 -1.2115 34011TIP3 H258608 3.067 7.293 11.285 -0.0469 1.9333 1.9909 34012TIP3 OH258609 7.987 2.680 8.463 -0.1138 0.1655 -0.0155 34012TIP3 H158610 7.923 2.677 8.534 -0.2737 1.0230 -0.1187 34012TIP3 H258611 8.071 2.667 8.506 -0.3439 -1.1165 0.1075 34013TIP3 OH258612 5.412 0.498 10.808 0.6701 0.2378 0.2431 34013TIP3 H158613 5.480 0.481 10.874 1.0170 2.1449 0.4421 34013TIP3 H258614 5.455 0.555 10.744 -0.3883 0.4682 -0.2817 34014TIP3 OH258615 4.111 9.777 4.283 0.1796 -0.0526 0.0471 34014TIP3 H158616 4.169 9.830 4.337 0.9412 0.6519 -1.3960 34014TIP3 H258617 4.057 9.728 4.345 -0.3538 2.1843 1.4451 34015TIP3 OH258618 7.657 7.933 1.928 0.0499 0.1420 0.5877 34015TIP3 H158619 7.632 8.023 1.950 -1.2281 0.5153 -1.9639 34015TIP3 H258620 7.573 7.890 1.910 0.8107 -0.4317 -1.9340 34016TIP3 OH258621 7.975 6.305 2.875 0.0126 -0.4289 0.0426 34016TIP3 H158622 7.954 6.398 2.890 -1.0222 -0.9839 2.4850 34016TIP3 H258623 8.066 6.297 2.903 0.0170 -0.1959 0.1034 34017TIP3 OH258624 8.528 4.880 11.819 0.3535 0.3430 -0.1349 34017TIP3 H158625 8.538 4.975 11.812 -0.0246 0.3277 -1.1449 34017TIP3 H258626 8.503 4.852 11.730 -0.2553 -0.6031 0.3141 34018TIP3 OH258627 7.373 11.833 10.655 0.2701 0.5105 0.1469 34018TIP3 H158628 7.301 11.882 10.615 -1.4211 -1.2824 0.7859 34018TIP3 H258629 7.363 11.851 10.749 0.4613 0.0082 0.2622 34019TIP3 OH258630 8.808 10.905 2.247 -0.4012 0.2614 -0.0622 34019TIP3 H158631 8.825 10.811 2.241 -0.7284 0.1886 0.1501 34019TIP3 H258632 8.875 10.944 2.191 1.5695 0.0867 2.0201 34020TIP3 OH258633 6.773 3.033 12.313 -0.1284 -0.0198 0.0584 34020TIP3 H158634 6.738 2.953 12.351 -2.4388 -1.2396 -3.9629 34020TIP3 H258635 6.867 3.029 12.329 -0.5588 -1.8105 2.7271 34021TIP3 OH258636 11.746 9.479 10.155 0.1442 0.2487 0.7916 34021TIP3 H158637 11.699 9.417 10.212 1.2709 0.8162 2.4047 34021TIP3 H258638 11.677 9.536 10.120 -0.4439 1.2323 3.3083 34022TIP3 OH258639 6.195 4.911 3.352 -0.0919 -0.1044 -0.6936 34022TIP3 H158640 6.210 5.000 3.383 2.0597 -0.5178 -0.3629 34022TIP3 H258641 6.149 4.867 3.423 0.1961 0.3500 -0.2277 34023TIP3 OH258642 10.479 10.109 9.023 0.2348 0.0172 -0.0773 34023TIP3 H158643 10.504 10.028 8.978 -1.8627 -1.1642 0.7217 34023TIP3 H258644 10.483 10.086 9.116 -0.6177 0.7458 0.1520 34024TIP3 OH258645 8.986 0.650 4.687 0.0618 -0.3270 0.4307 34024TIP3 H158646 9.074 0.666 4.722 0.2643 -1.1297 0.2970 34024TIP3 H258647 8.965 0.730 4.637 -0.4928 1.1244 2.8475 34025TIP3 OH258648 6.416 3.432 11.657 0.7725 0.4192 -0.3173 34025TIP3 H158649 6.446 3.342 11.670 2.1943 0.8967 -0.1613 34025TIP3 H258650 6.344 3.443 11.719 -0.1466 -0.9325 -1.0921 34026TIP3 OH258651 9.105 2.806 9.175 -0.2737 0.4747 0.0117 34026TIP3 H158652 9.185 2.858 9.174 -0.4086 0.6743 -0.4802 34026TIP3 H258653 9.132 2.721 9.211 -0.2830 1.2351 1.8955 34027TIP3 OH258654 10.786 5.512 2.254 -0.1024 0.2013 -0.3069 34027TIP3 H158655 10.852 5.539 2.318 -3.0033 3.5332 1.6267 34027TIP3 H258656 10.713 5.480 2.306 -1.9729 1.5171 -1.9774 34028TIP3 OH258657 5.805 10.945 2.731 -0.5783 -0.0785 -0.4151 34028TIP3 H158658 5.867 11.018 2.734 0.4482 -0.9600 -0.1184 34028TIP3 H258659 5.733 10.974 2.787 0.5280 0.0713 0.9756 34029TIP3 OH258660 3.604 4.806 7.622 -0.0399 -0.0496 -0.1921 34029TIP3 H158661 3.548 4.730 7.640 -0.2502 -0.0807 -0.9470 34029TIP3 H258662 3.693 4.771 7.622 -0.1889 -0.5051 -1.4583 34030TIP3 OH258663 3.047 11.455 0.137 0.0730 0.3951 0.1210 34030TIP3 H158664 3.068 11.549 0.133 -0.9825 0.6163 -2.6898 34030TIP3 H258665 3.131 11.411 0.141 0.7188 1.4456 -1.1713 34031TIP3 OH258666 11.455 2.434 12.740 -0.4564 -0.6002 0.2904 34031TIP3 H158667 11.511 2.359 12.721 -0.9681 -1.0630 0.5819 34031TIP3 H258668 11.470 2.494 12.666 1.9295 0.2217 1.3265 34032TIP3 OH258669 8.614 8.750 0.006 -0.1413 -0.1049 -0.5413 34032TIP3 H158670 8.523 8.779 -0.004 0.2288 0.8755 -1.1109 34032TIP3 H258671 8.617 8.712 0.094 -1.4404 -1.4570 -1.0274 34033TIP3 OH258672 10.731 6.450 12.505 -0.0904 0.1359 0.1322 34033TIP3 H158673 10.676 6.409 12.571 1.3377 -1.6229 0.3175 34033TIP3 H258674 10.690 6.427 12.421 -2.0851 2.6394 0.2967 34034TIP3 OH258675 11.680 0.650 0.055 -0.3696 0.1555 0.3479 34034TIP3 H158676 11.633 0.730 0.079 -0.0806 0.1640 0.8890 34034TIP3 H258677 11.668 0.591 0.130 -0.4214 -0.2391 0.0327 34035TIP3 OH258678 8.600 10.727 1.071 0.1777 -0.2249 0.6693 34035TIP3 H158679 8.570 10.689 0.988 0.6626 1.3868 -0.2779 34035TIP3 H258680 8.680 10.774 1.048 -0.1594 0.9790 1.8596 34036TIP3 OH258681 2.784 9.764 2.574 -0.0056 0.5112 -0.3071 34036TIP3 H158682 2.874 9.732 2.564 -0.1557 -0.3007 0.7341 34036TIP3 H258683 2.794 9.856 2.598 0.6414 0.0793 1.2371 34037TIP3 OH258684 5.490 8.918 1.206 -0.0729 0.0352 -0.0213 34037TIP3 H158685 5.414 8.928 1.264 0.1228 -0.4367 0.3214 34037TIP3 H258686 5.557 8.879 1.262 -0.6038 -2.6507 -1.1142 34038TIP3 OH258687 3.861 10.148 1.958 -0.3825 -0.2896 0.0346 34038TIP3 H158688 3.791 10.090 1.930 -0.2260 -1.0955 1.2120 34038TIP3 H258689 3.817 10.229 1.984 -0.6758 -0.1222 -0.9623 34039TIP3 OH258690 10.766 6.699 11.962 -0.1813 0.2912 0.5681 34039TIP3 H158691 10.768 6.782 11.915 0.7974 0.5777 1.0916 34039TIP3 H258692 10.751 6.723 12.053 -0.3622 -0.1396 0.6529 34040TIP3 OH258693 10.707 8.339 9.700 -0.1742 -0.1209 0.6524 34040TIP3 H158694 10.772 8.282 9.659 0.2167 0.5911 0.2708 34040TIP3 H258695 10.743 8.357 9.787 0.0907 0.1717 0.4861 34041TIP3 OH258696 1.728 7.579 9.870 0.2064 0.3843 0.0494 34041TIP3 H158697 1.736 7.486 9.891 -0.3896 -0.0357 -1.4246 34041TIP3 H258698 1.650 7.584 9.814 1.9601 1.2463 -2.5348 34042TIP3 OH258699 11.477 7.585 4.654 -0.6441 -0.4748 0.1581 34042TIP3 H158700 11.479 7.622 4.566 2.2131 -1.3214 -0.2268 34042TIP3 H258701 11.429 7.650 4.706 -2.0772 0.2071 -1.9035 34043TIP3 OH258702 1.139 7.797 12.797 -0.0537 -0.0636 -0.4247 34043TIP3 H158703 1.175 7.840 12.874 -0.0425 -1.2398 0.2409 34043TIP3 H258704 1.174 7.848 12.723 -0.8917 1.7179 0.3311 34044TIP3 OH258705 9.419 4.819 12.547 -0.0020 -0.1288 -0.4962 34044TIP3 H158706 9.487 4.777 12.599 0.0881 -0.1024 -0.5935 34044TIP3 H258707 9.377 4.748 12.499 -0.9003 -0.3249 0.5407 34045TIP3 OH258708 2.754 8.793 4.026 -0.1015 -0.3938 0.2412 34045TIP3 H158709 2.682 8.856 4.025 -0.6221 -0.9086 2.3005 34045TIP3 H258710 2.726 8.725 3.964 -1.2487 -0.4360 0.7787 34046TIP3 OH258711 11.687 0.445 0.243 -0.6087 -0.3165 0.6453 34046TIP3 H158712 11.710 0.360 0.205 -0.4476 0.3729 -0.8755 34046TIP3 H258713 11.610 0.427 0.296 -1.2550 -1.2413 -0.5485 34047TIP3 OH258714 1.932 9.203 4.208 0.1934 -0.0186 0.0666 34047TIP3 H158715 1.879 9.258 4.266 -0.0685 -1.3446 1.1439 34047TIP3 H258716 1.955 9.261 4.135 -0.2741 1.4356 1.0133 34048TIP3 OH258717 0.921 5.720 9.970 -0.2904 0.5154 -0.3395 34048TIP3 H158718 0.861 5.748 10.040 -0.6429 0.6777 -0.7029 34048TIP3 H258719 0.889 5.766 9.892 -0.6606 -0.6212 -0.8815 34049TIP3 OH258720 10.980 0.954 8.881 -0.5751 0.6583 0.2154 34049TIP3 H158721 11.070 0.980 8.860 -0.0587 -0.1533 1.3074 34049TIP3 H258722 10.929 1.034 8.872 -0.3937 0.5148 -3.6929 34050TIP3 OH258723 0.608 10.525 9.140 0.7166 0.1861 0.1840 34050TIP3 H158724 0.533 10.529 9.080 -1.3163 1.3202 2.6396 34050TIP3 H258725 0.608 10.435 9.173 0.3246 0.2469 0.3424 34051TIP3 OH258726 5.233 11.383 2.419 0.2231 0.0518 0.5785 34051TIP3 H158727 5.146 11.420 2.404 0.4096 0.5297 0.6681 34051TIP3 H258728 5.230 11.348 2.508 -0.7669 -2.4427 -0.3364 34052TIP3 OH258729 11.511 0.326 11.422 -0.5469 -0.6843 -0.1312 34052TIP3 H158730 11.466 0.408 11.404 0.1221 -0.1409 0.6162 34052TIP3 H258731 11.604 0.348 11.421 -0.2026 -1.8934 -2.2164 34053TIP3 OH258732 9.016 10.810 3.063 0.3693 0.0227 0.4528 34053TIP3 H158733 8.963 10.849 3.133 0.7695 2.4550 -0.5062 34053TIP3 H258734 8.976 10.842 2.982 1.7566 -0.1860 -0.3499 34054TIP3 OH258735 6.613 1.239 8.355 -0.3851 -0.1356 -0.0181 34054TIP3 H158736 6.589 1.248 8.447 0.4796 1.0529 0.1127 34054TIP3 H258737 6.704 1.267 8.352 0.2527 -2.1376 -0.9019 34055TIP3 OH258738 1.165 7.328 11.955 0.7355 0.1621 0.3196 34055TIP3 H158739 1.134 7.373 11.877 0.8124 -0.5782 -0.1559 34055TIP3 H258740 1.230 7.265 11.922 0.1886 -0.7200 0.8601 34056TIP3 OH258741 9.139 1.638 12.194 -0.4390 -0.7599 0.0451 34056TIP3 H158742 9.081 1.569 12.164 -1.0854 0.5064 -1.7577 34056TIP3 H258743 9.208 1.643 12.127 -1.1846 1.2442 -0.6574 34057TIP3 OH258744 11.105 1.450 8.755 -0.1134 -0.2258 -0.0103 34057TIP3 H158745 11.196 1.434 8.781 -0.1394 -1.7190 -0.7381 34057TIP3 H258746 11.053 1.423 8.830 0.0140 0.2115 0.2398 34058TIP3 OH258747 5.011 0.593 11.087 0.4918 -0.2072 -0.0835 34058TIP3 H158748 5.056 0.612 11.005 -0.2058 -1.0324 -0.6770 34058TIP3 H258749 4.965 0.675 11.108 0.9654 0.1257 -0.3049 34059TIP3 OH258750 6.109 7.439 0.969 0.1255 0.7059 0.1226 34059TIP3 H158751 6.119 7.489 1.050 1.3193 1.0322 -0.2128 34059TIP3 H258752 6.014 7.434 0.955 -0.0368 2.1912 0.5736 34060TIP3 OH258753 3.429 1.859 8.891 0.0417 0.5152 -0.2736 34060TIP3 H158754 3.434 1.832 8.799 -0.3757 -0.4048 -0.0450 34060TIP3 H258755 3.441 1.778 8.940 -0.1975 0.9238 0.4754 34061TIP3 OH258756 6.041 8.243 3.490 0.2110 -0.6150 0.1905 34061TIP3 H158757 6.002 8.162 3.525 -0.9106 0.4838 1.6091 34061TIP3 H258758 5.972 8.282 3.437 -0.4490 0.9356 2.0594 34062TIP3 OH258759 4.164 4.519 1.569 0.9534 -0.1887 -0.5729 34062TIP3 H158760 4.244 4.468 1.556 -0.1910 -1.7545 -1.8728 34062TIP3 H258761 4.106 4.493 1.497 -0.4007 1.5864 -0.2096 34063TIP3 OH258762 9.414 7.645 3.042 -0.0811 0.1251 0.2944 34063TIP3 H158763 9.433 7.584 2.970 -0.7431 1.0504 -0.6946 34063TIP3 H258764 9.336 7.692 3.014 -0.1158 0.7974 1.4526 34064TIP3 OH258765 11.047 9.646 12.070 -0.6867 -0.1323 0.0881 34064TIP3 H158766 11.100 9.648 12.150 -0.8330 -0.7059 0.2073 34064TIP3 H258767 11.108 9.668 12.000 -0.1737 -1.1937 0.1721 34065TIP3 OH258768 9.487 8.252 10.047 0.2918 -0.1955 0.0529 34065TIP3 H158769 9.457 8.216 10.131 -1.2471 1.0102 0.0535 34065TIP3 H258770 9.494 8.175 9.990 -2.1727 -0.6615 0.2654 34066TIP3 OH258771 11.218 11.754 9.478 0.1007 -0.1973 0.7589 34066TIP3 H158772 11.282 11.776 9.411 0.2788 0.1045 1.0238 34066TIP3 H258773 11.244 11.806 9.554 -0.2046 -0.3984 1.0047 34067TIP3 OH258774 5.118 2.247 0.912 0.4974 -0.1646 -0.3928 34067TIP3 H158775 5.092 2.179 0.849 -0.2167 -0.6291 0.3918 34067TIP3 H258776 5.183 2.299 0.864 -1.1997 0.5025 -2.0973 34068TIP3 OH258777 11.750 10.439 3.429 -0.0949 -0.0855 -0.5632 34068TIP3 H158778 11.749 10.426 3.524 -2.5694 0.7367 -0.4166 34068TIP3 H258779 11.768 10.532 3.417 -0.3818 -0.0690 -0.8734 34069TIP3 OH258780 0.801 8.094 8.160 -0.2353 -0.5083 0.1554 34069TIP3 H158781 0.806 8.141 8.077 1.7302 0.3262 0.6815 34069TIP3 H258782 0.726 8.133 8.205 -0.6211 -0.1711 -0.7442 34070TIP3 OH258783 9.781 2.333 12.127 -0.0299 0.0595 0.0151 34070TIP3 H158784 9.724 2.258 12.110 0.0633 -0.1277 0.5348 34070TIP3 H258785 9.848 2.300 12.185 -0.5412 0.7796 1.0401 34071TIP3 OH258786 0.740 1.270 0.570 -0.1757 -0.3605 0.1452 34071TIP3 H158787 0.778 1.311 0.648 1.5639 -2.5611 0.5735 34071TIP3 H258788 0.658 1.231 0.601 0.6153 -1.4154 0.9768 34072TIP3 OH258789 0.754 6.781 0.035 -0.2526 0.3818 0.2620 34072TIP3 H158790 0.736 6.868 0.070 -0.6441 0.6163 -0.5006 34072TIP3 H258791 0.695 6.772 -0.040 -1.8902 -1.4590 1.6776 34073TIP3 OH258792 9.669 2.502 2.881 0.0733 -0.3800 0.1915 34073TIP3 H158793 9.588 2.525 2.835 0.3685 -0.3672 -0.3254 34073TIP3 H258794 9.641 2.484 2.970 -0.4199 0.2155 0.1653 34074TIP3 OH258795 10.324 3.441 12.588 -0.4760 -0.1558 0.6812 34074TIP3 H158796 10.416 3.462 12.600 -0.3177 -0.3496 -0.1544 34074TIP3 H258797 10.300 3.480 12.504 -1.0550 -0.4219 0.7123 34075TIP3 OH258798 8.322 2.271 12.694 0.3438 -0.3647 0.5122 34075TIP3 H158799 8.371 2.343 12.733 0.8749 -0.0429 -0.7244 34075TIP3 H258800 8.263 2.313 12.631 -0.3244 -0.8981 0.7630 34076TIP3 OH258801 6.129 5.407 9.858 -0.0209 0.3198 0.2029 34076TIP3 H158802 6.073 5.417 9.935 -0.3055 1.2287 -0.1035 34076TIP3 H258803 6.068 5.396 9.785 0.2170 0.5200 -0.0294 34077TIP3 OH258804 10.253 8.256 3.275 0.5759 0.1859 -0.1053 34077TIP3 H158805 10.310 8.210 3.213 -2.2268 -2.5014 -0.9568 34077TIP3 H258806 10.178 8.283 3.222 -0.8884 -0.2021 1.6721 34078TIP3 OH258807 2.963 7.851 9.594 -0.2261 0.0219 -0.4530 34078TIP3 H158808 2.887 7.793 9.602 -0.2257 0.0643 -0.1256 34078TIP3 H258809 2.975 7.887 9.682 0.3006 -0.1459 -0.4530 34079TIP3 OH258810 4.508 5.031 9.060 -0.5451 0.6222 0.4220 34079TIP3 H158811 4.426 5.072 9.032 -0.0172 1.5250 0.1387 34079TIP3 H258812 4.541 4.988 8.981 -1.8878 -1.7940 1.0960 34080TIP3 OH258813 11.771 2.412 11.730 -0.1125 -0.0087 -0.1685 34080TIP3 H158814 11.757 2.325 11.767 1.3153 -0.3278 -0.3186 34080TIP3 H258815 11.775 2.398 11.635 1.2068 0.0162 -0.1446 34081TIP3 OH258816 3.648 4.164 0.895 -0.0889 0.4369 -0.1067 34081TIP3 H158817 3.719 4.206 0.943 0.5436 -0.0632 -0.5747 34081TIP3 H258818 3.600 4.237 0.855 -1.1166 0.9136 1.8885 34082TIP3 OH258819 10.237 10.319 2.987 0.1527 0.0183 0.6673 34082TIP3 H158820 10.265 10.275 2.907 -0.0927 -2.5200 1.8721 34082TIP3 H258821 10.290 10.281 3.056 -0.9891 0.7004 1.9890 34083TIP3 OH258822 3.057 5.253 2.669 -0.6173 -0.0312 -0.2660 34083TIP3 H158823 3.020 5.299 2.592 -2.3832 -0.5949 0.1921 34083TIP3 H258824 3.114 5.318 2.710 -1.5466 1.1219 -0.7174 34084TIP3 OH258825 1.828 6.540 2.288 -0.1134 0.0799 -0.2285 34084TIP3 H158826 1.794 6.496 2.366 -0.2595 -2.3769 -1.5516 34084TIP3 H258827 1.923 6.537 2.299 -0.1473 2.2966 1.0961 34085TIP3 OH258828 3.971 7.299 3.331 0.2145 -0.3405 0.3939 34085TIP3 H158829 4.039 7.292 3.264 0.7977 -1.1834 1.0595 34085TIP3 H258830 3.889 7.283 3.284 0.5957 -0.6873 -0.1591 34086TIP3 OH258831 2.574 5.114 10.208 -0.1174 -0.8999 -0.2342 34086TIP3 H158832 2.544 5.025 10.227 -1.3145 -0.2558 1.0950 34086TIP3 H258833 2.645 5.103 10.145 1.8066 -3.0362 2.0828 34087TIP3 OH258834 5.069 10.512 9.315 -0.9886 -0.0046 0.0179 34087TIP3 H158835 5.011 10.523 9.390 0.2790 0.5497 0.9642 34087TIP3 H258836 5.157 10.529 9.350 -0.4556 1.4301 -1.8317 34088TIP3 OH258837 3.102 5.730 2.655 -0.0900 -0.7771 -0.0105 34088TIP3 H158838 3.120 5.701 2.566 0.6837 -1.3814 0.3324 34088TIP3 H258839 3.093 5.825 2.647 0.7190 -0.7350 -0.6224 34089TIP3 OH258840 6.315 10.569 12.376 -0.5349 0.3837 0.0823 34089TIP3 H158841 6.340 10.517 12.299 0.4079 0.2166 0.4752 34089TIP3 H258842 6.382 10.547 12.442 -2.1687 -0.6704 1.4857 34090TIP3 OH258843 8.543 1.475 11.185 -0.1889 -0.3012 0.0779 34090TIP3 H158844 8.512 1.530 11.113 1.6394 0.5098 -0.1413 34090TIP3 H258845 8.530 1.528 11.263 -0.2083 -0.3284 0.0934 34091TIP3 OH258846 0.319 6.376 11.816 -0.6357 -0.2035 0.0733 34091TIP3 H158847 0.387 6.378 11.749 1.3837 1.2651 1.9885 34091TIP3 H258848 0.259 6.446 11.791 0.1121 0.3493 -0.2417 34092TIP3 OH258849 6.494 1.729 8.212 -0.3102 -0.4776 -0.2685 34092TIP3 H158850 6.536 1.675 8.279 -0.1167 -1.7949 -1.3986 34092TIP3 H258851 6.480 1.669 8.139 0.1443 1.0719 -1.6916 34093TIP3 OH258852 5.526 9.716 9.675 -0.2083 -0.5370 -1.0520 34093TIP3 H158853 5.530 9.684 9.765 3.1528 1.6991 -0.2363 34093TIP3 H258854 5.548 9.641 9.621 -1.8785 -1.8170 -0.0374 34094TIP3 OH258855 9.103 10.874 10.437 -0.3428 -0.3373 -0.3330 34094TIP3 H158856 9.115 10.842 10.527 -0.9260 -0.3731 -0.2658 34094TIP3 H258857 9.036 10.817 10.400 -1.7780 1.1051 -0.0452 34095TIP3 OH258858 6.509 8.896 2.655 -0.1170 -0.2639 0.5645 34095TIP3 H158859 6.583 8.899 2.595 0.3901 0.5052 1.2035 34095TIP3 H258860 6.467 8.982 2.645 -0.6849 -0.5425 0.5064 34096TIP3 OH258861 2.349 0.763 10.472 -0.0438 -0.3871 -0.5261 34096TIP3 H158862 2.267 0.723 10.442 -0.7511 0.4960 0.1631 34096TIP3 H258863 2.346 0.852 10.437 -0.8676 0.6677 1.9421 34097TIP3 OH258864 9.147 8.121 0.478 -1.0859 -0.4727 0.2583 34097TIP3 H158865 9.059 8.086 0.462 -0.8314 -0.2156 -2.0147 34097TIP3 H258866 9.132 8.212 0.505 -1.5380 -0.5704 0.3522 34098TIP3 OH258867 5.968 4.451 12.481 -0.4060 -0.4501 -0.0040 34098TIP3 H158868 6.033 4.501 12.432 -1.1636 -0.4086 -1.0024 34098TIP3 H258869 5.974 4.362 12.444 0.8484 -1.1234 1.6700 34099TIP3 OH258870 11.677 11.597 0.990 -0.0605 0.1589 0.0576 34099TIP3 H158871 11.609 11.542 1.028 1.0784 -0.5321 1.1573 34099TIP3 H258872 11.669 11.681 1.035 -1.4655 0.7782 -1.2591 34100TIP3 OH258873 2.545 11.202 2.260 -0.1634 0.2591 -0.4802 34100TIP3 H158874 2.609 11.133 2.243 -0.7619 0.2502 -3.2073 34100TIP3 H258875 2.477 11.161 2.313 -0.9972 -1.6234 -2.8558 34101TIP3 OH258876 1.647 5.963 4.020 0.0859 0.4871 0.4582 34101TIP3 H158877 1.588 6.020 4.070 1.1945 0.9613 1.2826 34101TIP3 H258878 1.658 5.886 4.076 0.4440 0.5207 0.4366 34102TIP3 OH258879 5.739 3.124 9.114 0.1871 -0.0847 -0.1299 34102TIP3 H158880 5.794 3.199 9.138 -0.3561 0.3890 -0.3361 34102TIP3 H258881 5.798 3.064 9.069 0.6145 0.2531 -0.0304 34103TIP3 OH258882 0.357 4.999 12.495 0.0509 -0.4809 0.2870 34103TIP3 H158883 0.324 5.037 12.413 0.3186 0.6653 0.6867 34103TIP3 H258884 0.298 4.926 12.513 -1.4047 0.6201 0.2176 34104TIP3 OH258885 10.769 4.635 12.892 -0.3122 -0.2847 0.0104 34104TIP3 H158886 10.682 4.597 12.901 -0.5648 0.5001 1.2304 34104TIP3 H258887 10.793 4.660 12.981 0.1332 1.7226 -0.6156 34105TIP3 OH258888 5.152 6.657 4.741 0.2584 0.0315 0.0355 34105TIP3 H158889 5.197 6.709 4.808 -1.4041 1.3162 0.2161 34105TIP3 H258890 5.193 6.684 4.659 -1.4545 2.8005 -0.0472 34106TIP3 OH258891 3.747 10.455 1.119 0.1092 -0.3840 0.4617 34106TIP3 H158892 3.706 10.437 1.034 1.9225 -1.3360 -0.2754 34106TIP3 H258893 3.713 10.540 1.145 -2.0651 -0.9834 -0.2065 34107TIP3 OH258894 0.624 9.864 10.715 0.1004 0.5706 0.0356 34107TIP3 H158895 0.639 9.797 10.648 -1.8531 -0.1543 0.2670 34107TIP3 H258896 0.549 9.913 10.683 0.3660 1.4780 0.7691 34108TIP3 OH258897 0.004 5.117 1.646 -0.0587 -0.0219 0.0627 34108TIP3 H158898 0.051 5.083 1.570 -1.2653 0.7769 -1.0903 34108TIP3 H258899 0.018 5.052 1.715 2.2545 -0.0571 -0.3742 34109TIP3 OH258900 9.976 10.842 4.738 0.1329 0.6109 0.4737 34109TIP3 H158901 9.994 10.906 4.807 3.1779 0.7834 -0.3395 34109TIP3 H258902 10.031 10.869 4.665 -1.9169 -0.3852 -1.5710 34110TIP3 OH258903 5.792 1.038 9.150 -0.6791 -0.2314 -0.4269 34110TIP3 H158904 5.834 1.013 9.232 -0.9613 -1.8817 -0.7469 34110TIP3 H258905 5.786 1.134 9.154 -0.1546 -0.2394 1.1974 34111TIP3 OH258906 3.914 2.417 9.871 0.1628 -0.0365 0.3108 34111TIP3 H158907 3.910 2.335 9.921 0.5070 0.0887 0.5512 34111TIP3 H258908 3.830 2.459 9.889 -1.7176 -2.0247 -2.8277 34112TIP3 OH258909 6.031 8.260 11.458 0.7277 0.0202 0.4703 34112TIP3 H158910 6.006 8.328 11.520 -0.3931 1.1082 -1.0907 34112TIP3 H258911 5.977 8.277 11.381 1.4079 -1.8282 -0.4736 34113TIP3 OH258912 11.152 5.833 12.394 -0.2867 -0.2830 -0.0242 34113TIP3 H158913 11.109 5.752 12.422 1.4304 -1.0265 0.5627 34113TIP3 H258914 11.187 5.813 12.307 -0.6409 0.1357 -0.2658 34114TIP3 OH258915 11.818 11.644 2.944 -0.1384 0.2263 -0.0575 34114TIP3 H158916 11.843 11.631 2.853 3.2157 -0.4287 0.8203 34114TIP3 H258917 11.745 11.706 2.940 0.7899 1.3090 -3.0908 34115TIP3 OH258918 4.064 7.414 8.894 -0.3762 -0.5115 0.3350 34115TIP3 H158919 4.090 7.328 8.928 0.2903 -0.9621 -1.2238 34115TIP3 H258920 3.978 7.399 8.854 -0.9706 -0.0824 1.4334 34116TIP3 OH258921 1.598 2.277 8.582 0.1612 0.5413 0.6154 34116TIP3 H158922 1.686 2.313 8.591 -0.1188 1.1394 1.0158 34116TIP3 H258923 1.578 2.284 8.489 0.5981 0.2464 0.4965 34117TIP3 OH258924 9.398 7.859 9.721 0.1498 0.6699 -0.1539 34117TIP3 H158925 9.435 7.771 9.731 -1.9152 -0.4762 -1.6664 34117TIP3 H258926 9.305 7.843 9.702 -0.3511 3.2123 -0.1497 34118TIP3 OH258927 0.258 4.051 2.584 0.0701 0.1020 -0.3702 34118TIP3 H158928 0.315 4.026 2.657 -0.5131 0.6691 0.2990 34118TIP3 H258929 0.307 4.117 2.536 0.1202 0.3353 -0.0012 34119TIP3 OH258930 0.991 5.563 10.585 -0.3811 0.8505 -0.2699 34119TIP3 H158931 0.913 5.556 10.641 0.9844 -3.5408 1.4861 34119TIP3 H258932 1.059 5.598 10.643 0.2068 -0.4355 -0.1641 34120TIP3 OH258933 0.905 5.900 12.176 0.7678 -0.1411 -0.1814 34120TIP3 H158934 0.937 5.850 12.101 -0.8936 0.9966 -1.7422 34120TIP3 H258935 0.851 5.837 12.224 -1.6140 0.0883 -2.3230 34121TIP3 OH258936 11.551 2.724 11.033 -0.2542 0.0320 0.0015 34121TIP3 H158937 11.533 2.654 11.095 0.2188 0.1478 0.2706 34121TIP3 H258938 11.638 2.756 11.056 -0.4725 0.7287 -0.0958 34122TIP3 OH258939 1.067 5.017 0.499 0.0420 0.4044 0.0926 34122TIP3 H158940 1.044 4.995 0.590 -0.4478 0.4730 -0.0093 34122TIP3 H258941 1.012 5.092 0.478 0.8868 1.0212 0.0595 34123TIP3 OH258942 4.490 6.159 12.725 0.3473 0.3851 -0.0612 34123TIP3 H158943 4.457 6.071 12.711 0.5904 0.0748 1.1960 34123TIP3 H258944 4.444 6.190 12.803 2.9457 -0.0589 1.7679 34124TIP3 OH258945 3.235 8.609 2.221 0.1850 0.2438 -0.2108 34124TIP3 H158946 3.324 8.646 2.220 0.6226 -0.7530 -1.6916 34124TIP3 H258947 3.192 8.652 2.295 1.0040 2.8325 -1.1564 34125TIP3 OH258948 10.898 4.702 0.384 0.3133 0.0565 -0.4076 34125TIP3 H158949 10.806 4.679 0.397 0.0870 -0.3619 -2.4984 34125TIP3 H258950 10.946 4.631 0.426 -0.0315 2.6485 5.3227 34126TIP3 OH258951 11.181 0.856 0.993 -0.2599 0.6481 -0.3953 34126TIP3 H158952 11.171 0.871 1.087 -1.3560 -1.0483 -0.1952 34126TIP3 H258953 11.213 0.766 0.987 -0.5219 0.6178 -1.6639 34127TIP3 OH258954 8.710 4.698 10.426 -0.0799 -0.2378 0.0476 34127TIP3 H158955 8.743 4.742 10.504 2.0319 -1.6156 0.0048 34127TIP3 H258956 8.778 4.713 10.360 0.1437 -2.4941 -0.2949 34128TIP3 OH258957 0.970 5.213 3.875 0.1486 0.6486 -0.0998 34128TIP3 H158958 0.951 5.175 3.961 -2.3275 1.0511 -0.3986 34128TIP3 H258959 1.056 5.255 3.886 2.5774 -3.8508 0.5614 34129TIP3 OH258960 4.770 6.549 2.442 -0.1660 0.5490 0.0194 34129TIP3 H158961 4.836 6.605 2.402 1.0958 -0.5258 0.5114 34129TIP3 H258962 4.820 6.494 2.502 -1.2176 -1.6995 -1.0718 34130TIP3 OH258963 4.043 7.861 0.406 -0.1046 0.3750 0.2152 34130TIP3 H158964 3.947 7.853 0.414 -0.1617 -1.8481 -1.5935 34130TIP3 H258965 4.077 7.827 0.489 -0.8734 -0.1970 0.3071 34131TIP3 OH258966 10.302 10.349 0.544 -0.0304 0.2466 -0.0471 34131TIP3 H158967 10.226 10.408 0.547 0.6560 1.1444 0.3414 34131TIP3 H258968 10.373 10.405 0.514 0.1789 -0.9410 -1.9224 34132TIP3 OH258969 3.202 0.634 2.575 0.0380 -0.6887 0.1861 34132TIP3 H158970 3.181 0.724 2.602 0.3972 -0.3550 -0.6120 34132TIP3 H258971 3.118 0.588 2.580 -0.2633 -0.1677 0.0635 34133TIP3 OH258972 8.192 10.755 1.451 -0.2412 -0.2667 -0.3814 34133TIP3 H158973 8.250 10.812 1.401 -1.2303 -1.7383 -3.4910 34133TIP3 H258974 8.106 10.795 1.442 -0.3558 -0.2308 0.7435 34134TIP3 OH258975 5.691 8.373 12.498 -0.1519 -0.2479 0.0663 34134TIP3 H158976 5.650 8.322 12.569 -0.5635 -0.0854 -0.0515 34134TIP3 H258977 5.751 8.312 12.456 -0.1653 -0.4493 0.3357 34135TIP3 OH258978 3.999 9.278 2.870 -0.0069 -0.0705 0.7275 34135TIP3 H158979 3.994 9.255 2.963 1.9251 1.1185 1.1812 34135TIP3 H258980 4.092 9.298 2.856 -0.0280 -1.3998 -1.7731 34136TIP3 OH258981 1.257 3.703 1.186 0.1604 -0.3408 0.0565 34136TIP3 H158982 1.209 3.733 1.109 -1.3623 -0.3377 0.9648 34136TIP3 H258983 1.348 3.696 1.157 -0.2245 0.5895 -1.4619 34137TIP3 OH258984 9.629 10.264 0.327 -0.1310 0.1056 -0.1821 34137TIP3 H158985 9.574 10.340 0.311 -0.0854 -0.0129 -0.9349 34137TIP3 H258986 9.627 10.252 0.422 -2.7037 -0.8461 -0.2935 34138TIP3 OH258987 6.667 2.258 12.414 -0.5109 -0.5538 0.6837 34138TIP3 H158988 6.757 2.250 12.444 -0.5979 -1.3232 0.7743 34138TIP3 H258989 6.671 2.239 12.320 -0.5883 -0.7257 0.7132 34139TIP3 OH258990 3.990 10.769 0.314 -0.0020 -0.0232 -0.4739 34139TIP3 H158991 3.971 10.683 0.275 2.5232 -0.4869 -0.8389 34139TIP3 H258992 3.993 10.828 0.239 -0.4142 0.1304 -0.3701 34140TIP3 OH258993 5.977 11.288 0.700 -0.1477 0.2921 0.3532 34140TIP3 H158994 5.949 11.379 0.711 0.6100 0.4344 1.2090 34140TIP3 H258995 6.002 11.259 0.788 1.6806 -0.0466 -0.2433 34141TIP3 OH258996 6.449 1.426 1.182 0.3657 -0.0738 -0.1270 34141TIP3 H158997 6.372 1.406 1.235 1.0407 -0.6081 0.6974 34141TIP3 H258998 6.432 1.513 1.146 -1.7415 -1.2082 -2.0987 34142TIP3 OH258999 2.770 10.558 12.275 0.4388 -0.7542 -0.0186 34142TIP3 H159000 2.828 10.607 12.216 -0.0957 -1.7953 -1.4622 34142TIP3 H259001 2.691 10.544 12.223 0.0501 -1.9234 0.8704 34143TIP3 OH259002 2.707 6.436 10.689 0.5821 0.4393 -0.6475 34143TIP3 H159003 2.677 6.519 10.726 -0.0981 1.1376 -2.5903 34143TIP3 H259004 2.784 6.460 10.636 1.8389 -0.5956 0.6453 34144TIP3 OH259005 5.034 8.013 1.725 0.1631 -0.1395 0.1786 34144TIP3 H159006 4.977 7.956 1.673 -0.8131 -1.2445 2.3161 34144TIP3 H259007 5.098 7.954 1.764 0.6785 0.5937 0.4596 34145TIP3 OH259008 1.807 6.825 1.807 0.6411 -0.0863 0.4769 34145TIP3 H159009 1.831 6.802 1.897 -0.6092 0.0757 0.8598 34145TIP3 H259010 1.883 6.873 1.774 1.4564 -0.8656 1.1573 34146TIP3 OH259011 10.772 11.269 11.327 -0.1030 0.4877 0.4105 34146TIP3 H159012 10.678 11.252 11.317 0.0639 -1.2012 1.2780 34146TIP3 H259013 10.808 11.256 11.240 -0.0648 -3.8188 0.8633 34147TIP3 OH259014 10.455 8.326 3.820 -0.0170 0.0991 0.0736 34147TIP3 H159015 10.518 8.272 3.868 -1.3796 -0.4544 1.3153 34147TIP3 H259016 10.403 8.263 3.770 0.0203 0.4961 -0.4725 34148TIP3 OH259017 5.607 1.048 4.909 0.3276 0.6514 0.0610 34148TIP3 H159018 5.664 0.978 4.877 -1.2186 -0.5075 -0.2483 34148TIP3 H259019 5.649 1.077 4.991 0.2004 -1.7145 1.0374 34149TIP3 OH259020 2.995 1.540 11.570 -0.4852 0.3126 -0.2262 34149TIP3 H159021 2.979 1.616 11.626 -1.9246 0.9126 -1.3853 34149TIP3 H259022 2.936 1.552 11.496 0.4803 -1.0843 -1.2757 34150TIP3 OH259023 3.656 5.210 10.267 -0.0503 -0.0926 -0.1404 34150TIP3 H159024 3.651 5.116 10.250 -0.7050 -0.1054 0.0940 34150TIP3 H259025 3.663 5.217 10.362 0.0498 0.0909 -0.1621 34151TIP3 OH259026 3.060 2.507 3.039 0.6510 -0.4212 0.2815 34151TIP3 H159027 3.086 2.471 2.954 0.1548 1.5787 -0.7872 34151TIP3 H259028 3.017 2.434 3.084 0.2801 -1.3389 -1.4909 34152TIP3 OH259029 3.458 11.806 12.549 0.5619 -0.0253 -0.1706 34152TIP3 H159030 3.445 11.874 12.616 0.3622 0.0615 -0.2950 34152TIP3 H259031 3.370 11.772 12.533 0.6990 -0.5336 0.1180 34153TIP3 OH259032 10.843 8.514 9.171 -0.6377 -0.3420 0.4223 34153TIP3 H159033 10.887 8.543 9.091 0.6169 0.5076 1.3694 34153TIP3 H259034 10.775 8.580 9.186 -0.9487 -0.5627 0.0189 34154TIP3 OH259035 5.463 10.715 0.759 -0.3110 0.2187 0.3046 34154TIP3 H159036 5.393 10.651 0.744 -1.4127 1.6458 -0.9975 34154TIP3 H259037 5.520 10.673 0.824 -1.4802 -1.6687 0.2042 34155TIP3 OH259038 8.401 2.425 9.746 0.6880 0.4342 0.2239 34155TIP3 H159039 8.328 2.373 9.779 -0.4386 -1.2116 -4.1799 34155TIP3 H259040 8.479 2.383 9.781 -0.3436 0.1380 2.2865 34156TIP3 OH259041 0.519 3.803 11.485 -0.4069 -0.0690 -0.3467 34156TIP3 H159042 0.605 3.761 11.484 -0.4176 -0.1288 0.5066 34156TIP3 H259043 0.460 3.738 11.524 -0.3698 0.7994 1.2420 34157TIP3 OH259044 2.212 1.545 2.751 -0.1653 0.3015 -0.3936 34157TIP3 H159045 2.180 1.510 2.834 0.3537 -2.1399 -1.1618 34157TIP3 H259046 2.300 1.576 2.770 0.1529 -0.7395 -0.1496 34158TIP3 OH259047 5.534 7.401 10.477 0.2942 0.2270 -0.0403 34158TIP3 H159048 5.522 7.314 10.514 -1.5680 0.8877 1.0307 34158TIP3 H259049 5.552 7.386 10.384 -1.6569 -1.2693 -0.2316 34159TIP3 OH259050 9.710 11.561 9.335 -0.2081 -0.0767 0.0802 34159TIP3 H159051 9.688 11.481 9.287 -1.0841 0.1535 0.0905 34159TIP3 H259052 9.766 11.532 9.407 -1.0451 -0.7672 0.4626 34160TIP3 OH259053 3.979 11.290 3.084 0.1004 0.1626 -0.2392 34160TIP3 H159054 4.003 11.243 3.004 -0.4947 0.2738 -0.4978 34160TIP3 H259055 4.045 11.358 3.093 1.3898 -1.1463 0.5433 34161TIP3 OH259056 3.015 5.161 9.377 -0.0123 -0.0040 0.0490 34161TIP3 H159057 3.031 5.114 9.295 -0.8282 -1.0029 0.4358 34161TIP3 H259058 2.930 5.127 9.407 0.5660 -0.1189 1.6197 34162TIP3 OH259059 5.545 4.992 11.447 -0.0852 0.0465 0.5457 34162TIP3 H159060 5.482 4.933 11.405 0.5378 0.1096 -0.5106 34162TIP3 H259061 5.583 4.940 11.518 0.1464 -0.6943 -0.1052 34163TIP3 OH259062 7.091 8.217 1.323 0.7705 0.1922 -0.0397 34163TIP3 H159063 7.165 8.211 1.263 1.9945 -1.6877 1.5375 34163TIP3 H259064 7.015 8.235 1.267 1.8806 -1.2322 -2.1134 34164TIP3 OH259065 2.286 0.119 9.898 0.7163 -0.2217 0.4014 34164TIP3 H159066 2.258 0.186 9.836 -0.0832 0.7949 1.8049 34164TIP3 H259067 2.233 0.042 9.875 0.4660 0.1272 -0.2127 34165TIP3 OH259068 0.694 0.669 -0.005 0.3506 0.2215 -0.4203 34165TIP3 H159069 0.779 0.693 0.032 1.6763 -0.8750 -2.5189 34165TIP3 H259070 0.662 0.599 0.053 0.0569 1.7245 1.3134 34166TIP3 OH259071 9.411 5.030 2.427 -0.0235 0.6483 -0.1057 34166TIP3 H159072 9.470 5.105 2.433 0.2693 0.3444 2.9188 34166TIP3 H259073 9.327 5.063 2.458 -0.4312 0.2123 -0.7476 34167TIP3 OH259074 7.006 3.340 12.503 0.3736 -0.6612 -0.1344 34167TIP3 H159075 6.938 3.371 12.443 0.0409 0.2478 0.6724 34167TIP3 H259076 6.995 3.245 12.506 -1.1784 -0.4952 0.3167 34168TIP3 OH259077 11.219 8.061 4.733 0.0146 -0.0848 -0.4399 34168TIP3 H159078 11.256 8.129 4.789 0.9226 -0.2278 -0.8459 34168TIP3 H259079 11.127 8.057 4.757 -0.1104 1.4624 -0.5811 34169TIP3 OH259080 5.224 0.379 11.722 0.0162 0.2037 -0.3742 34169TIP3 H159081 5.299 0.436 11.738 -0.6904 0.4968 2.3377 34169TIP3 H259082 5.155 0.413 11.778 -1.3958 -1.5369 -0.9414 34170TIP3 OH259083 4.001 0.079 0.660 -0.0415 0.3061 0.3496 34170TIP3 H159084 4.069 0.012 0.664 -1.2292 -0.9186 0.4780 34170TIP3 H259085 4.031 0.138 0.590 1.1431 -0.1935 0.4045 34171TIP3 OH259086 1.224 8.233 11.947 -0.0804 0.3747 0.1960 34171TIP3 H159087 1.308 8.191 11.962 -0.1668 -0.6994 -1.9412 34171TIP3 H259088 1.234 8.278 11.863 -2.1115 -1.3325 -1.0900 34172TIP3 OH259089 10.533 5.431 0.397 0.5185 -0.0173 0.0356 34172TIP3 H159090 10.474 5.492 0.439 2.6588 0.6770 2.2897 34172TIP3 H259091 10.514 5.439 0.303 -3.1392 -0.1846 0.6227 34173TIP3 OH259092 11.045 2.766 0.150 0.0647 -0.2780 0.0442 34173TIP3 H159093 11.013 2.832 0.212 -0.2800 -0.7257 0.3465 34173TIP3 H259094 11.133 2.744 0.183 0.7467 1.0163 -0.8390 34174TIP3 OH259095 8.812 10.256 0.074 -0.2767 0.0666 0.0323 34174TIP3 H159096 8.756 10.261 -0.003 0.8721 1.7255 -0.7512 34174TIP3 H259097 8.755 10.223 0.143 -1.7015 -0.0918 -1.1704 34175TIP3 OH259098 9.552 7.679 4.346 0.5092 0.3850 0.2452 34175TIP3 H159099 9.549 7.755 4.288 2.0110 0.6743 0.5134 34175TIP3 H259100 9.560 7.604 4.286 -0.6194 0.4412 -0.0027 34176TIP3 OH259101 8.500 4.250 1.142 -0.0106 -0.0463 0.2483 34176TIP3 H159102 8.543 4.167 1.121 0.0800 -0.3560 1.5559 34176TIP3 H259103 8.425 4.254 1.083 1.3116 0.1157 -1.5081 34177TIP3 OH259104 10.884 1.532 10.404 -0.1286 0.0006 0.8347 34177TIP3 H159105 10.873 1.604 10.465 -0.8049 -0.3678 1.1576 34177TIP3 H259106 10.915 1.573 10.323 -0.7068 0.6694 0.9532 34178TIP3 OH259107 6.587 9.416 11.920 0.1333 -0.3731 0.3372 34178TIP3 H159108 6.516 9.366 11.881 1.1803 -0.8702 -1.0201 34178TIP3 H259109 6.577 9.404 12.014 0.8203 -3.9254 0.1105 34179TIP3 OH259110 6.999 6.896 2.258 0.1412 -0.1946 0.3381 34179TIP3 H159111 7.038 6.963 2.313 -1.4874 -0.0433 1.3541 34179TIP3 H259112 7.000 6.817 2.312 -0.3413 -0.3520 0.1153 34180TIP3 OH259113 11.725 7.768 1.531 0.1084 0.7338 0.4153 34180TIP3 H159114 11.807 7.788 1.485 -1.3022 1.7553 -1.8494 34180TIP3 H259115 11.743 7.685 1.576 2.0441 0.3365 -0.9186 34181TIP3 OH259116 11.771 4.385 10.800 0.5318 -0.3708 0.0149 34181TIP3 H159117 11.749 4.425 10.716 0.1311 -1.0292 -0.1973 34181TIP3 H259118 11.855 4.425 10.824 -0.2007 1.1320 0.1665 34182TIP3 OH259119 10.821 10.516 12.968 0.4319 -0.3971 -0.5089 34182TIP3 H159120 10.852 10.454 13.034 1.8922 0.2074 -0.5878 34182TIP3 H259121 10.782 10.588 13.018 0.4248 -0.5056 -0.3597 34183TIP3 OH259122 5.963 1.630 2.461 0.9284 -0.2847 -0.3596 34183TIP3 H159123 5.974 1.693 2.533 0.1035 1.5895 -1.7828 34183TIP3 H259124 5.871 1.603 2.467 0.5540 0.6983 -1.2861 34184TIP3 OH259125 8.116 7.604 12.902 -0.5973 -0.4883 0.1727 34184TIP3 H159126 8.064 7.552 12.840 -1.3034 -0.1172 0.4449 34184TIP3 H259127 8.203 7.610 12.862 -1.0444 -0.2584 -0.7804 34185TIP3 OH259128 6.694 6.269 10.191 0.0570 -0.5115 -0.0979 34185TIP3 H159129 6.689 6.174 10.198 0.1110 -0.3995 2.8668 34185TIP3 H259130 6.775 6.293 10.238 0.2893 0.9736 -1.1744 34186TIP3 OH259131 0.504 3.611 10.822 0.6762 -0.2823 -0.3347 34186TIP3 H159132 0.585 3.662 10.815 0.9257 -0.8232 -1.9998 34186TIP3 H259133 0.508 3.550 10.748 -1.3530 -0.1672 -0.6050 34187TIP3 OH259134 4.201 10.010 1.010 0.5565 -0.2586 0.0963 34187TIP3 H159135 4.278 9.980 0.961 0.6242 -0.0625 0.0824 34187TIP3 H259136 4.143 10.047 0.944 0.8754 0.4840 0.2235 34188TIP3 OH259137 3.204 11.301 11.352 -0.1393 -0.0052 -0.7694 34188TIP3 H159138 3.281 11.295 11.295 -0.2235 3.6266 -1.5248 34188TIP3 H259139 3.150 11.369 11.312 -2.9082 -1.1830 0.7474 34189TIP3 OH259140 3.758 6.825 11.889 0.4023 0.3941 -0.2315 34189TIP3 H159141 3.751 6.791 11.799 2.3890 -1.0187 0.0764 34189TIP3 H259142 3.737 6.749 11.944 -1.0545 1.3187 0.5524 34190TIP3 OH259143 8.404 9.326 2.617 -0.6436 0.0283 -0.1931 34190TIP3 H159144 8.460 9.399 2.644 -0.2998 -0.4785 0.4964 34190TIP3 H259145 8.335 9.366 2.565 -1.3232 1.0515 1.4213 34191TIP3 OH259146 6.486 7.939 1.033 -0.0167 0.0024 -0.1635 34191TIP3 H159147 6.533 8.008 1.080 1.9556 -2.0767 1.1317 34191TIP3 H259148 6.480 7.867 1.096 -2.1456 -1.0037 -1.3889 34192TIP3 OH259149 10.511 7.738 0.707 -0.6368 -0.8420 0.0088 34192TIP3 H159150 10.533 7.714 0.617 -0.7595 1.8305 -0.8034 34192TIP3 H259151 10.582 7.700 0.760 0.2614 -1.1740 -1.3803 34193TIP3 OH259152 3.890 6.054 11.086 0.2027 0.0024 -0.1646 34193TIP3 H159153 3.824 6.060 11.016 -0.3948 0.7349 0.4399 34193TIP3 H259154 3.973 6.064 11.041 -0.2233 1.6083 -0.6676 34194TIP3 OH259155 4.306 3.185 9.369 0.3515 0.2670 -0.1495 34194TIP3 H159156 4.369 3.179 9.297 -0.6225 -1.6599 -0.9035 34194TIP3 H259157 4.354 3.230 9.439 1.3094 2.2482 -1.9750 34195TIP3 OH259158 11.719 2.846 11.357 0.5565 -0.2271 -0.0891 34195TIP3 H159159 11.734 2.803 11.441 -0.5818 -1.5813 -0.5437 34195TIP3 H259160 11.797 2.825 11.306 3.1818 3.7775 1.7124 34196TIP3 OH259161 10.324 11.611 1.090 0.3452 -0.4428 0.2411 34196TIP3 H159162 10.361 11.676 1.150 -3.2310 0.8665 1.2553 34196TIP3 H259163 10.266 11.558 1.145 -1.7508 -0.3036 -1.7110 34197TIP3 OH259164 5.347 1.079 12.655 -0.0316 0.5518 0.0625 34197TIP3 H159165 5.355 1.156 12.598 2.1508 1.5579 1.5617 34197TIP3 H259166 5.416 1.091 12.721 0.7282 -2.9413 0.1133 34198TIP3 OH259167 3.258 1.655 11.705 0.9044 -0.1536 0.0126 34198TIP3 H159168 3.299 1.581 11.659 -1.1687 -0.9870 -0.6517 34198TIP3 H259169 3.233 1.715 11.635 -2.6503 -1.6176 -0.1829 34199TIP3 OH259170 0.305 5.657 12.705 -0.5454 -0.1367 0.3603 34199TIP3 H159171 0.326 5.563 12.699 -0.2716 -0.0198 -0.8332 34199TIP3 H259172 0.302 5.675 12.799 0.1650 -1.1802 0.6072 34200TIP3 OH259173 6.382 2.388 2.232 -0.3906 -0.0416 0.2937 34200TIP3 H159174 6.300 2.345 2.256 -0.8996 -0.3534 -1.7677 34200TIP3 H259175 6.379 2.393 2.136 2.0637 -0.1518 0.1455 34201TIP3 OH259176 9.076 11.415 10.788 -0.2402 -0.0580 -0.8672 34201TIP3 H159177 9.052 11.345 10.850 -3.0019 1.7203 0.2479 34201TIP3 H259178 9.117 11.369 10.715 -1.7234 -2.8503 -0.0875 34202TIP3 OH259179 8.184 2.180 2.827 0.2073 0.0981 0.3498 34202TIP3 H159180 8.209 2.272 2.837 0.7397 0.0273 -0.3282 34202TIP3 H259181 8.267 2.133 2.818 -0.1192 -0.1502 -1.7866 34203TIP3 OH259182 10.843 2.721 11.032 0.0238 -0.8169 0.2319 34203TIP3 H159183 10.785 2.672 11.090 -1.3342 0.8106 0.3199 34203TIP3 H259184 10.858 2.663 10.957 0.5524 -2.3339 1.4663 34204TIP3 OH259185 8.547 9.297 1.883 0.1070 0.3440 0.0341 34204TIP3 H159186 8.624 9.322 1.933 2.3610 -1.6060 -2.1758 34204TIP3 H259187 8.557 9.342 1.799 -1.0794 -0.1050 -0.3783 34205TIP3 OH259188 10.308 7.382 3.668 -0.4838 0.2510 -0.3646 34205TIP3 H159189 10.381 7.416 3.616 1.9122 -2.7345 0.7712 34205TIP3 H259190 10.246 7.347 3.604 1.7577 -2.1185 -1.4170 34206TIP3 OH259191 9.211 1.371 12.490 0.1466 0.2266 -0.3800 34206TIP3 H159192 9.222 1.377 12.395 2.7092 -0.5668 -0.2204 34206TIP3 H259193 9.255 1.289 12.514 -1.6035 -0.2841 1.3855 34207TIP3 OH259194 3.376 9.654 9.929 -0.0658 -0.0324 0.1427 34207TIP3 H159195 3.295 9.603 9.939 0.2695 -0.9620 -1.5113 34207TIP3 H259196 3.421 9.644 10.013 -0.0937 -2.3793 -0.0632 34208TIP3 OH259197 9.705 5.249 0.997 -0.1714 0.6665 -0.4326 34208TIP3 H159198 9.657 5.324 1.034 -1.0973 0.2394 -0.7328 34208TIP3 H259199 9.677 5.247 0.905 0.0940 0.1416 -0.4999 34209TIP3 OH259200 3.713 7.657 10.563 -0.4756 -0.1304 -0.1400 34209TIP3 H159201 3.639 7.656 10.502 0.5072 -2.0124 -1.4297 34209TIP3 H259202 3.728 7.564 10.582 -0.3576 0.3675 2.5606 34210TIP3 OH259203 3.153 11.661 3.657 0.4932 -0.3094 0.2584 34210TIP3 H159204 3.182 11.752 3.650 -1.0191 0.0813 -2.1994 34210TIP3 H259205 3.212 11.612 3.601 -0.2841 -0.3785 -0.5213 34211TIP3 OH259206 8.702 8.309 3.243 0.3543 0.0038 -0.1045 34211TIP3 H159207 8.777 8.252 3.224 -0.5066 -1.1353 -0.2175 34211TIP3 H259208 8.722 8.347 3.328 1.1623 -0.1226 -0.2309 34212TIP3 OH259209 2.530 9.392 12.728 -0.3559 0.5699 -0.5952 34212TIP3 H159210 2.453 9.346 12.697 0.8440 -1.1566 -1.1331 34212TIP3 H259211 2.603 9.349 12.684 0.9580 1.8560 0.2422 34213TIP3 OH259212 7.826 0.115 9.095 -0.3856 -0.2090 0.5204 34213TIP3 H159213 7.860 0.204 9.097 1.5920 -0.8716 -0.8837 34213TIP3 H259214 7.877 0.071 9.028 -0.8069 -2.6265 1.6731 34214TIP3 OH259215 3.425 5.745 12.233 -0.0410 -0.2991 -0.1962 34214TIP3 H159216 3.341 5.747 12.278 0.0079 -1.6434 -0.0049 34214TIP3 H259217 3.490 5.743 12.303 0.2166 1.4417 -0.3342 34215TIP3 OH259218 1.734 0.755 1.887 0.1116 -0.4151 -0.8787 34215TIP3 H159219 1.779 0.696 1.947 0.4456 -0.3337 -1.0466 34215TIP3 H259220 1.803 0.814 1.855 -0.1208 -0.2644 -1.1050 34216TIP3 OH259221 4.537 8.883 4.351 0.5239 0.1697 -0.3020 34216TIP3 H159222 4.592 8.947 4.306 -2.1436 1.3186 -2.1876 34216TIP3 H259223 4.568 8.798 4.320 0.6996 0.8188 -1.9769 34217TIP3 OH259224 11.019 11.820 1.128 -0.1069 0.5189 -1.0181 34217TIP3 H159225 11.109 11.801 1.104 -0.0034 -0.9818 0.3957 34217TIP3 H259226 11.024 11.850 1.218 -1.1642 -1.6117 -0.1765 34218TIP3 OH259227 10.791 9.767 1.267 -0.3578 -0.5031 0.0661 34218TIP3 H159228 10.778 9.764 1.172 1.0158 0.2594 -0.1641 34218TIP3 H259229 10.812 9.676 1.290 1.1873 -0.3695 -0.6753 34219TIP3 OH259230 1.051 2.280 3.058 -0.6086 -0.1887 0.4563 34219TIP3 H159231 0.976 2.261 3.114 -1.6188 0.4430 -0.6229 34219TIP3 H259232 1.016 2.341 2.992 0.7432 -0.2343 -0.3307 34220TIP3 OH259233 11.810 4.005 3.437 0.1304 -0.3055 0.0927 34220TIP3 H159234 11.903 3.989 3.422 -0.1384 -1.4818 -0.3834 34220TIP3 H259235 11.800 4.100 3.427 1.1408 -0.2560 -0.5726 34221TIP3 OH259236 6.608 1.800 4.362 0.0904 0.8129 0.0441 34221TIP3 H159237 6.691 1.757 4.380 -0.2455 0.3459 0.4751 34221TIP3 H259238 6.631 1.874 4.305 0.5265 -0.6681 -1.8017 34222TIP3 OH259239 0.652 3.015 10.381 -0.0421 0.6256 0.2645 34222TIP3 H159240 0.603 3.073 10.438 -0.8136 -0.9151 1.2248 34222TIP3 H259241 0.738 3.056 10.373 -0.7981 2.2841 0.2440 34223TIP3 OH259242 8.124 9.437 10.773 -0.1329 0.3466 0.2006 34223TIP3 H159243 8.119 9.402 10.862 0.1934 -0.8702 -0.2406 34223TIP3 H259244 8.095 9.528 10.781 0.4917 0.4364 1.6534 34224TIP3 OH259245 5.833 9.757 10.469 0.4018 0.2658 -0.2603 34224TIP3 H159246 5.913 9.779 10.421 0.5287 0.4049 0.0136 34224TIP3 H259247 5.821 9.830 10.530 0.0679 0.2413 -0.2969 34225TIP3 OH259248 8.290 6.396 1.137 0.3579 0.4644 0.1506 34225TIP3 H159249 8.248 6.475 1.169 -0.3517 0.1439 0.0242 34225TIP3 H259250 8.373 6.392 1.184 0.3264 1.1913 0.2760 34226TIP3 OH259251 0.727 6.795 9.938 0.4052 -0.3802 -0.2949 34226TIP3 H159252 0.767 6.878 9.914 0.9445 -0.7098 -0.5680 34226TIP3 H259253 0.635 6.816 9.955 0.8881 0.5664 1.3177 34227TIP3 OH259254 1.617 6.212 3.822 -0.2095 0.2110 -0.2657 34227TIP3 H159255 1.548 6.246 3.879 -2.5390 -0.2594 -2.6203 34227TIP3 H259256 1.596 6.120 3.810 1.1093 -0.0565 -0.6821 34228TIP3 OH259257 0.206 2.985 1.392 -0.1235 0.8404 -0.8070 34228TIP3 H159258 0.164 3.048 1.334 -0.5954 0.3101 -1.0516 34228TIP3 H259259 0.139 2.918 1.408 -0.4929 1.6751 1.4769 34229TIP3 OH259260 5.680 7.613 12.886 -0.3622 -0.6687 -0.4587 34229TIP3 H159261 5.617 7.638 12.954 -0.4210 -2.3105 0.1175 34229TIP3 H259262 5.649 7.528 12.854 1.1587 -1.1671 -0.6736 34230TIP3 OH259263 6.624 9.482 8.864 0.6576 0.3229 0.4993 34230TIP3 H159264 6.535 9.458 8.836 1.3637 -1.7345 -0.1558 34230TIP3 H259265 6.682 9.441 8.800 2.1106 2.2856 0.4639 34231TIP3 OH259266 2.847 3.091 2.170 0.2583 0.1540 0.1315 34231TIP3 H159267 2.885 3.167 2.214 1.0983 -0.1486 -0.0631 34231TIP3 H259268 2.761 3.122 2.141 -0.1761 0.4682 1.6622 34232TIP3 OH259269 6.051 6.168 9.920 0.7088 -0.2012 0.3348 34232TIP3 H159270 6.062 6.087 9.869 -0.5511 -1.9498 2.6538 34232TIP3 H259271 6.137 6.182 9.961 0.7040 -0.8860 0.5971 34233TIP3 OH259272 2.164 10.375 2.334 0.5448 0.3169 -0.4020 34233TIP3 H159273 2.197 10.462 2.357 -1.6045 0.7306 1.5490 34233TIP3 H259274 2.209 10.316 2.395 -0.3627 0.5458 0.5236 34234TIP3 OH259275 4.646 4.149 12.156 0.5293 0.5668 -0.0656 34234TIP3 H159276 4.691 4.076 12.114 -2.2570 -0.2213 -2.0205 34234TIP3 H259277 4.628 4.118 12.245 -0.8892 -1.3796 -0.9478 34235TIP3 OH259278 2.193 4.010 3.736 -0.3002 -0.2315 0.3068 34235TIP3 H159279 2.275 4.051 3.763 -0.0513 -0.0833 -0.6435 34235TIP3 H259280 2.188 3.930 3.789 -1.1802 1.3363 2.7446 34236TIP3 OH259281 4.648 1.608 9.841 -0.1930 -0.5176 0.9972 34236TIP3 H159282 4.714 1.540 9.831 0.3614 0.2442 -1.1423 34236TIP3 H259283 4.697 1.684 9.874 0.0347 -0.0120 -0.4047 34237TIP3 OH259284 11.568 7.107 8.579 0.3110 -0.4651 -0.7377 34237TIP3 H159285 11.580 7.086 8.672 3.1614 -1.0834 -1.1465 34237TIP3 H259286 11.633 7.053 8.534 -0.1307 0.7641 -2.9937 34238TIP3 OH259287 10.765 2.393 10.693 0.6020 0.6925 0.7853 34238TIP3 H159288 10.693 2.430 10.743 1.0144 1.4526 0.8323 34238TIP3 H259289 10.723 2.346 10.621 0.0517 3.3455 -0.7673 34239TIP3 OH259290 4.580 7.942 1.575 -0.0871 0.3153 -0.2133 34239TIP3 H159291 4.586 8.023 1.627 -0.7700 0.7845 -0.8523 34239TIP3 H259292 4.595 7.971 1.485 -0.0251 -0.3243 -0.4076 34240TIP3 OH259293 9.175 4.897 11.642 0.0060 0.0181 -0.0091 34240TIP3 H159294 9.268 4.893 11.622 -0.5012 -1.1991 -2.4241 34240TIP3 H259295 9.155 4.813 11.682 -0.5150 -0.7878 -1.8918 34241TIP3 OH259296 11.731 4.903 11.505 -0.6366 -0.3076 -0.1209 34241TIP3 H159297 11.752 4.995 11.525 -0.7700 -0.1484 -0.6903 34241TIP3 H259298 11.752 4.856 11.586 -2.8878 0.5515 1.0734 34242TIP3 OH259299 3.758 2.026 10.231 -0.1890 0.2840 -0.1451 34242TIP3 H159300 3.708 2.104 10.253 -0.8362 0.3476 -1.7218 34242TIP3 H259301 3.703 1.953 10.261 -0.4184 0.3943 -0.2962 34243TIP3 OH259302 3.005 2.435 10.325 0.3768 0.2358 -0.4978 34243TIP3 H159303 2.966 2.484 10.252 -0.5486 -0.7716 -0.7256 34243TIP3 H259304 2.932 2.383 10.359 0.3958 1.7942 2.1695 34244TIP3 OH259305 7.700 0.331 5.002 0.0319 -0.5700 0.0712 34244TIP3 H159306 7.674 0.271 4.933 1.1828 -1.3156 0.2605 34244TIP3 H259307 7.791 0.355 4.981 0.4608 -0.9558 1.4047 34245TIP3 OH259308 11.202 11.664 1.327 0.3196 0.1023 -0.1753 34245TIP3 H159309 11.235 11.648 1.415 2.2221 0.8199 -0.6840 34245TIP3 H259310 11.110 11.640 1.330 0.4747 -0.4031 1.8516 34246TIP3 OH259311 4.957 3.015 8.606 -0.5892 0.4228 0.4030 34246TIP3 H159312 4.879 3.068 8.621 -0.5400 0.1108 1.9991 34246TIP3 H259313 4.952 2.946 8.673 1.1531 0.5346 0.7032 34247TIP3 OH259314 8.175 2.141 12.088 0.5303 0.0705 0.0407 34247TIP3 H159315 8.205 2.070 12.032 -0.5581 -0.6733 0.3741 34247TIP3 H259316 8.225 2.131 12.169 1.4596 0.6114 -0.4462 34248TIP3 OH259317 6.203 9.565 2.450 0.4338 -0.1877 0.7560 34248TIP3 H159318 6.193 9.615 2.369 0.5026 -0.0273 0.8464 34248TIP3 H259319 6.156 9.615 2.516 0.4196 -0.2931 0.8268 34249TIP3 OH259320 8.470 1.086 1.305 0.3242 0.0520 -0.3870 34249TIP3 H159321 8.427 1.005 1.331 0.1696 -0.2591 -1.5749 34249TIP3 H259322 8.563 1.070 1.319 0.1938 0.1732 0.6984 34250TIP3 OH259323 11.396 6.479 9.577 -0.6318 -0.0077 0.2214 34250TIP3 H159324 11.317 6.468 9.630 -1.6304 2.1240 -0.7125 34250TIP3 H259325 11.375 6.437 9.494 0.1973 -1.6178 0.7867 34251TIP3 OH259326 2.431 5.895 3.300 0.4629 -0.4261 -0.0126 34251TIP3 H159327 2.484 5.863 3.373 0.9128 -0.2658 -0.2670 34251TIP3 H259328 2.485 5.879 3.222 -0.1614 -0.9326 -0.3481 34252TIP3 OH259329 11.012 10.548 11.755 0.0350 0.3754 0.5929 34252TIP3 H159330 11.006 10.460 11.791 -0.0827 -0.3466 -1.0865 34252TIP3 H259331 10.953 10.600 11.809 -1.6262 -1.0702 0.2797 34253TIP3 OH259332 10.750 2.664 8.542 -0.0545 -0.3546 0.0278 34253TIP3 H159333 10.718 2.728 8.479 1.2343 0.6623 0.3721 34253TIP3 H259334 10.814 2.612 8.494 -0.4044 -0.7879 0.0150 34254TIP3 OH259335 8.533 10.153 11.607 0.4871 -0.0053 0.2896 34254TIP3 H159336 8.549 10.075 11.660 0.1085 -0.7963 -0.7309 34254TIP3 H259337 8.593 10.145 11.533 0.2438 0.5286 0.0282 34255TIP3 OH259338 4.938 8.741 12.399 0.0611 0.1537 -0.5955 34255TIP3 H159339 4.844 8.725 12.396 -0.2962 1.7985 0.5752 34255TIP3 H259340 4.967 8.701 12.482 0.3681 -0.1687 -0.8527 34256TIP3 OH259341 5.144 10.049 12.706 -0.0406 -0.4793 -0.5259 34256TIP3 H159342 5.142 10.063 12.801 1.4613 -1.2687 -0.3432 34256TIP3 H259343 5.121 9.957 12.695 2.9373 -1.3375 -0.5929 34257TIP3 OH259344 5.841 10.270 11.780 -0.0795 -0.2429 0.2477 34257TIP3 H159345 5.825 10.330 11.853 -1.9678 -0.0491 -0.2705 34257TIP3 H259346 5.874 10.190 11.821 -1.1132 -0.1390 1.3331 34258TIP3 OH259347 8.703 10.318 1.218 -0.3795 -0.1524 0.4712 34258TIP3 H159348 8.625 10.305 1.271 -0.8974 0.4875 -0.1120 34258TIP3 H259349 8.757 10.241 1.234 -0.9831 -0.4411 1.1359 34259TIP3 OH259350 9.788 3.716 3.762 0.1035 0.0980 0.0381 34259TIP3 H159351 9.811 3.809 3.758 -0.1888 0.3095 2.1678 34259TIP3 H259352 9.735 3.701 3.684 0.1267 1.7392 -0.3236 34260TIP3 OH259353 3.329 8.299 1.455 0.2737 -0.6415 0.2083 34260TIP3 H159354 3.298 8.306 1.545 -0.6803 -0.9908 -0.0774 34260TIP3 H259355 3.377 8.380 1.439 0.0245 -0.3584 0.8697 34261TIP3 OH259356 7.586 10.802 1.605 -0.1428 -0.3094 -0.1471 34261TIP3 H159357 7.602 10.722 1.654 -0.2769 0.5446 1.3563 34261TIP3 H259358 7.492 10.819 1.616 -0.1599 -0.0584 -0.6320 34262TIP3 OH259359 4.033 1.822 9.353 -0.2371 1.0483 0.3204 34262TIP3 H159360 3.953 1.843 9.400 -0.6277 -3.3225 2.1099 34262TIP3 H259361 4.103 1.865 9.403 -1.0518 0.1538 2.3456 34263TIP3 OH259362 5.961 8.217 2.711 0.0830 0.1484 -0.2237 34263TIP3 H159363 5.992 8.286 2.652 -4.1461 1.4749 -1.2589 34263TIP3 H259364 5.909 8.159 2.654 -3.0184 0.7046 1.8065 34264TIP3 OH259365 5.394 7.513 3.457 0.5261 0.1939 -0.1170 34264TIP3 H159366 5.433 7.430 3.431 -1.2631 -0.1476 -2.0540 34264TIP3 H259367 5.462 7.578 3.440 1.4182 -0.7217 -0.0891 34265TIP3 OH259368 8.444 11.118 9.841 0.1637 -0.0578 -0.3633 34265TIP3 H159369 8.430 11.035 9.885 -0.5534 0.9378 1.3577 34265TIP3 H259370 8.394 11.111 9.759 -3.2468 0.0754 1.5346 34266TIP3 OH259371 6.593 2.423 12.910 -0.0358 -0.2195 -0.5325 34266TIP3 H159372 6.622 2.444 12.821 2.1126 0.1993 0.2095 34266TIP3 H259373 6.595 2.327 12.913 -2.9812 -0.4204 -1.7602 34267TIP3 OH259374 8.773 0.678 9.218 0.1885 -0.7795 -0.0249 34267TIP3 H159375 8.834 0.732 9.267 -0.8131 3.1037 -2.5864 34267TIP3 H259376 8.708 0.650 9.283 1.8734 -0.7232 1.7819 34268TIP3 OH259377 11.797 0.327 9.709 -0.0543 -0.3946 -1.0899 34268TIP3 H159378 11.865 0.315 9.775 -1.1409 -1.1910 -0.0673 34268TIP3 H259379 11.836 0.296 9.627 0.8408 -0.7431 -0.5351 34269TIP3 OH259380 5.975 11.338 9.504 -0.0979 -0.4287 -0.0322 34269TIP3 H159381 5.988 11.352 9.410 0.9396 -3.5126 -0.4402 34269TIP3 H259382 6.061 11.312 9.537 -0.5805 0.0337 1.6938 34270TIP3 OH259383 9.923 5.739 0.942 0.1725 -0.1596 0.6558 34270TIP3 H159384 10.019 5.742 0.939 0.1241 2.9015 -1.1288 34270TIP3 H259385 9.898 5.686 0.867 0.4679 0.6254 -0.0064 34271TIP3 OH259386 0.298 0.597 3.650 -0.1184 0.1201 0.4711 34271TIP3 H159387 0.263 0.566 3.567 -0.1955 0.2384 0.4600 34271TIP3 H259388 0.393 0.592 3.639 -0.1010 1.4034 -0.1101 34272TIP3 OH259389 9.144 2.065 10.176 -0.3375 0.4576 -0.2119 34272TIP3 H159390 9.231 2.024 10.177 -0.3943 0.3249 -0.7281 34272TIP3 H259391 9.104 2.033 10.096 -0.3906 1.5283 -0.6169 34273TIP3 OH259392 7.097 5.583 3.466 -0.8951 0.0187 0.6654 34273TIP3 H159393 7.142 5.640 3.529 -0.5077 0.9996 -0.4644 34273TIP3 H259394 7.058 5.643 3.402 0.5347 -0.9564 -1.2415 34274TIP3 OH259395 1.170 2.737 11.466 -0.0206 -0.4890 -0.6924 34274TIP3 H159396 1.261 2.761 11.446 0.9970 -3.2364 0.1697 34274TIP3 H259397 1.155 2.657 11.417 -1.5269 -0.7979 0.2201 34275TIP3 OH259398 1.207 0.698 10.990 0.7424 -0.0183 -0.8298 34275TIP3 H159399 1.217 0.613 10.947 -1.1446 -0.5448 -0.3448 34275TIP3 H259400 1.250 0.688 11.075 0.4258 -0.5389 -0.7295 34276TIP3 OH259401 9.195 9.974 1.650 -0.1263 0.1984 -0.3583 34276TIP3 H159402 9.228 9.902 1.596 -1.0006 -0.6861 0.2598 34276TIP3 H259403 9.266 10.039 1.648 -0.6123 0.8551 -3.7020 34277TIP3 OH259404 6.441 11.649 11.870 -0.7946 0.7089 -0.1946 34277TIP3 H159405 6.353 11.682 11.891 -1.5334 -2.0319 1.5041 34277TIP3 H259406 6.449 11.569 11.921 2.2691 0.2247 -1.2625 34278TIP3 OH259407 5.727 1.407 9.413 0.4379 0.0446 0.3770 34278TIP3 H159408 5.691 1.458 9.485 -0.0511 -0.9309 0.8380 34278TIP3 H259409 5.654 1.399 9.351 -0.3260 -2.2237 1.4661 34279TIP3 OH259410 8.521 7.752 0.650 -0.5219 0.1760 0.1280 34279TIP3 H159411 8.430 7.762 0.676 -0.7279 -1.1508 0.0266 34279TIP3 H259412 8.561 7.701 0.721 -0.5845 -1.6771 -1.0824 34280TIP3 OH259413 1.060 1.136 8.222 0.4032 -0.1201 -0.5048 34280TIP3 H159414 1.128 1.197 8.192 1.9591 -1.2158 0.6443 34280TIP3 H259415 1.055 1.070 8.153 1.5101 -0.7581 -0.0114 34281TIP3 OH259416 10.394 2.549 3.492 -0.4492 0.0344 0.0491 34281TIP3 H159417 10.407 2.624 3.434 -0.0264 -0.1340 -0.0775 34281TIP3 H259418 10.333 2.492 3.445 -1.0890 0.4836 0.3217 34282TIP3 OH259419 5.718 6.094 12.351 0.1636 0.1238 -0.3160 34282TIP3 H159420 5.671 6.042 12.416 -0.1740 1.8775 0.9260 34282TIP3 H259421 5.750 6.030 12.287 -1.3606 -1.4331 0.3906 34283TIP3 OH259422 2.002 8.844 1.225 -0.9362 0.0857 0.3724 34283TIP3 H159423 1.959 8.910 1.170 0.6296 1.4756 0.7273 34283TIP3 H259424 1.992 8.876 1.314 -2.4517 -1.5650 0.8464 34284TIP3 OH259425 9.520 7.094 11.713 0.1181 0.4565 0.5116 34284TIP3 H159426 9.455 7.157 11.681 0.5837 1.6923 1.8589 34284TIP3 H259427 9.604 7.129 11.683 0.6751 2.2043 3.6548 34285TIP3 OH259428 4.883 11.204 2.479 -0.2725 0.0138 -0.5992 34285TIP3 H159429 4.962 11.241 2.519 -0.9528 0.1631 0.6825 34285TIP3 H259430 4.913 11.165 2.397 0.5552 3.2209 -1.9969 34286TIP3 OH259431 0.688 7.462 11.815 -0.1732 -0.4160 -0.0157 34286TIP3 H159432 0.666 7.537 11.870 0.9934 0.2817 -0.4624 34286TIP3 H259433 0.774 7.484 11.778 0.0317 -1.8206 -0.4251 34287TIP3 OH259434 5.607 8.484 11.205 0.1899 -0.4264 0.2341 34287TIP3 H159435 5.552 8.441 11.140 1.5395 0.4387 -1.5774 34287TIP3 H259436 5.563 8.566 11.225 -0.2027 -0.6727 0.3828 34288TIP3 OH259437 4.348 7.356 2.637 0.3720 0.0372 0.3625 34288TIP3 H159438 4.420 7.417 2.651 -1.6108 3.3572 -2.2381 34288TIP3 H259439 4.316 7.376 2.549 -2.8792 -2.1626 0.8314 34289TIP3 OH259440 6.061 8.631 0.921 -0.1335 -0.5554 -0.0480 34289TIP3 H159441 6.089 8.632 1.013 -0.6880 -0.3825 0.1199 34289TIP3 H259442 6.100 8.711 0.885 0.8626 -1.0894 -0.2088 34290TIP3 OH259443 5.404 10.732 9.151 -0.3570 0.1252 -0.3241 34290TIP3 H159444 5.465 10.713 9.222 -0.0798 -1.8800 -1.0135 34290TIP3 H259445 5.454 10.786 9.090 0.8244 -1.5615 -0.9194 34291TIP3 OH259446 2.009 2.371 11.561 0.3935 0.4422 0.0453 34291TIP3 H159447 2.104 2.376 11.577 0.0640 0.3353 2.3261 34291TIP3 H259448 1.972 2.441 11.613 -0.7614 1.1190 -1.6038 34292TIP3 OH259449 6.102 3.473 3.949 -0.4039 -0.1325 -0.3399 34292TIP3 H159450 6.070 3.414 3.881 -1.5468 1.1107 -0.9321 34292TIP3 H259451 6.060 3.444 4.029 -1.1650 0.0054 -0.6769 34293TIP3 OH259452 1.458 6.548 10.295 0.3081 -0.9094 0.2661 34293TIP3 H159453 1.387 6.517 10.352 0.2682 -0.1093 0.6610 34293TIP3 H259454 1.422 6.624 10.250 0.6123 -1.0547 -0.2253 34294TIP3 OH259455 3.072 1.542 4.029 0.3876 0.1993 0.1074 34294TIP3 H159456 3.145 1.490 4.064 -1.3880 -1.5208 1.4551 34294TIP3 H259457 3.115 1.611 3.979 2.9495 -0.6530 0.9337 34295TIP3 OH259458 5.446 10.403 8.324 -0.2312 0.0871 0.1862 34295TIP3 H159459 5.471 10.348 8.250 -0.5087 0.2397 -0.0203 34295TIP3 H259460 5.397 10.344 8.382 0.1063 -0.0666 0.3187 34296TIP3 OH259461 2.067 2.924 8.784 0.5462 -0.0633 0.4156 34296TIP3 H159462 2.080 2.853 8.847 0.1563 -0.3717 0.1564 34296TIP3 H259463 2.138 2.986 8.801 0.2102 0.0573 1.4274 34297TIP3 OH259464 3.823 7.513 4.571 0.4224 -0.4666 0.2787 34297TIP3 H159465 3.802 7.604 4.549 3.1791 0.1294 -0.3111 34297TIP3 H259466 3.917 7.515 4.591 0.3792 -3.0613 1.0500 34298TIP3 OH259467 11.840 11.448 3.129 -0.1777 -0.4078 -0.2934 34298TIP3 H159468 11.839 11.533 3.085 -1.2530 0.1036 0.6691 34298TIP3 H259469 11.759 11.446 3.180 1.0796 -0.8989 1.7952 34299TIP3 OH259470 9.215 8.240 11.992 0.7241 -0.0353 -0.5446 34299TIP3 H159471 9.269 8.319 11.992 -2.0094 2.0229 1.1750 34299TIP3 H259472 9.188 8.229 12.083 0.7503 -2.8546 -0.7813 34300TIP3 OH259473 9.389 1.339 0.437 0.8800 0.2257 -0.4399 34300TIP3 H159474 9.468 1.372 0.478 0.7275 0.2631 -0.1765 34300TIP3 H259475 9.412 1.251 0.406 0.7202 -0.1755 0.5539 34301TIP3 OH259476 0.329 2.168 10.143 0.0480 0.3902 0.0106 34301TIP3 H159477 0.246 2.120 10.143 -0.6352 1.5485 0.3489 34301TIP3 H259478 0.391 2.107 10.184 -0.4390 -0.7777 -0.9125 34302TIP3 OH259479 10.842 8.142 3.237 0.2649 -0.3266 -0.2185 34302TIP3 H159480 10.857 8.170 3.327 -0.1196 -0.3931 -0.1356 34302TIP3 H259481 10.758 8.181 3.212 0.4916 -0.0892 -0.6383 34303TIP3 OH259482 4.353 8.973 2.110 0.1185 0.1773 0.2951 34303TIP3 H159483 4.291 9.042 2.087 0.1303 0.3865 0.8694 34303TIP3 H259484 4.317 8.894 2.069 0.9269 0.7787 -1.6857 34304TIP3 OH259485 6.692 4.912 12.040 -0.1519 -0.3540 -0.3546 34304TIP3 H159486 6.640 4.832 12.043 1.3518 -1.3491 0.2960 34304TIP3 H259487 6.633 4.980 12.071 -1.2664 -1.3156 -0.2876 34305TIP3 OH259488 0.459 7.601 2.410 0.0169 -0.2297 -0.2243 34305TIP3 H159489 0.505 7.679 2.380 -0.9138 1.0260 1.4284 34305TIP3 H259490 0.527 7.546 2.449 0.4271 0.6176 0.2779 34306TIP3 OH259491 7.972 2.410 11.919 0.0521 -0.2583 -0.4248 34306TIP3 H159492 7.959 2.343 11.986 -0.8451 0.1287 -0.1914 34306TIP3 H259493 8.062 2.439 11.930 0.4804 -1.4966 -0.5975 34307TIP3 OH259494 4.110 5.802 12.417 -0.1782 -0.1539 0.7873 34307TIP3 H159495 4.135 5.724 12.466 0.0612 0.1417 1.1412 34307TIP3 H259496 4.193 5.846 12.398 -0.3544 0.3323 1.1251 34308TIP3 OH259497 8.725 5.903 8.508 -0.1341 0.2641 -0.0526 34308TIP3 H159498 8.652 5.964 8.504 -0.5888 -0.1327 1.3914 34308TIP3 H259499 8.803 5.958 8.512 -0.4064 0.7045 -0.6017 34309TIP3 OH259500 3.997 8.118 10.975 -0.0668 -0.3419 0.1938 34309TIP3 H159501 3.958 8.043 10.931 -1.0827 -0.5076 1.3122 34309TIP3 H259502 4.022 8.178 10.905 0.9476 -1.7938 -0.7296 34310TIP3 OH259503 4.438 5.589 0.864 -0.2623 -0.2307 -0.0502 34310TIP3 H159504 4.390 5.524 0.811 1.7837 -1.0086 -1.0822 34310TIP3 H259505 4.491 5.637 0.800 1.1765 -0.1929 1.1257 34311TIP3 OH259506 10.876 10.658 11.161 0.6104 -0.2090 0.6561 34311TIP3 H159507 10.879 10.680 11.254 -0.2210 0.2903 0.5682 34311TIP3 H259508 10.835 10.571 11.158 0.0871 0.0345 0.7165 34312TIP3 OH259509 1.157 6.472 2.725 -0.0897 0.1273 -0.1168 34312TIP3 H159510 1.239 6.421 2.723 0.2707 0.6212 1.0091 34312TIP3 H259511 1.091 6.412 2.689 1.0202 0.2823 -2.6403 34313TIP3 OH259512 6.958 0.346 10.439 0.6638 0.3270 0.1199 34313TIP3 H159513 7.014 0.317 10.511 -0.7249 2.3928 2.2020 34313TIP3 H259514 6.893 0.403 10.481 -2.0140 -0.6252 -2.3749 34314TIP3 OH259515 8.098 1.929 9.622 0.6268 0.5764 0.1979 34314TIP3 H159516 8.174 1.923 9.681 -0.2756 0.6500 1.4088 34314TIP3 H259517 8.028 1.883 9.669 -0.3068 1.2517 -0.5102 34315TIP3 OH259518 9.221 2.835 8.874 -0.2277 0.2557 0.3714 34315TIP3 H159519 9.301 2.817 8.924 0.5787 -0.3015 -1.0762 34315TIP3 H259520 9.155 2.779 8.914 0.6244 -0.8820 0.2287 34316TIP3 OH259521 10.471 10.246 11.830 1.0333 -0.1084 -0.5281 34316TIP3 H159522 10.394 10.191 11.820 0.0014 1.0722 0.4983 34316TIP3 H259523 10.468 10.306 11.755 0.0713 0.9127 0.2928 34317TIP3 OH259524 0.484 8.405 8.937 0.0972 -0.3050 -0.0143 34317TIP3 H159525 0.456 8.324 8.894 -0.1187 -0.0398 -0.3788 34317TIP3 H259526 0.453 8.396 9.027 2.2992 -1.7612 0.6855 34318TIP3 OH259527 0.082 0.871 11.223 -0.2373 0.1666 -0.2441 34318TIP3 H159528 0.031 0.886 11.143 -2.1359 -1.1281 0.6550 34318TIP3 H259529 0.021 0.890 11.295 0.2340 -2.2364 0.8861 34319TIP3 OH259530 3.214 0.113 5.009 -0.0171 0.2929 0.1905 34319TIP3 H159531 3.176 0.045 5.065 0.9600 0.1859 0.7390 34319TIP3 H259532 3.273 0.066 4.951 0.0918 0.5881 0.0600 34320TIP3 OH259533 11.357 10.015 9.347 0.0222 -0.3509 0.3766 34320TIP3 H159534 11.450 10.031 9.329 0.2176 -3.4290 -2.3225 34320TIP3 H259535 11.317 10.006 9.260 -2.1891 -1.9312 1.4655 34321TIP3 OH259536 7.985 1.295 12.954 0.4127 0.3766 -0.0020 34321TIP3 H159537 7.941 1.339 12.881 -0.6315 0.1105 0.4592 34321TIP3 H259538 8.066 1.344 12.965 -0.0750 1.3020 -0.4276 34322TIP3 OH259539 5.661 2.905 12.344 -0.3203 -0.0341 -0.8169 34322TIP3 H159540 5.580 2.948 12.370 0.4036 0.6982 0.3007 34322TIP3 H259541 5.726 2.975 12.341 0.4381 -0.7245 -0.9709 34323TIP3 OH259542 8.156 7.647 1.253 -0.7238 -0.2648 -0.3791 34323TIP3 H159543 8.110 7.702 1.190 1.5183 0.5966 -1.3514 34323TIP3 H259544 8.107 7.565 1.254 -2.4867 0.7268 -1.0266 34324TIP3 OH259545 11.383 3.413 0.234 -0.4663 0.1514 -0.2188 34324TIP3 H159546 11.306 3.414 0.291 -1.9150 1.3823 -2.0628 34324TIP3 H259547 11.390 3.322 0.205 -0.6448 -0.1644 0.6882 34325TIP3 OH259548 8.877 5.821 0.877 0.2325 0.1010 0.6570 34325TIP3 H159549 8.967 5.853 0.880 1.0315 -1.6688 -1.7856 34325TIP3 H259550 8.845 5.846 0.790 -1.8550 1.0927 1.6310 34326TIP3 OH259551 9.184 6.281 3.161 -0.3577 -0.7067 0.0349 34326TIP3 H159552 9.208 6.367 3.127 0.9057 -0.2976 1.8353 34326TIP3 H259553 9.188 6.223 3.085 0.4644 0.5000 -0.8814 34327TIP3 OH259554 11.482 8.335 3.240 -0.6747 0.4469 0.5736 34327TIP3 H159555 11.513 8.248 3.213 0.1337 0.4120 1.5591 34327TIP3 H259556 11.460 8.325 3.333 -1.2678 1.1274 0.5190 34328TIP3 OH259557 5.682 9.362 4.556 -0.9619 0.0236 -0.1023 34328TIP3 H159558 5.702 9.269 4.565 3.5419 0.5546 -1.8161 34328TIP3 H259559 5.694 9.399 4.643 0.4216 -0.5984 -0.0112 34329TIP3 OH259560 1.700 5.727 2.217 0.1729 -0.3893 -0.0598 34329TIP3 H159561 1.789 5.692 2.226 -0.8068 -2.9997 0.2418 34329TIP3 H259562 1.653 5.660 2.168 -1.7497 0.7582 0.1360 34330TIP3 OH259563 2.032 0.483 8.960 0.1936 -0.2709 -0.2570 34330TIP3 H159564 1.941 0.495 8.988 0.6809 0.5245 1.0716 34330TIP3 H259565 2.034 0.516 8.871 -1.0703 -1.4109 -0.7483 34331TIP3 OH259566 1.998 0.207 11.175 -0.0995 -0.2409 -0.7112 34331TIP3 H159567 2.055 0.218 11.251 -1.1627 0.7941 -0.0284 34331TIP3 H259568 1.911 0.196 11.213 -1.0365 2.6529 -1.7698 34332TIP3 OH259569 9.335 3.268 8.873 -0.8314 -0.5519 -0.3295 34332TIP3 H159570 9.301 3.211 8.804 1.5552 -1.4857 -0.8587 34332TIP3 H259571 9.430 3.268 8.858 -0.6871 3.5805 -0.3255 34333TIP3 OH259572 5.725 1.572 10.905 -0.1633 -0.2593 0.0246 34333TIP3 H159573 5.788 1.615 10.963 0.1272 0.1503 -0.5870 34333TIP3 H259574 5.639 1.598 10.940 0.0091 0.1530 0.1507 34334TIP3 OH259575 9.655 9.016 9.381 -0.2656 -0.0517 -0.2781 34334TIP3 H159576 9.703 9.081 9.330 -1.6383 -0.0536 -1.6563 34334TIP3 H259577 9.574 9.062 9.407 0.5863 0.1048 2.3578 34335TIP3 OH259578 3.529 0.183 9.373 -0.4846 -0.1600 -0.3999 34335TIP3 H159579 3.552 0.180 9.280 -0.8316 -0.2323 -0.4850 34335TIP3 H259580 3.604 0.227 9.415 0.5372 -1.7785 -0.4407 34336TIP3 OH259581 2.699 0.203 1.825 -0.1735 0.0019 -0.2992 34336TIP3 H159582 2.635 0.271 1.807 -0.0493 0.2720 0.2652 34336TIP3 H259583 2.671 0.129 1.771 -1.0105 0.0820 0.0125 34337TIP3 OH259584 6.234 10.908 1.283 -0.5738 0.1025 0.0022 34337TIP3 H159585 6.246 10.838 1.346 0.2823 0.0898 -0.1506 34337TIP3 H259586 6.318 10.913 1.237 -0.3949 1.6413 0.4405 34338TIP3 OH259587 9.818 11.114 2.061 -0.1481 0.1671 0.5822 34338TIP3 H159588 9.813 11.199 2.103 0.0126 -0.0702 1.0881 34338TIP3 H259589 9.824 11.133 1.967 -2.1883 0.6734 0.4998 34339TIP3 OH259590 2.992 3.031 11.188 0.1281 0.3243 -0.5769 34339TIP3 H159591 2.988 3.033 11.093 -0.7469 1.9784 -0.5490 34339TIP3 H259592 2.940 3.106 11.216 0.8897 0.2567 1.1906 34340TIP3 OH259593 5.361 6.775 2.297 -0.5633 0.1524 -0.2378 34340TIP3 H159594 5.322 6.851 2.253 -0.1828 -0.4438 -1.6627 34340TIP3 H259595 5.449 6.770 2.260 0.2142 0.3403 1.5202 34341TIP3 OH259596 4.260 9.442 12.098 -0.4027 0.0487 -0.0744 34341TIP3 H159597 4.213 9.372 12.052 -0.1220 -0.3981 0.3149 34341TIP3 H259598 4.283 9.404 12.182 1.1814 0.0662 -0.4784 34342TIP3 OH259599 6.927 11.017 2.404 0.5738 -0.7872 -0.2361 34342TIP3 H159600 6.909 11.072 2.328 2.3361 -0.0486 -0.1644 34342TIP3 H259601 6.869 10.941 2.393 -0.1168 -0.0914 -1.6282 34343TIP3 OH259602 5.326 3.693 12.290 0.4201 0.5779 -0.5618 34343TIP3 H159603 5.269 3.623 12.320 -0.8403 1.6024 -0.4732 34343TIP3 H259604 5.412 3.651 12.278 0.0093 -0.6867 0.6592 34344TIP3 OH259605 6.497 5.713 10.837 -0.6144 -0.2336 -0.1791 34344TIP3 H159606 6.556 5.728 10.910 -0.7927 -0.0138 -0.0805 34344TIP3 H259607 6.438 5.644 10.867 -0.4167 -0.4462 -0.2744 34345TIP3 OH259608 1.248 9.672 0.892 0.0029 0.8698 0.1846 34345TIP3 H159609 1.192 9.627 0.955 0.9453 -0.6745 -0.0289 34345TIP3 H259610 1.188 9.707 0.826 -0.7112 -1.9764 -0.8249 34346TIP3 OH259611 0.793 3.174 0.139 -0.0469 0.5053 0.0494 34346TIP3 H159612 0.786 3.134 0.052 -0.1269 -1.3524 0.8821 34346TIP3 H259613 0.745 3.116 0.197 0.3963 1.4694 1.4435 34347TIP3 OH259614 10.615 0.292 11.300 0.3471 0.5050 0.1563 34347TIP3 H159615 10.599 0.199 11.318 0.8612 0.0443 -1.6477 34347TIP3 H259616 10.630 0.330 11.387 -1.6105 -0.7293 1.1240 34348TIP3 OH259617 9.606 7.020 10.281 -0.1572 -0.0530 -0.1963 34348TIP3 H159618 9.661 7.095 10.302 -1.2703 0.4615 1.0043 34348TIP3 H259619 9.646 6.946 10.327 0.9637 -0.2473 -1.4141 34349TIP3 OH259620 11.622 4.171 3.630 -0.2510 0.2310 0.2047 34349TIP3 H159621 11.611 4.221 3.712 2.1120 1.8165 -0.3238 34349TIP3 H259622 11.681 4.099 3.654 -0.0862 0.3136 0.0496 34350TIP3 OH259623 3.836 8.576 7.800 -0.5264 -0.0452 0.0202 34350TIP3 H159624 3.892 8.533 7.865 0.2822 2.3258 0.9927 34350TIP3 H259625 3.861 8.535 7.717 1.0395 -0.6129 0.7231 34351TIP3 OH259626 5.901 3.129 12.591 -0.9593 0.3344 -0.0796 34351TIP3 H159627 5.997 3.120 12.589 -1.0191 -0.2090 -1.3331 34351TIP3 H259628 5.872 3.056 12.645 -0.6832 0.3929 0.1553 34352TIP3 OH259629 0.758 7.398 10.190 0.5391 0.6615 -0.1263 34352TIP3 H159630 0.844 7.439 10.181 0.6614 -0.0523 -3.5073 34352TIP3 H259631 0.697 7.467 10.166 0.4013 0.3415 -0.7143 34353TIP3 OH259632 11.593 4.861 4.586 -0.2337 -0.1099 0.1324 34353TIP3 H159633 11.616 4.777 4.625 0.9100 0.3018 0.3635 34353TIP3 H259634 11.672 4.888 4.538 -0.2670 1.2620 0.8082 34354TIP3 OH259635 5.964 7.142 10.040 0.3054 0.2733 -0.3566 34354TIP3 H159636 5.987 7.235 10.041 0.9346 0.1780 -1.9650 34354TIP3 H259637 6.047 7.097 10.024 -0.2548 -0.4185 -1.4208 34355TIP3 OH259638 8.283 4.435 12.321 0.2317 -0.3263 0.0094 34355TIP3 H159639 8.365 4.410 12.278 1.0907 1.2380 0.6324 34355TIP3 H259640 8.252 4.356 12.364 1.8156 -0.7846 0.3609 34356TIP3 OH259641 11.099 3.184 8.790 0.1070 -0.0464 -0.3184 34356TIP3 H159642 11.042 3.235 8.733 -1.4277 -0.7378 0.5336 34356TIP3 H259643 11.130 3.247 8.856 -0.1391 0.2157 -0.4528 34357TIP3 OH259644 7.142 11.559 11.284 -0.6422 0.4853 -0.6993 34357TIP3 H159645 7.097 11.549 11.368 2.6971 2.2853 1.5450 34357TIP3 H259646 7.096 11.631 11.241 -1.3225 0.7439 0.4155 34358TIP3 OH259647 5.313 6.417 10.459 0.3314 -0.2256 0.2019 34358TIP3 H159648 5.241 6.460 10.506 0.8618 0.4464 0.4108 34358TIP3 H259649 5.349 6.354 10.521 -0.3630 -0.9028 -0.0589 34359TIP3 OH259650 9.796 4.773 10.119 -0.4346 0.3366 0.0362 34359TIP3 H159651 9.807 4.702 10.056 1.6845 -0.2555 0.9988 34359TIP3 H259652 9.731 4.740 10.181 -0.1343 -0.4051 -0.0297 34360TIP3 OH259653 0.731 2.684 9.011 -0.4737 -0.1694 -0.0059 34360TIP3 H159654 0.703 2.671 9.102 -0.9709 0.0079 -0.1312 34360TIP3 H259655 0.768 2.772 9.011 -1.3905 0.2276 -0.1894 34361TIP3 OH259656 6.948 4.999 0.854 -0.3547 -0.3246 0.9868 34361TIP3 H159657 6.961 5.042 0.769 -0.0107 -0.4322 0.9835 34361TIP3 H259658 6.939 4.906 0.832 0.2909 -0.4232 1.1129 34362TIP3 OH259659 8.400 8.407 9.559 0.6328 -0.1532 0.0107 34362TIP3 H159660 8.448 8.371 9.485 -1.7441 -0.3521 -1.5535 34362TIP3 H259661 8.308 8.398 9.534 -0.2558 0.1700 2.8286 34363TIP3 OH259662 4.647 6.594 11.986 -0.3695 -0.1203 0.1231 34363TIP3 H159663 4.595 6.592 11.905 0.1742 0.9560 -0.2692 34363TIP3 H259664 4.721 6.535 11.969 -0.0374 0.4171 -0.3286 34364TIP3 OH259665 8.762 10.759 0.782 -0.0511 0.0919 -0.2898 34364TIP3 H159666 8.856 10.750 0.791 -0.1013 0.4535 0.7225 34364TIP3 H259667 8.744 10.739 0.690 1.4067 3.0972 -1.3789 34365TIP3 OH259668 7.976 2.707 4.198 0.0550 -0.1881 -0.0110 34365TIP3 H159669 7.998 2.643 4.266 0.5274 2.4543 2.5150 34365TIP3 H259670 8.059 2.728 4.157 0.2613 0.3183 0.6399 34366TIP3 OH259671 9.015 9.839 10.851 -0.0750 0.2478 -0.1507 34366TIP3 H159672 8.927 9.867 10.877 -0.7375 -0.7624 -1.2042 34366TIP3 H259673 9.065 9.838 10.932 -1.2248 0.1863 0.5786 34367TIP3 OH259674 10.073 1.049 3.191 0.3431 0.2232 0.1262 34367TIP3 H159675 10.017 1.022 3.118 0.8678 -0.9843 0.1473 34367TIP3 H259676 10.058 1.143 3.199 0.3844 0.4193 -1.6349 34368TIP3 OH259677 7.411 1.088 3.307 -0.3504 0.9165 0.7794 34368TIP3 H159678 7.469 1.058 3.377 -2.1058 2.9592 3.3047 34368TIP3 H259679 7.466 1.146 3.254 1.3822 -1.7264 -0.5496 34369TIP3 OH259680 8.957 8.448 11.856 0.4495 0.0516 -0.2002 34369TIP3 H159681 9.044 8.488 11.862 -0.4501 1.9375 1.6817 34369TIP3 H259682 8.944 8.405 11.940 -0.0633 -1.1069 -0.8531 34370TIP3 OH259683 1.815 5.497 0.773 0.3390 0.1420 0.0268 34370TIP3 H159684 1.779 5.419 0.729 -2.2249 1.0150 0.4080 34370TIP3 H259685 1.800 5.568 0.711 -0.4201 0.8572 0.9956 34371TIP3 OH259686 2.617 6.356 3.639 -0.3389 -0.4853 0.0998 34371TIP3 H159687 2.564 6.293 3.688 -1.9360 -0.9720 -2.0616 34371TIP3 H259688 2.593 6.341 3.547 0.2297 2.3548 -0.6230 34372TIP3 OH259689 5.343 6.378 0.065 -0.4273 0.4337 -0.1957 34372TIP3 H159690 5.380 6.310 0.008 1.0179 2.3012 -1.5997 34372TIP3 H259691 5.397 6.375 0.144 -0.5375 -0.1866 -0.1356 34373TIP3 OH259692 1.691 4.617 12.169 0.5474 -0.2248 -0.1756 34373TIP3 H159693 1.730 4.590 12.252 1.5088 0.8862 -0.2465 34373TIP3 H259694 1.760 4.602 12.104 -0.0397 -0.6428 -0.7221 34374TIP3 OH259695 11.279 0.100 2.927 0.9136 -0.1044 0.6581 34374TIP3 H159696 11.334 0.098 2.849 -0.4752 -0.5178 -0.3679 34374TIP3 H259697 11.200 0.148 2.900 -0.4508 -1.9266 1.1525 34375TIP3 OH259698 1.220 5.528 12.210 0.0350 0.2945 -0.3232 34375TIP3 H159699 1.221 5.438 12.177 1.5353 0.5105 -0.9701 34375TIP3 H259700 1.195 5.520 12.302 -0.7841 -0.6786 -0.6137 34376TIP3 OH259701 0.759 4.556 1.985 0.6030 0.0427 -0.3040 34376TIP3 H159702 0.829 4.492 1.997 -0.1881 -1.2363 -2.1003 34376TIP3 H259703 0.682 4.516 2.026 0.5720 0.8239 0.4360 34377TIP3 OH259704 1.251 2.991 2.922 -0.0203 0.7412 -0.2871 34377TIP3 H159705 1.265 2.911 2.971 0.1379 -0.9072 -2.8326 34377TIP3 H259706 1.157 3.008 2.930 0.4164 2.3805 3.0843 34378TIP3 OH259707 5.848 4.509 9.795 -0.0777 0.2729 -0.2097 34378TIP3 H159708 5.764 4.553 9.802 -1.3018 -1.6779 -1.4295 34378TIP3 H259709 5.909 4.576 9.767 -1.7273 1.3035 -1.4942 34379TIP3 OH259710 1.894 1.064 9.100 0.0601 0.0082 -0.8367 34379TIP3 H159711 1.833 1.053 9.027 -0.4196 0.9375 -0.5842 34379TIP3 H259712 1.925 0.975 9.118 0.4925 -0.1968 -2.4170 34380TIP3 OH259713 1.983 10.260 10.951 -0.0237 0.7241 -0.2234 34380TIP3 H159714 1.994 10.355 10.947 1.7491 0.5226 -1.0792 34380TIP3 H259715 1.894 10.245 10.920 -0.8889 2.1740 1.3727 34381TIP3 OH259716 3.252 3.763 3.693 -0.0491 0.4955 -0.8815 34381TIP3 H159717 3.171 3.805 3.722 0.6629 0.7018 0.8817 34381TIP3 H259718 3.321 3.826 3.712 0.6440 -0.0388 -1.5432 34382TIP3 OH259719 7.491 4.776 8.234 -0.0365 -0.0438 0.1563 34382TIP3 H159720 7.542 4.808 8.160 -0.2145 1.8494 0.8063 34382TIP3 H259721 7.438 4.851 8.262 -0.7128 -0.9970 1.5843 34383TIP3 OH259722 0.861 11.760 11.030 -0.2874 -0.1341 0.1281 34383TIP3 H159723 0.860 11.808 11.113 -0.2279 -1.0232 0.6515 34383TIP3 H259724 0.951 11.768 10.999 -0.7145 1.7486 -0.7973 34384TIP3 OH259725 5.979 1.395 8.267 0.0843 0.0000 -0.3232 34384TIP3 H159726 6.037 1.392 8.191 -1.1232 0.1362 -1.2828 34384TIP3 H259727 6.029 1.354 8.338 0.7793 -1.2694 -1.5029 34385TIP3 OH259728 1.342 9.383 4.742 0.4242 -0.0656 -0.0130 34385TIP3 H159729 1.288 9.406 4.817 0.4884 1.0507 -0.3002 34385TIP3 H259730 1.290 9.319 4.692 0.1827 -0.4350 0.7071 34386TIP3 OH259731 8.001 1.173 4.972 -0.1942 -0.1660 0.3192 34386TIP3 H159732 7.910 1.200 4.970 -0.5247 -1.2194 0.5893 34386TIP3 H259733 8.049 1.245 4.930 -1.0727 0.6430 0.6822 34387TIP3 OH259734 0.395 9.724 10.466 -0.3016 0.2325 0.0721 34387TIP3 H159735 0.356 9.638 10.476 -1.9908 0.9755 0.2424 34387TIP3 H259736 0.352 9.762 10.389 0.1633 1.0360 0.1902 34388TIP3 OH259737 6.362 7.568 0.668 0.7805 0.1081 0.4468 34388TIP3 H159738 6.366 7.662 0.651 1.6344 -0.1596 -1.0920 34388TIP3 H259739 6.453 7.539 0.660 0.2288 -1.2408 -1.8643 34389TIP3 OH259740 6.641 10.846 12.731 0.0508 0.5328 0.3646 34389TIP3 H159741 6.701 10.773 12.740 -0.8475 -0.1292 1.0903 34389TIP3 H259742 6.666 10.907 12.801 0.5879 0.7858 -0.0376 34390TIP3 OH259743 9.334 1.016 9.931 -0.4172 0.2164 -0.2254 34390TIP3 H159744 9.300 1.024 10.021 -1.2550 2.7856 -0.6955 34390TIP3 H259745 9.412 0.962 9.940 -0.5462 0.3098 2.0443 34391TIP3 OH259746 10.939 0.457 11.811 0.9091 -0.1733 0.5462 34391TIP3 H159747 10.937 0.550 11.833 0.0249 0.5995 -2.3045 34391TIP3 H259748 10.866 0.446 11.750 2.5069 -2.1613 -1.1508 34392TIP3 OH259749 8.345 9.602 3.445 -0.1466 0.2814 0.0390 34392TIP3 H159750 8.275 9.665 3.430 -1.0978 -1.0136 -1.1436 34392TIP3 H259751 8.303 9.529 3.490 0.4995 -0.3877 -0.4125 34393TIP3 OH259752 5.482 4.689 8.076 -0.0105 -0.1523 1.0446 34393TIP3 H159753 5.436 4.736 8.146 -0.0456 -0.0046 0.9238 34393TIP3 H259754 5.549 4.639 8.121 1.0492 1.2113 1.0625 34394TIP3 OH259755 2.446 3.312 3.810 -0.2087 -0.6813 -0.4652 34394TIP3 H159756 2.376 3.254 3.783 1.3987 -1.6279 -2.9528 34394TIP3 H259757 2.411 3.400 3.798 -0.5424 -1.1022 -3.2547 34395TIP3 OH259758 1.099 1.545 0.217 0.4032 0.6390 0.1563 34395TIP3 H159759 1.019 1.493 0.227 0.7291 0.1576 0.2821 34395TIP3 H259760 1.168 1.480 0.202 0.6663 1.0898 -0.6277 34396TIP3 OH259761 6.723 9.545 0.110 -0.0157 -0.1259 -0.3587 34396TIP3 H159762 6.703 9.616 0.170 -0.1799 0.6907 -1.3443 34396TIP3 H259763 6.705 9.582 0.023 3.2607 -0.1354 -1.1926 34397TIP3 OH259764 2.615 11.276 10.216 0.1102 0.3757 -0.4664 34397TIP3 H159765 2.710 11.280 10.213 0.2720 -0.8643 1.1530 34397TIP3 H259766 2.587 11.365 10.236 1.1936 0.1785 2.4001 34398TIP3 OH259767 3.054 10.033 11.200 -0.0139 0.4769 -0.0380 34398TIP3 H159768 3.136 10.056 11.157 0.3886 0.0810 0.4938 34398TIP3 H259769 3.064 10.065 11.290 0.9377 -2.3821 1.0077 34399TIP3 OH259770 2.274 2.678 3.953 -0.2654 0.1223 0.0712 34399TIP3 H159771 2.227 2.663 4.035 -2.1276 1.4523 -0.6802 34399TIP3 H259772 2.205 2.686 3.887 1.0517 1.3920 -1.2329 34400TIP3 OH259773 11.321 11.049 9.243 -0.2488 -0.4037 -0.3928 34400TIP3 H159774 11.249 11.025 9.184 0.5988 -1.0978 -1.1665 34400TIP3 H259775 11.399 11.044 9.189 0.3820 0.4370 0.4253 34401TIP3 OH259776 3.494 9.384 8.921 -0.4223 -0.2678 0.1778 34401TIP3 H159777 3.500 9.325 8.996 -0.1659 -0.9027 -0.3267 34401TIP3 H259778 3.529 9.467 8.952 1.9763 -1.1699 0.1135 34402TIP3 OH259779 10.859 2.677 0.930 0.0002 0.0813 -0.3026 34402TIP3 H159780 10.805 2.677 0.851 -3.0769 -0.0053 1.6366 34402TIP3 H259781 10.819 2.743 0.986 1.8827 -0.0878 1.3462 34403TIP3 OH259782 9.888 4.231 2.648 0.0312 0.4434 -0.1500 34403TIP3 H159783 9.865 4.323 2.634 0.3209 0.4752 -0.4302 34403TIP3 H259784 9.831 4.183 2.588 -2.4924 0.1646 2.2816 34404TIP3 OH259785 1.804 7.105 12.080 -0.2590 0.3163 0.0849 34404TIP3 H159786 1.889 7.115 12.037 0.1424 -0.0249 0.7668 34404TIP3 H259787 1.811 7.022 12.128 -1.8081 -0.9315 -1.6722 34405TIP3 OH259788 2.708 10.388 10.182 0.0333 -0.2909 -0.0557 34405TIP3 H159789 2.775 10.396 10.250 -1.4182 -0.8490 1.5034 34405TIP3 H259790 2.703 10.475 10.142 -0.6474 0.7207 2.1027 34406TIP3 OH259791 4.025 0.301 11.458 0.1559 0.1965 -0.2667 34406TIP3 H159792 4.057 0.282 11.370 -1.6452 3.2896 -1.7525 34406TIP3 H259793 3.959 0.233 11.475 -1.3980 1.0338 -2.5136 34407TIP3 OH259794 0.821 4.316 4.338 -0.2893 0.7534 0.2156 34407TIP3 H159795 0.736 4.352 4.361 -0.8521 -0.8455 0.7719 34407TIP3 H259796 0.831 4.333 4.245 -1.0296 1.3219 0.2395 34408TIP3 OH259797 8.811 7.972 2.157 -0.2303 0.1390 -0.4704 34408TIP3 H159798 8.759 8.051 2.174 -0.1473 0.5608 -2.0046 34408TIP3 H259799 8.897 8.005 2.133 0.4479 -0.5221 0.9693 34409TIP3 OH259800 11.906 10.724 4.368 -0.1832 -0.0302 -0.8324 34409TIP3 H159801 11.887 10.633 4.391 1.3161 -0.7907 -2.4132 34409TIP3 H259802 11.820 10.766 4.369 -0.8035 -1.1984 0.8422 34410TIP3 OH259803 10.471 3.781 9.621 0.0678 0.2581 -0.2530 34410TIP3 H159804 10.459 3.876 9.612 0.8582 0.3252 -0.6675 34410TIP3 H259805 10.382 3.746 9.627 -0.2354 1.0058 -0.3156 34411TIP3 OH259806 2.702 11.209 3.629 -0.1001 -0.3055 0.0996 34411TIP3 H159807 2.793 11.181 3.624 -0.1442 -0.5051 0.3880 34411TIP3 H259808 2.681 11.239 3.540 0.1969 -0.4064 -0.0054 34412TIP3 OH259809 3.100 5.185 0.543 -0.0602 -0.3645 -0.3720 34412TIP3 H159810 3.057 5.209 0.461 -1.1322 -0.0542 0.2584 34412TIP3 H259811 3.071 5.252 0.605 0.4152 -0.8229 0.3554 34413TIP3 OH259812 7.930 6.836 9.434 -0.5615 -0.0772 -0.1611 34413TIP3 H159813 8.008 6.887 9.457 -0.7840 0.2872 -0.2020 34413TIP3 H259814 7.952 6.795 9.350 -1.3718 2.2089 -1.6163 34414TIP3 OH259815 11.566 5.189 10.956 0.9318 -0.3093 0.0728 34414TIP3 H159816 11.523 5.245 10.891 1.9766 0.6510 0.1800 34414TIP3 H259817 11.614 5.250 11.012 -1.3470 -0.8948 2.9245 34415TIP3 OH259818 11.114 5.589 11.577 -0.4052 -0.5693 0.1713 34415TIP3 H159819 11.139 5.667 11.626 0.9976 -0.0304 -1.3130 34415TIP3 H259820 11.037 5.616 11.527 -0.7112 -0.5416 0.6573 34416TIP3 OH259821 5.279 7.071 9.133 -0.3048 -0.4464 0.0185 34416TIP3 H159822 5.218 7.069 9.207 0.7478 -1.9867 0.9099 34416TIP3 H259823 5.358 7.110 9.169 -0.7564 1.7181 -1.1760 34417TIP3 OH259824 0.540 2.444 0.161 0.4483 0.3103 -0.3889 34417TIP3 H159825 0.602 2.477 0.096 2.4279 0.8983 1.6566 34417TIP3 H259826 0.591 2.440 0.242 -1.5296 -1.6493 0.8637 34418TIP3 OH259827 6.800 2.119 1.389 0.1431 -0.2750 0.4801 34418TIP3 H159828 6.879 2.172 1.378 -0.5500 0.8762 0.8910 34418TIP3 H259829 6.820 2.061 1.463 -0.3007 1.8389 2.3614 34419TIP3 OH259830 4.245 7.359 10.691 0.0476 -0.1004 0.3711 34419TIP3 H159831 4.331 7.354 10.650 -0.5307 1.2334 -1.1406 34419TIP3 H259832 4.261 7.398 10.777 1.1585 -1.8080 0.9734 34420TIP3 OH259833 6.207 7.312 8.771 -0.0010 -0.1284 0.2464 34420TIP3 H159834 6.177 7.348 8.687 -1.5118 -2.2269 -0.1880 34420TIP3 H259835 6.295 7.279 8.752 -1.0458 -2.3744 -1.1792 34421TIP3 OH259836 9.313 3.485 11.459 -0.5996 -0.0438 0.0113 34421TIP3 H159837 9.224 3.518 11.463 -0.9483 -0.9357 -0.1188 34421TIP3 H259838 9.313 3.423 11.386 0.6435 1.4106 -1.3154 34422TIP3 OH259839 6.160 2.218 9.686 0.0415 0.1088 -0.0580 34422TIP3 H159840 6.231 2.238 9.746 0.9089 0.9050 -1.3114 34422TIP3 H259841 6.080 2.239 9.735 0.6863 -0.1133 1.1102 34423TIP3 OH259842 1.403 7.999 11.835 0.1352 -0.0640 -0.4446 34423TIP3 H159843 1.340 8.026 11.768 -0.6178 0.1639 0.3280 34423TIP3 H259844 1.487 8.031 11.803 -0.5713 2.4868 -0.0250 34424TIP3 OH259845 2.720 8.503 4.772 0.2727 -0.2041 -0.1012 34424TIP3 H159846 2.722 8.573 4.706 1.5572 -0.0050 0.1236 34424TIP3 H259847 2.650 8.445 4.743 -0.7647 1.1107 -0.3554 34425TIP3 OH259848 10.192 1.666 8.956 -0.1808 0.0435 -0.0913 34425TIP3 H159849 10.191 1.571 8.963 -0.1754 0.0484 -0.0198 34425TIP3 H259850 10.218 1.683 8.866 -0.8753 -0.0236 -0.3063 34426TIP3 OH259851 9.791 11.538 11.865 -0.5290 -0.1251 -0.3418 34426TIP3 H159852 9.782 11.632 11.852 -2.6474 -0.1426 0.7239 34426TIP3 H259853 9.837 11.529 11.948 -0.9956 -0.0400 -0.0762 34427TIP3 OH259854 9.322 4.667 1.505 0.1152 0.1464 0.0695 34427TIP3 H159855 9.382 4.732 1.468 -1.0441 1.3547 0.2361 34427TIP3 H259856 9.330 4.676 1.600 1.3870 -1.3570 0.1519 34428TIP3 OH259857 0.544 2.190 2.964 -0.1862 -0.3585 -0.4173 34428TIP3 H159858 0.468 2.198 2.907 -0.4424 -1.7199 -0.2870 34428TIP3 H259859 0.598 2.122 2.923 0.4639 -0.1333 0.0438 34429TIP3 OH259860 0.137 8.496 12.044 -0.2454 0.0323 -0.7925 34429TIP3 H159861 0.121 8.576 12.093 -2.3828 -0.0617 -1.2247 34429TIP3 H259862 0.164 8.525 11.957 -2.0988 0.3676 -1.2979 34430TIP3 OH259863 4.188 3.219 7.750 -0.8876 -0.3085 0.2075 34430TIP3 H159864 4.208 3.128 7.770 0.7019 0.0390 0.3817 34430TIP3 H259865 4.147 3.253 7.830 -0.5244 -0.6134 0.5306 34431TIP3 OH259866 8.927 11.145 11.890 0.4570 -0.2288 -0.2130 34431TIP3 H159867 8.941 11.190 11.973 0.2659 -1.0531 0.2767 34431TIP3 H259868 8.941 11.052 11.910 -0.5327 -0.5364 -0.8815 34432TIP3 OH259869 4.274 5.109 10.646 -0.0627 -0.0263 -0.1591 34432TIP3 H159870 4.233 5.044 10.588 -1.0478 0.9297 -0.5764 34432TIP3 H259871 4.265 5.192 10.598 -1.2591 0.8578 1.5058 34433TIP3 OH259872 4.653 5.119 2.800 -0.1386 -0.0444 0.0872 34433TIP3 H159873 4.593 5.044 2.801 0.7543 -0.8519 -1.7505 34433TIP3 H259874 4.700 5.113 2.883 -1.0186 -0.7104 0.5592 34434TIP3 OH259875 3.409 10.537 1.770 -0.8297 -0.0125 -0.0547 34434TIP3 H159876 3.411 10.632 1.782 -1.4986 -0.0604 0.5218 34434TIP3 H259877 3.345 10.523 1.701 0.7228 0.0651 -1.5521 34435TIP3 OH259878 11.660 8.309 1.734 -0.2621 -0.4474 -0.4146 34435TIP3 H159879 11.641 8.311 1.828 0.1705 0.6466 -0.3314 34435TIP3 H259880 11.726 8.241 1.723 2.4133 1.7888 0.6591 34436TIP3 OH259881 2.050 6.180 0.680 0.3826 0.1155 -0.1083 34436TIP3 H159882 2.014 6.129 0.753 2.6039 0.5885 1.4327 34436TIP3 H259883 2.006 6.265 0.686 0.5556 0.1544 0.7046 34437TIP3 OH259884 4.653 0.476 2.702 -0.0487 0.5661 -0.1245 34437TIP3 H159885 4.620 0.490 2.790 -0.2389 0.1682 -0.1273 34437TIP3 H259886 4.664 0.381 2.695 -0.5714 0.5409 -0.7123 34438TIP3 OH259887 11.330 6.366 2.376 -0.2852 0.0427 -0.6645 34438TIP3 H159888 11.376 6.352 2.458 -0.6382 1.0168 -0.2866 34438TIP3 H259889 11.339 6.460 2.359 -1.3850 0.0976 -1.0250 34439TIP3 OH259890 7.613 2.808 3.543 0.2327 -0.3970 -0.0506 34439TIP3 H159891 7.547 2.849 3.599 -0.0104 0.0978 -0.6920 34439TIP3 H259892 7.650 2.880 3.491 -0.2940 -0.9800 -1.2795 34440TIP3 OH259893 6.497 2.749 8.512 0.0668 -0.1843 -0.4676 34440TIP3 H159894 6.525 2.666 8.551 5.5181 1.3082 -0.2634 34440TIP3 H259895 6.482 2.807 8.586 -0.3806 -0.1529 -0.5842 34441TIP3 OH259896 1.919 9.319 1.060 0.0032 -0.0705 -0.3738 34441TIP3 H159897 2.004 9.340 1.099 -0.8282 0.2179 1.4111 34441TIP3 H259898 1.877 9.404 1.048 0.3075 -0.1471 -2.1431 34442TIP3 OH259899 4.632 11.351 12.658 0.1791 0.5084 0.2911 34442TIP3 H159900 4.565 11.341 12.726 1.2525 1.2540 1.5103 34442TIP3 H259901 4.602 11.296 12.586 -0.9309 -0.4239 1.4249 34443TIP3 OH259902 11.634 2.695 3.596 -0.1401 0.0338 -0.2286 34443TIP3 H159903 11.574 2.768 3.578 0.5182 0.4916 -0.5822 34443TIP3 H259904 11.698 2.698 3.526 -0.1790 -0.9804 -0.3191 34444TIP3 OH259905 9.825 1.063 4.462 0.2645 0.2696 0.1922 34444TIP3 H159906 9.863 1.073 4.549 0.4056 -0.6214 0.2390 34444TIP3 H259907 9.893 1.019 4.411 0.6763 1.8807 -0.7352 34445TIP3 OH259908 7.037 6.007 0.606 -0.0633 0.3359 -0.0614 34445TIP3 H159909 7.077 6.034 0.689 0.1574 -1.4872 0.4586 34445TIP3 H259910 7.111 5.988 0.549 -0.1510 -1.4327 0.3652 34446TIP3 OH259911 11.362 10.491 8.927 0.2366 -0.0589 -0.4425 34446TIP3 H159912 11.355 10.462 9.018 0.0052 -2.9123 -1.2662 34446TIP3 H259913 11.456 10.496 8.911 0.2785 0.1394 -0.1365 34447TIP3 OH259914 9.755 10.897 0.045 0.6237 -0.4346 0.3471 34447TIP3 H159915 9.788 10.859 0.127 -0.0972 0.5801 1.1374 34447TIP3 H259916 9.794 10.984 0.042 1.6111 -0.8881 -1.0315 34448TIP3 OH259917 0.956 6.052 12.628 0.2085 -0.9216 -0.0180 34448TIP3 H159918 0.983 6.127 12.681 -1.4697 -0.8990 0.8701 34448TIP3 H259919 1.000 6.065 12.544 1.9094 -0.2728 0.9273 34449TIP3 OH259920 8.639 7.884 8.706 -0.5736 -0.0998 -0.2972 34449TIP3 H159921 8.604 7.931 8.630 -0.3242 0.5850 0.0054 34449TIP3 H259922 8.734 7.892 8.697 -0.5519 0.4605 0.3750 34450TIP3 OH259923 11.418 5.445 8.762 -0.1096 0.2061 -0.1478 34450TIP3 H159924 11.414 5.350 8.750 1.7507 -0.1122 1.3266 34450TIP3 H259925 11.507 5.469 8.735 1.2262 0.6926 3.8850 34451TIP3 OH259926 10.851 11.217 11.068 -0.2301 0.3288 -0.4780 34451TIP3 H159927 10.869 11.251 10.980 -0.9712 1.2849 -0.2758 34451TIP3 H259928 10.901 11.135 11.073 1.6508 1.3963 -0.9591 34452TIP3 OH259929 6.042 3.683 2.871 -0.6304 0.4872 -0.0784 34452TIP3 H159930 6.027 3.598 2.829 0.7047 0.8864 -1.4408 34452TIP3 H259931 5.988 3.680 2.951 -0.0860 -1.9042 0.2685 34453TIP3 OH259932 8.735 2.543 12.662 -0.0025 0.7099 -0.3206 34453TIP3 H159933 8.676 2.590 12.603 -1.0536 0.4418 0.4945 34453TIP3 H259934 8.823 2.570 12.634 -0.4249 0.0570 -2.4694 34454TIP3 OH259935 1.984 7.777 4.916 0.0130 0.5350 -0.0453 34454TIP3 H159936 2.060 7.835 4.917 0.0863 0.4601 1.6555 34454TIP3 H259937 2.015 7.698 4.871 1.0451 0.3941 0.8735 34455TIP3 OH259938 10.239 1.719 2.250 -1.1163 -0.5701 -0.0033 34455TIP3 H159939 10.278 1.634 2.229 -1.2149 -0.1362 -2.3051 34455TIP3 H259940 10.147 1.699 2.268 -0.8938 -1.0713 0.5998 34456TIP3 OH259941 11.554 0.580 0.748 -0.0679 0.2903 -0.1127 34456TIP3 H159942 11.564 0.513 0.815 -0.2628 -0.3129 -0.6871 34456TIP3 H259943 11.543 0.532 0.666 0.2687 1.0239 -0.5988 34457TIP3 OH259944 4.412 1.251 3.881 0.3373 0.0232 -0.3369 34457TIP3 H159945 4.400 1.188 3.952 -0.2513 -1.5737 -1.7999 34457TIP3 H259946 4.505 1.270 3.881 0.3577 -0.0003 0.7929 34458TIP3 OH259947 2.192 10.717 9.335 0.2833 0.2374 -0.0950 34458TIP3 H159948 2.105 10.703 9.372 0.3656 2.6027 1.1905 34458TIP3 H259949 2.247 10.653 9.380 -0.6116 -0.6756 -0.2617 34459TIP3 OH259950 4.049 4.050 11.272 -0.0776 0.1455 -0.6233 34459TIP3 H159951 4.019 4.141 11.265 1.1675 0.6051 -0.3447 34459TIP3 H259952 4.066 4.037 11.365 -0.1776 -0.3433 -0.6724 34460TIP3 OH259953 4.565 10.595 12.569 -0.1714 -0.3291 0.2112 34460TIP3 H159954 4.564 10.676 12.621 -2.8413 -0.1405 -0.0302 34460TIP3 H259955 4.617 10.534 12.620 -1.3877 0.3498 2.3620 34461TIP3 OH259956 5.933 7.983 11.930 -0.3512 0.1888 0.4122 34461TIP3 H159957 5.985 8.010 11.854 -0.8026 0.7976 0.3110 34461TIP3 H259958 5.968 8.035 12.003 -1.5371 1.4543 0.1236 34462TIP3 OH259959 0.592 8.986 13.031 0.4531 0.3851 -0.7513 34462TIP3 H159960 0.677 9.031 13.030 0.9097 -0.4098 -0.0978 34462TIP3 H259961 0.585 8.945 12.945 0.2461 1.3020 -1.1816 34463TIP3 OH259962 2.570 6.539 0.415 0.0898 -0.4606 0.0456 34463TIP3 H159963 2.605 6.629 0.416 -0.1064 -0.3888 0.3820 34463TIP3 H259964 2.512 6.535 0.491 -0.4301 -0.6644 -0.3628 34464TIP3 OH259965 0.281 1.964 8.759 -0.2257 -0.0118 -0.2242 34464TIP3 H159966 0.296 1.870 8.748 -0.4884 0.0028 -0.8009 34464TIP3 H259967 0.359 1.996 8.804 0.8031 -0.1784 -1.8009 34465TIP3 OH259968 1.375 9.145 8.544 -0.6336 1.1908 0.5129 34465TIP3 H159969 1.429 9.118 8.469 0.2119 -1.9438 2.0871 34465TIP3 H259970 1.289 9.162 8.506 0.3933 2.2992 -1.4903 34466TIP3 OH259971 5.127 5.147 11.169 -0.2858 0.1335 0.4920 34466TIP3 H159972 5.109 5.053 11.160 -1.9165 0.5018 -0.6075 34466TIP3 H259973 5.106 5.183 11.083 2.0789 1.2930 0.3274 34467TIP3 OH259974 1.784 2.488 1.026 -0.2278 0.7004 0.4153 34467TIP3 H159975 1.807 2.533 0.945 -0.0670 -0.2433 -0.0832 34467TIP3 H259976 1.688 2.496 1.032 -0.1714 1.3482 0.4899 34468TIP3 OH259977 6.023 6.526 11.593 0.5196 0.1920 0.1862 34468TIP3 H159978 6.030 6.443 11.641 0.3594 -0.6261 -1.1569 34468TIP3 H259979 6.005 6.591 11.661 1.0602 -0.8016 1.3182 34469TIP3 OH259980 7.663 6.364 10.543 -0.4586 -0.2981 0.4800 34469TIP3 H159981 7.601 6.368 10.470 -0.0324 -1.1000 0.0500 34469TIP3 H259982 7.620 6.309 10.609 -0.4773 -0.3152 0.4532 34470TIP3 OH259983 4.004 8.847 10.882 -0.1208 0.3771 0.2958 34470TIP3 H159984 3.965 8.896 10.809 -0.1098 -0.3072 -0.1823 34470TIP3 H259985 3.946 8.771 10.893 0.5990 -0.2041 0.1430 34471TIP3 OH259986 9.846 8.220 0.337 0.0242 0.0434 0.3656 34471TIP3 H159987 9.821 8.244 0.248 -1.3184 -0.7414 0.4974 34471TIP3 H259988 9.765 8.226 0.387 0.3938 -1.1551 1.1652 34472TIP3 OH259989 3.983 7.651 12.125 0.2933 -0.1362 -0.2853 34472TIP3 H159990 3.996 7.743 12.102 1.1112 -0.4591 -1.1286 34472TIP3 H259991 4.066 7.623 12.162 0.0950 -0.5896 -0.1736 34473TIP3 OH259992 7.626 4.194 9.024 -0.0686 0.5855 0.1629 34473TIP3 H159993 7.692 4.146 9.074 0.3854 0.4746 -0.5243 34473TIP3 H259994 7.655 4.186 8.933 -2.4419 -1.7162 -0.4963 34474TIP3 OH259995 5.359 8.175 11.293 0.2674 -0.1719 -0.0955 34474TIP3 H159996 5.439 8.154 11.340 0.1438 -0.1870 0.1133 34474TIP3 H259997 5.318 8.244 11.345 1.6220 2.0412 -1.7966 34475TIP3 OH259998 10.994 1.326 8.542 0.7147 0.7162 -0.2972 34475TIP3 H159999 11.026 1.385 8.610 -0.2142 0.9013 -0.0053 34475TIP3 H260000 11.073 1.300 8.493 1.5803 -0.3987 1.5833 34476TIP3 OH260001 5.187 8.753 11.544 0.1663 -0.3247 -0.2689 34476TIP3 H160002 5.100 8.772 11.509 -0.0035 -1.0837 -0.2780 34476TIP3 H260003 5.174 8.675 11.598 0.5791 0.3396 0.8331 34477TIP3 OH260004 2.876 10.665 9.718 0.0071 0.4020 -0.0085 34477TIP3 H160005 2.939 10.732 9.746 -0.3295 0.7459 -0.0643 34477TIP3 H260006 2.908 10.584 9.758 -0.6330 0.9309 1.6676 34478TIP3 OH260007 9.650 5.968 9.533 -0.7271 0.0280 -0.1090 34478TIP3 H160008 9.611 5.881 9.518 -2.0636 0.5714 0.0940 34478TIP3 H260009 9.675 5.967 9.625 0.0297 -0.4301 -0.3125 34479TIP3 OH260010 8.802 3.625 4.041 -0.0421 -0.0475 0.2705 34479TIP3 H160011 8.760 3.668 4.116 -2.0189 0.3537 -0.9663 34479TIP3 H260012 8.870 3.686 4.013 -1.5090 1.4361 -0.2485 34480TIP3 OH260013 7.928 6.092 4.358 -0.3759 0.4186 -0.3336 34480TIP3 H160014 7.897 6.007 4.389 1.0941 0.7383 2.2269 34480TIP3 H260015 7.851 6.131 4.316 -1.4493 -1.5940 -0.3715 34481TIP3 OH260016 6.854 10.990 0.024 -0.0481 0.1035 -0.2084 34481TIP3 H160017 6.918 10.987 0.095 0.0639 -0.4048 -0.3252 34481TIP3 H260018 6.852 11.082 -0.002 0.1619 0.2351 0.2234 34482TIP3 OH260019 9.634 9.299 4.795 0.0787 0.9833 -0.3221 34482TIP3 H160020 9.574 9.277 4.724 2.2784 0.4892 -2.1352 34482TIP3 H260021 9.672 9.215 4.821 1.5704 1.5062 -0.7360 34483TIP3 OH260022 7.952 7.106 0.155 0.1329 0.2290 0.1450 34483TIP3 H160023 7.914 7.164 0.221 0.3823 2.1563 -1.3292 34483TIP3 H260024 7.990 7.034 0.206 -2.6964 -0.2047 1.8623 34484TIP3 OH260025 11.499 7.775 2.554 0.0956 0.0063 0.1910 34484TIP3 H160026 11.489 7.756 2.647 1.4606 -0.0962 0.3381 34484TIP3 H260027 11.502 7.689 2.512 0.6762 0.0214 0.1968 34485TIP3 OH260028 3.355 6.901 0.030 0.5475 0.5244 0.3547 34485TIP3 H160029 3.376 6.994 0.033 -0.3338 0.7595 -0.4638 34485TIP3 H260030 3.275 6.892 0.082 -0.3536 0.5278 -0.9812 34486TIP3 OH260031 10.860 0.256 3.199 -0.7019 0.4154 0.7327 34486TIP3 H160032 10.828 0.347 3.206 -2.5374 -0.2169 1.2780 34486TIP3 H260033 10.789 0.204 3.237 -0.0856 -1.3268 -0.4144 34487TIP3 OH260034 7.505 6.069 10.194 -0.1151 0.4846 -0.2288 34487TIP3 H160035 7.591 6.103 10.219 -0.9132 2.2807 0.2178 34487TIP3 H260036 7.464 6.044 10.277 -1.1736 2.5653 -0.0645 34488TIP3 OH260037 9.790 5.314 11.946 0.7376 -0.4745 -0.4140 34488TIP3 H160038 9.798 5.244 11.882 1.3096 -1.9158 1.1753 34488TIP3 H260039 9.722 5.371 11.910 0.1092 -1.9390 -1.6463 34489TIP3 OH260040 9.254 7.119 11.222 -0.4919 -0.0101 -0.0585 34489TIP3 H160041 9.187 7.067 11.176 -0.2199 0.3519 -0.8832 34489TIP3 H260042 9.326 7.058 11.237 -0.2422 0.0788 -0.8726 34490TIP3 OH260043 5.121 0.917 12.679 0.2621 0.1832 -0.4050 34490TIP3 H160044 5.186 0.977 12.643 0.0615 -0.7219 -2.3810 34490TIP3 H260045 5.123 0.934 12.774 2.1533 1.3410 -0.6023 34491TIP3 OH260046 6.071 10.098 10.173 -0.0441 0.3988 -0.0864 34491TIP3 H160047 5.981 10.064 10.174 0.4444 -0.9399 0.6061 34491TIP3 H260048 6.079 10.146 10.256 1.0027 -2.7177 1.7697 34492TIP3 OH260049 2.557 0.997 0.469 0.0310 -0.3966 -0.0748 34492TIP3 H160050 2.591 1.070 0.521 2.0593 -0.5792 -1.0402 34492TIP3 H260051 2.499 1.038 0.405 -0.3115 0.1448 0.5700 34493TIP3 OH260052 1.994 11.017 12.390 -0.3012 -0.2353 0.5615 34493TIP3 H160053 1.943 11.020 12.309 0.1005 0.1354 0.3162 34493TIP3 H260054 1.937 11.056 12.456 -0.0590 0.8933 0.1266 34494TIP3 OH260055 7.946 3.517 1.253 0.5080 -0.4421 -0.3653 34494TIP3 H160056 8.026 3.519 1.200 1.6081 -0.1226 1.2346 34494TIP3 H260057 7.932 3.608 1.278 0.4984 -0.6924 0.5685 34495TIP3 OH260058 11.496 3.961 11.347 -0.1280 -0.2484 0.0466 34495TIP3 H160059 11.412 3.953 11.302 -0.2519 1.1306 -0.0280 34495TIP3 H260060 11.507 4.056 11.359 -0.3369 -0.5269 3.3234 34496TIP3 OH260061 8.715 4.957 2.337 -0.4347 -0.2290 -0.4234 34496TIP3 H160062 8.686 4.921 2.420 -1.6746 2.0541 0.2217 34496TIP3 H260063 8.678 4.899 2.271 1.9937 -3.0953 0.5327 34497TIP3 OH260064 2.446 2.410 10.311 0.4118 -0.1488 -0.3128 34497TIP3 H160065 2.383 2.411 10.240 -2.1391 0.6520 1.8048 34497TIP3 H260066 2.455 2.317 10.333 -0.8622 -0.2190 -0.0016 34498TIP3 OH260067 5.592 9.445 2.979 0.1319 -0.0076 0.0621 34498TIP3 H160068 5.605 9.363 3.025 3.1983 0.6723 0.6534 34498TIP3 H260069 5.499 9.446 2.955 0.1821 -4.1218 -1.0010 34499TIP3 OH260070 11.336 6.531 2.988 0.0752 -0.0723 -0.3251 34499TIP3 H160071 11.346 6.536 2.893 0.6067 -0.3337 -0.2914 34499TIP3 H260072 11.388 6.454 3.013 1.7354 1.2250 0.4054 34500TIP3 OH260073 4.444 7.746 2.197 0.0286 -0.0388 0.4230 34500TIP3 H160074 4.481 7.796 2.270 0.8093 -0.5119 0.3595 34500TIP3 H260075 4.421 7.662 2.235 -2.0087 0.6008 0.7080 34501TIP3 OH260076 10.721 11.072 0.971 -0.2557 -0.4098 -0.0667 34501TIP3 H160077 10.790 11.012 0.999 -2.3453 -2.5356 0.8598 34501TIP3 H260078 10.696 11.041 0.884 -0.8405 -0.3860 0.0903 34502TIP3 OH260079 7.183 9.986 10.891 -0.1088 -0.3179 -0.1455 34502TIP3 H160080 7.175 9.976 10.796 0.2951 1.0727 -0.3494 34502TIP3 H260081 7.236 9.912 10.918 -1.5821 -1.6535 -0.7561 34503TIP3 OH260082 1.979 1.054 9.641 -0.0365 -0.0100 -0.1407 34503TIP3 H160083 2.000 1.123 9.704 -2.2724 1.0589 -0.5056 34503TIP3 H260084 2.037 0.982 9.666 1.6980 1.6282 0.8461 34504TIP3 OH260085 7.553 6.410 3.792 0.0720 -0.1497 0.4701 34504TIP3 H160086 7.473 6.462 3.801 -0.0267 -0.3492 0.7695 34504TIP3 H260087 7.523 6.326 3.756 -0.0870 -0.8131 2.0641 34505TIP3 OH260088 11.110 11.076 3.498 0.0251 0.0420 0.0878 34505TIP3 H160089 11.158 11.019 3.439 -0.0518 -1.0015 1.0006 34505TIP3 H260090 11.113 11.162 3.456 1.0270 -0.4067 -0.8102 34506TIP3 OH260091 1.664 8.060 2.118 -0.2423 -0.5503 0.8407 34506TIP3 H160092 1.752 8.073 2.083 -1.5764 2.0637 -1.9885 34506TIP3 H260093 1.654 8.127 2.185 -0.5075 0.1013 0.1630 34507TIP3 OH260094 7.323 5.640 2.695 -0.0001 -0.3364 -0.8505 34507TIP3 H160095 7.385 5.588 2.746 -0.7548 -1.7390 -1.3323 34507TIP3 H260096 7.294 5.708 2.756 0.8182 -0.6067 -0.1354 34508TIP3 OH260097 9.569 7.956 12.729 0.1585 -0.2834 -0.5199 34508TIP3 H160098 9.495 7.904 12.699 0.5155 -0.9831 -0.1897 34508TIP3 H260099 9.551 8.044 12.694 -2.0950 0.2266 1.6227 34509TIP3 OH260100 1.910 9.558 10.903 -0.5395 -0.4524 0.5753 34509TIP3 H160101 1.946 9.622 10.842 -2.2468 2.1636 2.1149 34509TIP3 H260102 1.986 9.507 10.933 1.1954 1.8562 0.3921 34510TIP3 OH260103 10.912 4.495 12.679 -0.3849 -0.4756 0.2416 34510TIP3 H160104 10.863 4.544 12.745 1.8215 0.3704 1.3493 34510TIP3 H260105 10.954 4.562 12.626 0.1873 -1.1589 -0.1847 34511TIP3 OH260106 1.648 9.282 10.732 0.6308 0.8525 -0.1512 34511TIP3 H160107 1.578 9.344 10.711 -1.5044 -1.6740 -0.9353 34511TIP3 H260108 1.707 9.286 10.656 -0.6445 0.3898 -1.1845 34512TIP3 OH260109 11.171 8.909 2.023 0.1127 0.4134 0.2062 34512TIP3 H160110 11.251 8.864 2.051 -0.8730 -0.3678 1.9310 34512TIP3 H260111 11.159 8.882 1.932 0.9250 -0.7997 0.4306 34513TIP3 OH260112 2.286 3.496 0.591 0.2531 -0.0026 -0.0593 34513TIP3 H160113 2.235 3.507 0.510 -0.4498 -0.4564 0.3110 34513TIP3 H260114 2.220 3.483 0.659 0.8701 -0.6112 0.4303 34514TIP3 OH260115 11.072 5.165 11.666 0.0909 -0.5144 -0.3110 34514TIP3 H160116 11.047 5.168 11.574 0.1178 2.0893 -0.2952 34514TIP3 H260117 11.125 5.243 11.680 -0.8815 -0.1826 2.1612 34515TIP3 OH260118 7.780 3.005 2.668 -0.1483 0.0730 -0.9132 34515TIP3 H160119 7.694 2.962 2.666 0.5186 -1.3624 -3.0100 34515TIP3 H260120 7.783 3.055 2.586 1.0431 -0.0070 -0.9347 34516TIP3 OH260121 7.478 7.523 2.257 -0.0958 0.8055 0.2548 34516TIP3 H160122 7.466 7.558 2.346 -0.9188 -0.3320 0.6249 34516TIP3 H260123 7.471 7.428 2.268 -1.9189 0.6957 -1.2331 34517TIP3 OH260124 9.751 0.347 11.233 -0.2114 0.3426 -0.5192 34517TIP3 H160125 9.683 0.380 11.291 -0.2504 -0.9303 0.1942 34517TIP3 H260126 9.790 0.425 11.194 0.9836 1.3919 2.5020 34518TIP3 OH260127 8.041 1.080 11.040 -0.3844 0.6261 -0.1325 34518TIP3 H160128 7.998 1.083 11.125 -1.0100 1.4225 -0.4633 34518TIP3 H260129 7.983 1.027 10.985 0.4855 -0.6868 0.1711 34519TIP3 OH260130 0.660 3.459 9.104 0.1832 -0.3518 -0.3673 34519TIP3 H160131 0.672 3.445 9.198 0.8403 0.0387 -0.3882 34519TIP3 H260132 0.715 3.394 9.062 -1.1507 -1.4334 -0.5114 34520TIP3 OH260133 0.654 7.375 11.096 -0.0372 -0.1919 -0.0815 34520TIP3 H160134 0.620 7.444 11.153 0.5350 -0.8375 1.0749 34520TIP3 H260135 0.715 7.419 11.038 -0.3267 0.4120 0.0661 34521TIP3 OH260136 11.568 2.701 10.738 0.3775 0.1945 0.5167 34521TIP3 H160137 11.501 2.640 10.706 0.8405 0.4896 -1.0856 34521TIP3 H260138 11.560 2.697 10.833 -0.2957 -1.5986 0.4299 34522TIP3 OH260139 2.590 8.240 3.734 -0.3928 0.1146 0.4076 34522TIP3 H160140 2.685 8.250 3.734 -0.3461 -0.0538 -1.7175 34522TIP3 H260141 2.556 8.328 3.721 -0.5543 0.1847 1.2306 34523TIP3 OH260142 10.764 8.088 0.402 0.4180 -0.0029 0.0743 34523TIP3 H160143 10.691 8.117 0.348 -0.7421 -1.5826 0.7304 34523TIP3 H260144 10.726 8.068 0.487 1.9268 0.8057 0.9916 34524TIP3 OH260145 6.059 3.198 2.976 -0.0606 -0.0731 -0.2331 34524TIP3 H160146 6.122 3.159 2.915 0.5712 -0.2465 0.5050 34524TIP3 H260147 6.013 3.264 2.924 2.6931 2.1162 -0.1523 34525TIP3 OH260148 2.488 9.808 1.688 0.2538 0.0199 -0.3900 34525TIP3 H160149 2.432 9.798 1.765 -0.9369 -0.5214 -1.3029 34525TIP3 H260150 2.505 9.902 1.682 -1.3419 0.3048 -0.6439 34526TIP3 OH260151 5.202 3.837 12.082 -0.9144 1.0494 0.0950 34526TIP3 H160152 5.211 3.742 12.093 0.1958 0.9161 -1.5908 34526TIP3 H260153 5.225 3.873 12.168 1.6831 -0.1055 -0.0072 34527TIP3 OH260154 5.430 4.094 8.062 -0.6571 -0.1612 -0.3488 34527TIP3 H160155 5.462 4.175 8.022 1.4363 -1.5056 -1.5817 34527TIP3 H260156 5.487 4.080 8.138 -0.1624 -1.0904 -0.8697 34528TIP3 OH260157 6.803 7.882 8.679 0.0746 -0.6727 0.5861 34528TIP3 H160158 6.772 7.902 8.590 1.0763 1.4874 0.6642 34528TIP3 H260159 6.887 7.838 8.665 0.0093 -0.7613 0.4639 34529TIP3 OH260160 7.610 5.700 10.196 -0.2808 0.3136 0.2123 34529TIP3 H160161 7.526 5.691 10.240 0.7795 0.4057 2.3717 34529TIP3 H260162 7.592 5.676 10.105 -2.4509 -0.4588 0.7876 34530TIP3 OH260163 2.801 6.341 11.574 0.0411 0.9881 0.0896 34530TIP3 H160164 2.724 6.307 11.528 -0.2296 2.0863 -0.2885 34530TIP3 H260165 2.869 6.346 11.506 0.1306 1.0652 0.1845 34531TIP3 OH260166 3.519 3.673 12.649 0.0949 -0.1165 -0.0166 34531TIP3 H160167 3.609 3.703 12.640 -0.6042 2.8450 1.4776 34531TIP3 H260168 3.468 3.754 12.657 -2.2466 -1.6981 2.9070 34532TIP3 OH260169 1.260 0.194 11.620 -0.8656 0.4479 -0.4825 34532TIP3 H160170 1.245 0.267 11.679 0.2902 0.1344 0.2433 34532TIP3 H260171 1.331 0.224 11.562 -0.8169 0.1371 -0.5889 34533TIP3 OH260172 0.074 0.349 11.119 -0.2014 0.6673 -0.1319 34533TIP3 H160173 0.030 0.355 11.035 0.6098 0.3960 -0.5876 34533TIP3 H260174 0.089 0.440 11.145 -2.8632 0.8583 1.0563 34534TIP3 OH260175 5.532 6.613 1.151 0.6050 0.6461 0.2738 34534TIP3 H160176 5.466 6.635 1.217 -1.8620 -0.6462 -1.5830 34534TIP3 H260177 5.489 6.631 1.068 2.1684 -1.4045 -1.0586 34535TIP3 OH260178 7.145 2.282 9.711 -0.0250 -0.1152 0.3878 34535TIP3 H160179 7.074 2.257 9.769 0.5086 -0.1460 1.0368 34535TIP3 H260180 7.170 2.370 9.739 -1.3774 0.9182 -1.3816 34536TIP3 OH260181 2.045 3.407 12.397 -0.3139 0.1691 -0.0453 34536TIP3 H160182 2.005 3.383 12.481 0.3337 0.5460 0.3803 34536TIP3 H260183 2.003 3.490 12.374 -2.1276 -0.9878 -1.2288 34537TIP3 OH260184 8.047 4.807 11.007 0.5065 -0.3024 -0.3791 34537TIP3 H160185 8.091 4.727 11.036 -0.4680 -0.3122 1.2062 34537TIP3 H260186 7.966 4.810 11.059 0.3158 1.4903 -0.7071 34538TIP3 OH260187 11.343 5.666 1.509 0.2749 0.3509 0.3978 34538TIP3 H160188 11.266 5.680 1.564 1.2401 3.6513 1.1257 34538TIP3 H260189 11.327 5.720 1.431 2.2806 2.0707 1.0943 34539TIP3 OH260190 5.491 10.651 12.525 -0.0278 -0.4559 -0.3819 34539TIP3 H160191 5.550 10.595 12.475 0.5846 -0.9140 0.8050 34539TIP3 H260192 5.524 10.740 12.511 0.4091 -0.6251 -0.4354 34540TIP3 OH260193 4.220 4.326 2.866 0.2126 0.1293 0.5102 34540TIP3 H160194 4.235 4.316 2.960 1.3703 1.5941 0.5049 34540TIP3 H260195 4.132 4.364 2.860 -0.3173 -0.9791 0.9238 34541TIP3 OH260196 3.599 3.040 9.779 0.0476 -0.1074 -0.4437 34541TIP3 H160197 3.534 3.004 9.719 0.4977 0.2178 -1.1273 34541TIP3 H260198 3.681 3.038 9.730 0.7324 -1.2840 0.6893 34542TIP3 OH260199 4.971 2.815 4.772 -0.1297 -0.0494 0.4646 34542TIP3 H160200 4.971 2.771 4.857 -0.5203 -1.3325 -0.1585 34542TIP3 H260201 5.008 2.901 4.789 0.1473 -0.4139 1.8594 34543TIP3 OH260202 9.283 8.278 3.585 0.5451 -0.4397 0.2560 34543TIP3 H160203 9.338 8.306 3.512 -2.1739 -0.4603 -1.9599 34543TIP3 H260204 9.236 8.358 3.612 2.3322 -0.1410 2.9117 34544TIP3 OH260205 2.079 7.815 1.212 0.4116 0.8431 -0.4650 34544TIP3 H160206 2.100 7.907 1.196 -0.1937 1.0612 -0.0274 34544TIP3 H260207 2.134 7.767 1.150 0.0229 1.5437 -1.3690 34545TIP3 OH260208 9.335 6.147 0.129 -0.0472 -0.4375 0.2168 34545TIP3 H160209 9.239 6.151 0.133 -0.1142 -0.6823 -0.9325 34545TIP3 H260210 9.356 6.155 0.036 1.0598 -0.2772 0.4694 34546TIP3 OH260211 5.856 11.297 1.352 -0.0830 0.2335 -0.1365 34546TIP3 H160212 5.800 11.263 1.282 0.3053 1.4928 -1.0918 34546TIP3 H260213 5.936 11.325 1.306 -0.5163 2.7314 0.5357 34547TIP3 OH260214 2.351 0.386 8.864 -0.3977 0.4411 -0.1045 34547TIP3 H160215 2.319 0.396 8.775 0.9504 1.7763 -0.4752 34547TIP3 H260216 2.433 0.336 8.855 0.1542 1.2597 0.2919 34548TIP3 OH260217 3.348 4.893 9.310 0.4929 -0.5585 -0.5047 34548TIP3 H160218 3.373 4.968 9.255 -0.4856 0.3137 0.1963 34548TIP3 H260219 3.423 4.881 9.369 1.5705 -1.5374 -2.0262 34549TIP3 OH260220 5.570 1.951 12.219 0.1661 -0.2414 -0.2277 34549TIP3 H160221 5.544 1.943 12.311 -0.8324 -1.9601 -0.6098 34549TIP3 H260222 5.665 1.958 12.221 0.0501 1.4657 1.0056 34550TIP3 OH260223 3.713 0.359 1.751 -0.1718 -0.1921 -0.0444 34550TIP3 H160224 3.801 0.372 1.787 0.1564 -1.7769 -0.2068 34550TIP3 H260225 3.679 0.447 1.738 0.7478 0.4419 1.5897 34551TIP3 OH260226 11.221 10.543 0.525 -0.1879 0.6044 -0.2884 34551TIP3 H160227 11.182 10.529 0.438 0.7740 0.9202 -0.7798 34551TIP3 H260228 11.254 10.457 0.550 -0.7041 0.4521 -0.1020 34552TIP3 OH260229 3.881 10.997 1.818 0.6611 0.2185 -0.1607 34552TIP3 H160230 3.958 11.008 1.875 -0.2632 0.0594 1.1494 34552TIP3 H260231 3.873 11.081 1.773 2.4464 -0.2363 -1.4444 34553TIP3 OH260232 11.261 8.478 4.208 -0.1599 0.2669 -0.0873 34553TIP3 H160233 11.271 8.385 4.190 -0.1356 0.7239 -2.8799 34553TIP3 H260234 11.275 8.521 4.123 0.4052 2.8680 1.2078 34554TIP3 OH260235 10.434 6.955 8.484 0.0793 0.0546 -0.8594 34554TIP3 H160236 10.460 6.869 8.452 -0.0877 -1.0992 1.8798 34554TIP3 H260237 10.338 6.950 8.490 -0.0431 0.8895 -1.7981 34555TIP3 OH260238 10.198 11.603 0.652 -0.1146 0.2178 0.2882 34555TIP3 H160239 10.187 11.543 0.726 -2.9539 -2.3566 -1.9634 34555TIP3 H260240 10.154 11.683 0.680 1.0357 0.2574 2.2149 34556TIP3 OH260241 4.978 1.223 4.839 0.1184 0.0655 0.1698 34556TIP3 H160242 4.990 1.133 4.809 -0.9751 0.5769 -2.0027 34556TIP3 H260243 5.067 1.257 4.849 0.5375 -0.9931 0.1770 34557TIP3 OH260244 0.573 3.097 1.385 -0.4869 0.2750 0.0852 34557TIP3 H160245 0.548 3.006 1.403 -0.5570 0.4815 1.0890 34557TIP3 H260246 0.563 3.142 1.469 0.8682 0.9164 -0.0563 34558TIP3 OH260247 0.214 3.663 11.017 -0.6732 0.6855 0.5276 34558TIP3 H160248 0.185 3.741 10.969 1.2796 1.8807 1.1877 34558TIP3 H260249 0.225 3.596 10.949 3.0065 2.6144 -1.0884 34559TIP3 OH260250 5.354 0.541 2.331 -0.2996 -0.3864 0.0949 34559TIP3 H160251 5.435 0.556 2.283 0.0993 2.1731 1.4204 34559TIP3 H260252 5.288 0.523 2.263 0.5718 1.4567 -1.3056 34560TIP3 OH260253 0.400 11.266 12.450 0.0465 -0.2718 0.3597 34560TIP3 H160254 0.418 11.359 12.440 0.5808 -0.4769 -0.8404 34560TIP3 H260255 0.463 11.223 12.391 -1.4563 -1.2765 -0.5909 34561TIP3 OH260256 4.206 5.312 10.836 0.4645 -0.0987 -0.1534 34561TIP3 H160257 4.227 5.258 10.760 -0.8853 -0.0263 -0.5970 34561TIP3 H260258 4.121 5.350 10.816 0.1822 0.0897 1.2996 34562TIP3 OH260259 5.375 9.509 1.583 0.1127 -0.1217 -0.3475 34562TIP3 H160260 5.436 9.435 1.576 0.6033 0.1079 1.0188 34562TIP3 H260261 5.404 9.555 1.662 -0.2093 1.5109 -1.1404 34563TIP3 OH260262 0.241 11.095 8.572 0.3173 -0.7418 0.0177 34563TIP3 H160263 0.146 11.097 8.580 0.3867 -0.9887 1.0831 34563TIP3 H260264 0.257 11.069 8.482 -0.5876 2.0252 -1.0464 34564TIP3 OH260265 9.695 3.845 0.168 0.3290 -0.3762 0.2043 34564TIP3 H160266 9.674 3.752 0.157 1.3057 -0.4059 -1.9938 34564TIP3 H260267 9.617 3.891 0.137 0.9341 -0.5042 -1.6396 34565TIP3 OH260268 10.511 10.481 9.954 -0.4660 -0.2572 -0.5863 34565TIP3 H160269 10.522 10.500 10.047 2.3801 -0.4546 -0.7935 34565TIP3 H260270 10.591 10.434 9.929 -0.2890 1.3358 -3.5000 34566TIP3 OH260271 0.112 6.128 4.239 0.3275 -0.5121 -0.3163 34566TIP3 H160272 0.203 6.156 4.252 0.8139 -0.8168 -2.6564 34566TIP3 H260273 0.060 6.207 4.257 1.3347 0.6532 -2.2207 34567TIP3 OH260274 8.536 11.709 0.595 0.0479 -0.4465 0.5316 34567TIP3 H160275 8.584 11.632 0.625 -0.9749 -1.6456 -0.7547 34567TIP3 H260276 8.590 11.746 0.527 -0.4313 -1.3277 -0.3575 34568TIP3 OH260277 4.833 0.390 10.389 -0.5952 -0.1041 -0.2241 34568TIP3 H160278 4.839 0.296 10.376 2.3827 -0.1602 0.7693 34568TIP3 H260279 4.798 0.424 10.306 0.3485 -1.9143 -1.4305 34569TIP3 OH260280 7.419 1.385 0.750 0.1236 -0.2309 0.2090 34569TIP3 H160281 7.506 1.355 0.776 -0.2692 -0.2854 1.5643 34569TIP3 H260282 7.359 1.337 0.808 -1.0721 -2.3125 -2.4790 34570TIP3 OH260283 6.480 10.207 2.040 -0.0102 -0.1328 -0.0492 34570TIP3 H160284 6.500 10.117 2.012 0.6616 -0.0738 0.2281 34570TIP3 H260285 6.392 10.224 2.005 0.5139 -0.3148 -1.5271 34571TIP3 OH260286 10.720 0.501 4.405 0.4061 -0.2253 -0.3584 34571TIP3 H160287 10.636 0.506 4.450 -0.4588 -0.0811 -1.9267 34571TIP3 H260288 10.767 0.580 4.433 -1.4270 1.6255 -2.1753 34572TIP3 OH260289 8.456 5.963 1.657 -0.9468 -0.1760 -0.0521 34572TIP3 H160290 8.402 6.026 1.706 -1.3537 -1.8879 1.8204 34572TIP3 H260291 8.526 5.939 1.718 0.2542 -0.2092 -1.3934 34573TIP3 OH260292 7.048 3.499 9.432 -0.7002 -0.2496 0.1563 34573TIP3 H160293 7.033 3.586 9.396 -0.1372 -0.6351 -1.0901 34573TIP3 H260294 6.968 3.451 9.414 -0.9230 -0.0625 0.6337 34574TIP3 OH260295 4.063 3.508 7.734 -0.2686 -0.0143 -0.4831 34574TIP3 H160296 4.063 3.421 7.693 -2.0360 0.3674 -1.3850 34574TIP3 H260297 3.991 3.554 7.692 0.7155 1.9574 -0.1119 34575TIP3 OH260298 11.897 6.894 12.513 0.4794 -0.4144 -0.2140 34575TIP3 H160299 11.807 6.922 12.493 0.4548 -1.0786 -1.1087 34575TIP3 H260300 11.891 6.798 12.519 0.7939 -0.3584 1.5564 34576TIP3 OH260301 2.628 8.623 1.398 -0.0772 -0.3139 0.3273 34576TIP3 H160302 2.610 8.547 1.342 -0.3975 -1.1352 1.5083 34576TIP3 H260303 2.544 8.645 1.436 0.4375 -0.9767 1.9453 34577TIP3 OH260304 6.806 8.744 8.649 0.2900 0.7183 -0.1465 34577TIP3 H160305 6.811 8.663 8.598 2.2826 -0.8907 2.3574 34577TIP3 H260306 6.869 8.803 8.607 -0.4136 0.6305 -1.3682 34578TIP3 OH260307 10.439 7.624 12.092 -0.0643 0.4947 0.0242 34578TIP3 H160308 10.453 7.601 12.000 1.6187 0.8125 0.1596 34578TIP3 H260309 10.455 7.542 12.139 0.6164 0.6747 0.1230 34579TIP3 OH260310 3.528 7.876 11.044 0.2535 -0.3663 0.3455 34579TIP3 H160311 3.545 7.960 11.002 -0.2898 -0.5361 -0.2173 34579TIP3 H260312 3.445 7.887 11.090 0.3789 -0.4756 0.6046 34580TIP3 OH260313 6.441 7.826 0.625 0.3684 -0.4773 -0.3571 34580TIP3 H160314 6.411 7.888 0.692 1.8600 0.0046 -0.0988 34580TIP3 H260315 6.431 7.873 0.543 3.6333 1.1075 0.0013 34581TIP3 OH260316 2.662 7.204 9.055 -0.6250 -0.5240 0.2005 34581TIP3 H160317 2.714 7.272 9.098 -1.5363 0.3156 -0.0046 34581TIP3 H260318 2.704 7.122 9.082 -0.6434 0.0109 1.9905 34582TIP3 OH260319 2.698 7.938 11.987 0.3785 0.3610 -0.5144 34582TIP3 H160320 2.754 7.861 11.991 -0.4880 -0.3593 -1.7944 34582TIP3 H260321 2.757 8.011 12.010 0.8733 -0.7757 2.1982 34583TIP3 OH260322 9.952 5.140 12.466 0.2055 0.0375 -0.1977 34583TIP3 H160323 9.955 5.222 12.515 1.5980 1.0367 -1.8223 34583TIP3 H260324 10.038 5.100 12.482 -0.7353 -1.5554 1.2103 34584TIP3 OH260325 3.911 8.527 0.267 0.6613 0.4127 -0.1437 34584TIP3 H160326 3.983 8.471 0.236 0.4550 -1.7706 2.8516 34584TIP3 H260327 3.943 8.563 0.350 -1.5741 -0.5667 1.2488 34585TIP3 OH260328 3.059 7.527 9.306 -0.2362 -0.0785 -0.2606 34585TIP3 H160329 3.016 7.603 9.267 -1.0786 -0.6819 -0.5384 34585TIP3 H260330 3.152 7.540 9.289 -0.4693 0.3609 -1.2398 34586TIP3 OH260331 5.075 1.465 1.294 0.2094 0.0773 0.2146 34586TIP3 H160332 5.022 1.433 1.221 -0.0952 1.9019 -0.4141 34586TIP3 H260333 5.096 1.555 1.270 -0.1547 0.8376 2.5232 34587TIP3 OH260334 2.936 6.700 11.091 -0.5996 -0.2086 0.2978 34587TIP3 H160335 2.925 6.648 11.011 -0.0193 -0.4698 0.3818 34587TIP3 H260336 3.026 6.681 11.119 -0.2219 1.1515 0.1075 34588TIP3 OH260337 10.639 3.189 10.264 -0.8956 0.0431 0.0835 34588TIP3 H160338 10.657 3.126 10.334 0.7491 0.4895 0.1196 34588TIP3 H260339 10.651 3.275 10.305 0.0375 0.3140 -0.7048 34589TIP3 OH260340 11.524 9.028 10.348 0.1165 -0.2167 0.0154 34589TIP3 H160341 11.503 8.962 10.414 0.8064 -0.5201 -0.0563 34589TIP3 H260342 11.520 8.980 10.265 -3.6514 0.7659 -0.5618 34590TIP3 OH260343 2.044 4.726 12.201 0.0739 0.1580 -0.0929 34590TIP3 H160344 1.981 4.771 12.257 -0.4652 -0.0849 -0.4981 34590TIP3 H260345 2.085 4.796 12.150 -1.9161 0.0999 -1.9034 34591TIP3 OH260346 5.090 1.663 3.228 0.0742 0.2021 0.6416 34591TIP3 H160347 5.184 1.649 3.217 0.0433 0.8176 -0.6325 34591TIP3 H260348 5.050 1.606 3.162 -0.2686 2.3428 -1.1080 34592TIP3 OH260349 5.824 0.495 10.106 -0.3567 0.2493 0.4031 34592TIP3 H160350 5.730 0.507 10.092 -0.4022 -1.0654 -0.6305 34592TIP3 H260351 5.862 0.504 10.018 0.3152 -0.5717 0.6025 34593TIP3 OH260352 11.773 0.369 2.122 0.0252 -0.4584 0.5078 34593TIP3 H160353 11.781 0.423 2.200 0.5801 -1.1611 0.9491 34593TIP3 H260354 11.762 0.431 2.050 1.9476 0.3125 0.8218 34594TIP3 OH260355 6.839 10.642 9.960 -0.0009 0.1434 -0.2393 34594TIP3 H160356 6.780 10.661 10.032 0.8527 2.1853 0.0054 34594TIP3 H260357 6.802 10.689 9.885 1.7688 2.3466 0.1704 34595TIP3 OH260358 2.071 1.859 11.019 0.0386 0.0290 0.0895 34595TIP3 H160359 1.988 1.836 11.059 -1.1033 -0.1421 -2.2592 34595TIP3 H260360 2.115 1.776 11.004 -0.4470 -0.0643 -0.8620 34596TIP3 OH260361 10.841 9.130 3.880 0.7202 0.6268 0.4769 34596TIP3 H160362 10.802 9.201 3.932 -0.5171 1.6210 -1.6645 34596TIP3 H260363 10.855 9.169 3.794 0.9304 -1.4731 -0.4905 34597TIP3 OH260364 3.977 3.232 2.959 0.5411 0.0069 0.5438 34597TIP3 H160365 3.953 3.147 2.997 0.1962 -0.0781 0.1407 34597TIP3 H260366 4.058 3.215 2.911 0.1198 -0.2577 -0.0983 34598TIP3 OH260367 10.094 1.468 9.214 -0.0291 0.3682 -0.1280 34598TIP3 H160368 10.001 1.446 9.221 -0.3335 1.7007 0.1631 34598TIP3 H260369 10.130 1.442 9.299 -0.1783 0.0928 -0.1441 34599TIP3 OH260370 7.770 9.758 9.146 0.0597 0.3263 0.1342 34599TIP3 H160371 7.799 9.813 9.219 -1.7039 -0.1297 1.2570 34599TIP3 H260372 7.816 9.675 9.158 0.1655 0.4273 0.4336 34600TIP3 OH260373 5.315 5.172 12.614 -0.3072 0.1690 -0.1703 34600TIP3 H160374 5.344 5.232 12.682 -1.2363 0.6729 -0.1982 34600TIP3 H260375 5.390 5.114 12.599 -0.7473 -1.2924 2.7261 34601TIP3 OH260376 5.470 8.814 0.263 -0.0839 -0.2807 0.5945 34601TIP3 H160377 5.414 8.838 0.188 0.4473 0.2012 0.3392 34601TIP3 H260378 5.542 8.877 0.259 0.9161 -1.3973 0.4262 34602TIP3 OH260379 7.305 1.007 7.779 -0.4961 0.2960 0.7029 34602TIP3 H160380 7.301 1.045 7.867 1.2032 -0.1702 1.0185 34602TIP3 H260381 7.379 1.052 7.738 -0.1593 -0.7495 0.1386 34603TIP3 OH260382 11.125 1.074 2.360 0.3760 0.4278 -0.0441 34603TIP3 H160383 11.034 1.046 2.372 0.8623 -1.8366 -1.2210 34603TIP3 H260384 11.133 1.152 2.415 -2.0858 0.3024 0.6036 34604TIP3 OH260385 0.131 4.723 11.504 0.2311 0.2264 -0.0666 34604TIP3 H160386 0.077 4.729 11.425 0.2220 0.6113 -0.0330 34604TIP3 H260387 0.086 4.779 11.568 -0.6728 -1.3617 0.7475 34605TIP3 OH260388 8.106 1.794 2.190 -0.0169 -0.4146 -0.1616 34605TIP3 H160389 8.165 1.732 2.234 1.2106 1.5680 1.1343 34605TIP3 H260390 8.133 1.793 2.099 0.2946 -1.4111 -0.0677 34606TIP3 OH260391 9.942 3.780 0.968 -0.0723 0.5726 0.1857 34606TIP3 H160392 9.937 3.870 1.001 -0.9713 -0.6566 3.8805 34606TIP3 H260393 10.035 3.757 0.974 0.4232 1.6308 -2.2575 34607TIP3 OH260394 9.337 1.543 11.965 -0.2076 0.6009 -0.1954 34607TIP3 H160395 9.409 1.602 11.987 -0.8526 3.0173 -3.6748 34607TIP3 H260396 9.371 1.489 11.894 -0.0364 -2.5862 2.1272 34608TIP3 OH260397 6.724 7.201 10.501 0.3014 -0.4908 -0.2845 34608TIP3 H160398 6.756 7.114 10.478 2.4007 0.2080 -0.1861 34608TIP3 H260399 6.797 7.242 10.548 0.3215 2.1773 -2.4412 34609TIP3 OH260400 4.023 6.631 9.565 -0.1535 -0.4668 -0.0353 34609TIP3 H160401 3.973 6.556 9.530 0.3437 -0.9569 0.3020 34609TIP3 H260402 3.957 6.685 9.608 -0.8484 0.3073 -1.9441 34610TIP3 OH260403 5.275 2.364 12.862 0.6646 0.2921 -0.0362 34610TIP3 H160404 5.284 2.274 12.894 1.6816 0.2345 -0.4581 34610TIP3 H260405 5.265 2.354 12.767 -1.7082 0.4980 0.1264 34611TIP3 OH260406 1.861 3.753 1.367 0.0395 -0.3077 0.1146 34611TIP3 H160407 1.905 3.774 1.449 0.1472 3.4938 -0.7380 34611TIP3 H260408 1.928 3.765 1.300 -1.4526 3.4887 -1.0065 34612TIP3 OH260409 5.895 11.579 2.080 -0.4800 0.3526 -0.2146 34612TIP3 H160410 5.862 11.558 2.167 1.1801 1.4510 0.7394 34612TIP3 H260411 5.990 11.568 2.087 -0.4781 -2.8313 -2.8741 34613TIP3 OH260412 3.892 11.414 1.321 0.3909 -0.7451 0.6805 34613TIP3 H160413 3.938 11.331 1.307 -0.4753 -1.3827 1.4668 34613TIP3 H260414 3.938 11.454 1.394 0.4935 -0.7788 0.6348 34614TIP3 OH260415 8.177 7.793 11.875 0.2289 -0.1752 0.1853 34614TIP3 H160416 8.203 7.848 11.801 0.3942 0.6188 0.8148 34614TIP3 H260417 8.185 7.851 11.952 0.8166 -1.2138 0.9202 34615TIP3 OH260418 7.284 1.680 1.647 0.0390 0.1730 -0.3627 34615TIP3 H160419 7.258 1.768 1.620 0.9422 0.3866 -0.5687 34615TIP3 H260420 7.339 1.648 1.575 1.5672 0.3120 0.6849 34616TIP3 OH260421 8.913 6.979 12.711 0.3171 -0.0115 0.0603 34616TIP3 H160422 8.932 6.892 12.745 0.6723 0.3248 0.7438 34616TIP3 H260423 8.943 7.039 12.779 0.4875 0.6638 -0.5840 34617TIP3 OH260424 2.646 10.989 9.387 0.0698 -0.0892 0.2111 34617TIP3 H160425 2.737 10.957 9.387 -0.0900 -0.5556 0.5589 34617TIP3 H260426 2.604 10.939 9.457 -0.4506 0.1443 0.0622 34618TIP3 OH260427 0.780 11.357 7.974 0.1775 0.2349 0.2551 34618TIP3 H160428 0.857 11.407 7.947 -0.5210 0.6601 -1.0469 34618TIP3 H260429 0.732 11.341 7.893 -1.2472 0.2339 1.0604 34619TIP3 OH260430 1.789 8.308 10.405 0.0490 0.5186 -0.0880 34619TIP3 H160431 1.861 8.247 10.389 -1.4219 -1.4828 0.4909 34619TIP3 H260432 1.775 8.305 10.500 -0.9986 0.5998 -0.2247 34620TIP3 OH260433 0.861 8.385 11.943 -0.4667 0.2556 -1.0142 34620TIP3 H160434 0.796 8.455 11.950 -1.4669 -0.4112 -2.8817 34620TIP3 H260435 0.812 8.310 11.910 0.4293 -1.5951 1.5232 34621TIP3 OH260436 11.746 4.688 12.689 -0.2341 0.2293 -0.2959 34621TIP3 H160437 11.701 4.606 12.666 -2.6470 1.6187 -0.8505 34621TIP3 H260438 11.709 4.712 12.774 1.1368 0.3273 0.2965 34622TIP3 OH260439 7.893 11.791 0.906 0.7412 0.2256 -0.3068 34622TIP3 H160440 7.799 11.805 0.913 0.4442 -1.2164 -1.0766 34622TIP3 H260441 7.929 11.878 0.890 -0.4775 0.7671 -0.1909 34623TIP3 OH260442 8.073 10.044 9.367 -0.0819 0.3586 -0.2942 34623TIP3 H160443 7.987 10.012 9.339 0.2495 -0.2806 -0.6111 34623TIP3 H260444 8.130 10.029 9.291 0.5527 -0.2381 0.2876 34624TIP3 OH260445 3.172 6.265 9.020 0.3454 -0.4773 -0.4098 34624TIP3 H160446 3.265 6.247 9.037 0.7914 1.2589 -0.8377 34624TIP3 H260447 3.130 6.180 9.028 1.3829 -0.8079 3.4315 34625TIP3 OH260448 2.156 7.702 2.424 0.8112 0.0552 0.3399 34625TIP3 H160449 2.165 7.759 2.501 1.9948 1.0213 -0.4792 34625TIP3 H260450 2.163 7.613 2.459 1.4760 0.4789 1.3349 34626TIP3 OH260451 10.863 6.986 1.745 0.5186 -0.3519 0.2443 34626TIP3 H160452 10.844 6.906 1.793 1.6581 -1.1316 -0.5634 34626TIP3 H260453 10.902 6.957 1.663 -0.2064 0.9940 -0.6157 34627TIP3 OH260454 10.848 7.859 0.618 0.1576 0.0458 -0.2475 34627TIP3 H160455 10.921 7.835 0.561 -0.5578 -0.0036 -1.1721 34627TIP3 H260456 10.784 7.789 0.606 -0.6576 0.8300 -0.5922 34628TIP3 OH260457 0.662 11.827 9.154 0.5826 0.4916 0.2310 34628TIP3 H160458 0.704 11.819 9.068 -0.2355 -0.1497 -0.1239 34628TIP3 H260459 0.638 11.737 9.177 -1.7102 0.9344 -0.1664 34629TIP3 OH260460 0.964 7.907 8.785 0.4824 0.6839 0.0249 34629TIP3 H160461 1.054 7.875 8.794 0.8365 1.2491 -1.3532 34629TIP3 H260462 0.938 7.882 8.697 -1.3936 -1.0768 0.9783 34630TIP3 OH260463 5.460 1.393 0.778 0.3116 -0.1917 0.0391 34630TIP3 H160464 5.376 1.357 0.748 1.3322 -0.1837 -3.2016 34630TIP3 H260465 5.470 1.359 0.867 -1.6946 -2.7477 -0.5813 34631TIP3 OH260466 11.532 4.397 2.950 -0.4389 0.0522 -0.2722 34631TIP3 H160467 11.490 4.340 2.885 1.2905 -0.5014 -0.9664 34631TIP3 H260468 11.560 4.337 3.019 2.5365 -0.2452 -1.6028 34632TIP3 OH260469 5.134 10.109 12.426 -0.1904 0.1829 -0.5890 34632TIP3 H160470 5.059 10.053 12.405 -1.6825 1.8792 -0.0143 34632TIP3 H260471 5.153 10.090 12.518 -0.6770 0.5849 -0.4023 34633TIP3 OH260472 4.430 6.847 2.698 0.2974 -0.1541 -0.5993 34633TIP3 H160473 4.348 6.842 2.649 0.2406 0.2865 -0.5526 34633TIP3 H260474 4.462 6.936 2.682 -0.9194 0.8591 2.0741 34634TIP3 OH260475 10.434 0.112 11.730 -0.2428 -0.1105 -0.4431 34634TIP3 H160476 10.466 0.031 11.769 -0.7440 -0.0518 0.1050 34634TIP3 H260477 10.452 0.180 11.796 0.4614 0.2776 -1.0277 34635TIP3 OH260478 10.613 11.099 10.898 0.5493 -0.2189 -0.6994 34635TIP3 H160479 10.642 11.189 10.917 0.2776 -0.1713 -0.5140 34635TIP3 H260480 10.521 11.108 10.874 0.9166 -0.2552 -2.2289 34636TIP3 OH260481 1.495 6.282 0.828 -0.1047 -0.1855 0.0209 34636TIP3 H160482 1.412 6.284 0.781 -0.1859 -0.7480 0.1325 34636TIP3 H260483 1.543 6.358 0.796 -0.9669 0.5837 0.5136 34637TIP3 OH260484 5.704 6.835 0.606 0.1271 0.0715 -0.4936 34637TIP3 H160485 5.748 6.821 0.522 -0.0115 0.8993 -0.7078 34637TIP3 H260486 5.611 6.824 0.586 0.2153 -2.4650 0.1106 34638TIP3 OH260487 4.194 3.228 3.510 0.3429 0.7242 -0.3835 34638TIP3 H160488 4.100 3.237 3.495 0.5891 2.0713 -1.2531 34638TIP3 H260489 4.228 3.196 3.427 0.6775 0.3501 -0.1040 34639TIP3 OH260490 6.006 7.008 2.915 -0.1349 -0.2252 0.2500 34639TIP3 H160491 6.019 7.101 2.931 2.3145 -0.4046 -0.3332 34639TIP3 H260492 5.913 7.001 2.891 -0.7832 1.7830 1.8994 34640TIP3 OH260493 5.700 5.064 0.809 0.3722 0.0716 -0.8368 34640TIP3 H160494 5.624 5.117 0.832 0.7134 0.7065 -1.1721 34640TIP3 H260495 5.743 5.111 0.739 0.7283 -0.6107 -1.0900 34641TIP3 OH260496 7.001 0.107 5.013 0.3519 0.4496 0.2031 34641TIP3 H160497 6.929 0.045 5.003 -1.0030 1.8704 0.7739 34641TIP3 H260498 7.019 0.139 4.925 1.3301 -1.0033 -0.1534 34642TIP3 OH260499 2.051 7.694 12.367 -0.0761 0.7385 -0.3748 34642TIP3 H160500 2.130 7.647 12.340 -0.2794 0.5979 -0.7345 34642TIP3 H260501 2.072 7.727 12.454 0.3705 0.6817 -0.4556 34643TIP3 OH260502 3.742 9.791 11.378 -0.1588 0.4594 -0.3097 34643TIP3 H160503 3.677 9.801 11.447 0.8126 -0.0189 0.7126 34643TIP3 H260504 3.817 9.750 11.422 0.5481 0.3069 -1.6135 34644TIP3 OH260505 10.476 9.312 11.537 0.3455 -0.0188 -0.4981 34644TIP3 H160506 10.447 9.221 11.526 1.6848 -0.4559 -0.5967 34644TIP3 H260507 10.409 9.352 11.593 -0.8825 -0.7259 -1.4101 34645TIP3 OH260508 3.727 5.781 11.866 0.2651 -0.5112 -0.0190 34645TIP3 H160509 3.675 5.817 11.794 0.5467 0.3601 0.1981 34645TIP3 H260510 3.810 5.757 11.825 0.2364 -0.5090 -0.0790 34646TIP3 OH260511 1.154 2.428 0.082 0.0284 0.0805 -0.3900 34646TIP3 H160512 1.155 2.398 -0.009 -2.5440 2.5543 -1.3726 34646TIP3 H260513 1.116 2.355 0.131 0.7704 -1.0019 -1.3781 34647TIP3 OH260514 1.360 3.434 4.586 0.8660 0.1192 -0.1924 34647TIP3 H160515 1.307 3.409 4.510 -0.1079 0.8956 0.2116 34647TIP3 H260516 1.338 3.370 4.653 0.4817 0.3953 -0.0501 34648TIP3 OH260517 4.282 11.272 12.313 0.0111 0.0256 0.1274 34648TIP3 H160518 4.372 11.238 12.323 0.2318 0.6515 0.3057 34648TIP3 H260519 4.293 11.366 12.297 -0.6123 0.0899 0.0507 34649TIP3 OH260520 9.053 0.241 8.493 -0.6899 -0.6740 0.3482 34649TIP3 H160521 9.066 0.333 8.470 -0.1584 -0.7108 0.4763 34649TIP3 H260522 8.995 0.207 8.426 1.7745 -1.0975 -1.7317 34650TIP3 OH260523 9.472 5.448 1.343 0.3120 -0.6157 -0.1185 34650TIP3 H160524 9.510 5.366 1.373 -1.6734 -1.6892 -0.3582 34650TIP3 H260525 9.378 5.431 1.339 -0.1246 1.5667 -0.5384 34651TIP3 OH260526 5.200 0.284 7.809 -0.2703 0.1426 0.3661 34651TIP3 H160527 5.217 0.190 7.814 0.4206 0.2681 0.4429 34651TIP3 H260528 5.286 0.325 7.822 -0.6648 0.8013 0.9697 34652TIP3 OH260529 8.329 10.947 0.018 -0.5552 -0.2310 -0.2111 34652TIP3 H160530 8.400 11.008 -0.003 -0.2762 -0.0537 1.1949 34652TIP3 H260531 8.355 10.907 0.101 -2.0054 -0.3096 0.2334 34653TIP3 OH260532 9.507 8.739 1.145 -0.1791 0.1817 -0.0640 34653TIP3 H160533 9.444 8.760 1.076 0.4854 0.7418 -0.5152 34653TIP3 H260534 9.567 8.814 1.146 0.0928 -0.0381 0.8081 34654TIP3 OH260535 10.009 6.677 2.537 0.2002 -0.1785 0.1489 34654TIP3 H160536 9.925 6.673 2.490 0.4918 0.5123 -0.4480 34654TIP3 H260537 9.991 6.734 2.612 0.7932 2.2821 -1.4643 34655TIP3 OH260538 8.026 7.213 1.409 0.2020 -0.2671 0.0194 34655TIP3 H160539 8.093 7.280 1.424 -0.4943 0.1823 1.3274 34655TIP3 H260540 8.002 7.183 1.497 -0.5868 -1.1486 -0.4740 34656TIP3 OH260541 5.993 8.045 0.938 -0.0155 -0.5990 0.3068 34656TIP3 H160542 6.016 8.138 0.935 -1.0863 -0.3224 0.4254 34656TIP3 H260543 6.045 8.010 1.011 0.9155 -0.2543 -0.1706 34657TIP3 OH260544 9.638 8.566 9.746 -0.0668 0.6610 -0.2500 34657TIP3 H160545 9.595 8.504 9.688 -0.4370 0.5600 0.1329 34657TIP3 H260546 9.628 8.651 9.702 -2.5960 1.0154 0.8498 34658TIP3 OH260547 7.210 4.278 10.626 -0.0741 0.4168 0.4496 34658TIP3 H160548 7.157 4.207 10.663 -0.6612 0.2269 -0.7224 34658TIP3 H260549 7.148 4.330 10.575 0.4330 1.5476 0.9374 34659TIP3 OH260550 5.108 9.056 12.463 -0.0894 -0.4461 0.4205 34659TIP3 H160551 5.195 9.082 12.431 -1.5853 1.3770 -2.6346 34659TIP3 H260552 5.125 8.979 12.517 3.5324 0.5731 1.0176 34660TIP3 OH260553 1.884 1.410 3.418 0.3711 0.2089 1.0685 34660TIP3 H160554 1.804 1.380 3.461 0.5280 -1.9016 -0.0175 34660TIP3 H260555 1.858 1.427 3.327 0.9164 0.6403 0.9868 34661TIP3 OH260556 10.703 4.983 2.596 -0.0114 -0.3870 -0.0562 34661TIP3 H160557 10.685 5.037 2.520 0.4773 1.0513 0.8179 34661TIP3 H260558 10.708 4.894 2.561 0.7109 0.2836 -1.7853 34662TIP3 OH260559 5.586 1.895 1.342 0.1598 -0.1988 0.1402 34662TIP3 H160560 5.663 1.896 1.287 0.6828 1.8577 0.8216 34662TIP3 H260561 5.583 1.982 1.381 -1.6948 -0.7018 1.2598 34663TIP3 OH260562 5.974 11.777 2.564 -0.3843 0.2223 -0.0485 34663TIP3 H160563 6.036 11.819 2.623 1.3164 -0.2677 -1.4118 34663TIP3 H260564 5.985 11.823 2.481 -1.6322 -0.0968 -0.4158 34664TIP3 OH260565 4.299 5.807 9.699 -0.9268 -0.5989 -0.2208 34664TIP3 H160566 4.307 5.724 9.745 -1.3076 -0.9345 -0.7444 34664TIP3 H260567 4.205 5.827 9.702 -0.8806 -0.3559 -0.3782 34665TIP3 OH260568 5.089 7.974 2.969 -0.9209 0.0884 0.5512 34665TIP3 H160569 5.115 8.013 2.885 -1.1777 -0.1032 0.3813 34665TIP3 H260570 5.033 7.901 2.945 2.5063 -2.8530 0.6175 34666TIP3 OH260571 0.097 11.868 3.089 -0.1058 -0.1247 0.1527 34666TIP3 H160572 0.059 11.782 3.069 -1.1690 0.2562 0.4883 34666TIP3 H260573 0.187 11.849 3.116 -0.4809 -1.1882 0.7079 34667TIP3 OH260574 8.665 2.498 8.964 0.2471 0.0454 0.4716 34667TIP3 H160575 8.719 2.570 8.996 -0.8944 1.0681 0.2083 34667TIP3 H260576 8.726 2.439 8.920 1.0816 1.3832 -0.2187 34668TIP3 OH260577 3.054 2.650 3.381 -0.6028 0.3309 0.0539 34668TIP3 H160578 3.092 2.652 3.469 -1.5294 0.1383 0.4637 34668TIP3 H260579 3.075 2.562 3.348 2.1685 1.2760 -1.0398 34669TIP3 OH260580 1.511 7.948 9.298 -0.2000 -0.1499 -0.0094 34669TIP3 H160581 1.462 7.977 9.376 -0.9373 2.2321 -1.2445 34669TIP3 H260582 1.586 8.006 9.294 0.7401 -1.3476 -0.1995 34670TIP3 OH260583 3.504 10.956 10.641 0.1804 0.4569 -0.0449 34670TIP3 H160584 3.549 10.950 10.725 1.0667 -2.0801 -0.6009 34670TIP3 H260585 3.428 10.899 10.649 0.3789 0.0308 -1.0154 34671TIP3 OH260586 1.037 7.915 4.845 0.0473 -0.0303 0.1815 34671TIP3 H160587 1.049 8.004 4.811 -0.9558 -0.0104 -0.1457 34671TIP3 H260588 0.942 7.901 4.843 0.0220 -0.4018 2.0556 34672TIP3 OH260589 9.407 7.706 2.115 0.1847 -0.1058 -0.1951 34672TIP3 H160590 9.409 7.797 2.147 -2.5841 0.5081 -1.4920 34672TIP3 H260591 9.499 7.684 2.103 0.9607 2.5240 0.1828 34673TIP3 OH260592 5.854 5.459 0.620 -0.2827 0.1577 -0.1649 34673TIP3 H160593 5.918 5.406 0.573 -1.1194 -0.3309 -0.7728 34673TIP3 H260594 5.785 5.398 0.645 -0.2479 0.5704 0.9905 34674TIP3 OH260595 3.907 7.687 11.665 -0.0347 0.3056 -0.0325 34674TIP3 H160596 3.819 7.695 11.700 0.6647 1.1073 1.6430 34674TIP3 H260597 3.964 7.712 11.737 1.5655 0.1149 -1.1761 34675TIP3 OH260598 9.293 3.644 12.516 -0.3547 -0.3676 -0.1665 34675TIP3 H160599 9.291 3.613 12.426 -2.1546 0.7130 -0.5413 34675TIP3 H260600 9.323 3.735 12.510 3.8207 -1.4598 0.8128 34676TIP3 OH260601 6.563 2.126 12.177 0.3868 0.5083 0.0882 34676TIP3 H160602 6.551 2.073 12.098 -2.0273 0.0045 0.7227 34676TIP3 H260603 6.612 2.069 12.236 -0.7982 -0.4309 0.1854 34677TIP3 OH260604 1.807 8.254 11.364 -0.5694 0.0924 0.0705 34677TIP3 H160605 1.838 8.173 11.403 -0.1982 -0.1738 -0.7489 34677TIP3 H260606 1.783 8.310 11.438 -0.6370 -0.6895 0.6415 34678TIP3 OH260607 6.374 11.057 3.133 0.7268 0.2791 -0.0283 34678TIP3 H160608 6.451 11.070 3.078 1.1989 -0.5266 0.4204 34678TIP3 H260609 6.392 10.975 3.180 -0.7145 -0.3079 -0.4449 34679TIP3 OH260610 1.758 5.644 12.236 0.0358 -0.7827 -0.4636 34679TIP3 H160611 1.677 5.662 12.282 0.5097 -0.1146 0.1344 34679TIP3 H260612 1.825 5.646 12.305 0.7836 0.3825 -1.1932 34680TIP3 OH260613 9.247 3.014 10.215 0.7207 0.3846 0.2166 34680TIP3 H160614 9.336 3.047 10.208 0.8534 0.2606 1.1617 34680TIP3 H260615 9.207 3.069 10.283 0.5745 -0.5947 0.9437 34681TIP3 OH260616 3.476 3.746 7.832 0.4685 -0.6012 -0.2162 34681TIP3 H160617 3.421 3.686 7.883 -1.3886 -1.0498 -2.5273 34681TIP3 H260618 3.429 3.829 7.835 0.8201 -0.3928 -0.4609 34682TIP3 OH260619 7.060 5.391 12.778 -0.4818 0.2574 -0.3594 34682TIP3 H160620 7.067 5.312 12.832 2.7833 -1.8467 -3.3643 34682TIP3 H260621 7.000 5.367 12.707 1.1484 0.0504 -1.7356 34683TIP3 OH260622 7.868 7.005 2.740 -0.2063 0.3874 -0.3418 34683TIP3 H160623 7.825 6.948 2.676 -3.1335 1.0822 0.8185 34683TIP3 H260624 7.901 6.944 2.806 -1.8823 -0.1309 0.0821 34684TIP3 OH260625 11.849 2.474 0.204 0.1850 -0.2540 0.0597 34684TIP3 H160626 11.890 2.538 0.146 0.0876 -0.5537 -0.3467 34684TIP3 H260627 11.756 2.494 0.199 0.2736 0.5615 1.1443 34685TIP3 OH260628 3.190 6.700 11.217 0.4803 -0.1050 0.0376 34685TIP3 H160629 3.279 6.719 11.187 -0.3632 1.5325 -1.5741 34685TIP3 H260630 3.159 6.783 11.254 0.3142 -1.2114 2.6242 34686TIP3 OH260631 6.038 10.902 11.291 0.6905 0.1902 -0.0271 34686TIP3 H160632 6.108 10.839 11.276 -0.4465 -0.5157 -3.3578 34686TIP3 H260633 6.054 10.972 11.228 -2.6725 -1.1580 -2.7370 34687TIP3 OH260634 6.688 8.945 2.447 0.3493 -0.3175 0.3784 34687TIP3 H160635 6.748 8.993 2.505 0.1182 0.2358 0.1677 34687TIP3 H260636 6.735 8.865 2.426 0.9007 -0.0218 0.4481 34688TIP3 OH260637 3.112 7.393 2.235 0.6072 -0.1862 0.7444 34688TIP3 H160638 3.192 7.443 2.254 0.2984 -0.1091 1.9405 34688TIP3 H260639 3.133 7.304 2.262 0.7279 -0.4585 -0.2056 34689TIP3 OH260640 7.057 0.331 8.086 0.1800 0.2756 -0.0477 34689TIP3 H160641 6.988 0.265 8.089 1.3859 -1.0195 0.6785 34689TIP3 H260642 7.133 0.287 8.126 0.3759 2.9105 2.8294 34690TIP3 OH260643 11.648 8.220 2.515 -0.2100 -0.4826 -0.0825 34690TIP3 H160644 11.684 8.134 2.490 -1.2321 -0.8797 -0.2317 34690TIP3 H260645 11.672 8.230 2.607 -1.1621 -1.5025 0.2928 34691TIP3 OH260646 11.823 6.893 0.982 -0.3999 0.1158 0.6946 34691TIP3 H160647 11.824 6.920 0.890 0.4209 1.7607 1.1393 34691TIP3 H260648 11.864 6.807 0.983 2.4521 1.3604 -0.1724 34692TIP3 OH260649 6.674 11.188 10.817 -0.1676 -0.3619 0.1576 34692TIP3 H160650 6.634 11.262 10.862 -0.0426 -1.8138 2.8826 34692TIP3 H260651 6.715 11.226 10.739 -2.1965 1.9905 0.0984 34693TIP3 OH260652 3.856 4.936 -0.000 0.3566 -0.2131 -0.1300 34693TIP3 H160653 3.918 4.865 0.012 -2.8012 -2.7811 2.6721 34693TIP3 H260654 3.862 4.987 0.081 -0.9103 -0.3144 0.0407 34694TIP3 OH260655 4.113 4.815 -0.014 0.4882 0.0475 0.7852 34694TIP3 H160656 4.109 4.757 0.062 2.0530 -1.2251 -0.0296 34694TIP3 H260657 4.156 4.894 0.018 -1.1953 0.5994 1.7934 34695TIP3 OH260658 10.350 4.744 -0.019 0.6487 -0.7220 0.1981 34695TIP3 H160659 10.260 4.715 -0.004 0.2638 -0.9490 -2.1193 34695TIP3 H260660 10.361 4.819 0.040 -1.6909 0.4058 -0.6607 34696TIP3 OH260661 0.593 6.620 2.500 0.2092 -0.2677 -0.8622 34696TIP3 H160662 0.689 6.621 2.502 0.2211 -1.0610 -0.5137 34696TIP3 H260663 0.569 6.695 2.446 1.0282 -0.0704 -0.9654 34697TIP3 OH260664 4.142 1.175 11.351 0.0763 0.1071 -0.7277 34697TIP3 H160665 4.103 1.091 11.376 0.5965 -0.7196 -2.5787 34697TIP3 H260666 4.228 1.153 11.316 0.3203 1.4517 -1.0323 34698TIP3 OH260667 3.770 11.579 10.863 -0.5078 -0.1519 -0.2121 34698TIP3 H160668 3.812 11.618 10.940 1.6573 -0.6639 -1.0557 34698TIP3 H260669 3.685 11.623 10.857 -0.1922 0.8279 1.7030 34699TIP3 OH260670 1.363 3.333 0.950 0.3495 0.2835 0.0086 34699TIP3 H160671 1.347 3.363 1.040 0.6617 -0.3459 0.2800 34699TIP3 H260672 1.328 3.244 0.948 1.3244 -0.1072 -0.1800 34700TIP3 OH260673 0.944 4.585 11.090 -0.0750 -0.0147 0.7794 34700TIP3 H160674 0.932 4.680 11.079 0.1277 0.0289 0.9356 34700TIP3 H260675 0.861 4.547 11.061 0.1235 0.1599 -0.0525 34701TIP3 OH260676 8.671 0.339 4.402 0.0992 -0.1175 -0.1926 34701TIP3 H160677 8.747 0.397 4.399 0.8309 -1.0016 0.2540 34701TIP3 H260678 8.644 0.329 4.311 -0.1434 1.0386 -0.2557 34702TIP3 OH260679 2.321 2.396 0.689 -0.5077 0.4287 -0.3673 34702TIP3 H160680 2.373 2.466 0.650 -0.7024 1.7673 1.6296 34702TIP3 H260681 2.234 2.435 0.703 -0.5753 -0.1412 0.9195 34703TIP3 OH260682 7.384 10.371 9.042 0.6948 0.3951 0.3749 34703TIP3 H160683 7.418 10.409 8.961 -0.7913 -0.1024 -0.5026 34703TIP3 H260684 7.305 10.422 9.061 1.0232 0.5060 1.5282 34704TIP3 OH260685 4.277 9.103 4.020 0.6855 -0.1623 -0.4727 34704TIP3 H160686 4.202 9.138 4.069 1.5031 0.1265 0.6038 34704TIP3 H260687 4.240 9.079 3.935 -0.4463 0.8037 -0.2808 34705TIP3 OH260688 3.399 1.246 12.851 0.0194 -0.2145 0.3425 34705TIP3 H160689 3.427 1.249 12.942 0.1922 0.7214 0.2614 34705TIP3 H260690 3.401 1.153 12.828 0.0028 -0.4504 1.2812 34706TIP3 OH260691 0.421 9.100 9.313 0.2856 0.1347 0.1170 34706TIP3 H160692 0.448 9.020 9.358 -0.1205 -0.3010 -0.4007 34706TIP3 H260693 0.503 9.148 9.300 0.8514 -1.1270 -1.3548 34707TIP3 OH260694 1.690 9.775 11.923 -0.0180 0.2315 0.2812 34707TIP3 H160695 1.605 9.744 11.891 0.3227 -1.0552 0.5695 34707TIP3 H260696 1.708 9.721 12.000 1.9278 -0.8420 -0.8582 34708TIP3 OH260697 4.759 6.373 4.671 -0.7401 -0.5804 -0.3593 34708TIP3 H160698 4.830 6.343 4.728 -1.7041 -2.0076 0.1490 34708TIP3 H260699 4.734 6.296 4.620 -1.1198 0.2130 -1.4144 34709TIP3 OH260700 10.399 0.632 9.963 0.0754 0.9437 -0.2483 34709TIP3 H160701 10.465 0.570 9.996 -1.9086 -1.4925 -0.5240 34709TIP3 H260702 10.395 0.614 9.869 -1.2955 0.6533 -0.1573 34710TIP3 OH260703 1.863 8.845 10.146 -0.1722 0.0432 -0.3244 34710TIP3 H160704 1.948 8.852 10.189 -0.9334 1.7491 1.0815 34710TIP3 H260705 1.852 8.752 10.128 2.1700 -0.1565 -0.9983 34711TIP3 OH260706 2.147 0.605 12.454 -0.4327 0.0354 -0.8146 34711TIP3 H160707 2.082 0.675 12.451 -0.6682 -0.0102 1.3968 34711TIP3 H260708 2.099 0.526 12.429 -1.1190 0.1082 0.2000 34712TIP3 OH260709 7.380 3.328 11.800 0.3181 -0.1014 0.1888 34712TIP3 H160710 7.346 3.405 11.846 1.9065 0.5423 0.3240 34712TIP3 H260711 7.357 3.254 11.856 -1.1735 0.2554 0.0885 34713TIP3 OH260712 6.642 11.183 8.824 0.4787 -0.1772 -0.2529 34713TIP3 H160713 6.689 11.120 8.770 0.2345 -1.0945 0.5624 34713TIP3 H260714 6.584 11.129 8.878 -1.6572 0.9207 -1.3238 34714TIP3 OH260715 5.920 1.585 11.112 -0.4179 0.1841 -0.2757 34714TIP3 H160716 5.988 1.518 11.117 -1.2071 -0.6285 -0.1912 34714TIP3 H260717 5.885 1.590 11.200 -0.0486 1.0594 -0.1703 34715TIP3 OH260718 11.798 6.587 10.457 0.0416 -0.1918 -0.0994 34715TIP3 H160719 11.814 6.682 10.454 -3.2834 0.4764 -0.9697 34715TIP3 H260720 11.769 6.570 10.546 1.0421 -0.5029 0.1773 34716TIP3 OH260721 10.834 4.923 3.324 0.2028 0.4648 -0.2337 34716TIP3 H160722 10.918 4.878 3.330 0.2616 0.7354 1.9084 34716TIP3 H260723 10.827 4.951 3.233 1.1979 -1.8749 -1.0961 34717TIP3 OH260724 6.446 4.033 10.989 -0.8055 -0.1276 -0.5935 34717TIP3 H160725 6.465 4.114 10.942 0.7906 -0.6874 -1.0055 34717TIP3 H260726 6.492 3.965 10.938 -2.0885 -1.2873 -0.2594 34718TIP3 OH260727 4.974 5.794 1.113 0.1916 0.6622 0.8733 34718TIP3 H160728 5.012 5.747 1.039 -0.0742 1.2701 0.3390 34718TIP3 H260729 4.938 5.874 1.075 0.2603 1.1010 1.6976 34719TIP3 OH260730 2.263 8.747 1.309 0.5050 -0.2277 -0.6030 34719TIP3 H160731 2.187 8.769 1.256 -1.9583 -3.0171 1.4338 34719TIP3 H260732 2.293 8.663 1.276 -1.5984 -2.4487 2.5988 34720TIP3 OH260733 5.606 2.728 3.305 0.4503 -0.0868 -0.0909 34720TIP3 H160734 5.617 2.637 3.277 -0.2320 -0.4427 0.7390 34720TIP3 H260735 5.515 2.732 3.335 0.2873 1.0333 -0.6927 34721TIP3 OH260736 6.202 8.132 9.763 -0.3527 0.4155 0.7513 34721TIP3 H160737 6.112 8.145 9.795 -0.4977 0.0879 0.4847 34721TIP3 H260738 6.249 8.098 9.839 -0.5948 0.0477 0.7455 34722TIP3 OH260739 3.511 8.648 11.631 -0.1545 -0.2236 0.2292 34722TIP3 H160740 3.503 8.553 11.619 -0.7193 -0.2299 0.5866 34722TIP3 H260741 3.421 8.679 11.637 0.0320 0.2164 0.9725 34723TIP3 OH260742 9.671 6.041 1.776 0.4365 -0.0351 -0.4436 34723TIP3 H160743 9.757 6.034 1.736 -0.1580 -0.5217 -1.7003 34723TIP3 H260744 9.631 5.955 1.763 0.0970 -0.1062 0.9491 34724TIP3 OH260745 10.873 5.764 10.479 -0.4462 0.2383 0.6334 34724TIP3 H160746 10.778 5.763 10.467 -0.2767 0.2667 -0.9673 34724TIP3 H260747 10.895 5.677 10.512 -0.8896 -0.2361 -0.3050 34725TIP3 OH260748 0.654 7.994 3.034 -0.5163 0.4727 -0.0777 34725TIP3 H160749 0.651 7.997 3.130 0.9170 -0.4845 0.0415 34725TIP3 H260750 0.573 8.036 3.006 -1.3116 0.1428 1.5641 34726TIP3 OH260751 6.703 1.876 9.957 -0.1951 -0.7544 0.4599 34726TIP3 H160752 6.636 1.944 9.948 1.1055 0.5485 0.1204 34726TIP3 H260753 6.681 1.811 9.891 -1.0777 -0.3156 0.3125 34727TIP3 OH260754 7.154 8.548 2.808 0.1151 0.1984 -0.7498 34727TIP3 H160755 7.121 8.461 2.830 -0.1734 0.3176 -0.7055 34727TIP3 H260756 7.104 8.607 2.865 0.0410 0.4255 -1.0522 34728TIP3 OH260757 8.708 6.635 12.704 -0.0290 -0.0091 -0.3901 34728TIP3 H160758 8.761 6.616 12.782 0.1881 0.1526 -0.4958 34728TIP3 H260759 8.706 6.552 12.656 0.8678 0.2089 -0.8206 34729TIP3 OH260760 3.528 10.067 1.244 -0.2800 -0.9253 -0.0988 34729TIP3 H160761 3.563 10.040 1.159 1.2608 0.2530 0.0922 34729TIP3 H260762 3.501 10.158 1.230 1.3147 -0.2454 0.9770 34730TIP3 OH260763 7.835 3.190 3.221 0.2485 0.4583 0.5383 34730TIP3 H160764 7.756 3.233 3.187 0.0512 0.8871 1.4833 34730TIP3 H260765 7.802 3.119 3.275 0.5526 -0.1656 -0.0879 34731TIP3 OH260766 9.120 8.939 8.850 -0.0498 0.7018 -0.2990 34731TIP3 H160767 9.196 8.955 8.906 1.9400 1.4676 -3.0001 34731TIP3 H260768 9.101 9.024 8.811 -1.0482 0.1076 -1.1580 34732TIP3 OH260769 0.843 2.530 9.766 -0.0022 -0.1244 -0.1728 34732TIP3 H160770 0.894 2.492 9.838 -0.2825 1.0254 0.6629 34732TIP3 H260771 0.804 2.609 9.804 -0.1754 0.4967 -1.6005 34733TIP3 OH260772 0.361 5.114 12.744 0.4998 0.4157 0.3145 34733TIP3 H160773 0.281 5.071 12.773 1.1800 0.4219 2.3552 34733TIP3 H260774 0.369 5.090 12.651 -1.8775 0.5060 0.0364 34734TIP3 OH260775 10.662 8.908 0.155 -0.2692 -0.3590 0.9198 34734TIP3 H160776 10.627 8.872 0.074 -0.8894 2.5072 -0.2095 34734TIP3 H260777 10.744 8.860 0.169 -0.1781 -0.9819 -1.3422 34735TIP3 OH260778 10.346 6.317 4.230 0.5022 -0.2260 -0.2014 34735TIP3 H160779 10.400 6.305 4.308 -1.3135 0.2964 1.2267 34735TIP3 H260780 10.282 6.246 4.234 1.2548 -1.0668 -2.0602 34736TIP3 OH260781 7.698 3.821 11.691 -1.0023 0.3539 -0.0993 34736TIP3 H160782 7.682 3.910 11.722 -0.0676 0.2153 0.8174 34736TIP3 H260783 7.743 3.832 11.607 1.5459 0.8214 1.2268 34737TIP3 OH260784 2.806 2.778 0.284 0.5516 0.0574 -0.5507 34737TIP3 H160785 2.882 2.804 0.232 1.0526 -1.1574 -0.4591 34737TIP3 H260786 2.830 2.803 0.374 0.3904 0.6202 -0.6564 34738TIP3 OH260787 8.312 2.829 11.614 -0.1197 -0.4574 -0.3962 34738TIP3 H160788 8.307 2.734 11.622 -0.0869 -0.3953 0.3916 34738TIP3 H260789 8.293 2.846 11.522 0.7848 -1.2866 -0.7519 34739TIP3 OH260790 5.749 1.268 10.133 0.2693 -0.1452 -0.0807 34739TIP3 H160791 5.703 1.308 10.059 1.9686 -1.3442 -1.8857 34739TIP3 H260792 5.764 1.340 10.193 1.3629 1.5677 -2.2460 34740TIP3 OH260793 6.028 10.491 10.727 0.4376 0.3913 -0.4863 34740TIP3 H160794 6.025 10.488 10.823 -0.4073 -0.9404 -0.5346 34740TIP3 H260795 5.953 10.440 10.699 2.4021 -1.9574 -1.8624 34741TIP3 OH260796 7.879 0.768 2.396 0.0967 -0.0755 0.2164 34741TIP3 H160797 7.953 0.822 2.369 -1.5760 2.1165 -0.3745 34741TIP3 H260798 7.866 0.789 2.488 -0.1394 0.0126 0.1643 34742TIP3 OH260799 5.342 3.641 8.481 0.3820 0.0632 -0.2749 34742TIP3 H160800 5.396 3.626 8.559 0.3529 1.7363 0.1144 34742TIP3 H260801 5.256 3.605 8.504 0.1811 1.1351 0.7700 34743TIP3 OH260802 7.995 1.205 0.604 -0.0607 0.0019 -0.5009 34743TIP3 H160803 8.040 1.239 0.527 1.3078 -1.5546 -0.4351 34743TIP3 H260804 7.961 1.120 0.576 -1.8901 0.5777 -0.1496 34744TIP3 OH260805 4.564 0.719 11.274 0.3023 0.1367 0.4274 34744TIP3 H160806 4.535 0.761 11.355 0.5916 0.6049 0.2911 34744TIP3 H260807 4.653 0.691 11.291 -0.0442 -0.8502 0.6734 34745TIP3 OH260808 1.708 9.918 9.993 -0.3755 -0.1017 -0.5222 34745TIP3 H160809 1.656 9.964 9.926 -0.1934 -0.2828 -0.7896 34745TIP3 H260810 1.701 9.973 10.071 -0.0366 0.4538 -0.8802 34746TIP3 OH260811 7.476 0.520 4.569 0.3026 0.2715 0.4236 34746TIP3 H160812 7.509 0.506 4.658 -0.7266 -0.4318 0.7194 34746TIP3 H260813 7.472 0.432 4.531 -0.1114 0.4653 0.0026 34747TIP3 OH260814 10.825 1.723 11.134 -0.2297 -0.2571 -0.1248 34747TIP3 H160815 10.842 1.663 11.063 -2.1808 -0.9293 -0.0918 34747TIP3 H260816 10.859 1.807 11.104 -1.7167 -0.3387 -2.2372 34748TIP3 OH260817 1.608 3.155 11.524 0.3023 0.3884 0.2276 34748TIP3 H160818 1.551 3.087 11.559 -0.3698 -0.3562 -2.1477 34748TIP3 H260819 1.692 3.112 11.512 0.2898 0.3896 0.1322 34749TIP3 OH260820 10.909 10.526 0.657 -0.5971 -0.3983 -0.1096 34749TIP3 H160821 10.880 10.612 0.627 -1.1058 -0.1070 1.1528 34749TIP3 H260822 10.997 10.540 0.690 -0.0461 -0.7154 -1.3719 34750TIP3 OH260823 1.234 7.009 11.688 0.2278 -0.1875 -0.3917 34750TIP3 H160824 1.301 7.006 11.755 -0.0528 1.3927 -0.0009 34750TIP3 H260825 1.235 6.922 11.648 0.5827 -1.0669 1.4614 34751TIP3 OH260826 0.095 4.779 2.030 0.3670 -0.1349 -0.2547 34751TIP3 H160827 0.095 4.846 2.099 0.1226 -0.0042 -0.3829 34751TIP3 H260828 0.017 4.727 2.046 -0.7524 1.0751 -1.5824 34752TIP3 OH260829 7.302 11.408 0.673 0.1153 -0.0249 0.0612 34752TIP3 H160830 7.273 11.467 0.742 -0.4545 1.5537 -1.4320 34752TIP3 H260831 7.319 11.466 0.598 2.8483 -1.3800 -0.5009 34753TIP3 OH260832 10.789 3.654 12.393 -0.0119 0.3955 -0.8697 34753TIP3 H160833 10.836 3.735 12.372 1.0265 0.3742 1.1441 34753TIP3 H260834 10.853 3.584 12.378 0.5472 0.3281 1.4395 34754TIP3 OH260835 7.619 1.838 11.598 -0.2670 -0.1602 -0.8248 34754TIP3 H160836 7.547 1.782 11.626 -0.0757 0.8718 1.9632 34754TIP3 H260837 7.638 1.809 11.508 -0.8933 -3.7498 0.0654 34755TIP3 OH260838 6.170 5.697 3.975 -0.3239 -0.2988 -0.2867 34755TIP3 H160839 6.129 5.651 4.049 -0.9885 -1.2724 -1.2365 34755TIP3 H260840 6.211 5.774 4.015 -0.8242 -0.7046 1.0724 34756TIP3 OH260841 7.346 6.952 0.240 0.1456 0.0974 0.2840 34756TIP3 H160842 7.433 6.992 0.244 0.7432 -1.2120 0.9725 34756TIP3 H260843 7.344 6.907 0.156 0.8839 -1.4355 1.0445 34757TIP3 OH260844 6.291 10.463 10.119 -0.6713 -0.2118 -0.1285 34757TIP3 H160845 6.245 10.518 10.055 1.1021 -0.0408 -1.3449 34757TIP3 H260846 6.331 10.394 10.067 -1.4734 -1.7217 1.1856 34758TIP3 OH260847 0.722 2.835 10.781 0.0595 -0.1002 -0.1834 34758TIP3 H160848 0.776 2.905 10.746 -1.3989 1.1398 -0.0402 34758TIP3 H260849 0.633 2.859 10.757 -0.5013 -1.8944 -0.0898 34759TIP3 OH260850 9.803 0.551 1.132 -0.1679 0.1213 -0.0651 34759TIP3 H160851 9.894 0.521 1.138 0.0820 1.0240 1.2307 34759TIP3 H260852 9.755 0.477 1.095 0.7896 -1.0664 0.9629 34760TIP3 OH260853 0.732 4.304 1.151 -0.6224 -0.4753 0.1639 34760TIP3 H160854 0.820 4.342 1.157 -1.5155 1.7132 0.4099 34760TIP3 H260855 0.708 4.315 1.059 -1.5822 1.3491 0.5844 34761TIP3 OH260856 3.229 11.763 11.270 -0.4871 0.3350 0.1661 34761TIP3 H160857 3.209 11.840 11.217 0.7487 -0.5006 -1.6014 34761TIP3 H260858 3.236 11.797 11.359 -1.4994 1.9866 -0.3430 34762TIP3 OH260859 3.780 1.450 10.779 0.3283 0.0917 -0.0526 34762TIP3 H160860 3.701 1.504 10.782 1.2392 1.4989 2.6222 34762TIP3 H260861 3.766 1.382 10.845 0.4264 -1.1502 -1.2608 34763TIP3 OH260862 9.078 10.694 1.447 -0.5194 -0.2088 -0.1621 34763TIP3 H160863 9.123 10.779 1.446 -2.6600 0.9917 -0.3972 34763TIP3 H260864 9.108 10.652 1.527 2.0738 -0.1349 -1.0008 34764TIP3 OH260865 5.758 1.653 0.224 -0.3365 -0.0221 0.1208 34764TIP3 H160866 5.745 1.639 0.130 -3.3557 -0.2905 0.4686 34764TIP3 H260867 5.848 1.626 0.241 -0.1735 -1.3299 -2.4342 34765TIP3 OH260868 3.197 10.344 10.412 0.1189 -0.4004 0.6897 34765TIP3 H160869 3.183 10.250 10.414 1.5475 -0.6895 -1.0349 34765TIP3 H260870 3.290 10.355 10.392 -0.3619 1.3408 -0.9232 34766TIP3 OH260871 6.038 7.334 3.169 -0.2177 0.5883 -0.6475 34766TIP3 H160872 5.983 7.349 3.245 0.5909 -2.1683 0.6066 34766TIP3 H260873 5.976 7.322 3.097 -1.0338 1.9456 -0.2070 34767TIP3 OH260874 9.042 6.053 9.204 0.7828 -0.0938 -0.1231 34767TIP3 H160875 9.113 6.084 9.259 0.7386 -0.9130 0.4216 34767TIP3 H260876 8.987 6.001 9.263 -1.7461 2.5940 0.1360 34768TIP3 OH260877 11.388 6.653 2.410 -0.0818 -0.3118 0.0681 34768TIP3 H160878 11.476 6.656 2.372 -0.1104 0.9938 0.0657 34768TIP3 H260879 11.350 6.739 2.389 -0.6016 -0.0838 1.8235 34769TIP3 OH260880 0.889 10.817 5.090 -0.5016 -0.4130 -0.6848 34769TIP3 H160881 0.960 10.779 5.038 -0.7170 0.6757 -1.8016 34769TIP3 H260882 0.909 10.910 5.093 -0.9537 -0.3380 0.4892 34770TIP3 OH260883 0.543 7.222 4.744 0.4470 -0.6080 -0.0098 34770TIP3 H160884 0.510 7.242 4.656 -1.9266 1.2777 1.1935 34770TIP3 H260885 0.491 7.146 4.772 2.1335 -2.0722 -0.6432 34771TIP3 OH260886 6.696 3.670 10.011 1.0224 -0.1307 0.2517 34771TIP3 H160887 6.752 3.673 10.089 0.6288 -0.4440 0.5539 34771TIP3 H260888 6.620 3.618 10.038 -0.5752 2.2591 0.5806 34772TIP3 OH260889 6.771 8.604 4.037 0.2041 -0.3048 0.1578 34772TIP3 H160890 6.737 8.570 3.955 -0.4758 -1.1877 0.7851 34772TIP3 H260891 6.698 8.597 4.099 0.3711 1.3417 0.5868 34773TIP3 OH260892 6.516 5.767 9.296 0.2102 0.2611 1.0052 34773TIP3 H160893 6.426 5.734 9.297 -0.5939 2.3513 1.0374 34773TIP3 H260894 6.514 5.842 9.236 2.4432 -0.9196 -0.7148 34774TIP3 OH260895 1.096 8.964 0.918 -0.1295 -0.2048 -0.6624 34774TIP3 H160896 1.017 8.940 0.967 1.9852 0.0417 3.3819 34774TIP3 H260897 1.150 8.885 0.921 0.6040 0.2600 -1.4248 34775TIP3 OH260898 7.522 9.616 11.483 -0.8322 -0.6586 -0.2676 34775TIP3 H160899 7.516 9.558 11.407 0.4830 -1.3946 0.1447 34775TIP3 H260900 7.530 9.703 11.446 -0.0217 -1.0272 -1.0158 34776TIP3 OH260901 11.042 5.867 9.343 0.6395 0.2827 0.3043 34776TIP3 H160902 11.104 5.910 9.284 0.0263 -0.3588 -0.8418 34776TIP3 H260903 11.029 5.930 9.414 2.4311 0.5172 0.4814 34777TIP3 OH260904 5.829 9.130 3.855 -0.4606 -0.3237 -0.3361 34777TIP3 H160905 5.855 9.206 3.908 -0.0942 -0.5999 -0.1076 34777TIP3 H260906 5.783 9.072 3.917 0.9050 -1.1402 -0.0296 34778TIP3 OH260907 1.828 7.304 0.125 -0.3501 -0.1871 0.3013 34778TIP3 H160908 1.756 7.269 0.072 0.8713 -1.8122 -0.3796 34778TIP3 H260909 1.812 7.398 0.127 -1.9417 -0.3928 -0.6697 34779TIP3 OH260910 10.609 1.169 1.863 -0.7981 0.0266 0.2860 34779TIP3 H160911 10.653 1.253 1.872 1.0754 -1.1013 2.9201 34779TIP3 H260912 10.609 1.152 1.769 3.6493 0.6277 -0.0429 34780TIP3 OH260913 2.593 8.623 0.466 -0.6857 -0.3241 0.1800 34780TIP3 H160914 2.656 8.676 0.515 0.8974 -0.7222 -1.3346 34780TIP3 H260915 2.619 8.632 0.375 -4.0407 1.0541 -0.7818 34781TIP3 OH260916 1.148 1.588 8.167 0.0553 -0.1913 -0.3444 34781TIP3 H160917 1.073 1.647 8.159 -0.3390 -0.3552 1.6767 34781TIP3 H260918 1.210 1.635 8.223 0.5257 -0.9554 -0.2125 34782TIP3 OH260919 0.002 10.882 9.128 0.2226 -0.2667 0.2463 34782TIP3 H160920 0.006 10.813 9.195 -2.6570 -0.7505 0.0411 34782TIP3 H260921 0.064 10.853 9.061 0.8754 -1.3768 1.2742 34783TIP3 OH260922 2.037 9.201 1.823 -0.1379 -0.0299 0.2756 34783TIP3 H160923 2.072 9.255 1.893 -1.1043 -0.9781 1.5457 34783TIP3 H260924 2.113 9.169 1.775 0.5384 0.5682 0.9417 34784TIP3 OH260925 4.910 2.428 2.442 0.0341 0.0268 0.7365 34784TIP3 H160926 4.969 2.353 2.440 2.2634 1.6417 -1.6971 34784TIP3 H260927 4.837 2.403 2.386 -0.6123 -1.2354 2.0891 34785TIP3 OH260928 6.034 8.850 4.461 -0.1688 -0.4421 0.1756 34785TIP3 H160929 6.034 8.843 4.366 0.3205 -0.4877 0.1748 34785TIP3 H260930 6.000 8.938 4.479 0.8761 0.0275 -0.0881 34786TIP3 OH260931 7.767 11.293 0.198 0.2175 -0.5259 0.2211 34786TIP3 H160932 7.759 11.299 0.293 -2.3455 1.3122 -0.0158 34786TIP3 H260933 7.678 11.283 0.166 1.1899 -4.7694 -1.9188 34787TIP3 OH260934 7.863 6.658 0.307 -0.0425 -0.0284 0.4730 34787TIP3 H160935 7.906 6.665 0.222 0.3635 -0.1047 0.6701 34787TIP3 H260936 7.799 6.587 0.296 1.1114 -1.1352 0.6803 34788TIP3 OH260937 11.774 2.917 8.871 -0.2246 -0.6545 0.5210 34788TIP3 H160938 11.770 3.003 8.914 2.2524 -0.8159 1.2345 34788TIP3 H260939 11.766 2.937 8.777 -1.3167 0.1561 0.7660 34789TIP3 OH260940 8.247 11.208 11.136 0.1621 0.0275 -0.3646 34789TIP3 H160941 8.164 11.169 11.162 0.6077 -0.6755 0.0376 34789TIP3 H260942 8.285 11.241 11.217 -0.0941 1.1062 -0.6644 34790TIP3 OH260943 11.872 2.590 9.747 0.2370 -0.1291 -0.0276 34790TIP3 H160944 11.861 2.664 9.687 -1.7461 0.2702 0.7221 34790TIP3 H260945 11.878 2.514 9.691 -3.1801 0.0353 -0.8806 34791TIP3 OH260946 0.587 2.712 11.705 0.1525 0.0949 -0.5330 34791TIP3 H160947 0.641 2.775 11.658 0.9863 0.1114 0.4260 34791TIP3 H260948 0.585 2.744 11.795 1.5327 -1.8291 0.2389 34792TIP3 OH260949 4.353 8.310 10.750 0.1350 0.0104 -0.3289 34792TIP3 H160950 4.412 8.382 10.772 -0.4840 1.1056 -2.0617 34792TIP3 H260951 4.406 8.231 10.761 1.0176 0.7521 0.9777 34793TIP3 OH260952 11.318 1.739 8.340 0.4130 0.0416 0.1413 34793TIP3 H160953 11.410 1.710 8.338 0.0199 -1.2809 0.1987 34793TIP3 H260954 11.271 1.664 8.376 -0.6181 0.9549 0.7345 34794TIP3 OH260955 8.385 9.246 2.128 0.4692 0.0536 0.2234 34794TIP3 H160956 8.314 9.184 2.143 -0.2253 0.5227 -1.0331 34794TIP3 H260957 8.398 9.246 2.033 0.8733 1.3631 0.2554 34795TIP3 OH260958 8.064 0.627 9.605 0.1385 0.2227 -0.2682 34795TIP3 H160959 8.091 0.650 9.694 2.7670 0.4227 -1.0633 34795TIP3 H260960 8.022 0.541 9.615 0.6645 0.0987 1.1276 34796TIP3 OH260961 8.675 4.739 9.984 0.4254 -0.7326 -0.4786 34796TIP3 H160962 8.703 4.735 10.076 -1.2287 1.3584 0.1845 34796TIP3 H260963 8.728 4.808 9.945 0.0845 -0.5911 -0.6953 34797TIP3 OH260964 9.041 2.899 9.489 0.6966 -0.2479 0.2853 34797TIP3 H160965 9.071 2.925 9.401 -2.1945 0.4478 -0.6066 34797TIP3 H260966 9.011 2.809 9.479 -2.5604 0.7731 -0.3983 34798TIP3 OH260967 7.151 1.030 12.078 -0.2305 0.3097 -0.0721 34798TIP3 H160968 7.090 1.088 12.124 -0.2940 0.9340 -0.9200 34798TIP3 H260969 7.233 1.080 12.072 -0.5327 0.6888 -1.5492 34799TIP3 OH260970 9.640 0.602 3.582 0.3078 0.7869 -0.4611 34799TIP3 H160971 9.725 0.589 3.624 0.0011 1.4565 0.4025 34799TIP3 H260972 9.627 0.697 3.585 -0.0256 0.7791 -1.4881 34800TIP3 OH260973 1.733 9.223 9.778 -0.2236 -0.7454 0.4265 34800TIP3 H160974 1.783 9.146 9.808 -1.9244 -1.7174 0.8822 34800TIP3 H260975 1.655 9.223 9.833 -0.5625 0.9737 -0.0103 34801TIP3 OH260976 10.562 5.257 10.082 0.7345 -0.2039 0.1977 34801TIP3 H160977 10.632 5.212 10.033 -0.3944 -0.5840 -1.1436 34801TIP3 H260978 10.553 5.206 10.162 2.7903 0.5673 0.9883 34802TIP3 OH260979 0.101 4.678 12.164 -0.0475 0.0971 -0.0373 34802TIP3 H160980 0.186 4.634 12.164 0.5201 1.1526 -0.0422 34802TIP3 H260981 0.048 4.629 12.227 -0.5563 -2.5934 -2.3790 34803TIP3 OH260982 1.132 9.474 11.404 0.2692 -0.6421 0.1327 34803TIP3 H160983 1.150 9.560 11.368 -3.8453 0.1496 -0.5057 34803TIP3 H260984 1.133 9.486 11.499 0.4130 -0.0962 0.0617 34804TIP3 OH260985 3.846 6.810 9.666 -0.5710 -0.2020 -0.1658 34804TIP3 H160986 3.858 6.794 9.759 0.7421 0.4864 -0.1882 34804TIP3 H260987 3.821 6.902 9.660 -3.5913 -0.9534 -0.3302 34805TIP3 OH260988 7.293 0.131 3.720 0.0285 0.0086 0.4960 34805TIP3 H160989 7.380 0.096 3.702 0.5262 1.3050 0.2383 34805TIP3 H260990 7.310 0.217 3.758 -1.1385 0.0176 1.0228 34806TIP3 OH260991 5.358 6.246 3.509 -0.2440 0.0066 -0.0319 34806TIP3 H160992 5.380 6.182 3.576 -2.1333 1.8103 2.4979 34806TIP3 H260993 5.424 6.314 3.517 -0.1393 -0.0513 -0.4017 34807TIP3 OH260994 1.577 4.232 11.992 0.2842 -0.6789 -0.5118 34807TIP3 H160995 1.664 4.224 11.953 -0.2307 -1.4077 -1.5835 34807TIP3 H260996 1.525 4.278 11.925 -0.1288 -0.1270 0.1701 34808TIP3 OH260997 10.581 1.443 9.755 -0.0571 0.1488 -0.2429 34808TIP3 H160998 10.609 1.413 9.841 -0.9631 1.3445 0.4904 34808TIP3 H260999 10.525 1.373 9.722 0.6242 -0.4954 -0.0485 34809TIP3 OH261000 2.408 3.223 10.273 -0.0370 0.8075 -0.5165 34809TIP3 H161001 2.377 3.174 10.197 -0.3082 0.5861 -0.2675 34809TIP3 H261002 2.408 3.315 10.245 -1.8184 0.9234 -0.2386 34810TIP3 OH261003 1.258 7.018 10.816 0.4073 0.0283 0.4393 34810TIP3 H161004 1.235 6.944 10.872 -1.1994 -1.3527 -1.8454 34810TIP3 H261005 1.311 6.979 10.746 -0.1988 1.0897 -0.6412 34811TIP3 OH261006 6.748 2.340 8.870 0.4839 0.6090 0.1978 34811TIP3 H161007 6.682 2.290 8.918 0.0965 0.6350 -0.2954 34811TIP3 H261008 6.830 2.293 8.886 0.1831 0.0059 0.0172 34812TIP3 OH261009 5.645 2.181 2.599 -0.4268 0.2832 0.1782 34812TIP3 H161010 5.595 2.129 2.662 -1.8898 1.7961 0.3436 34812TIP3 H261011 5.621 2.272 2.619 0.1678 0.8855 -1.6335 34813TIP3 OH261012 6.608 8.354 2.493 0.0118 -0.1580 0.3219 34813TIP3 H161013 6.513 8.353 2.509 0.4246 -2.9059 3.6789 34813TIP3 H261014 6.638 8.434 2.536 -0.7836 1.2288 -1.5634 34814TIP3 OH261015 7.763 10.598 4.075 -0.3975 -0.2579 -0.3574 34814TIP3 H161016 7.762 10.617 3.981 0.1008 0.6459 -0.1869 34814TIP3 H261017 7.687 10.645 4.110 0.9932 1.7527 0.1075 34815TIP3 OH261018 7.742 2.974 12.337 -0.1592 -0.1898 0.1398 34815TIP3 H161019 7.821 3.026 12.354 -0.0670 -0.2224 -0.1956 34815TIP3 H261020 7.698 3.020 12.265 0.1501 -0.8237 -0.4602 34816TIP3 OH261021 1.426 5.014 11.692 -0.2088 0.1664 -0.3874 34816TIP3 H161022 1.451 5.069 11.766 1.8934 -1.5123 0.2551 34816TIP3 H261023 1.365 4.950 11.730 1.3108 -1.0534 0.1194 34817TIP3 OH261024 11.713 7.037 12.166 0.2879 -0.0269 1.3876 34817TIP3 H161025 11.792 6.987 12.146 0.1907 0.9125 -2.0128 34817TIP3 H261026 11.641 6.979 12.140 0.0561 0.6167 0.5477 34818TIP3 OH261027 9.397 7.011 1.584 -0.1897 0.0117 0.8450 34818TIP3 H161028 9.431 7.073 1.648 -0.3643 -0.0657 1.0138 34818TIP3 H261029 9.310 6.987 1.617 -0.1041 -0.3564 0.8063 34819TIP3 OH261030 8.193 10.267 9.549 -0.1013 -0.0289 0.2481 34819TIP3 H161031 8.232 10.290 9.634 3.3075 -3.9525 0.0580 34819TIP3 H261032 8.155 10.180 9.562 1.3267 -1.1626 -2.3806 34820TIP3 OH261033 1.657 3.629 11.195 0.3286 0.0903 0.4588 34820TIP3 H161034 1.646 3.713 11.151 0.7974 0.5986 1.2798 34820TIP3 H261035 1.611 3.640 11.279 -0.8535 -0.9718 -0.0119 34821TIP3 OH261036 3.935 8.254 3.341 0.3480 -0.1480 0.6816 34821TIP3 H161037 3.944 8.280 3.250 0.6323 -1.4442 0.3169 34821TIP3 H261038 3.846 8.277 3.365 1.1149 2.8715 0.9918 34822TIP3 OH261039 7.858 4.579 2.142 -0.5914 0.2454 0.1743 34822TIP3 H161040 7.900 4.521 2.079 -0.1415 0.6477 0.0990 34822TIP3 H261041 7.810 4.520 2.201 0.4280 -0.2530 0.5307 34823TIP3 OH261042 6.190 6.878 12.152 -0.4648 0.5423 0.4094 34823TIP3 H161043 6.162 6.904 12.065 0.8390 0.0128 -0.1928 34823TIP3 H261044 6.124 6.915 12.211 -0.9192 1.5930 -0.7285 34824TIP3 OH261045 0.558 9.904 0.320 0.2495 -0.3768 0.1574 34824TIP3 H161046 0.478 9.858 0.345 0.6339 0.0524 2.4117 34824TIP3 H261047 0.555 9.986 0.369 0.8753 0.8272 -1.7156 34825TIP3 OH261048 5.506 8.438 12.135 0.1379 -0.1559 -0.2186 34825TIP3 H161049 5.480 8.529 12.150 -0.4964 -0.4200 0.3065 34825TIP3 H261050 5.600 8.437 12.151 -0.0467 0.1638 0.9256 34826TIP3 OH261051 8.554 1.633 3.843 0.0102 -0.3195 -0.3692 34826TIP3 H161052 8.597 1.668 3.922 -0.2739 1.6545 -1.0346 34826TIP3 H261053 8.561 1.704 3.779 -0.4851 -1.5876 -1.8686 34827TIP3 OH261054 2.216 8.761 2.791 0.2880 -0.0379 0.0826 34827TIP3 H161055 2.273 8.688 2.816 0.5989 0.8407 2.1022 34827TIP3 H261056 2.269 8.839 2.803 -1.1473 0.7659 1.4824 34828TIP3 OH261057 4.395 11.673 11.889 0.5758 -0.2122 -0.1144 34828TIP3 H161058 4.400 11.622 11.808 0.0978 2.1401 -1.7148 34828TIP3 H261059 4.473 11.728 11.888 -0.3136 1.1003 0.1149 34829TIP3 OH261060 0.664 11.195 10.794 0.2867 -0.3278 -0.0316 34829TIP3 H161061 0.728 11.266 10.790 -1.3507 1.2661 0.6163 34829TIP3 H261062 0.632 11.197 10.884 -0.7676 -0.9760 -0.3790 34830TIP3 OH261063 2.844 7.992 12.599 0.4361 -0.0096 0.2952 34830TIP3 H161064 2.937 8.004 12.617 0.4219 -1.4222 1.5998 34830TIP3 H261065 2.807 7.969 12.685 -1.5143 2.5446 0.2559 34831TIP3 OH261066 8.293 1.688 3.802 -0.7708 -0.3688 0.3033 34831TIP3 H161067 8.386 1.689 3.823 -0.3026 -0.2323 -1.5508 34831TIP3 H261068 8.282 1.610 3.747 -1.7418 -0.3639 0.4794 34832TIP3 OH261069 4.474 10.637 10.094 0.0267 0.1791 0.1643 34832TIP3 H161070 4.418 10.627 10.018 -0.3886 -1.8103 0.6662 34832TIP3 H261071 4.417 10.674 10.161 -0.5856 -1.3046 0.5020 34833TIP3 OH261072 9.666 7.092 8.448 -0.0614 -0.0252 -0.0639 34833TIP3 H161073 9.624 7.152 8.387 -0.1774 -1.1772 -1.1746 34833TIP3 H261074 9.760 7.108 8.436 -0.0574 2.5419 2.4121 34834TIP3 OH261075 3.298 6.671 2.289 0.3818 0.0282 0.1902 34834TIP3 H161076 3.302 6.764 2.311 -0.8927 0.5071 -1.4292 34834TIP3 H261077 3.354 6.662 2.212 -0.3520 -0.3066 -0.3170 34835TIP3 OH261078 11.868 3.565 2.338 0.4636 0.1210 0.1722 34835TIP3 H161079 11.778 3.553 2.308 -0.1888 1.3804 1.4601 34835TIP3 H261080 11.900 3.640 2.288 0.7376 -0.2294 -0.1753 34836TIP3 OH261081 3.090 10.521 2.892 0.3123 0.0368 0.1787 34836TIP3 H161082 3.050 10.511 2.805 -0.0742 -0.5081 0.4142 34836TIP3 H261083 3.177 10.556 2.874 -0.5861 2.2030 -0.2934 34837TIP3 OH261084 3.437 2.915 1.503 -0.6882 -0.1420 -0.0819 34837TIP3 H161085 3.346 2.940 1.521 -0.6805 -0.4857 0.4575 34837TIP3 H261086 3.465 2.975 1.434 -0.7997 1.0552 0.8825 34838TIP3 OH261087 7.328 9.824 1.601 -0.1781 -0.6316 0.8018 34838TIP3 H161088 7.234 9.837 1.586 -0.0391 -1.4647 -1.1444 34838TIP3 H261089 7.359 9.779 1.522 2.1751 1.0580 0.6402 34839TIP3 OH261090 9.016 9.581 4.340 -0.0913 0.3975 0.0699 34839TIP3 H161091 8.933 9.576 4.388 -0.8403 0.8552 -1.1110 34839TIP3 H261092 9.042 9.490 4.328 0.3356 0.2771 1.6642 34840TIP3 OH261093 4.237 5.320 3.979 0.3446 0.0181 0.0113 34840TIP3 H161094 4.177 5.293 4.048 -0.5856 -0.6252 -1.0226 34840TIP3 H261095 4.212 5.411 3.960 -0.7046 -0.4276 -0.8073 34841TIP3 OH261096 6.624 11.759 9.788 0.7269 -0.3477 0.4182 34841TIP3 H161097 6.717 11.755 9.767 1.1306 -0.7172 2.0817 34841TIP3 H261098 6.603 11.853 9.788 0.8866 -0.2977 -0.7072 34842TIP3 OH261099 10.957 7.421 11.747 -0.8368 -0.3144 0.4896 34842TIP3 H161100 10.947 7.407 11.653 0.2370 -3.4676 0.7107 34842TIP3 H261101 11.048 7.397 11.765 -0.8304 0.8703 2.2625 34843TIP3 OH261102 8.370 5.753 11.943 -0.2417 0.3384 -0.5966 34843TIP3 H161103 8.447 5.792 11.983 -0.8114 0.7025 0.1795 34843TIP3 H261104 8.398 5.666 11.915 0.1110 -0.0382 0.8616 34844TIP3 OH261105 11.770 11.128 11.175 0.3224 0.3304 0.0535 34844TIP3 H161106 11.751 11.173 11.093 -1.1408 -0.6086 -0.1569 34844TIP3 H261107 11.686 11.093 11.203 1.1365 -0.9417 1.0079 34845TIP3 OH261108 11.395 3.603 9.730 0.3930 -0.5951 0.1208 34845TIP3 H161109 11.413 3.672 9.795 -1.6212 -0.4171 0.5617 34845TIP3 H261110 11.480 3.586 9.690 1.2062 1.2240 0.9111 34846TIP3 OH261111 5.092 4.803 8.154 0.0435 -0.4636 -0.7091 34846TIP3 H161112 5.084 4.726 8.097 -0.2674 -1.3355 0.4726 34846TIP3 H261113 5.183 4.801 8.184 0.0265 -0.3886 -0.6521 34847TIP3 OH261114 8.779 5.896 10.726 -0.2149 -1.0413 0.0383 34847TIP3 H161115 8.863 5.942 10.718 -1.2880 0.8431 -1.2653 34847TIP3 H261116 8.740 5.933 10.805 -0.4084 -0.8816 -0.1316 34848TIP3 OH261117 10.298 3.321 4.311 -0.5794 0.0681 -0.0779 34848TIP3 H161118 10.348 3.303 4.390 -0.4112 -0.8190 -0.3773 34848TIP3 H261119 10.335 3.403 4.278 1.5845 -1.1932 -0.9770 34849TIP3 OH261120 0.814 2.493 8.865 -0.2145 -0.2183 0.6501 34849TIP3 H161121 0.750 2.540 8.920 1.7907 -0.5065 3.4417 34849TIP3 H261122 0.883 2.557 8.848 0.9543 -1.1562 1.6808 34850TIP3 OH261123 8.212 10.927 9.932 0.5327 0.4629 0.3104 34850TIP3 H161124 8.211 10.953 10.024 1.3922 -1.6752 0.9695 34850TIP3 H261125 8.197 10.832 9.933 0.9485 0.3238 -1.7392 34851TIP3 OH261126 10.824 6.365 3.350 0.0062 0.2074 0.0254 34851TIP3 H161127 10.911 6.405 3.351 0.1587 -0.1209 -0.1983 34851TIP3 H261128 10.781 6.404 3.275 0.0913 0.0841 -0.0866 34852TIP3 OH261129 8.893 11.270 12.168 -0.1798 0.0355 -0.4272 34852TIP3 H161130 8.970 11.328 12.172 0.6161 -0.8967 -1.4476 34852TIP3 H261131 8.912 11.202 12.233 0.2938 -0.6693 -1.2800 34853TIP3 OH261132 6.011 7.637 3.903 -0.0236 0.0235 0.3219 34853TIP3 H161133 6.015 7.685 3.820 -0.0379 0.7531 0.7360 34853TIP3 H261134 6.088 7.580 3.902 0.5128 0.7380 0.2381 34854TIP3 OH261135 7.290 7.476 4.478 0.1756 -0.4067 0.3363 34854TIP3 H161136 7.365 7.448 4.426 -0.7085 -0.0064 -1.2134 34854TIP3 H261137 7.219 7.418 4.451 -0.6038 0.5826 0.2020 34855TIP3 OH261138 7.008 2.286 0.354 -0.3598 -0.1205 -0.8745 34855TIP3 H161139 7.022 2.341 0.432 -0.9885 1.5089 -1.8535 34855TIP3 H261140 6.944 2.335 0.302 -1.6282 -2.2267 -1.4193 34856TIP3 OH261141 10.738 9.137 4.370 0.0034 0.2967 0.2971 34856TIP3 H161142 10.793 9.070 4.412 -0.3038 0.9844 1.8697 34856TIP3 H261143 10.649 9.113 4.392 -0.2089 0.4045 -0.4094 34857TIP3 OH261144 1.751 8.438 12.697 -0.1864 0.5193 -0.7752 34857TIP3 H161145 1.794 8.377 12.637 0.5625 -0.0391 0.2901 34857TIP3 H261146 1.796 8.425 12.781 -0.8361 1.6646 -0.2202 34858TIP3 OH261147 8.078 3.988 11.999 0.2002 0.2350 0.0824 34858TIP3 H161148 8.132 4.053 11.953 1.0199 0.2291 1.0059 34858TIP3 H261149 8.141 3.929 12.040 -0.5239 -0.2495 0.5209 34859TIP3 OH261150 10.555 0.572 1.032 0.4596 -1.5547 -0.1671 34859TIP3 H161151 10.636 0.541 1.074 -0.2832 -2.1768 0.8498 34859TIP3 H261152 10.501 0.603 1.105 0.6282 0.9792 -1.0116 34860TIP3 OH261153 6.953 3.964 1.472 0.0010 -0.2160 0.3741 34860TIP3 H161154 7.001 4.046 1.462 -0.5211 -0.0035 -0.5263 34860TIP3 H261155 7.013 3.906 1.518 1.2637 -0.0767 -1.0383 34861TIP3 OH261156 2.163 10.268 2.625 -0.9590 0.2328 0.3844 34861TIP3 H161157 2.249 10.234 2.600 -1.1673 -0.0707 0.0685 34861TIP3 H261158 2.142 10.222 2.707 -1.3369 -0.5778 -0.1585 34862TIP3 OH261159 8.037 11.170 0.795 0.3612 -0.7717 -0.5910 34862TIP3 H161160 8.045 11.249 0.742 -0.2450 0.0337 0.4715 34862TIP3 H261161 8.114 11.117 0.772 1.0951 0.3897 -0.8882 34863TIP3 OH261162 6.199 0.180 0.324 0.5321 -0.3182 0.3084 34863TIP3 H161163 6.274 0.126 0.353 0.9441 0.2372 0.2934 34863TIP3 H261164 6.235 0.235 0.255 0.2280 0.3068 0.6464 34864TIP3 OH261165 0.391 3.170 9.799 -0.3158 -0.4354 -0.7873 34864TIP3 H161166 0.359 3.253 9.832 1.2159 -0.7129 1.6826 34864TIP3 H261167 0.468 3.193 9.747 0.8641 -0.3215 0.9368 34865TIP3 OH261168 0.157 10.113 10.546 0.2660 -0.6496 0.3206 34865TIP3 H161169 0.211 10.188 10.573 0.8099 -1.3960 1.4203 34865TIP3 H261170 0.083 10.152 10.501 0.2065 0.6092 1.4165 34866TIP3 OH261171 8.144 3.270 10.011 0.5364 -0.0306 0.2894 34866TIP3 H161172 8.132 3.303 10.100 -0.8998 -0.5777 0.3203 34866TIP3 H261173 8.089 3.326 9.957 2.5274 1.2736 -0.5342 34867TIP3 OH261174 4.543 1.588 1.317 0.4559 0.0586 -0.5322 34867TIP3 H161175 4.486 1.641 1.372 -1.9094 -0.7136 -2.0609 34867TIP3 H261176 4.553 1.639 1.237 2.1619 0.2795 -0.1982 34868TIP3 OH261177 6.245 5.366 0.568 0.4776 -0.3974 0.5303 34868TIP3 H161178 6.259 5.290 0.624 1.8560 -1.3708 -1.0494 34868TIP3 H261179 6.300 5.350 0.492 -0.2221 1.5712 -0.4507 34869TIP3 OH261180 1.833 2.136 12.613 0.1390 -0.2938 0.0957 34869TIP3 H161181 1.855 2.222 12.579 -1.2240 -0.4959 -1.4241 34869TIP3 H261182 1.907 2.080 12.587 1.1791 0.4224 1.3701 34870TIP3 OH261183 11.847 9.207 1.145 -0.1054 -0.3775 -0.5127 34870TIP3 H161184 11.759 9.225 1.112 -0.0017 0.1979 -0.4825 34870TIP3 H261185 11.842 9.222 1.239 0.5657 1.9470 -0.7783 34871TIP3 OH261186 11.790 1.467 10.461 -0.3817 -0.6574 0.3981 34871TIP3 H161187 11.832 1.552 10.475 -0.0981 -0.7441 0.0748 34871TIP3 H261188 11.851 1.403 10.498 -0.9921 -0.6680 1.4526 34872TIP3 OH261189 9.007 2.600 0.337 -0.7118 -0.5485 0.6271 34872TIP3 H161190 9.030 2.603 0.244 2.3707 0.3636 1.2953 34872TIP3 H261191 8.969 2.686 0.356 0.9082 0.2032 0.6392 34873TIP3 OH261192 6.723 6.997 11.804 -0.3531 0.4088 0.7572 34873TIP3 H161193 6.743 7.061 11.872 -0.1048 1.5009 -0.3072 34873TIP3 H261194 6.636 6.963 11.828 -0.0686 0.4279 1.8570 34874TIP3 OH261195 1.355 0.103 1.364 -0.3512 0.1223 0.1704 34874TIP3 H161196 1.405 0.182 1.347 -1.2409 1.2154 2.1657 34874TIP3 H261197 1.267 0.135 1.386 0.3153 -0.7776 5.6836 34875TIP3 OH261198 7.496 3.057 4.929 0.1034 -0.0597 -0.4770 34875TIP3 H161199 7.576 3.075 4.980 0.4002 0.9243 -1.2522 34875TIP3 H261200 7.454 3.142 4.921 0.0374 -0.2018 -1.8328 34876TIP3 OH261201 7.262 0.248 0.376 0.6766 -0.3042 0.2297 34876TIP3 H161202 7.300 0.335 0.371 0.0488 -0.0677 -0.7715 34876TIP3 H261203 7.244 0.235 0.470 2.6529 -0.2143 0.6545 34877TIP3 OH261204 9.801 0.641 2.784 0.3452 -0.1696 -0.2609 34877TIP3 H161205 9.881 0.632 2.836 0.2718 0.3658 -0.0442 34877TIP3 H261206 9.829 0.685 2.704 0.3139 -0.2447 -0.3137 34878TIP3 OH261207 8.554 1.328 3.722 -0.1373 -0.2530 0.3379 34878TIP3 H161208 8.634 1.379 3.735 -1.3026 1.7085 0.2921 34878TIP3 H261209 8.499 1.350 3.798 -0.8509 -1.1250 0.0903 34879TIP3 OH261210 1.333 11.764 11.700 0.2776 0.1411 -0.4320 34879TIP3 H161211 1.365 11.730 11.617 0.8753 0.7077 -0.4410 34879TIP3 H261212 1.309 11.855 11.681 3.1558 1.2277 0.6311 34880TIP3 OH261213 2.382 2.131 10.365 0.7918 -0.1814 -0.1160 34880TIP3 H161214 2.295 2.141 10.405 0.3439 -0.1412 -1.0723 34880TIP3 H261215 2.442 2.127 10.439 -0.0848 -0.7804 0.5867 34881TIP3 OH261216 4.597 7.433 0.492 -0.3048 0.0121 0.1063 34881TIP3 H161217 4.583 7.355 0.545 0.1855 -0.2227 -0.1044 34881TIP3 H261218 4.687 7.425 0.460 -0.3440 0.5204 -0.1497 34882TIP3 OH261219 0.142 1.625 10.552 -0.4639 0.1317 -0.4700 34882TIP3 H161220 0.164 1.717 10.561 -1.0464 0.1831 0.5874 34882TIP3 H261221 0.191 1.595 10.475 -1.3222 1.6473 -1.6497 34883TIP3 OH261222 11.868 3.451 9.313 -0.2079 -0.2587 -0.5797 34883TIP3 H161223 11.893 3.400 9.236 -0.6395 0.8369 -1.4668 34883TIP3 H261224 11.894 3.396 9.387 -1.3416 -2.0994 -1.4854 34884TIP3 OH261225 0.772 11.025 2.457 -0.7113 0.5603 -0.0164 34884TIP3 H161226 0.723 11.078 2.394 -0.5570 -0.0923 -0.6997 34884TIP3 H261227 0.769 11.075 2.538 -1.8808 0.8865 -0.2431 34885TIP3 OH261228 1.830 4.684 9.652 0.1321 0.5963 -0.2522 34885TIP3 H161229 1.820 4.597 9.614 -1.5313 0.4670 0.4204 34885TIP3 H261230 1.812 4.744 9.580 2.4790 0.4672 -1.0456 34886TIP3 OH261231 11.080 1.369 10.065 -0.0115 0.1498 -0.3062 34886TIP3 H161232 11.024 1.438 10.028 -0.4513 -0.0046 0.0631 34886TIP3 H261233 11.066 1.375 10.159 -0.3104 -0.6592 -0.2900 34887TIP3 OH261234 7.380 4.300 0.814 0.4597 -0.4451 0.4898 34887TIP3 H161235 7.464 4.297 0.767 1.3715 1.4174 1.8778 34887TIP3 H261236 7.403 4.280 0.905 -0.9971 -2.1900 0.5268 34888TIP3 OH261237 7.915 2.434 11.069 -0.0775 0.1893 0.1266 34888TIP3 H161238 7.892 2.508 11.013 0.2571 0.5783 0.4958 34888TIP3 H261239 8.005 2.452 11.097 -0.3470 0.1776 1.0485 34889TIP3 OH261240 11.837 7.901 2.710 -0.2968 -0.3626 -0.3327 34889TIP3 H161241 11.807 7.928 2.623 -0.4536 1.3424 0.2133 34889TIP3 H261242 11.912 7.957 2.727 -0.8722 0.0183 1.0410 34890TIP3 OH261243 6.736 5.279 1.875 -0.1562 -0.2690 0.0631 34890TIP3 H161244 6.695 5.197 1.903 -1.5703 0.1290 -0.7220 34890TIP3 H261245 6.816 5.285 1.927 -0.8557 -1.3277 1.3353 34891TIP3 OH261246 3.068 5.293 9.842 -0.4528 -0.3317 0.0238 34891TIP3 H161247 2.993 5.339 9.878 -1.2632 -1.2209 -0.4899 34891TIP3 H261248 3.031 5.228 9.783 0.5816 -2.3258 1.4503 34892TIP3 OH261249 6.786 11.190 9.066 -0.0902 0.1857 0.1963 34892TIP3 H161250 6.797 11.281 9.094 -1.6630 0.7506 -0.8327 34892TIP3 H261251 6.729 11.196 8.989 0.8654 -1.5763 -0.7086 34893TIP3 OH261252 2.868 10.104 11.693 0.6935 0.2654 -0.4112 34893TIP3 H161253 2.806 10.173 11.668 0.4691 0.0823 -0.3684 34893TIP3 H261254 2.938 10.149 11.739 0.1566 0.3716 0.3095 34894TIP3 OH261255 7.347 1.036 1.746 -0.4775 0.1276 0.2190 34894TIP3 H161256 7.342 1.131 1.731 -0.1781 0.1920 0.5121 34894TIP3 H261257 7.308 0.997 1.668 -0.6307 0.4943 0.1117 34895TIP3 OH261258 0.284 3.088 8.954 -0.7662 0.5970 -0.3460 34895TIP3 H161259 0.355 3.029 8.978 -0.2733 0.2090 -2.6070 34895TIP3 H261260 0.242 3.047 8.879 -1.7855 2.0700 -0.6222 34896TIP3 OH261261 1.949 11.443 0.025 -0.2716 -0.0200 -0.0784 34896TIP3 H161262 1.952 11.467 0.118 -0.2507 0.6160 -0.2348 34896TIP3 H261263 1.995 11.515 -0.019 2.8847 -1.9735 -0.2621 34897TIP3 OH261264 3.537 4.659 9.340 -0.3330 -0.2859 0.4753 34897TIP3 H161265 3.536 4.628 9.250 -0.8624 -0.0946 0.4151 34897TIP3 H261266 3.446 4.656 9.368 -0.0804 -1.1487 1.2881 34898TIP3 OH261267 11.535 4.978 10.322 -0.5607 0.1576 -0.0124 34898TIP3 H161268 11.444 4.949 10.320 0.0948 -2.0901 -0.0324 34898TIP3 H261269 11.536 5.058 10.269 -2.2426 -0.6403 -1.3233 34899TIP3 OH261270 0.487 8.147 9.202 -0.3374 -0.3315 -0.4935 34899TIP3 H161271 0.410 8.111 9.245 -0.1808 0.2777 0.3172 34899TIP3 H261272 0.541 8.182 9.274 1.0842 -1.4628 -0.9471 34900TIP3 OH261273 4.866 1.458 1.502 0.3192 -0.0415 -0.2129 34900TIP3 H161274 4.844 1.550 1.510 -0.2716 -0.1301 -0.6988 34900TIP3 H261275 4.948 1.457 1.452 1.0237 0.2572 0.8904 34901TIP3 OH261276 0.307 1.444 12.853 0.4440 0.5026 0.4364 34901TIP3 H161277 0.317 1.461 12.759 -0.4719 1.1062 0.4396 34901TIP3 H261278 0.358 1.364 12.869 1.4917 0.9934 -0.3663 34902TIP3 OH261279 8.510 11.387 5.046 -0.0106 -0.1281 -0.1074 34902TIP3 H161280 8.591 11.435 5.024 -0.5141 -0.0034 -1.8569 34902TIP3 H261281 8.515 11.307 4.994 -1.1596 0.0274 -0.4707 34903TIP3 OH261282 10.998 4.191 9.649 0.1153 -0.5466 0.1051 34903TIP3 H161283 10.913 4.166 9.614 -0.7302 -0.2585 1.8685 34903TIP3 H261284 10.993 4.169 9.742 2.4068 -1.6571 0.0444 34904TIP3 OH261285 9.421 2.532 8.484 0.1242 -0.2028 0.1952 34904TIP3 H161286 9.349 2.555 8.543 0.3699 0.0445 0.4039 34904TIP3 H261287 9.401 2.578 8.402 1.1818 1.7579 0.9582 34905TIP3 OH261288 0.283 8.656 11.321 0.4536 0.6549 0.4210 34905TIP3 H161289 0.311 8.566 11.307 0.3911 0.4115 1.7242 34905TIP3 H261290 0.338 8.708 11.263 -0.0119 -0.2710 -0.8910 34906TIP3 OH261291 0.496 8.929 10.373 0.1514 0.2212 -0.2874 34906TIP3 H161292 0.536 8.922 10.286 0.6941 0.2249 -0.0399 34906TIP3 H261293 0.452 8.845 10.386 -1.0517 0.6924 -1.1074 34907TIP3 OH261294 7.146 9.172 10.580 0.6381 -1.0713 0.3097 34907TIP3 H161295 7.186 9.229 10.646 0.0673 -0.7233 0.3578 34907TIP3 H261296 7.078 9.226 10.540 2.3533 -0.5436 -2.0731 34908TIP3 OH261297 10.462 8.560 10.983 0.0062 -0.4413 -0.3780 34908TIP3 H161298 10.540 8.525 10.941 1.8651 -0.0598 2.5250 34908TIP3 H261299 10.469 8.533 11.074 -2.6681 0.6239 0.2398 34909TIP3 OH261300 5.054 5.723 11.019 -0.2024 -0.5967 -0.0661 34909TIP3 H161301 5.032 5.690 10.931 -0.7198 -2.1219 0.5999 34909TIP3 H261302 4.973 5.759 11.053 -0.3384 -1.2149 0.2815 34910TIP3 OH261303 2.213 11.164 9.790 0.2044 0.5501 0.1179 34910TIP3 H161304 2.249 11.239 9.835 3.4127 0.3727 -1.8484 34910TIP3 H261305 2.230 11.090 9.848 -3.1697 1.1619 2.1656 34911TIP3 OH261306 5.041 8.225 0.495 0.2198 0.8218 0.4078 34911TIP3 H161307 5.056 8.142 0.541 0.4706 1.2851 1.1805 34911TIP3 H261308 5.055 8.203 0.403 -2.5715 -0.6593 0.2368 34912TIP3 OH261309 10.119 0.815 2.828 0.3398 0.2503 0.2996 34912TIP3 H161310 10.121 0.829 2.733 0.1234 -1.5462 -0.0021 34912TIP3 H261311 10.188 0.750 2.844 0.2530 0.3986 1.3558 34913TIP3 OH261312 3.109 11.832 2.581 0.9156 0.2700 -0.3942 34913TIP3 H161313 3.047 11.891 2.625 -1.7508 -3.4096 1.4026 34913TIP3 H261314 3.077 11.827 2.491 -2.4815 -2.3112 0.6978 34914TIP3 OH261315 4.172 1.160 1.128 0.1145 0.1147 -0.2225 34914TIP3 H161316 4.167 1.131 1.219 -0.6577 0.4169 -0.1690 34914TIP3 H261317 4.202 1.251 1.132 0.4271 0.0178 -0.2923 34915TIP3 OH261318 1.657 7.537 11.649 0.4036 0.0352 -0.1437 34915TIP3 H161319 1.751 7.553 11.650 0.8887 -2.4184 0.8494 34915TIP3 H261320 1.641 7.490 11.567 0.3344 -0.9008 0.3948 34916TIP3 OH261321 1.467 8.740 1.766 0.2846 -0.0549 0.6279 34916TIP3 H161322 1.423 8.701 1.690 2.4020 -0.5046 -0.4384 34916TIP3 H261323 1.528 8.673 1.797 1.9261 1.3098 0.5459 34917TIP3 OH261324 4.065 6.722 11.835 0.0371 -0.5209 -0.4572 34917TIP3 H161325 4.068 6.797 11.777 1.6437 1.4709 1.9643 34917TIP3 H261326 3.972 6.703 11.845 -0.5574 2.2750 0.1175 34918TIP3 OH261327 10.314 7.161 2.702 -0.4061 0.4728 0.0716 34918TIP3 H161328 10.267 7.244 2.710 0.6717 1.0872 0.1678 34918TIP3 H261329 10.407 7.185 2.707 -0.0656 -0.6790 -0.4435 34919TIP3 OH261330 10.575 8.296 3.512 -0.4005 0.0298 -0.5687 34919TIP3 H161331 10.584 8.356 3.438 -0.2238 2.2818 1.1642 34919TIP3 H261332 10.483 8.302 3.537 -0.4741 -0.7554 -0.6132 34920TIP3 OH261333 10.245 5.293 2.538 -0.2285 -0.3051 0.3110 34920TIP3 H161334 10.178 5.299 2.606 -0.4216 1.1779 0.0425 34920TIP3 H261335 10.328 5.292 2.585 -0.3441 1.1454 0.5862 34921TIP3 OH261336 1.441 7.032 3.690 -0.2914 -0.1268 0.1476 34921TIP3 H161337 1.439 7.017 3.596 -1.5055 0.0775 0.1255 34921TIP3 H261338 1.355 7.003 3.721 0.1928 -0.4580 1.2349 34922TIP3 OH261339 4.644 2.674 0.044 -0.2035 -0.2868 0.0747 34922TIP3 H161340 4.696 2.681 -0.036 1.5296 -2.0688 0.9647 34922TIP3 H261341 4.664 2.755 0.092 0.4233 -0.1790 -0.3575 34923TIP3 OH261342 0.342 9.560 1.336 -0.9746 -0.1392 0.8228 34923TIP3 H161343 0.285 9.510 1.278 0.2986 -1.0937 0.3461 34923TIP3 H261344 0.377 9.630 1.282 1.7521 -2.1494 -0.2803 34924TIP3 OH261345 6.206 2.983 2.427 -0.0821 0.4059 0.2826 34924TIP3 H161346 6.154 3.059 2.402 -1.6207 -1.2260 -1.8542 34924TIP3 H261347 6.160 2.945 2.502 -0.1792 0.7168 0.3790 34925TIP3 OH261348 9.003 5.533 10.841 -0.2896 -0.1278 -0.1524 34925TIP3 H161349 9.061 5.609 10.834 -2.8546 1.9327 -0.9505 34925TIP3 H261350 9.043 5.466 10.787 0.2395 2.0121 -2.6167 34926TIP3 OH261351 2.950 1.142 2.133 -0.3028 -0.1252 -0.5149 34926TIP3 H161352 2.873 1.104 2.091 -1.4650 -0.2846 1.6357 34926TIP3 H261353 2.915 1.212 2.188 1.0976 -0.0968 0.3856 34927TIP3 OH261354 6.145 10.985 9.124 -0.3129 0.0236 0.1607 34927TIP3 H161355 6.077 11.053 9.122 -0.6346 -0.3149 -1.4112 34927TIP3 H261356 6.211 11.015 9.061 1.1490 0.4491 1.8002 34928TIP3 OH261357 9.379 2.445 0.340 0.1118 0.2514 0.6876 34928TIP3 H161358 9.426 2.527 0.327 0.1498 0.4003 1.6802 34928TIP3 H261359 9.384 2.400 0.256 1.6292 0.4730 0.6381 34929TIP3 OH261360 1.803 5.201 10.249 0.2879 -0.2464 -0.6812 34929TIP3 H161361 1.786 5.265 10.318 -1.4762 -0.4144 -0.9154 34929TIP3 H261362 1.859 5.136 10.290 -0.2879 -0.0594 0.4353 34930TIP3 OH261363 10.324 9.546 10.739 0.8303 -0.4461 0.0222 34930TIP3 H161364 10.356 9.556 10.650 0.0974 1.5135 -0.0910 34930TIP3 H261365 10.352 9.459 10.766 -0.0508 -1.6349 -2.5556 34931TIP3 OH261366 10.537 7.347 4.014 0.0419 0.1939 -0.0760 34931TIP3 H161367 10.614 7.296 3.988 -0.3745 -0.1458 -0.6706 34931TIP3 H261368 10.516 7.317 4.102 -0.3091 -0.8001 -0.4900 34932TIP3 OH261369 6.532 7.223 0.889 0.7957 0.5194 -0.1579 34932TIP3 H161370 6.440 7.248 0.882 0.5950 -0.4302 -1.0765 34932TIP3 H261371 6.560 7.259 0.974 -0.4187 0.7839 0.1522 34933TIP3 OH261372 9.435 1.603 0.372 0.2410 -0.7809 -0.6802 34933TIP3 H161373 9.450 1.682 0.425 0.4213 -1.1621 -0.1597 34933TIP3 H261374 9.448 1.531 0.432 0.4964 -1.2263 -1.2628 34934TIP3 OH261375 8.511 6.145 10.962 -0.4023 0.3529 0.8370 34934TIP3 H161376 8.487 6.155 11.054 -0.2764 0.4553 0.8592 34934TIP3 H261377 8.431 6.169 10.914 -0.4031 0.5040 0.9143 34935TIP3 OH261378 9.220 10.519 9.976 -0.4851 0.1399 0.3416 34935TIP3 H161379 9.203 10.436 9.933 -0.6243 0.4549 -0.2184 34935TIP3 H261380 9.179 10.585 9.920 -0.2777 0.5997 0.7155 34936TIP3 OH261381 6.318 9.704 1.200 -0.1741 0.1486 0.3393 34936TIP3 H161382 6.350 9.762 1.268 1.1576 -0.8101 0.5684 34936TIP3 H261383 6.224 9.697 1.216 -0.1466 1.2310 1.0539 34937TIP3 OH261384 8.067 2.572 10.259 0.7017 0.1765 -0.1939 34937TIP3 H161385 8.086 2.497 10.315 -0.9215 -0.8796 -0.9610 34937TIP3 H261386 8.066 2.647 10.319 -0.7948 -0.8844 1.1996 34938TIP3 OH261387 1.481 3.217 2.163 0.4598 -0.3600 0.0654 34938TIP3 H161388 1.439 3.301 2.145 0.0085 -0.6321 -0.1667 34938TIP3 H261389 1.424 3.174 2.226 -0.7635 -1.6066 -1.7874 34939TIP3 OH261390 5.549 7.151 10.599 0.2200 -0.3224 -0.4716 34939TIP3 H161391 5.642 7.170 10.587 0.3255 0.2949 1.0346 34939TIP3 H261392 5.540 7.059 10.574 1.3469 -0.5281 -0.1906 34940TIP3 OH261393 4.903 4.982 8.969 -0.7736 -0.3469 -0.2948 34940TIP3 H161394 4.845 4.988 9.045 -0.7290 -0.5957 -0.2387 34940TIP3 H261395 4.920 4.888 8.959 -0.3110 -0.2724 -0.2545 34941TIP3 OH261396 3.875 10.752 3.452 0.4265 0.4812 -0.6283 34941TIP3 H161397 3.949 10.792 3.497 -1.3641 1.2830 1.8243 34941TIP3 H261398 3.879 10.660 3.477 0.8443 0.4257 -0.8927 34942TIP3 OH261399 4.010 11.688 1.324 -0.6130 0.3688 -0.0126 34942TIP3 H161400 3.924 11.693 1.282 -0.6944 -0.5990 0.0151 34942TIP3 H261401 3.993 11.649 1.410 -0.2147 0.6638 0.2051 34943TIP3 OH261402 7.237 3.810 4.188 0.1371 0.2755 -0.0777 34943TIP3 H161403 7.278 3.757 4.257 1.7040 0.9554 -0.4560 34943TIP3 H261404 7.289 3.891 4.186 -0.0368 0.3654 -1.8748 34944TIP3 OH261405 8.735 7.426 3.823 -1.2434 0.3606 -0.6072 34944TIP3 H161406 8.787 7.396 3.898 0.5505 -1.4038 -2.4388 34944TIP3 H261407 8.768 7.514 3.804 0.8654 -0.5483 -1.4438 34945TIP3 OH261408 3.435 4.076 0.332 0.1010 -0.5720 -0.4368 34945TIP3 H161409 3.408 4.162 0.298 1.3287 1.1148 2.4526 34945TIP3 H261410 3.359 4.044 0.379 0.4660 0.2812 0.7785 34946TIP3 OH261411 8.680 11.830 3.223 -0.8402 -0.8117 0.2069 34946TIP3 H161412 8.684 11.919 3.188 -1.1217 -0.6599 0.5548 34946TIP3 H261413 8.718 11.776 3.154 1.0245 -0.2231 0.7050 34947TIP3 OH261414 7.820 10.944 9.852 -0.2059 -0.0916 0.2663 34947TIP3 H161415 7.743 10.977 9.806 0.5767 -0.7321 -1.5775 34947TIP3 H261416 7.850 11.018 9.905 0.4409 1.6454 -2.3263 34948TIP3 OH261417 0.131 10.657 9.778 0.4171 0.0111 0.3239 34948TIP3 H161418 0.116 10.659 9.684 -0.3702 -1.4458 0.3846 34948TIP3 H261419 0.090 10.737 9.811 -2.1678 -0.9949 -0.2293 34949TIP3 OH261420 6.415 7.146 11.843 -0.3360 0.4199 -0.0637 34949TIP3 H161421 6.327 7.144 11.805 -0.9491 -0.7500 1.3243 34949TIP3 H261422 6.463 7.077 11.796 -0.5615 0.1673 0.0754 34950TIP3 OH261423 4.355 9.897 12.124 0.3514 -0.0386 -0.2211 34950TIP3 H161424 4.443 9.923 12.149 0.5808 -1.9794 1.2422 34950TIP3 H261425 4.366 9.853 12.039 0.4593 1.3771 -0.9714 34951TIP3 OH261426 1.032 2.885 1.913 0.3916 0.2419 -0.4060 34951TIP3 H161427 0.982 2.809 1.945 -0.5762 0.2385 -1.8248 34951TIP3 H261428 0.978 2.960 1.935 0.0932 0.2982 -1.2894 34952TIP3 OH261429 0.625 1.279 1.320 0.4821 -0.2089 -0.0738 34952TIP3 H161430 0.591 1.307 1.236 0.6265 1.9890 0.5439 34952TIP3 H261431 0.660 1.191 1.304 -0.3457 -0.2264 -2.0459 34953TIP3 OH261432 0.358 9.363 2.677 0.2752 -0.0035 -0.4880 34953TIP3 H161433 0.426 9.298 2.697 0.9591 0.5100 -1.0912 34953TIP3 H261434 0.281 9.311 2.656 0.1823 -0.5986 1.1237 34954TIP3 OH261435 4.389 11.376 2.286 -0.1405 0.1903 -0.3181 34954TIP3 H161436 4.437 11.313 2.340 -0.4113 0.1710 -0.0966 34954TIP3 H261437 4.307 11.333 2.266 0.4632 -0.3023 -1.8023 34955TIP3 OH261438 3.548 10.051 1.887 0.4472 -0.0837 -0.2475 34955TIP3 H161439 3.546 10.128 1.829 -2.5414 -0.2425 -0.4869 34955TIP3 H261440 3.544 9.976 1.827 -1.7499 -0.2637 0.0469 34956TIP3 OH261441 7.848 11.088 10.746 0.1358 0.3699 -1.1458 34956TIP3 H161442 7.812 11.054 10.828 -0.6068 2.1290 -0.7035 34956TIP3 H261443 7.827 11.021 10.681 -1.1899 -0.0608 -0.3085 34957TIP3 OH261444 2.769 0.638 1.648 -0.2202 0.1714 0.4149 34957TIP3 H161445 2.813 0.558 1.620 2.0060 1.6278 -0.4264 34957TIP3 H261446 2.751 0.623 1.741 0.2109 -1.2700 0.2954 34958TIP3 OH261447 11.613 2.394 10.735 -0.2940 0.1841 0.3687 34958TIP3 H161448 11.652 2.457 10.675 1.0796 -0.9726 -0.0030 34958TIP3 H261449 11.529 2.434 10.760 0.1292 1.7322 -0.5186 34959TIP3 OH261450 2.704 10.036 2.096 -0.2329 -0.4513 -0.0353 34959TIP3 H161451 2.723 10.001 2.009 0.5282 3.4753 -1.6662 34959TIP3 H261452 2.789 10.059 2.132 -0.6185 -1.1707 1.4467 34960TIP3 OH261453 0.162 2.363 12.712 0.1841 0.0422 0.2329 34960TIP3 H161454 0.072 2.370 12.743 -0.6034 -0.8230 -1.7149 34960TIP3 H261455 0.163 2.407 12.628 1.5542 -0.1178 0.1383 34961TIP3 OH261456 1.633 2.300 8.912 0.3532 0.0796 0.1723 34961TIP3 H161457 1.639 2.216 8.957 -1.8633 -0.2961 -0.1455 34961TIP3 H261458 1.662 2.281 8.823 -2.2949 -0.9739 -0.5542 34962TIP3 OH261459 5.599 11.677 11.107 0.1198 0.4228 0.6947 34962TIP3 H161460 5.540 11.707 11.176 -0.7952 2.1956 -0.7896 34962TIP3 H261461 5.607 11.751 11.048 1.1495 -0.9217 -0.9443 34963TIP3 OH261462 6.662 5.579 12.063 0.1699 0.0974 -0.3457 34963TIP3 H161463 6.659 5.647 12.130 -1.1705 0.5841 -0.8627 34963TIP3 H261464 6.753 5.547 12.065 0.0811 -0.2233 1.9915 34964TIP3 OH261465 5.405 1.747 9.978 0.2321 0.2226 0.1786 34964TIP3 H161466 5.379 1.762 9.887 -2.1678 0.2143 0.7876 34964TIP3 H261467 5.431 1.833 10.010 -1.4728 0.7797 0.1845 34965TIP3 OH261468 8.747 1.562 10.114 -0.0463 -0.6119 0.5064 34965TIP3 H161469 8.748 1.644 10.164 -1.8130 -0.8723 1.0409 34965TIP3 H261470 8.661 1.524 10.131 -0.2998 -1.2777 -1.8801 34966TIP3 OH261471 2.114 1.379 3.546 -0.3623 0.0787 -0.4439 34966TIP3 H161472 2.046 1.335 3.494 -1.1941 1.2203 -0.3449 34966TIP3 H261473 2.080 1.378 3.635 1.3556 -2.4819 0.3154 34967TIP3 OH261474 0.658 8.776 0.242 -0.4379 -0.3373 0.1633 34967TIP3 H161475 0.653 8.846 0.306 -1.8573 0.2215 -0.5105 34967TIP3 H261476 0.568 8.742 0.237 -0.0086 -1.4520 -0.3387 34968TIP3 OH261477 4.734 9.406 3.858 0.8545 -0.1026 -0.0984 34968TIP3 H161478 4.658 9.438 3.907 0.6617 2.2440 -1.7414 34968TIP3 H261479 4.808 9.424 3.915 0.4013 0.1253 0.4309 34969TIP3 OH261480 4.994 -0.002 0.947 0.2949 -0.0640 -0.1899 34969TIP3 H161481 4.917 -0.024 0.895 0.9918 0.5938 -1.5348 34969TIP3 H261482 5.032 0.074 0.904 0.9951 0.4205 1.2084 34970TIP3 OH261483 2.225 10.878 1.078 0.1697 -0.4604 0.0352 34970TIP3 H161484 2.167 10.948 1.110 -2.2540 -1.7846 -1.2356 34970TIP3 H261485 2.186 10.797 1.112 1.3333 -1.4052 -0.8159 34971TIP3 OH261486 7.149 7.747 10.693 0.0481 0.2351 -0.0123 34971TIP3 H161487 7.182 7.740 10.604 -0.2327 0.9784 -0.1865 34971TIP3 H261488 7.174 7.665 10.735 1.1567 0.3339 -0.4482 34972TIP3 OH261489 1.422 4.243 2.476 -0.0389 0.0152 -0.0896 34972TIP3 H161490 1.328 4.260 2.476 0.0237 0.9117 3.0111 34972TIP3 H261491 1.430 4.149 2.461 -1.4104 -0.0829 -0.3146 34973TIP3 OH261492 1.315 5.693 1.819 -0.2898 -0.3901 0.8572 34973TIP3 H161493 1.245 5.754 1.794 0.1590 -0.3123 -0.2549 34973TIP3 H261494 1.324 5.634 1.745 2.8208 1.4065 -0.3915 34974TIP3 OH261495 11.805 9.764 1.512 0.0232 0.0263 0.8121 34974TIP3 H161496 11.873 9.831 1.501 -1.4207 1.5546 0.6747 34974TIP3 H261497 11.797 9.754 1.607 0.7150 -0.4715 0.8232 34975TIP3 OH261498 8.951 11.502 12.864 0.1904 0.0386 0.1496 34975TIP3 H161499 8.903 11.510 12.782 -0.4034 4.4254 0.6498 34975TIP3 H261500 8.890 11.458 12.923 -1.6207 1.5828 -0.4276 34976TIP3 OH261501 3.441 0.762 3.210 -0.1009 -0.5541 0.6130 34976TIP3 H161502 3.440 0.709 3.290 1.3862 0.5540 1.4201 34976TIP3 H261503 3.460 0.851 3.240 0.4989 -0.1128 -0.9668 34977TIP3 OH261504 7.682 2.723 10.633 0.4413 0.2356 0.2689 34977TIP3 H161505 7.673 2.807 10.589 -1.1098 -2.2069 -4.8080 34977TIP3 H261506 7.775 2.702 10.626 0.8185 1.3811 1.4773 34978TIP3 OH261507 2.034 7.353 3.985 -0.2481 -0.8176 0.0931 34978TIP3 H161508 2.088 7.276 4.001 -1.6629 -1.6824 0.8711 34978TIP3 H261509 1.977 7.328 3.913 -0.7196 -0.4889 0.3503 34979TIP3 OH261510 5.706 7.437 11.459 0.2123 -0.0830 -0.2045 34979TIP3 H161511 5.801 7.438 11.469 0.4060 0.8368 -1.7923 34979TIP3 H261512 5.692 7.426 11.365 -1.2280 0.7232 -0.1199 34980TIP3 OH261513 10.885 8.863 3.735 0.2024 -0.1361 -0.0725 34980TIP3 H161514 10.934 8.874 3.654 0.9581 -1.7094 0.1338 34980TIP3 H261515 10.854 8.951 3.757 -0.2299 0.2950 -2.1784 34981TIP3 OH261516 4.627 0.845 8.727 -0.1245 0.2301 -0.3799 34981TIP3 H161517 4.560 0.914 8.724 -0.0638 0.4002 1.3442 34981TIP3 H261518 4.641 0.821 8.635 -4.0065 -1.2467 -0.7464 34982TIP3 OH261519 0.329 3.396 3.770 0.1688 -0.2103 0.6031 34982TIP3 H161520 0.310 3.339 3.845 -1.9673 0.3416 0.5476 34982TIP3 H261521 0.317 3.340 3.694 2.3232 -0.7662 0.6084 34983TIP3 OH261522 4.369 5.966 3.158 0.4030 -0.3310 -0.4132 34983TIP3 H161523 4.326 6.047 3.131 2.1815 0.5961 -0.6084 34983TIP3 H261524 4.320 5.897 3.115 -1.1256 0.6300 -0.2827 34984TIP3 OH261525 5.285 6.775 8.786 -0.2853 -0.1236 0.2108 34984TIP3 H161526 5.322 6.839 8.848 1.2542 -0.8646 0.1167 34984TIP3 H261527 5.362 6.740 8.740 -1.3241 -0.0230 -1.7160 34985TIP3 OH261528 11.839 3.524 2.611 -0.2320 0.1081 0.4218 34985TIP3 H161529 11.790 3.597 2.648 0.8195 1.9830 -1.6180 34985TIP3 H261530 11.847 3.546 2.518 2.9043 -0.9659 0.3285 34986TIP3 OH261531 1.455 7.667 0.780 1.1523 0.5098 0.0435 34986TIP3 H161532 1.496 7.714 0.853 -0.4670 -0.0260 1.3670 34986TIP3 H261533 1.497 7.581 0.780 -2.1981 -1.4967 3.8617 34987TIP3 OH261534 0.135 7.324 3.119 0.2980 0.3930 -0.0564 34987TIP3 H161535 0.067 7.261 3.095 2.8847 -1.7664 -2.4297 34987TIP3 H261536 0.123 7.396 3.057 -1.2191 1.2383 1.1396 34988TIP3 OH261537 6.687 6.916 10.527 0.6273 0.2683 -0.0283 34988TIP3 H161538 6.671 6.946 10.616 0.1203 1.6953 -0.5715 34988TIP3 H261539 6.779 6.889 10.527 1.2162 2.1350 0.4472 34989TIP3 OH261540 1.621 7.260 11.524 -0.0109 -0.1763 0.6757 34989TIP3 H161541 1.689 7.264 11.591 -1.4866 1.4165 2.2143 34989TIP3 H261542 1.592 7.169 11.525 0.5752 -0.3731 1.6057 34990TIP3 OH261543 11.319 2.653 11.848 -0.4887 -0.0326 0.0642 34990TIP3 H161544 11.296 2.560 11.855 -1.9720 0.2626 -0.6093 34990TIP3 H261545 11.312 2.673 11.755 -3.4898 1.4990 0.4892 34991TIP3 OH261546 0.933 6.849 1.267 -0.0593 0.4240 0.0653 34991TIP3 H161547 0.934 6.924 1.207 0.7301 0.4648 0.1204 34991TIP3 H261548 0.908 6.887 1.351 -1.6538 0.2920 -0.3033 34992TIP3 OH261549 2.766 10.002 10.637 0.3505 0.3886 0.8772 34992TIP3 H161550 2.794 10.025 10.725 -1.1043 0.1895 1.4231 34992TIP3 H261551 2.798 10.074 10.582 1.1598 0.5744 1.5745 34993TIP3 OH261552 5.012 11.517 1.720 0.3307 0.5617 -0.4644 34993TIP3 H161553 4.977 11.535 1.633 1.2469 -0.6579 -1.1138 34993TIP3 H261554 5.097 11.560 1.721 0.7136 -0.1791 -0.5117 34994TIP3 OH261555 2.021 5.137 4.483 0.0250 -0.1616 -0.6741 34994TIP3 H161556 2.093 5.166 4.540 -0.6519 -3.2626 2.0513 34994TIP3 H261557 2.056 5.060 4.438 -0.4129 0.5881 -2.3831 34995TIP3 OH261558 10.681 4.293 2.189 0.2097 -0.0778 0.5921 34995TIP3 H161559 10.701 4.384 2.165 -0.4125 -0.0695 0.0581 34995TIP3 H261560 10.766 4.252 2.202 0.6063 -0.0229 -1.4440 34996TIP3 OH261561 10.692 3.071 9.051 0.3681 0.0423 0.5891 34996TIP3 H161562 10.725 3.034 9.133 0.6157 -3.7902 -1.0439 34996TIP3 H261563 10.767 3.069 8.992 -0.1424 1.4879 -0.1413 34997TIP3 OH261564 7.663 1.484 2.492 0.1357 -0.2584 0.1170 34997TIP3 H161565 7.603 1.424 2.449 -0.3561 -0.7224 1.3864 34997TIP3 H261566 7.735 1.496 2.430 1.1505 -3.5691 0.4806 34998TIP3 OH261567 6.963 8.758 11.842 0.2079 -0.1403 0.2333 34998TIP3 H161568 6.962 8.852 11.823 -0.9387 0.1075 1.3417 34998TIP3 H261569 6.967 8.716 11.756 -1.1426 0.9169 -0.3813 34999TIP3 OH261570 3.386 1.277 1.047 0.2811 -0.1157 -0.1875 34999TIP3 H161571 3.384 1.181 1.046 -1.2897 -0.1959 2.4117 34999TIP3 H261572 3.475 1.299 1.076 0.0870 -0.8910 1.0965 35000TIP3 OH261573 3.962 11.722 4.441 -0.4256 0.5920 -0.0196 35000TIP3 H161574 4.009 11.743 4.360 1.9483 0.1154 1.1473 35000TIP3 H261575 3.954 11.806 4.486 -1.7031 0.8490 -0.6658 35001TIP3 OH261576 9.475 8.699 4.014 -0.1932 0.1650 0.6465 35001TIP3 H161577 9.550 8.756 4.032 0.7517 -0.8694 0.1291 35001TIP3 H261578 9.413 8.754 3.966 0.9574 0.6176 -0.3636 35002TIP3 OH261579 6.565 7.797 10.612 -0.1732 0.2718 -0.1751 35002TIP3 H161580 6.567 7.890 10.587 -0.6254 1.0584 2.4040 35002TIP3 H261581 6.655 7.778 10.638 0.2239 -0.4497 -1.9179 35003TIP3 OH261582 4.021 5.430 9.025 -0.1039 -0.0007 -0.1655 35003TIP3 H161583 4.042 5.481 9.103 -1.2564 0.1219 0.0734 35003TIP3 H261584 4.030 5.492 8.953 -1.9877 0.7182 0.1655 35004TIP3 OH261585 2.880 10.119 12.116 -0.1684 0.0328 0.0521 35004TIP3 H161586 2.973 10.099 12.107 0.1054 0.9706 0.6491 35004TIP3 H261587 2.872 10.211 12.090 -0.6831 0.3805 1.3698 35005TIP3 OH261588 2.262 0.244 0.400 0.1510 0.0860 0.0352 35005TIP3 H161589 2.226 0.204 0.320 0.5088 1.5548 -0.9003 35005TIP3 H261590 2.355 0.252 0.382 0.5955 -1.4404 1.4619 35006TIP3 OH261591 11.163 2.411 12.172 0.1657 -0.3568 0.1355 35006TIP3 H161592 11.168 2.318 12.194 2.3361 -0.3046 0.0482 35006TIP3 H261593 11.151 2.413 12.077 -0.5802 -0.5289 0.2183 35007TIP3 OH261594 6.145 5.611 0.471 -0.0903 -0.4392 -0.5954 35007TIP3 H161595 6.145 5.519 0.498 -2.0331 -0.1452 0.6496 35007TIP3 H261596 6.224 5.648 0.511 0.3707 -1.4293 -0.5695 35008TIP3 OH261597 1.674 3.667 2.866 0.2775 -0.3838 0.3720 35008TIP3 H161598 1.740 3.734 2.886 -0.1723 0.0967 0.2813 35008TIP3 H261599 1.698 3.593 2.921 -0.7301 0.7831 2.5125 35009TIP3 OH261600 2.511 6.945 10.350 0.2173 -0.2312 0.1968 35009TIP3 H161601 2.425 6.963 10.311 0.4940 -0.8096 -0.7180 35009TIP3 H261602 2.572 6.998 10.299 0.4218 0.0690 0.7517 35010TIP3 OH261603 10.431 4.367 9.095 0.4484 0.4034 0.6586 35010TIP3 H161604 10.384 4.284 9.091 -0.4251 0.8852 0.5177 35010TIP3 H261605 10.454 4.377 9.188 -1.2594 0.9517 1.0647 35011TIP3 OH261606 4.467 10.286 3.143 0.6131 0.3273 0.7707 35011TIP3 H161607 4.416 10.338 3.080 -1.9306 -0.0511 2.3739 35011TIP3 H261608 4.551 10.332 3.148 0.3082 1.3278 -1.6009 35012TIP3 OH261609 10.486 8.455 12.220 -0.3326 -0.2948 0.0244 35012TIP3 H161610 10.431 8.498 12.285 -2.1581 -0.8398 -1.0738 35012TIP3 H261611 10.432 8.383 12.186 1.3025 -1.2649 -0.6851 35013TIP3 OH261612 9.763 1.326 0.272 -0.0293 0.2503 0.6829 35013TIP3 H161613 9.751 1.253 0.332 -0.7437 -0.0024 0.2475 35013TIP3 H261614 9.857 1.329 0.256 0.0371 -0.3884 0.9414 35014TIP3 OH261615 3.211 10.216 8.617 0.5135 0.4384 0.5782 35014TIP3 H161616 3.132 10.182 8.574 -0.3608 0.8402 1.8139 35014TIP3 H261617 3.262 10.255 8.546 -0.3688 0.1093 -0.2542 35015TIP3 OH261618 4.926 3.005 12.358 0.3424 -0.2457 0.1430 35015TIP3 H161619 4.868 2.937 12.324 -0.5877 1.0692 -1.0504 35015TIP3 H261620 4.868 3.080 12.372 1.5686 0.7755 -0.0643 35016TIP3 OH261621 4.180 10.686 3.566 -0.2387 -0.7540 0.0437 35016TIP3 H161622 4.244 10.630 3.611 -0.7414 -1.8237 -0.5103 35016TIP3 H261623 4.202 10.676 3.473 0.4050 0.9342 -0.0072 35017TIP3 OH261624 8.844 0.093 11.997 -0.0281 0.4193 0.0801 35017TIP3 H161625 8.886 0.068 12.079 -0.7011 -0.8938 0.0480 35017TIP3 H261626 8.910 0.146 11.951 0.8847 -0.0318 0.8411 35018TIP3 OH261627 7.521 5.582 1.007 0.3431 -0.4854 -0.1583 35018TIP3 H161628 7.563 5.614 1.087 1.1776 -0.2743 -0.6591 35018TIP3 H261629 7.572 5.505 0.983 -0.6499 -1.2594 0.1528 35019TIP3 OH261630 10.207 1.469 3.436 -0.3508 0.4183 0.0942 35019TIP3 H161631 10.120 1.492 3.470 -0.8326 -1.4190 0.2341 35019TIP3 H261632 10.268 1.493 3.506 -0.8444 0.9228 0.3553 35020TIP3 OH261633 7.999 10.259 9.089 0.2723 -0.8854 0.1004 35020TIP3 H161634 8.004 10.164 9.085 -0.5256 -0.9106 -0.5947 35020TIP3 H261635 8.011 10.280 9.181 -0.4349 -1.7267 0.3979 35021TIP3 OH261636 2.305 7.847 12.192 -0.3081 0.1430 -0.1894 35021TIP3 H161637 2.288 7.758 12.223 0.0331 0.8372 2.1723 35021TIP3 H261638 2.256 7.904 12.252 2.0181 1.6842 0.3914 35022TIP3 OH261639 11.880 8.196 3.359 0.4130 -0.6709 0.2732 35022TIP3 H161640 11.890 8.254 3.434 -0.5479 0.3701 -0.3484 35022TIP3 H261641 11.793 8.218 3.324 0.6112 -1.5118 -0.8027 35023TIP3 OH261642 0.712 9.131 10.376 -0.2370 0.0192 -0.1415 35023TIP3 H161643 0.641 9.071 10.356 0.1325 -0.8319 0.9549 35023TIP3 H261644 0.784 9.074 10.406 0.9411 0.8395 -1.2843 35024TIP3 OH261645 4.245 1.135 2.945 -0.3483 0.2444 -0.3796 35024TIP3 H161646 4.288 1.058 2.983 -0.8040 0.8293 1.3812 35024TIP3 H261647 4.256 1.123 2.850 1.6581 -0.7932 -0.0870 35025TIP3 OH261648 7.584 5.759 1.224 -0.3889 -0.7352 0.3941 35025TIP3 H161649 7.677 5.741 1.232 -0.6460 -1.3368 3.0456 35025TIP3 H261650 7.579 5.851 1.198 0.9039 -1.0210 -0.9944 35026TIP3 OH261651 9.960 3.856 2.904 0.2825 -0.4403 -0.8460 35026TIP3 H161652 9.909 3.937 2.915 -1.1568 -1.3600 -0.5350 35026TIP3 H261653 10.045 3.886 2.873 0.8156 1.4381 2.0581 35027TIP3 OH261654 0.524 7.849 10.531 0.0215 0.6530 0.5951 35027TIP3 H161655 0.518 7.756 10.511 2.6460 0.9323 -2.2305 35027TIP3 H261656 0.553 7.853 10.622 -0.7635 -1.2275 0.9641 35028TIP3 OH261657 2.700 10.344 9.540 -0.2194 -0.5053 0.5565 35028TIP3 H161658 2.703 10.427 9.587 0.9606 -1.1138 1.6176 35028TIP3 H261659 2.709 10.367 9.448 -1.2892 0.6261 0.7131 35029TIP3 OH261660 6.595 7.385 12.517 -0.3389 -0.4013 0.0577 35029TIP3 H161661 6.653 7.330 12.570 -0.1053 1.1546 1.5194 35029TIP3 H261662 6.517 7.397 12.571 -0.1468 1.1165 0.0490 35030TIP3 OH261663 2.661 8.773 8.738 -0.4038 0.0786 -0.0661 35030TIP3 H161664 2.682 8.688 8.699 -1.2198 0.5447 -1.6424 35030TIP3 H261665 2.634 8.827 8.663 0.7440 1.9436 0.7978 35031TIP3 OH261666 5.872 2.575 8.559 -0.0190 0.0158 -0.9648 35031TIP3 H161667 5.911 2.638 8.620 -0.2868 0.4545 -1.2440 35031TIP3 H261668 5.852 2.625 8.481 -2.6232 0.2258 -0.2769 35032TIP3 OH261669 4.715 9.886 2.717 -0.0648 0.7865 0.0815 35032TIP3 H161670 4.778 9.826 2.678 -0.9900 -1.4588 1.7854 35032TIP3 H261671 4.703 9.955 2.652 0.0244 -1.5914 -2.6457 35033TIP3 OH261672 10.921 5.513 10.575 -0.1685 0.3034 1.0202 35033TIP3 H161673 10.993 5.460 10.541 -0.5055 0.4806 -0.0043 35033TIP3 H261674 10.886 5.463 10.649 0.8119 0.0814 1.3492 35034TIP3 OH261675 6.142 8.149 0.573 -0.0218 0.1111 0.6442 35034TIP3 H161676 6.074 8.084 0.595 -0.7257 0.5002 -0.3392 35034TIP3 H261677 6.210 8.098 0.529 0.4293 -0.3088 1.7679 35035TIP3 OH261678 2.171 3.438 2.260 0.6324 0.6520 0.1534 35035TIP3 H161679 2.141 3.477 2.342 -0.8026 -1.9199 0.9660 35035TIP3 H261680 2.236 3.373 2.285 -1.6949 -2.0696 -0.2924 35036TIP3 OH261681 9.158 4.572 8.888 -0.0408 0.3701 0.7622 35036TIP3 H161682 9.198 4.494 8.927 0.7849 0.0318 -0.6640 35036TIP3 H261683 9.097 4.604 8.954 -2.8106 -3.2712 0.3216 35037TIP3 OH261684 3.364 5.842 8.850 -0.3430 -1.0405 0.5058 35037TIP3 H161685 3.432 5.850 8.917 -0.2654 1.4101 0.2281 35037TIP3 H261686 3.404 5.789 8.781 1.5901 0.8636 0.0669 35038TIP3 OH261687 8.291 10.221 11.476 -0.4945 -0.0735 -0.4874 35038TIP3 H161688 8.247 10.284 11.533 0.0102 0.8138 -1.0603 35038TIP3 H261689 8.368 10.193 11.526 -0.2280 0.4573 -0.5924 35039TIP3 OH261690 3.906 9.070 2.456 0.3969 -0.4143 0.4284 35039TIP3 H161691 3.893 9.088 2.549 1.4885 -0.0334 0.5130 35039TIP3 H261692 3.990 9.110 2.434 1.1386 -2.2032 -0.2390 35040TIP3 OH261693 11.814 0.212 9.205 -0.1935 -0.1497 -0.4510 35040TIP3 H161694 11.809 0.307 9.220 -0.9508 -0.3833 0.9079 35040TIP3 H261695 11.762 0.174 9.276 1.9995 -1.7047 0.4180 35041TIP3 OH261696 8.308 10.591 12.214 0.3422 -0.2301 -0.4734 35041TIP3 H161697 8.403 10.596 12.207 0.7107 0.5816 3.1534 35041TIP3 H261698 8.281 10.679 12.240 -1.3105 -0.6702 -0.5861 35042TIP3 OH261699 6.589 1.385 2.912 0.1603 -0.2213 0.5467 35042TIP3 H161700 6.619 1.420 2.828 0.9754 -1.3897 0.3310 35042TIP3 H261701 6.666 1.389 2.969 -0.1154 -0.3729 0.9362 35043TIP3 OH261702 2.968 8.721 8.693 0.1269 -0.5523 -0.6584 35043TIP3 H161703 2.892 8.662 8.696 -0.5657 0.3112 2.0865 35043TIP3 H261704 3.039 8.666 8.660 -1.0429 -2.2242 -0.5556 35044TIP3 OH261705 10.022 7.119 3.289 -0.1458 -0.4540 -0.4649 35044TIP3 H161706 10.106 7.123 3.243 -0.5682 -2.3301 -1.4879 35044TIP3 H261707 10.031 7.045 3.348 -1.2448 -1.0139 -0.9730 35045TIP3 OH261708 1.272 4.080 1.668 0.3173 0.0501 -0.4642 35045TIP3 H161709 1.332 4.008 1.690 0.4478 0.2912 -0.0164 35045TIP3 H261710 1.187 4.038 1.660 0.7226 -0.5125 -2.3798 35046TIP3 OH261711 2.172 10.338 0.281 0.1453 -0.0065 -0.3623 35046TIP3 H161712 2.223 10.419 0.279 -1.1803 0.8557 -0.4638 35046TIP3 H261713 2.186 10.303 0.369 2.4776 -0.8576 -1.0208 35047TIP3 OH261714 7.862 5.802 11.387 -0.0318 0.1911 0.1952 35047TIP3 H161715 7.850 5.894 11.365 -1.9858 0.0322 0.4206 35047TIP3 H261716 7.812 5.754 11.320 0.5127 -0.6734 0.3907 35048TIP3 OH261717 10.885 0.807 5.365 0.2731 -0.0889 -0.3272 35048TIP3 H161718 10.819 0.854 5.417 0.7880 0.4028 -0.1167 35048TIP3 H261719 10.870 0.836 5.275 -0.5922 -0.9101 -0.4679 35049TIP3 OH261720 3.183 2.551 4.230 0.3748 -0.1766 -0.5834 35049TIP3 H161721 3.269 2.532 4.192 0.3803 -1.0120 -0.1770 35049TIP3 H261722 3.169 2.481 4.294 0.8335 1.7139 1.7381 35050TIP3 OH261723 0.090 1.512 5.113 -0.0679 -0.6647 0.7060 35050TIP3 H161724 0.133 1.439 5.157 1.5545 -1.1009 -1.4485 35050TIP3 H261725 0.061 1.477 5.029 -1.8469 0.4688 0.7994 35051TIP3 OH261726 6.910 10.013 0.337 0.4821 0.2508 -0.6268 35051TIP3 H161727 6.963 9.958 0.394 -0.3045 0.6491 0.5029 35051TIP3 H261728 6.973 10.048 0.273 1.6272 0.8249 0.7568 35052TIP3 OH261729 9.627 7.416 0.031 0.2519 -0.2743 0.1455 35052TIP3 H161730 9.640 7.323 0.015 1.6277 -0.0911 0.0859 35052TIP3 H261731 9.711 7.447 0.065 -0.6103 0.6650 1.5473 35053TIP3 OH261732 0.670 0.606 3.154 -1.1670 0.2795 0.9219 35053TIP3 H161733 0.585 0.614 3.112 0.2642 0.5597 -2.2043 35053TIP3 H261734 0.711 0.692 3.142 0.5886 -0.6449 -0.2550 35054TIP3 OH261735 3.568 0.441 4.140 0.5526 0.7109 0.2582 35054TIP3 H161736 3.474 0.457 4.146 -0.5175 -3.9017 -0.1173 35054TIP3 H261737 3.600 0.452 4.229 -0.8793 0.0793 0.8902 35055TIP3 OH261738 0.335 5.927 3.615 -0.5793 0.4284 -0.5552 35055TIP3 H161739 0.336 6.009 3.566 2.2931 0.2000 -1.0650 35055TIP3 H261740 0.402 5.938 3.683 -1.1366 -0.9829 0.2736 35056TIP3 OH261741 5.056 7.143 0.069 0.2023 -0.9197 0.3232 35056TIP3 H161742 5.034 7.218 0.126 1.4296 0.4280 -0.8920 35056TIP3 H261743 5.148 7.157 0.047 0.3477 -2.6180 -0.2481 35057TIP3 OH261744 2.187 5.686 3.243 0.0297 -0.1552 0.2471 35057TIP3 H161745 2.227 5.734 3.171 0.7804 -0.9876 0.0848 35057TIP3 H261746 2.245 5.703 3.318 -0.7686 0.7382 0.6794 35058TIP3 OH261747 1.293 7.797 2.451 0.0514 0.5719 -0.8586 35058TIP3 H161748 1.302 7.705 2.428 0.0374 1.1670 -3.6142 35058TIP3 H261749 1.206 7.805 2.489 -0.3855 -0.3945 -1.6173 35059TIP3 OH261750 11.625 11.048 4.512 -0.0403 -0.4457 -0.5077 35059TIP3 H161751 11.685 11.117 4.540 0.2234 -0.0764 -1.8944 35059TIP3 H261752 11.593 11.009 4.593 0.0117 1.1291 0.3138 35060TIP3 OH261753 10.544 10.380 2.406 0.4855 -0.2839 -0.1980 35060TIP3 H161754 10.516 10.429 2.329 -0.7553 -0.5435 0.0722 35060TIP3 H261755 10.625 10.423 2.433 0.5638 0.2503 -1.2303 35061TIP3 OH261756 2.738 5.744 11.847 0.0683 -0.3585 0.0448 35061TIP3 H161757 2.705 5.831 11.871 0.1226 -1.0956 3.2165 35061TIP3 H261758 2.805 5.761 11.781 0.8678 2.1574 1.3786 35062TIP3 OH261759 5.433 2.551 11.667 -0.1244 -0.5029 0.5406 35062TIP3 H161760 5.473 2.464 11.679 -0.4880 -0.6117 0.9958 35062TIP3 H261761 5.345 2.533 11.634 -0.8844 -0.4074 2.3945 35063TIP3 OH261762 0.397 10.538 12.733 0.1554 -0.0993 0.2441 35063TIP3 H161763 0.426 10.453 12.766 -1.6265 -1.2100 -0.9044 35063TIP3 H261764 0.343 10.574 12.803 0.0078 -0.4292 0.3010 35064TIP3 OH261765 8.074 9.992 2.698 0.1344 0.3934 0.1258 35064TIP3 H161766 8.131 9.917 2.710 0.9599 1.0946 0.7256 35064TIP3 H261767 8.123 10.051 2.640 -1.3655 -0.3945 -2.0735 35065TIP3 OH261768 0.002 4.293 0.642 -0.1861 -0.2755 -0.4271 35065TIP3 H161769 0.097 4.305 0.651 -0.1110 -0.5560 -0.8224 35065TIP3 H261770 -0.027 4.267 0.729 0.2570 -1.1852 -0.5323 35066TIP3 OH261771 11.196 8.990 11.567 0.4963 0.6085 0.4042 35066TIP3 H161772 11.179 8.961 11.477 -0.5101 -0.1188 0.8175 35066TIP3 H261773 11.167 9.082 11.568 -0.1294 0.4207 0.1574 35067TIP3 OH261774 9.759 1.039 1.686 -0.7517 -0.4345 0.0172 35067TIP3 H161775 9.854 1.032 1.677 -0.8310 0.4487 -1.7566 35067TIP3 H261776 9.745 1.043 1.781 0.9901 -0.1883 0.3028 35068TIP3 OH261777 7.319 9.166 0.984 0.0359 -0.1105 -0.0171 35068TIP3 H161778 7.239 9.170 1.035 1.4058 -1.4915 2.4174 35068TIP3 H261779 7.338 9.257 0.961 -1.2455 0.4306 0.9588 35069TIP3 OH261780 7.255 9.552 11.217 0.6160 0.1657 0.6553 35069TIP3 H161781 7.291 9.640 11.228 0.0417 0.6416 -0.9366 35069TIP3 H261782 7.331 9.497 11.199 0.6920 1.2763 -3.3840 35070TIP3 OH261783 5.406 8.914 12.595 0.6942 0.2846 -0.7353 35070TIP3 H161784 5.449 8.836 12.631 -0.6434 -0.9059 -1.5993 35070TIP3 H261785 5.313 8.903 12.618 0.5993 2.1722 0.0238 35071TIP3 OH261786 4.750 6.055 2.066 -0.1879 0.3186 0.1049 35071TIP3 H161787 4.733 6.037 2.159 -1.1059 -0.6838 -0.2393 35071TIP3 H261788 4.845 6.051 2.059 -0.0380 1.4187 1.1954 35072TIP3 OH261789 9.999 6.039 12.134 0.2384 0.0738 -0.4485 35072TIP3 H161790 10.088 6.004 12.136 0.2594 0.1458 -0.1264 35072TIP3 H261791 9.957 5.992 12.062 0.5335 0.0365 -0.5989 35073TIP3 OH261792 8.718 9.926 12.386 0.1281 -0.3378 -0.7687 35073TIP3 H161793 8.779 9.882 12.327 0.4296 -1.2141 0.1719 35073TIP3 H261794 8.729 10.019 12.367 -1.4519 -0.6367 -3.7158 35074TIP3 OH261795 0.020 8.783 11.227 -0.0262 -0.5207 -0.2265 35074TIP3 H161796 -0.024 8.781 11.312 -0.3817 1.1515 -0.3239 35074TIP3 H261797 0.107 8.748 11.244 -0.6656 -1.8721 0.4280 35075TIP3 OH261798 1.486 3.780 10.616 -0.3873 -0.7155 0.5245 35075TIP3 H161799 1.423 3.710 10.635 -0.1801 -0.6685 1.4225 35075TIP3 H261800 1.563 3.735 10.581 0.0596 -1.0324 1.8672 35076TIP3 OH261801 9.947 5.104 0.580 -0.3300 -0.5404 0.0782 35076TIP3 H161802 9.905 5.141 0.503 1.4816 -1.5574 -1.4612 35076TIP3 H261803 9.980 5.180 0.628 1.5421 0.0310 -1.9717 35077TIP3 OH261804 8.668 5.840 8.871 0.0108 -0.4906 -0.3028 35077TIP3 H161805 8.724 5.791 8.811 0.5026 -1.9592 1.3051 35077TIP3 H261806 8.724 5.863 8.945 -1.5754 -2.6975 1.7432 35078TIP3 OH261807 9.018 8.880 11.882 0.5351 -0.3112 -0.8595 35078TIP3 H161808 8.979 8.798 11.853 -0.0769 -0.1614 -0.4774 35078TIP3 H261809 9.091 8.895 11.822 0.3076 -0.8498 -1.2726 35079TIP3 OH261810 9.906 2.031 4.394 0.8993 -0.0352 -0.0753 35079TIP3 H161811 9.886 1.993 4.309 -0.6060 -0.2670 0.3675 35079TIP3 H261812 9.995 1.999 4.413 1.0732 -0.3681 -1.3172 35080TIP3 OH261813 7.810 2.710 9.848 -0.3907 0.1863 0.4389 35080TIP3 H161814 7.776 2.625 9.819 -2.5814 1.3172 -0.5003 35080TIP3 H261815 7.903 2.707 9.826 -0.9042 -1.0579 -1.8567 35081TIP3 OH261816 2.313 8.973 0.736 0.2511 0.1184 -0.7495 35081TIP3 H161817 2.357 9.003 0.816 -0.5091 -0.5772 -0.0556 35081TIP3 H261818 2.220 8.979 0.756 0.0562 -2.1036 -0.7931 35082TIP3 OH261819 4.194 2.810 1.817 -0.3328 -0.0086 -0.8447 35082TIP3 H161820 4.289 2.800 1.814 -0.1166 1.4409 0.2473 35082TIP3 H261821 4.170 2.780 1.904 -0.5578 1.7214 -0.2703 35083TIP3 OH261822 10.492 9.638 2.046 0.7028 0.1449 -0.0957 35083TIP3 H161823 10.524 9.555 2.081 0.0755 -0.8814 -1.8772 35083TIP3 H261824 10.558 9.665 1.983 1.1126 1.2462 0.7732 35084TIP3 OH261825 11.646 8.227 0.915 -0.5012 0.0442 0.0096 35084TIP3 H161826 11.712 8.281 0.871 -1.6227 0.6803 -0.9666 35084TIP3 H261827 11.574 8.288 0.932 -0.5261 -0.4351 1.8311 35085TIP3 OH261828 11.453 2.218 11.335 0.0491 0.5570 0.1518 35085TIP3 H161829 11.396 2.141 11.334 -0.1425 0.6273 -2.6133 35085TIP3 H261830 11.414 2.275 11.401 -0.2521 -1.3464 1.7106 35086TIP3 OH261831 4.418 5.231 2.733 0.3479 0.1685 -0.2031 35086TIP3 H161832 4.388 5.191 2.652 2.2040 1.1073 -1.4249 35086TIP3 H261833 4.513 5.220 2.732 0.6129 1.9021 0.8825 35087TIP3 OH261834 6.544 8.294 1.047 0.0026 -0.3892 0.0222 35087TIP3 H161835 6.637 8.309 1.065 -0.1104 1.0039 -0.4538 35087TIP3 H261836 6.536 8.297 0.952 -0.1791 -2.9202 -0.1146 35088TIP3 OH261837 0.587 2.386 9.722 0.1872 -0.6073 -0.3074 35088TIP3 H161838 0.517 2.321 9.733 -0.0510 -0.5680 -1.3982 35088TIP3 H261839 0.580 2.442 9.799 0.7907 -2.2194 0.9831 35089TIP3 OH261840 1.337 3.385 12.506 0.1157 -0.4603 0.3074 35089TIP3 H161841 1.427 3.377 12.536 0.1485 1.2777 0.7666 35089TIP3 H261842 1.333 3.330 12.427 1.5110 -0.7254 0.4009 35090TIP3 OH261843 4.227 11.691 12.157 -0.0070 -0.1962 0.3519 35090TIP3 H161844 4.282 11.658 12.086 -1.3242 -0.1733 -0.7159 35090TIP3 H261845 4.169 11.755 12.115 -0.2513 0.4538 1.6152 35091TIP3 OH261846 4.085 3.174 11.992 0.3744 -0.1777 -0.0422 35091TIP3 H161847 4.027 3.165 12.068 0.8900 0.4464 0.4344 35091TIP3 H261848 4.026 3.196 11.920 -0.2391 -1.7348 -0.0592 35092TIP3 OH261849 3.463 1.303 11.405 -0.0797 -0.1480 -0.2075 35092TIP3 H161850 3.530 1.287 11.472 0.3016 1.0905 -0.2712 35092TIP3 H261851 3.392 1.345 11.452 -0.0381 0.2274 -0.4776 35093TIP3 OH261852 1.566 9.695 1.382 0.3563 -0.0960 0.3370 35093TIP3 H161853 1.634 9.761 1.368 -0.3666 0.3893 -1.0195 35093TIP3 H261854 1.591 9.623 1.324 -0.0063 -0.1230 0.2102 35094TIP3 OH261855 6.528 4.632 9.413 -0.2613 0.5664 -0.0175 35094TIP3 H161856 6.540 4.683 9.333 -0.7299 0.1587 -0.3535 35094TIP3 H261857 6.614 4.591 9.429 -0.3245 0.1735 -0.6467 35095TIP3 OH261858 3.898 3.268 0.817 0.3287 0.2271 0.0117 35095TIP3 H161859 3.951 3.344 0.840 0.8670 -0.4507 1.0819 35095TIP3 H261860 3.825 3.304 0.765 0.9384 1.3694 -0.0817 35096TIP3 OH261861 9.803 10.040 12.706 -0.1917 -0.0186 -0.4740 35096TIP3 H161862 9.859 9.966 12.731 -1.3669 -0.5691 0.6032 35096TIP3 H261863 9.756 10.010 12.629 0.9553 0.4442 -1.3806 35097TIP3 OH261864 1.971 9.153 10.423 0.1951 0.0712 -0.3961 35097TIP3 H161865 1.993 9.064 10.396 1.4678 1.3462 -4.3238 35097TIP3 H261866 2.056 9.198 10.428 -0.5112 1.4383 -0.1302 35098TIP3 OH261867 11.281 3.887 2.954 0.8459 0.2852 -0.0792 35098TIP3 H161868 11.287 3.793 2.933 1.4225 0.4895 -0.8659 35098TIP3 H261869 11.371 3.916 2.960 0.8029 0.0800 3.6808 35099TIP3 OH261870 11.036 0.568 1.944 -1.0438 -0.1552 -0.1526 35099TIP3 H161871 10.964 0.532 1.996 0.8283 0.3806 3.1216 35099TIP3 H261872 11.005 0.654 1.917 -2.5099 -0.9098 -0.9917 35100TIP3 OH261873 1.987 0.952 2.531 0.2572 -0.1801 0.5239 35100TIP3 H161874 1.923 0.974 2.599 -2.5839 -1.7662 -1.4391 35100TIP3 H261875 2.008 0.860 2.547 -0.8489 -0.7317 -0.9432 35101TIP3 OH261876 7.476 11.016 0.527 0.5822 0.0649 0.2671 35101TIP3 H161877 7.522 11.080 0.581 0.2217 -0.4157 1.1693 35101TIP3 H261878 7.535 10.941 0.523 0.6065 0.0973 -0.0123 35102TIP3 OH261879 3.843 2.228 11.257 -0.5157 0.1179 0.0448 35102TIP3 H161880 3.924 2.217 11.306 -0.9135 2.1472 1.2987 35102TIP3 H261881 3.852 2.314 11.215 -1.8006 0.1355 -0.2366 35103TIP3 OH261882 9.206 11.459 5.065 -0.4087 0.3310 0.3181 35103TIP3 H161883 9.262 11.533 5.039 -0.4054 0.5885 1.0168 35103TIP3 H261884 9.121 11.479 5.027 -0.9156 1.6730 2.0161 35104TIP3 OH261885 3.167 6.250 11.189 0.4235 0.5134 -0.3860 35104TIP3 H161886 3.221 6.173 11.170 -0.3696 0.0727 -0.9534 35104TIP3 H261887 3.146 6.285 11.102 -0.3904 0.5259 -0.1913 35105TIP3 OH261888 9.914 10.204 1.226 0.2207 -1.0461 0.1884 35105TIP3 H161889 9.911 10.136 1.293 -1.5766 -0.6539 0.5324 35105TIP3 H261890 9.992 10.182 1.174 -0.6585 -3.7803 -0.1417 35106TIP3 OH261891 4.633 11.570 9.952 0.1417 0.4227 0.8089 35106TIP3 H161892 4.566 11.637 9.968 -1.4638 -1.1031 0.8389 35106TIP3 H261893 4.681 11.602 9.875 -0.2710 1.8055 1.0946 35107TIP3 OH261894 8.154 3.580 9.912 -0.2166 0.2063 0.3690 35107TIP3 H161895 8.180 3.592 10.003 1.4773 4.1626 -0.4204 35107TIP3 H261896 8.061 3.604 9.910 0.2326 2.2232 0.8524 35108TIP3 OH261897 10.816 2.187 0.632 -0.2893 -0.7051 0.2233 35108TIP3 H161898 10.725 2.209 0.613 -0.2456 -0.0316 0.7223 35108TIP3 H261899 10.861 2.198 0.548 -0.5217 -0.1680 0.1597 35109TIP3 OH261900 7.272 9.396 4.308 -0.3548 0.5333 0.2358 35109TIP3 H161901 7.306 9.477 4.348 0.6757 0.4104 -0.3623 35109TIP3 H261902 7.280 9.410 4.214 -2.6161 0.7491 0.0123 35110TIP3 OH261903 2.423 1.380 10.452 -0.2546 -0.5154 0.5497 35110TIP3 H161904 2.428 1.420 10.539 0.8812 2.3656 -0.6877 35110TIP3 H261905 2.488 1.310 10.454 0.0816 -0.1924 1.8728 35111TIP3 OH261906 7.449 3.145 4.471 -0.1503 0.1586 0.5419 35111TIP3 H161907 7.412 3.113 4.388 -0.2399 -0.7043 0.8991 35111TIP3 H261908 7.507 3.216 4.445 0.5532 -0.7054 -0.3828 35112TIP3 OH261909 10.684 0.963 8.466 -0.5894 -0.2484 0.2986 35112TIP3 H161910 10.591 0.984 8.480 -0.4429 0.5752 0.0543 35112TIP3 H261911 10.731 1.041 8.495 -0.0060 -0.4434 -0.1165 35113TIP3 OH261912 0.162 1.652 11.930 -0.2768 -0.2684 0.2458 35113TIP3 H161913 0.231 1.604 11.976 -1.0017 -2.7295 -1.0379 35113TIP3 H261914 0.133 1.719 11.992 0.2820 -2.0140 2.5210 35114TIP3 OH261915 8.386 7.868 2.744 0.1113 0.0899 0.8296 35114TIP3 H161916 8.340 7.839 2.823 1.0299 -1.5141 0.8344 35114TIP3 H261917 8.334 7.834 2.672 -0.2754 0.8302 0.7515 35115TIP3 OH261918 0.822 2.875 4.071 -0.0490 0.3747 0.3036 35115TIP3 H161919 0.773 2.902 4.148 3.2857 -0.5640 2.9653 35115TIP3 H261920 0.914 2.875 4.099 1.2607 -1.1667 -3.3340 35116TIP3 OH261921 3.067 11.631 3.115 0.6824 -0.1519 -0.3222 35116TIP3 H161922 2.998 11.615 3.051 0.9729 -0.9049 -0.4649 35116TIP3 H261923 3.034 11.702 3.170 -1.3394 -2.2069 1.2740 35117TIP3 OH261924 7.528 2.978 10.127 -0.2284 -0.0657 0.4261 35117TIP3 H161925 7.588 2.927 10.073 -0.7741 0.4795 -0.7309 35117TIP3 H261926 7.441 2.959 10.090 -0.6658 0.0020 1.3813 35118TIP3 OH261927 7.777 1.768 2.587 -0.7042 0.4037 -0.6621 35118TIP3 H161928 7.814 1.680 2.590 -1.2344 0.1884 0.8656 35118TIP3 H261929 7.840 1.820 2.538 0.1086 -0.6144 -0.7173 35119TIP3 OH261930 6.982 6.034 1.657 0.1068 0.4600 -0.4490 35119TIP3 H161931 6.999 6.128 1.658 -0.1018 0.5558 2.6621 35119TIP3 H261932 6.887 6.027 1.650 0.1023 0.4796 -0.4038 35120TIP3 OH261933 5.246 11.699 1.230 0.3615 -0.1932 -0.5783 35120TIP3 H161934 5.285 11.784 1.210 2.4515 -1.0098 -0.2539 35120TIP3 H261935 5.239 11.698 1.325 -2.1652 0.5945 -0.6840 35121TIP3 OH261936 5.025 0.310 9.041 0.0656 -0.2650 0.6750 35121TIP3 H161937 5.096 0.253 9.070 -0.5117 -0.3898 1.9012 35121TIP3 H261938 5.020 0.379 9.107 -2.1945 -1.3225 1.7458 35122TIP3 OH261939 4.059 4.201 7.771 -0.0679 -0.2927 0.7038 35122TIP3 H161940 4.103 4.120 7.799 -0.0279 -0.2142 0.8678 35122TIP3 H261941 3.999 4.173 7.702 1.2290 -0.2101 -0.5168 35123TIP3 OH261942 0.935 9.456 4.023 0.2465 0.7438 0.3021 35123TIP3 H161943 1.004 9.471 3.958 0.4951 0.1753 0.4326 35123TIP3 H261944 0.951 9.368 4.056 0.3078 1.1370 1.3662 35124TIP3 OH261945 8.209 9.438 3.633 0.0656 0.2857 0.3370 35124TIP3 H161946 8.183 9.348 3.609 2.8876 -0.3996 -0.5645 35124TIP3 H261947 8.233 9.432 3.725 -0.1566 0.2175 0.3912 35125TIP3 OH261948 4.036 10.524 11.865 0.6818 -0.2298 0.1841 35125TIP3 H161949 4.103 10.591 11.855 -1.1860 1.7605 0.2727 35125TIP3 H261950 4.031 10.509 11.959 -1.1396 2.0608 0.5409 35126TIP3 OH261951 1.426 10.868 10.680 0.3081 -0.0621 -0.1809 35126TIP3 H161952 1.424 10.782 10.721 1.2464 -0.0367 -0.0492 35126TIP3 H261953 1.503 10.911 10.718 -0.0566 0.7739 -0.3574 35127TIP3 OH261954 4.583 8.867 8.718 0.2108 -0.2832 0.1856 35127TIP3 H161955 4.632 8.863 8.800 -0.2522 -0.4148 0.4625 35127TIP3 H261956 4.646 8.843 8.651 0.4080 -0.9076 0.5881 35128TIP3 OH261957 0.349 5.935 11.789 -0.3771 0.2023 -0.1840 35128TIP3 H161958 0.376 5.853 11.831 0.4983 -0.9221 -2.7629 35128TIP3 H261959 0.345 5.998 11.861 0.5010 -1.7079 1.6544 35129TIP3 OH261960 9.266 6.171 1.556 0.0164 0.1151 0.1783 35129TIP3 H161961 9.178 6.195 1.585 0.4143 0.5701 1.0507 35129TIP3 H261962 9.295 6.104 1.618 1.0589 1.4438 1.2045 35130TIP3 OH261963 10.729 6.369 10.718 -0.3356 -0.0346 0.6524 35130TIP3 H161964 10.785 6.447 10.719 0.0583 -0.2932 2.7722 35130TIP3 H261965 10.741 6.333 10.630 0.5076 1.5555 0.0738 35131TIP3 OH261966 8.915 5.892 9.386 -0.4623 0.1015 0.0348 35131TIP3 H161967 8.857 5.829 9.343 -1.2732 0.5360 0.4664 35131TIP3 H261968 8.939 5.849 9.468 -0.8869 0.2770 0.2562 35132TIP3 OH261969 5.735 4.608 4.115 0.2484 0.6622 0.1810 35132TIP3 H161970 5.764 4.554 4.041 1.2639 0.5480 0.6384 35132TIP3 H261971 5.746 4.698 4.084 1.8248 0.6432 0.5656 35133TIP3 OH261972 2.856 3.606 2.111 0.3308 -0.1666 -0.0716 35133TIP3 H161973 2.806 3.650 2.180 0.1183 -0.8958 0.2507 35133TIP3 H261974 2.830 3.514 2.117 0.9681 -0.3905 -0.5505 35134TIP3 OH261975 4.268 0.103 1.590 -0.3902 0.1002 -0.0949 35134TIP3 H161976 4.338 0.157 1.627 -0.2307 0.8906 -1.4786 35134TIP3 H261977 4.212 0.166 1.544 -1.3616 -0.6727 0.0103 35135TIP3 OH261978 5.647 2.663 7.837 -0.2163 0.1498 0.4149 35135TIP3 H161979 5.611 2.735 7.785 -0.3464 -0.7808 -0.8296 35135TIP3 H261980 5.733 2.695 7.866 -0.5173 1.0236 0.3815 35136TIP3 OH261981 10.180 8.548 0.933 -0.1735 0.5142 0.0756 35136TIP3 H161982 10.162 8.592 1.016 -1.3990 0.7070 -0.2759 35136TIP3 H261983 10.270 8.573 0.912 -0.2372 1.3850 0.7806 35137TIP3 OH261984 3.741 9.418 0.972 0.3523 -0.2553 -0.1960 35137TIP3 H161985 3.661 9.471 0.961 0.1724 -0.5589 -0.3639 35137TIP3 H261986 3.810 9.482 0.987 -0.2394 -0.0478 2.0089 35138TIP3 OH261987 8.484 6.983 11.171 0.4486 0.1121 0.5169 35138TIP3 H161988 8.457 6.935 11.250 -1.8904 -0.1692 -0.3523 35138TIP3 H261989 8.420 7.054 11.163 -0.0422 -0.4889 -1.6438 35139TIP3 OH261990 1.583 0.861 11.075 0.3766 -0.0235 -0.7474 35139TIP3 H161991 1.677 0.874 11.069 0.8000 -1.7976 0.9691 35139TIP3 H261992 1.572 0.766 11.086 -1.7674 -0.1364 -2.9487 35140TIP3 OH261993 1.838 4.438 1.456 -0.0064 0.2533 0.1327 35140TIP3 H161994 1.811 4.348 1.439 -1.1102 0.6737 -0.4991 35140TIP3 H261995 1.911 4.431 1.517 -1.3271 -0.9920 1.6454 35141TIP3 OH261996 3.407 9.461 10.845 -0.3897 -0.0480 -0.4337 35141TIP3 H161997 3.369 9.380 10.881 0.2008 0.1084 0.5524 35141TIP3 H261998 3.481 9.431 10.792 -0.7004 -0.2109 -0.7803 35142TIP3 OH261999 9.844 0.855 3.958 -0.3244 0.6011 0.0887 35142TIP3 H162000 9.855 0.795 3.884 -0.5469 0.7128 -0.0347 35142TIP3 H262001 9.836 0.797 4.034 3.3426 0.4631 0.5595 35143TIP3 OH262002 7.723 3.547 2.192 -0.5353 0.3055 0.4068 35143TIP3 H162003 7.681 3.560 2.277 -0.2493 2.4886 0.2501 35143TIP3 H262004 7.717 3.632 2.149 0.7130 -0.3525 -1.1371 35144TIP3 OH262005 3.073 5.008 4.423 -0.1191 -0.0674 -0.0081 35144TIP3 H162006 3.080 4.918 4.457 3.2051 0.2276 0.4274 35144TIP3 H262007 3.072 5.063 4.501 2.9548 0.3965 -0.1581 35145TIP3 OH262008 5.221 2.925 9.439 0.4968 -0.3374 -0.1082 35145TIP3 H162009 5.213 3.018 9.456 -1.7927 -0.5978 0.5380 35145TIP3 H262010 5.191 2.883 9.519 -0.7821 -1.6182 -1.2026 35146TIP3 OH262011 0.625 0.570 11.479 0.1112 -0.3311 -0.0970 35146TIP3 H162012 0.706 0.519 11.471 0.0482 -0.4428 -0.0271 35146TIP3 H262013 0.566 0.532 11.415 -0.1517 -0.7645 0.3954 35147TIP3 OH262014 9.793 4.517 9.998 -0.3946 -0.8252 0.0581 35147TIP3 H162015 9.812 4.498 9.906 -1.8039 -0.2816 -0.3758 35147TIP3 H262016 9.832 4.444 10.046 -0.4511 -1.6136 -1.0536 35148TIP3 OH262017 5.985 0.507 12.584 0.0378 -0.5379 -0.3773 35148TIP3 H162018 5.891 0.488 12.577 0.2305 -1.1407 -1.6387 35148TIP3 H262019 5.989 0.590 12.632 -0.9423 -2.4374 3.3660 35149TIP3 OH262020 10.718 4.407 1.548 0.5331 0.0486 0.2307 35149TIP3 H162021 10.804 4.395 1.508 0.6594 -0.9962 0.7612 35149TIP3 H262022 10.697 4.321 1.586 -2.4843 -0.9992 -3.1878 35150TIP3 OH262023 9.829 8.166 9.050 -0.9247 0.1185 -0.2095 35150TIP3 H162024 9.843 8.222 8.973 1.2351 1.7209 1.2340 35150TIP3 H262025 9.736 8.178 9.071 -1.6112 -0.4745 -2.6022 35151TIP3 OH262026 2.329 8.753 9.081 -0.2773 -0.1658 0.6883 35151TIP3 H162027 2.296 8.707 9.004 -0.7569 0.9833 0.1827 35151TIP3 H262028 2.276 8.833 9.086 1.3566 0.9578 0.7975 35152TIP3 OH262029 0.304 4.386 9.530 0.0268 -0.0081 0.1034 35152TIP3 H162030 0.354 4.443 9.472 0.6815 0.8606 1.4679 35152TIP3 H262031 0.291 4.306 9.479 -0.3392 1.0969 -1.6054 35153TIP3 OH262032 2.222 1.044 9.042 -0.6203 -0.0756 -0.2496 35153TIP3 H162033 2.147 0.985 9.033 -1.6133 1.1491 -0.2659 35153TIP3 H262034 2.275 1.028 8.964 1.0128 -3.4153 1.3370 35154TIP3 OH262035 4.785 9.017 1.641 0.1022 -0.1187 -0.0707 35154TIP3 H162036 4.833 8.937 1.620 -0.4472 -0.3694 -0.3921 35154TIP3 H262037 4.764 9.056 1.556 -2.9721 -1.6351 -0.1447 35155TIP3 OH262038 0.170 8.906 9.197 -0.2063 0.2834 0.3607 35155TIP3 H162039 0.148 8.936 9.108 -0.2079 -1.2536 -0.1904 35155TIP3 H262040 0.174 8.986 9.249 -1.2220 1.1378 -0.8105 35156TIP3 OH262041 5.180 9.028 3.804 0.2179 0.3449 0.4777 35156TIP3 H162042 5.170 9.107 3.752 -0.3093 -0.0358 -0.0181 35156TIP3 H262043 5.092 9.008 3.835 0.5701 0.7430 1.8005 35157TIP3 OH262044 3.773 7.802 0.396 -0.0650 0.2702 -0.1711 35157TIP3 H162045 3.722 7.809 0.315 0.6037 -1.5939 -0.8271 35157TIP3 H262046 3.708 7.800 0.465 -1.1310 -3.2580 -1.0626 35158TIP3 OH262047 11.657 8.699 11.830 0.1230 0.1036 0.6541 35158TIP3 H162048 11.609 8.778 11.855 1.5884 1.6128 -1.0418 35158TIP3 H262049 11.597 8.652 11.772 0.1268 1.2796 -0.3476 35159TIP3 OH262050 11.019 3.847 11.024 0.5816 0.5567 -0.0760 35159TIP3 H162051 10.943 3.896 10.992 0.4288 -0.7011 -1.7456 35159TIP3 H262052 11.077 3.840 10.948 2.1735 1.0544 1.0357 35160TIP3 OH262053 6.564 0.880 0.015 -0.3609 -0.7258 -0.6645 35160TIP3 H162054 6.628 0.817 0.048 1.0074 0.6406 -0.5984 35160TIP3 H262055 6.581 0.960 0.064 -0.6260 0.3211 -2.1893 35161TIP3 OH262056 9.147 4.642 12.046 -0.1957 -0.4062 -1.0753 35161TIP3 H162057 9.068 4.666 12.094 -0.5052 -3.2139 0.0140 35161TIP3 H262058 9.215 4.701 12.080 -1.4033 0.7813 -0.6424 35162TIP3 OH262059 9.153 7.524 0.621 0.8363 -0.0567 -0.0018 35162TIP3 H162060 9.150 7.517 0.717 -0.3004 -0.3407 -0.0364 35162TIP3 H262061 9.165 7.618 0.604 -1.3075 0.3615 0.4420 35163TIP3 OH262062 7.350 6.563 12.768 -0.6474 -0.0548 0.4519 35163TIP3 H162063 7.312 6.576 12.681 -0.4587 -1.8677 0.0525 35163TIP3 H262064 7.403 6.641 12.783 -1.4299 0.7219 -0.6394 35164TIP3 OH262065 0.459 8.627 1.175 0.7957 0.3374 -0.4704 35164TIP3 H162066 0.425 8.696 1.119 -2.2460 -1.4780 -1.0894 35164TIP3 H262067 0.427 8.648 1.263 1.5328 0.6735 -0.2674 35165TIP3 OH262068 1.057 3.792 11.401 0.2155 0.3111 -0.3107 35165TIP3 H162069 1.063 3.699 11.379 -1.8117 0.1787 -0.4420 35165TIP3 H262070 1.111 3.802 11.479 2.9411 -0.3305 -1.9672 35166TIP3 OH262071 0.890 6.286 0.879 0.0650 0.0188 0.4447 35166TIP3 H162072 0.971 6.295 0.829 -0.4147 0.4518 -0.2838 35166TIP3 H262073 0.830 6.347 0.837 -0.3410 0.4424 1.6057 35167TIP3 OH262074 8.541 4.420 10.986 0.1230 0.1493 -0.4392 35167TIP3 H162075 8.479 4.374 10.930 -1.2895 1.8140 -0.3099 35167TIP3 H262076 8.625 4.411 10.941 -0.4941 -0.8282 -1.4259 35168TIP3 OH262077 2.755 4.235 0.310 1.0730 -0.1668 -0.3389 35168TIP3 H162078 2.727 4.198 0.226 1.7558 -0.1914 -0.5629 35168TIP3 H262079 2.674 4.265 0.351 0.6247 -1.0143 -0.5817 35169TIP3 OH262080 3.474 4.769 1.671 -0.2279 0.7303 0.0069 35169TIP3 H162081 3.540 4.838 1.665 -1.9457 2.3345 -2.3267 35169TIP3 H262082 3.479 4.724 1.586 -0.4956 -0.7513 0.7444 35170TIP3 OH262083 6.278 7.674 3.421 0.2412 0.0943 -0.0263 35170TIP3 H162084 6.360 7.717 3.397 1.0727 -0.5259 1.5483 35170TIP3 H262085 6.214 7.704 3.356 1.2791 2.0180 -0.2103 35171TIP3 OH262086 8.684 10.961 9.800 -0.0502 0.7225 -0.0856 35171TIP3 H162087 8.614 10.926 9.855 0.4627 -2.4524 -1.1853 35171TIP3 H262088 8.764 10.944 9.851 0.2980 -0.8696 -1.0795 35172TIP3 OH262089 1.558 11.575 12.089 0.4061 -0.3876 0.0989 35172TIP3 H162090 1.589 11.645 12.147 0.9695 0.7537 -1.4950 35172TIP3 H262091 1.638 11.527 12.065 -0.0421 -1.9870 1.6256 35173TIP3 OH262092 3.380 5.652 1.830 0.6540 0.2308 -0.2368 35173TIP3 H162093 3.317 5.581 1.817 0.4868 0.3354 0.0086 35173TIP3 H262094 3.465 5.612 1.807 0.2386 0.8386 -3.2089 35174TIP3 OH262095 8.324 7.515 9.429 0.3314 -0.0768 0.2579 35174TIP3 H162096 8.308 7.424 9.406 -0.5882 -0.1263 1.0125 35174TIP3 H262097 8.419 7.522 9.439 0.7965 -0.1516 -2.9741 35175TIP3 OH262098 7.744 2.106 9.452 0.0406 -0.2609 0.1326 35175TIP3 H162099 7.799 2.104 9.374 -1.7722 2.0552 -1.3617 35175TIP3 H262100 7.801 2.142 9.520 0.7820 0.7817 -0.9903 35176TIP3 OH262101 7.432 0.392 0.794 -0.1105 0.0112 -0.0899 35176TIP3 H162102 7.518 0.348 0.791 -0.3568 -0.4380 -1.4384 35176TIP3 H262103 7.445 0.474 0.746 0.6411 2.1059 3.3639 35177TIP3 OH262104 5.589 11.242 10.230 0.4648 0.1023 0.3319 35177TIP3 H162105 5.578 11.286 10.314 -1.4192 1.2548 -0.4831 35177TIP3 H262106 5.501 11.224 10.200 1.1320 -1.2642 -0.9374 35178TIP3 OH262107 4.658 6.908 1.075 -0.0626 -0.1403 0.3542 35178TIP3 H162108 4.710 6.965 1.131 0.4992 1.4080 -1.6275 35178TIP3 H262109 4.595 6.867 1.134 0.5766 1.2862 2.1154 35179TIP3 OH262110 10.525 8.437 11.890 -0.3280 0.5610 0.5109 35179TIP3 H162111 10.434 8.409 11.900 -0.0798 -0.0472 1.1540 35179TIP3 H262112 10.549 8.472 11.976 0.7591 -1.5027 1.1040 35180TIP3 OH262113 8.650 4.947 1.944 0.8138 -0.7920 0.0990 35180TIP3 H162114 8.581 5.013 1.948 -0.8350 -2.3269 -1.3219 35180TIP3 H262115 8.714 4.983 1.882 0.8671 0.2252 0.7173 35181TIP3 OH262116 6.856 9.308 9.690 -0.0580 0.4374 0.0446 35181TIP3 H162117 6.790 9.343 9.630 0.1220 0.8971 0.1138 35181TIP3 H262118 6.810 9.300 9.774 0.8031 3.9371 1.0059 35182TIP3 OH262119 11.217 11.627 12.887 -0.0831 -0.1565 0.0619 35182TIP3 H162120 11.153 11.574 12.935 0.7061 -0.1815 1.1230 35182TIP3 H262121 11.168 11.705 12.861 -1.0017 -0.9647 -0.6826 35183TIP3 OH262122 3.003 3.134 8.350 -0.3060 0.2357 -0.3816 35183TIP3 H162123 3.002 3.096 8.438 -1.0637 -0.6823 -0.7739 35183TIP3 H262124 3.016 3.228 8.365 0.8015 -0.0486 0.6478 35184TIP3 OH262125 8.449 6.635 8.951 0.5202 -0.2871 -0.8512 35184TIP3 H162126 8.424 6.553 8.993 0.7907 -0.1341 -0.3830 35184TIP3 H262127 8.433 6.620 8.857 0.4340 -0.8195 -0.7548 35185TIP3 OH262128 7.799 2.557 12.440 -0.0684 -0.3206 -0.4597 35185TIP3 H162129 7.750 2.638 12.450 0.4758 0.4007 -2.9744 35185TIP3 H262130 7.843 2.565 12.355 0.8936 -2.7834 -0.2911 35186TIP3 OH262131 11.284 5.260 3.688 -0.6812 0.2785 0.0015 35186TIP3 H162132 11.345 5.188 3.671 0.9738 1.7493 -0.5833 35186TIP3 H262133 11.211 5.242 3.629 -0.0173 -0.5874 -0.6001 35187TIP3 OH262134 10.550 11.641 11.768 0.3885 0.2031 0.2187 35187TIP3 H162135 10.595 11.577 11.713 -0.4789 -1.2496 1.1264 35187TIP3 H262136 10.544 11.598 11.854 -1.9916 0.6621 0.3413 35188TIP3 OH262137 10.864 5.002 9.896 -0.2096 -0.4975 0.4348 35188TIP3 H162138 10.816 4.920 9.886 0.2830 -0.7478 0.0365 35188TIP3 H262139 10.931 4.999 9.827 -0.2151 0.2594 0.3854 35189TIP3 OH262140 9.624 8.844 2.439 0.2440 -0.1541 0.2402 35189TIP3 H162141 9.707 8.827 2.484 0.6576 0.6131 -0.2118 35189TIP3 H262142 9.644 8.917 2.380 -1.1117 1.0146 1.1821 35190TIP3 OH262143 10.726 10.569 11.849 0.6038 0.5753 -0.1276 35190TIP3 H162144 10.669 10.641 11.875 0.3419 -0.3000 1.9755 35190TIP3 H262145 10.672 10.514 11.793 0.2648 1.1525 -0.3695 35191TIP3 OH262146 2.506 1.450 2.866 0.5673 0.1512 0.4519 35191TIP3 H162147 2.506 1.398 2.785 -2.6824 0.5322 0.0617 35191TIP3 H262148 2.590 1.430 2.908 2.2828 -0.2817 -2.8358 35192TIP3 OH262149 6.749 2.980 10.941 -0.1600 -0.0062 -0.2592 35192TIP3 H162150 6.673 2.933 10.976 0.8991 -0.1614 2.0530 35192TIP3 H262151 6.747 3.065 10.984 -0.0991 0.7573 -1.7142 35193TIP3 OH262152 1.036 4.680 1.151 0.4393 -0.2178 -0.1994 35193TIP3 H162153 1.069 4.767 1.176 -1.2653 0.0467 1.3003 35193TIP3 H262154 1.115 4.627 1.140 1.4478 0.5752 2.4925 35194TIP3 OH262155 4.546 6.125 1.904 -0.5546 -0.5049 0.9121 35194TIP3 H162156 4.617 6.139 1.966 -1.1923 0.4172 1.4707 35194TIP3 H262157 4.546 6.031 1.887 1.1363 -0.4400 0.4674 35195TIP3 OH262158 4.040 0.736 8.868 0.1185 -0.2669 0.0417 35195TIP3 H162159 4.024 0.741 8.962 -0.3443 1.9420 -0.0948 35195TIP3 H262160 3.965 0.688 8.833 -0.7794 0.6710 0.6137 35196TIP3 OH262161 5.078 5.462 0.120 0.6670 0.0369 -0.6272 35196TIP3 H162162 5.061 5.555 0.107 0.0557 0.0077 -0.1336 35196TIP3 H262163 5.019 5.437 0.192 1.4507 -0.5350 -0.1631 35197TIP3 OH262164 7.798 0.441 9.296 -0.0584 -0.4789 -0.3454 35197TIP3 H162165 7.856 0.414 9.225 -0.0866 -0.3782 -0.4081 35197TIP3 H262166 7.774 0.531 9.273 -2.4793 -1.4042 -1.8232 35198TIP3 OH262167 8.928 8.194 9.678 0.1525 -0.4365 0.3491 35198TIP3 H162168 8.847 8.164 9.718 0.0122 -1.4790 -0.6548 35198TIP3 H262169 8.949 8.127 9.613 1.2911 0.3180 -0.0992 35199TIP3 OH262170 3.566 8.147 3.650 0.5823 0.2696 -0.0568 35199TIP3 H162171 3.623 8.071 3.640 1.0997 0.8957 -2.7970 35199TIP3 H262172 3.480 8.115 3.621 0.6627 0.5574 -0.6186 35200TIP3 OH262173 6.861 9.711 0.511 -0.2126 0.3478 -0.0558 35200TIP3 H162174 6.901 9.772 0.572 0.0891 -0.3434 0.4486 35200TIP3 H262175 6.795 9.664 0.563 0.0008 -0.2023 -0.2707 35201TIP3 OH262176 9.562 1.364 10.417 0.6679 0.2745 -0.4236 35201TIP3 H162177 9.632 1.357 10.481 -0.4308 -1.3797 0.6711 35201TIP3 H262178 9.564 1.456 10.389 1.5864 0.8953 1.5055 35202TIP3 OH262179 5.942 2.387 9.788 -0.4274 -0.4240 0.0350 35202TIP3 H162180 6.017 2.446 9.784 0.0064 -1.0057 -0.4365 35202TIP3 H262181 5.890 2.410 9.711 0.8134 -2.0679 -1.3554 35203TIP3 OH262182 5.848 3.858 4.372 0.1197 -0.2885 -0.9905 35203TIP3 H162183 5.864 3.782 4.315 1.2778 -1.0607 0.2846 35203TIP3 H262184 5.775 3.832 4.427 0.1732 -0.2677 -0.9089 35204TIP3 OH262185 8.241 9.704 1.120 -0.6267 -0.6699 -0.2732 35204TIP3 H162186 8.291 9.627 1.147 -0.3440 -0.2473 0.4339 35204TIP3 H262187 8.168 9.708 1.182 -0.8212 -0.5500 -0.5089 35205TIP3 OH262188 5.500 11.882 3.973 0.4317 -0.0918 0.3119 35205TIP3 H162189 5.467 11.794 3.994 1.1718 -1.0924 -2.2906 35205TIP3 H262190 5.422 11.935 3.958 -0.0538 -1.0689 -0.7721 35206TIP3 OH262191 2.416 6.195 2.185 0.2198 -0.5056 -0.6371 35206TIP3 H162192 2.508 6.174 2.200 -0.3774 -2.1503 1.1994 35206TIP3 H262193 2.376 6.112 2.160 -0.9885 -0.1058 -0.1194 35207TIP3 OH262194 6.474 5.137 12.376 0.1703 0.0333 -0.1933 35207TIP3 H162195 6.510 5.139 12.287 0.0203 0.3899 -0.2451 35207TIP3 H262196 6.523 5.067 12.420 1.4683 1.0306 -0.0242 35208TIP3 OH262197 3.433 6.441 0.919 -0.3191 -0.6162 -0.0734 35208TIP3 H162198 3.406 6.356 0.884 1.3778 -1.6824 1.0399 35208TIP3 H262199 3.524 6.427 0.947 0.3218 1.8330 -0.7010 35209TIP3 OH262200 11.360 10.261 8.450 0.0162 -0.1040 -0.4478 35209TIP3 H162201 11.381 10.169 8.464 1.1186 0.2563 0.3758 35209TIP3 H262202 11.291 10.260 8.383 -0.4390 -1.5410 0.0136 35210TIP3 OH262203 3.354 4.712 9.028 0.1307 0.5691 -0.1202 35210TIP3 H162204 3.346 4.793 9.079 3.9178 2.0779 -1.5501 35210TIP3 H262205 3.294 4.724 8.954 -0.1886 1.5678 0.2777 35211TIP3 OH262206 3.164 8.787 2.425 -0.1997 -0.4220 -0.2053 35211TIP3 H162207 3.241 8.814 2.474 -0.2630 -2.2600 0.9846 35211TIP3 H262208 3.090 8.825 2.474 -0.1281 1.5519 -1.4833 35212TIP3 OH262209 3.574 1.767 2.984 0.0604 0.4013 -0.4202 35212TIP3 H162210 3.595 1.838 3.044 1.6369 0.8561 -1.4577 35212TIP3 H262211 3.500 1.800 2.933 -0.4831 0.4982 0.4183 35213TIP3 OH262212 5.245 4.343 0.581 -0.6913 0.4098 -0.1262 35213TIP3 H162213 5.332 4.343 0.540 -0.4813 -0.9401 0.2981 35213TIP3 H262214 5.199 4.269 0.541 -2.0211 1.6718 -1.0654 35214TIP3 OH262215 4.324 10.000 11.102 -0.0945 -0.2959 0.4050 35214TIP3 H162216 4.234 10.001 11.071 0.2711 0.4730 -0.7035 35214TIP3 H262217 4.376 9.976 11.025 0.7998 1.2751 0.4653 35215TIP3 OH262218 8.539 1.988 9.976 -0.5223 0.0347 -0.0501 35215TIP3 H162219 8.548 1.997 10.071 -1.3508 -0.4252 0.0814 35215TIP3 H262220 8.454 2.028 9.956 -3.7343 -5.6006 0.3773 35216TIP3 OH262221 6.663 1.813 11.819 -0.4674 -0.5370 -0.2189 35216TIP3 H162222 6.637 1.883 11.759 -1.3128 -1.0665 -0.4983 35216TIP3 H262223 6.753 1.833 11.842 -0.7897 0.8189 -0.0476 35217TIP3 OH262224 2.922 6.880 3.086 0.1987 0.4669 -0.1941 35217TIP3 H162225 2.871 6.815 3.036 -1.4509 1.8805 -0.4439 35217TIP3 H262226 2.964 6.829 3.155 -0.4042 -0.9815 -0.8413 35218TIP3 OH262227 11.691 10.979 0.981 0.1007 0.2541 0.8039 35218TIP3 H162228 11.784 10.992 0.998 -0.2196 2.3726 1.2980 35218TIP3 H262229 11.675 10.887 1.004 2.4221 -0.8053 -1.2987 35219TIP3 OH262230 0.139 4.686 1.474 -0.1141 -0.5532 0.0990 35219TIP3 H162231 0.201 4.758 1.458 0.3119 -0.9042 0.1496 35219TIP3 H262232 0.166 4.649 1.558 -1.1177 0.0210 0.6909 35220TIP3 OH262233 3.500 11.347 2.357 -0.2177 0.4995 0.5499 35220TIP3 H162234 3.430 11.377 2.299 -0.1019 -0.7095 -0.2394 35220TIP3 H262235 3.580 11.380 2.316 -0.1476 -0.2264 0.0881 35221TIP3 OH262236 0.709 11.838 4.147 0.5006 0.3491 0.0518 35221TIP3 H162237 0.626 11.865 4.185 -0.1936 -0.2774 -0.9632 35221TIP3 H262238 0.769 11.831 4.221 0.1116 2.3622 0.6309 35222TIP3 OH262239 6.915 10.644 8.842 -0.4228 0.0465 0.7132 35222TIP3 H162240 6.847 10.593 8.884 -1.9576 1.2273 -0.2416 35222TIP3 H262241 6.907 10.623 8.749 1.0713 -0.4184 0.6649 35223TIP3 OH262242 3.912 11.483 2.255 0.3522 0.1712 0.0379 35223TIP3 H162243 3.932 11.463 2.163 -1.8610 -0.7711 -0.2893 35223TIP3 H262244 3.830 11.437 2.273 -0.1764 1.7290 2.0022 35224TIP3 OH262245 2.511 9.003 11.734 0.1489 -0.1892 0.1175 35224TIP3 H162246 2.576 8.974 11.798 0.1412 -1.9539 -0.6333 35224TIP3 H262247 2.558 9.004 11.651 -0.4687 -0.2626 -0.2344 35225TIP3 OH262248 10.921 11.760 3.432 -0.6678 0.0125 0.1274 35225TIP3 H162249 10.965 11.772 3.517 0.1914 -1.0908 -0.1275 35225TIP3 H262250 10.941 11.840 3.384 1.7370 -0.7028 -0.2252 35226TIP3 OH262251 6.933 4.161 4.419 -0.5556 0.0010 -0.1074 35226TIP3 H162252 6.896 4.228 4.361 -1.5036 -0.8533 -0.5206 35226TIP3 H262253 6.926 4.200 4.507 -0.5416 0.6807 -0.3970 35227TIP3 OH262254 10.512 10.494 0.461 -0.1244 -0.3062 -0.3289 35227TIP3 H162255 10.594 10.447 0.450 1.1326 1.6049 0.3988 35227TIP3 H262256 10.535 10.586 0.449 -2.5382 0.1769 -2.0414 35228TIP3 OH262257 3.696 7.981 1.108 0.1572 0.0641 0.0438 35228TIP3 H162258 3.648 7.958 1.028 -1.2665 1.1775 0.5403 35228TIP3 H262259 3.759 8.047 1.080 1.2863 -1.2344 -0.5720 35229TIP3 OH262260 0.586 11.110 11.082 -0.0214 -0.4160 -0.5973 35229TIP3 H162261 0.568 11.035 11.138 0.3356 1.8958 2.9213 35229TIP3 H262262 0.669 11.145 11.114 -1.4610 3.0065 -0.1577 35230TIP3 OH262263 9.179 7.743 12.697 -0.6489 0.2873 -0.2268 35230TIP3 H162264 9.256 7.728 12.643 -0.6208 -2.4669 0.3939 35230TIP3 H262265 9.196 7.825 12.742 1.7307 -0.0275 -0.4376 35231TIP3 OH262266 5.579 6.174 2.015 0.0240 -0.2057 0.2553 35231TIP3 H162267 5.622 6.200 2.097 0.8834 -0.0674 -0.2369 35231TIP3 H262268 5.572 6.079 2.020 0.3985 -0.2282 0.3258 35232TIP3 OH262269 11.124 3.127 9.100 -0.1398 0.2910 -0.1705 35232TIP3 H162270 11.186 3.060 9.130 -1.2931 -0.3165 0.9605 35232TIP3 H262271 11.166 3.210 9.124 0.6093 -0.0782 -0.1715 35233TIP3 OH262272 11.025 7.714 0.973 0.1892 0.1452 -0.2495 35233TIP3 H162273 11.026 7.740 1.065 -1.1165 0.5119 -0.3177 35233TIP3 H262274 11.053 7.792 0.925 0.2915 0.1411 -0.1957 35234TIP3 OH262275 1.654 0.251 12.116 -0.3245 -0.1951 -0.2568 35234TIP3 H162276 1.699 0.327 12.079 2.3136 -2.1857 -1.4791 35234TIP3 H262277 1.576 0.242 12.062 0.0172 0.8598 -0.9778 35235TIP3 OH262278 10.856 0.976 2.372 -0.2475 0.1434 0.3214 35235TIP3 H162279 10.804 1.035 2.318 -2.0921 -2.1497 -0.5990 35235TIP3 H262280 10.840 0.889 2.335 0.2533 -1.2711 3.1364 35236TIP3 OH262281 4.427 7.186 11.360 -0.2670 -0.6625 -0.8079 35236TIP3 H162282 4.483 7.144 11.425 0.1965 1.3100 0.1064 35236TIP3 H262283 4.442 7.135 11.280 2.0549 -0.8408 -0.3337 35237TIP3 OH262284 1.248 10.972 1.350 -0.5858 -0.4343 -0.0157 35237TIP3 H162285 1.340 10.952 1.330 -0.9688 -1.2658 -1.0561 35237TIP3 H262286 1.226 11.042 1.289 -0.5701 -0.0350 0.4318 35238TIP3 OH262287 2.176 6.790 4.156 0.1076 -0.4860 -0.1111 35238TIP3 H162288 2.178 6.715 4.097 -1.4568 0.0890 -0.9710 35238TIP3 H262289 2.113 6.766 4.224 1.9282 -1.1619 1.4174 35239TIP3 OH262290 9.912 7.692 3.517 0.4629 0.2647 0.1362 35239TIP3 H162291 9.848 7.738 3.572 0.4127 -0.7109 0.9266 35239TIP3 H262292 9.968 7.646 3.579 -0.5493 -2.1475 -0.6116 35240TIP3 OH262293 11.576 9.624 5.194 -0.2666 -0.0176 0.0798 35240TIP3 H162294 11.583 9.672 5.112 0.4910 0.9081 0.6636 35240TIP3 H262295 11.604 9.535 5.172 2.6924 0.8533 -0.1517 35241TIP3 OH262296 1.310 5.760 3.114 -0.5372 -0.3547 -0.1919 35241TIP3 H162297 1.386 5.753 3.056 1.4312 1.3038 2.0345 35241TIP3 H262298 1.319 5.845 3.157 -1.7356 -1.5606 2.7377 35242TIP3 OH262299 6.488 6.982 12.185 0.1683 -0.5250 0.3817 35242TIP3 H162300 6.403 6.961 12.149 0.3089 0.7872 -0.8223 35242TIP3 H262301 6.471 7.054 12.246 0.5531 0.8506 -1.0539 35243TIP3 OH262302 4.361 1.871 10.258 -0.6192 1.0042 0.1650 35243TIP3 H162303 4.411 1.798 10.292 0.9532 2.2695 0.6807 35243TIP3 H262304 4.312 1.904 10.333 -0.8395 0.8651 0.0827 35244TIP3 OH262305 1.727 1.701 12.742 -0.0025 0.4502 -0.4716 35244TIP3 H162306 1.732 1.787 12.700 0.4847 -0.0531 -1.4885 35244TIP3 H262307 1.757 1.640 12.674 -0.3149 -0.5162 0.2445 35245TIP3 OH262308 6.149 10.172 1.784 -0.0792 0.4013 0.0042 35245TIP3 H162309 6.144 10.121 1.866 1.2410 -0.9562 -0.6964 35245TIP3 H262310 6.212 10.241 1.804 -0.0565 0.3101 0.2637 35246TIP3 OH262311 8.152 5.526 11.694 0.1595 -0.3046 -0.1419 35246TIP3 H162312 8.157 5.587 11.621 -1.0712 0.2165 0.1946 35246TIP3 H262313 8.187 5.444 11.659 0.6463 0.2432 -0.9686 35247TIP3 OH262314 10.914 11.248 4.020 0.4147 -0.5453 0.7846 35247TIP3 H162315 10.837 11.303 4.031 0.7192 -0.1278 0.8495 35247TIP3 H262316 10.879 11.163 3.992 -0.0154 -0.1573 0.1307 35248TIP3 OH262317 8.756 9.841 4.395 0.3252 0.0547 0.1333 35248TIP3 H162318 8.839 9.869 4.357 0.3545 0.5216 0.5453 35248TIP3 H262319 8.736 9.906 4.462 0.1194 -0.6036 0.7203 35249TIP3 OH262320 1.289 4.915 1.564 0.0484 -0.3746 0.6553 35249TIP3 H162321 1.222 4.952 1.506 0.4950 -0.6623 -0.0522 35249TIP3 H262322 1.308 4.986 1.626 0.3912 0.3625 -0.2632 35250TIP3 OH262323 7.732 11.331 3.775 0.2386 0.6410 -0.4988 35250TIP3 H162324 7.653 11.369 3.813 -0.4241 -1.8415 0.8650 35250TIP3 H262325 7.803 11.389 3.803 -0.6245 0.6398 2.0154 35251TIP3 OH262326 3.491 6.354 9.621 0.0803 0.5019 -0.1940 35251TIP3 H162327 3.411 6.309 9.594 -0.6430 2.3059 -1.2362 35251TIP3 H262328 3.562 6.292 9.603 -1.0265 -0.9278 0.2618 35252TIP3 OH262329 6.951 3.949 3.939 -0.1859 0.4762 0.3173 35252TIP3 H162330 6.884 4.010 3.970 -0.7835 -0.5616 1.1449 35252TIP3 H262331 7.034 3.987 3.970 -0.4304 1.4340 -0.1546 35253TIP3 OH262332 3.683 10.611 10.504 -0.5655 0.1471 0.2106 35253TIP3 H162333 3.657 10.597 10.596 -0.9625 -0.3609 0.0268 35253TIP3 H262334 3.630 10.685 10.476 -1.1465 -0.3015 0.1124 35254TIP3 OH262335 10.321 2.357 0.151 -0.0688 -0.0472 -0.2370 35254TIP3 H162336 10.311 2.412 0.228 0.2589 -0.0541 -0.1859 35254TIP3 H262337 10.352 2.416 0.082 2.2877 -0.4957 0.3494 35255TIP3 OH262338 8.766 6.858 0.959 -0.4021 0.3793 0.5207 35255TIP3 H162339 8.734 6.867 1.049 -1.3770 -1.3620 0.3935 35255TIP3 H262340 8.691 6.822 0.911 0.9657 -1.4530 -0.3555 35256TIP3 OH262341 11.145 8.900 10.774 -0.9473 -0.0284 -0.0199 35256TIP3 H162342 11.099 8.817 10.769 -1.0185 0.0522 -0.8396 35256TIP3 H262343 11.176 8.905 10.864 -1.8145 -0.4725 0.3098 35257TIP3 OH262344 8.640 11.786 3.570 0.1049 -0.5800 0.5443 35257TIP3 H162345 8.581 11.775 3.644 1.2317 0.3216 1.6017 35257TIP3 H262346 8.591 11.749 3.496 -1.2825 -0.9589 1.5956 35258TIP3 OH262347 1.263 3.070 0.944 -0.1975 0.2740 0.5979 35258TIP3 H162348 1.300 2.989 0.979 1.4681 0.8305 0.2125 35258TIP3 H262349 1.193 3.093 1.005 -0.7202 -1.4566 0.6816 35259TIP3 OH262350 3.767 10.258 2.858 0.0096 0.0805 0.2291 35259TIP3 H162351 3.689 10.206 2.837 0.3313 -0.5001 0.4356 35259TIP3 H262352 3.837 10.218 2.806 -0.0081 1.1658 -0.6430 35260TIP3 OH262353 1.183 10.074 2.404 -0.1828 0.0360 -0.3788 35260TIP3 H162354 1.130 10.142 2.363 2.0554 2.7050 0.9058 35260TIP3 H262355 1.263 10.070 2.352 0.2316 -0.7684 0.2841 35261TIP3 OH262356 7.744 1.855 2.166 -0.1663 0.0892 0.4352 35261TIP3 H162357 7.750 1.868 2.072 0.1797 -0.4050 0.3875 35261TIP3 H262358 7.656 1.884 2.189 -0.8425 -1.3160 -0.2890 35262TIP3 OH262359 8.124 5.469 2.208 0.6405 -0.2641 -0.0889 35262TIP3 H162360 8.120 5.377 2.183 1.3567 -0.4812 0.5605 35262TIP3 H262361 8.162 5.469 2.296 -1.1373 0.5225 0.7469 35263TIP3 OH262362 5.816 3.451 11.754 -0.8212 0.4028 -0.5453 35263TIP3 H162363 5.742 3.510 11.755 -0.3247 1.1938 2.5192 35263TIP3 H262364 5.793 3.383 11.818 1.0483 0.7239 0.5515 35264TIP3 OH262365 1.947 8.973 1.950 -0.0793 -0.0597 -0.2448 35264TIP3 H162366 1.865 8.926 1.937 -0.8958 0.4092 2.6462 35264TIP3 H262367 1.938 9.053 1.899 -0.8546 -0.6173 -0.9991 35265TIP3 OH262368 5.275 3.157 3.898 -0.4545 0.3164 0.5059 35265TIP3 H162369 5.255 3.151 3.992 0.8897 -0.3992 0.7620 35265TIP3 H262370 5.301 3.069 3.873 0.3509 0.7570 -0.2663 35266TIP3 OH262371 9.082 5.624 1.591 0.2560 0.6290 -0.3992 35266TIP3 H162372 8.990 5.634 1.616 0.4322 -0.5137 0.7945 35266TIP3 H262373 9.129 5.625 1.674 1.2646 0.5862 -0.9650 35267TIP3 OH262374 7.083 4.807 1.926 -0.0646 -0.0014 0.0021 35267TIP3 H162375 7.048 4.882 1.877 -0.7232 0.5391 1.2412 35267TIP3 H262376 7.049 4.731 1.880 -1.6134 0.5039 0.2208 35268TIP3 OH262377 11.340 7.938 3.443 0.0331 0.0899 -0.1663 35268TIP3 H162378 11.392 7.937 3.523 -1.0958 -1.2756 0.5916 35268TIP3 H262379 11.331 7.846 3.419 -1.5685 0.3186 -0.5641 35269TIP3 OH262380 4.539 2.688 2.145 0.9349 0.2427 0.6748 35269TIP3 H162381 4.590 2.623 2.097 1.4175 0.7508 0.4916 35269TIP3 H262382 4.478 2.636 2.198 0.1324 -0.3156 -0.7498 35270TIP3 OH262383 1.198 0.480 3.927 0.0351 0.3378 -0.3723 35270TIP3 H162384 1.214 0.387 3.938 -3.0314 -0.1381 0.9121 35270TIP3 H262385 1.276 0.512 3.881 1.6173 -2.6236 0.0105 35271TIP3 OH262386 2.727 4.750 9.386 -0.5317 -0.3926 0.1681 35271TIP3 H162387 2.647 4.700 9.367 0.1481 -1.2179 -0.5766 35271TIP3 H262388 2.768 4.763 9.300 0.4377 -0.4774 0.6110 35272TIP3 OH262389 6.060 10.384 12.088 0.4312 -0.1047 0.0424 35272TIP3 H162390 6.048 10.302 12.039 -1.0186 -0.6965 1.3226 35272TIP3 H262391 6.151 10.381 12.117 0.1956 -1.6420 0.7088 35273TIP3 OH262392 5.264 11.719 9.547 -0.1718 -0.5092 0.0964 35273TIP3 H162393 5.348 11.737 9.589 -0.3228 -2.6047 1.4365 35273TIP3 H262394 5.208 11.686 9.617 -2.5678 1.9015 -0.5143 35274TIP3 OH262395 8.890 7.974 4.412 -0.3455 -0.4410 0.1305 35274TIP3 H162396 8.819 8.015 4.461 -0.6094 -2.3800 1.5023 35274TIP3 H262397 8.948 7.938 4.479 0.9223 -0.5772 -0.9879 35275TIP3 OH262398 4.590 1.556 9.114 -0.1832 0.1928 0.0844 35275TIP3 H162399 4.651 1.520 9.179 -0.1292 1.0304 0.5115 35275TIP3 H262400 4.647 1.594 9.047 -0.2315 -1.2573 -0.8144 35276TIP3 OH262401 7.030 1.534 1.352 -0.4047 0.0030 0.2337 35276TIP3 H162402 7.029 1.620 1.395 -1.0539 -0.2320 0.7188 35276TIP3 H262403 7.091 1.544 1.279 -0.2458 0.7893 0.4609 35277TIP3 OH262404 3.554 2.113 10.487 0.1666 0.2994 -0.7394 35277TIP3 H162405 3.504 2.096 10.407 -0.1465 1.5070 -0.8165 35277TIP3 H262406 3.589 2.201 10.475 1.0402 0.0609 -0.0105 35278TIP3 OH262407 1.404 1.891 2.853 -0.0233 0.4667 -0.0599 35278TIP3 H162408 1.461 1.959 2.817 1.0112 -0.4456 -0.1986 35278TIP3 H262409 1.340 1.874 2.784 -0.0063 0.9723 -0.2041 35279TIP3 OH262410 7.007 7.668 9.553 0.0139 -1.0719 -0.0360 35279TIP3 H162411 6.943 7.689 9.620 -0.2753 -0.8904 -0.3673 35279TIP3 H262412 7.033 7.753 9.517 1.1331 -1.0661 0.7287 35280TIP3 OH262413 8.294 10.390 2.921 -0.0544 -0.4897 -0.4280 35280TIP3 H162414 8.293 10.481 2.951 -0.3306 -0.9488 1.0330 35280TIP3 H262415 8.318 10.339 2.998 2.6410 -1.4981 -1.7682 35281TIP3 OH262416 5.143 6.026 2.837 1.0354 0.7178 -0.2427 35281TIP3 H162417 5.144 6.083 2.760 -1.6399 1.1512 -0.0636 35281TIP3 H262418 5.193 6.072 2.903 2.5195 0.8121 -1.3827 35282TIP3 OH262419 11.204 1.923 10.342 -0.0472 0.7206 -0.7974 35282TIP3 H162420 11.132 1.923 10.279 -2.2618 1.6696 1.4996 35282TIP3 H262421 11.233 2.014 10.344 0.5335 0.5382 -1.0074 35283TIP3 OH262422 0.063 8.673 3.496 0.3163 -0.6858 -0.1863 35283TIP3 H162423 -0.026 8.708 3.500 1.2384 1.7730 2.0942 35283TIP3 H262424 0.060 8.592 3.546 -0.6514 -0.6049 -0.0936 35284TIP3 OH262425 7.377 0.987 12.505 -0.3308 0.3313 0.2755 35284TIP3 H162426 7.465 1.026 12.501 -0.9498 1.8236 0.6774 35284TIP3 H262427 7.389 0.906 12.556 0.7453 0.6928 0.6245 35285TIP3 OH262428 4.580 6.380 2.353 0.6720 -0.3769 0.2620 35285TIP3 H162429 4.672 6.400 2.372 1.3694 -2.2847 -0.8292 35285TIP3 H262430 4.563 6.298 2.398 0.0469 -0.9315 -0.9177 35286TIP3 OH262431 8.553 1.760 9.814 -0.2771 0.2440 -0.6757 35286TIP3 H162432 8.576 1.843 9.857 0.9848 -1.1424 1.4981 35286TIP3 H262433 8.494 1.717 9.875 1.1523 -1.5714 -0.4882 35287TIP3 OH262434 9.977 10.310 3.138 -0.0258 0.7600 -0.6988 35287TIP3 H162435 9.959 10.259 3.059 2.2397 0.0592 -0.8315 35287TIP3 H262436 10.068 10.338 3.128 0.6851 -0.2187 2.0950 35288TIP3 OH262437 6.024 7.671 12.824 0.1480 0.3046 0.1890 35288TIP3 H162438 6.086 7.673 12.751 0.2868 -1.7109 0.2105 35288TIP3 H262439 6.078 7.655 12.901 -0.0709 1.8280 0.6917 35289TIP3 OH262440 6.262 6.182 10.102 -0.3169 -0.1499 -0.1233 35289TIP3 H162441 6.291 6.111 10.159 -0.9631 -0.4731 -0.1838 35289TIP3 H262442 6.283 6.262 10.151 -1.1315 -0.4287 0.7130 35290TIP3 OH262443 7.062 0.863 1.834 0.0879 0.0018 0.4439 35290TIP3 H162444 7.069 0.899 1.745 1.0216 -2.0324 -0.3618 35290TIP3 H262445 6.982 0.811 1.833 2.3900 -3.9695 -0.8661 35291TIP3 OH262446 6.784 6.374 8.762 0.2471 -0.6987 0.0136 35291TIP3 H162447 6.758 6.464 8.746 2.5472 0.3763 1.7264 35291TIP3 H262448 6.721 6.342 8.827 -1.4347 -0.8794 -1.6173 35292TIP3 OH262449 9.990 7.674 3.946 0.0240 -0.1060 -0.1573 35292TIP3 H162450 9.903 7.691 3.981 -0.7478 -2.0898 -0.9380 35292TIP3 H262451 10.025 7.604 4.001 -0.2027 -1.5175 -1.7114 35293TIP3 OH262452 9.491 6.159 11.784 0.4813 0.0302 0.6496 35293TIP3 H162453 9.522 6.089 11.841 3.6834 0.6644 -0.0948 35293TIP3 H262454 9.495 6.122 11.696 -0.5990 0.2739 0.4915 35294TIP3 OH262455 8.012 9.265 0.128 0.5883 -0.5253 0.2731 35294TIP3 H162456 8.043 9.262 0.219 -0.3690 -0.2519 0.6208 35294TIP3 H262457 8.091 9.257 0.076 1.2388 0.1392 1.1300 35295TIP3 OH262458 10.933 9.493 3.550 0.2842 0.2593 -0.3563 35295TIP3 H162459 11.019 9.524 3.578 0.5369 1.1393 -1.9771 35295TIP3 H262460 10.950 9.449 3.466 -0.6476 -0.8964 0.0224 35296TIP3 OH262461 0.669 6.767 0.381 -0.3244 0.2629 0.1653 35296TIP3 H162462 0.630 6.680 0.366 0.4171 -0.1477 0.6114 35296TIP3 H262463 0.752 6.765 0.334 0.2566 0.3064 1.1716 35297TIP3 OH262464 3.825 6.714 12.640 0.2408 0.8118 -0.0153 35297TIP3 H162465 3.824 6.620 12.658 -1.5559 0.7624 -0.1520 35297TIP3 H262466 3.895 6.726 12.576 0.9246 -0.3301 0.5034 35298TIP3 OH262467 2.550 4.569 4.019 -0.2890 0.2933 0.3153 35298TIP3 H162468 2.483 4.579 3.952 -1.1610 -0.4375 1.0485 35298TIP3 H262469 2.508 4.517 4.088 0.7915 0.4495 1.1283 35299TIP3 OH262470 8.423 3.947 11.785 -0.0987 -0.2364 -0.6124 35299TIP3 H162471 8.451 3.863 11.749 1.3463 0.4867 -1.2540 35299TIP3 H262472 8.497 3.976 11.839 -0.8031 0.3732 0.0600 35300TIP3 OH262473 1.647 0.955 10.712 0.0730 0.4897 -0.5925 35300TIP3 H162474 1.629 0.962 10.806 -1.1089 0.5757 -0.8066 35300TIP3 H262475 1.657 1.046 10.683 -1.2128 0.5739 -0.8315 35301TIP3 OH262476 5.294 5.031 10.821 -0.7884 -0.8070 -0.4873 35301TIP3 H162477 5.377 5.015 10.777 -0.7294 -1.4179 -0.1652 35301TIP3 H262478 5.299 5.122 10.849 -0.5542 -0.6072 -1.1550 35302TIP3 OH262479 2.074 9.493 0.828 -0.2027 -0.2386 -0.5301 35302TIP3 H162480 2.140 9.424 0.837 0.0752 -0.0651 -1.1653 35302TIP3 H262481 2.028 9.493 0.912 -1.5824 -2.5874 -1.2026 35303TIP3 OH262482 3.265 2.695 11.470 -0.2108 -0.1900 -0.4830 35303TIP3 H162483 3.194 2.740 11.423 1.0194 -1.7937 -4.2117 35303TIP3 H262484 3.244 2.602 11.462 1.1469 -0.6014 0.4224 35304TIP3 OH262485 10.575 2.902 0.291 0.3702 -0.5431 -0.0551 35304TIP3 H162486 10.535 2.820 0.261 1.5960 -0.3961 -2.3667 35304TIP3 H262487 10.521 2.930 0.365 -0.7486 -2.8483 0.0711 35305TIP3 OH262488 5.879 3.396 2.925 -0.0849 0.0557 0.3624 35305TIP3 H162489 5.866 3.374 3.017 1.1974 1.2433 0.8661 35305TIP3 H262490 5.790 3.398 2.887 -0.6120 -0.5384 1.5420 35306TIP3 OH262491 6.758 1.571 12.531 -0.8511 -0.2527 -0.3825 35306TIP3 H162492 6.743 1.479 12.552 -1.2772 -0.1411 -0.1947 35306TIP3 H262493 6.844 1.591 12.569 0.8645 -1.4645 -3.2265 35307TIP3 OH262494 10.529 10.787 9.092 -0.2317 -0.7484 -0.4700 35307TIP3 H162495 10.607 10.744 9.057 -0.9856 -1.2918 -1.5438 35307TIP3 H262496 10.501 10.846 9.022 -0.8591 -0.6755 -0.1615 35308TIP3 OH262497 7.173 7.371 4.194 0.4314 -0.5050 0.3309 35308TIP3 H162498 7.125 7.361 4.112 0.7997 0.9599 -0.0976 35308TIP3 H262499 7.146 7.296 4.247 -1.2289 -0.4990 -0.4294 35309TIP3 OH262500 5.444 3.774 4.392 -0.4949 -0.2958 -0.6463 35309TIP3 H162501 5.375 3.778 4.459 -0.5242 0.6964 -0.7252 35309TIP3 H262502 5.408 3.717 4.324 -1.9418 1.5057 -1.4589 35310TIP3 OH262503 4.054 5.231 3.055 -0.3434 -0.4120 0.2178 35310TIP3 H162504 4.076 5.155 3.002 0.6327 -0.2433 0.3482 35310TIP3 H262505 3.961 5.245 3.041 -0.5474 -1.6647 0.2390 35311TIP3 OH262506 4.226 9.316 11.096 -0.4211 0.4259 -0.2547 35311TIP3 H162507 4.157 9.363 11.144 0.9491 0.5981 1.6737 35311TIP3 H262508 4.254 9.248 11.157 0.1688 -0.5493 -1.5727 35312TIP3 OH262509 0.026 8.702 4.141 -0.8758 0.2835 0.1613 35312TIP3 H162510 0.006 8.636 4.207 0.4035 0.4898 0.7696 35312TIP3 H262511 0.071 8.771 4.189 0.0646 0.4435 -0.9271 35313TIP3 OH262512 6.728 5.446 1.099 -0.1175 0.2279 -0.7907 35313TIP3 H162513 6.712 5.538 1.121 0.9810 0.0358 1.1002 35313TIP3 H262514 6.667 5.398 1.155 -1.2394 -0.2313 -2.3316 35314TIP3 OH262515 6.971 0.388 2.086 0.6229 -0.4152 0.2032 35314TIP3 H162516 6.967 0.434 2.002 1.0326 1.0798 0.9754 35314TIP3 H262517 6.880 0.370 2.109 0.3655 1.2151 0.5183 35315TIP3 OH262518 4.562 7.589 4.203 0.1137 0.2739 0.1524 35315TIP3 H162519 4.638 7.575 4.147 0.4154 0.9629 0.3827 35315TIP3 H262520 4.553 7.684 4.209 0.6348 0.2594 1.9829 35316TIP3 OH262521 7.896 8.316 0.257 0.2394 -0.3409 -0.5644 35316TIP3 H162522 7.923 8.262 0.182 0.5801 -0.0016 -0.6869 35316TIP3 H262523 7.854 8.392 0.217 0.7595 0.0257 -0.4268 35317TIP3 OH262524 0.143 8.961 12.478 0.2367 -0.2471 0.1394 35317TIP3 H162525 0.069 9.014 12.509 0.3784 0.4246 -0.6384 35317TIP3 H262526 0.129 8.954 12.384 1.2838 0.0861 -0.0541 35318TIP3 OH262527 6.029 0.218 1.003 -0.3866 -0.3637 0.2505 35318TIP3 H162528 6.081 0.187 0.929 1.3459 -1.2414 1.7507 35318TIP3 H262529 5.956 0.156 1.009 0.2329 -1.1248 0.0955 35319TIP3 OH262530 9.069 4.724 10.530 -0.8985 -1.0118 -0.2594 35319TIP3 H162531 9.024 4.713 10.614 0.3562 0.4942 0.6760 35319TIP3 H262532 9.162 4.711 10.550 -0.5459 -0.3735 -1.3494 35320TIP3 OH262533 8.318 7.657 0.149 0.0345 0.0541 0.5262 35320TIP3 H162534 8.381 7.667 0.221 1.6917 -1.1019 -0.6987 35320TIP3 H262535 8.240 7.620 0.191 -0.8198 3.6426 2.5008 35321TIP3 OH262536 11.123 1.799 0.660 0.0608 0.0103 0.0787 35321TIP3 H162537 11.184 1.814 0.588 0.0641 1.5978 0.3787 35321TIP3 H262538 11.111 1.704 0.661 2.0530 -0.2979 -0.3621 35322TIP3 OH262539 2.540 6.309 12.377 0.0668 -0.5218 0.3523 35322TIP3 H162540 2.501 6.392 12.404 -0.2999 -0.8441 0.8314 35322TIP3 H262541 2.590 6.330 12.298 -0.4700 0.0451 0.1582 35323TIP3 OH262542 6.977 7.446 12.564 0.0976 -0.0554 -0.0477 35323TIP3 H162543 7.019 7.396 12.634 0.4159 -0.9344 -0.8417 35323TIP3 H262544 7.037 7.519 12.548 -0.2060 0.4250 0.8935 35324TIP3 OH262545 2.013 4.721 11.212 -0.3790 -0.9880 -0.3862 35324TIP3 H162546 2.085 4.777 11.239 0.3676 -1.9714 -0.2816 35324TIP3 H262547 1.937 4.756 11.259 0.1561 -0.3340 0.0132 35325TIP3 OH262548 1.303 5.723 0.153 -0.1071 0.5113 -0.5530 35325TIP3 H162549 1.349 5.758 0.229 -1.4787 -0.5120 0.8325 35325TIP3 H262550 1.261 5.799 0.113 -0.2986 0.9266 0.4137 35326TIP3 OH262551 0.486 7.156 0.228 0.3557 0.6218 -0.0309 35326TIP3 H162552 0.402 7.186 0.193 0.5093 -1.4612 -2.4789 35326TIP3 H262553 0.464 7.102 0.303 -0.5059 0.1636 -0.6062 35327TIP3 OH262554 1.756 0.945 2.661 -0.1608 -0.4605 -0.8594 35327TIP3 H162555 1.667 0.922 2.633 -0.4236 1.0713 -1.4026 35327TIP3 H262556 1.750 0.955 2.756 -0.6944 0.1300 -0.9514 35328TIP3 OH262557 7.537 6.433 1.560 -0.4568 0.1013 -0.3621 35328TIP3 H162558 7.485 6.381 1.621 0.1641 -0.6764 -0.4640 35328TIP3 H262559 7.493 6.424 1.476 -2.7040 3.1444 0.3346 35329TIP3 OH262560 10.134 6.065 3.016 0.5740 0.0033 0.3466 35329TIP3 H162561 10.214 6.019 2.989 0.9107 0.7644 0.0061 35329TIP3 H262562 10.070 6.043 2.948 1.0140 0.7913 -0.3416 35330TIP3 OH262563 9.169 4.063 2.428 -0.3582 -0.9878 0.2239 35330TIP3 H162564 9.157 4.054 2.333 -1.4143 1.2591 0.0805 35330TIP3 H262565 9.201 4.153 2.440 -1.1997 -0.8879 2.0582 35331TIP3 OH262566 10.081 10.048 0.457 0.5911 0.9015 -0.1125 35331TIP3 H162567 9.994 10.058 0.497 0.5948 1.9444 -0.3364 35331TIP3 H262568 10.095 10.130 0.410 0.3729 -0.4469 -2.7116 35332TIP3 OH262569 1.448 9.426 0.915 -0.2253 -0.5728 0.0361 35332TIP3 H162570 1.369 9.475 0.893 -0.3454 -0.6398 0.3106 35332TIP3 H262571 1.476 9.387 0.833 0.6550 1.0573 -0.4929 35333TIP3 OH262572 3.505 2.889 0.251 0.0928 -0.1682 0.1377 35333TIP3 H162573 3.435 2.935 0.298 0.2499 -0.0818 0.2872 35333TIP3 H262574 3.467 2.804 0.230 -0.8416 0.6418 -1.7270 35334TIP3 OH262575 6.744 7.149 2.499 0.1087 0.0299 -0.2158 35334TIP3 H162576 6.781 7.235 2.477 -1.0364 0.4024 -0.7790 35334TIP3 H262577 6.661 7.147 2.452 -0.7410 -0.6397 1.2700 35335TIP3 OH262578 4.866 4.465 0.965 0.0818 -0.8987 0.3116 35335TIP3 H162579 4.950 4.422 0.977 0.1211 -0.1759 3.4260 35335TIP3 H262580 4.887 4.549 0.923 0.8641 -0.8400 0.8142 35336TIP3 OH262581 9.215 5.400 3.892 0.6688 -0.1586 0.0540 35336TIP3 H162582 9.175 5.315 3.907 3.0714 -1.2382 0.9008 35336TIP3 H262583 9.179 5.456 3.961 1.0160 -1.2572 1.1796 35337TIP3 OH262584 2.023 4.569 10.322 0.6119 0.5228 0.6056 35337TIP3 H162585 1.970 4.544 10.397 -1.9964 0.6830 -1.0626 35337TIP3 H262586 2.067 4.489 10.295 -1.5805 -0.5476 -0.0196 35338TIP3 OH262587 3.727 1.305 0.789 -0.2698 0.3477 0.5629 35338TIP3 H162588 3.719 1.381 0.847 -0.7301 1.5521 -1.0041 35338TIP3 H262589 3.811 1.317 0.746 -0.7169 0.4215 -0.2981 35339TIP3 OH262590 11.620 8.825 12.953 0.2715 -0.0577 -0.3235 35339TIP3 H162591 11.667 8.809 12.871 -0.0350 1.8987 -0.9398 35339TIP3 H262592 11.686 8.811 13.022 0.8232 -0.6681 -0.9578 35340TIP3 OH262593 8.748 8.907 2.981 -1.0859 0.1114 -0.1579 35340TIP3 H162594 8.725 8.819 2.952 -1.3124 -0.1135 0.6669 35340TIP3 H262595 8.843 8.912 2.971 -1.2582 0.4164 -1.8940 35341TIP3 OH262596 3.356 7.250 4.483 -0.1470 0.7143 -0.7264 35341TIP3 H162597 3.394 7.229 4.569 1.5377 0.1992 -1.5540 35341TIP3 H262598 3.330 7.342 4.491 2.3116 1.4720 -0.3914 35342TIP3 OH262599 5.015 2.453 5.041 -0.3614 -0.2307 0.1766 35342TIP3 H162600 5.078 2.403 4.989 -0.5839 1.5320 -1.9246 35342TIP3 H262601 4.958 2.494 4.977 -1.4427 1.0847 1.8896 35343TIP3 OH262602 3.415 3.648 8.655 0.0713 0.5081 -0.2203 35343TIP3 H162603 3.435 3.727 8.605 1.0486 0.7970 0.5988 35343TIP3 H262604 3.501 3.611 8.677 -0.3677 -0.4537 -0.0756 35344TIP3 OH262605 5.307 2.239 0.685 0.0895 0.1012 0.8841 35344TIP3 H162606 5.381 2.240 0.623 1.4709 -0.7221 2.4378 35344TIP3 H262607 5.239 2.290 0.641 1.7683 1.3892 -0.4014 35345TIP3 OH262608 6.811 9.880 11.770 0.2561 -0.1775 0.2967 35345TIP3 H162609 6.883 9.927 11.813 0.9943 -1.4199 0.4828 35345TIP3 H262610 6.737 9.941 11.772 0.8228 0.5005 1.6262 35346TIP3 OH262611 1.374 7.574 10.715 -0.3131 -0.5257 -0.2011 35346TIP3 H162612 1.286 7.544 10.738 -1.2867 2.4442 0.3557 35346TIP3 H262613 1.366 7.608 10.626 -0.2239 1.3025 0.4456 35347TIP3 OH262614 4.663 7.530 2.239 0.4046 0.0385 -0.0453 35347TIP3 H162615 4.605 7.543 2.164 -0.8123 -0.8529 0.6851 35347TIP3 H262616 4.702 7.616 2.255 -1.9452 1.0994 0.3969 35348TIP3 OH262617 10.593 6.941 0.028 -0.6181 0.2540 -0.4401 35348TIP3 H162618 10.601 7.027 -0.012 -1.9972 0.0160 -1.3047 35348TIP3 H262619 10.602 6.957 0.122 1.7648 0.9433 -0.7074 35349TIP3 OH262620 11.336 0.873 0.214 0.2652 -0.6441 -0.0772 35349TIP3 H162621 11.428 0.850 0.208 0.1648 -1.0931 0.1045 35349TIP3 H262622 11.328 0.922 0.296 0.4146 -0.2404 -0.2981 35350TIP3 OH262623 4.588 0.836 12.226 0.0286 -0.0799 0.2730 35350TIP3 H162624 4.596 0.765 12.163 0.1204 1.1972 -1.2211 35350TIP3 H262625 4.506 0.819 12.272 -0.4342 -0.6374 -0.7355 35351TIP3 OH262626 4.029 0.270 2.620 -0.4597 0.0842 -0.0649 35351TIP3 H162627 3.937 0.248 2.633 -0.0360 -2.1717 -0.4468 35351TIP3 H262628 4.049 0.240 2.532 0.5316 1.0121 -0.1803 35352TIP3 OH262629 11.130 2.368 2.822 0.1947 0.3387 -0.2775 35352TIP3 H162630 11.129 2.461 2.801 0.2257 0.5138 0.4805 35352TIP3 H262631 11.193 2.330 2.761 0.9826 0.9858 0.1238 35353TIP3 OH262632 2.122 3.816 3.041 -0.0303 -0.5727 0.0448 35353TIP3 H162633 2.166 3.862 3.112 0.9958 -1.0860 -0.2341 35353TIP3 H262634 2.056 3.762 3.084 -0.6986 0.5189 0.4383 35354TIP3 OH262635 9.494 2.931 3.256 0.8779 -0.5378 0.2720 35354TIP3 H162636 9.463 3.014 3.219 0.2781 -1.3230 -1.0772 35354TIP3 H262637 9.585 2.925 3.228 0.8543 -0.4328 0.1703 35355TIP3 OH262638 8.382 3.830 11.424 -0.0924 0.2930 0.3049 35355TIP3 H162639 8.304 3.778 11.443 0.7021 -0.1875 2.5063 35355TIP3 H262640 8.420 3.789 11.346 -1.4111 -0.1687 -0.1139 35356TIP3 OH262641 2.952 8.199 9.381 -0.3335 0.3644 -0.2754 35356TIP3 H162642 3.009 8.122 9.388 -1.6487 -0.5444 1.3236 35356TIP3 H262643 2.867 8.163 9.353 -1.2166 1.0410 1.3543 35357TIP3 OH262644 0.699 2.968 4.616 0.0885 -0.6495 0.2895 35357TIP3 H162645 0.610 2.974 4.582 -0.1631 1.3163 1.1759 35357TIP3 H262646 0.692 2.908 4.690 -0.5378 -0.3563 0.4718 35358TIP3 OH262647 2.711 5.772 4.017 -0.7698 -0.3290 -0.2558 35358TIP3 H162648 2.643 5.796 4.080 -0.0830 -0.2944 0.4840 35358TIP3 H262649 2.793 5.790 4.062 -0.2455 0.9608 -1.6280 35359TIP3 OH262650 6.916 7.373 8.963 -0.3142 -0.0818 0.7585 35359TIP3 H162651 6.945 7.291 9.003 0.8255 0.5310 1.2700 35359TIP3 H262652 6.889 7.427 9.038 -1.2478 -0.0562 0.4105 35360TIP3 OH262653 5.893 1.328 11.945 0.4044 -0.4887 -0.2710 35360TIP3 H162654 5.824 1.373 11.896 -0.3130 -1.8453 -0.5332 35360TIP3 H262655 5.952 1.294 11.878 -0.1877 -1.7227 -0.1836 35361TIP3 OH262656 7.905 6.517 2.170 0.9670 0.1875 -0.7597 35361TIP3 H162657 7.955 6.587 2.212 1.6945 -0.0919 -1.1281 35361TIP3 H262658 7.874 6.556 2.088 -0.7523 0.8435 0.1574 35362TIP3 OH262659 4.447 0.283 1.411 -0.3276 -0.0942 -0.4345 35362TIP3 H162660 4.384 0.352 1.430 -0.1418 -0.1507 0.4044 35362TIP3 H262661 4.407 0.234 1.339 -0.6808 0.5948 -0.7167 35363TIP3 OH262662 5.367 11.019 1.683 -0.2675 -0.4752 0.5249 35363TIP3 H162663 5.274 11.000 1.669 0.0207 -2.4569 0.8941 35363TIP3 H262664 5.411 10.979 1.608 0.1849 2.5010 -0.9182 35364TIP3 OH262665 5.561 1.429 4.030 -0.0685 0.4907 -0.3355 35364TIP3 H162666 5.528 1.462 4.114 -0.2580 2.6913 -1.1913 35364TIP3 H262667 5.635 1.487 4.010 1.6021 -1.5893 -0.5477 35365TIP3 OH262668 4.886 0.943 3.073 -0.0747 0.2613 -0.8635 35365TIP3 H162669 4.962 0.986 3.112 0.3885 -0.0933 -1.3588 35365TIP3 H262670 4.825 1.014 3.053 0.2799 0.5862 -0.7926 35366TIP3 OH262671 11.211 9.255 12.902 0.4122 -0.6116 0.3082 35366TIP3 H162672 11.221 9.322 12.970 -0.9343 -0.2760 0.2117 35366TIP3 H262673 11.278 9.190 12.921 1.9402 0.8781 0.2574 35367TIP3 OH262674 8.035 6.407 1.458 -0.6537 0.4253 0.6323 35367TIP3 H162675 8.024 6.329 1.512 2.4813 -0.5336 0.0978 35367TIP3 H262676 8.001 6.478 1.511 1.8516 -0.5180 3.8325 35368TIP3 OH262677 1.981 8.618 2.146 -0.4365 0.0961 -0.1384 35368TIP3 H162678 1.963 8.706 2.180 -0.0189 1.2058 -2.5968 35368TIP3 H262679 1.898 8.589 2.109 -0.1956 0.1506 -0.7400 35369TIP3 OH262680 1.469 9.072 3.243 -0.0566 0.1818 0.3052 35369TIP3 H162681 1.493 9.143 3.303 -2.6801 0.6878 0.8822 35369TIP3 H262682 1.460 8.996 3.300 -2.4373 0.6367 0.6447 35370TIP3 OH262683 5.412 1.000 1.326 -0.0731 0.0937 -0.3181 35370TIP3 H162684 5.350 1.055 1.277 0.5353 0.2370 -0.9382 35370TIP3 H262685 5.394 1.021 1.418 -0.4683 0.6545 -0.5130 35371TIP3 OH262686 8.884 3.492 12.472 -0.2994 0.0581 -0.1742 35371TIP3 H162687 8.966 3.517 12.514 -0.1275 -0.1954 -0.3619 35371TIP3 H262688 8.909 3.436 12.399 -0.4087 2.2878 -2.0503 35372TIP3 OH262689 3.607 3.887 0.969 0.4701 -0.5183 0.3653 35372TIP3 H162690 3.563 3.871 1.052 -1.1169 1.7321 0.0595 35372TIP3 H262691 3.613 3.982 0.963 0.2729 -0.5969 -2.2146 35373TIP3 OH262692 2.541 1.707 0.696 -0.0079 -0.2281 0.1797 35373TIP3 H162693 2.487 1.710 0.617 -1.6788 1.3696 1.3089 35373TIP3 H262694 2.548 1.614 0.717 -0.5702 -0.5932 -1.1623 35374TIP3 OH262695 6.966 3.389 10.687 0.2929 -0.1008 0.1495 35374TIP3 H162696 6.935 3.479 10.690 0.8487 0.0791 0.5247 35374TIP3 H262697 6.985 3.366 10.778 1.6124 -0.0777 -0.0945 35375TIP3 OH262698 4.336 5.748 4.543 -0.0186 0.1344 0.1468 35375TIP3 H162699 4.273 5.733 4.473 0.6487 0.4628 -0.5378 35375TIP3 H262700 4.378 5.663 4.556 0.4476 0.2714 -0.4430 35376TIP3 OH262701 2.841 2.812 1.392 0.1021 0.1636 0.5009 35376TIP3 H162702 2.800 2.726 1.383 0.7015 -0.0061 -0.8710 35376TIP3 H262703 2.823 2.856 1.310 0.9259 0.8533 0.6702 35377TIP3 OH262704 11.022 5.052 10.675 -0.5830 0.3792 -0.1142 35377TIP3 H162705 10.931 5.064 10.701 -0.2930 -0.4998 1.4080 35377TIP3 H262706 11.043 4.962 10.700 0.5250 0.3755 -1.0006 35378TIP3 OH262707 1.692 7.860 3.222 0.1166 0.0871 0.3116 35378TIP3 H162708 1.750 7.911 3.278 0.0735 1.2676 -0.6828 35378TIP3 H262709 1.604 7.890 3.244 0.0332 -0.0978 0.2369 35379TIP3 OH262710 1.463 4.406 11.316 -0.1300 0.8646 0.5069 35379TIP3 H162711 1.477 4.349 11.241 -0.1607 0.1975 0.9971 35379TIP3 H262712 1.547 4.450 11.329 0.6090 -0.7415 1.4781 35380TIP3 OH262713 9.954 7.671 2.082 -0.2062 -0.1108 0.8256 35380TIP3 H162714 9.973 7.765 2.082 0.9128 -0.2562 -1.5226 35380TIP3 H262715 10.040 7.630 2.074 -0.8134 -1.2035 -0.6606 35381TIP3 OH262716 0.633 5.118 1.445 -0.3756 -0.5605 0.2350 35381TIP3 H162717 0.606 5.076 1.526 0.8798 -2.2741 -0.1680 35381TIP3 H262718 0.705 5.064 1.413 0.7455 1.4382 -0.8058 35382TIP3 OH262719 8.978 4.652 9.090 -0.3731 -0.0371 0.5230 35382TIP3 H162720 8.964 4.733 9.139 -0.9346 -0.4135 1.0090 35382TIP3 H262721 8.900 4.644 9.034 -0.3153 -0.2324 0.4665 35383TIP3 OH262722 6.043 9.145 3.017 -0.2341 -0.0888 0.3875 35383TIP3 H162723 6.108 9.170 3.083 -0.9304 2.5631 0.2054 35383TIP3 H262724 5.970 9.205 3.032 -1.5719 -1.2973 -1.0389 35384TIP3 OH262725 0.130 7.775 11.445 0.3604 -0.2099 -0.2088 35384TIP3 H162726 0.175 7.857 11.467 -1.3586 1.0889 -1.2615 35384TIP3 H262727 0.063 7.766 11.512 -0.1008 -0.2181 -0.6698 35385TIP3 OH262728 9.793 9.609 0.562 -0.6801 -0.4385 -0.3397 35385TIP3 H162729 9.738 9.553 0.507 -1.5813 0.9372 -0.8781 35385TIP3 H262730 9.780 9.574 0.651 0.3386 -2.3081 -0.8716 35386TIP3 OH262731 1.788 3.867 12.405 0.2259 -0.6016 -0.0353 35386TIP3 H162732 1.738 3.898 12.330 -2.3598 0.5272 1.9795 35386TIP3 H262733 1.876 3.901 12.392 -0.0556 -0.6954 -2.6343 35387TIP3 OH262734 7.019 11.027 11.959 0.4270 -0.4341 -0.1667 35387TIP3 H162735 6.959 11.014 11.885 1.3506 1.1526 -1.2637 35387TIP3 H262736 6.983 11.102 12.006 0.5144 -0.6757 0.2805 35388TIP3 OH262737 10.515 0.697 1.278 -0.0738 0.2295 -0.0732 35388TIP3 H162738 10.532 0.789 1.300 2.8122 0.0766 -1.2346 35388TIP3 H262739 10.553 0.647 1.350 -1.2865 -0.1104 0.3584 35389TIP3 OH262740 6.413 2.961 12.243 -0.7986 0.5105 -0.4260 35389TIP3 H162741 6.353 2.991 12.174 -0.6915 -0.2142 -0.8502 35389TIP3 H262742 6.360 2.902 12.297 -0.3519 -0.5587 -1.1158 35390TIP3 OH262743 8.684 3.774 11.850 0.0107 -0.5303 -0.5066 35390TIP3 H162744 8.698 3.835 11.777 -0.3939 -0.8903 -0.8937 35390TIP3 H262745 8.666 3.690 11.807 -0.5961 -0.6683 0.0105 35391TIP3 OH262746 2.104 3.108 11.196 0.0829 -1.2236 -0.7724 35391TIP3 H162747 2.049 3.084 11.122 -0.8751 1.9500 -1.2391 35391TIP3 H262748 2.186 3.139 11.156 -0.2026 -0.0869 -0.5125 35392TIP3 OH262749 11.595 3.587 12.064 0.4003 -0.3304 0.1011 35392TIP3 H162750 11.675 3.630 12.036 0.5673 -0.5646 0.2174 35392TIP3 H262751 11.590 3.605 12.158 0.4630 -0.5510 0.1469 35393TIP3 OH262752 8.932 0.592 8.549 0.2586 -1.2817 0.2151 35393TIP3 H162753 8.856 0.538 8.526 -0.9354 0.5765 -0.4420 35393TIP3 H262754 8.998 0.570 8.482 -0.9815 -0.4159 -1.3570 35394TIP3 OH262755 5.580 11.654 1.542 -0.3594 0.1156 -0.1591 35394TIP3 H162756 5.520 11.647 1.617 0.8827 0.7160 0.9478 35394TIP3 H262757 5.594 11.748 1.533 1.1585 -0.0514 0.2471 35395TIP3 OH262758 11.077 4.630 12.521 0.2246 -0.2952 -0.1894 35395TIP3 H162759 11.132 4.611 12.445 -0.7096 -0.8716 -0.7405 35395TIP3 H262760 11.042 4.717 12.504 1.8533 0.5852 0.7249 35396TIP3 OH262761 8.234 1.809 4.444 -0.5545 0.3619 -0.0512 35396TIP3 H162762 8.271 1.776 4.526 -1.7879 1.9241 1.2168 35396TIP3 H262763 8.149 1.765 4.437 -0.8245 0.8666 -0.0144 35397TIP3 OH262764 9.844 4.690 3.557 0.1387 -0.4255 0.4875 35397TIP3 H162765 9.782 4.761 3.573 -0.4160 -0.6085 -0.6918 35397TIP3 H262766 9.847 4.683 3.461 -0.4082 -2.5004 0.5722 35398TIP3 OH262767 4.446 10.445 4.064 0.1525 0.3094 -0.6941 35398TIP3 H162768 4.454 10.508 4.135 -1.5361 0.6466 -0.7493 35398TIP3 H262769 4.358 10.459 4.030 0.5533 -0.5597 -2.1824 35399TIP3 OH262770 1.278 0.548 2.912 -0.1553 0.3062 -0.4301 35399TIP3 H162771 1.373 0.559 2.911 -0.1969 1.0886 1.2225 35399TIP3 H262772 1.259 0.492 2.836 1.5903 0.2937 -0.8843 35400TIP3 OH262773 5.750 11.501 2.289 0.2609 -0.0548 -0.3497 35400TIP3 H162774 5.664 11.457 2.289 -0.5446 1.2989 -2.9643 35400TIP3 H262775 5.739 11.576 2.347 0.6641 -1.4866 1.6598 35401TIP3 OH262776 5.855 7.167 1.824 0.2304 -0.2503 -0.1912 35401TIP3 H162777 5.947 7.148 1.845 0.7327 0.8525 -1.2647 35401TIP3 H262778 5.857 7.194 1.732 -1.2485 -0.6808 -0.3682 35402TIP3 OH262779 2.942 0.532 3.408 -0.0967 0.4027 -0.2014 35402TIP3 H162780 2.912 0.621 3.425 -0.4743 0.2322 0.0540 35402TIP3 H262781 2.928 0.519 3.315 -0.8695 0.3106 -0.0785 35403TIP3 OH262782 8.786 1.170 12.334 -0.8772 0.4903 -0.0888 35403TIP3 H162783 8.712 1.149 12.391 -0.8026 -0.0209 -0.1730 35403TIP3 H262784 8.859 1.119 12.369 -0.9335 -0.1482 -0.8738 35404TIP3 OH262785 4.039 6.170 11.571 -0.2599 0.0625 0.5416 35404TIP3 H162786 4.130 6.180 11.598 -0.0406 -0.6069 0.0640 35404TIP3 H262787 4.040 6.183 11.476 -0.7895 0.8721 0.6406 35405TIP3 OH262788 3.285 10.956 10.054 0.2019 0.0675 0.3983 35405TIP3 H162789 3.236 10.936 9.974 -0.3434 0.3520 0.6601 35405TIP3 H262790 3.277 10.877 10.107 -0.8774 0.4917 0.8905 35406TIP3 OH262791 2.649 6.585 3.330 0.3546 -0.4991 0.7528 35406TIP3 H162792 2.695 6.506 3.302 -0.5026 -0.5745 -0.4739 35406TIP3 H262793 2.689 6.606 3.415 3.3480 -0.0113 -0.6603 35407TIP3 OH262794 8.616 5.585 11.569 -0.1731 0.2785 -0.1918 35407TIP3 H162795 8.669 5.527 11.515 -1.7567 -0.9691 -0.4851 35407TIP3 H262796 8.525 5.566 11.544 -1.3603 -2.6462 4.8722 35408TIP3 OH262797 6.918 11.142 3.515 -0.3860 0.1359 0.6566 35408TIP3 H162798 6.988 11.157 3.578 1.0901 0.8907 -1.0886 35408TIP3 H262799 6.869 11.224 3.511 -0.6636 -0.0103 1.0300 35409TIP3 OH262800 10.998 7.462 12.567 0.4397 0.1854 0.1849 35409TIP3 H162801 10.963 7.373 12.566 2.7935 -0.8566 1.2961 35409TIP3 H262802 10.937 7.513 12.514 0.2495 -2.5839 -2.5631 35410TIP3 OH262803 2.025 3.822 1.770 0.1972 0.3902 0.5373 35410TIP3 H162804 2.054 3.789 1.855 0.3302 -0.2538 0.2484 35410TIP3 H262805 1.974 3.901 1.790 2.5249 1.8477 1.0381 35411TIP3 OH262806 11.282 1.275 11.046 -0.0419 0.2432 0.3161 35411TIP3 H162807 11.291 1.244 11.136 0.9082 -1.7896 -0.4180 35411TIP3 H262808 11.331 1.358 11.045 -0.2111 0.3890 1.6907 35412TIP3 OH262809 3.656 3.308 0.709 -0.5774 -0.1033 0.1000 35412TIP3 H162810 3.586 3.348 0.657 0.3467 0.2126 -0.9535 35412TIP3 H262811 3.664 3.219 0.674 -0.1849 -0.0033 -0.0706 35413TIP3 OH262812 8.211 7.927 10.946 0.8480 -0.3771 -0.2897 35413TIP3 H162813 8.289 7.936 10.892 -0.8058 -1.8965 -3.1468 35413TIP3 H262814 8.232 7.855 11.006 2.1017 0.1720 -0.0357 35414TIP3 OH262815 4.101 6.757 12.106 0.4075 -0.1639 -0.2535 35414TIP3 H162816 4.047 6.692 12.151 -2.3289 2.1351 0.1074 35414TIP3 H262817 4.095 6.735 12.014 1.7581 -1.9073 0.0329 35415TIP3 OH262818 6.138 1.067 0.218 -0.0716 -0.3046 0.2998 35415TIP3 H162819 6.172 1.156 0.220 1.6272 -0.8317 -1.6653 35415TIP3 H262820 6.105 1.051 0.306 1.2987 1.6138 1.2143 35416TIP3 OH262821 11.670 6.637 0.869 0.3125 -0.4367 -0.1020 35416TIP3 H162822 11.642 6.574 0.803 -2.3844 -1.4256 1.7851 35416TIP3 H262823 11.604 6.706 0.866 0.1676 -0.4638 1.4548 35417TIP3 OH262824 0.510 7.802 2.758 0.0596 -0.5068 0.2020 35417TIP3 H162825 0.502 7.779 2.665 0.2893 -0.5248 0.1854 35417TIP3 H262826 0.462 7.885 2.766 0.2455 -0.3792 0.0170 35418TIP3 OH262827 4.336 3.623 0.826 0.3160 -0.0255 0.0016 35418TIP3 H162828 4.424 3.623 0.787 0.3881 2.0618 0.0165 35418TIP3 H262829 4.310 3.532 0.827 1.8211 -0.5262 -1.5391 35419TIP3 OH262830 9.478 2.363 0.767 -0.1289 0.2387 -0.9458 35419TIP3 H162831 9.472 2.456 0.789 -0.2342 0.3486 -1.4188 35419TIP3 H262832 9.430 2.318 0.837 -0.1776 0.5500 -0.7793 35420TIP3 OH262833 0.091 8.943 3.080 -0.0942 -0.8447 0.3136 35420TIP3 H162834 0.006 8.982 3.057 0.9917 2.0447 0.7821 35420TIP3 H262835 0.098 8.866 3.023 -1.2425 1.1655 -2.8322 35421TIP3 OH262836 8.723 4.864 1.035 -0.0514 -1.0639 -0.1783 35421TIP3 H162837 8.775 4.921 0.979 -3.0354 -0.7371 -2.8273 35421TIP3 H262838 8.692 4.921 1.105 0.2651 -0.4403 -0.5387 35422TIP3 OH262839 10.033 2.064 12.425 -0.3977 0.1059 -0.0736 35422TIP3 H162840 10.105 2.107 12.472 0.8598 -1.6608 -0.2739 35422TIP3 H262841 10.053 2.079 12.333 0.2078 -1.0867 -0.1532 35423TIP3 OH262842 1.599 5.042 11.953 0.4535 -0.1540 -0.0430 35423TIP3 H162843 1.578 4.981 12.024 -1.1340 1.2425 0.7496 35423TIP3 H262844 1.536 5.113 11.963 1.3307 0.9354 -1.8109 35424TIP3 OH262845 9.192 8.385 11.204 -0.1214 0.6057 0.3253 35424TIP3 H162846 9.185 8.407 11.111 1.5073 1.6596 0.4084 35424TIP3 H262847 9.284 8.360 11.216 -0.5423 -0.5094 1.4670 35425TIP3 OH262848 5.130 9.979 8.909 -0.0095 0.1703 0.3661 35425TIP3 H162849 5.164 9.916 8.845 0.3730 1.5542 -0.8670 35425TIP3 H262850 5.065 10.030 8.860 -0.1799 0.8545 1.2746 35426TIP3 OH262851 0.259 3.625 9.014 -0.3870 0.0181 -0.2508 35426TIP3 H162852 0.237 3.708 8.972 -0.6314 0.3469 0.5241 35426TIP3 H262853 0.254 3.643 9.108 0.7593 -0.5461 -0.0613 35427TIP3 OH262854 3.510 3.277 1.007 -0.7227 0.1877 0.3790 35427TIP3 H162855 3.561 3.229 0.942 -1.4410 1.4312 -1.1678 35427TIP3 H262856 3.575 3.319 1.062 -0.0718 0.3214 -0.4681 35428TIP3 OH262857 1.012 7.205 4.749 -0.0483 0.0100 0.4164 35428TIP3 H162858 1.025 7.247 4.664 -2.2237 -0.2191 -0.0921 35428TIP3 H262859 0.942 7.256 4.790 -2.4112 -2.6433 0.0094 35429TIP3 OH262860 9.408 6.074 1.899 -0.5053 0.2755 0.6386 35429TIP3 H162861 9.440 5.998 1.947 0.7454 0.7785 0.6386 35429TIP3 H262862 9.369 6.037 1.819 0.7685 -0.3385 0.2697 35430TIP3 OH262863 3.265 11.803 11.557 0.1803 -0.1147 0.4261 35430TIP3 H162864 3.192 11.760 11.601 0.3123 -1.7352 -0.8189 35430TIP3 H262865 3.332 11.813 11.624 0.1008 -1.8226 0.7979 35431TIP3 OH262866 5.255 3.659 3.504 0.3155 0.7403 0.6865 35431TIP3 H162867 5.219 3.717 3.571 -0.9129 -0.7148 1.3483 35431TIP3 H262868 5.318 3.605 3.551 0.3676 0.5476 0.3947 35432TIP3 OH262869 1.079 3.525 9.788 -0.2876 0.0532 0.2903 35432TIP3 H162870 0.989 3.557 9.780 0.1859 1.0760 -1.3422 35432TIP3 H262871 1.085 3.494 9.878 -1.2332 3.3163 1.6217 35433TIP3 OH262872 4.231 6.199 2.556 -0.4563 0.1458 -0.1719 35433TIP3 H162873 4.323 6.225 2.566 -0.4856 0.5198 -0.8016 35433TIP3 H262874 4.204 6.172 2.643 0.3605 -0.3230 -0.0541 35434TIP3 OH262875 9.029 11.597 2.338 -0.0056 -0.3976 0.0539 35434TIP3 H162876 9.029 11.535 2.411 0.7915 -0.4936 -0.0193 35434TIP3 H262877 9.075 11.674 2.372 -1.2728 0.3112 0.2570 35435TIP3 OH262878 11.212 0.632 11.646 0.8801 0.3499 -0.0529 35435TIP3 H162879 11.214 0.606 11.738 -0.7836 1.3623 0.3073 35435TIP3 H262880 11.252 0.719 11.644 -2.4851 2.0576 0.4230 35436TIP3 OH262881 6.399 0.269 8.301 1.2190 -0.2396 -0.4373 35436TIP3 H162882 6.471 0.207 8.309 -0.7371 -2.5791 0.1193 35436TIP3 H262883 6.376 0.268 8.208 -0.2856 -2.2187 -0.0933 35437TIP3 OH262884 11.069 3.615 12.649 -0.4219 0.4272 0.2230 35437TIP3 H162885 11.164 3.623 12.655 -0.4290 0.5933 0.1235 35437TIP3 H262886 11.038 3.703 12.626 -0.5886 0.3474 0.1351 35438TIP3 OH262887 0.390 8.839 12.597 -0.1332 -0.1875 0.3556 35438TIP3 H162888 0.303 8.879 12.608 -0.7696 -1.7854 1.5618 35438TIP3 H262889 0.414 8.858 12.506 -1.8294 0.1385 -0.0605 35439TIP3 OH262890 4.725 7.178 1.971 0.3271 0.2369 0.5503 35439TIP3 H162891 4.658 7.230 2.016 -0.3957 -0.3739 0.2030 35439TIP3 H262892 4.803 7.189 2.024 -0.4244 -0.2031 1.7719 35440TIP3 OH262893 8.050 4.924 4.538 -0.1033 0.3910 0.7290 35440TIP3 H162894 8.117 4.990 4.552 0.7767 -0.3582 0.1762 35440TIP3 H262895 7.984 4.942 4.605 0.9710 0.7315 1.7280 35441TIP3 OH262896 6.905 6.663 9.168 -0.4043 0.3601 -0.2488 35441TIP3 H162897 6.871 6.583 9.207 -1.4005 1.5577 1.4812 35441TIP3 H262898 6.972 6.693 9.230 0.3507 0.6046 -1.1561 35442TIP3 OH262899 0.514 5.294 8.706 0.5934 -0.2825 -0.3245 35442TIP3 H162900 0.529 5.280 8.799 2.2380 -1.4915 -0.7099 35442TIP3 H262901 0.555 5.379 8.688 -0.5931 0.4229 0.2088 35443TIP3 OH262902 5.423 2.536 5.419 -0.2965 0.3806 0.3353 35443TIP3 H162903 5.337 2.494 5.411 -0.0173 -0.0219 -0.6873 35443TIP3 H262904 5.406 2.628 5.396 -0.2342 0.0326 -1.2118 35444TIP3 OH262905 5.822 3.753 3.759 -0.1057 0.1609 -0.4789 35444TIP3 H162906 5.766 3.732 3.833 -0.0095 -1.2733 -0.7763 35444TIP3 H262907 5.809 3.681 3.697 0.2082 1.0532 -1.6325 35445TIP3 OH262908 7.732 8.661 0.092 -0.4265 0.1881 0.1745 35445TIP3 H162909 7.818 8.663 0.133 -0.4859 0.9565 0.2703 35445TIP3 H262910 7.670 8.657 0.165 -0.4815 -0.3864 0.1056 35446TIP3 OH262911 1.056 9.617 10.598 0.2195 -0.7137 0.3497 35446TIP3 H162912 0.989 9.584 10.537 0.5741 0.6648 -0.8521 35446TIP3 H262913 1.116 9.544 10.610 -0.0099 -1.1111 -0.7817 35447TIP3 OH262914 11.330 9.032 1.373 -0.3761 -0.3302 0.0363 35447TIP3 H162915 11.296 9.108 1.420 0.9297 -0.9210 2.0236 35447TIP3 H262916 11.419 9.021 1.405 -0.0837 -1.9311 -1.1897 35448TIP3 OH262917 11.855 11.089 2.801 -0.9938 -0.1694 -0.1465 35448TIP3 H162918 11.797 11.133 2.863 -0.9272 -1.1340 0.6269 35448TIP3 H262919 11.796 11.035 2.747 -1.1188 1.1172 -1.3462 35449TIP3 OH262920 11.065 3.495 1.912 0.0525 -0.3094 0.4015 35449TIP3 H162921 11.001 3.528 1.974 -0.0724 0.5517 -0.1710 35449TIP3 H262922 11.043 3.538 1.829 0.2247 -1.4083 -0.2466 35450TIP3 OH262923 3.229 11.310 1.627 0.3005 -0.5498 0.2543 35450TIP3 H162924 3.282 11.325 1.705 -0.0373 0.2817 0.3378 35450TIP3 H262925 3.206 11.398 1.596 -0.1779 -0.8796 -0.3597 35451TIP3 OH262926 7.474 1.521 11.914 0.9060 -0.2328 -0.1933 35451TIP3 H162927 7.466 1.542 12.007 -0.9109 0.5463 -0.4756 35451TIP3 H262928 7.566 1.536 11.894 1.0797 0.8102 1.2059 35452TIP3 OH262929 8.313 3.032 2.277 0.0674 -1.0010 0.0883 35452TIP3 H162930 8.243 3.044 2.342 0.1402 0.5014 -0.0730 35452TIP3 H262931 8.390 3.074 2.317 -0.1065 0.7560 -1.2966 35453TIP3 OH262932 0.350 10.492 9.047 -0.1909 -0.3066 0.3302 35453TIP3 H162933 0.303 10.433 9.106 -2.7691 0.6676 -0.5865 35453TIP3 H262934 0.345 10.450 8.961 -1.4451 0.8516 -0.2015 35454TIP3 OH262935 6.929 9.057 0.153 -0.1897 -0.2167 -0.1115 35454TIP3 H162936 6.982 9.071 0.075 -0.1080 1.3004 0.1917 35454TIP3 H262937 6.866 9.129 0.154 -1.1866 -1.0554 0.4263 35455TIP3 OH262938 3.435 0.183 8.958 -0.2826 0.3899 0.0192 35455TIP3 H162939 3.421 0.208 8.867 0.0885 -0.9684 -0.4414 35455TIP3 H262940 3.347 0.169 8.993 -0.4523 -2.8962 -1.3191 35456TIP3 OH262941 3.709 3.374 1.145 0.1320 0.1353 -0.2806 35456TIP3 H162942 3.748 3.451 1.104 0.1859 0.1046 -0.2876 35456TIP3 H262943 3.759 3.363 1.226 -0.4921 0.6624 0.1831 35457TIP3 OH262944 9.393 0.649 11.218 0.0502 -0.0184 0.1602 35457TIP3 H162945 9.357 0.597 11.146 2.2826 -0.1614 -0.9309 35457TIP3 H262946 9.351 0.735 11.210 0.6921 0.1544 -1.7257 35458TIP3 OH262947 4.685 5.100 0.545 -0.7288 -0.2628 0.3471 35458TIP3 H162948 4.677 5.005 0.552 -0.5149 -0.2248 1.2284 35458TIP3 H262949 4.616 5.125 0.484 0.8600 -1.2393 -1.9910 35459TIP3 OH262950 8.486 10.351 3.664 -0.6661 0.2521 -0.3711 35459TIP3 H162951 8.426 10.411 3.620 -0.4875 1.0574 0.4558 35459TIP3 H262952 8.571 10.394 3.660 0.1147 -1.2905 -2.3451 35460TIP3 OH262953 11.577 0.094 1.769 0.4470 0.3179 -0.7456 35460TIP3 H162954 11.557 0.185 1.747 1.0673 0.3976 -0.9946 35460TIP3 H262955 11.583 0.094 1.864 -1.3866 0.1494 -0.5940 35461TIP3 OH262956 5.307 3.585 4.244 0.4358 -0.4411 -0.3899 35461TIP3 H162957 5.356 3.504 4.230 0.1964 -0.4507 -1.2245 35461TIP3 H262958 5.220 3.557 4.272 -0.1100 -0.5390 -2.0896 35462TIP3 OH262959 4.933 8.824 0.924 -0.3503 0.7219 -0.2155 35462TIP3 H162960 4.915 8.736 0.892 -0.2240 0.6842 -0.1844 35462TIP3 H262961 4.871 8.880 0.877 0.9396 0.9024 -1.7881 35463TIP3 OH262962 4.638 8.600 2.491 0.2574 0.2006 -0.1002 35463TIP3 H162963 4.608 8.629 2.577 0.4215 0.5430 -0.1538 35463TIP3 H262964 4.558 8.588 2.440 0.1757 0.3639 -0.0116 35464TIP3 OH262965 7.405 6.460 3.394 0.1984 0.6750 0.1632 35464TIP3 H162966 7.392 6.400 3.320 -0.0487 -1.2149 1.6499 35464TIP3 H262967 7.500 6.470 3.400 0.2314 0.6123 -0.2231 35465TIP3 OH262968 8.364 11.438 12.883 -0.5311 0.1230 0.3194 35465TIP3 H162969 8.353 11.533 12.882 -0.3861 0.1481 0.8112 35465TIP3 H262970 8.310 11.407 12.811 -1.2753 0.5050 0.7019 35466TIP3 OH262971 9.937 4.175 0.155 -0.0814 -0.2613 0.1621 35466TIP3 H162972 10.022 4.187 0.196 0.2443 -0.3443 -0.4800 35466TIP3 H262973 9.890 4.115 0.213 0.4011 -0.4496 0.3578 35467TIP3 OH262974 8.491 3.264 0.032 0.3698 0.2946 -0.0275 35467TIP3 H162975 8.572 3.312 0.012 1.3774 -1.5555 -0.6100 35467TIP3 H262976 8.518 3.198 0.096 0.3700 -3.0390 -3.1620 35468TIP3 OH262977 9.120 2.950 1.518 0.0702 0.1339 -0.3016 35468TIP3 H162978 9.162 2.972 1.435 0.0613 0.4970 -0.2134 35468TIP3 H262979 9.186 2.900 1.566 0.2634 0.3623 -0.3242 35469TIP3 OH262980 5.429 3.744 7.983 0.5062 0.3338 -0.2065 35469TIP3 H162981 5.425 3.778 8.072 0.1488 -0.7278 0.2021 35469TIP3 H262982 5.427 3.821 7.927 -1.1956 0.9635 0.6631 35470TIP3 OH262983 4.338 0.556 12.345 -0.1160 0.1121 0.5985 35470TIP3 H162984 4.369 0.467 12.357 2.8371 0.8168 -0.9568 35470TIP3 H262985 4.324 0.565 12.251 1.1537 1.7045 0.5172 35471TIP3 OH262986 8.570 10.506 0.099 -0.3272 -0.7627 -0.2239 35471TIP3 H162987 8.491 10.556 0.120 0.0300 -0.3123 0.0895 35471TIP3 H262988 8.579 10.514 0.004 -0.3642 -0.3659 -0.1956 35472TIP3 OH262989 1.553 11.055 3.782 0.1373 0.2581 0.5851 35472TIP3 H162990 1.637 11.023 3.750 -0.2555 1.2017 -1.5880 35472TIP3 H262991 1.515 10.981 3.829 1.7870 -0.4647 0.8494 35473TIP3 OH262992 9.271 10.500 12.476 -0.1366 -0.0556 0.1779 35473TIP3 H162993 9.238 10.582 12.439 0.2799 0.1389 0.2318 35473TIP3 H262994 9.271 10.514 12.571 -1.1421 -0.5316 0.2600 35474TIP3 OH262995 5.280 10.404 2.627 -0.5569 -0.3426 0.0714 35474TIP3 H162996 5.333 10.353 2.688 -0.1533 0.1040 0.1016 35474TIP3 H262997 5.316 10.493 2.633 -1.4506 0.0141 0.2548 35475TIP3 OH262998 5.524 10.865 0.548 0.1841 0.3422 -0.3558 35475TIP3 H162999 5.614 10.896 0.542 0.0250 0.5480 -2.3177 35475TIP3 H263000 5.522 10.815 0.630 1.3623 2.4600 1.0713 35476TIP3 OH263001 7.582 6.255 1.164 0.2377 0.6193 -0.2094 35476TIP3 H163002 7.509 6.226 1.218 -0.9507 3.7449 0.0950 35476TIP3 H263003 7.649 6.283 1.227 1.1155 -0.7710 -0.4804 35477TIP3 OH263004 9.429 1.808 12.540 0.5412 -0.4448 0.1871 35477TIP3 H163005 9.396 1.777 12.624 -0.6282 -0.3251 -0.2096 35477TIP3 H263006 9.490 1.878 12.563 -0.8589 0.5841 0.9164 35478TIP3 OH263007 3.989 2.384 12.764 0.1908 0.2269 -0.4030 35478TIP3 H163008 3.949 2.471 12.757 1.1351 0.7995 0.9557 35478TIP3 H263009 4.081 2.398 12.742 0.3146 -0.4749 -0.3706 35479TIP3 OH263010 9.589 9.396 9.561 -0.5189 0.2297 0.2161 35479TIP3 H163011 9.582 9.486 9.529 0.8595 0.7931 1.3929 35479TIP3 H263012 9.566 9.342 9.485 2.6197 1.4686 -1.8337 35480TIP3 OH263013 10.872 7.762 0.280 -0.3088 -0.2052 0.3319 35480TIP3 H163014 10.795 7.714 0.309 -0.7374 0.9374 1.1974 35480TIP3 H263015 10.929 7.696 0.241 -2.2430 -0.9149 -1.5009 35481TIP3 OH263016 6.880 1.777 4.215 -0.1001 1.0738 0.2845 35481TIP3 H163017 6.908 1.798 4.304 -1.1627 -0.8002 1.1257 35481TIP3 H263018 6.889 1.682 4.208 1.7042 1.3286 -2.2747 35482TIP3 OH263019 6.098 5.658 3.606 -0.0062 0.2394 -0.1886 35482TIP3 H163020 6.066 5.596 3.542 -0.7405 0.9487 -0.5272 35482TIP3 H263021 6.021 5.682 3.658 0.5593 -0.2941 0.9463 35483TIP3 OH263022 5.981 10.551 8.675 -0.2102 -0.5846 0.0664 35483TIP3 H163023 5.950 10.486 8.613 2.5986 -1.3207 -0.7297 35483TIP3 H263024 6.044 10.503 8.730 2.9158 1.5449 -1.3398 35484TIP3 OH263025 1.167 5.523 9.301 -0.4606 0.3657 0.4164 35484TIP3 H163026 1.155 5.499 9.393 1.5044 -1.4666 0.2793 35484TIP3 H263027 1.230 5.595 9.303 0.7836 -0.6765 0.5144 35485TIP3 OH263028 3.324 7.923 10.344 0.4396 -0.2772 -0.4617 35485TIP3 H163029 3.231 7.932 10.363 0.4713 -2.0986 0.8675 35485TIP3 H263030 3.365 7.999 10.385 -0.4289 0.4208 -0.8707 35486TIP3 OH263031 9.874 2.853 11.526 -0.2798 0.3454 -0.1735 35486TIP3 H163032 9.801 2.793 11.542 0.9198 -1.0862 0.2228 35486TIP3 H263033 9.941 2.798 11.485 0.6700 1.5626 -0.3083 35487TIP3 OH263034 0.190 1.252 9.304 -0.0935 0.3639 -0.1412 35487TIP3 H163035 0.280 1.258 9.273 -0.4102 2.5069 -0.8343 35487TIP3 H263036 0.158 1.168 9.272 1.0559 0.4658 -1.6148 35488TIP3 OH263037 0.128 8.473 4.466 0.9100 -0.0388 0.6211 35488TIP3 H163038 0.194 8.434 4.523 0.8487 -0.4822 0.3918 35488TIP3 H263039 0.179 8.515 4.397 0.9485 -2.0392 -0.6538 35489TIP3 OH263040 9.783 10.823 2.606 -0.2168 0.1385 -0.4443 35489TIP3 H163041 9.839 10.783 2.673 3.2579 1.5927 -2.1937 35489TIP3 H263042 9.750 10.903 2.646 2.1652 1.2124 -0.4681 35490TIP3 OH263043 8.105 10.511 1.853 -0.0976 -0.1474 -0.1069 35490TIP3 H163044 8.149 10.433 1.887 1.6640 0.8183 -0.0422 35490TIP3 H263045 8.016 10.505 1.887 0.2170 -1.7363 0.5318 35491TIP3 OH263046 9.905 3.708 2.101 -0.2273 -0.1615 -0.4254 35491TIP3 H163047 9.813 3.685 2.119 -0.4451 -1.5696 -2.8528 35491TIP3 H263048 9.940 3.631 2.056 1.2666 1.4557 -2.1747 35492TIP3 OH263049 10.543 0.330 9.794 -0.7762 -0.5741 0.1148 35492TIP3 H163050 10.522 0.414 9.752 0.1786 0.2555 1.2311 35492TIP3 H263051 10.603 0.353 9.865 -0.6765 -2.1880 0.5914 35493TIP3 OH263052 5.347 9.359 2.710 -0.3982 -0.1749 0.5352 35493TIP3 H163053 5.297 9.414 2.771 -1.2342 0.6494 -0.8388 35493TIP3 H263054 5.305 9.273 2.715 -0.1654 -0.2418 1.4489 35494TIP3 OH263055 6.294 9.769 9.170 0.3998 0.3350 -0.1388 35494TIP3 H163056 6.234 9.728 9.232 0.0220 3.1822 1.5235 35494TIP3 H263057 6.381 9.760 9.211 0.6858 -0.8715 -0.9568 35495TIP3 OH263058 6.529 4.405 2.713 0.4106 0.5177 0.0657 35495TIP3 H163059 6.518 4.500 2.716 2.0809 0.7188 1.1590 35495TIP3 H263060 6.485 4.373 2.792 -0.5953 0.3048 -0.5637 35496TIP3 OH263061 8.911 7.126 8.941 0.2692 -0.4150 0.1752 35496TIP3 H163062 8.977 7.134 9.010 1.0701 1.4629 -0.7418 35496TIP3 H263063 8.960 7.101 8.863 -0.4105 -1.0067 -0.0723 35497TIP3 OH263064 4.058 5.882 8.787 0.7005 -0.5358 0.0628 35497TIP3 H163065 4.067 5.949 8.855 -1.0893 -0.5140 0.3221 35497TIP3 H263066 4.143 5.881 8.743 0.5893 2.3368 -0.3651 35498TIP3 OH263067 8.189 8.689 11.427 0.0610 0.4068 -0.2430 35498TIP3 H163068 8.163 8.709 11.516 1.0906 -1.4111 0.5257 35498TIP3 H263069 8.111 8.651 11.387 0.2995 -1.2561 0.7673 35499TIP3 OH263070 6.496 0.569 10.036 -0.1915 0.4989 -0.2129 35499TIP3 H163071 6.468 0.478 10.040 0.0388 0.4336 -0.0482 35499TIP3 H263072 6.514 0.585 9.943 1.6141 -0.1963 -0.0197 35500TIP3 OH263073 6.341 11.122 12.471 -0.2105 -0.1570 0.1271 35500TIP3 H163074 6.330 11.028 12.454 1.5689 -0.5572 0.9792 35500TIP3 H263075 6.252 11.157 12.467 -0.9124 -1.8604 -0.2675 35501TIP3 OH263076 11.552 4.819 2.855 0.4367 -0.2243 -0.0928 35501TIP3 H163077 11.636 4.791 2.891 0.1734 1.3742 1.9134 35501TIP3 H263078 11.559 4.914 2.849 -0.9074 -0.1491 -0.8065 35502TIP3 OH263079 8.229 3.214 3.350 -0.2020 0.3499 0.4023 35502TIP3 H163080 8.310 3.256 3.323 -0.5065 0.4142 -0.4534 35502TIP3 H263081 8.224 3.228 3.444 0.0698 1.5751 0.2428 35503TIP3 OH263082 0.483 6.127 4.084 0.1279 -0.4711 0.2454 35503TIP3 H163083 0.434 6.160 4.159 -1.4821 2.2349 -1.8044 35503TIP3 H263084 0.435 6.049 4.057 -1.3984 0.5006 0.0152 35504TIP3 OH263085 7.484 2.778 0.121 -0.2951 -0.1320 -0.2171 35504TIP3 H163086 7.574 2.756 0.099 0.5318 2.1594 0.5619 35504TIP3 H263087 7.445 2.805 0.038 -0.3042 -1.1837 -0.5653 35505TIP3 OH263088 6.570 7.969 0.289 -0.8052 -0.5347 0.0809 35505TIP3 H163089 6.635 7.917 0.335 0.0809 0.0773 -0.4511 35505TIP3 H263090 6.606 8.057 0.286 -1.5653 -0.2224 -0.3956 35506TIP3 OH263091 6.118 10.057 0.287 -0.1492 0.1620 -0.4953 35506TIP3 H163092 6.044 10.032 0.232 0.3775 1.9662 -2.1446 35506TIP3 H263093 6.135 10.149 0.264 3.4742 -0.5321 -1.3116 35507TIP3 OH263094 3.402 9.888 9.176 -0.1843 0.0597 -0.0861 35507TIP3 H163095 3.438 9.909 9.262 1.4220 -0.2307 -0.6501 35507TIP3 H263096 3.309 9.871 9.192 0.3994 -1.7717 1.9112 35508TIP3 OH263097 4.132 10.836 3.791 -0.4087 -0.5045 -0.1115 35508TIP3 H163098 4.129 10.795 3.704 0.5159 0.1757 -0.4884 35508TIP3 H263099 4.040 10.842 3.818 -0.7895 0.0712 -1.4393 35509TIP3 OH263100 8.948 1.764 11.633 0.0191 -0.7102 0.1718 35509TIP3 H163101 8.887 1.775 11.706 0.8118 1.1592 0.6175 35509TIP3 H263102 8.897 1.791 11.556 0.0925 0.3709 0.4788 35510TIP3 OH263103 10.271 5.604 8.914 0.1824 0.3759 -0.2149 35510TIP3 H163104 10.266 5.693 8.949 -0.9494 -0.1299 1.0092 35510TIP3 H263105 10.201 5.599 8.849 1.1368 0.7695 -1.3096 35511TIP3 OH263106 0.517 3.511 12.492 0.0539 0.3468 -0.7170 35511TIP3 H163107 0.449 3.540 12.554 0.7518 -0.2364 0.3628 35511TIP3 H263108 0.599 3.525 12.539 0.4648 -3.7784 0.1643 35512TIP3 OH263109 2.100 6.668 3.296 0.5802 0.1405 0.0472 35512TIP3 H163110 2.049 6.610 3.239 0.3253 -2.6432 2.8615 35512TIP3 H263111 2.187 6.630 3.298 1.1271 1.3434 0.0733 35513TIP3 OH263112 9.429 7.109 8.625 0.2336 -0.3768 0.3467 35513TIP3 H163113 9.381 7.135 8.546 0.5586 0.0035 0.2699 35513TIP3 H263114 9.521 7.115 8.599 0.3624 0.2842 0.9156 35514TIP3 OH263115 11.081 3.577 9.865 0.0069 0.4755 0.4476 35514TIP3 H163116 11.049 3.664 9.839 -1.1396 0.1172 0.6004 35514TIP3 H263117 11.063 3.573 9.959 -0.2916 -0.0648 0.3714 35515TIP3 OH263118 2.769 11.616 2.653 -0.1211 0.0140 -0.2652 35515TIP3 H163119 2.773 11.612 2.749 1.4906 -1.7759 -0.3438 35515TIP3 H263120 2.823 11.693 2.631 0.6647 -0.3719 0.2396 35516TIP3 OH263121 9.583 9.748 3.301 0.1146 0.3577 -1.0085 35516TIP3 H163122 9.529 9.690 3.354 -0.7957 -0.6112 -2.8797 35516TIP3 H263123 9.524 9.779 3.232 1.1204 1.9229 -1.2195 35517TIP3 OH263124 10.366 8.784 1.408 0.0997 -0.1434 -0.3597 35517TIP3 H163125 10.428 8.771 1.479 -0.9458 0.7849 0.7623 35517TIP3 H263126 10.362 8.699 1.363 1.2799 -0.5369 0.2576 35518TIP3 OH263127 9.436 5.430 8.805 0.5642 -0.0773 0.0346 35518TIP3 H163128 9.525 5.446 8.836 1.6313 1.6249 -3.4583 35518TIP3 H263129 9.433 5.335 8.792 2.1976 -0.0898 -0.5380 35519TIP3 OH263130 1.433 4.834 2.518 -0.7056 -0.7369 0.3528 35519TIP3 H163131 1.441 4.921 2.559 0.7623 -0.7013 0.0292 35519TIP3 H263132 1.375 4.849 2.443 -2.5015 -0.5758 1.6925 35520TIP3 OH263133 10.426 0.405 12.521 0.0165 0.3084 -0.5454 35520TIP3 H163134 10.488 0.455 12.574 -0.7029 0.7346 -0.1046 35520TIP3 H263135 10.452 0.424 12.431 1.1984 -0.3592 -0.3750 35521TIP3 OH263136 11.627 3.740 1.416 -0.1020 -0.1496 -0.0794 35521TIP3 H163137 11.664 3.652 1.427 0.4915 -0.0376 -1.1115 35521TIP3 H263138 11.668 3.774 1.337 -1.1388 0.6515 -0.2920 35522TIP3 OH263139 2.496 1.403 8.450 1.2655 0.1655 -0.0631 35522TIP3 H163140 2.529 1.452 8.376 1.0941 -1.6661 -1.4138 35522TIP3 H263141 2.417 1.451 8.478 -0.1361 -0.4341 -2.6999 35523TIP3 OH263142 8.169 10.355 3.418 -0.2667 -0.0314 -0.0419 35523TIP3 H163143 8.133 10.386 3.501 -1.3634 -1.5014 0.0859 35523TIP3 H263144 8.161 10.429 3.358 -1.5841 0.3523 0.5731 35524TIP3 OH263145 1.825 8.636 9.017 -0.3250 -0.1846 0.2902 35524TIP3 H163146 1.822 8.721 8.974 -0.0050 -1.5152 -2.6454 35524TIP3 H263147 1.759 8.584 8.972 0.6444 -1.9656 0.8153 35525TIP3 OH263148 0.143 4.435 11.525 0.0935 -0.1507 -0.2005 35525TIP3 H163149 0.230 4.398 11.512 -0.0643 -0.7169 0.2785 35525TIP3 H263150 0.156 4.530 11.520 0.6521 -0.2392 -0.5978 35526TIP3 OH263151 5.147 2.429 8.482 0.3378 -0.0679 -0.1125 35526TIP3 H163152 5.150 2.407 8.389 0.9627 -0.8414 0.0772 35526TIP3 H263153 5.238 2.423 8.511 0.3616 1.6397 0.2380 35527TIP3 OH263154 1.347 11.886 10.075 0.5443 -0.5684 0.1088 35527TIP3 H163155 1.279 11.892 10.008 -1.0445 1.4829 1.7501 35527TIP3 H263156 1.327 11.804 10.121 0.2212 -0.8302 -0.4832 35528TIP3 OH263157 6.785 9.155 8.273 -0.3827 1.1616 0.1882 35528TIP3 H163158 6.745 9.241 8.258 -0.7776 0.6441 -1.9278 35528TIP3 H263159 6.815 9.159 8.364 -2.0621 2.8491 0.7283 35529TIP3 OH263160 5.064 9.702 1.878 0.1087 -0.1240 0.1503 35529TIP3 H163161 4.990 9.724 1.934 0.9474 1.6620 0.6478 35529TIP3 H263162 5.034 9.627 1.827 -1.8625 0.2379 0.6790 35530TIP3 OH263163 2.503 1.037 2.802 0.4193 -0.6472 -0.5670 35530TIP3 H163164 2.440 1.022 2.732 0.0438 0.5185 -0.4991 35530TIP3 H263165 2.451 1.073 2.874 1.3994 2.2610 -1.1911 35531TIP3 OH263166 2.701 3.306 12.932 0.1161 0.1304 0.0265 35531TIP3 H163167 2.731 3.385 12.978 -1.8484 0.5850 0.6346 35531TIP3 H263168 2.709 3.236 12.997 0.8741 0.0258 -0.1730 35532TIP3 OH263169 11.788 7.826 10.474 0.3584 -0.2804 0.1610 35532TIP3 H163170 11.792 7.913 10.513 -1.5234 0.5707 -1.3410 35532TIP3 H263171 11.867 7.819 10.421 1.4869 -0.3110 1.7705 35533TIP3 OH263172 4.339 2.914 9.471 -0.4926 0.3625 -0.4659 35533TIP3 H163173 4.305 2.998 9.442 1.4162 1.3295 0.0044 35533TIP3 H263174 4.403 2.888 9.405 -0.2920 -0.2083 -0.0620 35534TIP3 OH263175 11.355 9.596 2.390 -0.1639 -0.3113 -0.0486 35534TIP3 H163176 11.399 9.542 2.324 0.7769 0.2790 0.0688 35534TIP3 H263177 11.384 9.685 2.371 0.2529 -0.1432 1.2526 35535TIP3 OH263178 8.931 5.997 1.985 0.5877 0.3700 -0.3705 35535TIP3 H163179 8.918 6.041 1.901 0.6616 1.0087 -0.0609 35535TIP3 H263180 9.017 5.955 1.977 0.3013 -0.1316 -0.8458 35536TIP3 OH263181 7.807 1.174 10.779 -0.1460 0.2060 -0.2958 35536TIP3 H163182 7.779 1.246 10.722 1.7248 1.0989 -0.1452 35536TIP3 H263183 7.901 1.168 10.766 -0.0944 -1.4444 0.6129 35537TIP3 OH263184 7.556 5.229 0.365 -0.5897 0.1256 0.3037 35537TIP3 H163185 7.605 5.310 0.355 -0.7421 0.1262 -0.4888 35537TIP3 H263186 7.606 5.178 0.429 2.2606 -1.2052 -2.6877 35538TIP3 OH263187 5.609 5.480 1.196 0.2751 -0.1803 -0.3483 35538TIP3 H163188 5.602 5.510 1.106 1.4578 -1.1611 -0.7960 35538TIP3 H263189 5.599 5.385 1.191 -0.1013 -0.2049 0.6158 35539TIP3 OH263190 9.651 4.182 10.092 0.1063 -0.1463 -0.1238 35539TIP3 H163191 9.668 4.126 10.168 0.4729 -1.0102 -0.8247 35539TIP3 H263192 9.556 4.197 10.095 0.1851 0.2662 0.7856 35540TIP3 OH263193 10.929 0.816 8.507 0.2563 -0.0583 -0.2694 35540TIP3 H163194 10.943 0.812 8.413 -0.6441 0.1841 -0.4254 35540TIP3 H263195 10.840 0.850 8.516 -0.6034 -2.3951 0.6347 35541TIP3 OH263196 0.069 9.934 10.753 -0.2911 -0.2128 0.1147 35541TIP3 H163197 0.092 10.005 10.693 0.9421 -0.3125 0.4484 35541TIP3 H263198 0.093 9.854 10.707 0.1165 -0.3192 0.5018 35542TIP3 OH263199 3.077 3.676 1.079 0.0549 -0.6553 -0.5593 35542TIP3 H163200 3.076 3.735 1.154 1.2348 1.7465 -2.2898 35542TIP3 H263201 3.169 3.672 1.053 0.8418 -6.2771 1.5027 35543TIP3 OH263202 5.966 1.037 3.629 0.7259 -0.3212 0.3387 35543TIP3 H163203 6.057 1.028 3.599 0.9343 1.0493 0.4638 35543TIP3 H263204 5.926 1.095 3.564 0.3514 0.2620 1.0781 35544TIP3 OH263205 4.034 11.645 0.310 -0.2905 -0.1783 -0.3916 35544TIP3 H163206 3.942 11.672 0.310 -0.0387 0.7117 -0.6564 35544TIP3 H263207 4.066 11.670 0.224 0.9996 2.4177 0.7369 35545TIP3 OH263208 9.058 2.010 0.565 -0.0149 -0.0412 -0.0182 35545TIP3 H163209 9.110 2.071 0.514 -0.2441 -0.1562 -0.3972 35545TIP3 H263210 8.968 2.037 0.550 -0.0338 0.7276 1.3686 35546TIP3 OH263211 9.813 11.529 8.691 -0.6051 0.5274 0.2729 35546TIP3 H163212 9.797 11.442 8.652 0.4986 1.1041 -1.6186 35546TIP3 H263213 9.905 11.526 8.718 -0.8693 0.7519 1.2038 35547TIP3 OH263214 2.598 5.852 8.826 0.2963 0.2482 -0.3859 35547TIP3 H163215 2.512 5.891 8.837 0.4796 0.4034 0.6210 35547TIP3 H263216 2.604 5.786 8.895 2.2928 2.6625 1.9719 35548TIP3 OH263217 7.160 0.293 1.843 0.4444 0.1358 0.0142 35548TIP3 H163218 7.253 0.273 1.827 0.4092 1.6576 -2.5865 35548TIP3 H263219 7.158 0.325 1.933 2.1246 -1.5379 0.7240 35549TIP3 OH263220 0.987 9.982 3.039 0.2787 -0.5652 0.2501 35549TIP3 H163221 0.965 9.941 3.123 1.3480 -0.0864 0.7923 35549TIP3 H263222 0.940 9.931 2.974 -0.7253 -0.8318 1.1561 35550TIP3 OH263223 0.502 10.034 9.723 0.3035 -0.4423 -0.1338 35550TIP3 H163224 0.558 9.956 9.721 -0.7685 -1.2620 0.6784 35550TIP3 H263225 0.522 10.076 9.807 2.8701 1.7562 -1.6439 35551TIP3 OH263226 4.914 4.474 3.670 -0.6586 -0.6944 0.0362 35551TIP3 H163227 4.822 4.491 3.652 -0.8356 -0.6675 0.9135 35551TIP3 H263228 4.961 4.541 3.621 -1.1175 -0.6173 -0.2987 35552TIP3 OH263229 9.102 0.296 1.052 0.3456 0.0721 -0.2559 35552TIP3 H163230 9.121 0.389 1.061 1.4988 0.0255 -1.9025 35552TIP3 H263231 9.185 0.252 1.069 -0.4142 -0.7567 1.5237 35553TIP3 OH263232 5.310 1.399 7.782 -0.1188 -0.0004 0.2089 35553TIP3 H163233 5.358 1.474 7.819 0.9940 0.3215 -1.7775 35553TIP3 H263234 5.371 1.326 7.789 -0.6915 -0.4270 0.8793 35554TIP3 OH263235 6.689 6.872 3.288 -0.2920 -0.8001 -0.6584 35554TIP3 H163236 6.618 6.898 3.229 1.0227 0.6473 -1.7103 35554TIP3 H263237 6.740 6.952 3.299 -0.7665 -0.8557 2.9574 35555TIP3 OH263238 1.083 5.615 3.086 0.1990 -0.4447 -1.0429 35555TIP3 H163239 1.166 5.656 3.108 -0.4561 1.0602 -1.2517 35555TIP3 H263240 1.051 5.663 3.010 -1.4262 -0.1646 -0.2287 35556TIP3 OH263241 7.243 2.990 10.329 0.8536 -0.1278 -0.6815 35556TIP3 H163242 7.272 3.077 10.358 0.6700 -0.3797 0.2819 35556TIP3 H263243 7.298 2.929 10.377 -1.7412 -0.6539 1.9178 35557TIP3 OH263244 2.398 5.496 12.496 0.2236 0.0218 0.0682 35557TIP3 H163245 2.491 5.474 12.495 0.4671 0.9493 -1.5958 35557TIP3 H263246 2.368 5.476 12.407 -0.9331 0.6953 0.2864 35558TIP3 OH263247 0.628 6.893 4.144 -0.3777 -0.1565 0.0806 35558TIP3 H163248 0.679 6.941 4.080 -1.6589 0.4459 -0.5275 35558TIP3 H263249 0.540 6.930 4.137 -1.3195 -2.3027 -0.1196 35559TIP3 OH263250 6.644 4.838 4.700 -0.6146 -0.2466 -0.2287 35559TIP3 H163251 6.586 4.776 4.745 -1.2266 -0.0768 -0.7606 35559TIP3 H263252 6.639 4.917 4.754 1.6067 -1.1574 1.5009 35560TIP3 OH263253 7.876 2.076 9.795 -0.3509 -0.6139 -0.3741 35560TIP3 H163254 7.795 2.027 9.778 0.7501 -2.2945 -1.1649 35560TIP3 H263255 7.910 2.095 9.707 -0.3327 0.9008 -0.0578 35561TIP3 OH263256 0.649 7.822 0.777 0.0449 0.2834 0.0657 35561TIP3 H163257 0.698 7.876 0.715 1.5042 -0.9113 0.1254 35561TIP3 H263258 0.582 7.780 0.724 0.7382 -0.0671 -0.5570 35562TIP3 OH263259 0.925 0.458 11.652 -0.0777 0.5023 -0.0928 35562TIP3 H163260 0.959 0.501 11.730 -0.8664 -1.0072 1.1270 35562TIP3 H263261 0.860 0.396 11.684 -1.1045 0.4813 -2.0328 35563TIP3 OH263262 9.979 4.510 10.679 -0.4696 -0.0272 -0.1063 35563TIP3 H163263 9.975 4.592 10.629 -1.2079 0.9129 1.4258 35563TIP3 H263264 10.039 4.455 10.629 -0.8897 0.9852 -1.8272 35564TIP3 OH263265 7.256 6.487 9.501 0.0839 -0.2695 0.2411 35564TIP3 H163266 7.320 6.537 9.552 0.3824 -2.0500 1.7220 35564TIP3 H263267 7.301 6.405 9.481 -0.5145 -0.1496 -1.8276 35565TIP3 OH263268 10.743 10.475 9.655 -0.0366 0.8433 0.0059 35565TIP3 H163269 10.778 10.427 9.730 -0.9107 -0.1208 -0.1747 35565TIP3 H263270 10.700 10.552 9.693 -0.0331 0.6309 0.4493 35566TIP3 OH263271 0.507 10.592 3.546 0.1365 -0.3689 0.5555 35566TIP3 H163272 0.569 10.645 3.596 -1.0622 0.7165 0.9569 35566TIP3 H263273 0.449 10.554 3.612 0.1722 -1.1291 0.1655 35567TIP3 OH263274 3.399 9.210 0.272 -0.2500 -0.6863 0.1952 35567TIP3 H163275 3.479 9.221 0.324 0.0935 -0.0634 -0.4399 35567TIP3 H263276 3.328 9.216 0.335 0.1093 0.9925 0.4988 35568TIP3 OH263277 8.593 8.629 4.483 -0.0770 0.2944 -0.6338 35568TIP3 H163278 8.596 8.535 4.468 0.8619 0.0893 0.6710 35568TIP3 H263279 8.540 8.640 4.562 -0.1405 0.8568 -0.7472 35569TIP3 OH263280 4.759 9.409 2.201 -0.2085 0.0682 0.3353 35569TIP3 H163281 4.712 9.466 2.141 -0.4853 0.2069 0.6844 35569TIP3 H263282 4.754 9.453 2.285 -1.7717 -1.2049 0.9620 35570TIP3 OH263283 3.068 4.061 0.200 0.1616 -0.2389 -0.3013 35570TIP3 H163284 3.063 3.991 0.265 0.7464 -3.1983 -3.2122 35570TIP3 H263285 3.144 4.113 0.227 0.6938 -1.6643 1.0977 35571TIP3 OH263286 11.109 11.718 0.259 0.2925 0.1112 -0.4418 35571TIP3 H163287 11.098 11.754 0.347 0.7294 1.1361 -0.7873 35571TIP3 H263288 11.060 11.636 0.259 1.7661 -0.8309 1.3236 35572TIP3 OH263289 4.201 3.156 8.533 0.4071 -0.6758 0.0779 35572TIP3 H163290 4.281 3.121 8.572 -0.9086 -1.7190 1.9638 35572TIP3 H263291 4.161 3.081 8.489 0.5546 -0.0990 -1.0838 35573TIP3 OH263292 6.227 3.106 9.722 -0.0357 0.3192 0.1433 35573TIP3 H163293 6.266 3.185 9.682 -1.6545 1.2369 0.2972 35573TIP3 H263294 6.266 3.102 9.809 1.7580 -0.3692 -0.6392 35574TIP3 OH263295 5.883 8.348 10.316 -0.0479 -0.7638 0.2287 35574TIP3 H163296 5.846 8.264 10.346 0.9007 -1.4509 -0.4468 35574TIP3 H263297 5.817 8.383 10.256 -0.1000 -1.4429 -0.1293 35575TIP3 OH263298 4.238 4.240 0.943 -1.1469 -0.0021 -0.1855 35575TIP3 H163299 4.159 4.225 0.891 -1.0994 -0.2618 -0.1805 35575TIP3 H263300 4.293 4.163 0.927 -1.9178 -0.9909 1.7066 35576TIP3 OH263301 9.127 0.513 2.812 -0.2950 -0.2336 -0.1095 35576TIP3 H163302 9.034 0.535 2.823 0.0258 1.1988 -0.0009 35576TIP3 H263303 9.147 0.456 2.886 -0.4525 1.7012 1.5348 35577TIP3 OH263304 5.747 11.828 0.447 0.0508 -0.3359 -0.1543 35577TIP3 H163305 5.825 11.857 0.400 -0.8144 0.4228 -1.1692 35577TIP3 H263306 5.752 11.733 0.446 -0.6776 -0.4475 -3.1919 35578TIP3 OH263307 4.523 1.995 3.894 -0.1497 -0.1097 -0.2638 35578TIP3 H163308 4.559 1.908 3.914 2.6353 1.2218 1.1769 35578TIP3 H263309 4.465 1.980 3.819 1.1929 -3.0195 -0.8953 35579TIP3 OH263310 11.812 11.407 3.403 -0.2654 -0.5330 0.1215 35579TIP3 H163311 11.905 11.400 3.423 -0.6299 -1.3304 1.6846 35579TIP3 H263312 11.790 11.325 3.358 -0.2958 -0.5367 0.1427 35580TIP3 OH263313 8.647 8.073 12.544 -0.3178 0.3355 0.1571 35580TIP3 H163314 8.574 8.019 12.513 -0.6030 -0.0381 1.4234 35580TIP3 H263315 8.721 8.048 12.487 -1.0753 0.4870 -0.9265 35581TIP3 OH263316 0.951 8.282 10.972 0.2824 -0.0078 -0.1793 35581TIP3 H163317 0.978 8.348 10.909 -1.4535 0.7710 -0.1523 35581TIP3 H263318 0.944 8.330 11.055 0.0269 -0.4602 0.0630 35582TIP3 OH263319 0.637 4.887 10.158 0.1467 -0.7343 0.4290 35582TIP3 H163320 0.603 4.819 10.099 0.4972 -0.1689 -0.4567 35582TIP3 H263321 0.704 4.843 10.210 1.4893 -0.7405 -1.2160 35583TIP3 OH263322 9.983 5.654 3.646 -1.0090 0.1090 0.1863 35583TIP3 H163323 10.023 5.609 3.572 -1.7634 1.8696 -1.3892 35583TIP3 H263324 9.905 5.603 3.667 -2.1095 0.8031 -1.8694 35584TIP3 OH263325 7.740 8.537 9.300 -0.5060 -0.2948 -0.4177 35584TIP3 H163326 7.652 8.501 9.291 -0.7560 0.5785 -1.9831 35584TIP3 H263327 7.744 8.605 9.233 1.0521 0.3216 0.2541 35585TIP3 OH263328 6.934 0.143 12.161 -0.2137 -0.3533 0.3694 35585TIP3 H163329 6.939 0.053 12.128 -0.6178 -0.0598 -0.5429 35585TIP3 H263330 7.000 0.191 12.111 0.9446 -0.3817 1.7848 35586TIP3 OH263331 10.861 11.342 10.823 -0.9137 -0.3977 0.0900 35586TIP3 H163332 10.907 11.299 10.751 -0.5011 0.0563 0.0839 35586TIP3 H263333 10.774 11.362 10.786 -0.2682 1.0302 -0.7266 35587TIP3 OH263334 3.700 7.019 4.282 0.5496 0.0409 0.4056 35587TIP3 H163335 3.709 7.054 4.194 -0.3130 2.3100 1.1391 35587TIP3 H263336 3.789 7.023 4.318 0.7220 0.0695 -0.0165 35588TIP3 OH263337 9.630 3.594 0.452 0.0291 0.0733 0.3018 35588TIP3 H163338 9.611 3.565 0.541 0.8910 0.0090 0.4676 35588TIP3 H263339 9.724 3.579 0.441 -0.4251 -2.1758 -1.4313 35589TIP3 OH263340 7.517 9.893 10.010 0.1253 0.4538 -0.6858 35589TIP3 H163341 7.426 9.895 9.978 -0.7373 -0.7488 1.4886 35589TIP3 H263342 7.542 9.801 10.005 -0.4444 -0.0237 2.8589 35590TIP3 OH263343 6.888 7.396 11.729 0.0856 -0.1269 -0.1953 35590TIP3 H163344 6.881 7.357 11.816 -1.2752 0.0775 -0.1910 35590TIP3 H263345 6.941 7.334 11.679 0.0116 -0.7587 0.4938 35591TIP3 OH263346 3.998 3.865 3.430 -0.1245 -0.4493 -0.1696 35591TIP3 H163347 3.941 3.878 3.505 2.3321 1.9163 1.4741 35591TIP3 H263348 4.001 3.770 3.418 -2.0667 -0.7845 1.4669 35592TIP3 OH263349 2.347 0.609 2.183 0.1939 0.3080 -0.4506 35592TIP3 H163350 2.276 0.632 2.122 0.2228 0.4958 -0.4132 35592TIP3 H263351 2.394 0.691 2.198 -0.1923 0.3935 0.3269 35593TIP3 OH263352 8.227 10.654 10.865 0.3648 0.0858 -0.0387 35593TIP3 H163353 8.311 10.638 10.906 0.7543 -3.5960 -1.8893 35593TIP3 H263354 8.248 10.691 10.779 0.0129 0.1592 -0.0972 35594TIP3 OH263355 10.839 1.537 0.455 0.5914 0.3029 -1.2110 35594TIP3 H163356 10.801 1.623 0.434 0.5762 0.3832 -0.8577 35594TIP3 H263357 10.772 1.475 0.428 0.9112 0.3620 -2.1689 35595TIP3 OH263358 7.726 5.415 0.617 -0.0167 0.4652 -0.1430 35595TIP3 H163359 7.782 5.429 0.694 1.1893 0.6627 -1.0368 35595TIP3 H263360 7.670 5.493 0.615 0.4131 0.7914 0.1592 35596TIP3 OH263361 3.783 9.844 12.809 -0.4214 -0.3471 -0.6267 35596TIP3 H163362 3.711 9.826 12.870 -0.5402 -0.3812 -0.7763 35596TIP3 H263363 3.803 9.759 12.769 0.0472 -0.4382 -0.2124 35597TIP3 OH263364 1.418 4.187 11.480 0.4304 0.3115 0.0432 35597TIP3 H163365 1.437 4.246 11.407 1.8986 0.2311 0.3288 35597TIP3 H263366 1.326 4.163 11.469 0.5469 0.5376 -1.5951 35598TIP3 OH263367 5.511 7.311 3.735 0.1679 -0.2027 0.0849 35598TIP3 H163368 5.474 7.315 3.647 -1.1720 0.5865 0.6535 35598TIP3 H263369 5.604 7.292 3.721 -0.0464 -0.2252 -1.4827 35599TIP3 OH263370 0.944 4.977 2.590 0.0433 1.1336 0.0658 35599TIP3 H163371 0.856 5.008 2.567 0.6667 1.5115 -2.0349 35599TIP3 H263372 0.958 4.901 2.535 0.8061 0.6860 0.8595 35600TIP3 OH263373 11.878 8.097 9.449 -0.5078 -0.5022 -0.2323 35600TIP3 H163374 11.899 8.027 9.512 -2.0446 -0.2379 0.6203 35600TIP3 H263375 11.861 8.174 9.504 2.0160 0.8563 -1.1725 35601TIP3 OH263376 0.369 10.467 3.747 0.0053 -0.2782 0.1022 35601TIP3 H163377 0.281 10.457 3.711 -0.5261 2.1889 0.5020 35601TIP3 H263378 0.359 10.444 3.840 0.2655 -1.9219 -0.2578 35602TIP3 OH263379 7.642 8.787 3.923 -0.2904 -0.4376 -0.0291 35602TIP3 H163380 7.598 8.837 3.992 0.5533 -0.5202 0.5804 35602TIP3 H263381 7.646 8.698 3.957 2.4138 -0.0146 1.0056 35603TIP3 OH263382 7.228 3.513 12.578 0.5790 0.4332 0.1672 35603TIP3 H163383 7.189 3.599 12.594 -0.6567 -0.3412 1.6167 35603TIP3 H263384 7.155 3.459 12.549 0.6991 -0.8220 2.0362 35604TIP3 OH263385 8.810 9.679 4.144 -0.4801 0.0909 -0.2549 35604TIP3 H163386 8.876 9.628 4.192 -2.1647 0.1331 2.2781 35604TIP3 H263387 8.857 9.756 4.113 1.3359 -1.3214 -1.1990 35605TIP3 OH263388 5.666 3.325 4.848 0.1755 0.0608 0.0583 35605TIP3 H163389 5.682 3.237 4.883 0.1942 0.6385 1.5548 35605TIP3 H263390 5.575 3.344 4.870 -0.2185 -0.0499 -1.3674 35606TIP3 OH263391 1.672 7.321 4.738 -0.4368 -0.0493 -1.1462 35606TIP3 H163392 1.684 7.411 4.706 -1.1809 0.7611 0.7100 35606TIP3 H263393 1.750 7.304 4.791 -0.8127 -0.0893 -0.6062 35607TIP3 OH263394 9.037 6.017 11.539 -0.1848 0.1759 -0.0182 35607TIP3 H163395 9.022 5.935 11.584 -0.1334 0.0411 -0.2435 35607TIP3 H263396 8.997 6.004 11.452 -0.1753 0.3854 -0.0538 35608TIP3 OH263397 8.633 9.012 11.534 0.2221 0.5500 0.7589 35608TIP3 H163398 8.644 9.018 11.629 2.2436 -0.2629 0.6205 35608TIP3 H263399 8.682 8.933 11.509 -1.7185 -0.2698 -0.7715 35609TIP3 OH263400 5.804 5.263 1.479 0.0226 -0.2067 -0.6408 35609TIP3 H163401 5.797 5.169 1.465 -2.0312 -0.1420 -0.2428 35609TIP3 H263402 5.860 5.271 1.557 -1.6395 -1.2342 0.7282 35610TIP3 OH263403 8.130 7.503 8.974 -0.8260 0.4080 -0.3116 35610TIP3 H163404 8.083 7.490 8.892 0.3842 -1.1897 -0.8108 35610TIP3 H263405 8.221 7.521 8.948 -0.1327 -1.4254 0.6227 35611TIP3 OH263406 10.124 10.112 11.425 -0.2416 0.0133 0.6770 35611TIP3 H163407 10.116 10.208 11.417 0.2857 -0.0308 -0.5173 35611TIP3 H263408 10.171 10.085 11.347 2.7778 -0.8717 2.6343 35612TIP3 OH263409 9.885 9.476 9.615 0.0703 -0.0139 0.4766 35612TIP3 H163410 9.839 9.399 9.579 0.6456 -0.5895 0.9464 35612TIP3 H263411 9.842 9.551 9.573 -0.8339 -0.5648 0.3830 35613TIP3 OH263412 4.129 2.615 0.507 -0.4604 0.5490 -0.0638 35613TIP3 H163413 4.053 2.661 0.472 -0.8252 0.5032 0.6478 35613TIP3 H263414 4.093 2.547 0.563 0.0200 2.5167 2.9000 35614TIP3 OH263415 7.194 5.867 11.124 -0.4061 0.7591 -0.0635 35614TIP3 H163416 7.254 5.794 11.106 -1.7900 -0.7830 1.1647 35614TIP3 H263417 7.218 5.896 11.213 0.0022 1.6908 -0.4667 35615TIP3 OH263418 10.442 2.336 9.213 -0.4651 0.9249 -0.5372 35615TIP3 H163419 10.362 2.349 9.162 -0.9178 0.0807 -0.0687 35615TIP3 H263420 10.412 2.300 9.296 0.4787 -0.5137 -0.7829 35616TIP3 OH263421 2.010 8.735 12.906 0.0240 0.3954 0.0517 35616TIP3 H163422 2.084 8.747 12.964 0.9050 0.3117 -1.0154 35616TIP3 H263423 2.041 8.672 12.840 -1.4742 -0.7672 0.3908 35617TIP3 OH263424 5.188 0.469 3.707 -0.4900 0.3256 -0.6725 35617TIP3 H163425 5.114 0.524 3.732 -0.2958 0.6857 -0.8748 35617TIP3 H263426 5.215 0.502 3.621 -0.0001 0.3057 -0.5335 35618TIP3 OH263427 1.726 3.169 0.934 -0.3894 -0.2133 -0.1069 35618TIP3 H163428 1.747 3.192 1.024 -1.6297 -2.4830 0.8433 35618TIP3 H263429 1.635 3.138 0.937 -1.1385 1.4321 -2.5039 35619TIP3 OH263430 8.450 1.247 8.609 0.1500 0.2525 -0.2019 35619TIP3 H163431 8.380 1.313 8.611 -0.9539 -0.8765 0.5195 35619TIP3 H263432 8.403 1.163 8.608 1.4781 -0.5888 1.9389 35620TIP3 OH263433 0.276 3.612 12.350 0.2395 -0.4048 0.3318 35620TIP3 H163434 0.188 3.648 12.363 0.2657 -0.2513 0.1008 35620TIP3 H263435 0.298 3.571 12.434 0.9748 1.7851 1.2827 35621TIP3 OH263436 2.402 0.892 2.217 0.3730 -0.2798 -0.2935 35621TIP3 H163437 2.317 0.928 2.242 -0.0660 -0.2155 -1.8247 35621TIP3 H263438 2.465 0.949 2.260 -0.3405 0.8914 -0.7611 35622TIP3 OH263439 11.673 4.385 2.194 -0.2497 -0.4898 -0.4306 35622TIP3 H163440 11.738 4.427 2.249 -1.6051 -0.7195 1.4436 35622TIP3 H263441 11.705 4.398 2.104 0.5035 2.6047 0.1675 35623TIP3 OH263442 0.817 5.421 2.820 -0.2214 0.2037 0.3549 35623TIP3 H163443 0.742 5.383 2.774 -0.6058 0.5330 0.6889 35623TIP3 H263444 0.894 5.381 2.780 -0.4376 1.6663 -1.7245 35624TIP3 OH263445 0.506 10.106 8.219 -0.1392 -0.0364 0.4394 35624TIP3 H163446 0.461 10.101 8.134 2.1882 -0.6765 -0.8272 35624TIP3 H263447 0.523 10.015 8.241 -0.0253 0.1730 1.2194 35625TIP3 OH263448 0.152 4.420 3.604 0.5040 -0.3930 0.0251 35625TIP3 H163449 0.247 4.407 3.609 0.2397 -1.9969 1.3465 35625TIP3 H263450 0.134 4.489 3.668 0.8985 0.8884 -1.1826 35626TIP3 OH263451 4.684 10.332 10.724 0.3372 0.8012 0.3099 35626TIP3 H163452 4.607 10.308 10.672 0.3473 -2.1642 1.5109 35626TIP3 H263453 4.677 10.279 10.803 3.6678 0.3200 0.4148 35627TIP3 OH263454 8.719 6.824 9.716 -0.0943 -0.2062 -0.0322 35627TIP3 H163455 8.810 6.796 9.713 -0.0668 -0.1016 -0.1558 35627TIP3 H263456 8.672 6.746 9.747 -0.3743 -1.3341 -2.9644 35628TIP3 OH263457 11.231 7.324 12.420 0.7640 0.3908 0.8350 35628TIP3 H163458 11.267 7.348 12.335 -0.9457 2.0044 0.4920 35628TIP3 H263459 11.208 7.407 12.461 -0.3725 -0.4413 1.9830 35629TIP3 OH263460 2.700 1.341 12.273 0.1446 -0.4218 0.1335 35629TIP3 H163461 2.755 1.401 12.222 -0.7922 1.1840 0.9155 35629TIP3 H263462 2.727 1.254 12.245 -0.3540 0.3393 -3.1572 35630TIP3 OH263463 3.508 4.958 0.584 0.8859 -0.2407 -0.5751 35630TIP3 H163464 3.469 4.889 0.531 -1.2372 0.5307 -0.1363 35630TIP3 H263465 3.525 5.029 0.523 -0.6150 0.2674 -0.4569 35631TIP3 OH263466 6.754 6.074 9.106 0.2414 0.8282 0.3192 35631TIP3 H163467 6.820 6.031 9.052 -1.8221 -0.0652 -1.6754 35631TIP3 H263468 6.779 6.053 9.196 2.1442 -0.2319 -0.4021 35632TIP3 OH263469 7.560 6.893 11.902 0.0298 0.0506 -0.5991 35632TIP3 H163470 7.631 6.950 11.931 0.7214 -0.5227 -1.1222 35632TIP3 H263471 7.572 6.885 11.807 0.2826 -1.3690 -0.4812 35633TIP3 OH263472 9.601 2.669 2.565 -0.1102 0.1318 0.3679 35633TIP3 H163473 9.565 2.658 2.477 -2.4929 2.1668 0.9807 35633TIP3 H263474 9.646 2.753 2.562 0.4847 -0.1663 0.8862 35634TIP3 OH263475 7.484 4.832 2.418 -0.3246 0.3737 0.2580 35634TIP3 H163476 7.428 4.889 2.470 0.2976 0.8279 0.4372 35634TIP3 H263477 7.569 4.835 2.462 -0.2157 -0.5071 0.1383 35635TIP3 OH263478 8.040 7.683 9.447 0.5845 0.0310 0.0836 35635TIP3 H163479 8.085 7.755 9.491 -0.9906 -0.1900 2.2375 35635TIP3 H263480 8.041 7.612 9.510 -0.8034 -0.7170 -0.6856 35636TIP3 OH263481 5.910 6.969 10.443 -0.2077 0.0515 -0.0605 35636TIP3 H163482 5.966 7.025 10.389 0.9860 -0.1572 0.9010 35636TIP3 H263483 5.850 7.030 10.486 -0.1479 0.3790 -0.4315 35637TIP3 OH263484 10.442 1.650 0.994 -0.1597 0.0799 0.1517 35637TIP3 H163485 10.499 1.695 1.057 -0.6486 -0.1447 0.7665 35637TIP3 H263486 10.457 1.696 0.912 -1.4128 2.1072 0.9789 35638TIP3 OH263487 1.691 0.037 2.470 -0.3368 -0.1053 -0.5335 35638TIP3 H163488 1.707 -0.013 2.390 -1.8869 -2.3057 0.4346 35638TIP3 H263489 1.774 0.032 2.519 -0.1217 -0.7584 -0.9638 35639TIP3 OH263490 10.021 6.287 8.532 0.0423 0.0884 -0.6196 35639TIP3 H163491 10.080 6.294 8.457 -1.1098 1.5583 -1.4446 35639TIP3 H263492 9.938 6.260 8.494 -0.5504 0.8217 0.1303 35640TIP3 OH263493 6.650 7.961 8.467 -0.5775 -0.4817 -0.3411 35640TIP3 H163494 6.646 8.031 8.402 3.2935 0.5782 0.2875 35640TIP3 H263495 6.640 7.880 8.417 -2.3210 0.3888 -1.4939 35641TIP3 OH263496 10.376 4.615 9.509 -0.2501 0.6435 0.5579 35641TIP3 H163497 10.299 4.660 9.544 -1.4298 -0.6455 -0.2698 35641TIP3 H263498 10.341 4.556 9.442 1.6818 1.5058 -1.3565 35642TIP3 OH263499 3.248 10.654 2.449 0.1096 0.1452 -0.0314 35642TIP3 H163500 3.228 10.668 2.356 -0.4785 3.2789 0.4871 35642TIP3 H263501 3.164 10.666 2.494 1.0468 2.8566 1.2056 35643TIP3 OH263502 11.539 2.443 11.153 0.7465 -0.1222 0.0627 35643TIP3 H163503 11.619 2.459 11.205 0.6785 0.8938 -0.1260 35643TIP3 H263504 11.486 2.386 11.209 -0.1962 2.4969 2.0827 35644TIP3 OH263505 5.317 3.455 0.420 0.1686 0.2663 0.2750 35644TIP3 H163506 5.407 3.489 0.426 0.4718 -0.3254 -0.7823 35644TIP3 H263507 5.302 3.415 0.506 0.9688 0.2519 0.4207 35645TIP3 OH263508 0.702 4.180 9.065 -0.3951 -0.0494 0.5340 35645TIP3 H163509 0.745 4.158 9.148 -0.2285 -2.3620 -0.0879 35645TIP3 H263510 0.751 4.131 8.999 -0.6224 1.6208 -0.9511 35646TIP3 OH263511 0.723 2.307 12.442 0.3042 0.0405 -0.1213 35646TIP3 H163512 0.679 2.236 12.489 -0.2671 0.3270 -0.2148 35646TIP3 H263513 0.718 2.281 12.350 2.1524 -0.9276 0.0114 35647TIP3 OH263514 2.077 4.255 12.837 0.3264 0.2305 -0.1607 35647TIP3 H163515 2.157 4.222 12.879 -0.0945 2.4965 2.7634 35647TIP3 H263516 2.007 4.228 12.896 -0.6257 1.4528 -0.6947 35648TIP3 OH263517 5.992 6.575 3.592 -0.8889 0.4279 0.1116 35648TIP3 H163518 5.942 6.608 3.667 0.5381 -0.0339 1.3140 35648TIP3 H263519 6.026 6.653 3.550 -1.1366 0.6659 0.3419 35649TIP3 OH263520 11.356 9.512 3.538 -0.1225 0.2472 0.4198 35649TIP3 H163521 11.303 9.576 3.586 -2.5358 -0.1033 -1.5696 35649TIP3 H263522 11.360 9.546 3.449 2.5943 -0.0897 0.3308 35650TIP3 OH263523 4.842 11.785 0.759 0.5027 0.0183 0.0410 35650TIP3 H163524 4.746 11.782 0.764 0.3764 0.6496 -1.4123 35650TIP3 H263525 4.867 11.698 0.729 0.6451 -1.0712 3.0450 35651TIP3 OH263526 5.426 5.589 10.882 0.5083 -0.1409 0.3669 35651TIP3 H163527 5.468 5.593 10.796 2.2164 -0.7175 1.1307 35651TIP3 H263528 5.458 5.667 10.928 0.2585 -0.2633 0.7582 35652TIP3 OH263529 0.118 3.523 2.837 -0.6173 0.0695 0.7350 35652TIP3 H163530 0.060 3.575 2.892 -0.8957 0.5212 0.0204 35652TIP3 H263531 0.073 3.518 2.752 -0.2955 -0.7955 0.5998 35653TIP3 OH263532 0.295 2.057 10.455 -0.3090 -0.5675 -0.4524 35653TIP3 H163533 0.353 2.128 10.428 0.1019 -0.3071 1.0666 35653TIP3 H263534 0.293 2.061 10.550 -3.3672 -0.1130 -0.4232 35654TIP3 OH263535 2.064 1.977 10.746 0.0743 -0.2002 0.5919 35654TIP3 H163536 2.000 1.920 10.703 2.2809 -0.8424 -2.0996 35654TIP3 H263537 2.059 1.952 10.839 -0.7839 -3.0616 -0.1220 35655TIP3 OH263538 7.615 8.358 10.329 -0.3178 0.5287 0.2474 35655TIP3 H163539 7.692 8.403 10.294 0.1852 -0.1117 0.5161 35655TIP3 H263540 7.596 8.404 10.410 0.6982 -0.2355 0.9438 35656TIP3 OH263541 1.363 4.757 12.472 1.1503 0.1724 -0.4393 35656TIP3 H163542 1.372 4.835 12.417 1.2085 -0.8695 -1.9675 35656TIP3 H263543 1.452 4.722 12.479 1.0121 -0.1750 -0.4014 35657TIP3 OH263544 4.342 4.934 2.685 0.8742 -0.1188 -0.0141 35657TIP3 H163545 4.399 4.929 2.608 1.2612 -1.1823 0.3191 35657TIP3 H263546 4.264 4.886 2.660 1.1928 -0.8812 0.3925 35658TIP3 OH263547 7.698 3.317 8.802 0.9425 -0.5805 -0.3558 35658TIP3 H163548 7.711 3.263 8.724 0.3506 -2.0728 0.5351 35658TIP3 H263549 7.610 3.295 8.832 1.1179 0.0564 0.6768 35659TIP3 OH263550 11.572 11.619 10.319 0.7749 0.2035 -0.7246 35659TIP3 H163551 11.529 11.559 10.257 0.0490 0.8913 -0.8957 35659TIP3 H263552 11.665 11.607 10.303 0.7016 -1.7096 0.0130 35660TIP3 OH263553 9.444 5.888 10.824 0.5483 -0.4059 0.5194 35660TIP3 H163554 9.452 5.954 10.893 2.1878 0.8290 -0.7657 35660TIP3 H263555 9.521 5.832 10.836 0.1157 -1.0085 0.5101 35661TIP3 OH263556 8.862 0.659 3.838 -0.2482 -0.6162 0.1571 35661TIP3 H163557 8.809 0.613 3.903 -1.4036 0.6930 0.1707 35661TIP3 H263558 8.889 0.740 3.880 -0.4299 -0.0677 -0.7392 35662TIP3 OH263559 11.479 5.412 1.185 0.4686 0.3142 0.1707 35662TIP3 H163560 11.499 5.338 1.128 -2.1513 0.5277 -1.1606 35662TIP3 H263561 11.410 5.379 1.243 2.0232 0.5778 2.2870 35663TIP3 OH263562 1.301 1.836 10.551 -0.1673 -0.1368 -0.9270 35663TIP3 H163563 1.247 1.815 10.627 -1.8466 -0.8314 -2.2439 35663TIP3 H263564 1.333 1.925 10.568 -0.1113 -0.4551 0.7806 35664TIP3 OH263565 7.114 11.463 3.023 -0.0238 0.2789 0.3109 35664TIP3 H163566 7.105 11.526 3.095 -0.3928 0.9348 -0.2931 35664TIP3 H263567 7.040 11.403 3.034 2.3122 -2.4228 3.0980 35665TIP3 OH263568 9.926 2.236 12.840 0.7003 0.4637 -0.4692 35665TIP3 H163569 9.918 2.180 12.762 0.6535 -0.6235 0.2968 35665TIP3 H263570 10.019 2.259 12.843 0.5189 1.4256 -1.4411 35666TIP3 OH263571 5.069 9.873 9.962 -0.4211 0.0409 -0.0306 35666TIP3 H163572 5.016 9.905 9.888 0.5617 3.0250 0.3952 35666TIP3 H263573 5.098 9.786 9.935 -2.0390 0.0533 -2.0989 35667TIP3 OH263574 1.150 2.249 4.206 0.2339 0.2128 0.5874 35667TIP3 H163575 1.202 2.206 4.138 -2.7287 -2.2773 -0.3883 35667TIP3 H263576 1.175 2.205 4.287 1.0830 0.4891 0.4777 35668TIP3 OH263577 2.171 4.946 0.115 -0.3171 0.0602 0.6496 35668TIP3 H163578 2.076 4.957 0.114 -0.2170 1.0150 0.2712 35668TIP3 H263579 2.205 5.023 0.069 0.6134 -0.5695 0.2383 35669TIP3 OH263580 9.313 1.249 1.769 -0.2921 -0.1310 -0.5299 35669TIP3 H163581 9.243 1.258 1.834 0.5043 1.6019 0.1458 35669TIP3 H263582 9.291 1.169 1.721 -0.5508 -1.8976 2.3091 35670TIP3 OH263583 9.584 3.769 3.611 -0.2201 0.0889 0.1258 35670TIP3 H163584 9.615 3.771 3.520 -0.8987 -2.7194 -0.2552 35670TIP3 H263585 9.489 3.776 3.603 -0.2529 0.2293 0.6555 35671TIP3 OH263586 5.448 1.785 12.570 0.1532 0.1889 -0.5458 35671TIP3 H163587 5.463 1.697 12.603 0.2522 -0.2263 -1.6603 35671TIP3 H263588 5.460 1.778 12.476 -1.2762 1.0856 -0.8309 35672TIP3 OH263589 4.445 4.994 2.008 -0.1030 -0.2009 -0.1017 35672TIP3 H163590 4.420 4.962 2.094 1.3979 -0.4017 0.2828 35672TIP3 H263591 4.412 4.928 1.947 3.2626 -2.9107 0.6780 35673TIP3 OH263592 2.772 3.540 0.326 0.0038 -0.0856 -0.1758 35673TIP3 H163593 2.688 3.538 0.372 -0.3186 0.0300 -0.7546 35673TIP3 H263594 2.773 3.625 0.281 -2.0267 -2.1217 -4.6574 35674TIP3 OH263595 4.905 10.412 0.843 -0.8175 0.3877 -0.4690 35674TIP3 H163596 4.920 10.419 0.748 0.6557 -0.1417 -0.2909 35674TIP3 H263597 4.984 10.448 0.882 -1.1230 -0.0378 0.5628 35675TIP3 OH263598 10.369 0.128 0.920 -0.5381 0.0882 0.0607 35675TIP3 H163599 10.347 0.105 1.010 -1.5800 -0.7611 -0.4069 35675TIP3 H263600 10.455 0.089 0.906 0.0517 0.9905 0.9548 35676TIP3 OH263601 11.633 4.683 3.506 -0.2894 0.7646 0.1157 35676TIP3 H163602 11.675 4.609 3.549 -1.0723 0.1880 -0.0760 35676TIP3 H263603 11.697 4.754 3.510 0.6089 -0.0336 -0.0299 35677TIP3 OH263604 7.350 4.190 1.816 -0.4390 0.1803 0.0763 35677TIP3 H163605 7.300 4.186 1.734 -1.2399 -0.5159 0.5884 35677TIP3 H263606 7.385 4.279 1.818 -1.9532 0.8205 -0.1369 35678TIP3 OH263607 2.339 10.912 0.478 -0.2485 -0.4405 0.0787 35678TIP3 H163608 2.282 10.984 0.451 0.3082 -0.3261 -0.8155 35678TIP3 H263609 2.389 10.947 0.552 2.1490 1.1546 -2.1637 35679TIP3 OH263610 7.891 4.786 8.468 0.0369 0.0881 0.3985 35679TIP3 H163611 7.959 4.753 8.409 0.0313 -0.1854 0.5402 35679TIP3 H263612 7.811 4.743 8.438 -0.1509 0.7154 -0.0199 35680TIP3 OH263613 7.311 3.159 2.476 -0.2449 -0.3086 -0.0318 35680TIP3 H163614 7.345 3.182 2.563 1.5932 0.1805 -0.8445 35680TIP3 H263615 7.222 3.127 2.493 -0.3351 0.8297 1.9000 35681TIP3 OH263616 4.266 1.422 7.894 -0.1076 0.7421 0.3984 35681TIP3 H163617 4.292 1.509 7.923 0.0319 1.3559 -1.4467 35681TIP3 H263618 4.301 1.414 7.805 0.8068 -1.6262 0.8837 35682TIP3 OH263619 7.999 7.521 3.371 -0.4099 0.1091 0.2374 35682TIP3 H163620 7.948 7.486 3.445 -1.6133 0.1668 -0.5427 35682TIP3 H263621 8.000 7.615 3.385 2.1822 -0.0413 1.9218 35683TIP3 OH263622 2.909 10.646 11.822 -0.5590 -0.1162 -0.3317 35683TIP3 H163623 3.000 10.667 11.799 -0.3502 1.0960 1.4426 35683TIP3 H263624 2.862 10.648 11.738 0.5145 2.1342 -0.9533 35684TIP3 OH263625 9.201 5.943 1.720 0.5451 -0.2060 -0.7712 35684TIP3 H163626 9.208 5.850 1.740 -0.7615 0.0079 0.8969 35684TIP3 H263627 9.135 5.948 1.651 0.4456 -0.4896 -0.6971 35685TIP3 OH263628 10.739 5.469 9.340 -0.3817 -0.0044 0.1140 35685TIP3 H163629 10.833 5.480 9.352 -0.7110 1.7807 1.5687 35685TIP3 H263630 10.724 5.489 9.247 0.4595 1.9058 0.3403 35686TIP3 OH263631 3.495 7.422 3.982 0.2038 0.4136 -0.5922 35686TIP3 H163632 3.589 7.442 3.976 0.1826 0.6460 -0.1379 35686TIP3 H263633 3.452 7.506 3.975 -0.0566 0.1728 -2.3793 35687TIP3 OH263634 4.003 1.199 2.750 -0.0410 0.1671 0.0557 35687TIP3 H163635 3.978 1.162 2.665 -0.6907 0.3241 0.1812 35687TIP3 H263636 4.095 1.224 2.738 -0.2899 0.7170 -0.7831 35688TIP3 OH263637 6.336 11.569 1.874 0.4357 -0.1270 -0.1408 35688TIP3 H163638 6.248 11.533 1.887 0.3745 0.3490 0.8020 35688TIP3 H263639 6.393 11.493 1.870 0.0996 -0.3964 0.1862 35689TIP3 OH263640 9.735 3.760 11.965 -0.2816 -0.0025 -0.1909 35689TIP3 H163641 9.750 3.838 12.018 -1.3134 -0.3033 0.5648 35689TIP3 H263642 9.660 3.782 11.910 -0.3211 -0.3256 -0.2676 35690TIP3 OH263643 1.231 4.684 0.081 -0.8542 0.1995 0.2945 35690TIP3 H163644 1.274 4.623 0.141 -0.5676 -1.6033 -1.6258 35690TIP3 H263645 1.138 4.666 0.092 -0.8993 0.9971 1.3070 35691TIP3 OH263646 9.242 10.843 9.096 0.5048 0.3937 0.5101 35691TIP3 H163647 9.310 10.778 9.081 0.5833 0.6184 -0.1193 35691TIP3 H263648 9.281 10.903 9.160 0.8389 0.4381 0.2679 35692TIP3 OH263649 3.694 1.508 3.075 0.0340 -0.3392 -0.1490 35692TIP3 H163650 3.660 1.587 3.032 0.7314 -0.8514 -1.7257 35692TIP3 H263651 3.789 1.516 3.069 0.1218 -1.0160 0.1980 35693TIP3 OH263652 6.901 9.729 2.177 0.1962 0.3278 0.5066 35693TIP3 H163653 6.866 9.650 2.219 -0.8140 0.7304 0.4587 35693TIP3 H263654 6.910 9.792 2.249 1.4361 0.0397 0.6234 35694TIP3 OH263655 5.655 9.065 10.320 -0.0294 0.1550 -0.7166 35694TIP3 H163656 5.598 9.113 10.379 -0.3252 -0.1488 -0.7494 35694TIP3 H263657 5.743 9.084 10.350 -0.1597 0.4201 -0.5032 35695TIP3 OH263658 4.075 1.629 11.621 -0.8895 -0.8680 0.1312 35695TIP3 H163659 4.049 1.720 11.606 -0.9603 -1.0071 -0.6347 35695TIP3 H263660 4.150 1.635 11.680 -0.8600 -0.3101 0.0437 35696TIP3 OH263661 10.363 10.436 11.525 0.3785 0.5244 0.1689 35696TIP3 H163662 10.383 10.377 11.453 -0.6843 -0.0514 0.3340 35696TIP3 H263663 10.338 10.518 11.483 -2.4554 -0.4685 -0.2553 35697TIP3 OH263664 9.941 4.828 2.892 0.3510 -0.0084 0.1046 35697TIP3 H163665 9.857 4.791 2.865 -0.0562 -1.6372 3.2314 35697TIP3 H263666 10.006 4.774 2.847 -0.2203 0.0996 -0.9005 35698TIP3 OH263667 4.401 2.161 11.626 -1.1087 0.3830 0.5181 35698TIP3 H163668 4.466 2.203 11.570 -0.8918 0.4733 0.8360 35698TIP3 H263669 4.321 2.212 11.614 -1.3699 -0.2532 -0.5516 35699TIP3 OH263670 3.259 7.883 11.759 -0.8353 -0.1155 -0.2468 35699TIP3 H163671 3.202 7.920 11.691 -1.3982 0.4513 0.5145 35699TIP3 H263672 3.250 7.788 11.748 -0.5661 -0.0325 -1.2468 35700TIP3 OH263673 6.453 4.487 10.639 0.6055 -0.5864 -0.2640 35700TIP3 H163674 6.492 4.571 10.613 2.2386 -1.5697 -1.0951 35700TIP3 H263675 6.422 4.449 10.556 -0.7265 -0.5516 0.1879 35701TIP3 OH263676 11.682 7.554 12.377 0.1730 0.0500 -0.4207 35701TIP3 H163677 11.653 7.609 12.450 3.0006 1.5442 -0.2967 35701TIP3 H263678 11.637 7.590 12.300 -0.5685 0.3774 0.1560 35702TIP3 OH263679 11.826 6.428 9.656 -0.2215 0.4063 -1.0608 35702TIP3 H163680 11.896 6.476 9.701 0.0902 -0.9344 -0.0604 35702TIP3 H263681 11.863 6.341 9.640 -1.7444 -0.4351 -0.2219 35703TIP3 OH263682 6.951 0.299 9.850 -0.4773 0.3112 0.2710 35703TIP3 H163683 7.031 0.288 9.799 0.4979 0.9322 1.6397 35703TIP3 H263684 6.961 0.239 9.924 -1.9665 -0.7240 -0.3032 35704TIP3 OH263685 7.772 4.303 9.457 0.0986 -0.1803 -0.0035 35704TIP3 H163686 7.849 4.263 9.417 0.9257 2.1333 -0.9050 35704TIP3 H263687 7.709 4.231 9.468 2.1715 -2.0372 0.3101 35705TIP3 OH263688 9.945 6.746 11.707 0.1162 -0.4661 0.6489 35705TIP3 H163689 9.912 6.657 11.693 1.9518 -0.8431 -2.0021 35705TIP3 H263690 10.029 6.733 11.750 -0.0576 0.0784 1.1658 35706TIP3 OH263691 7.868 1.148 0.169 -0.0772 -0.1007 -0.0585 35706TIP3 H163692 7.901 1.217 0.111 0.3564 0.5866 0.9729 35706TIP3 H263693 7.941 1.131 0.229 -0.7003 -0.4049 0.6286 35707TIP3 OH263694 6.107 7.103 1.424 -0.6445 0.3744 -0.1323 35707TIP3 H163695 6.101 7.196 1.446 -0.1849 0.1178 1.1872 35707TIP3 H263696 6.016 7.073 1.425 -0.8638 0.9612 -1.3294 35708TIP3 OH263697 5.403 6.812 2.894 -0.0040 0.8990 0.1700 35708TIP3 H163698 5.409 6.888 2.837 -1.0171 0.9248 0.0776 35708TIP3 H263699 5.359 6.746 2.841 1.7409 -0.1174 -0.1024 35709TIP3 OH263700 5.485 10.897 10.153 -0.1220 0.0480 -0.2074 35709TIP3 H163701 5.437 10.825 10.193 0.2055 0.6300 1.3236 35709TIP3 H263702 5.539 10.856 10.086 1.5666 -1.4901 1.9330 35710TIP3 OH263703 4.564 7.363 12.257 0.8198 -0.6323 0.3401 35710TIP3 H163704 4.564 7.325 12.169 1.6761 -1.2333 0.5907 35710TIP3 H263705 4.473 7.392 12.271 0.6173 -0.7845 -0.6250 35711TIP3 OH263706 9.263 9.865 12.292 0.2071 0.1957 -0.2204 35711TIP3 H163707 9.286 9.954 12.319 -0.7833 0.8032 -1.2670 35711TIP3 H263708 9.309 9.853 12.209 0.8449 -0.5250 0.2246 35712TIP3 OH263709 3.046 9.055 1.151 0.2666 0.3626 0.1379 35712TIP3 H163710 3.005 9.014 1.074 -0.2078 -0.8328 0.9965 35712TIP3 H263711 3.045 9.148 1.132 0.7399 0.0496 -1.5904 35713TIP3 OH263712 2.502 1.415 0.729 0.1502 0.3942 0.6581 35713TIP3 H163713 2.474 1.392 0.818 -0.7963 0.1869 0.3152 35713TIP3 H263714 2.597 1.425 0.736 0.3105 -1.1853 1.3747 35714TIP3 OH263715 6.513 5.131 12.071 -0.0482 0.2235 -0.6546 35714TIP3 H163716 6.526 5.215 12.114 -0.9691 1.2055 -2.1933 35714TIP3 H263717 6.424 5.135 12.038 -0.5882 -1.9386 0.4043 35715TIP3 OH263718 0.335 3.090 2.082 0.0443 -0.0145 -0.1071 35715TIP3 H163719 0.314 3.026 2.014 -0.3481 -0.3644 0.3374 35715TIP3 H263720 0.419 3.127 2.055 -1.2653 1.6958 -2.1446 35716TIP3 OH263721 8.445 8.722 9.249 0.5929 0.4701 0.0368 35716TIP3 H163722 8.384 8.671 9.197 1.2249 0.7774 -1.0488 35716TIP3 H263723 8.395 8.799 9.277 0.6272 1.0421 -1.3843 35717TIP3 OH263724 10.210 10.066 9.686 -0.1673 0.1517 0.3090 35717TIP3 H163725 10.194 10.014 9.765 0.6874 -1.0856 -0.3007 35717TIP3 H263726 10.131 10.055 9.634 -0.6205 0.7489 0.8444 35718TIP3 OH263727 2.398 5.350 0.739 0.4349 0.0134 -0.2065 35718TIP3 H163728 2.440 5.415 0.795 2.0875 -1.4523 0.3191 35718TIP3 H263729 2.333 5.308 0.796 -0.1843 0.7013 -0.3699 35719TIP3 OH263730 5.089 1.504 12.836 -0.1239 -0.4892 -0.2528 35719TIP3 H163731 4.999 1.491 12.866 -0.1780 1.0195 0.3449 35719TIP3 H263732 5.108 1.596 12.857 1.3957 -0.6515 -0.7951 35720TIP3 OH263733 2.369 5.173 0.445 0.2450 -0.1294 0.2704 35720TIP3 H163734 2.461 5.146 0.445 0.8926 1.9385 0.9859 35720TIP3 H263735 2.362 5.235 0.372 -0.4752 0.0820 0.5106 35721TIP3 OH263736 7.497 5.478 2.846 0.1006 -0.3999 0.3879 35721TIP3 H163737 7.487 5.473 2.941 -0.0990 0.1658 0.3999 35721TIP3 H263738 7.592 5.484 2.832 0.0716 0.7557 0.6229 35722TIP3 OH263739 10.732 0.068 4.928 0.6498 -0.1667 0.4109 35722TIP3 H163740 10.729 -0.015 4.975 0.3490 -0.2494 0.2452 35722TIP3 H263741 10.676 0.127 4.978 1.3340 0.1179 0.8683 35723TIP3 OH263742 8.418 8.940 8.644 -0.0969 -0.6666 0.3708 35723TIP3 H163743 8.501 8.980 8.617 -0.0555 -1.0075 -0.0067 35723TIP3 H263744 8.442 8.854 8.678 -0.2229 -0.4961 0.9079 35724TIP3 OH263745 0.427 10.215 2.964 0.3916 0.5077 0.0867 35724TIP3 H163746 0.341 10.247 2.935 -1.1090 -2.1898 1.1539 35724TIP3 H263747 0.474 10.199 2.882 -0.2573 1.6867 -0.5455 35725TIP3 OH263748 2.563 6.206 11.423 -0.1621 -0.5840 -0.2604 35725TIP3 H163749 2.624 6.263 11.376 1.4099 -1.7974 0.2425 35725TIP3 H263750 2.574 6.120 11.382 -0.3534 -1.1834 0.9167 35726TIP3 OH263751 8.307 4.187 0.983 0.3510 0.5065 0.5411 35726TIP3 H163752 8.241 4.232 0.929 -2.5612 -2.6975 1.0774 35726TIP3 H263753 8.371 4.154 0.920 -1.7573 -1.2065 -0.8365 35727TIP3 OH263754 3.788 5.162 10.498 0.0072 -0.0177 0.0766 35727TIP3 H163755 3.850 5.104 10.455 0.1245 0.3699 -0.2820 35727TIP3 H263756 3.843 5.230 10.538 -0.1316 -0.1155 0.4402 35728TIP3 OH263757 9.414 8.617 4.720 0.9099 0.2590 0.3073 35728TIP3 H163758 9.346 8.554 4.744 1.2480 -0.1127 0.3002 35728TIP3 H263759 9.480 8.607 4.788 1.5412 -0.2863 -0.3611 35729TIP3 OH263760 4.012 2.470 9.118 -1.0318 0.7056 -0.4837 35729TIP3 H163761 3.936 2.509 9.075 -0.7617 1.0457 -0.6522 35729TIP3 H263762 4.004 2.496 9.209 -1.1564 0.6836 -0.4884 35730TIP3 OH263763 1.575 9.991 9.436 -0.4772 -0.9492 0.4666 35730TIP3 H163764 1.508 9.950 9.381 -0.3789 -1.4734 0.7258 35730TIP3 H263765 1.657 9.979 9.387 -0.5641 -0.3400 0.1660 35731TIP3 OH263766 3.211 3.941 8.352 0.8042 0.2790 0.0699 35731TIP3 H163767 3.164 3.988 8.420 0.2991 -0.4282 0.2096 35731TIP3 H263768 3.143 3.909 8.293 1.2031 0.4439 -0.4923 35732TIP3 OH263769 4.677 4.414 8.702 0.0557 -0.0390 -0.7122 35732TIP3 H163770 4.655 4.448 8.789 -0.4179 0.3242 -0.9730 35732TIP3 H263771 4.773 4.413 8.701 0.1039 -2.2551 0.6648 35733TIP3 OH263772 3.567 11.137 9.762 0.5660 0.2426 -0.1272 35733TIP3 H163773 3.515 11.100 9.691 -1.6145 2.0355 0.4210 35733TIP3 H263774 3.656 11.142 9.726 0.0513 -1.2469 -1.7715 35734TIP3 OH263775 3.232 1.345 12.109 -0.3995 -0.0160 0.1087 35734TIP3 H163776 3.284 1.278 12.064 1.3155 0.8389 0.7041 35734TIP3 H263777 3.242 1.423 12.055 0.3770 0.5995 1.0932 35735TIP3 OH263778 11.550 11.746 0.017 -0.3410 0.0329 0.2467 35735TIP3 H163779 11.482 11.780 0.075 0.8526 0.1143 1.6592 35735TIP3 H263780 11.560 11.654 0.043 0.5726 0.2092 0.5496 35736TIP3 OH263781 6.127 3.819 3.203 -0.6319 -0.0207 0.6745 35736TIP3 H163782 6.035 3.792 3.205 -1.0441 1.3447 2.4446 35736TIP3 H263783 6.172 3.753 3.256 -0.5762 -0.6413 -0.1213 35737TIP3 OH263784 9.059 9.124 11.592 -0.3249 1.0522 0.6141 35737TIP3 H163785 9.052 9.136 11.497 0.3336 -0.5870 0.3225 35737TIP3 H263786 9.106 9.041 11.602 -1.1249 0.7677 2.3802 35738TIP3 OH263787 2.471 7.221 3.918 0.0895 -0.1093 -0.2451 35738TIP3 H163788 2.522 7.196 3.995 -0.4398 -2.3162 -0.5448 35738TIP3 H263789 2.525 7.195 3.844 -0.5358 -0.4899 -0.5764 35739TIP3 OH263790 0.900 8.997 4.757 0.5034 0.0501 0.0297 35739TIP3 H163791 0.864 8.929 4.699 -1.2132 1.6261 -0.8375 35739TIP3 H263792 0.962 8.949 4.813 -2.1073 -2.6570 0.8703 35740TIP3 OH263793 10.694 9.684 12.495 -0.0647 -0.4284 0.1634 35740TIP3 H163794 10.783 9.692 12.461 0.5472 -2.9853 0.9418 35740TIP3 H263795 10.705 9.638 12.578 -2.1006 -0.3720 0.5019 35741TIP3 OH263796 0.134 3.482 10.832 0.1637 0.3351 -0.3202 35741TIP3 H163797 0.061 3.425 10.854 0.1270 0.6100 0.2886 35741TIP3 H263798 0.101 3.537 10.761 -0.2426 0.4966 -0.0117 35742TIP3 OH263799 5.070 1.696 1.713 -0.4554 0.0245 0.0792 35742TIP3 H163800 5.118 1.627 1.759 -1.4873 0.6958 2.2832 35742TIP3 H263801 5.113 1.777 1.740 -0.6639 0.4150 -0.7276 35743TIP3 OH263802 7.191 3.225 12.947 -0.1203 -0.3575 0.3705 35743TIP3 H163803 7.188 3.319 12.967 -0.2080 -0.4130 0.6247 35743TIP3 H263804 7.223 3.221 12.857 1.0400 -0.1398 0.7549 35744TIP3 OH263805 2.136 7.193 8.987 -0.2676 0.1680 -0.6553 35744TIP3 H163806 2.066 7.251 9.015 -1.3874 -1.9503 1.1996 35744TIP3 H263807 2.193 7.184 9.063 -0.9165 -2.2237 -0.3771 35745TIP3 OH263808 10.545 7.696 0.181 -0.2531 0.1748 -0.5758 35745TIP3 H163809 10.563 7.606 0.208 0.4365 0.3141 -0.5640 35745TIP3 H263810 10.462 7.717 0.225 0.4391 0.1254 0.8382 35746TIP3 OH263811 5.788 2.242 5.232 -0.3723 -0.3181 0.2122 35746TIP3 H163812 5.838 2.248 5.313 -0.1072 0.8387 -0.0221 35746TIP3 H263813 5.802 2.326 5.189 -1.2982 -0.5485 -0.5711 35747TIP3 OH263814 2.570 4.955 9.220 0.7410 0.2431 -0.0776 35747TIP3 H163815 2.509 4.892 9.258 2.3249 -1.7743 -0.7108 35747TIP3 H263816 2.648 4.904 9.200 2.6679 2.6747 0.6486 35748TIP3 OH263817 1.834 8.871 4.382 0.0822 0.0260 -0.2687 35748TIP3 H163818 1.861 8.792 4.335 -0.0902 0.1873 -0.6422 35748TIP3 H263819 1.909 8.930 4.375 -0.6293 0.7866 -2.0032 35749TIP3 OH263820 7.072 0.376 10.702 0.1748 -0.0055 -0.2929 35749TIP3 H163821 6.977 0.384 10.713 0.4017 0.0776 2.1438 35749TIP3 H263822 7.106 0.463 10.722 0.8797 -0.5477 1.0288 35750TIP3 OH263823 7.605 4.274 0.079 -0.5997 0.1515 -0.0621 35750TIP3 H163824 7.646 4.262 0.165 -1.6483 1.4236 0.6475 35750TIP3 H263825 7.655 4.345 0.039 0.3209 -0.8897 -0.8166 35751TIP3 OH263826 5.731 8.450 1.104 0.1408 -0.1503 0.3142 35751TIP3 H163827 5.793 8.455 1.177 -1.4809 0.0864 1.7478 35751TIP3 H263828 5.698 8.360 1.107 -0.8929 0.2270 0.7350 35752TIP3 OH263829 8.835 2.435 10.908 -0.5880 -0.5703 -0.2686 35752TIP3 H163830 8.877 2.517 10.883 0.3567 -0.3882 1.7260 35752TIP3 H263831 8.847 2.378 10.832 -2.2299 1.4035 -2.1407 35753TIP3 OH263832 6.032 7.633 10.086 -0.0902 -0.1832 -0.4813 35753TIP3 H163833 6.009 7.549 10.047 -0.2812 -0.7730 0.8620 35753TIP3 H263834 6.040 7.692 10.011 -0.1572 -1.3383 -1.4313 35754TIP3 OH263835 2.607 0.457 2.636 0.1351 -0.0574 -0.0222 35754TIP3 H163836 2.514 0.476 2.644 0.3049 1.2448 -0.7864 35754TIP3 H263837 2.618 0.427 2.545 0.5784 0.6571 -0.2144 35755TIP3 OH263838 6.346 5.773 9.580 -0.2962 -0.1108 -0.1345 35755TIP3 H163839 6.262 5.729 9.574 0.1541 -0.8429 -1.8213 35755TIP3 H263840 6.344 5.839 9.511 -0.3082 1.4016 1.2585 35756TIP3 OH263841 1.290 10.300 11.248 0.2037 -0.3012 -0.5187 35756TIP3 H163842 1.212 10.286 11.193 -1.0817 -0.0459 1.1670 35756TIP3 H263843 1.350 10.230 11.222 -1.4358 -1.8224 -0.4144 35757TIP3 OH263844 9.795 3.440 8.465 0.3559 -0.1523 -0.2099 35757TIP3 H163845 9.736 3.365 8.471 0.2150 -0.1988 -1.7556 35757TIP3 H263846 9.761 3.492 8.393 1.7495 0.2338 -0.6310 35758TIP3 OH263847 6.297 2.219 10.423 0.3067 0.1183 -0.0391 35758TIP3 H163848 6.234 2.231 10.353 -1.2497 1.7887 1.5634 35758TIP3 H263849 6.280 2.130 10.456 -0.4260 0.1326 -0.3757 35759TIP3 OH263850 8.469 1.616 2.003 -0.0039 -0.1710 0.3104 35759TIP3 H163851 8.491 1.697 1.958 -1.9761 1.7443 2.4839 35759TIP3 H263852 8.415 1.567 1.941 0.0412 0.8341 -0.5378 35760TIP3 OH263853 8.486 10.264 0.774 0.3287 -0.5141 0.7845 35760TIP3 H163854 8.514 10.178 0.806 -2.9219 -2.4238 -1.0139 35760TIP3 H263855 8.502 10.260 0.680 -1.3815 0.1801 0.4405 35761TIP3 OH263856 7.344 0.047 11.469 -0.0263 0.8393 -0.1972 35761TIP3 H163857 7.391 0.050 11.386 -0.3506 0.9302 -0.3734 35761TIP3 H263858 7.305 0.134 11.479 -1.5357 0.2745 -0.8470 35762TIP3 OH263859 6.856 6.913 11.220 0.0373 -0.2515 0.1592 35762TIP3 H163860 6.780 6.928 11.165 1.0755 0.1217 -1.2092 35762TIP3 H263861 6.861 6.817 11.228 -0.4212 -0.2855 0.0677 35763TIP3 OH263862 1.956 1.513 2.694 0.4322 -0.1798 -0.1611 35763TIP3 H163863 1.974 1.494 2.602 1.6291 2.0515 -0.4351 35763TIP3 H263864 2.043 1.521 2.734 -0.0743 -0.4768 1.0424 35764TIP3 OH263865 11.061 3.252 11.225 -0.0374 0.1446 0.2130 35764TIP3 H163866 11.123 3.315 11.261 -0.0521 -0.0385 0.5649 35764TIP3 H263867 11.090 3.167 11.258 0.5551 -0.1633 -1.0441 35765TIP3 OH263868 9.534 2.078 12.383 -0.1258 0.4863 0.2718 35765TIP3 H163869 9.556 2.039 12.468 -0.6866 1.5485 0.9202 35765TIP3 H263870 9.440 2.066 12.375 -0.1014 0.5473 -0.1347 35766TIP3 OH263871 4.079 1.909 11.573 0.9366 0.5643 0.4488 35766TIP3 H163872 4.135 1.919 11.650 2.2583 2.6478 -0.7013 35766TIP3 H263873 4.002 1.963 11.591 1.6195 1.7126 0.0156 35767TIP3 OH263874 3.142 11.457 9.772 0.5621 -0.0678 0.1311 35767TIP3 H163875 3.163 11.517 9.700 -0.0233 -0.0112 -0.0044 35767TIP3 H263876 3.049 11.438 9.760 0.6074 -0.5492 0.5130 35768TIP3 OH263877 9.995 11.228 12.394 -0.1161 -0.1652 -0.2673 35768TIP3 H163878 10.032 11.140 12.392 -0.2991 -0.2448 -0.1478 35768TIP3 H263879 9.923 11.222 12.456 -1.1344 -0.3260 -1.4345 35769TIP3 OH263880 11.492 10.380 11.919 -0.0457 0.3154 0.1882 35769TIP3 H163881 11.435 10.313 11.879 -0.4434 0.5474 0.3627 35769TIP3 H263882 11.580 10.345 11.908 -0.3576 -1.2783 2.1623 35770TIP3 OH263883 9.958 7.561 0.987 0.6073 -0.5060 -0.3417 35770TIP3 H163884 9.864 7.545 0.997 0.7287 -0.8750 0.2350 35770TIP3 H263885 9.968 7.588 0.896 -0.4916 2.5236 0.3081 35771TIP3 OH263886 2.010 5.570 3.020 0.3694 -0.0491 -0.0790 35771TIP3 H163887 2.071 5.593 3.090 1.5634 0.7413 -1.3151 35771TIP3 H263888 1.944 5.515 3.062 0.6736 0.9317 1.7916 35772TIP3 OH263889 0.493 6.351 1.711 0.3887 -0.0132 0.1708 35772TIP3 H163890 0.569 6.363 1.768 -0.2144 0.4174 0.8856 35772TIP3 H263891 0.428 6.412 1.743 -1.9291 -3.3080 2.4218 35773TIP3 OH263892 6.991 8.790 8.929 -0.0668 -0.1294 -0.2894 35773TIP3 H163893 6.920 8.825 8.875 -0.3070 -2.5932 -1.7140 35773TIP3 H263894 7.069 8.838 8.901 -0.7077 0.6846 -0.6975 35774TIP3 OH263895 2.817 0.878 0.447 -0.0437 -0.0114 -0.2857 35774TIP3 H163896 2.865 0.828 0.513 -0.7607 -1.4301 -0.8118 35774TIP3 H263897 2.751 0.927 0.497 0.1759 -0.1653 0.1583 35775TIP3 OH263898 10.237 2.323 8.324 0.6178 0.1034 -0.4507 35775TIP3 H163899 10.152 2.328 8.279 1.0008 -1.5768 -1.4283 35775TIP3 H263900 10.263 2.414 8.335 -1.5471 0.6992 0.3687 35776TIP3 OH263901 -0.014 10.868 3.148 0.3024 0.0316 -0.4006 35776TIP3 H163902 0.046 10.933 3.185 0.8772 0.1506 -1.5064 35776TIP3 H263903 -0.017 10.888 3.054 -1.8317 0.3128 -0.3271 35777TIP3 OH263904 9.535 2.781 1.610 -0.0481 -0.5299 0.2536 35777TIP3 H163905 9.440 2.780 1.623 -0.1520 0.5602 -0.2871 35777TIP3 H263906 9.569 2.827 1.686 0.0669 -1.0994 0.5468 35778TIP3 OH263907 1.182 11.213 10.812 0.6258 0.1064 0.0677 35778TIP3 H163908 1.152 11.124 10.792 1.0279 0.3029 -1.4839 35778TIP3 H263909 1.184 11.258 10.728 2.6091 0.9312 0.4965 35779TIP3 OH263910 11.455 6.959 3.558 -0.1302 0.2826 -0.2285 35779TIP3 H163911 11.369 6.963 3.517 0.0461 -2.8595 -1.2108 35779TIP3 H263912 11.448 6.889 3.623 1.0103 1.7920 1.6371 35780TIP3 OH263913 9.654 1.115 10.224 -0.2152 0.3917 0.2673 35780TIP3 H163914 9.604 1.167 10.287 -1.8239 -0.4108 -0.2859 35780TIP3 H263915 9.735 1.165 10.210 -0.7864 1.6663 1.3048 35781TIP3 OH263916 11.335 9.497 3.014 0.3305 -0.3741 0.5515 35781TIP3 H163917 11.318 9.539 3.098 -1.3871 1.1592 -0.4837 35781TIP3 H263918 11.429 9.507 3.000 0.0464 3.4719 0.2892 35782TIP3 OH263919 5.144 2.019 8.702 -0.4651 -0.1359 -0.0551 35782TIP3 H163920 5.078 2.073 8.658 -1.6690 -2.4019 -1.2200 35782TIP3 H263921 5.225 2.037 8.654 -0.4949 1.6224 0.4880 35783TIP3 OH263922 0.103 1.454 0.287 -0.1401 0.1911 0.1974 35783TIP3 H163923 0.134 1.509 0.359 1.9651 -1.1343 0.3911 35783TIP3 H263924 0.150 1.486 0.210 -0.2685 -0.1768 -0.0370 35784TIP3 OH263925 10.757 2.450 1.692 -0.3075 -0.9295 -0.2332 35784TIP3 H163926 10.703 2.372 1.678 1.0892 -1.9180 -0.2787 35784TIP3 H263927 10.780 2.446 1.784 1.5469 -1.8034 -0.6839 35785TIP3 OH263928 8.032 3.044 12.933 -0.0160 -0.8391 0.1395 35785TIP3 H163929 7.942 3.067 12.957 1.1716 2.7957 1.7589 35785TIP3 H263930 8.038 3.064 12.840 -0.5430 0.2154 0.3201 35786TIP3 OH263931 11.580 2.589 11.455 -0.2279 0.1541 0.0027 35786TIP3 H163932 11.568 2.505 11.497 -0.1047 0.1840 0.0982 35786TIP3 H263933 11.675 2.602 11.453 -0.2500 0.3349 0.0775 35787TIP3 OH263934 9.409 4.089 11.879 -0.2125 0.0708 -0.4730 35787TIP3 H163935 9.439 4.125 11.963 0.2928 0.9101 -1.0074 35787TIP3 H263936 9.315 4.072 11.894 -0.0775 -0.0323 0.3381 35788TIP3 OH263937 7.925 7.551 1.090 0.3357 0.2028 0.1937 35788TIP3 H163938 7.924 7.517 1.180 0.1216 0.4318 0.2793 35788TIP3 H263939 7.852 7.506 1.047 -0.7511 1.4492 0.6493 35789TIP3 OH263940 7.339 9.639 9.708 0.6559 -0.2502 -0.4653 35789TIP3 H163941 7.355 9.565 9.649 1.0226 -1.3468 0.9785 35789TIP3 H263942 7.256 9.619 9.750 1.3924 -0.5072 0.9031 35790TIP3 OH263943 4.496 11.108 11.861 -0.0085 0.7894 -0.6483 35790TIP3 H163944 4.569 11.138 11.916 1.0465 0.8806 -2.0480 35790TIP3 H263945 4.487 11.176 11.794 0.5086 -0.5846 -2.1670 35791TIP3 OH263946 3.180 4.258 10.783 -0.0728 0.2608 -0.0018 35791TIP3 H163947 3.181 4.164 10.764 -1.5153 0.4382 -1.0810 35791TIP3 H263948 3.240 4.268 10.857 1.3321 -1.2799 -0.8529 35792TIP3 OH263949 0.700 6.323 2.925 -0.1299 0.6488 0.4797 35792TIP3 H163950 0.763 6.351 2.859 -0.5575 2.2076 0.6839 35792TIP3 H263951 0.718 6.230 2.939 0.8652 0.6273 -0.8220 35793TIP3 OH263952 5.513 6.734 10.158 -0.1138 0.3995 0.0883 35793TIP3 H163953 5.556 6.700 10.079 1.0885 -1.7759 1.5592 35793TIP3 H263954 5.584 6.769 10.211 -0.7251 0.6159 0.7818 35794TIP3 OH263955 0.903 0.263 12.361 -0.2687 -0.3130 0.1064 35794TIP3 H163956 0.893 0.358 12.368 -0.8219 -0.3799 0.2472 35794TIP3 H263957 0.820 0.228 12.394 -0.4961 -0.8118 -0.9640 35795TIP3 OH263958 0.074 2.071 8.611 0.2467 -0.5821 0.4154 35795TIP3 H163959 0.105 2.075 8.520 0.5807 0.7131 0.5645 35795TIP3 H263960 0.141 2.020 8.657 1.0918 0.3992 0.3047 35796TIP3 OH263961 6.469 1.174 10.608 -0.1818 -0.1235 -0.1358 35796TIP3 H163962 6.443 1.242 10.545 -0.1359 -0.6053 -0.6796 35796TIP3 H263963 6.417 1.098 10.583 0.5507 -0.6058 -0.1912 35797TIP3 OH263964 1.835 7.746 2.705 0.4339 0.2265 -0.3159 35797TIP3 H163965 1.774 7.782 2.770 -0.8544 0.8449 -1.8045 35797TIP3 H263966 1.803 7.780 2.621 1.9667 -0.6636 -1.2989 35798TIP3 OH263967 10.436 9.194 2.277 -0.0788 0.3242 -0.2287 35798TIP3 H163968 10.486 9.113 2.285 -1.3147 -0.4213 0.3376 35798TIP3 H263969 10.409 9.215 2.367 -0.3046 1.0048 -0.4479 35799TIP3 OH263970 4.953 3.002 4.007 -0.4656 0.2066 0.3426 35799TIP3 H163971 4.987 2.919 4.040 1.4421 0.7532 -0.1073 35799TIP3 H263972 4.974 3.001 3.914 2.1022 2.2715 0.7882 35800TIP3 OH263973 11.654 6.589 2.321 0.0572 0.1881 0.3164 35800TIP3 H163974 11.636 6.499 2.295 -2.3744 0.9321 -0.9192 35800TIP3 H263975 11.740 6.608 2.282 -0.3246 -0.9725 -1.1879 35801TIP3 OH263976 4.070 9.600 12.422 0.0031 0.8073 -0.4376 35801TIP3 H163977 4.062 9.505 12.430 -0.3303 0.9971 2.7288 35801TIP3 H263978 4.138 9.613 12.355 -0.1447 -1.6167 -1.1362 35802TIP3 OH263979 1.443 10.085 10.954 0.2938 0.2719 -0.3623 35802TIP3 H163980 1.452 10.004 10.904 3.6911 1.1844 -1.5075 35802TIP3 H263981 1.389 10.142 10.899 -0.2545 -0.4299 -0.5733 35803TIP3 OH263982 3.878 8.291 0.973 0.4741 -0.5593 -0.1086 35803TIP3 H163983 3.948 8.354 0.956 -0.8993 1.3579 0.9617 35803TIP3 H263984 3.838 8.276 0.887 0.9818 -0.1549 -0.4210 35804TIP3 OH263985 7.160 5.550 1.693 -0.3481 0.7858 -0.0262 35804TIP3 H163986 7.149 5.559 1.788 0.5118 -0.3997 0.2084 35804TIP3 H263987 7.191 5.461 1.681 -1.2659 0.6392 -1.5162 35805TIP3 OH263988 8.809 3.261 9.296 -0.8344 -0.2897 0.5519 35805TIP3 H163989 8.904 3.267 9.284 -0.6087 0.3120 2.4044 35805TIP3 H263990 8.786 3.340 9.345 -2.3801 -0.1934 -0.2680 35806TIP3 OH263991 8.973 6.129 3.948 -0.1444 0.1363 -0.1879 35806TIP3 H163992 8.929 6.046 3.929 1.1827 -0.8523 0.8060 35806TIP3 H263993 8.939 6.190 3.883 -1.0235 -1.2327 -1.0661 35807TIP3 OH263994 7.870 2.335 9.104 -0.0829 -0.8117 0.2033 35807TIP3 H163995 7.791 2.285 9.087 -0.5993 -0.3035 1.0623 35807TIP3 H263996 7.934 2.270 9.134 -0.8136 -0.9464 1.5191 35808TIP3 OH263997 10.370 10.795 2.913 -0.3112 -0.1465 0.2424 35808TIP3 H163998 10.399 10.805 3.004 0.0181 -1.8848 0.3604 35808TIP3 H263999 10.310 10.720 2.915 -0.4788 -0.0597 -0.9319 35809TIP3 OH264000 7.578 10.646 1.222 -0.2363 -0.0367 -0.1083 35809TIP3 H164001 7.644 10.590 1.263 1.0201 -0.2363 -2.2580 35809TIP3 H264002 7.592 10.732 1.261 -1.4097 -0.8695 2.3597 35810TIP3 OH264003 5.289 4.342 12.593 0.4331 -0.1020 -0.0524 35810TIP3 H164004 5.294 4.253 12.630 -0.9895 -1.0878 -2.0395 35810TIP3 H264005 5.195 4.363 12.595 0.6863 1.0856 -0.2541 35811TIP3 OH264006 6.283 7.085 0.035 -0.1987 -0.4062 -0.1655 35811TIP3 H164007 6.233 7.005 0.053 -3.2438 1.5790 1.1900 35811TIP3 H264008 6.306 7.119 0.122 -1.8466 1.7076 -0.4442 35812TIP3 OH264009 5.729 6.216 1.691 -0.4757 0.0717 -0.2508 35812TIP3 H164010 5.677 6.182 1.618 0.1128 -0.5957 -0.3798 35812TIP3 H264011 5.665 6.244 1.756 -0.9984 -0.6307 -0.4480 35813TIP3 OH264012 5.332 2.557 2.239 0.3940 -0.7090 -0.3005 35813TIP3 H164013 5.321 2.610 2.161 1.2137 1.0430 0.7101 35813TIP3 H264014 5.305 2.469 2.213 0.2256 -0.0786 -2.4008 35814TIP3 OH264015 9.189 8.628 0.095 -0.0498 -0.9275 0.6619 35814TIP3 H164016 9.111 8.653 0.144 1.0451 -2.3509 3.3030 35814TIP3 H264017 9.237 8.570 0.153 2.7329 -0.5848 -1.0867 35815TIP3 OH264018 10.817 3.996 9.449 0.5015 -0.1482 -0.2339 35815TIP3 H164019 10.906 3.964 9.463 0.8592 -0.2157 -2.3100 35815TIP3 H264020 10.767 3.960 9.523 1.9500 -1.1093 0.3293 35816TIP3 OH264021 0.314 4.378 2.760 0.1409 -0.0253 -0.0597 35816TIP3 H164022 0.299 4.418 2.674 0.4834 0.4739 0.1129 35816TIP3 H264023 0.381 4.433 2.801 -0.3445 0.0019 0.7074 35817TIP3 OH264024 9.569 5.087 12.710 0.5177 -0.2313 -0.1602 35817TIP3 H164025 9.625 5.084 12.633 1.7597 3.0038 0.4688 35817TIP3 H264026 9.484 5.118 12.677 1.0749 1.2441 -0.2850 35818TIP3 OH264027 4.789 8.829 3.641 0.3043 -0.0114 -0.5384 35818TIP3 H164028 4.697 8.835 3.668 0.1357 -2.7691 -0.1824 35818TIP3 H264029 4.837 8.868 3.714 -0.5187 0.1117 -0.0401 35819TIP3 OH264030 7.363 5.122 3.826 -0.2956 0.3000 -0.3773 35819TIP3 H164031 7.435 5.113 3.764 1.6444 2.8532 1.2526 35819TIP3 H264032 7.383 5.059 3.896 0.1141 0.6352 -0.1830 35820TIP3 OH264033 4.880 11.537 0.644 -0.1264 0.1236 0.5870 35820TIP3 H164034 4.867 11.447 0.673 0.2379 0.3130 1.3693 35820TIP3 H264035 4.828 11.545 0.565 -0.4897 -0.6554 0.7434 35821TIP3 OH264036 6.954 10.089 13.012 0.9045 -0.2043 -0.3878 35821TIP3 H164037 6.971 10.141 12.933 0.9085 -0.8316 -0.8093 35821TIP3 H264038 6.941 10.000 12.979 2.5385 -0.7897 0.4679 35822TIP3 OH264039 2.251 6.694 8.526 0.0923 -0.6222 -0.2447 35822TIP3 H164040 2.278 6.628 8.589 1.8756 -0.4790 -0.8024 35822TIP3 H264041 2.260 6.777 8.573 -1.1259 -0.6726 0.1166 35823TIP3 OH264042 9.704 7.740 10.171 -0.1388 0.7563 0.3584 35823TIP3 H164043 9.621 7.695 10.187 0.1034 0.0452 -0.3395 35823TIP3 H264044 9.714 7.800 10.246 -1.3460 0.9612 0.3720 35824TIP3 OH264045 7.764 0.751 2.922 -0.1798 1.0204 0.0886 35824TIP3 H164046 7.731 0.752 3.012 -0.9012 -0.3620 -0.1387 35824TIP3 H264047 7.853 0.718 2.929 -0.7587 -0.5850 0.1600 35825TIP3 OH264048 8.052 2.304 4.550 -0.4268 -0.6737 -0.4441 35825TIP3 H164049 8.054 2.278 4.643 -0.5198 2.6231 0.6059 35825TIP3 H264050 7.966 2.276 4.520 -1.4227 0.3913 1.2333 35826TIP3 OH264051 6.623 6.649 1.015 0.5609 -0.3795 0.2700 35826TIP3 H164052 6.627 6.667 0.921 -0.9371 0.8788 0.3973 35826TIP3 H264053 6.652 6.731 1.056 1.5320 -1.0295 0.9201 35827TIP3 OH264054 2.395 6.081 8.513 -0.1353 -0.6274 0.0564 35827TIP3 H164055 2.441 6.148 8.564 -0.4789 -1.0950 1.0119 35827TIP3 H264056 2.409 6.106 8.422 2.5959 -1.1471 0.2592 35828TIP3 OH264057 11.188 7.227 4.239 0.3634 0.1536 0.4371 35828TIP3 H164058 11.156 7.159 4.298 1.2858 -0.7707 -0.0728 35828TIP3 H264059 11.116 7.290 4.233 -0.1164 -0.2338 1.7446 35829TIP3 OH264060 7.378 6.612 10.663 -0.0471 -0.8441 -0.2458 35829TIP3 H164061 7.461 6.629 10.708 0.9182 -1.2808 -1.7608 35829TIP3 H264062 7.371 6.682 10.598 -0.7701 -0.9193 -0.2583 35830TIP3 OH264063 8.981 2.140 9.697 0.3024 0.2373 -0.0184 35830TIP3 H164064 9.063 2.092 9.708 0.5389 0.7414 0.5012 35830TIP3 H264065 8.914 2.072 9.687 0.8901 -0.1777 -1.3360 35831TIP3 OH264066 2.749 9.207 12.513 -0.1743 -0.1539 0.2178 35831TIP3 H164067 2.681 9.141 12.526 0.2803 -0.2948 2.2547 35831TIP3 H264068 2.815 9.187 12.580 0.0466 2.2299 0.8129 35832TIP3 OH264069 11.173 6.049 11.488 0.2000 -0.4334 -0.3724 35832TIP3 H164070 11.152 6.064 11.395 -1.3877 0.0528 0.0296 35832TIP3 H264071 11.260 6.009 11.487 0.3550 -0.1308 -2.0532 35833TIP3 OH264072 8.792 4.669 12.431 0.0985 -0.1787 0.0391 35833TIP3 H164073 8.824 4.579 12.439 1.9618 0.5005 0.7486 35833TIP3 H264074 8.831 4.702 12.350 -2.1694 -0.5517 -1.3180 35834TIP3 OH264075 5.237 0.282 10.303 -0.1626 0.0727 0.3658 35834TIP3 H164076 5.248 0.194 10.338 2.0925 -0.7371 -2.1412 35834TIP3 H264077 5.291 0.337 10.360 -0.8267 -0.2672 1.3598 35835TIP3 OH264078 9.668 9.292 2.875 -0.1594 -0.3227 -0.1202 35835TIP3 H164079 9.731 9.253 2.814 2.3609 -2.4972 3.4977 35835TIP3 H264080 9.716 9.366 2.914 -0.1171 -1.3665 1.9313 35836TIP3 OH264081 11.783 3.748 1.782 0.4252 -0.1570 -0.1014 35836TIP3 H164082 11.824 3.697 1.712 -2.3707 -1.8319 -0.6907 35836TIP3 H264083 11.706 3.697 1.807 -0.0383 1.6209 2.5163 35837TIP3 OH264084 8.900 0.815 0.083 -0.0219 -0.4327 -0.0611 35837TIP3 H164085 8.822 0.798 0.030 1.3039 -1.2260 -1.8531 35837TIP3 H264086 8.946 0.885 0.038 0.7082 -0.5236 0.5161 35838TIP3 OH264087 2.708 10.314 11.638 0.5748 0.2923 -0.4160 35838TIP3 H164088 2.709 10.358 11.723 -0.3630 1.3743 -0.9338 35838TIP3 H264089 2.749 10.377 11.579 -0.8170 0.5261 -1.1749 35839TIP3 OH264090 11.818 7.578 -0.020 0.0023 -0.3925 0.4991 35839TIP3 H164091 11.734 7.558 0.023 0.1507 -0.2097 0.8763 35839TIP3 H264092 11.852 7.654 0.027 0.7227 -0.9048 0.8233 35840TIP3 OH264093 1.346 9.966 1.115 -0.6613 -0.4465 -0.3434 35840TIP3 H164094 1.424 9.914 1.095 -0.0968 -0.3423 1.3759 35840TIP3 H264095 1.296 9.967 1.034 0.9699 -0.7796 -1.4027 35841TIP3 OH264096 9.023 7.828 4.622 0.1493 -0.1973 -0.1175 35841TIP3 H164097 8.981 7.834 4.707 2.2383 -0.5772 1.0161 35841TIP3 H264098 9.039 7.734 4.610 0.3658 -0.0969 -0.6654 35842TIP3 OH264099 9.397 11.195 1.189 0.3195 -0.3588 -0.1192 35842TIP3 H164100 9.474 11.174 1.242 -0.1110 3.0011 2.1822 35842TIP3 H264101 9.332 11.130 1.213 1.6437 -1.8393 -0.3432 35843TIP3 OH264102 9.660 0.790 11.305 -0.3456 0.2727 0.1490 35843TIP3 H164103 9.635 0.847 11.378 -1.4978 -0.1621 0.1135 35843TIP3 H264104 9.587 0.729 11.296 0.7389 -1.0783 0.0394 35844TIP3 OH264105 6.459 0.884 12.785 0.5734 -0.2009 -0.0827 35844TIP3 H164106 6.449 0.896 12.880 0.7940 2.1566 -0.3145 35844TIP3 H264107 6.380 0.838 12.758 0.4451 -0.7844 1.2153 35845TIP3 OH264108 2.040 5.427 8.125 -0.0852 -0.8884 0.5505 35845TIP3 H164109 2.075 5.389 8.044 1.4945 1.6318 -0.0636 35845TIP3 H264110 1.971 5.487 8.095 1.4761 1.1468 0.8554 35846TIP3 OH264111 8.901 1.418 1.599 -0.2456 -0.1827 -0.0844 35846TIP3 H164112 8.936 1.349 1.544 0.8152 -0.1002 0.4565 35846TIP3 H264113 8.970 1.484 1.603 -0.9552 0.5857 -0.0073 35847TIP3 OH264114 10.073 0.142 11.063 0.2354 0.0418 -0.0730 35847TIP3 H164115 10.145 0.205 11.070 0.0144 0.6580 -2.5323 35847TIP3 H264116 10.021 0.172 10.988 -2.1409 -0.8601 1.1006 35848TIP3 OH264117 2.981 7.159 0.783 0.1309 -0.6033 0.2138 35848TIP3 H164118 2.901 7.198 0.748 1.1834 0.2300 -1.4247 35848TIP3 H264119 3.051 7.212 0.747 1.4256 -0.8831 2.1745 35849TIP3 OH264120 6.655 0.424 8.993 0.7041 -0.1519 -0.2394 35849TIP3 H164121 6.622 0.403 8.906 1.1699 -0.7146 -0.2811 35849TIP3 H264122 6.747 0.399 8.992 0.6844 -0.2957 0.4577 35850TIP3 OH264123 0.347 3.689 4.078 0.3821 0.2146 -0.3461 35850TIP3 H164124 0.442 3.700 4.071 0.4267 0.5273 0.6232 35850TIP3 H264125 0.332 3.660 4.168 -0.4439 0.2101 -0.4736 35851TIP3 OH264126 10.607 10.777 9.525 -0.5879 0.5846 -0.1737 35851TIP3 H164127 10.665 10.737 9.459 0.1447 -0.5828 1.1058 35851TIP3 H264128 10.528 10.724 9.522 -0.5875 0.5838 -0.1741 35852TIP3 OH264129 5.476 11.509 11.825 0.8058 -0.3818 0.7222 35852TIP3 H164130 5.548 11.572 11.832 0.9517 -0.4261 -0.2324 35852TIP3 H264131 5.515 11.425 11.849 2.0432 -1.0491 -2.9276 35853TIP3 OH264132 9.673 3.793 9.804 -0.5243 0.0239 -0.1648 35853TIP3 H164133 9.613 3.845 9.857 -0.4654 -0.4973 0.4254 35853TIP3 H264134 9.617 3.728 9.760 -0.5008 0.0970 -0.3044 35854TIP3 OH264135 4.539 11.567 2.151 0.3349 0.1569 -0.3956 35854TIP3 H164136 4.484 11.499 2.190 1.6647 -1.2782 -0.9393 35854TIP3 H264137 4.573 11.616 2.226 -0.3257 -0.0068 0.0200 35855TIP3 OH264138 4.242 8.790 3.919 0.2076 0.4057 0.3256 35855TIP3 H164139 4.325 8.822 3.954 -0.4854 0.0737 2.4068 35855TIP3 H264140 4.177 8.856 3.945 -0.4968 -0.3810 0.6464 35856TIP3 OH264141 4.641 2.485 4.518 0.4660 0.2298 0.1239 35856TIP3 H164142 4.733 2.500 4.496 0.4608 0.5139 0.2861 35856TIP3 H264143 4.601 2.572 4.514 -0.0253 -0.0363 -0.9861 35857TIP3 OH264144 9.309 2.059 11.505 -0.5500 -0.2256 -0.4793 35857TIP3 H164145 9.353 2.122 11.562 -0.8543 -0.1654 -0.3095 35857TIP3 H264146 9.380 2.002 11.474 -0.4615 -0.6212 0.4218 35858TIP3 OH264147 8.321 8.787 11.874 -0.0500 0.1273 0.7762 35858TIP3 H164148 8.296 8.850 11.807 -0.3497 0.9138 1.6000 35858TIP3 H264149 8.356 8.841 11.946 1.0707 -0.7483 0.9077 35859TIP3 OH264150 9.805 3.026 4.449 -0.1941 -0.5483 0.4464 35859TIP3 H164151 9.847 2.997 4.368 0.7151 -0.2081 0.7816 35859TIP3 H264152 9.828 3.119 4.455 -1.4688 -0.2024 0.3591 35860TIP3 OH264153 11.227 4.400 1.355 0.3257 0.2182 -0.0320 35860TIP3 H164154 11.271 4.315 1.348 0.5560 0.4732 -4.5033 35860TIP3 H264155 11.291 4.456 1.398 1.6400 -1.0261 -0.2880 35861TIP3 OH264156 5.939 7.565 1.336 0.0805 -0.0695 0.8321 35861TIP3 H164157 5.865 7.505 1.330 0.5820 -0.5975 -0.2554 35861TIP3 H264158 6.007 7.526 1.280 1.1572 0.4443 1.7297 35862TIP3 OH264159 6.494 5.974 9.097 0.4893 -0.6643 0.1259 35862TIP3 H164160 6.582 6.009 9.078 0.7097 -0.8305 0.8302 35862TIP3 H264161 6.434 6.043 9.067 0.8952 -0.0735 0.6494 35863TIP3 OH264162 7.294 6.083 0.785 -0.2635 -0.7017 -0.5189 35863TIP3 H164163 7.340 6.144 0.842 -0.2398 -0.6054 -0.6401 35863TIP3 H264164 7.342 6.000 0.794 -1.3199 -1.1968 0.9827 35864TIP3 OH264165 9.638 4.176 11.517 0.1125 -0.5094 0.1464 35864TIP3 H164166 9.622 4.214 11.431 2.9874 -1.4821 -0.9422 35864TIP3 H264167 9.597 4.089 11.513 2.6690 -1.7617 -1.4524 35865TIP3 OH264168 8.602 7.184 12.241 0.1772 -0.2195 -0.2218 35865TIP3 H164169 8.627 7.094 12.219 -0.3943 -0.7058 1.0466 35865TIP3 H264170 8.682 7.235 12.230 0.2694 -0.6797 -1.9602 35866TIP3 OH264171 8.520 6.584 4.619 0.0705 -0.1162 -0.1620 35866TIP3 H164172 8.523 6.500 4.665 1.0528 0.3775 0.7089 35866TIP3 H264173 8.547 6.564 4.530 -0.2054 -0.8027 -0.0989 35867TIP3 OH264174 9.277 10.407 0.745 0.3606 -0.3887 0.3603 35867TIP3 H164175 9.275 10.353 0.666 -0.6756 0.6735 -0.3619 35867TIP3 H264176 9.344 10.365 0.800 0.7996 -1.3997 -0.8801 35868TIP3 OH264177 2.464 11.249 12.390 0.1153 -0.5965 0.6569 35868TIP3 H164178 2.488 11.157 12.400 0.1587 -0.5282 1.1879 35868TIP3 H264179 2.497 11.272 12.303 -2.1891 -1.7900 -0.6310 35869TIP3 OH264180 2.118 8.000 4.281 0.5325 -0.4028 -0.5532 35869TIP3 H164181 2.178 8.064 4.242 -0.1335 0.2619 -0.5221 35869TIP3 H264182 2.130 8.011 4.376 -1.0269 1.1697 -0.4689 35870TIP3 OH264183 11.785 1.225 9.425 0.2507 1.1266 0.5145 35870TIP3 H164184 11.856 1.259 9.372 0.8407 1.0952 1.2695 35870TIP3 H264185 11.722 1.297 9.429 -1.0788 0.2686 -2.3924 35871TIP3 OH264186 8.198 4.391 11.649 0.3610 0.2088 -0.4532 35871TIP3 H164187 8.126 4.443 11.615 2.1029 2.3300 -1.0770 35871TIP3 H264188 8.242 4.357 11.571 0.4117 -0.5662 -0.0959 35872TIP3 OH264189 0.741 7.097 12.017 -0.1715 0.1257 0.2837 35872TIP3 H164190 0.810 7.030 12.022 -0.6127 -0.3491 0.1001 35872TIP3 H264191 0.772 7.167 12.075 0.0864 -0.4245 0.8251 35873TIP3 OH264192 8.214 6.836 4.969 -0.3595 -0.1240 0.2430 35873TIP3 H164193 8.303 6.873 4.966 -0.7264 0.7233 -0.7644 35873TIP3 H264194 8.210 6.778 4.892 -1.1241 0.9459 -0.5545 35874TIP3 OH264195 7.636 0.916 1.695 -0.1009 0.0103 -0.4585 35874TIP3 H164196 7.558 0.966 1.719 0.9806 0.9887 1.1591 35874TIP3 H264197 7.605 0.826 1.690 -1.1767 0.2444 1.0819 35875TIP3 OH264198 1.920 6.129 11.400 -0.3147 -0.3766 0.1698 35875TIP3 H164199 1.951 6.219 11.397 -0.0197 -0.5147 -1.1383 35875TIP3 H264200 1.845 6.132 11.461 0.1802 0.5760 0.7562 35876TIP3 OH264201 2.693 5.038 2.059 -0.3747 -0.1378 -0.0467 35876TIP3 H164202 2.718 5.007 1.972 -0.1645 2.4388 -0.9847 35876TIP3 H264203 2.615 5.091 2.043 -0.7110 -0.1515 1.4626 35877TIP3 OH264204 8.294 10.398 4.721 0.2254 0.1918 0.1963 35877TIP3 H164205 8.303 10.326 4.659 2.1063 1.5116 -1.1584 35877TIP3 H264206 8.373 10.396 4.773 0.2757 1.2114 0.1874 35878TIP3 OH264207 3.059 7.527 11.964 -0.5325 -0.5805 -0.4111 35878TIP3 H164208 3.144 7.538 12.006 -0.7218 -2.3215 0.5244 35878TIP3 H264209 3.079 7.497 11.875 -0.1678 -0.6140 -0.3186 35879TIP3 OH264210 1.613 8.152 3.585 -0.2140 0.0038 0.5821 35879TIP3 H164211 1.648 8.231 3.628 -1.5504 1.2567 -0.5168 35879TIP3 H264212 1.524 8.177 3.560 -0.6535 -1.8743 0.1686 35880TIP3 OH264213 7.098 1.071 9.387 -0.9463 0.0919 -0.0440 35880TIP3 H164214 7.176 1.015 9.383 0.8782 2.4577 0.4827 35880TIP3 H264215 7.084 1.099 9.297 -0.7159 0.2855 -0.0196 35881TIP3 OH264216 0.456 9.706 2.148 -0.1043 0.1492 -0.1474 35881TIP3 H164217 0.473 9.636 2.211 0.4699 1.2750 1.0038 35881TIP3 H264218 0.526 9.770 2.163 -1.3982 1.6453 -0.1566 35882TIP3 OH264219 2.605 11.629 2.256 0.2638 0.2608 0.1427 35882TIP3 H164220 2.578 11.721 2.253 -1.1750 -0.1622 -0.7679 35882TIP3 H264221 2.604 11.607 2.349 2.0024 1.5188 0.5084 35883TIP3 OH264222 7.480 6.050 1.516 -0.9989 -0.1501 0.1261 35883TIP3 H164223 7.388 6.061 1.492 -1.3777 -0.9057 1.1647 35883TIP3 H264224 7.493 5.955 1.519 -0.1981 -0.0489 0.0299 35884TIP3 OH264225 8.957 2.862 10.290 0.6638 0.0514 0.5597 35884TIP3 H164226 9.010 2.932 10.327 2.2640 -1.2688 0.8836 35884TIP3 H264227 8.988 2.854 10.200 -1.6919 1.7864 -0.4992 35885TIP3 OH264228 6.840 4.619 1.100 0.2342 0.7401 -0.4900 35885TIP3 H164229 6.859 4.656 1.186 -0.2738 -1.6320 0.7319 35885TIP3 H264230 6.758 4.660 1.074 0.0788 1.0564 0.4587 35886TIP3 OH264231 4.792 1.500 3.593 0.7477 0.0707 0.2317 35886TIP3 H164232 4.700 1.475 3.607 1.1500 -2.3724 -0.9341 35886TIP3 H264233 4.837 1.470 3.672 0.6865 0.5549 0.4565 35887TIP3 OH264234 5.281 3.414 8.283 0.0932 0.0297 -0.1897 35887TIP3 H164235 5.232 3.336 8.260 1.3326 -0.5704 -0.9069 35887TIP3 H264236 5.246 3.482 8.225 -0.4663 -0.1641 -0.0863 35888TIP3 OH264237 10.349 0.264 4.082 0.5572 -0.3833 0.1975 35888TIP3 H164238 10.422 0.206 4.063 -0.3847 -1.0012 -1.8082 35888TIP3 H264239 10.381 0.321 4.153 2.4032 -1.6178 0.4215 35889TIP3 OH264240 11.062 11.572 3.262 -0.2420 -0.4321 0.3699 35889TIP3 H164241 11.003 11.634 3.305 -0.9959 -0.9244 0.0743 35889TIP3 H264242 11.149 11.609 3.274 -0.3650 -0.7039 2.6092 35890TIP3 OH264243 11.554 3.326 11.997 -0.0331 -0.2366 -0.2320 35890TIP3 H164244 11.618 3.285 12.055 -0.6699 0.6419 1.1560 35890TIP3 H264245 11.569 3.420 12.008 -0.9661 -0.0366 -0.5737 35891TIP3 OH264246 3.913 5.698 12.800 -0.1899 0.7887 0.1005 35891TIP3 H164247 3.866 5.773 12.838 -1.7832 0.7080 -1.5905 35891TIP3 H264248 3.862 5.622 12.828 1.3430 0.2815 1.6901 35892TIP3 OH264249 9.741 6.718 1.294 -0.2960 -0.5499 0.1869 35892TIP3 H164250 9.737 6.630 1.329 -0.8910 -1.5680 -2.2124 35892TIP3 H264251 9.668 6.764 1.335 0.4916 -0.8812 2.0550 35893TIP3 OH264252 5.128 0.161 8.273 -0.0050 0.5878 -0.2555 35893TIP3 H164253 5.079 0.090 8.231 -0.8222 0.0443 1.5580 35893TIP3 H264254 5.084 0.240 8.244 -0.4669 0.2376 -0.5337 35894TIP3 OH264255 11.471 8.738 0.998 0.3816 -0.1255 0.0573 35894TIP3 H164256 11.418 8.662 1.023 0.6267 -0.5706 -0.7216 35894TIP3 H264257 11.552 8.700 0.964 0.2896 0.4568 -0.8520 35895TIP3 OH264258 1.852 11.834 9.082 -0.1800 -0.3242 -0.0385 35895TIP3 H164259 1.797 11.910 9.060 1.4034 1.5758 2.1357 35895TIP3 H264260 1.799 11.783 9.143 -0.2462 0.4944 0.5984 35896TIP3 OH264261 6.538 5.700 10.305 -0.8027 0.1609 -0.4250 35896TIP3 H164262 6.458 5.647 10.301 0.5716 -2.1226 0.6581 35896TIP3 H264263 6.560 5.704 10.398 0.6911 0.1801 -0.7496 35897TIP3 OH264264 4.194 8.031 10.739 -0.2751 0.0806 -0.1997 35897TIP3 H164265 4.204 7.937 10.754 -2.1557 -0.1473 -0.1005 35897TIP3 H264266 4.270 8.070 10.782 -0.7544 -1.2282 1.9946 35898TIP3 OH264267 0.957 0.731 10.072 -0.2229 0.1382 0.0347 35898TIP3 H164268 0.877 0.781 10.084 0.3027 0.8634 0.6096 35898TIP3 H264269 0.990 0.716 10.161 1.1881 1.3833 -0.2391 35899TIP3 OH264270 0.521 11.834 8.206 -0.1023 0.1546 0.3521 35899TIP3 H164271 0.567 11.917 8.195 0.8391 -0.3402 0.4037 35899TIP3 H264272 0.496 11.808 8.117 0.2653 0.1381 0.2507 35900TIP3 OH264273 8.818 9.940 2.786 0.2500 0.2462 -0.6919 35900TIP3 H164274 8.893 9.991 2.753 1.7449 0.5909 2.8050 35900TIP3 H264275 8.853 9.852 2.799 -0.1403 0.2386 0.3353 35901TIP3 OH264276 2.512 3.192 2.603 0.1120 0.3046 -0.1789 35901TIP3 H164277 2.419 3.193 2.581 -0.3938 -2.3219 1.3637 35901TIP3 H264278 2.520 3.251 2.678 -0.4862 0.0063 0.1303 35902TIP3 OH264279 11.852 9.134 12.579 -0.2708 0.3064 0.1186 35902TIP3 H164280 11.798 9.192 12.633 0.7860 1.5361 -0.0933 35902TIP3 H264281 11.921 9.191 12.545 0.6348 -1.0300 -0.3471 35903TIP3 OH264282 3.978 6.869 1.953 0.2070 0.5234 -0.3662 35903TIP3 H164283 3.988 6.807 2.025 0.6672 2.2131 1.0986 35903TIP3 H264284 3.949 6.951 1.995 0.7597 1.6428 -2.0563 35904TIP3 OH264285 8.382 11.011 12.749 -0.0178 -0.4401 0.4502 35904TIP3 H164286 8.301 11.058 12.728 0.5544 0.3856 0.0049 35904TIP3 H264287 8.451 11.066 12.711 0.7559 -1.0631 0.9388 35905TIP3 OH264288 4.666 5.400 9.635 -0.1875 -0.1604 -0.0068 35905TIP3 H164289 4.711 5.321 9.603 -1.5590 -1.2093 0.5414 35905TIP3 H264290 4.592 5.411 9.575 -0.9667 -0.2933 0.8990 35906TIP3 OH264291 1.547 10.381 4.650 0.0005 -0.2714 0.2433 35906TIP3 H164292 1.560 10.286 4.649 -1.7581 -0.5425 -1.2341 35906TIP3 H264293 1.629 10.417 4.616 1.1019 -1.1464 1.8355 35907TIP3 OH264294 11.185 8.412 9.539 -0.4463 -0.3421 -0.6086 35907TIP3 H164295 11.210 8.504 9.550 2.5518 -1.1614 0.1970 35907TIP3 H264296 11.223 8.386 9.455 0.0778 -1.2465 -0.1010 35908TIP3 OH264297 0.681 5.719 12.840 0.3374 0.0134 -0.5224 35908TIP3 H164298 0.692 5.630 12.810 -1.0708 -0.3643 -0.0308 35908TIP3 H264299 0.750 5.732 12.905 -0.9262 -1.6211 1.2584 35909TIP3 OH264300 4.787 1.458 10.160 0.4871 -0.1859 0.1413 35909TIP3 H164301 4.698 1.486 10.140 -0.6288 -1.3951 2.8327 35909TIP3 H264302 4.782 1.362 10.163 1.9994 -0.2977 -0.0707 35910TIP3 OH264303 4.545 3.656 3.763 -0.2465 0.5153 0.6981 35910TIP3 H164304 4.593 3.588 3.810 0.3166 0.1679 -0.3492 35910TIP3 H264305 4.506 3.610 3.689 -0.1147 1.2818 0.1480 35911TIP3 OH264306 9.714 6.740 12.344 0.2712 -0.4611 0.1360 35911TIP3 H164307 9.658 6.724 12.420 -1.7805 -4.0448 -1.8779 35911TIP3 H264308 9.653 6.752 12.271 2.1374 -0.8739 -1.5856 35912TIP3 OH264309 4.605 7.720 0.682 0.7211 -0.6123 -0.5143 35912TIP3 H164310 4.523 7.741 0.637 0.7619 1.2366 0.1888 35912TIP3 H264311 4.658 7.676 0.616 -0.1978 -0.2875 -1.4996 35913TIP3 OH264312 8.448 2.714 8.151 0.0584 0.5211 0.0342 35913TIP3 H164313 8.504 2.640 8.129 1.7401 1.9708 -0.7237 35913TIP3 H264314 8.363 2.674 8.171 1.0743 -1.6547 0.3034 35914TIP3 OH264315 8.393 1.783 11.210 0.1132 0.4285 0.2244 35914TIP3 H164316 8.401 1.721 11.137 -1.6483 -1.2389 1.3495 35914TIP3 H264317 8.314 1.756 11.256 1.6549 0.7885 3.3691 35915TIP3 OH264318 4.899 1.012 8.784 0.0025 -0.3113 -0.2179 35915TIP3 H164319 4.843 0.938 8.760 -0.2171 -0.5036 0.8448 35915TIP3 H264320 4.837 1.083 8.805 0.1273 -0.4993 0.8750 35916TIP3 OH264321 7.731 3.016 0.281 -0.1516 0.1911 0.1056 35916TIP3 H164322 7.717 3.005 0.187 -1.6867 1.6497 0.1247 35916TIP3 H264323 7.802 3.080 0.288 -0.7702 0.9113 -0.0897 35917TIP3 OH264324 7.921 8.825 2.025 -0.5594 0.0078 0.1501 35917TIP3 H164325 7.877 8.899 2.067 -0.7279 -0.5092 0.9036 35917TIP3 H264326 7.990 8.866 1.973 0.1185 0.6443 1.4828 35918TIP3 OH264327 10.590 8.412 4.048 -0.7487 -0.7089 -0.2270 35918TIP3 H164328 10.592 8.505 4.029 3.9788 -0.2639 1.1248 35918TIP3 H264329 10.640 8.372 3.976 0.9115 -1.5135 1.2936 35919TIP3 OH264330 1.616 3.310 11.162 0.2675 0.0156 -0.1856 35919TIP3 H164331 1.628 3.355 11.246 -1.1973 0.1339 -0.0175 35919TIP3 H264332 1.681 3.349 11.104 -0.1818 1.5220 0.2909 35920TIP3 OH264333 6.656 6.549 1.787 0.1480 0.0888 0.1665 35920TIP3 H164334 6.691 6.636 1.768 1.9375 -0.9913 -1.9618 35920TIP3 H264335 6.732 6.497 1.812 -0.5119 -1.4120 -0.8032 35921TIP3 OH264336 7.511 4.829 1.266 0.0255 -0.1361 -0.1988 35921TIP3 H164337 7.463 4.904 1.302 2.4588 1.1233 0.6972 35921TIP3 H264338 7.504 4.839 1.171 -1.2357 0.1291 -0.0928 35922TIP3 OH264339 4.044 1.100 0.290 0.1179 0.4305 -0.6926 35922TIP3 H164340 4.098 1.121 0.366 -0.0156 2.6586 -1.1656 35922TIP3 H264341 3.981 1.172 0.284 0.2198 0.3922 -2.9979 35923TIP3 OH264342 10.915 1.868 3.877 -0.1216 -0.3903 0.2100 35923TIP3 H164343 10.886 1.782 3.847 -0.5272 -1.2705 2.8440 35923TIP3 H264344 10.850 1.894 3.943 1.8690 0.2617 2.0469 35924TIP3 OH264345 6.133 2.815 9.622 -0.5018 0.2173 0.1752 35924TIP3 H164346 6.114 2.824 9.528 0.9824 -1.7179 -0.3626 35924TIP3 H264347 6.227 2.832 9.629 -0.9628 2.6754 1.7227 35925TIP3 OH264348 2.060 3.126 2.963 0.1608 -0.4403 0.1180 35925TIP3 H164349 2.027 3.148 2.876 -0.6740 4.0507 1.3101 35925TIP3 H264350 2.152 3.104 2.949 -0.1467 -0.6077 -1.9415 35926TIP3 OH264351 9.443 4.630 3.942 0.0744 0.3575 0.0512 35926TIP3 H164352 9.468 4.569 4.012 1.7280 0.3722 -0.4850 35926TIP3 H264353 9.353 4.604 3.919 0.3776 -1.2371 0.5100 35927TIP3 OH264354 0.584 10.829 12.136 0.6234 0.2529 -0.0263 35927TIP3 H164355 0.513 10.775 12.173 0.4430 0.3763 -0.1951 35927TIP3 H264356 0.560 10.841 12.044 0.2856 1.2399 0.1795 35928TIP3 OH264357 0.170 6.059 1.957 -0.0196 -0.1948 0.8523 35928TIP3 H164358 0.135 6.041 2.044 -2.1551 1.0483 0.3110 35928TIP3 H264359 0.143 6.149 1.938 2.7139 0.5537 -0.0464 35929TIP3 OH264360 2.173 0.376 10.739 -0.6410 -0.1323 -0.1751 35929TIP3 H164361 2.195 0.469 10.735 -1.3923 0.0266 -0.7216 35929TIP3 H264362 2.102 0.365 10.676 -0.4742 -1.1034 -0.2054 35930TIP3 OH264363 7.100 7.837 9.901 0.0067 -0.0621 -0.0132 35930TIP3 H164364 7.128 7.912 9.849 -1.5144 1.0244 0.6660 35930TIP3 H264365 7.147 7.762 9.863 -0.5864 0.7672 -2.5440 35931TIP3 OH264366 3.805 0.767 9.749 0.0462 0.3645 0.5920 35931TIP3 H164367 3.847 0.833 9.803 0.3410 -0.7930 1.8504 35931TIP3 H264368 3.783 0.812 9.667 -0.2079 2.1120 1.5755 35932TIP3 OH264369 3.915 5.108 12.042 -0.0557 0.5249 -0.2861 35932TIP3 H164370 3.918 5.019 12.006 0.4149 0.3031 0.3030 35932TIP3 H264371 3.822 5.130 12.042 -0.0834 0.5221 -1.6101 35933TIP3 OH264372 7.142 5.778 2.534 0.2010 -0.1748 0.0483 35933TIP3 H164373 7.189 5.739 2.608 1.1159 0.9841 0.1080 35933TIP3 H264374 7.074 5.715 2.513 -0.1208 -0.5222 1.9302 35934TIP3 OH264375 9.231 6.552 9.694 -0.0757 -0.8993 0.3254 35934TIP3 H164376 9.321 6.519 9.699 1.0901 1.8651 -0.3582 35934TIP3 H264377 9.227 6.622 9.760 -1.0538 0.3648 -1.0023 35935TIP3 OH264378 10.280 8.816 3.158 0.6050 -0.2171 -0.7311 35935TIP3 H164379 10.254 8.745 3.216 1.4502 -0.7500 -0.9842 35935TIP3 H264380 10.233 8.799 3.076 -0.8071 0.6916 -0.1488 35936TIP3 OH264381 2.056 2.496 0.550 0.1711 -0.4123 0.2482 35936TIP3 H164382 2.058 2.559 0.478 -0.7711 -0.2003 0.3971 35936TIP3 H264383 1.994 2.429 0.523 -1.5651 0.5792 1.5738 35937TIP3 OH264384 1.914 1.437 12.710 -0.0295 -0.3350 -0.0676 35937TIP3 H164385 1.888 1.352 12.675 0.5770 -1.1200 1.3264 35937TIP3 H264386 1.875 1.500 12.650 -1.7298 -1.5579 -0.3384 35938TIP3 OH264387 4.908 1.442 8.635 0.3391 -0.6172 -0.7884 35938TIP3 H164388 4.851 1.366 8.634 -0.5274 -0.0030 -0.1413 35938TIP3 H264389 4.974 1.422 8.701 -1.9235 0.5585 2.0366 35939TIP3 OH264390 0.540 9.515 10.959 -0.0701 0.1106 -0.8313 35939TIP3 H164391 0.630 9.485 10.955 0.0963 0.4661 0.0745 35939TIP3 H264392 0.519 9.540 10.868 0.2425 -1.3350 -1.3287 35940TIP3 OH264393 0.858 0.076 2.473 0.0255 0.6665 -0.0802 35940TIP3 H164394 0.881 0.127 2.551 -1.5040 -0.6395 1.3261 35940TIP3 H264395 0.942 0.048 2.437 0.7889 0.4171 1.7628 35941TIP3 OH264396 8.882 11.418 0.173 0.4065 0.1430 0.3898 35941TIP3 H164397 8.875 11.501 0.222 1.2781 -0.5054 1.6559 35941TIP3 H264398 8.835 11.355 0.228 0.1239 -0.3067 -0.3579 35942TIP3 OH264399 0.687 11.056 10.125 -0.0720 -0.3986 0.0113 35942TIP3 H164400 0.606 11.009 10.107 -0.9120 0.2265 1.9175 35942TIP3 H264401 0.743 11.037 10.050 -2.3461 0.0331 -1.8888 35943TIP3 OH264402 11.064 3.967 8.577 -0.0848 -0.0422 0.0163 35943TIP3 H164403 11.061 3.978 8.672 -0.6605 1.4482 -0.1562 35943TIP3 H264404 11.151 3.931 8.560 0.1458 -0.0269 1.0656 35944TIP3 OH264405 6.765 9.818 10.616 0.3701 -0.3238 0.2290 35944TIP3 H164406 6.823 9.822 10.540 0.0684 -0.9575 -0.0381 35944TIP3 H264407 6.759 9.909 10.646 1.8348 -0.2992 0.5159 35945TIP3 OH264408 11.493 10.045 12.687 -0.0227 0.0812 0.0483 35945TIP3 H164409 11.461 10.116 12.631 -0.3260 -0.6152 -0.6708 35945TIP3 H264410 11.578 10.075 12.718 0.5211 0.1238 -1.4532 35946TIP3 OH264411 0.242 11.502 0.392 0.6963 -0.3406 -0.3422 35946TIP3 H164412 0.208 11.506 0.481 1.6358 0.3446 0.0034 35946TIP3 H264413 0.311 11.569 0.389 1.0829 -0.7555 -1.4090 35947TIP3 OH264414 1.413 3.927 0.023 -0.4966 -0.3650 0.2468 35947TIP3 H164415 1.374 3.859 -0.033 0.3421 -0.7170 0.0827 35947TIP3 H264416 1.443 3.879 0.101 0.6946 -0.2924 -0.1612 35948TIP3 OH264417 6.330 8.685 10.397 0.2152 -0.9214 -0.1981 35948TIP3 H164418 6.408 8.725 10.358 0.3401 -0.1188 0.8319 35948TIP3 H264419 6.346 8.688 10.491 -1.2622 -0.3170 0.0537 35949TIP3 OH264420 7.421 4.011 2.029 -0.9103 0.2846 -0.3061 35949TIP3 H164421 7.416 4.055 1.944 0.0769 0.7550 -0.1251 35949TIP3 H264422 7.414 3.918 2.007 0.1954 0.3422 -1.0008 35950TIP3 OH264423 6.526 11.456 8.761 -0.3590 0.3607 -0.1408 35950TIP3 H164424 6.528 11.364 8.785 -1.8952 -0.3084 -2.2753 35950TIP3 H264425 6.532 11.457 8.666 -1.8010 2.3461 -0.2943 35951TIP3 OH264426 2.617 6.453 12.148 -0.2310 -0.2561 -0.9326 35951TIP3 H164427 2.602 6.539 12.187 0.1364 -0.2251 -0.8495 35951TIP3 H264428 2.692 6.467 12.090 0.4779 -0.7441 -0.1557 35952TIP3 OH264429 7.916 8.420 3.327 0.4553 -0.0867 -0.4995 35952TIP3 H164430 7.883 8.428 3.417 -0.0434 1.5021 -0.7905 35952TIP3 H264431 7.873 8.342 3.293 0.1582 -0.3473 0.4405 35953TIP3 OH264432 0.602 10.896 9.766 0.0087 0.7219 -0.6684 35953TIP3 H164433 0.573 10.866 9.853 0.0968 1.4948 -0.3665 35953TIP3 H264434 0.587 10.990 9.768 0.0058 0.7387 -1.5050 35954TIP3 OH264435 2.355 0.289 10.176 0.9336 -0.3846 -1.0974 35954TIP3 H164436 2.261 0.300 10.166 0.6170 -1.3065 0.4448 35954TIP3 H264437 2.367 0.194 10.185 2.0698 -0.3214 -1.7948 35955TIP3 OH264438 10.516 8.646 4.212 -0.0575 0.1123 -0.1007 35955TIP3 H164439 10.522 8.550 4.208 -1.0438 0.0324 0.2972 35955TIP3 H264440 10.530 8.674 4.121 1.4121 -0.3228 -0.0406 35956TIP3 OH264441 5.053 8.330 2.083 0.0092 -0.5435 -0.2269 35956TIP3 H164442 5.114 8.309 2.012 -0.1368 1.1343 -0.8977 35956TIP3 H264443 4.977 8.273 2.067 -0.3458 0.3359 -1.9003 35957TIP3 OH264444 10.608 8.408 0.567 -0.1308 0.2697 0.0302 35957TIP3 H164445 10.661 8.488 0.565 -0.5103 0.5215 -1.1251 35957TIP3 H264446 10.596 8.385 0.475 0.1970 -1.2874 0.3503 35958TIP3 OH264447 2.580 8.401 4.184 0.1791 -0.3701 0.0091 35958TIP3 H164448 2.551 8.412 4.275 -1.6286 -1.4614 -0.3809 35958TIP3 H264449 2.500 8.409 4.133 0.9110 -1.4607 -1.3585 35959TIP3 OH264450 9.361 2.277 2.246 0.4213 0.7335 0.4015 35959TIP3 H164451 9.285 2.321 2.208 0.6313 1.4227 0.7759 35959TIP3 H264452 9.425 2.274 2.175 -0.3658 -0.9456 -0.3089 35960TIP3 OH264453 2.617 8.044 10.876 0.0739 -0.0719 -0.2154 35960TIP3 H164454 2.551 7.978 10.856 -0.0227 -0.2499 0.6716 35960TIP3 H264455 2.574 8.104 10.937 0.2967 0.5721 -0.6832 35961TIP3 OH264456 8.126 1.602 2.763 0.7657 0.5607 -0.6878 35961TIP3 H164457 8.049 1.631 2.812 1.6294 -0.0848 1.1222 35961TIP3 H264458 8.200 1.629 2.816 1.7183 -0.8563 -1.2390 35962TIP3 OH264459 2.214 6.104 11.435 -0.9327 0.0759 0.4785 35962TIP3 H164460 2.232 6.010 11.442 0.6159 0.4598 2.5205 35962TIP3 H264461 2.131 6.116 11.482 -0.7247 -0.1779 0.9196 35963TIP3 OH264462 9.199 8.410 10.574 -0.2292 0.1748 -0.3073 35963TIP3 H164463 9.216 8.318 10.596 -1.7702 -0.1198 -0.2495 35963TIP3 H264464 9.223 8.459 10.653 -1.9592 -0.4693 0.6606 35964TIP3 OH264465 7.914 10.606 12.115 -0.1606 -0.1626 -0.1798 35964TIP3 H164466 7.850 10.629 12.183 -2.1584 -1.4346 -1.5579 35964TIP3 H264467 7.912 10.679 12.054 3.1475 2.0058 1.9667 35965TIP3 OH264468 8.366 1.807 9.274 0.9918 -0.1893 -0.1159 35965TIP3 H164469 8.346 1.725 9.229 -2.1641 1.9118 -3.0477 35965TIP3 H264470 8.430 1.850 9.218 1.9186 -0.1826 0.9124 35966TIP3 OH264471 5.736 2.958 3.284 -0.2565 0.4755 0.2131 35966TIP3 H164472 5.670 3.021 3.312 0.4022 1.0349 0.5364 35966TIP3 H264473 5.688 2.876 3.272 -1.0331 0.9176 0.2779 35967TIP3 OH264474 11.882 1.115 3.959 -0.4877 0.3432 0.1843 35967TIP3 H164475 11.957 1.067 3.995 -0.4543 1.8970 2.3682 35967TIP3 H264476 11.816 1.047 3.944 -0.1142 -0.5520 2.2783 35968TIP3 OH264477 2.184 4.249 4.156 0.0238 0.2771 0.2688 35968TIP3 H164478 2.258 4.277 4.103 -0.4315 1.1507 0.0736 35968TIP3 H264479 2.124 4.207 4.094 -0.5642 1.4080 0.0451 35969TIP3 OH264480 9.772 0.289 4.834 -0.3508 0.7562 -0.2648 35969TIP3 H164481 9.682 0.292 4.869 -0.3433 2.3491 -0.2995 35969TIP3 H264482 9.768 0.343 4.755 -0.0851 -1.7976 -2.1368 35970TIP3 OH264483 0.751 4.914 9.764 -0.0292 0.1353 0.0112 35970TIP3 H164484 0.714 4.880 9.682 -0.4095 -1.9679 1.0089 35970TIP3 H264485 0.702 4.995 9.779 -0.2412 0.3550 -1.6191 35971TIP3 OH264486 1.890 1.354 12.976 -0.1888 0.0203 0.5537 35971TIP3 H164487 1.944 1.299 13.032 -1.5042 -0.1563 1.6941 35971TIP3 H264488 1.949 1.383 12.907 1.0914 -0.9885 1.1866 35972TIP3 OH264489 9.403 5.202 12.949 -0.0921 -0.4130 -0.1491 35972TIP3 H164490 9.402 5.161 12.863 -0.7822 -1.3418 0.2856 35972TIP3 H264491 9.486 5.175 12.988 0.7773 0.9801 -0.9533 35973TIP3 OH264492 0.792 9.514 7.819 -0.5528 0.4842 0.0227 35973TIP3 H164493 0.780 9.605 7.846 1.5639 0.3527 1.7018 35973TIP3 H264494 0.860 9.480 7.878 -1.9622 -2.4995 0.1233 35974TIP3 OH264495 8.807 8.964 3.836 0.1883 0.2953 0.1602 35974TIP3 H164496 8.743 8.982 3.767 -0.1077 -0.9776 0.0703 35974TIP3 H264497 8.885 8.935 3.789 0.5789 1.0752 0.3060 35975TIP3 OH264498 0.099 8.928 1.879 -0.5070 0.1015 -0.4672 35975TIP3 H164499 0.139 9.008 1.845 0.8784 -0.2289 0.2805 35975TIP3 H264500 0.024 8.912 1.822 -0.5415 1.6748 -0.9016 35976TIP3 OH264501 0.385 0.836 12.632 -0.6431 -0.2637 -0.3815 35976TIP3 H164502 0.312 0.805 12.579 0.7544 -2.9256 -0.9649 35976TIP3 H264503 0.458 0.778 12.608 1.3128 1.4152 1.1086 35977TIP3 OH264504 4.001 7.248 0.101 -0.2661 0.2418 -0.2302 35977TIP3 H164505 4.060 7.289 0.038 1.5338 -1.7496 0.0585 35977TIP3 H264506 4.017 7.155 0.091 -0.6541 -0.1883 2.4750 35978TIP3 OH264507 9.987 1.120 1.289 0.3281 -0.1376 -0.3054 35978TIP3 H164508 9.934 1.056 1.336 1.3046 0.4661 1.7435 35978TIP3 H264509 9.930 1.197 1.283 -0.1022 -0.4926 -0.9017 35979TIP3 OH264510 6.157 5.202 9.344 -0.1545 0.1358 0.1371 35979TIP3 H164511 6.114 5.184 9.261 1.5344 -2.0159 -0.3708 35979TIP3 H264512 6.087 5.231 9.402 -1.9734 -1.5650 -1.0923 35980TIP3 OH264513 8.484 0.899 0.553 -0.1051 -0.5882 0.4361 35980TIP3 H164514 8.409 0.900 0.613 -0.5876 0.0561 -0.1532 35980TIP3 H264515 8.544 0.964 0.589 -0.5958 0.1266 -0.0053 35981TIP3 OH264516 10.392 9.496 0.354 0.2161 0.1436 -0.0340 35981TIP3 H164517 10.323 9.527 0.413 1.3818 1.8519 0.5155 35981TIP3 H264518 10.372 9.538 0.270 0.0091 -0.2139 -0.1669 35982TIP3 OH264519 9.723 5.484 2.791 0.0177 -0.2785 0.4882 35982TIP3 H164520 9.678 5.550 2.844 -1.1936 -0.1993 -0.5864 35982TIP3 H264521 9.658 5.415 2.780 0.8550 -1.0991 0.5598 35983TIP3 OH264522 2.452 10.965 12.385 -0.3250 -0.1392 0.1791 35983TIP3 H164523 2.449 10.910 12.464 -2.6751 -1.1547 -0.5216 35983TIP3 H264524 2.523 10.928 12.333 0.6921 -0.0011 1.4175 35984TIP3 OH264525 10.601 4.857 10.260 -0.6991 -0.0060 0.4127 35984TIP3 H164526 10.624 4.785 10.319 -0.0021 1.4988 2.0314 35984TIP3 H264527 10.519 4.892 10.296 -0.8794 0.2133 -0.2001 35985TIP3 OH264528 11.759 7.475 3.005 0.4173 -0.4219 -0.2731 35985TIP3 H164529 11.752 7.567 2.978 -1.0885 -0.0963 1.1290 35985TIP3 H264530 11.852 7.455 2.996 1.0063 1.6381 0.6235 35986TIP3 OH264531 4.985 1.642 0.222 -0.0159 0.1699 -0.0485 35986TIP3 H164532 4.937 1.591 0.288 -1.6505 -0.0980 -1.3566 35986TIP3 H264533 4.988 1.730 0.257 0.2652 -0.2293 0.9517 35987TIP3 OH264534 3.591 6.356 12.063 0.0660 -0.0040 -1.1201 35987TIP3 H164535 3.676 6.330 12.099 -0.7980 0.4093 1.4612 35987TIP3 H264536 3.578 6.299 11.988 2.4174 -0.3737 -1.3213 35988TIP3 OH264537 9.827 0.444 0.828 -0.6502 -0.0731 -0.1782 35988TIP3 H164538 9.798 0.468 0.916 -0.3216 -0.7620 0.1243 35988TIP3 H264539 9.905 0.498 0.813 -1.7155 1.3549 -0.7645 35989TIP3 OH264540 0.321 7.007 12.538 0.0626 0.0978 -0.1474 35989TIP3 H164541 0.404 7.055 12.549 -0.6580 1.3028 0.2479 35989TIP3 H264542 0.296 6.982 12.627 0.7918 -1.7164 -0.4065 35990TIP3 OH264543 5.399 7.883 8.906 0.6593 -0.3618 -0.0500 35990TIP3 H164544 5.401 7.924 8.819 -0.3548 0.1948 0.1677 35990TIP3 H264545 5.489 7.892 8.939 1.0935 -0.7233 -1.0969 35991TIP3 OH264546 2.995 8.622 9.100 0.1921 -0.3311 -0.5977 35991TIP3 H164547 3.086 8.606 9.073 -0.0294 -0.2094 -1.4483 35991TIP3 H264548 2.975 8.551 9.161 0.3907 -1.2164 -1.5326 35992TIP3 OH264549 10.697 7.435 12.468 -0.2383 0.2845 0.3312 35992TIP3 H164550 10.655 7.431 12.381 0.3829 -0.5851 0.0555 35992TIP3 H264551 10.681 7.524 12.498 0.7914 1.0832 -1.3129 35993TIP3 OH264552 9.117 4.294 10.471 0.3594 -0.1126 0.2333 35993TIP3 H164553 9.044 4.354 10.458 0.6172 0.3068 0.6913 35993TIP3 H264554 9.194 4.351 10.479 0.6325 -0.5128 0.4880 35994TIP3 OH264555 2.511 8.844 4.404 0.2190 -0.3451 0.0959 35994TIP3 H164556 2.583 8.883 4.354 0.0488 -1.2448 -0.8741 35994TIP3 H264557 2.466 8.919 4.444 0.8507 0.3245 -0.4265 35995TIP3 OH264558 6.787 0.909 5.062 0.1935 -0.2563 -0.0009 35995TIP3 H164559 6.857 0.973 5.073 0.6253 -0.4688 -1.2988 35995TIP3 H264560 6.795 0.851 5.138 -0.3361 1.3003 1.3145 35996TIP3 OH264561 9.144 0.251 10.651 -0.2316 -0.0253 -0.5412 35996TIP3 H164562 9.117 0.162 10.671 -0.5069 0.2314 0.2849 35996TIP3 H264563 9.235 0.243 10.623 -0.1037 -0.5140 -0.0120 35997TIP3 OH264564 1.326 4.875 9.839 -0.1646 -0.6390 -0.1087 35997TIP3 H164565 1.234 4.868 9.864 -0.9232 1.2952 -2.0002 35997TIP3 H264566 1.353 4.962 9.869 1.1257 -1.2834 0.6364 35998TIP3 OH264567 4.215 5.777 3.046 0.1882 0.2164 -0.2200 35998TIP3 H164568 4.134 5.829 3.043 0.1064 0.0340 -1.9537 35998TIP3 H264569 4.187 5.691 3.077 -0.0374 0.5563 0.5407 35999TIP3 OH264570 7.213 3.771 10.961 -0.4238 0.2349 0.0059 35999TIP3 H164571 7.119 3.768 10.939 -0.1129 -0.8243 -1.2726 35999TIP3 H264572 7.234 3.864 10.964 -1.4219 0.4757 -0.1415 36000TIP3 OH264573 2.364 3.400 9.377 0.5069 0.2119 0.5752 36000TIP3 H164574 2.450 3.396 9.419 1.3391 1.7293 -0.8526 36000TIP3 H264575 2.365 3.328 9.314 0.7032 0.1726 0.6228 36001TIP3 OH264576 3.185 1.512 4.622 -0.0793 -0.3167 0.6405 36001TIP3 H164577 3.245 1.525 4.549 -0.9773 1.4551 0.1370 36001TIP3 H264578 3.241 1.492 4.697 0.9607 -0.8183 -0.2511 36002TIP3 OH264579 8.376 6.685 0.430 0.4432 -0.3926 -0.1592 36002TIP3 H164580 8.445 6.752 0.434 1.1461 -0.9892 -1.5566 36002TIP3 H264581 8.397 6.625 0.503 0.4394 0.3044 0.4263 36003TIP3 OH264582 6.127 3.543 12.329 -0.1746 -0.3542 -0.1484 36003TIP3 H164583 6.075 3.623 12.336 0.4996 0.0822 -0.0206 36003TIP3 H264584 6.141 3.532 12.235 0.9623 0.5029 -0.0991 36004TIP3 OH264585 9.111 1.597 1.025 -0.3204 -0.5378 0.7043 36004TIP3 H164586 9.094 1.521 0.971 0.9435 -0.9144 0.8090 36004TIP3 H264587 9.090 1.672 0.968 1.7126 -0.9020 -0.6093 36005TIP3 OH264588 1.094 2.012 13.014 -0.5101 -0.0686 -0.0431 36005TIP3 H164589 1.005 2.018 12.978 -0.6986 -0.0402 0.4235 36005TIP3 H264590 1.111 1.918 13.020 -0.1947 -0.0748 -0.8890 36006TIP3 OH264591 10.960 8.670 12.247 -0.0755 0.3283 -0.3270 36006TIP3 H164592 10.988 8.757 12.217 1.2603 0.6907 1.8120 36006TIP3 H264593 11.040 8.628 12.278 -1.2040 -0.3110 1.8982 36007TIP3 OH264594 0.621 3.230 11.754 -0.2668 -0.0234 0.0023 36007TIP3 H164595 0.526 3.243 11.746 -0.5290 -1.5935 0.1471 36007TIP3 H264596 0.640 3.247 11.846 -0.9171 -2.2695 0.6210 36008TIP3 OH264597 8.018 8.098 0.944 -0.6684 -0.1950 0.5602 36008TIP3 H164598 8.052 8.186 0.924 1.0716 -0.6436 1.2859 36008TIP3 H264599 8.024 8.092 1.039 2.9831 -2.3687 0.4140 36009TIP3 OH264600 0.478 6.269 11.490 -0.0179 -0.0054 -1.1496 36009TIP3 H164601 0.522 6.217 11.557 -0.5967 -0.9613 -1.4915 36009TIP3 H264602 0.395 6.296 11.530 0.6311 1.3662 -0.6850 36010TIP3 OH264603 6.169 10.954 9.990 -0.2772 0.4485 -0.7360 36010TIP3 H164604 6.155 10.977 10.082 1.1309 0.5215 -0.5101 36010TIP3 H264605 6.098 10.894 9.969 -1.7285 1.9089 -0.1809 36011TIP3 OH264606 2.339 8.750 12.000 -0.2404 0.0838 0.2746 36011TIP3 H164607 2.432 8.729 11.985 0.0384 0.8053 0.9515 36011TIP3 H264608 2.309 8.785 11.916 0.5256 1.2975 0.4812 36012TIP3 OH264609 1.943 7.153 10.897 -0.1777 0.6847 -0.6840 36012TIP3 H164610 1.944 7.069 10.941 0.3567 1.0696 0.0507 36012TIP3 H264611 1.999 7.141 10.820 1.6298 0.9404 0.5339 36013TIP3 OH264612 3.482 7.780 8.349 0.2978 -0.3964 -0.5838 36013TIP3 H164613 3.549 7.832 8.305 -0.3607 0.8410 -0.1459 36013TIP3 H264614 3.524 7.750 8.430 1.3513 -2.2830 -1.7341 36014TIP3 OH264615 4.112 7.658 12.892 0.0017 0.4522 0.2918 36014TIP3 H164616 4.185 7.696 12.941 1.1126 1.9324 -2.3263 36014TIP3 H264617 4.057 7.733 12.869 0.5445 0.1424 -2.2823 36015TIP3 OH264618 7.459 9.279 12.339 -0.1250 0.2867 0.1621 36015TIP3 H164619 7.505 9.273 12.423 -0.3254 -0.9022 0.2115 36015TIP3 H264620 7.429 9.190 12.323 -1.1448 0.7535 -0.5902 36016TIP3 OH264621 9.990 11.403 9.825 -0.4030 0.8727 0.2305 36016TIP3 H164622 9.996 11.337 9.755 -1.3087 1.2714 -0.2392 36016TIP3 H264623 10.055 11.469 9.801 -0.4154 0.7992 -0.0111 36017TIP3 OH264624 4.964 6.703 2.084 0.1170 0.4274 0.2501 36017TIP3 H164625 4.961 6.689 2.179 -2.4743 -3.0061 -0.1376 36017TIP3 H264626 5.056 6.691 2.061 0.3348 -1.9955 2.0260 36018TIP3 OH264627 9.149 10.449 4.976 -0.0884 0.3758 0.1419 36018TIP3 H164628 9.215 10.505 5.017 -0.4191 0.6631 0.2888 36018TIP3 H264629 9.143 10.481 4.886 0.1850 0.1530 0.0409 36019TIP3 OH264630 7.049 4.971 9.461 -0.1572 0.7338 0.2151 36019TIP3 H164631 7.021 5.055 9.498 0.2756 1.4276 -0.9971 36019TIP3 H264632 7.130 4.991 9.415 1.3841 -0.8592 2.0485 36020TIP3 OH264633 7.090 9.652 10.046 0.2504 -0.1034 0.0280 36020TIP3 H164634 7.058 9.674 9.959 -1.3751 -0.8837 0.3940 36020TIP3 H264635 7.130 9.565 10.036 1.9624 0.6752 -0.3314 36021TIP3 OH264636 7.229 6.087 9.426 0.2227 -0.0431 0.1454 36021TIP3 H164637 7.290 6.134 9.483 -0.2669 0.9930 -0.1448 36021TIP3 H264638 7.149 6.079 9.478 0.0332 0.2061 -0.0982 36022TIP3 OH264639 2.194 5.985 0.539 -0.2703 -0.0521 -0.3502 36022TIP3 H164640 2.170 6.061 0.593 0.9636 1.0720 -1.3022 36022TIP3 H264641 2.184 6.016 0.449 -0.8532 -1.4144 -0.7731 36023TIP3 OH264642 11.405 0.509 9.979 -0.0995 0.1572 -0.2680 36023TIP3 H164643 11.478 0.507 10.040 -0.3260 -2.3675 0.0196 36023TIP3 H264644 11.447 0.510 9.892 0.2890 -0.9424 -0.1029 36024TIP3 OH264645 7.327 1.768 10.605 -0.1412 0.3997 0.6188 36024TIP3 H164646 7.302 1.730 10.520 -1.8621 0.9286 0.8532 36024TIP3 H264647 7.395 1.832 10.584 0.3316 -0.3529 -0.1971 36025TIP3 OH264648 9.754 11.267 3.160 0.1194 -0.0934 -0.0779 36025TIP3 H164649 9.688 11.206 3.193 -0.2939 1.2648 1.8272 36025TIP3 H264650 9.709 11.319 3.094 0.4357 -1.6872 -1.6042 36026TIP3 OH264651 7.472 7.942 12.483 -0.2432 0.5691 0.2083 36026TIP3 H164652 7.559 7.914 12.456 -0.6723 -0.2054 -0.4024 36026TIP3 H264653 7.428 7.862 12.510 -0.7372 0.9693 0.6194 36027TIP3 OH264654 8.352 7.358 4.000 0.1574 -0.1819 0.0221 36027TIP3 H164655 8.412 7.393 4.066 0.1600 -1.7447 0.8794 36027TIP3 H264656 8.331 7.270 4.030 -0.6979 -0.5411 -1.5118 36028TIP3 OH264657 7.463 5.859 2.515 -0.1603 0.3293 -0.1641 36028TIP3 H164658 7.400 5.864 2.442 0.1031 0.7577 -0.3623 36028TIP3 H264659 7.426 5.793 2.573 -1.2367 1.1797 0.1413 36029TIP3 OH264660 3.599 2.038 3.812 0.1684 -0.5426 0.0091 36029TIP3 H164661 3.613 1.947 3.785 0.9023 -0.4774 0.1358 36029TIP3 H264662 3.632 2.090 3.739 0.4731 -0.3758 0.2650 36030TIP3 OH264663 3.674 10.779 4.754 -0.6329 -0.2524 -0.2993 36030TIP3 H164664 3.725 10.728 4.691 -0.0645 0.5135 -0.4746 36030TIP3 H264665 3.606 10.821 4.700 -1.7208 -1.5908 -0.0051 36031TIP3 OH264666 4.643 11.785 11.859 0.4055 0.6571 0.2433 36031TIP3 H164667 4.714 11.788 11.923 1.2128 0.3994 -0.6203 36031TIP3 H264668 4.687 11.781 11.774 -0.6284 -0.2897 -0.2776 36032TIP3 OH264669 0.697 10.145 2.654 -0.0215 -0.5677 -0.2931 36032TIP3 H164670 0.622 10.203 2.665 0.3094 -0.1017 -0.4673 36032TIP3 H264671 0.754 10.191 2.592 0.4203 -0.9045 -0.1412 36033TIP3 OH264672 5.281 7.217 4.433 -0.0345 -0.3096 0.2679 36033TIP3 H164673 5.223 7.186 4.502 -0.5219 -0.2076 -0.0975 36033TIP3 H264674 5.369 7.196 4.466 -0.2252 0.2401 1.1697 36034TIP3 OH264675 4.301 5.634 2.711 0.2035 -0.3712 -0.2220 36034TIP3 H164676 4.298 5.729 2.709 1.3463 -0.3247 -1.8606 36034TIP3 H264677 4.279 5.607 2.621 -1.9255 -1.7546 0.6317 36035TIP3 OH264678 8.957 7.865 9.866 0.1701 0.2749 0.8152 36035TIP3 H164679 8.976 7.936 9.928 0.2192 0.2163 0.8680 36035TIP3 H264680 8.891 7.812 9.911 0.3769 0.1018 0.9152 36036TIP3 OH264681 3.460 1.876 2.253 -0.2860 0.3110 0.5098 36036TIP3 H164682 3.375 1.850 2.217 0.7087 -0.7289 -1.2776 36036TIP3 H264683 3.459 1.846 2.343 -0.7511 -2.4418 -0.3222 36037TIP3 OH264684 10.308 3.461 10.445 0.1124 0.3120 -0.5117 36037TIP3 H164685 10.252 3.521 10.494 -0.2254 0.3542 -0.9404 36037TIP3 H264686 10.255 3.383 10.433 -0.6722 1.0986 -2.7028 36038TIP3 OH264687 9.982 5.706 10.713 0.6236 0.2071 -0.8268 36038TIP3 H164688 9.998 5.737 10.802 -0.6314 -0.9861 -0.1549 36038TIP3 H264689 9.909 5.645 10.721 -0.1936 0.8321 -2.8367 36039TIP3 OH264690 8.047 6.024 1.014 -0.0124 0.6649 0.2639 36039TIP3 H164691 8.055 6.100 1.072 -0.1788 0.2254 0.8581 36039TIP3 H264692 7.963 5.984 1.037 -0.2036 0.6254 -0.4518 36040TIP3 OH264693 4.727 10.716 12.231 0.4642 0.3015 0.1250 36040TIP3 H164694 4.792 10.669 12.282 1.3403 -1.2821 -2.2607 36040TIP3 H264695 4.661 10.650 12.209 -0.8988 1.3908 0.7544 36041TIP3 OH264696 5.520 6.498 3.988 0.4514 -0.1481 -0.0465 36041TIP3 H164697 5.595 6.439 3.987 -0.8131 -1.8387 0.2378 36041TIP3 H264698 5.554 6.580 4.022 2.4161 -0.4922 -1.0719 36042TIP3 OH264699 4.236 9.181 11.646 -0.1100 -0.0839 -0.1044 36042TIP3 H164700 4.178 9.257 11.647 -0.2684 -0.2031 -0.2869 36042TIP3 H264701 4.323 9.218 11.634 0.0504 0.2281 1.7719 36043TIP3 OH264702 2.952 7.155 3.534 0.1842 -0.3527 -0.5187 36043TIP3 H164703 2.878 7.195 3.580 0.3587 -0.1460 -0.4141 36043TIP3 H264704 2.951 7.064 3.562 0.3032 -0.2230 -0.0793 36044TIP3 OH264705 7.254 2.033 1.423 -0.0815 -0.2076 -0.2479 36044TIP3 H164706 7.232 1.990 1.506 2.4682 2.0138 1.7930 36044TIP3 H264707 7.331 1.984 1.391 1.1461 1.0516 0.6603 36045TIP3 OH264708 10.731 3.960 3.467 -0.5407 0.3459 -0.4380 36045TIP3 H164709 10.825 3.972 3.456 -0.6517 1.1501 -0.5943 36045TIP3 H264710 10.702 4.037 3.516 -1.2168 0.4671 -0.9965 36046TIP3 OH264711 10.942 9.589 10.591 -0.4062 0.3994 -0.2918 36046TIP3 H164712 10.872 9.591 10.655 -2.1550 -0.2055 -2.0791 36046TIP3 H264713 10.969 9.681 10.582 -0.7346 0.5972 0.6380 36047TIP3 OH264714 5.810 2.767 4.533 -0.5954 -0.4934 -0.4189 36047TIP3 H164715 5.793 2.775 4.627 -1.2889 -0.8999 -0.5063 36047TIP3 H264716 5.725 2.779 4.492 -0.1511 0.5495 -1.0558 36048TIP3 OH264717 10.561 5.015 9.578 0.1154 0.6408 0.1987 36048TIP3 H164718 10.572 5.105 9.545 -1.7749 0.4600 -1.0320 36048TIP3 H264719 10.507 5.025 9.656 -2.0368 0.4414 -1.1971 36049TIP3 OH264720 10.526 11.299 11.239 -0.2902 0.2511 0.1398 36049TIP3 H164721 10.436 11.329 11.229 -0.4858 -0.6679 -1.2562 36049TIP3 H264722 10.568 11.322 11.156 0.2731 -0.8422 0.0947 36050TIP3 OH264723 2.525 7.853 9.971 0.3544 -0.3073 0.2756 36050TIP3 H164724 2.478 7.806 9.902 0.3342 -0.3959 0.3489 36050TIP3 H264725 2.617 7.833 9.955 0.3873 0.0901 -0.0336 36051TIP3 OH264726 4.898 9.434 3.290 0.0058 -0.0137 -0.2775 36051TIP3 H164727 4.862 9.522 3.279 0.0303 0.2423 1.3697 36051TIP3 H264728 4.830 9.376 3.254 -0.5654 0.6297 -0.2603 36052TIP3 OH264729 1.718 0.675 1.052 -0.0680 0.0079 -0.3001 36052TIP3 H164730 1.795 0.733 1.050 -0.7164 0.9020 0.1616 36052TIP3 H264731 1.750 0.594 1.092 0.9136 -0.0588 -1.1720 36053TIP3 OH264732 11.897 5.011 2.896 0.8890 -0.0626 -0.5376 36053TIP3 H164733 11.836 5.050 2.959 1.4112 -0.5181 0.2666 36053TIP3 H264734 11.858 5.030 2.811 0.4104 0.9829 -0.1127 36054TIP3 OH264735 4.782 10.195 4.084 -0.4211 0.2227 0.3234 36054TIP3 H164736 4.752 10.270 4.032 -1.4712 0.2360 0.9201 36054TIP3 H264737 4.743 10.209 4.170 1.5546 0.3724 1.2615 36055TIP3 OH264738 -0.018 11.546 2.645 0.1419 -0.4772 0.4661 36055TIP3 H164739 0.044 11.613 2.618 1.2674 -0.5944 2.5404 36055TIP3 H264740 0.004 11.470 2.592 0.0732 0.2275 -0.6010 36056TIP3 OH264741 6.400 3.994 0.664 0.0934 0.3318 0.0053 36056TIP3 H164742 6.402 4.059 0.593 -0.2894 -0.3805 -0.6784 36056TIP3 H264743 6.454 4.032 0.733 0.4690 1.0505 -0.6665 36057TIP3 OH264744 5.945 5.049 9.951 0.1082 0.0283 0.9311 36057TIP3 H164745 5.872 4.987 9.959 0.7730 -0.6976 1.4408 36057TIP3 H264746 5.959 5.056 9.856 -1.1951 0.8765 0.7651 36058TIP3 OH264747 5.189 0.103 1.665 0.3497 0.5086 -0.1023 36058TIP3 H164748 5.269 0.099 1.716 0.8842 -0.5039 -0.9696 36058TIP3 H264749 5.164 0.196 1.665 2.7062 1.2343 -1.5800 36059TIP3 OH264750 3.662 6.656 12.314 0.1109 -0.0521 0.4332 36059TIP3 H164751 3.668 6.579 12.372 0.1974 -0.4439 -0.0943 36059TIP3 H264752 3.568 6.676 12.312 0.2057 0.5764 1.4980 36060TIP3 OH264753 5.610 3.527 0.382 0.2529 -0.2803 -0.9752 36060TIP3 H164754 5.643 3.448 0.424 0.0142 -0.6162 -1.4181 36060TIP3 H264755 5.597 3.502 0.291 -1.5565 -0.2637 -0.7457 36061TIP3 OH264756 3.756 8.672 1.485 0.2815 0.1541 -0.0950 36061TIP3 H164757 3.737 8.759 1.521 0.3309 0.0827 0.1021 36061TIP3 H264758 3.718 8.674 1.397 0.5892 0.4981 -0.2227 36062TIP3 OH264759 8.886 2.087 10.324 -0.1401 0.5139 -0.5498 36062TIP3 H164760 8.898 2.018 10.389 -0.0445 1.3532 0.3559 36062TIP3 H264761 8.970 2.093 10.279 0.2865 0.9241 0.2781 36063TIP3 OH264762 11.156 1.321 0.518 -0.1370 -0.1027 0.2655 36063TIP3 H164763 11.212 1.345 0.592 -0.7484 0.3531 0.5937 36063TIP3 H264764 11.193 1.368 0.444 1.0458 -1.3122 0.0765 36064TIP3 OH264765 0.661 0.268 12.523 -0.1353 -0.3685 0.9924 36064TIP3 H164766 0.626 0.340 12.471 2.1938 0.1932 0.1066 36064TIP3 H264767 0.680 0.307 12.608 2.5662 0.5529 0.0493 36065TIP3 OH264768 6.002 11.716 9.533 -0.4481 -0.2347 -0.2654 36065TIP3 H164769 6.005 11.802 9.491 -1.8353 -0.5215 -0.9834 36065TIP3 H264770 5.940 11.666 9.482 -0.2397 -1.4310 0.6149 36066TIP3 OH264771 1.813 11.421 12.077 -0.3796 0.0592 0.4169 36066TIP3 H164772 1.760 11.421 12.156 -0.1609 0.1902 0.5629 36066TIP3 H264773 1.886 11.362 12.096 1.0822 2.0492 1.2627 36067TIP3 OH264774 3.018 2.605 11.887 -0.2034 0.3138 -0.2666 36067TIP3 H164775 2.986 2.545 11.819 0.0061 0.3600 -0.4076 36067TIP3 H264776 3.103 2.568 11.912 -0.2724 0.3087 -0.0445 36068TIP3 OH264777 7.185 0.961 12.726 1.1480 -0.1291 0.4604 36068TIP3 H164778 7.234 0.881 12.708 0.1856 -0.4472 -0.8373 36068TIP3 H264779 7.141 0.944 12.810 2.1755 -0.3403 0.9670 36069TIP3 OH264780 6.986 10.028 0.985 0.3422 -0.1327 -0.0320 36069TIP3 H164781 6.913 10.086 1.009 0.4155 -0.2373 0.4599 36069TIP3 H264782 7.057 10.088 0.963 0.0277 -0.0281 -0.7813 36070TIP3 OH264783 0.614 0.174 1.012 -0.1829 0.2342 -0.4580 36070TIP3 H164784 0.536 0.154 0.960 -0.3495 1.1507 -0.5787 36070TIP3 H264785 0.638 0.263 0.986 0.7688 0.0541 -0.2507 36071TIP3 OH264786 5.010 8.386 9.233 0.5818 0.4817 0.2235 36071TIP3 H164787 5.046 8.344 9.155 0.2329 -0.2224 0.4329 36071TIP3 H264788 5.086 8.405 9.288 0.7732 0.4336 -0.0223 36072TIP3 OH264789 3.726 3.028 4.284 -0.5085 0.3537 0.0135 36072TIP3 H164790 3.708 3.117 4.254 -2.9104 -0.5857 -1.5679 36072TIP3 H264791 3.696 2.971 4.214 0.6024 -1.7717 1.1393 36073TIP3 OH264792 2.827 5.653 3.444 0.2718 -0.3765 0.6672 36073TIP3 H164793 2.850 5.597 3.518 -0.6683 1.7394 2.7099 36073TIP3 H264794 2.731 5.652 3.442 0.2620 0.4933 0.2242 36074TIP3 OH264795 5.901 6.470 2.362 -0.1564 0.3410 -0.4697 36074TIP3 H164796 5.876 6.397 2.419 0.1069 0.6358 0.0244 36074TIP3 H264797 5.830 6.533 2.372 -1.3142 -0.5979 -2.2902 36075TIP3 OH264798 1.404 1.822 9.531 0.4003 -0.1674 -0.0307 36075TIP3 H164799 1.331 1.760 9.529 -0.3225 0.5996 1.0706 36075TIP3 H264800 1.409 1.850 9.623 3.4151 -1.7117 0.3855 36076TIP3 OH264801 5.890 9.193 2.377 -0.1072 0.1764 0.0816 36076TIP3 H164802 5.839 9.273 2.393 0.2791 0.1155 1.7859 36076TIP3 H264803 5.981 9.222 2.381 0.0348 -0.3368 0.7659 36077TIP3 OH264804 4.741 11.619 8.975 -0.1522 -0.7152 -0.6452 36077TIP3 H164805 4.703 11.698 9.013 -0.6423 -0.0107 -2.4524 36077TIP3 H264806 4.682 11.548 9.000 0.8247 -0.7566 1.8402 36078TIP3 OH264807 0.062 9.986 8.895 -0.0692 -0.4457 -0.1415 36078TIP3 H164808 0.027 10.073 8.880 0.9371 -0.0027 -0.0274 36078TIP3 H264809 -0.002 9.927 8.855 -0.9749 0.3108 0.1656 36079TIP3 OH264810 2.699 8.300 10.704 -1.0729 0.0831 -0.5115 36079TIP3 H164811 2.688 8.336 10.792 2.4847 0.0257 0.1359 36079TIP3 H264812 2.684 8.206 10.714 2.0573 -0.4104 0.8665 36080TIP3 OH264813 1.832 8.825 4.976 0.4542 -0.1476 0.7365 36080TIP3 H164814 1.859 8.901 4.925 2.5294 -0.8442 0.7101 36080TIP3 H264815 1.825 8.754 4.912 -2.0812 0.0721 0.6577 36081TIP3 OH264816 0.660 1.211 3.971 -0.5620 -0.1998 -0.0859 36081TIP3 H164817 0.755 1.203 3.978 -0.7739 -1.7198 2.2040 36081TIP3 H264818 0.638 1.167 3.889 0.7267 0.8365 -1.0339 36082TIP3 OH264819 0.107 3.565 1.992 -0.7800 -0.3539 0.8376 36082TIP3 H164820 0.012 3.578 1.993 -0.6378 1.2460 -0.7906 36082TIP3 H264821 0.133 3.589 1.903 1.3405 0.8911 1.7270 36083TIP3 OH264822 10.511 5.425 10.540 -0.7328 -0.1370 -0.4301 36083TIP3 H164823 10.560 5.441 10.459 0.1517 0.3743 0.1936 36083TIP3 H264824 10.578 5.413 10.607 -1.4475 -1.0441 0.1588 36084TIP3 OH264825 8.223 3.662 12.338 0.0534 0.1987 -0.0590 36084TIP3 H164826 8.294 3.599 12.340 -0.4825 -0.4691 -1.1178 36084TIP3 H264827 8.149 3.616 12.379 0.3587 1.1105 1.6292 36085TIP3 OH264828 0.085 3.073 2.192 0.2568 0.0263 -0.4752 36085TIP3 H164829 0.084 3.169 2.192 -0.0342 0.0789 1.9132 36085TIP3 H264830 0.171 3.050 2.156 0.6124 1.2154 -0.4264 36086TIP3 OH264831 5.282 4.179 1.996 0.1269 -0.3010 -1.0263 36086TIP3 H164832 5.300 4.117 1.925 1.2233 -2.0956 0.7266 36086TIP3 H264833 5.352 4.163 2.060 -1.2222 0.7494 0.7962 36087TIP3 OH264834 2.232 10.609 3.619 -0.2974 -0.7446 -0.2186 36087TIP3 H164835 2.156 10.662 3.598 -0.5884 -0.9123 0.3680 36087TIP3 H264836 2.197 10.537 3.672 0.4984 0.1484 1.6022 36088TIP3 OH264837 3.450 2.148 2.274 -0.2894 -0.1307 0.1187 36088TIP3 H164838 3.490 2.061 2.275 -0.3761 -0.1963 -0.9664 36088TIP3 H264839 3.359 2.132 2.251 -0.1005 0.3128 -0.9743 36089TIP3 OH264840 2.201 1.858 10.393 0.0916 -0.2703 -0.2220 36089TIP3 H164841 2.211 1.809 10.474 -0.7395 -0.8188 -0.4405 36089TIP3 H264842 2.196 1.950 10.421 -0.7058 -0.4927 0.3915 36090TIP3 OH264843 2.111 11.212 3.181 -0.0722 0.3290 0.0605 36090TIP3 H164844 2.120 11.118 3.165 1.9047 0.2293 1.4552 36090TIP3 H264845 2.127 11.251 3.095 0.2982 -0.5585 -0.2927 36091TIP3 OH264846 11.755 4.510 3.703 0.2126 -0.5870 -0.8569 36091TIP3 H164847 11.832 4.563 3.724 -0.5917 1.0097 -1.7799 36091TIP3 H264848 11.706 4.508 3.785 -0.0670 0.6913 -0.9672 36092TIP3 OH264849 5.391 1.447 1.449 -0.1041 -0.2684 0.2616 36092TIP3 H164850 5.327 1.461 1.518 0.4971 0.1001 0.7539 36092TIP3 H264851 5.342 1.457 1.368 -0.7089 -0.2038 0.6336 36093TIP3 OH264852 6.358 10.412 11.784 0.1729 0.4244 -0.5178 36093TIP3 H164853 6.371 10.506 11.781 0.3577 0.3688 -1.8006 36093TIP3 H264854 6.279 10.397 11.733 -1.8435 0.1765 2.3997 36094TIP3 OH264855 9.993 11.814 10.286 -0.2626 -0.0143 -0.1004 36094TIP3 H164856 10.070 11.836 10.338 -0.2665 -0.9382 0.3195 36094TIP3 H264857 9.923 11.803 10.350 0.0754 -2.7310 -0.0752 36095TIP3 OH264858 2.743 5.357 1.125 0.4337 0.3840 -0.3624 36095TIP3 H164859 2.660 5.323 1.160 -0.6336 1.9948 -1.2015 36095TIP3 H264860 2.757 5.439 1.171 -0.2343 1.8077 -2.5599 36096TIP3 OH264861 6.015 11.740 11.478 0.1485 0.1219 0.0353 36096TIP3 H164862 6.089 11.800 11.473 -0.7207 1.1607 -1.2348 36096TIP3 H264863 6.025 11.697 11.563 1.3840 1.3095 0.5403 36097TIP3 OH264864 4.232 3.358 0.817 -0.0631 0.3158 -0.4889 36097TIP3 H164865 4.220 3.276 0.768 2.0747 -0.0625 -0.4763 36097TIP3 H264866 4.261 3.330 0.904 -0.6167 1.0729 -0.0488 36098TIP3 OH264867 11.759 5.235 11.384 -0.4821 -0.9347 -0.1351 36098TIP3 H164868 11.680 5.245 11.437 0.8247 0.0906 1.7342 36098TIP3 H264869 11.817 5.305 11.414 1.0834 -1.5409 -1.5851 36099TIP3 OH264870 6.248 7.012 8.098 -0.3215 0.0053 -0.6022 36099TIP3 H164871 6.250 7.106 8.116 -1.2628 0.2652 -1.7296 36099TIP3 H264872 6.307 6.974 8.163 1.1955 1.5098 -1.0173 36100TIP3 OH264873 5.359 1.491 5.044 0.0843 -0.2061 0.0549 36100TIP3 H164874 5.380 1.534 5.127 0.2421 0.6381 -0.4135 36100TIP3 H264875 5.443 1.487 4.997 -0.4809 2.0992 -1.3239 36101TIP3 OH264876 6.686 9.400 8.310 -0.4145 -0.4739 0.2497 36101TIP3 H164877 6.729 9.477 8.273 -1.2222 -0.7749 -1.4362 36101TIP3 H264878 6.601 9.433 8.339 0.4140 -0.1319 2.4142 36102TIP3 OH264879 11.509 9.657 8.922 -0.3588 -0.0164 -0.0220 36102TIP3 H164880 11.445 9.608 8.870 -0.5176 -1.0150 1.0576 36102TIP3 H264881 11.532 9.732 8.868 -0.2706 -1.1703 -1.6617 36103TIP3 OH264882 0.821 8.996 3.045 -0.1733 -0.3835 0.2126 36103TIP3 H164883 0.749 8.964 3.099 -1.0024 -0.1963 -0.7517 36103TIP3 H264884 0.882 9.036 3.107 -1.5219 0.6169 0.9414 36104TIP3 OH264885 9.504 2.048 9.738 0.0959 0.3525 -0.1198 36104TIP3 H164886 9.594 2.065 9.710 -0.4434 0.8246 -1.7059 36104TIP3 H264887 9.513 2.004 9.822 1.7457 2.1633 0.7244 36105TIP3 OH264888 9.544 0.384 10.195 0.1431 -0.2136 0.8150 36105TIP3 H164889 9.583 0.391 10.107 -1.0733 -0.0103 0.2765 36105TIP3 H264890 9.579 0.302 10.230 0.0774 -0.6679 -0.1537 36106TIP3 OH264891 6.400 4.710 3.613 0.4486 -0.3621 0.1357 36106TIP3 H164892 6.422 4.617 3.620 -1.1909 -0.7381 0.8605 36106TIP3 H264893 6.436 4.737 3.529 0.3415 -1.8420 -0.4177 36107TIP3 OH264894 8.580 10.088 11.224 -0.0163 -0.5926 0.2429 36107TIP3 H164895 8.581 10.009 11.278 -1.9621 0.6283 2.2434 36107TIP3 H264896 8.653 10.141 11.257 -0.2762 -0.4841 0.6415 36108TIP3 OH264897 11.767 7.984 2.454 0.1653 0.4680 0.0248 36108TIP3 H164898 11.830 8.010 2.387 -0.0192 1.6426 0.2828 36108TIP3 H264899 11.712 7.919 2.411 -0.2378 1.5287 -1.1255 36109TIP3 OH264900 8.884 4.274 12.770 0.4688 0.4411 0.3693 36109TIP3 H164901 8.863 4.263 12.863 0.6732 0.8538 0.4651 36109TIP3 H264902 8.979 4.267 12.767 0.4590 0.3965 0.1824 36110TIP3 OH264903 0.494 3.944 8.898 0.6884 -0.6663 0.0262 36110TIP3 H164904 0.544 3.862 8.901 0.9649 -0.4987 0.0578 36110TIP3 H264905 0.440 3.942 8.977 1.0877 -0.5732 0.3030 36111TIP3 OH264906 8.601 6.342 11.713 0.1871 0.3220 -0.0199 36111TIP3 H164907 8.678 6.311 11.665 -0.3731 0.4306 -1.0351 36111TIP3 H264908 8.536 6.272 11.702 -0.1334 0.5973 0.0930 36112TIP3 OH264909 0.325 5.442 3.940 -0.0065 0.1080 0.3156 36112TIP3 H164910 0.397 5.422 3.880 1.0173 0.8125 1.2644 36112TIP3 H264911 0.363 5.430 4.027 -0.9817 0.6827 0.8372 36113TIP3 OH264912 7.067 8.458 12.333 -0.4756 -0.5301 -0.5980 36113TIP3 H164913 7.115 8.404 12.270 -0.1224 0.0957 -0.8778 36113TIP3 H264914 7.132 8.521 12.365 -0.2073 -1.8544 1.6397 36114TIP3 OH264915 11.004 10.255 11.597 0.4550 -0.1935 -0.4194 36114TIP3 H164916 10.976 10.333 11.549 -1.2521 -1.3770 -1.4703 36114TIP3 H264917 10.995 10.280 11.689 1.1980 1.2515 -0.7010 36115TIP3 OH264918 7.119 10.796 0.328 0.0521 -0.1294 0.1236 36115TIP3 H164919 7.161 10.882 0.332 1.8587 -0.9956 3.1525 36115TIP3 H264920 7.054 10.798 0.397 0.7484 -1.4533 0.8517 36116TIP3 OH264921 0.039 5.510 0.986 -0.2563 -0.2461 0.2461 36116TIP3 H164922 0.128 5.488 0.959 0.5548 1.8044 1.0964 36116TIP3 H264923 -0.013 5.433 0.961 1.7922 -1.6526 0.0983 36117TIP3 OH264924 8.118 6.835 12.130 0.3383 -0.1316 -0.1553 36117TIP3 H164925 8.111 6.921 12.173 -0.0410 0.7223 -1.8550 36117TIP3 H264926 8.209 6.808 12.146 0.9448 1.3271 -0.9079 36118TIP3 OH264927 5.789 7.377 11.204 0.1911 -0.4409 -0.0708 36118TIP3 H164928 5.778 7.399 11.111 4.5013 -1.2737 -0.9722 36118TIP3 H264929 5.853 7.440 11.237 -1.6083 0.1723 2.6026 36119TIP3 OH264930 8.620 1.467 1.432 -0.0042 0.2126 0.6159 36119TIP3 H164931 8.693 1.442 1.489 -0.4098 -1.3071 0.5130 36119TIP3 H264932 8.627 1.562 1.424 0.7718 0.3277 2.2296 36120TIP3 OH264933 0.668 5.336 11.624 -0.0353 0.3162 0.1559 36120TIP3 H164934 0.692 5.265 11.684 -0.6020 -0.7422 -0.8244 36120TIP3 H264935 0.694 5.303 11.537 -1.4788 0.7577 -0.4641 36121TIP3 OH264936 0.902 10.331 3.133 0.1081 -0.1080 0.2032 36121TIP3 H164937 0.868 10.280 3.060 0.9835 0.8998 -0.9414 36121TIP3 H264938 0.977 10.281 3.165 -0.2563 -0.5319 0.4040 36122TIP3 OH264939 11.147 10.683 12.620 -0.2347 0.0159 -0.3298 36122TIP3 H164940 11.051 10.682 12.614 -0.2802 -0.8485 0.3778 36122TIP3 H264941 11.168 10.609 12.677 0.6737 1.9889 2.0803 36123TIP3 OH264942 6.308 7.685 0.947 -0.8396 0.1403 0.7282 36123TIP3 H164943 6.266 7.769 0.930 -2.6518 -0.7462 0.6144 36123TIP3 H264944 6.287 7.632 0.870 0.2249 -0.4646 0.8273 36124TIP3 OH264945 9.575 0.512 4.419 0.0870 0.3085 -0.4435 36124TIP3 H164946 9.647 0.563 4.457 -1.1192 1.8411 -0.1259 36124TIP3 H264947 9.510 0.507 4.489 -1.2825 1.3511 -1.5816 36125TIP3 OH264948 10.116 4.767 9.518 0.4360 -0.8651 0.2815 36125TIP3 H164949 10.035 4.718 9.504 -0.0627 -0.3814 1.4062 36125TIP3 H264950 10.092 4.837 9.579 1.4048 0.0770 -0.3712 36126TIP3 OH264951 0.068 4.618 10.392 -0.2071 0.1214 0.6574 36126TIP3 H164952 0.074 4.711 10.411 -0.8386 -0.0778 1.8922 36126TIP3 H264953 0.001 4.611 10.324 -0.0437 0.5758 0.4496 36127TIP3 OH264954 0.554 6.670 11.442 0.0112 -0.2711 0.2013 36127TIP3 H164955 0.502 6.627 11.511 0.6776 -2.7814 -0.7569 36127TIP3 H264956 0.492 6.729 11.400 -1.0964 -0.5567 1.3499 36128TIP3 OH264957 10.072 7.474 4.117 -0.2078 -0.0098 -0.4468 36128TIP3 H164958 10.065 7.409 4.047 0.5478 -0.8230 0.2129 36128TIP3 H264959 10.144 7.443 4.171 0.1502 1.3695 -0.0930 36129TIP3 OH264960 9.384 0.236 1.238 -0.3726 0.4351 0.5767 36129TIP3 H164961 9.372 0.174 1.166 1.8986 -1.1057 1.4105 36129TIP3 H264962 9.313 0.216 1.299 1.0503 -2.3922 1.4602 36130TIP3 OH264963 8.654 9.105 0.062 -0.6641 0.2397 -0.1758 36130TIP3 H164964 8.659 9.115 -0.033 -0.4010 -0.7193 -0.2773 36130TIP3 H264965 8.744 9.115 0.093 -0.3450 -1.7928 -0.3102 36131TIP3 OH264966 8.662 7.952 10.211 0.7420 0.1648 -0.6894 36131TIP3 H164967 8.674 8.042 10.240 1.5142 -0.2079 0.2232 36131TIP3 H264968 8.661 7.901 10.293 -2.7929 -0.3806 -0.8999 36132TIP3 OH264969 9.270 7.430 9.347 0.2059 -0.4360 0.0723 36132TIP3 H164970 9.359 7.412 9.377 0.0397 1.2319 1.7897 36132TIP3 H264971 9.225 7.346 9.349 1.4681 -1.1245 0.1511 36133TIP3 OH264972 3.131 5.644 12.789 0.8025 0.9380 0.6566 36133TIP3 H164973 3.074 5.715 12.821 -0.5346 0.4542 -0.5505 36133TIP3 H264974 3.149 5.591 12.867 -1.8335 0.1470 0.8294 36134TIP3 OH264975 7.720 2.387 12.801 -0.4660 0.1918 0.3030 36134TIP3 H164976 7.661 2.361 12.730 -1.3533 -1.7280 1.6420 36134TIP3 H264977 7.704 2.480 12.812 0.2413 0.7291 -2.4503 36135TIP3 OH264978 6.482 0.313 9.582 0.4021 -0.1882 0.3592 36135TIP3 H164979 6.523 0.326 9.496 0.0968 1.8190 0.4721 36135TIP3 H264980 6.553 0.325 9.645 0.2802 0.0658 0.4478 36136TIP3 OH264981 0.662 10.664 1.942 -0.0018 0.0500 0.2144 36136TIP3 H164982 0.732 10.600 1.955 0.2381 0.1831 -0.3925 36136TIP3 H264983 0.640 10.693 2.030 0.7032 -0.0048 0.4175 36137TIP3 OH264984 0.925 10.964 1.497 -0.1308 -0.0602 -0.0290 36137TIP3 H164985 0.852 10.997 1.550 0.5104 1.1320 0.1548 36137TIP3 H264986 0.883 10.928 1.419 -0.9137 0.8414 -0.0510 36138TIP3 OH264987 1.059 10.745 13.039 -0.4301 0.0183 0.1751 36138TIP3 H164988 0.991 10.797 12.995 0.8067 2.0256 0.4996 36138TIP3 H264989 1.082 10.677 12.975 -2.0330 -0.1060 -0.3171 36139TIP3 OH264990 7.190 11.061 2.815 -0.1933 0.2921 0.0882 36139TIP3 H164991 7.144 10.997 2.761 -2.1952 1.9881 -0.3381 36139TIP3 H264992 7.283 11.039 2.803 -0.7603 -3.1145 0.8147 36140TIP3 OH264993 4.461 11.397 3.297 -0.0583 0.2426 -0.1236 36140TIP3 H164994 4.451 11.465 3.364 -2.3075 0.1619 -0.3027 36140TIP3 H264995 4.447 11.315 3.345 1.6832 -0.0790 -0.0947 36141TIP3 OH264996 11.708 7.609 11.662 -0.2599 -0.0991 0.0622 36141TIP3 H164997 11.741 7.521 11.680 -1.3094 -0.4402 0.4033 36141TIP3 H264998 11.705 7.651 11.748 -2.5378 -0.7438 0.3478 36142TIP3 OH264999 3.955 10.456 11.434 0.5373 0.3106 0.1717 36142TIP3 H165000 3.859 10.457 11.431 0.5325 -0.6020 -0.2225 36142TIP3 H265001 3.980 10.374 11.392 1.4856 0.3563 0.6086 36143TIP3 OH265002 9.140 9.359 10.792 0.0694 0.0119 -0.2175 36143TIP3 H165003 9.104 9.322 10.712 -1.2941 -1.7017 1.0953 36143TIP3 H265004 9.206 9.296 10.820 -0.9008 -0.5085 1.0253 36144TIP3 OH265005 11.603 2.183 2.721 0.7785 0.2992 -0.1412 36144TIP3 H165006 11.696 2.160 2.716 0.4400 -1.3638 0.5436 36144TIP3 H265007 11.557 2.100 2.706 -0.6023 1.0845 -0.4321 36145TIP3 OH265008 10.992 11.579 1.692 -0.3182 -0.3173 0.5188 36145TIP3 H165009 10.941 11.650 1.653 -0.6827 -0.7189 0.2556 36145TIP3 H265010 11.078 11.586 1.652 -1.0254 -1.4916 -1.3615 36146TIP3 OH265011 4.071 9.309 9.229 -0.7055 0.1125 -0.0310 36146TIP3 H165012 3.980 9.290 9.204 -0.2218 0.1022 -1.9471 36146TIP3 H265013 4.123 9.276 9.156 1.0733 -2.0042 2.0090 36147TIP3 OH265014 8.707 1.028 5.194 -0.3041 0.4853 0.0587 36147TIP3 H165015 8.655 1.077 5.258 0.6781 1.0400 0.4590 36147TIP3 H265016 8.780 1.086 5.173 0.0528 -0.1964 -0.6374 36148TIP3 OH265017 8.413 11.839 11.008 0.0119 0.8121 0.5900 36148TIP3 H165018 8.344 11.833 11.074 2.1056 2.6624 3.1153 36148TIP3 H265019 8.468 11.763 11.024 0.0016 0.7391 0.2890 36149TIP3 OH265020 8.338 11.579 1.929 0.0286 0.5918 0.5490 36149TIP3 H165021 8.359 11.550 2.018 -2.1698 -0.1805 0.8626 36149TIP3 H265022 8.387 11.661 1.919 -0.6012 1.3532 2.9302 36150TIP3 OH265023 8.828 5.479 9.858 -0.0301 0.3221 0.3177 36150TIP3 H165024 8.780 5.561 9.841 0.6057 0.7567 0.5835 36150TIP3 H265025 8.760 5.418 9.886 -0.2536 1.3738 2.2248 36151TIP3 OH265026 2.193 3.558 1.544 0.0221 0.0804 0.1888 36151TIP3 H165027 2.283 3.583 1.564 0.6796 -2.3507 0.6222 36151TIP3 H265028 2.145 3.641 1.539 2.3129 1.4496 -0.3396 36152TIP3 OH265029 0.055 9.964 3.146 0.4301 0.3515 -0.4913 36152TIP3 H165030 0.071 10.002 3.233 0.2090 0.1123 -0.3449 36152TIP3 H265031 -0.040 9.968 3.135 0.2156 -1.5883 0.1961 36153TIP3 OH265032 1.521 9.781 2.424 -0.6838 -0.1188 0.1320 36153TIP3 H165033 1.609 9.769 2.460 -1.2428 -1.0647 1.2474 36153TIP3 H265034 1.500 9.872 2.443 0.4430 0.4290 -1.0879 36154TIP3 OH265035 1.619 5.979 2.074 -0.5341 0.2891 0.2922 36154TIP3 H165036 1.671 5.989 1.995 -0.4332 1.6178 0.4862 36154TIP3 H265037 1.649 5.897 2.113 1.1038 0.7657 0.1444 36155TIP3 OH265038 6.359 9.993 11.074 0.2345 -0.5160 -0.1422 36155TIP3 H165039 6.265 9.974 11.063 0.5289 -2.6846 0.4795 36155TIP3 H265040 6.396 9.976 10.988 0.0483 0.5848 -0.4535 36156TIP3 OH265041 8.996 2.640 3.663 0.0465 0.0500 0.4761 36156TIP3 H165042 9.088 2.630 3.686 -0.0946 -1.5944 0.4259 36156TIP3 H265043 8.970 2.723 3.703 1.0359 -0.4322 2.2095 36157TIP3 OH265044 4.372 2.370 9.717 -0.4733 0.4448 0.3645 36157TIP3 H165045 4.338 2.410 9.797 0.8359 1.6588 0.3553 36157TIP3 H265046 4.426 2.438 9.677 -0.5398 -0.3666 -1.2073 36158TIP3 OH265047 2.660 3.952 12.862 0.3541 -0.2474 0.3870 36158TIP3 H165048 2.735 3.913 12.907 0.0116 -0.9073 0.3969 36158TIP3 H265049 2.685 3.953 12.769 0.4848 -0.2082 0.4234 36159TIP3 OH265050 0.619 3.871 12.604 1.0645 0.0965 0.2233 36159TIP3 H165051 0.699 3.922 12.596 1.9451 -1.5351 -2.4510 36159TIP3 H265052 0.565 3.898 12.530 0.5172 -1.0727 0.1703 36160TIP3 OH265053 5.380 0.992 12.175 -0.1681 0.2611 0.6379 36160TIP3 H165054 5.386 1.085 12.196 0.1704 0.1727 0.9524 36160TIP3 H265055 5.469 0.959 12.187 -0.2294 -0.0519 0.2708 36161TIP3 OH265056 0.388 4.127 10.464 0.2404 -0.3890 0.4428 36161TIP3 H165057 0.334 4.065 10.414 -1.0538 -0.0889 1.4273 36161TIP3 H265058 0.442 4.170 10.398 -0.4457 -0.9846 -0.5349 36162TIP3 OH265059 1.087 1.821 8.536 0.1750 -0.3586 -0.6636 36162TIP3 H165060 1.127 1.852 8.455 0.9794 -2.3186 -1.0730 36162TIP3 H265061 1.160 1.782 8.585 -0.2800 0.8259 1.0544 36163TIP3 OH265062 11.503 9.884 3.479 0.3559 -0.2798 -0.0159 36163TIP3 H165063 11.492 9.860 3.387 0.2149 1.1236 -0.3889 36163TIP3 H265064 11.421 9.928 3.502 0.1195 -1.2005 0.9863 36164TIP3 OH265065 1.294 0.130 12.167 0.1879 0.1131 0.1942 36164TIP3 H165066 1.198 0.125 12.160 0.3304 -2.1619 -0.9420 36164TIP3 H265067 1.324 0.139 12.077 1.0753 0.4410 0.5155 36165TIP3 OH265068 0.966 7.422 9.160 0.0218 0.2253 -0.3502 36165TIP3 H165069 0.928 7.338 9.134 -0.9989 -0.0178 1.7227 36165TIP3 H265070 0.898 7.464 9.212 0.7887 2.0312 -0.7286 36166TIP3 OH265071 2.733 11.723 9.177 0.0773 0.1894 -0.0421 36166TIP3 H165072 2.650 11.758 9.209 0.6410 1.4831 0.0835 36166TIP3 H265073 2.750 11.647 9.231 -0.7200 0.2925 0.3605 36167TIP3 OH265074 10.695 2.103 1.624 0.4532 0.0944 -0.0278 36167TIP3 H165075 10.656 2.055 1.698 -0.5545 -0.4109 -0.8638 36167TIP3 H265076 10.629 2.168 1.601 0.1738 -0.6105 -1.3074 36168TIP3 OH265077 0.279 1.844 8.081 0.1089 -0.4983 0.0873 36168TIP3 H165078 0.222 1.846 8.157 -1.5139 1.4958 -1.0709 36168TIP3 H265079 0.280 1.752 8.053 1.0785 -1.3441 2.6646 36169TIP3 OH265080 2.123 5.873 9.033 0.3505 0.1242 -0.2628 36169TIP3 H165081 2.076 5.956 9.031 -1.5152 -0.8834 -0.7300 36169TIP3 H265082 2.183 5.878 8.959 -1.0961 0.3578 -1.4772 36170TIP3 OH265083 11.368 4.968 11.557 -0.1340 -0.2559 0.6708 36170TIP3 H165084 11.414 4.938 11.478 -0.0955 -0.2397 0.6868 36170TIP3 H265085 11.289 4.914 11.562 0.0084 -0.4538 0.7822 36171TIP3 OH265086 8.563 4.566 2.967 -0.3486 -0.1857 0.4891 36171TIP3 H165087 8.493 4.591 3.027 -0.5259 -0.0242 0.2173 36171TIP3 H265088 8.525 4.577 2.880 -0.2117 -0.7579 0.3505 36172TIP3 OH265089 6.594 7.683 12.996 0.2275 -0.2370 -0.5143 36172TIP3 H165090 6.513 7.706 13.041 -0.2417 1.5784 -2.1629 36172TIP3 H265091 6.572 7.686 12.903 2.4982 1.7819 -1.0927 36173TIP3 OH265092 1.408 6.457 12.775 -0.6726 -0.3103 -0.4148 36173TIP3 H165093 1.441 6.537 12.733 -0.1078 -0.1104 0.3808 36173TIP3 H265094 1.397 6.482 12.866 -1.3790 -0.8908 -0.3388 36174TIP3 OH265095 10.564 9.132 1.687 0.3497 -0.1480 -0.6536 36174TIP3 H165096 10.474 9.105 1.671 1.0767 -3.4141 -0.0802 36174TIP3 H265097 10.576 9.211 1.636 -2.8741 0.5203 -0.5567 36175TIP3 OH265098 6.318 4.806 12.240 -0.4261 -0.2417 0.1339 36175TIP3 H165099 6.381 4.801 12.168 -1.1564 -1.4993 -0.4454 36175TIP3 H265100 6.258 4.877 12.214 0.3768 0.5617 0.4128 36176TIP3 OH265101 8.932 2.232 1.552 -0.5613 -0.1355 0.4169 36176TIP3 H165102 8.879 2.288 1.495 -0.3759 -1.2061 -0.8599 36176TIP3 H265103 8.868 2.192 1.612 -0.6749 1.5002 1.4573 36177TIP3 OH265104 11.874 2.286 9.957 -0.0878 0.2284 -0.1193 36177TIP3 H165105 11.826 2.363 9.929 2.3790 2.1032 0.4600 36177TIP3 H265106 11.849 2.274 10.049 -1.0831 -0.2108 -0.4299 36178TIP3 OH265107 8.809 8.757 2.263 0.4164 0.0524 -0.1798 36178TIP3 H165108 8.831 8.807 2.184 1.4743 0.5738 0.4244 36178TIP3 H265109 8.757 8.684 2.231 0.5183 0.4512 -1.3219 36179TIP3 OH265110 5.946 11.414 12.514 0.3727 0.1744 -0.0486 36179TIP3 H165111 5.993 11.450 12.589 0.0526 -0.5067 0.4974 36179TIP3 H265112 5.882 11.481 12.491 -0.2385 -0.0305 0.9749 36180TIP3 OH265113 0.026 3.875 10.531 0.4351 -0.2219 0.5600 36180TIP3 H165114 0.056 3.932 10.602 1.1757 0.0452 0.0573 36180TIP3 H265115 0.000 3.794 10.573 -0.3118 0.3617 1.2592 36181TIP3 OH265116 2.847 11.574 2.118 -0.5265 -0.0735 -0.3763 36181TIP3 H165117 2.829 11.607 2.030 -0.8868 1.2434 0.1716 36181TIP3 H265118 2.767 11.594 2.167 -0.7244 -1.6786 0.0314 36182TIP3 OH265119 0.824 6.079 3.215 0.2698 -0.3046 0.0796 36182TIP3 H165120 0.806 6.171 3.193 -0.0183 -0.1938 0.7652 36182TIP3 H265121 0.877 6.047 3.142 2.1950 0.9997 0.8203 36183TIP3 OH265122 1.754 1.389 8.885 -0.4909 -0.5183 -0.6517 36183TIP3 H165123 1.769 1.463 8.944 -0.4802 -0.4688 -0.7169 36183TIP3 H265124 1.721 1.428 8.804 0.4793 -0.5022 -1.0487 36184TIP3 OH265125 0.245 5.077 3.022 -0.5076 0.3129 -0.0165 36184TIP3 H165126 0.160 5.070 2.980 0.4408 0.5518 -2.0976 36184TIP3 H265127 0.276 4.987 3.028 -1.1939 0.1471 1.4616 36185TIP3 OH265128 10.277 10.374 0.956 0.5943 0.5392 -0.0378 36185TIP3 H165129 10.287 10.421 1.039 -0.4061 -0.0713 0.4531 36185TIP3 H265130 10.355 10.320 0.949 1.1833 1.3773 -0.0112 36186TIP3 OH265131 0.791 6.622 9.480 0.4627 0.7498 0.0879 36186TIP3 H165132 0.875 6.583 9.455 -0.6085 -0.3219 -2.1628 36186TIP3 H265133 0.795 6.712 9.448 0.3243 0.3281 -1.1803 36187TIP3 OH265134 8.232 10.279 4.049 0.4147 -0.8826 -0.0091 36187TIP3 H165135 8.217 10.212 4.116 0.7002 -1.2003 -0.2571 36187TIP3 H265136 8.243 10.229 3.968 -0.8850 -0.4548 -0.4721 36188TIP3 OH265137 7.358 8.380 12.816 -0.0377 -0.2915 -0.4637 36188TIP3 H165138 7.336 8.415 12.903 2.9275 1.8442 -0.4133 36188TIP3 H265139 7.372 8.286 12.832 0.2747 0.0113 1.3610 36189TIP3 OH265140 4.469 5.994 4.722 0.0699 -0.0877 0.1221 36189TIP3 H165141 4.457 6.057 4.794 -1.4459 1.2502 -1.2180 36189TIP3 H265142 4.385 5.948 4.716 0.3013 -0.4359 -0.5518 36190TIP3 OH265143 7.722 7.317 10.791 -0.3186 -0.4947 0.4606 36190TIP3 H165144 7.719 7.375 10.867 0.0549 2.3004 -1.5312 36190TIP3 H265145 7.631 7.289 10.778 -1.0514 1.8993 -0.0854 36191TIP3 OH265146 0.814 8.383 3.143 0.6491 -0.0628 -0.1616 36191TIP3 H165147 0.841 8.468 3.109 1.3927 -0.3226 -0.2308 36191TIP3 H265148 0.731 8.400 3.188 0.8042 0.6971 -0.1630 36192TIP3 OH265149 0.091 0.345 3.139 -0.2367 0.2848 -0.2815 36192TIP3 H165150 0.176 0.310 3.165 -0.4220 0.0071 -0.0289 36192TIP3 H265151 0.032 0.269 3.143 -0.4139 0.3864 -0.8471 36193TIP3 OH265152 10.596 1.709 0.460 0.0960 -0.4353 -0.0826 36193TIP3 H165153 10.535 1.656 0.408 -3.2300 1.6824 1.3076 36193TIP3 H265154 10.561 1.798 0.455 3.6717 1.1565 0.1772 36194TIP3 OH265155 1.414 5.284 0.293 0.1648 -0.2279 0.3261 36194TIP3 H165156 1.442 5.305 0.382 0.2062 0.0634 0.2457 36194TIP3 H265157 1.496 5.275 0.244 0.1447 -0.4850 0.3381 36195TIP3 OH265158 6.168 10.934 1.934 -0.4184 -0.2893 -0.2396 36195TIP3 H165159 6.229 10.972 1.997 -0.0443 -0.3212 -0.5791 36195TIP3 H265160 6.095 10.902 1.987 0.1590 -0.8469 0.2365 36196TIP3 OH265161 10.816 4.090 11.411 -0.3610 0.3809 0.0361 36196TIP3 H165162 10.783 4.102 11.500 -0.9665 0.7090 -0.2233 36196TIP3 H265163 10.907 4.062 11.422 -1.3027 -2.7702 0.8306 36197TIP3 OH265164 1.052 10.320 0.512 -0.4965 0.0177 -0.3607 36197TIP3 H165165 1.012 10.407 0.518 -0.4672 -0.0531 1.7910 36197TIP3 H265166 1.145 10.336 0.532 -0.0525 -0.2533 -2.0760 36198TIP3 OH265167 6.360 0.186 11.533 0.1120 -0.1495 0.6277 36198TIP3 H165168 6.444 0.214 11.499 0.0217 -0.5470 0.0680 36198TIP3 H265169 6.297 0.250 11.501 0.0466 -0.4489 0.1548 36199TIP3 OH265170 10.760 5.001 0.028 0.0529 -0.0271 -0.0966 36199TIP3 H165171 10.692 4.979 0.092 -0.1582 0.2716 -0.2117 36199TIP3 H265172 10.824 4.932 0.036 0.4129 0.4099 0.9877 36200TIP3 OH265173 11.598 3.130 3.279 0.0150 0.3749 0.0257 36200TIP3 H165174 11.621 3.144 3.188 -1.2578 -1.4852 -0.6564 36200TIP3 H265175 11.634 3.205 3.325 0.1843 1.6657 -2.0823 36201TIP3 OH265176 10.804 6.132 10.875 -0.1624 -0.3049 0.6158 36201TIP3 H165177 10.768 6.062 10.820 1.5205 0.2527 -1.3284 36201TIP3 H265178 10.790 6.212 10.825 2.2898 0.1000 0.4394 36202TIP3 OH265179 2.795 9.190 8.280 0.0382 0.0513 -0.2379 36202TIP3 H165180 2.890 9.181 8.290 0.1217 0.1688 -0.9064 36202TIP3 H265181 2.782 9.219 8.190 -0.6239 0.2341 -0.0928 36203TIP3 OH265182 3.799 1.893 9.460 0.0882 -0.3631 0.3298 36203TIP3 H165183 3.761 1.890 9.372 1.3448 -0.7953 -0.2264 36203TIP3 H265184 3.741 1.951 9.509 -0.0150 0.8289 -1.1012 36204TIP3 OH265185 7.716 11.102 1.947 -0.2729 -0.3527 -0.2520 36204TIP3 H165186 7.652 11.138 2.008 0.6911 0.6123 0.2142 36204TIP3 H265187 7.782 11.062 2.002 1.0994 1.3495 -0.5775 36205TIP3 OH265188 7.156 11.237 8.206 -0.3242 0.3131 0.1338 36205TIP3 H165189 7.241 11.213 8.168 0.4091 -0.8153 2.2815 36205TIP3 H265190 7.095 11.173 8.169 0.1451 -0.0537 -0.0298 36206TIP3 OH265191 8.741 0.730 3.415 -0.3696 -0.2446 -0.4646 36206TIP3 H165192 8.809 0.772 3.468 -1.4541 1.7537 -0.5568 36206TIP3 H265193 8.772 0.640 3.402 0.3816 -0.5417 2.7396 36207TIP3 OH265194 7.825 8.781 12.887 -0.9774 0.0657 -0.1037 36207TIP3 H165195 7.757 8.793 12.953 -1.6446 0.5260 -0.8602 36207TIP3 H265196 7.843 8.687 12.888 -0.7217 0.1241 0.9797 36208TIP3 OH265197 8.276 9.627 12.771 -0.1041 -0.6954 -0.2230 36208TIP3 H165198 8.364 9.610 12.736 -0.1008 -0.5492 -0.2852 36208TIP3 H265199 8.221 9.639 12.694 0.1043 0.6867 -0.1812 36209TIP3 OH265200 3.384 5.048 1.056 -0.1022 -0.2053 -0.6628 36209TIP3 H165201 3.371 4.967 1.006 1.1396 -0.5477 -0.4572 36209TIP3 H265202 3.478 5.062 1.054 0.0999 -0.5964 2.1625 36210TIP3 OH265203 1.715 9.815 10.429 0.3739 -0.1781 0.1062 36210TIP3 H165204 1.806 9.819 10.456 0.8588 -1.0843 -1.2905 36210TIP3 H265205 1.707 9.733 10.381 -2.1035 -2.0804 3.3085 36211TIP3 OH265206 8.047 10.086 2.960 -0.4856 0.0453 -0.6302 36211TIP3 H165207 8.040 10.036 2.879 0.0479 0.3594 -0.8810 36211TIP3 H265208 8.142 10.092 2.976 -0.4811 1.8961 -1.1944 36212TIP3 OH265209 6.191 7.964 1.134 -0.1038 -0.1909 -0.0113 36212TIP3 H165210 6.165 7.914 1.211 -0.4755 1.0072 0.6693 36212TIP3 H265211 6.262 8.020 1.164 0.2638 -0.2524 -0.7389 36213TIP3 OH265212 3.817 0.345 11.111 -0.4851 -0.0525 0.2905 36213TIP3 H165213 3.803 0.323 11.019 0.0843 -0.4800 0.2983 36213TIP3 H265214 3.794 0.264 11.158 -3.3082 0.9011 0.7787 36214TIP3 OH265215 8.670 4.050 1.739 0.4784 0.3624 0.5041 36214TIP3 H165216 8.718 4.076 1.818 0.2164 -2.3163 1.6349 36214TIP3 H265217 8.737 4.039 1.672 1.1886 -0.9741 1.4033 36215TIP3 OH265218 7.354 0.860 8.838 0.5962 -0.3528 -0.0836 36215TIP3 H165219 7.275 0.809 8.856 0.7236 -0.4043 0.3431 36215TIP3 H265220 7.380 0.894 8.923 0.3730 0.6345 -0.3936 36216TIP3 OH265221 1.592 5.401 12.515 -0.5844 -0.4803 0.1439 36216TIP3 H165222 1.639 5.348 12.579 -1.1258 -1.2886 -0.1193 36216TIP3 H265223 1.647 5.398 12.437 -0.2554 -0.0434 0.3529 36217TIP3 OH265224 9.037 11.505 0.778 -0.1443 -0.2869 0.7648 36217TIP3 H165225 9.011 11.558 0.702 -0.7005 -0.8379 0.5524 36217TIP3 H265226 9.126 11.532 0.797 0.0556 -0.2422 -0.1827 36218TIP3 OH265227 11.146 6.046 12.913 -0.1953 0.5657 -0.2636 36218TIP3 H165228 11.219 5.999 12.953 -0.4706 1.5386 1.4975 36218TIP3 H265229 11.091 5.977 12.875 -1.1058 -0.7379 3.0794 36219TIP3 OH265230 9.254 7.453 4.702 -0.6460 -0.3068 -0.0669 36219TIP3 H165231 9.348 7.466 4.690 -0.7336 1.3526 0.7663 36219TIP3 H265232 9.241 7.358 4.694 1.1436 -0.6040 0.2051 36220TIP3 OH265233 10.249 3.467 9.518 0.2596 -0.6727 -0.7305 36220TIP3 H165234 10.313 3.476 9.447 -1.4295 -1.1429 -2.3796 36220TIP3 H265235 10.222 3.557 9.538 1.8376 -0.4093 0.4364 36221TIP3 OH265236 2.793 7.756 1.494 -0.1553 -0.1103 0.2743 36221TIP3 H165237 2.788 7.747 1.399 -1.0315 1.2490 0.1571 36221TIP3 H265238 2.703 7.774 1.521 0.5884 3.9199 0.7964 36222TIP3 OH265239 11.061 11.263 12.782 0.0346 -0.0456 0.0493 36222TIP3 H165240 11.070 11.169 12.797 0.2206 -0.3150 -1.6065 36222TIP3 H265241 11.150 11.297 12.789 0.0666 -0.1098 -0.0468 36223TIP3 OH265242 0.415 11.611 3.782 0.0825 -0.4150 -0.0213 36223TIP3 H165243 0.449 11.657 3.706 2.5762 -0.7009 0.8438 36223TIP3 H265244 0.342 11.559 3.748 0.2438 0.5278 -1.9095 36224TIP3 OH265245 6.377 10.773 9.384 -0.3494 -0.3587 -0.0224 36224TIP3 H165246 6.380 10.690 9.431 1.6858 -0.0026 0.5930 36224TIP3 H265247 6.448 10.767 9.320 0.1116 1.0477 0.3201 36225TIP3 OH265248 4.074 1.897 12.820 0.2642 0.5465 0.2456 36225TIP3 H165249 4.147 1.835 12.822 0.7151 1.0497 -0.1868 36225TIP3 H265250 4.056 1.916 12.912 0.7257 0.4662 0.3565 36226TIP3 OH265251 10.295 9.094 3.114 0.2404 -0.5132 -0.2735 36226TIP3 H165252 10.210 9.115 3.076 -0.8594 -1.4385 1.5159 36226TIP3 H265253 10.280 9.014 3.163 2.3940 -1.1972 -0.6200 36227TIP3 OH265254 7.904 10.931 2.072 -0.7034 0.3258 -0.1848 36227TIP3 H165255 7.959 11.004 2.101 0.4101 0.0425 -1.4856 36227TIP3 H265256 7.966 10.866 2.039 -1.8185 0.1994 -2.1634 36228TIP3 OH265257 7.365 7.687 12.573 0.4606 -0.1930 0.2942 36228TIP3 H165258 7.315 7.610 12.544 -0.7354 0.7274 -0.1454 36228TIP3 H265259 7.327 7.709 12.658 -2.6220 2.7776 -1.6507 36229TIP3 OH265260 0.055 4.212 11.643 0.0794 -0.5252 -1.1811 36229TIP3 H165261 0.064 4.249 11.555 0.0266 -0.3306 -1.1032 36229TIP3 H265262 0.141 4.224 11.683 0.6931 -2.2697 -1.8466 36230TIP3 OH265263 0.546 7.742 9.966 -0.1941 0.5529 -0.0409 36230TIP3 H165264 0.466 7.794 9.976 0.2458 0.9735 1.5774 36230TIP3 H265265 0.570 7.718 10.056 2.2786 1.6496 -0.3307 36231TIP3 OH265266 6.309 2.283 12.007 0.2327 -0.1077 -0.0827 36231TIP3 H165267 6.219 2.273 11.974 -0.2385 0.5631 0.9556 36231TIP3 H265268 6.331 2.197 12.042 -1.0899 0.4163 2.2190 36232TIP3 OH265269 11.534 9.628 10.035 0.4402 -0.0860 0.3957 36232TIP3 H165270 11.553 9.674 9.953 -1.5136 1.0036 0.4750 36232TIP3 H265271 11.445 9.656 10.058 0.7232 -0.7713 2.6199 36233TIP3 OH265272 0.377 8.541 2.719 0.0649 -0.5634 0.0605 36233TIP3 H165273 0.446 8.579 2.774 0.3107 1.0445 -1.2655 36233TIP3 H265274 0.319 8.495 2.780 1.0828 -0.0270 1.4687 36234TIP3 OH265275 5.803 0.860 3.723 -0.7863 0.1591 -0.3782 36234TIP3 H165276 5.791 0.813 3.640 -0.5819 -0.7803 0.1190 36234TIP3 H265277 5.864 0.930 3.701 -0.3564 -0.3753 -0.9165 36235TIP3 OH265278 1.992 7.769 11.528 -0.6307 -1.0576 -0.4248 36235TIP3 H165279 1.904 7.806 11.521 0.1919 1.7863 2.1365 36235TIP3 H265280 1.982 7.698 11.592 -1.0184 -0.4248 0.2373 36236TIP3 OH265281 1.408 8.701 12.931 0.0310 0.1033 -0.0059 36236TIP3 H165282 1.328 8.741 12.899 -1.8572 -2.6045 0.9466 36236TIP3 H265283 1.476 8.733 12.872 -2.1450 0.5879 -2.4373 36237TIP3 OH265284 7.652 6.065 8.876 0.1087 0.4491 -0.3705 36237TIP3 H165285 7.673 6.103 8.790 0.8700 -0.2847 -0.5205 36237TIP3 H265286 7.735 6.060 8.922 -0.2141 0.3373 0.2151 36238TIP3 OH265287 7.940 11.407 4.906 -0.2780 0.4979 -0.2705 36238TIP3 H165288 7.886 11.443 4.836 -1.7549 0.0174 0.5916 36238TIP3 H265289 7.903 11.443 4.987 1.1754 0.7620 0.3054 36239TIP3 OH265290 6.443 7.978 2.288 -0.1916 -0.3384 0.1585 36239TIP3 H165291 6.435 8.043 2.218 0.8591 -1.3841 -0.9812 36239TIP3 H265292 6.521 8.004 2.336 -0.6992 0.1610 0.7339 36240TIP3 OH265293 10.086 6.365 1.788 0.0118 -1.0600 -0.2468 36240TIP3 H165294 10.153 6.305 1.822 0.5944 -0.3957 -0.2122 36240TIP3 H265295 10.005 6.337 1.831 0.2114 -2.0099 -0.4519 36241TIP3 OH265296 6.665 4.612 12.666 -0.1724 -0.0470 -0.6633 36241TIP3 H165297 6.650 4.702 12.695 -0.6829 -0.4501 0.3810 36241TIP3 H265298 6.597 4.597 12.600 0.0988 0.4186 -1.0562 36242TIP3 OH265299 6.599 2.973 2.246 0.1401 0.0446 -0.4707 36242TIP3 H165300 6.691 2.980 2.218 -0.0417 -0.4300 -1.2366 36242TIP3 H265301 6.561 2.910 2.185 -0.5630 -0.1865 0.1922 36243TIP3 OH265302 11.689 11.591 1.871 -0.5207 0.0180 -0.1424 36243TIP3 H165303 11.771 11.627 1.838 -0.1422 -0.3177 0.4001 36243TIP3 H265304 11.715 11.511 1.917 -1.2793 -0.6760 -0.8861 36244TIP3 OH265305 8.208 8.194 9.728 0.3997 0.6906 -0.8495 36244TIP3 H165306 8.208 8.256 9.801 -0.7839 0.9867 -1.0823 36244TIP3 H265307 8.132 8.219 9.675 -1.1976 -2.0117 -0.0077 36245TIP3 OH265308 7.090 11.627 3.246 0.4164 -0.2197 0.3685 36245TIP3 H165309 7.027 11.698 3.254 -1.3087 -1.7340 0.9639 36245TIP3 H265310 7.166 11.666 3.202 -1.2064 1.5000 -1.0639 36246TIP3 OH265311 4.552 7.205 1.346 0.2831 -0.7662 -0.2897 36246TIP3 H165312 4.559 7.162 1.431 2.5721 -2.9722 -1.4493 36246TIP3 H265313 4.467 7.178 1.313 0.2499 -1.6396 0.4572 36247TIP3 OH265314 7.807 9.447 4.920 -0.0444 0.1167 -0.7137 36247TIP3 H165315 7.850 9.530 4.940 -0.2740 0.0581 0.0855 36247TIP3 H265316 7.877 9.382 4.924 -0.4158 -0.2763 2.5524 36248TIP3 OH265317 9.599 4.360 1.347 -0.2287 0.1045 -0.3423 36248TIP3 H165318 9.679 4.408 1.324 -1.7033 1.9588 -1.9605 36248TIP3 H265319 9.599 4.285 1.287 1.0041 -0.8162 0.7293 36249TIP3 OH265320 4.741 5.182 1.573 0.0039 1.0856 -0.0147 36249TIP3 H165321 4.816 5.138 1.613 1.6435 2.1182 -1.8025 36249TIP3 H265322 4.747 5.273 1.605 -1.4635 0.8347 1.0915 36250TIP3 OH265323 5.299 5.317 1.839 -0.2074 -0.3919 -0.5168 36250TIP3 H165324 5.309 5.366 1.758 0.7304 2.2851 1.0900 36250TIP3 H265325 5.377 5.262 1.843 1.2330 1.5750 -0.1506 36251TIP3 OH265326 6.394 7.523 9.653 -0.3340 -0.3403 0.0067 36251TIP3 H165327 6.370 7.596 9.711 0.5892 -0.3034 0.3522 36251TIP3 H265328 6.484 7.503 9.676 -0.5308 -1.4981 -0.2004 36252TIP3 OH265329 1.989 11.208 3.745 0.1041 0.2600 0.3179 36252TIP3 H165330 1.983 11.228 3.652 -0.0819 1.2876 0.5344 36252TIP3 H265331 1.938 11.277 3.788 0.6465 0.1262 1.2075 36253TIP3 OH265332 9.738 5.543 4.193 -0.3302 -0.1637 0.1563 36253TIP3 H165333 9.754 5.629 4.153 -1.0324 0.0795 0.3992 36253TIP3 H265334 9.760 5.555 4.285 -0.7369 -0.1630 0.2510 36254TIP3 OH265335 2.006 5.561 9.383 0.0420 0.3973 -0.0594 36254TIP3 H165336 2.055 5.503 9.325 1.0029 1.4743 -0.3675 36254TIP3 H265337 1.928 5.511 9.407 0.6040 -0.8231 -0.6866 36255TIP3 OH265338 10.410 6.889 2.709 0.0723 0.5109 0.1079 36255TIP3 H165339 10.376 6.978 2.697 0.7520 0.9111 1.0571 36255TIP3 H265340 10.497 6.892 2.669 -0.3762 -0.0782 -0.9401 36256TIP3 OH265341 8.186 11.521 1.407 -0.5183 0.3475 0.1559 36256TIP3 H165342 8.186 11.467 1.327 0.8949 0.5209 0.0108 36256TIP3 H265343 8.094 11.528 1.431 -1.0024 0.4749 -1.5869 36257TIP3 OH265344 5.153 0.834 3.211 -0.1221 0.4082 -0.1016 36257TIP3 H165345 5.245 0.808 3.212 -0.3971 -0.6456 -0.1298 36257TIP3 H265346 5.110 0.770 3.268 -0.4484 2.5082 2.1955 36258TIP3 OH265347 5.649 7.370 9.883 -0.4540 -0.4451 -0.0276 36258TIP3 H165348 5.616 7.459 9.882 1.8321 0.5628 -3.6533 36258TIP3 H265349 5.612 7.329 9.805 2.3234 -0.9706 -1.1989 36259TIP3 OH265350 2.531 3.636 0.907 -0.3670 0.1287 0.4716 36259TIP3 H165351 2.467 3.615 0.975 2.7106 0.6142 3.8116 36259TIP3 H265352 2.575 3.553 0.888 -0.9893 0.0591 -0.7489 36260TIP3 OH265353 9.372 4.318 3.609 -0.7609 -0.2006 0.0361 36260TIP3 H165354 9.446 4.374 3.584 -0.9427 -0.1473 -0.3848 36260TIP3 H265355 9.342 4.279 3.527 -0.7133 -0.8257 0.3064 36261TIP3 OH265356 3.853 2.267 12.117 -0.2289 0.3351 -1.0655 36261TIP3 H165357 3.810 2.343 12.157 -1.5724 0.0729 -1.9308 36261TIP3 H265358 3.944 2.294 12.105 0.1350 0.5973 1.6630 36262TIP3 OH265359 7.523 0.701 11.967 -0.5180 -0.5617 -0.2885 36262TIP3 H165360 7.559 0.618 11.937 0.2480 0.2764 -1.7868 36262TIP3 H265361 7.447 0.716 11.911 0.0275 0.2877 -0.8281 36263TIP3 OH265362 11.857 11.019 10.277 0.1491 0.0703 -0.7081 36263TIP3 H165363 11.798 11.089 10.249 0.6605 1.2777 1.0886 36263TIP3 H265364 11.799 10.950 10.308 -0.3550 0.7500 -0.0983 36264TIP3 OH265365 10.883 0.408 9.768 0.4340 -0.1485 0.5153 36264TIP3 H165366 10.903 0.377 9.680 -1.7705 0.6340 -0.3394 36264TIP3 H265367 10.842 0.333 9.811 0.7979 -0.2887 0.6263 36265TIP3 OH265368 2.032 6.390 11.428 0.5160 -0.0045 0.5592 36265TIP3 H165369 2.104 6.365 11.370 1.2277 1.1152 0.9289 36265TIP3 H265370 2.063 6.366 11.516 -0.7104 -2.0507 0.5134 36266TIP3 OH265371 2.420 6.852 8.890 -0.3425 -0.1466 0.4294 36266TIP3 H165372 2.485 6.807 8.837 -0.0937 0.6014 0.0799 36266TIP3 H265373 2.388 6.922 8.833 -1.7240 -0.7239 0.4619 36267TIP3 OH265374 1.161 5.292 2.990 0.0595 0.2347 0.1484 36267TIP3 H165375 1.143 5.260 3.078 0.1398 -2.3652 -0.7145 36267TIP3 H265376 1.256 5.302 2.987 -0.0357 1.5899 0.7044 36268TIP3 OH265377 5.414 0.066 1.829 -0.2499 0.1309 0.0105 36268TIP3 H165378 5.433 -0.028 1.835 1.2040 0.4444 0.9769 36268TIP3 H265379 5.420 0.097 1.919 -2.5528 0.8706 -0.0364 36269TIP3 OH265380 8.638 2.318 11.625 -0.2402 0.2023 -0.2276 36269TIP3 H165381 8.643 2.362 11.710 -0.1462 0.1392 -0.1999 36269TIP3 H265382 8.700 2.245 11.632 -0.4374 0.0301 -0.2539 36270TIP3 OH265383 2.533 4.909 8.780 -0.0515 -0.8164 -0.0022 36270TIP3 H165384 2.541 4.911 8.685 1.2998 -2.7414 0.0400 36270TIP3 H265385 2.557 4.998 8.808 -0.8614 -0.1043 -1.4312 36271TIP3 OH265386 11.598 7.721 3.735 0.1686 0.4130 0.1382 36271TIP3 H165387 11.648 7.715 3.653 -3.2727 -1.2010 -2.0730 36271TIP3 H265388 11.560 7.809 3.734 0.5644 0.5919 0.3399 36272TIP3 OH265389 4.214 8.625 0.076 -0.0460 -0.4642 -0.2134 36272TIP3 H165390 4.165 8.676 0.141 1.1201 0.7069 -0.2167 36272TIP3 H265391 4.278 8.686 0.041 1.8004 -2.0729 0.1836 36273TIP3 OH265392 5.374 3.581 3.727 -0.0121 -0.1285 -0.7749 36273TIP3 H165393 5.365 3.669 3.764 -0.8255 -0.7242 0.4946 36273TIP3 H265394 5.426 3.533 3.792 -1.8730 -1.3312 -0.0947 36274TIP3 OH265395 4.375 9.427 9.576 0.2921 -0.3824 -0.1861 36274TIP3 H165396 4.362 9.497 9.512 1.4492 -0.2672 -0.3106 36274TIP3 H265397 4.288 9.389 9.587 0.1181 -0.6320 -2.0923 36275TIP3 OH265398 1.578 5.923 10.550 0.3480 0.0109 0.2876 36275TIP3 H165399 1.526 5.952 10.625 -1.6674 1.6316 -1.5971 36275TIP3 H265400 1.574 5.827 10.554 -1.1224 0.0778 1.3092 36276TIP3 OH265401 2.759 8.115 0.237 -0.0529 -0.1335 -0.1204 36276TIP3 H165402 2.763 8.052 0.164 -0.0228 0.8372 -0.9735 36276TIP3 H265403 2.840 8.164 0.231 -0.9575 1.3522 -0.7318 36277TIP3 OH265404 3.318 10.102 12.786 -0.1504 0.3079 0.1903 36277TIP3 H165405 3.380 10.068 12.721 -0.0880 1.1291 -0.1880 36277TIP3 H265406 3.235 10.106 12.738 0.5278 4.0827 -0.9641 36278TIP3 OH265407 3.904 3.194 11.802 -0.4225 -0.5833 0.4345 36278TIP3 H165408 3.860 3.120 11.761 -1.2327 -0.6472 1.3758 36278TIP3 H265409 3.852 3.270 11.777 -0.6238 -0.5619 0.9046 36279TIP3 OH265410 10.161 1.765 12.836 0.5570 0.8406 0.1099 36279TIP3 H165411 10.228 1.752 12.903 0.3533 -1.5308 -0.0712 36279TIP3 H265412 10.080 1.736 12.876 0.4304 -0.6011 -1.1290 36280TIP3 OH265413 1.077 3.518 11.395 -0.0778 0.3894 -0.3342 36280TIP3 H165414 1.097 3.496 11.485 -0.2793 0.7864 -0.1882 36280TIP3 H265415 1.103 3.441 11.344 -1.2731 -0.4193 0.2154 36281TIP3 OH265416 9.051 7.857 0.534 -0.4781 0.2239 -0.2297 36281TIP3 H165417 9.145 7.866 0.517 -0.9074 1.4705 -2.3882 36281TIP3 H265418 9.012 7.844 0.447 -2.3898 0.5006 0.5274 36282TIP3 OH265419 2.517 0.619 8.522 0.0780 1.0329 0.8405 36282TIP3 H165420 2.463 0.668 8.461 0.0615 -0.2270 -0.2113 36282TIP3 H265421 2.454 0.566 8.573 0.2366 0.1753 0.1722 36283TIP3 OH265422 9.215 9.208 0.991 -0.2009 -0.0321 -0.1438 36283TIP3 H165423 9.248 9.243 0.908 -0.4848 -2.1717 -1.2256 36283TIP3 H265424 9.127 9.177 0.971 0.2017 -1.7740 0.5897 36284TIP3 OH265425 9.581 5.487 3.957 0.0992 -0.3809 0.0866 36284TIP3 H165426 9.622 5.488 4.044 -0.9805 0.7105 0.6185 36284TIP3 H265427 9.509 5.550 3.964 -1.2992 -1.7976 -0.9782 36285TIP3 OH265428 5.912 6.034 12.933 -0.1793 0.0290 0.4430 36285TIP3 H165429 6.007 6.046 12.929 -0.4541 2.4509 -0.2016 36285TIP3 H265430 5.901 5.942 12.956 2.2834 -1.1657 -2.4617 36286TIP3 OH265431 4.266 6.745 8.873 -0.4561 -0.4871 0.0022 36286TIP3 H165432 4.188 6.791 8.905 -0.3278 -1.7599 2.3451 36286TIP3 H265433 4.338 6.805 8.892 -0.4851 -0.8511 1.3418 36287TIP3 OH265434 1.336 9.328 12.532 -0.3053 0.0802 -0.2884 36287TIP3 H165435 1.269 9.348 12.466 -0.1695 -1.7410 -1.0344 36287TIP3 H265436 1.354 9.412 12.574 -0.4960 1.2905 -2.4796 36288TIP3 OH265437 5.570 9.166 10.832 -0.5607 0.2609 -0.3447 36288TIP3 H165438 5.612 9.088 10.868 -3.1195 -0.8386 0.4600 36288TIP3 H265439 5.600 9.238 10.888 -1.3977 -0.8357 1.5951 36289TIP3 OH265440 1.071 6.678 1.607 0.9974 0.2124 -0.0283 36289TIP3 H165441 1.097 6.599 1.561 0.8668 0.7702 -1.1025 36289TIP3 H265442 1.090 6.660 1.699 0.1886 -1.3679 -0.1336 36290TIP3 OH265443 5.788 10.991 9.054 0.4116 0.3309 0.2214 36290TIP3 H165444 5.749 10.974 9.140 0.9775 -0.4654 0.3275 36290TIP3 H265445 5.817 11.082 9.059 -1.1428 0.8519 0.2428 36291TIP3 OH265446 5.573 5.012 12.527 -0.7017 0.3470 0.1133 36291TIP3 H165447 5.560 5.015 12.433 0.6782 1.1288 -0.0731 36291TIP3 H265448 5.630 5.086 12.546 -1.1413 0.3377 1.6018 36292TIP3 OH265449 2.941 0.995 4.347 0.3225 -0.2294 0.7592 36292TIP3 H165450 3.015 0.935 4.332 -0.9681 -1.8924 0.6902 36292TIP3 H265451 2.982 1.077 4.374 2.1893 -1.1230 0.8480 36293TIP3 OH265452 7.166 2.434 3.536 0.1090 -0.7127 0.6500 36293TIP3 H165453 7.207 2.516 3.507 0.6220 -1.4214 -0.6983 36293TIP3 H265454 7.090 2.463 3.587 0.3549 0.6055 0.3271 36294TIP3 OH265455 4.981 0.031 3.370 -0.1375 -0.0875 -0.1068 36294TIP3 H165456 4.914 -0.028 3.335 1.9637 -2.0556 -1.0525 36294TIP3 H265457 5.036 0.053 3.295 0.4647 1.2624 0.6928 36295TIP3 OH265458 0.433 4.546 2.954 -0.2612 -0.0995 0.5383 36295TIP3 H165459 0.467 4.630 2.987 1.0336 0.0793 -1.1091 36295TIP3 H265460 0.346 4.539 2.993 -0.4429 2.0569 0.6653 36296TIP3 OH265461 2.421 4.608 12.096 -0.0820 -0.0008 0.0210 36296TIP3 H165462 2.391 4.590 12.185 -1.2370 -0.6660 -0.4852 36296TIP3 H265463 2.474 4.688 12.104 -2.1242 1.3335 0.9552 36297TIP3 OH265464 3.818 10.667 11.763 -0.2741 -0.7504 0.1353 36297TIP3 H165465 3.824 10.754 11.804 -1.1411 -0.1895 -0.8692 36297TIP3 H265466 3.869 10.610 11.820 -0.6108 0.1976 1.4324 36298TIP3 OH265467 2.040 1.723 3.806 0.6365 0.3902 -0.1441 36298TIP3 H165468 2.093 1.747 3.731 2.7105 0.3602 1.2398 36298TIP3 H265469 2.065 1.786 3.875 -3.0263 2.1026 -0.0924 36299TIP3 OH265470 11.119 4.915 8.349 0.0547 0.2516 -0.1538 36299TIP3 H165471 11.147 4.947 8.434 1.7515 -0.1784 -0.4979 36299TIP3 H265472 11.114 4.820 8.359 -3.2639 0.3829 0.3959 36300TIP3 OH265473 3.209 2.793 10.029 -0.1272 0.4697 0.0997 36300TIP3 H165474 3.288 2.844 10.047 0.5727 0.0216 -1.5638 36300TIP3 H265475 3.200 2.793 9.934 -3.0889 1.8970 0.2552 36301TIP3 OH265476 10.974 10.301 2.222 0.3644 0.1539 0.4938 36301TIP3 H165477 11.021 10.286 2.140 -0.7553 0.8310 -0.3037 36301TIP3 H265478 11.027 10.259 2.289 1.0594 -0.8216 -0.6469 36302TIP3 OH265479 3.881 1.969 11.187 0.2146 -0.2837 0.2349 36302TIP3 H165480 3.816 1.906 11.218 -1.6969 0.9542 -1.1080 36302TIP3 H265481 3.859 2.051 11.231 1.0561 0.0940 -0.0158 36303TIP3 OH265482 2.212 6.894 12.154 -0.2837 -0.1045 0.5861 36303TIP3 H165483 2.211 6.971 12.099 0.0312 0.8342 1.8373 36303TIP3 H265484 2.138 6.906 12.214 -0.5721 -1.0554 0.4448 36304TIP3 OH265485 4.903 2.306 12.571 -0.0208 -0.2469 0.1667 36304TIP3 H165486 4.906 2.220 12.528 -1.9297 -0.3105 0.0363 36304TIP3 H265487 4.994 2.332 12.580 0.5840 -2.0459 -0.2870 36305TIP3 OH265488 8.425 11.142 9.342 -0.1885 -0.1249 0.4660 36305TIP3 H165489 8.386 11.137 9.255 -0.7142 1.7978 0.5584 36305TIP3 H265490 8.513 11.177 9.326 0.1352 -0.8375 0.6278 36306TIP3 OH265491 2.726 1.134 12.767 -0.4883 -0.1217 0.1944 36306TIP3 H165492 2.633 1.158 12.772 -0.5690 -0.6442 1.8421 36306TIP3 H265493 2.750 1.150 12.676 -2.1662 0.1275 -0.2405 36307TIP3 OH265494 10.385 3.413 9.268 0.3461 0.1619 0.2176 36307TIP3 H165495 10.414 3.504 9.255 -0.6405 0.7759 1.9584 36307TIP3 H265496 10.421 3.366 9.194 1.7151 1.7989 -0.2298 36308TIP3 OH265497 3.635 0.729 1.876 -0.1985 -0.4927 -0.7229 36308TIP3 H165498 3.643 0.667 1.948 1.1701 -0.3342 -0.7125 36308TIP3 H265499 3.571 0.688 1.816 -1.0356 -0.8129 0.3600 36309TIP3 OH265500 8.334 10.518 0.389 0.4357 0.3222 0.2181 36309TIP3 H165501 8.291 10.539 0.306 0.2302 -1.1408 -0.0736 36309TIP3 H265502 8.357 10.426 0.381 -0.9382 -0.2771 2.3630 36310TIP3 OH265503 5.984 0.879 9.089 -0.3828 -0.7467 -0.3988 36310TIP3 H165504 5.903 0.923 9.112 0.3963 1.2339 -1.2283 36310TIP3 H265505 6.052 0.929 9.134 0.5218 -1.2729 -1.1377 36311TIP3 OH265506 4.845 4.462 0.552 -0.0110 -0.0325 -0.6349 36311TIP3 H165507 4.789 4.385 0.549 -1.8930 1.2436 -3.6937 36311TIP3 H265508 4.878 4.471 0.462 0.4185 2.5086 -0.3042 36312TIP3 OH265509 9.905 8.952 12.742 -0.0102 -0.0496 0.8133 36312TIP3 H165510 9.964 8.898 12.795 1.1001 2.4149 2.2782 36312TIP3 H265511 9.964 8.995 12.679 -0.6653 0.3540 0.4697 36313TIP3 OH265512 2.604 9.106 12.726 -0.0401 -0.0738 -0.4249 36313TIP3 H165513 2.512 9.081 12.713 -0.3478 1.0885 -0.6584 36313TIP3 H265514 2.654 9.027 12.707 -1.0463 -1.0016 0.6563 36314TIP3 OH265515 5.886 6.410 8.771 0.0361 0.2345 0.0191 36314TIP3 H165516 5.969 6.362 8.763 -0.5492 -0.7835 -0.1111 36314TIP3 H265517 5.863 6.433 8.682 -0.0195 0.1725 0.0179 36315TIP3 OH265518 2.967 8.604 11.436 0.7798 0.2467 -0.0853 36315TIP3 H165519 2.959 8.527 11.493 0.7028 0.4178 0.1358 36315TIP3 H265520 2.944 8.678 11.492 1.5995 0.5136 -0.0829 36316TIP3 OH265521 10.574 9.224 10.044 0.3911 -0.4876 -0.3039 36316TIP3 H165522 10.639 9.214 9.975 0.4350 1.9379 -0.6874 36316TIP3 H265523 10.490 9.208 10.000 0.2776 2.5807 -1.4345 36317TIP3 OH265524 10.644 2.522 0.138 0.0321 0.4847 -0.0705 36317TIP3 H165525 10.635 2.574 0.058 0.5334 0.3950 -0.1869 36317TIP3 H265526 10.723 2.470 0.124 0.2941 0.6879 0.6014 36318TIP3 OH265527 6.426 3.220 10.870 -0.6410 0.2751 0.2571 36318TIP3 H165528 6.497 3.254 10.925 -0.4152 0.3062 -0.0514 36318TIP3 H265529 6.464 3.214 10.783 -0.2307 -2.0872 0.5350 36319TIP3 OH265530 5.169 5.402 9.483 -0.6303 0.2445 0.1918 36319TIP3 H165531 5.122 5.461 9.424 0.4942 0.2307 -0.7339 36319TIP3 H265532 5.215 5.460 9.544 -0.8694 0.2829 0.3368 36320TIP3 OH265533 6.817 7.308 3.095 0.0165 0.0317 0.7785 36320TIP3 H165534 6.889 7.349 3.143 -0.9246 -0.6372 2.8662 36320TIP3 H265535 6.743 7.367 3.107 0.2929 1.0637 -1.9244 36321TIP3 OH265536 10.065 0.006 12.558 0.3970 -0.1482 0.2072 36321TIP3 H165537 10.003 0.035 12.624 -0.7359 -0.5126 -0.6739 36321TIP3 H265538 10.100 0.088 12.521 -0.7085 0.0960 -0.3401 36322TIP3 OH265539 2.430 11.505 11.266 -0.7315 -0.1134 0.7277 36322TIP3 H165540 2.476 11.486 11.348 -0.2289 0.2890 0.5420 36322TIP3 H265541 2.405 11.418 11.234 0.4174 -0.4046 0.5420 36323TIP3 OH265542 9.375 8.890 9.891 -0.3233 0.1519 0.1148 36323TIP3 H165543 9.296 8.842 9.919 0.0440 0.4935 1.8706 36323TIP3 H265544 9.446 8.847 9.938 -0.0000 2.5006 1.9928 36324TIP3 OH265545 9.644 9.362 10.121 -0.1607 0.1334 0.4849 36324TIP3 H165546 9.625 9.324 10.035 0.4602 -0.4400 0.5926 36324TIP3 H265547 9.592 9.442 10.124 -0.8771 -0.3007 -0.0697 36325TIP3 OH265548 8.469 1.609 10.974 -0.0362 0.3348 -0.4269 36325TIP3 H165549 8.531 1.678 10.947 -1.1847 0.9606 -1.5845 36325TIP3 H265550 8.418 1.591 10.895 -1.2460 -0.2486 0.4574 36326TIP3 OH265551 2.765 6.885 1.513 0.6296 0.2383 0.1123 36326TIP3 H165552 2.771 6.882 1.418 -1.7089 -1.1775 -0.0694 36326TIP3 H265553 2.854 6.905 1.542 1.8374 -1.1919 -2.2812 36327TIP3 OH265554 4.244 7.921 12.424 -0.1109 -0.0044 -0.1529 36327TIP3 H165555 4.271 7.935 12.333 1.7326 1.1111 0.5182 36327TIP3 H265556 4.178 7.989 12.439 0.8724 0.9802 -0.1624 36328TIP3 OH265557 4.623 4.976 3.176 -0.0992 -0.4478 -0.5397 36328TIP3 H165558 4.549 4.974 3.115 -0.8739 1.3558 0.2763 36328TIP3 H265559 4.634 5.068 3.198 0.9530 -0.9220 1.1168 36329TIP3 OH265560 9.034 7.857 10.773 -0.2222 -0.7038 0.1866 36329TIP3 H165561 8.955 7.821 10.732 0.0772 0.1768 -1.2062 36329TIP3 H265562 9.014 7.857 10.867 -2.5375 1.0055 -0.2288 36330TIP3 OH265563 11.299 4.650 0.444 -0.7696 -0.0637 0.1112 36330TIP3 H165564 11.237 4.703 0.495 -2.2584 -1.1494 -0.4793 36330TIP3 H265565 11.244 4.608 0.377 0.5233 -1.4766 -0.1127 36331TIP3 OH265566 3.229 10.011 12.275 -0.6138 -0.3286 -0.1516 36331TIP3 H165567 3.168 9.993 12.204 0.0971 4.4461 -2.3962 36331TIP3 H265568 3.190 10.086 12.321 2.2676 1.3319 -0.1822 36332TIP3 OH265569 9.834 3.963 11.278 0.4004 0.5111 0.1208 36332TIP3 H165570 9.786 3.937 11.357 -1.3872 0.0771 -1.0613 36332TIP3 H265571 9.878 3.884 11.249 1.3963 0.7639 0.8554 36333TIP3 OH265572 4.918 2.462 2.941 0.1746 -0.2578 -0.0158 36333TIP3 H165573 4.932 2.368 2.942 2.7941 0.0621 0.0400 36333TIP3 H265574 4.926 2.488 3.033 1.1893 0.1976 -0.2195 36334TIP3 OH265575 9.854 11.849 4.188 -0.1801 -0.2439 0.2292 36334TIP3 H165576 9.881 11.849 4.096 -1.2632 0.1418 -0.0953 36334TIP3 H265577 9.931 11.882 4.235 0.4129 -0.5219 -0.5159 36335TIP3 OH265578 5.765 1.509 2.154 -0.0854 0.1436 -0.3324 36335TIP3 H165579 5.843 1.511 2.099 -0.9011 0.0727 -1.5252 36335TIP3 H265580 5.751 1.601 2.177 0.0699 0.2159 -0.5198 36336TIP3 OH265581 4.027 7.202 1.317 0.1769 -0.1591 -0.2781 36336TIP3 H165582 4.029 7.158 1.402 0.8642 -1.8847 -1.1467 36336TIP3 H265583 3.954 7.263 1.324 -2.4262 -3.0624 0.2324 36337TIP3 OH265584 4.457 7.481 11.014 -0.1360 0.7349 0.0205 36337TIP3 H165585 4.441 7.456 11.105 0.6085 0.1682 0.0121 36337TIP3 H265586 4.372 7.508 10.980 -0.9067 -1.2757 0.2199 36338TIP3 OH265587 2.110 9.877 0.604 -0.3342 0.6159 0.1636 36338TIP3 H165588 2.085 9.913 0.689 -0.3259 2.2500 -0.4876 36338TIP3 H265589 2.186 9.929 0.578 0.7892 -1.0547 -0.0617 36339TIP3 OH265590 1.232 10.125 9.374 -0.1395 0.2657 -0.8760 36339TIP3 H165591 1.145 10.101 9.343 -0.6682 0.9704 0.0164 36339TIP3 H265592 1.239 10.085 9.460 1.3419 -1.7332 -1.8270 36340TIP3 OH265593 0.489 7.866 8.395 -0.2995 0.2026 0.2365 36340TIP3 H165594 0.397 7.871 8.423 -0.6965 -0.3985 -0.9047 36340TIP3 H265595 0.536 7.923 8.457 -1.4951 0.8798 0.5553 36341TIP3 OH265596 10.377 2.348 10.491 -0.1035 -0.4276 0.0837 36341TIP3 H165597 10.465 2.311 10.494 0.1076 -0.0705 -1.2869 36341TIP3 H265598 10.321 2.273 10.471 0.0774 -0.3861 -0.5952 36342TIP3 OH265599 8.032 5.583 9.229 -0.5744 -0.0676 -0.3703 36342TIP3 H165600 8.088 5.511 9.200 0.2885 0.5192 -0.1825 36342TIP3 H265601 7.943 5.553 9.210 -0.2673 -1.4247 0.2198 36343TIP3 OH265602 11.156 6.149 9.610 0.3680 0.1053 -0.6249 36343TIP3 H165603 11.108 6.227 9.638 0.9169 0.7673 -1.4610 36343TIP3 H265604 11.201 6.119 9.688 -0.1559 0.4059 -0.2051 36344TIP3 OH265605 9.807 6.412 10.981 0.1978 -0.1189 -0.0166 36344TIP3 H165606 9.756 6.424 10.901 -2.0485 -0.1541 1.3441 36344TIP3 H265607 9.866 6.488 10.982 -2.0669 1.7688 -0.0759 36345TIP3 OH265608 8.650 0.483 2.725 -1.0183 0.2751 0.3319 36345TIP3 H165609 8.636 0.411 2.786 0.2246 0.0700 0.3894 36345TIP3 H265610 8.710 0.448 2.659 -2.2727 0.5108 -0.9896 36346TIP3 OH265611 6.339 9.540 12.315 0.1616 0.0233 -1.0977 36346TIP3 H165612 6.308 9.627 12.342 1.0058 -0.2456 0.8807 36346TIP3 H265613 6.301 9.528 12.228 -0.3618 2.1718 -1.2399 36347TIP3 OH265614 8.136 7.157 0.515 -0.5678 -0.3895 0.3403 36347TIP3 H165615 8.212 7.159 0.457 -0.5320 1.2126 0.4026 36347TIP3 H265616 8.063 7.185 0.459 -1.1926 -2.0907 0.2301 36348TIP3 OH265617 11.044 4.366 8.905 -0.2102 -0.3129 0.0585 36348TIP3 H165618 11.121 4.380 8.850 -1.0021 2.1843 -0.5681 36348TIP3 H265619 10.970 4.371 8.844 -1.0026 0.3568 1.0413 36349TIP3 OH265620 6.344 1.810 4.387 0.3449 -0.4002 0.2250 36349TIP3 H165621 6.342 1.895 4.431 -0.9699 -1.2297 1.9301 36349TIP3 H265622 6.433 1.802 4.353 0.4879 1.6505 -0.0036 36350TIP3 OH265623 6.716 1.693 9.154 -0.6741 0.2272 -0.2685 36350TIP3 H165624 6.793 1.715 9.103 -0.3838 -0.2209 -0.0310 36350TIP3 H265625 6.749 1.636 9.224 -1.3069 -0.4851 -0.5364 36351TIP3 OH265626 7.991 9.189 9.827 -0.2621 0.1472 0.0560 36351TIP3 H165627 7.964 9.215 9.915 -0.5930 -0.7069 0.2222 36351TIP3 H265628 8.080 9.223 9.818 0.3352 -1.0102 1.2965 36352TIP3 OH265629 8.850 5.970 12.692 0.5865 -0.0837 -0.5758 36352TIP3 H165630 8.852 5.897 12.630 0.7538 -1.0652 0.5358 36352TIP3 H265631 8.778 6.025 12.662 1.7960 0.4555 -2.6813 36353TIP3 OH265632 2.273 5.399 10.482 0.0678 -0.4565 -0.6862 36353TIP3 H165633 2.270 5.309 10.517 2.0459 -0.7349 -1.1001 36353TIP3 H265634 2.308 5.389 10.393 -1.0534 0.6139 -1.2731 36354TIP3 OH265635 6.275 6.596 12.070 0.0002 0.0348 0.1461 36354TIP3 H165636 6.365 6.622 12.051 0.0210 0.0810 0.3116 36354TIP3 H265637 6.230 6.679 12.086 0.0695 -0.0302 0.6904 36355TIP3 OH265638 8.177 7.827 10.267 -0.2148 -0.0393 -0.6051 36355TIP3 H165639 8.226 7.899 10.306 0.6425 0.3227 -2.2606 36355TIP3 H265640 8.099 7.868 10.230 0.5594 0.1908 -2.0669 36356TIP3 OH265641 1.821 4.109 9.972 0.2382 0.8968 0.0793 36356TIP3 H165642 1.810 4.085 10.064 -1.4526 0.0803 -0.3016 36356TIP3 H265643 1.837 4.203 9.974 4.1222 0.3883 1.4177 36357TIP3 OH265644 8.586 0.298 11.792 -0.2555 -0.3881 0.1172 36357TIP3 H165645 8.597 0.203 11.800 -1.3040 -0.6292 -0.8807 36357TIP3 H265646 8.543 0.324 11.874 -2.3991 -1.2467 -0.6444 36358TIP3 OH265647 2.457 0.889 8.765 0.2698 0.1716 -0.1062 36358TIP3 H165648 2.414 0.974 8.774 -1.0622 -0.1394 -2.5990 36358TIP3 H265649 2.529 0.905 8.704 -0.5000 -0.5795 -1.2716 36359TIP3 OH265650 5.778 11.135 11.814 0.0787 -0.4571 0.4919 36359TIP3 H165651 5.818 11.220 11.829 0.1879 -0.6812 1.4847 36359TIP3 H265652 5.684 11.153 11.808 0.0947 -0.2773 0.7870 36360TIP3 OH265653 4.599 6.315 12.084 -0.1184 0.3792 -0.2629 36360TIP3 H165654 4.671 6.290 12.142 -0.2117 -0.0736 -0.3367 36360TIP3 H265655 4.616 6.407 12.063 -0.5044 0.7867 1.1003 36361TIP3 OH265656 5.841 10.036 11.087 -0.6315 0.2985 -0.1889 36361TIP3 H165657 5.793 9.955 11.069 1.9419 -1.1662 -0.9357 36361TIP3 H265658 5.797 10.073 11.164 -1.4064 -2.2592 0.7005 36362TIP3 OH265659 9.015 7.629 8.183 -0.0106 -0.3682 -0.2463 36362TIP3 H165660 9.093 7.609 8.236 -0.1468 -1.5042 -0.4516 36362TIP3 H265661 9.017 7.564 8.113 -1.8988 -1.3232 0.5326 36363TIP3 OH265662 11.217 4.105 2.183 0.2106 -0.5962 -0.0524 36363TIP3 H165663 11.283 4.035 2.187 0.0451 -0.7126 1.1225 36363TIP3 H265664 11.268 4.185 2.168 0.4440 -0.9060 -0.9477 36364TIP3 OH265665 3.249 3.406 0.220 0.4039 0.4900 -0.3020 36364TIP3 H165666 3.274 3.493 0.188 -0.1981 1.4228 1.5604 36364TIP3 H265667 3.165 3.388 0.177 1.4630 -0.1081 -2.2216 36365TIP3 OH265668 6.406 4.279 3.704 -0.2412 0.3392 -0.6944 36365TIP3 H165669 6.481 4.332 3.731 0.5917 -1.6194 1.1283 36365TIP3 H265670 6.394 4.300 3.612 0.4195 3.1814 -0.2265 36366TIP3 OH265671 6.548 8.726 8.518 -0.7522 0.2551 -0.2502 36366TIP3 H165672 6.574 8.693 8.432 -1.8583 -0.8130 -0.2031 36366TIP3 H265673 6.625 8.771 8.551 0.5089 -1.4348 -0.7579 36367TIP3 OH265674 6.864 6.079 9.364 -0.5948 -0.0356 -0.0959 36367TIP3 H165675 6.799 6.038 9.421 0.4840 -1.6530 0.0208 36367TIP3 H265676 6.933 6.107 9.424 -1.6215 2.7450 -0.0665 36368TIP3 OH265677 1.886 6.843 10.598 0.1395 0.3533 0.1413 36368TIP3 H165678 1.896 6.799 10.514 0.0504 0.5720 0.0184 36368TIP3 H265679 1.821 6.911 10.583 -0.0798 0.2156 0.4568 36369TIP3 OH265680 5.060 3.656 1.376 0.1291 0.7966 0.4427 36369TIP3 H165681 5.021 3.707 1.305 0.3534 2.2013 1.2910 36369TIP3 H265682 4.986 3.626 1.428 0.0460 1.1669 0.5374 36370TIP3 OH265683 9.998 1.259 12.632 -0.1682 -0.7843 -0.2865 36370TIP3 H165684 9.977 1.318 12.559 0.3489 -0.6624 -0.3409 36370TIP3 H265685 10.021 1.318 12.704 -0.8164 -0.9023 0.0194 36371TIP3 OH265686 10.643 4.145 1.930 -1.0102 -0.2424 0.0416 36371TIP3 H165687 10.601 4.060 1.940 -1.3616 0.0162 0.8456 36371TIP3 H265688 10.636 4.186 2.017 -2.2361 1.2353 -0.7134 36372TIP3 OH265689 7.913 8.405 1.325 -0.1196 -0.1699 0.3870 36372TIP3 H165690 7.833 8.448 1.354 -0.6651 -1.2844 0.6066 36372TIP3 H265691 7.903 8.315 1.356 1.2313 -0.3168 0.4357 36373TIP3 OH265692 8.410 6.104 9.741 0.3945 0.2702 -0.1033 36373TIP3 H165693 8.419 6.026 9.796 1.0100 0.4570 0.0728 36373TIP3 H265694 8.447 6.079 9.656 -0.3880 0.0403 -0.3847 36374TIP3 OH265695 11.311 7.560 4.414 0.7548 -0.1170 0.0448 36374TIP3 H165696 11.267 7.618 4.351 0.2617 0.1098 0.5953 36374TIP3 H265697 11.242 7.534 4.475 1.2129 -0.4087 0.4417 36375TIP3 OH265698 3.526 3.928 1.247 0.4366 0.5947 0.0270 36375TIP3 H165699 3.595 3.985 1.283 -0.8033 1.8269 0.5421 36375TIP3 H265700 3.535 3.846 1.295 1.6779 0.6552 -0.0683 36376TIP3 OH265701 10.037 11.658 2.420 0.1296 0.1651 -0.4579 36376TIP3 H165702 10.106 11.595 2.402 1.5308 1.5542 -0.2017 36376TIP3 H265703 10.064 11.737 2.374 -0.0030 1.5034 1.6084 36377TIP3 OH265704 11.861 10.683 1.646 -0.6177 0.7305 -0.2420 36377TIP3 H165705 11.771 10.652 1.648 -0.3830 0.0307 0.7691 36377TIP3 H265706 11.894 10.666 1.735 0.2939 1.6214 -0.3871 36378TIP3 OH265707 10.837 4.326 12.929 -0.1870 0.2360 0.6062 36378TIP3 H165708 10.790 4.321 12.846 0.7057 -0.8396 0.1488 36378TIP3 H265709 10.890 4.246 12.933 0.9948 1.0136 1.4706 36379TIP3 OH265710 2.794 4.318 2.072 0.1658 0.5318 -0.0397 36379TIP3 H165711 2.852 4.263 2.019 1.0202 0.8134 0.5710 36379TIP3 H265712 2.738 4.256 2.118 0.6540 0.1997 0.1167 36380TIP3 OH265713 6.363 2.445 3.662 0.4194 -0.0417 -0.5125 36380TIP3 H165714 6.392 2.467 3.751 -2.1217 -1.6310 0.8560 36380TIP3 H265715 6.292 2.507 3.644 -0.3313 -0.8875 -0.5807 36381TIP3 OH265716 11.520 11.556 11.226 -0.5824 -0.0324 0.5370 36381TIP3 H165717 11.516 11.464 11.252 -2.0627 0.3152 1.7105 36381TIP3 H265718 11.463 11.561 11.150 -1.8102 0.1613 1.4318 36382TIP3 OH265719 1.331 10.269 0.902 0.7170 -0.3645 0.4178 36382TIP3 H165720 1.361 10.276 0.993 1.1597 -1.7240 0.3968 36382TIP3 H265721 1.306 10.177 0.892 0.7309 -0.2455 -0.8631 36383TIP3 OH265722 10.955 2.200 10.737 0.4360 -0.4640 -0.5268 36383TIP3 H165723 10.895 2.132 10.770 0.6241 0.2266 1.3638 36383TIP3 H265724 10.897 2.270 10.708 0.2462 0.4174 1.7743 36384TIP3 OH265725 11.144 8.969 11.815 0.2182 -0.3574 -0.3943 36384TIP3 H165726 11.168 8.961 11.722 2.5738 0.9507 0.0188 36384TIP3 H265727 11.141 9.064 11.830 -1.9485 -0.5182 0.4915 36385TIP3 OH265728 3.893 11.810 1.580 0.3372 -0.5418 0.2136 36385TIP3 H165729 3.873 11.895 1.540 0.2906 -0.8180 -0.3502 36385TIP3 H265730 3.960 11.831 1.646 1.6867 -0.3272 -1.1765 36386TIP3 OH265731 7.573 2.841 2.760 -0.5418 0.1804 0.4823 36386TIP3 H165732 7.547 2.769 2.702 -1.3912 0.1164 0.9368 36386TIP3 H265733 7.491 2.872 2.798 -0.1801 1.3515 0.3411 36387TIP3 OH265734 7.966 9.061 11.005 0.3265 0.5155 -0.6961 36387TIP3 H165735 7.899 9.039 11.071 2.4692 0.7514 1.7238 36387TIP3 H265736 8.026 8.986 11.007 1.9537 1.7761 -0.2184 36388TIP3 OH265737 10.908 10.442 1.036 -0.0359 0.2374 -0.1493 36388TIP3 H165738 10.967 10.475 0.968 -0.1144 -0.9732 -0.8182 36388TIP3 H265739 10.826 10.491 1.023 -0.5603 -1.0363 -1.9222 36389TIP3 OH265740 2.608 4.962 0.436 0.2447 0.2424 -0.5342 36389TIP3 H165741 2.671 5.003 0.496 0.1683 -1.2530 0.6137 36389TIP3 H265742 2.608 4.870 0.461 -1.6793 0.0371 -1.1632 36390TIP3 OH265743 7.482 2.831 11.439 0.6847 0.2262 -0.2907 36390TIP3 H165744 7.446 2.883 11.511 0.9363 0.8224 -0.5899 36390TIP3 H265745 7.422 2.848 11.366 0.3405 -0.5006 -0.1797 36391TIP3 OH265746 1.605 3.289 0.211 0.2114 -0.0448 0.9109 36391TIP3 H165747 1.607 3.238 0.292 1.4388 -2.6704 -0.6481 36391TIP3 H265748 1.513 3.286 0.184 0.0099 -0.1861 1.5934 36392TIP3 OH265749 8.022 8.542 3.107 -0.1848 -0.5077 -0.0747 36392TIP3 H165750 8.030 8.638 3.114 -0.5660 -0.4617 -0.2467 36392TIP3 H265751 7.987 8.516 3.192 -0.0557 -0.4955 -0.0183 36393TIP3 OH265752 0.898 1.814 1.767 0.5077 0.1130 0.1318 36393TIP3 H165753 0.973 1.872 1.758 -0.2932 0.8483 -2.8547 36393TIP3 H265754 0.841 1.836 1.693 -1.4368 -2.1728 0.8090 36394TIP3 OH265755 5.131 2.076 10.697 -0.2148 0.0224 -0.2018 36394TIP3 H165756 5.124 1.986 10.666 1.9696 -0.5423 0.7499 36394TIP3 H265757 5.099 2.073 10.788 0.3269 0.0858 -0.0054 36395TIP3 OH265758 5.834 9.452 0.680 -0.4282 -0.2528 0.5216 36395TIP3 H165759 5.800 9.403 0.755 -0.0935 0.5267 1.2006 36395TIP3 H265760 5.928 9.432 0.680 -0.4168 -0.1988 0.3384 36396TIP3 OH265761 0.362 1.328 2.383 0.3203 -0.1721 0.7400 36396TIP3 H165762 0.394 1.375 2.460 0.2936 2.1664 -0.5982 36396TIP3 H265763 0.317 1.394 2.331 1.6606 -1.3025 -2.0498 36397TIP3 OH265764 10.811 10.110 2.976 -0.0453 -0.0266 0.0998 36397TIP3 H165765 10.895 10.138 2.939 0.4117 -2.1359 -0.5986 36397TIP3 H265766 10.746 10.134 2.910 0.0812 0.9645 0.3217 36398TIP3 OH265767 4.526 2.035 2.848 -0.2860 0.5186 0.7038 36398TIP3 H165768 4.481 2.092 2.911 -1.1792 2.1859 -1.3135 36398TIP3 H265769 4.515 2.079 2.764 1.0886 -1.4753 -0.6122 36399TIP3 OH265770 7.004 5.813 12.958 -0.0654 0.2729 0.0729 36399TIP3 H165771 6.983 5.727 12.922 0.8713 0.5084 -1.1183 36399TIP3 H265772 6.977 5.808 13.050 -3.8037 0.0746 -0.8588 36400TIP3 OH265773 11.424 5.793 10.169 0.1489 -0.4138 0.0457 36400TIP3 H165774 11.492 5.725 10.164 0.3007 -0.2500 -0.1382 36400TIP3 H265775 11.356 5.764 10.109 0.9618 0.4244 -1.3367 36401TIP3 OH265776 5.961 6.449 2.942 0.1441 -0.1729 0.4757 36401TIP3 H165777 5.937 6.364 2.978 -0.2539 -0.3932 -0.2798 36401TIP3 H265778 5.898 6.511 2.979 -0.4921 -0.4561 -0.1141 36402TIP3 OH265779 4.488 9.632 0.547 0.2734 -0.3809 -0.1745 36402TIP3 H165780 4.541 9.708 0.524 -0.2370 -0.3789 -1.4248 36402TIP3 H265781 4.473 9.587 0.464 -1.1333 -0.7265 0.2388 36403TIP3 OH265782 10.006 7.400 7.997 -0.1903 -1.0054 0.0953 36403TIP3 H165783 9.957 7.385 8.078 2.1974 -1.3275 1.5777 36403TIP3 H265784 10.063 7.324 7.989 0.6018 -0.3143 -1.1540 36404TIP3 OH265785 3.426 8.124 10.482 0.3017 0.1062 -0.3718 36404TIP3 H165786 3.345 8.162 10.516 1.4537 1.2915 1.1790 36404TIP3 H265787 3.484 8.199 10.470 1.7682 -0.9023 0.2526 36405TIP3 OH265788 0.331 2.952 11.048 -0.4122 -0.1258 0.3147 36405TIP3 H165789 0.394 2.881 11.044 0.1266 0.3514 0.1881 36405TIP3 H265790 0.377 3.027 11.011 -1.2526 0.0926 -0.3117 36406TIP3 OH265791 9.220 8.251 0.932 -0.1912 -0.0929 1.4995 36406TIP3 H165792 9.269 8.215 1.006 -0.4858 0.7402 2.1198 36406TIP3 H265793 9.172 8.176 0.896 0.1966 -0.5674 1.9545 36407TIP3 OH265794 9.076 11.302 11.710 0.1943 -0.0080 0.5192 36407TIP3 H165795 9.037 11.235 11.766 -0.0369 -0.7576 -0.5271 36407TIP3 H265796 9.139 11.255 11.656 -1.1247 0.3019 -1.3723 36408TIP3 OH265797 3.648 2.226 4.070 0.1134 -0.6637 0.7819 36408TIP3 H165798 3.715 2.285 4.036 -1.4278 0.3039 -0.7918 36408TIP3 H265799 3.654 2.148 4.013 -0.4090 -0.3505 0.2806 36409TIP3 OH265800 1.185 0.927 12.461 -0.1414 0.1544 0.2532 36409TIP3 H165801 1.155 0.906 12.550 1.3509 -0.8437 0.5477 36409TIP3 H265802 1.204 1.021 12.465 0.3257 0.0373 1.1223 36410TIP3 OH265803 5.025 5.865 9.027 0.0957 -0.2661 0.5626 36410TIP3 H165804 5.092 5.820 9.080 0.8831 -1.3822 -1.2846 36410TIP3 H265805 5.071 5.939 8.987 0.2774 -1.0399 -0.7199 36411TIP3 OH265806 4.914 2.168 4.758 0.0013 -0.5923 0.1036 36411TIP3 H165807 4.908 2.139 4.667 -1.2970 -3.0088 0.8801 36411TIP3 H265808 4.836 2.223 4.771 0.2628 -0.1266 -0.2529 36412TIP3 OH265809 6.228 8.254 11.036 -0.3773 -0.5492 0.4262 36412TIP3 H165810 6.300 8.195 11.062 0.6742 -0.4089 -1.9362 36412TIP3 H265811 6.149 8.200 11.045 -0.0412 -0.7870 2.8385 36413TIP3 OH265812 1.289 8.190 8.824 -0.1664 0.3377 -0.3786 36413TIP3 H165813 1.378 8.186 8.788 -0.1812 1.4133 -0.5732 36413TIP3 H265814 1.253 8.103 8.809 0.4611 0.2240 -1.3198 36414TIP3 OH265815 1.142 4.759 0.455 -0.5062 0.3487 -0.7686 36414TIP3 H165816 1.140 4.852 0.477 -1.3649 1.0443 -3.4045 36414TIP3 H265817 1.188 4.755 0.371 -1.3078 -1.4718 -1.1814 36415TIP3 OH265818 7.687 10.590 8.507 -0.2835 0.3152 -0.3258 36415TIP3 H165819 7.761 10.597 8.446 0.8859 -0.6226 0.9006 36415TIP3 H265820 7.618 10.548 8.456 0.3736 0.3173 -1.2453 36416TIP3 OH265821 2.061 11.703 2.056 0.8358 0.1911 0.4042 36416TIP3 H165822 1.992 11.645 2.086 -1.3483 3.4858 2.4262 36416TIP3 H265823 2.099 11.739 2.136 1.0238 2.6129 -0.6708 36417TIP3 OH265824 1.681 10.885 9.151 0.2156 -0.2441 -0.5300 36417TIP3 H165825 1.672 10.911 9.059 -0.6516 4.4108 0.6071 36417TIP3 H265826 1.593 10.890 9.186 0.5667 -1.7551 0.6626 36418TIP3 OH265827 6.825 11.785 4.972 -0.1885 -0.4072 0.0391 36418TIP3 H165828 6.781 11.776 4.888 -0.1265 -0.2130 -0.0158 36418TIP3 H265829 6.756 11.777 5.037 -0.3507 0.2054 -0.0567 36419TIP3 OH265830 5.110 10.933 2.734 0.4792 0.3588 -0.0063 36419TIP3 H165831 5.097 10.988 2.811 1.3931 -0.4812 0.7787 36419TIP3 H265832 5.198 10.956 2.703 0.2414 0.4628 -0.6152 36420TIP3 OH265833 4.359 10.887 1.815 -0.1891 -0.2489 0.5263 36420TIP3 H165834 4.381 10.916 1.904 -0.8933 -0.1367 0.6688 36420TIP3 H265835 4.331 10.967 1.770 -3.1362 -0.7692 1.2186 36421TIP3 OH265836 6.119 11.660 1.659 -0.2920 -0.6370 0.3316 36421TIP3 H165837 6.024 11.657 1.645 -0.2908 -0.5825 0.3119 36421TIP3 H265838 6.134 11.744 1.703 -0.2642 -0.6903 0.4232 36422TIP3 OH265839 2.562 5.209 9.208 0.6146 -0.0519 0.0096 36422TIP3 H165840 2.566 5.121 9.245 0.8443 0.1008 0.3575 36422TIP3 H265841 2.525 5.197 9.121 1.7169 -0.6221 -0.3882 36423TIP3 OH265842 5.507 3.025 -0.009 0.3495 0.8112 -0.4823 36423TIP3 H165843 5.574 2.958 0.009 -0.8083 -0.3449 -0.3126 36423TIP3 H265844 5.488 3.063 0.076 -0.5792 -0.2327 -0.1940 36424TIP3 OH265845 10.586 11.420 10.997 0.4624 0.2697 0.0205 36424TIP3 H165846 10.642 11.490 10.963 0.9199 0.7684 1.6983 36424TIP3 H265847 10.500 11.438 10.960 1.0283 0.4726 -1.2525 36425TIP3 OH265848 7.573 9.070 11.750 -0.8384 0.6404 0.2340 36425TIP3 H165849 7.638 9.049 11.682 -0.9243 -0.6932 0.5338 36425TIP3 H265850 7.489 9.047 11.711 -0.8405 -0.6777 0.9740 36426TIP3 OH265851 7.758 11.617 1.796 -0.0957 0.4997 -0.4537 36426TIP3 H165852 7.663 11.627 1.806 -0.7045 -3.5961 -0.1902 36426TIP3 H265853 7.772 11.612 1.702 -0.4756 -0.7377 -0.4610 36427TIP3 OH265854 7.491 8.731 1.539 0.0550 -0.5652 -0.0584 36427TIP3 H165855 7.411 8.680 1.526 -0.9512 1.2300 -1.4241 36427TIP3 H265856 7.462 8.823 1.533 2.2173 0.1343 -0.5838 36428TIP3 OH265857 9.258 9.336 3.218 -0.1951 -0.7879 -0.1742 36428TIP3 H165858 9.339 9.373 3.184 -0.1983 -0.5624 0.0559 36428TIP3 H265859 9.254 9.367 3.309 -1.0991 0.1522 -0.5100 36429TIP3 OH265860 11.708 1.516 10.058 0.2366 0.5452 0.3099 36429TIP3 H165861 11.689 1.534 9.966 -0.8339 2.3296 0.8293 36429TIP3 H265862 11.803 1.527 10.065 0.3927 -0.0847 -0.6610 36430TIP3 OH265863 1.170 10.618 1.369 0.1961 0.3179 0.1411 36430TIP3 H165864 1.093 10.577 1.330 0.8409 -0.2615 -0.5655 36430TIP3 H265865 1.219 10.654 1.294 1.4937 -0.8613 0.3797 36431TIP3 OH265866 11.689 4.495 10.546 0.3054 -1.0423 0.2896 36431TIP3 H165867 11.683 4.569 10.486 -0.4826 -0.8154 0.6303 36431TIP3 H265868 11.734 4.427 10.496 1.6091 -0.1295 0.1980 36432TIP3 OH265869 1.817 0.873 0.596 0.1494 0.0586 -0.3452 36432TIP3 H165870 1.891 0.811 0.594 -0.2944 -0.4686 -0.7834 36432TIP3 H265871 1.859 0.959 0.598 0.7876 -0.2448 1.4444 36433TIP3 OH265872 7.165 7.025 4.771 0.2618 -0.0904 -0.2476 36433TIP3 H165873 7.102 6.956 4.792 0.8530 -0.8124 -0.8117 36433TIP3 H265874 7.122 7.106 4.800 0.0721 -0.7970 1.5615 36434TIP3 OH265875 2.434 1.722 12.528 0.4899 0.0698 -0.6949 36434TIP3 H165876 2.349 1.733 12.570 0.9455 1.0082 0.0147 36434TIP3 H265877 2.455 1.629 12.540 -1.2487 -0.6538 -2.5190 36435TIP3 OH265878 9.264 1.090 9.634 -0.0621 -0.0892 -0.1369 36435TIP3 H165879 9.353 1.056 9.624 -0.0084 0.3191 -1.2044 36435TIP3 H265880 9.249 1.141 9.555 -0.2321 2.1744 1.2597 36436TIP3 OH265881 10.038 0.626 0.813 -0.4803 -0.4804 -0.3854 36436TIP3 H165882 10.130 0.619 0.836 0.2406 1.7971 -2.2350 36436TIP3 H265883 10.036 0.615 0.718 -1.3636 3.9810 -1.1034 36437TIP3 OH265884 10.393 5.549 9.242 -0.4630 -0.0889 0.2191 36437TIP3 H165885 10.335 5.625 9.238 0.9763 1.0797 0.7625 36437TIP3 H265886 10.406 5.533 9.335 -0.9077 -1.1733 0.1215 36438TIP3 OH265887 3.281 7.823 3.788 0.4734 0.1913 0.0752 36438TIP3 H165888 3.190 7.850 3.801 0.3557 0.3265 -0.9062 36438TIP3 H265889 3.309 7.870 3.710 1.0444 -0.6628 -0.2591 36439TIP3 OH265890 10.303 1.687 8.030 0.1990 0.4888 -0.4961 36439TIP3 H165891 10.246 1.621 7.992 1.7773 -0.9808 -0.4512 36439TIP3 H265892 10.340 1.645 8.108 -0.4573 2.2560 0.8461 36440TIP3 OH265893 0.997 0.559 2.007 -0.0076 -0.0035 0.2231 36440TIP3 H165894 1.019 0.630 1.948 -4.4681 1.1442 -0.3739 36440TIP3 H265895 1.069 0.558 2.071 2.0718 2.4706 -1.8558 36441TIP3 OH265896 3.794 3.962 2.468 -0.0790 0.2306 0.2249 36441TIP3 H165897 3.846 3.967 2.549 0.6585 1.7577 -0.3147 36441TIP3 H265898 3.818 3.878 2.430 0.2543 -0.0999 1.1292 36442TIP3 OH265899 11.721 2.797 12.927 -0.0176 -0.1516 -0.6809 36442TIP3 H165900 11.755 2.779 13.015 -0.0837 -0.2179 -0.6691 36442TIP3 H265901 11.641 2.745 12.921 -0.0216 -0.1345 -0.7742 36443TIP3 OH265902 9.908 1.530 4.960 0.4744 -0.1249 -0.5363 36443TIP3 H165903 9.838 1.595 4.951 0.5903 -0.0848 -1.2096 36443TIP3 H265904 9.886 1.462 4.896 0.8404 -0.3026 -0.4775 36444TIP3 OH265905 1.044 11.251 8.934 -0.5377 -0.0845 -0.0385 36444TIP3 H165906 1.010 11.189 8.869 1.2024 -1.3862 0.2357 36444TIP3 H265907 1.061 11.331 8.883 0.2004 -0.8735 -1.0834 36445TIP3 OH265908 10.807 11.314 0.751 0.3376 0.4331 -0.5709 36445TIP3 H165909 10.714 11.330 0.736 0.7607 2.2086 -1.4362 36445TIP3 H265910 10.837 11.272 0.670 0.5002 0.7313 -0.6622 36446TIP3 OH265911 5.154 3.163 11.510 -0.0803 0.1089 -0.1050 36446TIP3 H165912 5.170 3.130 11.422 0.8084 -2.1387 0.8144 36446TIP3 H265913 5.209 3.241 11.517 -0.2641 0.3926 -1.5531 36447TIP3 OH265914 1.644 2.023 8.295 0.5447 -0.4093 0.3090 36447TIP3 H165915 1.702 2.089 8.258 0.9160 -1.1747 -0.5244 36447TIP3 H265916 1.559 2.067 8.304 -0.3043 -0.7429 -3.8269 36448TIP3 OH265917 5.444 5.360 2.197 -0.2541 0.1073 0.5859 36448TIP3 H165918 5.366 5.323 2.240 -1.8933 -0.5145 -2.5741 36448TIP3 H265919 5.477 5.288 2.144 2.4967 0.4194 1.7287 36449TIP3 OH265920 3.916 4.933 4.260 -0.0705 -0.0063 0.1089 36449TIP3 H165921 3.897 4.923 4.167 0.7616 0.8648 -0.1713 36449TIP3 H265922 3.909 4.844 4.296 0.5498 -0.5105 -0.9763 36450TIP3 OH265923 0.086 1.319 9.965 -0.4604 0.6185 0.0213 36450TIP3 H165924 0.053 1.230 9.979 -0.5239 0.8622 1.6169 36450TIP3 H265925 0.181 1.309 9.965 -0.4672 0.4051 -1.0279 36451TIP3 OH265926 5.583 7.580 8.746 0.4312 -0.3994 -0.4168 36451TIP3 H165927 5.505 7.588 8.800 0.6403 1.3401 -0.2894 36451TIP3 H265928 5.557 7.526 8.673 -1.0382 0.4868 -0.5872 36452TIP3 OH265929 2.304 1.776 11.545 -0.2790 -0.0789 0.4422 36452TIP3 H165930 2.386 1.748 11.587 -1.4992 -2.1492 1.5890 36452TIP3 H265931 2.319 1.760 11.452 1.1412 1.0772 0.4228 36453TIP3 OH265932 5.135 1.452 12.573 -0.5485 0.1632 0.4884 36453TIP3 H165933 5.096 1.370 12.544 1.3494 -0.5329 -0.2448 36453TIP3 H265934 5.120 1.454 12.668 -1.1091 -0.7477 0.4296 36454TIP3 OH265935 11.534 0.410 8.762 0.0262 0.0873 -0.1216 36454TIP3 H165936 11.491 0.327 8.780 0.8084 -1.1477 -3.2986 36454TIP3 H265937 11.490 0.444 8.684 2.1367 0.7185 -1.1236 36455TIP3 OH265938 9.910 7.543 9.164 -0.3415 -0.4643 0.1097 36455TIP3 H165939 9.892 7.596 9.087 0.6422 0.0601 0.2282 36455TIP3 H265940 9.847 7.574 9.229 0.2367 0.5875 0.1848 36456TIP3 OH265941 1.814 3.873 11.314 0.0246 -0.7434 0.1789 36456TIP3 H165942 1.864 3.954 11.327 -0.8016 0.0413 -1.2729 36456TIP3 H265943 1.804 3.865 11.219 -1.0053 -1.8681 0.3481 36457TIP3 OH265944 9.451 1.570 9.978 -0.0448 0.2003 -0.2013 36457TIP3 H165945 9.410 1.487 9.952 -1.2515 0.7319 -0.0461 36457TIP3 H265946 9.410 1.636 9.922 -1.8378 1.2097 2.1241 36458TIP3 OH265947 1.507 3.498 9.101 -0.0881 -0.2370 -0.2167 36458TIP3 H165948 1.536 3.461 9.184 0.3823 -0.3986 -0.4476 36458TIP3 H265949 1.588 3.512 9.051 -0.2909 0.7209 -0.2941 36459TIP3 OH265950 3.098 0.649 1.308 0.0638 -0.1138 -0.2601 36459TIP3 H165951 3.158 0.685 1.242 -0.1821 -0.0414 -0.4448 36459TIP3 H265952 3.152 0.641 1.387 -0.0325 1.2544 -0.0286 36460TIP3 OH265953 8.089 5.674 12.688 0.1251 0.2367 0.0779 36460TIP3 H165954 8.082 5.673 12.593 -0.9577 -0.9920 0.1483 36460TIP3 H265955 8.135 5.593 12.710 0.7614 0.7194 0.6026 36461TIP3 OH265956 4.037 6.014 9.067 0.2708 0.5483 -0.2359 36461TIP3 H165957 4.124 5.987 9.098 -0.9767 -3.1146 0.5080 36461TIP3 H265958 3.978 5.994 9.140 -1.2609 3.5080 -0.4839 36462TIP3 OH265959 5.891 6.347 12.334 0.1263 -0.5819 -0.6174 36462TIP3 H165960 5.862 6.257 12.349 0.3665 -0.6369 -0.4699 36462TIP3 H265961 5.985 6.340 12.320 0.5196 -0.1580 1.4226 36463TIP3 OH265962 7.577 8.986 1.102 0.1809 0.6181 0.2712 36463TIP3 H165963 7.488 8.959 1.080 -0.1073 2.3118 -0.8456 36463TIP3 H265964 7.616 8.910 1.145 -1.6582 -0.2972 0.3909 36464TIP3 OH265965 5.182 11.755 12.260 0.1627 0.0973 0.4665 36464TIP3 H165966 5.108 11.705 12.294 -0.3297 1.1769 1.0302 36464TIP3 H265967 5.143 11.824 12.207 0.7321 0.8976 1.0629 36465TIP3 OH265968 11.316 0.191 8.804 0.1085 -0.4862 0.1136 36465TIP3 H165969 11.227 0.219 8.782 0.7742 1.6751 -0.0157 36465TIP3 H265970 11.354 0.165 8.720 -0.2566 -1.0510 0.1134 36466TIP3 OH265971 2.349 7.225 1.624 0.0990 0.4228 -0.2173 36466TIP3 H165972 2.280 7.204 1.687 0.6172 0.3533 0.3353 36466TIP3 H265973 2.359 7.320 1.630 -0.9248 0.6297 -1.3372 36467TIP3 OH265974 5.598 5.574 2.244 -0.2959 0.0111 0.1087 36467TIP3 H165975 5.523 5.516 2.237 -0.0078 -0.2281 -1.2581 36467TIP3 H265976 5.670 5.518 2.273 -0.0303 -0.3375 -1.1590 36468TIP3 OH265977 1.801 8.046 9.815 0.6426 0.6124 -1.1147 36468TIP3 H165978 1.890 8.060 9.848 0.2602 1.0218 -0.2192 36468TIP3 H265979 1.777 7.960 9.851 -0.1542 1.5083 0.5946 36469TIP3 OH265980 8.213 4.460 3.422 0.4934 0.3574 0.3015 36469TIP3 H165981 8.197 4.524 3.492 0.9632 0.3059 0.4543 36469TIP3 H265982 8.265 4.391 3.463 -0.0653 -0.1684 0.1567 36470TIP3 OH265983 11.194 2.553 10.329 0.3028 -0.2370 0.1732 36470TIP3 H165984 11.105 2.570 10.361 0.3249 1.9777 -0.7867 36470TIP3 H265985 11.248 2.555 10.408 -0.2324 0.6394 0.5365 36471TIP3 OH265986 4.092 6.148 11.303 0.7229 -0.5985 -0.7007 36471TIP3 H165987 4.073 6.162 11.210 -0.2396 1.3675 -0.2501 36471TIP3 H265988 4.184 6.173 11.312 1.3158 -2.3521 -1.3753 36472TIP3 OH265989 1.296 5.406 9.859 0.6176 0.0371 0.4004 36472TIP3 H165990 1.206 5.421 9.890 -0.0591 0.3080 -1.5309 36472TIP3 H265991 1.343 5.373 9.935 -1.3534 -0.9872 1.2301 36473TIP3 OH265992 9.919 8.519 10.650 -0.3501 -0.3172 -0.2628 36473TIP3 H165993 9.991 8.532 10.589 -0.3486 0.4325 -0.1203 36473TIP3 H265994 9.960 8.488 10.731 0.1537 2.2731 0.5861 36474TIP3 OH265995 3.859 7.720 3.613 -0.0329 0.2107 0.3221 36474TIP3 H165996 3.922 7.770 3.561 -0.8567 1.3784 0.4047 36474TIP3 H265997 3.837 7.644 3.559 -1.1504 1.5779 -1.2477 36475TIP3 OH265998 7.000 8.166 0.232 -0.0534 -0.2243 -0.2885 36475TIP3 H165999 6.906 8.150 0.240 0.0677 -0.5505 0.5314 36475TIP3 H266000 7.030 8.182 0.321 0.3628 1.6824 -0.7044 36476TIP3 OH266001 9.655 6.377 3.724 0.0419 0.1621 0.4864 36476TIP3 H166002 9.599 6.375 3.646 -1.4581 1.4118 1.4856 36476TIP3 H266003 9.670 6.470 3.741 2.9759 -0.0964 -0.0594 36477TIP3 OH266004 6.273 0.504 7.712 -0.1437 0.0533 0.2391 36477TIP3 H166005 6.196 0.476 7.761 -0.2667 -0.2269 -0.1139 36477TIP3 H266006 6.342 0.443 7.738 -0.4501 -0.6843 -0.6445 36478TIP3 OH266007 3.347 5.982 2.072 0.8796 0.0719 0.1953 36478TIP3 H166008 3.418 5.932 2.031 0.3683 -0.6703 0.1826 36478TIP3 H266009 3.373 6.073 2.064 2.2027 -0.2268 0.8771 36479TIP3 OH266010 2.811 8.346 4.036 -0.6580 -0.2349 0.1661 36479TIP3 H166011 2.748 8.382 4.098 0.0317 -1.5079 1.6854 36479TIP3 H266012 2.758 8.294 3.976 -1.4083 1.5007 -0.7385 36480TIP3 OH266013 2.780 11.045 4.944 -0.2835 0.2108 -0.2925 36480TIP3 H166014 2.791 10.999 4.861 2.5944 -0.5695 0.4099 36480TIP3 H266015 2.751 10.978 5.006 -2.2830 0.7620 -0.5532 36481TIP3 OH266016 2.363 6.766 9.864 -0.2858 0.0888 -0.7260 36481TIP3 H166017 2.428 6.835 9.851 1.5843 -0.6802 3.1435 36481TIP3 H266018 2.406 6.686 9.836 -0.1134 -0.2249 0.3879 36482TIP3 OH266019 5.284 11.506 4.855 -0.4135 -0.4344 0.4134 36482TIP3 H166020 5.193 11.535 4.856 -0.9362 -1.9871 0.9430 36482TIP3 H266021 5.335 11.585 4.877 -1.3677 1.1163 -2.4925 36483TIP3 OH266022 2.843 2.001 0.330 -0.0029 0.0475 -0.3141 36483TIP3 H166023 2.881 1.947 0.261 0.2913 -2.6157 1.7633 36483TIP3 H266024 2.762 1.956 0.353 -0.1539 0.9279 0.9759 36484TIP3 OH266025 11.413 7.349 9.584 -0.0622 -0.1629 -0.3842 36484TIP3 H166026 11.423 7.293 9.661 0.5385 -0.3374 -0.5851 36484TIP3 H266027 11.318 7.351 9.568 -0.0521 -1.5007 -0.6544 36485TIP3 OH266028 5.563 0.648 0.865 -0.3063 -0.2244 0.2411 36485TIP3 H166029 5.531 0.690 0.946 -1.9071 1.5004 -1.1993 36485TIP3 H266030 5.499 0.578 0.848 -0.7691 0.3023 -0.2322 36486TIP3 OH266031 8.352 5.183 1.592 0.1263 0.0056 0.5887 36486TIP3 H166032 8.289 5.122 1.553 1.0343 -0.7531 0.2690 36486TIP3 H266033 8.435 5.135 1.592 0.3144 0.2233 2.8535 36487TIP3 OH266034 3.770 2.506 2.956 -0.4810 -0.1027 0.3996 36487TIP3 H166035 3.742 2.555 3.034 0.1156 1.3330 -0.2517 36487TIP3 H266036 3.688 2.476 2.916 -1.0108 1.7169 -0.0039 36488TIP3 OH266037 2.998 8.562 3.573 -0.4314 0.0611 -0.1533 36488TIP3 H166038 3.031 8.592 3.658 0.4072 -0.0403 -0.4292 36488TIP3 H266039 2.940 8.631 3.544 -1.3100 -0.2395 0.8337 36489TIP3 OH266040 8.657 1.772 10.890 -0.0909 0.4842 -0.2213 36489TIP3 H166041 8.618 1.855 10.864 0.3349 0.6870 -0.1983 36489TIP3 H266042 8.742 1.795 10.928 0.7805 -0.0993 -1.7634 36490TIP3 OH266043 7.149 6.988 7.676 -0.5344 -0.3972 -0.1513 36490TIP3 H166044 7.081 7.004 7.741 1.0199 0.6506 1.2883 36490TIP3 H266045 7.140 6.896 7.653 0.0575 -1.3635 3.0307 36491TIP3 OH266046 1.925 5.547 11.396 -0.5562 0.1500 -0.2288 36491TIP3 H166047 1.830 5.546 11.395 -0.5888 -1.7223 -0.3442 36491TIP3 H266048 1.949 5.462 11.434 1.0429 0.0825 -1.2756 36492TIP3 OH266049 8.032 11.237 0.272 -0.4198 -0.1487 0.4296 36492TIP3 H166050 8.077 11.230 0.188 3.4537 2.9105 1.9156 36492TIP3 H266051 7.940 11.249 0.249 0.4552 0.6244 -3.3901 36493TIP3 OH266052 9.320 10.944 9.824 -0.3350 0.5086 0.3130 36493TIP3 H166053 9.407 10.980 9.839 0.1264 -0.2612 -0.4461 36493TIP3 H266054 9.261 11.020 9.829 0.2704 0.9291 1.5639 36494TIP3 OH266055 5.773 5.671 11.666 -0.6403 -0.2356 -0.6341 36494TIP3 H166056 5.826 5.592 11.655 -0.1098 -0.2499 1.4771 36494TIP3 H266057 5.683 5.642 11.653 -0.3175 -0.7227 -1.9013 36495TIP3 OH266058 2.151 2.764 0.312 0.0183 -0.5350 0.2978 36495TIP3 H166059 2.095 2.688 0.296 2.3837 -2.0337 -1.5992 36495TIP3 H266060 2.166 2.802 0.225 -0.6047 1.7933 1.1375 36496TIP3 OH266061 10.629 9.551 12.720 -0.2166 -0.4140 0.0373 36496TIP3 H166062 10.557 9.600 12.758 1.3008 0.8847 1.3897 36496TIP3 H266063 10.678 9.517 12.796 1.3691 -0.0623 -0.7772 36497TIP3 OH266064 2.747 8.684 12.912 -0.3606 -0.5655 -0.7021 36497TIP3 H166065 2.706 8.608 12.953 0.7018 -0.9262 -0.2477 36497TIP3 H266066 2.836 8.684 12.948 -1.2270 2.8466 1.9378 36498TIP3 OH266067 9.591 11.514 11.647 0.1089 0.3202 0.1528 36498TIP3 H166068 9.645 11.581 11.604 0.7569 -0.2088 0.1298 36498TIP3 H266069 9.634 11.500 11.731 -0.0622 -0.0209 0.1820 36499TIP3 OH266070 2.354 2.646 3.545 0.0640 0.7247 0.1071 36499TIP3 H166071 2.395 2.640 3.459 1.2607 2.3475 0.5048 36499TIP3 H266072 2.304 2.728 3.542 0.7641 1.2196 1.1769 36500TIP3 OH266073 3.331 7.368 10.014 0.5648 -0.1995 -0.1298 36500TIP3 H166074 3.380 7.289 10.034 0.7014 -0.4662 -1.4473 36500TIP3 H266075 3.244 7.338 9.991 1.2482 -0.2464 -2.9865 36501TIP3 OH266076 6.817 4.784 9.942 0.0899 0.0614 -0.1129 36501TIP3 H166077 6.845 4.852 9.881 1.7859 0.2353 0.7823 36501TIP3 H266078 6.741 4.821 9.987 -0.1337 0.6038 -0.9159 36502TIP3 OH266079 2.764 11.293 4.826 0.2209 -0.2457 0.1229 36502TIP3 H166080 2.794 11.222 4.883 0.3056 -1.3479 -1.2509 36502TIP3 H266081 2.813 11.370 4.855 2.5934 -1.4601 -0.4972 36503TIP3 OH266082 2.939 2.762 10.862 -0.4140 0.0179 -0.0943 36503TIP3 H166083 2.935 2.857 10.874 -2.1422 0.3860 -2.6716 36503TIP3 H266084 3.005 2.750 10.793 -0.9264 -0.5450 -0.4945 36504TIP3 OH266085 9.775 3.988 1.622 0.4596 -0.1656 0.0767 36504TIP3 H166086 9.860 4.019 1.654 -0.2371 0.9114 0.9426 36504TIP3 H266087 9.754 4.045 1.549 0.7958 -0.8936 -0.6041 36505TIP3 OH266088 2.141 5.563 8.736 0.3046 0.3663 -0.1057 36505TIP3 H166089 2.229 5.529 8.719 0.9928 1.5042 0.9975 36505TIP3 H266090 2.086 5.525 8.667 1.2239 -2.0422 0.3936 36506TIP3 OH266091 1.439 9.979 9.876 0.0783 0.0205 0.0447 36506TIP3 H166092 1.351 9.995 9.912 0.0542 0.2025 -0.0920 36506TIP3 H266093 1.487 10.060 9.895 -0.5431 0.9880 -2.1787 36507TIP3 OH266094 10.310 6.630 0.180 -0.5327 0.1707 -0.6818 36507TIP3 H166095 10.335 6.628 0.272 -1.1134 1.4095 -0.4692 36507TIP3 H266096 10.368 6.567 0.138 1.3897 1.2858 0.1542 36508TIP3 OH266097 5.065 9.163 9.769 -0.9521 -0.2520 0.3017 36508TIP3 H166098 4.975 9.195 9.780 -0.8392 0.1952 -0.0510 36508TIP3 H266099 5.118 9.227 9.816 -0.7178 0.1071 -0.4570 36509TIP3 OH266100 8.864 8.356 1.304 -0.3929 -0.3916 0.0305 36509TIP3 H166101 8.842 8.425 1.242 -0.2012 -0.4892 -0.1438 36509TIP3 H266102 8.958 8.365 1.319 -0.2333 -1.0565 -0.5274 36510TIP3 OH266103 1.499 8.758 11.550 0.5441 -0.2269 -0.2876 36510TIP3 H166104 1.485 8.818 11.476 -2.1367 2.3254 2.0162 36510TIP3 H266105 1.445 8.682 11.529 0.4649 0.1021 -1.3540 36511TIP3 OH266106 9.162 4.131 4.771 0.1141 -0.6899 0.1389 36511TIP3 H166107 9.085 4.085 4.737 0.3040 -1.3234 0.5457 36511TIP3 H266108 9.224 4.131 4.698 -0.0870 -0.5922 -0.0364 36512TIP3 OH266109 11.412 7.836 0.081 -0.3101 0.1071 -0.0458 36512TIP3 H166110 11.479 7.892 0.041 0.1755 -0.6915 -0.3826 36512TIP3 H266111 11.330 7.883 0.066 0.2222 1.3754 0.8696 36513TIP3 OH266112 3.816 11.547 9.766 0.2032 -0.3940 0.3029 36513TIP3 H166113 3.747 11.501 9.813 -1.9383 1.3322 -0.9827 36513TIP3 H266114 3.834 11.624 9.820 2.2757 -1.5313 1.3746 36514TIP3 OH266115 3.031 1.691 11.005 -0.4713 0.0735 0.0154 36514TIP3 H166116 2.996 1.696 10.917 -0.4451 0.7558 0.0428 36514TIP3 H266117 3.099 1.624 11.000 -0.7032 -0.1321 -0.3985 36515TIP3 OH266118 4.864 9.394 8.417 -0.2414 -0.2049 -0.4864 36515TIP3 H166119 4.815 9.435 8.489 1.2582 2.6184 -0.9325 36515TIP3 H266120 4.951 9.376 8.454 0.1983 0.2700 -1.2454 36516TIP3 OH266121 1.031 9.675 11.966 -0.0027 -0.2518 0.3308 36516TIP3 H166122 1.069 9.597 12.006 0.9482 0.0262 0.0042 36516TIP3 H266123 0.969 9.642 11.902 -0.6672 -0.7147 1.1881 36517TIP3 OH266124 8.547 2.542 11.477 -0.4688 -0.6928 0.0770 36517TIP3 H166125 8.461 2.532 11.518 -0.2001 -0.3731 0.7450 36517TIP3 H266126 8.603 2.480 11.524 -0.3159 -0.8396 -0.2987 36518TIP3 OH266127 7.314 10.696 3.137 0.5814 -0.1571 -0.2136 36518TIP3 H166128 7.389 10.706 3.195 0.1154 -0.2599 0.4138 36518TIP3 H266129 7.241 10.677 3.195 -0.3009 1.7100 -0.6369 36519TIP3 OH266130 10.437 0.141 1.996 -0.6665 -0.3980 -0.0709 36519TIP3 H166131 10.470 0.133 2.085 1.5962 0.3056 -0.7632 36519TIP3 H266132 10.385 0.221 1.996 0.5106 0.3879 0.3237 36520TIP3 OH266133 2.457 7.498 3.041 0.0475 0.4590 0.2174 36520TIP3 H166134 2.371 7.524 3.011 -0.1133 -0.1860 0.1085 36520TIP3 H266135 2.440 7.447 3.120 0.2362 -0.7523 -0.5071 36521TIP3 OH266136 11.279 8.784 1.221 -0.4449 0.3123 -0.1091 36521TIP3 H166137 11.367 8.811 1.196 -0.3521 -0.5921 -0.8091 36521TIP3 H266138 11.254 8.843 1.292 0.8677 0.3504 0.3340 36522TIP3 OH266139 11.761 7.078 0.489 -0.3240 -0.1457 0.3748 36522TIP3 H166140 11.771 7.051 0.398 0.7425 2.3641 -0.3394 36522TIP3 H266141 11.828 7.029 0.536 -1.1453 -1.7624 -0.0669 36523TIP3 OH266142 11.396 10.935 12.842 -0.4042 -0.2128 0.4058 36523TIP3 H166143 11.373 11.003 12.778 0.5474 1.0734 1.3640 36523TIP3 H266144 11.441 10.868 12.791 -0.2453 0.4732 -0.3828 36524TIP3 OH266145 2.073 9.383 11.049 0.3176 -0.2616 -1.2538 36524TIP3 H166146 2.128 9.462 11.045 -0.6357 0.3949 -1.9901 36524TIP3 H266147 2.000 9.407 11.106 0.7739 -1.1244 -0.2840 36525TIP3 OH266148 4.578 6.567 0.397 -0.2952 0.1106 0.9546 36525TIP3 H166149 4.566 6.496 0.460 1.9337 -0.7504 0.5071 36525TIP3 H266150 4.506 6.557 0.335 0.1740 -2.0066 0.6972 36526TIP3 OH266151 9.950 5.569 3.143 -1.1416 0.0029 -0.0729 36526TIP3 H166152 9.920 5.521 3.066 -0.0816 -0.5932 -0.1429 36526TIP3 H266153 10.037 5.533 3.161 -1.5100 -0.1492 1.6385 36527TIP3 OH266154 7.393 9.016 12.229 0.4116 -0.1021 0.3473 36527TIP3 H166155 7.302 9.021 12.198 0.6792 -0.7284 -0.5588 36527TIP3 H266156 7.388 8.959 12.306 -0.2357 1.3586 1.4423 36528TIP3 OH266157 11.651 6.604 1.132 -0.3258 -0.3087 0.3461 36528TIP3 H166158 11.639 6.625 1.040 0.8052 -0.1649 0.2180 36528TIP3 H266159 11.734 6.557 1.136 0.6401 1.3639 1.5014 36529TIP3 OH266160 5.753 7.932 2.428 -0.2320 -0.4473 -0.1953 36529TIP3 H166161 5.832 7.948 2.480 -0.9331 0.3194 0.6873 36529TIP3 H266162 5.699 7.876 2.483 -0.3495 -0.8809 -0.7487 36530TIP3 OH266163 2.541 10.105 9.121 0.1566 0.2409 0.1559 36530TIP3 H166164 2.457 10.145 9.099 0.1528 -0.3218 -0.9443 36530TIP3 H266165 2.584 10.168 9.178 -0.4334 1.1623 -0.4038 36531TIP3 OH266166 6.305 0.318 8.857 0.4859 -0.3555 0.2534 36531TIP3 H166167 6.302 0.414 8.854 -1.8151 -0.3920 -0.3096 36531TIP3 H266168 6.244 0.294 8.927 0.5726 -1.4234 -0.0184 36532TIP3 OH266169 10.499 9.194 12.142 -0.1597 -0.2021 0.3961 36532TIP3 H166170 10.530 9.206 12.052 -0.0232 -0.7572 0.3619 36532TIP3 H266171 10.482 9.100 12.148 1.1176 -0.3970 1.3513 36533TIP3 OH266172 9.983 1.623 2.670 0.1701 -0.0331 0.0448 36533TIP3 H166173 9.992 1.583 2.583 1.2639 -2.8604 1.3118 36533TIP3 H266174 9.935 1.557 2.721 1.5049 0.5409 2.1533 36534TIP3 OH266175 6.326 3.734 11.608 0.5386 0.2837 -0.4533 36534TIP3 H166176 6.276 3.655 11.588 2.1880 -1.0534 0.4461 36534TIP3 H266177 6.368 3.758 11.525 -1.6648 1.5534 -1.2719 36535TIP3 OH266178 7.769 4.564 11.969 0.0200 -0.4178 -0.1935 36535TIP3 H166179 7.799 4.486 12.017 0.5354 -0.6687 -0.9119 36535TIP3 H266180 7.849 4.613 11.951 -0.4884 1.7686 2.6915 36536TIP3 OH266181 6.362 11.350 2.876 0.3848 0.0148 -0.6948 36536TIP3 H166182 6.358 11.257 2.855 -0.5350 -0.1472 0.1296 36536TIP3 H266183 6.274 11.371 2.906 0.3628 1.3382 -1.6099 36537TIP3 OH266184 7.543 7.847 11.453 0.0706 0.2885 -0.7739 36537TIP3 H166185 7.470 7.879 11.400 0.4287 1.3547 -0.6490 36537TIP3 H266186 7.554 7.756 11.425 0.1232 0.7575 -2.3860 36538TIP3 OH266187 3.683 6.920 11.364 0.4878 -0.3158 0.1956 36538TIP3 H166188 3.601 6.871 11.365 0.2836 -0.1948 -2.4419 36538TIP3 H266189 3.748 6.860 11.400 -0.1568 -1.7341 -0.9114 36539TIP3 OH266190 0.209 3.650 1.750 -0.1202 -0.5261 0.5089 36539TIP3 H166191 0.203 3.658 1.655 2.0974 -1.3858 0.2282 36539TIP3 H266192 0.251 3.731 1.779 -0.8832 -0.2220 0.7821 36540TIP3 OH266193 1.314 0.461 9.494 -0.0108 0.1904 0.5962 36540TIP3 H166194 1.252 0.388 9.496 1.9237 -1.6049 3.7961 36540TIP3 H266195 1.379 0.436 9.428 -1.2072 0.8647 -0.9117 36541TIP3 OH266196 10.885 8.483 11.750 0.0822 -0.3559 0.2141 36541TIP3 H166197 10.909 8.500 11.841 -2.2794 1.4462 0.5880 36541TIP3 H266198 10.962 8.510 11.700 2.0869 -2.9262 1.6335 36542TIP3 OH266199 7.890 7.708 4.051 0.3923 0.0135 0.1876 36542TIP3 H166200 7.870 7.788 4.003 -1.3344 -0.2110 0.4785 36542TIP3 H266201 7.859 7.637 3.995 -0.7833 -0.2920 1.1648 36543TIP3 OH266202 3.305 10.105 3.505 -0.1035 -0.1527 0.2475 36543TIP3 H166203 3.248 10.048 3.452 -1.0611 1.6540 -0.7568 36543TIP3 H266204 3.276 10.090 3.595 -0.8490 -0.7083 -0.0707 36544TIP3 OH266205 11.463 0.230 4.472 -0.4684 0.5218 0.3140 36544TIP3 H166206 11.556 0.209 4.460 -0.4409 0.1468 1.0986 36544TIP3 H266207 11.447 0.212 4.564 -1.6267 -0.5836 -0.0878 36545TIP3 OH266208 6.114 3.973 10.097 -0.1057 -0.0308 -0.0651 36545TIP3 H166209 6.028 3.933 10.108 -0.1028 -0.4206 -1.2707 36545TIP3 H266210 6.176 3.900 10.102 0.1304 0.2004 0.4417 36546TIP3 OH266211 5.981 0.200 11.366 -0.1898 0.0958 -0.9571 36546TIP3 H166212 5.992 0.234 11.455 -2.6819 0.4050 -0.6954 36546TIP3 H266213 5.989 0.105 11.375 -1.3832 0.0510 -0.2040 36547TIP3 OH266214 9.522 3.455 9.051 0.3102 0.2041 0.4296 36547TIP3 H166215 9.551 3.389 9.114 -1.1931 0.7939 1.7929 36547TIP3 H266216 9.430 3.435 9.036 0.7841 -0.3836 -2.2237 36548TIP3 OH266217 7.265 5.324 1.410 0.3098 0.3290 -0.2886 36548TIP3 H166218 7.272 5.395 1.346 -0.0853 0.0654 -0.6260 36548TIP3 H266219 7.174 5.325 1.439 0.5739 0.7064 0.5818 36549TIP3 OH266220 5.956 4.891 8.299 0.1066 0.0731 0.0896 36549TIP3 H166221 6.021 4.957 8.274 -1.4108 1.6460 0.0950 36549TIP3 H266222 5.875 4.921 8.259 -1.0321 -0.8109 1.6273 36550TIP3 OH266223 1.000 6.698 3.893 0.1785 0.0125 -0.2377 36550TIP3 H166224 0.986 6.607 3.916 -1.8948 1.0836 3.7324 36550TIP3 H266225 1.080 6.723 3.940 -0.5490 0.7436 0.6467 36551TIP3 OH266226 9.063 8.613 2.671 -0.5241 0.1771 0.3354 36551TIP3 H166227 8.979 8.612 2.624 0.0898 -2.1107 -0.8656 36551TIP3 H266228 9.124 8.654 2.610 -0.1648 -0.9498 -0.1023 36552TIP3 OH266229 11.342 5.514 0.775 -0.3322 0.1800 0.0712 36552TIP3 H166230 11.388 5.579 0.829 1.0030 -1.2964 0.7760 36552TIP3 H266231 11.402 5.498 0.702 -0.7910 -0.0534 -0.2525 36553TIP3 OH266232 4.661 2.808 0.741 0.2201 0.2942 -0.2598 36553TIP3 H166233 4.669 2.885 0.685 -1.9430 0.5557 -0.2995 36553TIP3 H266234 4.719 2.825 0.815 0.1960 1.7096 -0.5448 36554TIP3 OH266235 4.876 11.257 9.269 0.4605 0.2855 -0.2236 36554TIP3 H166236 4.902 11.337 9.315 0.5572 -0.1143 0.4368 36554TIP3 H266237 4.947 11.195 9.288 0.6140 0.1828 -1.1092 36555TIP3 OH266238 1.359 11.202 9.472 -0.5349 -0.2427 -0.2890 36555TIP3 H166239 1.396 11.123 9.512 1.7666 0.1163 -1.5324 36555TIP3 H266240 1.381 11.273 9.532 0.4353 -0.0982 -0.7974 36556TIP3 OH266241 10.115 3.245 10.430 0.0861 -0.1103 -0.3662 36556TIP3 H166242 10.053 3.293 10.375 0.1286 -0.8398 -1.0727 36556TIP3 H266243 10.064 3.216 10.506 -0.3092 -0.2527 -0.6872 36557TIP3 OH266244 6.083 6.357 1.456 -0.3580 -0.0303 0.9032 36557TIP3 H166245 5.998 6.339 1.417 0.2015 1.3009 -1.0716 36557TIP3 H266246 6.146 6.324 1.393 0.5904 1.7240 0.8760 36558TIP3 OH266247 9.282 0.253 9.072 -0.0488 0.1072 0.4331 36558TIP3 H166248 9.229 0.323 9.034 2.8978 1.4256 -1.5869 36558TIP3 H266249 9.255 0.251 9.164 -2.3759 1.7556 -0.1077 36559TIP3 OH266250 0.198 2.328 0.787 0.2517 -0.1072 0.5071 36559TIP3 H166251 0.179 2.271 0.713 0.3329 0.4469 0.0501 36559TIP3 H266252 0.114 2.338 0.832 -0.6267 2.2206 -1.4230 36560TIP3 OH266253 10.360 5.533 11.416 0.1785 0.0239 0.0752 36560TIP3 H166254 10.347 5.617 11.371 0.5657 1.4280 2.4331 36560TIP3 H266255 10.308 5.540 11.496 0.9638 -1.5974 0.7673 36561TIP3 OH266256 1.026 7.360 5.283 0.1702 0.2482 -0.4818 36561TIP3 H166257 1.082 7.282 5.291 -0.7084 -0.3308 0.3348 36561TIP3 H266258 0.976 7.361 5.365 -0.4284 1.2091 -0.8464 36562TIP3 OH266259 0.119 3.203 0.906 -0.0539 0.3177 0.0081 36562TIP3 H166260 0.174 3.268 0.862 -1.8187 -0.5608 -3.9419 36562TIP3 H266261 0.035 3.210 0.862 -0.5275 -4.1275 -0.1840 36563TIP3 OH266262 3.652 0.340 10.045 -0.7731 -0.9009 0.0059 36563TIP3 H166263 3.694 0.343 9.959 0.5402 -0.4216 0.6249 36563TIP3 H266264 3.721 0.367 10.105 -1.8464 -0.6254 1.1476 36564TIP3 OH266265 3.802 7.525 1.672 0.2066 0.0290 0.0951 36564TIP3 H166266 3.716 7.502 1.637 -0.5873 1.2520 1.1456 36564TIP3 H266267 3.812 7.618 1.652 0.2972 0.4433 1.8880 36565TIP3 OH266268 1.788 6.146 3.606 -0.4074 -0.4374 0.0455 36565TIP3 H166269 1.716 6.186 3.655 -1.0665 -0.6155 -0.7600 36565TIP3 H266270 1.811 6.211 3.539 0.3546 -0.2752 0.4534 36566TIP3 OH266271 11.620 2.293 9.422 0.5801 0.1231 -0.3594 36566TIP3 H166272 11.566 2.248 9.357 -1.2687 3.1582 -1.0915 36566TIP3 H266273 11.561 2.312 9.494 1.9659 -0.8136 1.0990 36567TIP3 OH266274 6.109 4.957 11.393 -0.3985 -0.6537 -0.2200 36567TIP3 H166275 6.082 4.881 11.445 0.4813 -0.0586 1.1809 36567TIP3 H266276 6.203 4.946 11.381 -0.4178 -0.2458 -0.8031 36568TIP3 OH266277 10.264 8.293 3.574 0.4097 -0.5497 0.4787 36568TIP3 H166278 10.195 8.358 3.586 0.7498 0.4898 -2.4202 36568TIP3 H266279 10.280 8.292 3.480 2.8560 -2.3434 0.8163 36569TIP3 OH266280 11.019 9.489 11.829 -0.5088 0.2276 0.4421 36569TIP3 H166281 11.059 9.556 11.774 -3.4071 1.5998 -0.1813 36569TIP3 H266282 11.007 9.531 11.914 0.5084 -0.6234 1.0398 36570TIP3 OH266283 0.396 3.272 1.823 -0.0463 -0.2546 -0.4508 36570TIP3 H166284 0.403 3.325 1.744 -1.5516 -0.0175 -0.4579 36570TIP3 H266285 0.357 3.189 1.793 -0.7547 -0.1116 0.0402 36571TIP3 OH266286 9.590 2.716 3.549 -0.1000 0.2516 -0.0111 36571TIP3 H166287 9.498 2.737 3.537 0.3841 2.0588 -0.7991 36571TIP3 H266288 9.598 2.625 3.520 -1.8792 -0.4542 1.4744 36572TIP3 OH266289 4.668 7.887 12.987 0.2031 0.0149 0.2693 36572TIP3 H166290 4.610 7.925 13.053 -1.6797 -0.8092 -0.8075 36572TIP3 H266291 4.648 7.793 12.989 0.7878 -0.1524 -0.8127 36573TIP3 OH266292 11.759 11.801 12.864 -0.0221 0.7348 0.0720 36573TIP3 H166293 11.681 11.760 12.902 0.9722 -1.9087 -0.5803 36573TIP3 H266294 11.817 11.817 12.939 0.1322 -0.3349 0.1872 36574TIP3 OH266295 2.485 2.477 10.580 0.3531 -0.5044 -0.0308 36574TIP3 H166296 2.514 2.478 10.489 -0.7931 -0.1707 -0.4119 36574TIP3 H266297 2.427 2.400 10.586 0.1935 -0.3574 0.3400 36575TIP3 OH266298 8.538 3.606 3.503 0.6825 -0.1402 0.6450 36575TIP3 H166299 8.617 3.605 3.449 -0.3113 -0.9693 -0.8715 36575TIP3 H266300 8.518 3.513 3.518 -0.7651 -0.0179 -0.2428 36576TIP3 OH266301 10.009 4.604 1.079 -0.5056 -0.8416 0.3054 36576TIP3 H166302 10.098 4.573 1.094 -0.5678 -0.7417 0.9095 36576TIP3 H266303 10.016 4.699 1.075 -0.8107 -0.7076 2.1113 36577TIP3 OH266304 3.732 6.605 12.040 0.0050 0.4429 0.0472 36577TIP3 H166305 3.740 6.643 12.127 1.9688 -1.3487 0.7515 36577TIP3 H266306 3.654 6.550 12.045 -0.1839 0.7472 0.5126 36578TIP3 OH266307 0.807 2.602 10.665 0.4012 -0.3020 -1.0848 36578TIP3 H166308 0.868 2.591 10.738 1.1243 1.1658 -1.4243 36578TIP3 H266309 0.776 2.692 10.673 -1.1633 -0.7919 -1.3681 36579TIP3 OH266310 5.048 6.593 0.591 -0.1572 0.1115 0.0841 36579TIP3 H166311 4.956 6.605 0.569 -0.0991 -0.0727 -0.2613 36579TIP3 H266312 5.093 6.664 0.545 0.1257 -1.0691 -1.5315 36580TIP3 OH266313 9.808 8.169 2.544 0.3310 -0.0272 0.0840 36580TIP3 H166314 9.792 8.136 2.456 -2.0575 -0.5074 0.6279 36580TIP3 H266315 9.721 8.175 2.584 1.0209 3.0529 1.4164 36581TIP3 OH266316 7.645 1.597 10.762 -0.3031 -0.8112 -0.2920 36581TIP3 H166317 7.573 1.560 10.813 0.1570 0.5894 1.4864 36581TIP3 H266318 7.699 1.643 10.826 1.8281 -1.2359 -1.6828 36582TIP3 OH266319 5.710 6.485 9.054 0.2877 0.1979 0.3252 36582TIP3 H166320 5.648 6.554 9.030 0.6794 0.1382 -0.9261 36582TIP3 H266321 5.692 6.413 8.993 -0.1055 -0.8339 1.5938 36583TIP3 OH266322 11.353 6.801 4.741 -0.1076 -0.0811 0.0816 36583TIP3 H166323 11.413 6.876 4.746 1.1263 -1.0687 0.3757 36583TIP3 H266324 11.288 6.828 4.676 0.9612 0.8020 -0.6622 36584TIP3 OH266325 2.024 4.964 12.558 0.7204 -0.3137 0.0220 36584TIP3 H166326 2.061 5.002 12.478 1.0772 -0.6412 0.0312 36584TIP3 H266327 2.068 4.880 12.567 -0.6757 -1.1334 -0.4691 36585TIP3 OH266328 7.871 10.155 12.360 0.1869 0.0607 0.2577 36585TIP3 H166329 7.802 10.108 12.314 0.6873 -0.0521 -0.3850 36585TIP3 H266330 7.951 10.131 12.315 0.3195 2.7769 -1.1633 36586TIP3 OH266331 7.170 5.440 8.801 -0.2849 0.2742 0.5810 36586TIP3 H166332 7.194 5.449 8.709 0.5212 -1.2676 0.5984 36586TIP3 H266333 7.128 5.523 8.824 0.2619 0.9988 -0.9352 36587TIP3 OH266334 7.617 11.344 12.514 0.0006 -0.8608 -0.2115 36587TIP3 H166335 7.532 11.349 12.557 -0.4043 -1.8491 -0.8561 36587TIP3 H266336 7.605 11.279 12.445 2.2653 -4.0398 2.0859 36588TIP3 OH266337 1.462 4.928 3.051 0.0803 -0.9480 -0.2888 36588TIP3 H166338 1.540 4.890 3.011 1.1885 0.3408 0.5791 36588TIP3 H266339 1.493 5.008 3.093 -1.5875 -0.7608 0.6588 36589TIP3 OH266340 7.291 4.266 2.957 0.6809 -0.0756 0.5384 36589TIP3 H166341 7.318 4.180 2.925 0.4107 -0.1486 0.5074 36589TIP3 H266342 7.210 4.285 2.910 0.4750 -0.0236 0.9122 36590TIP3 OH266343 6.517 0.335 3.155 0.1942 -0.3043 -0.5378 36590TIP3 H166344 6.452 0.385 3.205 -0.2438 -1.3890 0.0080 36590TIP3 H266345 6.588 0.398 3.139 0.2934 0.1335 1.3544 36591TIP3 OH266346 3.770 5.978 10.511 -0.3219 0.4752 0.4783 36591TIP3 H166347 3.853 5.998 10.554 -0.0863 0.7055 -0.0758 36591TIP3 H266348 3.705 6.028 10.560 -0.1433 0.2426 0.9567 36592TIP3 OH266349 5.090 5.842 8.606 -0.3315 -0.2381 0.5798 36592TIP3 H166350 5.111 5.921 8.557 -1.0993 -1.8685 -2.6594 36592TIP3 H266351 5.005 5.860 8.646 -1.7889 -0.2326 -2.3132 36593TIP3 OH266352 0.347 0.001 12.751 -0.6214 -0.1651 0.4789 36593TIP3 H166353 0.270 0.027 12.700 1.0653 -0.3544 -2.4289 36593TIP3 H266354 0.318 0.002 12.842 -3.4144 1.8970 -0.3077 36594TIP3 OH266355 7.122 9.136 13.003 0.1749 -0.2908 -0.0914 36594TIP3 H166356 7.214 9.113 13.015 0.7672 1.6239 -0.5887 36594TIP3 H266357 7.124 9.227 12.974 -2.0117 0.7229 2.5805 36595TIP3 OH266358 4.049 5.999 1.268 0.4134 -0.3738 0.0421 36595TIP3 H166359 4.127 6.039 1.231 -0.4038 0.6790 -0.5830 36595TIP3 H266360 3.986 5.995 1.196 -0.5483 -0.0267 0.8257 36596TIP3 OH266361 9.731 5.367 11.347 0.1201 0.0453 -0.1634 36596TIP3 H166362 9.792 5.432 11.383 -2.3528 1.6618 1.4491 36596TIP3 H266363 9.721 5.303 11.417 -2.4125 1.5743 1.0050 36597TIP3 OH266364 11.232 2.071 2.681 0.1259 -0.2666 -0.4520 36597TIP3 H166365 11.285 2.123 2.742 0.0515 -0.3207 -0.3420 36597TIP3 H266366 11.226 1.985 2.722 0.1456 -0.3274 -0.5760 36598TIP3 OH266367 6.578 9.528 3.810 -0.1932 -0.3006 -0.3152 36598TIP3 H166368 6.601 9.470 3.738 0.2088 -1.2531 0.5483 36598TIP3 H266369 6.658 9.532 3.863 -0.5230 0.2705 0.1485 36599TIP3 OH266370 3.668 9.749 2.319 0.2961 0.0584 -0.2183 36599TIP3 H166371 3.676 9.756 2.224 -1.2935 -1.4269 -0.5025 36599TIP3 H266372 3.575 9.760 2.337 0.5825 0.4229 1.2047 36600TIP3 OH266373 1.219 8.006 9.261 0.8639 0.0517 0.5035 36600TIP3 H166374 1.314 8.013 9.252 0.7478 0.0476 -0.8587 36600TIP3 H266375 1.190 7.965 9.180 -0.3351 0.3393 0.7730 36601TIP3 OH266376 4.486 1.285 0.977 -0.1306 -0.0311 0.3580 36601TIP3 H166377 4.540 1.303 1.054 -0.3756 -0.6506 0.6804 36601TIP3 H266378 4.450 1.197 0.993 -0.2955 -0.1039 -0.3941 36602TIP3 OH266379 3.009 9.665 11.091 -0.3788 0.6538 0.4662 36602TIP3 H166380 2.936 9.615 11.054 -0.3115 -0.2904 1.5553 36602TIP3 H266381 2.966 9.728 11.150 -0.3467 0.5199 0.6317 36603TIP3 OH266382 11.481 6.297 8.958 -0.0522 0.1480 -0.0415 36603TIP3 H166383 11.489 6.292 9.054 0.4943 -2.3134 -0.1533 36603TIP3 H266384 11.566 6.329 8.929 1.0759 -2.3822 0.1830 36604TIP3 OH266385 10.657 10.167 4.115 -0.4040 0.2443 0.7186 36604TIP3 H166386 10.591 10.102 4.094 -0.1867 -0.1720 1.2919 36604TIP3 H266387 10.625 10.248 4.075 -0.8758 -0.1222 0.3450 36605TIP3 OH266388 7.959 1.810 10.724 -0.3269 -0.3352 -0.4129 36605TIP3 H166389 8.015 1.856 10.662 1.6933 -0.1174 1.4627 36605TIP3 H266390 7.966 1.718 10.698 1.6594 -0.4272 0.2773 36606TIP3 OH266391 2.751 4.815 1.847 0.0297 0.2711 0.1517 36606TIP3 H166392 2.711 4.729 1.858 -0.8078 0.7563 0.9883 36606TIP3 H266393 2.833 4.810 1.896 0.4718 -0.3528 -0.6186 36607TIP3 OH266394 4.691 7.408 2.944 -0.7377 0.0960 0.4560 36607TIP3 H166395 4.741 7.446 3.016 -1.3589 0.2934 0.7914 36607TIP3 H266396 4.738 7.434 2.865 -1.0877 1.4963 0.6834 36608TIP3 OH266397 8.062 9.398 11.277 0.1744 -0.1086 -0.6449 36608TIP3 H166398 8.047 9.369 11.187 -0.5720 -0.2263 -0.4861 36608TIP3 H266399 7.976 9.426 11.308 0.5698 0.6522 -0.2188 36609TIP3 OH266400 10.052 11.900 3.319 -0.1850 0.6509 -0.4539 36609TIP3 H166401 10.141 11.932 3.334 0.3666 -1.4643 1.1453 36609TIP3 H266402 10.061 11.834 3.250 -0.5234 0.4709 -0.3295 36610TIP3 OH266403 7.535 5.410 1.538 0.4369 0.2076 0.0266 36610TIP3 H166404 7.518 5.501 1.511 0.8356 0.8611 1.8527 36610TIP3 H266405 7.448 5.373 1.551 0.1807 -0.3783 -2.6962 36611TIP3 OH266406 4.414 4.688 2.553 -0.0323 -0.0808 -0.5757 36611TIP3 H166407 4.508 4.702 2.557 -0.2835 1.6787 -0.3264 36611TIP3 H266408 4.400 4.645 2.468 1.0247 -0.8464 -0.3826 36612TIP3 OH266409 11.869 10.559 4.027 0.1857 0.2381 0.4501 36612TIP3 H166410 11.840 10.623 3.962 -0.1831 1.5926 1.8839 36612TIP3 H266411 11.938 10.604 4.075 -0.6899 -0.0741 2.0622 36613TIP3 OH266412 1.536 3.042 12.348 0.5841 -0.6258 -0.7462 36613TIP3 H166413 1.453 3.088 12.358 0.3689 -0.9556 -0.9958 36613TIP3 H266414 1.536 3.013 12.257 1.6909 0.7713 -1.2393 36614TIP3 OH266415 2.616 11.375 10.511 -0.0137 -0.4234 -0.1561 36614TIP3 H166416 2.704 11.358 10.545 -0.4100 -2.7158 -0.0620 36614TIP3 H266417 2.558 11.333 10.575 -1.3080 2.0087 0.3849 36615TIP3 OH266418 6.160 10.472 9.874 0.4987 0.1567 0.0535 36615TIP3 H166419 6.100 10.490 9.801 2.4179 -0.7195 -1.8461 36615TIP3 H266420 6.132 10.386 9.907 0.1405 0.1787 -0.1794 36616TIP3 OH266421 10.631 2.503 2.426 -0.3399 0.3365 -0.2867 36616TIP3 H166422 10.661 2.594 2.436 0.3172 0.1966 -0.9374 36616TIP3 H266423 10.599 2.499 2.335 1.5296 -0.6112 -0.9406 36617TIP3 OH266424 8.778 2.373 10.022 0.3143 -0.1877 0.1274 36617TIP3 H166425 8.851 2.378 9.960 -0.8890 -1.3198 -1.4646 36617TIP3 H266426 8.788 2.451 10.077 1.7582 0.5575 -1.1226 36618TIP3 OH266427 10.310 6.536 1.292 0.2847 0.2605 -0.2422 36618TIP3 H166428 10.353 6.450 1.285 -0.1894 -0.0760 0.8356 36618TIP3 H266429 10.324 6.576 1.206 1.3010 -0.5202 -0.4661 36619TIP3 OH266430 1.071 5.937 0.367 0.2479 -0.0348 -0.0937 36619TIP3 H166431 1.040 6.028 0.366 -2.7457 -0.9662 -1.4424 36619TIP3 H266432 1.104 5.922 0.279 -1.8017 -0.9968 -0.7326 36620TIP3 OH266433 3.944 2.676 0.027 -0.1968 -0.3482 -0.7222 36620TIP3 H166434 3.877 2.744 0.030 0.2170 0.3844 -4.1575 36620TIP3 H266435 4.026 2.723 0.017 0.7204 -1.2982 1.6578 36621TIP3 OH266436 3.019 4.315 3.362 -0.3649 -0.0591 -0.0099 36621TIP3 H166437 2.950 4.253 3.338 -0.2447 0.2025 -1.0857 36621TIP3 H266438 3.044 4.355 3.279 -0.5088 1.5040 0.6842 36622TIP3 OH266439 8.005 1.803 9.866 0.3111 -0.2394 -0.3702 36622TIP3 H166440 7.996 1.743 9.940 0.8260 0.1172 -0.0155 36622TIP3 H266441 7.935 1.868 9.879 -0.6837 -1.1233 -1.1192 36623TIP3 OH266442 5.293 5.824 4.633 0.4541 0.4006 -0.0039 36623TIP3 H166443 5.212 5.867 4.606 0.0878 -1.5451 -2.3372 36623TIP3 H266444 5.274 5.789 4.720 -2.7116 -3.1621 -1.8276 36624TIP3 OH266445 3.602 7.694 9.358 -0.0072 0.0130 0.6161 36624TIP3 H166446 3.611 7.736 9.444 1.7773 -0.5921 0.7589 36624TIP3 H266447 3.560 7.610 9.377 -0.7033 0.3747 0.7257 36625TIP3 OH266448 1.053 5.784 2.019 -0.1277 0.6805 0.0366 36625TIP3 H166449 1.096 5.699 2.019 0.5837 1.0175 -0.9577 36625TIP3 H266450 1.022 5.795 1.929 -2.2948 0.4688 0.7009 36626TIP3 OH266451 5.258 10.997 4.057 -0.4246 -0.2636 -0.1506 36626TIP3 H166452 5.339 10.969 4.100 -0.4875 1.0348 0.9041 36626TIP3 H266453 5.278 10.994 3.964 0.6853 -0.4460 0.0826 36627TIP3 OH266454 1.415 0.320 0.698 0.2125 0.2487 0.1376 36627TIP3 H166455 1.370 0.309 0.782 0.1015 -0.7527 -0.0501 36627TIP3 H266456 1.505 0.342 0.722 -0.2967 2.1550 0.5148 36628TIP3 OH266457 0.061 10.330 1.311 0.3855 -0.4443 0.8057 36628TIP3 H166458 0.056 10.235 1.297 1.2399 -0.3618 -0.2421 36628TIP3 H266459 0.154 10.347 1.326 0.7180 0.5285 -1.7998 36629TIP3 OH266460 1.805 8.369 9.663 -0.0299 -0.2991 0.5156 36629TIP3 H166461 1.868 8.383 9.734 0.7059 -0.7333 -0.0386 36629TIP3 H266462 1.854 8.388 9.583 -0.6122 -0.6297 0.0725 36630TIP3 OH266463 6.756 11.824 9.408 0.2488 0.5330 -0.1173 36630TIP3 H166464 6.783 11.915 9.413 0.8320 0.3823 -0.4503 36630TIP3 H266465 6.828 11.775 9.449 -0.3778 0.2744 0.7001 36631TIP3 OH266466 1.619 9.114 0.888 0.5502 -0.2147 -0.2601 36631TIP3 H166467 1.599 9.038 0.833 -1.9371 0.4663 -0.4279 36631TIP3 H266468 1.617 9.189 0.828 0.4701 0.2527 0.3098 36632TIP3 OH266469 3.610 5.868 11.650 -0.0636 -0.8953 -0.4509 36632TIP3 H166470 3.646 5.828 11.571 2.0330 -0.7575 0.3685 36632TIP3 H266471 3.546 5.932 11.618 -0.8439 -2.3092 -1.9119 36633TIP3 OH266472 0.812 9.724 2.939 1.0217 0.1384 0.0576 36633TIP3 H166473 0.868 9.648 2.953 -0.7020 -1.3082 -0.5411 36633TIP3 H266474 0.761 9.702 2.860 -0.6193 1.2151 0.7557 36634TIP3 OH266475 2.892 8.526 12.155 -0.9880 -0.4140 -0.0393 36634TIP3 H166476 2.941 8.446 12.175 -1.3068 -0.4139 0.7730 36634TIP3 H266477 2.801 8.504 12.177 -1.0615 0.2041 0.2798 36635TIP3 OH266478 5.227 1.516 1.826 -0.0445 -0.2716 0.7713 36635TIP3 H166479 5.316 1.524 1.791 0.1700 0.0098 1.3676 36635TIP3 H266480 5.200 1.427 1.804 0.3127 -0.2981 0.4258 36636TIP3 OH266481 6.320 1.806 3.914 0.2060 0.1671 -0.9779 36636TIP3 H166482 6.394 1.801 3.854 -0.0684 1.2713 -1.4416 36636TIP3 H266483 6.304 1.900 3.924 -0.4166 -0.0292 0.0088 36637TIP3 OH266484 1.093 6.563 1.879 0.5655 0.0173 0.1757 36637TIP3 H166485 1.186 6.578 1.895 0.8108 -1.3779 0.2300 36637TIP3 H266486 1.073 6.483 1.929 -0.0986 -0.9892 -1.6045 36638TIP3 OH266487 2.989 10.543 0.479 0.0039 0.0246 -0.5893 36638TIP3 H166488 2.975 10.638 0.489 2.9520 0.7008 -1.7610 36638TIP3 H266489 2.998 10.511 0.569 -0.6213 0.9024 -0.1891 36639TIP3 OH266490 9.475 11.605 9.152 0.0400 0.0713 -0.0158 36639TIP3 H166491 9.533 11.671 9.190 -1.1556 -0.0681 2.2316 36639TIP3 H266492 9.512 11.521 9.181 0.4575 -0.1866 -1.2334 36640TIP3 OH266493 6.132 7.214 2.132 -0.3588 -0.2457 0.5651 36640TIP3 H166494 6.040 7.236 2.145 -0.6024 -1.6611 1.4569 36640TIP3 H266495 6.131 7.135 2.077 0.3723 0.3676 -0.3607 36641TIP3 OH266496 0.222 11.288 12.995 -0.1648 0.3054 -0.1687 36641TIP3 H166497 0.253 11.258 12.910 0.9855 2.2700 -0.4980 36641TIP3 H266498 0.181 11.372 12.978 -0.3028 0.5250 1.1591 36642TIP3 OH266499 8.910 10.415 11.156 0.1469 0.0048 -0.2746 36642TIP3 H166500 8.918 10.324 11.187 -2.0544 -0.1778 -0.0727 36642TIP3 H266501 8.999 10.439 11.131 1.0390 -1.7444 0.9355 36643TIP3 OH266502 11.779 6.849 10.333 -0.3410 -0.3976 0.1057 36643TIP3 H166503 11.757 6.808 10.249 -0.8271 -0.4821 0.2734 36643TIP3 H266504 11.866 6.887 10.319 -0.0018 -1.2451 -0.1363 36644TIP3 OH266505 1.746 8.928 12.865 -0.5042 0.0450 -0.3473 36644TIP3 H166506 1.704 8.859 12.814 -0.1210 1.3255 -2.5304 36644TIP3 H266507 1.830 8.891 12.892 0.1748 -0.0654 -2.3974 36645TIP3 OH266508 7.626 4.589 9.309 0.0249 0.2663 0.1385 36645TIP3 H166509 7.698 4.638 9.271 -0.2601 1.9129 1.6076 36645TIP3 H266510 7.668 4.520 9.360 0.7320 2.1779 2.3166 36646TIP3 OH266511 3.727 4.413 10.110 0.3845 0.1573 0.9652 36646TIP3 H166512 3.659 4.462 10.064 0.2555 -0.8513 0.0123 36646TIP3 H266513 3.764 4.356 10.042 2.9412 1.4279 1.1757 36647TIP3 OH266514 7.332 4.321 9.935 0.2354 0.0661 -0.3953 36647TIP3 H166515 7.252 4.375 9.935 0.8850 1.0859 0.8780 36647TIP3 H266516 7.401 4.382 9.909 1.3354 0.5214 3.0692 36648TIP3 OH266517 6.488 1.670 4.109 0.5444 0.0709 -0.5418 36648TIP3 H166518 6.396 1.696 4.107 0.2710 -0.8818 -0.8912 36648TIP3 H266519 6.536 1.753 4.103 -0.2664 0.6517 0.5434 36649TIP3 OH266520 7.067 8.815 9.661 -0.5067 0.0614 0.4779 36649TIP3 H166521 7.033 8.737 9.617 0.2808 0.6035 -1.1558 36649TIP3 H266522 7.158 8.822 9.631 -1.0646 2.6045 -0.9049 36650TIP3 OH266523 1.100 2.070 2.380 -0.2367 0.0451 0.3226 36650TIP3 H166524 1.024 2.035 2.333 0.0540 0.1773 -0.2599 36650TIP3 H266525 1.171 2.065 2.316 -0.0765 1.2211 0.3831 36651TIP3 OH266526 2.672 9.953 12.463 0.1043 0.2226 -0.3460 36651TIP3 H166527 2.677 9.964 12.368 0.5907 0.0458 -0.3459 36651TIP3 H266528 2.585 9.983 12.487 0.3197 1.1908 -0.7289 36652TIP3 OH266529 2.319 7.047 11.370 -0.6520 0.0044 0.4717 36652TIP3 H166530 2.344 7.137 11.351 -0.6150 -0.2449 -0.7078 36652TIP3 H266531 2.343 6.998 11.292 -1.9534 -0.7887 0.5375 36653TIP3 OH266532 2.467 11.771 0.209 0.0569 0.5762 -0.6020 36653TIP3 H166533 2.392 11.829 0.220 0.0413 0.2979 0.8987 36653TIP3 H266534 2.430 11.688 0.179 -0.3847 0.1338 1.0578 36654TIP3 OH266535 9.186 4.975 11.187 0.1296 -0.1983 0.6997 36654TIP3 H166536 9.212 4.887 11.212 0.3990 -0.4211 -0.3251 36654TIP3 H266537 9.136 4.963 11.106 2.8148 0.8213 -1.2480 36655TIP3 OH266538 6.133 1.971 9.540 0.1162 -0.2801 0.0675 36655TIP3 H166539 6.041 1.944 9.532 -0.2479 0.6584 0.7898 36655TIP3 H266540 6.129 2.055 9.587 1.2815 0.2369 -0.7031 36656TIP3 OH266541 8.074 1.771 11.610 0.2843 -0.7882 -0.7323 36656TIP3 H166542 8.020 1.834 11.658 1.7248 -0.9282 1.1925 36656TIP3 H266543 8.014 1.699 11.589 -0.4658 -0.6242 0.7005 36657TIP3 OH266544 7.126 11.094 1.962 -0.3622 -0.0689 -0.4338 36657TIP3 H166545 7.180 11.035 2.014 0.8851 0.1638 -1.4083 36657TIP3 H266546 7.156 11.081 1.872 -0.3826 1.6870 -0.7271 36658TIP3 OH266547 9.216 10.016 10.737 -0.5909 0.3828 0.4679 36658TIP3 H166548 9.142 9.967 10.772 0.1056 0.3055 1.9346 36658TIP3 H266549 9.292 9.959 10.755 -0.2616 -0.0819 -2.0510 36659TIP3 OH266550 6.293 10.550 8.576 -0.0157 -0.1624 0.0923 36659TIP3 H166551 6.294 10.640 8.544 -1.2179 -0.2945 -0.3631 36659TIP3 H266552 6.207 10.517 8.553 0.8866 -1.9097 -1.0479 36660TIP3 OH266553 8.226 6.813 1.776 0.0902 0.2574 -0.2776 36660TIP3 H166554 8.258 6.730 1.813 -1.7121 -0.1812 0.4140 36660TIP3 H266555 8.302 6.870 1.775 1.0099 -0.9002 0.7417 36661TIP3 OH266556 3.618 5.840 10.038 -0.2652 0.2205 0.5903 36661TIP3 H166557 3.575 5.814 10.120 0.8778 1.4730 1.6303 36661TIP3 H266558 3.560 5.906 10.001 0.2888 1.2729 1.5477 36662TIP3 OH266559 8.997 7.579 0.040 -0.0407 0.3483 0.4661 36662TIP3 H166560 8.943 7.658 0.047 -2.1018 -0.6950 -1.7496 36662TIP3 H266561 8.996 7.540 0.127 -0.0195 2.1055 1.2849 36663TIP3 OH266562 1.124 3.613 2.167 -0.1248 0.1042 0.1579 36663TIP3 H166563 1.105 3.702 2.138 -0.8533 0.5133 1.7734 36663TIP3 H266564 1.038 3.576 2.189 0.3402 -0.3293 1.3051 36664TIP3 OH266565 7.366 4.149 0.533 0.1387 0.5055 0.2514 36664TIP3 H166566 7.312 4.196 0.596 0.2933 0.6442 0.2827 36664TIP3 H266567 7.343 4.188 0.448 -0.8083 -0.3798 0.0964 36665TIP3 OH266568 9.403 10.690 9.618 -0.5332 -0.0027 0.4899 36665TIP3 H166569 9.419 10.770 9.569 -0.1863 0.4718 1.3578 36665TIP3 H266570 9.489 10.662 9.648 -0.6739 -0.5916 0.3704 36666TIP3 OH266571 10.139 11.795 3.566 0.3204 -0.2458 0.1481 36666TIP3 H166572 10.121 11.854 3.492 -1.2192 -1.7707 -0.7570 36666TIP3 H266573 10.156 11.710 3.525 2.5900 -0.4999 1.4256 36667TIP3 OH266574 0.024 7.665 10.677 0.4447 0.4296 0.6881 36667TIP3 H166575 0.027 7.570 10.669 -1.0301 0.4678 -1.1378 36667TIP3 H266576 -0.023 7.694 10.598 1.3529 2.7123 0.9065 36668TIP3 OH266577 5.320 4.722 1.512 0.0846 0.0681 -0.1727 36668TIP3 H166578 5.247 4.672 1.550 0.1867 1.2907 1.7584 36668TIP3 H266579 5.386 4.725 1.581 1.3162 0.3599 -1.3180 36669TIP3 OH266580 5.603 0.482 4.247 0.2594 -0.7664 -0.0729 36669TIP3 H166581 5.636 0.453 4.162 1.0021 -1.0815 0.3144 36669TIP3 H266582 5.623 0.575 4.250 -0.6592 -0.5396 -0.6452 36670TIP3 OH266583 1.693 7.054 4.453 0.0480 0.2022 -0.4026 36670TIP3 H166584 1.649 7.014 4.528 0.1000 -2.0834 -1.4946 36670TIP3 H266585 1.633 7.040 4.380 1.6847 -1.2275 -1.5431 36671TIP3 OH266586 11.168 10.883 13.008 0.2627 -0.1019 -0.0660 36671TIP3 H166587 11.172 10.790 12.987 1.9269 -0.0700 -0.0497 36671TIP3 H266588 11.249 10.919 12.972 1.6300 0.5664 3.3110 36672TIP3 OH266589 9.922 9.874 0.817 0.4332 0.4768 -0.2255 36672TIP3 H166590 9.884 9.903 0.900 -0.0647 0.1621 -0.3375 36672TIP3 H266591 9.846 9.850 0.763 0.8101 -1.4961 0.0276 36673TIP3 OH266592 1.761 10.486 0.996 0.8423 0.2160 -1.0265 36673TIP3 H166593 1.691 10.550 0.981 0.9586 0.3070 -1.1748 36673TIP3 H266594 1.718 10.415 1.044 0.9007 0.8015 -0.0788 36674TIP3 OH266595 2.260 8.046 9.286 -0.0249 -0.3117 -0.1313 36674TIP3 H166596 2.232 8.131 9.252 -1.2534 -0.4589 0.4603 36674TIP3 H266597 2.253 7.986 9.212 -0.6281 -0.2075 -0.1561 36675TIP3 OH266598 8.715 2.898 8.824 -0.5352 -0.2255 0.2772 36675TIP3 H166599 8.707 2.813 8.867 -0.7841 -0.3455 -0.0004 36675TIP3 H266600 8.713 2.877 8.730 0.7257 -0.0382 0.1908 36676TIP3 OH266601 11.826 2.435 1.236 -0.1856 -0.2207 -0.0496 36676TIP3 H166602 11.840 2.529 1.244 -1.8106 0.0981 -0.5933 36676TIP3 H266603 11.789 2.409 1.320 0.1291 -0.3660 0.0488 36677TIP3 OH266604 2.202 6.611 11.811 -0.0404 0.4857 0.1080 36677TIP3 H166605 2.209 6.620 11.716 -1.6461 -2.7942 -0.4742 36677TIP3 H266606 2.291 6.590 11.840 0.2783 0.5261 -0.8033 36678TIP3 OH266607 11.133 2.715 12.043 -0.8865 -0.2016 -0.0589 36678TIP3 H166608 11.092 2.801 12.034 -0.5738 0.0075 0.4521 36678TIP3 H266609 11.175 2.700 11.958 -1.8082 -0.3164 -0.5025 36679TIP3 OH266610 7.047 1.254 1.184 -0.2329 0.5229 -0.4329 36679TIP3 H166611 7.024 1.186 1.248 0.1948 0.9839 0.2294 36679TIP3 H266612 7.053 1.334 1.236 1.2486 0.7077 -0.8417 36680TIP3 OH266613 6.039 0.465 12.071 -0.2241 0.2728 0.0904 36680TIP3 H166614 6.098 0.518 12.017 0.3484 0.8175 1.2111 36680TIP3 H266615 6.055 0.495 12.160 -0.0099 -1.6590 0.7670 36681TIP3 OH266616 6.417 6.187 10.504 -0.3723 0.7044 0.1191 36681TIP3 H166617 6.391 6.132 10.431 0.3063 1.9659 -1.1281 36681TIP3 H266618 6.509 6.165 10.519 -0.2045 1.2189 -0.1369 36682TIP3 OH266619 0.483 10.256 11.646 0.1496 0.1908 0.0245 36682TIP3 H166620 0.460 10.329 11.704 -2.3611 -1.1473 0.9016 36682TIP3 H266621 0.552 10.209 11.692 -0.4731 0.2330 1.0282 36683TIP3 OH266622 5.265 0.051 0.672 0.1900 0.4284 0.6041 36683TIP3 H166623 5.255 0.027 0.764 -0.8711 -0.3755 0.2839 36683TIP3 H266624 5.261 0.147 0.672 0.6570 0.4544 1.4411 36684TIP3 OH266625 11.363 4.627 1.463 -0.4882 0.1365 0.2349 36684TIP3 H166626 11.394 4.672 1.384 1.2912 -1.6272 -0.1540 36684TIP3 H266627 11.436 4.633 1.524 -1.3988 0.4172 1.3185 36685TIP3 OH266628 0.521 1.787 8.736 0.6810 0.3044 0.5357 36685TIP3 H166629 0.549 1.818 8.650 -0.5657 0.7055 0.2471 36685TIP3 H266630 0.553 1.853 8.797 -1.7849 2.2143 -0.0530 36686TIP3 OH266631 7.652 10.079 4.281 0.1395 0.0804 0.2600 36686TIP3 H166632 7.622 10.112 4.366 -1.6705 2.0935 -1.0524 36686TIP3 H266633 7.584 10.017 4.255 0.3569 -0.0586 0.0312 36687TIP3 OH266634 9.142 10.214 10.556 -0.1269 -0.4934 0.2069 36687TIP3 H166635 9.183 10.135 10.591 0.8209 1.0382 2.8659 36687TIP3 H266636 9.123 10.267 10.633 0.9730 2.6995 -1.5324 36688TIP3 OH266637 4.006 2.743 11.521 -0.5229 0.2256 -0.8537 36688TIP3 H166638 3.960 2.746 11.437 0.1040 -0.8055 -1.2537 36688TIP3 H266639 4.060 2.664 11.515 -0.1654 0.3698 0.3626 36689TIP3 OH266640 1.266 6.549 9.937 0.4593 0.0793 0.0234 36689TIP3 H166641 1.330 6.480 9.953 0.4129 -0.0901 -0.4869 36689TIP3 H266642 1.264 6.557 9.841 -1.0904 -0.6864 -0.0448 36690TIP3 OH266643 5.496 3.005 2.875 0.5493 -0.4468 0.2425 36690TIP3 H166644 5.525 2.965 2.793 -0.2317 0.8674 -0.7174 36690TIP3 H266645 5.560 3.074 2.892 0.1146 -0.0108 0.1385 36691TIP3 OH266646 1.003 6.826 5.232 0.1591 -0.0982 0.1059 36691TIP3 H166647 1.079 6.861 5.186 1.6848 -0.2300 2.3645 36691TIP3 H266648 1.001 6.875 5.314 -0.5898 -1.9389 1.2371 36692TIP3 OH266649 3.355 11.005 0.616 -0.1352 -0.0691 0.3576 36692TIP3 H166650 3.318 10.968 0.696 -1.0498 -0.1800 -0.1043 36692TIP3 H266651 3.285 10.996 0.551 0.2587 0.8798 -0.2145 36693TIP3 OH266652 9.217 0.047 1.813 0.5674 -0.5383 -0.0264 36693TIP3 H166653 9.285 0.076 1.752 0.5936 1.9806 1.1046 36693TIP3 H266654 9.265 0.024 1.892 0.1281 2.5759 1.2670 36694TIP3 OH266655 6.404 11.731 3.041 0.6133 0.5175 -0.7161 36694TIP3 H166656 6.313 11.700 3.047 0.5067 1.1096 2.9339 36694TIP3 H266657 6.396 11.826 3.041 1.2518 0.5851 -1.6520 36695TIP3 OH266658 9.062 2.938 4.241 0.5214 0.5839 0.3935 36695TIP3 H166659 9.026 2.963 4.156 1.1321 -0.7610 -0.2836 36695TIP3 H266660 9.146 2.984 4.246 1.0667 -0.3153 -0.2974 36696TIP3 OH266661 1.585 9.529 10.612 -0.0862 -0.2247 -0.5934 36696TIP3 H166662 1.509 9.479 10.581 0.9054 -0.9842 -1.8626 36696TIP3 H266663 1.554 9.620 10.613 -1.2014 -0.5861 -0.4491 36697TIP3 OH266664 6.630 10.560 10.223 0.4053 0.2394 -0.1815 36697TIP3 H166665 6.606 10.645 10.188 1.2672 0.5365 -0.0794 36697TIP3 H266666 6.546 10.515 10.238 -0.2608 2.0435 2.2407 36698TIP3 OH266667 10.260 4.628 8.353 -0.5974 -0.1114 -0.4944 36698TIP3 H166668 10.329 4.666 8.299 -0.2553 -0.4175 -0.2734 36698TIP3 H266669 10.252 4.688 8.428 0.1271 -0.6149 -0.0103 36699TIP3 OH266670 4.621 10.339 9.979 -1.0539 -0.0980 0.1972 36699TIP3 H166671 4.630 10.420 9.929 1.4904 1.6041 3.0837 36699TIP3 H266672 4.697 10.287 9.953 -2.2110 -1.2753 -0.9899 36700TIP3 OH266673 2.356 3.321 9.934 0.6915 0.1927 -0.4372 36700TIP3 H166674 2.276 3.365 9.964 1.0870 0.5178 0.1575 36700TIP3 H266675 2.366 3.247 9.994 0.3995 -0.3237 -1.0156 36701TIP3 OH266676 9.711 8.969 2.748 -0.3459 -0.2756 -0.0789 36701TIP3 H166677 9.624 8.987 2.712 -0.4757 -1.0874 -0.2012 36701TIP3 H266678 9.706 8.878 2.777 0.6902 -0.5554 -0.7396 36702TIP3 OH266679 2.648 7.533 2.001 0.3596 -0.2219 0.6135 36702TIP3 H166680 2.696 7.530 2.084 1.9865 -1.3711 -0.3176 36702TIP3 H266681 2.712 7.504 1.936 -0.8731 0.6870 -1.0616 36703TIP3 OH266682 9.252 7.130 2.360 0.3741 0.3852 -0.1350 36703TIP3 H166683 9.206 7.210 2.383 2.7555 1.7902 0.1400 36703TIP3 H266684 9.190 7.079 2.308 -1.7220 1.6922 0.9600 36704TIP3 OH266685 1.670 10.526 2.749 0.2373 -0.1334 -0.2449 36704TIP3 H166686 1.738 10.459 2.754 -0.2396 -0.6142 -0.0822 36704TIP3 H266687 1.690 10.576 2.670 -0.0240 -1.1638 -0.9786 36705TIP3 OH266688 3.186 11.366 2.761 -0.0544 0.1749 -0.5731 36705TIP3 H166689 3.115 11.317 2.719 1.5962 -0.9158 -2.2648 36705TIP3 H266690 3.153 11.456 2.764 -2.7811 -0.7320 1.7276 36706TIP3 OH266691 3.320 1.891 1.657 -0.1776 0.1374 0.9753 36706TIP3 H166692 3.325 1.837 1.578 -0.1127 1.2005 0.2294 36706TIP3 H266693 3.339 1.980 1.627 -0.7724 0.6695 2.0774 36707TIP3 OH266694 3.364 5.478 2.496 0.7175 0.5011 -0.8563 36707TIP3 H166695 3.419 5.556 2.503 -1.3911 2.0850 -0.7941 36707TIP3 H266696 3.320 5.488 2.412 -0.3072 -0.1105 -0.4070 36708TIP3 OH266697 4.918 0.863 10.656 -0.6307 -0.1692 0.3942 36708TIP3 H166698 4.842 0.896 10.608 0.3015 0.4887 -0.6758 36708TIP3 H266699 4.883 0.838 10.742 -1.8906 0.9773 0.2480 36709TIP3 OH266700 0.979 3.579 8.946 0.0365 -0.5837 -0.0859 36709TIP3 H166701 0.959 3.513 9.012 -0.4642 -2.8428 -2.3102 36709TIP3 H266702 0.893 3.616 8.924 0.1034 -0.3677 0.0205 36710TIP3 OH266703 5.636 2.223 3.906 -0.1191 0.1471 0.0638 36710TIP3 H166704 5.646 2.304 3.855 0.6892 0.4170 0.6198 36710TIP3 H266705 5.616 2.156 3.842 1.8652 0.2836 -0.7778 36711TIP3 OH266706 9.701 10.867 12.049 -0.4141 0.2471 0.1038 36711TIP3 H166707 9.687 10.776 12.075 -1.4008 0.1968 -0.5495 36711TIP3 H266708 9.733 10.862 11.958 -2.0185 0.5801 -0.5139 36712TIP3 OH266709 7.774 1.456 2.752 0.5372 -0.1138 0.1229 36712TIP3 H166710 7.860 1.446 2.712 -0.0100 -0.6591 -0.9638 36712TIP3 H266711 7.713 1.459 2.678 -0.3246 0.8791 0.8461 36713TIP3 OH266712 3.911 5.533 3.687 -0.0441 -0.0870 0.4049 36713TIP3 H166713 3.908 5.570 3.775 -1.2774 -1.9623 1.2187 36713TIP3 H266714 3.844 5.464 3.688 0.3212 -0.5388 -1.8207 36714TIP3 OH266715 11.557 1.353 1.738 0.0254 0.0368 0.2934 36714TIP3 H166716 11.494 1.282 1.726 0.3202 -0.5879 2.0898 36714TIP3 H266717 11.505 1.425 1.774 -0.3154 0.8698 -1.7327 36715TIP3 OH266718 9.015 9.943 10.094 -0.0502 0.3419 0.1491 36715TIP3 H166719 9.099 9.901 10.115 -0.1050 0.7973 1.4008 36715TIP3 H266720 8.961 9.925 10.171 -0.5488 1.4770 0.0750 36716TIP3 OH266721 10.078 8.715 1.483 0.2777 -0.3423 0.4567 36716TIP3 H166722 10.001 8.762 1.452 0.5907 -0.1771 -0.0900 36716TIP3 H266723 10.152 8.761 1.443 0.7441 0.2323 1.9256 36717TIP3 OH266724 8.728 9.923 3.094 -0.0940 -0.2726 0.7205 36717TIP3 H166725 8.774 9.965 3.022 -0.4253 -0.2851 0.4975 36717TIP3 H266726 8.718 9.992 3.160 -0.1921 -0.1357 0.5627 36718TIP3 OH266727 11.836 1.489 12.230 0.2193 -0.2704 0.1788 36718TIP3 H166728 11.819 1.442 12.148 0.3763 0.1356 -0.0865 36718TIP3 H266729 11.834 1.420 12.297 -3.2335 -0.2266 0.3169 36719TIP3 OH266730 0.346 7.377 12.308 0.3636 0.2080 0.0304 36719TIP3 H166731 0.327 7.453 12.363 0.3423 -0.8749 1.6027 36719TIP3 H266732 0.442 7.376 12.302 0.3151 1.6314 -1.9554 36720TIP3 OH266733 10.264 7.065 3.726 -0.0813 -0.4104 -0.1700 36720TIP3 H166734 10.357 7.064 3.703 -0.1088 -0.7077 -0.2738 36720TIP3 H266735 10.252 7.147 3.774 0.3279 -0.5920 0.2476 36721TIP3 OH266736 10.293 0.616 8.936 -0.2102 -0.3254 -0.0793 36721TIP3 H166737 10.213 0.633 8.887 -0.0424 -1.2244 -0.6897 36721TIP3 H266738 10.363 0.642 8.877 -0.0376 0.0756 0.2970 36722TIP3 OH266739 3.891 10.520 10.335 0.6763 -0.5076 0.7841 36722TIP3 H166740 3.982 10.508 10.362 1.2406 -0.2778 -0.8720 36722TIP3 H266741 3.848 10.563 10.409 2.7247 2.5056 0.3668 36723TIP3 OH266742 11.418 5.973 11.687 0.2258 -0.0966 0.1796 36723TIP3 H166743 11.371 5.893 11.662 -1.3914 1.1409 -0.9364 36723TIP3 H266744 11.507 5.959 11.654 -0.5004 -0.7178 -1.6424 36724TIP3 OH266745 2.988 0.003 2.092 0.0524 0.0654 -0.6964 36724TIP3 H166746 2.950 0.091 2.092 1.5958 0.7722 -1.5081 36724TIP3 H266747 2.962 -0.034 2.176 1.1683 2.1246 0.6286 36725TIP3 OH266748 3.819 10.361 4.194 0.2057 -0.8344 -0.5331 36725TIP3 H166749 3.797 10.429 4.258 1.1957 -0.2009 -0.8569 36725TIP3 H266750 3.811 10.279 4.244 -0.5701 -0.4724 -0.0294 36726TIP3 OH266751 8.435 8.930 12.078 -0.5082 -0.3301 -0.0513 36726TIP3 H166752 8.463 9.015 12.113 -0.6211 0.0028 -0.7592 36726TIP3 H266753 8.406 8.881 12.155 -2.6391 1.0872 0.1263 36727TIP3 OH266754 5.682 2.225 9.532 -0.8624 0.0602 0.7560 36727TIP3 H166755 5.605 2.217 9.476 -0.1622 -0.1889 -0.1998 36727TIP3 H266756 5.702 2.319 9.532 -0.7940 0.0461 0.4873 36728TIP3 OH266757 3.460 9.307 11.423 -0.5756 -0.3116 -0.0578 36728TIP3 H166758 3.467 9.311 11.328 0.1236 1.9644 0.0475 36728TIP3 H266759 3.453 9.398 11.452 0.3384 -0.8603 2.1486 36729TIP3 OH266760 7.348 4.599 10.523 0.5429 0.1766 0.5313 36729TIP3 H166761 7.417 4.533 10.528 0.0401 -0.3787 0.2694 36729TIP3 H266762 7.355 4.634 10.434 -0.5476 -1.0448 -0.0666 36730TIP3 OH266763 2.109 9.498 2.586 -0.2910 -0.1171 -0.2466 36730TIP3 H166764 2.045 9.504 2.515 1.5957 1.6079 -1.9512 36730TIP3 H266765 2.193 9.491 2.542 0.8555 -0.6127 1.8761 36731TIP3 OH266766 8.520 5.290 9.373 0.1190 -0.4125 -0.3760 36731TIP3 H166767 8.531 5.382 9.348 2.1711 -0.0698 1.4658 36731TIP3 H266768 8.429 5.283 9.401 0.2770 1.4717 0.8054 36732TIP3 OH266769 6.071 5.856 2.684 0.1120 0.0275 -0.6815 36732TIP3 H166770 6.048 5.790 2.749 -1.6221 -0.4517 -1.7361 36732TIP3 H266771 6.148 5.900 2.722 -0.2505 -0.8598 1.2256 36733TIP3 OH266772 9.814 7.978 0.677 0.0042 -0.4399 -0.1711 36733TIP3 H166773 9.773 7.943 0.756 3.0834 -0.1589 1.7146 36733TIP3 H266774 9.880 7.913 0.654 1.4958 1.0920 -0.4100 36734TIP3 OH266775 11.003 7.201 0.120 -0.2999 0.1287 -0.1537 36734TIP3 H166776 10.998 7.109 0.147 -1.0065 -0.2950 -1.6308 36734TIP3 H266777 11.063 7.201 0.046 -0.6016 0.8049 -0.4034 36735TIP3 OH266778 1.579 0.879 2.089 0.5439 0.1081 0.0499 36735TIP3 H166779 1.618 0.962 2.059 2.5233 -0.2503 1.4891 36735TIP3 H266780 1.611 0.814 2.027 0.9616 0.0552 0.3197 36736TIP3 OH266781 2.896 3.788 3.094 -0.0931 -0.7254 0.5594 36736TIP3 H166782 2.942 3.872 3.092 0.5160 -1.0572 0.3722 36736TIP3 H266783 2.947 3.732 3.036 -1.1037 -0.9177 -0.1759 36737TIP3 OH266784 9.431 1.153 3.795 -0.1707 -0.4161 -0.5901 36737TIP3 H166785 9.434 1.219 3.865 0.1225 -0.1892 -0.8156 36737TIP3 H266786 9.340 1.154 3.765 -0.0263 0.3248 -1.0134 36738TIP3 OH266787 1.022 3.130 10.047 -0.4893 0.1896 -0.4423 36738TIP3 H166788 0.977 3.081 9.977 0.8607 -1.0689 -0.4588 36738TIP3 H266789 1.048 3.063 10.110 0.5873 0.9953 -0.0099 36739TIP3 OH266790 3.750 11.612 3.784 0.2334 0.2709 0.0888 36739TIP3 H166791 3.775 11.638 3.695 0.8949 1.2535 0.5406 36739TIP3 H266792 3.829 11.627 3.836 -0.2819 0.1211 0.9252 36740TIP3 OH266793 2.953 8.935 2.585 -0.3626 0.2577 -0.1386 36740TIP3 H166794 2.863 8.905 2.598 -0.6717 0.9198 -0.6789 36740TIP3 H266795 2.984 8.957 2.673 -0.4858 -0.6398 0.1311 36741TIP3 OH266796 2.197 1.596 1.589 -0.2678 0.5259 -0.4822 36741TIP3 H166797 2.221 1.608 1.681 0.6165 1.7617 -0.8388 36741TIP3 H266798 2.189 1.685 1.555 -0.8844 0.0876 -1.5340 36742TIP3 OH266799 1.214 3.617 9.501 -0.1926 0.2126 0.2844 36742TIP3 H166800 1.273 3.692 9.486 -0.7350 0.3494 -1.3419 36742TIP3 H266801 1.162 3.643 9.577 2.5890 -0.4172 2.6142 36743TIP3 OH266802 1.391 8.207 0.959 0.0880 0.8157 0.3723 36743TIP3 H166803 1.480 8.185 0.985 -0.4359 0.5805 2.1100 36743TIP3 H266804 1.401 8.263 0.882 1.7642 1.3524 0.9420 36744TIP3 OH266805 4.671 4.346 9.185 -0.6110 0.2373 0.2680 36744TIP3 H166806 4.740 4.393 9.232 1.3125 -1.7122 -0.4581 36744TIP3 H266807 4.642 4.407 9.117 0.1384 1.2303 0.8212 36745TIP3 OH266808 10.571 6.038 8.298 -0.0928 0.3714 -0.2177 36745TIP3 H166809 10.598 6.049 8.389 -1.1010 2.6016 -0.1283 36745TIP3 H266810 10.609 5.954 8.272 2.5978 0.9608 1.4016 36746TIP3 OH266811 1.131 7.422 1.051 0.6261 -0.4586 0.5366 36746TIP3 H166812 1.116 7.390 0.962 0.9572 0.7826 0.0107 36746TIP3 H266813 1.191 7.496 1.040 0.6693 -0.2884 1.7926 36747TIP3 OH266814 10.110 5.073 10.912 -0.3367 -0.0257 0.7028 36747TIP3 H166815 10.050 5.066 10.838 -1.6212 -1.1159 1.7988 36747TIP3 H266816 10.166 4.996 10.906 0.1269 0.3292 0.4007 36748TIP3 OH266817 2.569 8.225 8.304 0.1366 0.5423 -0.6508 36748TIP3 H166818 2.478 8.206 8.283 0.2065 0.6401 -1.0374 36748TIP3 H266819 2.567 8.311 8.346 -0.1674 -0.2274 1.0022 36749TIP3 OH266820 8.470 10.762 4.061 0.2014 0.1640 0.7203 36749TIP3 H166821 8.507 10.848 4.042 -2.3348 1.1624 -0.1147 36749TIP3 H266822 8.429 10.735 3.978 -0.9419 -0.8142 1.5704 36750TIP3 OH266823 1.200 1.265 2.507 -0.2179 -0.0505 0.5852 36750TIP3 H166824 1.125 1.321 2.485 1.2895 0.9615 -2.4790 36750TIP3 H266825 1.271 1.326 2.524 0.9356 -0.9833 -0.6970 36751TIP3 OH266826 6.775 5.302 9.304 -0.1603 0.6299 -0.3430 36751TIP3 H166827 6.803 5.357 9.231 1.6664 0.7017 0.3590 36751TIP3 H266828 6.767 5.215 9.266 -0.7413 0.9417 -0.9547 36752TIP3 OH266829 6.564 1.833 2.486 0.5277 0.1041 -0.0483 36752TIP3 H166830 6.530 1.888 2.415 -1.7949 -1.6021 -0.3749 36752TIP3 H266831 6.530 1.746 2.467 -1.6218 -0.1637 3.9933 36753TIP3 OH266832 2.230 5.265 3.627 -0.4587 0.5897 -0.5379 36753TIP3 H166833 2.310 5.312 3.650 -0.3033 -0.9309 2.3847 36753TIP3 H266834 2.250 5.224 3.542 1.9794 0.0954 0.1959 36754TIP3 OH266835 3.096 10.638 11.354 -0.0784 -0.1264 0.1608 36754TIP3 H166836 3.089 10.734 11.354 -1.3950 -0.1920 -0.8469 36754TIP3 H266837 3.142 10.618 11.273 1.8183 -0.3030 1.2177 36755TIP3 OH266838 1.722 4.714 8.135 -0.3167 -0.2821 0.5324 36755TIP3 H166839 1.688 4.762 8.059 1.2046 -1.0997 -0.7272 36755TIP3 H266840 1.646 4.669 8.171 -1.1059 0.2873 -0.3820 36756TIP3 OH266841 9.188 1.100 3.021 -0.2129 -0.1995 0.5990 36756TIP3 H166842 9.190 1.034 3.090 -0.5775 -0.3715 0.4501 36756TIP3 H266843 9.280 1.113 2.997 -0.2045 -1.3671 -0.0440 36757TIP3 OH266844 5.195 0.674 12.650 0.6219 0.2172 -0.2575 36757TIP3 H166845 5.117 0.641 12.695 0.7476 1.7456 1.1403 36757TIP3 H266846 5.190 0.769 12.659 0.9604 0.5889 -3.0382 36758TIP3 OH266847 7.496 10.170 11.359 0.3138 0.3084 0.4598 36758TIP3 H166848 7.433 10.169 11.287 -1.3342 -1.2127 1.8294 36758TIP3 H266849 7.572 10.217 11.323 -1.5958 2.3929 -1.2329 36759TIP3 OH266850 5.382 4.873 9.334 -0.3226 -0.3163 0.5521 36759TIP3 H166851 5.414 4.783 9.326 -2.5201 -1.1473 0.3721 36759TIP3 H266852 5.393 4.910 9.246 2.5540 0.3963 1.0936 36760TIP3 OH266853 1.239 11.639 3.922 0.1453 -0.7525 -0.4969 36760TIP3 H166854 1.266 11.647 4.014 -1.6596 -0.2044 0.0154 36760TIP3 H266855 1.175 11.709 3.909 0.0352 -1.1022 -2.0627 36761TIP3 OH266856 9.605 3.573 11.273 -0.3495 -0.1140 0.0632 36761TIP3 H166857 9.692 3.572 11.314 -0.4930 0.1415 0.3743 36761TIP3 H266858 9.623 3.568 11.179 0.0422 1.0513 0.0607 36762TIP3 OH266859 10.021 11.476 10.877 -0.0525 -0.3168 0.1093 36762TIP3 H166860 10.086 11.510 10.939 2.3241 0.5790 -2.6273 36762TIP3 H266861 9.960 11.549 10.864 0.6886 0.2575 -0.1895 36763TIP3 OH266862 2.762 7.442 8.085 0.5930 0.6265 0.3130 36763TIP3 H166863 2.769 7.519 8.029 0.4899 1.8843 1.9795 36763TIP3 H266864 2.697 7.386 8.041 0.6745 1.4595 -0.9147 36764TIP3 OH266865 7.377 6.976 8.589 0.5133 0.5409 0.5600 36764TIP3 H166866 7.311 6.942 8.649 0.3283 1.8845 1.1544 36764TIP3 H266867 7.461 6.957 8.631 0.3622 2.1991 1.6895 36765TIP3 OH266868 1.742 1.047 9.541 0.3097 -0.2937 -0.1473 36765TIP3 H166869 1.832 1.019 9.558 0.1487 -0.7970 -0.1230 36765TIP3 H266870 1.724 1.112 9.609 1.1453 0.8781 -1.0096 36766TIP3 OH266871 5.102 7.100 1.222 0.0566 0.0015 -0.0955 36766TIP3 H166872 5.095 7.134 1.311 -1.3175 -1.5962 0.4527 36766TIP3 H266873 5.030 7.142 1.174 -2.4513 -2.8493 0.8986 36767TIP3 OH266874 10.410 7.126 11.709 0.2952 0.1620 0.0694 36767TIP3 H166875 10.492 7.174 11.697 1.8244 -2.3755 -0.4092 36767TIP3 H266876 10.364 7.137 11.626 1.0947 -0.0086 -0.4132 36768TIP3 OH266877 1.993 10.529 12.102 0.6093 -0.3245 0.2286 36768TIP3 H166878 1.902 10.537 12.073 1.1175 0.2088 -1.3447 36768TIP3 H266879 2.020 10.443 12.069 1.4311 0.6129 -1.7366 36769TIP3 OH266880 3.876 9.123 11.628 -0.1088 0.1305 0.7068 36769TIP3 H166881 3.936 9.196 11.644 1.1556 -1.1179 1.9898 36769TIP3 H266882 3.811 9.129 11.698 1.0515 -0.9609 1.9444 36770TIP3 OH266883 7.345 10.525 1.096 -0.4677 1.0756 0.0377 36770TIP3 H166884 7.354 10.442 1.143 -1.0103 0.5714 -0.7267 36770TIP3 H266885 7.402 10.586 1.144 -0.0756 0.2729 0.6165 36771TIP3 OH266886 8.504 6.559 9.286 -0.5815 0.6170 -0.2438 36771TIP3 H166887 8.542 6.510 9.213 -0.8689 0.0808 -0.0351 36771TIP3 H266888 8.411 6.566 9.265 -0.4845 1.3911 -0.4478 36772TIP3 OH266889 6.350 9.756 9.671 0.1106 0.0448 0.3405 36772TIP3 H166890 6.383 9.803 9.748 -0.3990 -2.0844 1.9655 36772TIP3 H266891 6.256 9.747 9.687 -0.2097 0.5119 -1.1163 36773TIP3 OH266892 1.382 8.717 9.005 0.6219 -0.2549 0.0572 36773TIP3 H166893 1.294 8.741 8.977 0.5339 -0.9934 -0.3352 36773TIP3 H266894 1.433 8.798 8.999 0.3244 -0.1510 -1.1216 36774TIP3 OH266895 6.884 0.054 2.144 -0.1615 -0.4280 0.0497 36774TIP3 H166896 6.863 -0.035 2.116 0.0319 -0.9105 1.3672 36774TIP3 H266897 6.818 0.108 2.101 -1.2166 -1.3844 0.3995 36775TIP3 OH266898 2.722 8.336 11.085 0.0171 -0.7390 0.2367 36775TIP3 H166899 2.795 8.394 11.064 0.0886 0.2983 2.9050 36775TIP3 H266900 2.759 8.248 11.077 0.4923 -0.3921 -1.8939 36776TIP3 OH266901 0.978 8.831 10.144 -0.9410 0.0644 0.3717 36776TIP3 H166902 0.942 8.872 10.223 -2.2809 2.0484 -1.1639 36776TIP3 H266903 1.015 8.903 10.094 -1.6650 -0.8413 -1.5853 36777TIP3 OH266904 4.803 4.669 1.331 -0.6024 0.2881 0.5313 36777TIP3 H166905 4.815 4.762 1.317 -0.4914 0.1991 0.0306 36777TIP3 H266906 4.735 4.644 1.269 -2.2101 0.4528 2.1379 36778TIP3 OH266907 4.498 11.875 1.285 0.2187 -0.3644 0.4841 36778TIP3 H166908 4.426 11.831 1.331 -0.3228 -0.3318 -0.3006 36778TIP3 H266909 4.477 11.862 1.192 0.6070 0.6490 0.2499 36779TIP3 OH266910 8.981 7.428 2.603 -0.0505 -0.3732 -0.5039 36779TIP3 H166911 8.892 7.461 2.615 -0.5010 -1.5904 -0.3613 36779TIP3 H266912 8.982 7.345 2.650 1.2242 -0.2863 -0.3526 36780TIP3 OH266913 0.195 8.859 2.151 0.3768 0.9099 0.0512 36780TIP3 H166914 0.165 8.918 2.082 2.0304 0.0073 -1.5347 36780TIP3 H266915 0.290 8.871 2.153 0.3516 1.1330 2.4350 36781TIP3 OH266916 6.873 1.488 11.128 -0.2659 -0.1705 -0.2607 36781TIP3 H166917 6.868 1.395 11.105 -0.0333 -0.1904 -0.2377 36781TIP3 H266918 6.959 1.497 11.170 0.0211 0.2060 -0.9287 36782TIP3 OH266919 6.055 10.586 12.464 -0.3227 0.1923 -0.2048 36782TIP3 H166920 6.067 10.557 12.554 0.1818 -1.2681 -0.7173 36782TIP3 H266921 6.143 10.585 12.427 -0.6238 -0.0252 -0.9374 36783TIP3 OH266922 5.329 6.883 2.578 -0.3924 -0.3589 0.7088 36783TIP3 H166923 5.366 6.944 2.642 2.0594 -2.4766 1.5131 36783TIP3 H266924 5.353 6.919 2.493 -0.7365 0.7699 1.0721 36784TIP3 OH266925 9.942 2.232 3.246 0.0681 0.5025 -0.3115 36784TIP3 H166926 9.906 2.219 3.334 -0.2733 -0.6550 -0.6053 36784TIP3 H266927 9.961 2.326 3.242 0.0856 0.5821 0.9890 36785TIP3 OH266928 11.787 1.529 0.615 -0.3806 -0.2031 0.6688 36785TIP3 H166929 11.859 1.468 0.633 0.0216 0.0117 -0.1680 36785TIP3 H266930 11.810 1.569 0.531 0.1976 2.2734 1.8906 36786TIP3 OH266931 0.425 3.818 0.752 0.0292 -0.3897 -0.6403 36786TIP3 H166932 0.393 3.871 0.679 0.6969 1.0021 0.0460 36786TIP3 H266933 0.392 3.861 0.830 0.8156 -0.8253 -0.0471 36787TIP3 OH266934 3.573 2.378 13.020 -0.2632 0.0589 -0.0809 36787TIP3 H166935 3.639 2.433 12.978 -0.1496 0.2945 0.3977 36787TIP3 H266936 3.496 2.384 12.963 0.0728 -0.0970 -0.5611 36788TIP3 OH266937 7.683 10.148 1.811 -0.2050 -0.0625 0.3072 36788TIP3 H166938 7.657 10.061 1.839 -1.9773 0.6944 1.1367 36788TIP3 H266939 7.601 10.196 1.800 0.6801 1.2818 -0.9376 36789TIP3 OH266940 1.453 11.271 10.613 0.1510 -0.4167 0.2444 36789TIP3 H166941 1.488 11.211 10.548 0.9008 -0.5934 0.7978 36789TIP3 H266942 1.358 11.268 10.600 -0.0511 -3.3738 1.6383 36790TIP3 OH266943 9.201 7.966 9.994 -0.5646 0.0123 -0.3941 36790TIP3 H166944 9.249 8.031 9.942 -1.0274 1.1775 0.5951 36790TIP3 H266945 9.268 7.906 10.025 -0.4722 -2.2900 -4.3204 36791TIP3 OH266946 8.633 0.329 0.907 -0.3475 -0.6687 -0.0021 36791TIP3 H166947 8.618 0.235 0.915 -1.2066 -0.4272 1.8007 36791TIP3 H266948 8.720 0.342 0.945 -0.0537 -0.7571 -0.6221 36792TIP3 OH266949 2.333 4.488 4.200 0.0117 -0.2655 -0.4131 36792TIP3 H166950 2.322 4.583 4.211 2.1236 0.2990 -2.5116 36792TIP3 H266951 2.255 4.450 4.243 0.0573 2.2492 2.2413 36793TIP3 OH266952 2.261 10.939 1.642 -0.7740 0.0678 0.3385 36793TIP3 H166953 2.309 10.871 1.594 -2.0033 0.8793 -2.2640 36793TIP3 H266954 2.224 10.894 1.717 2.0850 -1.0763 1.2127 36794TIP3 OH266955 10.740 0.686 0.792 0.0301 -0.0885 0.1936 36794TIP3 H166956 10.727 0.654 0.882 -0.5938 4.2222 1.8884 36794TIP3 H266957 10.810 0.751 0.799 0.6306 -0.2825 -2.7051 36795TIP3 OH266958 6.355 3.721 12.109 0.1505 0.0686 -0.1149 36795TIP3 H166959 6.351 3.813 12.083 -1.8402 -0.3712 -1.6190 36795TIP3 H266960 6.263 3.694 12.115 0.6943 -1.8450 0.2237 36796TIP3 OH266961 10.606 6.449 9.093 0.1486 0.4296 -0.4048 36796TIP3 H166962 10.641 6.363 9.118 1.1537 1.0479 0.3778 36796TIP3 H266963 10.682 6.507 9.095 -0.8202 1.7010 0.7768 36797TIP3 OH266964 6.161 4.854 1.073 0.0279 0.2436 0.0846 36797TIP3 H166965 6.116 4.775 1.101 -0.8278 0.7657 0.2000 36797TIP3 H266966 6.147 4.917 1.143 1.7621 0.1342 0.5820 36798TIP3 OH266967 6.730 8.137 1.736 -0.4039 -0.9047 -0.5146 36798TIP3 H166968 6.737 8.048 1.769 -1.5457 -0.4631 1.0469 36798TIP3 H266969 6.810 8.180 1.766 0.3748 -1.4998 -1.6802 36799TIP3 OH266970 8.499 0.698 0.069 0.4707 -0.1282 0.1722 36799TIP3 H166971 8.546 0.642 0.131 -2.4459 -1.5296 1.2955 36799TIP3 H266972 8.425 0.731 0.119 -0.6054 0.7340 -1.8969 36800TIP3 OH266973 11.746 6.492 11.253 0.5113 -0.1725 -0.0915 36800TIP3 H166974 11.773 6.421 11.311 -0.6946 -2.7598 -2.4099 36800TIP3 H266975 11.747 6.570 11.308 1.3485 -2.0550 2.8170 36801TIP3 OH266976 10.266 4.204 10.286 0.4430 -0.0246 0.2690 36801TIP3 H166977 10.344 4.172 10.240 1.1066 -0.6692 1.7735 36801TIP3 H266978 10.284 4.297 10.300 1.0031 -0.1847 0.6759 36802TIP3 OH266979 0.527 1.124 3.671 -0.6344 -0.3935 -0.0962 36802TIP3 H166980 0.514 1.218 3.655 -1.9173 -0.6307 -0.6706 36802TIP3 H266981 0.456 1.101 3.731 -1.7902 -1.4075 -1.7525 36803TIP3 OH266982 7.475 3.768 1.869 -0.0961 0.4216 0.1937 36803TIP3 H166983 7.523 3.847 1.847 -1.2637 0.6803 -1.5362 36803TIP3 H266984 7.483 3.712 1.792 -0.9128 -0.3453 0.6465 36804TIP3 OH266985 9.908 11.296 1.826 -0.1890 0.3039 -0.6251 36804TIP3 H166986 9.903 11.276 1.732 0.4254 -0.3901 -0.5225 36804TIP3 H266987 9.920 11.391 1.829 -1.3542 0.4970 -1.1978 36805TIP3 OH266988 5.995 10.899 3.157 0.4166 -0.4287 0.2013 36805TIP3 H166989 6.012 10.856 3.073 -0.1179 0.4179 -0.3499 36805TIP3 H266990 6.058 10.859 3.217 1.5820 -0.2366 -0.8614 36806TIP3 OH266991 5.822 1.230 2.004 0.3280 -0.0686 -0.2544 36806TIP3 H166992 5.806 1.324 1.992 -0.7320 -0.3429 -1.1278 36806TIP3 H266993 5.847 1.222 2.096 -0.8374 0.9196 0.1799 36807TIP3 OH266994 3.556 2.009 11.823 0.5756 -0.0160 -0.4179 36807TIP3 H166995 3.592 2.094 11.851 2.0799 -1.1757 1.4579 36807TIP3 H266996 3.529 2.023 11.733 0.3481 2.5882 -0.0322 36808TIP3 OH266997 2.816 8.540 10.630 -0.1001 -0.1517 -0.7662 36808TIP3 H166998 2.755 8.588 10.686 1.0655 -1.4041 1.7279 36808TIP3 H266999 2.775 8.454 10.619 -0.0452 -0.1025 -1.3623 36809TIP3 OH267000 4.901 4.412 11.422 -0.0178 -0.0211 -0.0693 36809TIP3 H167001 4.841 4.485 11.434 -0.2405 -0.2378 0.1559 36809TIP3 H267002 4.918 4.380 11.510 0.6487 0.2130 -0.1131 36810TIP3 OH267003 9.557 2.002 8.702 0.0056 0.2001 0.2521 36810TIP3 H167004 9.631 1.963 8.653 -0.9592 -0.8572 -0.4204 36810TIP3 H267005 9.573 2.096 8.699 1.0176 0.0235 -0.3998 36811TIP3 OH267006 8.868 9.632 9.186 0.2466 0.0620 -0.1419 36811TIP3 H167007 8.929 9.664 9.252 -0.0246 0.8024 -0.2480 36811TIP3 H267008 8.801 9.700 9.179 -0.1834 -0.3944 -0.5733 36812TIP3 OH267009 2.718 9.505 10.320 0.0074 0.2752 0.3114 36812TIP3 H167010 2.661 9.551 10.380 -0.2144 1.1763 -0.5640 36812TIP3 H267011 2.725 9.562 10.244 1.3142 -0.2409 0.0029 36813TIP3 OH267012 3.832 6.658 10.188 -0.3602 0.3314 -0.0267 36813TIP3 H167013 3.761 6.619 10.238 -0.7967 -1.3238 -1.8021 36813TIP3 H267014 3.788 6.705 10.117 0.2407 -1.7229 -1.8661 36814TIP3 OH267015 0.864 2.411 9.192 0.6890 -0.1535 0.6545 36814TIP3 H167016 0.851 2.460 9.111 1.6800 0.6994 0.9794 36814TIP3 H267017 0.908 2.330 9.164 -0.3261 -0.5641 0.1917 36815TIP3 OH267018 10.541 5.120 4.156 0.4542 -0.7408 0.1028 36815TIP3 H167019 10.479 5.161 4.216 1.7929 0.3563 0.7953 36815TIP3 H267020 10.591 5.060 4.211 0.7148 -0.8177 -0.2147 36816TIP3 OH267021 4.551 0.445 12.696 0.4831 0.4793 0.4427 36816TIP3 H167022 4.489 0.510 12.665 1.5867 2.4150 2.0422 36816TIP3 H267023 4.627 0.454 12.639 0.8339 0.9927 0.9769 36817TIP3 OH267024 2.031 4.444 11.219 0.1718 0.1647 -0.2741 36817TIP3 H167025 2.052 4.536 11.204 0.5158 0.0269 -0.6503 36817TIP3 H267026 2.068 4.425 11.305 1.6787 -0.0871 -0.9409 36818TIP3 OH267027 8.825 1.957 2.846 0.6517 -0.0433 -0.0835 36818TIP3 H167028 8.900 2.017 2.852 -0.6613 1.6471 0.2041 36818TIP3 H267029 8.831 1.904 2.926 1.8246 -0.3124 -0.3284 36819TIP3 OH267030 11.078 4.878 12.847 0.2956 -0.3757 0.1871 36819TIP3 H167031 10.996 4.887 12.896 -0.0095 0.5045 -0.4565 36819TIP3 H267032 11.115 4.966 12.847 0.6294 -0.5110 -0.5813 36820TIP3 OH267033 1.575 10.693 11.484 -0.1112 -0.0561 -0.0373 36820TIP3 H167034 1.504 10.658 11.431 -0.4766 1.8174 -0.8645 36820TIP3 H267035 1.531 10.734 11.559 0.3609 -2.0954 1.4268 36821TIP3 OH267036 3.592 1.444 12.229 -0.5764 0.0552 -0.3053 36821TIP3 H167037 3.534 1.487 12.166 -0.1342 1.7800 0.4144 36821TIP3 H267038 3.671 1.423 12.179 -0.9230 -0.2063 -0.7426 36822TIP3 OH267039 11.589 7.586 9.747 -0.3275 -0.2234 -0.1412 36822TIP3 H167040 11.536 7.609 9.823 -1.5203 -3.1136 0.0397 36822TIP3 H267041 11.649 7.519 9.778 -1.4296 -2.1196 -1.8162 36823TIP3 OH267042 6.909 3.198 11.933 -0.2787 0.8757 0.7416 36823TIP3 H167043 6.866 3.134 11.990 -0.7161 0.2139 -0.2895 36823TIP3 H267044 6.837 3.243 11.889 0.0250 -0.5320 -1.3244 36824TIP3 OH267045 9.872 3.959 12.682 -0.0937 0.3965 -0.4776 36824TIP3 H167046 9.941 3.895 12.665 0.6503 1.0692 -0.0488 36824TIP3 H267047 9.826 3.924 12.759 0.6536 0.6506 0.0877 36825TIP3 OH267048 1.701 10.971 2.733 -0.3435 0.1358 0.2716 36825TIP3 H167049 1.703 10.892 2.679 -2.1785 0.0755 0.2094 36825TIP3 H267050 1.744 11.038 2.679 -0.0145 -0.4952 -0.2556 36826TIP3 OH267051 11.684 8.696 10.808 0.3516 -0.5665 0.2629 36826TIP3 H167052 11.699 8.731 10.895 -0.6942 -0.7940 0.5539 36826TIP3 H267053 11.601 8.734 10.780 0.8450 -0.2197 -0.7879 36827TIP3 OH267054 7.146 5.193 9.661 -0.2158 0.1451 0.0840 36827TIP3 H167055 7.163 5.266 9.603 0.5526 0.6462 0.9147 36827TIP3 H267056 7.051 5.188 9.666 -0.2824 0.4991 -0.6896 36828TIP3 OH267057 3.800 10.167 0.612 -0.0008 -0.0799 -0.5565 36828TIP3 H167058 3.806 10.072 0.601 0.1388 -0.1364 0.0034 36828TIP3 H267059 3.706 10.185 0.614 -0.0537 -0.4206 1.0875 36829TIP3 OH267060 11.293 11.472 0.541 0.0270 -0.0299 0.3038 36829TIP3 H167061 11.275 11.469 0.446 2.0580 -0.7655 -0.1086 36829TIP3 H267062 11.220 11.423 0.580 -0.1006 -0.9685 -1.0215 36830TIP3 OH267063 4.307 7.498 4.303 0.0294 -0.0226 0.0553 36830TIP3 H167064 4.399 7.509 4.279 0.0398 1.3072 0.6001 36830TIP3 H267065 4.304 7.524 4.395 -0.9341 0.1901 -0.0333 36831TIP3 OH267066 2.028 1.571 10.076 -0.0885 -0.2549 0.2814 36831TIP3 H167067 2.010 1.507 10.007 1.7559 0.9472 -1.4348 36831TIP3 H267068 1.950 1.627 10.078 -2.0299 -2.7160 2.2500 36832TIP3 OH267069 10.687 5.264 0.066 0.1118 -0.1371 0.4304 36832TIP3 H167070 10.711 5.175 0.044 -1.2416 -0.3574 -0.2940 36832TIP3 H267071 10.623 5.289 -0.001 1.4591 1.8732 -0.2090 36833TIP3 OH267072 11.041 3.540 10.144 -0.2682 0.2569 0.4024 36833TIP3 H167073 10.996 3.551 10.228 -1.2889 -0.3874 -0.0378 36833TIP3 H267074 11.134 3.542 10.166 -0.5224 -0.3703 1.6260 36834TIP3 OH267075 8.018 11.443 3.837 -0.3297 -0.4670 -0.1957 36834TIP3 H167076 7.992 11.535 3.839 -2.0577 -0.9243 2.0764 36834TIP3 H267077 8.029 11.423 3.744 0.6348 2.1395 -0.7190 36835TIP3 OH267078 1.203 6.937 3.819 0.2232 0.1230 -0.0778 36835TIP3 H167079 1.183 6.875 3.749 -1.4793 -0.0895 0.5412 36835TIP3 H267080 1.233 6.882 3.892 -0.9514 0.0142 0.3533 36836TIP3 OH267081 5.587 9.624 12.006 0.7714 -0.2019 0.8590 36836TIP3 H167082 5.522 9.589 11.946 0.5567 0.8925 0.4266 36836TIP3 H267083 5.592 9.560 12.077 -0.4429 -0.5144 0.6770 36837TIP3 OH267084 5.051 6.933 12.882 0.3855 0.1818 -0.3388 36837TIP3 H167085 4.986 6.888 12.936 0.1190 0.9852 0.0313 36837TIP3 H267086 5.070 7.014 12.930 1.4493 0.0924 -0.5929 36838TIP3 OH267087 2.347 2.309 2.573 -0.5599 0.3574 -0.3767 36838TIP3 H167088 2.388 2.359 2.643 0.5411 -0.7081 -0.2328 36838TIP3 H267089 2.395 2.334 2.494 0.3734 -0.8498 -0.2175 36839TIP3 OH267090 8.954 8.313 4.019 0.2879 0.0560 0.3546 36839TIP3 H167091 8.895 8.377 4.059 -2.2660 -1.8322 -0.0882 36839TIP3 H267092 8.944 8.235 4.073 2.1348 -0.4636 0.0048 36840TIP3 OH267093 5.335 5.045 2.415 0.1027 -0.6942 -0.1911 36840TIP3 H167094 5.383 4.999 2.347 -0.7325 1.7902 -2.6705 36840TIP3 H267095 5.398 5.107 2.451 0.1218 -0.9628 0.2460 36841TIP3 OH267096 7.182 6.153 12.365 0.6681 -0.1844 -0.0224 36841TIP3 H167097 7.181 6.185 12.455 -2.0236 -0.7033 0.2063 36841TIP3 H267098 7.194 6.231 12.311 -0.3140 0.4962 0.7180 36842TIP3 OH267099 4.279 2.069 0.168 0.1980 -0.1914 0.1388 36842TIP3 H167100 4.260 2.156 0.132 -0.4456 -0.4035 -0.0450 36842TIP3 H267101 4.371 2.073 0.193 0.2926 0.3967 -0.2904 36843TIP3 OH267102 1.528 10.247 9.574 0.2865 -0.0389 -0.7808 36843TIP3 H167103 1.435 10.232 9.589 0.5727 -2.1995 -0.8888 36843TIP3 H267104 1.539 10.240 9.479 0.5164 0.6173 -0.8122 36844TIP3 OH267105 7.599 6.318 2.056 0.3356 0.3552 0.2694 36844TIP3 H167106 7.658 6.316 1.980 0.8963 0.4418 0.6948 36844TIP3 H267107 7.512 6.331 2.019 0.6172 0.4847 -0.3537 36845TIP3 OH267108 11.159 2.136 8.747 0.1042 0.1442 0.3197 36845TIP3 H167109 11.164 2.067 8.681 1.3050 0.7549 -0.2562 36845TIP3 H267110 11.066 2.159 8.751 0.2557 2.0181 -3.2549 36846TIP3 OH267111 8.258 0.903 12.365 -0.0033 0.6846 0.3049 36846TIP3 H167112 8.281 0.911 12.458 -0.0478 -0.3398 0.4202 36846TIP3 H267113 8.320 0.961 12.320 -1.6995 3.3215 1.1589 36847TIP3 OH267114 7.774 8.765 0.743 0.3170 -0.4562 0.1615 36847TIP3 H167115 7.814 8.851 0.729 1.0774 -0.9532 -0.8473 36847TIP3 H267116 7.846 8.710 0.774 -0.0855 -0.8249 0.4561 36848TIP3 OH267117 2.791 7.477 4.632 -0.4522 -0.1673 0.1775 36848TIP3 H167118 2.885 7.460 4.629 -0.6416 -1.3501 0.3364 36848TIP3 H267119 2.772 7.493 4.724 -0.5942 -1.1836 0.3360 36849TIP3 OH267120 2.677 11.400 12.590 0.7529 0.1971 0.6647 36849TIP3 H167121 2.748 11.410 12.527 -0.4964 -1.5404 -1.1331 36849TIP3 H267122 2.602 11.443 12.549 0.5031 1.3216 2.1844 36850TIP3 OH267123 3.407 3.744 4.228 0.7897 0.6383 0.0945 36850TIP3 H167124 3.464 3.676 4.264 1.4061 2.0587 1.9557 36850TIP3 H267125 3.320 3.722 4.262 0.9519 0.6696 0.5349 36851TIP3 OH267126 10.007 3.276 1.440 0.7124 -0.1245 0.1741 36851TIP3 H167127 9.938 3.286 1.374 -0.7789 0.9543 1.7999 36851TIP3 H267128 10.018 3.181 1.449 -1.9290 -0.4169 1.1680 36852TIP3 OH267129 6.647 5.432 9.983 0.3968 0.5752 -0.3113 36852TIP3 H167130 6.561 5.390 9.987 0.8554 -0.3066 0.3337 36852TIP3 H267131 6.698 5.376 9.924 2.0840 -1.8380 3.1394 36853TIP3 OH267132 10.558 0.695 11.255 0.1142 0.0459 0.1418 36853TIP3 H167133 10.521 0.724 11.172 -2.7730 -0.4489 1.1387 36853TIP3 H267134 10.638 0.649 11.231 1.3780 3.0290 -1.9895 36854TIP3 OH267135 1.696 0.232 10.351 -0.1615 0.6363 0.3010 36854TIP3 H167136 1.790 0.220 10.359 -0.3365 -0.7730 0.5876 36854TIP3 H267137 1.680 0.240 10.257 0.2661 1.0405 0.2648 36855TIP3 OH267138 9.920 3.421 11.008 -0.3313 -0.5220 0.0916 36855TIP3 H167139 9.851 3.470 10.963 -1.6360 -1.4818 0.9736 36855TIP3 H267140 9.981 3.489 11.038 -0.4079 0.2810 -1.4333 36856TIP3 OH267141 9.561 8.581 2.584 -0.1006 0.2604 0.7608 36856TIP3 H167142 9.536 8.637 2.510 1.2780 1.5082 1.1952 36856TIP3 H267143 9.531 8.494 2.558 -1.1390 0.9570 -0.5212 36857TIP3 OH267144 5.697 6.891 4.520 -0.0056 -0.2520 -0.0795 36857TIP3 H167145 5.603 6.906 4.508 0.0546 0.9629 0.8331 36857TIP3 H267146 5.721 6.831 4.448 -1.5893 -1.1092 0.0695 36858TIP3 OH267147 7.363 2.225 9.938 0.5962 0.7209 0.6944 36858TIP3 H167148 7.316 2.143 9.925 1.2450 0.5501 -0.8651 36858TIP3 H267149 7.352 2.245 10.031 2.2685 -2.2967 1.6946 36859TIP3 OH267150 2.166 8.316 2.266 0.3916 -0.1237 -0.5011 36859TIP3 H167151 2.129 8.393 2.308 1.2714 0.1730 -0.2454 36859TIP3 H267152 2.202 8.348 2.184 -1.4122 -0.7193 -1.5783 36860TIP3 OH267153 4.934 7.996 9.344 -0.2661 -0.0788 -0.1465 36860TIP3 H167154 4.846 8.034 9.350 0.2335 1.4334 -1.6047 36860TIP3 H267155 4.961 7.984 9.435 -1.5383 0.5180 0.3351 36861TIP3 OH267156 7.748 5.160 2.965 -0.2196 -0.5741 -0.1606 36861TIP3 H167157 7.842 5.175 2.957 -0.6799 2.9190 -0.3545 36861TIP3 H267158 7.716 5.161 2.874 -0.5229 -1.4309 -0.0761 36862TIP3 OH267159 9.980 11.151 9.664 -0.1795 -0.3178 -0.5032 36862TIP3 H167160 10.021 11.092 9.727 -0.8439 0.6054 0.8213 36862TIP3 H267161 9.977 11.101 9.582 0.3951 -1.6442 0.2711 36863TIP3 OH267162 1.053 8.717 2.479 0.1733 -0.0615 0.5974 36863TIP3 H167163 1.069 8.694 2.571 -0.2916 2.4989 1.4191 36863TIP3 H267164 1.101 8.798 2.466 -2.8039 1.7481 -0.2049 36864TIP3 OH267165 11.316 11.015 11.663 -0.6717 0.5569 0.1551 36864TIP3 H167166 11.346 10.961 11.736 -0.4511 1.4108 0.7146 36864TIP3 H267167 11.364 10.983 11.587 -1.8059 -1.1709 0.1094 36865TIP3 OH267168 9.232 1.439 10.824 -0.2940 -0.0159 -0.1375 36865TIP3 H167169 9.233 1.354 10.868 -1.6780 0.2407 0.4519 36865TIP3 H267170 9.316 1.479 10.848 0.3410 -1.1768 -0.3707 36866TIP3 OH267171 2.422 3.520 12.005 0.1527 -0.4548 0.2510 36866TIP3 H167172 2.398 3.590 12.066 1.0730 0.8831 -0.8855 36866TIP3 H267173 2.357 3.525 11.936 0.5805 -0.2986 -0.1466 36867TIP3 OH267174 5.135 8.845 12.676 -0.5028 -0.2813 -0.9484 36867TIP3 H167175 5.060 8.788 12.659 -0.3258 -0.4585 -1.1414 36867TIP3 H267176 5.132 8.862 12.770 0.2646 -1.7712 -0.6356 36868TIP3 OH267177 3.091 0.174 10.548 -0.2999 0.7141 0.0619 36868TIP3 H167178 3.177 0.211 10.532 -0.3630 0.5859 -0.5908 36868TIP3 H267179 3.029 0.239 10.515 -0.4691 0.9578 0.8360 36869TIP3 OH267180 0.730 8.848 12.048 0.1348 0.4436 0.2322 36869TIP3 H167181 0.696 8.847 12.137 -1.2072 -0.9209 -0.2401 36869TIP3 H267182 0.757 8.757 12.032 0.4543 0.6941 -0.7140 36870TIP3 OH267183 9.989 3.131 0.307 -0.0363 -0.3950 0.1899 36870TIP3 H167184 10.069 3.117 0.357 -0.5043 -1.3309 0.7027 36870TIP3 H267185 10.016 3.117 0.216 0.7193 0.8963 0.1835 36871TIP3 OH267186 6.691 3.973 2.685 0.4286 -0.4768 -0.0061 36871TIP3 H167187 6.655 3.885 2.698 0.0591 -0.5665 -1.4822 36871TIP3 H267188 6.647 4.006 2.606 -0.7777 1.7557 1.4790 36872TIP3 OH267189 0.442 9.245 3.037 0.2688 0.1550 1.0228 36872TIP3 H167190 0.442 9.317 3.100 4.0579 0.2864 1.0674 36872TIP3 H267191 0.445 9.166 3.092 -1.9333 -0.0669 0.9386 36873TIP3 OH267192 4.085 7.084 10.221 -0.1402 -0.0272 -0.5694 36873TIP3 H167193 4.127 7.046 10.144 2.1179 -0.5432 0.8555 36873TIP3 H267194 4.026 7.015 10.252 -0.6852 -0.0046 -1.4973 36874TIP3 OH267195 4.630 1.548 11.860 0.7988 0.0177 -0.5639 36874TIP3 H167196 4.666 1.466 11.892 3.4372 1.4464 0.4691 36874TIP3 H267197 4.696 1.581 11.798 1.2717 2.5895 1.1194 36875TIP3 OH267198 2.722 8.615 9.322 -0.1141 0.3555 0.7007 36875TIP3 H167199 2.638 8.643 9.358 -0.5162 -1.0681 0.9423 36875TIP3 H267200 2.788 8.662 9.374 -0.7440 0.5097 1.3768 36876TIP3 OH267201 2.035 8.221 11.173 -0.2516 0.1627 0.1703 36876TIP3 H167202 2.050 8.257 11.086 -0.4809 0.5173 0.2717 36876TIP3 H267203 1.950 8.257 11.199 0.6672 1.6210 1.3175 36877TIP3 OH267204 8.761 1.548 0.691 0.3021 -0.1253 -0.2636 36877TIP3 H167205 8.824 1.619 0.680 -1.3649 1.2392 -1.7428 36877TIP3 H267206 8.716 1.568 0.773 -1.2694 1.5621 -1.4506 36878TIP3 OH267207 3.344 3.109 12.801 0.2767 -0.1240 0.0016 36878TIP3 H167208 3.325 3.015 12.809 0.7823 -0.3140 -0.9265 36878TIP3 H267209 3.296 3.136 12.723 -2.0155 0.9962 1.6689 36879TIP3 OH267210 7.223 10.848 9.677 0.0182 -0.1137 0.1991 36879TIP3 H167211 7.274 10.851 9.758 1.9401 1.3548 -0.9703 36879TIP3 H267212 7.146 10.796 9.699 0.9494 -0.5857 2.6797 36880TIP3 OH267213 10.455 3.098 11.131 0.2338 -0.2737 -0.0698 36880TIP3 H167214 10.520 3.039 11.092 -0.8632 -0.2023 -2.1736 36880TIP3 H267215 10.506 3.173 11.161 1.2335 -0.6397 -0.7908 36881TIP3 OH267216 10.990 7.655 11.545 -0.2083 0.0734 0.2593 36881TIP3 H167217 11.062 7.639 11.606 -0.7417 -0.7988 0.6812 36881TIP3 H267218 10.914 7.671 11.602 -0.6830 -0.6112 -0.1780 36882TIP3 OH267219 1.511 1.280 8.117 0.2466 -1.0516 -0.1178 36882TIP3 H167220 1.554 1.341 8.058 -0.2421 -0.6787 -0.0965 36882TIP3 H267221 1.442 1.240 8.064 0.1810 -1.1414 0.0345 36883TIP3 OH267222 1.023 8.242 0.388 0.0775 0.1157 0.6081 36883TIP3 H167223 1.020 8.337 0.380 0.9981 0.0929 -0.2570 36883TIP3 H267224 0.946 8.211 0.341 -0.0967 0.4167 0.6890 36884TIP3 OH267225 9.085 6.874 11.206 -0.0742 -1.0078 -0.4617 36884TIP3 H167226 9.171 6.874 11.248 -0.4066 -1.4496 0.2355 36884TIP3 H267227 9.024 6.897 11.277 -0.3716 1.1650 -1.3217 36885TIP3 OH267228 11.002 5.573 9.399 0.2713 -0.5716 0.1929 36885TIP3 H167229 11.055 5.519 9.341 1.0255 -2.5631 2.5691 36885TIP3 H267230 11.059 5.647 9.422 0.3838 -0.3890 -0.6429 36886TIP3 OH267231 0.750 11.347 3.372 -0.0349 0.1417 -0.3417 36886TIP3 H167232 0.690 11.329 3.300 -0.1684 2.4491 -0.8851 36886TIP3 H267233 0.694 11.352 3.449 -0.2085 -0.0159 -0.4555 36887TIP3 OH267234 5.355 2.482 11.324 -0.3879 -0.6086 -0.1441 36887TIP3 H167235 5.449 2.479 11.305 -0.4552 -1.2156 -0.4075 36887TIP3 H267236 5.314 2.438 11.249 -0.9059 -0.0710 -0.1806 36888TIP3 OH267237 4.670 0.635 9.885 -0.6106 -0.8030 0.0649 36888TIP3 H167238 4.631 0.677 9.808 0.8647 -0.7095 -0.6791 36888TIP3 H267239 4.731 0.700 9.919 0.1586 -1.5461 0.1549 36889TIP3 OH267240 6.127 7.674 8.533 0.2304 -0.4777 -0.4603 36889TIP3 H167241 6.105 7.697 8.443 -0.5089 -0.0613 -0.1786 36889TIP3 H267242 6.119 7.756 8.582 -0.7959 -0.9788 0.2506 36890TIP3 OH267243 0.752 11.134 1.769 -0.6485 0.5676 -0.3286 36890TIP3 H167244 0.757 11.149 1.863 -0.4359 1.5211 -0.4801 36890TIP3 H267245 0.661 11.111 1.753 -0.7951 0.8738 0.0564 36891TIP3 OH267246 5.631 2.443 10.655 -0.3545 -0.1118 0.1298 36891TIP3 H167247 5.723 2.445 10.626 -1.1062 -1.5321 -2.7169 36891TIP3 H267248 5.616 2.351 10.678 -1.1778 0.0217 0.1426 36892TIP3 OH267249 10.214 8.610 10.862 -0.0532 0.2839 0.2856 36892TIP3 H167250 10.234 8.700 10.836 -0.3740 0.1610 -0.3935 36892TIP3 H267251 10.294 8.578 10.902 -0.1395 1.0915 1.1386 36893TIP3 OH267252 3.093 2.593 1.056 0.0795 0.3556 0.2480 36893TIP3 H167253 3.008 2.621 1.088 0.0731 0.0072 0.5410 36893TIP3 H267254 3.123 2.665 1.000 -1.1165 -0.2064 -1.1669 36894TIP3 OH267255 3.901 8.845 0.041 0.1720 0.6755 -0.3347 36894TIP3 H167256 3.950 8.909 -0.011 1.0056 1.4221 1.3026 36894TIP3 H267257 3.811 8.876 0.039 0.3501 1.1763 -0.6165 36895TIP3 OH267258 6.058 3.487 2.653 0.0704 0.0958 0.0437 36895TIP3 H167259 6.077 3.397 2.677 -1.3275 -0.7880 -1.9241 36895TIP3 H267260 5.994 3.481 2.582 -1.0483 2.6782 0.7101 36896TIP3 OH267261 10.081 4.776 10.560 0.2123 -0.3386 -0.2784 36896TIP3 H167262 10.059 4.814 10.475 -1.3568 -0.1767 0.1713 36896TIP3 H267263 10.176 4.763 10.557 0.3173 0.5786 -1.6752 36897TIP3 OH267264 2.115 2.559 3.681 -0.1330 -0.0381 -0.0776 36897TIP3 H167265 2.090 2.651 3.671 1.2391 0.4537 0.6723 36897TIP3 H267266 2.178 2.544 3.610 -1.3560 -0.8240 -1.0390 36898TIP3 OH267267 2.938 10.103 2.312 -1.0170 0.5061 0.3326 36898TIP3 H167268 2.948 10.008 2.308 2.0369 0.7044 0.7890 36898TIP3 H267269 2.951 10.133 2.222 4.4055 0.7448 0.8703 36899TIP3 OH267270 3.361 9.100 3.382 0.0753 0.0133 0.4124 36899TIP3 H167271 3.333 9.136 3.467 -0.6122 0.2485 0.0970 36899TIP3 H267272 3.298 9.136 3.319 0.5770 -0.1632 -0.2000 36900TIP3 OH267273 11.738 7.425 9.506 0.0781 1.1375 -0.0246 36900TIP3 H167274 11.754 7.388 9.593 0.2747 1.3270 0.0216 36900TIP3 H267275 11.763 7.355 9.445 0.8912 1.3534 0.0536 36901TIP3 OH267276 3.786 10.081 4.062 0.4303 -0.0415 0.0940 36901TIP3 H167277 3.774 10.108 4.153 0.1559 -2.2544 0.7647 36901TIP3 H267278 3.876 10.107 4.041 0.1338 1.4953 0.5866 36902TIP3 OH267279 5.843 7.936 9.413 -0.0883 -0.4402 0.1033 36902TIP3 H167280 5.763 7.965 9.456 -0.3817 0.3559 -0.9322 36902TIP3 H267281 5.912 7.993 9.448 -0.7859 2.2889 -2.5255 36903TIP3 OH267282 4.561 9.348 0.066 -0.7652 -0.2032 0.1396 36903TIP3 H167283 4.583 9.261 0.032 -0.7544 0.3864 -1.4332 36903TIP3 H267284 4.465 9.348 0.070 -1.0059 0.6729 -2.7862 36904TIP3 OH267285 3.321 8.189 10.977 0.5475 -0.3222 -0.2164 36904TIP3 H167286 3.263 8.140 10.918 -0.8402 0.0030 0.8252 36904TIP3 H267287 3.309 8.281 10.952 -0.8148 -0.0870 1.1697 36905TIP3 OH267288 4.698 9.188 8.354 0.7523 0.0970 0.3801 36905TIP3 H167289 4.738 9.126 8.415 1.3663 0.2282 0.1239 36905TIP3 H267290 4.752 9.267 8.362 0.1743 0.4896 0.4688 36906TIP3 OH267291 11.792 1.739 1.907 0.6614 0.1626 -0.5244 36906TIP3 H167292 11.711 1.725 1.858 0.3153 -0.5680 0.2330 36906TIP3 H267293 11.848 1.665 1.882 0.2359 -0.5858 0.6510 36907TIP3 OH267294 0.287 0.378 3.472 -0.2889 -0.0921 0.7237 36907TIP3 H167295 0.321 0.293 3.501 -0.2434 0.0115 0.9707 36907TIP3 H267296 0.196 0.379 3.503 -0.7020 -0.6018 -0.4036 36908TIP3 OH267297 5.858 5.783 10.627 -0.2995 0.1856 0.6817 36908TIP3 H167298 5.817 5.864 10.598 0.2744 -0.3318 -1.8283 36908TIP3 H267299 5.904 5.750 10.549 -0.9809 -2.8340 1.4177 36909TIP3 OH267300 5.328 8.980 1.617 -0.4221 0.0983 0.6146 36909TIP3 H167301 5.323 9.030 1.536 -0.6691 1.3388 1.3829 36909TIP3 H267302 5.239 8.982 1.652 -0.5904 -1.4293 0.3619 36910TIP3 OH267303 11.864 6.805 3.051 -0.0859 -0.2539 -0.5571 36910TIP3 H167304 11.796 6.780 2.989 -0.1428 0.4934 -0.8053 36910TIP3 H267305 11.946 6.776 3.010 -0.1630 -0.1749 -0.7671 36911TIP3 OH267306 9.179 6.861 -0.018 0.5951 0.0656 -0.1617 36911TIP3 H167307 9.143 6.937 0.027 -0.2666 0.1794 -0.9979 36911TIP3 H267308 9.191 6.795 0.050 -0.0462 0.4570 0.3402 36912TIP3 OH267309 3.814 9.654 10.605 -0.2578 0.1844 0.1020 36912TIP3 H167310 3.890 9.687 10.557 -0.0650 -0.7552 -0.2493 36912TIP3 H267311 3.852 9.610 10.682 -0.2832 -1.9269 -1.0162 36913TIP3 OH267312 4.680 6.764 3.589 0.2196 -0.2694 0.1304 36913TIP3 H167313 4.675 6.707 3.512 -0.0051 -1.0869 0.7372 36913TIP3 H267314 4.673 6.853 3.553 1.1285 -0.5833 -0.8834 36914TIP3 OH267315 11.032 10.144 10.751 0.0417 -0.3363 -0.1081 36914TIP3 H167316 11.071 10.164 10.665 -0.0716 2.7476 0.4731 36914TIP3 H267317 11.094 10.082 10.791 1.5382 0.3121 -1.3248 36915TIP3 OH267318 6.451 2.997 1.190 0.4126 0.4806 0.2576 36915TIP3 H167319 6.419 2.957 1.109 -0.8507 0.9183 0.5100 36915TIP3 H267320 6.530 3.044 1.164 0.3370 0.1509 -0.6101 36916TIP3 OH267321 3.286 1.959 12.928 0.2020 0.2835 -0.4377 36916TIP3 H167322 3.195 1.929 12.932 0.2242 0.1523 -0.8513 36916TIP3 H267323 3.325 1.932 13.011 0.2582 -0.9690 -0.8567 36917TIP3 OH267324 6.554 4.561 2.222 0.4961 0.7439 0.0579 36917TIP3 H167325 6.628 4.507 2.192 0.2733 -0.2253 1.1973 36917TIP3 H267326 6.514 4.510 2.292 -0.0668 2.1522 0.7998 36918TIP3 OH267327 7.766 10.911 2.410 -0.1196 -0.0376 -0.0897 36918TIP3 H167328 7.771 10.816 2.407 0.3799 0.0055 -1.1828 36918TIP3 H267329 7.857 10.940 2.397 -0.3751 0.5932 -0.5186 36919TIP3 OH267330 8.637 5.902 1.459 -0.2647 0.3843 0.0340 36919TIP3 H167331 8.663 5.810 1.452 1.1238 0.5409 2.0858 36919TIP3 H267332 8.566 5.902 1.522 -1.0345 0.6385 -0.8086 36920TIP3 OH267333 2.103 7.079 11.808 -0.1002 -0.0415 0.3407 36920TIP3 H167334 2.141 7.120 11.885 -0.2282 -0.7055 0.7679 36920TIP3 H267335 2.178 7.047 11.758 -0.0693 -1.6448 1.3481 36921TIP3 OH267336 10.940 6.419 11.393 -0.1428 0.4635 0.0848 36921TIP3 H167337 10.926 6.477 11.468 1.9481 -0.9426 1.6974 36921TIP3 H267338 10.900 6.336 11.418 2.4763 -0.7089 0.7261 36922TIP3 OH267339 6.032 8.669 1.602 -0.1361 0.1555 -0.2622 36922TIP3 H167340 6.035 8.579 1.570 -1.8041 0.7887 -2.4986 36922TIP3 H267341 5.973 8.666 1.677 -0.9515 -0.4754 -0.9149 36923TIP3 OH267342 5.606 5.228 10.321 -0.0581 0.2187 0.2667 36923TIP3 H167343 5.697 5.223 10.294 0.4997 0.9746 1.8516 36923TIP3 H267344 5.605 5.190 10.409 -0.5892 3.0485 1.6113 36924TIP3 OH267345 10.370 0.734 0.889 0.1174 0.9925 -0.2446 36924TIP3 H167346 10.343 0.703 0.802 -0.8374 -1.0994 0.7201 36924TIP3 H267347 10.458 0.699 0.901 0.3631 1.5210 -0.4501 36925TIP3 OH267348 3.385 8.847 7.796 -0.7728 -0.0172 -0.5947 36925TIP3 H167349 3.454 8.784 7.777 0.8286 0.7250 2.1334 36925TIP3 H267350 3.391 8.911 7.725 0.5687 -0.6194 -1.0675 36926TIP3 OH267351 8.301 5.141 11.262 -0.4046 -0.1765 0.0442 36926TIP3 H167352 8.372 5.111 11.318 0.0181 0.8036 0.0430 36926TIP3 H267353 8.252 5.203 11.317 0.5591 1.5276 -0.9185 36927TIP3 OH267354 3.755 8.377 2.665 -0.4854 0.2585 -0.1876 36927TIP3 H167355 3.830 8.365 2.723 0.0447 -1.2665 -1.1497 36927TIP3 H267356 3.793 8.410 2.583 -0.7922 -0.8740 -0.8072 36928TIP3 OH267357 0.622 5.470 9.823 0.2525 0.0289 0.4379 36928TIP3 H167358 0.552 5.424 9.868 -0.2631 0.6178 0.2472 36928TIP3 H267359 0.587 5.557 9.807 0.1671 -0.3331 -1.6426 36929TIP3 OH267360 3.357 2.769 3.996 -0.0763 -0.0911 0.0779 36929TIP3 H167361 3.384 2.689 3.952 -1.6385 -0.0620 -1.0289 36929TIP3 H267362 3.270 2.789 3.960 -0.4520 1.1940 1.5279 36930TIP3 OH267363 10.824 5.676 3.246 -0.3830 -0.6097 -0.2577 36930TIP3 H167364 10.799 5.589 3.280 -1.4148 0.5577 2.2573 36930TIP3 H267365 10.803 5.672 3.153 0.3621 -3.3100 -0.3887 36931TIP3 OH267366 10.348 7.745 1.845 -0.1690 0.4585 0.4595 36931TIP3 H167367 10.381 7.834 1.855 0.8181 0.1837 -0.2362 36931TIP3 H267368 10.266 7.755 1.797 -0.2814 1.0200 0.7594 36932TIP3 OH267369 7.684 4.714 11.438 0.2693 0.0810 1.0806 36932TIP3 H167370 7.771 4.675 11.427 1.0251 1.8066 0.4033 36932TIP3 H267371 7.701 4.809 11.439 -1.5943 0.4538 1.1138 36933TIP3 OH267372 7.267 11.181 12.688 0.4024 -0.4664 -1.0081 36933TIP3 H167373 7.255 11.130 12.608 -1.1100 0.1912 -1.2288 36933TIP3 H267374 7.203 11.144 12.749 0.1247 0.3664 -0.7834 36934TIP3 OH267375 3.205 5.903 12.080 -0.6282 0.6616 -0.6410 36934TIP3 H167376 3.251 5.932 12.158 -0.4724 2.5191 -1.3687 36934TIP3 H267377 3.273 5.861 12.027 0.1658 2.6994 -1.3633 36935TIP3 OH267378 6.578 6.202 9.553 0.3233 -0.2884 -0.5530 36935TIP3 H167379 6.557 6.169 9.640 -2.2226 2.1641 -0.0978 36935TIP3 H267380 6.615 6.289 9.568 -0.9094 0.5142 -1.8938 36936TIP3 OH267381 3.246 11.677 4.260 0.0207 0.2880 0.3242 36936TIP3 H167382 3.220 11.757 4.213 -1.1215 0.1860 0.7471 36936TIP3 H267383 3.219 11.693 4.350 -3.1332 -1.7350 -0.0976 36937TIP3 OH267384 5.269 2.250 5.332 -0.0851 -0.0565 0.4451 36937TIP3 H167385 5.358 2.220 5.315 0.1121 -0.7247 2.3787 36937TIP3 H267386 5.229 2.257 5.245 1.8735 0.4097 -0.4760 36938TIP3 OH267387 10.808 9.960 9.749 0.5346 0.5511 -0.5938 36938TIP3 H167388 10.900 9.936 9.735 0.2701 0.2337 -2.0073 36938TIP3 H267389 10.800 10.046 9.709 0.2222 0.5955 -0.4352 36939TIP3 OH267390 8.938 0.399 0.009 0.3567 -0.2708 0.5254 36939TIP3 H167391 8.892 0.321 0.041 0.1162 -0.2676 0.1861 36939TIP3 H267392 9.030 0.383 0.032 0.4302 -0.9989 -0.2010 36940TIP3 OH267393 1.657 1.954 1.868 0.3847 -0.4649 0.0185 36940TIP3 H167394 1.623 1.932 1.782 -0.0284 -1.5987 0.4454 36940TIP3 H267395 1.751 1.966 1.856 0.4167 -1.2157 -0.4800 36941TIP3 OH267396 0.244 5.615 9.039 0.1043 0.4207 -0.3817 36941TIP3 H167397 0.151 5.607 9.059 0.3319 -0.6523 0.3219 36941TIP3 H267398 0.248 5.684 8.972 -1.0923 1.1477 0.2543 36942TIP3 OH267399 5.235 7.176 9.596 -0.0779 0.5304 -0.9054 36942TIP3 H167400 5.306 7.219 9.548 0.6354 1.5929 1.0205 36942TIP3 H267401 5.248 7.202 9.687 -0.6582 -2.3645 0.1200 36943TIP3 OH267402 3.944 5.586 8.788 -0.0096 -0.3734 0.1791 36943TIP3 H167403 4.036 5.584 8.815 0.6131 -0.8075 -1.8000 36943TIP3 H267404 3.945 5.632 8.704 -1.9395 1.6676 1.1862 36944TIP3 OH267405 2.066 6.921 2.142 -0.4087 -0.4419 -0.4656 36944TIP3 H167406 2.006 6.973 2.195 0.2924 2.1548 -2.0157 36944TIP3 H267407 2.010 6.860 2.095 -1.6148 0.5560 -0.3777 36945TIP3 OH267408 4.439 4.652 0.868 0.0208 0.5228 -0.1218 36945TIP3 H167409 4.458 4.745 0.875 -1.1645 0.6838 1.8401 36945TIP3 H267410 4.506 4.618 0.808 1.6443 2.2913 0.5758 36946TIP3 OH267411 1.646 0.337 3.958 0.5136 0.1563 0.1196 36946TIP3 H167412 1.607 0.391 4.027 1.7311 1.2811 -0.0229 36946TIP3 H267413 1.632 0.387 3.878 1.6562 0.2870 -0.0155 36947TIP3 OH267414 6.457 2.906 5.065 -0.9656 0.4662 0.3843 36947TIP3 H167415 6.536 2.874 5.022 -2.3552 -1.0019 -1.2033 36947TIP3 H267416 6.464 2.873 5.155 1.6707 3.0510 1.2963 36948TIP3 OH267417 8.850 5.777 11.566 -0.6059 -0.0035 -0.0858 36948TIP3 H167418 8.914 5.716 11.530 -0.0719 -0.1888 1.1280 36948TIP3 H267419 8.766 5.742 11.539 -0.4329 -2.3163 1.9687 36949TIP3 OH267420 10.495 4.098 12.958 -0.2074 -0.1083 -0.3227 36949TIP3 H167421 10.458 4.052 12.882 -0.7338 -0.8105 0.3495 36949TIP3 H267422 10.589 4.085 12.950 -0.1795 0.6201 -1.3621 36950TIP3 OH267423 2.720 4.951 2.662 -0.1918 -0.4167 -0.3750 36950TIP3 H167424 2.694 4.891 2.732 2.5761 -1.1611 0.1500 36950TIP3 H267425 2.709 4.901 2.581 -1.5856 -0.2201 -0.3241 36951TIP3 OH267426 6.325 3.849 1.908 -0.4988 0.6763 -0.0635 36951TIP3 H167427 6.374 3.767 1.904 -1.3100 0.0741 1.5526 36951TIP3 H267428 6.262 3.843 1.836 -0.2469 0.0793 -0.2406 36952TIP3 OH267429 4.969 7.411 11.492 -0.4480 0.0131 0.2141 36952TIP3 H167430 4.919 7.479 11.446 -0.0608 -0.7252 -1.3640 36952TIP3 H267431 5.037 7.386 11.430 0.0256 -1.1161 1.1668 36953TIP3 OH267432 10.665 0.359 0.738 -0.8547 -0.3233 0.1496 36953TIP3 H167433 10.633 0.313 0.660 -1.0287 0.9452 -0.5537 36953TIP3 H267434 10.670 0.450 0.711 -1.3996 0.2198 1.7898 36954TIP3 OH267435 8.455 8.084 1.728 -0.3885 0.3674 -0.6101 36954TIP3 H167436 8.494 8.170 1.745 -0.0913 0.4146 -1.4937 36954TIP3 H267437 8.530 8.026 1.715 -0.5764 -0.1256 0.3828 36955TIP3 OH267438 9.007 5.230 10.748 0.1587 0.0696 -0.0820 36955TIP3 H167439 9.086 5.177 10.739 -0.1644 -0.1303 -2.1640 36955TIP3 H267440 9.018 5.300 10.684 -1.8299 -0.6140 -1.2513 36956TIP3 OH267441 8.335 1.574 9.162 0.3859 -0.1557 0.3841 36956TIP3 H167442 8.422 1.573 9.122 -0.6560 -1.5473 -2.0591 36956TIP3 H267443 8.287 1.505 9.116 -2.0434 0.5977 1.6312 36957TIP3 OH267444 8.954 1.870 3.348 -0.8001 -0.2874 -0.1229 36957TIP3 H167445 8.949 1.843 3.257 1.1773 0.4141 -0.4873 36957TIP3 H267446 9.031 1.826 3.383 -0.3204 1.0646 0.6085 36958TIP3 OH267447 1.657 7.862 8.638 -0.0986 -0.0876 0.3646 36958TIP3 H167448 1.601 7.922 8.589 -1.6072 0.4630 2.6011 36958TIP3 H267449 1.743 7.904 8.638 -0.9321 1.7101 1.1745 36959TIP3 OH267450 4.105 10.899 10.086 0.3684 1.0532 -0.6591 36959TIP3 H167451 4.111 10.921 10.178 1.6722 -0.1000 -0.4231 36959TIP3 H267452 4.043 10.825 10.083 -0.8785 2.0697 -0.9362 36960TIP3 OH267453 0.615 6.796 4.569 0.6441 -0.0262 -0.4001 36960TIP3 H167454 0.663 6.865 4.615 1.4819 -0.7792 -0.1129 36960TIP3 H267455 0.551 6.843 4.515 2.5427 1.1185 -1.7927 36961TIP3 OH267456 10.435 6.146 4.775 0.6849 -0.5015 -0.2301 36961TIP3 H167457 10.475 6.061 4.791 -0.4101 -0.9581 0.1034 36961TIP3 H267458 10.498 6.209 4.812 1.4287 -1.1574 -0.3521 36962TIP3 OH267459 9.680 11.195 11.277 0.2257 0.1022 0.0914 36962TIP3 H167460 9.617 11.267 11.273 -0.7087 -0.7358 -1.8274 36962TIP3 H267461 9.765 11.238 11.279 -0.3270 1.2627 -0.2627 36963TIP3 OH267462 7.316 11.039 12.276 0.2018 -0.1162 -1.2459 36963TIP3 H167463 7.362 10.974 12.223 0.5128 -1.1525 0.2426 36963TIP3 H267464 7.239 10.993 12.309 0.7601 0.0174 0.3559 36964TIP3 OH267465 11.106 4.959 9.316 -0.3998 1.0584 -0.0786 36964TIP3 H167466 11.050 5.026 9.277 1.0574 2.4836 0.1662 36964TIP3 H267467 11.070 4.945 9.404 -0.4396 1.8989 0.0490 36965TIP3 OH267468 8.665 3.621 12.254 0.2560 0.0378 0.1335 36965TIP3 H167469 8.753 3.614 12.290 0.5888 -0.0153 -0.6750 36965TIP3 H267470 8.624 3.537 12.273 0.5463 -0.1157 0.0828 36966TIP3 OH267471 3.744 0.137 11.727 0.2012 -0.0856 -0.1229 36966TIP3 H167472 3.677 0.182 11.675 0.8722 0.0140 -0.9156 36966TIP3 H267473 3.761 0.055 11.680 -0.7973 -1.0672 1.1520 36967TIP3 OH267474 1.480 5.837 0.335 0.0066 -1.4684 0.1974 36967TIP3 H167475 1.554 5.782 0.361 1.4129 0.8763 1.4429 36967TIP3 H267476 1.434 5.855 0.417 -0.4487 -0.8071 -0.1965 36968TIP3 OH267477 3.857 1.675 3.835 -0.1479 0.3219 -0.5285 36968TIP3 H167478 3.903 1.608 3.783 -0.7823 -1.0694 0.6385 36968TIP3 H267479 3.786 1.704 3.778 0.6914 0.7006 -1.4101 36969TIP3 OH267480 3.910 4.625 0.767 -0.3532 -0.4068 0.4893 36969TIP3 H167481 3.833 4.614 0.711 0.1948 -1.5731 -0.0809 36969TIP3 H267482 3.969 4.680 0.715 -0.8240 0.5652 0.9655 36970TIP3 OH267483 0.252 6.225 2.826 -0.1533 -0.0098 0.0939 36970TIP3 H167484 0.269 6.318 2.838 0.5152 0.1181 -1.5625 36970TIP3 H267485 0.289 6.205 2.740 -1.5131 -1.4931 -0.1925 36971TIP3 OH267486 0.608 2.745 0.647 0.3382 0.4200 0.6614 36971TIP3 H167487 0.581 2.684 0.579 -0.3152 1.1841 0.2034 36971TIP3 H267488 0.687 2.708 0.684 0.0619 -0.5945 0.2637 36972TIP3 OH267489 6.347 8.147 4.089 -0.1110 -0.3692 0.3454 36972TIP3 H167490 6.258 8.174 4.066 -0.0167 0.5417 1.0016 36972TIP3 H267491 6.348 8.053 4.073 -0.1214 0.1071 -3.1209 36973TIP3 OH267492 10.429 11.476 10.067 -0.6995 -0.7008 0.4241 36973TIP3 H167493 10.471 11.397 10.099 -1.0872 -1.6778 -1.3493 36973TIP3 H267494 10.350 11.445 10.022 -0.8026 0.6735 -0.4146 36974TIP3 OH267495 7.902 7.958 4.273 0.2116 -0.1220 -0.0624 36974TIP3 H167496 7.818 7.923 4.244 0.6634 -0.6693 -0.7327 36974TIP3 H267497 7.958 7.882 4.284 0.8512 0.2893 -0.3822 36975TIP3 OH267498 7.995 8.366 10.633 0.0760 -0.1250 0.1730 36975TIP3 H167499 8.032 8.366 10.544 1.8351 -1.4380 0.8237 36975TIP3 H267500 7.928 8.298 10.631 0.3441 -0.3870 -0.0926 36976TIP3 OH267501 11.632 2.414 2.081 -0.3480 0.7546 0.3904 36976TIP3 H167502 11.586 2.333 2.057 0.4900 -0.0726 1.4932 36976TIP3 H267503 11.633 2.414 2.176 1.7089 0.8751 0.3935 36977TIP3 OH267504 3.254 9.236 10.947 0.1535 0.1437 -0.4196 36977TIP3 H167505 3.277 9.156 10.900 -1.1136 0.1852 -1.1376 36977TIP3 H267506 3.161 9.250 10.929 -0.1578 0.6915 1.3284 36978TIP3 OH267507 2.997 1.780 9.853 -0.2134 0.1455 -0.4574 36978TIP3 H167508 2.957 1.780 9.766 -0.0244 2.6587 -0.6127 36978TIP3 H267509 3.075 1.725 9.844 -1.2602 -1.2360 -1.3180 36979TIP3 OH267510 1.798 5.514 1.702 -0.6937 -0.1870 0.6142 36979TIP3 H167511 1.820 5.465 1.782 0.6784 -0.5059 0.0692 36979TIP3 H267512 1.790 5.605 1.731 -0.4747 -0.3373 1.1615 36980TIP3 OH267513 11.702 1.681 4.335 -0.8132 0.1586 0.2126 36980TIP3 H167514 11.643 1.608 4.317 -1.0341 0.2867 0.4131 36980TIP3 H267515 11.702 1.690 4.430 0.4769 -0.6075 0.2916 36981TIP3 OH267516 9.657 9.175 11.670 0.2056 -0.2617 0.0249 36981TIP3 H167517 9.708 9.130 11.738 -0.1531 -0.3930 0.2083 36981TIP3 H267518 9.702 9.154 11.589 2.5122 2.3873 0.4505 36982TIP3 OH267519 8.735 10.219 4.170 0.3027 0.5229 0.3530 36982TIP3 H167520 8.807 10.192 4.226 0.7981 0.7748 -0.1602 36982TIP3 H267521 8.659 10.221 4.229 0.4811 -0.8302 0.6607 36983TIP3 OH267522 1.004 1.121 3.736 0.0199 0.1007 -0.2763 36983TIP3 H167523 1.090 1.084 3.715 0.9186 0.9527 1.6219 36983TIP3 H267524 0.987 1.093 3.826 -1.8296 -0.2414 -0.6863 36984TIP3 OH267525 6.439 0.872 8.780 0.9966 -0.4092 -0.0673 36984TIP3 H167526 6.522 0.883 8.733 1.2410 -0.8549 0.2551 36984TIP3 H267527 6.445 0.936 8.852 -0.0002 1.3312 -1.4482 36985TIP3 OH267528 10.848 7.372 0.462 -0.0789 -0.1778 0.1916 36985TIP3 H167529 10.864 7.391 0.369 0.1194 -0.7498 0.0991 36985TIP3 H267530 10.768 7.320 0.462 0.6976 -1.4228 0.1879 36986TIP3 OH267531 11.060 6.439 10.670 0.0024 0.0019 0.3083 36986TIP3 H167532 11.135 6.444 10.611 -0.4560 -2.2334 -0.5551 36986TIP3 H267533 11.068 6.353 10.713 -0.1333 1.1997 2.9385 36987TIP3 OH267534 4.725 3.889 12.099 0.6181 1.0599 0.5845 36987TIP3 H167535 4.783 3.871 12.025 0.0588 0.8468 0.1921 36987TIP3 H267536 4.776 3.865 12.176 0.0337 -2.0241 0.1452 36988TIP3 OH267537 7.786 5.275 9.914 -0.2485 -0.0413 -0.2499 36988TIP3 H167538 7.814 5.357 9.956 -0.4073 0.4313 -1.0347 36988TIP3 H267539 7.863 5.246 9.865 0.3819 -1.3312 1.4343 36989TIP3 OH267540 2.868 7.435 1.844 0.0283 0.2925 -0.7811 36989TIP3 H167541 2.955 7.432 1.886 0.1947 -0.9258 -1.1734 36989TIP3 H267542 2.822 7.359 1.881 -0.8737 0.9159 -0.5995 36990TIP3 OH267543 9.132 11.208 1.039 0.0902 0.3230 -0.1483 36990TIP3 H167544 9.227 11.193 1.032 0.1457 0.0358 1.0080 36990TIP3 H267545 9.117 11.224 1.132 -1.3376 -2.2606 0.1739 36991TIP3 OH267546 8.508 9.598 2.238 -0.0175 0.2271 0.0460 36991TIP3 H167547 8.478 9.665 2.300 0.0621 -1.4094 1.9708 36991TIP3 H267548 8.436 9.587 2.177 0.2161 2.4746 -0.7184 36992TIP3 OH267549 4.189 3.671 8.264 0.0408 -0.5240 -0.2973 36992TIP3 H167550 4.155 3.678 8.174 -0.1395 -1.2724 -0.2946 36992TIP3 H267551 4.277 3.708 8.259 -0.7124 1.4028 -0.3243 36993TIP3 OH267552 2.538 9.290 10.168 -0.0910 0.4797 -0.0828 36993TIP3 H167553 2.621 9.335 10.154 -0.3446 1.0377 0.2116 36993TIP3 H267554 2.471 9.357 10.159 -0.6493 -0.2530 -1.9305 36994TIP3 OH267555 3.606 3.511 9.591 0.1671 0.0974 0.2672 36994TIP3 H167556 3.626 3.603 9.610 1.7491 0.1482 -1.3980 36994TIP3 H267557 3.519 3.498 9.627 0.2914 1.9879 1.3818 36995TIP3 OH267558 2.869 9.382 8.833 -0.0085 -0.6492 0.1732 36995TIP3 H167559 2.787 9.430 8.820 -0.0513 -0.6005 0.5986 36995TIP3 H267560 2.864 9.310 8.771 0.0071 -0.1667 -0.4027 36996TIP3 OH267561 1.651 8.334 3.294 -0.5656 0.2662 -0.4678 36996TIP3 H167562 1.741 8.315 3.267 -0.6251 -0.1312 -0.3983 36996TIP3 H267563 1.602 8.254 3.273 -1.0502 0.7246 -1.1518 36997TIP3 OH267564 9.927 10.263 12.586 -0.2005 0.0649 -0.0950 36997TIP3 H167565 9.888 10.218 12.661 2.5331 0.7939 1.9070 36997TIP3 H267566 9.918 10.200 12.514 -0.0556 -2.0268 1.6239 36998TIP3 OH267567 0.337 0.953 1.886 0.4457 0.2003 -0.1152 36998TIP3 H167568 0.407 1.013 1.861 -0.9003 1.5840 -0.7572 36998TIP3 H267569 0.256 1.003 1.873 -0.6488 -1.1027 1.2394 36999TIP3 OH267570 1.574 6.804 11.814 0.0681 0.0216 0.1098 36999TIP3 H167571 1.667 6.827 11.820 0.1258 -0.1643 -0.0727 36999TIP3 H267572 1.528 6.885 11.838 0.2790 -0.1555 1.1991 37000TIP3 OH267573 5.552 9.034 0.504 0.0938 0.4661 -0.2101 37000TIP3 H167574 5.597 9.015 0.586 -1.1397 -4.8770 -0.3874 37000TIP3 H267575 5.460 9.037 0.527 -0.1215 1.1935 -1.1304 37001TIP3 OH267576 9.368 4.796 12.930 -0.9479 0.0996 -0.4295 37001TIP3 H167577 9.461 4.818 12.921 -0.7718 -0.2457 0.4150 37001TIP3 H267578 9.330 4.814 12.844 0.0053 -0.2599 -0.9383 37002TIP3 OH267579 3.398 5.049 1.758 -0.3554 0.5520 -0.6840 37002TIP3 H167580 3.402 5.057 1.663 -0.5686 0.7521 -0.6778 37002TIP3 H267581 3.342 5.122 1.786 0.1319 0.8053 -0.3604 37003TIP3 OH267582 8.449 9.885 3.964 -0.4273 0.3224 0.3983 37003TIP3 H167583 8.493 9.828 3.901 0.8452 3.4497 -1.8429 37003TIP3 H267584 8.487 9.861 4.048 2.2308 -0.2182 -0.8404 37004TIP3 OH267585 0.363 8.717 10.084 0.0066 0.3292 0.0348 37004TIP3 H167586 0.327 8.631 10.062 1.5385 -0.2303 -0.3696 37004TIP3 H267587 0.366 8.718 10.180 1.2352 -0.6303 0.0275 37005TIP3 OH267588 7.231 8.398 4.837 -0.4743 1.1557 0.1088 37005TIP3 H167589 7.315 8.408 4.882 -0.5321 -0.7665 0.7405 37005TIP3 H267590 7.171 8.456 4.884 -0.0496 0.7319 1.1957 37006TIP3 OH267591 1.857 8.709 3.417 -0.5983 0.6570 0.2995 37006TIP3 H167592 1.849 8.801 3.391 0.9816 0.3296 -1.4879 37006TIP3 H267593 1.831 8.659 3.339 1.0562 -0.3792 0.3693 37007TIP3 OH267594 0.686 4.391 8.898 0.6768 0.1917 -0.5096 37007TIP3 H167595 0.597 4.357 8.901 0.7467 -0.2954 -2.5971 37007TIP3 H267596 0.734 4.339 8.962 -0.5338 0.5429 0.7281 37008TIP3 OH267597 9.559 3.278 12.447 -0.5652 -0.3252 0.2361 37008TIP3 H167598 9.581 3.196 12.404 -2.8833 -1.5276 1.1364 37008TIP3 H267599 9.573 3.260 12.540 0.0704 0.7314 0.3567 37009TIP3 OH267600 11.675 5.295 0.413 -0.3245 -0.1338 -0.6948 37009TIP3 H167601 11.732 5.302 0.490 -0.1375 0.5099 -0.8892 37009TIP3 H267602 11.714 5.354 0.348 -1.9244 1.3629 -0.3811 37010TIP3 OH267603 8.187 4.431 1.709 0.7285 -0.6454 0.3766 37010TIP3 H167604 8.256 4.383 1.663 1.6141 0.6955 0.2208 37010TIP3 H267605 8.137 4.474 1.640 0.2429 -0.9561 0.5317 37011TIP3 OH267606 2.556 4.318 1.510 -0.1985 0.3634 -0.4589 37011TIP3 H167607 2.577 4.381 1.579 -0.7634 -0.7195 0.7337 37011TIP3 H267608 2.547 4.234 1.556 -1.3605 -0.2441 -1.7301 37012TIP3 OH267609 0.694 1.389 12.154 0.2093 -0.2577 -0.2345 37012TIP3 H167610 0.779 1.348 12.170 -0.6510 -1.8007 0.6038 37012TIP3 H267611 0.675 1.436 12.235 -1.0397 -2.3932 0.7922 37013TIP3 OH267612 0.297 7.391 0.820 0.1141 0.3548 -0.0688 37013TIP3 H167613 0.353 7.325 0.779 0.9065 -0.1156 1.6754 37013TIP3 H267614 0.212 7.348 0.830 0.6857 -0.5360 1.2629 37014TIP3 OH267615 0.574 5.871 3.825 0.4644 0.2523 0.1994 37014TIP3 H167616 0.646 5.829 3.778 -0.0040 1.0926 -1.3289 37014TIP3 H267617 0.514 5.799 3.846 1.2657 -0.3095 0.6307 37015TIP3 OH267618 10.147 2.700 8.702 -0.0468 0.2922 0.0215 37015TIP3 H167619 10.176 2.743 8.621 -1.1631 0.2280 -0.4325 37015TIP3 H267620 10.135 2.771 8.764 -1.4812 0.6176 -0.5987 37016TIP3 OH267621 4.798 6.872 10.578 0.3417 -0.6237 -0.3050 37016TIP3 H167622 4.889 6.863 10.550 -0.7518 -2.1435 -4.1029 37016TIP3 H267623 4.773 6.785 10.608 0.0661 -0.2641 0.5350 37017TIP3 OH267624 5.151 2.912 12.476 -0.1016 0.1605 0.1006 37017TIP3 H167625 5.156 2.975 12.548 0.7774 0.6433 -0.3643 37017TIP3 H267626 5.062 2.921 12.442 -0.8196 -0.7008 1.6707 37018TIP3 OH267627 9.144 9.944 11.106 -0.0582 0.8152 -1.0609 37018TIP3 H167628 9.126 10.036 11.124 0.2644 0.5989 0.4759 37018TIP3 H267629 9.239 9.939 11.095 0.2083 0.3476 1.0802 37019TIP3 OH267630 0.888 6.192 2.672 -0.0596 0.1111 -0.4677 37019TIP3 H167631 0.822 6.138 2.715 -1.0564 2.3617 1.0044 37019TIP3 H267632 0.970 6.169 2.716 -0.7993 1.1614 1.5599 37020TIP3 OH267633 4.414 6.345 9.229 -0.3737 -0.0872 0.4250 37020TIP3 H167634 4.426 6.402 9.153 -2.5328 1.4790 1.1488 37020TIP3 H267635 4.497 6.299 9.238 0.7685 1.4630 -1.4304 37021TIP3 OH267636 7.044 10.408 0.414 0.1271 0.4553 -0.2632 37021TIP3 H167637 7.125 10.413 0.466 1.1013 2.2799 -1.8319 37021TIP3 H267638 7.064 10.346 0.344 -1.1574 -1.9370 1.3578 37022TIP3 OH267639 1.645 4.778 0.546 -0.3405 -0.1234 0.0268 37022TIP3 H167640 1.691 4.716 0.602 1.3875 0.5466 -0.5666 37022TIP3 H267641 1.600 4.837 0.607 1.1375 0.3213 0.7365 37023TIP3 OH267642 6.375 5.733 0.580 -0.1931 0.8066 -0.4110 37023TIP3 H167643 6.452 5.743 0.636 0.3783 0.1267 -1.0508 37023TIP3 H267644 6.407 5.751 0.492 -0.1634 -1.7487 -1.0209 37024TIP3 OH267645 8.668 2.475 4.226 -0.2605 -0.1708 0.0316 37024TIP3 H167646 8.729 2.530 4.274 0.2023 1.8020 -2.5885 37024TIP3 H267647 8.720 2.399 4.198 0.6929 0.8236 -1.0133 37025TIP3 OH267648 1.816 3.054 3.062 -0.5754 0.1884 -0.1666 37025TIP3 H167649 1.911 3.056 3.071 -0.5055 -0.0772 -0.7721 37025TIP3 H267650 1.801 3.065 2.968 -1.0434 -2.0141 -0.4048 37026TIP3 OH267651 8.275 5.580 0.688 -0.6138 -0.3364 0.0834 37026TIP3 H167652 8.302 5.611 0.602 1.3561 -0.5715 0.5775 37026TIP3 H267653 8.312 5.492 0.694 2.0240 0.7838 2.3199 37027TIP3 OH267654 10.919 2.104 9.602 0.0335 0.1440 -0.2506 37027TIP3 H167655 10.954 2.059 9.678 2.3160 2.4818 0.2099 37027TIP3 H267656 10.846 2.156 9.636 -0.6330 -0.7830 -0.2144 37028TIP3 OH267657 4.121 3.199 3.802 -0.2742 -0.5449 0.2502 37028TIP3 H167658 4.038 3.197 3.754 -1.1812 0.4931 1.6952 37028TIP3 H267659 4.188 3.203 3.734 -1.4731 -0.0371 -0.9416 37029TIP3 OH267660 2.455 7.047 4.499 -0.3202 -0.2583 -0.4825 37029TIP3 H167661 2.399 7.029 4.423 1.0166 -2.1800 -1.0791 37029TIP3 H267662 2.459 7.142 4.504 -0.3586 -0.0767 -2.9098 37030TIP3 OH267663 7.783 9.085 11.538 0.5004 0.5241 0.3700 37030TIP3 H167664 7.821 9.172 11.529 1.2340 0.1897 0.1348 37030TIP3 H267665 7.857 9.025 11.525 0.4112 -0.1087 2.4256 37031TIP3 OH267666 6.320 11.307 9.172 0.1155 -1.2714 0.2222 37031TIP3 H167667 6.372 11.245 9.223 -0.9028 -1.5713 0.9327 37031TIP3 H267668 6.361 11.392 9.188 0.6065 -1.5517 0.4639 37032TIP3 OH267669 11.162 10.824 8.005 -0.2712 0.1659 0.4618 37032TIP3 H167670 11.091 10.885 8.026 0.7863 1.6065 0.0012 37032TIP3 H267671 11.135 10.783 7.923 -0.4401 0.9565 0.1082 37033TIP3 OH267672 9.711 9.849 9.370 -0.3399 -0.4502 0.2272 37033TIP3 H167673 9.654 9.772 9.371 1.1841 -1.6235 0.7658 37033TIP3 H267674 9.741 9.856 9.279 -0.3847 -0.5634 0.2043 37034TIP3 OH267675 9.080 2.332 10.981 0.3794 0.4909 -0.6953 37034TIP3 H167676 9.091 2.255 11.037 -0.4185 -0.1260 -1.3783 37034TIP3 H267677 8.995 2.367 11.005 0.3291 0.6179 -1.0556 37035TIP3 OH267678 4.265 9.334 2.803 -0.2614 -0.1249 -0.1108 37035TIP3 H167679 4.326 9.401 2.774 0.7021 -0.0079 2.0183 37035TIP3 H267680 4.320 9.257 2.822 -1.1090 -0.9015 -0.7008 37036TIP3 OH267681 7.509 11.524 11.981 -0.5304 0.0015 -0.2944 37036TIP3 H167682 7.489 11.530 12.074 -0.1920 0.3774 -0.2438 37036TIP3 H267683 7.442 11.466 11.946 -0.6680 -0.1332 0.1815 37037TIP3 OH267684 0.370 4.283 3.211 0.4956 0.5465 -0.3007 37037TIP3 H167685 0.448 4.313 3.164 1.0090 0.4123 0.4568 37037TIP3 H267686 0.400 4.267 3.300 0.0010 -1.1954 -0.4172 37038TIP3 OH267687 -0.013 0.927 12.404 -0.0529 0.3520 0.3926 37038TIP3 H167688 0.039 0.930 12.484 1.4528 -0.1482 -0.5285 37038TIP3 H267689 0.029 0.991 12.346 0.6204 -1.2325 -0.9585 37039TIP3 OH267690 5.726 5.175 8.912 -0.9249 -0.1902 -0.0366 37039TIP3 H167691 5.735 5.238 8.840 1.0168 0.1748 0.4813 37039TIP3 H267692 5.755 5.223 8.990 -0.4834 -1.3795 0.5551 37040TIP3 OH267693 7.926 5.789 11.696 0.1661 0.1356 0.7513 37040TIP3 H167694 7.909 5.882 11.683 2.6125 0.7723 1.4496 37040TIP3 H267695 7.952 5.757 11.609 -0.7824 0.0695 0.4874 37041TIP3 OH267696 5.766 9.519 9.619 -0.0149 0.3650 -0.1625 37041TIP3 H167697 5.750 9.532 9.713 0.4510 0.5124 -0.1042 37041TIP3 H267698 5.835 9.454 9.615 1.8395 2.2401 -0.3299 37042TIP3 OH267699 0.228 5.031 9.062 -0.0409 -0.3601 -0.1609 37042TIP3 H167700 0.232 5.011 8.968 0.7396 -1.9898 0.1925 37042TIP3 H267701 0.144 4.995 9.090 0.0703 -0.5589 -0.0846 37043TIP3 OH267702 8.162 0.458 10.409 -0.5361 -0.7675 0.2039 37043TIP3 H167703 8.099 0.387 10.418 -1.3234 -0.1831 -0.5542 37043TIP3 H267704 8.110 0.537 10.414 0.4195 -0.1981 1.7585 37044TIP3 OH267705 5.863 8.954 9.602 -0.2681 -0.0328 -0.6779 37044TIP3 H167706 5.938 8.993 9.648 -0.8471 -0.4283 0.6228 37044TIP3 H267707 5.859 8.864 9.634 -1.5147 0.0816 -0.4639 37045TIP3 OH267708 8.136 0.523 11.116 -0.0526 -0.3795 0.0697 37045TIP3 H167709 8.051 0.537 11.158 0.2028 2.6510 -0.2309 37045TIP3 H267710 8.114 0.497 11.027 -0.5855 -2.0676 0.6406 37046TIP3 OH267711 10.540 3.152 11.823 0.3867 0.0493 -0.6704 37046TIP3 H167712 10.530 3.061 11.850 0.6513 -0.1601 -1.2799 37046TIP3 H267713 10.562 3.198 11.904 0.4850 -0.4637 -0.3996 37047TIP3 OH267714 2.788 6.241 0.896 0.9701 0.5367 0.2690 37047TIP3 H167715 2.707 6.257 0.944 0.6519 -0.3758 0.0528 37047TIP3 H267716 2.791 6.312 0.831 1.0893 1.4079 1.1906 37048TIP3 OH267717 4.779 10.283 2.121 0.4817 0.0736 -0.2043 37048TIP3 H167718 4.769 10.368 2.164 -1.8299 0.0116 -0.5357 37048TIP3 H267719 4.802 10.305 2.031 -0.7688 0.3966 -0.4608 37049TIP3 OH267720 2.228 0.331 4.378 0.6654 0.5557 -0.5451 37049TIP3 H167721 2.205 0.300 4.465 -0.2914 1.8504 -0.2999 37049TIP3 H267722 2.244 0.251 4.327 2.9715 -0.2159 1.2127 37050TIP3 OH267723 11.803 7.481 10.210 -0.0288 -0.2074 0.6779 37050TIP3 H167724 11.800 7.494 10.305 -2.4696 0.5187 0.5559 37050TIP3 H267725 11.828 7.389 10.200 -1.0170 -0.6649 2.0693 37051TIP3 OH267726 10.083 5.219 11.575 -0.3052 0.5992 0.0441 37051TIP3 H167727 10.128 5.234 11.492 -2.0483 0.4186 -0.9948 37051TIP3 H267728 10.015 5.287 11.578 -1.4311 -0.4892 0.4088 37052TIP3 OH267729 2.453 2.624 8.677 -0.0610 -0.5641 0.2555 37052TIP3 H167730 2.376 2.606 8.624 -0.6465 0.0785 0.8607 37052TIP3 H267731 2.501 2.541 8.679 -0.1600 -0.6727 -1.0367 37053TIP3 OH267732 10.604 10.828 2.730 0.3054 0.6731 -0.0041 37053TIP3 H167733 10.684 10.875 2.754 0.7875 -0.1701 0.0587 37053TIP3 H267734 10.550 10.830 2.810 0.2534 1.2432 -0.0473 37054TIP3 OH267735 5.263 7.968 10.735 0.0729 -0.0902 -0.2119 37054TIP3 H167736 5.355 7.996 10.737 0.2296 -0.6131 0.3390 37054TIP3 H267737 5.213 8.050 10.734 0.5376 0.2059 0.2583 37055TIP3 OH267738 3.375 1.342 11.833 -0.6531 -0.4122 -0.1075 37055TIP3 H167739 3.415 1.404 11.772 -2.1604 0.3240 -0.4039 37055TIP3 H267740 3.448 1.305 11.882 0.2453 2.4621 0.8948 37056TIP3 OH267741 1.329 8.347 3.844 -0.1933 -0.6845 0.1200 37056TIP3 H167742 1.246 8.304 3.862 0.2707 -1.7152 -0.1290 37056TIP3 H267743 1.330 8.357 3.748 -0.6882 0.7146 0.2387 37057TIP3 OH267744 3.370 5.529 3.938 0.0378 0.8143 -0.1707 37057TIP3 H167745 3.443 5.471 3.963 -1.2725 -0.4331 0.9395 37057TIP3 H267746 3.409 5.590 3.875 2.2249 0.6706 0.9274 37058TIP3 OH267747 0.202 6.862 9.680 -0.3929 -0.0420 -0.2564 37058TIP3 H167748 0.280 6.807 9.679 -1.1051 -1.1804 1.5571 37058TIP3 H267749 0.232 6.947 9.650 2.2332 0.3369 2.8851 37059TIP3 OH267750 1.791 1.729 1.699 0.1133 -0.0609 0.1386 37059TIP3 H167751 1.853 1.687 1.641 -0.5589 0.3776 -0.9288 37059TIP3 H267752 1.748 1.796 1.645 -0.8375 0.0662 1.0072 37060TIP3 OH267753 3.924 0.420 4.209 0.3317 0.1065 -0.0052 37060TIP3 H167754 3.865 0.404 4.136 0.0713 -1.6308 0.5539 37060TIP3 H267755 3.881 0.381 4.285 1.6642 -0.1754 0.6350 37061TIP3 OH267756 3.205 1.590 11.280 -0.5487 0.0697 -0.1946 37061TIP3 H167757 3.111 1.590 11.299 -0.5068 -0.4188 0.0432 37061TIP3 H267758 3.241 1.524 11.339 0.2883 1.8019 1.3520 37062TIP3 OH267759 9.853 10.167 1.644 -0.1788 -1.1109 0.1492 37062TIP3 H167760 9.944 10.165 1.613 0.1251 -0.4210 0.9711 37062TIP3 H267761 9.849 10.098 1.711 -0.4449 -1.5914 -0.3518 37063TIP3 OH267762 2.073 11.512 11.861 0.2437 -0.2735 -0.0763 37063TIP3 H167763 2.096 11.605 11.852 1.2324 -0.5119 -0.0673 37063TIP3 H267764 1.979 11.509 11.844 0.3070 0.6516 -0.6339 37064TIP3 OH267765 6.964 9.581 4.756 0.4211 -0.0557 -0.5101 37064TIP3 H167766 6.904 9.587 4.830 0.0928 -0.4819 -0.7367 37064TIP3 H267767 6.917 9.621 4.684 1.5385 2.2694 -0.0280 37065TIP3 OH267768 1.182 11.303 10.544 0.2869 0.0433 0.2327 37065TIP3 H167769 1.165 11.258 10.462 -0.7191 -0.0720 0.4772 37065TIP3 H267770 1.153 11.393 10.529 -1.0477 -0.2549 0.7885 37066TIP3 OH267771 5.281 10.891 3.465 0.5213 -0.1826 -0.9308 37066TIP3 H167772 5.333 10.927 3.394 0.2603 -0.3205 -1.1929 37066TIP3 H267773 5.236 10.966 3.503 -0.1778 -0.2527 -1.6038 37067TIP3 OH267774 1.615 3.571 0.173 -0.6470 1.3132 0.0809 37067TIP3 H167775 1.525 3.602 0.173 -1.0494 0.5251 -3.3470 37067TIP3 H267776 1.609 3.478 0.195 -0.7502 1.1753 -0.5051 37068TIP3 OH267777 3.414 8.039 1.497 0.1436 0.3398 0.5257 37068TIP3 H167778 3.449 7.993 1.573 1.3599 -0.1228 -0.2713 37068TIP3 H267779 3.408 8.130 1.525 0.2802 0.1280 1.2696 37069TIP3 OH267780 1.087 10.229 1.193 0.3973 0.3876 0.0186 37069TIP3 H167781 1.109 10.148 1.241 -0.7295 0.8627 1.3999 37069TIP3 H267782 0.997 10.216 1.164 -0.1030 1.4586 1.0004 37070TIP3 OH267783 3.171 0.216 9.023 0.2054 -0.4453 0.3587 37070TIP3 H167784 3.123 0.269 9.086 -0.1848 1.1927 -1.2445 37070TIP3 H267785 3.112 0.208 8.948 0.9016 -1.8167 -0.0901 37071TIP3 OH267786 0.174 5.688 0.715 -0.2620 -0.8146 -0.2154 37071TIP3 H167787 0.254 5.663 0.670 1.3509 0.9483 1.5402 37071TIP3 H267788 0.200 5.702 0.806 -2.8413 -1.4868 0.7255 37072TIP3 OH267789 9.786 3.967 12.173 0.1032 0.9374 -0.3933 37072TIP3 H167790 9.848 3.985 12.243 0.6574 1.9069 -1.1238 37072TIP3 H267791 9.705 4.010 12.201 -0.1627 -0.0327 0.3918 37073TIP3 OH267792 2.948 8.356 2.045 -0.2274 0.7707 -0.4973 37073TIP3 H167793 3.040 8.346 2.067 -0.4763 0.3208 0.4408 37073TIP3 H267794 2.926 8.445 2.071 -0.4958 0.2709 1.1201 37074TIP3 OH267795 1.058 11.062 3.869 -0.3340 -0.6034 -0.1972 37074TIP3 H167796 1.083 11.034 3.781 0.4212 -0.2292 -0.1136 37074TIP3 H267797 1.059 11.158 3.864 -0.1572 -0.5808 0.2498 37075TIP3 OH267798 8.079 6.371 2.614 0.6656 0.4871 0.0589 37075TIP3 H167799 8.067 6.312 2.539 2.6913 1.8165 -1.4117 37075TIP3 H267800 8.023 6.334 2.682 0.2328 -1.9046 -1.4610 37076TIP3 OH267801 10.410 1.565 9.592 0.2505 0.4142 -0.3677 37076TIP3 H167802 10.435 1.649 9.553 -1.0037 1.1404 0.3229 37076TIP3 H267803 10.487 1.537 9.641 0.3673 1.6750 0.2255 37077TIP3 OH267804 2.377 4.367 3.665 -0.6414 0.1063 -0.4000 37077TIP3 H167805 2.293 4.414 3.667 -0.6462 0.1000 -0.4563 37077TIP3 H267806 2.376 4.314 3.745 0.1694 1.5868 0.6200 37078TIP3 OH267807 2.441 3.883 11.721 0.1609 0.0870 -0.2439 37078TIP3 H167808 2.495 3.835 11.784 -1.6346 0.8430 2.0458 37078TIP3 H267809 2.448 3.833 11.640 0.5778 -2.4546 1.2389 37079TIP3 OH267810 6.410 4.767 0.381 0.0497 -0.2004 0.4395 37079TIP3 H167811 6.394 4.764 0.287 -0.2945 -0.2044 0.4964 37079TIP3 H267812 6.408 4.860 0.403 -2.0222 -0.2802 0.7922 37080TIP3 OH267813 3.018 10.898 11.962 0.5399 0.4826 -0.0253 37080TIP3 H167814 3.066 10.875 12.042 -0.1952 0.4943 0.4232 37080TIP3 H267815 2.937 10.847 11.967 0.3450 0.7322 -0.6047 37081TIP3 OH267816 5.640 5.621 3.095 -0.0694 0.3485 0.2999 37081TIP3 H167817 5.724 5.580 3.076 -1.1030 -1.3907 -0.7697 37081TIP3 H267818 5.620 5.671 3.016 -0.5704 -0.2114 0.0632 37082TIP3 OH267819 5.165 8.314 1.799 -0.0976 -0.5519 -0.4673 37082TIP3 H167820 5.228 8.252 1.762 -1.4312 -2.5153 0.4091 37082TIP3 H267821 5.111 8.341 1.725 1.8004 1.3518 -1.2883 37083TIP3 OH267822 0.724 6.447 10.705 -0.3553 -0.3471 0.0572 37083TIP3 H167823 0.681 6.502 10.639 -1.3331 0.4352 1.3151 37083TIP3 H267824 0.756 6.508 10.771 1.2446 -1.0599 0.0048 37084TIP3 OH267825 8.086 1.023 0.314 -0.2056 -0.5967 -0.7697 37084TIP3 H167826 8.150 0.990 0.250 1.9687 -0.5404 1.2498 37084TIP3 H267827 8.095 0.965 0.389 0.1487 1.5898 0.9719 37085TIP3 OH267828 2.501 3.233 1.182 -0.3879 0.7619 -0.1736 37085TIP3 H167829 2.428 3.173 1.199 0.7215 0.0509 2.6968 37085TIP3 H267830 2.472 3.317 1.219 0.0092 0.6156 0.4880 37086TIP3 OH267831 1.465 8.330 1.847 0.5530 -0.0050 1.0139 37086TIP3 H167832 1.427 8.384 1.777 -4.2103 -0.7890 2.6007 37086TIP3 H267833 1.476 8.390 1.920 1.1653 -0.0606 0.9721 37087TIP3 OH267834 2.757 7.333 3.563 0.3283 0.3284 -0.1051 37087TIP3 H167835 2.836 7.382 3.586 0.7953 0.1170 -1.1811 37087TIP3 H267836 2.687 7.397 3.566 0.6162 0.6322 0.3689 37088TIP3 OH267837 5.063 5.195 1.590 -0.3267 0.4225 0.2062 37088TIP3 H167838 5.110 5.274 1.618 -0.2284 0.1924 0.6882 37088TIP3 H267839 5.120 5.123 1.613 -0.2142 0.2291 -0.6572 37089TIP3 OH267840 3.814 9.161 1.034 0.8352 -0.1715 -0.0865 37089TIP3 H167841 3.817 9.183 1.127 0.2046 0.4145 -0.2006 37089TIP3 H267842 3.768 9.234 0.993 -0.9533 -1.4934 -0.5429 37090TIP3 OH267843 3.888 2.187 10.039 -0.4726 0.2942 -0.0735 37090TIP3 H167844 3.804 2.149 10.061 0.2101 -0.2843 1.7043 37090TIP3 H267845 3.952 2.131 10.082 0.7270 1.6536 -0.0018 37091TIP3 OH267846 6.669 7.494 0.152 -0.3687 -0.4464 0.1130 37091TIP3 H167847 6.632 7.555 0.088 0.8317 -0.9952 -1.1596 37091TIP3 H267848 6.603 7.488 0.221 -0.4816 2.4118 0.3932 37092TIP3 OH267849 3.936 0.994 11.012 0.2015 0.3952 -0.9308 37092TIP3 H167850 3.993 0.920 11.031 0.1546 0.3114 -1.1107 37092TIP3 H267851 3.958 1.060 11.078 0.0791 0.1335 -0.6270 37093TIP3 OH267852 9.649 2.246 9.395 0.7130 -0.1129 0.3925 37093TIP3 H167853 9.676 2.154 9.402 -1.9918 -0.8395 3.4124 37093TIP3 H267854 9.732 2.295 9.395 2.2208 -2.4125 2.4398 37094TIP3 OH267855 0.063 9.277 1.920 0.0653 -0.6869 0.5252 37094TIP3 H167856 0.065 9.230 2.004 -4.4736 -2.7737 -0.2244 37094TIP3 H267857 0.031 9.364 1.943 0.8803 -0.5447 1.1645 37095TIP3 OH267858 4.231 11.866 11.547 -0.2041 -0.1058 0.4108 37095TIP3 H167859 4.223 11.919 11.626 -0.8878 -0.5067 0.6231 37095TIP3 H267860 4.314 11.819 11.557 1.8371 2.9118 -1.0471 37096TIP3 OH267861 1.382 0.052 10.724 0.0671 -0.5202 -0.1447 37096TIP3 H167862 1.380 -0.011 10.652 -0.5714 -0.4082 -0.2356 37096TIP3 H267863 1.292 0.086 10.728 0.2322 -0.1319 0.3554 37097TIP3 OH267864 8.438 7.703 11.282 0.0019 -0.4772 -0.8249 37097TIP3 H167865 8.449 7.661 11.197 1.2894 -0.8384 -0.4949 37097TIP3 H267866 8.499 7.658 11.340 -0.7301 -0.1174 0.2573 37098TIP3 OH267867 11.729 11.077 0.730 -0.0982 0.3829 -0.3239 37098TIP3 H167868 11.735 11.172 0.739 1.1070 0.2101 0.9922 37098TIP3 H267869 11.703 11.046 0.817 -0.2960 -0.5159 -0.6943 37099TIP3 OH267870 2.947 7.560 1.605 0.2071 -0.5582 0.3813 37099TIP3 H167871 2.906 7.524 1.683 0.3862 0.1129 0.7897 37099TIP3 H267872 2.898 7.641 1.587 -1.2666 -1.7828 -1.4795 37100TIP3 OH267873 3.333 2.133 1.534 -0.0589 -0.1894 -0.1625 37100TIP3 H167874 3.405 2.177 1.489 1.1358 0.0134 1.8701 37100TIP3 H267875 3.258 2.147 1.476 1.4069 -0.0758 -2.1487 37101TIP3 OH267876 3.172 10.459 9.517 -0.3773 0.4635 -0.4792 37101TIP3 H167877 3.168 10.365 9.530 -0.2903 0.3664 -1.1161 37101TIP3 H267878 3.186 10.495 9.604 0.8282 -0.1822 -0.3916 37102TIP3 OH267879 3.763 5.789 0.493 0.0715 -0.3295 -0.1470 37102TIP3 H167880 3.670 5.801 0.514 -0.3236 -3.2021 0.1547 37102TIP3 H267881 3.802 5.876 0.504 -2.4978 0.8741 0.0670 37103TIP3 OH267882 11.554 3.781 9.901 -0.4310 0.0484 -0.0063 37103TIP3 H167883 11.631 3.736 9.935 0.9572 1.9020 -0.5535 37103TIP3 H267884 11.480 3.737 9.944 1.0113 -0.5068 2.0636 37104TIP3 OH267885 11.370 4.215 2.837 0.3671 0.4781 -0.1865 37104TIP3 H167886 11.288 4.213 2.788 -1.4347 1.1904 2.5767 37104TIP3 H267887 11.343 4.219 2.929 3.5177 -1.5553 0.9767 37105TIP3 OH267888 2.416 0.173 3.765 -0.0190 0.3491 -0.1604 37105TIP3 H167889 2.322 0.188 3.753 -0.5707 -1.4095 1.4393 37105TIP3 H267890 2.452 0.173 3.676 -1.4136 1.6337 -0.7597 37106TIP3 OH267891 1.131 0.342 2.430 0.0554 0.0125 -0.2479 37106TIP3 H167892 1.039 0.361 2.415 0.0026 0.3757 0.4764 37106TIP3 H267893 1.144 0.255 2.393 -1.1675 -1.0939 1.7542 37107TIP3 OH267894 7.565 7.062 9.111 -0.2263 -0.1705 -0.1402 37107TIP3 H167895 7.538 7.142 9.155 0.5653 0.8176 -1.4075 37107TIP3 H267896 7.636 7.089 9.053 1.4216 -2.1278 0.8333 37108TIP3 OH267897 10.337 0.487 2.660 0.1133 0.2428 0.4507 37108TIP3 H167898 10.359 0.497 2.753 -0.7469 -1.3452 0.8552 37108TIP3 H267899 10.253 0.441 2.660 0.8385 -1.1890 -1.1202 37109TIP3 OH267900 9.569 4.545 0.905 -0.2463 -0.2480 -0.2375 37109TIP3 H167901 9.568 4.640 0.921 -0.7592 -0.3736 0.4889 37109TIP3 H267902 9.540 4.506 0.988 -1.3437 -0.9896 -0.9494 37110TIP3 OH267903 2.468 2.949 2.729 -0.1672 -0.2763 0.0958 37110TIP3 H167904 2.474 2.863 2.688 -1.2471 -0.5497 0.4620 37110TIP3 H267905 2.488 3.011 2.659 1.3029 -0.8290 -0.0089 37111TIP3 OH267906 2.987 10.627 12.105 -0.4123 0.1952 -0.0688 37111TIP3 H167907 2.966 10.642 12.013 -1.1408 0.4336 0.1296 37111TIP3 H267908 3.083 10.631 12.108 0.0418 -3.9856 -1.5529 37112TIP3 OH267909 4.980 1.913 11.394 -0.6573 0.0836 0.5464 37112TIP3 H167910 4.920 1.845 11.364 -0.3793 -0.2591 0.7430 37112TIP3 H267911 5.026 1.872 11.468 -2.4347 1.4250 2.4945 37113TIP3 OH267912 9.845 8.990 3.784 0.1783 0.5858 -0.4350 37113TIP3 H167913 9.850 8.894 3.787 -1.1906 0.5079 0.9087 37113TIP3 H267914 9.927 9.019 3.823 0.1062 -0.0772 0.2399 37114TIP3 OH267915 6.300 4.057 12.558 0.2571 0.4134 -0.3044 37114TIP3 H167916 6.313 4.151 12.573 2.0111 0.3123 -0.9798 37114TIP3 H267917 6.363 4.035 12.490 0.3831 -1.4175 0.3608 37115TIP3 OH267918 0.038 3.861 9.053 0.0208 0.1207 -0.2196 37115TIP3 H167919 -0.024 3.805 9.099 -0.1868 0.2718 -0.3085 37115TIP3 H267920 0.109 3.875 9.116 -0.0032 -0.1091 -0.1405 37116TIP3 OH267921 2.046 10.092 10.721 -0.6182 -0.5434 0.1980 37116TIP3 H167922 2.055 10.108 10.627 2.0234 1.1603 0.6233 37116TIP3 H267923 2.024 10.177 10.758 2.1011 -0.2706 1.4283 37117TIP3 OH267924 7.701 4.645 4.168 -0.2785 0.1894 -0.3243 37117TIP3 H167925 7.662 4.705 4.104 -0.5572 0.2025 -0.1459 37117TIP3 H267926 7.645 4.653 4.245 0.4440 0.6701 0.1635 37118TIP3 OH267927 5.079 10.864 8.910 0.0410 0.5101 0.7112 37118TIP3 H167928 5.022 10.880 8.834 2.6236 0.4336 -1.3811 37118TIP3 H267929 5.098 10.951 8.944 -0.6393 0.5863 0.9100 37119TIP3 OH267930 10.775 3.845 1.906 -0.5929 -0.2827 -0.1502 37119TIP3 H167931 10.853 3.815 1.859 1.7801 1.1271 2.5082 37119TIP3 H267932 10.810 3.905 1.972 -4.1248 1.3568 0.4359 37120TIP3 OH267933 7.134 0.497 9.308 -0.4076 0.3672 -0.7789 37120TIP3 H167934 7.173 0.529 9.389 -1.7175 0.7084 -0.2536 37120TIP3 H267935 7.194 0.429 9.277 -0.6508 -0.8519 1.2989 37121TIP3 OH267936 4.737 7.606 11.268 -0.2024 0.3888 0.7812 37121TIP3 H167937 4.671 7.675 11.279 -2.2003 -1.2374 -0.2811 37121TIP3 H267938 4.709 7.537 11.329 0.1681 -0.5637 -0.1146 37122TIP3 OH267939 0.207 7.502 10.468 0.4967 -0.2822 0.1394 37122TIP3 H167940 0.177 7.489 10.558 -0.0902 -0.0140 -0.0094 37122TIP3 H267941 0.163 7.583 10.440 0.0393 -0.7945 -0.6534 37123TIP3 OH267942 3.638 5.826 8.968 0.0887 -0.1449 0.9127 37123TIP3 H167943 3.694 5.763 9.014 -1.0258 -0.9868 1.1856 37123TIP3 H267944 3.689 5.853 8.892 1.2610 -0.0978 1.6924 37124TIP3 OH267945 11.103 9.237 11.996 0.5402 -0.4068 0.3879 37124TIP3 H167946 11.063 9.320 11.969 1.1832 -0.2992 -0.2840 37124TIP3 H267947 11.042 9.200 12.060 0.0485 0.3920 0.3942 37125TIP3 OH267948 9.722 11.678 1.289 -0.0034 0.6907 -0.0733 37125TIP3 H167949 9.641 11.627 1.282 0.7920 -0.5456 -0.7401 37125TIP3 H267950 9.785 11.630 1.234 1.3788 1.2092 0.9964 37126TIP3 OH267951 3.947 0.553 1.586 0.0125 0.0668 0.3348 37126TIP3 H167952 4.015 0.604 1.543 0.6822 -0.6459 0.5241 37126TIP3 H267953 3.869 0.608 1.581 0.6284 0.9538 0.2304 37127TIP3 OH267954 3.036 9.312 9.875 0.0411 -0.2378 -0.0402 37127TIP3 H167955 3.043 9.398 9.833 -0.5635 -0.9705 -1.7365 37127TIP3 H267956 3.125 9.293 9.906 0.7826 -0.0702 -1.9121 37128TIP3 OH267957 10.779 3.374 9.892 0.0806 -0.2231 0.0258 37128TIP3 H167958 10.764 3.298 9.835 -0.3094 1.1521 -1.7887 37128TIP3 H267959 10.717 3.440 9.861 2.8670 2.1417 -0.9709 37129TIP3 OH267960 2.495 5.037 9.763 -0.4261 -0.3340 -0.8803 37129TIP3 H167961 2.475 5.100 9.694 -0.0966 -0.1460 -0.8106 37129TIP3 H267962 2.534 4.962 9.717 1.2602 0.4223 -0.7874 37130TIP3 OH267963 0.446 2.368 9.209 0.5728 -0.1717 -0.6644 37130TIP3 H167964 0.454 2.275 9.188 2.1575 0.2717 -2.3171 37130TIP3 H267965 0.413 2.370 9.299 0.6002 -2.3154 -0.5542 37131TIP3 OH267966 5.888 8.206 2.411 -0.3902 0.2714 -0.7081 37131TIP3 H167967 5.802 8.175 2.439 -0.2731 -0.5157 -1.1997 37131TIP3 H267968 5.869 8.287 2.363 -0.6517 1.2879 1.0049 37132TIP3 OH267969 0.728 8.486 0.254 -0.0811 -0.0466 0.4819 37132TIP3 H167970 0.689 8.573 0.239 1.3102 0.3872 -0.7920 37132TIP3 H267971 0.750 8.487 0.348 -1.4614 0.3591 0.8346 37133TIP3 OH267972 6.511 8.558 3.611 -0.7712 -0.2048 -0.2953 37133TIP3 H167973 6.485 8.640 3.653 1.4409 0.9136 -0.9723 37133TIP3 H267974 6.452 8.551 3.536 -1.6368 0.2451 0.3266 37134TIP3 OH267975 6.418 9.105 10.914 0.1709 0.6716 0.0701 37134TIP3 H167976 6.359 9.101 10.989 0.0591 -0.0140 -0.0462 37134TIP3 H267977 6.387 9.035 10.856 0.5936 0.8430 -0.3650 37135TIP3 OH267978 10.612 6.009 0.652 -0.1282 -0.1802 -0.0953 37135TIP3 H167979 10.584 6.016 0.744 0.1784 -0.4675 0.0188 37135TIP3 H267980 10.670 5.933 0.650 0.0421 -0.0393 -0.4861 37136TIP3 OH267981 10.923 6.041 0.394 -0.2443 0.2574 0.0633 37136TIP3 H167982 10.831 6.021 0.412 0.1159 0.1469 2.0934 37136TIP3 H267983 10.921 6.125 0.348 -1.3761 0.2121 0.0013 37137TIP3 OH267984 6.206 11.264 1.874 -0.6846 -0.7945 -0.4052 37137TIP3 H167985 6.250 11.221 1.947 1.4298 0.8331 -0.6229 37137TIP3 H267986 6.124 11.297 1.910 1.0439 1.4705 1.8136 37138TIP3 OH267987 11.505 6.017 12.838 0.3595 -0.2436 0.8155 37138TIP3 H167988 11.414 6.045 12.826 -0.1448 -1.2276 2.0566 37138TIP3 H267989 11.498 5.923 12.854 1.6328 -0.3732 0.6536 37139TIP3 OH267990 0.463 11.429 9.415 0.2157 0.3737 -0.3431 37139TIP3 H167991 0.468 11.520 9.384 -2.3165 0.9480 0.6682 37139TIP3 H267992 0.469 11.436 9.510 -0.7268 -0.4108 -0.2137 37140TIP3 OH267993 3.636 1.629 1.613 -0.2872 -0.1945 -0.0607 37140TIP3 H167994 3.694 1.577 1.668 2.1455 0.8749 -1.4630 37140TIP3 H267995 3.643 1.718 1.648 1.8833 0.6546 -2.3916 37141TIP3 OH267996 1.724 6.563 10.240 0.3099 -0.0535 0.5419 37141TIP3 H167997 1.776 6.580 10.319 0.7150 3.9124 -0.3265 37141TIP3 H267998 1.636 6.543 10.273 0.8425 -0.1570 2.0014 37142TIP3 OH267999 8.595 4.492 10.082 -0.0994 -0.5465 -0.1929 37142TIP3 H168000 8.653 4.553 10.036 -0.9773 1.0921 0.7313 37142TIP3 H268001 8.520 4.546 10.108 -3.0364 -2.9068 -2.8966 37143TIP3 OH268002 7.776 5.428 10.550 0.2455 0.3481 -0.4616 37143TIP3 H168003 7.821 5.402 10.470 -0.6205 -0.2558 -0.7644 37143TIP3 H268004 7.707 5.488 10.521 -0.5314 -0.4282 -0.2739 37144TIP3 OH268005 11.271 3.602 10.259 -0.3484 0.1400 -0.2770 37144TIP3 H168006 11.346 3.564 10.305 0.4672 1.3705 -0.5429 37144TIP3 H268007 11.204 3.611 10.327 0.4037 0.7486 0.4173 37145TIP3 OH268008 4.387 8.183 8.138 0.2511 0.0753 -0.6349 37145TIP3 H168009 4.448 8.218 8.203 -0.7303 0.0541 0.3238 37145TIP3 H268010 4.402 8.088 8.138 -1.6453 -0.3073 1.6569 37146TIP3 OH268011 5.658 1.329 7.873 -0.0585 -0.2979 0.3555 37146TIP3 H168012 5.687 1.411 7.835 -3.2022 0.3737 -0.9083 37146TIP3 H268013 5.720 1.263 7.842 0.6470 1.1162 -1.3271 37147TIP3 OH268014 10.361 0.455 0.384 -0.5201 0.0450 -0.0304 37147TIP3 H168015 10.419 0.517 0.430 -1.7681 2.2580 -1.2471 37147TIP3 H268016 10.388 0.461 0.293 -0.1649 -1.9063 -0.0998 37148TIP3 OH268017 0.669 9.777 11.551 -0.4265 0.2592 -0.3091 37148TIP3 H168018 0.710 9.801 11.468 -1.2255 2.6416 -0.1040 37148TIP3 H268019 0.580 9.812 11.545 -0.5677 0.2917 1.4545 37149TIP3 OH268020 1.465 2.095 1.421 0.0020 0.3623 -0.7273 37149TIP3 H168021 1.510 2.015 1.393 -0.0286 0.6095 -1.5181 37149TIP3 H268022 1.372 2.076 1.408 -0.0895 0.1084 0.2212 37150TIP3 OH268023 11.826 2.101 12.659 0.1907 -0.6225 -0.3965 37150TIP3 H168024 11.768 2.050 12.602 -1.1438 -0.9632 1.1964 37150TIP3 H268025 11.898 2.041 12.679 -0.2722 -1.1406 -0.2555 37151TIP3 OH268026 1.765 8.373 3.718 -0.5262 0.1923 0.0966 37151TIP3 H168027 1.730 8.462 3.711 -2.7520 -0.6022 0.2671 37151TIP3 H268028 1.858 8.385 3.738 -0.5277 2.4613 -0.9330 37152TIP3 OH268029 7.664 0.663 4.379 0.3978 0.1697 -0.4437 37152TIP3 H168030 7.639 0.592 4.439 0.5372 -0.2602 -0.8851 37152TIP3 H268031 7.621 0.640 4.296 1.3597 0.0014 -0.9091 37153TIP3 OH268032 1.862 2.513 8.574 1.0535 0.0357 -0.1392 37153TIP3 H168033 1.922 2.577 8.613 0.5007 1.1120 -0.9916 37153TIP3 H268034 1.861 2.535 8.481 0.0900 -0.5966 -0.2924 37154TIP3 OH268035 0.985 5.723 0.503 0.1967 0.2802 0.0147 37154TIP3 H168036 1.002 5.808 0.461 -1.1816 1.3203 1.4336 37154TIP3 H268037 0.950 5.746 0.589 -0.1326 -1.7560 0.4649 37155TIP3 OH268038 4.457 8.514 12.544 -0.1569 0.0812 -0.2816 37155TIP3 H168039 4.489 8.429 12.574 2.8648 0.7177 -1.4192 37155TIP3 H268040 4.392 8.493 12.477 0.7178 -1.3605 -0.7185 37156TIP3 OH268041 10.978 10.206 11.060 0.1872 0.1440 0.1062 37156TIP3 H168042 11.049 10.247 11.010 0.2629 -0.5955 -0.4066 37156TIP3 H268043 10.909 10.191 10.997 0.0069 -0.1574 0.3703 37157TIP3 OH268044 5.307 0.079 9.934 -0.2184 0.0873 -0.2125 37157TIP3 H168045 5.256 0.149 9.975 0.2385 1.1773 -1.4309 37157TIP3 H268046 5.398 0.105 9.946 0.0345 -1.1122 0.6735 37158TIP3 OH268047 8.291 7.734 1.923 0.2136 -0.1860 0.2004 37158TIP3 H168048 8.277 7.825 1.897 0.8117 -0.3420 -0.7259 37158TIP3 H268049 8.381 7.732 1.955 0.6124 -0.6805 -0.9031 37159TIP3 OH268050 10.708 5.205 2.225 0.1672 0.1409 0.4548 37159TIP3 H168051 10.647 5.278 2.227 0.4160 0.3915 -0.4225 37159TIP3 H268052 10.779 5.235 2.167 -1.0194 -1.7669 -2.1866 37160TIP3 OH268053 7.675 5.356 0.957 0.2828 -0.0902 0.0166 37160TIP3 H168054 7.680 5.301 1.035 2.8935 1.6242 1.1706 37160TIP3 H268055 7.739 5.317 0.897 -0.5558 -0.4490 -0.6674 37161TIP3 OH268056 11.161 6.946 1.192 -0.0150 0.2901 0.4364 37161TIP3 H168057 11.086 6.894 1.164 1.5315 -1.6584 -0.3042 37161TIP3 H268058 11.125 7.007 1.256 -2.3938 0.1435 -0.6492 37162TIP3 OH268059 8.629 11.273 12.080 -0.0613 0.0793 -0.1575 37162TIP3 H168060 8.725 11.271 12.073 -0.0396 1.6743 -0.6859 37162TIP3 H268061 8.599 11.207 12.019 0.7001 -0.3459 -0.0843 37163TIP3 OH268062 6.600 9.835 1.651 0.3802 0.1092 0.1284 37163TIP3 H168063 6.623 9.923 1.680 0.2270 -0.1887 1.2095 37163TIP3 H268064 6.599 9.783 1.731 -0.8022 -0.6042 -0.3246 37164TIP3 OH268065 8.875 9.634 3.232 0.6318 0.2656 0.4020 37164TIP3 H168066 8.861 9.540 3.242 3.0216 -0.1678 0.2174 37164TIP3 H268067 8.797 9.674 3.271 -0.3196 -1.7582 0.7178 37165TIP3 OH268068 1.771 7.201 9.249 -0.2824 0.3771 -0.4051 37165TIP3 H168069 1.859 7.224 9.279 -0.3662 -0.5391 0.6075 37165TIP3 H268070 1.723 7.284 9.251 -0.5767 0.3096 3.1265 37166TIP3 OH268071 9.402 1.398 12.225 0.0451 -0.5358 0.1281 37166TIP3 H168072 9.364 1.423 12.141 -0.2222 0.2632 0.4775 37166TIP3 H268073 9.395 1.302 12.228 -0.6195 -0.5033 -0.4320 37167TIP3 OH268074 6.561 9.239 12.760 0.0252 0.4574 -0.1568 37167TIP3 H168075 6.570 9.252 12.666 -2.3643 0.3834 -0.4639 37167TIP3 H268076 6.556 9.328 12.796 0.0149 0.4868 -0.2293 37168TIP3 OH268077 3.192 10.123 3.796 0.2622 -0.2662 0.4539 37168TIP3 H168078 3.117 10.178 3.775 -0.0865 -0.7560 0.4230 37168TIP3 H268079 3.162 10.064 3.864 0.9380 0.2572 1.2250 37169TIP3 OH268080 1.789 6.747 3.473 0.0958 0.0280 0.2425 37169TIP3 H168081 1.696 6.732 3.488 -0.3931 0.4445 -1.9918 37169TIP3 H268082 1.808 6.698 3.392 1.1112 2.1929 -0.9078 37170TIP3 OH268083 10.910 6.272 12.308 -0.4332 0.5603 0.2480 37170TIP3 H168084 10.870 6.192 12.342 0.0115 0.7093 1.1521 37170TIP3 H268085 10.854 6.343 12.342 -0.0165 0.7074 0.6313 37171TIP3 OH268086 9.731 1.025 11.644 -0.8305 0.1421 0.3639 37171TIP3 H168087 9.810 1.062 11.684 -1.1341 1.0233 0.1736 37171TIP3 H268088 9.662 1.042 11.708 -0.8435 -0.7493 0.5897 37172TIP3 OH268089 3.078 10.732 8.441 -0.6267 -0.0792 -0.2492 37172TIP3 H168090 2.988 10.704 8.424 -0.2904 -0.4146 -1.5707 37172TIP3 H268091 3.119 10.656 8.484 -0.8469 -0.0881 -0.0511 37173TIP3 OH268092 2.342 8.284 0.127 -0.2705 -0.2957 0.6179 37173TIP3 H168093 2.394 8.207 0.107 -1.1548 -1.2287 1.7562 37173TIP3 H268094 2.275 8.286 0.059 1.5339 1.3074 -1.2765 37174TIP3 OH268095 7.258 8.676 3.300 0.1600 -0.3420 -0.0528 37174TIP3 H168096 7.223 8.703 3.215 -1.2111 1.7739 1.0958 37174TIP3 H268097 7.198 8.714 3.364 2.4941 0.2117 1.9539 37175TIP3 OH268098 8.678 10.135 3.759 -0.4240 -0.8699 0.4446 37175TIP3 H168099 8.615 10.064 3.751 -1.3366 0.0175 -0.6885 37175TIP3 H268100 8.625 10.214 3.759 0.6888 -0.0590 -1.0587 37176TIP3 OH268101 0.579 4.942 8.996 0.0089 0.1602 -0.4543 37176TIP3 H168102 0.562 4.956 8.903 1.6834 -1.2421 -1.0387 37176TIP3 H268103 0.638 4.866 8.998 -1.5100 -1.0769 1.8702 37177TIP3 OH268104 8.579 2.336 10.394 -0.1126 -0.1338 -0.0967 37177TIP3 H168105 8.547 2.419 10.359 1.2633 1.6375 2.5226 37177TIP3 H268106 8.500 2.282 10.402 -1.2967 1.4504 -0.4542 37178TIP3 OH268107 6.867 5.918 12.583 0.1171 -0.6724 0.4880 37178TIP3 H168108 6.854 5.971 12.504 0.2837 -0.1179 0.8332 37178TIP3 H268109 6.959 5.894 12.581 0.3479 0.1423 1.0080 37179TIP3 OH268110 0.021 10.576 4.772 -0.0991 0.7785 0.1783 37179TIP3 H168111 0.051 10.627 4.847 0.0245 1.6309 -0.4390 37179TIP3 H268112 -0.057 10.530 4.803 -0.7352 2.0441 0.4956 37180TIP3 OH268113 4.999 9.536 3.570 0.2855 -0.2535 0.2871 37180TIP3 H168114 5.047 9.593 3.510 3.0901 -1.9707 0.6981 37180TIP3 H268115 4.953 9.474 3.514 -0.3075 0.5410 -0.1138 37181TIP3 OH268116 5.658 3.578 2.862 0.0699 0.6038 0.4625 37181TIP3 H168117 5.605 3.624 2.796 0.6850 -0.8198 -1.1235 37181TIP3 H268118 5.594 3.541 2.922 -0.4617 2.9411 1.4618 37182TIP3 OH268119 3.810 8.708 12.059 0.0763 0.2775 0.4562 37182TIP3 H168120 3.785 8.711 11.967 0.8265 2.4487 0.2649 37182TIP3 H268121 3.729 8.687 12.105 -0.5567 0.3101 -0.6069 37183TIP3 OH268122 7.874 5.617 3.710 -0.3388 0.7175 -0.0666 37183TIP3 H168123 7.918 5.580 3.786 0.7336 0.9971 -0.5267 37183TIP3 H268124 7.852 5.542 3.655 -1.2293 0.5045 0.5575 37184TIP3 OH268125 2.070 7.084 12.715 -0.7627 -0.0379 0.1891 37184TIP3 H168126 2.065 7.050 12.804 1.3501 -1.0572 -0.0254 37184TIP3 H268127 2.030 7.016 12.661 0.0897 -0.5121 0.1405 37185TIP3 OH268128 1.146 9.468 3.308 0.3694 -0.4401 0.2553 37185TIP3 H168129 1.144 9.564 3.302 -0.7733 -0.5159 -1.2836 37185TIP3 H268130 1.235 9.448 3.337 0.7039 1.0757 0.3832 37186TIP3 OH268131 6.473 5.228 4.806 0.1043 0.0371 0.0555 37186TIP3 H168132 6.439 5.305 4.851 2.3210 2.0876 -1.5480 37186TIP3 H268133 6.552 5.204 4.854 0.7799 0.3245 -0.8870 37187TIP3 OH268134 0.635 2.016 9.445 0.1900 -0.4821 0.5486 37187TIP3 H168135 0.570 1.956 9.481 0.8679 -1.3503 0.3675 37187TIP3 H268136 0.660 1.977 9.361 -0.1759 0.6587 -0.1046 37188TIP3 OH268137 0.808 0.019 9.844 0.1032 0.2231 -0.0658 37188TIP3 H168138 0.851 0.053 9.765 -0.2627 -0.9248 -0.7837 37188TIP3 H268139 0.715 0.019 9.821 0.1879 -2.8229 -0.7801 37189TIP3 OH268140 3.990 11.835 4.198 0.3414 -0.3836 -0.3964 37189TIP3 H168141 4.025 11.789 4.121 -1.2031 1.4705 -2.3077 37189TIP3 H268142 4.034 11.920 4.198 0.4751 -0.4284 0.9376 37190TIP3 OH268143 5.947 6.813 12.825 0.2443 0.3401 0.6391 37190TIP3 H168144 5.902 6.876 12.768 1.4915 -0.4801 -1.3482 37190TIP3 H268145 5.889 6.804 12.901 -1.1599 1.9999 -0.1603 37191TIP3 OH268146 9.444 4.144 8.880 -0.2640 0.1334 -0.0249 37191TIP3 H168147 9.363 4.135 8.830 -0.6958 1.1000 0.4740 37191TIP3 H268148 9.507 4.090 8.833 -0.7273 0.7893 -1.4580 37192TIP3 OH268149 10.696 1.554 12.610 -0.3832 -0.6379 -0.3905 37192TIP3 H168150 10.693 1.549 12.514 -3.5175 -1.2404 -0.3707 37192TIP3 H268151 10.675 1.465 12.639 -2.8365 0.2391 0.7521 37193TIP3 OH268152 0.674 9.843 2.236 -0.3221 -0.5551 -0.3246 37193TIP3 H168153 0.762 9.876 2.253 0.5180 -1.4197 -2.5748 37193TIP3 H268154 0.634 9.836 2.323 1.4923 0.6801 0.6938 37194TIP3 OH268155 9.439 0.358 12.832 -0.0684 -0.2878 0.1623 37194TIP3 H168156 9.389 0.408 12.768 0.3767 -0.3012 -0.1989 37194TIP3 H268157 9.478 0.286 12.782 0.5257 -0.1299 0.3842 37195TIP3 OH268158 8.577 8.123 11.784 0.2736 0.0763 0.2171 37195TIP3 H168159 8.667 8.095 11.764 0.0497 0.0801 -0.8655 37195TIP3 H268160 8.571 8.211 11.747 -0.1795 0.0831 0.3059 37196TIP3 OH268161 7.914 9.670 9.492 -0.4405 0.1046 0.1000 37196TIP3 H168162 7.934 9.735 9.424 -0.9209 1.1078 0.8995 37196TIP3 H268163 7.999 9.629 9.510 -0.8319 -2.9571 -3.7770 37197TIP3 OH268164 2.671 11.843 9.539 0.0776 -0.5479 -0.0556 37197TIP3 H168165 2.601 11.858 9.601 -0.8205 -0.4612 -1.0545 37197TIP3 H268166 2.738 11.909 9.561 -0.8259 0.4000 -0.0487 37198TIP3 OH268167 6.607 5.098 0.763 0.1840 0.4219 -0.7442 37198TIP3 H168168 6.616 5.178 0.816 2.7069 0.3229 -0.9171 37198TIP3 H268169 6.692 5.087 0.721 0.0623 -2.6118 -0.4023 37199TIP3 OH268170 1.477 2.279 1.204 0.1211 0.5920 0.1151 37199TIP3 H168171 1.495 2.233 1.286 2.2743 0.7735 -0.1876 37199TIP3 H268172 1.382 2.284 1.199 -0.2169 -3.1583 0.5049 37200TIP3 OH268173 8.926 1.559 2.072 -0.1773 0.8770 0.4007 37200TIP3 H168174 8.896 1.611 1.998 -0.7636 0.3478 0.2597 37200TIP3 H268175 8.961 1.623 2.134 0.9528 1.2815 -0.6134 37201TIP3 OH268176 5.176 11.667 4.183 -0.7204 -0.4297 0.5415 37201TIP3 H168177 5.157 11.651 4.275 -0.3412 0.3058 0.7473 37201TIP3 H268178 5.095 11.704 4.148 -0.0213 1.8963 1.2248 37202TIP3 OH268179 8.213 11.494 12.119 -0.4470 -0.7862 0.1599 37202TIP3 H168180 8.149 11.565 12.111 0.7873 0.3497 -0.2032 37202TIP3 H268181 8.194 11.452 12.202 -0.1244 1.1334 1.2561 37203TIP3 OH268182 11.815 0.840 11.990 0.4796 -0.2729 -0.1440 37203TIP3 H168183 11.764 0.766 12.026 -0.8726 0.4686 -0.4635 37203TIP3 H268184 11.765 0.917 12.015 1.8977 0.5617 0.2064 37204TIP3 OH268185 2.609 10.387 9.825 0.5035 -0.4187 -0.0894 37204TIP3 H168186 2.591 10.297 9.800 -1.1557 -0.2185 0.2816 37204TIP3 H268187 2.698 10.385 9.861 1.9307 -1.2311 -3.2466 37205TIP3 OH268188 7.422 9.479 3.517 -0.0434 0.3083 -0.4556 37205TIP3 H168189 7.462 9.404 3.473 0.8863 -0.0063 0.8726 37205TIP3 H268190 7.478 9.553 3.493 1.4328 -0.1362 1.4220 37206TIP3 OH268191 1.182 3.865 2.668 0.5871 -0.6861 0.4264 37206TIP3 H168192 1.214 3.942 2.621 0.4436 -1.0447 -0.2679 37206TIP3 H268193 1.255 3.841 2.726 0.8580 -0.3798 0.2184 37207TIP3 OH268194 5.889 4.903 0.094 -0.6428 -1.0282 -0.4364 37207TIP3 H168195 5.937 4.970 0.044 -0.8117 -0.0233 0.6997 37207TIP3 H268196 5.828 4.865 0.031 -3.4418 2.6788 -0.2782 37208TIP3 OH268197 7.262 8.412 11.572 0.3519 -0.7784 0.3428 37208TIP3 H168198 7.202 8.442 11.504 1.7069 -1.5775 -1.2784 37208TIP3 H268199 7.227 8.328 11.601 -1.0612 0.2447 1.7956 37209TIP3 OH268200 0.715 0.961 12.905 0.6600 -0.2400 -0.3100 37209TIP3 H168201 0.709 1.028 12.973 0.6774 -0.1839 -0.3639 37209TIP3 H268202 0.800 0.920 12.919 1.3681 0.8294 -1.2784 37210TIP3 OH268203 9.241 1.335 10.572 -0.0953 -0.1462 -0.4004 37210TIP3 H168204 9.251 1.365 10.662 0.0176 -1.8457 0.1881 37210TIP3 H268205 9.234 1.416 10.520 2.0568 0.9080 0.8312 37211TIP3 OH268206 7.181 9.480 12.668 0.2781 0.4176 -0.2723 37211TIP3 H168207 7.275 9.482 12.651 0.0987 -1.5529 -1.8702 37211TIP3 H268208 7.142 9.470 12.581 -1.3750 0.5338 0.4297 37212TIP3 OH268209 7.090 9.558 9.433 -0.1521 -0.1877 -0.2568 37212TIP3 H168210 7.024 9.551 9.364 -0.2486 -0.3361 -0.1497 37212TIP3 H268211 7.171 9.526 9.393 0.1163 1.0208 -0.7393 37213TIP3 OH268212 7.881 7.695 11.944 0.1692 0.0557 0.2332 37213TIP3 H168213 7.970 7.725 11.924 0.4108 -1.8154 -1.9113 37213TIP3 H268214 7.891 7.647 12.026 1.0254 0.3709 0.3300 37214TIP3 OH268215 0.254 5.267 10.667 0.5502 0.4579 0.5626 37214TIP3 H168216 0.215 5.191 10.710 0.1313 -0.7232 -1.7339 37214TIP3 H268217 0.257 5.334 10.735 -1.1980 -0.8801 2.0790 37215TIP3 OH268218 6.351 8.927 4.660 0.1259 -0.2725 0.2998 37215TIP3 H168219 6.360 8.994 4.728 -0.4474 -0.0070 0.1139 37215TIP3 H268220 6.441 8.909 4.633 0.3069 0.1927 0.5763 37216TIP3 OH268221 0.341 9.800 0.457 0.4930 -0.2070 -0.0110 37216TIP3 H168222 0.248 9.813 0.473 0.5104 0.4417 -0.4182 37216TIP3 H268223 0.347 9.712 0.420 0.1974 -0.7832 1.2747 37217TIP3 OH268224 1.239 1.216 12.469 -0.0594 0.1343 0.6080 37217TIP3 H168225 1.235 1.274 12.393 1.1960 1.0119 1.1779 37217TIP3 H268226 1.181 1.257 12.533 0.5903 0.6364 0.8985 37218TIP3 OH268227 6.339 4.160 2.314 0.5365 0.0186 -0.3891 37218TIP3 H168228 6.360 4.129 2.226 -0.7347 -1.7877 -0.0918 37218TIP3 H268229 6.257 4.117 2.337 0.3718 1.1435 1.3528 37219TIP3 OH268230 4.484 11.812 9.980 -0.0204 0.8909 -0.8046 37219TIP3 H168231 4.540 11.881 10.015 0.8121 1.1744 -2.6174 37219TIP3 H268232 4.396 11.833 10.013 0.7769 0.6927 1.6931 37220TIP3 OH268233 6.579 5.136 3.443 0.0031 0.3764 -0.8152 37220TIP3 H168234 6.553 5.161 3.354 0.5045 0.8558 -0.8308 37220TIP3 H268235 6.655 5.190 3.461 -0.6920 1.0142 0.2882 37221TIP3 OH268236 6.772 6.632 10.228 0.1302 -0.3472 0.1339 37221TIP3 H168237 6.748 6.675 10.146 2.0234 0.8104 0.1187 37221TIP3 H268238 6.704 6.657 10.290 -0.3639 0.2444 -0.6310 37222TIP3 OH268239 9.679 8.613 0.218 0.0976 -0.1003 -0.2398 37222TIP3 H168240 9.752 8.609 0.280 -1.0192 -0.8072 1.0749 37222TIP3 H268241 9.654 8.522 0.204 -0.1973 0.1055 -1.1084 37223TIP3 OH268242 6.955 5.010 2.180 -0.3153 -0.2417 0.6016 37223TIP3 H168243 6.882 4.968 2.134 -2.1533 0.2409 2.8714 37223TIP3 H268244 6.971 5.090 2.132 0.5405 -1.5758 -1.4559 37224TIP3 OH268245 1.069 4.027 4.188 -0.0218 0.4958 0.1500 37224TIP3 H168246 1.119 4.035 4.269 1.0762 -0.4618 -0.4035 37224TIP3 H268247 1.097 3.944 4.150 -2.4271 -0.3686 0.0559 37225TIP3 OH268248 5.609 6.085 3.364 0.2486 -0.4382 -0.2165 37225TIP3 H168249 5.615 6.102 3.270 0.3656 0.1010 -0.1150 37225TIP3 H268250 5.607 6.172 3.404 -0.4779 -0.6576 0.2407 37226TIP3 OH268251 0.828 3.049 2.695 0.3264 -0.1647 -0.2840 37226TIP3 H168252 0.775 3.129 2.703 -0.1057 -0.4858 0.0850 37226TIP3 H268253 0.862 3.034 2.783 0.2161 -0.5165 -0.3013 37227TIP3 OH268254 5.664 3.429 9.725 -0.3537 0.4017 -1.0491 37227TIP3 H168255 5.671 3.423 9.821 0.6193 -0.7986 -1.1789 37227TIP3 H268256 5.694 3.518 9.705 0.6243 0.2496 -0.3317 37228TIP3 OH268257 3.018 5.458 12.257 -0.3334 0.0154 0.5409 37228TIP3 H168258 2.958 5.402 12.306 -1.3614 0.1249 -0.5567 37228TIP3 H268259 2.963 5.503 12.193 0.6111 1.5931 0.7738 37229TIP3 OH268260 7.412 10.553 3.460 -0.0003 0.1911 -0.0471 37229TIP3 H168261 7.440 10.462 3.459 4.0501 1.2196 -2.9172 37229TIP3 H268262 7.317 10.549 3.448 0.1459 -3.6064 -1.1706 37230TIP3 OH268263 10.299 10.156 2.798 0.7804 -0.0594 -0.0960 37230TIP3 H168264 10.345 10.072 2.785 1.3638 0.2831 -0.3003 37230TIP3 H268265 10.215 10.144 2.754 -0.2275 -1.4310 2.0544 37231TIP3 OH268266 3.800 9.549 9.933 -0.3701 0.2031 -0.2784 37231TIP3 H168267 3.772 9.639 9.945 -0.6279 -0.0073 0.7223 37231TIP3 H268268 3.751 9.519 9.856 -0.1056 0.9735 -0.7622 37232TIP3 OH268269 5.072 0.239 10.885 -0.3501 0.3167 0.2096 37232TIP3 H168270 5.051 0.146 10.878 1.1832 0.0642 -1.9927 37232TIP3 H268271 5.133 0.245 10.958 -1.4273 -0.1843 1.1763 37233TIP3 OH268272 7.086 0.849 1.257 0.3487 -0.0480 0.5572 37233TIP3 H168273 7.035 0.928 1.277 0.3061 0.5914 -1.7375 37233TIP3 H268274 7.027 0.796 1.203 0.7403 -1.1983 1.2293 37234TIP3 OH268275 5.495 8.899 9.015 0.4650 -0.0950 -0.1617 37234TIP3 H168276 5.586 8.923 9.030 0.2533 -0.4592 2.2362 37234TIP3 H268277 5.459 8.887 9.103 -1.7878 -0.3920 -1.0502 37235TIP3 OH268278 0.730 6.869 2.153 0.5654 0.0180 0.4038 37235TIP3 H168279 0.678 6.852 2.074 0.0785 -2.7518 1.2034 37235TIP3 H268280 0.821 6.863 2.123 0.3985 0.0640 -0.1317 37236TIP3 OH268281 4.125 1.078 10.736 -0.4917 -0.1253 -0.2607 37236TIP3 H168282 4.104 1.169 10.756 0.0915 -0.2354 0.9145 37236TIP3 H268283 4.040 1.036 10.721 -1.0168 -0.0318 2.0923 37237TIP3 OH268284 11.417 1.521 9.068 -0.3020 -0.1610 -0.1779 37237TIP3 H168285 11.393 1.458 9.137 0.9782 -0.0622 0.3748 37237TIP3 H268286 11.426 1.604 9.113 0.8014 -0.1417 -0.3977 37238TIP3 OH268287 0.453 8.490 11.135 0.1570 -0.1975 0.5921 37238TIP3 H168288 0.525 8.531 11.184 0.2294 0.0234 0.3057 37238TIP3 H268289 0.440 8.406 11.178 1.7696 -1.0137 -0.4408 37239TIP3 OH268290 3.884 0.945 10.747 -0.4875 -0.2216 0.2014 37239TIP3 H168291 3.896 0.957 10.841 -1.0610 -1.2744 0.4169 37239TIP3 H268292 3.793 0.916 10.737 -1.3110 2.4152 -0.9272 37240TIP3 OH268293 10.023 4.264 1.148 0.0013 -0.3445 -0.6082 37240TIP3 H168294 9.987 4.176 1.155 1.4046 -1.0683 -2.0087 37240TIP3 H268295 9.958 4.313 1.098 -0.7436 -0.5839 0.1009 37241TIP3 OH268296 5.690 9.326 8.778 0.1308 0.2741 -0.4119 37241TIP3 H168297 5.758 9.393 8.767 0.3507 -0.2297 -2.7073 37241TIP3 H268298 5.662 9.335 8.869 3.3729 0.3983 0.7161 37242TIP3 OH268299 8.868 10.614 3.479 -0.1076 0.4910 -0.4217 37242TIP3 H168300 8.942 10.584 3.427 -0.8993 -2.1584 -0.1925 37242TIP3 H268301 8.886 10.706 3.496 2.7471 0.1393 -0.9953 37243TIP3 OH268302 4.309 11.745 1.435 -0.4641 0.0988 -0.6688 37243TIP3 H168303 4.248 11.733 1.363 -0.0576 1.0868 -1.2054 37243TIP3 H268304 4.271 11.816 1.487 0.4894 1.1386 -1.3393 37244TIP3 OH268305 1.246 7.912 8.771 0.0013 0.0539 0.3382 37244TIP3 H168306 1.227 7.862 8.691 -0.6460 -0.8362 1.0260 37244TIP3 H268307 1.312 7.860 8.817 0.1860 0.4359 0.5163 37245TIP3 OH268308 10.147 6.091 0.824 0.4693 0.4683 0.1791 37245TIP3 H168309 10.164 6.030 0.752 -0.5394 0.5497 -0.1487 37245TIP3 H268310 10.231 6.133 0.840 0.9579 -0.3190 -0.2355 37246TIP3 OH268311 4.127 6.179 4.052 -0.4845 0.0313 -0.0604 37246TIP3 H168312 4.114 6.109 3.989 -0.0539 0.3527 -0.5172 37246TIP3 H268313 4.217 6.207 4.038 -0.1324 -0.3962 1.2168 37247TIP3 OH268314 0.356 1.279 1.836 0.1731 0.0785 0.2738 37247TIP3 H168315 0.428 1.215 1.834 0.0369 -0.1197 1.1552 37247TIP3 H268316 0.396 1.362 1.810 0.5455 -0.1907 -0.0151 37248TIP3 OH268317 0.334 9.301 11.415 -0.6140 0.2770 0.0503 37248TIP3 H168318 0.304 9.248 11.489 -0.7416 0.1575 -0.0865 37248TIP3 H268319 0.276 9.377 11.415 -1.6917 -0.5248 -0.9299 37249TIP3 OH268320 3.994 2.691 7.719 1.0323 0.1420 -0.6407 37249TIP3 H168321 4.075 2.726 7.681 1.1453 0.9869 0.3425 37249TIP3 H268322 3.928 2.704 7.651 1.1551 1.9154 -0.4617 37250TIP3 OH268323 3.817 10.264 10.353 0.1746 0.4755 0.2687 37250TIP3 H168324 3.827 10.199 10.284 1.3092 -0.7792 1.5589 37250TIP3 H268325 3.825 10.348 10.308 -2.0586 -0.1940 -1.5478 37251TIP3 OH268326 4.124 11.635 9.651 0.0375 0.5199 -0.5337 37251TIP3 H168327 4.120 11.697 9.724 -0.9381 0.0830 -0.2078 37251TIP3 H268328 4.034 11.627 9.621 -0.0056 -1.4057 -0.0043 37252TIP3 OH268329 11.758 11.712 2.398 -0.6426 0.1790 0.1716 37252TIP3 H168330 11.822 11.649 2.364 -0.2489 0.2120 0.8152 37252TIP3 H268331 11.712 11.664 2.467 -0.9094 0.3397 0.1073 37253TIP3 OH268332 3.070 3.191 12.874 -0.2816 -0.3331 0.4750 37253TIP3 H168333 3.108 3.108 12.843 0.8213 0.6425 -0.9179 37253TIP3 H268334 3.029 3.229 12.796 -0.6080 0.5259 1.0542 37254TIP3 OH268335 6.439 3.029 11.412 0.7402 0.0949 -0.3360 37254TIP3 H168336 6.435 3.066 11.324 1.8054 0.7589 -0.1203 37254TIP3 H268337 6.519 3.065 11.451 0.2032 -0.0470 0.9728 37255TIP3 OH268338 7.111 10.857 12.337 0.0670 0.0214 -1.1281 37255TIP3 H168339 7.081 10.794 12.271 0.0747 -2.1128 0.7744 37255TIP3 H268340 7.040 10.860 12.401 -0.4725 2.9634 -1.7271 37256TIP3 OH268341 9.549 2.672 8.692 0.5025 0.5998 0.0594 37256TIP3 H168342 9.510 2.620 8.622 -2.3302 2.9696 -0.3084 37256TIP3 H268343 9.562 2.610 8.764 -2.2739 -0.7786 -0.4985 37257TIP3 OH268344 1.705 3.076 2.800 -0.3816 0.1600 0.0475 37257TIP3 H168345 1.715 2.985 2.772 1.9460 0.3264 0.1415 37257TIP3 H268346 1.612 3.095 2.788 -0.3881 -1.2569 -2.9401 37258TIP3 OH268347 8.158 1.983 9.329 0.5669 -0.4080 -0.2105 37258TIP3 H168348 8.136 1.943 9.413 -1.8845 -2.0671 -1.5140 37258TIP3 H268349 8.232 1.931 9.297 -0.9580 -2.4106 -0.7290 37259TIP3 OH268350 2.927 9.419 12.474 -0.4074 0.2579 -0.5999 37259TIP3 H168351 2.976 9.371 12.408 -1.7749 -0.5627 -1.0686 37259TIP3 H268352 2.872 9.353 12.516 0.0890 0.8469 1.0493 37260TIP3 OH268353 3.319 1.073 2.700 0.4186 -0.4447 -0.6248 37260TIP3 H168354 3.319 1.094 2.793 1.1979 -0.0548 -0.7024 37260TIP3 H268355 3.274 0.989 2.694 0.0687 -0.3089 0.0622 37261TIP3 OH268356 11.189 3.299 3.596 0.1960 -0.1846 0.5393 37261TIP3 H168357 11.234 3.370 3.641 -0.5958 -0.5514 1.9503 37261TIP3 H268358 11.153 3.341 3.517 -1.2721 1.3206 1.9108 37262TIP3 OH268359 3.923 0.659 12.483 0.5879 0.6819 0.2425 37262TIP3 H168360 3.943 0.600 12.411 1.6041 0.9870 0.2614 37262TIP3 H268361 3.980 0.632 12.555 -0.5961 0.2179 1.0392 37263TIP3 OH268362 7.799 4.679 4.510 -0.1929 -0.0529 -0.4970 37263TIP3 H168363 7.718 4.654 4.467 -0.3652 -0.7474 0.1992 37263TIP3 H268364 7.867 4.629 4.464 -0.3405 -0.5596 -0.1811 37264TIP3 OH268365 5.403 1.771 4.077 0.3631 0.2416 -0.1025 37264TIP3 H168366 5.451 1.783 4.159 -0.4641 -2.2611 0.8421 37264TIP3 H268367 5.363 1.856 4.060 2.1928 1.3816 0.9761 37265TIP3 OH268368 0.903 3.028 8.498 0.1060 -0.3661 -0.0401 37265TIP3 H168369 0.812 3.000 8.486 -0.3541 1.5118 -1.4705 37265TIP3 H268370 0.921 3.081 8.421 2.5449 -0.9270 0.0716 37266TIP3 OH268371 11.224 2.703 8.449 0.0696 0.1864 0.4299 37266TIP3 H168372 11.262 2.790 8.443 -1.9846 1.0386 -0.9074 37266TIP3 H268373 11.164 2.696 8.375 -0.8145 -1.8700 1.2383 37267TIP3 OH268374 8.841 7.930 12.735 0.3614 0.6673 -0.0613 37267TIP3 H168375 8.770 7.966 12.683 1.1554 0.8539 -1.0603 37267TIP3 H268376 8.919 7.975 12.703 1.8609 -3.3745 -3.1271 37268TIP3 OH268377 10.017 11.800 11.629 -0.6245 0.0937 -0.4280 37268TIP3 H168378 10.074 11.765 11.561 -0.1070 -0.8384 0.4530 37268TIP3 H268379 10.076 11.850 11.686 -0.6228 -1.0668 0.6178 37269TIP3 OH268380 10.645 10.146 12.033 -0.4235 -0.5390 0.7870 37269TIP3 H168381 10.645 10.086 11.959 -1.4061 -0.9921 1.1438 37269TIP3 H268382 10.576 10.210 12.012 -0.5847 -0.5665 1.2195 37270TIP3 OH268383 8.807 11.496 9.160 -0.0974 -0.6735 -0.1805 37270TIP3 H168384 8.839 11.584 9.144 -0.1361 -0.5756 0.2567 37270TIP3 H268385 8.857 11.466 9.237 -1.8137 -0.0874 1.2369 37271TIP3 OH268386 9.667 0.039 8.522 0.2846 0.1531 -0.2408 37271TIP3 H168387 9.580 0.040 8.482 0.4653 -1.2939 -0.7337 37271TIP3 H268388 9.702 -0.047 8.499 1.3704 0.2493 0.9789 37272TIP3 OH268389 7.973 5.330 12.940 -0.2627 0.1099 0.8204 37272TIP3 H168390 8.026 5.405 12.912 -0.9749 0.3514 0.0959 37272TIP3 H268391 8.037 5.262 12.960 0.3111 0.2031 -0.6032 37273TIP3 OH268392 3.459 9.011 0.480 -0.1327 -0.0658 -0.4358 37273TIP3 H168393 3.526 9.017 0.412 -0.3669 -0.3168 -0.6889 37273TIP3 H268394 3.386 8.967 0.438 -0.7400 0.8663 -0.3743 37274TIP3 OH268395 2.169 0.284 0.065 -0.0825 0.4184 -0.4884 37274TIP3 H168396 2.200 0.199 0.033 0.9586 0.0543 1.3087 37274TIP3 H268397 2.228 0.348 0.024 2.4118 -0.1730 1.8582 37275TIP3 OH268398 5.485 6.129 10.384 0.4370 -0.3142 0.0690 37275TIP3 H168399 5.410 6.075 10.360 -0.3901 0.9687 -0.3201 37275TIP3 H268400 5.457 6.175 10.463 -0.0561 1.7852 -1.2419 37276TIP3 OH268401 4.326 1.084 11.614 0.3772 0.7082 -0.1012 37276TIP3 H168402 4.369 0.998 11.610 0.3796 0.6916 0.2198 37276TIP3 H268403 4.310 1.108 11.523 -0.6993 -0.1773 -0.1683 37277TIP3 OH268404 2.039 7.033 11.168 0.5186 0.7206 -0.0063 37277TIP3 H168405 1.992 7.060 11.247 1.1804 -0.7592 0.9279 37277TIP3 H268406 2.124 7.077 11.174 0.8461 0.0332 0.4971 37278TIP3 OH268407 1.436 6.226 1.388 -1.0086 0.2957 -0.7415 37278TIP3 H168408 1.367 6.166 1.358 -0.6463 -1.2208 1.2398 37278TIP3 H268409 1.507 6.213 1.325 -1.0870 -1.1034 -0.5919 37279TIP3 OH268410 6.700 8.221 0.267 0.6204 -0.4204 0.1989 37279TIP3 H168411 6.699 8.268 0.350 -0.8596 -1.7994 1.0419 37279TIP3 H268412 6.684 8.288 0.201 1.2148 0.6199 1.0857 37280TIP3 OH268413 9.092 8.919 9.540 0.0317 -0.2184 -0.0573 37280TIP3 H168414 9.002 8.887 9.539 0.3658 -1.1681 -0.8695 37280TIP3 H268415 9.094 8.982 9.612 -0.8726 -1.3968 1.0567 37281TIP3 OH268416 2.553 1.766 9.507 -0.0971 0.7895 0.1040 37281TIP3 H168417 2.543 1.843 9.562 -2.0622 0.5624 0.1342 37281TIP3 H268418 2.528 1.795 9.419 0.1873 0.4308 -0.1002 37282TIP3 OH268419 3.406 1.926 0.174 -0.5219 -0.0478 -0.0560 37282TIP3 H168420 3.492 1.957 0.143 -0.7595 -1.7004 -2.7194 37282TIP3 H268421 3.427 1.851 0.230 -0.1874 -0.6660 -0.9789 37283TIP3 OH268422 8.029 4.165 11.404 -0.2882 -0.0680 -0.0581 37283TIP3 H168423 7.953 4.131 11.450 -0.5169 -0.3858 -0.6682 37283TIP3 H268424 7.995 4.236 11.350 0.0829 0.7252 0.7288 37284TIP3 OH268425 5.107 9.627 10.665 0.2938 0.5987 -0.0806 37284TIP3 H168426 5.074 9.545 10.703 0.0932 0.9198 0.4453 37284TIP3 H268427 5.184 9.600 10.614 0.5007 0.1401 0.4593 37285TIP3 OH268428 5.221 10.208 0.955 -0.5338 0.4553 -0.1819 37285TIP3 H168429 5.179 10.130 0.991 0.6791 0.9803 2.6432 37285TIP3 H268430 5.230 10.267 1.030 2.2936 1.6549 -1.3223 37286TIP3 OH268431 0.354 11.146 2.917 0.1053 0.4469 -0.8752 37286TIP3 H168432 0.268 11.182 2.939 -0.2162 -1.0607 0.5087 37286TIP3 H268433 0.345 11.114 2.827 -1.6475 -1.9652 0.0429 37287TIP3 OH268434 4.649 5.928 2.899 0.0572 -0.0662 -0.0864 37287TIP3 H168435 4.641 6.013 2.941 0.6109 0.4086 -0.9082 37287TIP3 H268436 4.743 5.913 2.891 -0.0282 -0.1060 -1.2028 37288TIP3 OH268437 8.641 5.958 1.898 0.2778 0.4731 0.3530 37288TIP3 H168438 8.567 5.982 1.953 0.0618 -0.7913 0.6433 37288TIP3 H268439 8.647 5.863 1.906 0.8262 0.3603 -1.0754 37289TIP3 OH268440 11.455 1.732 12.995 0.7102 -0.3671 0.1476 37289TIP3 H168441 11.380 1.792 12.989 2.0532 1.2501 -1.5222 37289TIP3 H268442 11.419 1.653 13.036 -2.5108 -0.6072 -2.6953 37290TIP3 OH268443 4.989 11.459 2.706 0.1798 -0.0624 0.9008 37290TIP3 H168444 4.933 11.530 2.737 0.4838 0.2686 0.7014 37290TIP3 H268445 4.985 11.465 2.611 1.6422 0.8547 0.8588 37291TIP3 OH268446 8.509 2.832 10.516 -0.7893 0.0743 0.1040 37291TIP3 H168447 8.448 2.801 10.584 1.0520 -0.8344 1.4445 37291TIP3 H268448 8.583 2.771 10.522 1.3521 2.5463 0.2728 37292TIP3 OH268449 0.693 10.582 11.738 0.1672 -0.2044 -0.4860 37292TIP3 H168450 0.776 10.573 11.692 -0.0553 -1.6891 -0.6637 37292TIP3 H268451 0.627 10.590 11.669 0.2129 1.8355 -0.3363 37293TIP3 OH268452 4.842 0.881 11.762 0.4587 0.1891 0.3017 37293TIP3 H168453 4.798 0.959 11.728 0.9848 0.5293 0.3922 37293TIP3 H268454 4.773 0.832 11.807 -0.3846 -0.5069 -1.6117 37294TIP3 OH268455 7.639 2.177 10.030 0.3816 0.2395 -0.4427 37294TIP3 H168456 7.678 2.239 9.967 0.2482 -1.0070 -1.8081 37294TIP3 H268457 7.549 2.167 9.999 0.5885 -1.1210 -0.6384 37295TIP3 OH268458 8.231 2.247 2.454 0.6487 0.2058 -0.1339 37295TIP3 H168459 8.312 2.269 2.501 -2.0083 1.1033 4.6852 37295TIP3 H268460 8.216 2.155 2.474 1.0262 -0.3536 -2.1776 37296TIP3 OH268461 10.923 0.408 9.373 0.4748 -0.2584 -0.2272 37296TIP3 H168462 10.914 0.345 9.445 -0.8218 -0.2690 -0.3777 37296TIP3 H268463 10.966 0.359 9.303 1.2281 -0.4103 0.3289 37297TIP3 OH268464 5.880 9.925 2.126 0.1031 -0.0816 -0.7569 37297TIP3 H168465 5.941 9.993 2.096 -1.6415 2.5453 1.0923 37297TIP3 H268466 5.904 9.911 2.218 -0.5991 -0.7258 -0.6661 37298TIP3 OH268467 9.067 0.367 12.495 0.2996 0.0947 0.5352 37298TIP3 H168468 8.996 0.405 12.545 1.5474 1.3230 1.4555 37298TIP3 H268469 9.056 0.404 12.407 1.0712 2.1228 1.2344 37299TIP3 OH268470 9.250 5.684 1.820 -0.7960 0.8607 0.4717 37299TIP3 H168471 9.342 5.694 1.798 -0.9834 -1.0165 -1.4798 37299TIP3 H268472 9.249 5.675 1.915 1.3977 -1.9006 0.3578 37300TIP3 OH268473 11.136 6.249 11.302 -0.2124 -0.6219 0.0166 37300TIP3 H168474 11.121 6.262 11.208 0.2470 -1.2050 -0.1403 37300TIP3 H268475 11.084 6.318 11.344 2.5928 2.2107 -0.7854 37301TIP3 OH268476 9.549 2.188 11.283 0.4891 -0.5405 -0.4881 37301TIP3 H168477 9.534 2.097 11.256 2.5952 -0.7528 -1.1587 37301TIP3 H268478 9.462 2.227 11.285 -0.3349 -2.1736 -1.6759 37302TIP3 OH268479 2.336 5.612 3.614 -0.0513 0.2197 -0.1510 37302TIP3 H168480 2.258 5.576 3.573 -0.9644 -0.9069 2.4432 37302TIP3 H268481 2.304 5.684 3.668 1.1081 1.5632 -1.1712 37303TIP3 OH268482 4.512 6.121 3.759 0.1635 -0.1880 0.1856 37303TIP3 H168483 4.530 6.081 3.844 -0.0026 0.8687 0.7281 37303TIP3 H268484 4.439 6.181 3.774 -0.2589 -0.4139 -0.8324 37304TIP3 OH268485 11.237 1.459 1.493 0.3289 -0.1988 -0.2686 37304TIP3 H168486 11.163 1.418 1.447 1.3082 -2.2886 -0.1240 37304TIP3 H268487 11.309 1.453 1.431 0.9413 -0.3476 0.4420 37305TIP3 OH268488 5.947 0.885 0.063 0.0687 0.2000 0.2285 37305TIP3 H168489 5.971 0.957 0.005 0.2531 0.4707 0.6383 37305TIP3 H268490 5.992 0.904 0.145 1.2374 -1.1042 -0.0866 37306TIP3 OH268491 2.736 6.806 12.700 -0.4006 -0.0757 -0.3113 37306TIP3 H168492 2.728 6.759 12.783 0.3788 2.0173 1.0347 37306TIP3 H268493 2.738 6.738 12.633 1.8118 -2.0241 1.5851 37307TIP3 OH268494 3.156 5.789 1.976 0.4371 0.8414 0.9386 37307TIP3 H168495 3.241 5.765 1.939 0.6628 1.4241 1.0561 37307TIP3 H268496 3.175 5.866 2.030 0.2743 -0.4396 2.9394 37308TIP3 OH268497 10.490 6.649 12.260 -0.2947 -0.6340 -0.0648 37308TIP3 H168498 10.433 6.704 12.314 -0.0893 1.0583 -1.4957 37308TIP3 H268499 10.577 6.687 12.270 -0.0990 -0.8506 -0.8733 37309TIP3 OH268500 11.865 5.115 12.249 -0.1326 -0.2238 -0.0132 37309TIP3 H168501 11.817 5.032 12.252 -0.3266 -0.1340 -0.5328 37309TIP3 H268502 11.894 5.123 12.158 0.5077 -0.0678 0.1944 37310TIP3 OH268503 3.192 11.072 4.105 -0.8013 -0.5219 0.3258 37310TIP3 H168504 3.254 11.128 4.058 -0.6530 -0.2815 0.7977 37310TIP3 H268505 3.169 11.003 4.042 0.5819 -1.0863 0.4088 37311TIP3 OH268506 9.421 11.556 8.606 -0.2164 0.2379 -0.1427 37311TIP3 H168507 9.336 11.547 8.565 -1.8945 1.0776 2.8201 37311TIP3 H268508 9.459 11.635 8.567 -1.8751 1.2162 0.1682 37312TIP3 OH268509 5.114 10.366 3.035 -0.0663 -0.1945 -0.4913 37312TIP3 H168510 5.102 10.431 2.965 0.5178 2.0695 1.3638 37312TIP3 H268511 5.205 10.379 3.064 0.1102 -1.9806 -0.1289 37313TIP3 OH268512 3.159 1.126 2.460 -0.1198 0.3711 -0.3998 37313TIP3 H168513 3.235 1.107 2.515 0.0846 0.1433 -0.7564 37313TIP3 H268514 3.087 1.141 2.522 0.6075 2.4792 0.0202 37314TIP3 OH268515 4.417 5.895 12.670 -0.2555 -0.0258 0.2293 37314TIP3 H168516 4.341 5.854 12.713 0.5661 -0.8673 0.9260 37314TIP3 H268517 4.492 5.864 12.721 0.8427 -1.5374 -2.1603 37315TIP3 OH268518 2.927 1.928 4.306 -0.7093 -0.5785 0.1710 37315TIP3 H168519 2.975 1.957 4.383 1.8957 1.9781 -2.1435 37315TIP3 H268520 2.992 1.881 4.254 -1.8070 -0.4711 -1.3588 37316TIP3 OH268521 5.182 4.129 12.234 -0.0616 0.1022 0.5733 37316TIP3 H168522 5.121 4.202 12.222 0.3226 0.6071 1.5744 37316TIP3 H268523 5.268 4.171 12.236 0.2223 -0.4695 0.3978 37317TIP3 OH268524 4.994 9.345 8.179 -0.8918 -0.3848 -0.2989 37317TIP3 H168525 5.056 9.418 8.179 1.8581 -2.5219 -1.3932 37317TIP3 H268526 4.943 9.356 8.260 -1.8004 3.5602 -1.2222 37318TIP3 OH268527 3.859 9.529 3.002 -0.2269 -0.0929 0.3710 37318TIP3 H168528 3.805 9.482 2.939 -1.0551 -0.5631 1.4004 37318TIP3 H268529 3.934 9.560 2.951 -0.6255 -0.8780 -0.7288 37319TIP3 OH268530 2.878 11.265 12.015 0.2290 -0.2437 -0.0568 37319TIP3 H168531 2.898 11.178 11.982 -1.1527 -0.3255 -0.7486 37319TIP3 H268532 2.870 11.319 11.937 0.3658 0.3618 0.3357 37320TIP3 OH268533 11.501 2.974 3.899 -0.0809 0.4645 0.1496 37320TIP3 H168534 11.530 3.006 3.984 -2.0634 1.5093 0.4915 37320TIP3 H268535 11.505 2.879 3.906 2.5496 0.5134 0.3551 37321TIP3 OH268536 4.402 1.199 8.673 0.3406 0.2092 0.0870 37321TIP3 H168537 4.344 1.155 8.611 1.5602 -0.9097 -0.3234 37321TIP3 H268538 4.354 1.199 8.755 -0.3152 -0.5307 -0.2801 37322TIP3 OH268539 0.530 1.978 4.427 -0.5280 -0.0939 -0.4965 37322TIP3 H168540 0.496 2.036 4.360 -0.7704 0.9066 0.4642 37322TIP3 H268541 0.573 2.036 4.490 0.0500 -1.0438 0.0097 37323TIP3 OH268542 10.148 3.630 8.390 -0.0995 0.0627 -0.1827 37323TIP3 H168543 10.078 3.581 8.434 1.8053 -2.0060 0.7193 37323TIP3 H268544 10.222 3.626 8.450 0.7184 2.6888 -0.8538 37324TIP3 OH268545 11.809 1.867 3.609 0.4199 0.4998 0.7746 37324TIP3 H168546 11.716 1.847 3.615 0.3538 -1.0425 -2.7104 37324TIP3 H268547 11.813 1.949 3.560 0.8163 -0.5155 -0.9888 37325TIP3 OH268548 6.090 2.461 3.084 -0.4091 0.0300 0.3615 37325TIP3 H168549 6.097 2.495 3.173 3.2649 -0.8991 0.5826 37325TIP3 H268550 6.101 2.537 3.028 0.8865 0.1611 0.7709 37326TIP3 OH268551 10.368 4.876 0.785 -0.3866 0.3675 -0.1359 37326TIP3 H168552 10.421 4.796 0.779 -0.0073 0.4079 2.0093 37326TIP3 H268553 10.298 4.862 0.721 0.7460 -0.8187 -1.1956 37327TIP3 OH268554 3.741 2.309 10.408 0.0341 -0.1457 -0.4432 37327TIP3 H168555 3.825 2.353 10.399 0.3230 -0.7595 -0.8547 37327TIP3 H268556 3.728 2.299 10.502 -0.8513 2.3139 -0.2310 37328TIP3 OH268557 5.404 5.293 10.905 -0.1361 -0.2799 -0.1329 37328TIP3 H168558 5.421 5.245 10.986 -2.9406 1.1002 1.4317 37328TIP3 H268559 5.378 5.381 10.934 -0.6467 0.4404 -2.5496 37329TIP3 OH268560 11.874 8.062 11.194 -0.4398 0.3100 0.0094 37329TIP3 H168561 11.810 8.127 11.165 1.2243 1.8948 -0.3263 37329TIP3 H268562 11.896 8.089 11.283 0.6204 0.5393 -0.3079 37330TIP3 OH268563 0.231 2.898 3.113 0.5119 -0.0181 0.3971 37330TIP3 H168564 0.224 2.839 3.038 -0.2340 1.8650 -1.0658 37330TIP3 H268565 0.156 2.876 3.168 -0.7375 0.6638 -0.9804 37331TIP3 OH268566 0.477 1.825 10.426 -0.3385 -0.3178 0.3988 37331TIP3 H168567 0.437 1.799 10.343 1.4102 -0.5168 -0.4298 37331TIP3 H268568 0.454 1.918 10.435 0.0761 -0.0862 -0.7169 37332TIP3 OH268569 11.198 8.272 3.349 0.1111 0.0833 0.0146 37332TIP3 H168570 11.240 8.199 3.394 -1.8627 -1.3030 -0.2461 37332TIP3 H268571 11.167 8.235 3.266 -2.7901 0.5792 0.7681 37333TIP3 OH268572 11.184 9.486 3.762 -0.4556 0.6794 0.0260 37333TIP3 H168573 11.249 9.426 3.727 -0.6596 0.5678 -0.1659 37333TIP3 H268574 11.170 9.458 3.852 -2.1428 -0.9462 -0.6842 37334TIP3 OH268575 10.399 1.914 12.548 -0.2199 -0.1284 0.3723 37334TIP3 H168576 10.323 1.944 12.598 1.4759 2.2253 1.7357 37334TIP3 H268577 10.441 1.850 12.605 0.3827 0.7567 0.9500 37335TIP3 OH268578 8.649 10.682 2.127 -0.0750 0.0038 0.2094 37335TIP3 H168579 8.654 10.760 2.072 0.6086 0.0487 0.3301 37335TIP3 H268580 8.707 10.619 2.085 -0.3345 -0.3155 0.3217 37336TIP3 OH268581 6.216 3.948 4.184 0.2882 -0.8928 -0.0819 37336TIP3 H168582 6.172 3.942 4.269 0.8050 -3.5525 0.0863 37336TIP3 H268583 6.283 3.880 4.187 1.5627 0.1901 -1.9554 37337TIP3 OH268584 6.381 0.883 9.181 0.3913 -0.4365 -0.1021 37337TIP3 H168585 6.415 0.972 9.193 1.6863 -0.6953 -1.4832 37337TIP3 H268586 6.317 0.872 9.251 2.3895 0.4884 1.9885 37338TIP3 OH268587 3.028 6.677 3.456 -0.0894 -0.2326 0.1940 37338TIP3 H168588 3.042 6.719 3.371 0.7046 2.5403 1.5746 37338TIP3 H268589 3.060 6.588 3.444 1.4036 0.5078 -2.0222 37339TIP3 OH268590 0.083 4.749 1.191 0.5288 0.1852 0.4386 37339TIP3 H168591 0.162 4.707 1.223 1.8486 2.4596 0.3260 37339TIP3 H268592 0.039 4.781 1.269 -0.0532 -0.6333 0.4611 37340TIP3 OH268593 4.472 3.460 12.584 0.7937 -0.2242 0.4760 37340TIP3 H168594 4.471 3.537 12.528 -0.9954 0.4011 1.3162 37340TIP3 H268595 4.393 3.412 12.561 1.4863 -1.4278 0.5131 37341TIP3 OH268596 4.336 10.498 10.623 0.1616 -0.0376 -0.5450 37341TIP3 H168597 4.278 10.528 10.693 1.7563 -0.9864 1.2873 37341TIP3 H268598 4.383 10.577 10.596 0.1363 0.1954 0.0685 37342TIP3 OH268599 1.892 4.059 10.854 -0.1284 0.6580 0.0619 37342TIP3 H168600 1.851 4.003 10.920 0.0805 1.3028 0.7541 37342TIP3 H268601 1.845 4.142 10.860 0.5903 1.0703 0.1456 37343TIP3 OH268602 7.333 7.751 4.452 0.5174 0.4444 0.0381 37343TIP3 H168603 7.345 7.657 4.441 -0.2295 0.2380 0.7859 37343TIP3 H268604 7.332 7.763 4.547 -0.9088 0.9691 -0.0139 37344TIP3 OH268605 1.345 3.421 11.289 0.0773 -0.1244 -0.3373 37344TIP3 H168606 1.331 3.513 11.311 1.5586 -0.0716 0.4784 37344TIP3 H268607 1.438 3.414 11.268 -0.3873 -1.0891 -2.2836 37345TIP3 OH268608 1.310 9.219 9.345 -0.0236 0.1512 -0.2804 37345TIP3 H168609 1.226 9.237 9.304 -1.5953 -1.5710 1.9479 37345TIP3 H268610 1.341 9.304 9.377 -0.6306 0.8765 -1.5659 37346TIP3 OH268611 2.591 5.288 10.406 -0.0557 -0.3208 -0.1927 37346TIP3 H168612 2.583 5.222 10.337 0.4797 0.3265 -0.8832 37346TIP3 H268613 2.614 5.237 10.484 2.9439 -0.7805 -1.2354 37347TIP3 OH268614 7.873 5.000 3.469 0.1431 0.7119 0.7430 37347TIP3 H168615 7.841 4.910 3.469 0.8296 0.4570 0.0945 37347TIP3 H268616 7.854 5.032 3.381 0.5628 0.9570 0.7389 37348TIP3 OH268617 3.978 5.120 2.672 0.5073 0.2143 -0.4039 37348TIP3 H168618 4.037 5.055 2.635 0.4181 0.7005 -1.4329 37348TIP3 H268619 4.030 5.200 2.678 0.7246 -0.0130 1.1972 37349TIP3 OH268620 4.725 4.582 2.515 -0.2674 0.2695 -0.0604 37349TIP3 H168621 4.718 4.617 2.426 0.4512 -2.1612 -1.1660 37349TIP3 H268622 4.819 4.575 2.530 -0.3864 0.4052 0.7929 37350TIP3 OH268623 9.710 7.335 12.314 -0.2661 -0.1839 -0.7372 37350TIP3 H168624 9.693 7.242 12.332 0.6942 0.1757 2.9938 37350TIP3 H268625 9.627 7.379 12.334 0.0770 -0.0201 0.3994 37351TIP3 OH268626 5.575 7.983 10.155 -0.2682 -0.0972 -0.3583 37351TIP3 H168627 5.535 7.976 10.069 -0.7548 1.6402 -0.3057 37351TIP3 H268628 5.665 7.952 10.142 0.0420 1.2952 -1.7956 37352TIP3 OH268629 10.868 4.057 8.785 0.2505 0.1097 0.0209 37352TIP3 H168630 10.861 4.074 8.691 3.3033 0.8474 -0.1581 37352TIP3 H268631 10.807 4.119 8.825 1.0540 1.8630 -1.3616 37353TIP3 OH268632 2.322 7.010 4.261 -0.0883 -0.1019 0.3101 37353TIP3 H168633 2.280 7.049 4.184 1.1774 1.4695 0.3493 37353TIP3 H268634 2.309 6.916 4.251 -1.1779 0.1586 -1.0708 37354TIP3 OH268635 9.127 3.960 10.748 -0.0826 -0.3417 -0.1273 37354TIP3 H168636 9.160 3.871 10.750 -0.6319 -0.5784 -0.9455 37354TIP3 H268637 9.032 3.951 10.755 -0.4347 -0.0715 -3.1090 37355TIP3 OH268638 2.633 5.072 12.280 -0.4632 0.2941 0.0767 37355TIP3 H168639 2.712 5.018 12.283 -1.6489 -1.5374 -0.0860 37355TIP3 H268640 2.561 5.011 12.296 -2.0551 1.4298 -2.0982 37356TIP3 OH268641 9.335 11.159 0.440 0.2598 -0.6539 0.1880 37356TIP3 H168642 9.300 11.184 0.526 2.3118 2.2662 0.3364 37356TIP3 H268643 9.420 11.119 0.460 1.5179 1.5385 -0.4206 37357TIP3 OH268644 1.867 3.634 12.207 0.1126 0.3877 -0.0163 37357TIP3 H168645 1.785 3.683 12.213 0.2932 0.6647 0.2452 37357TIP3 H268646 1.925 3.677 12.270 0.3945 0.0694 -0.0553 37358TIP3 OH268647 1.675 8.962 10.636 -0.0829 0.2075 0.2020 37358TIP3 H168648 1.750 8.912 10.603 0.0321 1.4446 -1.5883 37358TIP3 H268649 1.711 9.014 10.708 1.0269 1.3305 -1.1006 37359TIP3 OH268650 5.308 4.437 2.462 0.0144 0.7527 -0.1234 37359TIP3 H168651 5.261 4.355 2.443 1.4730 0.6912 -4.5818 37359TIP3 H268652 5.399 4.411 2.473 0.0700 1.5614 1.8271 37360TIP3 OH268653 8.334 3.621 12.710 -0.1410 0.8099 -0.6562 37360TIP3 H168654 8.402 3.578 12.761 -0.5513 -0.1230 -0.8688 37360TIP3 H268655 8.380 3.658 12.635 0.3486 1.5131 -0.0215 37361TIP3 OH268656 11.390 9.897 12.026 -0.1102 0.4600 0.6090 37361TIP3 H168657 11.387 9.976 11.972 -3.0528 1.4621 2.0537 37361TIP3 H268658 11.398 9.929 12.115 0.0385 -0.9839 1.1450 37362TIP3 OH268659 1.580 2.561 9.031 0.0756 -0.1482 -0.1675 37362TIP3 H168660 1.600 2.469 9.014 -2.9252 -1.1388 1.0333 37362TIP3 H268661 1.583 2.570 9.126 -1.4587 0.4775 -0.1460 37363TIP3 OH268662 11.216 5.729 9.553 0.1801 0.1186 0.0655 37363TIP3 H168663 11.304 5.690 9.554 0.1326 0.0186 0.8340 37363TIP3 H268664 11.217 5.789 9.479 1.8250 2.2331 1.6537 37364TIP3 OH268665 9.857 10.626 2.877 -1.0428 -0.2365 0.1973 37364TIP3 H168666 9.784 10.683 2.852 -0.3558 1.0988 1.1373 37364TIP3 H268667 9.896 10.669 2.953 -1.4912 -2.8069 1.9881 37365TIP3 OH268668 10.078 8.285 0.981 -0.2346 0.5100 -0.1759 37365TIP3 H168669 10.061 8.247 0.895 -0.1342 1.3237 -0.5742 37365TIP3 H268670 10.109 8.374 0.962 -2.1331 1.4306 0.7411 37366TIP3 OH268671 7.947 4.946 10.788 0.6870 -0.2288 0.3111 37366TIP3 H168672 7.992 4.905 10.862 -1.3022 -2.3950 0.4631 37366TIP3 H268673 7.967 4.889 10.714 2.3548 1.7159 -0.8376 37367TIP3 OH268674 4.434 6.448 3.890 -0.1391 -0.3283 0.6905 37367TIP3 H168675 4.520 6.412 3.908 0.9672 1.6516 -0.2748 37367TIP3 H268676 4.400 6.473 3.976 0.8312 0.0613 0.9745 37368TIP3 OH268677 8.938 0.304 10.506 0.0731 -0.1747 0.4605 37368TIP3 H168678 9.014 0.302 10.565 1.1413 0.2665 -0.8361 37368TIP3 H268679 8.946 0.223 10.454 0.0611 0.2125 -0.1543 37369TIP3 OH268680 0.445 11.867 4.266 -0.0497 -0.2995 0.3027 37369TIP3 H168681 0.367 11.813 4.255 0.5178 -1.5802 2.1618 37369TIP3 H268682 0.448 11.888 4.359 2.7677 -1.8934 0.7156 37370TIP3 OH268683 1.675 5.863 3.484 -0.1877 -0.2794 -0.7790 37370TIP3 H168684 1.755 5.859 3.536 -0.6027 2.8859 0.3404 37370TIP3 H268685 1.607 5.885 3.548 -1.0121 2.0854 -2.3325 37371TIP3 OH268686 11.646 5.031 0.515 0.7078 -0.3449 0.0555 37371TIP3 H168687 11.667 5.113 0.469 0.9361 0.0258 0.8031 37371TIP3 H268688 11.729 4.983 0.518 1.0776 0.3308 1.4431 37372TIP3 OH268689 7.227 10.473 0.649 0.7073 0.1567 -0.1021 37372TIP3 H168690 7.230 10.440 0.739 0.5289 -0.8679 -0.4504 37372TIP3 H268691 7.289 10.545 0.648 -0.1608 0.9628 1.1298 37373TIP3 OH268692 10.836 2.907 2.860 0.6500 0.4829 0.3142 37373TIP3 H168693 10.822 2.925 2.768 -0.2393 0.5641 0.4560 37373TIP3 H268694 10.890 2.828 2.861 -0.1081 -0.0551 -0.2780 37374TIP3 OH268695 6.291 8.853 10.845 0.1724 0.5264 0.0198 37374TIP3 H168696 6.213 8.886 10.801 -2.4620 -1.2504 2.9071 37374TIP3 H268697 6.304 8.766 10.808 0.5370 0.6564 -0.1603 37375TIP3 OH268698 3.528 5.664 9.192 -0.2167 0.0467 -0.0605 37375TIP3 H168699 3.572 5.722 9.129 1.1622 -1.1946 -0.2995 37375TIP3 H268700 3.486 5.723 9.254 0.9256 1.3134 -0.4416 37376TIP3 OH268701 10.433 1.130 10.146 -0.6768 -0.7960 0.3976 37376TIP3 H168702 10.506 1.185 10.118 -0.3111 -0.2278 2.3290 37376TIP3 H268703 10.395 1.097 10.065 0.4885 0.5024 -0.7201 37377TIP3 OH268704 9.728 7.685 2.283 -0.1399 0.1410 0.0850 37377TIP3 H168705 9.791 7.629 2.327 0.7458 1.0525 0.0227 37377TIP3 H268706 9.749 7.677 2.190 -1.7094 -1.4247 -0.1901 37378TIP3 OH268707 5.432 7.412 1.006 -0.3553 0.3717 -0.2539 37378TIP3 H168708 5.383 7.346 0.956 0.8339 0.4653 -1.6239 37378TIP3 H268709 5.399 7.496 0.974 0.1081 0.4289 -0.6045 37379TIP3 OH268710 3.830 10.644 9.761 -0.7322 0.6293 0.1689 37379TIP3 H168711 3.763 10.621 9.826 0.5780 0.2435 1.4430 37379TIP3 H268712 3.808 10.733 9.735 -1.3947 0.7350 1.0147 37380TIP3 OH268713 5.918 7.301 12.329 0.2111 0.0655 0.0440 37380TIP3 H168714 5.920 7.377 12.387 -3.4306 0.4109 -0.0725 37380TIP3 H268715 5.947 7.335 12.244 -1.0976 1.3130 0.0610 37381TIP3 OH268716 6.657 11.886 3.459 0.6592 0.1488 -0.2587 37381TIP3 H168717 6.630 11.808 3.412 -1.4505 -0.0764 1.1623 37381TIP3 H268718 6.617 11.958 3.410 -0.0437 0.0505 0.1462 37382TIP3 OH268719 7.394 5.067 1.042 0.1279 0.1333 -0.1826 37382TIP3 H168720 7.434 4.990 1.003 0.1293 0.7034 -1.3384 37382TIP3 H268721 7.312 5.079 0.995 0.1252 0.8421 -0.0166 37383TIP3 OH268722 2.541 4.382 2.385 -0.0295 0.4582 0.2352 37383TIP3 H168723 2.460 4.383 2.436 -1.4172 0.2713 -1.8340 37383TIP3 H268724 2.550 4.291 2.356 1.4823 0.2611 1.2234 37384TIP3 OH268725 1.419 5.499 11.891 0.0262 0.7320 -0.0464 37384TIP3 H168726 1.464 5.582 11.905 3.0413 -1.0009 1.8816 37384TIP3 H268727 1.456 5.465 11.809 -0.4079 0.8398 -0.2854 37385TIP3 OH268728 2.218 8.769 0.144 0.0883 -0.0337 0.3805 37385TIP3 H168729 2.272 8.766 0.224 -0.9108 -3.1301 1.0531 37385TIP3 H268730 2.129 8.752 0.175 -0.3535 -1.0653 -1.3561 37386TIP3 OH268731 10.160 9.778 0.885 0.1047 -0.1510 0.4998 37386TIP3 H168732 10.078 9.810 0.845 1.5096 -0.1515 -2.6549 37386TIP3 H268733 10.137 9.692 0.920 -1.6289 0.5736 1.3022 37387TIP3 OH268734 9.307 9.239 10.998 0.1764 0.4769 0.2893 37387TIP3 H168735 9.285 9.228 11.091 -1.4664 -0.6982 -0.2018 37387TIP3 H268736 9.403 9.233 10.996 0.1498 -1.6352 1.6677 37388TIP3 OH268737 4.579 9.744 3.307 0.2244 0.0478 -0.1132 37388TIP3 H168738 4.497 9.721 3.350 1.1247 -1.5041 0.8711 37388TIP3 H268739 4.643 9.750 3.379 0.6649 3.0759 -0.6088 37389TIP3 OH268740 1.037 8.088 4.373 -0.8076 -0.1878 -0.1102 37389TIP3 H168741 1.121 8.093 4.418 -0.8777 2.4717 -0.1115 37389TIP3 H268742 0.985 8.029 4.426 0.9254 -1.6231 0.0865 37390TIP3 OH268743 1.250 8.162 1.450 0.3920 0.6892 0.1925 37390TIP3 H168744 1.232 8.165 1.356 1.2244 2.0427 0.0614 37390TIP3 H268745 1.200 8.087 1.481 0.0600 0.2510 -1.3202 37391TIP3 OH268746 5.264 5.496 8.674 -0.0942 0.4566 0.8371 37391TIP3 H168747 5.289 5.419 8.623 -1.5477 1.2337 -1.1880 37391TIP3 H268748 5.192 5.535 8.625 0.6249 3.1659 1.7333 37392TIP3 OH268749 8.946 9.361 0.372 -0.5023 -0.1077 -0.4359 37392TIP3 H168750 8.981 9.273 0.362 -1.6648 -0.4717 -1.5865 37392TIP3 H268751 8.855 9.349 0.398 -0.0272 0.8180 1.9088 37393TIP3 OH268752 6.374 6.978 1.182 0.2107 0.2724 0.3022 37393TIP3 H168753 6.311 7.029 1.131 0.0340 -0.5324 -0.3170 37393TIP3 H268754 6.351 6.887 1.164 2.5765 -0.0967 -1.3082 37394TIP3 OH268755 9.395 0.780 2.146 0.0851 0.4392 -0.5198 37394TIP3 H168756 9.419 0.823 2.064 2.2976 -1.1107 -0.7980 37394TIP3 H268757 9.422 0.689 2.133 -3.7966 -1.0193 0.2481 37395TIP3 OH268758 0.923 7.780 2.224 0.5274 0.2768 -0.5181 37395TIP3 H168759 0.907 7.759 2.316 0.3382 -0.1990 -0.6555 37395TIP3 H268760 1.008 7.739 2.205 -0.2701 -1.2276 -1.0391 37396TIP3 OH268761 6.267 11.701 10.317 -0.4346 -0.2305 -0.4550 37396TIP3 H168762 6.350 11.715 10.270 0.5445 2.1644 1.7642 37396TIP3 H268763 6.210 11.771 10.286 -1.0057 -0.7225 -0.5480 37397TIP3 OH268764 4.836 10.705 3.584 -0.2869 -0.1601 0.3413 37397TIP3 H168765 4.763 10.645 3.571 0.6530 -1.0594 -1.2677 37397TIP3 H268766 4.821 10.775 3.520 0.5847 -0.7369 -0.5395 37398TIP3 OH268767 8.821 4.533 10.901 0.6374 -0.2760 0.7030 37398TIP3 H168768 8.803 4.559 10.991 0.7104 -0.4289 0.7615 37398TIP3 H268769 8.849 4.441 10.907 -1.2103 -0.9064 0.3158 37399TIP3 OH268770 4.703 5.350 11.429 0.0539 0.0505 0.5585 37399TIP3 H168771 4.774 5.291 11.402 -0.9253 -1.3159 0.8122 37399TIP3 H268772 4.624 5.296 11.420 -0.9730 1.5967 0.0729 37400TIP3 OH268773 11.283 4.758 2.753 0.3207 -0.3316 0.1964 37400TIP3 H168774 11.294 4.739 2.660 1.6662 -1.3251 0.5272 37400TIP3 H268775 11.372 4.773 2.785 -0.1160 -0.1281 1.3523 37401TIP3 OH268776 1.992 11.663 9.309 -0.4762 -0.2945 0.6436 37401TIP3 H168777 2.063 11.683 9.248 0.1765 0.0184 1.4804 37401TIP3 H268778 1.992 11.738 9.370 -3.2824 1.0932 -0.8850 37402TIP3 OH268779 4.634 8.394 8.680 0.8809 0.6767 0.2819 37402TIP3 H168780 4.655 8.459 8.613 -0.0664 -0.4467 -1.1804 37402TIP3 H268781 4.590 8.443 8.749 -1.2312 1.4165 -1.4878 37403TIP3 OH268782 2.362 8.801 12.908 -0.0282 -0.0234 0.4770 37403TIP3 H168783 2.421 8.741 12.861 0.9800 0.9808 0.4093 37403TIP3 H268784 2.318 8.746 12.973 1.1233 -0.7723 0.6477 37404TIP3 OH268785 7.039 7.212 11.598 0.3023 -0.5460 -0.6036 37404TIP3 H168786 7.133 7.231 11.605 0.4931 -1.6361 0.1138 37404TIP3 H268787 7.034 7.136 11.540 -0.1824 -0.1505 -1.0827 37405TIP3 OH268788 11.031 5.151 0.050 0.1326 -0.0482 0.0066 37405TIP3 H168789 10.955 5.109 0.090 0.6521 -0.5126 0.5378 37405TIP3 H268790 11.081 5.187 0.124 0.2038 0.6365 -0.3696 37406TIP3 OH268791 3.570 10.374 8.866 0.2992 0.1647 0.2851 37406TIP3 H168792 3.650 10.349 8.912 -0.0539 -2.0507 -0.1764 37406TIP3 H268793 3.601 10.422 8.789 1.3614 -2.1337 -0.8149 37407TIP3 OH268794 11.596 6.673 12.380 0.7104 0.7053 0.3401 37407TIP3 H168795 11.550 6.590 12.370 0.1775 0.8451 1.4296 37407TIP3 H268796 11.642 6.686 12.297 -1.9506 1.0053 -1.2053 37408TIP3 OH268797 6.636 7.346 1.120 -0.2630 0.2165 0.1570 37408TIP3 H168798 6.719 7.311 1.087 -0.9352 -2.4326 1.0891 37408TIP3 H268799 6.631 7.317 1.211 -2.7343 -0.7909 -0.2099 37409TIP3 OH268800 10.924 10.271 1.668 -0.5079 -0.3108 -0.2755 37409TIP3 H168801 11.015 10.257 1.695 -0.4942 1.8991 1.0555 37409TIP3 H268802 10.883 10.314 1.743 -2.4267 -0.4377 -1.1934 37410TIP3 OH268803 7.890 3.679 11.815 -0.1340 0.0448 0.0550 37410TIP3 H168804 7.875 3.756 11.870 -1.5791 -0.8550 0.9935 37410TIP3 H268805 7.840 3.696 11.736 -0.7230 -0.0447 0.3976 37411TIP3 OH268806 9.728 7.253 10.301 0.4461 -0.1790 -0.0463 37411TIP3 H168807 9.746 7.264 10.394 0.2564 1.0543 -0.1478 37411TIP3 H268808 9.810 7.278 10.258 0.1602 0.4122 -0.2585 37412TIP3 OH268809 5.011 1.253 0.151 -0.2267 0.3307 0.5221 37412TIP3 H168810 5.070 1.249 0.075 0.6494 -1.0420 1.2281 37412TIP3 H268811 4.959 1.332 0.137 -0.2352 0.0034 -1.6045 37413TIP3 OH268812 9.471 9.473 1.124 -0.0095 0.3860 0.1400 37413TIP3 H168813 9.376 9.470 1.117 0.0153 1.3648 -0.8908 37413TIP3 H268814 9.502 9.410 1.058 0.0683 -0.8633 1.3220 37414TIP3 OH268815 8.099 9.210 0.393 0.5360 -0.2869 -0.0739 37414TIP3 H168816 8.072 9.119 0.382 2.4468 -0.9070 -0.0305 37414TIP3 H268817 8.172 9.206 0.455 -0.6392 1.5352 1.5521 37415TIP3 OH268818 5.948 11.289 1.912 0.2278 0.0403 0.0378 37415TIP3 H168819 5.952 11.230 1.836 1.1365 0.3901 -0.1892 37415TIP3 H268820 5.858 11.321 1.912 -0.8092 -2.5783 1.1126 37416TIP3 OH268821 4.715 8.943 11.346 -0.5019 -0.6981 -0.4808 37416TIP3 H168822 4.807 8.923 11.365 -1.0592 -2.2977 0.8562 37416TIP3 H268823 4.714 8.967 11.254 1.4041 0.4511 -0.2557 37417TIP3 OH268824 9.161 11.477 2.770 0.2832 0.1286 -0.3402 37417TIP3 H168825 9.073 11.499 2.799 1.2800 1.4954 1.9669 37417TIP3 H268826 9.201 11.435 2.846 1.8865 0.3069 -1.0473 37418TIP3 OH268827 3.302 3.281 1.195 -0.0039 -0.3534 -0.1390 37418TIP3 H168828 3.344 3.289 1.109 0.0574 -2.6116 -0.3702 37418TIP3 H268829 3.209 3.280 1.176 0.0154 -1.1369 -0.2393 37419TIP3 OH268830 1.157 10.489 0.816 -0.0642 0.0734 0.3571 37419TIP3 H168831 1.078 10.436 0.815 1.1846 -1.8664 -0.5190 37419TIP3 H268832 1.218 10.441 0.873 0.7406 1.1529 0.4443 37420TIP3 OH268833 4.291 7.949 9.792 -0.0797 0.2101 0.3983 37420TIP3 H168834 4.323 7.996 9.715 -0.8025 1.2975 0.7267 37420TIP3 H268835 4.198 7.936 9.775 0.1130 -1.1393 0.3131 37421TIP3 OH268836 9.198 3.990 3.781 0.6514 0.5087 0.2208 37421TIP3 H168837 9.106 3.985 3.754 1.0714 -0.5942 -1.1102 37421TIP3 H268838 9.209 4.080 3.812 -1.0590 0.4477 1.1596 37422TIP3 OH268839 0.452 1.949 4.046 -0.2463 -0.0163 -0.1189 37422TIP3 H168840 0.414 1.969 3.961 1.1502 -0.2649 -0.8266 37422TIP3 H268841 0.413 2.014 4.106 -0.6626 0.6394 -1.0840 37423TIP3 OH268842 9.422 10.685 2.778 -0.3005 0.5293 -0.3780 37423TIP3 H168843 9.498 10.630 2.760 0.7229 0.2522 3.7171 37423TIP3 H268844 9.455 10.753 2.837 -2.8851 1.3601 0.2408 37424TIP3 OH268845 3.690 6.364 1.273 -0.0007 0.0636 -0.5742 37424TIP3 H168846 3.640 6.287 1.301 -0.3152 0.4638 -0.0188 37424TIP3 H268847 3.782 6.338 1.284 -0.1121 -0.0240 0.1785 37425TIP3 OH268848 0.778 1.516 4.439 0.2187 -0.1110 0.0527 37425TIP3 H168849 0.758 1.460 4.514 1.0745 -0.2157 0.2114 37425TIP3 H268850 0.751 1.604 4.467 -2.6994 -0.6305 -0.8057 37426TIP3 OH268851 3.190 7.203 1.013 -1.0144 -0.2225 0.6077 37426TIP3 H168852 3.200 7.167 0.925 -0.4650 0.4577 0.3831 37426TIP3 H268853 3.111 7.255 1.009 -0.7029 0.2365 0.3643 37427TIP3 OH268854 3.123 9.886 9.174 0.8362 0.2641 -0.0334 37427TIP3 H168855 3.104 9.902 9.082 -0.8491 -0.9455 0.0502 37427TIP3 H268856 3.115 9.971 9.216 0.1809 0.5974 -0.8078 37428TIP3 OH268857 1.409 3.892 11.475 0.0278 0.1106 -0.0951 37428TIP3 H168858 1.460 3.967 11.506 -0.1380 0.1776 0.0218 37428TIP3 H268859 1.338 3.885 11.539 -0.6104 0.5598 -0.7365 37429TIP3 OH268860 6.023 1.374 11.640 0.1687 0.1126 -0.1731 37429TIP3 H168861 6.002 1.283 11.660 0.6681 -0.2429 -1.2138 37429TIP3 H268862 6.119 1.378 11.646 0.1630 0.5304 -0.3241 37430TIP3 OH268863 11.281 7.784 11.305 -0.5156 -0.3402 -0.5544 37430TIP3 H168864 11.193 7.811 11.277 0.5130 0.8468 -2.9682 37430TIP3 H268865 11.310 7.724 11.237 0.4797 -0.8767 0.3187 37431TIP3 OH268866 10.908 4.794 0.090 -0.0438 -0.2153 0.1528 37431TIP3 H168867 10.865 4.780 0.175 -0.4716 -1.1728 -0.2106 37431TIP3 H268868 10.992 4.749 0.097 -0.6692 -1.5022 -0.4023 37432TIP3 OH268869 7.490 10.265 3.331 0.1585 0.4154 0.2749 37432TIP3 H168870 7.565 10.321 3.314 -0.2517 0.5369 -1.3490 37432TIP3 H268871 7.528 10.180 3.354 0.8152 0.4334 -0.6707 37433TIP3 OH268872 5.101 7.782 10.123 0.0754 -0.0323 0.2308 37433TIP3 H168873 5.110 7.876 10.140 1.5890 -0.2717 0.9573 37433TIP3 H268874 5.136 7.740 10.202 0.1851 -1.2113 -0.4168 37434TIP3 OH268875 6.295 4.089 1.450 -0.9832 -0.3779 -0.1757 37434TIP3 H168876 6.368 4.088 1.512 1.2268 -2.1072 -2.5943 37434TIP3 H268877 6.258 4.001 1.455 -0.1095 -0.8924 -1.9277 37435TIP3 OH268878 3.259 8.941 12.106 0.1838 0.1561 -0.3297 37435TIP3 H168879 3.181 8.932 12.051 -2.5583 1.2428 3.0068 37435TIP3 H268880 3.258 8.863 12.162 1.4032 0.2965 -0.0891 37436TIP3 OH268881 4.398 6.864 3.595 -0.8733 -0.2955 0.0725 37436TIP3 H168882 4.355 6.834 3.515 0.1976 2.0384 -1.4932 37436TIP3 H268883 4.487 6.831 3.588 -1.3719 -2.1322 1.5742 37437TIP3 OH268884 7.242 6.622 3.743 0.0640 -0.1448 0.0130 37437TIP3 H168885 7.164 6.655 3.698 0.1794 -1.8332 -1.5548 37437TIP3 H268886 7.315 6.651 3.688 0.3005 -1.1922 -0.2425 37438TIP3 OH268887 6.618 1.139 12.068 0.0224 -0.2522 -0.4478 37438TIP3 H168888 6.701 1.144 12.116 -0.8805 -1.3127 1.2934 37438TIP3 H268889 6.633 1.074 12.000 -0.1235 -2.4494 1.5234 37439TIP3 OH268890 6.187 9.790 2.708 0.1383 0.0901 0.4040 37439TIP3 H168891 6.109 9.735 2.707 -0.5243 0.8707 2.4410 37439TIP3 H268892 6.157 9.873 2.746 1.6073 1.0046 -0.3644 37440TIP3 OH268893 7.282 9.354 4.034 -0.0233 0.2731 -0.0984 37440TIP3 H168894 7.327 9.379 3.954 -0.2599 0.6387 -0.1182 37440TIP3 H268895 7.233 9.275 4.011 1.1792 -0.5667 0.1158 37441TIP3 OH268896 7.479 7.137 4.365 0.8365 -0.7893 0.4083 37441TIP3 H168897 7.542 7.096 4.424 1.2393 -0.4225 0.2381 37441TIP3 H268898 7.489 7.231 4.380 -0.6694 -0.7634 1.3936 37442TIP3 OH268899 1.085 5.342 10.460 0.4973 -0.5989 0.1921 37442TIP3 H168900 1.054 5.426 10.493 2.7270 -0.0234 1.0551 37442TIP3 H268901 1.120 5.363 10.373 1.5913 -0.4551 0.6424 37443TIP3 OH268902 1.447 0.077 4.065 -0.5416 -0.0594 0.7488 37443TIP3 H168903 1.426 -0.016 4.081 -3.4523 0.5873 1.3736 37443TIP3 H268904 1.542 0.079 4.056 -0.4701 -3.3416 -0.9685 37444TIP3 OH268905 10.013 11.391 9.349 0.0810 0.6581 -0.0619 37444TIP3 H168906 9.944 11.414 9.411 0.4005 1.0066 0.1643 37444TIP3 H268907 10.092 11.385 9.401 -0.2408 -2.8183 0.2672 37445TIP3 OH268908 7.960 3.651 2.810 0.2626 0.1184 -0.3838 37445TIP3 H168909 7.873 3.685 2.787 0.3115 0.8838 0.5559 37445TIP3 H268910 7.942 3.565 2.849 -0.1561 0.6720 0.6715 37446TIP3 OH268911 9.283 4.908 9.397 -0.3050 -0.1379 0.1044 37446TIP3 H168912 9.305 4.872 9.311 1.0717 -0.7852 0.6907 37446TIP3 H268913 9.251 4.997 9.379 1.6051 0.3794 -0.9536 37447TIP3 OH268914 10.086 1.869 2.749 -0.7982 -0.7146 0.2754 37447TIP3 H168915 10.114 1.885 2.659 -0.7441 -0.6404 0.3044 37447TIP3 H268916 10.035 1.789 2.745 0.7673 -1.7661 0.4839 37448TIP3 OH268917 7.345 4.591 0.864 0.2990 0.5110 -0.0204 37448TIP3 H168918 7.302 4.562 0.945 -0.3526 -0.5296 -0.7250 37448TIP3 H268919 7.363 4.511 0.816 -0.6126 1.1835 -1.5509 37449TIP3 OH268920 0.500 3.089 11.420 -0.2959 0.4184 0.4870 37449TIP3 H168921 0.442 3.045 11.358 -0.7073 1.5020 0.0798 37449TIP3 H268922 0.525 3.020 11.482 -3.4100 0.2736 1.7515 37450TIP3 OH268923 5.433 4.337 11.922 0.4523 -0.0390 0.6850 37450TIP3 H168924 5.483 4.414 11.899 0.5991 -0.3745 -0.1588 37450TIP3 H268925 5.467 4.310 12.007 -0.1225 1.2521 1.3506 37451TIP3 OH268926 6.007 2.562 11.113 -0.5078 0.1712 0.1477 37451TIP3 H168927 5.935 2.593 11.167 -0.6409 -0.5027 0.3622 37451TIP3 H268928 6.086 2.577 11.166 -0.6279 -0.3924 0.4883 37452TIP3 OH268929 2.411 8.098 3.190 0.0170 -0.5240 -0.0626 37452TIP3 H168930 2.381 8.066 3.276 -0.9867 0.6326 0.0398 37452TIP3 H268931 2.506 8.088 3.193 -0.1525 -2.4055 0.3874 37453TIP3 OH268932 10.751 10.995 3.163 -0.0397 0.0532 -0.3751 37453TIP3 H168933 10.687 11.007 3.093 -0.3986 1.2573 0.1265 37453TIP3 H268934 10.698 10.988 3.242 0.3624 -1.3049 -0.2004 37454TIP3 OH268935 10.031 11.511 12.529 0.3204 0.2844 -0.2389 37454TIP3 H168936 9.959 11.479 12.584 0.1187 -0.3224 -0.8385 37454TIP3 H268937 10.084 11.564 12.588 -1.5106 2.1748 -0.1639 37455TIP3 OH268938 2.162 3.829 11.240 0.0428 0.0052 -0.0189 37455TIP3 H168939 2.219 3.793 11.308 1.0154 0.0888 -0.7645 37455TIP3 H268940 2.102 3.888 11.287 1.9700 1.6148 0.5647 37456TIP3 OH268941 1.425 7.106 2.920 -0.7240 0.0151 0.8481 37456TIP3 H168942 1.456 7.195 2.939 1.8572 -0.2986 -1.2861 37456TIP3 H268943 1.336 7.118 2.886 -0.0155 1.9867 -0.5253 37457TIP3 OH268944 1.963 7.295 1.595 0.7279 0.3554 0.0126 37457TIP3 H168945 2.001 7.364 1.540 2.0978 -0.4880 -0.1378 37457TIP3 H268946 1.901 7.250 1.537 0.8045 0.6277 -0.2826 37458TIP3 OH268947 4.204 4.984 4.072 0.5057 -0.3945 -0.0799 37458TIP3 H168948 4.218 4.920 4.141 -0.4737 0.1672 0.6674 37458TIP3 H268949 4.147 5.051 4.111 3.8253 2.5687 0.1595 37459TIP3 OH268950 8.350 11.607 4.846 -0.1877 -0.0455 -0.0490 37459TIP3 H168951 8.317 11.517 4.842 0.2732 -0.1954 -0.6883 37459TIP3 H268952 8.376 11.627 4.756 -1.4868 1.2003 -0.1775 37460TIP3 OH268953 5.085 7.001 3.997 -0.1521 0.0968 0.0398 37460TIP3 H168954 5.120 7.020 4.084 0.5231 0.4385 -0.3005 37460TIP3 H268955 5.000 7.045 3.997 0.2194 0.8452 0.2266 37461TIP3 OH268956 11.319 5.888 0.018 -0.0323 -0.2157 0.2192 37461TIP3 H168957 11.242 5.832 0.034 -0.7775 0.3759 -1.0928 37461TIP3 H268958 11.329 5.938 0.099 -1.5380 0.2677 0.1459 37462TIP3 OH268959 0.404 2.698 9.793 0.0676 -0.1227 -0.4570 37462TIP3 H168960 0.387 2.674 9.701 1.3891 -1.2072 -0.4568 37462TIP3 H268961 0.418 2.614 9.837 -0.5889 0.3857 0.7648 37463TIP3 OH268962 10.018 5.348 10.002 0.7711 0.6063 -0.1254 37463TIP3 H168963 10.095 5.320 10.053 -1.0539 -0.6503 2.1267 37463TIP3 H268964 9.983 5.422 10.052 -0.0334 0.5323 -0.5723 37464TIP3 OH268965 10.478 2.029 1.347 0.7296 -0.3623 0.4699 37464TIP3 H168966 10.444 2.006 1.260 1.0524 -1.5721 0.6533 37464TIP3 H268967 10.493 1.945 1.390 0.3025 0.2275 1.8117 37465TIP3 OH268968 1.707 3.259 10.707 -0.4481 0.2930 -0.4808 37465TIP3 H168969 1.761 3.180 10.707 -0.5246 0.1820 1.7952 37465TIP3 H268970 1.628 3.234 10.756 -0.7687 1.5957 -0.2901 37466TIP3 OH268971 8.454 9.607 11.844 0.0931 0.0276 0.9757 37466TIP3 H168972 8.406 9.527 11.821 -0.0490 0.1087 0.9867 37466TIP3 H268973 8.406 9.677 11.799 0.7601 0.0024 0.2008 37467TIP3 OH268974 3.669 8.350 3.478 0.2856 -0.2909 0.3997 37467TIP3 H168975 3.626 8.266 3.496 2.3648 -1.0719 2.1359 37467TIP3 H268976 3.613 8.415 3.522 0.1998 -1.1336 1.5775 37468TIP3 OH268977 7.878 5.101 4.233 0.3670 0.6021 0.0471 37468TIP3 H168978 7.845 5.046 4.304 0.1280 1.0306 0.2689 37468TIP3 H268979 7.838 5.065 4.154 2.6186 -1.5265 -0.2459 37469TIP3 OH268980 8.238 3.373 11.505 0.3082 0.2287 0.5336 37469TIP3 H168981 8.149 3.339 11.500 -0.1768 1.4838 0.3461 37469TIP3 H268982 8.235 3.440 11.574 1.0382 0.4772 0.3410 37470TIP3 OH268983 7.800 5.595 11.960 0.1214 0.4322 -0.4228 37470TIP3 H168984 7.845 5.547 11.890 0.0642 0.6396 -0.6060 37470TIP3 H268985 7.838 5.562 12.041 -0.9433 -0.9749 -0.4702 37471TIP3 OH268986 4.791 0.453 7.663 0.3806 -0.0822 0.6375 37471TIP3 H168987 4.806 0.377 7.606 0.6820 0.2638 0.2515 37471TIP3 H268988 4.696 0.464 7.664 0.4080 0.3570 -0.4059 37472TIP3 OH268989 9.267 3.307 12.072 -0.2514 0.6946 0.2322 37472TIP3 H168990 9.330 3.235 12.071 0.9634 1.7198 0.4758 37472TIP3 H268991 9.294 3.364 11.999 -2.0822 0.1944 -0.8954 37473TIP3 OH268992 11.305 10.958 8.920 0.0822 -0.2576 0.0058 37473TIP3 H168993 11.267 10.990 8.839 -0.9181 -0.3943 0.4081 37473TIP3 H268994 11.342 11.036 8.962 -1.1622 0.1766 0.3470 37474TIP3 OH268995 4.460 1.977 12.867 -0.0795 -0.1120 0.0976 37474TIP3 H168996 4.508 2.056 12.892 -1.4753 0.7639 0.1328 37474TIP3 H268997 4.516 1.934 12.803 -0.4550 2.4137 -2.1372 37475TIP3 OH268998 4.488 6.925 2.205 0.3611 -0.3805 0.1906 37475TIP3 H168999 4.539 6.855 2.164 1.4813 0.4996 0.0310 37475TIP3 H269000 4.520 6.926 2.296 -0.3284 -0.6832 0.4419 37476TIP3 OH269001 2.026 10.037 9.774 0.8107 0.6418 0.2451 37476TIP3 H169002 2.011 9.968 9.839 -0.8578 1.0981 0.3900 37476TIP3 H269003 2.121 10.039 9.763 1.0081 -0.5767 1.4320 37477TIP3 OH269004 2.038 3.722 11.709 -0.3067 0.2313 -0.5107 37477TIP3 H169005 2.047 3.764 11.795 -0.5423 -1.1113 0.2112 37477TIP3 H269006 1.944 3.730 11.689 -0.5622 -0.8697 0.1515 37478TIP3 OH269007 4.844 2.612 12.822 0.0880 -0.2034 -0.1589 37478TIP3 H169008 4.825 2.518 12.824 0.4631 -0.3550 -2.0061 37478TIP3 H269009 4.829 2.638 12.731 -3.2514 2.2421 0.8700 37479TIP3 OH269010 4.722 7.140 8.564 -0.0018 -0.4210 0.6412 37479TIP3 H169011 4.743 7.057 8.607 0.6272 -1.4269 -1.4854 37479TIP3 H269012 4.722 7.120 8.471 -0.3673 1.8663 0.0813 37480TIP3 OH269013 7.076 3.131 2.806 0.4714 0.0452 -0.3519 37480TIP3 H169014 7.011 3.195 2.835 -1.2899 -1.9505 0.3494 37480TIP3 H269015 7.072 3.061 2.872 1.5100 -1.3267 -1.6672 37481TIP3 OH269016 10.008 9.976 3.461 -0.0519 0.0986 -0.0062 37481TIP3 H169017 10.072 9.904 3.455 -0.8647 -0.6342 -0.0583 37481TIP3 H269018 9.923 9.932 3.465 -0.4680 0.9320 2.4671 37482TIP3 OH269019 8.356 5.738 9.599 -0.6822 -0.3078 -0.8160 37482TIP3 H169020 8.365 5.781 9.514 -0.3083 -1.2458 -1.2686 37482TIP3 H269021 8.285 5.675 9.587 -1.7900 0.7244 0.0782 37483TIP3 OH269022 11.295 4.035 3.309 0.4015 0.2216 -0.1545 37483TIP3 H169023 11.266 3.944 3.317 0.3239 0.1896 -0.7608 37483TIP3 H269024 11.256 4.079 3.385 -1.0070 0.1118 -0.7647 37484TIP3 OH269025 5.104 8.069 2.372 -0.5637 0.7182 0.1344 37484TIP3 H169026 5.120 7.981 2.408 1.4658 1.0009 0.0137 37484TIP3 H269027 5.045 8.054 2.298 -0.9912 -0.4284 0.6818 37485TIP3 OH269028 5.093 1.162 11.360 -0.0454 0.4976 0.0273 37485TIP3 H169029 5.159 1.192 11.297 -0.4309 1.0458 -0.1336 37485TIP3 H269030 5.100 1.067 11.359 -0.1376 0.4815 -0.9712 37486TIP3 OH269031 0.670 5.915 10.725 0.1378 0.2824 -0.5151 37486TIP3 H169032 0.711 5.964 10.797 1.6642 1.3681 -2.0425 37486TIP3 H269033 0.604 5.861 10.768 -1.0730 3.0286 1.4062 37487TIP3 OH269034 6.480 11.730 10.097 -0.7311 -0.1745 0.2295 37487TIP3 H169035 6.438 11.694 10.020 2.0248 -0.0013 -1.4698 37487TIP3 H269036 6.570 11.696 10.095 0.1430 1.7559 2.0068 37488TIP3 OH269037 7.738 4.941 4.433 0.2692 0.1722 -0.2297 37488TIP3 H169038 7.723 4.980 4.518 -2.6155 0.5982 -0.8552 37488TIP3 H269039 7.763 4.850 4.452 -0.3138 0.2675 1.0446 37489TIP3 OH269040 11.287 6.778 2.098 -0.1969 -0.7347 -0.2356 37489TIP3 H169041 11.302 6.852 2.157 -2.1011 -1.0671 0.7349 37489TIP3 H269042 11.214 6.730 2.137 -0.1719 -2.1374 -1.7948 37490TIP3 OH269043 4.847 4.115 8.910 -0.1881 0.1576 -0.1501 37490TIP3 H169044 4.935 4.122 8.948 -1.1733 -0.6238 2.4908 37490TIP3 H269045 4.847 4.030 8.867 0.0543 -0.2891 0.7124 37491TIP3 OH269046 3.443 9.421 0.078 0.7486 -0.4218 -0.1537 37491TIP3 H169047 3.444 9.335 0.121 0.8980 -0.9437 -1.1458 37491TIP3 H269048 3.522 9.464 0.108 0.9899 -0.8870 -0.1089 37492TIP3 OH269049 6.173 1.036 4.010 0.2595 0.4021 -0.4848 37492TIP3 H169050 6.206 1.077 4.090 -3.7578 -0.7771 2.0569 37492TIP3 H269051 6.110 1.098 3.974 0.2909 -0.0699 -1.3913 37493TIP3 OH269052 4.735 8.872 10.767 0.7252 0.0106 -0.4876 37493TIP3 H169053 4.753 8.872 10.673 -1.9914 -1.8854 -1.1341 37493TIP3 H269054 4.665 8.936 10.779 2.8856 2.3105 0.8126 37494TIP3 OH269055 2.730 4.046 0.931 -0.1462 -0.4242 -0.1122 37494TIP3 H169056 2.712 4.137 0.909 0.0898 -0.2638 0.3411 37494TIP3 H269057 2.661 4.022 0.993 0.2467 -0.2990 0.3880 37495TIP3 OH269058 1.706 4.014 9.758 0.6272 0.3245 -0.0061 37495TIP3 H169059 1.730 4.037 9.848 -1.0186 -0.2073 0.6055 37495TIP3 H269060 1.620 3.972 9.766 -0.0870 1.3097 -1.9628 37496TIP3 OH269061 9.006 4.114 1.284 -0.0712 0.1286 0.5016 37496TIP3 H169062 9.101 4.104 1.281 -0.1109 -0.5713 1.2895 37496TIP3 H269063 8.975 4.086 1.198 0.3801 -0.3041 0.4812 37497TIP3 OH269064 3.192 1.389 11.480 0.1916 -0.2766 0.0884 37497TIP3 H169065 3.158 1.301 11.464 0.0206 -0.5689 1.8359 37497TIP3 H269066 3.120 1.435 11.523 0.0374 0.9680 -1.4102 37498TIP3 OH269067 2.953 8.118 2.960 -0.2072 -0.2427 0.6615 37498TIP3 H169068 2.932 8.076 3.044 4.0840 -3.5876 0.4172 37498TIP3 H269069 2.955 8.046 2.897 3.1341 0.9584 -0.8289 37499TIP3 OH269070 5.805 6.427 4.037 0.5819 0.3035 0.3985 37499TIP3 H169071 5.850 6.509 4.058 1.4141 -0.6677 2.7623 37499TIP3 H269072 5.869 6.375 3.989 0.9572 0.0881 1.1188 37500TIP3 OH269073 6.395 9.443 10.544 0.2169 0.0863 -0.1008 37500TIP3 H169074 6.349 9.506 10.600 -2.3351 -0.9303 -0.9262 37500TIP3 H269075 6.394 9.362 10.595 -0.6233 -0.4242 -0.9225 37501TIP3 OH269076 4.884 4.690 2.771 0.5144 0.1357 -0.5331 37501TIP3 H169077 4.898 4.691 2.676 0.2410 0.3991 -0.5725 37501TIP3 H269078 4.894 4.598 2.796 -3.5288 -0.7708 -1.4555 37502TIP3 OH269079 0.426 6.861 8.804 -0.3988 0.2528 -0.1166 37502TIP3 H169080 0.474 6.789 8.763 -0.4155 0.6270 -0.8024 37502TIP3 H269081 0.362 6.888 8.738 0.1796 1.4602 -0.2038 37503TIP3 OH269082 8.883 10.576 9.342 0.3511 -0.2378 0.3863 37503TIP3 H169083 8.912 10.633 9.413 1.6660 1.3239 -1.2763 37503TIP3 H269084 8.955 10.579 9.279 -1.7856 0.6222 -2.2012 37504TIP3 OH269085 7.498 7.503 1.766 0.1315 0.3692 -0.3750 37504TIP3 H169086 7.590 7.503 1.792 -0.2213 -0.3772 1.0089 37504TIP3 H269087 7.451 7.529 1.845 -0.8856 0.0960 -0.8710 37505TIP3 OH269088 5.572 4.884 10.208 -0.7194 -1.0077 0.1314 37505TIP3 H169089 5.490 4.853 10.171 -0.9956 -0.3117 0.1526 37505TIP3 H269090 5.639 4.834 10.161 -1.1317 -1.2569 -0.2035 37506TIP3 OH269091 0.651 4.626 0.783 0.1896 -0.2057 0.0091 37506TIP3 H169092 0.693 4.611 0.698 -1.5442 2.6089 -1.4677 37506TIP3 H269093 0.724 4.637 0.844 1.5565 0.7257 -1.7124 37507TIP3 OH269094 9.305 10.057 8.930 -0.1996 0.6566 -0.2049 37507TIP3 H169095 9.295 10.102 8.846 -2.6073 -0.5093 -0.6474 37507TIP3 H269096 9.280 10.122 8.995 -0.7552 0.8490 -0.6020 37508TIP3 OH269097 3.500 2.999 2.932 -0.2783 0.1693 0.1838 37508TIP3 H169098 3.434 2.953 2.983 -1.6313 -0.0487 -1.6680 37508TIP3 H269099 3.453 3.072 2.891 1.1492 1.3882 0.6165 37509TIP3 OH269100 1.755 8.212 2.925 -0.5036 0.1015 0.2211 37509TIP3 H169101 1.706 8.219 2.843 0.4746 -0.9333 -0.4739 37509TIP3 H269102 1.844 8.242 2.902 -0.7996 2.2288 1.5255 37510TIP3 OH269103 7.973 4.980 8.650 -0.5538 -0.2228 -0.0156 37510TIP3 H169104 7.955 4.922 8.575 -3.6922 -0.9554 1.1393 37510TIP3 H269105 7.904 5.047 8.645 0.8800 1.3857 0.7030 37511TIP3 OH269106 3.046 4.531 10.067 -0.1779 -0.1599 -0.1333 37511TIP3 H169107 2.996 4.598 10.021 -1.2532 -1.2497 -0.6110 37511TIP3 H269108 3.035 4.452 10.013 -0.0779 -1.0502 1.1131 37512TIP3 OH269109 9.243 0.416 11.489 0.7132 0.0578 0.4809 37512TIP3 H169110 9.191 0.441 11.412 1.8841 -1.2625 -0.8014 37512TIP3 H269111 9.251 0.497 11.539 0.0284 1.0060 -0.8690 37513TIP3 OH269112 7.210 7.709 2.747 -0.1855 -0.2700 0.0474 37513TIP3 H169113 7.253 7.753 2.821 2.2626 0.6856 -1.7995 37513TIP3 H269114 7.238 7.618 2.755 0.2815 -0.1223 0.1865 37514TIP3 OH269115 1.734 1.243 10.658 -0.2994 0.3225 0.4694 37514TIP3 H169116 1.800 1.311 10.653 3.2854 -2.4980 3.4789 37514TIP3 H269117 1.755 1.184 10.586 -0.0299 -0.1322 0.9087 37515TIP3 OH269118 1.566 2.465 3.028 -0.6121 0.1078 0.0929 37515TIP3 H169119 1.620 2.473 2.949 -1.2920 -1.6191 -0.6165 37515TIP3 H269120 1.488 2.418 2.998 -1.2235 0.0687 1.6596 37516TIP3 OH269121 4.873 11.249 4.171 0.3489 0.3742 0.1459 37516TIP3 H169122 4.910 11.172 4.128 -0.3989 -0.1993 0.5243 37516TIP3 H269123 4.852 11.220 4.259 -2.3580 0.2426 -0.4533 37517TIP3 OH269124 3.702 1.270 11.560 0.0003 0.3104 0.0680 37517TIP3 H169125 3.761 1.337 11.525 -0.2861 1.1325 1.1286 37517TIP3 H269126 3.736 1.251 11.647 -1.6555 1.2853 0.9734 37518TIP3 OH269127 9.111 7.850 2.641 -0.3948 0.2755 0.2049 37518TIP3 H169128 9.041 7.870 2.704 -0.2196 0.3954 0.3623 37518TIP3 H269129 9.126 7.756 2.651 0.4331 0.4903 1.1789 37519TIP3 OH269130 4.150 6.130 12.099 -0.1320 0.0949 0.5092 37519TIP3 H169131 4.104 6.109 12.018 0.3679 1.2717 -0.1030 37519TIP3 H269132 4.242 6.137 12.073 0.1659 -0.4886 1.3747 37520TIP3 OH269133 4.997 3.782 8.738 0.2195 -0.3632 -0.1322 37520TIP3 H169134 4.934 3.852 8.722 -0.2544 -0.3003 1.8174 37520TIP3 H269135 4.947 3.702 8.721 0.4310 -0.2825 -1.2325 37521TIP3 OH269136 9.690 9.685 11.465 -0.7677 -0.1781 0.2528 37521TIP3 H169137 9.683 9.626 11.540 -0.1396 -1.6683 -0.8061 37521TIP3 H269138 9.614 9.742 11.472 -2.8453 -2.7038 0.0297 37522TIP3 OH269139 11.714 10.708 3.860 0.1665 -0.8177 -0.0966 37522TIP3 H169140 11.625 10.676 3.873 0.0710 -0.9614 -1.0598 37522TIP3 H269141 11.707 10.803 3.875 -0.3375 -0.6947 -1.0397 37523TIP3 OH269142 4.259 8.917 10.829 0.9337 -0.1720 0.0915 37523TIP3 H169143 4.181 8.895 10.881 1.3767 1.4531 1.5389 37523TIP3 H269144 4.233 8.996 10.782 0.7836 -1.2334 -1.7027 37524TIP3 OH269145 6.535 1.113 9.276 0.3053 -0.4475 0.5955 37524TIP3 H169146 6.546 1.166 9.355 -0.3962 -1.0126 1.0840 37524TIP3 H269147 6.586 1.034 9.293 -0.3314 -0.8354 0.7485 37525TIP3 OH269148 10.770 6.188 11.489 0.5039 0.0840 -0.3520 37525TIP3 H169149 10.743 6.179 11.581 1.6283 -0.0340 -0.0086 37525TIP3 H269150 10.701 6.240 11.448 -0.7889 -1.1199 0.1949 37526TIP3 OH269151 3.220 11.721 12.447 0.2267 1.3574 0.0532 37526TIP3 H169152 3.183 11.740 12.361 0.8976 0.4172 -0.4686 37526TIP3 H269153 3.146 11.727 12.507 -0.7390 -0.1886 -0.9138 37527TIP3 OH269154 7.598 11.767 1.297 0.4492 0.4156 -0.0787 37527TIP3 H169155 7.668 11.829 1.317 -0.4452 1.3870 0.1199 37527TIP3 H269156 7.630 11.683 1.332 1.4126 0.8832 0.2038 37528TIP3 OH269157 2.160 4.710 1.572 0.7862 0.2263 -0.4419 37528TIP3 H169158 2.073 4.713 1.612 1.1695 1.0071 0.3707 37528TIP3 H269159 2.144 4.699 1.478 -0.2233 1.5456 -0.4420 37529TIP3 OH269160 7.772 2.573 11.961 -0.0707 -0.3100 0.3478 37529TIP3 H169161 7.726 2.584 11.877 1.1143 3.2433 0.0191 37529TIP3 H269162 7.842 2.511 11.941 0.4452 0.7701 -1.5006 37530TIP3 OH269163 7.966 11.623 11.770 0.1694 0.0433 -0.4365 37530TIP3 H169164 7.994 11.653 11.857 -0.3337 1.3227 -0.6925 37530TIP3 H269165 8.032 11.559 11.745 1.1113 0.6896 0.3038 37531TIP3 OH269166 6.315 10.140 10.440 0.0279 0.3971 0.1772 37531TIP3 H169167 6.244 10.076 10.427 0.6299 -0.9224 2.6549 37531TIP3 H269168 6.336 10.133 10.533 4.1850 -0.0933 -0.6062 37532TIP3 OH269169 5.327 0.787 10.197 0.2366 -0.0272 0.4606 37532TIP3 H169170 5.417 0.818 10.184 -0.0012 0.7669 0.6447 37532TIP3 H269171 5.301 0.753 10.112 -0.5421 3.0924 -0.6744 37533TIP3 OH269172 11.094 10.997 9.120 -0.3389 0.0312 -0.2246 37533TIP3 H169173 11.004 11.029 9.111 -0.2476 0.0127 -1.3952 37533TIP3 H269174 11.084 10.902 9.125 -0.4553 0.0948 0.8056 37534TIP3 OH269175 1.699 10.430 9.668 0.0410 -0.2379 -0.1307 37534TIP3 H169176 1.784 10.386 9.662 -0.1612 -0.6938 0.3008 37534TIP3 H269177 1.639 10.373 9.620 -0.3218 -0.7102 0.8483 37535TIP3 OH269178 3.650 0.309 9.102 -0.0361 -0.4387 0.5732 37535TIP3 H169179 3.709 0.377 9.069 0.5799 -0.0374 2.4015 37535TIP3 H269180 3.584 0.299 9.033 1.0034 0.5657 -0.6150 37536TIP3 OH269181 8.203 5.381 1.714 0.4236 -0.8358 0.2524 37536TIP3 H169182 8.242 5.307 1.668 -1.4498 -0.2087 -2.5479 37536TIP3 H269183 8.111 5.379 1.690 0.3960 2.7480 -0.5111 37537TIP3 OH269184 4.652 7.712 9.835 0.2466 0.5360 -0.1089 37537TIP3 H169185 4.655 7.777 9.764 1.2166 0.9365 0.2814 37537TIP3 H269186 4.723 7.738 9.894 0.3768 -0.6360 0.2730 37538TIP3 OH269187 2.801 6.059 2.999 -0.0915 0.3378 -0.2240 37538TIP3 H169188 2.748 6.138 3.005 0.1493 0.5300 -0.5350 37538TIP3 H269189 2.866 6.068 3.068 -1.8091 -0.9617 1.6573 37539TIP3 OH269190 4.072 0.287 1.607 0.2251 -0.4440 0.7274 37539TIP3 H169191 4.020 0.367 1.596 -0.1066 -0.7531 -0.0160 37539TIP3 H269192 4.109 0.294 1.695 -0.4848 0.1283 0.9854 37540TIP3 OH269193 3.011 10.308 4.335 0.0434 0.1022 -0.3798 37540TIP3 H169194 2.954 10.336 4.263 1.1662 1.6449 -0.7197 37540TIP3 H269195 3.010 10.382 4.396 -0.5963 -1.0365 1.0404 37541TIP3 OH269196 9.330 6.847 11.328 0.1904 -0.1848 0.0272 37541TIP3 H169197 9.413 6.889 11.306 -0.6289 1.5081 -0.0154 37541TIP3 H269198 9.320 6.863 11.422 -0.7756 0.9333 -0.2544 37542TIP3 OH269199 1.334 5.033 0.441 -0.3390 -0.4267 -0.3763 37542TIP3 H169200 1.354 5.104 0.380 -1.7764 -0.1172 -0.5201 37542TIP3 H269201 1.242 5.044 0.462 -0.1798 -1.2686 0.9117 37543TIP3 OH269202 4.053 3.639 12.314 0.0853 0.0271 -0.5160 37543TIP3 H169203 4.061 3.687 12.397 2.8314 2.6695 -2.1179 37543TIP3 H269204 3.983 3.684 12.267 -0.0800 -0.1625 -0.4550 37544TIP3 OH269205 10.399 2.116 4.077 0.4108 -0.2307 0.1246 37544TIP3 H169206 10.464 2.186 4.088 0.5153 -0.4315 0.8295 37544TIP3 H269207 10.351 2.115 4.160 1.2307 -1.8317 0.6123 37545TIP3 OH269208 1.310 1.550 11.940 -0.3890 -0.0092 -0.2910 37545TIP3 H169209 1.377 1.508 11.994 1.6030 2.5364 -0.5447 37545TIP3 H269210 1.261 1.605 12.002 -3.6180 -3.1210 0.2251 37546TIP3 OH269211 2.893 1.420 2.221 0.1088 0.3042 0.3184 37546TIP3 H169212 2.808 1.421 2.264 0.8333 0.4358 1.8371 37546TIP3 H269213 2.884 1.478 2.147 -0.8814 1.0039 0.9692 37547TIP3 OH269214 10.673 6.232 1.891 -0.1104 -0.4445 -0.0607 37547TIP3 H169215 10.706 6.155 1.844 1.9439 1.1219 -1.3500 37547TIP3 H269216 10.577 6.222 1.888 0.0651 -2.4133 -1.0641 37548TIP3 OH269217 6.885 4.461 12.644 0.2462 -0.1180 0.2585 37548TIP3 H169218 6.892 4.456 12.549 -0.4020 0.9686 0.1372 37548TIP3 H269219 6.804 4.509 12.659 1.7819 2.3227 1.3160 37549TIP3 OH269220 5.856 5.470 3.765 0.0831 0.5035 0.1304 37549TIP3 H169221 5.885 5.560 3.754 1.6290 -0.0177 -0.3602 37549TIP3 H269222 5.931 5.417 3.738 -0.6182 -0.9323 0.8499 37550TIP3 OH269223 3.773 2.530 9.002 0.3952 -0.1756 0.2006 37550TIP3 H169224 3.765 2.624 9.013 -0.6093 -0.2399 0.0814 37550TIP3 H269225 3.706 2.492 9.058 0.8322 -0.8260 0.3026 37551TIP3 OH269226 6.568 7.091 3.435 0.5180 0.0597 -0.3344 37551TIP3 H169227 6.535 7.111 3.523 0.0291 0.5081 -0.6101 37551TIP3 H269228 6.661 7.114 3.439 0.3660 0.6779 -0.1032 37552TIP3 OH269229 1.807 9.111 0.280 0.4389 -0.2136 -0.2401 37552TIP3 H169230 1.823 9.185 0.222 -1.8304 -1.1429 -2.2013 37552TIP3 H269231 1.785 9.152 0.364 3.7500 1.1578 0.1350 37553TIP3 OH269232 7.325 7.226 11.623 -0.0646 0.6388 -0.1793 37553TIP3 H169233 7.346 7.238 11.530 -0.5531 0.4159 -0.3235 37553TIP3 H269234 7.410 7.227 11.667 0.2761 -0.3949 -0.7614 37554TIP3 OH269235 8.112 1.813 3.301 0.1375 0.0223 0.6643 37554TIP3 H169236 8.080 1.766 3.224 1.8874 -0.3984 0.1390 37554TIP3 H269237 8.090 1.905 3.284 0.7104 -0.0305 -0.4770 37555TIP3 OH269238 2.608 0.003 11.664 0.4364 -0.0150 -0.4561 37555TIP3 H169239 2.676 0.001 11.732 0.8875 1.6425 -0.8012 37555TIP3 H269240 2.538 0.056 11.702 -0.1079 -0.6288 -0.5947 37556TIP3 OH269241 5.104 10.067 8.297 0.1894 -0.0110 0.0496 37556TIP3 H169242 5.091 10.140 8.358 -1.3476 -0.4463 0.2897 37556TIP3 H269243 5.044 10.086 8.225 0.9498 -0.2365 -0.6565 37557TIP3 OH269244 8.436 10.306 11.104 0.1076 0.5783 -0.2805 37557TIP3 H169245 8.484 10.243 11.157 -1.5999 -0.9662 -0.4805 37557TIP3 H269246 8.451 10.278 11.013 -1.1988 0.0327 -0.3384 37558TIP3 OH269247 5.691 2.722 3.843 -0.4260 0.4716 -0.1836 37558TIP3 H169248 5.756 2.712 3.913 -0.9354 0.0256 0.2261 37558TIP3 H269249 5.743 2.749 3.767 0.3429 -0.6023 -0.0632 37559TIP3 OH269250 0.313 7.622 12.446 -0.1073 0.6378 -0.3826 37559TIP3 H169251 0.228 7.615 12.490 -0.2383 1.0361 -0.5701 37559TIP3 H269252 0.342 7.711 12.466 0.5640 0.2975 0.2182 37560TIP3 OH269253 4.942 6.957 0.229 -0.3333 -0.1837 -0.2163 37560TIP3 H169254 4.972 7.045 0.209 -2.7508 0.2739 -2.3163 37560TIP3 H269255 4.933 6.956 0.325 1.0145 1.3513 -0.0288 37561TIP3 OH269256 7.669 7.377 1.443 -0.0393 -0.1406 -0.0057 37561TIP3 H169257 7.604 7.440 1.476 -1.4725 -0.6458 -1.6636 37561TIP3 H269258 7.617 7.316 1.390 1.6930 -1.1334 -0.6188 37562TIP3 OH269259 5.385 5.821 0.968 -0.2737 0.9070 -0.5488 37562TIP3 H169260 5.356 5.911 0.955 1.0533 1.4660 0.1848 37562TIP3 H269261 5.478 5.828 0.988 0.1078 -0.7145 -1.5543 37563TIP3 OH269262 6.469 1.193 10.894 0.0296 -0.3202 0.0382 37563TIP3 H169263 6.480 1.221 10.803 -0.0550 -0.3254 0.0270 37563TIP3 H269264 6.419 1.263 10.935 0.3918 -0.1393 0.1734 37564TIP3 OH269265 7.611 4.355 9.853 0.6043 0.1191 0.5491 37564TIP3 H169266 7.607 4.259 9.851 -0.1695 0.1386 0.7284 37564TIP3 H269267 7.697 4.375 9.889 1.8068 -0.4845 -1.7780 37565TIP3 OH269268 0.445 6.182 10.772 -0.7142 0.5313 -0.0948 37565TIP3 H169269 0.440 6.090 10.744 0.2425 1.2331 -2.9748 37565TIP3 H269270 0.512 6.220 10.714 -0.6750 2.9266 1.4083 37566TIP3 OH269271 7.102 7.265 0.766 0.1928 0.1585 0.4582 37566TIP3 H169272 7.110 7.352 0.805 2.1712 0.0707 0.3636 37566TIP3 H269273 7.043 7.277 0.692 1.9382 1.8984 -0.7475 37567TIP3 OH269274 0.061 2.748 11.270 0.0553 -0.0162 1.0255 37567TIP3 H169275 0.149 2.718 11.294 0.4627 0.7292 0.5135 37567TIP3 H269276 0.072 2.789 11.184 -0.2489 2.4888 2.0975 37568TIP3 OH269277 2.189 7.212 0.313 0.1631 -0.1703 0.0107 37568TIP3 H169278 2.224 7.124 0.327 -0.3811 -0.3781 0.0743 37568TIP3 H269279 2.254 7.270 0.353 1.7528 -0.3745 -2.0908 37569TIP3 OH269280 2.380 0.323 4.034 -0.2237 -0.2578 -0.3056 37569TIP3 H169281 2.294 0.282 4.047 0.4753 -1.4630 0.6390 37569TIP3 H269282 2.426 0.263 3.975 -0.2025 0.6833 -1.2882 37570TIP3 OH269283 0.729 11.841 1.924 0.4489 -0.2951 -0.1743 37570TIP3 H169284 0.736 11.778 1.995 0.1639 -0.9991 -0.7628 37570TIP3 H269285 0.641 11.878 1.934 -0.2060 -1.5550 -1.1023 37571TIP3 OH269286 9.031 8.931 1.500 -0.6617 0.2603 -0.0857 37571TIP3 H169287 9.109 8.899 1.456 -0.2758 -1.0988 1.5226 37571TIP3 H269288 9.052 9.022 1.523 -0.7214 0.8904 -2.2176 37572TIP3 OH269289 1.843 1.571 9.540 -0.4940 0.1769 0.4147 37572TIP3 H169290 1.768 1.537 9.588 -0.8422 1.4475 0.8193 37572TIP3 H269291 1.916 1.513 9.563 -1.6336 -2.0222 -1.1947 37573TIP3 OH269292 3.914 8.409 8.909 -0.1678 0.2510 0.2046 37573TIP3 H169293 3.960 8.332 8.944 -0.8127 -0.8085 -1.1810 37573TIP3 H269294 3.954 8.483 8.954 1.6046 -0.7751 0.4115 37574TIP3 OH269295 3.204 2.012 8.947 -0.0320 -0.7346 0.6898 37574TIP3 H169296 3.268 1.944 8.925 -1.7795 -2.1369 -0.2820 37574TIP3 H269297 3.204 2.071 8.872 1.4932 0.4014 1.5381 37575TIP3 OH269298 0.665 7.291 10.429 0.4552 -0.2576 0.2468 37575TIP3 H169299 0.571 7.278 10.419 0.7890 -2.2695 -0.7734 37575TIP3 H269300 0.696 7.313 10.341 1.5295 -4.5896 -0.7202 37576TIP3 OH269301 6.509 9.490 0.802 0.1063 -0.0553 0.2831 37576TIP3 H169302 6.492 9.479 0.896 -1.7025 0.7795 0.1044 37576TIP3 H269303 6.556 9.573 0.796 1.1097 -0.5908 0.5029 37577TIP3 OH269304 10.744 5.219 12.294 -0.3581 -0.2049 0.0550 37577TIP3 H169305 10.761 5.302 12.338 2.4695 -0.3249 -0.6291 37577TIP3 H269306 10.745 5.153 12.364 0.1693 0.0463 0.2884 37578TIP3 OH269307 7.296 9.959 2.577 0.0155 -0.2804 0.9878 37578TIP3 H169308 7.372 9.936 2.523 1.3001 0.5069 2.3785 37578TIP3 H269309 7.305 9.904 2.655 2.0331 3.2233 3.4654 37579TIP3 OH269310 10.822 10.686 2.181 0.5002 0.0482 -0.2690 37579TIP3 H169311 10.838 10.780 2.188 -0.6724 0.5037 -2.7764 37579TIP3 H269312 10.889 10.654 2.121 0.6159 -0.6490 0.2170 37580TIP3 OH269313 3.474 1.590 0.037 -0.0416 -0.0566 -0.2233 37580TIP3 H169314 3.407 1.593 -0.032 0.2758 -1.3468 -0.6144 37580TIP3 H269315 3.526 1.668 0.023 -0.0801 -0.2147 -1.3611 37581TIP3 OH269316 3.513 5.122 12.556 -0.3116 0.0524 0.3036 37581TIP3 H169317 3.475 5.037 12.576 -1.2037 0.4941 0.5450 37581TIP3 H269318 3.601 5.103 12.525 -0.3766 -0.9285 0.7084 37582TIP3 OH269319 4.481 10.698 1.017 0.2360 -0.0974 -0.5017 37582TIP3 H169320 4.562 10.650 1.002 0.3197 0.0975 -0.6636 37582TIP3 H269321 4.508 10.789 1.024 0.3501 -0.2352 1.7528 37583TIP3 OH269322 5.010 0.371 2.080 -0.1749 -1.0056 0.5068 37583TIP3 H169323 5.035 0.459 2.108 1.3840 -1.2904 0.0738 37583TIP3 H269324 4.948 0.342 2.147 -0.9925 0.5284 0.4775 37584TIP3 OH269325 6.559 8.606 4.198 0.0208 -0.1398 -0.4527 37584TIP3 H169326 6.573 8.609 4.293 -2.6727 -2.7815 0.1636 37584TIP3 H269327 6.486 8.667 4.183 -0.3839 -0.6607 -0.6175 37585TIP3 OH269328 8.527 9.400 3.380 -0.5441 0.0880 0.6024 37585TIP3 H169329 8.473 9.332 3.338 0.2855 0.3289 -0.9405 37585TIP3 H269330 8.478 9.481 3.368 -0.2106 0.1908 -0.1467 37586TIP3 OH269331 3.160 9.353 10.688 0.0360 -0.0524 -0.2433 37586TIP3 H169332 3.135 9.413 10.618 1.7311 -0.4008 -1.1985 37586TIP3 H269333 3.214 9.405 10.747 -1.7991 0.3798 1.1647 37587TIP3 OH269334 10.162 0.699 3.744 0.1498 -0.5798 -0.4233 37587TIP3 H169335 10.172 0.786 3.705 -2.7630 0.1340 0.2106 37587TIP3 H269336 10.193 0.639 3.676 -2.8307 0.7207 -3.2122 37588TIP3 OH269337 0.368 11.169 4.000 0.9713 0.1367 0.4655 37588TIP3 H169338 0.327 11.093 3.958 -0.0287 0.4241 0.9010 37588TIP3 H269339 0.452 11.178 3.955 -0.2046 0.6595 -1.7842 37589TIP3 OH269340 11.109 9.138 2.378 -0.2295 -0.4164 -0.5183 37589TIP3 H169341 11.024 9.142 2.334 -0.3958 -0.0172 -0.1623 37589TIP3 H269342 11.149 9.223 2.360 0.4425 -0.8931 -1.3643 37590TIP3 OH269343 0.443 5.987 2.637 -1.0154 -0.4129 -0.4645 37590TIP3 H169344 0.423 5.928 2.709 1.4574 -0.4018 0.3146 37590TIP3 H269345 0.500 5.937 2.579 0.2019 0.8016 -0.3763 37591TIP3 OH269346 0.466 6.934 2.576 0.0756 0.0938 -0.6247 37591TIP3 H169347 0.493 6.955 2.487 1.0412 0.8623 -0.1714 37591TIP3 H269348 0.389 6.988 2.592 1.1288 1.5522 -0.2998 37592TIP3 OH269349 7.184 10.997 9.023 -0.1014 -0.1623 -0.3051 37592TIP3 H169350 7.116 10.930 9.032 1.1817 -1.2960 1.6893 37592TIP3 H269351 7.239 10.987 9.101 0.2236 3.1811 0.0496 37593TIP3 OH269352 5.794 9.363 4.047 0.1630 0.5987 -0.7605 37593TIP3 H169353 5.769 9.426 4.115 0.7039 1.6956 -1.5413 37593TIP3 H269354 5.710 9.328 4.016 -0.0553 -1.6819 1.9699 37594TIP3 OH269355 4.620 4.376 8.420 0.0858 -0.2664 0.5745 37594TIP3 H169356 4.566 4.306 8.381 1.6957 -1.2857 0.0579 37594TIP3 H269357 4.640 4.344 8.507 -0.6129 0.3998 0.9943 37595TIP3 OH269358 9.002 7.508 3.233 -0.1125 -0.1879 -0.2950 37595TIP3 H169359 8.977 7.425 3.193 -0.2774 -0.7725 0.9612 37595TIP3 H269360 8.924 7.562 3.225 0.2504 0.1579 -1.8367 37596TIP3 OH269361 1.434 1.526 0.002 0.6257 -0.0143 0.1714 37596TIP3 H169362 1.524 1.559 0.004 0.9538 -0.9535 1.3830 37596TIP3 H269363 1.418 1.494 0.090 -0.5803 -0.7358 -0.2956 37597TIP3 OH269364 4.960 9.834 0.375 0.1223 -0.1439 -0.8441 37597TIP3 H169365 5.047 9.861 0.346 1.2504 -1.4721 1.0831 37597TIP3 H269366 4.960 9.850 0.470 -2.1854 0.9049 -0.9325 37598TIP3 OH269367 1.824 2.015 1.573 -0.5787 -0.2401 -0.1744 37598TIP3 H169368 1.810 2.066 1.652 -1.6939 1.5701 -1.4547 37598TIP3 H269369 1.825 2.080 1.502 0.8140 -1.7314 -1.6226 37599TIP3 OH269370 7.151 11.663 1.542 0.2737 0.7036 -0.1338 37599TIP3 H169371 7.131 11.695 1.630 1.4313 -0.4497 0.5795 37599TIP3 H269372 7.117 11.731 1.484 -0.8292 1.3273 1.1777 37600TIP3 OH269373 5.586 5.611 3.378 0.2953 -1.0054 0.0339 37600TIP3 H169374 5.554 5.700 3.392 0.2200 -1.2003 1.2172 37600TIP3 H269375 5.621 5.611 3.289 4.1660 1.4002 1.3310 37601TIP3 OH269376 10.626 6.912 5.138 -0.3082 -0.3570 -0.1647 37601TIP3 H169377 10.587 6.832 5.174 -1.3502 -0.6211 -1.7510 37601TIP3 H269378 10.718 6.890 5.126 -0.3169 -0.8654 0.6214 37602TIP3 OH269379 2.836 8.372 8.397 0.2044 -0.5386 -0.2775 37602TIP3 H169380 2.910 8.356 8.338 -1.2529 -2.5182 -1.7239 37602TIP3 H269381 2.792 8.448 8.358 -0.5862 -1.6559 -1.6818 37603TIP3 OH269382 5.186 1.710 11.066 0.0780 -0.2045 0.1214 37603TIP3 H169383 5.230 1.727 10.982 1.3837 0.5669 0.9209 37603TIP3 H269384 5.144 1.793 11.089 -1.9553 -0.9689 -0.6809 37604TIP3 OH269385 3.893 9.496 8.281 0.3903 0.4265 0.1337 37604TIP3 H169386 3.980 9.505 8.320 0.3923 0.8087 0.0413 37604TIP3 H269387 3.879 9.401 8.275 0.6322 0.3644 0.5239 37605TIP3 OH269388 2.875 1.875 1.053 0.2950 0.1738 -0.2464 37605TIP3 H169389 2.802 1.815 1.038 0.8638 -0.3939 -0.7554 37605TIP3 H269390 2.837 1.962 1.042 -0.3505 -0.1130 -0.3142 37606TIP3 OH269391 9.916 11.062 3.042 -0.6026 0.1974 -0.1079 37606TIP3 H169392 9.929 11.024 3.129 -0.2810 0.8556 0.1367 37606TIP3 H269393 9.860 11.138 3.057 -0.2285 0.5427 -0.4118 37607TIP3 OH269394 6.325 10.047 10.113 -0.3249 -0.4990 0.1848 37607TIP3 H169395 6.351 10.107 10.184 1.1347 -0.1870 -0.5671 37607TIP3 H269396 6.231 10.038 10.123 -0.7356 2.4406 -0.0503 37608TIP3 OH269397 7.561 3.143 11.447 0.6461 -0.1693 -0.0943 37608TIP3 H169398 7.523 3.083 11.511 0.5386 0.8647 0.8471 37608TIP3 H269399 7.655 3.144 11.468 0.8822 -1.0730 -1.0275 37609TIP3 OH269400 4.439 7.473 8.670 -0.4943 0.1160 0.3486 37609TIP3 H169401 4.378 7.486 8.597 0.6307 1.7760 -0.3619 37609TIP3 H269402 4.519 7.441 8.628 -0.5679 -1.1728 1.1619 37610TIP3 OH269403 7.404 9.653 0.786 -0.3877 0.3193 0.2113 37610TIP3 H169404 7.497 9.661 0.809 -0.4797 3.2615 -0.0337 37610TIP3 H269405 7.392 9.560 0.766 2.1599 -0.3997 1.5721 37611TIP3 OH269406 5.726 11.469 1.899 0.9414 0.3693 -0.1691 37611TIP3 H169407 5.776 11.516 1.964 -0.7434 0.3133 1.2602 37611TIP3 H269408 5.662 11.418 1.950 -0.4146 0.2821 -1.8397 37612TIP3 OH269409 1.781 7.504 10.834 0.3128 0.4768 -0.1525 37612TIP3 H169410 1.696 7.464 10.817 -0.3291 0.8925 1.8848 37612TIP3 H269411 1.835 7.433 10.868 0.6066 0.3604 -0.8371 37613TIP3 OH269412 5.991 2.486 12.687 0.3267 -0.1929 -0.0062 37613TIP3 H169413 5.978 2.542 12.763 0.1693 0.8700 -0.7848 37613TIP3 H269414 6.021 2.403 12.722 0.1328 0.2419 1.2140 37614TIP3 OH269415 0.801 5.884 9.774 0.2487 0.4538 -0.2837 37614TIP3 H169416 0.819 5.978 9.768 0.6992 0.3952 0.1266 37614TIP3 H269417 0.737 5.868 9.705 -0.2687 1.1717 0.0206 37615TIP3 OH269418 4.739 5.214 8.927 -0.1310 0.0591 0.7375 37615TIP3 H169419 4.801 5.141 8.929 -0.0402 0.0571 -0.7656 37615TIP3 H269420 4.778 5.281 8.983 1.0653 -0.0792 0.1042 37616TIP3 OH269421 1.073 8.087 2.310 -0.4801 0.5202 -0.3047 37616TIP3 H169422 1.148 8.112 2.255 0.5287 -0.1369 0.7289 37616TIP3 H269423 1.068 7.992 2.302 -0.6035 0.4660 0.3903 37617TIP3 OH269424 9.224 8.250 -0.002 -0.2637 0.1845 0.1276 37617TIP3 H169425 9.200 8.304 0.073 0.0971 0.9075 -0.2579 37617TIP3 H269426 9.316 8.271 -0.018 0.4390 -1.9600 1.1035 37618TIP3 OH269427 2.724 5.605 10.397 -0.0815 0.5184 0.2908 37618TIP3 H169428 2.645 5.570 10.439 1.0841 -0.2870 1.8813 37618TIP3 H269429 2.727 5.696 10.425 -0.9959 0.8747 -0.6692 37619TIP3 OH269430 9.276 6.501 12.412 0.6497 -0.2602 0.6312 37619TIP3 H169431 9.286 6.472 12.321 1.2601 -0.1485 0.6569 37619TIP3 H269432 9.212 6.440 12.449 -0.9741 0.7990 -0.3453 37620TIP3 OH269433 0.299 5.298 9.129 0.0653 -0.4879 0.4989 37620TIP3 H169434 0.217 5.341 9.153 0.8027 0.1033 2.1045 37620TIP3 H269435 0.293 5.211 9.168 1.5054 0.6678 3.6036 37621TIP3 OH269436 7.564 3.599 2.420 -0.1503 -0.0008 0.0799 37621TIP3 H169437 7.545 3.596 2.514 0.1334 -0.9530 0.1221 37621TIP3 H269438 7.592 3.689 2.404 1.4663 -0.2392 1.2495 37622TIP3 OH269439 11.276 2.953 2.804 0.6393 -0.0797 0.0253 37622TIP3 H169440 11.292 2.959 2.899 0.7553 -2.7623 0.2698 37622TIP3 H269441 11.348 2.897 2.773 -0.0112 -0.1059 -1.4640 37623TIP3 OH269442 0.518 4.196 3.443 -0.2477 0.2188 0.0790 37623TIP3 H169443 0.511 4.102 3.459 -0.9626 0.1543 -0.5656 37623TIP3 H269444 0.611 4.210 3.424 0.3730 0.0677 2.6373 37624TIP3 OH269445 3.926 2.881 11.742 -0.9263 0.3980 -0.1023 37624TIP3 H169446 3.938 2.850 11.652 -2.6512 0.2884 -0.3280 37624TIP3 H269447 3.987 2.829 11.794 -2.4447 -2.1557 -0.7148 37625TIP3 OH269448 2.712 9.797 10.447 0.0321 0.2870 0.0282 37625TIP3 H169449 2.628 9.754 10.455 0.8515 -1.0748 2.0756 37625TIP3 H269450 2.716 9.857 10.522 0.9611 0.1319 0.1226 37626TIP3 OH269451 8.890 1.144 9.531 -0.7161 0.5350 0.0407 37626TIP3 H169452 8.952 1.084 9.572 -1.7025 -0.0230 0.7669 37626TIP3 H269453 8.911 1.230 9.569 -1.7750 -0.0077 1.9823 37627TIP3 OH269454 1.555 9.846 9.666 0.0994 -0.4346 0.2250 37627TIP3 H169455 1.578 9.914 9.603 0.5782 -0.2356 0.6035 37627TIP3 H269456 1.498 9.889 9.729 0.2714 -0.4205 0.3732 37628TIP3 OH269457 11.101 9.117 2.647 -0.5093 -0.0413 1.0082 37628TIP3 H169458 11.183 9.164 2.663 -0.9015 0.9984 0.1011 37628TIP3 H269459 11.094 9.112 2.552 -1.7201 0.2874 1.0618 37629TIP3 OH269460 5.120 5.262 0.588 1.0812 -0.0975 0.1515 37629TIP3 H169461 5.046 5.258 0.647 1.1588 1.9009 0.4689 37629TIP3 H269462 5.099 5.335 0.529 2.0669 -0.5370 -0.7702 37630TIP3 OH269463 6.232 7.828 11.751 -0.1665 -0.2658 0.2915 37630TIP3 H169464 6.198 7.785 11.829 -1.0605 -0.6228 -0.2778 37630TIP3 H269465 6.184 7.911 11.747 1.4551 0.7595 1.3128 37631TIP3 OH269466 1.685 11.208 11.120 -0.5778 -0.1694 -0.4689 37631TIP3 H169467 1.600 11.168 11.102 -0.1846 -0.6187 -1.4189 37631TIP3 H269468 1.693 11.277 11.053 -1.0780 1.2670 0.8970 37632TIP3 OH269469 1.050 6.549 9.419 -0.4881 0.2530 -0.6609 37632TIP3 H169470 1.098 6.486 9.365 -2.6131 -1.5454 -0.5899 37632TIP3 H269471 1.035 6.503 9.502 -0.3515 1.6503 0.1795 37633TIP3 OH269472 1.079 4.042 10.148 -0.2382 0.7072 0.2917 37633TIP3 H169473 1.166 4.037 10.188 0.4202 -0.7553 -1.2065 37633TIP3 H269474 1.027 3.976 10.194 0.6477 -1.2982 -1.4439 37634TIP3 OH269475 6.863 10.099 10.703 -0.0451 -0.0516 0.1777 37634TIP3 H169476 6.946 10.056 10.680 0.2668 1.0149 -0.7828 37634TIP3 H269477 6.839 10.148 10.625 -2.4337 -1.5817 -0.1423 37635TIP3 OH269478 0.899 2.520 4.533 0.6747 0.2863 0.6242 37635TIP3 H169479 0.887 2.615 4.545 0.2921 0.2225 0.7664 37635TIP3 H269480 0.994 2.509 4.523 0.6871 0.7276 0.2133 37636TIP3 OH269481 11.750 11.394 3.706 -0.3506 0.1040 -0.8359 37636TIP3 H169482 11.763 11.317 3.650 0.8733 -0.6854 0.4824 37636TIP3 H269483 11.829 11.447 3.693 -0.6361 0.5477 -0.8025 37637TIP3 OH269484 0.021 3.602 10.544 0.0307 0.8264 0.1882 37637TIP3 H169485 -0.004 3.588 10.453 -0.4563 -0.7880 0.5377 37637TIP3 H269486 0.117 3.604 10.543 0.0752 -0.6957 -0.1785 37638TIP3 OH269487 8.483 5.949 3.641 -0.1263 -0.0261 -0.6209 37638TIP3 H169488 8.475 5.925 3.549 -1.9623 1.6819 -0.9838 37638TIP3 H269489 8.561 5.903 3.672 1.9518 1.1615 -3.6449 37639TIP3 OH269490 0.550 4.384 0.590 -0.0855 -0.5258 -0.1909 37639TIP3 H169491 0.630 4.425 0.557 -0.3000 0.4105 0.4132 37639TIP3 H269492 0.548 4.298 0.549 0.7620 -0.2074 -0.9214 37640TIP3 OH269493 11.774 4.901 0.771 0.2924 -0.3477 -0.2019 37640TIP3 H169494 11.702 4.858 0.816 -0.2404 -1.1222 -1.7354 37640TIP3 H269495 11.745 4.991 0.759 0.0850 -0.3534 0.2440 37641TIP3 OH269496 9.565 7.833 2.676 -0.2846 -0.0217 0.2814 37641TIP3 H169497 9.544 7.752 2.721 -0.5762 -0.7636 -1.1304 37641TIP3 H269498 9.515 7.829 2.595 1.2048 0.6425 -0.7146 37642TIP3 OH269499 3.066 5.490 1.329 -0.0884 0.2600 0.2606 37642TIP3 H169500 3.123 5.443 1.391 -1.6299 -0.2598 1.3329 37642TIP3 H269501 2.996 5.428 1.309 -0.9270 1.2944 -0.0979 37643TIP3 OH269502 9.230 11.133 12.021 0.1564 -0.1052 -0.5479 37643TIP3 H169503 9.271 11.192 12.084 1.3589 -0.9307 -0.5185 37643TIP3 H269504 9.289 11.134 11.945 -1.6232 1.4302 -2.0189 37644TIP3 OH269505 2.067 2.741 12.284 0.7028 -0.1252 0.1275 37644TIP3 H169506 2.124 2.797 12.230 1.5825 -0.7941 0.3317 37644TIP3 H269507 1.999 2.799 12.316 1.5470 0.8070 0.2633 37645TIP3 OH269508 11.500 0.836 11.417 -0.2546 0.2209 0.0445 37645TIP3 H169509 11.558 0.873 11.484 -1.4814 2.4518 -0.0251 37645TIP3 H269510 11.538 0.864 11.334 0.6010 -1.5246 -0.1817 37646TIP3 OH269511 3.735 8.537 0.044 0.5669 0.0950 -0.1751 37646TIP3 H169512 3.795 8.550 0.118 0.7728 0.3349 -0.3832 37646TIP3 H269513 3.791 8.541 -0.033 0.1219 1.5666 -0.4540 37647TIP3 OH269514 4.590 7.980 12.656 0.2033 0.3775 -0.1195 37647TIP3 H169515 4.619 8.017 12.739 -0.4857 -0.7320 0.6470 37647TIP3 H269516 4.638 7.897 12.648 0.1309 0.3925 -0.7358 37648TIP3 OH269517 0.380 8.859 8.826 -0.7343 0.2733 0.2938 37648TIP3 H169518 0.307 8.842 8.885 -2.7008 2.1516 -1.4456 37648TIP3 H269519 0.396 8.953 8.835 0.2179 0.2303 -0.7532 37649TIP3 OH269520 3.040 3.524 1.774 -0.0175 0.7605 0.3454 37649TIP3 H169521 3.023 3.440 1.731 -4.2373 0.7823 1.4725 37649TIP3 H269522 3.057 3.501 1.865 -2.1690 1.0089 0.8787 37650TIP3 OH269523 8.933 1.490 10.600 -0.6851 0.2032 -0.5241 37650TIP3 H169524 9.025 1.515 10.598 -0.4326 -0.5696 0.4586 37650TIP3 H269525 8.926 1.421 10.533 -0.5970 0.4120 -0.7483 37651TIP3 OH269526 6.075 9.808 9.711 0.9841 -0.3272 0.4968 37651TIP3 H169527 6.004 9.866 9.739 -0.1537 -0.6353 -1.4919 37651TIP3 H269528 6.068 9.731 9.768 -1.4389 -1.0823 -0.6612 37652TIP3 OH269529 4.762 9.876 9.511 0.4046 -0.1426 0.1311 37652TIP3 H169530 4.758 9.952 9.452 -1.1456 -0.5624 -0.3754 37652TIP3 H269531 4.671 9.862 9.536 0.9727 -0.3393 2.2068 37653TIP3 OH269532 4.140 9.381 4.721 -0.1492 -0.3035 0.2457 37653TIP3 H169533 4.129 9.430 4.803 0.8419 -1.0286 0.8336 37653TIP3 H269534 4.066 9.320 4.720 -0.2623 -0.1737 0.5043 37654TIP3 OH269535 0.397 4.464 0.233 -0.4307 0.0580 -0.2695 37654TIP3 H169536 0.326 4.478 0.171 -1.2325 0.5217 0.7293 37654TIP3 H269537 0.356 4.422 0.308 0.6853 -1.2787 -0.3704 37655TIP3 OH269538 8.995 0.260 4.234 -0.0419 0.6762 -0.2979 37655TIP3 H169539 9.034 0.229 4.316 1.2600 0.9804 -0.7713 37655TIP3 H269540 8.974 0.181 4.185 0.7630 0.5053 -0.3741 37656TIP3 OH269541 8.479 10.416 11.673 0.2785 -0.0484 0.2241 37656TIP3 H169542 8.463 10.322 11.669 -0.4643 0.1100 -1.8760 37656TIP3 H269543 8.419 10.448 11.740 -0.4302 -0.9106 0.0160 37657TIP3 OH269544 3.575 9.990 9.002 -0.1438 0.0303 0.8439 37657TIP3 H169545 3.503 9.943 9.044 0.3207 -1.8476 -0.3619 37657TIP3 H269546 3.650 9.933 9.013 -0.0190 -0.6395 -2.5473 37658TIP3 OH269547 4.311 5.924 8.672 0.2614 -0.7100 0.0723 37658TIP3 H169548 4.323 5.988 8.602 -0.5576 0.6029 1.0835 37658TIP3 H269549 4.399 5.911 8.707 0.4339 -0.0586 -0.0914 37659TIP3 OH269550 0.447 1.322 2.875 -0.0946 -0.6935 0.4786 37659TIP3 H169551 0.519 1.261 2.890 1.2288 0.6542 -0.1085 37659TIP3 H269552 0.490 1.404 2.849 -1.8243 0.3103 0.6152 37660TIP3 OH269553 10.131 4.179 4.595 -0.2586 0.0486 0.0120 37660TIP3 H169554 10.097 4.090 4.586 -0.2530 -0.1732 1.9032 37660TIP3 H269555 10.065 4.226 4.645 0.7948 0.4242 1.1255 37661TIP3 OH269556 4.953 5.954 11.210 0.0527 0.6036 0.4720 37661TIP3 H169557 4.984 5.997 11.290 0.2104 0.6447 0.3887 37661TIP3 H269558 4.922 5.868 11.239 1.3660 0.0849 0.3731 37662TIP3 OH269559 1.607 8.966 12.499 -0.2453 0.4341 -0.0957 37662TIP3 H169560 1.571 8.884 12.464 -1.4242 0.8262 0.1271 37662TIP3 H269561 1.679 8.988 12.440 0.0957 -0.7559 -0.1552 37663TIP3 OH269562 8.911 6.155 3.646 -0.1387 -0.3585 -0.5799 37663TIP3 H169563 8.899 6.070 3.688 -2.7681 0.8085 1.3337 37663TIP3 H269564 8.840 6.161 3.582 0.5693 0.0678 -1.3486 37664TIP3 OH269565 9.934 3.362 8.981 -0.1463 0.4485 0.3690 37664TIP3 H169566 9.883 3.442 8.967 -2.1510 -0.3686 2.2506 37664TIP3 H269567 9.995 3.384 9.052 -1.3238 0.1299 1.5253 37665TIP3 OH269568 11.704 8.993 4.316 -0.1461 -0.1965 0.2488 37665TIP3 H169569 11.682 8.962 4.228 -1.4610 1.3959 -0.0356 37665TIP3 H269570 11.667 9.081 4.320 0.6128 0.0800 2.1257 37666TIP3 OH269571 4.777 1.425 2.596 -0.3417 0.1781 0.2945 37666TIP3 H169572 4.835 1.498 2.618 -0.3476 -0.3852 2.4020 37666TIP3 H269573 4.702 1.436 2.654 0.1669 -2.0818 1.4868 37667TIP3 OH269574 0.710 7.724 12.977 -0.4100 -0.3390 0.4196 37667TIP3 H169575 0.804 7.729 12.991 -0.3615 -0.3238 0.0993 37667TIP3 H269576 0.685 7.636 13.008 -0.4963 0.1065 1.6553 37668TIP3 OH269577 2.393 8.182 12.206 -0.2126 0.0289 -0.1240 37668TIP3 H169578 2.400 8.119 12.134 2.3933 0.6751 -0.5041 37668TIP3 H269579 2.376 8.127 12.283 -0.2239 -0.9212 -0.7815 37669TIP3 OH269580 2.215 6.751 12.452 0.2272 0.2339 -0.1745 37669TIP3 H169581 2.304 6.748 12.418 0.9824 0.9989 1.5627 37669TIP3 H269582 2.227 6.761 12.547 -1.7125 -0.0233 0.1281 37670TIP3 OH269583 8.032 1.321 2.375 0.6065 0.1574 0.6001 37670TIP3 H169584 8.092 1.383 2.333 -0.9915 1.5734 0.2840 37670TIP3 H269585 7.993 1.272 2.302 1.5917 -0.9916 0.8256 37671TIP3 OH269586 9.580 3.260 3.382 -0.5646 -0.3381 0.2329 37671TIP3 H169587 9.506 3.304 3.340 -0.6509 -0.0397 0.6882 37671TIP3 H269588 9.575 3.286 3.474 -0.4032 -1.0168 0.4434 37672TIP3 OH269589 5.321 6.536 3.341 0.4884 -0.4588 -0.2329 37672TIP3 H169590 5.260 6.463 3.333 -2.2120 1.3960 1.4570 37672TIP3 H269591 5.290 6.600 3.277 1.5666 -0.0137 -0.3268 37673TIP3 OH269592 7.714 3.989 1.492 0.3363 0.7073 -0.4541 37673TIP3 H169593 7.697 3.895 1.493 -0.5292 0.8143 1.7394 37673TIP3 H269594 7.739 4.009 1.402 -2.1524 -1.1483 -1.6624 37674TIP3 OH269595 3.874 9.975 0.146 -0.2721 0.1649 0.4162 37674TIP3 H169596 3.789 9.930 0.140 -0.7112 1.0687 -0.4898 37674TIP3 H269597 3.924 9.923 0.209 -1.1096 -1.0126 0.1583 37675TIP3 OH269598 8.831 3.832 3.073 0.5133 -0.3292 -0.0734 37675TIP3 H169599 8.737 3.842 3.088 -0.3437 -2.4922 -2.9576 37675TIP3 H269600 8.860 3.918 3.043 -0.9392 -0.0041 -0.6669 37676TIP3 OH269601 4.324 5.983 12.422 0.8627 0.4948 0.1872 37676TIP3 H169602 4.295 6.072 12.443 0.3586 0.3611 0.0878 37676TIP3 H269603 4.345 5.945 12.507 0.0143 0.3572 0.3532 37677TIP3 OH269604 5.539 9.237 4.130 0.5013 -0.2180 -0.2832 37677TIP3 H169605 5.548 9.143 4.114 1.6049 0.0054 -1.0922 37677TIP3 H269606 5.578 9.252 4.216 0.7107 -0.4368 -0.3409 37678TIP3 OH269607 5.153 7.636 0.785 -0.0151 -0.2136 -0.5918 37678TIP3 H169608 5.233 7.627 0.836 -1.0281 -0.6681 1.0038 37678TIP3 H269609 5.133 7.730 0.787 0.5823 -0.0695 -1.1856 37679TIP3 OH269610 6.890 0.283 2.552 -0.4453 -0.4174 0.3252 37679TIP3 H169611 6.883 0.225 2.476 0.4751 -2.8584 1.9728 37679TIP3 H269612 6.821 0.348 2.538 -3.0244 -3.1207 -0.6811 37680TIP3 OH269613 4.852 7.509 2.730 -0.0233 -0.2504 -1.0202 37680TIP3 H169614 4.898 7.565 2.667 2.3059 0.4794 1.1397 37680TIP3 H269615 4.872 7.420 2.702 0.2688 0.0420 -1.7705 37681TIP3 OH269616 5.370 5.964 4.048 -0.5003 0.0816 -0.0220 37681TIP3 H169617 5.456 6.004 4.033 1.2855 -3.1833 0.4726 37681TIP3 H269618 5.348 5.987 4.138 1.0912 -0.9206 0.6821 37682TIP3 OH269619 10.029 2.150 10.547 0.3196 -0.5225 0.4899 37682TIP3 H169620 10.106 2.156 10.490 0.6043 0.7090 0.9699 37682TIP3 H269621 9.986 2.235 10.538 -1.1009 -1.2400 0.0988 37683TIP3 OH269622 7.367 1.401 8.280 -0.7044 -0.0048 0.0415 37683TIP3 H169623 7.426 1.365 8.214 -1.3314 0.3985 -0.7426 37683TIP3 H269624 7.291 1.343 8.278 -0.3607 -0.5312 1.0614 37684TIP3 OH269625 6.469 10.805 3.234 -0.2437 0.3222 0.9237 37684TIP3 H169626 6.537 10.826 3.299 -1.4850 0.2453 2.2969 37684TIP3 H269627 6.506 10.732 3.184 1.4566 1.5019 0.3538 37685TIP3 OH269628 11.119 9.601 0.833 0.1790 -0.1892 -0.3727 37685TIP3 H169629 11.056 9.536 0.803 0.8830 -1.5355 0.8931 37685TIP3 H269630 11.122 9.590 0.928 -0.2980 2.3245 -0.0031 37686TIP3 OH269631 9.525 5.460 0.546 0.0803 -0.0177 -0.4162 37686TIP3 H169632 9.464 5.505 0.605 -0.1589 -0.4212 -0.3511 37686TIP3 H269633 9.531 5.517 0.469 -1.8899 -0.8857 -1.2674 37687TIP3 OH269634 2.356 8.242 8.138 0.1870 -0.0897 -0.0483 37687TIP3 H169635 2.334 8.333 8.157 0.8837 0.1918 -0.5609 37687TIP3 H269636 2.273 8.195 8.146 -0.1328 0.5422 0.4649 37688TIP3 OH269637 9.604 4.224 3.104 0.6631 -0.5157 0.2709 37688TIP3 H169638 9.557 4.287 3.050 2.1771 0.5353 0.1242 37688TIP3 H269639 9.631 4.155 3.043 -1.1682 -1.4913 0.4662 37689TIP3 OH269640 8.684 1.734 9.406 0.1065 -0.4498 -0.0226 37689TIP3 H169641 8.657 1.709 9.317 -0.7568 -0.6388 0.2880 37689TIP3 H269642 8.623 1.689 9.463 -0.3277 0.9255 0.6283 37690TIP3 OH269643 10.191 3.931 12.247 -0.2745 0.5246 -0.1800 37690TIP3 H169644 10.161 3.999 12.186 -1.9814 -0.4673 -0.4841 37690TIP3 H269645 10.138 3.855 12.227 0.7345 -0.5427 1.0215 37691TIP3 OH269646 1.279 7.805 9.571 -0.2691 0.1964 -0.2457 37691TIP3 H169647 1.294 7.872 9.504 1.2088 0.3760 0.2377 37691TIP3 H269648 1.244 7.852 9.646 -0.1906 0.2621 -0.2518 37692TIP3 OH269649 7.954 0.070 11.336 -0.0591 -0.0490 0.0672 37692TIP3 H169650 8.045 0.053 11.312 0.0928 0.0351 0.5850 37692TIP3 H269651 7.945 0.165 11.328 0.3608 0.1440 1.6003 37693TIP3 OH269652 8.885 8.649 11.075 -0.0378 0.2091 -0.1428 37693TIP3 H169653 8.807 8.692 11.038 0.9079 0.8385 -1.4734 37693TIP3 H269654 8.887 8.564 11.033 1.2110 1.0412 -1.8822 37694TIP3 OH269655 11.228 10.726 8.256 -0.3949 -0.3984 0.0150 37694TIP3 H169656 11.224 10.769 8.171 0.4917 -0.5017 -0.0860 37694TIP3 H269657 11.159 10.767 8.307 1.1310 2.0073 0.3015 37695TIP3 OH269658 8.335 5.832 12.726 -0.1333 -0.4639 0.7968 37695TIP3 H169659 8.252 5.792 12.750 -0.5080 0.4904 1.1642 37695TIP3 H269660 8.359 5.886 12.802 -0.1469 0.7490 -0.0225 37696TIP3 OH269661 7.227 5.832 9.984 -0.2314 -0.5670 0.2314 37696TIP3 H169662 7.204 5.878 10.065 0.5487 -0.2303 0.2740 37696TIP3 H269663 7.209 5.740 10.002 -0.3407 -0.4591 0.6881 37697TIP3 OH269664 5.805 3.603 9.103 -0.1929 0.1149 0.2194 37697TIP3 H169665 5.712 3.613 9.086 0.0597 1.0516 -0.7004 37697TIP3 H269666 5.841 3.568 9.021 0.2507 -0.3590 0.6058 37698TIP3 OH269667 9.551 4.274 9.135 0.1997 -0.1314 0.0414 37698TIP3 H169668 9.544 4.226 9.217 -2.1017 1.1442 0.7000 37698TIP3 H269669 9.543 4.207 9.067 -0.8273 -0.9354 0.9138 37699TIP3 OH269670 5.767 11.689 11.433 0.3502 -0.0167 -0.1387 37699TIP3 H169671 5.763 11.617 11.497 0.1970 0.9166 0.9436 37699TIP3 H269672 5.858 11.719 11.437 0.3512 0.0161 -0.3975 37700TIP3 OH269673 2.775 7.233 1.991 -0.4082 0.3482 -0.5114 37700TIP3 H169674 2.700 7.174 1.982 -0.6550 0.7712 -1.3195 37700TIP3 H269675 2.758 7.281 2.072 -0.5981 -0.1359 -0.2615 37701TIP3 OH269676 4.969 1.709 8.625 -0.3501 0.3452 -0.2275 37701TIP3 H169677 4.951 1.615 8.633 -0.6153 0.3925 -0.2321 37701TIP3 H269678 5.032 1.728 8.693 0.4565 -0.0300 -0.8577 37702TIP3 OH269679 2.754 0.112 3.066 0.0876 -1.0486 -0.4778 37702TIP3 H169680 2.766 0.162 2.985 -1.9712 -0.1129 -0.2770 37702TIP3 H269681 2.698 0.039 3.042 -0.4126 -0.8543 0.0672 37703TIP3 OH269682 3.452 8.655 10.919 -0.0751 0.0258 -0.1309 37703TIP3 H169683 3.386 8.698 10.973 -0.4115 -0.5311 -0.0894 37703TIP3 H269684 3.534 8.664 10.968 -0.2627 0.0537 0.1754 37704TIP3 OH269685 8.086 11.791 2.814 -0.5645 -0.1264 -0.2022 37704TIP3 H169686 8.077 11.861 2.749 -1.0338 -1.0684 -1.1851 37704TIP3 H269687 8.020 11.727 2.788 0.0490 -1.0587 0.5201 37705TIP3 OH269688 5.495 11.924 0.888 -0.2028 0.5338 0.5818 37705TIP3 H169689 5.514 11.885 0.803 0.4918 -1.9558 1.7865 37705TIP3 H269690 5.472 11.850 0.944 1.5006 1.7945 3.1419 37706TIP3 OH269691 4.979 0.108 9.571 -0.3966 -0.2317 0.0471 37706TIP3 H169692 5.007 0.093 9.661 0.3762 1.3759 0.1090 37706TIP3 H269693 4.927 0.188 9.575 0.2912 0.2882 -1.0454 37707TIP3 OH269694 5.369 3.833 2.839 0.6696 0.3544 0.3728 37707TIP3 H169695 5.461 3.858 2.838 0.8395 -0.2490 0.5784 37707TIP3 H269696 5.323 3.911 2.870 0.8832 1.3889 -1.6764 37708TIP3 OH269697 10.668 0.477 12.674 -0.4009 -0.2240 0.0163 37708TIP3 H169698 10.655 0.547 12.738 -1.7919 0.2652 -0.7636 37708TIP3 H269699 10.729 0.515 12.610 -1.1443 0.3055 -0.4020 37709TIP3 OH269700 1.010 9.274 11.810 -0.6717 0.5784 -0.2066 37709TIP3 H169701 1.035 9.306 11.897 -0.0268 2.3953 -1.0252 37709TIP3 H269702 0.960 9.345 11.771 -0.3986 0.0573 -1.5769 37710TIP3 OH269703 6.183 1.406 12.148 -0.3167 -0.2050 0.3823 37710TIP3 H169704 6.231 1.385 12.067 -0.1101 -0.0717 0.4705 37710TIP3 H269705 6.230 1.481 12.184 -0.9458 0.2979 0.1647 37711TIP3 OH269706 6.958 8.887 12.771 -0.2983 -0.1327 -0.1103 37711TIP3 H169707 7.011 8.966 12.764 0.4370 -0.6929 -1.1806 37711TIP3 H269708 6.868 8.917 12.758 0.0091 0.4847 -0.8815 37712TIP3 OH269709 4.460 0.850 9.362 -0.4038 -0.0619 0.0234 37712TIP3 H169710 4.482 0.914 9.294 0.5979 -1.2780 -0.8529 37712TIP3 H269711 4.479 0.895 9.444 1.5864 0.3612 -0.6124 37713TIP3 OH269712 10.852 5.430 2.550 -0.8065 0.6651 1.4766 37713TIP3 H169713 10.772 5.388 2.581 -0.8694 -0.2010 0.1989 37713TIP3 H269714 10.913 5.358 2.533 -1.3773 0.8333 -2.0886 37714TIP3 OH269715 11.003 4.918 11.737 -0.5510 0.2205 -0.0521 37714TIP3 H169716 10.913 4.946 11.723 -0.7942 -0.6547 -0.2420 37714TIP3 H269717 11.056 4.993 11.708 -1.1648 0.1735 -1.3689 37715TIP3 OH269718 9.937 1.592 12.934 -0.0588 -0.1772 0.6013 37715TIP3 H169719 9.862 1.535 12.950 -0.3500 0.2194 0.6467 37715TIP3 H269720 10.011 1.531 12.922 -0.4677 -0.5815 0.1036 37716TIP3 OH269721 3.983 7.635 12.610 -0.5651 0.3819 0.3732 37716TIP3 H169722 4.038 7.576 12.661 -1.1286 -0.1890 0.3433 37716TIP3 H269723 3.898 7.590 12.606 -0.6788 0.6663 -0.6139 37717TIP3 OH269724 1.768 4.712 9.374 0.0671 -0.2448 -0.2895 37717TIP3 H169725 1.835 4.681 9.314 -0.7786 1.2949 -2.1516 37717TIP3 H269726 1.695 4.652 9.361 0.5803 -1.1154 0.7367 37718TIP3 OH269727 10.850 2.690 3.794 -0.0623 -0.2501 0.5369 37718TIP3 H169728 10.786 2.681 3.724 0.4544 2.3168 -0.3857 37718TIP3 H269729 10.923 2.737 3.754 0.5652 0.6811 2.6237 37719TIP3 OH269730 6.730 7.027 12.098 -0.1491 -0.0893 -0.6630 37719TIP3 H169731 6.640 7.007 12.126 -0.7171 1.6480 -1.1207 37719TIP3 H269732 6.770 6.941 12.084 -1.8123 -0.9096 -0.6917 37720TIP3 OH269733 8.781 7.903 9.458 0.1073 0.4720 0.3646 37720TIP3 H169734 8.760 7.917 9.550 0.7351 0.0530 0.5757 37720TIP3 H269735 8.828 7.982 9.431 1.9593 -0.3339 1.0437 37721TIP3 OH269736 9.416 5.272 1.606 0.3835 -0.1720 -0.5978 37721TIP3 H169737 9.468 5.347 1.633 1.1333 -0.4532 -1.2047 37721TIP3 H269738 9.400 5.223 1.687 -1.1038 1.2221 -0.0151 37722TIP3 OH269739 1.436 8.260 12.206 0.2580 -0.6021 0.5434 37722TIP3 H169740 1.509 8.276 12.265 -0.7380 -1.4505 2.0581 37722TIP3 H269741 1.437 8.165 12.192 1.7106 -0.2604 -2.5199 37723TIP3 OH269742 3.128 11.643 2.061 0.2728 0.2132 -0.1318 37723TIP3 H169743 3.076 11.590 2.121 1.0461 -0.4627 -0.0420 37723TIP3 H269744 3.081 11.726 2.056 -1.3933 -0.7220 -0.8668 37724TIP3 OH269745 4.986 1.403 12.020 0.5474 -0.8217 -0.0604 37724TIP3 H169746 4.907 1.351 12.031 -0.5729 0.7784 -0.2410 37724TIP3 H269747 5.019 1.377 11.934 -0.0104 -1.1928 -0.1719 37725TIP3 OH269748 2.217 7.721 0.108 -0.1745 -0.2643 0.6404 37725TIP3 H169749 2.135 7.770 0.117 0.1384 0.1156 1.5316 37725TIP3 H269750 2.262 7.734 0.191 1.2377 0.3231 -0.1807 37726TIP3 OH269751 3.510 1.846 2.523 0.6092 0.6020 -0.0444 37726TIP3 H169752 3.601 1.873 2.511 1.3235 -1.8339 -0.7900 37726TIP3 H269753 3.515 1.755 2.553 -1.5865 0.6035 0.5421 37727TIP3 OH269754 1.098 9.265 10.931 0.0359 -0.3336 -0.3642 37727TIP3 H169755 1.020 9.271 10.876 0.2496 -0.4712 -0.6861 37727TIP3 H269756 1.073 9.307 11.013 0.0744 0.9080 -0.9588 37728TIP3 OH269757 1.909 10.311 9.396 -0.1620 0.2121 0.4529 37728TIP3 H169758 1.823 10.346 9.421 0.2558 1.1005 0.7092 37728TIP3 H269759 1.944 10.274 9.477 -1.4382 -2.7543 -0.2190 37729TIP3 OH269760 8.807 3.992 9.716 -0.6261 -0.5246 -0.3012 37729TIP3 H169761 8.794 3.897 9.720 -0.3925 -0.5207 0.8344 37729TIP3 H269762 8.740 4.027 9.775 1.4500 -0.2316 2.0387 37730TIP3 OH269763 7.249 0.003 3.428 0.1306 0.8858 -0.4830 37730TIP3 H169764 7.242 0.076 3.489 -1.9609 -0.3766 0.9006 37730TIP3 H269765 7.179 0.018 3.365 -0.8167 -0.2767 0.2614 37731TIP3 OH269766 10.713 2.844 8.285 -0.0123 0.0189 0.4915 37731TIP3 H169767 10.802 2.878 8.278 0.0730 -0.4330 -0.9546 37731TIP3 H269768 10.662 2.896 8.222 -0.1583 -1.5256 -0.7491 37732TIP3 OH269769 9.132 2.331 2.076 0.5193 -0.2536 -0.2861 37732TIP3 H169770 9.038 2.320 2.058 0.3688 -0.5971 0.6321 37732TIP3 H269771 9.172 2.253 2.038 0.4688 0.0184 -0.9050 37733TIP3 OH269772 0.475 9.405 8.957 0.6249 0.4048 -0.4984 37733TIP3 H169773 0.443 9.476 8.901 -0.4513 0.3946 0.0783 37733TIP3 H269774 0.486 9.446 9.043 -1.7732 -0.4987 0.2991 37734TIP3 OH269775 7.867 7.159 11.383 0.1321 -0.1588 -0.6796 37734TIP3 H169776 7.892 7.250 11.397 0.8118 -0.6171 1.4666 37734TIP3 H269777 7.829 7.131 11.466 1.4165 -2.2738 -0.7241 37735TIP3 OH269778 4.229 10.950 2.902 0.4399 -0.3396 0.4042 37735TIP3 H169779 4.241 10.988 2.989 0.8865 1.0267 -0.2200 37735TIP3 H269780 4.135 10.950 2.888 0.4397 1.0500 0.2358 37736TIP3 OH269781 9.737 9.909 1.003 -0.2001 -0.0896 0.0212 37736TIP3 H169782 9.667 9.844 1.000 -0.2940 0.0597 -1.2514 37736TIP3 H269783 9.694 9.989 1.032 0.1124 -0.7864 2.7377 37737TIP3 OH269784 0.508 10.855 11.169 -0.8597 -0.0667 -0.4699 37737TIP3 H169785 0.524 10.761 11.175 -2.7200 -0.4397 -0.5770 37737TIP3 H269786 0.429 10.863 11.114 -1.2565 1.4904 0.2442 37738TIP3 OH269787 6.686 6.244 4.390 0.0400 -0.2859 -0.2098 37738TIP3 H169788 6.741 6.299 4.334 -0.3996 -1.6261 -2.0743 37738TIP3 H269789 6.720 6.155 4.378 -0.3950 -0.6947 1.3084 37739TIP3 OH269790 5.664 8.264 8.973 0.3576 -0.1417 0.2692 37739TIP3 H169791 5.636 8.269 9.064 -0.0054 1.1028 0.1183 37739TIP3 H269792 5.759 8.257 8.977 0.2849 -0.9014 0.7496 37740TIP3 OH269793 9.137 7.630 4.871 -0.0316 -0.6266 -0.1247 37740TIP3 H169794 9.181 7.573 4.807 0.1162 -1.0905 0.3777 37740TIP3 H269795 9.184 7.614 4.953 1.9359 2.3943 -0.5319 37741TIP3 OH269796 11.386 9.487 12.940 0.2886 0.2592 -0.1496 37741TIP3 H169797 11.426 9.573 12.951 -2.4609 1.4571 1.5296 37741TIP3 H269798 11.441 9.443 12.875 2.7947 2.5893 0.2189 37742TIP3 OH269799 9.197 1.761 2.386 0.0896 0.0146 -0.6146 37742TIP3 H169800 9.229 1.672 2.377 1.3771 0.4896 -0.9284 37742TIP3 H269801 9.273 1.816 2.369 -0.7818 1.1875 -0.8702 37743TIP3 OH269802 9.326 4.413 10.852 0.0897 -0.1592 -0.2419 37743TIP3 H169803 9.287 4.327 10.835 0.5222 -0.4560 0.2439 37743TIP3 H269804 9.340 4.451 10.765 -3.0119 0.7694 -0.4372 37744TIP3 OH269805 8.428 6.873 1.383 -0.0633 0.8919 0.4282 37744TIP3 H169806 8.481 6.944 1.419 0.9125 0.1233 0.5353 37744TIP3 H269807 8.442 6.799 1.442 -2.6640 1.1414 1.4872 37745TIP3 OH269808 11.163 10.412 8.765 -0.0491 -0.5126 0.0517 37745TIP3 H169809 11.221 10.452 8.830 -1.9092 2.3984 0.0813 37745TIP3 H269810 11.201 10.436 8.681 -0.8261 0.8970 0.0759 37746TIP3 OH269811 6.959 1.682 1.656 0.3826 -0.2839 -0.2260 37746TIP3 H169812 6.921 1.595 1.661 -1.1001 0.3161 -0.4790 37746TIP3 H269813 7.052 1.667 1.638 -0.0586 -1.7789 -1.4926 37747TIP3 OH269814 0.280 8.652 9.195 -0.7658 -0.0137 -0.8309 37747TIP3 H169815 0.240 8.738 9.180 -2.1963 0.1306 2.8576 37747TIP3 H269816 0.231 8.593 9.137 -3.4142 0.9045 0.3332 37748TIP3 OH269817 6.391 8.629 0.636 0.0009 0.7870 -0.0311 37748TIP3 H169818 6.455 8.695 0.662 0.1515 0.6454 -0.0403 37748TIP3 H269819 6.361 8.658 0.550 -0.6561 1.3713 0.3789 37749TIP3 OH269820 5.672 3.205 0.596 -0.1607 -0.1799 0.4650 37749TIP3 H169821 5.743 3.148 0.625 1.8724 1.7318 -0.4790 37749TIP3 H269822 5.630 3.157 0.524 3.3765 0.5225 -2.3375 37750TIP3 OH269823 10.369 2.477 2.222 0.4312 0.3436 0.3356 37750TIP3 H169824 10.297 2.493 2.282 0.5008 -0.4796 0.6546 37750TIP3 H269825 10.354 2.388 2.189 1.4475 0.0391 0.6433 37751TIP3 OH269826 0.441 2.287 4.575 0.2050 -0.0976 -0.1490 37751TIP3 H169827 0.526 2.302 4.617 0.2439 -0.0079 -0.2593 37751TIP3 H269828 0.412 2.374 4.547 2.9205 -0.4855 -5.6434 37752TIP3 OH269829 8.921 0.508 3.071 -0.1189 -1.0127 0.3039 37752TIP3 H169830 8.958 0.550 3.149 2.0665 -3.1910 0.5445 37752TIP3 H269831 8.868 0.436 3.106 0.3986 -1.6435 -0.1918 37753TIP3 OH269832 8.605 0.946 10.708 -0.6082 -0.6168 -0.0649 37753TIP3 H169833 8.696 0.964 10.683 -1.0051 1.4355 -0.2379 37753TIP3 H269834 8.597 0.984 10.796 -1.1225 -1.4433 0.2562 37754TIP3 OH269835 4.814 1.715 1.555 0.1905 -0.1809 0.1837 37754TIP3 H169836 4.839 1.749 1.641 1.3388 -1.3469 0.3309 37754TIP3 H269837 4.842 1.783 1.493 0.8038 -0.0442 0.6074 37755TIP3 OH269838 2.806 6.412 0.629 -0.8212 0.1282 -0.2823 37755TIP3 H169839 2.794 6.320 0.603 -1.7549 0.1119 0.1741 37755TIP3 H269840 2.740 6.460 0.580 -0.6179 0.5040 -0.1919 37756TIP3 OH269841 7.659 5.337 11.161 0.0785 -0.6739 -0.4418 37756TIP3 H169842 7.587 5.316 11.222 0.5241 -0.9989 -0.0265 37756TIP3 H269843 7.617 5.392 11.094 -1.1985 -3.0617 -1.7339 37757TIP3 OH269844 8.767 0.952 1.296 -0.9066 -0.3463 0.4766 37757TIP3 H169845 8.710 0.891 1.247 -1.0756 0.4749 -0.3876 37757TIP3 H269846 8.849 0.952 1.247 -0.2810 -1.1943 1.4776 37758TIP3 OH269847 9.494 5.962 12.554 -0.8946 0.6418 -0.1159 37758TIP3 H169848 9.415 5.977 12.605 -0.3601 0.1314 0.9008 37758TIP3 H269849 9.481 6.011 12.473 -2.0333 0.9579 0.2494 37759TIP3 OH269850 7.471 8.119 3.143 -0.4388 -0.4345 0.2439 37759TIP3 H169851 7.533 8.052 3.173 3.6075 2.1109 -1.4893 37759TIP3 H269852 7.468 8.108 3.048 -3.2038 -0.7445 0.2908 37760TIP3 OH269853 0.186 7.803 0.532 0.2714 0.0792 0.7800 37760TIP3 H169854 0.154 7.775 0.447 2.4452 0.1789 -0.1240 37760TIP3 H269855 0.109 7.796 0.590 -0.8367 -1.5937 -0.7840 37761TIP3 OH269856 4.230 2.595 8.044 -0.3256 -0.5841 -0.0116 37761TIP3 H169857 4.157 2.538 8.023 -0.6412 -0.2154 0.0716 37761TIP3 H269858 4.280 2.601 7.963 -2.2723 1.9263 -1.1600 37762TIP3 OH269859 2.922 7.107 1.347 0.5855 -0.1263 0.1024 37762TIP3 H169860 3.013 7.109 1.320 0.9208 0.0982 1.1970 37762TIP3 H269861 2.879 7.049 1.284 1.3103 0.4033 -0.8960 37763TIP3 OH269862 0.638 8.279 12.607 -0.1810 -0.5400 0.0147 37763TIP3 H169863 0.645 8.242 12.519 -2.8479 -0.6944 -0.1967 37763TIP3 H269864 0.658 8.372 12.596 0.1805 -0.6904 -0.6123 37764TIP3 OH269865 10.168 7.871 4.058 0.0040 -0.6362 -0.2349 37764TIP3 H169866 10.147 7.797 4.001 -1.3230 -2.3185 2.2422 37764TIP3 H269867 10.256 7.853 4.090 0.2708 -0.3329 -0.7876 37765TIP3 OH269868 3.524 11.515 10.649 -0.5223 -0.5061 0.2412 37765TIP3 H169869 3.530 11.572 10.725 0.3126 -1.0142 0.5582 37765TIP3 H269870 3.603 11.462 10.651 -0.7040 -0.8434 -0.7290 37766TIP3 OH269871 2.979 9.677 9.322 0.2272 -0.1044 0.1554 37766TIP3 H169872 3.063 9.630 9.332 1.1802 1.1807 -1.2972 37766TIP3 H269873 3.002 9.756 9.274 -1.2814 2.0549 2.7542 37767TIP3 OH269874 4.281 6.991 3.127 -0.4415 -0.1602 0.3960 37767TIP3 H169875 4.292 6.918 3.066 0.6643 0.0776 0.2898 37767TIP3 H269876 4.195 6.977 3.167 -1.0523 -0.4851 -0.9867 37768TIP3 OH269877 1.581 0.864 4.020 0.0910 -0.1028 -0.0223 37768TIP3 H169878 1.532 0.911 4.087 -0.4388 1.7384 -1.6007 37768TIP3 H269879 1.635 0.931 3.978 -0.5022 -0.8935 -2.2221 37769TIP3 OH269880 6.647 9.933 3.923 -0.2974 0.4693 -0.5888 37769TIP3 H169881 6.619 9.856 3.874 0.1223 -1.7063 2.3382 37769TIP3 H269882 6.566 9.976 3.950 -0.6872 -0.8846 0.5275 37770TIP3 OH269883 3.628 6.073 9.130 0.2055 0.3948 1.1070 37770TIP3 H169884 3.654 6.128 9.056 -1.0855 0.6324 0.7871 37770TIP3 H269885 3.623 5.984 9.093 0.7181 0.3256 1.2086 37771TIP3 OH269886 4.508 5.820 10.738 -0.5791 -0.3675 0.4400 37771TIP3 H169887 4.447 5.845 10.669 0.5406 0.3541 -0.3117 37771TIP3 H269888 4.454 5.819 10.818 -1.2102 2.2060 0.1392 37772TIP3 OH269889 2.324 3.191 11.069 0.2878 0.1378 -0.2103 37772TIP3 H169890 2.332 3.285 11.058 -0.3063 0.4978 2.0739 37772TIP3 H269891 2.387 3.168 11.137 -1.2338 -0.7121 0.9695 37773TIP3 OH269892 7.428 11.750 2.803 -0.3563 0.0262 -0.5537 37773TIP3 H169893 7.518 11.748 2.771 -0.3355 -1.2603 -0.4574 37773TIP3 H269894 7.403 11.842 2.799 1.5446 0.6789 1.0695 37774TIP3 OH269895 11.379 1.456 8.805 0.0474 -0.0639 -0.3481 37774TIP3 H169896 11.422 1.370 8.810 -0.9222 -0.4990 1.0632 37774TIP3 H269897 11.390 1.494 8.892 -1.0491 0.4715 -0.4184 37775TIP3 OH269898 10.725 10.209 8.128 -0.2255 -0.2798 -0.0512 37775TIP3 H169899 10.806 10.237 8.170 -0.0009 -1.4696 0.3557 37775TIP3 H269900 10.741 10.118 8.103 -1.0439 -0.1902 -0.9717 37776TIP3 OH269901 2.886 0.460 1.321 0.2583 -0.1593 0.3030 37776TIP3 H169902 2.970 0.505 1.311 -0.0670 0.1221 -1.5379 37776TIP3 H269903 2.822 0.523 1.289 -0.7475 -0.1791 2.1720 37777TIP3 OH269904 6.381 10.992 9.607 -0.1265 -0.3303 0.1375 37777TIP3 H169905 6.386 10.961 9.698 1.6456 1.6639 0.7923 37777TIP3 H269906 6.417 10.920 9.555 1.7068 -0.3465 1.3523 37778TIP3 OH269907 0.038 3.768 8.430 0.0189 0.1468 0.4263 37778TIP3 H169908 0.097 3.819 8.486 -0.7005 0.6671 0.7308 37778TIP3 H269909 0.013 3.829 8.360 1.3782 -0.6786 -0.8387 37779TIP3 OH269910 4.018 2.838 1.593 0.0127 0.2247 -0.0732 37779TIP3 H169911 4.053 2.821 1.680 0.3994 1.0892 -0.0487 37779TIP3 H269912 3.959 2.765 1.576 0.0672 -0.0439 0.8413 37780TIP3 OH269913 9.683 7.173 3.885 0.1735 -0.3021 0.4901 37780TIP3 H169914 9.703 7.097 3.941 -1.0569 -0.3734 0.8650 37780TIP3 H269915 9.749 7.238 3.907 -0.6421 -0.0910 2.5278 37781TIP3 OH269916 2.411 5.655 10.195 0.4230 -0.2968 -0.0119 37781TIP3 H169917 2.495 5.612 10.180 1.6429 1.7019 0.7609 37781TIP3 H269918 2.430 5.748 10.187 -1.8183 0.1911 -0.1948 37782TIP3 OH269919 7.800 1.910 3.168 0.1518 -0.4083 0.5970 37782TIP3 H169920 7.865 1.980 3.177 -0.2795 0.3271 -1.4351 37782TIP3 H269921 7.730 1.935 3.228 0.8743 -0.1859 1.3720 37783TIP3 OH269922 2.941 9.835 3.656 -0.1251 -0.5254 -0.4553 37783TIP3 H169923 2.907 9.755 3.618 1.9909 -0.7910 -1.9613 37783TIP3 H269924 2.980 9.882 3.583 2.6020 -0.2384 1.0389 37784TIP3 OH269925 -0.007 6.179 3.154 0.6205 1.0818 0.1746 37784TIP3 H169926 0.020 6.266 3.184 1.2405 1.0029 -0.1239 37784TIP3 H269927 0.000 6.183 3.059 3.2278 -0.0633 0.2359 37785TIP3 OH269928 10.703 0.047 10.961 -0.0117 0.0234 -0.0229 37785TIP3 H169929 10.670 0.120 10.908 1.3361 1.3668 0.9025 37785TIP3 H269930 10.792 0.072 10.983 0.3813 -1.7846 0.6012 37786TIP3 OH269931 11.798 0.917 4.209 -0.0032 0.0024 -0.3759 37786TIP3 H169932 11.847 0.877 4.138 -1.2324 -2.2168 -0.0592 37786TIP3 H269933 11.848 0.897 4.288 0.5888 1.1748 -0.4360 37787TIP3 OH269934 10.346 3.007 12.641 -0.1422 -0.2987 0.1401 37787TIP3 H169935 10.386 3.087 12.676 -2.6076 0.6425 1.0276 37787TIP3 H269936 10.397 2.988 12.562 -0.1118 2.7634 -0.7096 37788TIP3 OH269937 3.011 10.941 0.597 -0.9749 0.2730 0.3566 37788TIP3 H169938 3.084 10.885 0.624 -0.5703 2.0715 3.4628 37788TIP3 H269939 2.994 10.915 0.506 2.6720 -1.0829 -0.1365 37789TIP3 OH269940 0.844 6.810 3.720 -0.1196 0.4646 -0.5072 37789TIP3 H169941 0.903 6.799 3.795 1.2583 -0.5835 -1.6975 37789TIP3 H269942 0.795 6.728 3.716 -1.6411 1.2816 0.3990 37790TIP3 OH269943 1.676 6.938 11.202 0.0943 -0.0592 -0.0698 37790TIP3 H169944 1.599 6.903 11.157 0.8796 0.6963 -2.1180 37790TIP3 H269945 1.707 7.009 11.146 1.5854 0.4719 1.3275 37791TIP3 OH269946 5.334 2.156 0.398 0.0394 -0.5570 0.1496 37791TIP3 H169947 5.409 2.097 0.399 -0.0725 -0.9052 -2.6535 37791TIP3 H269948 5.370 2.240 0.369 -0.4173 -0.3288 0.2393 37792TIP3 OH269949 4.279 0.716 4.194 -0.7309 -0.2852 -0.0455 37792TIP3 H169950 4.254 0.666 4.117 0.5158 0.7483 -1.1604 37792TIP3 H269951 4.264 0.808 4.169 0.3441 0.1074 0.6746 37793TIP3 OH269952 7.117 10.459 0.045 -0.6808 -0.2245 0.0151 37793TIP3 H169953 7.188 10.520 0.062 0.8139 -2.1477 1.1574 37793TIP3 H269954 7.041 10.496 0.090 -0.6008 2.1093 -1.6146 37794TIP3 OH269955 10.432 10.746 3.198 -0.7248 0.0537 0.7149 37794TIP3 H169956 10.508 10.776 3.247 1.4047 -1.8080 -1.1947 37794TIP3 H269957 10.416 10.657 3.230 -2.3721 0.5206 1.3049 37795TIP3 OH269958 9.290 4.430 3.160 -0.7363 -0.7082 -0.4189 37795TIP3 H169959 9.298 4.400 3.250 -0.5827 -0.4930 -0.3624 37795TIP3 H269960 9.196 4.447 3.149 -0.7585 -0.7619 -0.3090 37796TIP3 OH269961 1.472 3.903 9.779 0.4606 0.2206 0.0250 37796TIP3 H169962 1.429 3.980 9.816 0.1726 0.7113 -1.2647 37796TIP3 H269963 1.411 3.831 9.797 0.3202 0.4434 0.4703 37797TIP3 OH269964 11.697 8.007 3.935 -0.1366 0.0583 0.2284 37797TIP3 H169965 11.637 8.044 4.000 -0.9309 -0.7939 0.0032 37797TIP3 H269966 11.651 8.016 3.852 -0.5619 -1.8207 0.2217 37798TIP3 OH269967 7.514 1.585 8.694 -0.1730 0.0881 0.3177 37798TIP3 H169968 7.482 1.509 8.645 -0.4973 0.5397 -0.1864 37798TIP3 H269969 7.434 1.632 8.720 0.0295 0.3399 0.4933 37799TIP3 OH269970 9.794 3.229 2.737 0.3462 -0.3092 -0.0957 37799TIP3 H169971 9.775 3.207 2.828 -0.1397 -1.6213 -0.4914 37799TIP3 H269972 9.708 3.240 2.697 0.5649 0.9046 -0.2627 37800TIP3 OH269973 10.691 1.067 0.902 0.1187 -0.2741 -0.3502 37800TIP3 H169974 10.747 1.118 0.960 0.6909 -1.5434 0.2568 37800TIP3 H269975 10.641 1.009 0.960 0.4209 -1.3010 -1.0692 37801TIP3 OH269976 7.043 2.514 12.514 0.4274 -0.1826 -0.4819 37801TIP3 H169977 6.955 2.485 12.488 -0.1885 2.0113 -1.0641 37801TIP3 H269978 7.088 2.434 12.540 -1.9162 -1.3284 0.3774 37802TIP3 OH269979 2.254 2.779 4.311 -0.0142 -0.2648 0.1273 37802TIP3 H169980 2.162 2.788 4.286 -0.2189 0.5009 1.1324 37802TIP3 H269981 2.252 2.727 4.391 0.4368 -0.2857 0.1282 37803TIP3 OH269982 3.105 6.653 1.492 -0.0680 0.1440 -0.3748 37803TIP3 H169983 3.108 6.702 1.575 0.6260 -0.8313 0.1908 37803TIP3 H269984 3.124 6.719 1.425 0.9178 0.6474 0.3754 37804TIP3 OH269985 3.446 8.920 2.092 0.4157 0.6628 0.2328 37804TIP3 H169986 3.465 8.886 2.005 0.8315 1.4285 0.0162 37804TIP3 H269987 3.353 8.943 2.089 0.7927 2.2092 -0.5553 37805TIP3 OH269988 2.876 0.961 4.806 0.3779 -0.5745 -0.0545 37805TIP3 H169989 2.914 1.022 4.743 2.3710 -1.3189 0.3219 37805TIP3 H269990 2.786 0.949 4.778 0.8559 0.0840 -2.0153 37806TIP3 OH269991 11.890 6.450 1.809 0.0181 0.0311 0.0240 37806TIP3 H169992 11.831 6.377 1.827 0.9569 -0.5027 1.0327 37806TIP3 H269993 11.864 6.518 1.871 0.0025 0.0683 -0.0228 37807TIP3 OH269994 7.675 7.643 12.818 0.3095 -0.3772 0.4258 37807TIP3 H169995 7.761 7.678 12.841 -0.0748 1.6126 -0.9463 37807TIP3 H269996 7.619 7.719 12.810 -0.8437 -1.3499 -1.7039 37808TIP3 OH269997 1.755 10.562 0.361 -0.9836 0.1569 0.3666 37808TIP3 H169998 1.801 10.493 0.409 -0.7062 -0.5314 -0.8407 37808TIP3 H269999 1.676 10.520 0.328 0.1887 -0.2532 -2.1519 37809TIP3 OH270000 7.531 3.891 2.336 -0.0544 0.4948 0.1029 37809TIP3 H170001 7.553 3.967 2.391 -0.1623 1.2590 -0.8879 37809TIP3 H270002 7.577 3.907 2.254 -3.0728 1.4849 -1.5613 37810TIP3 OH270003 6.845 3.292 3.958 0.5279 -0.7827 -0.8059 37810TIP3 H170004 6.752 3.293 3.934 0.2711 0.3936 0.1438 37810TIP3 H270005 6.847 3.245 4.042 0.5954 0.2911 -0.1857 37811TIP3 OH270006 6.995 11.407 1.672 0.1822 -0.0212 -0.0294 37811TIP3 H170007 6.944 11.472 1.622 -1.0361 -1.5262 -0.8341 37811TIP3 H270008 7.069 11.386 1.616 -0.1693 -0.3375 -0.3744 37812TIP3 OH270009 2.611 11.782 2.987 -0.1037 0.4829 -0.3517 37812TIP3 H170010 2.591 11.699 3.030 -1.1237 1.1922 0.5883 37812TIP3 H270011 2.551 11.785 2.912 -0.2887 0.5106 -0.2034 37813TIP3 OH270012 1.270 0.002 2.015 0.2824 -0.3766 -0.2684 37813TIP3 H170013 1.178 -0.024 2.006 0.1027 0.2530 -0.2577 37813TIP3 H270014 1.278 0.081 1.962 0.6236 0.0359 0.3951 37814TIP3 OH270015 7.403 0.156 2.524 0.9634 -0.0206 -0.5796 37814TIP3 H170016 7.434 0.084 2.469 1.8161 -0.1833 0.0918 37814TIP3 H270017 7.482 0.205 2.546 0.6377 0.0320 0.5086 37815TIP3 OH270018 11.327 10.631 9.675 -0.1887 -0.6144 0.3648 37815TIP3 H170019 11.244 10.586 9.692 -0.9044 0.0458 -1.1718 37815TIP3 H270020 11.320 10.661 9.584 0.5645 1.9426 1.0724 37816TIP3 OH270021 5.242 0.212 2.100 -0.4249 0.1347 0.0923 37816TIP3 H170022 5.182 0.285 2.112 -0.8207 -0.1697 0.0096 37816TIP3 H270023 5.212 0.170 2.019 0.2640 0.3274 -0.2605 37817TIP3 OH270024 2.646 10.466 12.842 0.2546 0.4894 0.1283 37817TIP3 H170025 2.687 10.494 12.924 -0.6692 -3.9012 2.3849 37817TIP3 H270026 2.568 10.418 12.869 -0.2100 -1.0063 -3.3447 37818TIP3 OH270027 2.873 8.367 9.579 0.4892 -1.0481 0.0107 37818TIP3 H170028 2.871 8.332 9.490 -0.0237 -0.7986 -0.0792 37818TIP3 H270029 2.966 8.369 9.601 0.7336 -0.0064 -0.9722 37819TIP3 OH270030 0.392 7.134 8.888 -0.5718 -0.3761 0.4430 37819TIP3 H170031 0.320 7.193 8.863 0.3410 0.5287 -0.1157 37819TIP3 H270032 0.395 7.070 8.817 0.2458 0.5830 -0.4141 37820TIP3 OH270033 1.744 2.434 12.108 -0.3135 -1.2106 -0.4453 37820TIP3 H170034 1.753 2.513 12.054 -0.4041 -0.3292 0.7905 37820TIP3 H270035 1.681 2.380 12.060 0.2444 -0.8401 -1.6445 37821TIP3 OH270036 11.554 11.404 2.938 -0.0455 -0.4499 0.3437 37821TIP3 H170037 11.524 11.421 3.027 -0.4595 0.1112 0.1051 37821TIP3 H270038 11.620 11.334 2.947 1.0005 0.6119 1.2558 37822TIP3 OH270039 2.657 3.353 11.942 -0.5581 0.2025 0.0281 37822TIP3 H170040 2.717 3.339 12.014 -0.3428 -1.6735 -0.4524 37822TIP3 H270041 2.585 3.403 11.980 -0.2498 -0.3754 1.4368 37823TIP3 OH270042 5.356 8.049 0.072 0.3053 0.3374 -0.2599 37823TIP3 H170043 5.315 8.050 0.158 -0.0711 1.9557 -0.4217 37823TIP3 H270044 5.296 7.999 0.017 -0.0703 0.3301 0.1506 37824TIP3 OH270045 7.681 5.341 12.435 0.2245 -0.3955 -0.3265 37824TIP3 H170046 7.721 5.399 12.500 1.5983 0.9691 -2.2522 37824TIP3 H270047 7.590 5.333 12.463 0.5374 0.8777 1.2501 37825TIP3 OH270048 4.412 2.116 8.983 0.6031 -0.2559 0.1637 37825TIP3 H170049 4.421 2.049 8.915 -0.7376 0.4041 -0.6970 37825TIP3 H270050 4.338 2.086 9.036 0.2220 0.3666 -0.0157 37826TIP3 OH270051 11.252 3.347 4.355 0.4388 0.5013 -0.4803 37826TIP3 H170052 11.291 3.272 4.401 0.1284 0.5054 -0.2065 37826TIP3 H270053 11.180 3.375 4.412 -0.8411 -0.3541 -1.6233 37827TIP3 OH270054 8.256 10.712 10.570 0.2744 0.0841 -0.3570 37827TIP3 H170055 8.307 10.640 10.533 2.0456 1.5566 -0.9892 37827TIP3 H270056 8.322 10.775 10.599 -1.1835 0.9079 1.3289 37828TIP3 OH270057 10.014 4.109 3.081 -0.6807 0.3346 0.5428 37828TIP3 H170058 10.084 4.107 3.147 -0.9961 1.4570 0.9325 37828TIP3 H270059 10.061 4.124 2.998 -0.4360 0.9339 0.7816 37829TIP3 OH270060 3.279 8.065 4.079 0.0212 0.6488 -0.2935 37829TIP3 H170061 3.199 8.027 4.041 0.2940 0.1880 -0.4198 37829TIP3 H270062 3.275 8.041 4.172 0.9290 -1.0357 -0.6418 37830TIP3 OH270063 6.658 4.365 4.110 -0.0659 -0.0920 0.3387 37830TIP3 H170064 6.579 4.391 4.157 0.4168 -0.4459 1.3608 37830TIP3 H270065 6.653 4.413 4.027 -1.1268 0.2276 0.5712 37831TIP3 OH270066 2.790 10.603 9.357 -0.1589 0.0847 -0.7683 37831TIP3 H170067 2.782 10.654 9.437 -0.4822 -0.6030 -0.3523 37831TIP3 H270068 2.879 10.619 9.326 -0.3039 1.0067 -0.7248 37832TIP3 OH270069 6.042 8.739 9.170 0.6030 0.4214 0.8614 37832TIP3 H170070 6.015 8.656 9.209 -0.4154 -0.5613 -1.6510 37832TIP3 H270071 6.136 8.729 9.155 0.6682 0.1054 1.4664 37833TIP3 OH270072 0.789 0.348 3.205 -0.4269 0.2494 -0.8569 37833TIP3 H170073 0.750 0.433 3.185 -0.0431 0.2159 -1.8080 37833TIP3 H270074 0.882 0.359 3.183 -0.4914 -0.6050 -1.6221 37834TIP3 OH270075 4.114 1.367 4.585 -0.1220 0.2125 -0.1427 37834TIP3 H170076 4.170 1.290 4.590 0.5025 0.5980 -0.9201 37834TIP3 H270077 4.173 1.441 4.600 -0.4497 0.6184 -0.8127 37835TIP3 OH270078 9.821 10.978 1.615 -0.1534 0.0632 0.2261 37835TIP3 H170079 9.889 10.916 1.642 -1.3438 -0.6382 1.8066 37835TIP3 H270080 9.754 10.970 1.683 -1.2521 1.6373 -0.6231 37836TIP3 OH270081 10.015 1.526 2.186 -0.0112 0.2132 -0.4545 37836TIP3 H170082 9.979 1.448 2.230 0.4883 0.1959 -0.0655 37836TIP3 H270083 10.106 1.502 2.166 0.2227 0.7892 -0.0995 37837TIP3 OH270084 10.058 3.017 3.831 -0.2681 0.0116 0.4683 37837TIP3 H170085 9.968 3.051 3.832 -0.5156 -0.6400 0.8048 37837TIP3 H270086 10.078 2.999 3.923 0.3271 0.4597 0.4283 37838TIP3 OH270087 2.818 5.194 0.094 -0.4452 -0.0444 0.7740 37838TIP3 H170088 2.899 5.239 0.071 -0.6737 0.0126 0.0546 37838TIP3 H270089 2.792 5.233 0.178 0.4226 -0.2807 1.1671 37839TIP3 OH270090 5.571 3.468 2.351 -0.0135 0.4792 0.1931 37839TIP3 H170091 5.647 3.513 2.387 0.7206 -0.8867 0.4060 37839TIP3 H270092 5.529 3.533 2.294 3.4204 0.2408 -2.9927 37840TIP3 OH270093 1.671 6.730 10.953 0.3102 -0.1840 -0.7251 37840TIP3 H170094 1.600 6.792 10.972 -1.0363 -2.0612 0.8062 37840TIP3 H270095 1.649 6.695 10.867 0.5492 0.7423 -1.1731 37841TIP3 OH270096 2.349 11.180 10.237 0.4497 -0.6518 0.1890 37841TIP3 H170097 2.306 11.254 10.193 -0.8908 -0.9528 0.9382 37841TIP3 H270098 2.442 11.203 10.236 -0.0094 1.5467 1.2456 37842TIP3 OH270099 11.350 7.488 0.082 -0.1074 0.7657 0.2886 37842TIP3 H170100 11.298 7.506 0.003 -0.3082 2.0044 0.6810 37842TIP3 H270101 11.296 7.429 0.134 0.1282 -0.2597 -0.5962 37843TIP3 OH270102 10.705 4.020 9.187 -0.0125 -0.1712 0.4015 37843TIP3 H170103 10.769 4.073 9.139 0.0930 0.5646 1.3421 37843TIP3 H270104 10.741 4.014 9.275 -1.3030 0.3444 0.9699 37844TIP3 OH270105 0.696 8.776 12.502 0.1421 0.1613 -0.1323 37844TIP3 H170106 0.660 8.697 12.543 0.9356 0.4582 1.1907 37844TIP3 H270107 0.709 8.751 12.411 -1.4772 -0.5920 -0.1908 37845TIP3 OH270108 2.665 5.414 9.346 0.4659 -0.1614 -0.2940 37845TIP3 H170109 2.631 5.348 9.285 -0.4969 0.2335 -0.2034 37845TIP3 H270110 2.677 5.367 9.428 -0.8161 -0.1233 -0.0515 37846TIP3 OH270111 7.068 5.733 8.829 -0.3957 0.6009 0.0263 37846TIP3 H170112 7.003 5.790 8.787 -0.6120 0.3080 -0.0428 37846TIP3 H270113 7.135 5.720 8.762 0.6458 2.3413 0.6783 37847TIP3 OH270114 6.253 0.430 11.816 0.0227 0.0202 -0.2443 37847TIP3 H170115 6.345 0.439 11.792 -0.1248 -0.9177 -1.2573 37847TIP3 H270116 6.253 0.363 11.884 0.2921 1.6258 1.3931 37848TIP3 OH270117 2.886 7.835 0.885 -0.0994 -0.3459 -0.3502 37848TIP3 H170118 2.863 7.742 0.880 0.3853 -0.4659 -0.3816 37848TIP3 H270119 2.825 7.871 0.949 -0.3297 -0.6724 -0.3805 37849TIP3 OH270120 4.955 0.602 2.806 0.2625 0.0499 -0.2826 37849TIP3 H170121 5.039 0.569 2.838 0.5245 1.0539 0.1100 37849TIP3 H270122 4.895 0.591 2.880 0.1947 -0.1048 -0.3591 37850TIP3 OH270123 3.314 11.754 8.912 0.3327 -0.1717 -0.1317 37850TIP3 H170124 3.347 11.739 9.000 -0.4534 -3.7325 -0.2873 37850TIP3 H270125 3.225 11.786 8.925 0.6723 0.6044 0.3330 37851TIP3 OH270126 0.869 7.840 8.270 0.0824 -0.6307 0.6388 37851TIP3 H170127 0.875 7.933 8.247 0.7282 -0.9139 -0.3958 37851TIP3 H270128 0.800 7.806 8.214 -0.8428 -0.5848 1.7215 37852TIP3 OH270129 9.909 6.661 12.023 0.2399 0.4260 0.0202 37852TIP3 H170130 9.814 6.674 12.023 0.0506 -0.8106 0.5425 37852TIP3 H270131 9.930 6.642 12.114 0.8724 -0.0183 -0.2139 37853TIP3 OH270132 1.076 2.889 2.205 0.1773 -0.4119 -0.8683 37853TIP3 H170133 1.066 2.794 2.194 1.7058 -0.7717 0.4150 37853TIP3 H270134 0.999 2.916 2.255 0.7921 -1.4257 0.7339 37854TIP3 OH270135 9.659 0.963 4.173 -0.9620 0.1116 0.0160 37854TIP3 H170136 9.697 0.877 4.191 -2.5853 -0.2909 1.9029 37854TIP3 H270137 9.703 1.022 4.233 -1.0771 0.2616 -0.0461 37855TIP3 OH270138 -0.011 4.599 9.925 0.4521 0.3955 -0.2925 37855TIP3 H170139 0.035 4.563 9.849 0.5018 2.5231 -1.3399 37855TIP3 H270140 0.059 4.620 9.987 0.5165 -0.2632 -0.1404 37856TIP3 OH270141 2.502 4.607 0.332 -0.3112 0.2417 0.2668 37856TIP3 H170142 2.565 4.632 0.266 2.1047 -3.2578 0.9624 37856TIP3 H270143 2.529 4.654 0.411 -0.5070 1.1001 -0.1743 37857TIP3 OH270144 5.520 7.093 10.051 -0.1196 0.2826 -0.4426 37857TIP3 H170145 5.604 7.082 10.094 -0.7632 0.5626 0.9286 37857TIP3 H270146 5.515 7.186 10.031 -0.5707 0.4771 0.5156 37858TIP3 OH270147 9.861 1.521 11.805 -0.6970 -0.1828 -0.5630 37858TIP3 H170148 9.803 1.487 11.873 0.1539 -2.4788 -0.9043 37858TIP3 H270149 9.831 1.479 11.725 0.0787 0.3234 -1.1288 37859TIP3 OH270150 6.758 0.739 11.108 -0.3477 -0.4183 -0.7556 37859TIP3 H170151 6.699 0.675 11.147 -0.7533 1.4259 1.9617 37859TIP3 H270152 6.700 0.808 11.075 -0.0253 2.3547 3.6374 37860TIP3 OH270153 8.862 3.169 3.419 0.1220 0.0456 -0.0571 37860TIP3 H170154 8.859 3.195 3.511 1.1427 2.2272 -0.5845 37860TIP3 H270155 8.950 3.193 3.391 -0.0406 -0.9667 -1.5155 37861TIP3 OH270156 11.088 6.763 11.908 -0.5620 0.1823 0.5655 37861TIP3 H170157 11.011 6.801 11.950 -0.4592 1.2616 -0.1696 37861TIP3 H270158 11.061 6.748 11.817 0.5143 2.1120 -0.1630 37862TIP3 OH270159 3.796 11.826 2.718 0.0671 0.1068 0.4071 37862TIP3 H170160 3.795 11.784 2.632 -1.4627 0.6503 0.1198 37862TIP3 H270161 3.705 11.820 2.748 0.1038 1.9138 0.9891 37863TIP3 OH270162 5.535 4.414 3.045 -0.8212 -0.2515 0.0606 37863TIP3 H170163 5.550 4.499 3.086 -0.7757 -1.0400 1.7572 37863TIP3 H270164 5.493 4.435 2.961 0.1086 1.4759 -0.0305 37864TIP3 OH270165 6.004 4.340 9.112 -0.0470 0.2320 -0.0791 37864TIP3 H170166 6.024 4.431 9.089 1.9132 -0.3994 -1.1184 37864TIP3 H270167 6.078 4.312 9.166 -0.3881 -0.8929 -0.1631 37865TIP3 OH270168 1.136 4.437 10.277 -0.0084 -0.5130 0.0998 37865TIP3 H170169 1.122 4.417 10.369 1.5473 0.6954 0.6526 37865TIP3 H270170 1.231 4.447 10.269 -0.0734 -1.0056 -1.7388 37866TIP3 OH270171 5.979 0.327 12.850 -0.4620 0.5114 -0.0235 37866TIP3 H170172 6.012 0.408 12.810 -1.1707 0.2489 -1.1745 37866TIP3 H270173 5.991 0.340 12.944 0.4213 1.5150 -0.2593 37867TIP3 OH270174 10.904 3.621 1.282 0.2097 0.1410 0.1270 37867TIP3 H170175 10.882 3.697 1.335 0.1816 -0.2205 0.6398 37867TIP3 H270176 10.832 3.559 1.296 1.6662 -1.2327 2.1712 37868TIP3 OH270177 5.007 10.668 8.406 0.4366 0.1087 0.1171 37868TIP3 H170178 4.930 10.683 8.461 0.9101 1.2588 0.4894 37868TIP3 H270179 4.979 10.601 8.344 -0.3861 -0.5792 1.1922 37869TIP3 OH270180 5.808 3.952 12.613 0.2241 0.3545 0.1820 37869TIP3 H170181 5.828 3.958 12.707 0.5414 1.2770 0.0605 37869TIP3 H270182 5.715 3.971 12.607 -0.0309 -0.7263 0.4051 37870TIP3 OH270183 0.950 5.597 10.331 -0.7002 -0.1220 -0.1702 37870TIP3 H170184 1.039 5.632 10.330 -0.1590 -1.4423 -0.9265 37870TIP3 H270185 0.924 5.601 10.423 1.3964 -2.6454 0.6690 37871TIP3 OH270186 8.065 9.118 9.497 0.1186 -0.2231 -0.1061 37871TIP3 H170187 8.005 9.143 9.567 0.1369 -0.9652 0.1868 37871TIP3 H270188 8.009 9.071 9.434 0.2284 -0.1517 -0.2559 37872TIP3 OH270189 3.487 2.129 4.854 -0.3707 0.4592 -0.3372 37872TIP3 H170190 3.435 2.081 4.789 -0.5266 -2.0922 1.5294 37872TIP3 H270191 3.421 2.169 4.911 -0.3545 -1.0019 0.7719 37873TIP3 OH270192 0.025 2.144 3.845 -0.0454 -0.5327 -0.0275 37873TIP3 H170193 0.011 2.059 3.887 0.8118 -1.2365 -1.1189 37873TIP3 H270194 -0.016 2.207 3.905 -0.7376 -1.7048 0.7820 37874TIP3 OH270195 10.433 9.924 12.051 -0.6729 -0.2465 0.1321 37874TIP3 H170196 10.510 9.925 11.995 1.5656 -1.8199 2.9053 37874TIP3 H270197 10.410 9.832 12.059 -1.4753 0.0188 1.0817 37875TIP3 OH270198 5.577 2.363 1.004 0.4906 -0.0979 0.1094 37875TIP3 H170199 5.518 2.291 0.980 0.7992 -0.4310 0.3318 37875TIP3 H270200 5.661 2.340 0.964 -0.0303 1.4395 -2.0304 37876TIP3 OH270201 6.224 9.864 0.464 -0.0198 -0.2126 0.2372 37876TIP3 H170202 6.189 9.947 0.432 3.4571 1.5173 0.4275 37876TIP3 H270203 6.227 9.808 0.387 -1.0829 0.3230 -0.2124 37877TIP3 OH270204 5.846 8.682 11.314 -0.1028 -0.0263 0.4828 37877TIP3 H170205 5.796 8.603 11.293 1.3049 -1.0181 0.6800 37877TIP3 H270206 5.932 8.649 11.341 0.2777 1.5538 1.2989 37878TIP3 OH270207 3.659 11.324 2.132 -0.9709 0.7793 -0.0232 37878TIP3 H170208 3.734 11.311 2.074 -1.0060 3.2269 -0.7236 37878TIP3 H270209 3.647 11.240 2.175 1.8273 0.1481 -0.3038 37879TIP3 OH270210 6.546 10.886 0.313 -0.1616 -0.3881 0.4886 37879TIP3 H170211 6.488 10.821 0.272 0.3817 -0.9171 0.5415 37879TIP3 H270212 6.503 10.907 0.396 -0.9937 0.2859 -0.1045 37880TIP3 OH270213 3.308 9.377 3.036 -0.0554 -0.1333 -0.1348 37880TIP3 H170214 3.355 9.367 3.119 -2.0712 0.4902 1.1781 37880TIP3 H270215 3.322 9.294 2.990 0.5352 -0.7800 1.1549 37881TIP3 OH270216 9.099 7.345 8.590 -0.0231 0.3272 -0.1987 37881TIP3 H170217 9.006 7.333 8.569 -0.0561 2.2656 -1.4047 37881TIP3 H270218 9.106 7.326 8.683 -1.6727 0.3254 -0.0579 37882TIP3 OH270219 7.250 3.033 10.737 -0.0706 -0.4792 -0.1949 37882TIP3 H170220 7.235 2.944 10.771 0.4290 -0.8257 -0.8703 37882TIP3 H270221 7.338 3.030 10.700 0.9887 1.0043 1.9944 37883TIP3 OH270222 9.279 4.945 9.677 0.1663 -0.0685 -0.3551 37883TIP3 H170223 9.267 4.922 9.584 1.0005 -1.4394 -0.1529 37883TIP3 H270224 9.293 4.861 9.721 -0.4299 0.5462 1.0588 37884TIP3 OH270225 8.337 11.595 10.328 -0.2123 0.1500 0.8320 37884TIP3 H170226 8.345 11.557 10.416 -1.8330 0.7940 1.2928 37884TIP3 H270227 8.252 11.638 10.328 -1.5729 -2.1542 -1.9345 37885TIP3 OH270228 2.361 5.768 4.698 0.2856 0.2369 -0.7104 37885TIP3 H170229 2.327 5.769 4.787 1.4332 -0.6377 -0.2378 37885TIP3 H270230 2.396 5.680 4.686 2.4074 1.0731 -1.1155 37886TIP3 OH270231 4.077 11.378 0.054 -0.1219 0.3438 -0.6272 37886TIP3 H170232 4.092 11.404 -0.037 -0.3225 -0.1778 -0.8165 37886TIP3 H270233 3.983 11.361 0.059 0.0719 -0.8296 -0.6597 37887TIP3 OH270234 11.043 8.404 10.905 0.2701 0.0058 0.1825 37887TIP3 H170235 11.071 8.479 10.851 1.8958 -1.7623 -1.6231 37887TIP3 H270236 11.105 8.403 10.978 -0.6962 1.2425 1.0634 37888TIP3 OH270237 3.022 8.846 12.647 -0.0739 0.0317 0.2463 37888TIP3 H170238 3.071 8.911 12.697 -0.0295 -0.6578 1.1306 37888TIP3 H270239 3.086 8.811 12.585 0.0743 0.3835 0.2017 37889TIP3 OH270240 6.881 3.883 11.722 -0.4144 0.6747 -0.2021 37889TIP3 H170241 6.911 3.795 11.745 -1.5685 0.1738 -0.5728 37889TIP3 H270242 6.954 3.940 11.747 -0.5078 -0.1294 2.1446 37890TIP3 OH270243 1.238 1.942 3.840 -0.7520 0.3295 0.2753 37890TIP3 H170244 1.289 1.942 3.921 -2.5491 2.0285 1.5125 37890TIP3 H270245 1.192 2.026 3.841 -2.8686 -0.7364 -1.1942 37891TIP3 OH270246 4.099 2.232 3.222 0.7441 -0.5349 0.3508 37891TIP3 H170247 4.177 2.242 3.277 -0.9890 -0.7842 3.0152 37891TIP3 H270248 4.067 2.144 3.243 -0.1975 -0.4907 -0.8153 37892TIP3 OH270249 0.635 5.665 11.306 -0.5453 -0.0975 0.1106 37892TIP3 H170250 0.631 5.752 11.267 0.4460 -0.6863 -1.3867 37892TIP3 H270251 0.638 5.605 11.231 0.8163 -1.3100 1.0785 37893TIP3 OH270252 9.654 2.969 0.065 -0.2681 -0.1435 -0.0090 37893TIP3 H170253 9.634 2.929 0.150 1.8794 0.4071 0.8393 37893TIP3 H270254 9.643 2.898 0.002 2.6213 -2.0017 1.3584 37894TIP3 OH270255 6.692 11.778 3.719 0.2904 0.9213 -0.0127 37894TIP3 H170256 6.693 11.818 3.632 0.8774 -1.4942 -1.2044 37894TIP3 H270257 6.602 11.751 3.733 0.3205 0.7546 -0.1438 37895TIP3 OH270258 7.864 5.893 3.085 -0.1333 -0.6001 -0.0030 37895TIP3 H170259 7.812 5.935 3.154 1.6629 -1.5252 2.0109 37895TIP3 H270260 7.940 5.951 3.074 1.6357 -2.4196 1.7763 37896TIP3 OH270261 0.959 0.347 12.741 -0.2632 -0.1981 0.1335 37896TIP3 H170262 0.986 0.439 12.738 -1.3011 0.1281 0.1859 37896TIP3 H270263 1.024 0.301 12.690 0.3264 0.5601 0.1835 37897TIP3 OH270264 6.017 3.369 11.547 -0.2987 -0.0522 -0.4065 37897TIP3 H170265 6.025 3.278 11.518 -0.5990 0.1221 -1.0769 37897TIP3 H270266 5.924 3.379 11.569 -0.1796 -0.0270 0.1002 37898TIP3 OH270267 7.700 10.384 9.409 0.5656 -0.1617 0.6552 37898TIP3 H170268 7.634 10.387 9.478 1.0740 -1.7699 1.2523 37898TIP3 H270269 7.782 10.409 9.452 0.4049 1.9459 -0.1077 37899TIP3 OH270270 10.281 4.311 12.930 -0.1670 0.7750 0.1227 37899TIP3 H170271 10.206 4.356 12.967 -0.2170 0.3990 0.4769 37899TIP3 H270272 10.313 4.254 13.000 -0.1149 0.2460 -0.3218 37900TIP3 OH270273 7.160 11.498 12.817 0.2228 -0.1810 0.3904 37900TIP3 H170274 7.124 11.441 12.885 -0.6205 -1.1745 -0.8273 37900TIP3 H270275 7.121 11.465 12.736 -0.9940 2.6362 -0.3137 37901TIP3 OH270276 3.794 9.515 11.022 0.3596 -0.1799 0.2619 37901TIP3 H170277 3.735 9.567 11.076 -1.1463 -0.5683 -0.9311 37901TIP3 H270278 3.752 9.430 11.015 1.0987 -0.5004 -0.5631 37902TIP3 OH270279 0.752 9.288 11.456 0.5616 0.0186 0.2880 37902TIP3 H170280 0.818 9.317 11.519 -0.1700 0.4547 0.8634 37902TIP3 H270281 0.681 9.252 11.511 0.0714 0.0798 -0.3018 37903TIP3 OH270282 7.989 6.181 3.682 -0.0501 -0.5353 -0.0002 37903TIP3 H170283 8.081 6.158 3.669 0.1709 0.5073 -0.3807 37903TIP3 H270284 7.954 6.110 3.735 0.8307 -1.2448 -0.3435 37904TIP3 OH270285 1.870 7.416 2.937 -0.4985 0.1705 -0.2135 37904TIP3 H170286 1.845 7.424 3.028 2.0457 2.0369 0.4463 37904TIP3 H270287 1.826 7.489 2.893 -1.6659 -0.6858 -0.5050 37905TIP3 OH270288 6.069 9.995 11.648 0.2281 -0.1287 -0.1058 37905TIP3 H170289 6.113 9.937 11.586 0.1800 -2.1181 1.6204 37905TIP3 H270290 5.980 9.960 11.655 -0.5478 1.6117 -0.7713 37906TIP3 OH270291 4.350 4.300 2.488 -0.3641 0.0210 -0.1809 37906TIP3 H170292 4.269 4.351 2.486 0.1262 0.7892 -1.9813 37906TIP3 H270293 4.324 4.213 2.457 -0.8424 -0.3313 1.1326 37907TIP3 OH270294 2.799 4.471 3.153 -0.6206 0.4150 -0.8215 37907TIP3 H170295 2.754 4.489 3.235 -0.1763 -0.1883 -0.4346 37907TIP3 H270296 2.819 4.557 3.117 -1.1411 0.6837 -0.4768 37908TIP3 OH270297 7.165 2.790 1.050 -0.0873 0.8347 0.3538 37908TIP3 H170298 7.250 2.793 1.008 1.1065 0.6389 2.6074 37908TIP3 H270299 7.157 2.874 1.095 -0.3605 0.2542 1.4336 37909TIP3 OH270300 0.572 3.311 2.796 -0.3025 -0.6530 0.3853 37909TIP3 H170301 0.504 3.376 2.812 -0.2347 -0.7039 0.9184 37909TIP3 H270302 0.549 3.271 2.712 -0.5691 -0.2251 0.2533 37910TIP3 OH270303 1.128 4.522 3.551 0.1325 -0.0707 0.2180 37910TIP3 H170304 1.201 4.463 3.532 -0.2335 -0.7724 0.9072 37910TIP3 H270305 1.116 4.515 3.646 -0.7378 0.1317 0.1288 37911TIP3 OH270306 2.532 2.266 3.213 0.0538 0.8298 -0.1063 37911TIP3 H170307 2.469 2.221 3.269 0.5738 0.4399 0.1659 37911TIP3 H270308 2.607 2.283 3.269 0.7704 0.0329 -0.7926 37912TIP3 OH270309 9.755 11.477 0.150 0.0788 -0.2825 0.1613 37912TIP3 H170310 9.824 11.496 0.086 -0.4935 0.7844 -0.1658 37912TIP3 H270311 9.746 11.559 0.199 0.1113 -0.9060 1.2381 37913TIP3 OH270312 7.855 4.876 9.287 0.2263 0.0128 -0.0800 37913TIP3 H170313 7.822 4.885 9.197 -0.7751 0.9907 0.3646 37913TIP3 H270314 7.888 4.786 9.291 -0.3541 -0.2748 -1.2156 37914TIP3 OH270315 9.999 4.613 8.275 0.6302 -0.2581 0.3159 37914TIP3 H170316 9.961 4.530 8.304 0.2540 -0.0520 0.4277 37914TIP3 H270317 10.090 4.610 8.304 1.1735 -1.4606 -1.3963 37915TIP3 OH270318 6.716 1.170 2.421 0.9829 0.2398 0.1210 37915TIP3 H170319 6.713 1.164 2.517 1.0765 -2.4626 0.0395 37915TIP3 H270320 6.710 1.079 2.392 -2.6134 1.1327 -2.5791 37916TIP3 OH270321 11.799 3.414 3.385 0.1971 -0.2663 0.4062 37916TIP3 H170322 11.787 3.498 3.340 0.0078 -0.0707 0.8094 37916TIP3 H270323 11.714 3.397 3.425 0.2330 -0.6604 0.3142 37917TIP3 OH270324 2.817 10.724 3.244 0.6572 -0.9963 0.1216 37917TIP3 H170325 2.725 10.696 3.242 0.4311 -0.2134 -1.1064 37917TIP3 H270326 2.816 10.808 3.290 0.5273 -0.2502 -1.2026 37918TIP3 OH270327 6.665 7.956 2.406 0.7061 0.0351 -0.1456 37918TIP3 H170328 6.695 7.974 2.495 0.2742 -2.0222 0.4795 37918TIP3 H270329 6.659 7.861 2.402 -1.9286 0.1861 -1.5095 37919TIP3 OH270330 0.042 6.612 12.487 0.3961 0.2268 0.0788 37919TIP3 H170331 0.095 6.545 12.531 1.4173 1.6031 1.0416 37919TIP3 H270332 -0.048 6.580 12.496 0.9232 -1.5139 -0.4151 37920TIP3 OH270333 0.071 4.092 10.686 0.0311 -0.5664 -0.2126 37920TIP3 H170334 0.121 4.162 10.643 -0.7235 -0.9833 -1.8659 37920TIP3 H270335 0.102 4.092 10.776 -1.6065 3.5558 0.5981 37921TIP3 OH270336 7.962 2.385 0.145 0.6650 -0.9253 -0.5733 37921TIP3 H170337 8.034 2.404 0.206 0.0639 2.6967 -0.7485 37921TIP3 H270338 8.004 2.337 0.074 2.5988 -0.2831 0.0566 37922TIP3 OH270339 10.296 5.363 10.099 0.4319 -0.3568 -0.3124 37922TIP3 H170340 10.388 5.347 10.076 0.5723 -0.2524 0.1571 37922TIP3 H270341 10.291 5.340 10.192 0.4334 1.3917 0.1550 37923TIP3 OH270342 8.361 7.106 10.816 0.0864 -0.2389 -0.1551 37923TIP3 H170343 8.408 7.033 10.856 0.0844 0.0791 0.4440 37923TIP3 H270344 8.269 7.081 10.820 0.1569 -0.6715 -0.9356 37924TIP3 OH270345 0.013 2.693 8.319 -0.1686 0.1689 0.0876 37924TIP3 H170346 0.008 2.751 8.243 -1.3728 1.4555 1.0880 37924TIP3 H270347 0.099 2.651 8.312 0.6909 1.9576 -0.7782 37925TIP3 OH270348 5.360 6.894 0.179 -0.3553 -0.1597 -0.5892 37925TIP3 H170349 5.377 6.831 0.109 -2.0262 -1.8999 0.4629 37925TIP3 H270350 5.355 6.978 0.135 2.8549 -0.5302 -1.9319 37926TIP3 OH270351 4.634 5.847 3.897 0.6955 0.3967 0.1004 37926TIP3 H170352 4.694 5.917 3.871 0.7261 1.0181 1.7146 37926TIP3 H270353 4.666 5.769 3.853 1.9586 0.9719 -0.0344 37927TIP3 OH270354 4.260 2.122 12.745 -0.6113 -0.4849 0.0028 37927TIP3 H170355 4.338 2.081 12.781 -0.3576 0.2298 0.2763 37927TIP3 H270356 4.187 2.071 12.781 -0.2955 -0.9309 0.0246 37928TIP3 OH270357 7.442 5.557 3.266 -0.0812 0.1912 0.2399 37928TIP3 H170358 7.372 5.605 3.222 1.6327 1.3712 -1.3938 37928TIP3 H270359 7.472 5.494 3.200 -0.8632 -1.6756 1.6056 37929TIP3 OH270360 9.044 10.015 2.969 0.3928 0.1212 0.3285 37929TIP3 H170361 9.030 10.108 2.956 -0.8183 0.2316 2.0809 37929TIP3 H270362 9.050 9.979 2.881 -0.3803 1.6749 -0.4008 37930TIP3 OH270363 9.896 3.440 3.642 0.4882 -0.1239 0.9127 37930TIP3 H170364 9.983 3.475 3.660 1.2871 -1.9788 0.8735 37930TIP3 H270365 9.912 3.368 3.580 -1.1162 -0.2810 0.6526 37931TIP3 OH270366 7.470 1.509 10.987 -0.2012 0.6901 -0.3754 37931TIP3 H170367 7.505 1.579 11.041 0.3211 -0.3811 0.7230 37931TIP3 H270368 7.399 1.549 10.937 0.7591 2.2331 -0.5513 37932TIP3 OH270369 5.433 6.706 12.221 0.0156 0.0254 -0.2037 37932TIP3 H170370 5.351 6.733 12.263 -0.7397 -0.1931 -1.4477 37932TIP3 H270371 5.499 6.711 12.290 -1.5868 -2.8602 1.7792 37933TIP3 OH270372 2.602 8.446 1.778 -0.4826 0.4479 0.8298 37933TIP3 H170373 2.535 8.508 1.807 -0.6678 0.2802 0.7653 37933TIP3 H270374 2.684 8.492 1.791 -0.6488 0.8983 0.3120 37934TIP3 OH270375 4.261 1.492 8.654 -0.3292 0.1855 -0.2570 37934TIP3 H170376 4.260 1.396 8.655 -0.0169 0.1830 0.9138 37934TIP3 H270377 4.203 1.516 8.581 -0.8940 -0.8812 -0.1698 37935TIP3 OH270378 10.674 3.133 1.024 0.4963 0.3082 -0.3914 37935TIP3 H170379 10.751 3.189 1.010 -0.2278 1.5516 0.3980 37935TIP3 H270380 10.606 3.173 0.970 -0.8466 2.0075 2.3332 37936TIP3 OH270381 8.911 4.249 9.054 0.3152 -0.1621 0.7714 37936TIP3 H170382 8.896 4.158 9.027 -1.4489 0.7104 -1.4685 37936TIP3 H270383 8.823 4.286 9.061 0.9645 1.1477 2.6656 37937TIP3 OH270384 0.997 0.145 12.107 -0.0418 0.2808 -0.5254 37937TIP3 H170385 0.989 0.051 12.126 -2.4535 0.1984 -1.5481 37937TIP3 H270386 0.958 0.188 12.183 -0.8131 0.3483 -0.9511 37938TIP3 OH270387 2.750 1.539 3.492 0.2416 0.6846 0.3186 37938TIP3 H170388 2.845 1.530 3.493 0.5916 3.4323 -0.0962 37938TIP3 H270389 2.725 1.535 3.585 0.6555 -0.4872 0.4033 37939TIP3 OH270390 1.456 5.436 11.643 -0.9506 -0.0005 0.4740 37939TIP3 H170391 1.445 5.529 11.624 -0.3164 -0.2301 -1.1890 37939TIP3 H270392 1.419 5.392 11.567 -1.0087 -1.1109 1.1284 37940TIP3 OH270393 4.134 7.385 12.916 0.0204 0.0200 0.1403 37940TIP3 H170394 4.152 7.364 12.824 -1.0478 0.3349 -0.1559 37940TIP3 H270395 4.115 7.478 12.916 2.5168 0.6156 1.1016 37941TIP3 OH270396 1.060 6.673 12.986 0.1975 -0.6625 -0.0365 37941TIP3 H170397 1.086 6.751 13.035 -0.5879 -0.1486 -0.4230 37941TIP3 H270398 1.129 6.609 13.005 0.6453 -0.0084 0.5966 37942TIP3 OH270399 9.687 11.695 0.347 -0.0463 -0.2609 -0.4708 37942TIP3 H170400 9.604 11.728 0.313 -1.0083 -2.0651 0.0458 37942TIP3 H270401 9.675 11.691 0.442 1.1882 0.8604 -0.2230 37943TIP3 OH270402 0.402 8.305 0.826 0.5067 -0.1089 0.8955 37943TIP3 H170403 0.359 8.355 0.895 1.1255 0.1136 1.1284 37943TIP3 H270404 0.448 8.371 0.774 -3.3569 0.4169 -2.4402 37944TIP3 OH270405 6.648 1.338 8.639 -0.4031 -0.4637 -0.0420 37944TIP3 H170406 6.566 1.360 8.682 -1.0842 -2.3530 -0.3066 37944TIP3 H270407 6.696 1.284 8.703 0.4477 0.2434 -0.0615 37945TIP3 OH270408 1.749 2.402 10.563 -0.0185 -0.2453 -0.3140 37945TIP3 H170409 1.678 2.410 10.500 0.7910 -0.5296 -1.2914 37945TIP3 H270410 1.748 2.485 10.612 -0.2510 0.2498 -1.1418 37946TIP3 OH270411 5.974 10.887 8.279 -0.6036 0.7435 0.1211 37946TIP3 H170412 5.976 10.946 8.203 1.8029 1.6675 0.8271 37946TIP3 H270413 6.060 10.845 8.278 -0.9846 -0.1095 1.6741 37947TIP3 OH270414 8.152 9.662 11.505 -0.1858 0.2572 -0.2141 37947TIP3 H170415 8.059 9.671 11.528 -0.0013 -1.1611 1.2611 37947TIP3 H270416 8.154 9.673 11.410 -1.5334 2.6659 -0.0565 37948TIP3 OH270417 1.202 6.357 9.297 -0.2682 0.3585 0.9800 37948TIP3 H170418 1.215 6.277 9.348 0.2175 0.6583 1.3344 37948TIP3 H270419 1.221 6.331 9.207 -2.3848 -0.4949 0.7316 37949TIP3 OH270420 3.085 11.566 10.046 -0.2810 -0.3400 0.3985 37949TIP3 H170421 3.095 11.526 9.960 -2.2640 -1.9540 0.8446 37949TIP3 H270422 3.159 11.532 10.097 -0.8807 -1.9857 0.2262 37950TIP3 OH270423 7.804 3.566 10.242 -0.1654 -0.3197 0.0975 37950TIP3 H170424 7.837 3.652 10.218 0.4464 -0.3387 0.8204 37950TIP3 H270425 7.883 3.512 10.249 -0.4615 -0.6948 0.5818 37951TIP3 OH270426 10.122 2.208 3.573 0.0258 -0.0466 -0.2209 37951TIP3 H170427 10.202 2.199 3.520 0.7529 1.7414 0.5071 37951TIP3 H270428 10.101 2.118 3.599 1.3097 -0.6445 -1.1364 37952TIP3 OH270429 10.879 4.002 12.483 -0.0693 -0.4051 0.0534 37952TIP3 H170430 10.922 3.948 12.417 3.0462 1.9786 -0.0828 37952TIP3 H270431 10.877 4.090 12.445 1.6826 1.0440 2.9038 37953TIP3 OH270432 3.167 9.152 2.224 0.3970 0.3811 0.1132 37953TIP3 H170433 3.105 9.164 2.296 0.7776 0.7817 0.3763 37953TIP3 H270434 3.145 9.066 2.188 -1.5215 1.2449 -0.9649 37954TIP3 OH270435 4.818 8.978 0.747 -0.3266 0.1686 -0.5070 37954TIP3 H170436 4.876 8.929 0.688 0.3539 0.7154 -0.3065 37954TIP3 H270437 4.732 8.937 0.735 0.7225 -3.2465 1.9578 37955TIP3 OH270438 10.097 2.306 9.756 0.5973 -0.0637 0.3859 37955TIP3 H170439 10.043 2.307 9.836 -1.8104 1.9588 -1.1230 37955TIP3 H270440 10.089 2.216 9.724 0.8598 -0.6661 1.8995 37956TIP3 OH270441 0.655 5.918 11.182 0.3255 -0.2697 -0.2477 37956TIP3 H170442 0.579 5.910 11.124 0.5591 -0.9288 -0.4670 37956TIP3 H270443 0.716 5.974 11.134 0.7343 -1.2372 -0.8693 37957TIP3 OH270444 7.362 3.747 5.146 0.1659 0.0590 -0.0664 37957TIP3 H170445 7.333 3.664 5.108 0.1174 -0.9336 2.0139 37957TIP3 H270446 7.328 3.814 5.086 -2.1431 -1.3017 -0.3980 37958TIP3 OH270447 2.969 11.892 9.224 0.2915 -0.0709 0.4801 37958TIP3 H170448 2.910 11.819 9.205 -0.7617 1.4079 -2.7049 37958TIP3 H270449 3.032 11.891 9.152 2.6733 -0.0718 2.4630 37959TIP3 OH270450 2.538 2.853 11.575 -0.0029 -0.3204 -0.3877 37959TIP3 H170451 2.556 2.839 11.668 -0.1454 -0.0426 -0.3151 37959TIP3 H270452 2.509 2.944 11.570 1.9009 0.3091 -0.9792 37960TIP3 OH270453 2.321 3.687 1.804 -0.5851 -0.2465 0.6401 37960TIP3 H170454 2.371 3.752 1.756 1.5117 -1.8866 0.4682 37960TIP3 H270455 2.284 3.735 1.878 0.4066 1.2420 0.2102 37961TIP3 OH270456 11.825 7.421 10.475 0.0304 -0.2086 -0.3036 37961TIP3 H170457 11.762 7.392 10.541 -0.1999 -1.0119 -0.8645 37961TIP3 H270458 11.902 7.367 10.489 0.4208 0.4256 0.0525 37962TIP3 OH270459 5.988 7.019 12.255 -0.1992 0.0092 0.6675 37962TIP3 H170460 5.975 7.109 12.285 -1.1972 -0.5213 1.8941 37962TIP3 H270461 5.928 7.009 12.182 -0.5318 0.1584 0.9183 37963TIP3 OH270462 5.735 0.597 0.645 -0.4065 0.3484 0.5181 37963TIP3 H170463 5.813 0.636 0.684 -0.1511 -0.9583 1.3846 37963TIP3 H270464 5.669 0.603 0.714 -0.9214 0.9072 -0.0033 37964TIP3 OH270465 6.928 5.602 2.385 -0.2338 -0.2630 0.7997 37964TIP3 H170466 6.878 5.534 2.431 -1.2507 -0.6099 -0.7483 37964TIP3 H270467 6.871 5.678 2.386 -0.8454 -0.6638 -0.9894 37965TIP3 OH270468 6.091 8.826 0.132 -0.4953 -0.3433 -0.5117 37965TIP3 H170469 6.125 8.897 0.188 2.1775 -1.0417 -1.1157 37965TIP3 H270470 6.029 8.780 0.188 -1.6458 1.9178 0.1928 37966TIP3 OH270471 6.766 5.925 10.787 0.3877 0.1135 0.0187 37966TIP3 H170472 6.761 5.989 10.858 1.5142 0.0146 0.1964 37966TIP3 H270473 6.675 5.896 10.775 0.3105 -0.7734 2.2510 37967TIP3 OH270474 1.125 10.577 10.508 -0.3121 -0.2776 -0.1825 37967TIP3 H170475 1.060 10.582 10.438 -1.2900 -0.2955 0.6886 37967TIP3 H270476 1.078 10.608 10.586 0.5087 -0.9822 0.6156 37968TIP3 OH270477 6.466 8.076 2.719 0.1250 0.0030 -0.8844 37968TIP3 H170478 6.552 8.051 2.686 0.8516 0.7774 0.3396 37968TIP3 H270479 6.480 8.160 2.763 -1.0831 -0.2350 0.0333 37969TIP3 OH270480 4.704 3.006 2.795 -0.5611 -0.0257 0.0360 37969TIP3 H170481 4.649 2.984 2.870 -1.8574 -1.4432 -1.2752 37969TIP3 H270482 4.698 2.930 2.737 0.5811 0.9322 -1.4198 37970TIP3 OH270483 10.166 9.043 8.278 0.1652 -0.3792 0.1271 37970TIP3 H170484 10.249 9.062 8.319 0.5587 2.5872 -1.7679 37970TIP3 H270485 10.186 9.037 8.184 -1.5972 -0.5854 -0.2812 37971TIP3 OH270486 10.969 2.689 1.315 0.3170 -1.0611 -0.4252 37971TIP3 H170487 10.933 2.718 1.399 0.4864 -1.5222 -0.1893 37971TIP3 H270488 10.932 2.602 1.302 0.6962 -1.2015 -0.5818 37972TIP3 OH270489 5.678 7.017 0.807 -0.0124 0.5108 -0.4332 37972TIP3 H170490 5.586 6.996 0.791 0.2259 -0.8107 -0.1760 37972TIP3 H270491 5.727 6.961 0.747 0.6616 0.2841 0.3128 37973TIP3 OH270492 3.666 2.912 12.094 0.0719 -0.4197 -0.1647 37973TIP3 H170493 3.582 2.948 12.123 -0.7960 -2.7015 0.3595 37973TIP3 H270494 3.653 2.894 12.001 -0.0926 -0.9378 -0.0436 37974TIP3 OH270495 1.992 0.406 10.962 -0.1482 -0.6120 -0.3761 37974TIP3 H170496 2.070 0.409 10.906 0.1961 -0.2684 0.1073 37974TIP3 H270497 2.018 0.349 11.035 -0.3101 -0.4068 -0.1560 37975TIP3 OH270498 1.321 1.701 8.345 0.5295 -0.7207 -0.1030 37975TIP3 H170499 1.294 1.793 8.338 -0.1582 -0.9225 -0.1806 37975TIP3 H270500 1.417 1.704 8.350 0.4861 0.0334 0.4173 37976TIP3 OH270501 0.722 9.637 12.281 -0.0777 -0.1539 -0.5800 37976TIP3 H170502 0.680 9.565 12.235 -1.6477 0.1498 0.3115 37976TIP3 H270503 0.758 9.597 12.360 -2.4409 0.2440 0.7892 37977TIP3 OH270504 10.290 1.600 10.084 -0.6990 0.7388 -0.2084 37977TIP3 H170505 10.235 1.526 10.111 0.5304 0.0574 0.5610 37977TIP3 H270506 10.340 1.566 10.009 0.4520 0.4727 0.6430 37978TIP3 OH270507 10.373 11.831 8.564 -0.2338 0.0983 -0.4129 37978TIP3 H170508 10.367 11.802 8.655 2.5515 2.1371 0.5682 37978TIP3 H270509 10.416 11.759 8.518 1.4377 0.3246 0.7037 37979TIP3 OH270510 6.237 7.442 4.601 0.1310 0.1257 -0.2587 37979TIP3 H170511 6.261 7.351 4.582 -0.2320 -0.1907 0.7373 37979TIP3 H270512 6.143 7.446 4.582 0.3380 0.5661 -1.2532 37980TIP3 OH270513 6.513 1.491 0.404 0.6002 0.3973 0.0560 37980TIP3 H170514 6.424 1.518 0.385 -0.5944 -2.1689 1.4965 37980TIP3 H270515 6.552 1.565 0.450 -0.0735 2.2973 -2.2316 37981TIP3 OH270516 10.606 11.121 9.220 0.2661 0.0048 -0.2790 37981TIP3 H170517 10.546 11.183 9.179 0.6299 0.4304 -0.1724 37981TIP3 H270518 10.549 11.052 9.255 -0.1785 0.5005 -0.0104 37982TIP3 OH270519 10.430 0.531 2.178 -0.4589 -0.1596 0.3880 37982TIP3 H170520 10.498 0.557 2.239 -2.9458 1.1662 2.8479 37982TIP3 H270521 10.378 0.466 2.226 -1.8068 0.0145 -0.7621 37983TIP3 OH270522 8.594 2.176 8.861 -0.3820 0.0003 -0.0351 37983TIP3 H170523 8.545 2.258 8.861 0.1896 0.3635 -1.4181 37983TIP3 H270524 8.683 2.201 8.835 0.3084 -0.7914 1.4624 37984TIP3 OH270525 2.870 3.634 9.717 0.1359 0.4453 0.5449 37984TIP3 H170526 2.818 3.687 9.777 0.7105 0.5439 0.9700 37984TIP3 H270527 2.954 3.679 9.711 -0.5146 1.5204 -1.8640 37985TIP3 OH270528 7.920 2.101 3.339 -0.1571 -0.5037 0.0803 37985TIP3 H170529 7.855 2.048 3.384 -0.0610 0.1104 0.9611 37985TIP3 H270530 7.894 2.191 3.356 0.9161 -0.2472 0.4666 37986TIP3 OH270531 10.427 10.215 7.938 0.7496 -0.4122 0.0431 37986TIP3 H170532 10.489 10.162 7.890 0.5281 -0.6535 0.0188 37986TIP3 H270533 10.439 10.304 7.904 1.7021 -0.2857 0.6734 37987TIP3 OH270534 7.574 7.083 0.255 -0.3180 -0.9172 0.1291 37987TIP3 H170535 7.578 7.160 0.312 -1.0314 0.2824 -1.3710 37987TIP3 H270536 7.622 7.016 0.303 0.4785 0.5006 1.4250 37988TIP3 OH270537 7.668 5.019 11.452 0.1325 0.6643 0.1656 37988TIP3 H170538 7.638 5.052 11.368 1.9463 2.0180 -0.0156 37988TIP3 H270539 7.752 5.063 11.467 0.1459 0.0250 2.4108 37989TIP3 OH270540 9.207 11.761 9.791 -0.0729 0.0454 -0.5343 37989TIP3 H170541 9.218 11.667 9.806 -3.2663 -0.0354 2.5370 37989TIP3 H270542 9.209 11.800 9.878 0.8246 2.8312 -1.7021 37990TIP3 OH270543 0.457 1.337 0.428 0.4883 0.2534 0.5201 37990TIP3 H170544 0.515 1.398 0.382 1.6515 -0.1980 1.3514 37990TIP3 H270545 0.467 1.254 0.380 0.9521 0.0358 0.9862 37991TIP3 OH270546 2.023 9.260 2.354 0.1897 -0.3379 -0.1881 37991TIP3 H170547 1.974 9.334 2.318 1.7752 0.7384 -0.1920 37991TIP3 H270548 2.040 9.204 2.278 0.3492 0.0812 -0.4636 37992TIP3 OH270549 4.023 9.967 8.657 0.1251 0.7696 -0.3245 37992TIP3 H170550 4.112 9.986 8.627 0.5506 0.3348 0.6309 37992TIP3 H270551 3.990 9.903 8.595 1.3451 -0.8636 0.6279 37993TIP3 OH270552 0.327 0.217 11.038 -0.0179 0.2979 0.5169 37993TIP3 H170553 0.379 0.288 11.002 -1.4781 1.0512 -0.1769 37993TIP3 H270554 0.244 0.257 11.062 -0.9625 -1.1978 -0.1003 37994TIP3 OH270555 3.560 9.181 3.070 0.4547 -0.2503 -0.1210 37994TIP3 H170556 3.594 9.092 3.085 -1.6631 -0.6445 3.5033 37994TIP3 H270557 3.470 9.167 3.040 -0.1953 0.6121 1.3397 37995TIP3 OH270558 9.343 4.845 8.529 -0.3304 -0.6377 1.0172 37995TIP3 H170559 9.282 4.853 8.456 -0.1810 -1.2686 0.8172 37995TIP3 H270560 9.327 4.758 8.565 -1.7724 0.3378 2.9940 37996TIP3 OH270561 8.074 10.050 0.144 0.1806 0.0658 0.6072 37996TIP3 H170562 8.099 9.976 0.089 -3.0013 -1.1460 0.5730 37996TIP3 H270563 8.131 10.121 0.117 1.5066 -1.6269 -1.3097 37997TIP3 OH270564 6.734 3.523 9.498 -0.3207 -0.0893 0.1036 37997TIP3 H170565 6.688 3.440 9.490 1.1785 -0.9072 -0.5849 37997TIP3 H270566 6.744 3.536 9.592 -0.4678 -0.7634 0.2156 37998TIP3 OH270567 8.208 1.128 10.163 -0.2854 0.4532 0.0347 37998TIP3 H170568 8.177 1.216 10.185 0.2241 0.3127 1.3724 37998TIP3 H270569 8.241 1.137 10.073 1.7916 2.2065 0.8600 37999TIP3 OH270570 5.166 1.921 2.321 -0.2063 -0.2053 -0.6264 37999TIP3 H170571 5.086 1.884 2.359 0.2965 -1.3187 -0.6167 37999TIP3 H270572 5.229 1.850 2.324 0.7661 0.6285 -0.7323 38000TIP3 OH270573 5.341 7.303 1.602 0.0785 -0.8299 0.0287 38000TIP3 H170574 5.395 7.351 1.664 -0.0580 0.4784 -0.8233 38000TIP3 H270575 5.403 7.250 1.552 0.3149 -0.9980 0.4950 38001TIP3 OH270576 9.031 9.510 2.274 -0.1493 -0.0433 0.6651 38001TIP3 H170577 8.949 9.554 2.252 0.1300 0.8113 1.3049 38001TIP3 H270578 9.003 9.435 2.328 -0.4672 0.7868 1.6999 38002TIP3 OH270579 7.420 2.823 12.290 -0.1124 -0.0307 -0.1421 38002TIP3 H170580 7.474 2.839 12.368 0.3443 -0.7660 -0.2974 38002TIP3 H270581 7.483 2.809 12.220 -0.4968 -0.8272 -0.3394 38003TIP3 OH270582 7.352 5.791 2.281 -0.1484 -0.3416 0.5248 38003TIP3 H170583 7.291 5.719 2.294 0.1544 -0.9622 -1.2310 38003TIP3 H270584 7.435 5.749 2.259 0.2876 0.5363 0.4390 38004TIP3 OH270585 4.396 4.023 3.410 0.0379 0.2719 -0.3790 38004TIP3 H170586 4.472 4.070 3.377 -0.3916 1.0376 -0.3195 38004TIP3 H270587 4.395 3.941 3.362 0.0167 0.9260 -1.5343 38005TIP3 OH270588 8.435 7.389 0.448 -0.2944 0.4099 -0.0053 38005TIP3 H170589 8.373 7.342 0.393 -0.2039 0.3386 -0.0467 38005TIP3 H270590 8.509 7.329 0.457 0.6300 1.2474 -1.5682 38006TIP3 OH270591 0.707 8.708 9.087 0.0693 -0.0185 0.0042 38006TIP3 H170592 0.662 8.652 9.024 -3.6407 -0.6827 2.8736 38006TIP3 H270593 0.691 8.797 9.055 1.6983 -0.3681 -1.9582 38007TIP3 OH270594 7.785 2.892 4.178 0.0695 -0.7888 -0.0541 38007TIP3 H170595 7.843 2.967 4.190 -1.5322 0.6899 -1.0016 38007TIP3 H270596 7.841 2.816 4.189 1.3501 0.4585 3.1739 38008TIP3 OH270597 0.952 7.062 4.132 0.0819 0.1976 0.0194 38008TIP3 H170598 0.909 7.072 4.047 1.2351 0.2510 -0.5754 38008TIP3 H270599 0.883 7.082 4.195 -0.1954 2.5671 -0.9320 38009TIP3 OH270600 9.828 4.832 7.935 0.3528 0.3344 -0.3021 38009TIP3 H170601 9.905 4.879 7.970 -0.4263 1.1536 0.3594 38009TIP3 H270602 9.826 4.750 7.984 0.1899 0.7848 0.4666 38010TIP3 OH270603 9.912 4.207 9.257 -0.2497 0.1132 -0.2867 38010TIP3 H170604 9.895 4.162 9.340 -1.8901 -1.2635 -1.3130 38010TIP3 H270605 9.825 4.221 9.219 0.5032 -0.1571 -2.2148 38011TIP3 OH270606 2.003 4.548 8.986 -0.0704 0.1665 0.6050 38011TIP3 H170607 1.996 4.453 8.982 1.6323 -0.0322 1.1721 38011TIP3 H270608 2.087 4.563 9.030 0.4408 1.9335 -0.8680 38012TIP3 OH270609 11.418 10.220 4.754 0.5343 -0.5528 0.1768 38012TIP3 H170610 11.436 10.266 4.836 0.8414 1.2258 -0.8415 38012TIP3 H270611 11.328 10.247 4.732 0.4181 -1.1066 -0.0309 38013TIP3 OH270612 11.038 7.325 1.095 0.2095 0.1621 -0.1818 38013TIP3 H170613 10.994 7.392 1.044 -1.1579 -0.3799 0.2574 38013TIP3 H270614 11.052 7.253 1.033 -0.0265 0.1205 -0.1879 38014TIP3 OH270615 6.871 3.285 10.276 0.2920 -0.1937 0.0668 38014TIP3 H170616 6.778 3.305 10.273 0.5961 2.1775 2.4660 38014TIP3 H270617 6.876 3.198 10.315 -0.9198 0.1365 1.0331 38015TIP3 OH270618 8.626 1.557 2.356 0.1035 0.0841 0.3578 38015TIP3 H170619 8.649 1.480 2.304 -0.2544 0.7224 -0.7815 38015TIP3 H270620 8.571 1.522 2.426 -0.6055 -0.6339 -0.5218 38016TIP3 OH270621 2.441 6.851 1.525 0.1272 0.2278 -0.2404 38016TIP3 H170622 2.458 6.776 1.582 -0.6975 1.3393 1.5641 38016TIP3 H270623 2.522 6.903 1.529 -0.0887 0.5325 0.3186 38017TIP3 OH270624 10.400 9.030 8.459 -0.6132 0.1361 -0.0960 38017TIP3 H170625 10.487 9.062 8.436 -0.2448 1.2371 2.5298 38017TIP3 H270626 10.401 8.938 8.433 1.1568 0.2541 -0.5566 38018TIP3 OH270627 5.822 7.007 2.169 -0.1554 0.1696 0.1488 38018TIP3 H170628 5.915 6.992 2.186 -0.0208 0.2754 -0.4622 38018TIP3 H270629 5.779 6.993 2.253 0.1664 -1.8594 0.0227 38019TIP3 OH270630 9.521 6.456 3.510 0.2080 -0.0233 0.7231 38019TIP3 H170631 9.523 6.542 3.469 1.8130 0.4793 1.7472 38019TIP3 H270632 9.451 6.462 3.576 -0.4411 0.1040 0.0363 38020TIP3 OH270633 10.129 10.784 2.696 -0.8171 -1.0417 0.1031 38020TIP3 H170634 10.127 10.745 2.783 -0.8204 0.5244 0.8251 38020TIP3 H270635 10.142 10.709 2.637 1.7737 -1.8877 1.5940 38021TIP3 OH270636 9.972 9.777 8.415 0.0463 0.0910 -0.0395 38021TIP3 H170637 10.045 9.822 8.457 -1.1516 0.6832 1.5133 38021TIP3 H270638 9.926 9.846 8.367 -0.9748 0.2661 1.1627 38022TIP3 OH270639 4.928 3.379 8.111 -0.0862 -0.3272 -0.5617 38022TIP3 H170640 4.933 3.450 8.175 -1.8207 -1.2724 0.6926 38022TIP3 H270641 4.984 3.311 8.148 0.3171 -0.2198 -0.9675 38023TIP3 OH270642 10.445 4.738 1.998 -0.4345 0.3754 -0.1138 38023TIP3 H170643 10.359 4.756 1.960 -1.9319 -2.0360 1.8057 38023TIP3 H270644 10.474 4.657 1.954 1.0043 1.2646 -0.8785 38024TIP3 OH270645 7.855 11.886 1.487 0.2975 -0.1084 0.1427 38024TIP3 H170646 7.950 11.899 1.482 0.2336 0.0454 -0.6923 38024TIP3 H270647 7.844 11.791 1.478 0.3273 -0.0527 -0.5227 38025TIP3 OH270648 7.824 0.554 10.890 0.7890 0.0141 0.0943 38025TIP3 H170649 7.866 0.562 10.804 -1.3530 -0.0804 -1.0366 38025TIP3 H270650 7.738 0.594 10.878 -0.2473 -1.5835 1.6972 38026TIP3 OH270651 6.764 8.064 11.940 0.0737 -0.0336 -0.7711 38026TIP3 H170652 6.842 8.046 11.887 0.7335 1.2384 -0.2860 38026TIP3 H270653 6.753 7.985 11.993 1.3785 -0.0347 -0.4553 38027TIP3 OH270654 9.976 7.441 0.450 0.1665 -0.1981 0.4197 38027TIP3 H170655 9.948 7.351 0.467 0.7174 -0.6507 -0.8744 38027TIP3 H270656 9.898 7.484 0.417 0.1308 -0.4901 0.1083 38028TIP3 OH270657 7.001 0.814 4.122 0.0654 0.3677 -0.2913 38028TIP3 H170658 7.065 0.815 4.051 -1.2239 0.9101 -1.4879 38028TIP3 H270659 7.040 0.868 4.191 1.5118 -0.4873 -0.4085 38029TIP3 OH270660 0.366 0.598 11.062 -0.4617 -1.2257 0.0394 38029TIP3 H170661 0.389 0.566 11.149 -1.3365 -1.5553 0.1654 38029TIP3 H270662 0.385 0.692 11.064 0.0533 -1.3356 0.3957 38030TIP3 OH270663 3.751 1.177 0.022 -0.1609 -0.0517 0.8321 38030TIP3 H170664 3.795 1.255 0.054 -0.2891 0.2604 0.2633 38030TIP3 H270665 3.713 1.204 -0.062 0.5743 -0.9695 0.1790 38031TIP3 OH270666 3.196 4.604 12.444 -0.2396 0.2592 0.3319 38031TIP3 H170667 3.194 4.699 12.434 2.5306 0.2152 -2.3140 38031TIP3 H270668 3.284 4.585 12.476 -1.4009 -1.4140 2.8873 38032TIP3 OH270669 1.427 4.369 8.908 -0.0032 0.2531 0.3486 38032TIP3 H170670 1.401 4.426 8.981 -2.1456 -1.9368 1.4350 38032TIP3 H270671 1.412 4.422 8.830 0.4906 2.0089 1.4022 38033TIP3 OH270672 7.149 9.095 4.808 0.0032 -0.1596 0.1135 38033TIP3 H170673 7.180 9.152 4.738 -0.5681 -0.2539 -0.2178 38033TIP3 H270674 7.215 9.104 4.877 0.7486 -0.3315 -0.5686 38034TIP3 OH270675 0.436 4.954 9.544 0.5430 -0.4624 -0.4627 38034TIP3 H170676 0.428 5.022 9.610 -1.4750 -0.2150 -0.8842 38034TIP3 H270677 0.391 4.990 9.467 0.8157 -1.6489 -1.2081 38035TIP3 OH270678 3.047 7.721 2.952 0.2849 -0.4080 0.5636 38035TIP3 H170679 3.026 7.720 2.859 -2.1057 0.0518 1.0259 38035TIP3 H270680 3.040 7.630 2.980 -0.8323 -0.3201 0.6175 38036TIP3 OH270681 1.194 6.293 11.512 0.2744 0.1618 0.3980 38036TIP3 H170682 1.173 6.345 11.434 -2.3548 -0.8591 0.3120 38036TIP3 H270683 1.224 6.209 11.478 0.5405 0.2070 0.5158 38037TIP3 OH270684 3.205 11.634 9.557 0.0812 -0.1253 -0.1872 38037TIP3 H170685 3.224 11.725 9.534 -1.4406 0.1698 -0.4398 38037TIP3 H270686 3.290 11.592 9.561 0.8776 1.4600 0.5835 38038TIP3 OH270687 9.317 2.661 10.536 -1.0110 -0.2017 0.2242 38038TIP3 H170688 9.297 2.713 10.458 2.7429 0.8488 -0.2288 38038TIP3 H270689 9.322 2.571 10.504 -2.5929 -0.2330 -0.0221 38039TIP3 OH270690 7.343 4.594 2.703 -0.2476 -0.2988 -0.0570 38039TIP3 H170691 7.256 4.634 2.705 -0.4878 -0.8447 0.7066 38039TIP3 H270692 7.371 4.601 2.611 0.1067 2.4112 0.1673 38040TIP3 OH270693 2.686 8.921 12.454 -0.3790 0.3067 -0.0909 38040TIP3 H170694 2.737 8.878 12.522 1.2252 1.6793 -0.3697 38040TIP3 H270695 2.708 8.874 12.374 0.4068 0.8448 -0.1973 38041TIP3 OH270696 2.597 8.860 9.115 0.1562 -0.3348 -0.5786 38041TIP3 H170697 2.670 8.875 9.175 -1.0318 0.4154 0.7298 38041TIP3 H270698 2.536 8.806 9.165 -0.8868 0.3550 -1.0857 38042TIP3 OH270699 3.866 6.323 9.293 0.0783 0.1559 0.4174 38042TIP3 H170700 3.835 6.379 9.364 -0.8971 0.4115 -0.2047 38042TIP3 H270701 3.961 6.337 9.292 0.0531 0.4748 1.3839 38043TIP3 OH270702 -0.007 2.793 3.515 -0.2034 0.5001 0.4375 38043TIP3 H170703 0.001 2.798 3.610 -1.8063 0.0322 0.6126 38043TIP3 H270704 0.048 2.719 3.490 1.4647 1.5517 0.7948 38044TIP3 OH270705 0.051 5.834 0.389 -0.4019 -0.1518 0.4977 38044TIP3 H170706 0.118 5.768 0.371 0.4575 0.5229 1.1477 38044TIP3 H270707 0.049 5.840 0.484 -1.9284 -0.6864 0.5215 38045TIP3 OH270708 4.014 7.014 8.224 -0.3812 0.1086 -0.1510 38045TIP3 H170709 4.084 6.989 8.164 -0.1624 1.3867 -0.4531 38045TIP3 H270710 3.995 6.934 8.274 -0.9846 -1.1846 -2.3248 38046TIP3 OH270711 1.724 3.915 11.047 -0.3871 -0.0513 -0.1569 38046TIP3 H170712 1.712 3.866 10.966 0.2012 2.1831 -1.6877 38046TIP3 H270713 1.635 3.938 11.075 -0.5510 -0.0901 -0.6474 38047TIP3 OH270714 7.018 5.347 10.514 0.1219 0.0357 -0.4433 38047TIP3 H170715 7.035 5.294 10.436 0.2920 1.7359 -1.6363 38047TIP3 H270716 6.943 5.305 10.557 -1.5066 0.3037 -2.8162 38048TIP3 OH270717 0.084 8.213 12.050 -0.5910 -0.4587 -0.3825 38048TIP3 H170718 0.098 8.308 12.056 -0.1651 -0.4444 -1.3401 38048TIP3 H270719 0.017 8.195 12.115 0.0475 0.3391 0.5341 38049TIP3 OH270720 6.873 1.798 3.692 -0.3770 -0.2176 0.5064 38049TIP3 H170721 6.904 1.858 3.624 -0.0083 -2.9134 -1.8860 38049TIP3 H270722 6.933 1.813 3.765 1.0773 0.7972 -0.8118 38050TIP3 OH270723 9.604 6.380 0.176 -0.0973 -0.5073 0.2945 38050TIP3 H170724 9.517 6.419 0.180 -0.1870 -0.6706 -0.0648 38050TIP3 H270725 9.593 6.293 0.216 -0.0603 -0.4597 0.4093 38051TIP3 OH270726 5.557 2.382 12.840 -0.1433 0.4079 0.5417 38051TIP3 H170727 5.502 2.440 12.787 -0.7010 1.6741 2.4224 38051TIP3 H270728 5.497 2.344 12.904 0.8928 0.6823 1.7149 38052TIP3 OH270729 9.778 6.473 9.031 0.4093 0.6469 0.3861 38052TIP3 H170730 9.818 6.419 8.962 0.3487 0.1116 0.7656 38052TIP3 H270731 9.690 6.492 8.997 0.6747 1.1124 -0.0652 38053TIP3 OH270732 9.950 11.866 0.101 0.1072 0.2950 -0.3409 38053TIP3 H170733 9.956 11.881 0.195 0.5478 -1.7198 0.0112 38053TIP3 H270734 10.011 11.794 0.085 -1.9745 -1.2816 -1.6618 38054TIP3 OH270735 10.570 3.451 10.356 -0.4409 0.2403 -0.2515 38054TIP3 H170736 10.578 3.545 10.340 1.1399 0.6039 2.2720 38054TIP3 H270737 10.479 3.439 10.383 -0.3629 1.2282 0.4737 38055TIP3 OH270738 4.475 2.945 1.619 -0.1991 0.8756 0.8395 38055TIP3 H170739 4.470 2.862 1.572 2.5671 0.4529 1.1587 38055TIP3 H270740 4.384 2.973 1.628 -1.0382 -0.6826 -1.8014 38056TIP3 OH270741 0.911 4.543 12.432 -0.3843 0.2504 -0.2643 38056TIP3 H170742 0.992 4.500 12.404 -0.4874 0.7724 -1.4448 38056TIP3 H270743 0.940 4.610 12.493 0.0289 0.1363 -0.3254 38057TIP3 OH270744 3.200 3.545 12.208 -0.2760 -0.2998 0.2373 38057TIP3 H170745 3.259 3.470 12.213 -3.5172 -3.2670 -1.5195 38057TIP3 H270746 3.126 3.522 12.264 -1.0381 2.0225 0.3208 38058TIP3 OH270747 10.638 0.566 11.490 -0.8615 0.2910 -0.5989 38058TIP3 H170748 10.601 0.596 11.407 1.7919 1.4308 -1.4623 38058TIP3 H270749 10.590 0.614 11.557 -1.7862 0.7500 -1.5744 38059TIP3 OH270750 0.651 9.626 4.545 -0.1007 -0.1159 -0.3151 38059TIP3 H170751 0.580 9.580 4.591 -0.7158 0.9403 -0.1571 38059TIP3 H270752 0.617 9.640 4.457 -0.9165 2.0423 0.2733 38060TIP3 OH270753 1.200 7.074 1.271 -0.3267 0.4696 -0.0954 38060TIP3 H170754 1.205 7.003 1.335 0.4804 -0.8949 -1.6064 38060TIP3 H270755 1.123 7.054 1.218 -0.1489 0.7672 -0.4708 38061TIP3 OH270756 2.142 0.605 0.084 0.5981 0.2430 0.2473 38061TIP3 H170757 2.205 0.674 0.105 1.5511 0.8383 -3.7419 38061TIP3 H270758 2.195 0.527 0.069 -0.0710 -0.2915 0.5540 38062TIP3 OH270759 11.216 1.822 0.069 -0.1272 0.1271 -0.1048 38062TIP3 H170760 11.181 1.751 0.015 1.9332 -0.5491 -0.6715 38062TIP3 H270761 11.173 1.901 0.036 -0.3039 -0.5083 -1.4643 38063TIP3 OH270762 3.576 9.630 3.104 0.2101 -0.2788 0.7583 38063TIP3 H170763 3.552 9.564 3.039 -0.9243 0.4490 0.4241 38063TIP3 H270764 3.631 9.582 3.167 1.2372 -1.0189 -0.6389 38064TIP3 OH270765 10.784 8.429 9.937 -0.3099 -0.6970 -0.3954 38064TIP3 H170766 10.740 8.394 10.015 -1.6644 0.8370 -0.4088 38064TIP3 H270767 10.847 8.493 9.972 -0.8581 -0.0714 -0.5224 38065TIP3 OH270768 5.097 7.458 1.860 -0.5209 -0.2174 -0.2686 38065TIP3 H170769 5.144 7.493 1.935 0.1298 -0.8691 -0.3656 38065TIP3 H270770 5.051 7.534 1.823 0.7319 0.5182 -0.3757 38066TIP3 OH270771 11.634 8.276 2.014 -0.7640 -0.0696 -0.4673 38066TIP3 H170772 11.594 8.206 2.066 -0.2663 -0.4759 -0.6298 38066TIP3 H270773 11.607 8.356 2.059 0.3467 -0.4365 0.9412 38067TIP3 OH270774 2.997 2.613 2.342 -0.1694 0.3789 0.0872 38067TIP3 H170775 2.937 2.590 2.413 -0.1709 -1.4202 -0.4499 38067TIP3 H270776 2.956 2.577 2.263 0.2294 1.6409 -0.7113 38068TIP3 OH270777 7.274 11.622 0.830 0.1331 -0.1142 -0.0162 38068TIP3 H170778 7.190 11.663 0.852 0.3005 -0.0320 0.4696 38068TIP3 H270779 7.327 11.693 0.794 0.4689 0.1394 0.9464 38069TIP3 OH270780 9.666 0.435 5.176 -0.3113 -0.1791 -0.1005 38069TIP3 H170781 9.709 0.430 5.261 -0.7130 0.7108 0.1647 38069TIP3 H270782 9.604 0.508 5.184 -0.6530 -0.3493 -1.0195 38070TIP3 OH270783 9.930 2.042 1.331 0.0743 0.1067 0.4563 38070TIP3 H170784 9.888 1.956 1.335 0.7257 -0.2112 0.6789 38070TIP3 H270785 9.869 2.101 1.374 -0.0759 -0.3751 0.9088 38071TIP3 OH270786 3.426 2.912 9.594 0.3099 -0.2762 -0.1156 38071TIP3 H170787 3.504 2.928 9.540 0.9059 -1.9738 0.1990 38071TIP3 H270788 3.355 2.956 9.546 0.7773 -1.8409 -2.4257 38072TIP3 OH270789 6.684 0.946 3.450 -0.1980 -0.1173 0.7338 38072TIP3 H170790 6.666 0.905 3.534 0.3675 1.3204 1.5859 38072TIP3 H270791 6.779 0.957 3.448 -0.3820 1.9141 0.9429 38073TIP3 OH270792 8.620 2.669 0.217 -0.0921 0.1722 -0.0735 38073TIP3 H170793 8.645 2.686 0.308 -0.1888 -0.1899 0.0196 38073TIP3 H270794 8.701 2.640 0.174 -0.0703 0.2407 -0.0801 38074TIP3 OH270795 2.079 8.677 12.448 0.0022 -1.1765 0.4119 38074TIP3 H170796 2.028 8.597 12.438 -0.5428 -1.4346 3.9214 38074TIP3 H270797 2.170 8.648 12.444 -0.1913 -1.9457 1.3274 38075TIP3 OH270798 1.573 0.741 11.409 0.1701 -0.2655 0.2357 38075TIP3 H170799 1.593 0.834 11.419 -1.8425 0.2593 -0.0930 38075TIP3 H270800 1.632 0.697 11.470 -0.8118 1.4838 2.6059 38076TIP3 OH270801 4.864 11.356 12.208 0.5045 -0.1701 0.5486 38076TIP3 H170802 4.848 11.275 12.159 1.0413 0.9826 -1.6194 38076TIP3 H270803 4.956 11.376 12.191 0.0904 1.4772 0.1271 38077TIP3 OH270804 0.723 1.340 12.800 -0.1834 -0.4690 0.4926 38077TIP3 H170805 0.654 1.280 12.830 -0.4515 -0.0757 0.6718 38077TIP3 H270806 0.677 1.402 12.743 0.1328 -0.5685 0.1263 38078TIP3 OH270807 1.339 4.226 8.520 0.2537 0.3098 0.4997 38078TIP3 H170808 1.416 4.171 8.532 0.7596 0.6854 -0.8395 38078TIP3 H270809 1.374 4.313 8.502 -0.5074 0.6784 0.7546 38079TIP3 OH270810 0.669 1.696 2.385 0.7610 -0.5424 0.0950 38079TIP3 H170811 0.648 1.710 2.293 0.6216 -0.2476 0.1703 38079TIP3 H270812 0.645 1.605 2.401 -0.8219 -0.1315 0.2660 38080TIP3 OH270813 0.717 2.279 9.402 -0.2637 0.2496 -0.4504 38080TIP3 H170814 0.706 2.303 9.310 0.8532 -0.5186 -0.8027 38080TIP3 H270815 0.706 2.184 9.403 -0.5482 0.2837 0.2679 38081TIP3 OH270816 10.528 4.801 4.087 0.5540 0.1096 0.4954 38081TIP3 H170817 10.543 4.734 4.154 -0.4649 0.0544 0.6750 38081TIP3 H270818 10.436 4.823 4.095 0.1855 -0.5152 -1.4855 38082TIP3 OH270819 10.050 0.441 12.892 0.1540 0.1801 -0.4417 38082TIP3 H170820 10.124 0.479 12.846 -0.6526 0.6736 -1.3608 38082TIP3 H270821 10.052 0.348 12.870 0.6629 0.1393 -0.2248 38083TIP3 OH270822 0.367 9.839 9.367 -0.4266 0.1804 -0.3065 38083TIP3 H170823 0.309 9.904 9.329 -0.6636 0.2424 0.1494 38083TIP3 H270824 0.440 9.889 9.404 -0.5533 0.1776 -0.0528 38084TIP3 OH270825 0.014 1.583 1.164 0.4653 0.0263 -0.0382 38084TIP3 H170826 0.027 1.514 1.099 0.6838 -1.4027 1.4572 38084TIP3 H270827 0.042 1.663 1.120 -0.3217 -0.7218 -2.0263 38085TIP3 OH270828 5.199 5.281 9.985 -0.0173 -0.3559 -0.5075 38085TIP3 H170829 5.111 5.267 9.949 -0.2196 -0.1200 -0.1090 38085TIP3 H270830 5.217 5.373 9.970 -0.1998 -0.1967 0.1959 38086TIP3 OH270831 4.650 4.794 9.394 -0.3838 0.3893 0.2238 38086TIP3 H170832 4.678 4.833 9.477 -0.2769 -0.5328 0.6326 38086TIP3 H270833 4.555 4.789 9.401 -0.4025 0.6206 0.1484 38087TIP3 OH270834 7.210 11.141 3.192 -0.1847 -0.1704 -0.1417 38087TIP3 H170835 7.152 11.160 3.119 1.2408 0.3480 -1.1731 38087TIP3 H270836 7.288 11.195 3.177 0.2022 -0.1214 1.7000 38088TIP3 OH270837 4.488 9.016 10.680 0.3150 -0.6159 0.1325 38088TIP3 H170838 4.397 9.036 10.700 0.0182 -2.4750 0.7767 38088TIP3 H270839 4.533 9.101 10.686 -1.2653 0.2418 0.2809 38089TIP3 OH270840 6.870 0.351 12.641 -0.0747 0.0982 0.5572 38089TIP3 H170841 6.888 0.296 12.717 -1.7394 0.5276 1.3080 38089TIP3 H270842 6.867 0.290 12.568 -0.1544 -0.5643 1.1038 38090TIP3 OH270843 7.098 4.245 12.591 0.3802 -0.1552 0.1312 38090TIP3 H170844 7.043 4.278 12.520 1.0084 1.3445 0.2999 38090TIP3 H270845 7.071 4.296 12.667 0.1401 -1.3228 0.8597 38091TIP3 OH270846 2.459 5.553 0.420 0.4803 0.3337 -0.4712 38091TIP3 H170847 2.550 5.537 0.397 1.0411 1.3692 0.8589 38091TIP3 H270848 2.461 5.636 0.469 -1.0693 0.0124 0.2003 38092TIP3 OH270849 4.108 5.626 12.627 0.4275 0.2425 0.6780 38092TIP3 H170850 4.035 5.613 12.687 -0.9728 0.8328 -0.8416 38092TIP3 H270851 4.155 5.542 12.628 -1.0706 -0.6217 0.6611 38093TIP3 OH270852 5.408 3.051 9.894 -0.4878 0.1971 -0.3272 38093TIP3 H170853 5.359 3.006 9.963 -0.1618 1.2159 0.5858 38093TIP3 H270854 5.463 2.982 9.855 -1.1901 -0.5347 -0.0561 38094TIP3 OH270855 2.037 2.471 4.386 -0.3870 -0.0776 0.4483 38094TIP3 H170856 2.124 2.507 4.398 -0.8057 0.7657 1.0287 38094TIP3 H270857 2.000 2.521 4.313 -0.5442 -0.1392 0.4857 38095TIP3 OH270858 5.121 2.119 1.637 -0.5337 0.1435 -0.6848 38095TIP3 H170859 5.175 2.058 1.686 -1.1550 0.0846 -0.0450 38095TIP3 H270860 5.176 2.147 1.564 0.2129 -0.2004 -0.2696 38096TIP3 OH270861 11.233 9.715 11.877 -0.3948 0.4424 -0.3139 38096TIP3 H170862 11.301 9.756 11.930 0.6641 -2.5242 0.8337 38096TIP3 H270863 11.282 9.661 11.814 -1.6947 0.7244 -1.6090 38097TIP3 OH270864 11.357 7.848 4.331 -0.0325 0.0319 -0.2607 38097TIP3 H170865 11.384 7.805 4.412 0.0742 0.8180 0.1230 38097TIP3 H270866 11.436 7.892 4.300 -0.1871 0.0961 -0.5690 38098TIP3 OH270867 3.550 4.738 0.840 0.0795 0.4699 -0.1149 38098TIP3 H170868 3.471 4.694 0.871 1.6570 -1.0630 2.0687 38098TIP3 H270869 3.560 4.709 0.750 -1.8813 0.8510 -0.5136 38099TIP3 OH270870 11.109 2.074 3.502 -0.0112 -0.3702 -0.2150 38099TIP3 H170871 11.170 2.009 3.536 1.6659 0.9695 -0.5535 38099TIP3 H270872 11.159 2.121 3.436 -1.2799 1.0652 -0.1933 38100TIP3 OH270873 3.285 8.583 8.182 0.2951 -0.2155 -0.4784 38100TIP3 H170874 3.256 8.622 8.100 0.8254 0.6795 -0.2673 38100TIP3 H270875 3.266 8.650 8.248 -0.3259 -1.0081 0.1663 38101TIP3 OH270876 0.947 3.832 2.371 0.4155 0.8150 0.8053 38101TIP3 H170877 0.853 3.821 2.357 0.2726 1.4758 1.2116 38101TIP3 H270878 0.971 3.760 2.431 0.4099 -0.0619 -0.2181 38102TIP3 OH270879 7.245 11.830 0.403 1.0680 0.2322 0.7551 38102TIP3 H170880 7.297 11.900 0.363 1.0109 -0.4272 -0.5321 38102TIP3 H270881 7.295 11.750 0.385 0.5011 -0.2020 1.0831 38103TIP3 OH270882 6.094 6.986 2.596 -0.1487 0.0335 -0.0468 38103TIP3 H170883 6.149 6.908 2.605 0.3262 0.3442 -0.1945 38103TIP3 H270884 6.130 7.031 2.519 -1.0324 -0.0961 -0.5568 38104TIP3 OH270885 10.809 4.630 1.260 0.1495 -0.6643 -0.1185 38104TIP3 H170886 10.808 4.589 1.347 0.7257 1.2234 0.8280 38104TIP3 H270887 10.717 4.649 1.242 -0.0354 -1.5635 -0.1964 38105TIP3 OH270888 5.532 6.893 10.507 -0.3055 -0.5999 0.2874 38105TIP3 H170889 5.463 6.835 10.475 -0.3375 -0.2621 -0.2626 38105TIP3 H270890 5.613 6.853 10.474 -0.3557 -0.1082 -0.4639 38106TIP3 OH270891 1.548 7.528 1.993 -0.0038 0.3707 0.2209 38106TIP3 H170892 1.580 7.512 1.904 0.5129 0.3276 0.4097 38106TIP3 H270893 1.574 7.618 2.012 -1.1019 0.7621 -0.0805 38107TIP3 OH270894 2.683 9.520 8.366 -0.4048 0.3726 0.4103 38107TIP3 H170895 2.616 9.453 8.376 0.5777 -0.8209 -0.5616 38107TIP3 H270896 2.734 9.491 8.290 0.1665 2.1370 0.0774 38108TIP3 OH270897 4.648 0.718 4.060 -0.6559 0.5493 -0.0826 38108TIP3 H170898 4.734 0.724 4.018 -1.3674 1.1986 -1.5361 38108TIP3 H270899 4.664 0.672 4.142 0.9229 -0.1842 -0.7572 38109TIP3 OH270900 8.875 2.171 7.865 -0.0202 -0.0585 0.6075 38109TIP3 H170901 8.927 2.197 7.789 -4.6989 0.4083 -2.8346 38109TIP3 H270902 8.839 2.254 7.899 -0.4212 -0.5438 1.3995 38110TIP3 OH270903 11.518 9.353 1.524 -0.0341 -0.0805 -0.2469 38110TIP3 H170904 11.496 9.435 1.480 -0.1030 0.0965 0.1151 38110TIP3 H270905 11.549 9.380 1.610 -0.8773 -0.4855 0.1932 38111TIP3 OH270906 0.919 1.215 11.909 0.2475 -0.1647 0.4520 38111TIP3 H170907 0.963 1.299 11.922 0.8949 -0.6890 1.7559 38111TIP3 H270908 0.955 1.158 11.977 0.0229 -1.5856 -0.5804 38112TIP3 OH270909 8.352 2.348 0.045 -0.1383 -0.2759 -0.5583 38112TIP3 H170910 8.324 2.434 0.014 -0.5221 -0.2007 -0.0101 38112TIP3 H270911 8.440 2.338 0.009 -0.0513 0.3886 -0.5516 38113TIP3 OH270912 2.912 4.240 11.427 0.5608 0.0835 0.1017 38113TIP3 H170913 2.897 4.156 11.471 3.0586 -0.1409 0.6696 38113TIP3 H270914 2.949 4.296 11.495 0.9098 0.9708 -0.8021 38114TIP3 OH270915 3.600 1.605 12.732 -0.2082 0.1233 -0.0614 38114TIP3 H170916 3.624 1.568 12.647 -1.7642 -0.5054 -0.2668 38114TIP3 H270917 3.543 1.679 12.711 0.8131 1.0768 0.4196 38115TIP3 OH270918 2.091 2.248 1.898 0.0422 -0.0565 -0.0850 38115TIP3 H170919 2.135 2.204 1.825 1.6002 1.5887 -0.2039 38115TIP3 H270920 2.148 2.322 1.919 -0.2999 -0.5351 2.8914 38116TIP3 OH270921 9.596 0.603 4.918 -0.0754 0.1388 0.3471 38116TIP3 H170922 9.642 0.521 4.933 -0.7811 -0.1733 0.8726 38116TIP3 H270923 9.650 0.650 4.856 -0.5612 -1.5002 -1.4130 38117TIP3 OH270924 0.316 9.593 9.262 -0.0270 -0.4008 0.4072 38117TIP3 H170925 0.377 9.540 9.313 1.3156 -1.2098 -1.9176 38117TIP3 H270926 0.324 9.681 9.300 0.9352 -0.9512 1.5528 38118TIP3 OH270927 6.149 3.074 2.115 0.0959 -0.0693 0.3291 38118TIP3 H170928 6.055 3.077 2.132 -0.1969 -0.6716 -1.0962 38118TIP3 H270929 6.168 2.982 2.099 0.3829 0.3544 -2.1347 38119TIP3 OH270930 7.949 11.082 10.049 0.3200 -0.0249 -1.0380 38119TIP3 H170931 7.995 11.149 9.998 0.3004 0.0332 -0.9793 38119TIP3 H270932 8.004 11.068 10.126 -0.8224 1.5957 0.1166 38120TIP3 OH270933 6.649 5.939 12.205 0.2173 0.3844 0.1235 38120TIP3 H170934 6.648 5.986 12.121 -2.0648 -0.9715 -0.6927 38120TIP3 H270935 6.739 5.945 12.235 1.3380 0.0904 -2.9163 38121TIP3 OH270936 8.242 2.500 9.193 0.2146 -0.2674 -0.0603 38121TIP3 H170937 8.200 2.492 9.108 -0.5012 -1.1426 0.3559 38121TIP3 H270938 8.212 2.423 9.242 1.0975 -0.1025 0.7721 38122TIP3 OH270939 7.647 11.730 3.019 -0.1595 0.1725 -0.2012 38122TIP3 H170940 7.733 11.770 3.036 0.1293 -0.3734 -0.3467 38122TIP3 H270941 7.597 11.800 2.977 0.5703 0.1931 -1.0839 38123TIP3 OH270942 1.037 3.769 13.041 0.1109 0.3430 -0.4593 38123TIP3 H170943 0.987 3.814 12.973 -0.2106 -1.5072 -1.5055 38123TIP3 H270944 1.109 3.726 12.994 2.4812 2.4689 0.9159 38124TIP3 OH270945 3.538 2.271 12.629 0.0755 0.2313 -0.0316 38124TIP3 H170946 3.482 2.194 12.616 0.3395 0.0502 -0.1250 38124TIP3 H270947 3.618 2.250 12.580 0.0921 0.6300 -0.1742 38125TIP3 OH270948 11.621 9.521 11.809 0.4715 0.1670 -0.2407 38125TIP3 H170949 11.593 9.461 11.878 -0.4876 1.2502 0.3489 38125TIP3 H270950 11.699 9.480 11.771 1.9411 0.2430 2.4566 38126TIP3 OH270951 7.172 2.824 3.886 -0.1553 -0.1753 0.1039 38126TIP3 H170952 7.203 2.776 3.962 -0.1735 0.3443 0.4431 38126TIP3 H270953 7.229 2.796 3.815 0.8282 0.4615 0.6293 38127TIP3 OH270954 1.461 10.452 8.794 0.5798 -0.3995 0.3191 38127TIP3 H170955 1.497 10.541 8.801 -2.6068 0.9835 1.0214 38127TIP3 H270956 1.430 10.446 8.704 1.9250 -1.3520 -0.1107 38128TIP3 OH270957 6.167 7.357 3.432 0.1202 0.4263 -0.2200 38128TIP3 H170958 6.112 7.434 3.421 -0.1961 0.2956 0.3842 38128TIP3 H270959 6.227 7.359 3.358 1.6885 2.5388 1.0283 38129TIP3 OH270960 3.919 1.222 0.541 0.2262 0.2547 -0.3734 38129TIP3 H170961 3.877 1.192 0.460 -1.0517 -0.3448 0.4675 38129TIP3 H270962 3.941 1.141 0.588 1.9810 0.5721 -0.5960 38130TIP3 OH270963 6.911 7.372 10.657 0.2388 -0.9438 -0.7076 38130TIP3 H170964 6.904 7.370 10.752 -1.6274 0.6433 -0.7505 38130TIP3 H270965 7.005 7.370 10.640 0.5999 -2.7053 1.0728 38131TIP3 OH270966 6.535 8.877 0.688 -0.4811 0.3647 -0.4059 38131TIP3 H170967 6.446 8.909 0.679 -0.3531 0.5922 -0.8859 38131TIP3 H270968 6.585 8.924 0.621 -0.3299 -0.9959 -1.2723 38132TIP3 OH270969 7.356 7.846 2.967 -0.3252 -0.1612 0.0402 38132TIP3 H170970 7.445 7.821 2.991 -0.1138 1.3400 0.9715 38132TIP3 H270971 7.366 7.907 2.894 -0.6819 -0.8817 -0.6294 38133TIP3 OH270972 1.952 5.100 11.086 0.1132 0.3327 0.1847 38133TIP3 H170973 1.894 5.139 11.022 -0.6380 -0.0986 0.5885 38133TIP3 H270974 2.027 5.159 11.090 -1.0209 1.7777 0.8370 38134TIP3 OH270975 6.920 0.638 8.738 -0.2163 0.1366 -0.2565 38134TIP3 H170976 6.976 0.672 8.669 -0.1514 -0.2856 -0.4137 38134TIP3 H270977 6.831 0.647 8.704 -0.1694 -0.3187 -0.5127 38135TIP3 OH270978 4.539 2.120 2.162 0.2793 0.4889 0.1481 38135TIP3 H170979 4.633 2.139 2.166 0.6592 -0.4736 -2.5310 38135TIP3 H270980 4.503 2.186 2.104 0.0641 -1.4562 -2.0530 38136TIP3 OH270981 9.757 11.415 12.357 -0.2451 -0.4383 -0.2639 38136TIP3 H170982 9.724 11.331 12.386 1.7211 -1.5396 -0.9850 38136TIP3 H270983 9.691 11.478 12.384 -1.0612 -2.0222 1.6394 38137TIP3 OH270984 0.295 5.405 0.856 -0.3842 -0.6041 0.1907 38137TIP3 H170985 0.262 5.317 0.873 -0.0438 -1.0918 -1.4396 38137TIP3 H270986 0.365 5.418 0.921 -1.5509 -0.8397 1.5384 38138TIP3 OH270987 8.748 7.950 11.000 -0.5502 0.2384 -0.0279 38138TIP3 H170988 8.757 7.857 11.021 0.0512 0.2500 -0.2141 38138TIP3 H270989 8.740 7.993 11.085 2.2397 0.3275 0.2920 38139TIP3 OH270990 8.537 0.119 9.334 -0.0756 -0.1750 -0.0802 38139TIP3 H170991 8.553 0.027 9.352 0.2451 0.1186 1.1965 38139TIP3 H270992 8.550 0.127 9.239 -0.1344 -1.4343 -0.2138 38140TIP3 OH270993 6.936 10.227 3.710 0.2987 0.1361 -0.2620 38140TIP3 H170994 7.005 10.286 3.679 2.1390 -1.7894 -0.0184 38140TIP3 H270995 6.893 10.196 3.631 1.0197 -0.1463 -0.5492 38141TIP3 OH270996 11.044 8.874 9.335 0.0247 -0.2579 0.2125 38141TIP3 H170997 11.121 8.885 9.391 -1.2447 -2.8072 2.7621 38141TIP3 H270998 11.023 8.780 9.342 -2.6959 0.1541 -1.1689 38142TIP3 OH270999 10.313 3.686 9.221 -0.4647 0.0134 0.7080 38142TIP3 H171000 10.388 3.739 9.250 -0.4322 -1.1095 2.8822 38142TIP3 H271001 10.242 3.748 9.210 0.2685 0.8433 0.5471 38143TIP3 OH271002 4.458 9.507 2.709 -0.6238 0.0723 -0.4279 38143TIP3 H171003 4.474 9.487 2.616 -0.4334 2.0665 -0.8656 38143TIP3 H271004 4.545 9.506 2.748 -0.7322 -1.0797 -0.1651 38144TIP3 OH271005 1.901 7.369 8.987 -0.2293 0.1455 -0.6924 38144TIP3 H171006 1.891 7.456 9.026 1.8171 0.6586 -1.1999 38144TIP3 H271007 1.847 7.372 8.908 -0.6390 0.7329 -0.3993 38145TIP3 OH271008 7.386 7.527 1.527 -0.4436 -0.3379 0.2018 38145TIP3 H171009 7.432 7.525 1.611 1.6302 -0.1932 -0.8863 38145TIP3 H271010 7.338 7.609 1.528 0.0597 -0.0438 0.9931 38146TIP3 OH271011 8.005 1.701 3.841 -0.1719 -0.0762 1.0225 38146TIP3 H171012 8.097 1.708 3.814 -0.7814 0.8290 -0.9157 38146TIP3 H271013 7.973 1.791 3.843 -1.7078 -0.5226 -0.9370 38147TIP3 OH271014 6.356 11.714 9.768 -0.6005 0.3694 0.0420 38147TIP3 H171015 6.452 11.709 9.775 -0.3752 1.2675 -1.8538 38147TIP3 H271016 6.340 11.763 9.688 -2.6870 -0.5312 -0.1547 38148TIP3 OH271017 3.850 6.545 2.475 0.2249 -0.3392 0.0913 38148TIP3 H171018 3.845 6.551 2.570 1.2360 -0.3315 0.1542 38148TIP3 H271019 3.942 6.525 2.457 -0.1997 -1.5657 -0.8227 38149TIP3 OH271020 6.170 2.652 10.919 -0.7197 -0.2138 0.0274 38149TIP3 H171021 6.187 2.742 10.944 -0.8559 -0.0801 -0.3562 38149TIP3 H271022 6.108 2.620 10.984 -0.3920 -0.1439 0.3756 38150TIP3 OH271023 7.066 5.026 8.951 -0.2249 -0.8491 -0.2733 38150TIP3 H171024 7.035 5.003 8.864 1.5527 0.3191 -1.2859 38150TIP3 H271025 7.146 5.077 8.936 -0.6655 0.7113 1.9727 38151TIP3 OH271026 2.560 7.139 10.903 0.0685 -0.4016 0.4802 38151TIP3 H171027 2.588 7.110 10.990 -0.1247 1.6961 1.3191 38151TIP3 H271028 2.598 7.227 10.894 0.0279 -0.5482 -1.5431 38152TIP3 OH271029 11.688 11.134 8.887 0.2623 -0.4024 -0.4751 38152TIP3 H171030 11.760 11.075 8.863 -0.1976 -0.6480 -1.3054 38152TIP3 H271031 11.654 11.165 8.803 0.2135 0.7215 -0.0657 38153TIP3 OH271032 5.128 5.966 0.777 0.1870 0.2515 -0.4184 38153TIP3 H171033 5.202 5.956 0.717 0.7064 -0.1164 0.2786 38153TIP3 H271034 5.115 6.061 0.783 1.1146 0.3496 0.0838 38154TIP3 OH271035 11.512 7.954 11.827 -0.2949 0.3911 0.3244 38154TIP3 H171036 11.572 8.000 11.768 -0.8881 -0.4569 -0.9686 38154TIP3 H271037 11.427 7.959 11.783 -0.4858 -1.4257 0.4391 38155TIP3 OH271038 1.501 10.007 12.075 -0.0581 -0.0756 0.5879 38155TIP3 H171039 1.443 10.076 12.044 0.2192 0.2266 0.7467 38155TIP3 H271040 1.469 9.928 12.030 -0.4749 0.1203 0.5336 38156TIP3 OH271041 7.283 7.429 10.408 0.1415 -0.1453 -0.3611 38156TIP3 H171042 7.278 7.395 10.319 -0.9094 -3.0499 0.6769 38156TIP3 H271043 7.369 7.403 10.439 0.6540 1.1892 -0.5924 38157TIP3 OH271044 9.997 7.053 1.727 -0.7730 0.0906 -0.0485 38157TIP3 H171045 10.077 7.106 1.729 -1.0812 0.6921 -1.6944 38157TIP3 H271046 10.026 6.966 1.702 -0.5556 0.1626 -0.0498 38158TIP3 OH271047 9.948 2.545 1.980 -0.6791 0.1446 0.1040 38158TIP3 H171048 10.018 2.483 1.958 -0.4429 0.6569 -0.6260 38158TIP3 H271049 9.983 2.594 2.055 -0.4190 0.1236 -0.0005 38159TIP3 OH271050 3.352 0.590 0.877 0.5606 -0.1223 -0.0235 38159TIP3 H171051 3.442 0.622 0.870 0.7047 -0.6363 -0.5506 38159TIP3 H271052 3.303 0.646 0.817 0.9427 -1.3392 -1.5218 38160TIP3 OH271053 8.313 4.212 9.815 0.3905 0.4914 0.0759 38160TIP3 H171054 8.409 4.218 9.813 0.4831 -0.0146 1.4689 38160TIP3 H271055 8.290 4.168 9.734 1.4987 -0.9151 0.4876 38161TIP3 OH271056 5.458 4.966 9.880 -0.2991 -0.6977 -0.4181 38161TIP3 H171057 5.480 5.057 9.900 -0.8423 -0.0832 -2.3446 38161TIP3 H271058 5.407 4.937 9.956 1.1834 0.0744 0.9359 38162TIP3 OH271059 0.318 2.531 1.175 0.0666 0.0657 -0.2773 38162TIP3 H171060 0.229 2.557 1.149 0.7633 1.8955 -1.0688 38162TIP3 H271061 0.374 2.573 1.110 1.4976 -1.6503 -0.2190 38163TIP3 OH271062 9.333 10.052 12.535 0.7841 0.6922 0.2568 38163TIP3 H171063 9.381 10.130 12.507 -1.1019 3.0289 3.0070 38163TIP3 H271064 9.302 10.073 12.623 -0.9698 -2.6694 0.6014 38164TIP3 OH271065 1.146 7.886 9.019 -0.1972 -0.2272 -0.0765 38164TIP3 H171066 1.186 7.919 8.939 -0.4001 1.0395 0.3297 38164TIP3 H271067 1.109 7.801 8.994 -1.3803 0.7108 -1.6513 38165TIP3 OH271068 1.275 10.744 4.424 0.1496 0.6815 -0.5539 38165TIP3 H171069 1.188 10.750 4.384 0.5370 1.5560 -1.3117 38165TIP3 H271070 1.259 10.711 4.512 -0.8332 -0.3429 -1.0909 38166TIP3 OH271071 2.443 10.772 1.517 1.5975 0.1188 -0.1428 38166TIP3 H171072 2.485 10.853 1.487 3.2388 -0.3529 0.7511 38166TIP3 H271073 2.501 10.740 1.586 -0.8807 0.0729 2.0735 38167TIP3 OH271074 2.822 3.653 0.718 -0.4747 -0.2149 0.4375 38167TIP3 H171075 2.844 3.743 0.740 -0.0779 0.4942 -2.3953 38167TIP3 H271076 2.729 3.655 0.695 -0.3215 -0.3643 -0.2269 38168TIP3 OH271077 2.927 4.985 8.060 -0.5038 -0.3212 -0.3122 38168TIP3 H171078 2.832 4.987 8.069 -0.4475 -2.3543 1.6251 38168TIP3 H271079 2.949 4.891 8.055 1.4423 0.0685 0.0770 38169TIP3 OH271080 2.820 8.029 9.194 0.2362 -0.3165 -0.1056 38169TIP3 H171081 2.725 8.025 9.208 0.3167 -1.0809 0.2933 38169TIP3 H271082 2.832 8.099 9.130 -0.6767 -0.8394 -0.8737 38170TIP3 OH271083 1.157 8.804 12.845 -0.1064 0.5288 0.1961 38170TIP3 H171084 1.163 8.784 12.752 -0.5067 -1.1505 0.4877 38170TIP3 H271085 1.062 8.805 12.863 -0.1643 3.4810 0.1037 38171TIP3 OH271086 4.395 8.229 0.238 0.1169 -0.6454 0.6281 38171TIP3 H171087 4.436 8.291 0.299 0.8470 -0.2934 -0.1864 38171TIP3 H271088 4.456 8.156 0.233 0.0611 -0.6765 0.3488 38172TIP3 OH271089 11.157 4.744 1.624 -0.4085 0.2467 -0.2289 38172TIP3 H171090 11.225 4.794 1.669 0.0795 -0.9654 0.4182 38172TIP3 H271091 11.205 4.684 1.567 -0.9963 0.7582 -1.3030 38173TIP3 OH271092 6.986 6.421 11.797 0.3638 -0.2067 -0.2443 38173TIP3 H171093 7.038 6.499 11.813 -1.1871 1.1017 -1.1962 38173TIP3 H271094 6.933 6.443 11.720 -1.8908 -1.2341 0.8981 38174TIP3 OH271095 1.425 9.603 12.521 -0.4900 -0.0269 0.1263 38174TIP3 H171096 1.462 9.605 12.432 1.2209 1.0098 0.8174 38174TIP3 H271097 1.499 9.581 12.577 -1.0679 1.3503 1.5023 38175TIP3 OH271098 9.113 3.675 11.170 0.1510 0.4187 0.5050 38175TIP3 H171099 9.079 3.691 11.083 -0.4735 -0.8632 0.4973 38175TIP3 H271100 9.191 3.620 11.156 -0.6204 -0.7800 0.8021 38176TIP3 OH271101 8.374 8.279 3.919 -0.3898 -0.7905 0.4863 38176TIP3 H171102 8.374 8.307 3.828 -1.1907 -2.8785 -0.2024 38176TIP3 H271103 8.463 8.249 3.935 -1.0042 -3.5393 -0.7078 38177TIP3 OH271104 2.372 0.893 1.308 0.1591 -0.7241 0.2649 38177TIP3 H171105 2.433 0.909 1.236 -0.5650 -1.2953 -0.4953 38177TIP3 H271106 2.427 0.886 1.386 0.9670 -0.2275 -0.2519 38178TIP3 OH271107 7.726 10.387 1.458 -0.9179 -0.1077 -0.3624 38178TIP3 H171108 7.697 10.376 1.367 1.2437 1.1496 -1.2662 38178TIP3 H271109 7.767 10.473 1.460 0.4731 -0.7486 1.4070 38179TIP3 OH271110 11.052 6.359 3.117 -0.2880 0.2299 -0.0945 38179TIP3 H171111 11.084 6.335 3.205 2.1301 -0.1590 -0.9953 38179TIP3 H271112 11.010 6.280 3.084 1.0594 -0.4702 -0.2109 38180TIP3 OH271113 5.358 10.082 0.728 0.3885 -0.2403 -0.1142 38180TIP3 H171114 5.290 10.112 0.789 -0.1194 -1.4704 -0.0573 38180TIP3 H271115 5.423 10.040 0.783 1.0263 0.5867 -0.2125 38181TIP3 OH271116 3.233 11.479 11.596 0.1278 0.0173 0.1837 38181TIP3 H171117 3.226 11.570 11.568 0.1101 -0.5802 -1.8946 38181TIP3 H271118 3.272 11.433 11.521 -0.3052 -1.7734 0.9911 38182TIP3 OH271119 5.426 7.606 10.913 -0.0907 -0.1734 0.0022 38182TIP3 H171120 5.416 7.580 10.822 -1.4759 -0.9315 0.3481 38182TIP3 H271121 5.357 7.671 10.927 -0.6143 -0.8870 0.8043 38183TIP3 OH271122 7.017 8.032 7.993 -0.1496 0.0864 0.1666 38183TIP3 H171123 7.000 8.121 7.962 -0.2702 0.0742 0.1979 38183TIP3 H271124 7.050 8.043 8.082 -2.6504 -0.0299 1.1595 38184TIP3 OH271125 5.079 5.902 4.136 0.3545 -0.3324 0.1784 38184TIP3 H171126 5.127 5.938 4.210 2.0519 -0.3489 -0.8766 38184TIP3 H271127 5.086 5.807 4.146 0.2390 -0.3377 0.2115 38185TIP3 OH271128 1.983 11.092 1.814 1.3128 0.2266 -0.1865 38185TIP3 H171129 1.915 11.113 1.878 -0.8125 -2.5740 -1.3088 38185TIP3 H271130 1.980 11.165 1.751 0.6586 1.0741 0.7949 38186TIP3 OH271131 3.214 10.534 8.653 -0.1623 -0.5424 -0.3449 38186TIP3 H171132 3.240 10.508 8.741 0.2770 -1.0789 -0.6257 38186TIP3 H271133 3.296 10.554 8.608 -0.4786 1.3761 -0.1458 38187TIP3 OH271134 2.716 4.672 11.665 -0.1928 0.2263 -0.3494 38187TIP3 H171135 2.796 4.663 11.717 -0.2713 -1.5468 -0.4495 38187TIP3 H271136 2.747 4.686 11.576 -0.0325 1.0854 -0.1688 38188TIP3 OH271137 3.002 0.552 11.388 -0.3295 -0.3227 -0.2450 38188TIP3 H171138 3.003 0.636 11.434 -2.9631 -1.2250 1.6549 38188TIP3 H271139 3.065 0.563 11.316 -0.8156 3.3365 -0.2519 38189TIP3 OH271140 3.409 1.443 2.968 1.0921 -0.2657 0.2054 38189TIP3 H171141 3.482 1.485 3.014 1.2232 -0.8082 0.4916 38189TIP3 H271142 3.335 1.503 2.982 1.0247 -0.6178 1.4731 38190TIP3 OH271143 7.086 8.460 8.616 0.3308 -0.2902 0.1307 38190TIP3 H171144 7.045 8.502 8.541 0.8232 -1.1508 -0.6421 38190TIP3 H271145 7.171 8.504 8.625 0.1318 0.0437 0.4036 38191TIP3 OH271146 7.421 1.124 1.386 -0.6215 0.1157 -0.3068 38191TIP3 H171147 7.346 1.075 1.419 -0.8088 -0.2972 -1.3071 38191TIP3 H271148 7.400 1.142 1.294 0.1968 0.5907 -0.4130 38192TIP3 OH271149 5.495 9.146 9.540 -0.2863 0.2324 0.3987 38192TIP3 H171150 5.547 9.220 9.511 -2.3254 1.6003 0.0646 38192TIP3 H271151 5.532 9.071 9.492 1.0135 1.2269 -0.2169 38193TIP3 OH271152 6.475 5.654 1.673 -0.1045 0.1503 0.1863 38193TIP3 H171153 6.522 5.583 1.630 -2.7875 -2.1545 0.7766 38193TIP3 H271154 6.523 5.668 1.755 0.6656 -0.7829 -0.0858 38194TIP3 OH271155 10.863 2.301 2.428 0.0474 -0.3677 -0.1209 38194TIP3 H171156 10.865 2.350 2.346 -0.5410 -1.5569 -0.8739 38194TIP3 H271157 10.772 2.273 2.437 0.1759 -0.5329 0.7702 38195TIP3 OH271158 9.280 0.545 0.955 -0.2481 -0.2751 -0.5590 38195TIP3 H171159 9.225 0.620 0.978 -0.5261 -1.3293 2.5557 38195TIP3 H271160 9.364 0.563 0.998 1.0436 0.0093 -3.0111 38196TIP3 OH271161 9.487 5.673 3.219 -0.1717 0.0450 -0.0494 38196TIP3 H171162 9.468 5.669 3.126 -1.2849 1.6166 0.0649 38196TIP3 H271163 9.510 5.583 3.243 -1.0915 -0.6415 -1.5887 38197TIP3 OH271164 10.104 3.521 12.977 0.1920 0.5802 -0.0456 38197TIP3 H171165 10.049 3.596 12.956 0.3033 0.5347 -0.4985 38197TIP3 H271166 10.193 3.555 12.975 0.1752 0.7019 0.8928 38198TIP3 OH271167 0.384 9.284 12.167 -0.2797 -0.3522 -0.2377 38198TIP3 H171168 0.420 9.352 12.224 0.4230 -0.6253 -0.3470 38198TIP3 H271169 0.452 9.269 12.102 0.2714 -2.2723 0.7023 38199TIP3 OH271170 1.223 4.198 12.639 -0.5660 0.0892 -0.0275 38199TIP3 H171171 1.166 4.251 12.695 0.0489 0.6646 0.0617 38199TIP3 H271172 1.192 4.216 12.550 -0.0517 0.9862 -0.0349 38200TIP3 OH271173 0.720 5.039 8.609 -0.4334 0.6442 0.4409 38200TIP3 H171174 0.742 5.082 8.526 0.5863 1.9393 1.3453 38200TIP3 H271175 0.648 5.091 8.645 -0.6470 0.2894 0.5255 38201TIP3 OH271176 11.625 4.224 11.364 -0.0848 -0.5098 -0.6698 38201TIP3 H171177 11.647 4.312 11.397 -0.3884 -0.4892 -0.5166 38201TIP3 H271178 11.646 4.166 11.437 0.6456 -0.6322 -0.9657 38202TIP3 OH271179 5.648 9.285 0.379 0.3332 -0.1150 0.3443 38202TIP3 H171180 5.605 9.311 0.297 2.0780 -0.4388 -0.7042 38202TIP3 H271181 5.658 9.367 0.427 -2.1506 -0.1167 1.0276 38203TIP3 OH271182 11.745 8.245 10.360 0.1614 -0.3865 -0.7705 38203TIP3 H171183 11.713 8.323 10.405 -0.9629 -1.9261 1.3000 38203TIP3 H271184 11.810 8.208 10.421 1.0102 -0.8435 -1.9165 38204TIP3 OH271185 3.182 5.606 3.349 -0.0749 0.0512 0.7071 38204TIP3 H171186 3.120 5.631 3.417 -0.4190 1.4130 -0.0651 38204TIP3 H271187 3.263 5.652 3.372 -0.5353 1.5000 -0.3960 38205TIP3 OH271188 2.552 8.081 11.695 0.5782 -0.0245 -0.0534 38205TIP3 H171189 2.647 8.079 11.687 0.5186 -0.4077 -0.7107 38205TIP3 H271190 2.521 8.014 11.634 -0.0349 -1.2362 1.5408 38206TIP3 OH271191 11.558 3.619 9.314 -0.0456 0.7170 0.5297 38206TIP3 H171192 11.473 3.577 9.297 0.7714 -0.9304 0.2727 38206TIP3 H271193 11.536 3.711 9.331 -1.7329 0.6942 -1.1215 38207TIP3 OH271194 1.144 9.439 1.740 -0.8291 0.1473 -0.7968 38207TIP3 H171195 1.143 9.531 1.764 0.2668 0.3923 -1.5981 38207TIP3 H271196 1.224 9.405 1.779 -1.3319 -0.5294 -0.3290 38208TIP3 OH271197 10.001 9.410 1.873 0.0686 0.4216 0.4061 38208TIP3 H171198 9.968 9.358 1.800 1.7047 1.2329 -0.9855 38208TIP3 H271199 10.020 9.346 1.941 0.0431 -0.5678 -0.4809 38209TIP3 OH271200 7.858 2.397 8.474 0.3594 -0.7738 -0.5191 38209TIP3 H171201 7.817 2.342 8.407 0.5138 -1.9239 0.2834 38209TIP3 H271202 7.950 2.402 8.447 0.3640 -1.0001 -0.5539 38210TIP3 OH271203 7.556 6.987 11.595 0.5567 0.5582 -0.2079 38210TIP3 H171204 7.478 6.944 11.561 -0.4344 1.2905 1.0448 38210TIP3 H271205 7.627 6.926 11.577 -0.3810 -0.3774 -0.8686 38211TIP3 OH271206 9.538 2.808 9.404 0.0124 -0.3263 -0.1640 38211TIP3 H171207 9.531 2.802 9.500 -0.3720 1.7178 -0.0064 38211TIP3 H271208 9.603 2.742 9.380 -0.8612 -1.7905 1.3535 38212TIP3 OH271209 4.581 11.397 0.929 -0.1724 -0.4070 0.0025 38212TIP3 H171210 4.490 11.368 0.938 -0.2391 -0.1084 0.3189 38212TIP3 H271211 4.576 11.491 0.911 0.0897 -0.2183 0.8555 38213TIP3 OH271212 4.284 5.997 2.349 -0.2968 -0.2783 0.1947 38213TIP3 H171213 4.244 6.066 2.402 1.1053 0.3785 0.4481 38213TIP3 H271214 4.364 6.036 2.315 0.1295 -1.5325 -0.3085 38214TIP3 OH271215 6.924 11.731 12.198 0.5572 -0.7168 -0.1540 38214TIP3 H171216 6.896 11.742 12.289 1.2830 1.9844 -0.2002 38214TIP3 H271217 7.008 11.686 12.205 0.2564 -1.2140 0.4432 38215TIP3 OH271218 8.711 10.923 12.720 0.6310 -0.3942 -0.0857 38215TIP3 H171219 8.683 10.924 12.812 -1.1464 0.5284 -0.5889 38215TIP3 H271220 8.806 10.934 12.724 0.4758 0.7364 1.6236 38216TIP3 OH271221 0.383 8.686 0.243 0.1842 -0.4115 -0.0836 38216TIP3 H171222 0.360 8.779 0.238 0.7786 -0.2512 0.0625 38216TIP3 H271223 0.299 8.640 0.240 -0.2798 0.2041 1.7952 38217TIP3 OH271224 5.947 1.695 8.817 0.3563 0.5632 -0.2644 38217TIP3 H171225 5.880 1.747 8.771 -1.0641 -0.2608 0.8008 38217TIP3 H271226 6.011 1.760 8.846 -0.6827 1.5641 -0.1119 38218TIP3 OH271227 5.693 11.625 4.062 -0.7126 0.0726 -0.2717 38218TIP3 H171228 5.759 11.670 4.009 -0.1587 1.7318 1.6653 38218TIP3 H271229 5.610 11.666 4.037 -0.0199 4.1316 2.9604 38219TIP3 OH271230 5.729 9.667 10.779 0.7307 -0.4602 -0.4600 38219TIP3 H171231 5.656 9.711 10.735 -2.4981 -2.1142 2.6366 38219TIP3 H271232 5.722 9.576 10.752 2.2069 -0.5088 -0.7206 38220TIP3 OH271233 4.426 0.246 3.366 -0.5505 0.1540 -0.2743 38220TIP3 H171234 4.402 0.163 3.409 -2.0839 0.3126 -0.7616 38220TIP3 H271235 4.345 0.276 3.326 0.3886 1.0458 -1.5661 38221TIP3 OH271236 7.679 0.603 1.384 0.2332 -0.8528 0.2787 38221TIP3 H171237 7.633 0.603 1.467 0.6400 0.4906 0.5251 38221TIP3 H271238 7.745 0.671 1.393 0.1540 -0.5405 -1.2178 38222TIP3 OH271239 5.246 0.893 10.747 0.1618 0.1526 0.1581 38222TIP3 H171240 5.189 0.961 10.783 -1.8040 -0.9974 -0.6366 38222TIP3 H271241 5.238 0.902 10.652 -0.5242 -1.4595 0.0302 38223TIP3 OH271242 11.554 9.235 11.233 -0.4727 -0.1176 -0.4271 38223TIP3 H171243 11.544 9.312 11.178 1.1236 1.2351 1.0367 38223TIP3 H271244 11.496 9.251 11.308 1.7005 0.9853 1.1344 38224TIP3 OH271245 0.454 4.924 1.976 -0.0250 -0.5704 0.1480 38224TIP3 H171246 0.543 4.956 1.990 -0.7065 3.3626 -2.7374 38224TIP3 H271247 0.401 4.973 2.038 -0.3804 -2.2370 1.2295 38225TIP3 OH271248 10.194 9.096 10.342 0.2547 0.1812 0.1886 38225TIP3 H171249 10.223 9.187 10.351 0.8195 0.0039 0.1542 38225TIP3 H271250 10.135 9.098 10.266 2.3051 0.0539 -1.5015 38226TIP3 OH271251 2.753 8.746 12.267 -0.4520 -0.2349 -0.3083 38226TIP3 H171252 2.682 8.684 12.255 -1.3640 0.7563 -0.1092 38226TIP3 H271253 2.833 8.693 12.255 -1.2055 -1.2492 -1.0077 38227TIP3 OH271254 2.543 11.533 10.192 -0.4057 -0.4217 0.0469 38227TIP3 H171255 2.575 11.597 10.129 0.2671 0.7249 1.5036 38227TIP3 H271256 2.449 11.551 10.201 -0.8033 -1.4607 -1.5588 38228TIP3 OH271257 7.024 11.733 12.747 0.0257 -0.0668 -0.6565 38228TIP3 H171258 7.091 11.782 12.700 2.3796 -1.9978 0.4792 38228TIP3 H271259 7.063 11.646 12.760 -3.1417 -1.6744 -0.8992 38229TIP3 OH271260 9.938 11.135 0.109 0.2761 0.3961 0.0746 38229TIP3 H171261 9.898 11.205 0.160 0.3256 0.0123 0.6537 38229TIP3 H271262 9.996 11.180 0.047 -0.1158 0.8886 0.0608 38230TIP3 OH271263 5.230 6.766 10.129 -0.1051 -0.6497 -0.2689 38230TIP3 H171264 5.322 6.743 10.116 -0.5770 -1.7064 -2.0931 38230TIP3 H271265 5.231 6.860 10.146 1.2879 -0.6054 -0.4437 38231TIP3 OH271266 7.815 9.751 4.628 0.7033 -0.1000 -0.3562 38231TIP3 H171267 7.756 9.801 4.572 -0.7516 -1.3703 -0.0100 38231TIP3 H271268 7.821 9.802 4.709 -0.6603 -0.3936 -0.0545 38232TIP3 OH271269 1.463 9.976 12.710 -0.5454 0.4381 0.2112 38232TIP3 H171270 1.420 10.041 12.766 -1.9442 -0.5852 0.3886 38232TIP3 H271271 1.423 9.893 12.735 1.7541 -0.6667 0.5856 38233TIP3 OH271272 9.567 0.558 10.418 0.1590 0.1877 0.4044 38233TIP3 H171273 9.578 0.646 10.380 -0.4458 -0.4388 -1.3196 38233TIP3 H271274 9.537 0.504 10.345 0.2569 -1.4117 1.4958 38234TIP3 OH271275 6.534 5.401 12.489 -0.3299 0.7380 -0.0069 38234TIP3 H171276 6.490 5.318 12.471 0.4118 0.2153 0.4931 38234TIP3 H271277 6.531 5.409 12.585 -0.3251 1.2513 -0.0457 38235TIP3 OH271278 5.331 3.167 1.355 0.7527 0.0965 -0.1706 38235TIP3 H171279 5.341 3.247 1.303 0.9015 0.3576 0.2534 38235TIP3 H271280 5.392 3.178 1.427 1.7633 -1.0184 -0.8342 38236TIP3 OH271281 11.849 4.927 4.482 1.5566 0.2488 0.5278 38236TIP3 H171282 11.865 4.854 4.422 -0.4238 -1.1822 1.6074 38236TIP3 H271283 11.929 4.979 4.479 2.2928 -0.9057 -1.7457 38237TIP3 OH271284 7.764 7.459 0.163 -0.3818 0.0287 0.0592 38237TIP3 H171285 7.698 7.442 0.230 -2.2779 0.2943 -1.6413 38237TIP3 H271286 7.758 7.384 0.104 0.6270 0.2184 -0.3011 38238TIP3 OH271287 5.927 8.751 12.047 0.0959 -0.3008 -0.6087 38238TIP3 H171288 5.953 8.790 12.130 0.9182 -1.5150 -0.2795 38238TIP3 H271289 5.858 8.689 12.070 0.4801 -0.8021 -0.7986 38239TIP3 OH271290 3.036 4.953 1.369 0.0641 -0.3259 -0.2325 38239TIP3 H171291 3.006 4.896 1.440 -1.2529 -0.9894 -1.2710 38239TIP3 H271292 2.963 5.013 1.355 0.6224 0.2937 -0.5244 38240TIP3 OH271293 9.444 4.248 0.925 0.7075 -0.0129 0.1420 38240TIP3 H171294 9.434 4.193 0.847 0.6704 -0.2817 0.3313 38240TIP3 H271295 9.424 4.336 0.896 2.3808 0.1772 -0.5699 38241TIP3 OH271296 5.494 7.302 9.478 -0.0764 0.2198 -0.1663 38241TIP3 H171297 5.534 7.389 9.481 1.4435 -0.3721 -1.8100 38241TIP3 H271298 5.526 7.259 9.557 0.7235 0.5294 -0.3071 38242TIP3 OH271299 0.019 1.969 12.372 0.3539 -0.0990 -1.0265 38242TIP3 H171300 -0.044 1.954 12.301 0.8963 -1.0681 -1.3295 38242TIP3 H271301 0.048 1.881 12.396 0.8361 0.2779 -0.1967 38243TIP3 OH271302 7.196 2.452 8.099 -0.5536 -0.6356 -0.0625 38243TIP3 H171303 7.278 2.441 8.052 -0.6504 0.4794 -0.5172 38243TIP3 H271304 7.129 2.420 8.038 -0.6599 0.6262 -0.6454 38244TIP3 OH271305 3.489 1.587 3.370 0.2865 -0.0509 -0.2052 38244TIP3 H171306 3.576 1.583 3.410 0.7028 -0.5644 -1.1386 38244TIP3 H271307 3.497 1.654 3.302 -0.0390 -0.1342 -0.3286 38245TIP3 OH271308 2.243 9.271 0.883 -0.1595 -0.4329 0.2182 38245TIP3 H171309 2.290 9.328 0.822 -2.1279 2.0554 0.8068 38245TIP3 H271310 2.308 9.209 0.915 1.1973 -1.1980 -3.5511 38246TIP3 OH271311 6.290 5.883 4.137 0.7961 0.0219 -0.2029 38246TIP3 H171312 6.244 5.850 4.214 -2.8636 -1.6306 -2.7997 38246TIP3 H271313 6.382 5.867 4.156 0.0944 -0.4470 3.6902 38247TIP3 OH271314 9.837 4.180 9.887 -0.4147 -0.8363 -0.5728 38247TIP3 H171315 9.918 4.174 9.939 -0.5690 -1.1914 -0.3674 38247TIP3 H271316 9.767 4.178 9.952 -0.5978 -0.8477 -0.7712 38248TIP3 OH271317 11.169 8.238 3.853 0.4140 0.0894 0.4108 38248TIP3 H171318 11.081 8.266 3.828 0.1030 -0.3595 0.9881 38248TIP3 H271319 11.173 8.146 3.829 1.2485 0.4450 -0.9645 38249TIP3 OH271320 6.765 1.262 0.616 -0.1789 0.3470 0.0585 38249TIP3 H171321 6.764 1.343 0.667 2.9486 0.4882 0.0391 38249TIP3 H271322 6.799 1.288 0.531 0.8890 -0.9853 0.0571 38250TIP3 OH271323 3.974 1.030 8.914 -0.3770 -0.0537 -0.0338 38250TIP3 H171324 4.003 0.939 8.919 1.0370 0.4148 1.1083 38250TIP3 H271325 3.882 1.027 8.938 -1.2175 -1.5167 -3.0153 38251TIP3 OH271326 3.801 11.795 9.952 0.4298 0.2608 -0.0254 38251TIP3 H171327 3.788 11.835 10.038 -0.5328 1.3334 -0.6384 38251TIP3 H271328 3.712 11.777 9.920 0.6136 1.9612 -1.7051 38252TIP3 OH271329 1.675 11.093 0.533 -0.6243 0.1777 0.4612 38252TIP3 H171330 1.673 11.004 0.567 1.2096 -0.0067 0.1744 38252TIP3 H271331 1.647 11.148 0.607 1.0526 -0.4171 1.6121 38253TIP3 OH271332 4.819 6.421 3.204 -0.4304 -0.4865 -0.5885 38253TIP3 H171333 4.804 6.403 3.111 -0.2111 -1.0913 -0.5079 38253TIP3 H271334 4.859 6.508 3.206 0.7862 -1.0230 -1.1483 38254TIP3 OH271335 11.544 9.000 4.720 0.3315 -0.0031 0.4568 38254TIP3 H171336 11.475 9.038 4.665 0.9806 0.9058 0.2603 38254TIP3 H271337 11.623 9.046 4.695 1.2928 -1.9299 -0.2521 38255TIP3 OH271338 5.248 11.636 11.647 0.2453 0.1171 0.3236 38255TIP3 H171339 5.297 11.634 11.729 0.8366 -1.5781 -0.0299 38255TIP3 H271340 5.312 11.665 11.582 0.5927 -1.2799 0.0070 38256TIP3 OH271341 10.315 0.031 1.167 0.0471 -0.1099 -0.1030 38256TIP3 H171342 10.227 -0.007 1.169 -0.4947 1.1343 0.1143 38256TIP3 H271343 10.313 0.101 1.232 1.4683 -0.6112 0.5261 38257TIP3 OH271344 7.750 3.481 1.050 0.1445 -0.3500 0.2573 38257TIP3 H171345 7.807 3.484 1.127 -0.5159 1.8304 0.7232 38257TIP3 H271346 7.662 3.465 1.085 0.0943 -1.1523 -0.2194 38258TIP3 OH271347 2.082 8.929 3.537 -0.0611 -0.6647 0.3473 38258TIP3 H171348 2.110 8.908 3.447 -2.5785 0.2043 -0.7178 38258TIP3 H271349 2.037 8.850 3.566 -0.1679 -0.5631 0.4535 38259TIP3 OH271350 3.116 9.444 3.275 -0.1759 0.3001 -0.5002 38259TIP3 H171351 3.189 9.412 3.222 0.8946 2.9889 -0.7704 38259TIP3 H271352 3.104 9.535 3.248 -2.0847 0.6410 1.2290 38260TIP3 OH271353 6.008 0.668 1.476 -0.1344 -0.3813 0.0228 38260TIP3 H171354 6.010 0.654 1.571 2.8398 0.8479 0.2423 38260TIP3 H271355 5.986 0.582 1.440 -0.4275 -1.0880 1.7736 38261TIP3 OH271356 0.999 1.985 12.294 1.6331 -0.0403 0.3290 38261TIP3 H171357 0.994 2.028 12.380 -0.7821 -0.3114 0.3745 38261TIP3 H271358 1.040 1.900 12.312 -0.1535 -0.7018 1.5070 38262TIP3 OH271359 3.273 1.577 8.930 -0.4221 -0.0156 0.2715 38262TIP3 H171360 3.359 1.537 8.940 -0.0695 0.8903 0.9789 38262TIP3 H271361 3.251 1.563 8.838 -0.0918 -1.3703 0.3782 38263TIP3 OH271362 2.084 4.004 9.921 0.5395 -0.5739 0.1600 38263TIP3 H171363 2.091 3.934 9.856 0.0347 -0.4933 0.0180 38263TIP3 H271364 2.002 4.048 9.900 1.7672 1.2743 -0.9533 38264TIP3 OH271365 5.047 10.645 11.159 -0.2548 -0.7676 0.4621 38264TIP3 H171366 5.034 10.554 11.184 -0.7185 -0.6321 0.7366 38264TIP3 H271367 5.139 10.663 11.178 0.1064 -1.4540 -0.5182 38265TIP3 OH271368 4.878 1.190 10.098 0.0787 -0.5425 0.3661 38265TIP3 H171369 4.942 1.227 10.037 0.8508 -1.3192 0.6991 38265TIP3 H271370 4.798 1.183 10.046 -0.0196 1.2650 0.1954 38266TIP3 OH271371 2.225 11.850 2.481 0.1195 -0.4161 0.0757 38266TIP3 H171372 2.271 11.772 2.452 0.0274 0.4084 -2.4995 38266TIP3 H271373 2.256 11.920 2.423 -2.9634 0.5675 -0.6081 38267TIP3 OH271374 1.439 1.765 12.634 -0.8106 0.0987 -0.0533 38267TIP3 H171375 1.422 1.839 12.576 0.7609 1.6968 1.4444 38267TIP3 H271376 1.524 1.732 12.607 -0.3921 0.4061 0.8440 38268TIP3 OH271377 0.749 6.647 1.216 0.0286 0.6951 0.1006 38268TIP3 H171378 0.780 6.577 1.274 -1.4107 -1.2330 -1.3369 38268TIP3 H271379 0.801 6.723 1.241 2.5685 -1.1626 0.9397 38269TIP3 OH271380 6.178 0.199 11.027 -0.4826 -0.1459 0.3718 38269TIP3 H171381 6.154 0.232 11.114 1.9656 0.7221 0.7858 38269TIP3 H271382 6.165 0.104 11.034 -2.5659 0.1371 0.8815 38270TIP3 OH271383 9.750 1.966 9.410 -0.1911 -0.1837 0.7907 38270TIP3 H171384 9.805 1.922 9.474 -0.4061 -0.4217 0.8141 38270TIP3 H271385 9.807 1.980 9.335 -0.2797 -1.0409 0.5518 38271TIP3 OH271386 3.048 8.401 8.201 -0.6176 0.4513 -0.2534 38271TIP3 H171387 3.123 8.458 8.188 -1.2555 1.5339 0.6754 38271TIP3 H271388 3.043 8.349 8.121 1.5037 -0.1323 -0.0822 38272TIP3 OH271389 8.909 5.767 10.481 -0.5540 -0.0457 -0.0602 38272TIP3 H171390 8.923 5.857 10.450 0.6226 -0.3735 -0.5031 38272TIP3 H271391 8.878 5.778 10.571 1.4315 0.7749 0.5681 38273TIP3 OH271392 6.901 2.687 9.115 0.3246 0.2680 0.4712 38273TIP3 H171393 6.973 2.646 9.068 -0.8731 0.0144 -1.2307 38273TIP3 H271394 6.924 2.676 9.208 2.6585 0.6046 -0.0088 38274TIP3 OH271395 8.131 4.558 3.184 0.0682 0.3310 -0.2491 38274TIP3 H171396 8.186 4.527 3.112 0.1819 0.3566 -0.1739 38274TIP3 H271397 8.161 4.508 3.260 0.1909 0.5595 -0.1468 38275TIP3 OH271398 8.006 8.646 0.897 0.4898 -0.6508 0.4607 38275TIP3 H171399 7.982 8.556 0.874 -0.9273 -0.2079 0.1355 38275TIP3 H271400 8.083 8.665 0.843 -0.9372 -0.6897 -1.7109 38276TIP3 OH271401 6.575 10.748 2.749 -0.2684 -0.0329 0.9520 38276TIP3 H171402 6.560 10.838 2.778 0.4074 1.4314 -2.6596 38276TIP3 H271403 6.654 10.721 2.795 -1.2442 0.6072 3.1506 38277TIP3 OH271404 3.475 5.558 0.009 0.1766 -0.6974 -0.0442 38277TIP3 H171405 3.468 5.478 0.061 -1.6254 -0.2606 0.4665 38277TIP3 H271406 3.407 5.549 -0.057 -0.7101 0.8075 0.6189 38278TIP3 OH271407 9.591 11.240 4.819 0.8313 0.0988 0.0340 38278TIP3 H171408 9.536 11.164 4.835 -1.3731 1.0803 -2.1812 38278TIP3 H271409 9.543 11.313 4.860 1.3961 0.7039 -0.3611 38279TIP3 OH271410 9.043 9.971 3.680 -0.7258 -0.1355 -0.2657 38279TIP3 H171411 8.987 9.899 3.710 0.0902 -2.0312 -2.9791 38279TIP3 H271412 8.984 10.026 3.627 -0.7689 -0.2398 -0.3267 38280TIP3 OH271413 5.931 7.368 2.909 0.3891 -0.5525 -0.9403 38280TIP3 H171414 5.966 7.349 2.822 -0.5423 0.3373 -1.5267 38280TIP3 H271415 5.933 7.464 2.915 -0.5632 -0.5573 -0.4115 38281TIP3 OH271416 3.878 9.868 4.896 0.3546 0.2944 -0.0431 38281TIP3 H171417 3.830 9.949 4.879 -0.5124 -0.2371 -0.1951 38281TIP3 H271418 3.948 9.894 4.957 0.2686 1.2028 -0.3124 38282TIP3 OH271419 5.250 3.691 2.260 -0.1471 0.5363 -0.2793 38282TIP3 H171420 5.249 3.645 2.176 0.3213 2.6049 -1.4775 38282TIP3 H271421 5.157 3.706 2.280 -0.2779 -0.3902 -0.1651 38283TIP3 OH271422 4.823 8.798 2.910 0.1790 -0.2593 -0.2006 38283TIP3 H171423 4.910 8.834 2.890 0.1489 0.1189 0.3211 38283TIP3 H271424 4.777 8.871 2.952 0.7028 -1.3959 2.5388 38284TIP3 OH271425 6.779 6.423 9.531 0.0656 0.2283 -0.0079 38284TIP3 H171426 6.811 6.513 9.531 -0.0069 0.2539 0.0849 38284TIP3 H271427 6.831 6.379 9.599 0.8211 -0.0543 -0.7533 38285TIP3 OH271428 9.255 11.159 11.517 -0.4917 0.0349 0.2465 38285TIP3 H171429 9.347 11.144 11.541 -0.0230 3.2887 0.9801 38285TIP3 H271430 9.259 11.225 11.449 -2.3118 0.7369 0.7752 38286TIP3 OH271431 6.323 8.875 8.674 -0.2603 0.4850 0.3782 38286TIP3 H171432 6.230 8.861 8.657 -0.6190 0.3446 2.1685 38286TIP3 H271433 6.368 8.813 8.618 -1.2745 0.2189 -0.1655 38287TIP3 OH271434 5.374 6.240 2.260 -0.2815 0.0232 0.0602 38287TIP3 H171435 5.372 6.225 2.354 0.2946 -2.9018 -0.2965 38287TIP3 H271436 5.392 6.154 2.222 0.7224 1.3166 -2.6845 38288TIP3 OH271437 2.409 11.222 12.728 -0.3323 -0.1732 -0.0881 38288TIP3 H171438 2.380 11.131 12.739 -1.9216 0.1833 -1.0385 38288TIP3 H271439 2.429 11.230 12.634 -1.5259 0.8009 -0.2839 38289TIP3 OH271440 7.806 6.457 10.760 0.0896 -0.1526 0.0722 38289TIP3 H171441 7.758 6.445 10.679 -0.5650 0.2123 0.4001 38289TIP3 H271442 7.830 6.550 10.760 2.6299 -0.7336 -1.0854 38290TIP3 OH271443 8.911 5.742 3.445 0.1973 0.2210 -0.5521 38290TIP3 H171444 8.857 5.681 3.495 -0.9977 2.8814 1.6905 38290TIP3 H271445 8.979 5.771 3.507 -0.0986 2.1292 -1.0364 38291TIP3 OH271446 10.860 11.291 2.863 -0.1504 -0.2247 -0.2350 38291TIP3 H171447 10.776 11.277 2.906 0.5632 -1.0127 0.9683 38291TIP3 H271448 10.837 11.325 2.777 -1.7007 -0.5302 0.0214 38292TIP3 OH271449 2.949 3.799 10.105 -0.2388 -0.0652 0.2356 38292TIP3 H171450 3.015 3.852 10.149 -0.0760 1.6769 -1.9281 38292TIP3 H271451 2.946 3.717 10.155 2.7454 0.2178 1.0576 38293TIP3 OH271452 10.129 2.886 3.052 0.0103 -0.3928 0.2709 38293TIP3 H171453 10.106 2.848 3.137 0.0703 -0.3126 0.3224 38293TIP3 H271454 10.108 2.816 2.989 0.6504 -0.7189 0.4152 38294TIP3 OH271455 3.427 1.005 9.127 0.1344 0.4661 0.2066 38294TIP3 H171456 3.378 1.045 9.055 0.8845 1.6811 0.3338 38294TIP3 H271457 3.433 1.075 9.193 3.4803 1.0155 -0.5067 38295TIP3 OH271458 1.805 6.558 2.966 0.1744 -0.3249 -0.5141 38295TIP3 H171459 1.885 6.550 3.017 -0.5526 0.4103 0.8025 38295TIP3 H271460 1.835 6.574 2.876 1.4928 -0.0261 -0.0409 38296TIP3 OH271461 1.353 5.913 4.671 0.0693 -0.1359 0.2314 38296TIP3 H171462 1.400 5.896 4.753 0.5523 -0.3351 -0.0809 38296TIP3 H271463 1.276 5.963 4.698 -0.7032 -1.6756 1.0226 38297TIP3 OH271464 11.164 3.418 9.075 -0.1953 -0.3170 -0.5199 38297TIP3 H171465 11.128 3.450 8.992 -0.6157 3.1228 0.8366 38297TIP3 H271466 11.088 3.393 9.127 -0.3146 1.4976 0.2569 38298TIP3 OH271467 0.994 4.465 2.503 0.1635 0.1671 0.0521 38298TIP3 H171468 1.090 4.463 2.508 0.2264 -0.0118 -0.9646 38298TIP3 H271469 0.976 4.506 2.418 -0.6538 -0.4736 -0.0895 38299TIP3 OH271470 0.480 3.215 8.790 0.2676 0.1535 -0.1912 38299TIP3 H171471 0.470 3.297 8.839 -1.6693 -1.1203 1.6882 38299TIP3 H271472 0.426 3.152 8.837 0.1927 -1.7727 -2.6884 38300TIP3 OH271473 6.820 2.071 12.024 -0.0393 0.0970 -0.3122 38300TIP3 H171474 6.855 2.158 12.043 -0.4874 -0.1441 1.8572 38300TIP3 H271475 6.764 2.083 11.947 2.1220 1.1148 -1.8412 38301TIP3 OH271476 3.757 3.053 4.559 0.1794 0.4385 0.0674 38301TIP3 H171477 3.782 2.972 4.605 -0.8597 0.3069 0.4335 38301TIP3 H271478 3.735 3.024 4.471 -0.9543 0.1817 0.4180 38302TIP3 OH271479 1.337 11.033 1.714 -0.0586 0.4180 -0.1487 38302TIP3 H171480 1.366 11.122 1.735 -0.7581 0.2440 1.7213 38302TIP3 H271481 1.415 10.978 1.729 -0.0773 0.5135 0.2969 38303TIP3 OH271482 7.075 6.737 8.945 -0.0148 0.3648 0.5256 38303TIP3 H171483 7.037 6.694 9.022 0.7124 -2.1017 -0.4087 38303TIP3 H271484 7.039 6.826 8.948 -3.4724 -0.8840 1.3637 38304TIP3 OH271485 3.467 6.958 4.004 0.1284 0.3334 0.0132 38304TIP3 H171486 3.560 6.981 3.998 -0.0276 2.1443 2.8296 38304TIP3 H271487 3.423 7.042 4.018 -1.6465 -0.7611 1.3052 38305TIP3 OH271488 1.239 9.602 12.285 0.1315 0.5513 -0.2159 38305TIP3 H171489 1.212 9.587 12.376 -0.8681 -0.2101 -0.6116 38305TIP3 H271490 1.315 9.546 12.273 -0.1917 0.0614 -0.0477 38306TIP3 OH271491 6.880 9.773 8.775 -0.0431 0.6347 -0.4518 38306TIP3 H171492 6.834 9.855 8.794 -2.2394 -0.5099 -0.5279 38306TIP3 H271493 6.853 9.713 8.844 4.1167 0.7446 1.6098 38307TIP3 OH271494 5.269 6.389 8.530 0.0409 0.0496 -0.1488 38307TIP3 H171495 5.309 6.305 8.510 -0.8638 0.1986 -3.0330 38307TIP3 H271496 5.297 6.446 8.458 0.1469 2.0874 1.4161 38308TIP3 OH271497 4.255 5.877 10.623 0.1093 0.3526 0.4236 38308TIP3 H171498 4.258 5.967 10.591 -2.0330 -0.3291 -1.9990 38308TIP3 H271499 4.184 5.876 10.687 -0.8242 0.1508 -0.5834 38309TIP3 OH271500 6.093 11.810 9.012 0.2844 -0.3350 -0.0453 38309TIP3 H171501 6.174 11.767 8.985 0.6308 -1.2110 2.1358 38309TIP3 H271502 6.117 11.902 9.021 0.9937 -0.5451 0.3314 38310TIP3 OH271503 6.555 0.948 9.936 -0.3703 -0.1037 0.2797 38310TIP3 H171504 6.637 0.942 9.985 -0.9837 -1.7429 1.1868 38310TIP3 H271505 6.567 0.887 9.863 -0.5706 0.0966 0.0773 38311TIP3 OH271506 1.196 9.110 9.585 -0.4607 -0.0448 -0.1168 38311TIP3 H171507 1.220 9.175 9.520 1.0284 -0.1144 0.3203 38311TIP3 H271508 1.246 9.135 9.663 -1.5660 -0.4424 0.7470 38312TIP3 OH271509 5.450 7.440 2.815 0.3635 0.3348 -0.3774 38312TIP3 H171510 5.367 7.413 2.775 -0.4672 0.2658 1.3092 38312TIP3 H271511 5.517 7.393 2.765 -0.7088 -0.7826 -0.8250 38313TIP3 OH271512 4.737 5.813 1.407 -0.4334 0.0811 0.1621 38313TIP3 H171513 4.692 5.828 1.324 0.3551 -0.6298 -0.4164 38313TIP3 H271514 4.764 5.721 1.403 1.5701 0.6314 0.2270 38314TIP3 OH271515 9.614 0.885 4.483 0.1016 -0.4711 0.1621 38314TIP3 H171516 9.679 0.951 4.461 1.1872 -1.5599 -0.0302 38314TIP3 H271517 9.665 0.805 4.498 -1.1070 -1.1167 1.0317 38315TIP3 OH271518 1.190 10.307 2.924 -0.2363 -0.5439 0.3505 38315TIP3 H171519 1.261 10.354 2.880 -0.4847 0.8704 1.3862 38315TIP3 H271520 1.136 10.274 2.852 0.4985 -0.1186 -0.4279 38316TIP3 OH271521 0.408 2.222 2.269 0.5494 0.4030 -0.5378 38316TIP3 H171522 0.373 2.171 2.196 0.7513 0.8919 -0.9854 38316TIP3 H271523 0.369 2.309 2.258 -1.4324 -0.1631 1.3840 38317TIP3 OH271524 2.604 0.379 9.298 0.1698 0.4176 -0.7161 38317TIP3 H171525 2.585 0.285 9.294 -0.1626 0.4324 0.2307 38317TIP3 H271526 2.565 0.415 9.219 -3.0909 0.3268 0.7164 38318TIP3 OH271527 10.450 0.760 3.956 0.5032 0.4922 -0.7204 38318TIP3 H171528 10.366 0.771 4.001 -0.2070 -0.6043 -1.7135 38318TIP3 H271529 10.455 0.834 3.896 -0.1888 0.0946 -1.2867 38319TIP3 OH271530 0.574 0.965 4.334 0.1607 -0.4141 0.5200 38319TIP3 H171531 0.642 1.018 4.292 -0.0020 -2.0108 -1.9126 38319TIP3 H271532 0.512 1.030 4.368 0.4331 1.0072 -1.5221 38320TIP3 OH271533 9.988 11.423 2.915 -0.7546 0.3431 -0.4957 38320TIP3 H171534 9.916 11.482 2.939 0.3296 2.1502 -1.4418 38320TIP3 H271535 10.031 11.402 2.997 -1.1665 0.8823 -0.1343 38321TIP3 OH271536 10.467 0.727 12.561 0.5733 0.4928 -0.1928 38321TIP3 H171537 10.504 0.714 12.474 -1.5690 0.1484 -1.1330 38321TIP3 H271538 10.513 0.803 12.597 1.3573 0.7513 -1.7014 38322TIP3 OH271539 3.432 2.417 9.474 0.1258 -0.1791 0.3587 38322TIP3 H171540 3.386 2.444 9.395 1.1949 0.9401 0.0870 38322TIP3 H271541 3.414 2.487 9.538 0.4668 -0.3309 0.6251 38323TIP3 OH271542 3.098 3.800 9.754 0.4330 0.6917 -0.6034 38323TIP3 H171543 3.154 3.769 9.826 -1.5944 0.8284 1.1147 38323TIP3 H271544 3.071 3.887 9.780 -0.4747 0.6879 -1.4761 38324TIP3 OH271545 0.113 9.999 2.009 -0.1714 0.1628 -0.4306 38324TIP3 H171546 0.027 9.978 2.044 0.1213 -0.9743 -0.3700 38324TIP3 H271547 0.167 9.924 2.030 0.7259 0.6651 -0.8774 38325TIP3 OH271548 4.096 1.731 10.247 0.4631 0.1957 -0.5907 38325TIP3 H171549 4.178 1.684 10.261 0.7186 0.7080 -0.3314 38325TIP3 H271550 4.089 1.790 10.321 1.0950 1.9104 -1.8355 38326TIP3 OH271551 5.735 1.180 5.104 0.0174 0.4156 -0.4234 38326TIP3 H171552 5.826 1.200 5.126 0.2875 0.4066 -1.5122 38326TIP3 H271553 5.688 1.261 5.125 0.0707 0.0625 1.2064 38327TIP3 OH271554 6.294 11.464 1.608 -0.3024 -0.0976 0.6034 38327TIP3 H171555 6.369 11.488 1.553 0.0750 0.5975 1.4054 38327TIP3 H271556 6.260 11.547 1.640 -1.9772 -0.3411 -0.4401 38328TIP3 OH271557 9.283 8.301 8.074 -0.3859 0.4405 -0.4257 38328TIP3 H171558 9.230 8.372 8.111 -0.8576 -0.5659 0.9580 38328TIP3 H271559 9.243 8.221 8.109 1.2045 -0.4288 -0.4750 38329TIP3 OH271560 5.928 1.859 4.198 -0.7129 0.7814 0.1692 38329TIP3 H171561 5.962 1.939 4.238 -0.2192 1.3701 -1.3643 38329TIP3 H271562 5.837 1.854 4.227 -0.5839 1.5821 0.7333 38330TIP3 OH271563 5.865 10.880 11.833 -0.2475 -0.4048 0.1466 38330TIP3 H171564 5.804 10.829 11.887 -1.6629 -1.9591 -2.7013 38330TIP3 H271565 5.833 10.970 11.838 -0.2202 -0.4618 1.9661 38331TIP3 OH271566 0.294 2.499 12.980 0.1662 0.6153 -0.2445 38331TIP3 H171567 0.366 2.510 13.043 0.5954 -0.1109 -0.5831 38331TIP3 H271568 0.232 2.568 13.001 0.9391 1.2199 0.1031 38332TIP3 OH271569 11.675 5.452 12.980 0.6492 0.1479 0.2912 38332TIP3 H171570 11.633 5.368 12.996 1.6672 -0.6849 -1.2477 38332TIP3 H271571 11.602 5.513 12.968 -0.1156 -0.2295 2.5678 38333TIP3 OH271572 11.824 0.562 11.855 -0.3495 -0.1236 -0.2314 38333TIP3 H171573 11.895 0.498 11.851 0.4702 0.7568 -0.1483 38333TIP3 H271574 11.852 0.633 11.798 0.0948 1.4471 1.8273 38334TIP3 OH271575 5.016 4.214 1.187 -0.1337 -0.2319 -0.3357 38334TIP3 H171576 4.972 4.208 1.271 -0.5394 -0.2415 -0.5466 38334TIP3 H271577 4.951 4.184 1.123 0.0824 0.0163 -0.6792 38335TIP3 OH271578 1.117 2.893 3.281 -0.0476 0.6800 0.2183 38335TIP3 H171579 1.185 2.872 3.217 -0.9689 1.7150 -1.1583 38335TIP3 H271580 1.044 2.836 3.259 0.5111 -0.8657 2.0768 38336TIP3 OH271581 0.361 4.279 9.824 0.4657 0.3335 0.3876 38336TIP3 H171582 0.318 4.226 9.757 -1.5808 1.5774 0.6165 38336TIP3 H271583 0.433 4.323 9.777 -1.3269 1.7115 -1.2726 38337TIP3 OH271584 0.948 6.966 4.964 -0.3911 -0.8787 0.7056 38337TIP3 H171585 1.024 7.000 5.012 0.0030 -0.6179 -0.0804 38337TIP3 H271586 0.936 7.028 4.892 -0.7626 -1.4470 0.2743 38338TIP3 OH271587 9.819 6.942 1.477 0.8290 0.1138 0.1955 38338TIP3 H171588 9.826 6.874 1.410 0.0805 -0.2303 0.4614 38338TIP3 H271589 9.790 6.896 1.555 0.6275 0.6859 0.4641 38339TIP3 OH271590 9.501 9.644 12.308 0.3507 0.5194 -0.1814 38339TIP3 H171591 9.440 9.712 12.339 -0.0979 -0.1931 0.5293 38339TIP3 H271592 9.444 9.579 12.266 0.8185 0.7674 -1.2409 38340TIP3 OH271593 0.105 6.357 1.364 -0.0024 0.1016 -0.1822 38340TIP3 H171594 0.171 6.396 1.306 0.5075 0.3437 0.5483 38340TIP3 H271595 0.156 6.306 1.427 -0.5444 -0.0692 0.1224 38341TIP3 OH271596 3.968 5.662 1.926 0.6219 -0.1029 -0.1864 38341TIP3 H171597 3.920 5.625 2.000 0.4958 -0.9836 -0.6955 38341TIP3 H271598 3.944 5.754 1.925 -1.5901 -0.6336 -0.8032 38342TIP3 OH271599 9.460 3.058 8.470 -0.1290 0.1693 0.5637 38342TIP3 H171600 9.491 3.037 8.382 -0.4773 -0.0909 0.5025 38342TIP3 H271601 9.371 3.023 8.473 -0.2136 0.4157 0.9291 38343TIP3 OH271602 5.892 6.182 3.020 0.6212 -0.5737 0.2164 38343TIP3 H171603 5.903 6.216 3.109 0.9377 2.1418 -0.7508 38343TIP3 H271604 5.969 6.128 3.004 1.0849 -0.2214 1.2289 38344TIP3 OH271605 6.310 0.682 3.921 0.5477 -0.3188 -0.3081 38344TIP3 H171606 6.322 0.679 4.016 1.1297 2.6582 -0.1916 38344TIP3 H271607 6.234 0.738 3.908 1.3009 0.4338 -1.6175 38345TIP3 OH271608 0.595 10.068 2.093 -0.6024 0.3652 -0.1125 38345TIP3 H171609 0.648 9.995 2.124 0.0870 0.2182 -1.5474 38345TIP3 H271610 0.513 10.061 2.142 -1.2707 -2.4304 -1.4358 38346TIP3 OH271611 0.160 10.033 4.405 -0.2240 -0.5629 0.6034 38346TIP3 H171612 0.187 9.941 4.415 -0.8256 -0.6256 1.8083 38346TIP3 H271613 0.104 10.033 4.328 -0.0384 -1.1645 0.4588 38347TIP3 OH271614 10.231 7.873 1.101 0.0628 0.5178 -0.2048 38347TIP3 H171615 10.209 7.959 1.136 1.2710 0.7120 0.1270 38347TIP3 H271616 10.268 7.890 1.015 0.0696 0.3139 -0.2433 38348TIP3 OH271617 4.552 10.361 11.408 -0.2137 0.4374 0.1849 38348TIP3 H171618 4.502 10.438 11.382 -1.3788 -0.2106 0.4519 38348TIP3 H271619 4.577 10.319 11.326 1.0633 1.4497 0.0045 38349TIP3 OH271620 8.546 8.194 9.395 -0.7200 0.1586 -0.0798 38349TIP3 H171621 8.628 8.235 9.369 -0.5984 -0.5763 -0.9179 38349TIP3 H271622 8.480 8.237 9.341 -0.5707 -0.8162 -1.0847 38350TIP3 OH271623 2.460 8.600 12.703 0.1963 -0.0258 -0.2093 38350TIP3 H171624 2.533 8.546 12.674 1.3253 0.0869 2.2107 38350TIP3 H271625 2.441 8.657 12.628 0.3847 -2.2345 -2.0482 38351TIP3 OH271626 7.854 3.329 1.550 -0.0822 0.3046 -0.5146 38351TIP3 H171627 7.931 3.366 1.592 -0.0397 0.8472 -1.0462 38351TIP3 H271628 7.783 3.341 1.614 0.3527 -0.5996 0.1515 38352TIP3 OH271629 8.832 2.526 0.072 0.0969 0.0000 -0.0992 38352TIP3 H171630 8.926 2.509 0.061 0.2512 1.4013 -1.1265 38352TIP3 H271631 8.789 2.450 0.034 0.8069 -0.3836 -0.1541 38353TIP3 OH271632 3.752 0.920 1.678 -0.5695 0.2026 -0.1841 38353TIP3 H171633 3.825 0.942 1.736 0.2933 -1.2486 -0.6681 38353TIP3 H271634 3.703 0.853 1.726 -1.2624 0.7399 -0.1209 38354TIP3 OH271635 0.722 6.459 0.728 -0.1694 -0.1799 0.7884 38354TIP3 H171636 0.643 6.407 0.716 0.6016 -1.7209 1.9909 38354TIP3 H271637 0.705 6.511 0.807 -0.1881 -0.1314 0.7519 38355TIP3 OH271638 5.834 9.520 1.192 -0.1458 -0.0870 0.3099 38355TIP3 H171639 5.866 9.566 1.115 1.5946 -3.5076 -1.2632 38355TIP3 H271640 5.805 9.435 1.158 -2.0851 -0.6828 3.1082 38356TIP3 OH271641 11.196 9.302 8.446 -0.2058 0.2121 -0.3723 38356TIP3 H171642 11.220 9.212 8.426 0.7545 0.2190 0.6739 38356TIP3 H271643 11.128 9.324 8.381 1.4934 -0.3346 -2.4418 38357TIP3 OH271644 8.228 11.057 0.642 -0.6607 -0.5419 -0.3035 38357TIP3 H171645 8.182 11.016 0.568 0.6865 -1.0119 -0.9172 38357TIP3 H271646 8.270 11.134 0.604 -0.1034 -0.6904 -0.0047 38358TIP3 OH271647 0.478 8.347 4.513 -0.5253 -0.0423 -0.9963 38358TIP3 H171648 0.396 8.324 4.558 -0.0053 1.6435 0.9629 38358TIP3 H271649 0.547 8.326 4.576 0.3077 1.6184 -1.3018 38359TIP3 OH271650 1.603 6.455 0.360 -0.2751 0.3813 -0.4645 38359TIP3 H171651 1.541 6.526 0.342 0.8297 1.4786 -0.0881 38359TIP3 H271652 1.636 6.430 0.274 -1.9052 -0.8812 -0.7741 38360TIP3 OH271653 3.527 3.024 4.962 0.0256 -0.0292 1.1058 38360TIP3 H171654 3.595 2.959 4.947 -1.3171 -1.1184 -0.4670 38360TIP3 H271655 3.536 3.085 4.889 -3.1335 -2.4105 -1.5589 38361TIP3 OH271656 3.758 8.567 9.425 0.6242 -0.3619 0.9434 38361TIP3 H171657 3.796 8.653 9.443 -0.1910 0.0536 0.7214 38361TIP3 H271658 3.708 8.546 9.504 0.8632 -0.6499 1.0166 38362TIP3 OH271659 2.481 9.836 11.087 -0.2128 0.0218 -0.0830 38362TIP3 H171660 2.506 9.825 10.995 3.1311 -0.1110 0.7178 38362TIP3 H271661 2.511 9.925 11.109 -1.7119 0.3583 0.6947 38363TIP3 OH271662 0.847 6.233 10.841 0.8782 0.0624 -0.7445 38363TIP3 H171663 0.779 6.271 10.785 -0.0522 -1.3103 -0.6013 38363TIP3 H271664 0.921 6.219 10.782 0.7004 0.6859 -1.1234 38364TIP3 OH271665 1.924 0.302 1.500 -0.2809 -0.6203 -0.2863 38364TIP3 H171666 1.858 0.361 1.537 -0.0807 -0.6271 0.0789 38364TIP3 H271667 1.932 0.232 1.564 2.1168 0.7928 1.0997 38365TIP3 OH271668 3.858 7.454 1.930 0.0233 0.2649 0.2458 38365TIP3 H171669 3.924 7.516 1.963 0.6793 -0.1836 -0.1979 38365TIP3 H271670 3.828 7.493 1.848 -1.3591 1.2080 1.1550 38366TIP3 OH271671 1.163 7.078 3.335 0.0293 0.8177 -0.4447 38366TIP3 H171672 1.139 6.986 3.346 1.1520 0.1199 -2.9788 38366TIP3 H271673 1.254 7.083 3.363 -0.0547 1.1890 -0.2331 38367TIP3 OH271674 1.768 11.313 2.616 0.1674 -0.4500 -0.8675 38367TIP3 H171675 1.697 11.349 2.669 0.5259 1.5320 -1.6435 38367TIP3 H271676 1.846 11.361 2.644 0.7371 -0.8082 -1.7807 38368TIP3 OH271677 2.315 10.000 3.438 -0.3175 -0.7330 -0.3819 38368TIP3 H171678 2.295 10.092 3.417 -1.7293 -0.9004 0.1546 38368TIP3 H271679 2.272 9.950 3.368 0.5351 -1.0011 -0.7294 38369TIP3 OH271680 4.953 9.413 8.816 0.0966 -0.0469 -0.1880 38369TIP3 H171681 4.874 9.445 8.772 -0.2551 -1.3942 -0.5943 38369TIP3 H271682 5.011 9.386 8.745 -0.2778 -1.7969 0.1312 38370TIP3 OH271683 0.573 0.242 2.554 0.1887 -0.1517 -0.1500 38370TIP3 H171684 0.544 0.330 2.577 -1.2850 -0.4810 -0.6389 38370TIP3 H271685 0.590 0.200 2.638 1.1854 0.6730 0.0799 38371TIP3 OH271686 9.936 5.307 8.917 -0.3497 0.0991 -0.5773 38371TIP3 H171687 9.967 5.220 8.892 -1.2714 -0.2644 -0.4933 38371TIP3 H271688 9.986 5.328 8.996 0.7719 0.1914 -1.2839 38372TIP3 OH271689 10.014 6.213 11.714 0.1490 0.0009 -0.3870 38372TIP3 H171690 9.920 6.209 11.699 -0.2188 -0.8294 1.7581 38372TIP3 H271691 10.027 6.288 11.772 0.7836 0.0198 -0.5405 38373TIP3 OH271692 2.247 10.996 9.355 0.1284 -0.2837 0.1262 38373TIP3 H171693 2.198 10.930 9.306 -0.2594 0.4039 -0.4304 38373TIP3 H271694 2.204 11.079 9.333 -0.2331 0.0146 1.8570 38374TIP3 OH271695 0.553 5.042 11.245 0.5980 -0.5835 -0.0892 38374TIP3 H171696 0.534 4.978 11.313 -2.0604 -0.2561 -0.4031 38374TIP3 H271697 0.623 5.002 11.193 1.6346 -1.4959 1.8930 38375TIP3 OH271698 11.558 7.474 0.783 0.1640 0.3054 -0.0586 38375TIP3 H171699 11.568 7.383 0.755 -3.2464 -0.1548 -0.2138 38375TIP3 H271700 11.585 7.475 0.875 3.6416 0.0397 -0.9446 38376TIP3 OH271701 9.721 7.525 0.383 -0.1447 -0.3023 -0.7204 38376TIP3 H171702 9.681 7.585 0.446 -0.0848 -0.7565 -0.2412 38376TIP3 H271703 9.646 7.486 0.336 -0.1618 0.6799 -1.5538 38377TIP3 OH271704 9.965 2.949 9.618 -0.5279 0.1647 0.1642 38377TIP3 H171705 9.899 3.005 9.578 -0.1967 1.5184 1.4204 38377TIP3 H271706 10.048 2.992 9.597 -0.3594 1.1287 2.4964 38378TIP3 OH271707 3.313 4.174 11.780 0.1411 -0.1581 -0.4304 38378TIP3 H171708 3.367 4.097 11.794 1.8375 0.9955 -0.3230 38378TIP3 H271709 3.271 4.189 11.865 1.0199 -0.0787 -0.0007 38379TIP3 OH271710 4.731 2.579 3.748 0.1695 0.4517 0.2276 38379TIP3 H171711 4.746 2.661 3.701 -0.1716 0.5979 0.3656 38379TIP3 H271712 4.667 2.602 3.816 -1.6050 -0.3769 -1.0690 38380TIP3 OH271713 4.778 8.002 10.838 -0.1518 -0.6138 -0.4638 38380TIP3 H171714 4.712 8.044 10.893 0.0481 0.8713 -1.2917 38380TIP3 H271715 4.853 7.991 10.896 -1.5698 -3.9245 0.9993 38381TIP3 OH271716 0.777 1.067 11.108 0.2540 -0.1807 1.0193 38381TIP3 H171717 0.831 0.988 11.102 -1.2867 -1.1153 -2.5246 38381TIP3 H271718 0.840 1.139 11.109 1.6478 -1.3212 -0.4382 38382TIP3 OH271719 11.268 -0.022 0.985 0.4087 0.2185 -0.6756 38382TIP3 H171720 11.310 0.036 1.048 -0.9377 1.0369 -0.4824 38382TIP3 H271721 11.288 0.016 0.900 2.2705 -0.9150 -0.7872 38383TIP3 OH271722 4.900 9.322 9.162 -0.1087 0.1681 0.3691 38383TIP3 H171723 4.946 9.395 9.205 -0.2213 0.0283 0.7281 38383TIP3 H271724 4.968 9.280 9.109 0.0086 0.4014 0.3290 38384TIP3 OH271725 0.528 11.597 8.023 -0.3208 0.5865 0.0797 38384TIP3 H171726 0.609 11.620 7.976 -1.4315 -0.6386 -2.6029 38384TIP3 H271727 0.554 11.527 8.083 0.9278 1.4487 0.5970 38385TIP3 OH271728 8.144 6.183 0.228 -0.5896 0.5671 0.6683 38385TIP3 H171729 8.108 6.109 0.277 1.6868 0.3011 2.0842 38385TIP3 H271730 8.121 6.165 0.137 -0.8233 -1.4487 1.0759 38386TIP3 OH271731 6.649 8.784 9.499 0.2983 0.2290 0.2365 38386TIP3 H171732 6.561 8.807 9.468 1.3886 0.3464 -3.1061 38386TIP3 H271733 6.677 8.713 9.442 2.3314 0.0361 1.3718 38387TIP3 OH271734 1.693 4.883 2.414 0.0000 0.4322 -0.9507 38387TIP3 H171735 1.694 4.958 2.355 -0.7292 -1.2860 -3.3188 38387TIP3 H271736 1.600 4.871 2.437 0.1680 0.5342 -0.1962 38388TIP3 OH271737 6.898 10.442 1.306 0.3666 -0.1622 -0.1685 38388TIP3 H171738 6.983 10.412 1.338 -0.0359 1.2173 2.4836 38388TIP3 H271739 6.895 10.535 1.330 -1.3476 0.1853 -1.5096 38389TIP3 OH271740 5.292 10.635 11.641 0.6115 0.0013 -0.6208 38389TIP3 H171741 5.252 10.637 11.728 1.4702 -1.1861 -0.1707 38389TIP3 H271742 5.230 10.585 11.588 -0.3775 1.5279 -0.9763 38390TIP3 OH271743 9.281 5.692 12.773 -0.0624 -0.0842 -0.1551 38390TIP3 H171744 9.299 5.638 12.697 2.0275 0.7106 -0.3008 38390TIP3 H271745 9.341 5.659 12.841 -0.1034 0.8105 0.3377 38391TIP3 OH271746 7.811 10.415 12.422 0.1919 0.5804 -0.0217 38391TIP3 H171747 7.894 10.444 12.460 0.4592 0.3672 -0.4291 38391TIP3 H271748 7.832 10.330 12.382 -0.5669 -0.1690 1.1180 38392TIP3 OH271749 6.109 0.447 3.483 -0.5470 0.3508 -0.5369 38392TIP3 H171750 6.114 0.530 3.532 0.0082 0.3549 -0.5950 38392TIP3 H271751 6.030 0.456 3.430 0.0383 1.2804 -1.3105 38393TIP3 OH271752 2.047 10.989 3.394 -0.2939 0.1481 0.3081 38393TIP3 H171753 2.024 10.986 3.301 -0.3030 3.0600 0.1127 38393TIP3 H271754 1.981 11.046 3.433 -0.6486 -1.5191 2.2772 38394TIP3 OH271755 5.636 7.586 2.054 0.1160 -0.0244 -0.1105 38394TIP3 H171756 5.655 7.605 1.962 0.0301 -0.0376 -0.1311 38394TIP3 H271757 5.718 7.604 2.100 -0.1001 0.8746 -0.0651 38395TIP3 OH271758 3.319 7.655 10.690 -0.2759 -0.3033 -0.5799 38395TIP3 H171759 3.336 7.684 10.779 0.8859 1.5333 -1.3432 38395TIP3 H271760 3.228 7.624 10.692 -0.5236 0.4136 1.0570 38396TIP3 OH271761 3.277 5.627 11.733 -0.0761 0.2501 -0.3635 38396TIP3 H171762 3.256 5.714 11.769 -0.5139 -0.2674 0.6617 38396TIP3 H271763 3.224 5.567 11.784 1.3077 -0.7766 -0.0882 38397TIP3 OH271764 4.208 7.602 11.948 -0.9303 0.2752 0.4335 38397TIP3 H171765 4.120 7.572 11.972 -0.2933 -1.7121 0.4793 38397TIP3 H271766 4.255 7.522 11.927 0.3076 1.4682 -1.6024 38398TIP3 OH271767 7.739 11.890 10.425 0.0284 0.2100 -0.4364 38398TIP3 H171768 7.668 11.939 10.385 -0.6104 -2.3609 -2.8067 38398TIP3 H271769 7.725 11.799 10.396 2.2803 -1.0401 1.9122 38399TIP3 OH271770 2.134 2.123 10.498 0.2209 -0.5779 -0.4830 38399TIP3 H171771 2.104 2.213 10.482 2.5038 0.1281 -1.1414 38399TIP3 H271772 2.088 2.097 10.577 0.3389 1.6079 0.3859 38400TIP3 OH271773 11.060 4.803 2.918 0.7962 0.0993 -0.3871 38400TIP3 H171774 11.125 4.807 2.848 -0.0886 0.9499 -1.1808 38400TIP3 H271775 10.979 4.778 2.875 -0.3124 2.9166 -0.1280 38401TIP3 OH271776 5.878 2.630 10.351 0.3320 -0.6879 -0.2237 38401TIP3 H171777 5.927 2.594 10.276 2.0753 -0.7136 0.8580 38401TIP3 H271778 5.894 2.568 10.422 0.1692 0.2184 0.6307 38402TIP3 OH271779 0.421 3.959 11.020 0.4365 -0.3359 0.4514 38402TIP3 H171780 0.439 3.874 11.061 0.7184 -0.5791 -0.1642 38402TIP3 H271781 0.427 3.941 10.926 2.7975 0.8266 0.3002 38403TIP3 OH271782 1.393 0.646 3.124 -0.0875 -0.5108 -0.0385 38403TIP3 H171783 1.381 0.563 3.171 -0.7962 -0.5359 -0.2498 38403TIP3 H271784 1.353 0.631 3.038 -0.1361 0.0218 -0.1131 38404TIP3 OH271785 4.150 4.488 1.912 0.0420 -0.0794 -0.4723 38404TIP3 H171786 4.115 4.562 1.962 2.2692 1.1050 -0.5400 38404TIP3 H271787 4.228 4.523 1.869 1.5131 -2.6028 -0.0579 38405TIP3 OH271788 1.770 10.882 0.927 0.3138 -0.3058 -0.3206 38405TIP3 H171789 1.685 10.922 0.910 0.0921 -0.9910 -0.8787 38405TIP3 H271790 1.832 10.955 0.924 -0.2462 0.1897 0.0585 38406TIP3 OH271791 4.729 9.956 0.039 0.0189 0.1713 -0.0617 38406TIP3 H171792 4.701 9.907 0.116 -0.0928 1.3841 0.6936 38406TIP3 H271793 4.812 9.915 0.014 0.4791 0.2835 1.2066 38407TIP3 OH271794 6.335 7.909 12.832 -0.1655 -0.1121 -0.1076 38407TIP3 H171795 6.348 7.856 12.911 -0.0892 -0.1433 -0.1404 38407TIP3 H271796 6.358 7.998 12.858 -0.5642 -0.0446 0.0252 38408TIP3 OH271797 11.099 4.111 0.528 0.7470 -0.2046 -0.0645 38408TIP3 H171798 11.003 4.118 0.528 0.6153 -1.6304 -0.7027 38408TIP3 H271799 11.129 4.186 0.477 0.1111 1.3783 1.7556 38409TIP3 OH271800 5.634 10.993 12.969 -0.4756 -0.0271 0.0563 38409TIP3 H171801 5.724 11.025 12.961 -0.4513 -0.2816 -0.8207 38409TIP3 H271802 5.641 10.915 13.024 -0.2054 0.1317 0.2489 38410TIP3 OH271803 3.897 8.790 0.940 0.1718 -0.5623 0.2777 38410TIP3 H171804 3.925 8.845 1.013 0.2759 1.4785 -1.2005 38410TIP3 H271805 3.802 8.803 0.936 0.2417 -0.1703 -0.2863 38411TIP3 OH271806 8.796 2.204 1.295 -0.8678 0.4160 -0.1372 38411TIP3 H171807 8.721 2.256 1.264 -2.3177 -2.1006 -1.1638 38411TIP3 H271808 8.864 2.219 1.229 -1.2497 0.9887 -0.4150 38412TIP3 OH271809 9.305 5.350 2.503 0.5831 -0.3101 0.4144 38412TIP3 H171810 9.262 5.288 2.562 -0.4466 -1.5515 -1.5192 38412TIP3 H271811 9.391 5.311 2.487 0.8125 -0.0398 0.9680 38413TIP3 OH271812 3.111 9.538 1.748 -0.1038 -0.2900 0.0249 38413TIP3 H171813 3.116 9.543 1.652 -1.2615 -3.2285 -0.2922 38413TIP3 H271814 3.193 9.496 1.774 -0.4893 -0.9681 0.1518 38414TIP3 OH271815 0.858 6.253 1.751 0.1551 0.4830 -0.4190 38414TIP3 H171816 0.812 6.335 1.735 1.6889 1.9217 1.9142 38414TIP3 H271817 0.950 6.272 1.730 0.4350 -0.8651 -0.5355 38415TIP3 OH271818 4.925 6.218 1.699 0.8564 -0.4799 -0.2884 38415TIP3 H171819 4.837 6.184 1.717 1.5960 -1.8151 0.9938 38415TIP3 H271820 4.937 6.289 1.763 0.9288 -0.6839 -0.0752 38416TIP3 OH271821 2.152 1.139 3.102 1.1741 0.7155 -0.3963 38416TIP3 H171822 2.064 1.170 3.082 1.2539 2.3399 1.4738 38416TIP3 H271823 2.166 1.066 3.041 -1.4616 0.3607 -0.7136 38417TIP3 OH271824 2.574 3.591 0.546 0.1915 0.1046 0.7106 38417TIP3 H171825 2.574 3.683 0.574 0.3595 -0.2725 1.9698 38417TIP3 H271826 2.482 3.572 0.527 0.2652 0.7837 -0.4968 38418TIP3 OH271827 6.321 8.479 10.111 -0.5432 -0.2010 0.2983 38418TIP3 H171828 6.255 8.536 10.151 0.0201 0.9502 -0.3463 38418TIP3 H271829 6.297 8.391 10.138 -0.6965 0.4458 2.4155 38419TIP3 OH271830 3.777 6.458 9.957 -0.6112 -0.1831 -0.5208 38419TIP3 H171831 3.830 6.518 10.011 1.4405 -0.2687 -2.2769 38419TIP3 H271832 3.767 6.380 10.011 1.9833 -0.5492 -0.4596 38420TIP3 OH271833 0.428 9.417 2.053 -0.4887 -0.3629 0.8281 38420TIP3 H171834 0.438 9.322 2.065 0.2559 -0.2699 0.9884 38420TIP3 H271835 0.342 9.426 2.011 -0.9024 -1.0499 1.4832 38421TIP3 OH271836 0.355 8.317 4.032 -0.1438 0.5902 0.0158 38421TIP3 H171837 0.429 8.304 4.091 0.6440 -0.7092 -1.2009 38421TIP3 H271838 0.278 8.298 4.085 0.4881 0.4453 0.8957 38422TIP3 OH271839 3.315 1.884 1.326 -0.0942 -0.4410 0.2154 38422TIP3 H171840 3.281 1.803 1.364 -0.9789 1.1344 3.0934 38422TIP3 H271841 3.239 1.941 1.319 0.2774 -0.1291 -2.9288 38423TIP3 OH271842 6.534 4.844 2.201 -0.3656 0.4064 0.1488 38423TIP3 H171843 6.535 4.748 2.202 -1.0971 0.3799 2.1580 38423TIP3 H271844 6.596 4.867 2.131 -1.2363 -1.5072 -1.3527 38424TIP3 OH271845 8.147 9.463 9.820 -0.1989 -0.3451 0.3040 38424TIP3 H171846 8.231 9.417 9.814 1.0784 1.9957 -1.9071 38424TIP3 H271847 8.128 9.466 9.914 4.5347 2.7665 1.5225 38425TIP3 OH271848 10.485 6.031 10.117 -0.3579 0.6555 0.4211 38425TIP3 H171849 10.458 5.963 10.179 -0.0958 1.8520 1.9025 38425TIP3 H271850 10.555 5.990 10.066 0.3891 0.0597 1.8603 38426TIP3 OH271851 9.983 2.073 12.146 -0.8312 0.2486 -0.1822 38426TIP3 H171852 9.893 2.081 12.114 -0.5693 -0.8077 -1.2857 38426TIP3 H271853 10.030 2.033 12.072 0.4073 0.2543 0.5886 38427TIP3 OH271854 7.982 2.331 10.080 0.2230 -0.1805 0.0884 38427TIP3 H171855 8.012 2.392 10.147 -0.5215 0.4667 -0.1594 38427TIP3 H271856 7.947 2.256 10.129 0.5187 -0.1103 0.4051 38428TIP3 OH271857 10.093 0.588 12.574 0.8652 -0.0074 0.3279 38428TIP3 H171858 10.037 0.545 12.509 1.9045 -0.6670 -0.1510 38428TIP3 H271859 10.175 0.606 12.527 0.5754 2.2887 0.5864 38429TIP3 OH271860 7.283 1.557 9.189 0.2456 -0.2605 0.3928 38429TIP3 H171861 7.372 1.564 9.153 -0.1089 0.6292 -0.3521 38429TIP3 H271862 7.293 1.503 9.267 1.6616 0.8778 1.0528 38430TIP3 OH271863 1.030 0.076 2.749 -0.3954 -0.3686 -0.3970 38430TIP3 H171864 1.122 0.049 2.754 -0.1384 0.2187 -1.6367 38430TIP3 H271865 0.982 -0.007 2.744 0.3239 -0.7308 -3.1149 38431TIP3 OH271866 0.341 2.948 11.669 0.6684 -0.0254 -0.2057 38431TIP3 H171867 0.419 2.894 11.655 1.6138 1.2672 -0.1721 38431TIP3 H271868 0.321 2.937 11.762 -1.5376 -3.3022 -0.8742 38432TIP3 OH271869 1.944 10.746 11.580 -0.1554 0.1553 -0.2016 38432TIP3 H171870 1.897 10.823 11.612 0.1546 -0.0193 0.7193 38432TIP3 H271871 1.877 10.679 11.571 -0.0541 -0.2458 1.6016 38433TIP3 OH271872 9.986 3.520 12.614 -0.1322 0.1677 -0.0564 38433TIP3 H171873 9.933 3.476 12.547 0.3495 -0.1653 -0.2278 38433TIP3 H271874 10.063 3.464 12.624 -0.7759 -0.4664 1.7101 38434TIP3 OH271875 7.201 4.625 11.215 -0.4349 -0.6531 -0.1811 38434TIP3 H171876 7.181 4.578 11.295 -2.5658 -0.0524 -0.2846 38434TIP3 H271877 7.243 4.561 11.158 0.6750 -1.2091 1.2097 38435TIP3 OH271878 4.953 8.580 2.129 -0.5710 -0.2046 -0.1012 38435TIP3 H171879 4.874 8.528 2.115 -1.1205 0.3438 0.9004 38435TIP3 H271880 5.025 8.520 2.108 -1.2480 -0.6056 -1.3348 38436TIP3 OH271881 9.741 11.800 12.920 -0.0488 -0.0597 -0.3998 38436TIP3 H171882 9.811 11.821 12.982 0.2867 0.3023 -0.8975 38436TIP3 H271883 9.675 11.754 12.973 0.7821 -0.8564 -0.0249 38437TIP3 OH271884 5.831 10.341 10.291 0.1219 0.3241 0.1745 38437TIP3 H171885 5.921 10.376 10.284 0.6087 -0.8920 0.1654 38437TIP3 H271886 5.815 10.300 10.206 0.3736 -1.3240 0.8872 38438TIP3 OH271887 6.038 10.256 3.046 -0.5709 0.1398 -0.0437 38438TIP3 H171888 5.946 10.251 3.021 -0.4279 0.4379 -0.6577 38438TIP3 H271889 6.057 10.170 3.084 -0.6804 -0.5376 -1.4565 38439TIP3 OH271890 1.253 1.743 1.862 0.2165 -0.8190 1.1215 38439TIP3 H171891 1.313 1.734 1.937 0.3137 -0.1860 1.1275 38439TIP3 H271892 1.181 1.795 1.896 -0.8411 -2.3896 1.3908 38440TIP3 OH271893 1.236 9.138 12.695 -0.4183 0.0123 -0.4157 38440TIP3 H171894 1.311 9.086 12.665 0.7193 0.8174 0.8816 38440TIP3 H271895 1.268 9.228 12.695 -0.8571 0.2237 1.5711 38441TIP3 OH271896 0.751 5.318 13.025 0.6088 -0.2620 -0.0244 38441TIP3 H171897 0.730 5.368 12.947 -0.5088 -0.6915 -0.0155 38441TIP3 H271898 0.834 5.274 13.004 0.8785 0.4815 -0.5419 38442TIP3 OH271899 6.327 10.389 1.585 -0.5549 0.1562 0.0337 38442TIP3 H171900 6.318 10.429 1.672 -0.3431 -1.1761 0.6889 38442TIP3 H271901 6.367 10.304 1.602 0.4612 0.2996 -1.4830 38443TIP3 OH271902 1.906 4.263 2.411 -0.2091 -0.6023 -0.0317 38443TIP3 H171903 1.828 4.303 2.449 -1.1785 -1.5395 -0.9852 38443TIP3 H271904 1.944 4.212 2.483 0.9147 1.7603 1.1291 38444TIP3 OH271905 6.540 5.251 10.781 0.0532 -0.3047 -0.1076 38444TIP3 H171906 6.543 5.283 10.871 1.0787 -0.5205 -0.0575 38444TIP3 H271907 6.528 5.157 10.789 -0.5137 -0.2474 -0.2184 38445TIP3 OH271908 4.808 5.966 9.224 0.0121 0.1355 -0.3142 38445TIP3 H171909 4.749 5.898 9.257 -0.0250 1.2093 2.0186 38445TIP3 H271910 4.822 5.943 9.132 -0.1508 -2.8983 0.3226 38446TIP3 OH271911 0.869 10.526 1.247 0.2678 -0.7808 -0.1487 38446TIP3 H171912 0.940 10.526 1.184 0.4372 -2.5083 -0.0052 38446TIP3 H271913 0.792 10.551 1.197 0.2502 -2.8931 -1.2738 38447TIP3 OH271914 1.514 0.883 1.691 0.5391 -0.2123 -0.2071 38447TIP3 H171915 1.563 0.842 1.762 -1.4980 -0.9419 0.8606 38447TIP3 H271916 1.506 0.814 1.624 -2.0353 -1.4237 1.1728 38448TIP3 OH271917 9.484 3.658 8.155 0.0798 -0.1548 0.7269 38448TIP3 H171918 9.441 3.624 8.077 -0.0549 -1.6538 1.4225 38448TIP3 H271919 9.570 3.617 8.155 0.6637 1.0395 0.5602 38449TIP3 OH271920 3.455 1.585 9.569 0.4012 0.2048 -0.4393 38449TIP3 H171921 3.435 1.605 9.660 -3.0969 -0.0745 -1.0092 38449TIP3 H271922 3.518 1.653 9.543 -0.8876 2.2043 1.3306 38450TIP3 OH271923 10.255 11.295 11.098 0.0271 0.0080 -0.2711 38450TIP3 H171924 10.289 11.305 11.009 3.1071 2.2202 0.9498 38450TIP3 H271925 10.213 11.379 11.116 -0.5351 -0.4111 0.4117 38451TIP3 OH271926 5.201 2.012 9.980 0.4723 0.6156 0.0187 38451TIP3 H171927 5.129 2.068 9.950 -1.6563 -1.6607 0.5044 38451TIP3 H271928 5.190 1.931 9.930 1.1471 -0.6958 1.8988 38452TIP3 OH271929 5.408 10.837 2.379 -0.8322 -0.1491 -0.1600 38452TIP3 H171930 5.318 10.809 2.393 -1.1556 0.5284 -0.8349 38452TIP3 H271931 5.413 10.923 2.419 -0.1274 -0.7015 0.9877 38453TIP3 OH271932 7.356 5.120 0.224 -0.3324 -0.3722 0.2402 38453TIP3 H171933 7.409 5.095 0.149 -0.1974 0.3702 0.0797 38453TIP3 H271934 7.418 5.159 0.286 -0.2742 -1.8487 1.1706 38454TIP3 OH271935 8.654 0.683 11.519 0.1196 0.3731 0.4326 38454TIP3 H171936 8.630 0.717 11.606 0.1529 -0.6517 0.8556 38454TIP3 H271937 8.639 0.589 11.526 -0.6796 0.3740 -0.9475 38455TIP3 OH271938 7.193 2.497 9.315 -0.3208 -0.3204 -0.3289 38455TIP3 H171939 7.248 2.453 9.380 0.0018 -0.7638 -0.8953 38455TIP3 H271940 7.103 2.475 9.342 -0.1938 -0.4528 -0.0038 38456TIP3 OH271941 0.423 11.738 11.125 -0.1946 0.1093 -0.1980 38456TIP3 H171942 0.508 11.700 11.106 0.1070 1.7758 -2.4801 38456TIP3 H271943 0.405 11.711 11.215 1.2799 -2.8960 -0.6774 38457TIP3 OH271944 4.063 7.377 4.284 -0.3154 0.1021 -0.3662 38457TIP3 H171945 4.057 7.429 4.364 1.7479 0.3695 -0.3309 38457TIP3 H271946 4.156 7.379 4.261 -0.6168 -1.3006 -1.8948 38458TIP3 OH271947 2.460 5.775 0.602 0.0671 0.4704 -0.3740 38458TIP3 H171948 2.503 5.854 0.636 -0.4177 1.7597 -2.5942 38458TIP3 H271949 2.382 5.765 0.657 -0.6346 2.4217 -0.9334 38459TIP3 OH271950 3.994 10.518 12.155 -0.5402 -0.3973 -0.3644 38459TIP3 H171951 3.933 10.587 12.179 0.5073 0.4456 -0.0455 38459TIP3 H271952 4.003 10.465 12.234 -1.0100 -0.6537 -0.4780 38460TIP3 OH271953 10.498 10.305 1.736 -0.0550 0.1375 -0.5807 38460TIP3 H171954 10.444 10.265 1.803 1.7663 0.8523 1.4394 38460TIP3 H271955 10.476 10.258 1.656 -0.7433 -2.2674 0.9221 38461TIP3 OH271956 9.702 9.045 4.765 0.5015 0.2743 -0.7999 38461TIP3 H171957 9.719 8.951 4.764 3.3303 0.6707 0.4605 38461TIP3 H271958 9.737 9.077 4.682 1.6023 0.4368 -0.3024 38462TIP3 OH271959 3.669 7.844 3.995 0.1924 -0.2681 0.2232 38462TIP3 H171960 3.638 7.926 4.033 -0.3684 -0.0925 -0.5891 38462TIP3 H271961 3.695 7.868 3.906 2.2684 -0.4966 0.7219 38463TIP3 OH271962 0.564 1.895 12.188 0.9712 -0.3267 0.1398 38463TIP3 H171963 0.623 1.945 12.132 1.0455 0.1613 0.6409 38463TIP3 H271964 0.557 1.810 12.145 1.1559 -0.0189 -0.5160 38464TIP3 OH271965 10.610 1.763 4.739 0.3781 0.0778 0.2844 38464TIP3 H171966 10.602 1.673 4.771 -1.1012 1.3677 4.0980 38464TIP3 H271967 10.689 1.797 4.782 0.8842 0.6767 -1.0568 38465TIP3 OH271968 4.482 11.290 1.621 0.1488 -0.2322 -0.4275 38465TIP3 H171969 4.498 11.382 1.597 -1.5335 -0.0077 -0.8248 38465TIP3 H271970 4.457 11.248 1.539 -1.3384 -0.4862 0.1230 38466TIP3 OH271971 10.483 10.840 9.847 0.0769 -1.0304 -0.2813 38466TIP3 H171972 10.561 10.804 9.889 1.4140 0.2145 -1.5904 38466TIP3 H271973 10.462 10.778 9.777 2.0840 0.3248 -2.2196 38467TIP3 OH271974 8.114 4.620 1.506 0.1469 0.6549 -0.0437 38467TIP3 H171975 8.204 4.623 1.476 -0.3824 0.8359 -1.7163 38467TIP3 H271976 8.077 4.705 1.484 -1.4115 -0.5912 -2.8676 38468TIP3 OH271977 1.516 11.520 9.076 -0.8207 -0.0855 0.2747 38468TIP3 H171978 1.441 11.562 9.119 -0.6324 2.0875 -1.3176 38468TIP3 H271979 1.495 11.524 8.983 -0.1465 -2.4374 -0.0279 38469TIP3 OH271980 9.300 2.717 11.250 -0.2123 -0.2742 0.1234 38469TIP3 H171981 9.272 2.722 11.341 -0.8775 -0.7063 -0.0481 38469TIP3 H271982 9.391 2.748 11.251 -0.5985 0.9134 0.7391 38470TIP3 OH271983 11.594 5.766 12.792 0.0915 -0.0501 -0.0832 38470TIP3 H171984 11.551 5.709 12.856 0.8086 1.5629 1.9053 38470TIP3 H271985 11.576 5.723 12.708 -1.1137 -2.0997 1.1183 38471TIP3 OH271986 4.340 5.726 0.088 0.4454 0.4435 -0.1576 38471TIP3 H171987 4.396 5.734 0.012 1.4366 -2.0552 0.2307 38471TIP3 H271988 4.280 5.655 0.067 1.4449 -1.0563 1.7291 38472TIP3 OH271989 0.630 10.688 3.264 0.2008 -0.2336 -0.7036 38472TIP3 H171990 0.699 10.628 3.292 -1.2589 -2.1237 -0.9858 38472TIP3 H271991 0.558 10.672 3.325 0.1996 2.2622 0.0742 38473TIP3 OH271992 5.961 5.768 3.007 0.0745 0.1422 0.0662 38473TIP3 H171993 5.892 5.814 2.959 -1.6290 -2.8745 -0.6277 38473TIP3 H271994 6.019 5.838 3.039 -2.7962 2.7769 -0.0289 38474TIP3 OH271995 3.803 4.107 0.123 -0.1277 0.2568 0.1408 38474TIP3 H171996 3.740 4.059 0.069 -1.1181 -0.2493 1.6898 38474TIP3 H271997 3.881 4.051 0.124 -0.8624 -0.7872 0.9695 38475TIP3 OH271998 5.563 10.314 12.737 0.1125 -0.4807 0.3718 38475TIP3 H171999 5.627 10.360 12.790 -0.1283 0.8267 -0.4371 38475TIP3 H272000 5.602 10.228 12.721 1.3605 0.0545 0.4643 38476TIP3 OH272001 9.493 11.443 0.030 -0.2306 -0.5241 -0.4297 38476TIP3 H172002 9.429 11.511 0.052 -0.6387 0.2563 -3.5598 38476TIP3 H272003 9.569 11.463 0.084 -1.9931 -0.5681 2.2853 38477TIP3 OH272004 11.584 3.985 12.034 0.0640 0.0021 0.6444 38477TIP3 H172005 11.661 3.939 11.999 0.0522 0.0982 0.4887 38477TIP3 H272006 11.510 3.944 11.990 0.0545 0.1845 0.4864 38478TIP3 OH272007 4.647 8.080 4.214 -0.5411 0.5807 0.5875 38478TIP3 H172008 4.699 8.013 4.171 -0.6654 0.3488 0.7963 38478TIP3 H272009 4.574 8.033 4.253 -0.2841 0.7497 1.2891 38479TIP3 OH272010 2.548 8.623 8.946 0.3869 -0.1069 0.2734 38479TIP3 H172011 2.607 8.664 8.883 -1.1071 -0.1454 -1.2293 38479TIP3 H272012 2.507 8.696 8.993 2.2397 -0.0951 1.9924 38480TIP3 OH272013 2.734 9.878 9.534 0.6733 -0.5149 -0.8055 38480TIP3 H172014 2.676 9.943 9.575 0.8582 -0.5106 -0.5480 38480TIP3 H272015 2.705 9.875 9.443 0.8686 0.1681 -0.8992 38481TIP3 OH272016 3.237 5.379 1.107 0.3838 -0.1373 0.0652 38481TIP3 H172017 3.305 5.311 1.105 1.9655 1.3574 -2.1323 38481TIP3 H272018 3.218 5.391 1.200 0.3391 -3.2208 0.5721 38482TIP3 OH272019 7.255 5.567 12.853 -0.6197 0.3851 0.2017 38482TIP3 H172020 7.190 5.501 12.831 -0.1734 -0.1197 0.3649 38482TIP3 H272021 7.250 5.631 12.781 -1.6158 0.6131 0.4536 38483TIP3 OH272022 9.324 3.844 10.985 -0.6713 0.0441 -0.0841 38483TIP3 H172023 9.416 3.869 10.994 -0.7736 0.4850 -0.2550 38483TIP3 H272024 9.301 3.809 11.071 0.0731 -1.5042 -0.4684 38484TIP3 OH272025 5.211 0.372 3.159 0.4986 -0.3874 -0.6684 38484TIP3 H172026 5.116 0.364 3.150 0.4869 -1.3326 0.0011 38484TIP3 H272027 5.238 0.286 3.193 1.6100 -0.1790 -0.9934 38485TIP3 OH272028 8.491 11.159 4.890 0.1743 0.1449 -0.3961 38485TIP3 H172029 8.430 11.182 4.820 -2.7237 -1.5247 1.3436 38485TIP3 H272030 8.521 11.071 4.868 0.8595 0.4077 -0.5295 38486TIP3 OH272031 10.736 5.227 2.717 0.2794 -0.3210 -0.5254 38486TIP3 H172032 10.735 5.146 2.666 0.8846 -1.5159 1.2416 38486TIP3 H272033 10.813 5.217 2.774 -0.7839 0.5648 1.1308 38487TIP3 OH272034 5.618 9.615 1.999 0.4937 -0.2355 0.1330 38487TIP3 H172035 5.583 9.538 1.954 -1.5304 1.2666 -0.9782 38487TIP3 H272036 5.617 9.590 2.092 -1.0964 -1.2126 -0.1111 38488TIP3 OH272037 2.979 5.904 1.700 0.0264 -0.4867 0.1125 38488TIP3 H172038 2.971 5.811 1.676 -1.1146 -0.0892 -1.1757 38488TIP3 H272039 3.071 5.924 1.683 0.2667 -1.3474 0.3062 38489TIP3 OH272040 8.852 10.804 10.900 0.1876 -0.2949 -0.2359 38489TIP3 H172041 8.830 10.775 10.812 -1.8323 0.3707 -0.0261 38489TIP3 H272042 8.767 10.811 10.944 0.9122 1.7575 0.9904 38490TIP3 OH272043 4.044 4.674 3.301 -0.0957 0.3394 0.1228 38490TIP3 H172044 4.072 4.729 3.374 1.4315 -1.2831 0.8502 38490TIP3 H272045 4.121 4.666 3.245 -1.2452 1.5875 -1.7697 38491TIP3 OH272046 11.745 8.126 4.401 -0.6132 -0.4185 -0.1908 38491TIP3 H172047 11.774 8.038 4.376 -2.5158 -0.5994 -2.0209 38491TIP3 H272048 11.661 8.112 4.445 -0.0694 0.3864 1.1637 38492TIP3 OH272049 6.793 1.708 1.110 -0.0530 0.0426 -0.0413 38492TIP3 H172050 6.807 1.614 1.111 1.9744 0.2734 -1.1446 38492TIP3 H272051 6.770 1.730 1.200 0.8284 -1.3260 0.5506 38493TIP3 OH272052 5.961 7.588 11.154 0.0479 -0.7732 0.3572 38493TIP3 H172053 6.021 7.661 11.170 -1.7799 0.4709 2.1046 38493TIP3 H272054 5.969 7.570 11.060 0.8331 1.4506 -0.0642 38494TIP3 OH272055 10.730 2.873 1.091 -0.9370 -0.1703 -0.2057 38494TIP3 H172056 10.714 2.962 1.062 2.2741 0.0641 -1.7205 38494TIP3 H272057 10.736 2.879 1.187 3.7806 2.3793 -0.3697 38495TIP3 OH272058 2.839 11.682 4.536 0.3122 0.0419 0.1654 38495TIP3 H172059 2.765 11.660 4.592 1.3277 -1.5475 0.9591 38495TIP3 H272060 2.852 11.776 4.549 -1.2117 0.2333 0.4283 38496TIP3 OH272061 10.848 2.938 0.319 -0.9760 -0.2415 -0.1950 38496TIP3 H172062 10.756 2.913 0.307 -0.6744 -0.4847 -2.3366 38496TIP3 H272063 10.844 3.027 0.356 -2.0594 -0.2901 -0.1657 38497TIP3 OH272064 11.651 2.118 4.147 -0.0055 -0.2460 -0.5096 38497TIP3 H172065 11.581 2.183 4.145 -0.8120 -1.0569 0.3799 38497TIP3 H272066 11.607 2.034 4.158 1.1353 -0.6014 2.2434 38498TIP3 OH272067 2.835 3.255 12.122 0.2174 0.4422 0.3140 38498TIP3 H172068 2.913 3.207 12.094 -0.2080 0.5483 -1.1347 38498TIP3 H272069 2.776 3.187 12.155 1.0662 0.4066 1.8541 38499TIP3 OH272070 8.334 4.678 12.192 0.1595 -0.1877 -0.4859 38499TIP3 H172071 8.300 4.593 12.221 -1.5483 0.4486 -0.5250 38499TIP3 H272072 8.258 4.724 12.157 0.6629 2.0294 1.0959 38500TIP3 OH272073 7.385 0.692 1.977 0.2707 -0.0665 -0.2227 38500TIP3 H172074 7.350 0.646 2.054 0.2724 1.0456 0.4647 38500TIP3 H272075 7.471 0.723 2.005 0.3210 0.2464 -0.7195 38501TIP3 OH272076 9.185 2.753 10.969 0.0260 -0.1471 -0.1517 38501TIP3 H172077 9.226 2.755 11.055 2.3061 0.3815 -1.1895 38501TIP3 H272078 9.240 2.696 10.916 -1.6964 -0.9982 -1.1364 38502TIP3 OH272079 9.639 9.304 12.210 -1.1794 0.5015 -0.5039 38502TIP3 H172080 9.558 9.281 12.256 -0.1650 2.1371 2.3882 38502TIP3 H272081 9.689 9.222 12.209 -0.9354 0.5289 2.1838 38503TIP3 OH272082 9.521 4.762 8.805 0.0663 0.0886 -0.1110 38503TIP3 H172083 9.465 4.789 8.733 0.9343 0.1675 -0.7690 38503TIP3 H272084 9.491 4.674 8.827 0.9132 -0.6524 -1.7412 38504TIP3 OH272085 7.788 10.658 2.074 -0.7215 0.0433 -0.5271 38504TIP3 H172086 7.810 10.745 2.041 1.4455 -0.0179 0.5857 38504TIP3 H272087 7.700 10.669 2.111 -0.0206 2.1126 0.7153 38505TIP3 OH272088 4.386 11.082 0.374 0.0338 0.1710 0.1227 38505TIP3 H172089 4.361 11.165 0.333 0.5813 1.2438 1.8129 38505TIP3 H272090 4.304 11.043 0.403 -0.2546 -0.0518 -0.9633 38506TIP3 OH272091 7.449 1.978 11.270 0.1089 0.0477 -0.2904 38506TIP3 H172092 7.504 2.043 11.313 -1.6266 0.4377 1.4879 38506TIP3 H272093 7.504 1.900 11.264 0.8702 0.3940 1.4977 38507TIP3 OH272094 3.768 4.867 2.488 -0.1185 0.2322 0.3575 38507TIP3 H172095 3.686 4.860 2.440 -0.0116 -2.0261 0.3883 38507TIP3 H272096 3.812 4.942 2.450 -1.2206 0.1186 -1.2224 38508TIP3 OH272097 2.310 6.746 9.497 -0.3894 0.4089 -0.0769 38508TIP3 H172098 2.288 6.729 9.406 -0.3927 -0.8414 0.1454 38508TIP3 H272099 2.226 6.765 9.539 -0.3425 1.4175 -0.3985 38509TIP3 OH272100 4.712 10.872 8.455 0.3511 -0.3371 0.1050 38509TIP3 H172101 4.743 10.841 8.369 0.4023 1.0460 -0.3939 38509TIP3 H272102 4.775 10.940 8.480 -0.0282 -0.2907 0.9575 38510TIP3 OH272103 5.177 4.117 1.422 -0.0337 0.2429 0.7901 38510TIP3 H172104 5.115 4.091 1.354 0.3936 1.3669 -0.0574 38510TIP3 H272105 5.127 4.175 1.479 -0.4933 -0.9831 1.6704 38511TIP3 OH272106 6.776 9.304 1.623 0.0559 0.0589 0.6142 38511TIP3 H172107 6.833 9.269 1.691 1.8547 0.3195 -0.6738 38511TIP3 H272108 6.779 9.398 1.635 -0.1496 0.0721 0.5675 38512TIP3 OH272109 3.123 4.124 9.345 0.2427 0.4029 -0.1967 38512TIP3 H172110 3.079 4.158 9.422 0.1669 0.1993 -0.1497 38512TIP3 H272111 3.103 4.030 9.345 -2.3321 0.8300 -2.1091 38513TIP3 OH272112 3.616 0.175 3.823 -0.9868 0.3010 -0.0018 38513TIP3 H172113 3.646 0.225 3.748 0.5598 0.4601 0.6881 38513TIP3 H272114 3.521 0.190 3.826 -0.8455 1.5180 -1.0122 38514TIP3 OH272115 10.179 9.589 1.205 0.2087 0.1227 0.0151 38514TIP3 H172116 10.156 9.646 1.279 -0.7305 1.9195 -1.5649 38514TIP3 H272117 10.273 9.578 1.213 0.5731 2.5372 0.0448 38515TIP3 OH272118 11.280 4.748 11.937 0.4455 -0.1759 0.0669 38515TIP3 H172119 11.243 4.836 11.936 1.1834 0.1565 0.5621 38515TIP3 H272120 11.333 4.746 12.018 1.0816 -0.7936 -0.3537 38516TIP3 OH272121 7.977 0.193 8.794 0.2033 0.2539 -0.1341 38516TIP3 H172122 7.980 0.098 8.804 -0.8896 0.1931 -0.2734 38516TIP3 H272123 7.906 0.208 8.731 -0.2857 1.1971 0.6224 38517TIP3 OH272124 6.557 9.710 4.716 -0.2718 0.4966 0.1089 38517TIP3 H172125 6.573 9.629 4.765 -1.1779 0.6964 0.7447 38517TIP3 H272126 6.640 9.726 4.670 0.0995 -0.4937 0.4000 38518TIP3 OH272127 10.551 3.521 9.849 0.1554 0.4926 0.1629 38518TIP3 H172128 10.502 3.480 9.920 0.9323 3.4445 2.6354 38518TIP3 H272129 10.530 3.614 9.856 0.7664 0.9892 -3.1539 38519TIP3 OH272130 1.547 1.458 12.036 -0.2016 0.0366 -0.2304 38519TIP3 H172131 1.588 1.453 11.950 -2.5396 1.8988 -1.5868 38519TIP3 H272132 1.618 1.487 12.094 1.3038 -0.7361 -1.5995 38520TIP3 OH272133 1.289 11.459 12.442 -0.2607 0.0087 -0.1740 38520TIP3 H172134 1.289 11.549 12.409 -2.4733 -0.0684 -0.5352 38520TIP3 H272135 1.356 11.459 12.510 0.6324 1.5885 -0.9705 38521TIP3 OH272136 8.779 11.300 2.409 0.3568 0.0073 0.1464 38521TIP3 H172137 8.711 11.276 2.471 0.2640 0.4350 0.2149 38521TIP3 H272138 8.732 11.329 2.331 0.4317 1.1593 0.5090 38522TIP3 OH272139 3.030 5.728 9.276 -0.3584 -0.0874 -0.5114 38522TIP3 H172140 2.997 5.642 9.252 -1.4910 0.5488 -1.3044 38522TIP3 H272141 3.038 5.775 9.194 -0.0200 0.6645 -0.0603 38523TIP3 OH272142 4.211 0.484 2.174 0.6662 0.7885 -0.2362 38523TIP3 H172143 4.278 0.512 2.112 1.3338 0.6393 0.4095 38523TIP3 H272144 4.237 0.396 2.200 -1.0742 -0.2718 -1.7668 38524TIP3 OH272145 3.551 0.963 0.145 0.1239 -0.0139 0.4092 38524TIP3 H172146 3.467 0.948 0.103 0.3620 -1.7354 0.4812 38524TIP3 H272147 3.615 0.963 0.074 0.2597 -0.5951 0.5220 38525TIP3 OH272148 2.619 11.834 1.721 0.4137 0.2263 -0.1499 38525TIP3 H172149 2.557 11.813 1.792 -0.6467 0.1787 -1.0622 38525TIP3 H272150 2.574 11.806 1.641 1.3209 0.8801 -0.9053 38526TIP3 OH272151 7.360 1.851 9.041 0.1576 -0.3942 -0.2964 38526TIP3 H172152 7.299 1.888 8.978 0.2359 -1.3143 -0.9394 38526TIP3 H272153 7.370 1.760 9.014 0.9280 -0.5593 0.4849 38527TIP3 OH272154 1.425 11.074 10.430 -0.5472 0.0458 0.2188 38527TIP3 H172155 1.361 11.044 10.365 -0.4460 1.0573 -0.3803 38527TIP3 H272156 1.431 11.003 10.493 0.5177 -1.7128 -1.7123 38528TIP3 OH272157 7.900 5.965 9.962 -0.1247 -0.1761 0.0002 38528TIP3 H172158 7.954 5.888 9.975 0.4791 0.2765 0.2556 38528TIP3 H272159 7.927 6.025 10.032 1.2280 1.2599 -1.6532 38529TIP3 OH272160 2.474 1.208 0.981 -0.7087 0.1699 0.3642 38529TIP3 H172161 2.496 1.124 0.942 0.6293 0.9403 -0.6430 38529TIP3 H272162 2.383 1.199 1.009 -1.0130 -1.1547 -0.9442 38530TIP3 OH272163 5.948 6.084 3.688 -0.1352 0.1532 -0.3760 38530TIP3 H172164 5.903 6.026 3.626 1.1272 0.0208 -1.1961 38530TIP3 H272165 6.030 6.039 3.709 -0.6549 0.0485 1.6591 38531TIP3 OH272166 8.871 11.507 2.786 0.6925 0.0276 0.4074 38531TIP3 H172167 8.819 11.546 2.716 -0.5947 1.2049 1.9452 38531TIP3 H272168 8.839 11.417 2.792 -0.1977 0.3351 0.4139 38532TIP3 OH272169 4.353 7.220 0.968 0.1824 -0.2387 -0.0373 38532TIP3 H172170 4.381 7.305 0.933 1.6881 -0.6548 0.0831 38532TIP3 H272171 4.258 7.222 0.962 0.2589 0.7742 -1.6687 38533TIP3 OH272172 6.056 7.747 2.458 0.1631 0.0962 0.3399 38533TIP3 H172173 6.147 7.754 2.488 0.2240 -0.2767 0.2446 38533TIP3 H272174 6.056 7.790 2.372 0.0630 0.8496 0.7075 38534TIP3 OH272175 3.860 0.473 9.036 -1.1066 -0.3329 0.3483 38534TIP3 H172176 3.914 0.514 9.105 -0.2328 0.8268 -0.9714 38534TIP3 H272177 3.817 0.547 8.993 -1.5195 -1.0308 -0.4404 38535TIP3 OH272178 0.732 1.327 0.300 0.2346 0.4533 -0.2316 38535TIP3 H172179 0.694 1.412 0.280 0.0138 0.2574 -0.6480 38535TIP3 H272180 0.719 1.317 0.395 -0.2410 0.6378 -0.2754 38536TIP3 OH272181 6.452 0.744 9.450 0.0825 -0.1702 -0.0680 38536TIP3 H172182 6.403 0.825 9.434 2.1928 1.2795 0.3057 38536TIP3 H272183 6.401 0.698 9.517 -0.8980 1.1404 0.1225 38537TIP3 OH272184 4.070 8.269 10.750 -0.0515 -0.1188 0.1797 38537TIP3 H172185 4.155 8.310 10.766 0.0549 -0.2731 0.0240 38537TIP3 H272186 4.092 8.182 10.716 -0.2695 0.1595 -0.6814 38538TIP3 OH272187 11.423 5.844 1.861 -0.4719 0.0716 -0.2267 38538TIP3 H172188 11.339 5.800 1.850 -1.0360 0.7763 1.0697 38538TIP3 H272189 11.401 5.935 1.879 0.6645 0.8298 -2.3278 38539TIP3 OH272190 5.597 5.166 2.369 0.5607 0.4803 0.0261 38539TIP3 H172191 5.599 5.246 2.316 0.1696 -0.1908 -1.0305 38539TIP3 H272192 5.688 5.148 2.390 0.6803 1.0095 -0.0252 38540TIP3 OH272193 6.993 4.877 11.819 -0.2266 -0.2303 0.5250 38540TIP3 H172194 7.087 4.897 11.817 -0.5650 1.7312 1.4482 38540TIP3 H272195 6.981 4.814 11.749 1.2231 2.2250 -2.1827 38541TIP3 OH272196 8.918 6.554 10.019 0.1886 -0.2227 0.1912 38541TIP3 H172197 8.891 6.535 9.930 -0.0493 -0.2453 0.2689 38541TIP3 H272198 8.852 6.513 10.074 0.6336 -0.6924 0.3879 38542TIP3 OH272199 0.530 5.663 0.758 -0.1464 0.2407 -0.1063 38542TIP3 H172200 0.553 5.658 0.851 -0.1316 -0.0918 -0.1251 38542TIP3 H272201 0.518 5.571 0.732 0.7979 0.2636 -0.6724 38543TIP3 OH272202 1.479 10.548 11.041 0.4235 -0.1949 -0.4194 38543TIP3 H172203 1.543 10.504 11.098 0.5707 -0.8088 -1.0404 38543TIP3 H272204 1.522 10.629 11.014 0.3022 0.1649 0.4358 38544TIP3 OH272205 7.852 6.121 9.311 0.0963 -0.2363 -0.1740 38544TIP3 H172206 7.903 6.051 9.353 -0.1977 -0.2035 0.2442 38544TIP3 H272207 7.776 6.132 9.368 0.3656 0.7336 0.0139 38545TIP3 OH272208 9.165 2.875 3.880 0.1261 -0.2292 0.0533 38545TIP3 H172209 9.088 2.895 3.826 -0.0897 0.2037 0.5146 38545TIP3 H272210 9.206 2.961 3.894 -0.7098 -0.0988 1.9173 38546TIP3 OH272211 1.697 2.293 0.765 0.3741 0.3696 -0.2761 38546TIP3 H172212 1.626 2.307 0.827 0.5599 0.0473 0.0136 38546TIP3 H272213 1.655 2.252 0.689 0.0978 1.0405 -0.4901 38547TIP3 OH272214 5.093 6.126 2.217 -0.0622 0.2798 -0.1720 38547TIP3 H172215 5.188 6.135 2.224 -0.0093 0.3483 -0.9353 38547TIP3 H272216 5.079 6.078 2.136 -0.6555 -0.3631 0.2998 38548TIP3 OH272217 10.881 2.697 3.354 -0.4550 -0.4801 0.1472 38548TIP3 H172218 10.932 2.642 3.413 0.0150 -1.6724 -1.3253 38548TIP3 H272219 10.830 2.636 3.302 -0.6148 0.5296 -0.9177 38549TIP3 OH272220 1.545 5.958 1.163 0.3688 -0.2506 -0.2551 38549TIP3 H172221 1.507 5.884 1.117 -0.9460 -0.0882 0.5175 38549TIP3 H272222 1.510 6.035 1.119 2.4772 -0.0095 -1.6715 38550TIP3 OH272223 6.884 5.170 11.723 -1.0058 0.3474 -0.4424 38550TIP3 H172224 6.978 5.150 11.730 -0.7976 0.7002 -1.9230 38550TIP3 H272225 6.842 5.110 11.784 -0.0428 -1.6977 -1.6843 38551TIP3 OH272226 0.619 4.452 12.747 0.5775 -0.3473 -0.9522 38551TIP3 H172227 0.528 4.449 12.775 1.2015 -2.3822 1.0780 38551TIP3 H272228 0.645 4.544 12.759 -0.9499 0.0860 -0.7842 38552TIP3 OH272229 7.344 7.225 2.091 0.3193 0.6160 0.1500 38552TIP3 H172230 7.401 7.159 2.049 0.1760 0.6375 -0.0803 38552TIP3 H272231 7.256 7.190 2.080 0.2205 0.9791 -0.2087 38553TIP3 OH272232 2.540 5.925 11.321 -0.3414 -0.5366 0.5762 38553TIP3 H172233 2.491 5.891 11.396 0.5896 1.1735 2.0387 38553TIP3 H272234 2.632 5.913 11.345 -0.0243 0.2073 -0.2107 38554TIP3 OH272235 1.770 6.196 3.091 0.0647 0.3244 -0.1993 38554TIP3 H172236 1.859 6.179 3.059 0.6219 -1.7164 2.1596 38554TIP3 H272237 1.776 6.280 3.137 0.4304 0.8249 -1.1381 38555TIP3 OH272238 0.603 5.659 1.043 -0.2880 0.2752 -0.5970 38555TIP3 H172239 0.597 5.728 1.109 0.5056 1.1685 -1.4273 38555TIP3 H272240 0.516 5.620 1.041 0.1576 -1.1525 2.3977 38556TIP3 OH272241 8.964 10.689 9.561 0.2832 0.2226 -0.0038 38556TIP3 H172242 8.977 10.680 9.655 3.6839 0.3035 -0.3449 38556TIP3 H272243 9.007 10.772 9.539 0.1448 -0.1331 -1.7409 38557TIP3 OH272244 6.611 3.118 3.695 -0.3643 0.2899 0.2426 38557TIP3 H172245 6.564 3.038 3.720 -1.0425 0.5946 -0.0133 38557TIP3 H272246 6.609 3.172 3.774 -1.4263 0.7478 -0.0724 38558TIP3 OH272247 3.933 3.446 8.514 -0.0483 -0.2073 0.1411 38558TIP3 H172248 3.890 3.426 8.597 -0.3580 2.1111 0.6212 38558TIP3 H272249 4.021 3.409 8.522 -0.0127 0.1474 1.6031 38559TIP3 OH272250 3.747 9.981 9.275 0.2334 0.5232 0.1648 38559TIP3 H172251 3.822 10.036 9.299 0.0985 -0.0409 2.0106 38559TIP3 H272252 3.733 9.924 9.351 -0.6026 -1.0117 -1.0689 38560TIP3 OH272253 5.158 0.016 0.413 -0.5619 -0.3419 0.4662 38560TIP3 H172254 5.219 -0.046 0.373 1.5323 1.2950 0.9339 38560TIP3 H272255 5.196 0.035 0.499 -2.2968 0.0049 1.1995 38561TIP3 OH272256 11.606 4.090 2.569 -0.2398 -0.0316 0.1919 38561TIP3 H172257 11.688 4.082 2.617 -2.1542 -1.1889 3.6181 38561TIP3 H272258 11.577 4.180 2.586 0.4833 0.5653 -1.4891 38562TIP3 OH272259 0.824 10.008 9.497 -0.4275 -0.0184 0.7954 38562TIP3 H172260 0.894 9.965 9.449 -1.4861 0.1946 -1.0506 38562TIP3 H272261 0.853 10.008 9.588 1.4856 -0.8171 0.2291 38563TIP3 OH272262 7.978 0.103 11.865 -0.1196 -0.0541 -0.3151 38563TIP3 H172263 7.901 0.157 11.880 -0.6955 -0.2524 -2.1916 38563TIP3 H272264 8.040 0.161 11.820 -0.2276 -0.5659 -1.1609 38564TIP3 OH272265 10.186 5.453 1.532 0.2180 -0.1901 0.0469 38564TIP3 H172266 10.111 5.395 1.548 0.2871 -0.3653 -0.2496 38564TIP3 H272267 10.262 5.397 1.542 0.3298 0.0802 0.7384 38565TIP3 OH272268 9.322 2.317 0.100 0.3712 0.4779 0.4875 38565TIP3 H172269 9.230 2.293 0.108 0.0573 0.8800 -1.5094 38565TIP3 H272270 9.368 2.233 0.088 0.5289 0.1169 3.0582 38566TIP3 OH272271 8.257 8.421 1.747 -0.1813 0.2732 -0.1114 38566TIP3 H172272 8.248 8.503 1.795 -0.9643 0.5436 -0.7015 38566TIP3 H272273 8.241 8.353 1.813 -0.5972 0.6172 0.1457 38567TIP3 OH272274 1.022 5.263 0.225 0.2041 0.1974 -0.3952 38567TIP3 H172275 1.001 5.244 0.133 -0.3036 0.8076 -0.4027 38567TIP3 H272276 1.070 5.346 0.222 0.1724 0.2264 -0.1011 38568TIP3 OH272277 8.322 1.703 9.966 -0.3782 0.5919 -0.0515 38568TIP3 H172278 8.238 1.678 9.927 -0.1485 0.0804 -0.2243 38568TIP3 H272279 8.299 1.729 10.055 -0.5074 -1.3047 0.5220 38569TIP3 OH272280 1.966 4.189 3.817 -0.1870 0.3487 -0.5338 38569TIP3 H172281 1.972 4.146 3.902 -0.2559 0.5329 -0.4360 38569TIP3 H272282 2.046 4.163 3.771 0.3299 1.0509 -0.0434 38570TIP3 OH272283 11.697 6.875 2.086 0.5146 0.1859 0.2035 38570TIP3 H172284 11.659 6.794 2.051 1.0421 0.7738 -1.8382 38570TIP3 H272285 11.749 6.910 2.014 -1.1107 3.3134 0.3856 38571TIP3 OH272286 10.185 4.192 11.095 0.7555 -0.0878 -0.0180 38571TIP3 H172287 10.177 4.266 11.034 0.4758 0.3706 0.5707 38571TIP3 H272288 10.173 4.231 11.181 0.0047 -0.9214 0.2611 38572TIP3 OH272289 2.321 5.443 1.233 0.2945 0.1024 -1.1120 38572TIP3 H172290 2.317 5.424 1.327 1.4428 1.6199 -0.6989 38572TIP3 H272291 2.275 5.526 1.224 0.2173 -0.0213 -1.8855 38573TIP3 OH272292 2.464 9.642 8.105 -0.2993 0.1854 -0.2758 38573TIP3 H172293 2.395 9.633 8.171 0.6374 -2.2503 0.4908 38573TIP3 H272294 2.458 9.562 8.053 0.4862 1.0038 -1.6897 38574TIP3 OH272295 0.216 8.476 0.081 -0.2517 0.8726 -0.4361 38574TIP3 H172296 0.162 8.400 0.060 1.6631 -0.6267 -0.2255 38574TIP3 H272297 0.182 8.546 0.024 -0.8111 -0.6710 -2.1147 38575TIP3 OH272298 9.747 4.982 1.571 0.0035 -0.0051 0.5809 38575TIP3 H172299 9.752 4.938 1.656 0.5972 -1.1895 -0.0343 38575TIP3 H272300 9.740 4.910 1.508 0.6615 0.8072 -0.4468 38576TIP3 OH272301 5.240 8.578 1.614 0.1120 -0.7539 -0.2232 38576TIP3 H172302 5.331 8.547 1.608 0.0028 -0.8700 -1.5524 38576TIP3 H272303 5.247 8.673 1.604 0.0730 -0.7960 -0.7050 38577TIP3 OH272304 5.947 3.173 11.808 -0.7874 0.3804 0.2783 38577TIP3 H172305 6.032 3.131 11.822 -0.7046 0.8058 1.0877 38577TIP3 H272306 5.965 3.266 11.815 -1.2582 0.4870 0.0708 38578TIP3 OH272307 9.194 1.865 10.651 0.0847 -0.3264 0.1763 38578TIP3 H172308 9.170 1.946 10.605 -1.4305 -1.0279 -0.3226 38578TIP3 H272309 9.284 1.848 10.622 -0.2266 0.1825 -1.1888 38579TIP3 OH272310 9.340 2.408 8.119 0.3038 -0.7999 0.1819 38579TIP3 H172311 9.297 2.378 8.199 -1.6728 1.3079 -0.0082 38579TIP3 H272312 9.359 2.500 8.135 1.2773 -0.7302 -1.2253 38580TIP3 OH272313 6.430 3.623 10.404 -0.2906 -0.3464 -0.6289 38580TIP3 H172314 6.446 3.688 10.473 1.9817 0.3205 -1.6676 38580TIP3 H272315 6.350 3.652 10.362 -1.8466 -0.8699 1.7712 38581TIP3 OH272316 10.103 1.239 10.557 -0.1111 -0.1543 0.3316 38581TIP3 H172317 10.196 1.261 10.564 0.1808 -1.4577 0.8357 38581TIP3 H272318 10.095 1.156 10.604 -1.2146 -0.9354 -1.1956 38582TIP3 OH272319 9.481 11.479 0.507 0.6286 -0.4186 -0.0604 38582TIP3 H172320 9.496 11.569 0.477 -1.7396 0.1479 0.2214 38582TIP3 H272321 9.420 11.443 0.443 0.8215 -1.5031 0.3571 38583TIP3 OH272322 9.329 8.146 10.318 0.1154 0.1368 0.1757 38583TIP3 H172323 9.324 8.242 10.323 0.1597 0.1668 -0.3361 38583TIP3 H272324 9.422 8.128 10.307 0.3583 -0.0658 2.2452 38584TIP3 OH272325 4.532 7.701 0.354 0.1051 0.5014 0.0410 38584TIP3 H172326 4.512 7.615 0.391 0.7005 0.5168 0.4035 38584TIP3 H272327 4.465 7.759 0.393 -0.6383 0.1133 -0.6302 38585TIP3 OH272328 8.474 3.954 4.227 -0.4930 0.0204 0.2346 38585TIP3 H172329 8.381 3.935 4.218 -0.5021 -0.6961 1.5347 38585TIP3 H272330 8.478 4.024 4.293 -0.0819 -0.6478 0.9445 38586TIP3 OH272331 7.635 1.201 1.236 0.4723 -0.0122 -0.2654 38586TIP3 H172332 7.544 1.203 1.266 0.4250 -0.5765 -0.3552 38586TIP3 H272333 7.654 1.108 1.227 1.0300 0.1101 -0.3422 38587TIP3 OH272334 2.381 1.640 12.276 0.2873 0.0703 0.2203 38587TIP3 H172335 2.408 1.550 12.291 0.2761 0.2771 1.6342 38587TIP3 H272336 2.397 1.684 12.360 -0.7421 1.1125 -0.0988 38588TIP3 OH272337 6.509 2.263 12.668 -0.0086 0.3651 0.2621 38588TIP3 H172338 6.556 2.246 12.750 0.6814 0.4803 -0.1020 38588TIP3 H272339 6.576 2.261 12.600 -0.0778 2.9300 -0.0144 38589TIP3 OH272340 6.482 5.910 0.065 0.2931 0.1565 -0.3039 38589TIP3 H172341 6.495 5.850 0.138 1.2587 0.1095 -0.4965 38589TIP3 H272342 6.539 5.876 -0.004 2.0383 2.1048 0.0853 38590TIP3 OH272343 6.870 0.170 3.858 -0.0910 -0.0455 0.1356 38590TIP3 H172344 6.923 0.170 3.938 0.3807 -0.9891 -0.1606 38590TIP3 H272345 6.904 0.244 3.807 2.0540 -1.5246 -0.7235 38591TIP3 OH272346 6.538 7.447 9.302 0.2837 0.3643 -0.4496 38591TIP3 H172347 6.597 7.414 9.370 -0.3204 0.0103 -0.0816 38591TIP3 H272348 6.591 7.507 9.250 1.0127 -0.0928 -0.2438 38592TIP3 OH272349 5.466 3.848 2.177 -0.4909 0.5670 -0.5606 38592TIP3 H172350 5.433 3.937 2.168 -2.0072 0.0902 0.1027 38592TIP3 H272351 5.388 3.793 2.175 0.3776 -0.7090 -0.3254 38593TIP3 OH272352 11.513 6.467 10.537 -1.0324 0.9276 0.8058 38593TIP3 H172353 11.568 6.462 10.615 0.8881 -0.2222 -0.5274 38593TIP3 H272354 11.489 6.376 10.518 0.5756 0.8343 -1.2226 38594TIP3 OH272355 6.514 6.923 12.849 0.5047 -0.3227 -0.8264 38594TIP3 H172356 6.422 6.900 12.838 0.3505 -0.3170 0.2915 38594TIP3 H272357 6.559 6.839 12.856 0.3465 -0.3365 0.2549 38595TIP3 OH272358 6.094 9.982 3.090 -0.3089 0.1320 -0.4277 38595TIP3 H172359 6.187 9.976 3.114 -0.2716 1.2888 -0.2196 38595TIP3 H272360 6.050 9.918 3.146 0.4157 -0.7699 -0.8661 38596TIP3 OH272361 8.500 4.675 10.219 0.7414 0.0051 0.1015 38596TIP3 H172362 8.447 4.754 10.230 0.4574 0.1614 -1.9262 38596TIP3 H272363 8.575 4.688 10.277 0.5012 1.5866 0.1023 38597TIP3 OH272364 3.050 7.020 2.892 -0.2924 0.2721 -0.1857 38597TIP3 H172365 3.141 6.990 2.890 0.7606 2.5911 3.0026 38597TIP3 H272366 3.015 6.986 2.975 -2.6613 -1.1403 -1.6539 38598TIP3 OH272367 10.410 9.153 12.871 -0.1217 0.0910 -0.2574 38598TIP3 H172368 10.497 9.190 12.889 0.2769 -1.0234 0.2117 38598TIP3 H272369 10.417 9.118 12.782 -0.2102 0.3279 -0.3581 38599TIP3 OH272370 5.940 6.160 10.183 -0.2483 -0.0503 -0.2541 38599TIP3 H172371 5.846 6.166 10.169 -0.5587 -1.4354 0.9361 38599TIP3 H272372 5.978 6.161 10.095 -1.3497 0.7593 -0.7378 38600TIP3 OH272373 0.571 3.916 1.433 -0.6836 0.5756 0.4065 38600TIP3 H172374 0.575 3.991 1.492 -0.1212 0.3897 0.6086 38600TIP3 H272375 0.604 3.843 1.484 -0.3677 0.3751 -0.0743 38601TIP3 OH272376 7.888 8.984 0.628 -0.0642 -0.6962 0.4380 38601TIP3 H172377 7.895 9.077 0.651 1.3230 -1.1649 2.0989 38601TIP3 H272378 7.845 8.984 0.543 1.2148 1.5561 -0.3054 38602TIP3 OH272379 6.945 1.608 3.035 0.3017 -0.2172 -0.6706 38602TIP3 H172380 6.948 1.514 3.016 4.2940 -0.7521 1.3982 38602TIP3 H272381 6.996 1.649 2.965 0.9150 -0.0298 -0.1328 38603TIP3 OH272382 4.361 3.854 3.181 0.2888 0.2927 -0.1955 38603TIP3 H172383 4.399 3.767 3.171 -0.3402 -0.2245 1.4539 38603TIP3 H272384 4.281 3.851 3.128 0.4576 -0.0032 -0.4402 38604TIP3 OH272385 1.581 11.212 12.500 0.2758 -0.1463 -0.1513 38604TIP3 H172386 1.497 11.171 12.478 -0.8153 2.4392 -1.1984 38604TIP3 H272387 1.561 11.266 12.577 0.5330 1.7020 -1.3332 38605TIP3 OH272388 0.372 9.933 10.630 0.1983 0.0301 0.3583 38605TIP3 H172389 0.363 9.856 10.574 -0.9474 -1.0304 1.8943 38605TIP3 H272390 0.299 9.990 10.605 0.2203 -0.0313 0.1556 38606TIP3 OH272391 2.319 1.341 9.826 -0.4674 -1.2957 0.0103 38606TIP3 H172392 2.326 1.421 9.878 0.5912 -0.2057 -1.7094 38606TIP3 H272393 2.397 1.291 9.848 -0.5464 -1.3175 0.2387 38607TIP3 OH272394 8.090 6.035 11.831 -0.0663 0.2359 0.2271 38607TIP3 H172395 8.102 6.091 11.908 -0.9467 0.1306 0.4518 38607TIP3 H272396 8.091 5.946 11.866 1.1198 0.1016 -0.1026 38608TIP3 OH272397 3.037 2.314 1.044 0.7158 0.1022 0.6602 38608TIP3 H172398 2.974 2.291 1.112 0.5849 0.3282 0.6163 38608TIP3 H272399 3.064 2.403 1.065 -0.1446 0.5825 -0.1983 38609TIP3 OH272400 11.835 6.737 0.061 -0.3648 0.3107 -0.3998 38609TIP3 H172401 11.772 6.715 -0.007 -0.8574 -0.0172 0.1530 38609TIP3 H272402 11.921 6.721 0.022 -0.6670 -2.6543 -0.0340 38610TIP3 OH272403 10.942 8.472 3.810 0.2648 0.4308 0.1425 38610TIP3 H172404 10.939 8.401 3.874 3.2438 0.9495 0.9965 38610TIP3 H272405 10.948 8.428 3.726 -0.0594 -0.3046 0.4985 38611TIP3 OH272406 4.988 10.226 8.069 0.5666 0.1972 0.4508 38611TIP3 H172407 4.904 10.263 8.042 0.1562 0.2140 1.6976 38611TIP3 H272408 5.031 10.296 8.118 0.8270 -0.1864 0.7777 38612TIP3 OH272409 2.829 6.912 0.842 -0.2101 -0.0054 -0.3023 38612TIP3 H172410 2.818 6.864 0.760 -2.7627 -0.6682 0.3486 38612TIP3 H272411 2.864 6.997 0.815 -0.5732 -0.3556 -2.0155 38613TIP3 OH272412 1.263 4.111 10.382 -0.6099 0.2607 0.3986 38613TIP3 H172413 1.194 4.121 10.446 -0.9664 1.1428 -0.1044 38613TIP3 H272414 1.285 4.201 10.356 1.2181 0.0435 1.0702 38614TIP3 OH272415 7.993 8.998 3.504 0.3786 -0.0291 -0.0432 38614TIP3 H172416 7.916 8.941 3.506 -1.5706 2.4137 -0.8092 38614TIP3 H272417 8.051 8.958 3.438 -0.9671 -1.0345 -0.6572 38615TIP3 OH272418 1.636 7.931 0.264 -0.3565 -0.0208 -0.3395 38615TIP3 H172419 1.594 7.854 0.224 1.9722 -0.2251 -2.6126 38615TIP3 H272420 1.581 8.004 0.237 -0.7987 -0.5464 -0.9052 38616TIP3 OH272421 3.236 9.185 4.587 -0.0182 -0.2982 0.4574 38616TIP3 H172422 3.313 9.224 4.545 -1.0600 0.3361 -0.9437 38616TIP3 H272423 3.173 9.173 4.516 -0.3723 -3.0856 1.0937 38617TIP3 OH272424 0.774 5.182 11.357 0.2403 -0.0742 -0.1098 38617TIP3 H172425 0.826 5.249 11.314 0.3206 0.2879 0.5391 38617TIP3 H272426 0.724 5.141 11.286 1.8010 -0.8073 -0.8345 38618TIP3 OH272427 0.278 0.428 0.467 0.1510 0.3232 -0.4797 38618TIP3 H172428 0.224 0.434 0.389 -0.5210 -2.1722 -0.3127 38618TIP3 H272429 0.241 0.354 0.516 2.1835 0.1155 0.8813 38619TIP3 OH272430 8.820 1.825 10.215 0.3423 -0.1118 0.0154 38619TIP3 H172431 8.788 1.906 10.177 1.7592 -0.2981 -1.7244 38619TIP3 H272432 8.851 1.850 10.302 0.5880 1.1993 -0.4204 38620TIP3 OH272433 6.507 6.348 2.287 0.2992 -0.0414 -0.5455 38620TIP3 H172434 6.590 6.375 2.328 -0.4212 0.5568 0.5843 38620TIP3 H272435 6.515 6.377 2.196 0.8957 1.0087 -0.1860 38621TIP3 OH272436 3.724 10.712 12.888 -0.1783 -0.0958 0.2874 38621TIP3 H172437 3.635 10.738 12.912 -0.3374 0.3963 -0.7793 38621TIP3 H272438 3.727 10.619 12.908 -0.8517 -0.0686 0.5634 38622TIP3 OH272439 1.913 4.740 0.877 0.3080 0.1433 0.4342 38622TIP3 H172440 1.951 4.799 0.811 -0.2799 -0.0397 -0.0819 38622TIP3 H272441 1.989 4.700 0.919 0.7217 1.2867 0.8208 38623TIP3 OH272442 8.606 11.317 3.082 -0.5606 -0.3344 0.3440 38623TIP3 H172443 8.589 11.410 3.099 3.2209 0.5551 0.1530 38623TIP3 H272444 8.623 11.313 2.988 -0.3286 -1.1231 0.4157 38624TIP3 OH272445 6.597 10.731 9.843 -0.1372 -0.3519 -0.5414 38624TIP3 H172446 6.548 10.812 9.855 0.2077 -0.0335 -1.2632 38624TIP3 H272447 6.530 10.665 9.823 -0.3112 0.0104 -1.1772 38625TIP3 OH272448 6.998 6.470 2.619 0.7909 0.2867 0.4001 38625TIP3 H172449 6.943 6.440 2.691 0.5744 0.1525 0.1803 38625TIP3 H272450 7.043 6.391 2.588 0.5639 0.2659 0.1163 38626TIP3 OH272451 5.445 1.098 9.601 -0.4385 0.6674 -0.1526 38626TIP3 H172452 5.439 1.100 9.696 2.3236 -0.1203 0.1322 38626TIP3 H272453 5.428 1.188 9.574 2.4427 1.8396 1.4979 38627TIP3 OH272454 5.956 11.838 0.762 0.2911 0.5480 0.5857 38627TIP3 H172455 5.877 11.785 0.748 0.3281 0.3203 1.2457 38627TIP3 H272456 5.996 11.843 0.675 -0.9476 1.4614 0.0364 38628TIP3 OH272457 10.183 1.999 12.682 -0.1476 -0.2017 -0.2181 38628TIP3 H172458 10.158 1.936 12.749 3.7707 -1.4410 0.3102 38628TIP3 H272459 10.181 2.084 12.727 -0.9853 -0.5535 0.4206 38629TIP3 OH272460 7.054 6.189 13.005 0.4506 -0.3966 0.0681 38629TIP3 H172461 7.058 6.141 12.922 0.5872 -0.6425 0.2179 38629TIP3 H272462 7.082 6.278 12.982 1.5743 -0.7367 0.0558 38630TIP3 OH272463 6.218 7.391 3.929 -0.4020 -0.4202 -0.0924 38630TIP3 H172464 6.304 7.377 3.969 -0.4430 1.5385 0.7850 38630TIP3 H272465 6.160 7.331 3.975 0.0749 -0.1352 0.9145 38631TIP3 OH272466 5.920 0.720 3.180 0.0089 0.3695 0.0510 38631TIP3 H172467 5.871 0.648 3.140 0.4716 0.3435 -0.4960 38631TIP3 H272468 6.012 0.697 3.166 0.1646 0.9968 -0.0125 38632TIP3 OH272469 0.283 5.219 1.501 -0.3442 0.2298 -0.6671 38632TIP3 H172470 0.319 5.176 1.579 -1.2003 0.4676 -0.1258 38632TIP3 H272471 0.326 5.305 1.499 0.1619 -0.0234 -0.8312 38633TIP3 OH272472 8.857 4.129 1.516 -0.3699 0.0307 -0.4156 38633TIP3 H172473 8.904 4.132 1.433 0.5601 -0.6478 0.0740 38633TIP3 H272474 8.871 4.215 1.554 1.1100 -0.3867 0.0494 38634TIP3 OH272475 3.272 3.053 3.717 0.9100 -0.1981 -0.2557 38634TIP3 H172476 3.351 3.051 3.664 1.8483 0.9579 1.0345 38634TIP3 H272477 3.303 3.074 3.806 -0.6126 -1.7999 0.7227 38635TIP3 OH272478 3.719 4.888 1.859 -0.0838 -0.0549 0.1727 38635TIP3 H172479 3.680 4.975 1.870 -0.0283 -0.2282 2.0592 38635TIP3 H272480 3.792 4.902 1.799 -1.0094 0.8828 -0.7942 38636TIP3 OH272481 8.729 4.886 9.121 -0.6959 0.0580 0.4059 38636TIP3 H172482 8.646 4.916 9.083 -0.1805 0.4342 -0.4659 38636TIP3 H272483 8.709 4.801 9.159 -1.4712 0.1168 0.1486 38637TIP3 OH272484 6.223 6.003 12.128 0.3579 0.1041 -0.0902 38637TIP3 H172485 6.302 5.997 12.181 -1.8240 -1.4910 3.2948 38637TIP3 H272486 6.226 5.926 12.071 0.8566 -0.4057 0.6132 38638TIP3 OH272487 5.340 11.392 8.414 -0.3380 -0.3927 -0.1051 38638TIP3 H172488 5.311 11.464 8.469 -0.9067 -1.4911 1.0705 38638TIP3 H272489 5.427 11.418 8.384 -0.8844 1.1559 -0.4262 38639TIP3 OH272490 7.636 9.455 9.165 0.2538 0.1216 0.2873 38639TIP3 H172491 7.614 9.546 9.180 2.7173 0.8503 0.0444 38639TIP3 H272492 7.634 9.445 9.069 0.6021 0.1242 0.2765 38640TIP3 OH272493 9.859 0.804 12.895 -0.8127 -0.6559 0.1507 38640TIP3 H172494 9.804 0.854 12.956 0.0314 -0.3369 0.6534 38640TIP3 H272495 9.939 0.855 12.886 -0.5430 -1.1761 -0.4940 38641TIP3 OH272496 10.965 11.323 9.440 0.5065 -0.1036 -0.4170 38641TIP3 H172497 10.897 11.335 9.506 1.3182 -0.2500 0.4612 38641TIP3 H272498 11.013 11.406 9.441 -0.3106 0.4373 -1.8361 38642TIP3 OH272499 10.153 4.193 10.653 -0.4121 0.2949 -0.2726 38642TIP3 H172500 10.174 4.105 10.686 -1.7721 0.2782 0.6325 38642TIP3 H272501 10.224 4.248 10.686 0.2427 -0.3815 -0.5146 38643TIP3 OH272502 1.536 3.518 12.831 -0.0393 -0.6983 0.2207 38643TIP3 H172503 1.452 3.497 12.873 -0.0506 0.1365 0.6397 38643TIP3 H272504 1.533 3.472 12.747 0.7347 -3.8923 1.7965 38644TIP3 OH272505 9.356 7.731 10.044 -0.3872 -1.0397 -0.2909 38644TIP3 H172506 9.391 7.652 10.086 -0.1580 -0.6240 0.3187 38644TIP3 H272507 9.328 7.702 9.957 -0.4670 -1.8281 -0.0113 38645TIP3 OH272508 2.540 6.316 1.920 0.2464 0.1516 -0.7760 38645TIP3 H172509 2.512 6.407 1.926 0.1613 0.0552 0.5809 38645TIP3 H272510 2.563 6.292 2.009 -1.2366 -1.6272 -0.8061 38646TIP3 OH272511 6.938 5.553 12.970 -0.2826 -0.0520 0.2334 38646TIP3 H172512 6.976 5.497 13.038 -2.5480 -1.8676 0.1288 38646TIP3 H272513 6.967 5.513 12.888 -1.2932 -0.6777 0.1623 38647TIP3 OH272514 5.494 6.196 9.953 -0.7286 -0.1252 0.2509 38647TIP3 H172515 5.426 6.256 9.921 -0.9324 -0.2803 0.3841 38647TIP3 H272516 5.467 6.110 9.920 0.0252 -0.0216 -0.6624 38648TIP3 OH272517 7.448 11.250 2.797 0.2713 -0.2948 0.2410 38648TIP3 H172518 7.462 11.337 2.836 0.0227 0.2122 -0.7722 38648TIP3 H272519 7.354 11.233 2.810 0.4266 -0.6487 0.9110 38649TIP3 OH272520 5.774 10.408 12.889 0.0535 0.1703 -0.2046 38649TIP3 H172521 5.851 10.360 12.920 -0.8863 -0.8137 0.6943 38649TIP3 H272522 5.808 10.493 12.861 1.4699 -0.2799 0.0732 38650TIP3 OH272523 2.938 4.760 4.183 0.3001 0.1974 -0.5398 38650TIP3 H172524 2.889 4.725 4.257 0.2741 1.5028 0.0960 38650TIP3 H272525 2.875 4.763 4.111 -0.1006 0.3590 -0.1841 38651TIP3 OH272526 0.833 7.226 12.215 0.4374 0.2294 0.6666 38651TIP3 H172527 0.860 7.208 12.305 -0.4539 -0.2321 0.8579 38651TIP3 H272528 0.895 7.292 12.184 0.7078 0.4586 1.6453 38652TIP3 OH272529 10.027 5.289 0.791 -0.0594 1.0652 -0.5433 38652TIP3 H172530 10.039 5.302 0.884 -1.8891 -0.8384 0.0465 38652TIP3 H272531 9.954 5.347 0.768 0.8928 2.1148 -0.9964 38653TIP3 OH272532 3.610 9.375 1.602 -0.3671 0.6836 -0.1072 38653TIP3 H172533 3.556 9.448 1.572 -1.7017 -0.0302 0.4277 38653TIP3 H272534 3.599 9.373 1.697 -0.3183 -0.1588 -0.1038 38654TIP3 OH272535 10.383 6.781 12.824 -0.1882 0.4621 -0.5274 38654TIP3 H172536 10.435 6.793 12.904 -2.9021 1.3889 1.2660 38654TIP3 H272537 10.354 6.690 12.828 1.9214 -0.3489 -2.0343 38655TIP3 OH272538 5.054 1.543 2.577 -0.4703 -0.3298 0.0457 38655TIP3 H172539 5.128 1.560 2.519 -1.2794 0.6402 -0.7507 38655TIP3 H272540 5.032 1.629 2.613 -2.8355 -0.0613 -1.7936 38656TIP3 OH272541 6.176 10.226 11.079 0.1498 0.5724 -0.1218 38656TIP3 H172542 6.248 10.164 11.091 -0.1065 0.4341 0.8084 38656TIP3 H272543 6.118 10.209 11.154 -0.7486 0.8105 -0.7519 38657TIP3 OH272544 2.404 1.248 3.030 -0.5359 -0.0202 -0.1870 38657TIP3 H172545 2.414 1.330 2.983 0.2833 -1.0971 -2.0085 38657TIP3 H272546 2.310 1.243 3.050 -0.4180 1.8646 1.0226 38658TIP3 OH272547 1.054 7.747 12.305 -0.1419 -0.2036 -0.3702 38658TIP3 H172548 1.143 7.726 12.334 -0.1946 1.7565 1.4141 38658TIP3 H272549 0.998 7.689 12.355 0.0170 0.3998 0.5426 38659TIP3 OH272550 6.921 8.515 9.741 -0.0315 -0.2513 0.1599 38659TIP3 H172551 6.870 8.589 9.772 2.0996 2.2287 -1.7451 38659TIP3 H272552 6.989 8.503 9.807 0.3653 0.3625 -0.1304 38660TIP3 OH272553 4.686 11.672 2.378 -0.2428 0.3037 0.3157 38660TIP3 H172554 4.693 11.632 2.465 0.8501 0.7121 0.4218 38660TIP3 H272555 4.770 11.715 2.364 -1.1011 1.9358 -0.1057 38661TIP3 OH272556 5.757 7.783 9.723 -0.0569 -0.5313 -0.3475 38661TIP3 H172557 5.711 7.849 9.670 1.6058 1.9547 1.1374 38661TIP3 H272558 5.833 7.759 9.670 0.8612 0.9214 0.2680 38662TIP3 OH272559 6.996 6.641 8.683 -0.1175 0.4431 -0.2397 38662TIP3 H172560 7.082 6.620 8.646 -0.9675 -2.2093 -0.9107 38662TIP3 H272561 7.012 6.644 8.778 0.7653 0.3302 -0.3693 38663TIP3 OH272562 2.922 8.365 11.612 -0.0827 -0.0380 0.4293 38663TIP3 H172563 3.017 8.357 11.622 0.0389 -1.0560 -1.2314 38663TIP3 H272564 2.891 8.275 11.612 -1.3204 0.3035 2.7715 38664TIP3 OH272565 8.833 9.204 3.031 -0.9307 -0.3390 0.3955 38664TIP3 H172566 8.914 9.225 3.078 -0.8395 -0.2283 0.1883 38664TIP3 H272567 8.835 9.109 3.023 -0.0379 -0.2311 -1.0043 38665TIP3 OH272568 3.624 2.167 1.102 0.4580 0.5371 -0.4276 38665TIP3 H172569 3.621 2.262 1.088 0.3856 0.5936 -0.0268 38665TIP3 H272570 3.717 2.146 1.101 0.6426 0.9677 1.7751 38666TIP3 OH272571 4.978 2.438 3.503 -0.3712 0.7663 0.4009 38666TIP3 H172572 4.922 2.384 3.448 -0.7741 -0.0020 1.5458 38666TIP3 H272573 5.058 2.386 3.515 0.5173 1.7262 -0.9746 38667TIP3 OH272574 9.576 11.633 3.265 -0.7594 0.1181 0.0861 38667TIP3 H172575 9.549 11.725 3.270 -2.0628 -0.1556 -1.1989 38667TIP3 H272576 9.597 11.619 3.172 2.4217 -0.1287 0.7270 38668TIP3 OH272577 6.197 6.518 8.585 0.0308 -0.4288 -0.4568 38668TIP3 H172578 6.102 6.520 8.588 -0.0389 0.8686 -2.0554 38668TIP3 H272579 6.223 6.610 8.585 1.2322 -0.7446 -1.0225 38669TIP3 OH272580 4.028 6.407 11.041 -0.3830 0.1181 -0.3559 38669TIP3 H172581 4.057 6.318 11.020 0.1874 0.1690 0.1832 38669TIP3 H272582 3.996 6.442 10.958 -1.2014 -0.8039 -0.4415 38670TIP3 OH272583 6.574 8.751 9.873 -0.4730 -0.0801 -0.4802 38670TIP3 H172584 6.655 8.754 9.822 -0.9962 0.3393 -1.3048 38670TIP3 H272585 6.525 8.828 9.845 -1.1669 -0.3408 -0.0003 38671TIP3 OH272586 8.859 7.474 0.576 1.0043 -0.4587 -0.3766 38671TIP3 H172587 8.818 7.552 0.539 0.0454 -1.2259 -1.0005 38671TIP3 H272588 8.944 7.503 0.607 0.2365 1.0775 0.4001 38672TIP3 OH272589 8.468 0.308 12.624 0.0597 0.0972 -0.0582 38672TIP3 H172590 8.415 0.374 12.669 1.4979 1.6182 -0.4810 38672TIP3 H272591 8.554 0.349 12.614 0.9582 -1.7858 -0.5292 38673TIP3 OH272592 10.729 7.621 4.179 -0.0480 0.1213 0.1543 38673TIP3 H172593 10.736 7.535 4.220 2.6540 -1.0738 -2.4760 38673TIP3 H272594 10.648 7.615 4.128 -1.1185 0.0611 1.7827 38674TIP3 OH272595 9.280 9.703 11.481 0.5579 0.1369 0.0933 38674TIP3 H172596 9.338 9.673 11.412 1.3937 0.3274 0.6944 38674TIP3 H272597 9.258 9.624 11.530 -0.2818 -0.0449 -0.5586 38675TIP3 OH272598 4.201 8.463 3.724 0.0916 0.1831 -0.1185 38675TIP3 H172599 4.258 8.389 3.745 0.4696 0.6544 0.5477 38675TIP3 H272600 4.196 8.463 3.628 0.6660 -0.2778 -0.1535 38676TIP3 OH272601 9.428 4.873 1.344 0.0366 0.4927 0.5799 38676TIP3 H172602 9.442 4.967 1.352 1.2951 0.3884 -0.1159 38676TIP3 H272603 9.516 4.835 1.346 -0.4306 -0.6327 0.5107 38677TIP3 OH272604 0.591 4.254 2.905 -0.6984 0.5429 0.0559 38677TIP3 H172605 0.597 4.237 2.999 -2.5676 -0.2338 0.0825 38677TIP3 H272606 0.602 4.349 2.897 -0.5658 0.6265 1.0563 38678TIP3 OH272607 1.001 1.453 1.309 0.3788 -0.2508 -0.0731 38678TIP3 H172608 0.972 1.503 1.233 1.5760 -0.4618 -0.6968 38678TIP3 H272609 1.008 1.518 1.379 -1.7674 -0.2396 0.1906 38679TIP3 OH272610 0.516 4.595 11.832 -0.1432 -0.4736 -0.1796 38679TIP3 H172611 0.424 4.598 11.805 0.4377 0.8101 -2.2646 38679TIP3 H272612 0.528 4.674 11.885 -0.2888 -0.7949 0.3428 38680TIP3 OH272613 8.794 9.130 1.422 0.2875 0.0655 0.1348 38680TIP3 H172614 8.887 9.146 1.407 -0.1341 1.6543 -1.0699 38680TIP3 H272615 8.780 9.039 1.395 1.2047 0.2916 -1.1460 38681TIP3 OH272616 0.653 5.085 12.498 0.5275 -0.6800 -0.0478 38681TIP3 H172617 0.704 5.044 12.568 -0.0019 -0.2799 0.5836 38681TIP3 H272618 0.570 5.038 12.498 -0.0062 0.2303 0.5503 38682TIP3 OH272619 5.988 1.799 12.992 -0.3300 -0.6297 0.5615 38682TIP3 H172620 5.958 1.872 12.938 -0.9082 -0.7469 0.7068 38682TIP3 H272621 5.965 1.721 12.942 1.4270 -0.7045 -0.1687 38683TIP3 OH272622 10.781 0.889 3.868 -0.2102 -0.3739 -0.1653 38683TIP3 H172623 10.696 0.902 3.824 0.4732 -0.1445 -1.4858 38683TIP3 H272624 10.790 0.964 3.926 -0.6350 -0.0696 -0.4884 38684TIP3 OH272625 0.931 1.001 1.002 0.7984 -0.1594 -0.3819 38684TIP3 H172626 0.937 0.908 0.983 1.3722 0.0775 -1.5057 38684TIP3 H272627 0.871 1.035 0.936 1.0513 0.3521 -0.3555 38685TIP3 OH272628 6.854 10.221 2.122 -0.4120 0.3248 0.1617 38685TIP3 H172629 6.831 10.128 2.131 -1.3796 0.7075 1.9804 38685TIP3 H272630 6.949 10.223 2.139 -0.2056 -0.4193 -0.7847 38686TIP3 OH272631 2.146 0.831 3.747 0.2014 0.1214 -1.2755 38686TIP3 H172632 2.058 0.861 3.770 -0.0177 0.1985 -2.1650 38686TIP3 H272633 2.139 0.736 3.744 0.4286 0.0685 -0.2720 38687TIP3 OH272634 6.552 9.380 12.509 -0.3013 0.2646 -0.2654 38687TIP3 H172635 6.622 9.366 12.446 0.0851 0.2476 0.1624 38687TIP3 H272636 6.535 9.475 12.505 -0.3394 0.2513 -0.4529 38688TIP3 OH272637 10.986 1.799 10.513 0.0485 -0.2163 0.1610 38688TIP3 H172638 11.062 1.827 10.462 -0.3431 1.1598 0.2962 38688TIP3 H272639 10.911 1.825 10.459 -0.3454 -0.4554 0.5883 38689TIP3 OH272640 11.801 2.924 3.158 0.5062 -0.0198 -0.2041 38689TIP3 H172641 11.803 2.910 3.252 -1.5758 -0.4421 -0.1667 38689TIP3 H272642 11.761 3.011 3.147 -0.0696 -0.3327 -0.6898 38690TIP3 OH272643 2.468 11.431 9.557 -0.3047 -0.1389 0.0096 38690TIP3 H172644 2.541 11.371 9.540 -1.4801 -1.5240 -0.3038 38690TIP3 H272645 2.391 11.385 9.525 -1.4393 0.9609 1.0567 38691TIP3 OH272646 10.643 3.177 9.761 0.5135 0.2344 -0.5034 38691TIP3 H172647 10.603 3.188 9.675 -0.4190 0.1097 -0.0976 38691TIP3 H272648 10.570 3.158 9.819 1.0766 0.7501 0.3991 38692TIP3 OH272649 9.196 3.199 9.078 0.7932 0.7658 -1.1786 38692TIP3 H172650 9.228 3.260 9.012 -0.5575 0.7152 -1.9178 38692TIP3 H272651 9.243 3.118 9.061 0.5933 0.8100 -1.9648 38693TIP3 OH272652 10.156 4.970 12.110 -0.0057 -0.2931 0.4885 38693TIP3 H172653 10.244 4.963 12.073 0.2170 0.9484 0.7348 38693TIP3 H272654 10.168 4.953 12.203 -0.1460 -0.8235 0.4125 38694TIP3 OH272655 8.957 5.441 2.497 0.2526 0.0879 -0.1217 38694TIP3 H172656 8.940 5.478 2.584 -1.3026 0.4259 -0.5419 38694TIP3 H272657 8.896 5.368 2.490 1.4773 -0.9519 -0.3383 38695TIP3 OH272658 4.474 1.709 9.395 0.0764 -0.2211 0.6491 38695TIP3 H172659 4.552 1.654 9.384 0.0553 0.2474 -2.5310 38695TIP3 H272660 4.481 1.776 9.327 -2.3978 0.7521 1.2299 38696TIP3 OH272661 3.579 6.853 10.754 0.2184 0.2207 0.1053 38696TIP3 H172662 3.624 6.932 10.782 -0.1877 0.0183 1.4127 38696TIP3 H272663 3.508 6.884 10.698 1.1519 0.6278 -0.8887 38697TIP3 OH272664 11.122 2.822 4.520 0.1163 -0.5111 0.1200 38697TIP3 H172665 11.177 2.892 4.485 1.1657 0.4267 3.3151 38697TIP3 H272666 11.173 2.742 4.507 0.0992 -0.3243 -1.1732 38698TIP3 OH272667 6.904 4.545 8.725 0.0398 0.1482 0.0834 38698TIP3 H172668 6.912 4.474 8.662 -0.4274 0.3686 -0.2273 38698TIP3 H272669 6.972 4.608 8.700 0.5433 -0.2433 0.4411 38699TIP3 OH272670 3.806 6.197 2.324 -0.5108 -0.4937 0.0141 38699TIP3 H172671 3.846 6.236 2.246 0.5577 -0.9167 0.3229 38699TIP3 H272672 3.737 6.140 2.290 -1.0007 0.4198 -0.5313 38700TIP3 OH272673 6.125 5.563 2.258 -0.0465 -0.0267 0.8337 38700TIP3 H172674 6.143 5.653 2.285 0.0342 0.1505 0.1889 38700TIP3 H272675 6.101 5.518 2.340 -0.1227 0.5837 1.1499 38701TIP3 OH272676 2.122 8.937 0.969 0.0507 -0.3105 -0.3137 38701TIP3 H172677 2.136 8.924 1.063 -0.2664 2.4938 0.2027 38701TIP3 H272678 2.097 9.029 0.961 -0.9798 -0.7382 -3.0532 38702TIP3 OH272679 6.196 8.349 3.813 0.9306 0.1788 0.1685 38702TIP3 H172680 6.246 8.406 3.870 2.0723 -0.7951 0.1863 38702TIP3 H272681 6.138 8.300 3.872 0.8547 0.4163 0.2906 38703TIP3 OH272682 6.049 11.600 9.789 0.1833 -0.3215 -0.0986 38703TIP3 H172683 6.119 11.666 9.787 -1.3037 1.4725 1.8201 38703TIP3 H272684 6.006 11.609 9.704 -0.8190 2.2583 0.5933 38704TIP3 OH272685 11.236 1.623 2.384 0.6951 0.1450 -0.0219 38704TIP3 H172686 11.235 1.660 2.472 0.9970 1.1050 -0.4094 38704TIP3 H272687 11.323 1.584 2.375 2.2363 3.4858 -1.2304 38705TIP3 OH272688 5.380 7.520 11.822 -0.2896 0.2450 -0.2263 38705TIP3 H172689 5.343 7.445 11.774 -0.0197 1.0549 -1.7595 38705TIP3 H272690 5.453 7.550 11.767 2.4157 -0.9711 2.4314 38706TIP3 OH272691 9.746 8.089 1.104 0.8097 -0.2412 -0.5436 38706TIP3 H172692 9.667 8.042 1.078 2.6090 -2.6550 -2.1135 38706TIP3 H272693 9.759 8.155 1.036 0.9585 -0.9029 -1.1726 38707TIP3 OH272694 6.569 4.092 2.479 0.4463 0.3037 1.0343 38707TIP3 H172695 6.548 4.092 2.385 -0.1574 -1.1628 1.1358 38707TIP3 H272696 6.483 4.092 2.522 0.6977 -0.4129 1.5517 38708TIP3 OH272697 10.166 10.269 12.986 -0.3654 -0.3392 0.3033 38708TIP3 H172698 10.178 10.221 13.068 0.6837 -0.0238 0.3536 38708TIP3 H272699 10.199 10.210 12.919 -1.0857 -0.5365 0.1136 38709TIP3 OH272700 10.050 7.297 11.674 0.4372 -0.3959 0.0191 38709TIP3 H172701 9.981 7.302 11.607 0.2009 -0.2002 0.2803 38709TIP3 H272702 10.131 7.290 11.623 0.4160 1.4321 -0.3117 38710TIP3 OH272703 11.002 1.354 10.709 0.1396 0.1372 -0.8025 38710TIP3 H172704 10.926 1.409 10.692 0.1270 0.1857 -0.5857 38710TIP3 H272705 11.076 1.415 10.710 -0.1615 0.5517 2.0807 38711TIP3 OH272706 6.773 10.624 12.427 0.7544 0.3305 -0.3132 38711TIP3 H172707 6.757 10.535 12.460 4.2401 -0.2045 0.3940 38711TIP3 H272708 6.826 10.611 12.349 -0.2976 1.7981 -1.3141 38712TIP3 OH272709 11.669 10.928 11.362 -0.3966 0.4333 0.1750 38712TIP3 H172710 11.744 10.885 11.402 -1.5008 -0.4265 1.4257 38712TIP3 H272711 11.634 10.984 11.432 -0.4131 1.4972 -0.6706 38713TIP3 OH272712 5.604 6.303 12.241 -0.1479 0.3309 -0.3333 38713TIP3 H172713 5.655 6.380 12.270 0.0204 -0.4497 1.5575 38713TIP3 H272714 5.645 6.229 12.286 -0.8048 -0.7924 -1.5203 38714TIP3 OH272715 8.926 3.111 8.859 -0.7074 0.0017 -0.2795 38714TIP3 H172716 8.878 3.032 8.833 -2.1609 1.2824 -1.7036 38714TIP3 H272717 8.880 3.141 8.938 -0.0318 -0.6344 0.3785 38715TIP3 OH272718 6.963 2.283 4.287 -0.0217 0.4674 0.5378 38715TIP3 H172719 7.026 2.344 4.326 0.9428 0.2451 -0.5955 38715TIP3 H272720 7.000 2.197 4.303 -0.3355 0.3010 0.3770 38716TIP3 OH272721 7.204 9.703 10.926 0.2313 0.2709 0.5567 38716TIP3 H172722 7.130 9.647 10.907 1.9006 -1.0133 -2.9835 38716TIP3 H272723 7.230 9.680 11.016 -3.3647 0.6553 1.8392 38717TIP3 OH272724 8.227 2.766 1.626 0.2012 0.1381 -0.4515 38717TIP3 H172725 8.161 2.824 1.664 1.4978 0.3553 1.6220 38717TIP3 H272726 8.296 2.762 1.692 1.8437 -0.8356 -2.1392 38718TIP3 OH272727 5.480 7.732 12.305 0.1168 -0.1545 0.9314 38718TIP3 H172728 5.494 7.721 12.211 -0.7922 -1.4868 0.9225 38718TIP3 H272729 5.567 7.747 12.341 0.4440 0.5703 -0.1501 38719TIP3 OH272730 1.656 8.971 3.970 0.0041 0.2154 0.1747 38719TIP3 H172731 1.729 8.911 3.952 0.4694 1.4726 -2.8015 38719TIP3 H272732 1.584 8.936 3.918 -0.9988 0.0129 1.6568 38720TIP3 OH272733 5.391 5.299 12.832 -0.3419 0.6316 -0.1587 38720TIP3 H172734 5.436 5.346 12.902 -1.3669 1.3593 0.0273 38720TIP3 H272735 5.298 5.313 12.849 -0.6642 -0.8737 -0.5160 38721TIP3 OH272736 9.935 9.431 10.635 0.5486 0.0893 0.1071 38721TIP3 H172737 9.982 9.486 10.699 0.0851 -1.0590 1.4948 38721TIP3 H272738 9.982 9.347 10.637 -1.5182 -1.1088 1.5785 38722TIP3 OH272739 3.630 10.000 10.731 -0.5968 0.0187 0.0803 38722TIP3 H172740 3.589 9.926 10.776 2.1209 -0.9502 1.1877 38722TIP3 H272741 3.653 10.061 10.802 -1.3228 1.2005 -0.6541 38723TIP3 OH272742 3.103 7.234 9.943 -0.1657 -0.3883 0.2069 38723TIP3 H172743 3.111 7.204 10.033 0.5574 1.1159 0.6770 38723TIP3 H272744 3.064 7.160 9.896 -3.1941 -0.2747 2.2783 38724TIP3 OH272745 10.640 8.353 3.176 0.3889 0.1594 0.4715 38724TIP3 H172746 10.687 8.435 3.188 1.7966 -0.6029 0.3779 38724TIP3 H272747 10.569 8.374 3.115 1.3179 1.0992 -0.3157 38725TIP3 OH272748 1.023 8.754 0.118 0.1605 -0.1343 -0.6177 38725TIP3 H172749 1.055 8.731 0.031 -1.2960 0.4972 -1.3472 38725TIP3 H272750 0.929 8.767 0.107 -0.8304 -3.7374 1.7817 38726TIP3 OH272751 11.001 2.558 10.097 0.3391 -0.1189 -0.0162 38726TIP3 H172752 11.061 2.596 10.161 0.9835 -1.2266 0.0708 38726TIP3 H272753 10.914 2.571 10.134 0.8139 -3.6434 2.8491 38727TIP3 OH272754 5.549 7.774 10.641 -0.2519 -0.8099 -0.3398 38727TIP3 H172755 5.521 7.814 10.559 0.2880 -1.4408 -0.8417 38727TIP3 H272756 5.468 7.738 10.678 -0.2589 -2.0536 -1.4626 38728TIP3 OH272757 6.784 10.913 10.251 -0.2369 -0.2256 -0.3500 38728TIP3 H172758 6.778 10.970 10.328 -0.5615 -2.4051 1.3138 38728TIP3 H272759 6.693 10.905 10.220 -0.4954 -1.4471 0.6725 38729TIP3 OH272760 8.982 0.808 9.891 -0.5853 0.7149 0.0872 38729TIP3 H172761 8.907 0.802 9.831 -1.5339 -1.5795 1.3653 38729TIP3 H272762 8.946 0.848 9.969 -0.5190 -0.3475 0.6872 38730TIP3 OH272763 5.006 5.835 2.470 0.2367 0.6700 0.3526 38730TIP3 H172764 5.008 5.771 2.398 3.4551 1.0167 -0.0080 38730TIP3 H272765 4.999 5.782 2.549 0.2260 0.0415 -0.0638 38731TIP3 OH272766 5.368 6.082 9.690 0.0413 -0.2654 0.2319 38731TIP3 H172767 5.436 6.028 9.731 0.4616 0.4095 0.4420 38731TIP3 H272768 5.345 6.035 9.610 2.1732 0.4144 -0.8990 38732TIP3 OH272769 0.373 5.315 9.943 -0.3602 -0.1740 -0.3292 38732TIP3 H172770 0.430 5.333 10.017 -0.1851 1.9662 -0.9318 38732TIP3 H272771 0.346 5.224 9.955 0.6950 -0.2696 1.6327 38733TIP3 OH272772 9.397 9.319 2.724 0.3416 -0.4239 -0.1796 38733TIP3 H172773 9.326 9.325 2.788 1.1412 0.1478 0.6951 38733TIP3 H272774 9.476 9.330 2.777 1.0122 0.3588 -1.3091 38734TIP3 OH272775 3.346 5.850 12.963 1.0420 0.2468 -0.1241 38734TIP3 H172776 3.297 5.775 12.928 1.2229 0.0390 0.0700 38734TIP3 H272777 3.363 5.828 13.054 0.8097 0.6704 0.0269 38735TIP3 OH272778 3.390 5.251 2.660 1.0182 0.6244 0.1181 38735TIP3 H172779 3.443 5.300 2.723 0.2738 0.8196 0.5916 38735TIP3 H272780 3.369 5.314 2.591 1.6348 0.4705 -0.2241 38736TIP3 OH272781 11.496 1.097 9.328 -0.6357 0.1718 0.1053 38736TIP3 H172782 11.503 1.034 9.256 1.1684 0.2716 0.1406 38736TIP3 H272783 11.586 1.107 9.359 -1.2617 0.7719 1.8370 38737TIP3 OH272784 1.906 7.478 11.559 -0.2436 0.3398 0.2064 38737TIP3 H172785 1.933 7.438 11.642 -2.1182 -0.2538 0.5884 38737TIP3 H272786 1.946 7.422 11.492 -0.7834 -0.7132 0.7308 38738TIP3 OH272787 10.738 10.540 2.864 -0.5177 -0.9747 -0.0012 38738TIP3 H172788 10.656 10.498 2.890 -0.8191 0.0177 0.7021 38738TIP3 H272789 10.757 10.602 2.934 0.5853 -0.8392 -0.3959 38739TIP3 OH272790 4.324 1.233 9.352 -0.5517 0.1234 -0.3032 38739TIP3 H172791 4.263 1.195 9.289 -3.0207 1.1511 1.3190 38739TIP3 H272792 4.379 1.292 9.300 -1.3271 -0.3811 -1.7444 38740TIP3 OH272793 5.272 1.265 0.397 0.0909 -0.3163 -0.1034 38740TIP3 H172794 5.363 1.238 0.392 0.1348 -0.4439 1.0740 38740TIP3 H272795 5.268 1.345 0.345 1.1238 0.3146 0.7521 38741TIP3 OH272796 5.788 2.104 9.805 -0.2081 -0.4732 0.4740 38741TIP3 H172797 5.817 2.189 9.836 -0.0357 -0.2876 -0.1697 38741TIP3 H272798 5.740 2.123 9.724 -1.3343 -0.8620 1.0353 38742TIP3 OH272799 6.026 5.315 8.580 -0.0360 -0.3197 0.1938 38742TIP3 H172800 6.114 5.324 8.542 0.6152 0.5254 1.8083 38742TIP3 H272801 5.988 5.402 8.573 -1.2280 -0.9275 -1.5109 38743TIP3 OH272802 9.600 6.128 4.128 0.0482 -0.0483 -0.1460 38743TIP3 H172803 9.532 6.190 4.154 0.0378 0.0099 -0.3086 38743TIP3 H272804 9.553 6.049 4.105 0.0782 -0.1867 0.2686 38744TIP3 OH272805 4.002 1.606 12.476 -0.2263 0.1522 -0.2809 38744TIP3 H172806 3.906 1.610 12.483 -0.2958 -0.4466 -0.7373 38744TIP3 H272807 4.023 1.670 12.408 -0.3721 -0.1591 -0.6279 38745TIP3 OH272808 1.738 2.352 1.248 -0.2741 0.0511 0.0985 38745TIP3 H172809 1.657 2.302 1.238 1.0811 -2.4516 0.8083 38745TIP3 H272810 1.761 2.378 1.159 0.3458 -3.0537 -0.7821 38746TIP3 OH272811 9.883 7.003 2.327 -0.5998 -0.4280 -0.1519 38746TIP3 H172812 9.966 6.962 2.352 -1.4110 -1.4769 0.9918 38746TIP3 H272813 9.906 7.093 2.305 0.8322 -0.6825 0.1928 38747TIP3 OH272814 1.900 1.656 1.474 -0.2833 0.7341 -0.4253 38747TIP3 H172815 1.908 1.565 1.447 1.2841 0.8737 -0.5104 38747TIP3 H272816 1.908 1.706 1.393 0.2174 0.9912 -0.2199 38748TIP3 OH272817 3.651 5.480 12.128 0.3034 0.6542 0.1090 38748TIP3 H172818 3.574 5.451 12.078 0.0260 -0.5565 1.2151 38748TIP3 H272819 3.722 5.483 12.063 -0.5359 1.3053 -0.8186 38749TIP3 OH272820 4.867 7.206 9.132 0.1391 -0.1383 0.5937 38749TIP3 H172821 4.932 7.175 9.069 0.0819 -0.9994 0.9464 38749TIP3 H272822 4.902 7.179 9.218 0.5815 1.6438 1.0246 38750TIP3 OH272823 7.885 11.340 1.635 0.1634 0.2279 0.7821 38750TIP3 H172824 7.846 11.420 1.601 -2.2848 -0.9515 0.5692 38750TIP3 H272825 7.905 11.360 1.726 -1.7535 0.7039 1.1435 38751TIP3 OH272826 5.712 9.800 11.030 -0.1089 -0.4309 -0.2946 38751TIP3 H172827 5.720 9.727 11.092 -0.4505 -0.8693 -0.7565 38751TIP3 H272828 5.703 9.758 10.945 -3.2331 0.0334 -0.3050 38752TIP3 OH272829 10.254 2.869 1.942 0.3153 -0.2110 0.2698 38752TIP3 H172830 10.284 2.958 1.960 0.6859 -0.5652 1.4716 38752TIP3 H272831 10.286 2.817 2.016 2.3895 -1.8823 -1.6399 38753TIP3 OH272832 7.017 4.473 0.680 0.3530 -0.6606 -0.2593 38753TIP3 H172833 6.937 4.493 0.729 0.5210 2.2040 -0.9840 38753TIP3 H272834 7.081 4.448 0.746 -0.7266 -1.5438 0.4772 38754TIP3 OH272835 1.125 6.629 4.471 0.7029 0.0325 -0.2811 38754TIP3 H172836 1.060 6.699 4.479 0.6071 -0.1979 1.2814 38754TIP3 H272837 1.190 6.649 4.538 0.8834 -1.1541 -0.0828 38755TIP3 OH272838 3.587 7.797 3.376 -0.1996 0.5969 0.1389 38755TIP3 H172839 3.593 7.839 3.291 -0.5565 -1.0153 -0.7402 38755TIP3 H272840 3.677 7.795 3.409 0.2644 -0.4636 -1.1014 38756TIP3 OH272841 10.413 1.583 8.256 -0.1320 0.0790 -0.6424 38756TIP3 H172842 10.459 1.666 8.272 -2.4744 1.4857 -0.6692 38756TIP3 H272843 10.471 1.516 8.291 0.7267 1.9552 1.8460 38757TIP3 OH272844 6.302 7.548 2.515 0.1286 -0.2614 0.3000 38757TIP3 H172845 6.332 7.552 2.606 -1.0824 -1.6152 0.7920 38757TIP3 H272846 6.381 7.526 2.465 0.5185 -1.0271 1.2194 38758TIP3 OH272847 4.033 9.006 3.511 -0.1218 0.0416 0.4027 38758TIP3 H172848 4.058 8.923 3.552 1.0330 0.6281 0.9431 38758TIP3 H272849 3.972 9.046 3.572 1.0165 0.5670 1.2415 38759TIP3 OH272850 10.045 6.205 2.662 0.1418 0.4214 0.0317 38759TIP3 H172851 10.063 6.228 2.571 2.6662 2.1033 0.8517 38759TIP3 H272852 10.130 6.210 2.706 -0.7946 -1.4718 2.2839 38760TIP3 OH272853 0.536 9.215 3.764 0.6473 -0.1868 -0.1103 38760TIP3 H172854 0.553 9.246 3.853 1.0916 0.1744 -0.3163 38760TIP3 H272855 0.479 9.282 3.726 -0.8428 -1.1122 0.3947 38761TIP3 OH272856 10.808 10.357 0.472 -0.2732 -0.8816 0.4465 38761TIP3 H172857 10.856 10.421 0.525 0.1818 -1.4761 0.7761 38761TIP3 H272858 10.857 10.353 0.390 -0.8872 -0.0766 0.0302 38762TIP3 OH272859 4.504 9.884 9.624 0.2529 0.5607 -0.8101 38762TIP3 H172860 4.459 9.864 9.542 0.7344 1.1767 -1.2347 38762TIP3 H272861 4.510 9.800 9.669 0.8770 0.0164 -1.8586 38763TIP3 OH272862 5.583 4.677 1.392 -0.0912 -0.0277 -0.1378 38763TIP3 H172863 5.630 4.622 1.330 0.9461 -0.8055 1.2733 38763TIP3 H272864 5.496 4.687 1.354 -0.0141 -1.8586 -0.9113 38764TIP3 OH272865 1.942 4.797 10.185 -0.4112 -0.3059 0.0234 38764TIP3 H172866 1.977 4.709 10.199 -0.5735 -0.5693 -1.1243 38764TIP3 H272867 1.989 4.852 10.248 -0.5640 -1.2603 0.9943 38765TIP3 OH272868 1.063 2.059 2.827 0.2187 -0.1313 -0.2477 38765TIP3 H172869 1.012 2.140 2.832 -0.9399 -0.8513 0.1420 38765TIP3 H272870 1.151 2.087 2.803 -0.0185 1.2834 0.4403 38766TIP3 OH272871 1.168 6.903 0.092 -0.4349 -0.8088 -0.0632 38766TIP3 H172872 1.258 6.924 0.069 -0.8958 1.2792 -0.1135 38766TIP3 H272873 1.163 6.918 0.187 -0.5103 -1.8315 0.1065 38767TIP3 OH272874 0.358 1.833 3.125 -0.2070 -0.0939 0.0097 38767TIP3 H172875 0.313 1.783 3.193 -2.2850 -0.3228 -1.4172 38767TIP3 H272876 0.437 1.781 3.106 -0.4530 -0.8945 1.0659 38768TIP3 OH272877 1.769 2.937 12.606 0.7368 0.6507 -0.2283 38768TIP3 H172878 1.796 2.928 12.515 -2.4512 -2.8698 -1.0794 38768TIP3 H272879 1.823 2.873 12.653 0.3458 0.3227 -0.2211 38769TIP3 OH272880 8.887 3.920 2.089 0.4159 0.0567 -0.2308 38769TIP3 H172881 8.888 3.824 2.094 -0.5173 -0.1826 -2.9464 38769TIP3 H272882 8.804 3.945 2.130 0.5037 -0.3368 0.1877 38770TIP3 OH272883 9.727 7.761 3.679 0.4268 0.1805 0.4871 38770TIP3 H172884 9.664 7.689 3.669 0.5013 -0.1878 2.2550 38770TIP3 H272885 9.730 7.776 3.774 0.9565 2.0516 0.2050 38771TIP3 OH272886 0.331 2.342 11.432 0.3454 0.3504 0.0084 38771TIP3 H172887 0.250 2.377 11.469 -0.2078 0.7296 -1.5158 38771TIP3 H272888 0.401 2.391 11.475 -0.3145 1.3385 -0.0278 38772TIP3 OH272889 4.331 0.194 11.412 -0.8073 -0.2479 0.4600 38772TIP3 H172890 4.273 0.219 11.340 -0.5256 -1.9522 -0.4119 38772TIP3 H272891 4.299 0.108 11.440 0.2496 -0.4494 1.1150 38773TIP3 OH272892 6.795 7.482 3.381 -0.4934 0.0797 -0.4070 38773TIP3 H172893 6.772 7.478 3.474 -0.6306 1.7849 -0.3296 38773TIP3 H272894 6.872 7.426 3.373 -0.8440 -0.5831 0.5985 38774TIP3 OH272895 3.139 6.897 2.101 0.2764 -0.2739 0.0833 38774TIP3 H172896 3.233 6.903 2.085 0.1959 0.8026 -0.0941 38774TIP3 H272897 3.122 6.965 2.166 -0.3597 -0.5277 0.1828 38775TIP3 OH272898 9.191 8.991 10.711 -0.7513 0.0042 -0.9225 38775TIP3 H172899 9.236 8.966 10.792 -0.5854 0.8095 -0.7592 38775TIP3 H272900 9.258 8.982 10.643 -0.7668 -0.2492 -0.9048 38776TIP3 OH272901 9.394 8.507 1.289 0.2685 -0.1484 0.2826 38776TIP3 H172902 9.451 8.534 1.361 0.3144 0.3700 0.0500 38776TIP3 H272903 9.415 8.566 1.218 -1.2740 0.7162 0.5063 38777TIP3 OH272904 2.834 7.026 11.427 0.2228 0.2105 0.9140 38777TIP3 H172905 2.760 7.047 11.483 0.6086 1.4540 0.9958 38777TIP3 H272906 2.861 7.110 11.390 0.1055 -0.5219 -0.9938 38778TIP3 OH272907 4.723 7.300 3.626 -0.0643 -0.3343 0.0488 38778TIP3 H172908 4.708 7.356 3.549 -1.0093 -0.8968 -0.1964 38778TIP3 H272909 4.791 7.345 3.676 -0.5349 0.8350 -0.3367 38779TIP3 OH272910 6.354 0.355 13.018 0.7299 -0.0333 -0.4714 38779TIP3 H172911 6.435 0.397 12.989 0.2159 1.5768 0.2943 38779TIP3 H272912 6.292 0.428 13.028 -0.5274 -1.1216 -0.1220 38780TIP3 OH272913 6.150 11.284 9.741 -0.0380 -0.3009 -0.0721 38780TIP3 H172914 6.072 11.236 9.771 -1.4348 1.5307 -0.5640 38780TIP3 H272915 6.130 11.376 9.760 2.1644 0.2066 0.0638 38781TIP3 OH272916 0.182 8.420 9.052 0.1743 -0.0373 -0.2429 38781TIP3 H172917 0.126 8.469 8.991 -2.9030 -1.6064 1.0614 38781TIP3 H272918 0.207 8.342 9.003 -1.2545 -0.7052 0.0495 38782TIP3 OH272919 7.367 7.549 9.565 -0.1918 -0.2903 -0.0075 38782TIP3 H172920 7.293 7.536 9.624 -0.5921 -2.1383 -0.8381 38782TIP3 H272921 7.442 7.558 9.623 -0.9000 0.4960 0.8185 38783TIP3 OH272922 3.265 7.410 10.999 -0.9731 -0.3937 0.0115 38783TIP3 H172923 3.352 7.450 11.003 -0.5504 -1.2110 -0.8409 38783TIP3 H272924 3.232 7.418 11.089 -0.4981 0.9330 0.1021 38784TIP3 OH272925 3.942 9.717 2.184 -0.2890 0.4201 -0.5834 38784TIP3 H172926 3.888 9.744 2.110 -0.8586 2.4463 0.4930 38784TIP3 H272927 3.883 9.666 2.239 -0.3802 0.4802 -0.6263 38785TIP3 OH272928 1.447 1.429 0.573 -0.4851 0.1036 0.3657 38785TIP3 H172929 1.486 1.473 0.649 0.0774 -0.3517 0.3528 38785TIP3 H272930 1.463 1.336 0.589 -1.0427 -0.0498 0.0563 38786TIP3 OH272931 10.127 10.444 9.294 0.3050 0.0102 -0.3274 38786TIP3 H172932 10.157 10.534 9.287 -1.4803 0.6266 -0.6444 38786TIP3 H272933 10.034 10.448 9.273 0.4842 -2.1463 -1.8315 38787TIP3 OH272934 3.572 8.092 4.078 -0.0859 -0.5418 0.4964 38787TIP3 H172935 3.593 8.149 4.152 0.2177 -1.8388 1.4371 38787TIP3 H272936 3.480 8.111 4.059 -0.1791 -0.2183 1.2348 38788TIP3 OH272937 5.497 9.386 9.203 -0.2934 0.0835 0.2225 38788TIP3 H172938 5.415 9.340 9.223 0.8916 -1.8645 0.8654 38788TIP3 H272939 5.492 9.405 9.110 -1.0653 -0.9585 0.0292 38789TIP3 OH272940 8.154 4.524 0.583 0.1213 -0.1194 -0.1295 38789TIP3 H172941 8.174 4.607 0.541 1.2791 -1.3213 -2.0833 38789TIP3 H272942 8.231 4.470 0.568 -0.5910 -1.5627 1.1184 38790TIP3 OH272943 5.509 9.892 1.010 0.0927 -0.0553 -0.0358 38790TIP3 H172944 5.563 9.971 1.010 0.3336 -0.2092 0.5392 38790TIP3 H272945 5.429 9.918 1.058 -0.7630 0.4305 -1.6565 38791TIP3 OH272946 9.968 1.958 0.408 -0.0911 0.3068 -0.5274 38791TIP3 H172947 9.934 1.950 0.319 -0.0808 1.1234 -0.6161 38791TIP3 H272948 9.985 2.052 0.419 -2.3034 0.5902 1.1335 38792TIP3 OH272949 11.467 8.140 2.184 -0.0675 -0.0413 0.0304 38792TIP3 H172950 11.406 8.214 2.192 1.2867 1.2248 -0.7939 38792TIP3 H272951 11.465 8.097 2.269 1.4924 2.9056 1.7209 38793TIP3 OH272952 2.624 8.059 8.551 -0.4597 -0.1547 -0.3123 38793TIP3 H172953 2.574 8.091 8.475 -0.7495 3.3494 1.1681 38793TIP3 H272954 2.561 8.060 8.623 0.7184 0.3324 0.7475 38794TIP3 OH272955 3.722 4.148 1.883 -0.3895 -0.2161 0.1367 38794TIP3 H172956 3.712 4.186 1.796 0.5194 -1.1832 -0.4062 38794TIP3 H272957 3.816 4.130 1.891 -0.3895 0.3062 1.5102 38795TIP3 OH272958 7.229 9.397 12.921 -0.0154 0.5642 0.2681 38795TIP3 H172959 7.181 9.441 12.991 -0.0950 1.4311 -0.3038 38795TIP3 H272960 7.186 9.426 12.841 -0.5039 -1.1396 -0.1107 38796TIP3 OH272961 9.291 3.130 12.457 0.3991 0.1496 -0.2780 38796TIP3 H172962 9.258 3.211 12.496 0.8679 0.0985 0.2426 38796TIP3 H272963 9.377 3.153 12.424 1.0092 -0.3985 0.8667 38797TIP3 OH272964 1.062 11.360 0.679 0.5846 0.3097 -0.2990 38797TIP3 H172965 1.073 11.287 0.619 -1.5366 -0.1328 -0.2031 38797TIP3 H272966 1.032 11.432 0.624 -0.6335 0.1135 0.0762 38798TIP3 OH272967 2.673 1.016 9.047 0.3044 -0.6031 0.3659 38798TIP3 H172968 2.750 1.030 9.101 1.2241 -0.0500 -1.0304 38798TIP3 H272969 2.706 0.972 8.969 -1.3159 -3.3869 1.1192 38799TIP3 OH272970 10.605 6.940 3.924 0.4137 -0.6399 -0.4504 38799TIP3 H172971 10.697 6.916 3.940 1.4710 1.7567 -2.2835 38799TIP3 H272972 10.569 6.865 3.877 1.9931 -0.8998 -1.3232 38800TIP3 OH272973 9.387 0.348 0.396 -0.0600 -0.4173 -0.1592 38800TIP3 H172974 9.403 0.428 0.447 1.1047 -1.5359 1.3257 38800TIP3 H272975 9.473 0.307 0.386 -0.7153 -1.8640 -0.2140 38801TIP3 OH272976 0.934 7.919 3.009 0.3960 -0.2815 0.4352 38801TIP3 H172977 0.853 7.965 3.028 0.3071 0.2261 -1.0047 38801TIP3 H272978 0.906 7.830 2.987 -0.0516 0.3581 -1.9298 38802TIP3 OH272979 2.954 11.345 2.156 0.1771 -0.3512 -0.4635 38802TIP3 H172980 2.905 11.332 2.237 -3.2884 -0.8876 -2.4345 38802TIP3 H272981 2.936 11.436 2.131 -1.5066 -1.0603 -2.1121 38803TIP3 OH272982 11.237 10.094 8.846 -0.0368 -0.2764 0.3081 38803TIP3 H172983 11.254 10.030 8.777 -0.0955 -1.1979 1.1311 38803TIP3 H272984 11.173 10.155 8.807 0.1369 -0.6197 -0.5310 38804TIP3 OH272985 6.410 6.625 1.215 0.0403 -0.0103 0.0071 38804TIP3 H172986 6.353 6.654 1.143 -0.7493 -0.4185 0.4461 38804TIP3 H272987 6.487 6.589 1.172 -0.2765 0.0600 -0.6294 38805TIP3 OH272988 3.667 0.303 3.240 0.2616 -0.1474 0.2349 38805TIP3 H172989 3.721 0.379 3.215 1.2242 -0.7273 0.4845 38805TIP3 H272990 3.579 0.325 3.209 0.9042 0.2187 -1.4920 38806TIP3 OH272991 6.305 0.523 1.004 0.1065 0.8019 0.2227 38806TIP3 H172992 6.225 0.494 1.047 1.0191 0.8105 2.0156 38806TIP3 H272993 6.338 0.594 1.059 2.9698 -1.2453 1.4222 38807TIP3 OH272994 5.321 7.070 12.174 -0.1844 -0.4350 0.1183 38807TIP3 H172995 5.281 7.029 12.251 -0.1096 -2.2724 -0.7686 38807TIP3 H272996 5.321 7.163 12.194 -0.6277 -0.8221 2.1246 38808TIP3 OH272997 9.038 5.086 1.686 -0.3791 0.4555 0.0448 38808TIP3 H172998 8.950 5.049 1.675 -0.2436 0.1282 0.0435 38808TIP3 H272999 9.059 5.125 1.601 0.4200 -1.5348 -0.7303 38809TIP3 OH273000 5.141 7.661 3.398 -0.1373 -0.3497 -0.1682 38809TIP3 H173001 5.225 7.618 3.413 0.2000 0.8722 1.8997 38809TIP3 H273002 5.077 7.604 3.441 -0.2756 -0.8911 -1.0788 38810TIP3 OH273003 0.093 9.692 11.767 0.4183 -0.6181 0.5481 38810TIP3 H173004 0.056 9.757 11.826 0.8691 -1.8100 2.2253 38810TIP3 H273005 0.029 9.684 11.696 0.6323 2.0415 -0.0570 38811TIP3 OH273006 4.889 10.483 11.313 -0.1468 0.8890 0.1917 38811TIP3 H173007 4.933 10.399 11.324 0.7257 1.4403 1.2313 38811TIP3 H273008 4.861 10.507 11.402 -1.9570 0.8918 -0.3380 38812TIP3 OH273009 6.878 7.121 8.629 0.5194 0.2420 -0.0472 38812TIP3 H173010 6.898 7.104 8.537 -0.5718 0.5079 -0.3425 38812TIP3 H273011 6.939 7.191 8.654 2.3211 -1.2803 0.0794 38813TIP3 OH273012 10.525 5.493 0.838 0.5313 0.0663 0.5245 38813TIP3 H173013 10.601 5.441 0.865 1.2601 1.6114 1.6763 38813TIP3 H273014 10.459 5.476 0.905 0.1487 -0.6565 -0.0304 38814TIP3 OH273015 8.250 6.706 9.950 -0.6269 -0.7234 0.3786 38814TIP3 H173016 8.331 6.756 9.944 -0.5392 -0.9898 -1.0211 38814TIP3 H273017 8.240 6.687 10.043 1.6290 -1.8710 0.4482 38815TIP3 OH273018 4.315 0.325 0.637 -0.5112 0.0732 0.6862 38815TIP3 H173019 4.278 0.406 0.602 -0.1551 -0.2394 -0.4445 38815TIP3 H273020 4.409 0.343 0.644 -0.2756 -0.5814 -0.5806 38816TIP3 OH273021 4.694 2.056 1.316 0.2870 0.2334 0.2130 38816TIP3 H173022 4.766 2.071 1.378 1.4336 -2.2934 -0.3871 38816TIP3 H273023 4.720 2.106 1.238 0.0185 1.4838 0.8881 38817TIP3 OH273024 8.822 3.048 12.041 0.2797 -0.0516 0.2199 38817TIP3 H173025 8.812 3.124 12.099 0.9045 0.2953 -0.1210 38817TIP3 H273026 8.753 2.988 12.069 -0.4163 0.7637 0.2945 38818TIP3 OH273027 11.330 9.701 4.010 0.4774 0.2373 0.3702 38818TIP3 H173028 11.368 9.614 4.015 0.9487 0.4067 -0.2027 38818TIP3 H273029 11.398 9.755 3.970 0.1639 0.8515 0.6565 38819TIP3 OH273030 10.421 5.061 3.548 0.7928 0.0293 -0.0852 38819TIP3 H173031 10.400 5.005 3.622 -0.0006 0.3990 -0.0214 38819TIP3 H273032 10.345 5.118 3.539 1.6442 1.2014 -0.0574 38820TIP3 OH273033 9.728 6.912 3.643 0.1917 -0.5508 -0.0193 38820TIP3 H173034 9.812 6.927 3.686 0.2387 1.5502 -0.7038 38820TIP3 H273035 9.669 6.976 3.684 -0.5855 -0.7304 -0.8302 38821TIP3 OH273036 9.238 9.112 1.258 0.3966 -0.8193 1.1442 38821TIP3 H173037 9.317 9.071 1.224 2.2597 2.4014 1.2389 38821TIP3 H273038 9.200 9.158 1.183 -0.9957 -1.6472 1.2930 38822TIP3 OH273039 4.400 5.623 0.361 0.0808 0.0458 0.0329 38822TIP3 H173040 4.355 5.693 0.313 -1.4233 -0.7806 0.1686 38822TIP3 H273041 4.341 5.548 0.355 2.3570 -1.7557 -1.4675 38823TIP3 OH273042 4.883 3.893 12.923 0.5690 0.1715 -0.5786 38823TIP3 H173043 4.799 3.931 12.952 -0.9880 -1.8551 -2.1176 38823TIP3 H273044 4.898 3.820 12.982 0.3706 -0.4627 -1.2959 38824TIP3 OH273045 6.816 8.581 12.335 -0.5575 0.1091 -0.1163 38824TIP3 H173046 6.895 8.537 12.366 -1.3948 -1.7235 -0.4843 38824TIP3 H273047 6.832 8.674 12.354 0.9555 -0.4001 1.3805 38825TIP3 OH273048 10.544 3.460 9.588 -0.0057 -0.0051 -0.0200 38825TIP3 H173049 10.495 3.378 9.584 -1.5400 0.9124 -1.0630 38825TIP3 H273050 10.542 3.485 9.681 2.3446 -2.1645 0.7099 38826TIP3 OH273051 11.335 6.736 0.229 0.1700 -0.3326 0.1594 38826TIP3 H173052 11.388 6.815 0.223 -0.9167 0.4028 -0.1082 38826TIP3 H273053 11.258 6.762 0.280 -0.5282 -1.0149 -0.5081 38827TIP3 OH273054 11.644 0.908 10.788 0.1177 -0.0461 0.0544 38827TIP3 H173055 11.616 0.823 10.754 -0.1506 -0.4862 1.3266 38827TIP3 H273056 11.564 0.961 10.788 -0.0980 -0.3615 0.9102 38828TIP3 OH273057 3.733 6.048 0.059 -0.0998 -0.5521 -0.0094 38828TIP3 H173058 3.638 6.056 0.045 -0.0708 0.1022 0.1536 38828TIP3 H273059 3.772 6.101 -0.010 0.2234 -2.3449 -1.2841 38829TIP3 OH273060 9.975 9.673 11.401 0.1301 -0.1024 0.1863 38829TIP3 H173061 9.881 9.684 11.389 -0.0284 -0.5070 1.0269 38829TIP3 H273062 9.984 9.601 11.464 0.9170 1.5624 2.0957 38830TIP3 OH273063 9.951 4.602 4.665 -0.2627 0.2075 0.5832 38830TIP3 H173064 9.946 4.543 4.741 1.7814 -0.7489 0.0541 38830TIP3 H273065 10.025 4.659 4.684 1.1151 -0.8800 -1.1800 38831TIP3 OH273066 1.115 10.673 9.345 -0.0033 -0.5742 -0.1045 38831TIP3 H173067 1.138 10.702 9.433 2.1214 -1.5450 -0.2876 38831TIP3 H273068 1.136 10.580 9.344 0.1766 -0.5403 -1.7057 38832TIP3 OH273069 3.793 9.097 12.449 0.1453 -0.5108 -0.1039 38832TIP3 H173070 3.847 9.019 12.432 -0.0105 -0.4361 -0.9578 38832TIP3 H273071 3.848 9.170 12.421 0.0401 -0.3509 0.1060 38833TIP3 OH273072 2.566 4.868 12.650 -0.1028 -0.0691 -0.1148 38833TIP3 H173073 2.572 4.845 12.743 -0.0679 -1.8309 -0.5101 38833TIP3 H273074 2.657 4.881 12.623 -0.1777 1.6337 0.3319 38834TIP3 OH273075 1.731 6.619 3.247 0.1016 -0.6845 -0.3138 38834TIP3 H173076 1.643 6.650 3.222 -0.1755 -0.7374 0.5756 38834TIP3 H273077 1.760 6.569 3.171 -0.5706 -0.5264 -0.6898 38835TIP3 OH273078 10.793 2.085 11.350 -0.5132 0.2186 0.1652 38835TIP3 H173079 10.819 2.107 11.440 -0.3289 -0.7855 0.3678 38835TIP3 H273080 10.770 2.169 11.311 -0.8876 0.6394 1.2455 38836TIP3 OH273081 7.332 10.148 4.365 -0.2949 0.3053 -0.0113 38836TIP3 H173082 7.330 10.230 4.414 -2.4039 0.6127 -0.5343 38836TIP3 H273083 7.257 10.099 4.397 2.8424 -3.1378 2.9694 38837TIP3 OH273084 0.534 6.124 12.577 0.4806 0.1294 -0.4687 38837TIP3 H173085 0.553 6.034 12.552 1.2475 0.0662 0.3168 38837TIP3 H273086 0.450 6.120 12.621 -0.2347 0.0408 -1.7804 38838TIP3 OH273087 2.712 1.090 0.124 0.5019 -0.7141 -0.8575 38838TIP3 H173088 2.622 1.058 0.114 0.4241 -0.3245 -1.4300 38838TIP3 H273089 2.702 1.180 0.154 0.7186 -1.0697 0.3262 38839TIP3 OH273090 6.881 6.248 8.526 -0.0476 0.3274 0.0636 38839TIP3 H173091 6.864 6.274 8.617 -1.8152 -1.1033 0.1970 38839TIP3 H273092 6.977 6.240 8.522 0.0247 -0.9360 2.2486 38840TIP3 OH273093 10.333 8.046 10.508 -0.3664 -0.0839 0.3813 38840TIP3 H173094 10.334 8.118 10.446 -0.8104 0.9545 1.5399 38840TIP3 H273095 10.240 8.027 10.521 -0.2471 -1.2941 -0.3641 38841TIP3 OH273096 1.539 11.742 3.090 -0.0401 0.1195 0.5433 38841TIP3 H173097 1.523 11.713 3.000 0.3708 1.5061 0.0076 38841TIP3 H273098 1.497 11.828 3.095 -1.2198 -0.5136 2.0912 38842TIP3 OH273099 4.675 7.675 3.708 0.3798 -0.4683 0.7717 38842TIP3 H173100 4.601 7.636 3.661 1.0438 -0.9771 0.1342 38842TIP3 H273101 4.752 7.651 3.657 1.1581 -1.2357 2.2104 38843TIP3 OH273102 10.548 4.950 2.835 0.3409 -0.3286 0.8044 38843TIP3 H173103 10.514 4.863 2.813 -0.0801 0.1019 -0.2930 38843TIP3 H273104 10.608 4.971 2.763 -0.4647 0.7857 0.4488 38844TIP3 OH273105 11.848 3.222 11.439 -0.0716 -0.4427 -0.5661 38844TIP3 H173106 11.938 3.253 11.450 0.5681 -1.8322 -1.6002 38844TIP3 H273107 11.846 3.137 11.481 -1.0011 -0.3045 -0.3015 38845TIP3 OH273108 8.917 10.755 1.105 -0.0826 0.0529 0.0246 38845TIP3 H173109 8.924 10.662 1.081 -0.5893 0.4079 -1.6363 38845TIP3 H273110 8.905 10.754 1.200 -3.0986 -1.7647 -0.2564 38846TIP3 OH273111 6.766 3.296 3.517 0.1978 -0.6660 -0.1009 38846TIP3 H173112 6.730 3.332 3.597 -0.0078 1.6013 -1.1356 38846TIP3 H273113 6.781 3.204 3.536 -1.2560 -0.5153 2.0253 38847TIP3 OH273114 3.218 8.723 10.125 -0.2424 0.5768 -0.1400 38847TIP3 H173115 3.172 8.690 10.202 0.3887 1.6054 0.7002 38847TIP3 H273116 3.207 8.654 10.059 -0.2894 -0.5906 1.0528 38848TIP3 OH273117 0.612 1.453 10.016 0.6295 -0.7138 0.3366 38848TIP3 H173118 0.684 1.411 9.969 -0.0780 -1.6483 0.0609 38848TIP3 H273119 0.535 1.401 9.994 -0.5374 1.4044 -1.0040 38849TIP3 OH273120 7.439 6.236 2.844 0.2193 -0.2378 -0.2279 38849TIP3 H173121 7.448 6.188 2.762 0.5047 -2.1589 0.8587 38849TIP3 H273122 7.526 6.232 2.883 -0.0910 0.0112 0.4954 38850TIP3 OH273123 11.758 3.205 8.950 -0.2746 0.0404 0.0708 38850TIP3 H173124 11.832 3.264 8.964 -0.0209 -0.3444 0.3668 38850TIP3 H273125 11.722 3.232 8.866 0.7173 -0.3103 -0.4801 38851TIP3 OH273126 3.472 9.891 10.402 0.2668 0.3977 -0.0536 38851TIP3 H173127 3.525 9.959 10.443 1.2209 -0.8061 0.7890 38851TIP3 H273128 3.521 9.810 10.416 -1.8526 -0.8184 0.9070 38852TIP3 OH273129 5.051 9.758 2.179 0.0817 0.3076 0.6285 38852TIP3 H173130 4.971 9.778 2.131 0.2668 -0.3686 0.0071 38852TIP3 H273131 5.040 9.800 2.264 -0.7957 0.4797 0.4398 38853TIP3 OH273132 6.826 7.756 3.333 0.6416 -0.2477 -0.3088 38853TIP3 H173133 6.847 7.785 3.244 2.8527 0.0886 0.2537 38853TIP3 H273134 6.818 7.661 3.326 0.8922 -0.2315 -0.8607 38854TIP3 OH273135 6.461 9.532 11.035 0.2218 -0.1426 -0.2465 38854TIP3 H173136 6.469 9.627 11.030 -0.5934 -0.0379 0.2942 38854TIP3 H273137 6.371 9.517 11.061 -0.2569 -1.1275 -2.2411 38855TIP3 OH273138 8.048 3.950 2.773 -0.0287 -0.1103 0.3796 38855TIP3 H173139 8.031 3.857 2.765 1.0107 -0.2669 -0.3007 38855TIP3 H273140 7.966 3.992 2.747 0.4085 -0.8199 -2.5933 38856TIP3 OH273141 9.014 7.241 4.277 -0.0076 -0.0789 0.0486 38856TIP3 H173142 8.974 7.167 4.231 0.8507 0.4549 -1.6329 38856TIP3 H273143 9.037 7.206 4.363 0.1590 -1.6968 -0.6268 38857TIP3 OH273144 8.503 5.275 0.327 -0.0807 -0.0840 0.6781 38857TIP3 H173145 8.590 5.262 0.291 0.4249 0.8420 1.5228 38857TIP3 H273146 8.508 5.359 0.373 -1.3084 -0.1958 1.0579 38858TIP3 OH273147 0.616 6.073 3.443 0.2528 -0.0124 -0.3285 38858TIP3 H173148 0.581 6.006 3.384 1.4383 -1.3597 0.4279 38858TIP3 H273149 0.710 6.053 3.448 0.0798 -0.5088 2.6360 38859TIP3 OH273150 8.836 7.199 0.187 0.4872 0.5340 0.1260 38859TIP3 H173151 8.880 7.179 0.104 1.4385 -1.8822 1.1207 38859TIP3 H273152 8.760 7.251 0.161 1.2677 0.6782 -2.1518 38860TIP3 OH273153 7.194 6.235 0.308 -0.5939 -0.3142 -0.2731 38860TIP3 H173154 7.208 6.264 0.398 0.0171 -0.2957 -0.3686 38860TIP3 H273155 7.256 6.287 0.257 -1.6311 0.4075 -0.8450 38861TIP3 OH273156 6.646 0.035 11.314 -0.5384 0.1752 0.1471 38861TIP3 H173157 6.673 0.022 11.405 0.3342 0.4113 -0.0695 38861TIP3 H273158 6.624 0.128 11.309 0.6597 0.4647 -0.1800 38862TIP3 OH273159 0.022 7.722 9.289 0.3930 0.1466 0.7237 38862TIP3 H173160 0.089 7.757 9.230 0.3732 -2.9653 -1.3902 38862TIP3 H273161 0.055 7.637 9.317 -1.9321 -0.8265 0.8228 38863TIP3 OH273162 8.449 11.154 3.503 -0.0966 -0.2534 0.3912 38863TIP3 H173163 8.389 11.166 3.430 -0.0194 -0.4599 0.2923 38863TIP3 H273164 8.454 11.059 3.514 -1.0378 -0.2071 1.4316 38864TIP3 OH273165 9.077 11.657 8.693 -0.1572 0.7268 -0.0310 38864TIP3 H173166 9.034 11.676 8.609 -1.9789 0.5575 0.8226 38864TIP3 H273167 9.110 11.567 8.684 -0.7132 0.5600 -0.4249 38865TIP3 OH273168 5.372 9.047 2.155 0.3509 0.1659 -0.1493 38865TIP3 H173169 5.418 9.002 2.225 0.0168 -0.3929 -0.2870 38865TIP3 H273170 5.319 8.979 2.112 2.5708 -0.1376 -2.6774 38866TIP3 OH273171 6.473 2.632 4.774 0.0488 0.2325 0.5085 38866TIP3 H173172 6.379 2.632 4.792 -0.4170 -0.7560 -1.5861 38866TIP3 H273173 6.513 2.671 4.852 -2.1222 1.1122 1.2546 38867TIP3 OH273174 1.683 11.735 2.241 -0.5462 0.1576 0.7846 38867TIP3 H173175 1.616 11.666 2.239 -1.1845 0.7619 0.8491 38867TIP3 H273176 1.765 11.688 2.229 -1.1663 -0.3305 -2.3669 38868TIP3 OH273177 10.663 11.657 9.187 -0.5163 0.5143 0.2544 38868TIP3 H173178 10.575 11.633 9.216 -0.4598 -2.0350 -1.3714 38868TIP3 H273179 10.719 11.638 9.262 -0.7544 -3.0326 -0.2927 38869TIP3 OH273180 0.716 10.096 9.153 -0.5075 0.1007 -0.3708 38869TIP3 H173181 0.635 10.072 9.108 -1.2436 -1.6662 1.7323 38869TIP3 H273182 0.691 10.104 9.245 1.6463 -0.2543 0.2979 38870TIP3 OH273183 4.653 8.277 2.807 0.0680 0.1253 0.0700 38870TIP3 H173184 4.725 8.254 2.866 0.9743 2.6563 0.0893 38870TIP3 H273185 4.584 8.309 2.865 0.0643 0.4334 -0.1017 38871TIP3 OH273186 0.025 0.690 1.831 0.2359 0.2730 0.6389 38871TIP3 H173187 0.063 0.751 1.768 -0.0298 -0.0322 0.1817 38871TIP3 H273188 0.100 0.657 1.881 0.5396 -0.1036 -0.0653 38872TIP3 OH273189 7.467 10.459 3.739 0.4911 -0.2507 -0.1504 38872TIP3 H173190 7.447 10.366 3.748 -1.7232 0.2881 1.1760 38872TIP3 H273191 7.451 10.478 3.647 1.9508 -1.3345 -0.6779 38873TIP3 OH273192 6.152 2.313 3.823 0.4415 -0.4731 -0.6412 38873TIP3 H173193 6.127 2.244 3.762 -1.1412 0.2051 -0.8130 38873TIP3 H273194 6.178 2.387 3.767 -0.9599 0.1318 -0.5326 38874TIP3 OH273195 5.494 9.355 9.784 0.7225 -0.0634 0.0200 38874TIP3 H173196 5.524 9.265 9.794 0.9266 -0.0174 -0.1589 38874TIP3 H273197 5.558 9.407 9.834 0.3878 -0.0526 0.4428 38875TIP3 OH273198 3.714 8.873 10.440 -0.4611 0.2785 -0.4159 38875TIP3 H173199 3.756 8.829 10.365 -0.1399 -1.5235 0.7491 38875TIP3 H273200 3.721 8.810 10.512 0.4194 2.4408 1.5273 38876TIP3 OH273201 0.774 7.137 1.632 -0.4622 -0.4951 -0.4415 38876TIP3 H173202 0.747 7.049 1.657 0.5680 -0.7313 -0.0976 38876TIP3 H273203 0.812 7.127 1.544 2.3852 -1.0000 0.7269 38877TIP3 OH273204 1.972 7.007 0.163 0.5213 -0.0749 -0.4605 38877TIP3 H173205 2.003 6.920 0.186 0.2436 -0.5212 -1.7111 38877TIP3 H273206 1.899 6.992 0.104 0.1217 1.0065 -0.2634 38878TIP3 OH273207 5.189 3.388 1.031 -0.1244 -0.6324 -0.4807 38878TIP3 H173208 5.223 3.469 1.069 0.7541 -0.6669 -1.1462 38878TIP3 H273209 5.262 3.326 1.036 -0.5141 -1.1265 -0.7463 38879TIP3 OH273210 1.753 1.054 11.653 0.2050 -1.0218 -0.2889 38879TIP3 H173211 1.741 1.011 11.568 0.4397 -0.2466 -0.7250 38879TIP3 H273212 1.754 1.147 11.632 -1.1653 -0.7415 0.7336 38880TIP3 OH273213 0.955 1.153 8.977 -0.8617 0.2592 0.4866 38880TIP3 H173214 0.888 1.085 8.988 0.9561 -1.9802 -1.0632 38880TIP3 H273215 0.983 1.174 9.066 -0.0161 -2.7154 1.0560 38881TIP3 OH273216 9.903 0.730 10.826 -0.0428 0.1091 0.2892 38881TIP3 H173217 9.875 0.676 10.752 -0.8173 0.5057 0.2844 38881TIP3 H273218 9.990 0.760 10.803 -1.2627 2.4328 -1.7116 38882TIP3 OH273219 2.272 8.862 11.738 -1.2598 1.0468 0.6144 38882TIP3 H173220 2.344 8.917 11.708 -0.5393 -0.8030 -1.2956 38882TIP3 H273221 2.205 8.871 11.671 -1.5277 0.3616 0.7805 38883TIP3 OH273222 1.397 9.374 1.545 0.6983 -0.2716 -0.3052 38883TIP3 H173223 1.346 9.425 1.483 0.3746 -0.0605 0.1312 38883TIP3 H273224 1.337 9.306 1.576 0.5245 0.2689 0.5659 38884TIP3 OH273225 1.231 1.211 10.180 0.2178 0.0541 -0.0706 38884TIP3 H173226 1.268 1.247 10.100 -1.5426 0.1661 -0.8799 38884TIP3 H273227 1.140 1.240 10.179 -0.5788 -2.2247 0.5758 38885TIP3 OH273228 5.448 8.467 3.794 -0.1168 -0.0024 -0.5405 38885TIP3 H173229 5.364 8.421 3.807 -0.0189 0.1544 0.7641 38885TIP3 H273230 5.512 8.396 3.784 -0.1558 -0.1390 0.1637 38886TIP3 OH273231 9.609 0.431 10.851 -0.5397 0.0378 0.1469 38886TIP3 H173232 9.656 0.357 10.889 -1.4302 -0.0158 1.2071 38886TIP3 H273233 9.544 0.455 10.918 1.2665 3.3245 0.9318 38887TIP3 OH273234 9.181 8.442 12.810 0.3366 0.3766 -0.1430 38887TIP3 H173235 9.167 8.371 12.873 1.2782 0.3525 0.0512 38887TIP3 H273236 9.103 8.497 12.818 0.2123 0.0936 0.6819 38888TIP3 OH273237 5.845 9.479 10.447 0.3753 -0.0442 -0.7922 38888TIP3 H173238 5.861 9.573 10.453 0.9395 -0.0145 -2.2919 38888TIP3 H273239 5.765 9.472 10.395 -0.9481 -0.3662 1.2130 38889TIP3 OH273240 6.333 8.482 1.826 0.3583 -0.3564 -0.4280 38889TIP3 H173241 6.314 8.470 1.919 1.7198 0.2845 -0.0380 38889TIP3 H273242 6.358 8.395 1.795 -1.3425 -0.8406 -0.5274 38890TIP3 OH273243 4.614 2.872 2.576 -0.3860 -0.4848 -0.2648 38890TIP3 H173244 4.566 2.883 2.494 -2.2012 -0.6633 0.7125 38890TIP3 H273245 4.701 2.841 2.549 -0.5815 0.4429 -2.1438 38891TIP3 OH273246 1.216 11.818 13.011 -0.1083 -0.5857 -0.3581 38891TIP3 H173247 1.234 11.777 12.926 0.6633 -0.5699 -0.2102 38891TIP3 H273248 1.301 11.821 13.055 -0.2531 0.6460 -0.1240 38892TIP3 OH273249 0.326 3.898 1.781 0.3618 0.2076 -0.0140 38892TIP3 H173250 0.419 3.921 1.782 0.9903 -2.0992 -0.0090 38892TIP3 H273251 0.293 3.926 1.866 0.9747 1.2730 -0.1133 38893TIP3 OH273252 1.274 1.972 2.186 0.0776 -0.3420 0.7285 38893TIP3 H173253 1.274 2.002 2.095 -0.6295 -0.3672 0.7143 38893TIP3 H273254 1.200 1.911 2.191 -2.2602 2.3824 2.1928 38894TIP3 OH273255 11.639 10.903 2.761 0.2370 -0.9904 0.4445 38894TIP3 H173256 11.592 10.904 2.678 1.5049 -0.6919 -0.2963 38894TIP3 H273257 11.586 10.847 2.818 -0.9885 -0.6768 -0.3556 38895TIP3 OH273258 3.471 8.416 10.504 -0.5804 -0.0012 0.0609 38895TIP3 H173259 3.542 8.463 10.547 -0.7421 -0.8360 1.3127 38895TIP3 H273260 3.399 8.479 10.499 0.3994 1.0423 -1.7765 38896TIP3 OH273261 3.499 4.331 10.707 -0.2038 0.0065 0.0083 38896TIP3 H173262 3.530 4.388 10.778 -0.6008 0.8193 -0.4498 38896TIP3 H273263 3.430 4.382 10.664 -1.6800 -1.4735 0.5517 38897TIP3 OH273264 5.438 11.007 4.666 -0.2087 0.0347 -0.3190 38897TIP3 H173265 5.451 10.968 4.753 -1.4597 0.2336 -0.0199 38897TIP3 H273266 5.417 11.098 4.684 -1.1573 -0.0769 -0.7718 38898TIP3 OH273267 1.491 5.985 10.811 -0.3926 0.6207 -0.2592 38898TIP3 H173268 1.420 5.923 10.830 0.6190 -0.0867 1.4747 38898TIP3 H273269 1.458 6.069 10.843 -0.5531 0.3405 0.3290 38899TIP3 OH273270 5.011 6.028 1.993 0.2852 -0.0563 0.3427 38899TIP3 H173271 5.052 6.102 1.948 -0.4168 -0.1661 -0.5019 38899TIP3 H273272 5.026 5.954 1.934 0.4934 -0.4796 0.9197 38900TIP3 OH273273 9.038 3.756 10.439 1.2783 0.3587 0.2348 38900TIP3 H173274 9.074 3.781 10.354 -1.6804 -0.7312 -1.5031 38900TIP3 H273275 8.985 3.831 10.466 0.2604 -0.1902 -0.1546 38901TIP3 OH273276 2.668 3.086 0.159 -0.2510 0.5498 0.8675 38901TIP3 H173277 2.626 3.109 0.242 -0.3021 -1.4072 1.4388 38901TIP3 H273278 2.657 2.991 0.153 1.5431 0.3780 -0.3960 38902TIP3 OH273279 5.120 5.648 4.227 -0.1071 0.4632 0.4188 38902TIP3 H173280 5.047 5.660 4.288 0.3684 0.7339 0.9333 38902TIP3 H273281 5.197 5.674 4.276 -0.0291 4.3610 -1.4291 38903TIP3 OH273282 5.547 6.967 8.592 1.0204 0.3866 0.2618 38903TIP3 H173283 5.593 6.935 8.669 0.6323 -0.1716 0.2728 38903TIP3 H273284 5.479 7.025 8.627 0.4618 -0.3236 0.4049 38904TIP3 OH273285 10.024 2.422 10.593 -0.1467 -0.2705 -0.1075 38904TIP3 H173286 10.025 2.440 10.687 -1.1758 0.0088 -0.1309 38904TIP3 H273287 10.043 2.506 10.552 -1.8152 0.1238 -0.1624 38905TIP3 OH273288 1.638 6.814 12.600 -0.3624 -0.0653 0.2930 38905TIP3 H173289 1.595 6.782 12.520 0.5911 -1.6251 0.3591 38905TIP3 H273290 1.619 6.908 12.602 -0.3875 0.0116 -1.7810 38906TIP3 OH273291 10.799 10.339 12.442 -0.2645 -0.2007 -0.3208 38906TIP3 H173292 10.716 10.291 12.441 -0.3005 -0.1449 -1.5614 38906TIP3 H273293 10.782 10.418 12.390 0.4194 0.0776 -0.1372 38907TIP3 OH273294 3.188 0.789 11.380 0.2112 0.1439 0.2007 38907TIP3 H173295 3.107 0.782 11.432 1.3294 -2.7021 1.7909 38907TIP3 H273296 3.219 0.878 11.397 -3.0792 1.7868 -1.4166 38908TIP3 OH273297 8.640 2.720 0.525 0.2001 -0.1430 0.2134 38908TIP3 H173298 8.670 2.797 0.574 1.9409 -1.1831 0.8810 38908TIP3 H273299 8.635 2.650 0.591 -0.8749 -0.7312 -0.4642 38909TIP3 OH273300 3.069 1.642 1.170 0.2321 0.1239 0.3671 38909TIP3 H173301 3.107 1.730 1.170 1.0979 -0.1854 2.7714 38909TIP3 H273302 2.975 1.657 1.174 0.2698 0.9060 -1.0229 38910TIP3 OH273303 10.473 11.544 9.013 0.2718 -0.5017 -0.2617 38910TIP3 H173304 10.560 11.556 8.976 -0.0421 0.1684 -0.8098 38910TIP3 H273305 10.463 11.449 9.023 0.2802 -0.7371 -2.1192 38911TIP3 OH273306 8.118 4.142 1.817 0.6155 -0.4213 -0.1701 38911TIP3 H173307 8.140 4.215 1.875 -1.5258 0.7425 -0.7114 38911TIP3 H273308 8.183 4.075 1.837 2.6075 1.5680 0.4382 38912TIP3 OH273309 4.579 6.445 0.768 0.0710 0.1478 -0.2855 38912TIP3 H173310 4.597 6.523 0.716 -2.3795 0.7371 -0.3786 38912TIP3 H273311 4.612 6.465 0.855 0.1338 0.9764 -0.4935 38913TIP3 OH273312 2.470 5.385 3.035 -0.0986 -0.5692 -0.5137 38913TIP3 H173313 2.452 5.423 3.121 0.3659 0.2378 -0.7630 38913TIP3 H273314 2.559 5.349 3.044 0.5159 0.7611 -1.0601 38914TIP3 OH273315 0.050 6.169 9.667 0.3543 0.5311 -0.8397 38914TIP3 H173316 0.004 6.155 9.750 3.4244 1.1051 1.0957 38914TIP3 H273317 -0.001 6.119 9.603 -2.1033 0.0011 1.3409 38915TIP3 OH273318 5.561 2.979 8.685 -0.1952 -0.3969 0.0539 38915TIP3 H173319 5.602 2.932 8.757 -0.8819 -0.2803 0.5298 38915TIP3 H273320 5.479 3.012 8.722 0.0737 0.8080 -0.3911 38916TIP3 OH273321 2.701 6.886 2.464 0.6367 0.3372 0.0823 38916TIP3 H173322 2.632 6.932 2.512 -1.2061 -2.6058 0.5186 38916TIP3 H273323 2.744 6.831 2.529 0.9818 -0.5189 -0.8394 38917TIP3 OH273324 3.642 10.571 0.580 0.0107 -0.7295 -0.2247 38917TIP3 H173325 3.648 10.538 0.669 0.6395 -0.0069 0.0188 38917TIP3 H273326 3.600 10.657 0.589 0.7013 -0.3452 -0.5268 38918TIP3 OH273327 5.992 8.459 2.570 -0.1924 0.0918 -0.1605 38918TIP3 H173328 5.940 8.518 2.625 -0.3851 -0.1873 -0.0414 38918TIP3 H273329 5.992 8.500 2.484 0.5307 0.7945 0.1605 38919TIP3 OH273330 9.885 5.883 9.389 0.5162 0.4640 0.3332 38919TIP3 H173331 9.907 5.844 9.304 -1.5384 2.8858 -1.4484 38919TIP3 H273332 9.842 5.812 9.437 -0.7823 -0.2415 -1.7543 38920TIP3 OH273333 0.495 11.708 9.432 0.4373 0.4832 0.6716 38920TIP3 H173334 0.498 11.799 9.404 0.2685 0.6902 1.2967 38920TIP3 H273335 0.574 11.697 9.486 0.6072 0.1804 0.3649 38921TIP3 OH273336 3.951 9.875 9.895 -0.0949 0.0746 -0.0175 38921TIP3 H173337 4.028 9.931 9.883 0.3034 -0.0259 1.8926 38921TIP3 H273338 3.888 9.908 9.830 1.4743 0.2600 -1.5065 38922TIP3 OH273339 4.860 3.993 0.244 -0.2532 0.8294 0.0103 38922TIP3 H173340 4.892 3.911 0.281 -1.6349 0.7227 1.0388 38922TIP3 H273341 4.927 4.018 0.180 0.9971 -0.2429 0.8493 38923TIP3 OH273342 6.301 3.275 2.535 0.7019 0.3295 0.1473 38923TIP3 H173343 6.331 3.365 2.521 -1.6069 1.2050 0.4207 38923TIP3 H273344 6.230 3.263 2.472 1.4188 -1.5846 -0.3678 38924TIP3 OH273345 5.944 0.707 0.744 -0.0185 0.3941 0.2859 38924TIP3 H173346 5.942 0.692 0.838 0.1008 -1.0121 0.0840 38924TIP3 H273347 6.037 0.702 0.720 -0.0136 1.0779 0.1332 38925TIP3 OH273348 4.106 2.057 9.521 -0.2079 0.3004 -0.2468 38925TIP3 H173349 4.087 2.059 9.615 -1.5478 -0.6080 -0.4659 38925TIP3 H273350 4.044 2.119 9.483 0.0968 0.4078 -0.5744 38926TIP3 OH273351 1.090 7.514 1.311 0.1069 0.2664 -0.2496 38926TIP3 H173352 1.076 7.481 1.223 -1.1539 -0.1053 0.0642 38926TIP3 H273353 1.027 7.585 1.321 0.2822 0.3519 0.3188 38927TIP3 OH273354 10.809 5.284 9.917 0.0742 -0.3504 -0.3563 38927TIP3 H173355 10.852 5.211 9.872 -0.9440 -0.7120 -0.7537 38927TIP3 H273356 10.866 5.359 9.900 0.9653 -0.9766 -0.2093 38928TIP3 OH273357 4.733 6.994 1.751 -0.2479 0.2783 -0.2933 38928TIP3 H173358 4.714 6.924 1.814 0.7163 -0.3493 -0.6589 38928TIP3 H273359 4.760 7.068 1.805 -0.3217 0.0473 0.0665 38929TIP3 OH273360 4.379 8.230 4.406 -0.0033 0.0036 0.1845 38929TIP3 H173361 4.285 8.217 4.417 -0.3203 0.3601 -1.7030 38929TIP3 H273362 4.416 8.142 4.406 -0.5045 -0.2129 -0.2293 38930TIP3 OH273363 8.099 10.545 0.957 -0.0724 -0.4293 -0.3778 38930TIP3 H173364 8.135 10.457 0.963 1.0528 0.1341 2.0807 38930TIP3 H273365 8.163 10.594 0.904 -0.0048 -0.7315 -0.5773 38931TIP3 OH273366 2.166 0.646 11.644 -0.6361 0.2957 0.2500 38931TIP3 H173367 2.249 0.615 11.607 -2.9311 -3.4814 -2.3614 38931TIP3 H273368 2.171 0.621 11.737 1.1414 0.3123 0.1945 38932TIP3 OH273369 8.163 11.754 10.591 0.8258 -0.1618 -0.6124 38932TIP3 H173370 8.104 11.829 10.594 0.1400 -0.7235 0.4575 38932TIP3 H273371 8.117 11.688 10.540 0.4821 -0.6293 0.2914 38933TIP3 OH273372 2.664 1.757 0.049 0.2742 -0.0708 0.0222 38933TIP3 H173373 2.645 1.839 0.003 -0.3706 -0.8477 -1.1404 38933TIP3 H273374 2.578 1.721 0.070 0.5258 -1.0906 -0.6595 38934TIP3 OH273375 7.301 5.291 2.864 -0.6755 0.2288 0.0129 38934TIP3 H173376 7.247 5.270 2.788 -1.3016 0.2736 0.4452 38934TIP3 H273377 7.370 5.347 2.829 -0.9377 0.2211 -0.5290 38935TIP3 OH273378 10.381 1.898 7.872 -0.3547 0.8857 0.3608 38935TIP3 H173379 10.391 1.813 7.916 1.4450 -0.1855 -1.8912 38935TIP3 H273380 10.291 1.898 7.841 -0.6229 0.1650 1.0882 38936TIP3 OH273381 7.139 10.539 8.549 -0.0875 0.2557 -0.7803 38936TIP3 H173382 7.046 10.557 8.536 -0.1538 0.2800 -0.2881 38936TIP3 H273383 7.141 10.465 8.609 0.2043 -0.3522 -1.5337 38937TIP3 OH273384 10.000 5.728 8.817 -0.0652 -0.7620 -0.0714 38937TIP3 H173385 9.985 5.778 8.737 -0.6014 -0.0590 0.4593 38937TIP3 H273386 9.962 5.642 8.799 -0.2944 -0.5672 -0.5193 38938TIP3 OH273387 2.243 11.604 9.788 -0.5846 0.6922 -0.0775 38938TIP3 H173388 2.157 11.635 9.760 -1.2083 -1.2453 -0.4483 38938TIP3 H273389 2.226 11.519 9.828 1.0255 0.8288 0.9749 38939TIP3 OH273390 11.151 10.699 4.986 0.5129 -0.4724 -0.4511 38939TIP3 H173391 11.171 10.626 4.927 0.8632 0.7463 -1.9221 38939TIP3 H273392 11.055 10.704 4.985 0.5321 0.1575 -1.7808 38940TIP3 OH273393 0.074 8.286 12.956 -0.0925 -0.2747 -0.1897 38940TIP3 H173394 0.115 8.200 12.950 3.1393 1.0826 0.0900 38940TIP3 H273395 0.078 8.321 12.867 2.1108 0.9178 0.2948 38941TIP3 OH273396 2.422 10.407 10.119 0.3262 0.2681 -0.3539 38941TIP3 H173397 2.516 10.417 10.136 0.3808 0.1607 -0.5858 38941TIP3 H273398 2.418 10.351 10.042 0.0487 -0.7089 0.3402 38942TIP3 OH273399 10.155 2.977 0.066 0.1985 0.2726 0.4941 38942TIP3 H173400 10.217 3.003 0.134 -0.2521 1.6656 0.4079 38942TIP3 H273401 10.210 2.947 -0.007 0.7442 0.7849 0.6952 38943TIP3 OH273402 1.197 0.950 4.375 -0.2086 0.2904 0.0923 38943TIP3 H173403 1.189 1.042 4.350 -2.5572 -0.2145 -1.3546 38943TIP3 H273404 1.112 0.911 4.352 0.7549 -2.2882 0.4859 38944TIP3 OH273405 8.395 5.540 8.607 -0.4870 -0.3209 -0.1414 38944TIP3 H173406 8.438 5.591 8.537 0.8743 -1.9612 -0.5636 38944TIP3 H273407 8.309 5.520 8.572 -0.0305 -0.6233 -1.1385 38945TIP3 OH273408 8.841 1.270 4.814 1.1401 -0.4726 0.0743 38945TIP3 H173409 8.757 1.227 4.795 0.3749 1.9516 -2.7341 38945TIP3 H273410 8.906 1.200 4.802 -0.2212 -1.5725 -1.4260 38946TIP3 OH273411 0.243 11.076 1.954 -0.0572 -0.5280 -0.3384 38946TIP3 H173412 0.209 11.003 2.006 -0.0911 -0.6457 -0.5241 38946TIP3 H273413 0.165 11.120 1.920 -0.0602 0.0949 0.4494 38947TIP3 OH273414 7.379 9.007 12.975 -0.0351 0.3787 -0.2569 38947TIP3 H173415 7.357 8.914 12.987 -0.6117 0.3664 -1.3396 38947TIP3 H273416 7.473 9.011 12.990 -0.3019 -0.0207 1.8709 38948TIP3 OH273417 8.362 0.872 12.643 0.6201 -0.1302 0.2066 38948TIP3 H173418 8.436 0.818 12.670 1.4907 0.1760 -1.4287 38948TIP3 H273419 8.400 0.960 12.632 -0.5906 0.6790 1.9812 38949TIP3 OH273420 11.836 7.977 12.851 0.0743 0.1098 -0.1214 38949TIP3 H173421 11.930 7.981 12.868 0.0534 -1.0214 0.3512 38949TIP3 H273422 11.807 8.068 12.855 0.6343 0.2582 2.8123 38950TIP3 OH273423 1.464 7.896 0.991 -0.1235 -0.5693 -0.3050 38950TIP3 H173424 1.539 7.864 0.941 -0.2525 -0.8044 -0.3503 38950TIP3 H273425 1.423 7.962 0.935 -0.3952 -0.9861 -0.6056 38951TIP3 OH273426 11.712 10.181 0.144 -0.5179 -0.2667 0.1310 38951TIP3 H173427 11.688 10.154 0.233 -0.6018 -0.5056 0.0377 38951TIP3 H273428 11.803 10.209 0.150 -0.1718 -1.3384 0.0728 38952TIP3 OH273429 11.057 11.756 0.538 0.1183 0.8089 0.1238 38952TIP3 H173430 11.026 11.846 0.549 -1.1871 0.2958 0.8180 38952TIP3 H273431 11.012 11.706 0.606 1.3143 -0.2688 0.1643 38953TIP3 OH273432 8.758 4.760 2.543 0.7453 0.2906 -0.4606 38953TIP3 H173433 8.700 4.763 2.619 2.0708 0.9861 0.5619 38953TIP3 H273434 8.770 4.666 2.527 -2.4302 0.0336 -2.1784 38954TIP3 OH273435 5.402 5.692 9.470 -0.5107 0.2738 -0.7074 38954TIP3 H173436 5.350 5.677 9.549 -1.3879 2.4193 -0.8211 38954TIP3 H273437 5.491 5.703 9.502 -0.6426 -0.1442 -0.1733 38955TIP3 OH273438 10.213 7.186 11.499 0.3756 0.0173 -0.4672 38955TIP3 H173439 10.216 7.219 11.409 1.1815 -1.4839 -1.0386 38955TIP3 H273440 10.149 7.116 11.497 0.5729 -0.1859 0.0683 38956TIP3 OH273441 2.671 9.322 12.269 0.0356 0.6620 0.2195 38956TIP3 H173442 2.671 9.290 12.359 -1.2095 -0.4553 -0.1544 38956TIP3 H273443 2.599 9.277 12.226 -1.6887 3.7400 -0.4448 38957TIP3 OH273444 5.099 3.655 2.837 0.0107 -0.2695 -0.1636 38957TIP3 H173445 5.065 3.715 2.904 -1.0055 -2.4409 1.4132 38957TIP3 H273446 5.034 3.585 2.834 2.4119 -2.6412 0.0756 38958TIP3 OH273447 2.977 9.653 0.597 -0.6177 -0.3694 0.4643 38958TIP3 H173448 2.919 9.661 0.673 -1.1599 -0.4008 0.0542 38958TIP3 H273449 3.030 9.576 0.616 1.1369 1.1105 2.0739 38959TIP3 OH273450 3.333 2.545 11.761 -0.0346 -0.0971 -0.6061 38959TIP3 H173451 3.260 2.488 11.737 1.6511 -2.2225 -0.9085 38959TIP3 H273452 3.409 2.507 11.718 1.2486 2.2787 -0.6289 38960TIP3 OH273453 4.715 0.534 10.635 0.0770 -0.7393 0.0921 38960TIP3 H173454 4.777 0.508 10.704 -0.1809 -0.5824 0.3865 38960TIP3 H273455 4.746 0.489 10.557 -0.6721 -2.4248 0.6993 38961TIP3 OH273456 7.726 2.540 2.626 0.3043 -0.7701 1.3290 38961TIP3 H173457 7.761 2.468 2.574 -1.1121 -0.4338 -0.2013 38961TIP3 H273458 7.643 2.561 2.583 -0.3666 0.3143 3.0724 38962TIP3 OH273459 7.089 7.313 4.763 0.3816 -0.2511 0.3490 38962TIP3 H173460 7.080 7.397 4.808 -2.0853 -0.1598 -0.1636 38962TIP3 H273461 6.999 7.278 4.759 1.0526 -1.9817 -1.1965 38963TIP3 OH273462 1.316 0.477 10.158 0.1852 -0.4536 0.0718 38963TIP3 H173463 1.236 0.450 10.113 0.2707 -0.5639 -0.0144 38963TIP3 H273464 1.285 0.514 10.240 0.1084 -1.6303 0.5993 38964TIP3 OH273465 9.796 5.484 3.779 -0.3734 0.0343 0.0004 38964TIP3 H173466 9.717 5.499 3.832 -0.6033 1.1384 -0.6282 38964TIP3 H273467 9.769 5.421 3.713 -0.9630 0.9923 -0.6893 38965TIP3 OH273468 10.587 5.675 11.535 0.1350 -0.1204 0.1925 38965TIP3 H173469 10.567 5.677 11.629 0.8465 1.6530 0.3390 38965TIP3 H273470 10.502 5.658 11.493 -0.9458 2.6675 1.0153 38966TIP3 OH273471 9.516 11.491 1.315 -0.1401 -0.4046 -0.7081 38966TIP3 H173472 9.451 11.482 1.246 -0.7317 -2.2490 0.0197 38966TIP3 H273473 9.541 11.402 1.336 0.6075 0.1412 0.9074 38967TIP3 OH273474 6.065 3.365 1.848 0.1868 -0.8420 0.6482 38967TIP3 H173475 6.109 3.407 1.922 -1.3296 1.1524 0.5064 38967TIP3 H273476 5.973 3.386 1.859 -0.6902 -4.0348 0.3828 38968TIP3 OH273477 4.852 8.224 8.602 -0.4738 -0.0596 0.1729 38968TIP3 H173478 4.788 8.269 8.657 2.2842 1.9160 2.0009 38968TIP3 H273479 4.805 8.209 8.519 -3.1715 1.5284 1.2591 38969TIP3 OH273480 11.363 8.588 2.312 0.5259 -0.0016 -0.0193 38969TIP3 H173481 11.444 8.547 2.341 1.7824 0.9565 -1.9801 38969TIP3 H273482 11.384 8.681 2.303 -0.7929 0.2776 -0.5262 38970TIP3 OH273483 0.995 7.774 11.818 0.8681 0.1991 0.0905 38970TIP3 H173484 0.951 7.851 11.782 -0.2876 0.2482 1.5578 38970TIP3 H273485 1.037 7.806 11.898 0.8555 -0.5758 0.4080 38971TIP3 OH273486 1.323 9.576 9.183 -0.2259 0.8975 -0.5931 38971TIP3 H173487 1.401 9.553 9.234 0.1361 -0.5040 -1.7207 38971TIP3 H273488 1.255 9.516 9.213 -1.0605 2.3988 0.6965 38972TIP3 OH273489 6.705 7.155 1.318 0.2700 -0.4092 -0.3046 38972TIP3 H173490 6.767 7.228 1.322 -0.2252 -0.0251 1.0992 38972TIP3 H273491 6.755 7.082 1.283 1.1133 0.2722 -0.5510 38973TIP3 OH273492 1.719 9.771 11.015 -0.4161 -0.1407 -0.3757 38973TIP3 H173493 1.712 9.685 10.973 -1.8553 -0.5880 0.7125 38973TIP3 H273494 1.798 9.810 10.977 1.7780 -2.9530 0.8829 38974TIP3 OH273495 1.180 4.991 3.166 0.0508 0.0331 0.4953 38974TIP3 H173496 1.273 5.000 3.146 0.1189 1.2287 1.2430 38974TIP3 H273497 1.177 4.948 3.251 0.0591 2.4318 1.8024 38975TIP3 OH273498 9.697 3.566 10.507 0.5001 -0.0917 -0.0222 38975TIP3 H173499 9.719 3.614 10.428 -0.8520 -0.3683 -0.5933 38975TIP3 H273500 9.640 3.625 10.556 -0.7786 -0.8866 -0.5052 38976TIP3 OH273501 4.466 0.593 8.745 -0.1611 0.4860 -0.3438 38976TIP3 H173502 4.511 0.677 8.751 -0.2126 0.5013 -0.1596 38976TIP3 H273503 4.494 0.556 8.661 0.6654 0.2153 0.0471 38977TIP3 OH273504 6.303 10.666 1.981 -0.1972 -0.2207 0.2057 38977TIP3 H173505 6.393 10.650 2.009 -0.4451 0.3758 1.3835 38977TIP3 H273506 6.286 10.757 2.006 -0.8306 -0.0318 -0.8518 38978TIP3 OH273507 8.986 5.084 0.330 -0.4704 0.3780 0.5277 38978TIP3 H173508 9.023 5.165 0.364 -1.5178 0.9634 0.3039 38978TIP3 H273509 9.062 5.029 0.310 0.3006 1.7881 -0.5353 38979TIP3 OH273510 2.717 6.552 1.064 0.3734 -0.3670 -0.1043 38979TIP3 H173511 2.761 6.568 1.147 1.3900 -0.7570 -0.5496 38979TIP3 H273512 2.704 6.457 1.061 -0.2223 -0.2880 -0.1163 38980TIP3 OH273513 5.229 6.049 8.873 0.0250 -0.1686 0.7032 38980TIP3 H173514 5.313 6.094 8.878 0.2943 -0.3604 -1.3372 38980TIP3 H273515 5.245 5.975 8.815 -1.3305 -0.7593 1.0474 38981TIP3 OH273516 10.303 3.724 1.959 0.0614 -0.4484 0.1538 38981TIP3 H173517 10.306 3.668 2.036 -0.1148 -1.7397 -0.7503 38981TIP3 H273518 10.226 3.694 1.911 1.4558 -1.2787 -1.6811 38982TIP3 OH273519 4.732 0.120 2.449 0.0685 -0.4861 0.2212 38982TIP3 H173520 4.790 0.044 2.451 -0.4743 -0.9156 0.2486 38982TIP3 H273521 4.691 0.121 2.536 -0.1838 -0.3753 0.1037 38983TIP3 OH273522 2.405 4.590 11.448 0.2416 -0.1491 -0.2898 38983TIP3 H173523 2.435 4.658 11.508 0.3262 -0.2156 -0.2568 38983TIP3 H273524 2.485 4.548 11.416 0.1832 -0.3791 -0.1409 38984TIP3 OH273525 1.986 1.130 9.927 -0.4512 -0.6581 -0.1983 38984TIP3 H173526 2.075 1.128 9.891 0.2159 -1.2888 1.3579 38984TIP3 H273527 1.999 1.126 10.022 -2.1569 -1.0933 0.0518 38985TIP3 OH273528 7.885 10.459 2.469 0.2629 0.5483 0.1324 38985TIP3 H173529 7.977 10.484 2.460 0.1213 1.5388 1.1841 38985TIP3 H273530 7.880 10.419 2.555 0.2581 -2.2893 -1.0765 38986TIP3 OH273531 2.003 1.505 1.270 -1.0131 -0.0025 -0.1226 38986TIP3 H173532 2.093 1.482 1.247 -0.4869 1.5941 0.2712 38986TIP3 H273533 1.956 1.505 1.186 -0.4157 0.1926 -0.4599 38987TIP3 OH273534 4.249 4.072 11.550 -0.5533 0.2379 0.2096 38987TIP3 H173535 4.218 4.137 11.612 0.2246 -0.7964 1.7490 38987TIP3 H273536 4.336 4.049 11.581 -0.4337 -0.8490 -0.8528 38988TIP3 OH273537 1.059 4.889 11.809 -0.2065 -0.3175 -0.3547 38988TIP3 H173538 1.080 4.979 11.832 0.7340 -0.2284 -1.4759 38988TIP3 H273539 0.966 4.879 11.832 0.0685 0.4424 1.2022 38989TIP3 OH273540 9.418 3.173 7.986 -0.0006 0.2476 0.0265 38989TIP3 H173541 9.349 3.138 8.042 1.1851 -2.1747 0.0938 38989TIP3 H273542 9.488 3.197 8.047 -0.1435 1.1978 -0.1649 38990TIP3 OH273543 10.177 2.291 2.706 -0.0564 0.4130 -0.2141 38990TIP3 H173544 10.099 2.237 2.694 -0.2498 0.8683 -1.0218 38990TIP3 H273545 10.238 2.260 2.639 0.3832 0.2151 0.2652 38991TIP3 OH273546 5.037 0.163 10.522 -0.6481 0.0423 0.3982 38991TIP3 H173547 5.091 0.233 10.486 -1.1174 -0.2764 -0.9546 38991TIP3 H273548 4.970 0.147 10.456 -1.1486 -1.0068 1.1279 38992TIP3 OH273549 0.828 8.181 2.301 0.1798 0.1507 -0.1790 38992TIP3 H173550 0.906 8.130 2.283 -0.2568 -0.2910 -0.8482 38992TIP3 H273551 0.858 8.250 2.360 1.0952 0.0752 -0.5413 38993TIP3 OH273552 11.660 7.372 4.663 -0.4926 -0.2047 0.1267 38993TIP3 H173553 11.604 7.450 4.671 -1.2077 -0.8189 1.6286 38993TIP3 H273554 11.638 7.320 4.740 1.1160 -1.1679 -0.0366 38994TIP3 OH273555 4.116 9.400 10.266 -0.3717 0.0052 -0.0406 38994TIP3 H173556 4.031 9.433 10.239 0.5566 0.9005 -2.0596 38994TIP3 H273557 4.171 9.407 10.188 1.1651 -1.9678 0.7678 38995TIP3 OH273558 8.211 8.368 0.946 -0.3357 0.2685 0.0270 38995TIP3 H173559 8.284 8.309 0.966 -1.2937 -0.3062 2.0322 38995TIP3 H273560 8.254 8.452 0.927 0.8532 0.2757 2.3941 38996TIP3 OH273561 10.007 9.100 9.259 -0.4860 -0.3574 -0.0241 38996TIP3 H173562 9.922 9.137 9.234 -0.9975 -1.6213 -0.2278 38996TIP3 H273563 10.057 9.098 9.177 0.2931 1.7009 0.3477 38997TIP3 OH273564 2.566 10.123 2.936 -0.1325 0.2848 0.7484 38997TIP3 H173565 2.639 10.065 2.917 -0.6808 0.0797 -0.8900 38997TIP3 H273566 2.606 10.210 2.945 0.2416 0.3977 -1.3942 38998TIP3 OH273567 11.827 10.529 2.943 -0.2713 0.1612 0.3620 38998TIP3 H173568 11.889 10.533 3.016 0.9307 2.4027 -0.6758 38998TIP3 H273569 11.882 10.536 2.865 -1.3087 -4.1392 -1.0188 38999TIP3 OH273570 9.449 5.804 3.681 0.0673 -0.1759 0.0062 38999TIP3 H173571 9.441 5.880 3.623 2.0688 0.6903 0.7506 38999TIP3 H273572 9.417 5.836 3.766 -1.3172 -0.9355 -0.2014 39000TIP3 OH273573 9.223 2.635 8.639 -0.1273 0.5155 -0.8979 39000TIP3 H173574 9.155 2.698 8.664 1.1125 0.8851 2.0020 39000TIP3 H273575 9.254 2.599 8.722 1.6496 -1.3403 -2.2548 39001TIP3 OH273576 2.580 9.887 12.774 -0.4097 -0.2176 0.1013 39001TIP3 H173577 2.570 9.798 12.739 1.0006 -0.5902 0.5957 39001TIP3 H273578 2.675 9.900 12.782 -0.4149 2.2036 -2.1872 39002TIP3 OH273579 4.557 9.133 1.723 -0.3209 -0.5680 -0.4304 39002TIP3 H173580 4.640 9.095 1.694 -0.6233 -1.3981 -0.2208 39002TIP3 H273581 4.535 9.086 1.803 -0.0436 0.9702 0.5832 39003TIP3 OH273582 3.283 4.288 0.233 -0.1493 -0.1203 0.3057 39003TIP3 H173583 3.342 4.321 0.165 0.3326 -0.9369 0.3198 39003TIP3 H273584 3.281 4.358 0.298 -0.3860 0.5502 -0.4063 39004TIP3 OH273585 1.025 2.962 4.331 0.0209 0.3254 -0.2151 39004TIP3 H173586 1.033 3.056 4.345 1.2367 0.2929 -0.6137 39004TIP3 H273587 1.055 2.948 4.241 0.5914 -0.5312 0.0918 39005TIP3 OH273588 9.883 2.618 3.922 0.6568 -0.1548 -0.4466 39005TIP3 H173589 9.852 2.527 3.921 -0.2256 0.1469 -1.2776 39005TIP3 H273590 9.911 2.632 4.013 0.5526 -1.1673 -0.2433 39006TIP3 OH273591 1.166 2.640 3.677 -0.2533 0.3603 0.5694 39006TIP3 H173592 1.213 2.646 3.760 -1.4645 -0.2160 1.3346 39006TIP3 H273593 1.166 2.729 3.642 0.1911 0.6235 1.2395 39007TIP3 OH273594 9.916 10.395 1.433 0.0875 -0.5156 0.8510 39007TIP3 H173595 10.006 10.373 1.407 -0.0381 -0.3957 0.3039 39007TIP3 H273596 9.861 10.350 1.370 -0.2256 -0.1836 0.8874 39008TIP3 OH273597 10.808 3.020 3.676 -0.1664 -0.0146 0.2007 39008TIP3 H173598 10.757 3.101 3.683 0.6715 0.5035 0.5629 39008TIP3 H273599 10.799 2.979 3.762 -0.2854 -0.1134 0.1405 39009TIP3 OH273600 2.659 6.354 10.121 0.1451 -0.2257 0.2025 39009TIP3 H173601 2.633 6.433 10.168 0.3907 -1.2512 2.1760 39009TIP3 H273602 2.579 6.303 10.113 0.0213 0.1028 -0.9237 39010TIP3 OH273603 1.406 6.460 10.754 0.2272 0.1415 -0.1172 39010TIP3 H173604 1.357 6.422 10.681 0.3891 -2.1982 0.9269 39010TIP3 H273605 1.482 6.403 10.764 1.0953 1.4041 0.8531 39011TIP3 OH273606 6.393 2.012 11.984 0.4196 0.2726 0.3074 39011TIP3 H173607 6.308 2.017 11.941 0.3835 0.3942 0.3919 39011TIP3 H273608 6.380 1.949 12.056 0.5289 -0.0699 0.0308 39012TIP3 OH273609 6.249 5.498 2.904 0.6767 -0.2943 0.4445 39012TIP3 H173610 6.260 5.519 2.811 0.4573 -2.4254 -0.1155 39012TIP3 H273611 6.299 5.417 2.917 -1.3859 -1.4760 1.5453 39013TIP3 OH273612 7.154 8.122 1.012 0.0846 0.4676 -0.4632 39013TIP3 H173613 7.135 8.164 0.928 0.2660 0.7560 -0.3644 39013TIP3 H273614 7.069 8.090 1.043 -0.0343 0.6411 -0.6067 39014TIP3 OH273615 1.262 5.063 9.039 0.1754 -0.4854 -0.3543 39014TIP3 H173616 1.247 5.140 9.095 0.9239 0.2326 -1.1148 39014TIP3 H273617 1.307 5.098 8.963 -0.3136 -1.5530 -1.1486 39015TIP3 OH273618 6.606 11.077 11.221 0.5331 -0.9168 0.0573 39015TIP3 H173619 6.523 11.070 11.268 0.2773 -1.2337 -0.4287 39015TIP3 H273620 6.666 11.116 11.284 -0.5535 1.4987 -0.3095 39016TIP3 OH273621 0.518 10.657 4.920 -0.1139 0.5391 -0.0201 39016TIP3 H173622 0.494 10.745 4.948 0.6469 1.0812 -1.0267 39016TIP3 H273623 0.483 10.649 4.832 -0.6706 -0.3842 0.2684 39017TIP3 OH273624 10.190 4.316 11.404 -0.0772 0.2943 -0.0551 39017TIP3 H173625 10.202 4.402 11.363 0.7086 0.3435 0.2713 39017TIP3 H273626 10.274 4.272 11.394 -0.5302 -0.5155 -0.3811 39018TIP3 OH273627 0.556 0.601 12.738 0.0033 0.4918 -0.6273 39018TIP3 H173628 0.610 0.636 12.809 -1.1230 -0.8997 1.0123 39018TIP3 H273629 0.591 0.513 12.723 -0.7076 0.2279 -0.7561 39019TIP3 OH273630 8.346 7.083 12.691 -0.1789 -0.5680 -0.7065 39019TIP3 H173631 8.342 7.165 12.741 0.7216 -0.5136 -0.7033 39019TIP3 H273632 8.408 7.102 12.621 0.0115 -1.2427 -0.7205 39020TIP3 OH273633 9.906 2.585 11.723 0.1591 0.6101 -0.2270 39020TIP3 H173634 9.952 2.521 11.778 3.2320 -1.4666 -4.5725 39020TIP3 H273635 9.821 2.544 11.706 -0.1291 0.4476 1.4462 39021TIP3 OH273636 5.743 8.313 12.980 -0.2619 -0.9404 0.1464 39021TIP3 H173637 5.720 8.404 12.959 0.1837 -1.3676 -2.6378 39021TIP3 H273638 5.666 8.279 13.026 -0.5135 0.7561 1.0735 39022TIP3 OH273639 2.097 10.537 2.006 -0.8425 0.8040 -0.4317 39022TIP3 H173640 2.033 10.593 2.050 0.7845 1.4543 1.2370 39022TIP3 H273641 2.081 10.450 2.041 -0.3809 1.0961 0.5489 39023TIP3 OH273642 9.212 4.897 2.179 0.1162 -0.6554 -0.3977 39023TIP3 H173643 9.302 4.898 2.148 -0.3757 -0.2579 -1.8857 39023TIP3 H273644 9.219 4.885 2.274 1.7107 -0.8837 -0.5245 39024TIP3 OH273645 5.352 0.173 12.412 -0.1491 0.1293 0.2864 39024TIP3 H173646 5.394 0.238 12.355 -0.9127 0.7155 0.3599 39024TIP3 H273647 5.280 0.138 12.358 -0.9841 0.8116 0.9244 39025TIP3 OH273648 10.766 11.656 0.214 -0.2136 -0.9517 0.1174 39025TIP3 H173649 10.831 11.586 0.218 0.4548 -0.3702 -0.2394 39025TIP3 H273650 10.697 11.629 0.274 1.1531 -0.7742 1.8344 39026TIP3 OH273651 3.977 10.316 11.684 0.4641 -0.2902 0.1677 39026TIP3 H173652 3.987 10.383 11.751 2.0972 -0.3891 0.0462 39026TIP3 H273653 3.987 10.363 11.601 -1.3076 -0.2123 -0.0575 39027TIP3 OH273654 8.029 1.290 0.890 -0.7628 0.7548 -0.1522 39027TIP3 H173655 8.030 1.215 0.950 -0.0109 0.5698 -0.3786 39027TIP3 H273656 7.990 1.255 0.809 -2.1878 1.1190 0.3489 39028TIP3 OH273657 1.676 7.711 12.467 0.1939 0.2368 -0.0862 39028TIP3 H173658 1.733 7.750 12.402 -0.5333 0.3962 -0.6462 39028TIP3 H273659 1.711 7.623 12.481 0.5606 0.3271 -0.4305 39029TIP3 OH273660 11.370 9.215 11.910 -0.3628 0.3408 0.1418 39029TIP3 H173661 11.280 9.198 11.938 -1.0239 1.0979 -1.4204 39029TIP3 H273662 11.380 9.310 11.918 -0.0014 0.3616 -0.5188 39030TIP3 OH273663 6.100 10.992 12.663 -0.1025 -0.3326 0.1157 39030TIP3 H173664 6.088 11.033 12.577 1.4588 -0.6694 -0.3078 39030TIP3 H273665 6.088 11.063 12.726 -0.2011 0.1574 -0.4499 39031TIP3 OH273666 3.046 1.670 3.120 0.0276 0.3704 -0.8598 39031TIP3 H173667 3.047 1.606 3.192 -1.3684 -0.0908 -1.2187 39031TIP3 H273668 2.953 1.692 3.110 0.1456 0.1138 -2.7941 39032TIP3 OH273669 3.522 9.618 9.116 0.7296 0.3074 0.0554 39032TIP3 H173670 3.499 9.581 9.202 1.5885 -0.5895 -0.0934 39032TIP3 H273671 3.465 9.694 9.108 0.3671 0.1938 1.2661 39033TIP3 OH273672 10.686 5.537 10.000 0.0874 0.5417 -0.3657 39033TIP3 H173673 10.782 5.544 9.998 0.0915 0.3757 -0.9166 39033TIP3 H273674 10.669 5.446 9.978 -0.1920 0.5294 -0.0898 39034TIP3 OH273675 2.546 0.754 12.086 -0.1266 0.5430 -0.1711 39034TIP3 H173676 2.581 0.675 12.127 -1.5528 -0.1578 -0.2379 39034TIP3 H273677 2.500 0.799 12.156 -0.8067 0.3974 -0.5107 39035TIP3 OH273678 11.554 11.172 8.658 -0.4179 0.0958 -0.4322 39035TIP3 H173679 11.494 11.116 8.609 0.5621 0.4207 -2.0408 39035TIP3 H273680 11.497 11.238 8.699 -1.6138 -2.0329 1.6039 39036TIP3 OH273681 2.546 1.269 9.099 0.6013 -0.0328 -0.6726 39036TIP3 H173682 2.499 1.265 9.182 -0.4412 0.2288 -1.2385 39036TIP3 H273683 2.550 1.178 9.070 0.6424 -0.0821 -0.5119 39037TIP3 OH273684 8.524 10.587 0.830 -0.5765 -0.3325 -0.4740 39037TIP3 H173685 8.488 10.499 0.846 0.2094 -0.2939 1.8948 39037TIP3 H273686 8.589 10.573 0.761 -0.1514 -1.7288 0.1577 39038TIP3 OH273687 6.766 9.653 9.038 -0.2473 -0.1497 0.3780 39038TIP3 H173688 6.721 9.587 8.986 -2.5256 0.8863 0.8994 39038TIP3 H273689 6.719 9.653 9.122 2.4009 -0.7812 1.9597 39039TIP3 OH273690 9.960 8.727 12.896 0.2362 -0.0858 0.1597 39039TIP3 H173691 9.985 8.772 12.977 -1.9715 -0.7545 1.3124 39039TIP3 H273692 9.989 8.637 12.909 1.1384 0.1120 -0.4302 39040TIP3 OH273693 4.649 1.790 10.695 0.5286 0.2955 0.1046 39040TIP3 H173694 4.709 1.859 10.724 2.2547 -0.5286 -1.2889 39040TIP3 H273695 4.588 1.780 10.768 -1.2083 4.6915 -0.4531 39041TIP3 OH273696 9.972 11.270 11.273 0.0994 -0.1037 0.3770 39041TIP3 H173697 10.015 11.354 11.289 1.9432 -1.1148 1.0201 39041TIP3 H273698 10.011 11.239 11.192 -2.4205 0.7391 -1.2704 39042TIP3 OH273699 1.980 2.769 2.684 -0.6525 -0.2064 0.1522 39042TIP3 H173700 2.061 2.721 2.701 -0.5179 0.1829 0.6311 39042TIP3 H273701 2.001 2.827 2.610 -0.4651 -0.0374 0.3380 39043TIP3 OH273702 2.826 11.718 10.241 0.3591 0.3891 0.8010 39043TIP3 H173703 2.919 11.734 10.258 0.2976 0.8389 0.7168 39043TIP3 H273704 2.787 11.704 10.327 0.2784 1.4171 0.9386 39044TIP3 OH273705 5.122 2.265 2.723 0.0907 -0.2881 0.2534 39044TIP3 H173706 5.188 2.248 2.790 -0.5201 0.5847 1.1043 39044TIP3 H273707 5.121 2.361 2.715 -1.4072 -0.2581 0.5999 39045TIP3 OH273708 8.854 5.499 12.459 0.1278 -0.0001 0.5583 39045TIP3 H173709 8.850 5.463 12.548 -0.8737 0.6375 0.7890 39045TIP3 H273710 8.867 5.423 12.403 0.2576 -0.4683 1.2116 39046TIP3 OH273711 9.869 3.188 10.863 0.2416 -0.2438 -0.0357 39046TIP3 H173712 9.907 3.107 10.898 1.0546 -0.2929 -0.9958 39046TIP3 H273713 9.890 3.254 10.929 2.9531 -0.0553 -0.9491 39047TIP3 OH273714 5.233 7.847 9.832 0.2257 0.2545 0.7362 39047TIP3 H173715 5.302 7.908 9.858 0.3436 -0.5209 2.3758 39047TIP3 H273716 5.175 7.843 9.907 -0.2086 -1.0436 0.3590 39048TIP3 OH273717 2.564 8.599 11.919 0.2492 -0.4047 -0.7153 39048TIP3 H173718 2.633 8.585 11.854 0.7336 1.1016 -0.5602 39048TIP3 H273719 2.581 8.534 11.987 0.1022 -1.5942 -1.7816 39049TIP3 OH273720 9.462 9.982 0.303 -0.2898 0.2893 0.2183 39049TIP3 H173721 9.514 9.918 0.255 -0.8009 0.5352 -0.7093 39049TIP3 H273722 9.519 10.059 0.310 -1.0091 1.1694 -2.2761 39050TIP3 OH273723 0.509 4.405 4.044 0.2304 -0.2127 -0.0626 39050TIP3 H173724 0.604 4.404 4.028 0.5754 -2.7535 1.6103 39050TIP3 H273725 0.500 4.368 4.132 -2.4077 -1.1755 -0.6752 39051TIP3 OH273726 3.742 9.182 10.459 -0.9396 0.1417 0.0784 39051TIP3 H173727 3.765 9.205 10.549 0.5214 0.4421 -0.3416 39051TIP3 H273728 3.704 9.095 10.465 -3.7128 1.3297 1.3367 39052TIP3 OH273729 11.614 10.823 3.385 -0.3080 0.0260 0.5189 39052TIP3 H173730 11.639 10.850 3.297 -0.9659 1.2079 0.6721 39052TIP3 H273731 11.535 10.770 3.373 1.1992 -2.2821 0.1842 39053TIP3 OH273732 4.326 6.687 5.018 0.1309 -0.2173 0.2062 39053TIP3 H173733 4.303 6.728 5.102 1.2879 1.6883 -0.3350 39053TIP3 H273734 4.328 6.759 4.956 -3.0833 -1.8767 -2.1105 39054TIP3 OH273735 0.891 11.267 9.186 0.3292 0.8270 -0.2556 39054TIP3 H173736 0.821 11.325 9.217 1.2250 0.9159 1.7472 39054TIP3 H273737 0.940 11.321 9.124 -0.3185 1.3770 -0.3000 39055TIP3 OH273738 5.344 7.350 3.948 -0.1408 0.5429 0.2098 39055TIP3 H173739 5.410 7.361 3.880 -0.2624 -1.1213 -0.2088 39055TIP3 H273740 5.395 7.345 4.029 0.0188 2.2250 0.2669 39056TIP3 OH273741 7.289 0.178 4.627 0.0659 0.0298 -0.0820 39056TIP3 H173742 7.314 0.098 4.673 0.4839 0.7409 0.9559 39056TIP3 H273743 7.208 0.206 4.670 -0.0193 0.2308 -0.3692 39057TIP3 OH273744 3.318 2.835 12.873 -0.6741 0.1444 -0.7227 39057TIP3 H173745 3.410 2.811 12.884 -0.4513 1.2324 -0.0096 39057TIP3 H273746 3.281 2.826 12.960 -1.2636 -0.3555 -1.0229 39058TIP3 OH273747 0.805 8.571 2.084 0.3794 0.0021 0.4403 39058TIP3 H173748 0.806 8.609 2.172 0.5823 -0.9737 0.8700 39058TIP3 H273749 0.751 8.493 2.092 -1.5363 1.1119 -0.8476 39059TIP3 OH273750 11.533 6.958 10.876 -0.4616 0.2004 0.0262 39059TIP3 H173751 11.570 6.920 10.796 -0.7032 0.9149 -0.4464 39059TIP3 H273752 11.496 6.884 10.924 0.3669 -0.3384 -0.1522 39060TIP3 OH273753 7.768 9.229 0.436 -0.0239 -0.2630 -0.3075 39060TIP3 H173754 7.826 9.230 0.512 -1.5337 1.8248 0.9285 39060TIP3 H273755 7.697 9.170 0.460 -0.1531 -0.1347 -0.3672 39061TIP3 OH273756 1.819 11.219 0.283 1.2575 -0.1668 0.7156 39061TIP3 H173757 1.827 11.169 0.201 0.7230 0.2296 0.4168 39061TIP3 H273758 1.748 11.176 0.330 1.1204 0.0155 0.6745 39062TIP3 OH273759 0.357 11.339 0.763 0.1233 -0.5344 -0.6224 39062TIP3 H173760 0.347 11.249 0.794 -1.9494 -0.8585 -2.0984 39062TIP3 H273761 0.338 11.393 0.840 -1.3110 -1.3479 -0.3787 39063TIP3 OH273762 9.001 5.955 1.538 -0.3746 0.8493 -0.1011 39063TIP3 H173763 8.911 5.980 1.517 0.1398 0.8348 -2.7844 39063TIP3 H273764 9.021 5.886 1.474 1.9323 1.7327 -0.4031 39064TIP3 OH273765 6.702 1.265 9.101 -0.6997 0.7422 0.1720 39064TIP3 H173766 6.673 1.178 9.130 0.2084 -0.6404 -2.7450 39064TIP3 H273767 6.796 1.254 9.086 -0.7661 1.9467 -1.2283 39065TIP3 OH273768 5.017 0.552 11.812 0.0710 0.4364 0.5675 39065TIP3 H173769 4.937 0.577 11.858 0.5199 2.6663 0.2651 39065TIP3 H273770 5.077 0.625 11.827 1.6876 -0.7013 -0.0995 39066TIP3 OH273771 10.848 7.898 2.862 0.0220 0.5240 -0.4751 39066TIP3 H173772 10.861 7.803 2.857 -3.8607 -0.2591 1.3270 39066TIP3 H273773 10.797 7.918 2.784 -1.9882 0.4607 0.7721 39067TIP3 OH273774 11.597 1.595 8.322 0.7523 0.6629 0.0802 39067TIP3 H173775 11.679 1.643 8.332 0.0544 1.9749 -0.3190 39067TIP3 H273776 11.619 1.522 8.263 1.8051 0.5255 0.6251 39068TIP3 OH273777 8.736 0.595 1.833 -0.5763 -0.1542 0.4498 39068TIP3 H173778 8.794 0.616 1.760 0.5530 0.2881 1.4479 39068TIP3 H273779 8.787 0.539 1.890 -0.9815 0.5360 1.5307 39069TIP3 OH273780 1.225 1.621 3.805 -0.1291 -0.2051 -0.7620 39069TIP3 H173781 1.292 1.686 3.824 -1.0280 -0.3132 4.1274 39069TIP3 H273782 1.143 1.672 3.800 -0.2315 -0.4903 -2.5041 39070TIP3 OH273783 6.547 4.608 3.115 -0.7938 0.2262 -0.2650 39070TIP3 H173784 6.487 4.650 3.176 0.8439 0.4222 1.2985 39070TIP3 H273785 6.563 4.521 3.151 1.7734 1.0476 0.8352 39071TIP3 OH273786 5.916 8.962 1.133 0.1726 0.2678 -0.1620 39071TIP3 H173787 5.856 8.888 1.139 -0.6907 0.9805 0.2256 39071TIP3 H273788 5.942 8.979 1.224 2.3719 -1.1334 -0.4668 39072TIP3 OH273789 3.325 6.636 11.621 -0.0928 0.0292 -0.0369 39072TIP3 H173790 3.394 6.628 11.687 0.0251 -0.9821 -0.2647 39072TIP3 H273791 3.254 6.681 11.666 1.3846 2.8902 -0.3365 39073TIP3 OH273792 8.486 11.338 9.060 0.4311 1.0059 -0.3079 39073TIP3 H173793 8.442 11.283 8.996 -1.2433 0.0781 1.5001 39073TIP3 H273794 8.568 11.292 9.080 0.7056 1.0261 -1.3536 39074TIP3 OH273795 9.734 7.716 12.194 -0.1916 0.0600 -0.7751 39074TIP3 H173796 9.764 7.639 12.146 0.4946 -0.2053 0.0385 39074TIP3 H273797 9.669 7.682 12.256 0.8860 -0.0902 0.3327 39075TIP3 OH273798 1.027 0.748 4.249 -0.0396 0.1967 0.1340 39075TIP3 H173799 1.007 0.654 4.248 -0.0819 0.1686 1.5898 39075TIP3 H273800 1.080 0.762 4.171 2.6309 -1.6607 1.4771 39076TIP3 OH273801 8.555 5.984 10.143 -0.2972 0.8581 0.6288 39076TIP3 H173802 8.465 5.994 10.111 -0.2017 1.2428 0.4772 39076TIP3 H273803 8.609 6.000 10.066 -0.1179 -0.2414 0.5089 39077TIP3 OH273804 1.915 3.558 9.400 -0.5561 -0.5217 -0.3453 39077TIP3 H173805 1.922 3.482 9.458 -0.5236 0.3125 0.7875 39077TIP3 H273806 1.829 3.548 9.359 -0.6586 -1.0484 -0.0233 39078TIP3 OH273807 2.938 9.147 8.964 0.6923 -0.1519 -0.6034 39078TIP3 H173808 2.925 9.056 8.936 1.8862 -0.2939 -0.7531 39078TIP3 H273809 2.857 9.192 8.938 0.5830 -0.9031 -1.6403 39079TIP3 OH273810 6.806 2.624 7.682 -0.1731 -0.1775 -0.3675 39079TIP3 H173811 6.801 2.611 7.777 -0.6671 -1.8158 -0.5968 39079TIP3 H273812 6.768 2.711 7.668 0.5604 0.3939 0.9832 39080TIP3 OH273813 7.339 11.766 11.814 0.1473 -0.4705 -0.3891 39080TIP3 H173814 7.306 11.837 11.868 0.0310 0.7580 -2.0080 39080TIP3 H273815 7.275 11.757 11.743 0.1732 -2.1755 -0.2346 39081TIP3 OH273816 4.270 0.792 12.747 0.6324 0.2006 -0.4105 39081TIP3 H173817 4.203 0.831 12.803 0.3419 -0.0539 -0.5800 39081TIP3 H273818 4.221 0.756 12.673 0.9317 -0.2544 -0.3849 39082TIP3 OH273819 7.163 4.186 0.736 1.0076 0.2418 0.0334 39082TIP3 H173820 7.237 4.218 0.786 -0.1498 0.3529 1.7691 39082TIP3 H273821 7.091 4.182 0.799 -0.3999 -0.1214 -1.5099 39083TIP3 OH273822 0.613 10.696 9.349 0.2459 -0.2079 -0.1188 39083TIP3 H173823 0.601 10.658 9.436 -0.5106 0.0038 -0.1227 39083TIP3 H273824 0.600 10.622 9.289 -0.2501 -0.1511 -0.0875 39084TIP3 OH273825 4.595 4.599 3.896 -0.6418 -0.0249 -0.1390 39084TIP3 H173826 4.551 4.627 3.976 -0.2726 -0.9572 0.4068 39084TIP3 H273827 4.687 4.619 3.911 -0.7135 0.8632 -0.8105 39085TIP3 OH273828 8.983 11.003 9.375 -0.1942 0.4186 0.0384 39085TIP3 H173829 9.056 10.957 9.416 1.0969 0.5062 -2.0024 39085TIP3 H273830 8.973 11.083 9.426 0.3981 -0.1063 1.0052 39086TIP3 OH273831 5.612 3.136 3.893 -0.8578 0.2030 1.0710 39086TIP3 H173832 5.643 3.124 3.803 0.4484 0.6607 1.4448 39086TIP3 H273833 5.547 3.067 3.904 -0.2042 -0.5973 0.1467 39087TIP3 OH273834 1.584 4.868 9.090 0.1623 -0.0194 0.3113 39087TIP3 H173835 1.669 4.827 9.105 0.1633 0.3703 1.5102 39087TIP3 H273836 1.588 4.950 9.139 -0.1943 0.9792 -1.2558 39088TIP3 OH273837 3.645 4.148 10.932 -0.0104 -0.1816 0.3119 39088TIP3 H173838 3.681 4.089 10.866 0.4786 0.2150 0.2214 39088TIP3 H273839 3.716 4.160 10.995 0.2542 1.1060 -0.1978 39089TIP3 OH273840 9.142 2.993 12.040 -0.2589 1.0912 -0.2404 39089TIP3 H173841 9.168 2.901 12.048 -0.1259 1.1115 -0.4182 39089TIP3 H273842 9.099 3.013 12.123 0.1089 0.9945 -0.0239 39090TIP3 OH273843 10.305 1.455 12.407 0.0370 -0.4729 0.0095 39090TIP3 H173844 10.213 1.480 12.412 -0.4451 -1.5084 -2.3367 39090TIP3 H273845 10.330 1.477 12.317 1.2074 -2.9581 -0.3429 39091TIP3 OH273846 0.236 1.285 12.273 0.1771 -0.6196 0.3717 39091TIP3 H173847 0.177 1.211 12.259 -0.5008 0.3199 -2.2357 39091TIP3 H273848 0.323 1.249 12.258 0.0338 -1.2985 1.0835 39092TIP3 OH273849 9.237 5.054 10.733 -0.5346 0.6455 -0.5431 39092TIP3 H173850 9.266 4.973 10.690 -1.0272 0.6870 -0.9610 39092TIP3 H273851 9.281 5.053 10.818 0.3019 0.4705 -0.9741 39093TIP3 OH273852 10.941 0.910 3.161 -0.4882 -0.4901 -0.2627 39093TIP3 H173853 10.942 0.995 3.204 0.8408 0.9822 -2.9315 39093TIP3 H273854 10.854 0.905 3.121 -0.1812 0.1592 -1.0318 39094TIP3 OH273855 6.074 2.670 0.735 0.2822 0.7048 -0.0923 39094TIP3 H173856 6.096 2.755 0.697 -0.5853 -0.6849 -4.1940 39094TIP3 H273857 6.156 2.639 0.774 1.0960 2.5771 -0.2130 39095TIP3 OH273858 10.698 10.409 8.706 -0.1309 0.1804 0.2783 39095TIP3 H173859 10.778 10.406 8.759 0.0446 -0.3269 -0.0083 39095TIP3 H273860 10.727 10.391 8.617 -0.7987 -1.9557 0.4375 39096TIP3 OH273861 2.908 11.048 2.156 -0.7777 0.5516 0.2597 39096TIP3 H173862 2.943 11.136 2.166 -1.2805 0.7609 0.1935 39096TIP3 H273863 2.983 10.996 2.127 0.6243 0.1055 4.0262 39097TIP3 OH273864 5.499 10.398 2.410 0.5658 0.1570 0.6862 39097TIP3 H173865 5.528 10.320 2.362 -2.4328 0.1607 -1.4489 39097TIP3 H273866 5.438 10.365 2.476 0.4649 0.5736 0.8076 39098TIP3 OH273867 3.304 10.490 12.772 0.1404 -0.0030 -0.2181 39098TIP3 H173868 3.287 10.555 12.704 -1.0680 -1.8074 -1.7595 39098TIP3 H273869 3.217 10.460 12.799 0.6549 -0.8766 0.5548 39099TIP3 OH273870 6.468 2.670 2.269 0.2296 -0.2072 0.3528 39099TIP3 H173871 6.440 2.724 2.195 -0.6776 -0.0174 0.8230 39099TIP3 H273872 6.419 2.588 2.258 -1.1464 0.4024 1.5933 39100TIP3 OH273873 6.992 8.745 4.533 0.7931 -0.9626 -0.3470 39100TIP3 H173874 6.924 8.709 4.591 1.5501 -1.4612 0.2570 39100TIP3 H273875 6.996 8.684 4.459 2.0704 -2.2055 0.6713 39101TIP3 OH273876 9.417 3.849 8.979 0.1824 0.7239 -0.5139 39101TIP3 H173877 9.323 3.833 8.988 0.3817 -0.0221 0.4323 39101TIP3 H273878 9.426 3.944 8.986 -0.5659 0.8698 -1.3493 39102TIP3 OH273879 0.710 1.406 3.085 0.6410 0.1180 -0.5230 39102TIP3 H173880 0.733 1.479 3.142 -1.0769 0.9452 -0.8280 39102TIP3 H273881 0.717 1.328 3.140 0.3472 0.7522 0.4245 39103TIP3 OH273882 0.727 7.341 10.680 -0.4364 0.2918 0.0997 39103TIP3 H173883 0.711 7.313 10.589 1.5129 -1.1078 0.1153 39103TIP3 H273884 0.691 7.270 10.733 0.0903 0.1839 0.3246 39104TIP3 OH273885 7.246 3.671 12.257 0.4001 -0.8220 0.5208 39104TIP3 H173886 7.332 3.672 12.299 -0.1004 -0.6856 1.5837 39104TIP3 H273887 7.225 3.764 12.243 -0.1199 -0.7870 1.4532 39105TIP3 OH273888 0.779 10.251 11.051 -0.0519 0.0955 0.2583 39105TIP3 H173889 0.734 10.331 11.024 0.2634 0.8750 1.8721 39105TIP3 H273890 0.709 10.192 11.078 -0.2256 1.0159 2.0116 39106TIP3 OH273891 5.301 7.611 11.402 -0.4708 -0.2848 -0.5985 39106TIP3 H173892 5.327 7.586 11.313 -0.5948 -1.1913 -0.3959 39106TIP3 H273893 5.205 7.613 11.400 -0.4594 1.5129 -0.9412 39107TIP3 OH273894 4.627 2.911 1.971 0.0759 0.4136 -0.3906 39107TIP3 H173895 4.719 2.927 1.995 0.1873 -0.2441 -0.3415 39107TIP3 H273896 4.602 2.836 2.025 -0.2350 0.0743 -0.9968 39108TIP3 OH273897 0.989 11.770 0.617 0.4534 0.2492 0.1635 39108TIP3 H173898 0.934 11.848 0.624 2.2432 1.4509 2.1663 39108TIP3 H273899 1.045 11.774 0.695 1.1076 -2.6734 -0.0659 39109TIP3 OH273900 4.236 3.707 2.310 -0.3085 -0.0005 0.0670 39109TIP3 H173901 4.323 3.743 2.328 -0.4822 0.6329 -0.3178 39109TIP3 H273902 4.178 3.756 2.368 -0.4536 -0.1893 0.0822 39110TIP3 OH273903 11.584 9.447 1.113 -0.2210 -0.0615 0.2544 39110TIP3 H173904 11.503 9.477 1.072 0.2967 1.5873 0.3719 39110TIP3 H273905 11.558 9.369 1.162 -1.2378 -0.9774 -1.6178 39111TIP3 OH273906 10.918 0.886 1.341 0.0822 0.4613 0.1554 39111TIP3 H173907 10.954 0.803 1.310 -1.9536 -0.2916 -0.3341 39111TIP3 H273908 10.900 0.872 1.434 -0.3671 0.3031 0.0472 39112TIP3 OH273909 0.365 11.032 10.871 -0.7121 -0.0202 0.2776 39112TIP3 H173910 0.284 11.021 10.920 -0.0245 -0.2912 1.3675 39112TIP3 H273911 0.424 11.077 10.931 -0.5091 1.5303 -1.0056 39113TIP3 OH273912 4.016 11.758 12.749 -0.1864 -0.8315 0.2760 39113TIP3 H173913 3.940 11.787 12.698 0.2462 0.7028 0.4499 39113TIP3 H273914 4.076 11.833 12.747 0.2202 -1.0599 2.2815 39114TIP3 OH273915 1.888 6.039 0.838 0.0306 -0.1728 -0.1456 39114TIP3 H173916 1.792 6.038 0.828 -0.2674 -1.7418 2.1420 39114TIP3 H273917 1.917 5.956 0.801 0.5302 0.2229 -0.6726 39115TIP3 OH273918 6.005 3.228 9.171 0.1043 0.3953 -0.1818 39115TIP3 H173919 6.036 3.197 9.086 -1.1485 -1.0134 -0.1676 39115TIP3 H273920 6.074 3.202 9.233 -0.6213 -1.9453 -0.2604 39116TIP3 OH273921 4.790 1.177 12.402 0.2549 0.0704 0.4151 39116TIP3 H173922 4.801 1.198 12.494 -0.8937 -0.3245 0.6520 39116TIP3 H273923 4.698 1.197 12.383 0.5101 0.2781 -0.6723 39117TIP3 OH273924 8.639 4.985 11.174 0.4051 0.2637 -0.4909 39117TIP3 H173925 8.596 4.931 11.108 -0.1350 -0.6294 0.5699 39117TIP3 H273926 8.670 4.924 11.240 2.6941 0.9578 -0.8458 39118TIP3 OH273927 7.022 10.900 3.866 0.2083 -0.0110 -0.5433 39118TIP3 H173928 7.057 10.988 3.859 2.9843 -0.9928 -0.4884 39118TIP3 H273929 7.024 10.866 3.777 -2.1913 0.3676 -0.8059 39119TIP3 OH273930 1.117 9.898 3.945 0.5312 -0.0786 -0.1281 39119TIP3 H173931 1.030 9.937 3.952 0.6435 0.0917 0.4046 39119TIP3 H273932 1.146 9.918 3.856 0.3370 0.5353 -0.0590 39120TIP3 OH273933 4.835 8.909 10.518 -0.0372 -0.3742 -0.1545 39120TIP3 H173934 4.917 8.954 10.499 0.3288 -1.3974 -1.0669 39120TIP3 H273935 4.796 8.892 10.432 -0.5021 -1.1920 0.2047 39121TIP3 OH273936 1.448 6.115 12.124 -0.0760 0.2230 -0.0041 39121TIP3 H173937 1.358 6.083 12.112 0.4472 -0.6619 -2.0218 39121TIP3 H273938 1.438 6.209 12.135 -1.3587 -0.0524 1.7483 39122TIP3 OH273939 4.369 8.805 12.938 -1.2169 0.0177 0.8211 39122TIP3 H173940 4.395 8.873 12.875 -3.4193 0.6522 0.5310 39122TIP3 H273941 4.423 8.729 12.915 -0.2393 0.9934 -0.2396 39123TIP3 OH273942 7.485 11.584 4.000 0.3249 0.3912 -0.0139 39123TIP3 H173943 7.579 11.598 4.009 0.1965 0.4332 1.5236 39123TIP3 H273944 7.470 11.586 3.906 1.6684 1.6653 -0.2438 39124TIP3 OH273945 9.161 1.073 2.031 0.2384 -0.3101 0.1839 39124TIP3 H173946 9.086 1.104 1.980 -0.8235 0.2717 2.0072 39124TIP3 H273947 9.171 0.981 2.005 -0.1940 -0.0149 -1.1100 39125TIP3 OH273948 9.894 11.126 0.815 0.1456 -0.3697 -0.0708 39125TIP3 H173949 9.812 11.088 0.785 1.4610 -2.6697 -1.0059 39125TIP3 H273950 9.888 11.124 0.911 -0.4174 -1.6245 -0.1153 39126TIP3 OH273951 9.492 5.835 4.882 -0.0930 0.1732 -0.6000 39126TIP3 H173952 9.577 5.808 4.918 -1.7034 -0.9513 2.7725 39126TIP3 H273953 9.483 5.783 4.803 1.8810 -0.5338 -0.4262 39127TIP3 OH273954 3.610 1.698 10.795 0.3538 0.1973 0.3211 39127TIP3 H173955 3.559 1.771 10.830 0.9380 2.0050 -2.3398 39127TIP3 H273956 3.700 1.716 10.821 0.5118 0.5368 -0.4138 39128TIP3 OH273957 9.577 3.365 3.024 0.8222 0.2068 -0.0867 39128TIP3 H173958 9.540 3.392 3.108 1.9345 -0.3965 0.6248 39128TIP3 H273959 9.530 3.417 2.959 0.7016 1.5092 0.9933 39129TIP3 OH273960 9.551 11.871 2.387 -0.0280 0.2380 1.0415 39129TIP3 H173961 9.584 11.936 2.324 -0.8262 -0.5650 -0.2405 39129TIP3 H273962 9.627 11.816 2.406 -0.1362 -0.5067 -0.5157 39130TIP3 OH273963 9.358 5.720 8.820 1.0039 0.1773 -0.6705 39130TIP3 H173964 9.370 5.626 8.813 -0.1213 -0.1951 1.3709 39130TIP3 H273965 9.270 5.736 8.787 -0.5339 -0.2219 2.8044 39131TIP3 OH273966 10.117 11.756 10.053 -0.0297 0.1427 0.4196 39131TIP3 H173967 10.082 11.717 10.133 0.2979 2.8916 2.0189 39131TIP3 H273968 10.211 11.762 10.069 0.0313 0.7898 -0.1323 39132TIP3 OH273969 2.822 9.086 4.023 0.6902 0.2892 0.5398 39132TIP3 H173970 2.791 8.997 4.038 1.4156 -0.6280 -2.5667 39132TIP3 H273971 2.909 9.074 3.983 0.9279 2.3963 0.3233 39133TIP3 OH273972 5.131 0.262 0.899 -0.7529 0.0149 0.5882 39133TIP3 H173973 5.085 0.312 0.966 -1.0085 0.3793 0.1448 39133TIP3 H273974 5.095 0.294 0.816 0.1615 0.1794 0.2403 39134TIP3 OH273975 8.801 6.595 0.009 -0.0667 0.1225 0.7697 39134TIP3 H173976 8.761 6.512 -0.014 -2.6311 0.9759 1.8233 39134TIP3 H273977 8.742 6.634 0.073 0.9007 2.8719 0.1418 39135TIP3 OH273978 3.324 0.112 1.252 -0.1274 0.4200 -0.4356 39135TIP3 H173979 3.308 0.061 1.331 1.1250 1.3045 0.4268 39135TIP3 H273980 3.245 0.100 1.199 -0.8445 -0.4620 0.7883 39136TIP3 OH273981 5.292 11.674 3.461 0.4367 -0.7262 -0.4866 39136TIP3 H173982 5.344 11.715 3.531 0.4791 0.0609 -0.9654 39136TIP3 H273983 5.210 11.650 3.503 0.4853 -0.3180 -0.1483 39137TIP3 OH273984 9.988 8.504 10.926 -0.4376 -0.5256 -0.2506 39137TIP3 H173985 9.929 8.564 10.973 -0.8527 -1.7640 0.8628 39137TIP3 H273986 10.067 8.555 10.912 -0.4442 0.0279 1.4884 39138TIP3 OH273987 9.114 6.845 2.530 0.1976 -0.4756 -0.5915 39138TIP3 H173988 9.176 6.814 2.463 1.2007 -3.7019 1.6006 39138TIP3 H273989 9.042 6.781 2.527 -1.8250 1.6795 -1.2450 39139TIP3 OH273990 2.547 7.111 9.367 0.1219 0.4730 -0.2089 39139TIP3 H173991 2.591 7.028 9.348 -0.2624 -0.1505 1.4903 39139TIP3 H273992 2.609 7.159 9.423 -0.9779 -0.1106 1.5935 39140TIP3 OH273993 1.330 0.068 1.059 0.0243 0.1434 0.7737 39140TIP3 H173994 1.367 0.120 1.130 0.7550 0.4331 0.1962 39140TIP3 H273995 1.354 -0.022 1.081 1.9298 0.3947 -0.0389 39141TIP3 OH273996 0.893 0.119 2.088 -0.0968 -0.5293 0.0207 39141TIP3 H173997 0.845 0.048 2.046 0.5063 -0.0658 -1.5396 39141TIP3 H273998 0.873 0.197 2.035 0.9063 0.0315 0.4270 39142TIP3 OH273999 3.327 0.835 10.999 0.2647 -1.0074 -0.1892 39142TIP3 H174000 3.253 0.847 11.060 1.2350 0.6429 0.7144 39142TIP3 H274001 3.398 0.803 11.055 0.5243 -1.7049 -0.9016 39143TIP3 OH274002 3.805 4.339 0.569 -0.5206 -0.4401 0.0070 39143TIP3 H174003 3.768 4.427 0.579 2.8344 0.9897 0.9761 39143TIP3 H274004 3.764 4.306 0.489 -1.4950 2.2052 -0.7069 39144TIP3 OH274005 5.461 7.305 0.279 -0.5447 0.3345 0.0120 39144TIP3 H174006 5.384 7.350 0.312 0.3596 0.7731 1.6877 39144TIP3 H274007 5.477 7.235 0.343 1.1478 1.0528 0.4316 39145TIP3 OH274008 6.524 2.441 1.463 0.1498 -0.6645 0.3850 39145TIP3 H174009 6.450 2.494 1.432 0.4544 -1.1976 -1.3693 39145TIP3 H274010 6.534 2.373 1.396 2.0418 -0.7794 0.7442 39146TIP3 OH274011 5.704 3.231 11.038 0.1172 0.1823 -0.1087 39146TIP3 H174012 5.741 3.319 11.031 -2.0606 1.0982 -1.0756 39146TIP3 H274013 5.617 3.239 10.999 -0.6770 -2.0841 1.0355 39147TIP3 OH274014 7.673 0.905 8.831 -0.1230 0.1708 -0.0231 39147TIP3 H174015 7.713 0.843 8.769 -0.8924 0.2370 -0.6007 39147TIP3 H274016 7.579 0.900 8.813 -0.2641 0.9401 0.4527 39148TIP3 OH274017 0.219 10.241 10.003 -0.1648 -0.6049 -0.2870 39148TIP3 H174018 0.233 10.201 9.917 -2.0819 -0.3643 -0.7677 39148TIP3 H274019 0.136 10.204 10.033 0.6803 -1.0098 1.6855 39149TIP3 OH274020 9.976 9.808 1.712 0.0599 -0.2255 0.4302 39149TIP3 H174021 10.041 9.780 1.777 0.5664 0.3844 0.1873 39149TIP3 H274022 10.015 9.788 1.628 -0.8978 -1.6919 0.2823 39150TIP3 OH274023 8.770 1.543 11.382 0.4459 -0.3084 0.3126 39150TIP3 H174024 8.817 1.614 11.339 -0.4723 0.2425 0.1802 39150TIP3 H274025 8.681 1.576 11.392 0.3846 -0.8286 1.7170 39151TIP3 OH274026 0.569 4.686 8.491 -0.2172 0.1955 -0.1678 39151TIP3 H174027 0.494 4.636 8.522 0.5251 -0.2337 0.9896 39151TIP3 H274028 0.536 4.776 8.482 -1.4558 -0.3965 -1.9294 39152TIP3 OH274029 6.645 5.096 10.275 -0.2956 -0.3192 -0.1643 39152TIP3 H174030 6.737 5.120 10.277 -0.2548 -0.4881 0.0095 39152TIP3 H274031 6.598 5.179 10.284 -0.1570 -0.2897 0.3234 39153TIP3 OH274032 11.566 2.102 12.087 -0.2614 0.4212 -0.7188 39153TIP3 H174033 11.588 2.186 12.047 -0.6310 -0.0259 -1.8882 39153TIP3 H274034 11.646 2.050 12.078 1.1335 1.5999 2.8581 39154TIP3 OH274035 5.051 4.770 3.060 -0.4393 0.2578 0.4591 39154TIP3 H174036 5.089 4.724 3.136 0.6839 1.7900 0.8749 39154TIP3 H274037 4.957 4.758 3.070 -0.2518 -0.7279 1.3349 39155TIP3 OH274038 4.445 10.484 2.953 -0.0055 0.1737 0.1215 39155TIP3 H174039 4.489 10.503 2.870 0.2638 0.2349 0.2775 39155TIP3 H274040 4.422 10.570 2.989 0.6094 0.1846 0.5023 39156TIP3 OH274041 5.078 11.503 12.108 0.2249 -0.1719 -0.2324 39156TIP3 H174042 5.167 11.525 12.079 -0.4417 0.4325 -1.9469 39156TIP3 H274043 5.027 11.583 12.094 -0.5110 -0.3593 1.1829 39157TIP3 OH274044 0.111 11.300 2.880 0.1701 0.0692 0.2248 39157TIP3 H174045 0.061 11.226 2.845 2.2481 -0.8375 -1.0049 39157TIP3 H274046 0.044 11.361 2.913 -1.6348 -1.9594 0.5436 39158TIP3 OH274047 6.794 7.782 0.696 -0.0933 0.3188 0.8189 39158TIP3 H174048 6.795 7.733 0.778 -0.7831 -2.4550 -0.7112 39158TIP3 H274049 6.736 7.733 0.639 1.0052 1.6828 -1.6347 39159TIP3 OH274050 9.616 7.792 9.179 -0.1353 -0.4554 0.1657 39159TIP3 H174051 9.618 7.758 9.269 1.4550 1.4577 0.9351 39159TIP3 H274052 9.631 7.886 9.189 -0.1943 -0.1571 -2.1089 39160TIP3 OH274053 10.081 8.940 10.132 -0.0027 0.2824 0.1938 39160TIP3 H174054 10.002 8.901 10.167 0.4138 -0.2032 0.5998 39160TIP3 H274055 10.136 8.866 10.106 -0.0195 0.6183 -0.8689 39161TIP3 OH274056 8.730 4.761 3.722 0.4145 -0.0254 -0.2720 39161TIP3 H174057 8.658 4.732 3.778 1.8097 -0.1859 1.5337 39161TIP3 H274058 8.727 4.857 3.725 1.9394 0.0441 2.2297 39162TIP3 OH274059 11.828 0.746 8.997 0.4878 -0.8827 0.6574 39162TIP3 H174060 11.825 0.794 8.915 2.6759 -1.3496 0.2297 39162TIP3 H274061 11.738 0.715 9.011 -0.8268 2.4680 0.4935 39163TIP3 OH274062 10.953 4.408 9.297 -0.0959 -0.2311 0.0029 39163TIP3 H174063 10.951 4.345 9.226 0.4094 -0.9479 0.6061 39163TIP3 H274064 11.044 4.408 9.327 -0.2757 0.1374 0.5656 39164TIP3 OH274065 4.514 1.635 8.154 -0.2806 0.0078 0.8025 39164TIP3 H174066 4.427 1.643 8.113 0.1405 -0.3778 -0.1984 39164TIP3 H274067 4.509 1.690 8.232 -1.4752 -0.1260 0.8367 39165TIP3 OH274068 9.727 11.476 1.567 -0.3709 -0.5069 0.3777 39165TIP3 H174069 9.807 11.450 1.521 2.0877 4.1905 1.3016 39165TIP3 H274070 9.679 11.529 1.503 -0.0388 0.9504 1.2789 39166TIP3 OH274071 4.342 3.024 0.442 0.5206 0.3374 -0.6497 39166TIP3 H174072 4.362 2.965 0.515 -0.0425 -1.1937 -1.6975 39166TIP3 H274073 4.427 3.051 0.409 0.9488 3.9827 2.7247 39167TIP3 OH274074 6.500 10.771 11.009 -0.0432 0.3789 -0.1427 39167TIP3 H174075 6.438 10.699 10.997 1.1996 -0.4252 -2.1222 39167TIP3 H274076 6.524 10.767 11.102 -1.0610 -0.8674 0.0839 39168TIP3 OH274077 2.077 11.489 3.046 -0.2588 0.3245 -0.4197 39168TIP3 H174078 2.033 11.507 3.129 -1.5756 0.8470 -1.1970 39168TIP3 H274079 2.138 11.562 3.036 -1.1168 1.0489 -0.5656 39169TIP3 OH274080 6.679 10.123 12.730 -0.0564 -0.1446 -0.6153 39169TIP3 H174081 6.592 10.161 12.747 -0.7505 -1.8756 -0.0172 39169TIP3 H274082 6.736 10.198 12.714 -0.8559 1.3285 2.6547 39170TIP3 OH274083 4.465 11.866 0.246 0.4251 0.2938 0.5497 39170TIP3 H174084 4.527 11.932 0.214 -0.0314 0.7694 0.6159 39170TIP3 H274085 4.511 11.783 0.240 0.9693 0.6114 0.3443 39171TIP3 OH274086 4.161 6.773 1.499 0.0156 0.1835 -0.0888 39171TIP3 H174087 4.223 6.700 1.501 -0.9716 -0.7128 -0.7241 39171TIP3 H274088 4.081 6.735 1.462 -0.9070 1.3001 0.6816 39172TIP3 OH274089 6.935 0.647 10.519 0.1461 -0.0543 -0.8895 39172TIP3 H174090 6.855 0.641 10.571 1.0959 -1.5702 0.4809 39172TIP3 H274091 7.004 0.668 10.582 1.0624 -0.2240 -1.8049 39173TIP3 OH274092 3.748 8.758 0.298 -0.4247 -0.2466 0.5870 39173TIP3 H174093 3.757 8.700 0.222 1.1961 -0.3233 0.7962 39173TIP3 H274094 3.708 8.703 0.365 -0.7142 -0.5497 0.1678 39174TIP3 OH274095 1.921 10.153 0.618 0.0072 -0.0541 0.3445 39174TIP3 H174096 1.843 10.098 0.615 -0.2433 0.3395 -0.7039 39174TIP3 H274097 1.896 10.227 0.674 0.2419 -0.8211 1.4926 39175TIP3 OH274098 9.540 2.259 2.026 -0.3665 0.3264 -0.3603 39175TIP3 H174099 9.512 2.218 1.944 -1.2374 -0.7774 0.4575 39175TIP3 H274100 9.603 2.326 1.999 0.2021 -0.7534 -1.8429 39176TIP3 OH274101 9.020 8.396 9.507 -0.0385 0.0420 -0.2483 39176TIP3 H174102 8.995 8.314 9.550 0.2080 -0.2969 -0.7371 39176TIP3 H274103 8.937 8.442 9.492 -0.2611 -0.4874 -0.6960 39177TIP3 OH274104 2.685 10.675 2.205 -0.4622 -0.0652 -0.1122 39177TIP3 H174105 2.701 10.637 2.292 0.1058 -1.6321 -0.8682 39177TIP3 H274106 2.612 10.624 2.170 1.2549 -1.5416 -1.7274 39178TIP3 OH274107 3.911 3.189 3.602 0.5077 -0.1297 -0.3447 39178TIP3 H174108 3.826 3.229 3.619 0.0953 -1.2943 0.4857 39178TIP3 H274109 3.913 3.176 3.507 0.1088 0.6537 -0.4678 39179TIP3 OH274110 2.472 2.171 0.807 0.1709 -0.6783 0.6509 39179TIP3 H174111 2.433 2.254 0.835 1.3671 -0.3858 1.5130 39179TIP3 H274112 2.438 2.157 0.718 0.0001 0.7459 0.4717 39180TIP3 OH274113 11.036 1.706 12.199 0.5771 0.0131 0.0950 39180TIP3 H174114 11.080 1.625 12.224 -1.1743 -1.2002 -0.5308 39180TIP3 H274115 11.091 1.776 12.235 4.0875 -1.2342 -2.3010 39181TIP3 OH274116 6.300 4.355 12.897 0.3017 0.0333 0.0475 39181TIP3 H174117 6.248 4.362 12.817 -0.1018 -1.1506 0.1889 39181TIP3 H274118 6.245 4.304 12.957 1.0007 0.0722 0.7312 39182TIP3 OH274119 11.299 9.077 2.942 0.1618 -0.6384 0.0538 39182TIP3 H174120 11.275 9.133 2.868 1.2647 -2.3552 -1.7026 39182TIP3 H274121 11.251 8.995 2.927 1.2000 -1.3884 0.6506 39183TIP3 OH274122 0.498 8.091 1.587 -0.2269 -0.1706 0.2715 39183TIP3 H174123 0.496 8.127 1.499 -1.5355 -0.8877 -0.0202 39183TIP3 H274124 0.590 8.099 1.614 -0.3997 3.3531 0.2685 39184TIP3 OH274125 1.944 0.783 11.585 -0.4591 -0.1000 0.2567 39184TIP3 H174126 2.030 0.743 11.597 -0.7768 -1.0017 -0.3545 39184TIP3 H274127 1.923 0.822 11.670 0.3556 -0.2518 0.5346 39185TIP3 OH274128 11.303 9.552 1.937 -0.2370 -0.1711 0.1582 39185TIP3 H174129 11.242 9.543 1.864 0.0838 -1.4290 0.0308 39185TIP3 H274130 11.389 9.530 1.901 -0.1558 -1.3745 1.0263 39186TIP3 OH274131 9.718 6.800 2.825 -0.1181 -0.0240 0.0780 39186TIP3 H174132 9.811 6.777 2.827 -0.0556 0.1480 -0.6243 39186TIP3 H274133 9.705 6.856 2.902 0.5741 0.7333 -0.3442 39187TIP3 OH274134 2.529 0.593 0.162 0.2528 0.5726 0.2139 39187TIP3 H174135 2.462 0.657 0.138 0.4656 0.4840 -0.6576 39187TIP3 H274136 2.609 0.644 0.172 0.5146 0.4031 -0.9009 39188TIP3 OH274137 6.561 9.693 2.424 0.5047 -0.2138 -0.1941 39188TIP3 H174138 6.467 9.689 2.406 0.5579 0.6163 -0.7390 39188TIP3 H274139 6.587 9.602 2.438 -0.3846 -0.4495 -0.0164 39189TIP3 OH274140 1.506 0.578 12.314 -0.2783 -0.2050 0.4320 39189TIP3 H174141 1.495 0.625 12.397 -0.5519 -0.4936 0.5625 39189TIP3 H274142 1.417 0.559 12.286 -0.2445 0.9812 -0.5668 39190TIP3 OH274143 1.739 4.124 11.446 0.3562 -0.0067 -0.8151 39190TIP3 H174144 1.657 4.155 11.485 0.2337 0.6616 -1.5841 39190TIP3 H274145 1.732 4.146 11.353 0.2613 -2.3771 -1.4282 39191TIP3 OH274146 4.442 8.220 2.438 0.5357 0.1859 -0.2974 39191TIP3 H174147 4.535 8.214 2.461 0.5203 0.9300 -0.0238 39191TIP3 H274148 4.397 8.171 2.507 0.4536 2.7355 1.5881 39192TIP3 OH274149 0.871 1.854 1.297 0.2454 -0.7163 -0.2962 39192TIP3 H174150 0.921 1.805 1.363 1.7918 2.3946 1.0117 39192TIP3 H274151 0.923 1.932 1.280 -1.9945 0.4474 -2.4209 39193TIP3 OH274152 3.275 9.916 11.400 0.1285 -0.1526 -0.7925 39193TIP3 H174153 3.204 9.964 11.443 0.1550 -0.4061 -0.4671 39193TIP3 H274154 3.262 9.825 11.427 -0.5702 -0.5244 -2.2471 39194TIP3 OH274155 8.624 10.942 1.935 0.1664 -0.0762 0.0220 39194TIP3 H174156 8.632 11.032 1.968 0.7324 -1.0998 3.0698 39194TIP3 H274157 8.532 10.919 1.948 -0.0145 0.0897 -0.9082 39195TIP3 OH274158 9.578 10.689 3.204 -0.7704 0.5086 -0.1189 39195TIP3 H174159 9.527 10.608 3.207 1.6331 -1.1446 -0.0871 39195TIP3 H274160 9.668 10.659 3.190 0.3817 3.1468 0.9738 39196TIP3 OH274161 5.452 9.304 12.713 -0.4190 -0.8008 -0.4255 39196TIP3 H174162 5.467 9.397 12.692 1.6633 -0.5768 1.6454 39196TIP3 H274163 5.526 9.258 12.673 0.3219 -1.1036 1.2164 39197TIP3 OH274164 9.937 7.433 8.752 -0.2712 -0.0119 0.2005 39197TIP3 H174165 9.870 7.455 8.687 -0.5780 -0.1198 0.4798 39197TIP3 H274166 9.928 7.500 8.820 1.3489 1.2925 -0.7930 39198TIP3 OH274167 7.654 8.141 12.298 -0.0757 0.0068 0.1141 39198TIP3 H174168 7.623 8.228 12.272 3.3051 0.8542 -1.7008 39198TIP3 H274169 7.660 8.145 12.393 0.5396 2.0135 0.0363 39199TIP3 OH274170 5.773 2.806 10.860 -0.3391 0.2958 -0.3100 39199TIP3 H174171 5.792 2.786 10.769 -0.7504 0.1257 -0.3593 39199TIP3 H274172 5.854 2.844 10.894 1.2691 -3.2480 0.3412 39200TIP3 OH274173 5.870 7.165 12.871 -0.2723 -1.1279 -0.4445 39200TIP3 H174174 5.859 7.119 12.788 0.0926 0.8573 -1.6471 39200TIP3 H274175 5.891 7.255 12.846 -0.3990 -0.4215 1.8088 39201TIP3 OH274176 11.488 7.546 10.387 0.3324 -0.3625 0.4398 39201TIP3 H174177 11.539 7.614 10.344 -0.4287 -0.8064 -1.2587 39201TIP3 H274178 11.485 7.474 10.323 -2.6522 -0.2406 0.3054 39202TIP3 OH274179 6.120 5.537 11.288 -0.0788 -0.3232 -0.2214 39202TIP3 H174180 6.103 5.489 11.369 0.6892 -0.1823 0.0364 39202TIP3 H274181 6.034 5.551 11.249 -0.4575 -0.3902 0.5737 39203TIP3 OH274182 9.462 5.951 3.416 0.0894 -0.0976 -0.1210 39203TIP3 H174183 9.543 5.972 3.464 -0.4424 0.2202 0.6520 39203TIP3 H274184 9.488 5.881 3.356 0.3374 -1.9619 2.0443 39204TIP3 OH274185 7.997 10.604 10.607 -0.4724 -0.3321 -0.3126 39204TIP3 H174186 8.007 10.545 10.681 -0.8339 -1.2910 -0.9975 39204TIP3 H274187 8.084 10.642 10.593 -0.2184 -0.7658 0.0916 39205TIP3 OH274188 11.755 2.906 0.211 0.0359 -0.1148 0.3146 39205TIP3 H174189 11.717 2.994 0.222 -1.6601 -0.6349 -0.8530 39205TIP3 H274190 11.842 2.922 0.175 -0.1759 1.1094 0.2890 39206TIP3 OH274191 8.996 4.725 10.785 0.4362 -0.1092 0.8828 39206TIP3 H174192 9.062 4.742 10.852 -0.8803 0.8407 1.9745 39206TIP3 H274193 8.938 4.661 10.825 -1.2060 1.5531 1.2919 39207TIP3 OH274194 1.081 5.256 11.562 0.5004 -0.2573 0.1894 39207TIP3 H174195 0.990 5.234 11.541 1.0046 -0.7987 -1.7046 39207TIP3 H274196 1.087 5.351 11.548 0.4082 -0.3523 -0.5484 39208TIP3 OH274197 8.774 0.327 8.010 -0.4400 -0.1480 0.0402 39208TIP3 H174198 8.727 0.334 8.093 0.6555 0.3441 0.6419 39208TIP3 H274199 8.863 0.303 8.035 0.1447 0.9102 -0.9248 39209TIP3 OH274200 11.464 8.492 1.160 -0.7746 -0.1206 -0.1059 39209TIP3 H174201 11.391 8.471 1.217 -0.0398 -1.6096 0.3169 39209TIP3 H274202 11.541 8.494 1.217 -0.1646 -0.7320 -0.8758 39210TIP3 OH274203 8.619 10.237 1.821 0.3028 0.4219 -0.7558 39210TIP3 H174204 8.609 10.187 1.740 0.1495 -2.4925 0.9455 39210TIP3 H274205 8.622 10.329 1.792 0.2195 -0.4848 -4.0167 39211TIP3 OH274206 7.860 10.526 0.511 -0.4728 0.2331 0.0325 39211TIP3 H174207 7.817 10.528 0.596 -0.6314 -3.0497 0.1399 39211TIP3 H274208 7.930 10.591 0.518 -1.0142 0.6477 2.3413 39212TIP3 OH274209 6.877 4.873 3.444 0.2629 -0.0599 -0.0842 39212TIP3 H174210 6.883 4.947 3.506 0.3933 -0.0108 -0.1564 39212TIP3 H274211 6.783 4.853 3.441 0.2845 -0.2288 0.3257 39213TIP3 OH274212 1.090 6.795 3.260 -0.1591 -0.1716 -0.5757 39213TIP3 H174213 1.061 6.737 3.190 0.1850 0.0235 -0.8810 39213TIP3 H274214 1.011 6.814 3.310 -0.0162 -2.3994 0.6548 39214TIP3 OH274215 8.545 3.031 10.776 0.7597 0.3853 0.2662 39214TIP3 H174216 8.541 2.937 10.792 0.7510 0.6082 1.7083 39214TIP3 H274217 8.481 3.047 10.706 0.6923 -0.6614 0.0818 39215TIP3 OH274218 10.849 11.058 4.614 -0.2458 0.6684 0.2482 39215TIP3 H174219 10.839 10.973 4.657 -0.0403 0.7986 0.5556 39215TIP3 H274220 10.902 11.109 4.675 2.4553 -0.0158 -1.3284 39216TIP3 OH274221 8.084 8.101 1.614 -0.6640 -0.6521 0.3998 39216TIP3 H174222 8.003 8.073 1.657 0.6305 -1.8066 2.2528 39216TIP3 H274223 8.152 8.086 1.680 0.9967 0.8292 -0.8896 39217TIP3 OH274224 7.101 0.601 12.588 -0.1729 -0.5082 0.3470 39217TIP3 H174225 7.013 0.615 12.622 0.3738 0.4470 1.4324 39217TIP3 H274226 7.094 0.624 12.495 -1.0863 -0.5484 0.3940 39218TIP3 OH274227 10.658 10.545 0.874 -0.5384 -0.5589 -0.7027 39218TIP3 H174228 10.692 10.467 0.831 -1.3696 -1.7594 0.7160 39218TIP3 H274229 10.667 10.614 0.808 0.8076 -1.6845 -1.7782 39219TIP3 OH274230 0.625 3.926 3.407 -0.2725 -0.0000 -0.3867 39219TIP3 H174231 0.574 3.871 3.466 0.9022 -0.5689 0.1555 39219TIP3 H274232 0.617 3.884 3.321 -0.6747 -0.1154 -0.2910 39220TIP3 OH274233 2.314 8.111 2.353 0.6356 0.6498 -0.3783 39220TIP3 H174234 2.273 8.197 2.352 0.3190 0.5076 -0.1020 39220TIP3 H274235 2.258 8.057 2.297 -0.2875 0.1461 0.9592 39221TIP3 OH274236 1.953 2.732 10.138 -0.1782 -0.5806 -0.2296 39221TIP3 H174237 2.048 2.720 10.141 0.2636 2.4796 1.0773 39221TIP3 H274238 1.939 2.810 10.085 -1.5712 1.4220 2.8187 39222TIP3 OH274239 0.470 8.733 1.432 -0.6128 0.3278 0.1900 39222TIP3 H174240 0.402 8.718 1.498 1.6620 -0.7917 2.4447 39222TIP3 H274241 0.552 8.728 1.481 1.1290 2.0023 -2.3274 39223TIP3 OH274242 2.262 2.827 10.762 -0.0483 0.6627 -0.0882 39223TIP3 H174243 2.261 2.753 10.702 0.9624 1.3170 -0.9380 39223TIP3 H274244 2.351 2.830 10.796 -0.5885 0.3350 1.4366 39224TIP3 OH274245 6.603 2.340 9.290 0.5513 -0.0766 -0.2911 39224TIP3 H174246 6.561 2.329 9.376 1.7838 -1.4154 0.1877 39224TIP3 H274247 6.598 2.434 9.273 -4.1940 -0.2250 -1.1233 39225TIP3 OH274248 3.380 10.258 3.243 0.2657 0.6733 1.1208 39225TIP3 H174249 3.336 10.288 3.163 1.0514 -1.2959 -0.1149 39225TIP3 H274250 3.328 10.296 3.314 -1.2598 1.3799 -0.2965 39226TIP3 OH274251 0.409 0.030 12.069 -0.0649 0.1396 -0.4232 39226TIP3 H174252 0.383 0.121 12.083 -2.5566 -0.6285 0.6342 39226TIP3 H274253 0.490 0.020 12.118 -0.0919 1.6424 -0.0344 39227TIP3 OH274254 11.428 10.981 10.000 0.3216 -0.3137 -0.1972 39227TIP3 H174255 11.394 10.894 9.977 0.7295 -0.4750 -0.2009 39227TIP3 H274256 11.383 11.041 9.942 -0.4417 -0.4539 0.2404 39228TIP3 OH274257 0.320 10.543 4.205 -0.3905 0.0221 -0.5206 39228TIP3 H174258 0.284 10.631 4.188 0.3016 0.6063 0.8949 39228TIP3 H274259 0.267 10.509 4.277 -0.8688 -0.8831 -1.2820 39229TIP3 OH274260 8.971 1.742 9.138 0.2534 -0.5163 -0.1262 39229TIP3 H174261 8.957 1.659 9.184 0.8427 -0.6011 -0.0976 39229TIP3 H274262 9.056 1.773 9.169 0.4870 -0.3847 -0.8670 39230TIP3 OH274263 3.352 4.272 10.108 0.6605 -0.1326 -0.8671 39230TIP3 H174264 3.294 4.202 10.078 -1.0898 0.9250 -0.1200 39230TIP3 H274265 3.433 4.228 10.133 -0.4177 -1.8963 -0.3272 39231TIP3 OH274266 5.102 3.009 0.968 0.4077 -0.3474 -0.0525 39231TIP3 H174267 5.069 3.094 0.996 0.4315 0.1720 -1.5281 39231TIP3 H274268 5.157 2.980 1.040 2.4291 2.0264 -0.5015 39232TIP3 OH274269 5.762 0.576 8.726 0.0269 1.1696 0.4845 39232TIP3 H174270 5.857 0.576 8.736 0.0356 1.8955 0.4920 39232TIP3 H274271 5.730 0.518 8.794 0.5010 0.4132 0.0764 39233TIP3 OH274272 3.741 0.407 8.613 0.4208 -0.3397 0.9896 39233TIP3 H174273 3.648 0.392 8.631 -0.0646 2.5250 1.2792 39233TIP3 H274274 3.757 0.360 8.531 -1.1429 -1.2595 1.1640 39234TIP3 OH274275 10.405 11.808 8.844 -0.2704 0.2375 -0.2448 39234TIP3 H174276 10.330 11.794 8.902 -0.7657 -1.1093 -1.1578 39234TIP3 H274277 10.481 11.802 8.902 -0.8208 0.9393 0.5817 39235TIP3 OH274278 0.122 6.278 11.309 -0.2160 -0.3251 0.1699 39235TIP3 H174279 0.072 6.202 11.279 -1.6864 0.8363 -0.4836 39235TIP3 H274280 0.175 6.304 11.234 -0.4487 -0.1349 0.0692 39236TIP3 OH274281 1.241 2.867 3.527 -0.3460 -0.6650 -0.1311 39236TIP3 H174282 1.329 2.834 3.506 0.7186 0.2154 2.5213 39236TIP3 H274283 1.202 2.887 3.442 2.4537 -0.0626 -1.3827 39237TIP3 OH274284 2.863 3.051 7.963 0.4812 -0.1882 0.1124 39237TIP3 H174285 2.860 3.035 7.868 1.5070 1.3048 -0.2131 39237TIP3 H274286 2.784 3.101 7.981 0.7524 0.3394 -0.1395 39238TIP3 OH274287 10.323 7.444 11.027 0.5847 -0.2378 0.2483 39238TIP3 H174288 10.343 7.538 11.030 0.6136 -0.2560 0.7493 39238TIP3 H274289 10.265 7.435 10.952 -1.8828 0.6872 1.9094 39239TIP3 OH274290 4.955 5.212 11.375 -0.8799 -0.0443 -0.3382 39239TIP3 H174291 5.011 5.191 11.300 -0.4072 0.4170 -0.1142 39239TIP3 H274292 4.975 5.144 11.439 0.5046 0.9226 0.3071 39240TIP3 OH274293 3.222 5.615 3.648 -0.2266 -0.2291 0.1426 39240TIP3 H174294 3.298 5.658 3.608 -0.2458 -1.0011 -0.7624 39240TIP3 H274295 3.236 5.624 3.742 -0.3966 2.0308 0.0065 39241TIP3 OH274296 8.572 5.356 1.479 -0.0765 -0.4270 0.0814 39241TIP3 H174297 8.478 5.346 1.496 -0.6423 2.3129 -1.0392 39241TIP3 H274298 8.580 5.352 1.384 1.0066 -0.8574 0.1742 39242TIP3 OH274299 2.524 7.698 0.869 -0.1928 0.4210 -0.1506 39242TIP3 H174300 2.481 7.615 0.894 1.7488 -0.9825 -1.1749 39242TIP3 H274301 2.524 7.749 0.950 0.3226 -1.4249 1.1057 39243TIP3 OH274302 8.445 7.971 4.723 0.0709 0.2403 -0.0347 39243TIP3 H174303 8.487 8.057 4.713 0.0710 0.2834 0.3420 39243TIP3 H274304 8.456 7.950 4.815 0.0074 -0.1356 -0.1136 39244TIP3 OH274305 4.386 8.020 0.691 -0.4204 -0.1254 0.0081 39244TIP3 H174306 4.471 8.001 0.731 -0.9819 0.7154 1.7058 39244TIP3 H274307 4.388 8.114 0.675 -0.2847 -0.4195 -1.8448 39245TIP3 OH274308 9.298 3.744 1.030 0.7937 -0.3625 -0.1385 39245TIP3 H174309 9.378 3.797 1.029 1.8719 -1.9228 -1.3453 39245TIP3 H274310 9.279 3.731 1.123 2.8164 -1.1753 0.2121 39246TIP3 OH274311 11.861 1.182 0.283 0.4378 -0.4324 -0.4219 39246TIP3 H174312 11.885 1.274 0.274 0.2293 -0.2848 0.3734 39246TIP3 H274313 11.893 1.158 0.370 -0.5499 -0.7662 -0.1323 39247TIP3 OH274314 4.398 5.971 10.047 -0.6078 0.7157 0.2167 39247TIP3 H174315 4.343 5.896 10.024 -4.0048 2.1890 2.6676 39247TIP3 H274316 4.441 5.996 9.965 -1.7574 -1.9926 -1.3482 39248TIP3 OH274317 10.040 5.846 4.244 0.0005 -0.4968 0.3555 39248TIP3 H174318 10.065 5.888 4.326 -0.8022 0.9250 -0.1047 39248TIP3 H274319 10.028 5.753 4.267 1.8503 -0.5196 1.3718 39249TIP3 OH274320 9.246 2.272 12.699 -0.2507 -0.0671 -0.0533 39249TIP3 H174321 9.218 2.281 12.608 -1.9277 -0.7663 0.3537 39249TIP3 H274322 9.269 2.361 12.726 -2.5604 0.7059 -0.3340 39250TIP3 OH274323 7.839 7.053 9.275 0.2643 -0.5644 0.3480 39250TIP3 H174324 7.792 7.096 9.347 -2.7140 0.5249 -2.0511 39250TIP3 H274325 7.834 6.960 9.296 -0.7566 -0.2924 1.4308 39251TIP3 OH274326 1.567 1.932 3.290 0.2878 -0.3584 -0.1566 39251TIP3 H174327 1.603 2.011 3.331 0.2720 -1.0753 1.3325 39251TIP3 H274328 1.487 1.962 3.247 0.2027 0.4341 0.5141 39252TIP3 OH274329 0.195 1.676 0.439 -0.3701 0.1004 -0.2084 39252TIP3 H174330 0.237 1.735 0.377 1.2503 0.5086 1.2078 39252TIP3 H274331 0.250 1.679 0.517 -2.0810 -0.7321 1.1164 39253TIP3 OH274332 9.858 8.967 8.970 -0.1374 -0.0002 -0.6099 39253TIP3 H174333 9.779 8.915 8.958 -0.9993 1.0883 0.1807 39253TIP3 H274334 9.903 8.926 9.044 -0.2395 -0.2920 -0.7085 39254TIP3 OH274335 2.689 6.741 11.611 -0.0930 0.2754 0.3133 39254TIP3 H174336 2.636 6.664 11.635 -0.6814 0.7144 0.4629 39254TIP3 H274337 2.675 6.750 11.516 0.0915 0.1148 0.2697 39255TIP3 OH274338 2.983 0.298 4.316 -0.3869 0.4804 -0.0173 39255TIP3 H174339 2.949 0.212 4.291 -2.2470 1.4107 -0.9880 39255TIP3 H274340 2.969 0.303 4.411 -1.0535 0.0087 -0.0812 39256TIP3 OH274341 1.030 2.633 1.262 0.2135 -0.0114 0.4217 39256TIP3 H174342 0.983 2.624 1.179 1.0419 0.4930 -0.1097 39256TIP3 H274343 0.965 2.672 1.321 0.1965 1.5363 -0.5573 39257TIP3 OH274344 5.677 8.006 4.544 -0.1779 0.2258 0.5037 39257TIP3 H174345 5.639 8.085 4.506 0.0600 0.8667 1.5553 39257TIP3 H274346 5.713 7.959 4.469 -2.1777 0.0392 -0.4221 39258TIP3 OH274347 2.735 9.744 8.109 -0.3862 0.0185 -0.2063 39258TIP3 H174348 2.649 9.701 8.107 -0.5498 0.3674 -0.7489 39258TIP3 H274349 2.771 9.720 8.195 -0.6119 -0.9276 -0.3655 39259TIP3 OH274350 3.518 10.764 1.873 0.0341 -0.1424 0.2305 39259TIP3 H174351 3.595 10.725 1.831 -0.4672 -0.2377 -0.6286 39259TIP3 H274352 3.543 10.856 1.887 0.3942 -0.2300 0.1714 39260TIP3 OH274353 8.360 9.911 0.873 -0.6338 0.3858 0.0329 39260TIP3 H174354 8.319 9.875 0.794 -0.5569 1.1643 -0.3752 39260TIP3 H274355 8.287 9.926 0.933 -0.7728 0.3928 -0.1352 39261TIP3 OH274356 11.462 0.097 8.582 -0.1973 -0.1289 -0.3972 39261TIP3 H174357 11.462 0.161 8.511 -0.1254 0.0316 -0.2526 39261TIP3 H274358 11.547 0.054 8.576 0.0962 0.3739 0.0302 39262TIP3 OH274359 1.491 9.784 11.198 0.1262 -0.3418 1.0133 39262TIP3 H174360 1.420 9.777 11.135 0.1565 -0.7676 1.0202 39262TIP3 H274361 1.565 9.820 11.148 0.0859 -0.4730 0.8606 39263TIP3 OH274362 6.099 3.748 3.554 -0.2698 0.0949 -0.0822 39263TIP3 H174363 6.147 3.819 3.596 0.7846 0.2422 -1.4521 39263TIP3 H274364 6.164 3.702 3.501 -1.0837 -1.4673 0.1964 39264TIP3 OH274365 4.589 10.533 9.787 0.0238 -0.5689 0.5456 39264TIP3 H174366 4.619 10.602 9.728 -0.4234 -0.2069 0.7396 39264TIP3 H274367 4.494 10.543 9.790 -0.2238 -2.1137 -0.5816 39265TIP3 OH274368 6.498 9.246 0.033 0.4394 0.3057 -0.6602 39265TIP3 H174369 6.593 9.253 0.045 0.5365 -2.7641 1.8828 39265TIP3 H274370 6.483 9.279 -0.055 3.8237 1.1578 -1.0846 39266TIP3 OH274371 1.676 10.264 1.157 0.5677 -0.1066 -0.1656 39266TIP3 H174372 1.627 10.209 1.218 1.2794 -0.2088 0.3310 39266TIP3 H274373 1.766 10.263 1.191 0.4278 2.1950 0.4658 39267TIP3 OH274374 7.999 0.539 11.716 0.0533 -0.5923 0.2552 39267TIP3 H174375 7.910 0.519 11.744 -0.1400 0.6132 0.5391 39267TIP3 H274376 8.037 0.587 11.790 0.4586 0.1680 -0.4360 39268TIP3 OH274377 8.069 9.002 1.901 0.9402 -0.2559 -0.7711 39268TIP3 H174378 8.111 8.987 1.817 0.1433 1.7682 -1.6110 39268TIP3 H274379 8.073 9.097 1.913 -1.7242 -0.1335 -0.0604 39269TIP3 OH274380 7.600 6.762 9.099 0.6798 -0.3312 0.1906 39269TIP3 H174381 7.587 6.852 9.130 2.1782 -0.1639 0.4299 39269TIP3 H274382 7.537 6.710 9.148 0.8595 0.3732 1.2045 39270TIP3 OH274383 1.113 8.043 1.867 -0.4200 0.4019 -1.1705 39270TIP3 H174384 1.140 8.120 1.817 1.9680 -0.0189 -0.6329 39270TIP3 H274385 1.189 8.019 1.919 -0.6253 -3.0303 -2.1825 39271TIP3 OH274386 9.715 11.886 10.768 0.2958 0.3927 0.2608 39271TIP3 H174387 9.631 11.888 10.814 -0.0508 0.6829 -0.3659 39271TIP3 H274388 9.775 11.843 10.828 -0.1612 0.7130 0.9545 39272TIP3 OH274389 3.661 5.195 0.709 0.3276 -0.1172 0.3823 39272TIP3 H174390 3.571 5.226 0.722 -0.2855 -1.0935 -1.1716 39272TIP3 H274391 3.664 5.111 0.753 0.6098 0.0830 0.7528 39273TIP3 OH274392 5.680 0.820 10.796 -0.1836 0.9802 -0.2867 39273TIP3 H174393 5.660 0.785 10.709 0.1580 2.2941 -0.9221 39273TIP3 H274394 5.718 0.746 10.843 -1.3249 -0.0400 -0.8988 39274TIP3 OH274395 9.621 10.229 0.584 -0.1063 0.4319 -0.4286 39274TIP3 H174396 9.573 10.161 0.632 -0.2108 2.0064 1.9087 39274TIP3 H274397 9.675 10.271 0.651 2.6608 0.3879 -2.4937 39275TIP3 OH274398 4.798 8.308 3.984 -1.1002 -0.4511 0.0639 39275TIP3 H174399 4.806 8.391 4.031 0.4688 0.3749 -1.5561 39275TIP3 H274400 4.883 8.266 3.994 -0.7132 -0.2409 -1.9758 39276TIP3 OH274401 11.691 1.320 1.506 0.0554 0.0750 -0.4096 39276TIP3 H174402 11.629 1.281 1.445 1.0903 0.6859 -1.9230 39276TIP3 H274403 11.640 1.340 1.583 -1.3266 -0.6529 -1.1014 39277TIP3 OH274404 7.083 11.798 3.872 -0.2885 0.6084 0.8592 39277TIP3 H174405 7.046 11.870 3.923 0.6888 0.5749 1.6596 39277TIP3 H274406 7.045 11.807 3.785 -0.7652 1.6345 1.1637 39278TIP3 OH274407 1.462 1.983 10.161 0.1070 0.2495 -0.3532 39278TIP3 H174408 1.485 2.067 10.121 -0.8885 -0.5346 -2.7750 39278TIP3 H274409 1.528 1.922 10.129 -0.5410 -0.3532 -0.5764 39279TIP3 OH274410 9.027 2.946 3.108 0.0173 -0.7245 -0.1841 39279TIP3 H174411 9.059 2.910 3.025 0.8300 0.4782 -0.4120 39279TIP3 H274412 9.084 2.907 3.175 1.1155 0.3367 -0.4617 39280TIP3 OH274413 10.362 8.107 4.276 0.2231 -0.5560 0.4231 39280TIP3 H174414 10.403 8.194 4.273 0.6296 -0.6645 1.9980 39280TIP3 H274415 10.268 8.125 4.266 0.2568 0.1150 1.2382 39281TIP3 OH274416 8.793 2.592 10.194 -0.1992 0.3299 0.0011 39281TIP3 H174417 8.841 2.550 10.265 -0.3424 0.0500 -0.0694 39281TIP3 H274418 8.858 2.649 10.152 0.2152 -0.4557 -0.4355 39282TIP3 OH274419 7.527 11.892 1.578 -0.2185 -0.1882 0.2603 39282TIP3 H174420 7.621 11.908 1.591 -0.2509 -0.1570 0.4700 39282TIP3 H274421 7.516 11.799 1.597 -0.5219 0.1735 2.0363 39283TIP3 OH274422 3.182 -0.012 0.471 -0.0153 0.2471 -0.4382 39283TIP3 H174423 3.201 0.077 0.442 2.2143 -0.6329 -1.8808 39283TIP3 H274424 3.186 -0.007 0.567 0.9448 1.5326 -0.5193 39284TIP3 OH274425 7.176 5.855 1.657 -0.2546 -0.2213 0.2374 39284TIP3 H174426 7.102 5.916 1.658 0.4045 0.5839 0.2409 39284TIP3 H274427 7.136 5.770 1.635 -1.3514 -0.0414 1.4191 39285TIP3 OH274428 3.779 11.482 12.387 -0.1257 0.0201 0.2496 39285TIP3 H174429 3.768 11.549 12.454 -0.3227 0.8581 -0.5971 39285TIP3 H274430 3.699 11.486 12.334 0.9054 0.9026 -1.3402 39286TIP3 OH274431 4.050 1.459 0.536 0.5433 0.1092 -0.1495 39286TIP3 H174432 3.996 1.380 0.536 0.6812 -0.0062 1.0400 39286TIP3 H274433 4.095 1.457 0.620 1.5465 0.7892 -0.6550 39287TIP3 OH274434 9.766 11.688 3.482 -0.0146 0.1847 0.3712 39287TIP3 H174435 9.778 11.776 3.445 -0.4405 -0.2939 -0.9584 39287TIP3 H274436 9.757 11.631 3.406 -0.3910 -0.9241 1.2229 39288TIP3 OH274437 10.107 3.784 12.605 -0.0941 0.0727 -1.0419 39288TIP3 H174438 10.059 3.701 12.604 0.7552 -0.4475 -0.2415 39288TIP3 H274439 10.177 3.770 12.668 0.8313 0.9745 -1.8417 39289TIP3 OH274440 4.469 2.547 8.587 -0.8501 -0.3726 -0.1834 39289TIP3 H174441 4.465 2.629 8.539 -0.3261 -0.5533 -0.5449 39289TIP3 H274442 4.460 2.572 8.679 1.9949 0.4092 -0.0234 39290TIP3 OH274443 4.709 9.184 10.729 -0.1091 -0.5486 -0.2964 39290TIP3 H174444 4.748 9.257 10.681 -1.3112 0.9925 0.9541 39290TIP3 H274445 4.647 9.225 10.790 -0.9259 -2.6275 0.3818 39291TIP3 OH274446 8.324 0.095 1.743 0.0228 0.1745 0.7414 39291TIP3 H174447 8.370 0.170 1.780 1.8470 -0.3187 -0.4042 39291TIP3 H274448 8.359 0.087 1.654 -2.2710 -0.2728 -0.1856 39292TIP3 OH274449 2.472 9.942 13.020 -0.4389 -0.2644 -0.1800 39292TIP3 H174450 2.498 9.961 12.929 0.6093 -0.2819 0.1004 39292TIP3 H274451 2.393 9.889 13.012 -0.5999 0.0964 -1.0766 39293TIP3 OH274452 6.640 1.969 9.263 0.1659 -0.7605 0.8805 39293TIP3 H174453 6.628 1.876 9.241 0.3589 -0.2739 -1.5505 39293TIP3 H274454 6.576 2.014 9.208 0.4917 0.6148 1.6000 39294TIP3 OH274455 9.104 11.753 4.977 0.2895 -0.5815 0.3338 39294TIP3 H174456 9.185 11.714 5.007 -0.5137 -1.9476 0.8018 39294TIP3 H274457 9.055 11.681 4.937 -0.5721 0.2694 -0.1965 39295TIP3 OH274458 3.252 3.440 12.834 0.1625 0.0518 0.6315 39295TIP3 H174459 3.170 3.465 12.792 0.8137 -0.0551 -0.7676 39295TIP3 H274460 3.236 3.354 12.872 -0.9795 0.9158 2.2173 39296TIP3 OH274461 7.108 1.900 1.613 0.0113 0.3721 0.3677 39296TIP3 H174462 7.137 1.920 1.702 -1.9392 2.7046 0.5844 39296TIP3 H274463 7.029 1.848 1.625 -0.2199 0.6323 -0.0095 39297TIP3 OH274464 9.257 3.923 4.942 0.1167 -0.6919 0.2079 39297TIP3 H174465 9.191 3.860 4.912 -0.2451 0.1374 -0.7846 39297TIP3 H274466 9.228 4.007 4.906 1.5422 -0.2610 0.0389 39298TIP3 OH274467 8.540 1.839 3.088 0.2790 0.0945 -0.3153 39298TIP3 H174468 8.567 1.749 3.103 1.3627 0.3196 -0.8177 39298TIP3 H274469 8.596 1.891 3.145 -1.4403 0.3804 1.2149 39299TIP3 OH274470 10.677 11.365 4.061 -0.0185 0.2526 -0.5067 39299TIP3 H174471 10.625 11.411 4.126 -0.5242 -3.5796 2.1705 39299TIP3 H274472 10.619 11.295 4.029 1.6894 -0.7089 -1.6843 39300TIP3 OH274473 1.267 7.330 12.213 -0.7336 -0.2620 0.5002 39300TIP3 H174474 1.240 7.346 12.122 -0.8968 -1.9684 0.2128 39300TIP3 H274475 1.206 7.262 12.244 0.3047 -0.8311 1.3665 39301TIP3 OH274476 7.185 7.469 10.662 -0.6716 0.3652 -0.1482 39301TIP3 H174477 7.201 7.452 10.569 -0.6649 1.3983 -0.3446 39301TIP3 H274478 7.271 7.462 10.703 -0.4083 1.5156 -0.4872 39302TIP3 OH274479 8.134 10.445 11.968 0.8122 -0.4053 0.5746 39302TIP3 H174480 8.116 10.527 12.015 1.4247 -0.1421 0.3579 39302TIP3 H274481 8.105 10.377 12.028 0.3245 -0.0304 0.7718 39303TIP3 OH274482 3.830 8.033 12.791 -0.2874 -0.1718 0.0947 39303TIP3 H174483 3.750 8.030 12.738 0.9484 0.3153 -1.9037 39303TIP3 H274484 3.896 7.990 12.737 1.1597 0.7620 1.0690 39304TIP3 OH274485 0.938 8.393 3.616 0.2790 -0.2100 -0.3939 39304TIP3 H174486 0.844 8.415 3.614 0.9707 3.5644 0.0846 39304TIP3 H274487 0.960 8.374 3.525 -0.8755 -0.7581 -0.5798 39305TIP3 OH274488 11.871 4.274 0.928 -0.1915 0.0483 -0.0181 39305TIP3 H174489 11.883 4.366 0.954 1.3730 -0.6812 2.2244 39305TIP3 H274490 11.842 4.231 1.009 -1.9047 -1.2956 -1.2881 39306TIP3 OH274491 10.502 11.775 3.910 -0.2921 -0.3750 -0.0400 39306TIP3 H174492 10.422 11.826 3.921 -0.7190 -1.2583 1.0906 39306TIP3 H274493 10.525 11.747 3.998 1.6819 0.4528 -0.2313 39307TIP3 OH274494 7.592 5.294 4.706 -0.2655 -0.3517 0.0008 39307TIP3 H174495 7.609 5.340 4.788 0.7596 -1.2169 0.2991 39307TIP3 H274496 7.554 5.360 4.648 0.5533 0.6844 0.6260 39308TIP3 OH274497 4.234 4.920 0.991 0.5006 -0.3840 -0.1632 39308TIP3 H174498 4.227 4.966 0.907 -0.3091 -0.1345 0.0311 39308TIP3 H274499 4.327 4.897 0.998 0.4866 -0.9220 -1.3930 39309TIP3 OH274500 6.401 1.762 3.557 0.0627 0.4981 0.3985 39309TIP3 H174501 6.341 1.810 3.500 0.1583 -0.9398 -0.9775 39309TIP3 H274502 6.486 1.805 3.544 0.4300 -0.7538 -1.8167 39310TIP3 OH274503 7.063 10.144 11.110 0.2955 0.1387 -0.3555 39310TIP3 H174504 7.012 10.217 11.075 0.6722 0.3717 -0.4321 39310TIP3 H274505 7.019 10.066 11.077 -0.1971 0.3266 -0.1505 39311TIP3 OH274506 11.536 10.333 4.253 -0.2117 0.0139 -0.4614 39311TIP3 H174507 11.456 10.302 4.293 -0.8957 1.2008 -0.8476 39311TIP3 H274508 11.579 10.386 4.321 2.3368 -3.7356 1.1823 39312TIP3 OH274509 2.017 2.596 8.800 0.1028 0.3341 -0.1630 39312TIP3 H174510 1.976 2.532 8.858 0.6122 -1.2034 -1.4395 39312TIP3 H274511 2.111 2.584 8.815 0.1961 1.1597 -0.0459 39313TIP3 OH274512 2.516 7.799 3.692 -0.4875 -0.0571 0.0464 39313TIP3 H174513 2.527 7.859 3.619 -2.0577 -0.6425 -0.7286 39313TIP3 H274514 2.568 7.722 3.669 -0.4771 0.0124 -0.1614 39314TIP3 OH274515 8.352 5.551 3.781 -0.0630 -0.2097 -0.1418 39314TIP3 H174516 8.422 5.591 3.832 -0.5266 -0.2188 0.5175 39314TIP3 H274517 8.397 5.495 3.718 0.5186 -1.7898 1.5621 39315TIP3 OH274518 0.694 1.487 10.865 0.4287 -0.9844 -0.2961 39315TIP3 H174519 0.651 1.457 10.945 1.2076 -0.3070 0.3903 39315TIP3 H274520 0.626 1.535 10.817 -0.4729 -2.6602 -0.7925 39316TIP3 OH274521 4.356 10.073 10.064 -0.0395 -0.3677 -0.1225 39316TIP3 H174522 4.418 10.052 9.994 0.2421 0.0956 -0.0179 39316TIP3 H274523 4.409 10.071 10.144 0.0725 1.0135 -0.1401 39317TIP3 OH274524 10.849 1.713 11.714 -0.1776 0.7739 -0.3403 39317TIP3 H174525 10.918 1.710 11.780 0.1817 -1.4570 -0.7462 39317TIP3 H274526 10.785 1.647 11.742 -0.3977 0.3265 -1.8020 39318TIP3 OH274527 3.144 4.186 12.711 0.3721 -0.1133 0.3181 39318TIP3 H174528 3.057 4.222 12.731 -0.9618 -2.0112 -1.6824 39318TIP3 H274529 3.191 4.192 12.794 -1.8666 0.3816 1.6454 39319TIP3 OH274530 9.538 4.168 1.768 -0.4198 0.1668 -0.3622 39319TIP3 H174531 9.614 4.109 1.771 -0.0206 0.5832 -1.6153 39319TIP3 H274532 9.470 4.123 1.818 -0.1791 -1.4652 -1.4252 39320TIP3 OH274533 2.987 7.336 2.878 -0.1865 0.6568 0.0185 39320TIP3 H174534 2.998 7.241 2.879 2.2781 0.8605 0.9356 39320TIP3 H274535 3.034 7.365 2.800 0.0153 1.1708 0.3230 39321TIP3 OH274536 11.525 7.364 2.879 0.2411 -0.7768 -0.4734 39321TIP3 H174537 11.515 7.377 2.785 -1.3028 -0.9019 -0.3455 39321TIP3 H274538 11.620 7.364 2.893 0.4825 0.0253 -1.9081 39322TIP3 OH274539 1.666 5.518 1.033 -0.5811 -0.1562 0.4408 39322TIP3 H174540 1.729 5.502 1.102 -0.2582 -1.2941 -0.0919 39322TIP3 H274541 1.715 5.504 0.952 -1.8210 -2.5808 0.0158 39323TIP3 OH274542 2.446 3.186 11.825 -0.2218 -0.2363 -0.2773 39323TIP3 H174543 2.455 3.118 11.891 0.8737 -1.0578 -1.2405 39323TIP3 H274544 2.507 3.255 11.852 -0.8807 0.1057 0.3637 39324TIP3 OH274545 10.481 10.378 4.028 0.4366 -0.1451 0.0599 39324TIP3 H174546 10.389 10.370 4.054 0.5104 0.3723 0.4756 39324TIP3 H274547 10.479 10.367 3.933 0.0382 -0.9092 0.1441 39325TIP3 OH274548 4.084 7.244 4.015 -0.4171 -0.2496 -0.0365 39325TIP3 H174549 4.077 7.150 3.998 -0.3009 -0.0708 -1.0920 39325TIP3 H274550 4.002 7.280 3.983 -0.3284 0.0592 0.0795 39326TIP3 OH274551 4.699 4.328 3.964 -0.0718 0.0973 0.0274 39326TIP3 H174552 4.671 4.265 3.897 -0.4401 1.4027 -1.1019 39326TIP3 H274553 4.636 4.400 3.956 -1.3110 -0.4767 3.0841 39327TIP3 OH274554 6.541 10.058 1.097 -0.2757 -0.7297 0.0684 39327TIP3 H174555 6.592 10.086 1.021 0.0131 0.2703 0.6087 39327TIP3 H274556 6.605 10.049 1.167 -0.8247 0.5880 0.7667 39328TIP3 OH274557 0.447 8.888 5.232 0.1438 0.3628 0.3991 39328TIP3 H174558 0.499 8.878 5.152 0.1819 2.0859 0.1496 39328TIP3 H274559 0.438 8.800 5.267 -1.0655 -0.6764 -2.2661 39329TIP3 OH274560 8.024 2.827 10.392 -0.1980 -0.2930 -0.3202 39329TIP3 H174561 7.982 2.885 10.456 0.0019 -0.4721 -0.0239 39329TIP3 H274562 8.076 2.886 10.337 -1.3292 0.0088 -1.0956 39330TIP3 OH274563 8.577 0.650 9.381 -0.1032 0.2377 0.0589 39330TIP3 H174564 8.509 0.662 9.314 0.4942 0.2693 -0.5450 39330TIP3 H274565 8.529 0.618 9.458 -1.0426 1.7427 0.1483 39331TIP3 OH274566 9.365 0.815 1.504 -0.1600 0.3779 -0.5502 39331TIP3 H174567 9.458 0.817 1.527 -0.1160 -1.7704 -0.2976 39331TIP3 H274568 9.363 0.825 1.409 0.3850 -0.0252 -0.6068 39332TIP3 OH274569 1.637 10.047 1.852 0.2193 0.2413 -0.1654 39332TIP3 H174570 1.731 10.050 1.871 0.2331 0.2124 -0.2276 39332TIP3 H274571 1.632 10.010 1.763 0.1407 0.0793 -0.0935 39333TIP3 OH274572 10.161 8.527 3.746 0.5214 0.2708 -0.2354 39333TIP3 H174573 10.149 8.614 3.708 0.4660 0.5179 0.3436 39333TIP3 H274574 10.072 8.492 3.753 0.3669 0.8504 1.1079 39334TIP3 OH274575 9.714 5.937 10.482 0.4070 0.0634 0.0390 39334TIP3 H174576 9.777 5.994 10.437 1.9643 -1.4296 0.2340 39334TIP3 H274577 9.716 5.967 10.573 2.6709 -1.4042 0.5616 39335TIP3 OH274578 5.716 1.624 0.802 -0.4917 0.3792 -0.2708 39335TIP3 H174579 5.649 1.575 0.755 -1.4144 0.1744 1.1774 39335TIP3 H274580 5.796 1.613 0.750 -1.0299 -1.3960 -0.7736 39336TIP3 OH274581 2.519 0.089 2.607 -0.2971 -0.0249 -0.2646 39336TIP3 H174582 2.451 0.143 2.568 -0.5991 -0.9616 -1.0736 39336TIP3 H274583 2.516 0.110 2.701 -0.9634 0.7239 -0.4454 39337TIP3 OH274584 5.369 2.571 8.929 -0.6121 0.7853 -0.3791 39337TIP3 H174585 5.315 2.642 8.894 -0.2523 1.9418 1.3082 39337TIP3 H274586 5.307 2.505 8.958 -1.2577 2.2826 1.9395 39338TIP3 OH274587 5.433 10.304 11.437 0.3172 0.0540 0.4222 39338TIP3 H174588 5.420 10.225 11.384 -0.7429 0.2078 0.4396 39338TIP3 H274589 5.491 10.276 11.508 1.5275 -0.2265 -0.6420 39339TIP3 OH274590 1.561 7.692 0.138 0.5513 -0.3606 -0.5990 39339TIP3 H174591 1.643 7.651 0.111 0.9898 0.0834 0.0376 39339TIP3 H274592 1.539 7.651 0.221 -0.0816 -0.7555 -0.9541 39340TIP3 OH274593 4.412 2.368 2.731 0.0703 0.2174 -0.2518 39340TIP3 H174594 4.339 2.308 2.718 0.4530 -0.2164 -0.4290 39340TIP3 H274595 4.414 2.384 2.825 -1.5587 1.9010 -0.4516 39341TIP3 OH274596 2.554 11.038 1.538 0.1064 0.5422 -0.5255 39341TIP3 H174597 2.546 11.104 1.468 -1.2941 1.0281 0.0558 39341TIP3 H274598 2.619 11.074 1.598 -0.2666 1.1647 -0.4825 39342TIP3 OH274599 9.209 10.625 0.188 0.0483 -0.3209 -0.1228 39342TIP3 H174600 9.187 10.535 0.211 0.5573 -0.6210 -0.7704 39342TIP3 H274601 9.125 10.670 0.183 -0.1652 -0.5917 0.8641 39343TIP3 OH274602 5.270 7.960 12.777 -0.2213 0.0009 -0.1066 39343TIP3 H174603 5.363 7.955 12.798 0.2955 -0.5495 -2.3243 39343TIP3 H274604 5.257 7.894 12.710 -2.8068 -1.7801 1.9586 39344TIP3 OH274605 1.219 6.614 2.333 -0.2051 0.2799 -0.6547 39344TIP3 H174606 1.195 6.632 2.424 -1.9682 -2.0076 -0.5756 39344TIP3 H274607 1.308 6.580 2.338 -0.2966 0.1399 0.2204 39345TIP3 OH274608 6.990 0.068 0.530 0.1948 0.1412 0.5871 39345TIP3 H174609 7.035 0.102 0.607 0.7028 -0.9121 0.7745 39345TIP3 H274610 7.057 0.065 0.462 0.3629 -1.1394 0.7796 39346TIP3 OH274611 9.176 2.848 1.128 0.5757 -0.1732 0.1720 39346TIP3 H174612 9.127 2.902 1.066 0.1998 -0.0639 0.5532 39346TIP3 H274613 9.235 2.910 1.172 -0.3633 0.0931 1.1222 39347TIP3 OH274614 2.626 1.786 10.976 -0.5290 0.0300 0.5248 39347TIP3 H174615 2.599 1.723 11.043 0.6879 1.1014 2.1082 39347TIP3 H274616 2.686 1.845 11.022 0.6110 0.6275 -1.6192 39348TIP3 OH274617 9.451 10.320 1.872 -0.4373 0.2295 0.1897 39348TIP3 H174618 9.440 10.230 1.902 0.8268 0.2576 0.8100 39348TIP3 H274619 9.545 10.327 1.854 -0.5864 1.3219 -0.2223 39349TIP3 OH274620 6.703 8.901 3.762 -0.7176 -0.0310 0.5453 39349TIP3 H174621 6.795 8.880 3.776 0.1294 2.5221 -0.6060 39349TIP3 H274622 6.676 8.844 3.690 -0.0129 -0.6848 0.7794 39350TIP3 OH274623 2.337 10.030 9.649 -0.4729 -0.0364 0.3800 39350TIP3 H174624 2.369 9.944 9.675 -1.8093 -0.1309 1.8484 39350TIP3 H274625 2.298 10.015 9.562 0.8578 -0.5056 -0.1620 39351TIP3 OH274626 9.351 0.624 9.994 0.4851 -0.1754 -0.2081 39351TIP3 H174627 9.353 0.530 9.975 0.4342 -0.5118 1.3330 39351TIP3 H274628 9.347 0.666 9.908 3.1619 -1.4942 -1.0867 39352TIP3 OH274629 6.555 9.335 0.293 0.0322 0.3675 0.0265 39352TIP3 H174630 6.610 9.257 0.294 -1.4703 -0.7906 -1.6377 39352TIP3 H274631 6.517 9.337 0.205 -3.1063 0.6726 1.2530 39353TIP3 OH274632 3.723 9.801 12.085 -0.1077 -0.6483 -0.0210 39353TIP3 H174633 3.803 9.763 12.047 -0.3901 -0.5931 -0.6768 39353TIP3 H274634 3.714 9.758 12.169 -1.1255 -3.0371 -1.2611 39354TIP3 OH274635 8.977 4.285 0.677 0.3381 -0.2383 1.2632 39354TIP3 H174636 9.044 4.226 0.712 0.4475 0.0036 1.4600 39354TIP3 H274637 8.976 4.359 0.738 1.0749 0.5528 0.3404 39355TIP3 OH274638 2.389 9.554 10.146 0.3759 -0.1450 -0.2326 39355TIP3 H174639 2.439 9.636 10.150 -1.4090 1.0265 -0.5819 39355TIP3 H274640 2.377 9.538 10.052 0.0343 -0.3827 -0.1486 39356TIP3 OH274641 7.485 11.766 3.351 -0.3477 0.0307 0.4175 39356TIP3 H174642 7.489 11.809 3.265 2.5370 -0.6267 0.1459 39356TIP3 H274643 7.395 11.783 3.381 -1.0122 1.5023 -2.0677 39357TIP3 OH274644 10.046 4.490 3.687 -0.4260 -0.0174 -0.4077 39357TIP3 H174645 9.984 4.528 3.625 -0.4035 -1.1343 -1.1461 39357TIP3 H274646 10.111 4.445 3.632 -1.7519 -3.1662 0.3705 39358TIP3 OH274647 10.483 9.377 10.408 -0.3664 -0.3695 -0.3684 39358TIP3 H174648 10.477 9.407 10.317 0.0838 -2.1231 -1.0181 39358TIP3 H274649 10.565 9.415 10.440 -0.8543 0.8049 -0.4542 39359TIP3 OH274650 7.999 1.351 2.650 -0.2362 0.2616 0.0649 39359TIP3 H174651 8.075 1.380 2.700 -0.5085 2.1780 -0.5613 39359TIP3 H274652 8.029 1.350 2.559 -1.2268 2.1564 -0.3271 39360TIP3 OH274653 10.861 4.864 0.811 -0.1400 0.5266 0.3948 39360TIP3 H174654 10.854 4.932 0.878 1.7247 2.0392 -0.8299 39360TIP3 H274655 10.952 4.834 0.817 -0.1243 0.2218 -1.0005 39361TIP3 OH274656 0.312 5.634 11.618 0.3288 -0.2899 0.1124 39361TIP3 H174657 0.395 5.627 11.663 0.3091 2.6021 0.7803 39361TIP3 H274658 0.331 5.608 11.528 2.0405 0.5562 0.1897 39362TIP3 OH274659 4.411 11.122 1.414 0.6634 0.6212 -0.6513 39362TIP3 H174660 4.382 11.037 1.379 0.9789 0.9894 -1.8342 39362TIP3 H274661 4.390 11.185 1.345 1.1644 1.3976 -0.1075 39363TIP3 OH274662 7.865 9.017 4.434 0.0028 0.0848 -0.0600 39363TIP3 H174663 7.891 9.091 4.379 2.4896 0.7441 1.8287 39363TIP3 H274664 7.915 8.943 4.401 0.9408 0.3148 0.8032 39364TIP3 OH274665 2.266 0.057 4.949 -0.4539 0.2668 -0.3828 39364TIP3 H174666 2.323 -0.015 4.924 0.7477 2.0126 -3.0911 39364TIP3 H274667 2.185 0.015 4.978 1.1228 -2.1913 0.7978 39365TIP3 OH274668 7.197 11.422 2.748 0.3695 0.5065 -0.4003 39365TIP3 H174669 7.125 11.398 2.689 0.8814 2.5846 -1.9792 39365TIP3 H274670 7.161 11.410 2.836 -1.4940 0.3401 -1.1396 39366TIP3 OH274671 4.574 9.964 8.795 0.2798 1.2189 -0.0703 39366TIP3 H174672 4.529 9.880 8.801 0.3527 1.2554 1.3010 39366TIP3 H274673 4.625 9.959 8.714 -0.3632 0.2717 -0.4245 39367TIP3 OH274674 0.089 7.241 1.371 -0.3094 0.5737 -0.1547 39367TIP3 H174675 0.056 7.293 1.444 1.0431 -0.0601 0.9436 39367TIP3 H274676 0.012 7.196 1.337 -0.8405 0.2733 1.3701 39368TIP3 OH274677 1.670 1.108 8.884 0.2922 -0.1786 0.6402 39368TIP3 H174678 1.602 1.136 8.822 -0.5533 -0.1020 1.5765 39368TIP3 H274679 1.721 1.187 8.902 0.6459 -0.2385 -0.0762 39369TIP3 OH274680 7.850 3.971 9.466 0.3067 -0.7390 0.2662 39369TIP3 H174681 7.827 3.982 9.558 1.4202 -0.6342 0.5383 39369TIP3 H274682 7.945 3.979 9.463 0.2804 -0.6510 -0.9064 39370TIP3 OH274683 3.773 7.440 12.649 0.2453 -0.2974 -0.0591 39370TIP3 H174684 3.783 7.390 12.567 0.6987 -0.5621 0.1554 39370TIP3 H274685 3.796 7.378 12.718 0.4561 0.1024 0.2340 39371TIP3 OH274686 8.282 8.061 5.001 -0.4145 0.2683 0.5038 39371TIP3 H174687 8.255 8.150 5.024 0.9857 0.7651 0.3536 39371TIP3 H274688 8.202 8.018 4.972 -1.1347 1.4471 0.6722 39372TIP3 OH274689 5.016 7.687 9.032 0.3133 0.2511 0.4405 39372TIP3 H174690 4.926 7.687 9.000 -0.2320 2.2867 1.7508 39372TIP3 H274691 5.026 7.602 9.077 0.0728 -1.2408 -2.1441 39373TIP3 OH274692 9.689 11.038 8.515 -0.0499 0.3380 -0.5698 39373TIP3 H174693 9.668 10.980 8.442 -2.1240 2.2337 -1.6086 39373TIP3 H274694 9.771 11.079 8.489 0.9059 -1.2999 -0.2889 39374TIP3 OH274695 7.142 9.108 11.386 0.0792 -0.3317 -0.0565 39374TIP3 H174696 7.094 9.190 11.387 -0.5662 -0.6533 -1.4949 39374TIP3 H274697 7.074 9.041 11.376 0.4756 -1.1844 2.2534 39375TIP3 OH274698 6.074 10.486 10.274 0.5621 0.5501 0.4633 39375TIP3 H174699 6.115 10.529 10.349 0.3897 0.6402 0.5055 39375TIP3 H274700 6.147 10.466 10.215 0.8020 -0.2368 1.0053 39376TIP3 OH274701 1.769 8.910 3.236 -0.0575 0.5664 0.0530 39376TIP3 H174702 1.723 8.910 3.153 1.6741 1.3905 -0.9639 39376TIP3 H274703 1.794 9.002 3.250 2.5029 -0.0172 -0.2217 39377TIP3 OH274704 4.518 3.772 2.270 0.0310 -0.9421 0.1928 39377TIP3 H174705 4.580 3.701 2.286 0.0101 -1.1646 -0.6620 39377TIP3 H274706 4.545 3.810 2.187 0.0466 0.0731 0.6424 39378TIP3 OH274707 7.868 8.060 11.430 0.1641 -0.0054 0.2021 39378TIP3 H174708 7.785 8.061 11.479 0.0908 -1.1726 0.1123 39378TIP3 H274709 7.927 8.113 11.483 0.4548 -2.2086 2.2494 39379TIP3 OH274710 9.989 2.188 0.745 0.6614 0.0325 -0.2710 39379TIP3 H174711 10.010 2.098 0.771 -1.0936 -0.7840 -1.4799 39379TIP3 H274712 9.913 2.211 0.799 0.0445 0.1325 -1.1534 39380TIP3 OH274713 1.641 0.604 9.479 -0.3014 0.3901 -0.3793 39380TIP3 H174714 1.680 0.667 9.539 0.7489 -0.1091 -0.5099 39380TIP3 H274715 1.583 0.656 9.424 -0.3679 1.0430 0.2892 39381TIP3 OH274716 6.105 3.141 4.199 -0.1671 0.2880 -1.0185 39381TIP3 H174717 6.161 3.161 4.274 0.7879 -0.3834 -1.5434 39381TIP3 H274718 6.079 3.050 4.213 -0.5971 0.3919 -1.1282 39382TIP3 OH274719 10.182 4.346 11.699 0.0700 -0.0896 -0.2121 39382TIP3 H174720 10.200 4.339 11.605 -0.6857 -1.6655 -0.2767 39382TIP3 H274721 10.108 4.287 11.713 -0.4781 0.8779 1.2145 39383TIP3 OH274722 8.922 7.106 1.035 -0.1389 -0.4882 -0.0151 39383TIP3 H174723 8.864 7.173 0.997 -0.6594 -0.7189 0.3560 39383TIP3 H274724 8.874 7.024 1.022 -0.1140 -0.6255 0.7310 39384TIP3 OH274725 5.933 0.305 9.509 -0.3630 -0.0948 0.3542 39384TIP3 H174726 5.914 0.216 9.537 -0.2682 -0.2594 -0.1032 39384TIP3 H274727 6.017 0.298 9.464 -0.4588 0.1919 0.1307 39385TIP3 OH274728 0.257 4.189 1.310 -0.8058 -0.5476 -0.1786 39385TIP3 H174729 0.182 4.237 1.276 0.4255 0.1927 -2.0184 39385TIP3 H274730 0.316 4.257 1.343 1.0915 -0.5908 -3.0694 39386TIP3 OH274731 1.137 11.621 0.323 0.0395 -0.3431 0.0159 39386TIP3 H174732 1.210 11.598 0.266 -0.2632 1.5719 -1.2425 39386TIP3 H274733 1.066 11.646 0.263 -0.1176 2.2602 1.1519 39387TIP3 OH274734 1.657 2.494 12.875 0.3233 0.2916 0.0627 39387TIP3 H174735 1.574 2.449 12.886 0.3375 0.0035 -0.9455 39387TIP3 H274736 1.638 2.567 12.815 0.6983 0.4962 0.1845 39388TIP3 OH274737 6.334 1.678 11.321 -0.0152 0.2853 0.1396 39388TIP3 H174738 6.411 1.713 11.367 0.1220 -1.1989 1.0884 39388TIP3 H274739 6.290 1.624 11.386 -0.0484 -1.5571 -1.3490 39389TIP3 OH274740 2.024 0.140 4.570 0.1779 0.3174 -0.7707 39389TIP3 H174741 2.080 0.211 4.601 0.0577 0.7641 -1.5636 39389TIP3 H274742 1.941 0.182 4.548 -1.0943 -0.5607 1.9128 39390TIP3 OH274743 0.117 3.090 9.175 0.1734 0.1670 -0.3966 39390TIP3 H174744 0.164 3.068 9.095 0.1639 0.1908 -0.4089 39390TIP3 H274745 0.179 3.073 9.245 -0.5770 -2.2339 -0.2079 39391TIP3 OH274746 4.033 1.105 3.945 0.2581 0.0448 0.1111 39391TIP3 H174747 4.050 1.199 3.956 1.3996 -0.0615 -0.5533 39391TIP3 H274748 3.973 1.099 3.871 1.9326 0.1780 -1.3280 39392TIP3 OH274749 1.364 6.331 1.805 -0.4782 -0.2590 0.0751 39392TIP3 H174750 1.384 6.239 1.821 0.0007 0.1019 1.7985 39392TIP3 H274751 1.346 6.367 1.892 1.2405 1.6959 -0.2937 39393TIP3 OH274752 1.044 3.167 9.715 -0.5062 0.3052 -0.5925 39393TIP3 H174753 1.046 3.097 9.649 -0.8261 -0.8856 0.6115 39393TIP3 H274754 1.061 3.122 9.798 -1.0112 1.6251 0.2561 39394TIP3 OH274755 7.459 5.121 1.400 -0.1982 0.0491 -0.0013 39394TIP3 H174756 7.396 5.192 1.409 0.8255 1.1865 -1.3597 39394TIP3 H274757 7.406 5.041 1.398 -1.4115 0.8056 0.9206 39395TIP3 OH274758 0.386 9.863 0.842 0.2336 0.2469 0.2400 39395TIP3 H174759 0.297 9.833 0.860 -0.2902 -0.4217 -2.9291 39395TIP3 H274760 0.384 9.957 0.862 -0.9342 0.0832 0.9727 39396TIP3 OH274761 1.718 7.187 1.919 -0.1288 0.4972 -0.3464 39396TIP3 H174762 1.675 7.248 1.859 3.5961 0.3109 -3.5309 39396TIP3 H274763 1.805 7.223 1.932 0.0656 -0.8339 3.1408 39397TIP3 OH274764 0.269 1.596 0.061 0.0508 0.8143 -0.2380 39397TIP3 H174765 0.268 1.554 -0.025 -0.5450 2.4160 -1.0389 39397TIP3 H274766 0.362 1.600 0.085 0.0976 -1.6867 0.2769 39398TIP3 OH274767 0.242 3.917 11.445 -0.4761 0.0484 -0.4469 39398TIP3 H174768 0.257 3.904 11.539 -1.2812 -1.0066 -0.4566 39398TIP3 H274769 0.321 3.964 11.415 -0.2634 0.5032 0.7645 39399TIP3 OH274770 1.881 4.969 2.101 -0.2552 0.2102 -0.4320 39399TIP3 H174771 1.955 4.989 2.160 0.3064 -1.6883 -0.4029 39399TIP3 H274772 1.804 5.004 2.146 0.7001 3.5341 -1.1298 39400TIP3 OH274773 2.017 1.325 1.467 -0.0484 -0.2860 -0.5879 39400TIP3 H174774 2.104 1.284 1.468 -0.3501 -0.9435 0.2367 39400TIP3 H274775 2.013 1.370 1.383 1.5176 0.7059 -0.1671 39401TIP3 OH274776 2.920 2.254 11.948 0.0927 -0.1469 -0.3797 39401TIP3 H174777 2.930 2.284 11.858 0.8898 0.7446 -0.0050 39401TIP3 H274778 2.988 2.300 11.997 0.2502 -1.2964 0.5250 39402TIP3 OH274779 8.484 10.460 2.585 0.6286 0.3990 -0.5277 39402TIP3 H174780 8.528 10.527 2.532 -0.2094 1.2344 -0.2009 39402TIP3 H274781 8.519 10.377 2.553 1.7984 0.9912 -0.8465 39403TIP3 OH274782 8.663 2.728 11.777 0.2556 -0.0736 0.7220 39403TIP3 H174783 8.753 2.752 11.752 -0.5613 2.1282 -0.3927 39403TIP3 H274784 8.609 2.798 11.740 -1.9228 -1.2582 1.5104 39404TIP3 OH274785 8.093 6.943 9.970 0.0362 -0.0617 0.0015 39404TIP3 H174786 8.142 6.864 9.992 -0.2436 -0.0702 0.6023 39404TIP3 H274787 8.121 6.964 9.881 1.1326 -0.0712 0.3216 39405TIP3 OH274788 8.997 4.020 9.315 -0.1074 0.9569 -0.8040 39405TIP3 H174789 8.924 3.960 9.331 0.1205 1.1330 1.1220 39405TIP3 H274790 9.047 4.019 9.396 0.8921 2.4027 -1.3676 39406TIP3 OH274791 4.729 11.633 11.164 -0.3801 0.0812 -0.1278 39406TIP3 H174792 4.753 11.541 11.179 -1.6453 -0.4277 -1.0051 39406TIP3 H274793 4.794 11.683 11.213 -0.7826 -1.3072 1.9753 39407TIP3 OH274794 8.828 3.153 11.487 -0.1301 0.0043 -0.0486 39407TIP3 H174795 8.900 3.202 11.525 -0.0772 -1.1294 1.3839 39407TIP3 H274796 8.862 3.065 11.474 -1.4119 -0.7218 1.2551 39408TIP3 OH274797 11.516 10.140 2.841 0.3928 0.3441 -0.5819 39408TIP3 H174798 11.584 10.196 2.805 -0.9063 0.9062 -2.3215 39408TIP3 H274799 11.520 10.060 2.788 -0.0128 0.2153 -0.4269 39409TIP3 OH274800 8.421 5.158 9.977 -0.5100 -0.1178 0.0961 39409TIP3 H174801 8.381 5.163 9.891 -0.2699 -0.1992 -0.0223 39409TIP3 H274802 8.394 5.074 10.012 -2.5525 0.8863 1.0835 39410TIP3 OH274803 7.541 9.898 11.404 -0.1572 0.1037 -0.1802 39410TIP3 H174804 7.631 9.899 11.437 0.0480 0.6224 -0.7342 39410TIP3 H274805 7.507 9.985 11.422 -1.4828 -0.8615 2.4401 39411TIP3 OH274806 4.679 11.147 3.291 -0.0488 -0.6253 -0.1308 39411TIP3 H174807 4.678 11.227 3.240 0.3539 -1.1668 -1.0138 39411TIP3 H274808 4.612 11.160 3.359 0.2357 0.5654 -0.0634 39412TIP3 OH274809 1.471 4.482 13.005 0.2353 0.4731 0.2349 39412TIP3 H174810 1.461 4.575 12.984 -0.2565 1.2952 3.6128 39412TIP3 H274811 1.413 4.437 12.944 1.1045 2.2398 -2.0367 39413TIP3 OH274812 1.415 3.249 10.237 0.0197 -0.2900 -0.1323 39413TIP3 H174813 1.387 3.337 10.262 0.1583 -0.5089 0.8332 39413TIP3 H274814 1.399 3.196 10.315 0.7382 -0.9395 -0.4189 39414TIP3 OH274815 5.480 9.258 0.787 -0.3656 0.0763 -0.2556 39414TIP3 H174816 5.454 9.210 0.866 -0.3739 -0.5541 -0.6373 39414TIP3 H274817 5.420 9.228 0.719 -1.4140 1.8229 -0.1484 39415TIP3 OH274818 1.065 5.615 1.329 -0.2236 -0.3300 -0.3357 39415TIP3 H174819 1.153 5.636 1.361 -0.6991 1.7349 -0.2215 39415TIP3 H274820 1.019 5.580 1.406 -0.3515 1.4486 0.4738 39416TIP3 OH274821 9.167 8.029 1.281 0.3596 0.1001 0.7063 39416TIP3 H174822 9.182 8.118 1.312 2.2174 0.6662 -1.4956 39416TIP3 H274823 9.238 7.977 1.320 -0.3471 -0.3141 1.4756 39417TIP3 OH274824 10.395 8.129 4.551 0.1781 -0.2321 -0.6595 39417TIP3 H174825 10.416 8.102 4.461 -0.4424 -0.9836 -0.5889 39417TIP3 H274826 10.480 8.138 4.594 0.6025 2.2124 -1.8884 39418TIP3 OH274827 8.140 3.044 11.244 -0.5126 -0.7647 -0.7321 39418TIP3 H174828 8.186 2.967 11.211 1.2425 0.3152 -0.9132 39418TIP3 H274829 8.148 3.108 11.173 0.5001 0.5135 0.4893 39419TIP3 OH274830 9.516 6.006 11.568 -0.1614 0.9481 0.6538 39419TIP3 H174831 9.548 5.923 11.604 1.6892 2.4308 2.8014 39419TIP3 H274832 9.488 5.985 11.479 0.5834 -1.8824 0.9852 39420TIP3 OH274833 4.345 9.599 12.557 -0.3388 -0.0081 -0.1097 39420TIP3 H174834 4.256 9.632 12.570 -1.1490 -2.3601 0.8767 39420TIP3 H274835 4.373 9.637 12.473 -0.9847 3.2919 1.0232 39421TIP3 OH274836 6.771 5.627 10.150 -0.5497 -0.2229 -0.2652 39421TIP3 H174837 6.700 5.663 10.203 -0.9033 -2.1397 0.6667 39421TIP3 H274838 6.728 5.573 10.084 -0.0085 0.1119 -0.9090 39422TIP3 OH274839 7.686 2.378 9.541 0.2380 -0.1139 -0.3201 39422TIP3 H174840 7.631 2.324 9.598 1.4948 -1.5607 -0.4155 39422TIP3 H274841 7.710 2.321 9.468 1.5465 0.5743 -0.4679 39423TIP3 OH274842 10.545 1.672 -0.021 0.1516 0.3248 0.2588 39423TIP3 H174843 10.546 1.759 0.018 -1.0856 0.1662 0.6814 39423TIP3 H274844 10.616 1.625 0.023 -0.2833 0.5953 1.2551 39424TIP3 OH274845 10.488 11.206 12.948 0.0258 0.3147 0.2149 39424TIP3 H174846 10.476 11.210 13.043 1.8389 0.3392 0.4751 39424TIP3 H274847 10.495 11.298 12.921 0.6581 0.2691 0.2231 39425TIP3 OH274848 5.938 4.219 8.622 0.1775 -0.2206 -0.3199 39425TIP3 H174849 5.887 4.175 8.690 2.6041 -2.0047 0.4936 39425TIP3 H274850 5.888 4.205 8.542 -1.0102 -1.1526 0.5376 39426TIP3 OH274851 3.910 2.124 1.593 0.3009 -0.2831 0.3438 39426TIP3 H174852 3.824 2.128 1.636 0.2545 -0.7643 0.3032 39426TIP3 H274853 3.971 2.158 1.658 0.2581 -1.1923 0.8711 39427TIP3 OH274854 3.928 7.898 10.627 -0.0439 -0.6683 -0.5101 39427TIP3 H174855 3.857 7.835 10.640 0.2891 -0.7647 1.0668 39427TIP3 H274856 4.008 7.847 10.638 0.2323 -0.0942 0.2628 39428TIP3 OH274857 2.410 2.947 12.390 0.5112 0.0784 -0.0449 39428TIP3 H174858 2.332 2.959 12.442 -0.3320 1.2175 -1.4913 39428TIP3 H274859 2.469 3.017 12.418 0.5063 0.0072 0.1448 39429TIP3 OH274860 7.687 9.143 10.894 -0.0355 0.0550 -0.2102 39429TIP3 H174861 7.681 9.049 10.877 -1.0557 0.1068 -0.1770 39429TIP3 H274862 7.769 9.170 10.853 -0.0615 -0.7265 -0.7816 39430TIP3 OH274863 10.182 8.517 9.721 0.1343 -0.4457 0.6614 39430TIP3 H174864 10.214 8.520 9.811 0.0010 0.8861 0.6799 39430TIP3 H274865 10.220 8.437 9.684 0.6260 -0.7148 1.7312 39431TIP3 OH274866 3.881 5.930 9.275 0.5260 0.0717 0.1419 39431TIP3 H174867 3.868 5.840 9.243 1.2333 -1.0817 2.7682 39431TIP3 H274868 3.796 5.955 9.310 0.4504 0.2455 -0.1643 39432TIP3 OH274869 10.729 3.286 10.864 -0.0240 -0.0044 0.3754 39432TIP3 H174870 10.708 3.372 10.900 3.4464 1.4694 -0.6980 39432TIP3 H274871 10.763 3.237 10.938 -1.1758 -0.1677 0.8140 39433TIP3 OH274872 3.482 0.008 0.213 0.3513 -0.2925 0.4053 39433TIP3 H174873 3.485 0.059 0.294 0.0665 0.9915 -0.3608 39433TIP3 H274874 3.523 0.064 0.147 -1.4080 -0.3229 -0.8213 39434TIP3 OH274875 2.822 11.892 11.482 0.4857 -0.5607 -0.2639 39434TIP3 H174876 2.750 11.913 11.542 1.1063 -0.4087 0.4528 39434TIP3 H274877 2.780 11.849 11.408 -0.3061 -0.7820 0.2974 39435TIP3 OH274878 10.551 3.296 12.361 0.0333 -0.2361 -1.0955 39435TIP3 H174879 10.644 3.277 12.366 0.0890 0.0581 -0.9929 39435TIP3 H274880 10.538 3.372 12.419 -0.6965 -1.7935 0.8950 39436TIP3 OH274881 8.671 8.718 3.655 -0.5144 -0.0403 -0.8045 39436TIP3 H174882 8.583 8.744 3.683 -0.6503 1.6891 -2.5672 39436TIP3 H274883 8.717 8.697 3.736 -2.0166 0.7689 0.3202 39437TIP3 OH274884 6.458 7.095 1.420 -0.5521 -0.1360 0.0589 39437TIP3 H174885 6.407 7.065 1.345 0.5833 0.0178 -0.7962 39437TIP3 H274886 6.546 7.110 1.385 -0.3134 1.1668 1.1520 39438TIP3 OH274887 7.370 8.301 4.510 -0.2659 0.1935 -0.2921 39438TIP3 H174888 7.413 8.312 4.595 -0.2750 -2.2640 0.1019 39438TIP3 H274889 7.276 8.298 4.530 -0.2896 0.0076 -0.4216 39439TIP3 OH274890 1.011 6.424 3.945 -0.1875 -1.0721 -0.1045 39439TIP3 H174891 0.978 6.384 3.865 -1.8823 2.5137 -1.4145 39439TIP3 H274892 0.934 6.434 4.001 0.0654 0.6144 -0.0041 39440TIP3 OH274893 8.526 4.400 9.722 0.2873 0.1859 0.0676 39440TIP3 H174894 8.585 4.376 9.651 1.1269 2.8603 -0.2552 39440TIP3 H274895 8.516 4.495 9.714 -0.3459 0.4585 2.9532 39441TIP3 OH274896 2.029 6.584 9.760 -0.0475 -0.1368 0.2793 39441TIP3 H174897 1.993 6.529 9.690 0.7386 -0.1831 -0.1047 39441TIP3 H274898 2.042 6.523 9.833 0.9115 -0.5138 -0.1772 39442TIP3 OH274899 4.927 1.784 4.125 0.0495 -0.4146 -0.3536 39442TIP3 H174900 5.005 1.729 4.118 -0.2904 -0.9016 -0.3587 39442TIP3 H274901 4.953 1.868 4.087 1.2675 0.1800 1.6311 39443TIP3 OH274902 1.573 3.506 2.428 -0.3999 -0.0156 -0.0405 39443TIP3 H174903 1.478 3.511 2.414 -0.5908 -2.7965 -0.3770 39443TIP3 H274904 1.609 3.492 2.340 0.3734 1.3553 0.0466 39444TIP3 OH274905 1.506 10.715 2.886 0.0361 0.0714 0.0326 39444TIP3 H174906 1.547 10.644 2.837 -1.1477 -0.5203 -0.1530 39444TIP3 H274907 1.503 10.788 2.825 1.9307 0.5565 0.4599 39445TIP3 OH274908 3.154 9.557 2.020 0.0091 0.4391 0.1612 39445TIP3 H174909 3.135 9.651 2.025 2.4360 0.9937 0.2436 39445TIP3 H274910 3.121 9.531 1.934 1.3389 1.9628 -0.8914 39446TIP3 OH274911 1.812 4.371 4.150 0.0625 -0.1408 0.5028 39446TIP3 H174912 1.804 4.457 4.191 0.0558 -0.3231 0.8897 39446TIP3 H274913 1.871 4.322 4.208 1.9487 0.3334 -0.9245 39447TIP3 OH274914 4.252 1.559 9.819 0.4093 0.3774 0.5674 39447TIP3 H174915 4.207 1.623 9.874 2.5275 0.5419 2.2707 39447TIP3 H274916 4.303 1.612 9.757 -0.1807 0.2433 -0.0417 39448TIP3 OH274917 10.637 2.191 0.324 0.1516 0.3678 0.6883 39448TIP3 H174918 10.636 2.250 0.399 1.0772 -0.5401 1.4414 39448TIP3 H274919 10.571 2.227 0.265 -1.3194 0.5198 2.3586 39449TIP3 OH274920 4.667 0.518 2.084 -0.2492 0.7782 -0.5506 39449TIP3 H174921 4.690 0.504 2.176 -1.6786 0.9908 -0.1363 39449TIP3 H274922 4.580 0.480 2.075 -0.2441 1.0117 -1.7525 39450TIP3 OH274923 9.010 5.273 9.777 -0.2038 -0.3060 -0.6923 39450TIP3 H174924 9.057 5.253 9.858 -0.3606 -0.0619 -0.5391 39450TIP3 H274925 8.918 5.276 9.802 -0.4114 -1.7475 -1.1810 39451TIP3 OH274926 4.867 4.667 4.021 -0.2332 -0.1435 0.1689 39451TIP3 H174927 4.920 4.589 4.000 0.9307 0.6767 -0.0305 39451TIP3 H274928 4.821 4.643 4.102 0.8320 -0.7114 0.6300 39452TIP3 OH274929 3.908 1.013 2.124 0.1838 0.1297 0.5261 39452TIP3 H174930 3.833 0.957 2.143 1.3733 -1.1934 1.5284 39452TIP3 H274931 3.920 1.006 2.030 -2.4491 2.4092 -0.1105 39453TIP3 OH274932 3.140 2.747 12.133 0.0861 -0.0810 -0.1890 39453TIP3 H174933 3.064 2.766 12.078 0.1472 0.0944 -0.2132 39453TIP3 H274934 3.171 2.662 12.102 2.4617 1.6529 -3.1119 39454TIP3 OH274935 11.727 2.767 9.354 0.2412 0.5738 0.0609 39454TIP3 H174936 11.697 2.757 9.264 1.6260 1.9367 -0.6039 39454TIP3 H274937 11.759 2.681 9.379 -0.3455 0.1341 -0.6771 39455TIP3 OH274938 0.718 8.339 0.572 0.2745 -0.0114 -0.3030 39455TIP3 H174939 0.753 8.273 0.631 -1.4004 -0.6926 -0.0431 39455TIP3 H274940 0.714 8.419 0.624 -1.0080 -0.5605 0.4816 39456TIP3 OH274941 8.461 1.576 2.799 0.4043 0.4970 -0.0705 39456TIP3 H174942 8.415 1.606 2.878 2.0053 0.7875 0.8145 39456TIP3 H274943 8.507 1.497 2.827 -0.0122 -0.1219 -1.0891 39457TIP3 OH274944 5.564 10.929 9.813 -0.2733 0.5909 -0.4956 39457TIP3 H174945 5.639 10.916 9.871 -1.1534 0.7079 0.7355 39457TIP3 H274946 5.518 10.845 9.813 0.1153 0.3657 -1.6498 39458TIP3 OH274947 2.762 9.686 11.929 -0.7077 -0.6358 0.6226 39458TIP3 H174948 2.769 9.617 11.862 0.7588 0.2897 -0.2126 39458TIP3 H274949 2.769 9.639 12.012 2.9562 -1.3559 0.0855 39459TIP3 OH274950 11.522 5.622 9.604 0.2180 0.4109 0.2363 39459TIP3 H174951 11.535 5.581 9.518 -0.6197 0.7520 -0.0637 39459TIP3 H274952 11.522 5.716 9.586 -3.1977 0.5070 0.0328 39460TIP3 OH274953 11.515 7.075 0.594 0.0643 0.2840 -0.2548 39460TIP3 H174954 11.601 7.094 0.558 0.3113 0.0347 0.1909 39460TIP3 H274955 11.511 7.124 0.676 -0.4778 0.8168 -0.5996 39461TIP3 OH274956 9.741 6.907 1.001 0.6690 0.3934 0.4305 39461TIP3 H174957 9.710 6.824 1.040 3.2342 -0.5370 0.6688 39461TIP3 H274958 9.700 6.975 1.055 -0.4410 -0.7450 1.0800 39462TIP3 OH274959 9.908 10.045 9.820 -0.2069 0.0665 -0.3903 39462TIP3 H174960 9.840 10.048 9.887 -1.0515 0.3081 -1.2377 39462TIP3 H274961 9.861 10.060 9.738 0.1871 -3.7619 -1.5142 39463TIP3 OH274962 0.275 11.731 0.153 0.3732 0.5805 0.6595 39463TIP3 H174963 0.342 11.680 0.108 0.5072 3.2273 -2.4889 39463TIP3 H274964 0.194 11.682 0.139 1.0977 -1.0081 1.7343 39464TIP3 OH274965 11.832 9.787 3.884 -0.1258 -0.2002 -0.3322 39464TIP3 H174966 11.856 9.696 3.868 1.0758 -0.1059 0.7958 39464TIP3 H274967 11.810 9.821 3.797 0.7561 -1.1777 -0.9646 39465TIP3 OH274968 7.117 11.629 1.125 -0.5202 0.7646 -0.5429 39465TIP3 H174969 7.195 11.676 1.098 0.2913 -0.0594 0.2962 39465TIP3 H274970 7.045 11.674 1.081 0.2100 2.7669 0.2068 39466TIP3 OH274971 0.186 7.326 9.716 -0.3204 0.3509 -0.3758 39466TIP3 H174972 0.107 7.380 9.717 0.2306 1.2241 1.4013 39466TIP3 H274973 0.160 7.245 9.671 -1.8809 1.0725 -0.8376 39467TIP3 OH274974 5.324 8.982 10.611 -0.1469 -0.3510 0.3690 39467TIP3 H174975 5.302 8.917 10.543 -0.5752 0.4145 -0.2437 39467TIP3 H274976 5.246 9.038 10.615 1.2024 1.7817 -1.0648 39468TIP3 OH274977 7.884 2.596 0.975 -0.1586 -0.2332 -0.7190 39468TIP3 H174978 7.881 2.671 0.916 1.1491 2.2411 2.0795 39468TIP3 H274979 7.837 2.527 0.928 -0.9832 2.1180 -3.7094 39469TIP3 OH274980 2.941 1.819 2.102 -0.4852 -0.2241 -0.2089 39469TIP3 H174981 2.963 1.726 2.094 -2.4050 -0.8275 0.7885 39469TIP3 H274982 2.998 1.863 2.040 0.8764 -2.0019 -0.2934 39470TIP3 OH274983 5.653 1.127 11.532 -0.0274 0.1299 0.2406 39470TIP3 H174984 5.592 1.109 11.603 -0.6377 -2.8039 -0.8745 39470TIP3 H274985 5.728 1.070 11.550 0.0934 -0.1735 -1.0880 39471TIP3 OH274986 9.627 7.353 2.240 -0.2443 -0.3454 0.5773 39471TIP3 H174987 9.705 7.364 2.293 0.6149 1.3425 -0.9418 39471TIP3 H274988 9.629 7.426 2.178 -0.8193 -2.5109 -2.2149 39472TIP3 OH274989 3.882 11.370 2.807 -0.0046 0.6090 0.4052 39472TIP3 H174990 3.845 11.283 2.820 1.1238 0.2278 1.2850 39472TIP3 H274991 3.976 11.359 2.824 0.2530 1.8832 -0.0321 39473TIP3 OH274992 11.075 3.938 10.563 0.0595 -0.9611 -0.5483 39473TIP3 H174993 11.024 4.005 10.516 -0.5141 0.3471 1.8051 39473TIP3 H274994 11.045 3.855 10.526 -1.8940 -0.0923 -1.0415 39474TIP3 OH274995 3.203 8.769 4.023 -0.4999 0.0771 0.5074 39474TIP3 H174996 3.277 8.742 4.076 -0.2828 2.3396 1.4786 39474TIP3 H274997 3.181 8.857 4.055 -3.5346 -0.4586 0.1954 39475TIP3 OH274998 3.160 1.966 12.018 -0.2285 -0.1076 0.1655 39475TIP3 H174999 3.196 2.030 11.956 -2.6602 0.4567 -0.8048 39475TIP3 H275000 3.231 1.904 12.032 1.7599 1.9812 0.0167 39476TIP3 OH275001 7.146 5.870 3.307 -0.2434 -0.4775 -0.1334 39476TIP3 H175002 7.225 5.925 3.302 -0.0721 -0.7490 -0.4415 39476TIP3 H275003 7.095 5.908 3.378 -0.7890 0.9758 -1.2354 39477TIP3 OH275004 9.331 0.992 2.538 -0.0024 0.0554 -0.4378 39477TIP3 H175005 9.293 0.989 2.450 0.7505 -0.9621 -0.7468 39477TIP3 H275006 9.315 0.904 2.573 1.1481 -0.0618 -0.1847 39478TIP3 OH275007 6.742 7.033 10.766 -0.4989 -0.4458 -0.1733 39478TIP3 H175008 6.808 7.096 10.796 2.8577 -3.3528 -0.8728 39478TIP3 H275009 6.705 6.997 10.846 -0.1273 0.1546 0.2752 39479TIP3 OH275010 6.397 4.172 0.410 -0.6453 0.1172 -0.1699 39479TIP3 H175011 6.477 4.219 0.432 -0.7159 -0.1197 0.6196 39479TIP3 H275012 6.328 4.220 0.456 -0.8154 -0.3063 0.0207 39480TIP3 OH275013 2.927 7.808 2.223 -0.2314 -1.0309 0.3614 39480TIP3 H175014 2.929 7.887 2.276 0.5031 -0.3639 -0.6106 39480TIP3 H275015 2.866 7.750 2.268 -1.9798 0.6676 0.2956 39481TIP3 OH275016 8.674 4.481 1.033 0.8148 -0.3134 -0.1352 39481TIP3 H175017 8.701 4.481 1.125 1.5254 -1.4185 -0.3356 39481TIP3 H275018 8.749 4.515 0.985 1.3302 -1.9389 -0.5337 39482TIP3 OH275019 5.530 11.778 1.189 -0.6915 -0.0974 -0.8504 39482TIP3 H175020 5.520 11.712 1.258 1.4576 0.3751 -0.0007 39482TIP3 H275021 5.614 11.758 1.148 0.1387 2.1532 -0.4388 39483TIP3 OH275022 6.738 1.511 1.611 0.0553 -0.0445 -0.1607 39483TIP3 H175023 6.740 1.452 1.535 0.4240 -0.4685 0.1683 39483TIP3 H275024 6.651 1.500 1.648 -0.5294 1.0036 -1.1580 39484TIP3 OH275025 1.168 9.020 4.255 0.2928 -0.0114 0.4448 39484TIP3 H175026 1.191 8.934 4.220 0.1418 -0.0521 0.4425 39484TIP3 H275027 1.123 9.064 4.183 0.1580 -0.0216 0.5210 39485TIP3 OH275028 7.286 3.998 2.911 0.3933 -0.2756 0.3590 39485TIP3 H175029 7.242 3.963 2.989 -1.6599 2.1880 0.4208 39485TIP3 H275030 7.283 3.926 2.848 -1.5568 -1.0113 1.2234 39486TIP3 OH275031 8.220 3.594 0.467 -0.2459 0.3892 0.3060 39486TIP3 H175032 8.211 3.667 0.407 0.5007 0.5388 0.3603 39486TIP3 H275033 8.315 3.580 0.473 -0.3995 -1.1243 -0.3620 39487TIP3 OH275034 2.709 4.289 10.093 -0.5138 -0.2041 -0.0826 39487TIP3 H175035 2.762 4.210 10.080 0.7451 0.4428 0.8571 39487TIP3 H275036 2.732 4.344 10.018 1.0927 0.5346 0.8872 39488TIP3 OH275037 8.609 1.144 1.662 -0.1995 -0.4253 0.6811 39488TIP3 H175038 8.609 1.052 1.635 1.8500 -0.2713 -0.0060 39488TIP3 H275039 8.693 1.179 1.631 0.2223 1.0240 3.0988 39489TIP3 OH275040 5.981 8.403 9.770 0.3499 -0.3767 -0.2844 39489TIP3 H175041 5.992 8.345 9.846 1.5866 -1.6638 -1.3905 39489TIP3 H275042 5.911 8.363 9.719 -2.0729 1.6895 1.1669 39490TIP3 OH275043 3.858 7.649 3.218 0.2201 -0.4179 0.7635 39490TIP3 H175044 3.851 7.741 3.241 -0.8221 -0.1956 -0.3251 39490TIP3 H275045 3.936 7.618 3.264 -0.0516 0.7110 2.0452 39491TIP3 OH275046 8.618 0.095 3.932 0.2190 -0.1839 -0.0554 39491TIP3 H175047 8.655 0.183 3.928 -0.9106 0.4129 1.4960 39491TIP3 H275048 8.567 0.086 3.852 -0.1055 0.8007 0.0326 39492TIP3 OH275049 10.815 2.104 2.017 0.2459 -0.2309 0.3309 39492TIP3 H175050 10.799 2.048 2.093 0.5275 -0.3891 0.2763 39492TIP3 H275051 10.848 2.044 1.950 -1.4221 -0.3732 -0.4340 39493TIP3 OH275052 11.444 1.450 2.386 0.2830 0.6107 -0.0904 39493TIP3 H175053 11.538 1.442 2.370 -0.0248 0.9857 -2.4899 39493TIP3 H275054 11.404 1.438 2.299 -1.9425 -0.2749 0.9823 39494TIP3 OH275055 2.951 11.264 8.734 -0.1444 0.6452 0.1031 39494TIP3 H175056 2.929 11.267 8.641 -1.2276 -1.3762 0.2348 39494TIP3 H275057 2.916 11.346 8.769 -1.2563 0.6754 -0.9872 39495TIP3 OH275058 5.971 5.416 10.068 0.8607 0.6790 0.6800 39495TIP3 H175059 5.921 5.336 10.076 -0.0258 0.9651 -1.5729 39495TIP3 H275060 5.954 5.463 10.151 -1.0195 -0.0978 0.7762 39496TIP3 OH275061 2.292 2.203 12.935 -0.0651 -0.1221 0.3056 39496TIP3 H175062 2.372 2.216 12.987 -0.1928 1.3618 0.1629 39496TIP3 H275063 2.244 2.285 12.943 -0.2284 0.0571 -1.9219 39497TIP3 OH275064 11.200 0.181 12.150 -0.2724 0.3767 0.1285 39497TIP3 H175065 11.192 0.162 12.056 -0.8776 -0.0197 0.2569 39497TIP3 H275066 11.110 0.187 12.181 -0.1374 -1.7001 1.1121 39498TIP3 OH275067 3.936 6.410 11.475 0.8662 -0.8240 0.1728 39498TIP3 H175068 3.919 6.351 11.548 -0.1655 0.3091 0.8866 39498TIP3 H275069 3.894 6.369 11.400 1.0225 -1.4734 0.4327 39499TIP3 OH275070 2.524 2.030 9.277 0.7425 0.3790 -0.2963 39499TIP3 H175071 2.516 2.078 9.194 -0.8770 -1.6676 -1.4136 39499TIP3 H275072 2.436 1.996 9.293 0.9691 0.8823 2.4231 39500TIP3 OH275073 5.399 0.036 10.372 0.0654 0.8977 0.5215 39500TIP3 H175074 5.369 -0.053 10.353 -1.6638 1.3909 0.7362 39500TIP3 H275075 5.437 0.066 10.289 -1.9200 0.9220 -0.4458 39501TIP3 OH275076 4.832 4.815 3.379 0.6245 0.2508 -0.2287 39501TIP3 H175077 4.749 4.767 3.380 -0.2017 1.5815 1.8442 39501TIP3 H275078 4.891 4.761 3.431 0.5834 0.0834 -0.3535 39502TIP3 OH275079 4.733 0.636 -0.003 0.2058 0.7473 0.3897 39502TIP3 H175080 4.770 0.548 -0.008 -1.2624 0.0808 0.4502 39502TIP3 H275081 4.742 0.661 0.089 -1.7696 -0.5157 1.0074 39503TIP3 OH275082 2.371 5.850 2.678 -0.2269 -0.6652 0.0403 39503TIP3 H175083 2.314 5.803 2.618 -1.7920 0.0516 0.9147 39503TIP3 H275084 2.451 5.797 2.681 -0.6003 -1.3876 -1.6498 39504TIP3 OH275085 3.007 11.209 9.890 -0.0069 0.1272 -0.0168 39504TIP3 H175086 2.968 11.269 9.954 -0.2661 -1.5314 1.4851 39504TIP3 H275087 3.100 11.212 9.909 -0.0207 0.0672 0.0637 39505TIP3 OH275088 5.719 8.973 1.961 0.3867 -0.1764 -0.2390 39505TIP3 H175089 5.765 8.996 2.042 1.3064 -1.1174 -0.4666 39505TIP3 H275090 5.637 8.932 1.991 0.1959 0.5076 0.1914 39506TIP3 OH275091 3.429 8.401 3.943 0.0169 0.6843 0.6075 39506TIP3 H175092 3.454 8.405 4.035 2.6016 0.2541 -0.0076 39506TIP3 H275093 3.488 8.463 3.899 0.8988 -1.2887 -1.1266 39507TIP3 OH275094 2.919 8.731 3.192 -0.2977 0.4995 -0.4233 39507TIP3 H175095 2.992 8.745 3.253 -1.0454 -0.6717 0.7777 39507TIP3 H275096 2.946 8.654 3.141 -0.9990 -0.4191 0.5535 39508TIP3 OH275097 3.542 1.417 10.517 0.4000 -0.0597 0.5350 39508TIP3 H175098 3.603 1.396 10.446 0.5074 0.8045 0.3690 39508TIP3 H275099 3.574 1.365 10.591 1.9500 1.0883 0.7371 39509TIP3 OH275100 6.284 6.713 3.311 -0.3718 -0.1161 0.5558 39509TIP3 H175101 6.301 6.806 3.324 -2.4156 0.7841 -2.1942 39509TIP3 H275102 6.191 6.709 3.287 -0.0029 -2.7003 -0.8111 39510TIP3 OH275103 3.163 5.546 4.404 -0.2216 -0.0487 -0.9633 39510TIP3 H175104 3.099 5.589 4.461 -0.4121 0.8828 -1.8471 39510TIP3 H275105 3.248 5.578 4.434 0.0324 -2.3878 1.1593 39511TIP3 OH275106 3.554 9.644 10.548 -0.0026 -0.3616 0.0454 39511TIP3 H175107 3.649 9.652 10.554 -0.0486 1.0744 -0.6844 39511TIP3 H275108 3.524 9.632 10.638 0.8996 -1.4406 0.2175 39512TIP3 OH275109 3.830 7.100 11.926 0.5908 -0.0538 0.0558 39512TIP3 H175110 3.814 7.005 11.921 0.7000 -0.0274 -1.4589 39512TIP3 H275111 3.762 7.138 11.870 0.2299 0.8134 1.0630 39513TIP3 OH275112 9.520 3.122 2.604 0.2034 -0.6313 -0.4277 39513TIP3 H175113 9.431 3.088 2.593 0.3840 -1.2215 -0.0994 39513TIP3 H275114 9.563 3.105 2.520 -0.0052 -0.3072 -0.6011 39514TIP3 OH275115 6.947 2.662 11.692 0.2180 -0.1103 -0.5121 39514TIP3 H175116 6.999 2.617 11.626 -1.7935 -1.9973 -0.9522 39514TIP3 H275117 6.963 2.614 11.773 1.8071 1.5020 0.1892 39515TIP3 OH275118 3.888 2.012 2.887 0.0688 -0.3176 0.1894 39515TIP3 H175119 3.908 1.953 2.959 -1.5884 1.4012 2.2210 39515TIP3 H275120 3.803 1.983 2.854 0.2285 -0.3323 -0.2179 39516TIP3 OH275121 10.985 9.727 9.216 0.1834 -0.6432 0.1756 39516TIP3 H175122 11.038 9.729 9.296 -1.3941 -1.7072 1.3249 39516TIP3 H275123 11.048 9.722 9.145 1.6883 1.5489 1.2414 39517TIP3 OH275124 9.892 8.500 9.304 -0.2797 -0.3225 0.0445 39517TIP3 H175125 9.939 8.499 9.388 -0.6236 -0.9300 0.2323 39517TIP3 H275126 9.948 8.449 9.245 0.1070 0.3499 -0.1815 39518TIP3 OH275127 8.529 0.956 8.445 -0.2513 0.2408 0.6175 39518TIP3 H175128 8.459 0.896 8.420 1.2882 -0.8586 -1.4467 39518TIP3 H275129 8.574 0.911 8.517 -0.6783 0.1643 0.8393 39519TIP3 OH275130 9.126 8.298 2.918 -0.1802 0.0788 -0.0167 39519TIP3 H175131 9.041 8.257 2.903 -0.5606 0.3471 1.2637 39519TIP3 H275132 9.188 8.226 2.922 -0.4220 -0.1560 -0.4354 39520TIP3 OH275133 1.741 11.188 1.099 -0.3413 -0.1380 -0.2334 39520TIP3 H175134 1.788 11.270 1.108 -2.7882 1.5817 -1.9313 39520TIP3 H275135 1.783 11.144 1.024 1.5321 -0.9496 1.2152 39521TIP3 OH275136 3.765 3.830 4.051 0.3188 -0.3608 0.0232 39521TIP3 H175137 3.837 3.876 4.094 2.0388 -1.3755 -1.5960 39521TIP3 H275138 3.763 3.744 4.093 -0.7579 0.0460 0.8493 39522TIP3 OH275139 6.166 3.628 8.783 -0.3211 0.0598 0.4441 39522TIP3 H175140 6.171 3.717 8.748 -1.9831 0.8421 2.0080 39522TIP3 H275141 6.197 3.572 8.712 -0.4160 1.7834 -1.0300 39523TIP3 OH275142 8.793 5.450 11.377 -0.9177 0.3213 -0.4747 39523TIP3 H175143 8.801 5.426 11.284 -0.0303 -0.8080 -0.1372 39523TIP3 H275144 8.883 5.456 11.408 -1.1735 1.8430 0.0636 39524TIP3 OH275145 1.377 8.744 11.927 -0.6631 0.1220 -0.5599 39524TIP3 H175146 1.288 8.739 11.961 -0.0194 1.8782 1.5922 39524TIP3 H275147 1.392 8.837 11.910 1.1546 0.0342 0.3143 39525TIP3 OH275148 1.059 9.097 4.017 0.2876 -0.5144 -0.5452 39525TIP3 H175149 1.071 9.125 3.927 -0.8234 -2.4385 -1.3678 39525TIP3 H275150 0.970 9.126 4.039 0.3327 -0.5655 -0.2949 39526TIP3 OH275151 2.065 8.795 1.689 -0.0806 0.0624 0.1948 39526TIP3 H175152 2.047 8.831 1.776 -0.2898 -1.5024 0.8478 39526TIP3 H275153 2.134 8.730 1.705 0.4869 0.3566 -0.9614 39527TIP3 OH275154 9.750 0.791 1.918 -0.3710 -0.3782 -0.4184 39527TIP3 H175155 9.789 0.765 2.001 2.1805 -0.5053 -1.5494 39527TIP3 H275156 9.656 0.773 1.928 0.0627 -1.6789 1.9142 39528TIP3 OH275157 8.114 3.893 9.572 -0.2292 0.9466 0.0816 39528TIP3 H175158 8.133 3.968 9.516 0.4935 0.4007 -0.4161 39528TIP3 H275159 8.159 3.819 9.531 -1.8812 -0.0272 -0.1146 39529TIP3 OH275160 2.871 11.279 -0.013 -0.2720 0.0821 0.6945 39529TIP3 H175161 2.809 11.226 0.038 -0.1293 -1.2479 -0.4507 39529TIP3 H275162 2.919 11.329 0.053 0.1018 -1.7830 1.9367 39530TIP3 OH275163 3.331 6.461 12.084 -0.1162 -0.1848 0.3007 39530TIP3 H175164 3.287 6.418 12.157 -0.5986 -1.9231 -0.9504 39530TIP3 H275165 3.407 6.405 12.067 0.6289 0.8373 0.1679 39531TIP3 OH275166 5.854 11.272 8.958 -0.3874 -0.3053 0.1233 39531TIP3 H175167 5.859 11.307 8.869 -0.8643 -2.0456 -0.6511 39531TIP3 H275168 5.764 11.292 8.986 0.4142 2.1887 1.1348 39532TIP3 OH275169 7.356 2.325 2.867 -0.0015 0.2144 0.4640 39532TIP3 H175170 7.293 2.329 2.795 0.9206 0.5254 -0.3403 39532TIP3 H275171 7.422 2.390 2.845 2.1956 -2.1146 -0.2362 39533TIP3 OH275172 5.205 11.516 9.756 0.3504 0.3329 -0.1655 39533TIP3 H175173 5.266 11.573 9.803 1.4308 -0.8447 -0.0784 39533TIP3 H275174 5.261 11.448 9.717 -0.8230 -0.3113 -0.7752 39534TIP3 OH275175 2.371 9.077 4.444 0.0046 -0.2393 -0.3804 39534TIP3 H175176 2.347 9.146 4.383 2.2793 0.4060 -0.6318 39534TIP3 H275177 2.388 9.121 4.527 -1.3801 -0.8947 0.2799 39535TIP3 OH275178 10.358 3.611 12.060 0.2290 0.0497 -0.1113 39535TIP3 H175179 10.302 3.536 12.075 0.1236 -0.0038 -0.7468 39535TIP3 H275180 10.399 3.594 11.975 -0.4135 1.0805 -0.6468 39536TIP3 OH275181 2.412 7.446 0.928 0.5299 -0.4227 0.7889 39536TIP3 H175182 2.331 7.400 0.948 1.3454 -1.5275 1.6952 39536TIP3 H275183 2.478 7.377 0.923 1.2028 0.3022 -1.2770 39537TIP3 OH275184 4.750 0.752 2.659 -0.1960 -0.3301 0.2250 39537TIP3 H175185 4.691 0.677 2.660 -0.1609 -0.3601 -0.0265 39537TIP3 H275186 4.827 0.722 2.707 -0.2098 -0.4325 0.1830 39538TIP3 OH275187 9.635 6.378 12.353 0.2192 0.5402 0.5896 39538TIP3 H175188 9.613 6.459 12.400 -1.3899 0.2779 0.3257 39538TIP3 H275189 9.560 6.320 12.368 1.3197 -0.9091 0.7421 39539TIP3 OH275190 1.053 10.417 9.564 -0.3349 0.4948 -0.2955 39539TIP3 H175191 1.061 10.511 9.577 0.6067 0.3890 0.0238 39539TIP3 H275192 1.028 10.382 9.649 -2.8728 0.6475 -0.9168 39540TIP3 OH275193 11.714 4.697 2.052 -0.2576 0.4918 0.5342 39540TIP3 H175194 11.648 4.717 2.119 -1.3129 2.6524 -1.0205 39540TIP3 H275195 11.663 4.669 1.976 0.7109 0.6647 -0.2046 39541TIP3 OH275196 11.251 7.873 2.176 -0.3872 0.2189 0.3385 39541TIP3 H175197 11.337 7.883 2.136 -1.0034 0.6895 -0.9297 39541TIP3 H275198 11.192 7.857 2.102 -1.9316 3.2826 0.7606 39542TIP3 OH275199 9.879 6.029 10.035 -0.4886 -0.1423 -0.5516 39542TIP3 H175200 9.899 6.094 9.967 -1.8061 2.3651 1.2924 39542TIP3 H275201 9.791 5.998 10.014 -0.4054 -0.2985 -0.6700 39543TIP3 OH275202 1.799 8.021 3.428 -0.2223 -0.3642 0.4234 39543TIP3 H175203 1.716 8.051 3.466 0.5812 1.6927 0.6392 39543TIP3 H275204 1.859 8.018 3.502 0.0285 -1.5045 0.1997 39544TIP3 OH275205 6.909 7.730 8.231 0.3410 -0.0519 -0.3908 39544TIP3 H175206 6.821 7.722 8.268 1.0357 -0.0799 1.3402 39544TIP3 H275207 6.933 7.640 8.208 0.8086 -0.4147 1.3723 39545TIP3 OH275208 4.676 9.610 12.242 -0.0324 0.7302 -0.2578 39545TIP3 H175209 4.638 9.688 12.201 1.4299 1.9327 0.5684 39545TIP3 H275210 4.709 9.559 12.168 -0.7214 1.0249 -0.7947 39546TIP3 OH275211 0.174 0.345 2.733 -0.0888 0.9413 0.0388 39546TIP3 H175212 0.078 0.340 2.736 -0.0929 0.7798 -0.3817 39546TIP3 H275213 0.192 0.431 2.694 -0.0695 0.6218 -0.6660 39547TIP3 OH275214 4.033 1.323 11.701 -0.4831 0.9573 0.1072 39547TIP3 H175215 3.993 1.406 11.725 0.4265 1.4825 -0.1610 39547TIP3 H275216 4.115 1.347 11.659 0.6793 -0.1029 1.6440 39548TIP3 OH275217 5.950 3.857 12.403 -0.0489 -0.1953 -0.4610 39548TIP3 H175218 5.922 3.895 12.486 -0.0452 -0.9976 -0.0759 39548TIP3 H275219 5.873 3.810 12.371 0.8001 -2.5439 0.6799 39549TIP3 OH275220 9.742 4.226 11.131 -0.4061 -0.2973 0.4840 39549TIP3 H175221 9.705 4.314 11.140 -2.8801 -1.2945 0.8914 39549TIP3 H275222 9.817 4.225 11.192 0.6500 1.9367 -0.6587 39550TIP3 OH275223 7.448 10.252 11.740 -0.2591 -0.2165 -0.4989 39550TIP3 H175224 7.462 10.329 11.794 -1.7196 -2.0821 2.8054 39550TIP3 H275225 7.407 10.285 11.660 -2.1197 2.3325 1.3714 39551TIP3 OH275226 9.990 9.622 2.494 0.1148 -0.2609 0.0274 39551TIP3 H175227 10.027 9.566 2.426 1.2194 -0.4902 0.7874 39551TIP3 H275228 10.021 9.710 2.471 0.7206 -0.3795 0.3895 39552TIP3 OH275229 4.203 7.658 3.128 0.5167 -0.8321 0.2553 39552TIP3 H175230 4.238 7.577 3.091 0.9402 0.2648 -1.8673 39552TIP3 H275231 4.261 7.727 3.096 -0.0375 0.3736 1.7227 39553TIP3 OH275232 9.446 9.555 10.570 0.1128 -0.3173 0.2090 39553TIP3 H175233 9.541 9.568 10.562 0.0953 -0.6929 -0.8024 39553TIP3 H275234 9.409 9.606 10.499 -0.6884 2.0727 2.2211 39554TIP3 OH275235 6.867 9.106 8.944 -0.3262 -0.3923 -0.1505 39554TIP3 H175236 6.922 9.154 9.006 -0.7063 0.6489 -0.6012 39554TIP3 H275237 6.906 9.126 8.859 -0.9798 -0.2196 -0.4098 39555TIP3 OH275238 11.059 11.166 4.763 -0.1781 0.0140 -0.4365 39555TIP3 H175239 11.115 11.089 4.767 -0.9774 -0.5450 1.1823 39555TIP3 H275240 11.081 11.216 4.842 -2.0460 -0.3316 0.3626 39556TIP3 OH275241 7.438 7.956 9.207 0.1525 0.2876 -0.3441 39556TIP3 H175242 7.416 7.875 9.253 -1.1144 0.9022 0.1948 39556TIP3 H275243 7.356 7.983 9.166 0.3370 1.7024 0.1494 39557TIP3 OH275244 0.216 3.978 10.302 0.1527 -0.1814 -0.3214 39557TIP3 H175245 0.165 3.925 10.363 1.3284 -1.5971 -0.4895 39557TIP3 H275246 0.209 3.932 10.219 0.3437 0.5159 -0.7273 39558TIP3 OH275247 3.653 5.828 4.020 0.3752 0.6873 -0.2263 39558TIP3 H175248 3.699 5.900 4.064 -1.1048 1.1473 0.6424 39558TIP3 H275249 3.585 5.802 4.082 -2.4719 1.9979 -2.5453 39559TIP3 OH275250 1.383 10.332 9.057 0.3301 0.1201 0.2508 39559TIP3 H175251 1.431 10.359 8.979 -0.4498 2.1413 0.4223 39559TIP3 H275252 1.441 10.357 9.130 1.6581 -2.9371 0.4013 39560TIP3 OH275253 10.118 9.413 12.247 0.5920 -0.3737 -0.0705 39560TIP3 H175254 10.048 9.459 12.202 -0.7221 -0.4558 1.7631 39560TIP3 H275255 10.089 9.408 12.338 2.2770 -1.7920 0.4551 39561TIP3 OH275256 7.089 1.908 0.039 0.3209 -0.5937 -0.9249 39561TIP3 H175257 7.174 1.950 0.034 0.1911 -0.4465 -2.4850 39561TIP3 H275258 7.055 1.911 -0.051 -1.0382 -1.2387 -0.4713 39562TIP3 OH275259 8.583 6.160 8.854 0.0317 -1.1343 -0.3898 39562TIP3 H175260 8.586 6.071 8.819 0.4712 -0.9550 -0.8255 39562TIP3 H275261 8.614 6.152 8.944 0.4161 -1.3677 -0.5420 39563TIP3 OH275262 9.757 6.526 1.802 0.3836 0.1045 -0.0388 39563TIP3 H175263 9.686 6.464 1.819 -2.7819 3.1238 -1.0226 39563TIP3 H275264 9.772 6.569 1.886 -1.3398 1.5882 -0.4089 39564TIP3 OH275265 2.453 2.042 3.918 0.3798 0.0614 -0.1277 39564TIP3 H175266 2.447 1.992 4.000 -0.4211 1.3983 0.6744 39564TIP3 H275267 2.417 2.128 3.940 0.6342 0.6232 -1.7654 39565TIP3 OH275268 6.643 10.962 11.512 -0.1873 -0.0424 -0.2448 39565TIP3 H175269 6.604 11.009 11.587 1.2609 1.5095 -0.4068 39565TIP3 H275270 6.575 10.967 11.444 -0.3367 1.2971 -0.0399 39566TIP3 OH275271 3.832 1.054 3.780 -0.1687 -0.1328 0.2857 39566TIP3 H175272 3.756 1.044 3.838 -1.1803 0.4899 -0.8981 39566TIP3 H275273 3.795 1.070 3.694 1.3242 -0.0307 -0.3672 39567TIP3 OH275274 10.222 9.734 10.073 -0.0131 -0.3223 0.0932 39567TIP3 H175275 10.207 9.742 9.979 0.4289 -2.0792 -0.1543 39567TIP3 H275276 10.316 9.742 10.084 -0.0745 0.0170 0.4115 39568TIP3 OH275277 7.549 4.135 9.452 -0.3486 0.3792 0.2321 39568TIP3 H175278 7.506 4.056 9.483 -1.6746 0.3525 -1.4559 39568TIP3 H275279 7.498 4.207 9.490 -0.3353 0.3880 0.2335 39569TIP3 OH275280 8.154 1.919 11.902 0.0930 0.4840 -0.0396 39569TIP3 H175281 8.116 1.869 11.974 2.4221 -0.6200 0.5103 39569TIP3 H275282 8.082 1.929 11.839 -1.5507 0.0644 1.6881 39570TIP3 OH275283 2.877 9.965 0.337 0.5801 0.1942 0.2323 39570TIP3 H175284 2.867 10.004 0.424 -1.3249 -2.7444 1.4933 39570TIP3 H275285 2.912 9.877 0.355 -1.1058 -0.9711 -1.8011 39571TIP3 OH275286 1.540 2.688 10.900 -0.2352 -0.1030 0.5956 39571TIP3 H175287 1.563 2.684 10.808 -1.7242 0.5923 0.1589 39571TIP3 H275288 1.616 2.652 10.946 1.4217 1.4484 -0.7576 39572TIP3 OH275289 4.767 5.276 3.807 -0.1255 0.0738 0.3808 39572TIP3 H175290 4.691 5.322 3.770 -0.0294 -0.5211 -0.6008 39572TIP3 H275291 4.771 5.194 3.758 -0.9617 -1.5606 2.8496 39573TIP3 OH275292 4.798 0.932 12.688 0.3350 -0.2009 -0.6182 39573TIP3 H175293 4.885 0.899 12.710 1.6060 1.5817 -2.5345 39573TIP3 H275294 4.810 1.027 12.678 -2.2672 0.3822 0.8606 39574TIP3 OH275295 4.913 1.448 0.779 -0.8257 -0.3337 -0.0931 39574TIP3 H175296 4.921 1.542 0.795 -0.4369 -0.4388 0.3322 39574TIP3 H275297 4.939 1.437 0.688 0.6178 -0.2295 0.2951 39575TIP3 OH275298 7.356 5.287 11.170 -0.0968 -0.2251 -0.0519 39575TIP3 H175299 7.298 5.270 11.245 -0.0641 -1.5032 -0.2876 39575TIP3 H275300 7.314 5.359 11.123 0.2122 1.0361 1.5227 39576TIP3 OH275301 9.336 5.547 10.668 -0.1133 0.3364 -0.3902 39576TIP3 H175302 9.352 5.459 10.703 -0.9526 -0.3566 -1.6785 39576TIP3 H275303 9.421 5.574 10.633 0.1663 0.0767 0.0659 39577TIP3 OH275304 2.402 10.232 8.839 -0.0790 0.8983 -0.0890 39577TIP3 H175305 2.349 10.268 8.768 -0.4070 0.1406 -0.2286 39577TIP3 H275306 2.468 10.300 8.855 0.8156 0.5659 -1.9907 39578TIP3 OH275307 11.582 8.747 9.622 0.3327 0.2112 0.6643 39578TIP3 H175308 11.581 8.745 9.718 1.7665 0.4345 0.7059 39578TIP3 H275309 11.638 8.674 9.597 -0.9853 -0.5758 -0.0671 39579TIP3 OH275310 9.675 2.557 1.676 -0.5450 -0.7740 0.1531 39579TIP3 H175311 9.753 2.546 1.621 -0.6568 -0.3561 -0.0953 39579TIP3 H275312 9.629 2.631 1.636 0.4248 0.9459 2.0400 39580TIP3 OH275313 3.672 1.317 8.807 -0.0102 0.1207 0.5619 39580TIP3 H175314 3.660 1.241 8.751 -1.9488 -0.1902 1.3167 39580TIP3 H275315 3.765 1.318 8.828 0.2670 -1.2799 -0.4938 39581TIP3 OH275316 0.013 10.639 9.247 -0.1747 0.1724 0.1265 39581TIP3 H175317 -0.046 10.584 9.196 0.1073 -1.0758 1.0903 39581TIP3 H275318 0.097 10.593 9.244 -0.0655 0.2417 1.3957 39582TIP3 OH275319 4.376 8.678 11.628 -0.3009 0.4965 0.4362 39582TIP3 H175320 4.362 8.751 11.568 0.8806 -0.0141 -0.5013 39582TIP3 H275321 4.362 8.715 11.715 -0.2698 1.6937 -0.0499 39583TIP3 OH275322 10.955 9.041 4.494 -0.3960 -0.5541 0.0224 39583TIP3 H175323 10.902 9.114 4.524 -1.4582 -1.6236 0.8691 39583TIP3 H275324 11.039 9.052 4.539 -0.5508 0.1341 0.1474 39584TIP3 OH275325 2.624 2.793 2.533 -0.0089 0.1971 0.2052 39584TIP3 H175326 2.697 2.855 2.538 0.7876 -0.7442 0.4538 39584TIP3 H275327 2.585 2.809 2.448 0.8320 0.3397 -0.1605 39585TIP3 OH275328 0.470 3.832 12.339 0.4459 0.6736 0.1671 39585TIP3 H175329 0.398 3.785 12.297 -0.8341 0.2950 2.5932 39585TIP3 H275330 0.536 3.764 12.353 0.5732 0.6455 -0.5154 39586TIP3 OH275331 7.049 8.583 0.144 -0.4775 0.6558 -0.1559 39586TIP3 H175332 6.997 8.523 0.198 -3.3045 0.5735 -2.6618 39586TIP3 H275333 7.020 8.671 0.172 -1.4114 0.6279 -0.9750 39587TIP3 OH275334 10.513 7.461 0.344 -0.2026 0.3843 0.2724 39587TIP3 H175335 10.428 7.425 0.367 -0.4133 0.9058 0.3169 39587TIP3 H275336 10.547 7.402 0.277 -1.8098 1.6636 -1.7963 39588TIP3 OH275337 3.922 11.786 2.409 0.2897 -0.0824 -0.0926 39588TIP3 H175338 3.887 11.858 2.356 -1.1237 -1.4688 -1.1332 39588TIP3 H275339 3.979 11.829 2.473 -1.1595 2.0455 -0.1188 39589TIP3 OH275340 9.826 5.255 1.773 -0.4403 0.4192 -0.4380 39589TIP3 H175341 9.782 5.206 1.843 -1.4337 -1.3275 -2.1820 39589TIP3 H275342 9.903 5.293 1.816 -0.1649 -1.8532 1.2921 39590TIP3 OH275343 6.961 6.450 10.104 -0.0168 -0.0018 -0.5846 39590TIP3 H175344 6.882 6.489 10.067 -0.2299 0.3860 0.2753 39590TIP3 H275345 6.967 6.485 10.193 1.4733 0.4918 -0.8359 39591TIP3 OH275346 6.183 5.727 0.774 0.7121 -0.0104 0.1829 39591TIP3 H175347 6.233 5.689 0.703 0.1241 -0.5062 0.0263 39591TIP3 H275348 6.230 5.702 0.853 -0.5459 -2.5987 0.2352 39592TIP3 OH275349 1.958 5.653 10.443 0.6194 0.2108 -0.3494 39592TIP3 H175350 1.958 5.715 10.516 0.0595 -0.8969 0.6280 39592TIP3 H275351 2.038 5.671 10.395 -0.2999 2.7804 -1.0580 39593TIP3 OH275352 1.464 9.010 12.905 -0.2969 -0.0881 0.2443 39593TIP3 H175353 1.549 8.966 12.904 -0.5223 -0.5737 1.2084 39593TIP3 H275354 1.446 9.024 12.998 -0.9662 0.6111 0.0163 39594TIP3 OH275355 10.656 2.272 10.029 -0.1734 -0.2053 -0.0539 39594TIP3 H175356 10.615 2.237 10.108 0.5003 -1.9885 -0.4297 39594TIP3 H275357 10.587 2.267 9.962 -0.2354 -0.3393 0.0197 39595TIP3 OH275358 7.539 10.603 9.964 0.2942 0.1563 0.1835 39595TIP3 H175359 7.607 10.634 10.023 2.0148 -1.1682 -1.0039 39595TIP3 H275360 7.510 10.681 9.917 -0.1453 0.9904 1.7763 39596TIP3 OH275361 4.716 7.362 2.460 0.6371 -0.1222 0.6747 39596TIP3 H175362 4.753 7.389 2.376 1.5996 -0.1141 1.0822 39596TIP3 H275363 4.792 7.343 2.515 0.0287 -1.7877 1.0249 39597TIP3 OH275364 9.017 1.166 1.819 -0.0446 0.3958 -0.3981 39597TIP3 H175365 8.977 1.094 1.770 -0.2062 -0.0538 0.3796 39597TIP3 H275366 8.950 1.235 1.817 -0.3165 0.1393 -0.2504 39598TIP3 OH275367 2.093 5.070 8.843 0.1748 -0.0451 0.2933 39598TIP3 H175368 2.135 4.990 8.872 -0.0900 -0.5915 -0.7711 39598TIP3 H275369 2.107 5.071 8.748 -1.1186 0.3978 0.0929 39599TIP3 OH275370 1.785 3.329 8.859 -0.2522 -0.0072 0.1497 39599TIP3 H175371 1.771 3.418 8.890 0.1708 -0.4923 1.8396 39599TIP3 H275372 1.874 3.308 8.887 0.2460 -0.4303 -1.6207 39600TIP3 OH275373 2.209 10.094 8.936 0.1466 -0.5279 -0.0489 39600TIP3 H175374 2.282 10.141 8.898 -0.2810 2.3339 2.2853 39600TIP3 H275375 2.144 10.161 8.956 -1.7693 -2.5132 0.9283 39601TIP3 OH275376 2.453 10.797 11.053 1.0092 0.3337 0.1833 39601TIP3 H175377 2.427 10.872 10.999 0.7216 1.1083 1.3689 39601TIP3 H275378 2.548 10.792 11.042 0.8894 0.1022 -0.8582 39602TIP3 OH275379 10.934 9.115 8.499 -0.0951 -0.4635 0.0034 39602TIP3 H175380 11.018 9.082 8.468 0.1152 -0.0894 0.1668 39602TIP3 H275381 10.880 9.124 8.421 0.0535 -0.6025 -0.1133 39603TIP3 OH275382 9.758 4.869 1.828 -0.5509 -0.4351 0.4512 39603TIP3 H175383 9.705 4.943 1.856 -0.8228 -0.5126 0.1445 39603TIP3 H275384 9.796 4.835 1.909 3.2492 2.7300 0.3175 39604TIP3 OH275385 4.972 0.777 3.466 -0.3542 -0.0317 -0.7046 39604TIP3 H175386 4.955 0.871 3.460 1.2065 0.3191 -0.1569 39604TIP3 H275387 5.034 0.769 3.538 -1.4748 -1.6462 0.1370 39605TIP3 OH275388 0.632 3.638 0.778 -0.1095 -0.3493 0.1150 39605TIP3 H175389 0.594 3.602 0.858 0.1728 0.1187 0.4573 39605TIP3 H275390 0.567 3.702 0.748 0.1900 0.1114 0.4465 39606TIP3 OH275391 11.679 0.934 11.641 -0.5226 -0.2043 -0.0786 39606TIP3 H175392 11.706 0.865 11.701 -1.1406 -0.9006 -0.5910 39606TIP3 H275393 11.649 1.005 11.698 -2.3282 -1.3406 0.4524 39607TIP3 OH275394 6.933 3.250 1.828 0.1181 0.0701 -0.3074 39607TIP3 H175395 6.954 3.303 1.905 -1.3345 -1.5927 1.3150 39607TIP3 H275396 6.958 3.161 1.852 0.7393 -0.3353 -2.2499 39608TIP3 OH275397 9.024 11.697 2.080 -0.3681 -0.7179 -0.3015 39608TIP3 H175398 9.006 11.652 2.162 -0.7391 -1.1228 -0.6011 39608TIP3 H275399 9.055 11.629 2.021 1.7513 -0.1171 0.0593 39609TIP3 OH275400 10.265 0.181 2.867 -0.1508 -0.5056 0.0963 39609TIP3 H175401 10.354 0.212 2.853 -0.4598 -0.1993 -1.3659 39609TIP3 H275402 10.259 0.101 2.814 -0.5919 -0.8038 0.5894 39610TIP3 OH275403 2.901 10.705 2.029 0.3859 0.1327 0.1720 39610TIP3 H175404 2.831 10.690 2.093 -0.3266 0.6830 -0.4532 39610TIP3 H275405 2.861 10.763 1.964 1.0808 -0.4563 -0.8006 39611TIP3 OH275406 5.859 1.985 2.268 -0.4207 -0.5873 -0.0521 39611TIP3 H175407 5.783 2.039 2.247 -0.0170 0.1572 0.3966 39611TIP3 H275408 5.863 1.985 2.364 -0.0553 -0.9036 -0.0663 39612TIP3 OH275409 6.131 9.634 8.741 -0.3380 -0.3421 -0.3043 39612TIP3 H175410 6.084 9.672 8.667 -0.6926 0.7098 0.4378 39612TIP3 H275411 6.219 9.617 8.708 -0.8822 -1.2378 -1.3714 39613TIP3 OH275412 9.804 9.648 12.806 -0.6705 0.3206 -0.1287 39613TIP3 H175413 9.787 9.560 12.838 -1.5823 0.5169 -0.0598 39613TIP3 H275414 9.718 9.689 12.798 -0.2696 1.1815 -0.2394 39614TIP3 OH275415 7.394 3.675 9.918 -0.6621 0.0876 0.3256 39614TIP3 H175416 7.487 3.661 9.940 -0.9945 -2.8810 0.2636 39614TIP3 H275417 7.396 3.710 9.829 0.4013 0.2012 0.3707 39615TIP3 OH275418 6.981 5.284 2.786 0.3993 0.0942 -1.0056 39615TIP3 H175419 6.956 5.373 2.812 1.0538 0.1469 -0.5428 39615TIP3 H275420 6.897 5.239 2.774 -0.0022 1.2849 -3.1234 39616TIP3 OH275421 5.747 4.711 10.093 -0.7614 -0.0080 0.6689 39616TIP3 H175422 5.833 4.730 10.131 -0.8591 -0.4091 1.1015 39616TIP3 H275423 5.742 4.615 10.092 -0.8963 -0.0044 -0.0631 39617TIP3 OH275424 1.861 4.356 11.824 0.0061 0.0581 -0.0025 39617TIP3 H175425 1.861 4.406 11.906 -1.3782 1.1884 -0.6588 39617TIP3 H275426 1.829 4.418 11.758 -0.5479 -1.3316 -1.0825 39618TIP3 OH275427 2.445 8.139 2.917 0.1314 -0.0936 0.3440 39618TIP3 H175428 2.413 8.142 3.007 -1.0588 -1.5298 0.0112 39618TIP3 H275429 2.539 8.125 2.924 0.0188 -0.3473 1.3561 39619TIP3 OH275430 9.715 10.218 12.903 0.1654 -0.0024 -0.2856 39619TIP3 H175431 9.796 10.266 12.920 1.6271 -2.1876 -0.5859 39619TIP3 H275432 9.729 10.178 12.817 -1.4719 -0.0297 -0.5710 39620TIP3 OH275433 9.448 6.150 3.696 0.0541 0.3958 -0.6324 39620TIP3 H175434 9.528 6.145 3.643 -0.0864 0.0145 -0.8152 39620TIP3 H275435 9.381 6.184 3.636 0.1641 1.0901 -0.3726 39621TIP3 OH275436 2.226 2.614 8.541 0.3750 0.3446 0.1186 39621TIP3 H175437 2.145 2.651 8.574 0.0487 -1.0681 0.9805 39621TIP3 H275438 2.200 2.566 8.462 0.5352 0.6778 -0.1384 39622TIP3 OH275439 0.883 6.074 9.574 0.6361 -0.0786 0.4311 39622TIP3 H175440 0.951 6.030 9.524 -0.1662 -0.6485 -0.1706 39622TIP3 H275441 0.853 6.145 9.517 0.9615 0.4032 0.8435 39623TIP3 OH275442 7.267 9.939 0.302 -0.1821 0.5273 0.4450 39623TIP3 H175443 7.337 10.004 0.311 1.1948 -0.6989 -0.8893 39623TIP3 H275444 7.237 9.950 0.212 0.8203 -1.3387 -0.1708 39624TIP3 OH275445 7.712 6.791 2.577 -0.8781 0.4539 -0.2444 39624TIP3 H175446 7.674 6.776 2.491 -3.4207 0.7598 0.7643 39624TIP3 H275447 7.716 6.704 2.617 -0.7874 0.4573 -0.2455 39625TIP3 OH275448 9.453 8.782 1.882 0.3497 0.2850 0.4547 39625TIP3 H175449 9.535 8.762 1.836 0.5017 1.8032 0.0330 39625TIP3 H275450 9.410 8.848 1.828 -0.0674 1.2086 1.8684 39626TIP3 OH275451 10.156 2.559 9.709 -0.6918 -0.7433 0.6815 39626TIP3 H175452 10.125 2.468 9.708 -0.3179 -0.8826 1.3156 39626TIP3 H275453 10.124 2.594 9.792 -0.4264 -0.4381 0.6541 39627TIP3 OH275454 10.166 9.739 4.496 0.1552 -0.2888 0.1717 39627TIP3 H175455 10.188 9.719 4.587 0.6890 -0.3451 0.0310 39627TIP3 H275456 10.182 9.657 4.449 -1.3665 -0.6522 0.2326 39628TIP3 OH275457 9.621 4.567 8.281 0.2471 0.1906 -0.6435 39628TIP3 H175458 9.666 4.589 8.200 0.8797 4.7945 0.6946 39628TIP3 H275459 9.528 4.573 8.260 0.3727 -0.3651 -1.3842 39629TIP3 OH275460 3.100 2.401 3.868 -0.0183 0.2990 0.0206 39629TIP3 H175461 3.090 2.321 3.918 0.6055 1.4950 2.1830 39629TIP3 H275462 3.047 2.466 3.915 0.2909 1.4002 -1.0837 39630TIP3 OH275463 4.822 8.924 3.391 -0.4006 0.1676 0.1082 39630TIP3 H175464 4.777 8.929 3.476 0.8718 -1.7795 0.9672 39630TIP3 H275465 4.798 8.837 3.357 -0.2051 0.5860 -1.1553 39631TIP3 OH275466 8.906 6.864 0.723 -0.6375 0.4454 -0.3155 39631TIP3 H175467 8.976 6.911 0.768 -0.8498 0.2584 0.2186 39631TIP3 H275468 8.832 6.867 0.784 -0.3876 -1.3161 0.1341 39632TIP3 OH275469 0.204 4.923 3.619 0.2063 -0.5777 -0.0809 39632TIP3 H175470 0.265 4.981 3.572 0.1536 0.3875 0.9967 39632TIP3 H275471 0.259 4.851 3.649 0.4730 -0.5872 -0.5728 39633TIP3 OH275472 2.265 0.744 9.688 0.3574 -0.1452 0.4636 39633TIP3 H175473 2.206 0.674 9.714 -0.9573 0.7520 0.0287 39633TIP3 H275474 2.259 0.746 9.593 -1.0318 1.6632 0.5313 39634TIP3 OH275475 4.262 2.719 2.852 0.1731 -0.1941 -0.3889 39634TIP3 H175476 4.177 2.702 2.810 0.9828 0.1570 -2.2893 39634TIP3 H275477 4.326 2.685 2.790 1.5294 2.2537 -0.4395 39635TIP3 OH275478 0.199 8.022 12.576 0.2447 0.0410 -0.1884 39635TIP3 H175479 0.159 8.098 12.619 1.2637 -0.4637 1.7622 39635TIP3 H275480 0.127 7.982 12.527 -1.1755 0.3756 1.4932 39636TIP3 OH275481 2.449 9.707 8.944 0.9051 0.6256 -0.1096 39636TIP3 H175482 2.355 9.688 8.941 0.9032 0.7062 -2.7947 39636TIP3 H275483 2.454 9.801 8.956 0.5529 0.8824 -1.7353 39637TIP3 OH275484 1.505 5.391 1.353 -0.8226 0.1936 0.3500 39637TIP3 H175485 1.591 5.424 1.325 -0.7384 -0.4255 -0.1560 39637TIP3 H275486 1.514 5.376 1.447 0.9351 -3.5678 -0.2463 39638TIP3 OH275487 2.875 8.132 11.990 -0.1013 0.0443 0.2655 39638TIP3 H175488 2.910 8.161 12.075 0.3039 -0.2974 0.2162 39638TIP3 H275489 2.942 8.074 11.955 -0.1085 0.4667 -0.4581 39639TIP3 OH275490 0.796 3.772 12.865 0.2385 0.2582 0.0262 39639TIP3 H175491 0.796 3.687 12.909 -0.3812 0.1608 -0.1511 39639TIP3 H275492 0.745 3.758 12.786 -1.3681 1.2140 0.8504 39640TIP3 OH275493 1.913 8.848 10.522 0.7870 -0.3661 -0.5694 39640TIP3 H175494 1.961 8.769 10.496 0.1014 -0.7247 -0.7777 39640TIP3 H275495 1.973 8.894 10.580 1.6206 -0.4944 -1.2998 39641TIP3 OH275496 4.917 8.974 3.860 0.2234 0.2896 -0.1734 39641TIP3 H175497 4.912 9.069 3.857 1.4017 0.3488 -1.5871 39641TIP3 H275498 4.839 8.947 3.907 0.4861 2.0040 1.3845 39642TIP3 OH275499 2.058 0.730 12.749 -0.2818 0.7374 -0.1813 39642TIP3 H175500 1.968 0.711 12.777 0.4174 1.0722 2.5361 39642TIP3 H275501 2.069 0.679 12.668 -2.0243 -1.5519 0.8993 39643TIP3 OH275502 8.096 3.908 9.919 -0.3479 0.0242 0.1987 39643TIP3 H175503 8.027 3.850 9.951 -1.2144 1.6571 1.4864 39643TIP3 H275504 8.157 3.851 9.873 -2.6252 -1.4893 -1.1478 39644TIP3 OH275505 1.976 2.617 2.909 -0.2900 0.4541 -0.2278 39644TIP3 H175506 1.932 2.702 2.900 -2.5770 -0.3679 2.0946 39644TIP3 H275507 2.061 2.630 2.866 -0.4797 3.9333 0.1440 39645TIP3 OH275508 3.311 6.184 10.419 0.6141 0.6233 0.0346 39645TIP3 H175509 3.247 6.253 10.404 -0.8156 -0.5499 0.5203 39645TIP3 H275510 3.260 6.111 10.454 2.1763 -0.4627 0.1458 39646TIP3 OH275511 11.764 2.257 10.207 0.8554 0.3631 -0.3805 39646TIP3 H175512 11.671 2.266 10.183 1.0336 -0.4243 -1.4319 39646TIP3 H275513 11.783 2.164 10.196 1.0218 -0.0805 2.7909 39647TIP3 OH275514 2.021 9.107 3.062 -0.0023 -0.0684 -0.1374 39647TIP3 H175515 1.996 9.069 2.977 0.4897 -0.7825 0.0239 39647TIP3 H275516 2.065 9.189 3.039 1.2551 -0.8641 -0.6613 39648TIP3 OH275517 5.395 9.874 1.920 -0.0930 -0.1176 0.0194 39648TIP3 H175518 5.315 9.915 1.954 0.7598 0.2845 1.5988 39648TIP3 H275519 5.466 9.922 1.962 0.9738 -1.4839 -0.1740 39649TIP3 OH275520 0.079 0.991 3.591 -0.2173 -0.0152 0.1771 39649TIP3 H175521 0.150 1.047 3.559 -0.1103 1.6929 3.0114 39649TIP3 H275522 0.011 1.053 3.619 -0.1430 -1.1818 3.3508 39650TIP3 OH275523 1.213 2.305 12.638 0.6667 -0.0208 0.3664 39650TIP3 H175524 1.255 2.379 12.595 -0.2853 0.5554 0.3955 39650TIP3 H275525 1.239 2.229 12.587 -0.7572 0.6750 -1.5189 39651TIP3 OH275526 0.820 0.626 9.810 0.7049 0.4559 -0.6279 39651TIP3 H175527 0.762 0.636 9.886 2.0577 -1.3185 0.7145 39651TIP3 H275528 0.907 0.645 9.843 1.3335 -0.4259 -1.7017 39652TIP3 OH275529 11.495 8.881 9.291 -0.0709 0.0771 0.0581 39652TIP3 H175530 11.477 8.959 9.239 -1.1847 0.4656 0.9766 39652TIP3 H275531 11.552 8.911 9.362 0.2627 -0.1420 -0.1159 39653TIP3 OH275532 7.434 4.357 9.258 0.0775 -0.1016 -0.6979 39653TIP3 H175533 7.496 4.430 9.260 0.5705 -0.5098 -0.9274 39653TIP3 H275534 7.359 4.387 9.311 0.0935 0.7263 -1.1385 39654TIP3 OH275535 9.737 7.119 3.192 0.2573 -0.5916 -0.0533 39654TIP3 H175536 9.716 7.026 3.186 2.0568 -0.9301 -3.3915 39654TIP3 H275537 9.825 7.121 3.229 -0.2172 -0.0871 1.0957 39655TIP3 OH275538 10.734 3.762 0.262 -0.2579 0.0461 0.4595 39655TIP3 H175539 10.665 3.825 0.285 -0.2832 0.5587 -0.9290 39655TIP3 H275540 10.795 3.766 0.336 0.0373 2.1659 0.1720 39656TIP3 OH275541 6.703 8.763 1.549 -0.4411 -0.6217 0.6273 39656TIP3 H175542 6.745 8.849 1.544 0.2064 -0.9736 -0.0598 39656TIP3 H275543 6.647 8.769 1.627 -0.6561 0.5236 0.4126 39657TIP3 OH275544 3.491 8.350 2.663 0.1954 -0.6680 -0.3349 39657TIP3 H175545 3.493 8.343 2.567 1.3157 -0.0302 -0.3754 39657TIP3 H275546 3.583 8.346 2.689 -0.0984 -0.7582 0.7149 39658TIP3 OH275547 9.643 10.935 1.032 -0.4944 -0.3407 0.2684 39658TIP3 H175548 9.607 10.852 1.001 1.0953 -0.7583 -0.5422 39658TIP3 H275549 9.656 10.922 1.126 0.7645 -1.4152 -0.0382 39659TIP3 OH275550 2.898 0.825 2.923 -0.2319 0.1970 0.3371 39659TIP3 H175551 2.847 0.886 2.870 0.7849 0.3250 -0.5296 39659TIP3 H275552 2.877 0.849 3.014 0.0446 1.7586 0.0200 39660TIP3 OH275553 6.936 6.869 10.626 -0.0120 -0.3897 -0.0647 39660TIP3 H175554 6.954 6.785 10.669 0.0158 -0.1982 0.3029 39660TIP3 H275555 6.883 6.918 10.689 1.5522 0.6044 0.5580 39661TIP3 OH275556 6.310 0.638 4.178 -0.5427 -0.0765 -0.1577 39661TIP3 H175557 6.259 0.695 4.235 -2.0235 -0.7545 -0.7442 39661TIP3 H275558 6.325 0.559 4.230 3.5272 1.5519 1.5418 39662TIP3 OH275559 5.532 1.312 8.618 0.6593 0.2451 0.0177 39662TIP3 H175560 5.619 1.349 8.603 1.1908 -0.6149 0.8695 39662TIP3 H275561 5.531 1.231 8.568 0.0127 0.6890 -0.7067 39663TIP3 OH275562 6.157 11.812 11.085 -0.0953 0.3296 -0.4539 39663TIP3 H175563 6.252 11.801 11.072 0.1723 1.2785 0.5175 39663TIP3 H275564 6.133 11.742 11.145 0.2403 0.7946 0.2397 39664TIP3 OH275565 9.308 3.190 9.362 -0.2450 0.5370 0.0996 39664TIP3 H175566 9.290 3.110 9.312 0.7077 0.3937 -0.0223 39664TIP3 H275567 9.360 3.161 9.437 1.4470 1.2257 -0.7642 39665TIP3 OH275568 5.383 1.632 12.995 0.3855 -0.0835 -0.1763 39665TIP3 H175569 5.348 1.553 13.036 1.6978 -0.6188 -0.0141 39665TIP3 H275570 5.434 1.600 12.921 0.4709 0.6628 -0.4532 39666TIP3 OH275571 4.271 9.331 12.358 -0.1090 -0.6188 -0.4911 39666TIP3 H175572 4.272 9.250 12.408 -0.9574 1.4446 3.2697 39666TIP3 H275573 4.344 9.382 12.394 -0.6007 0.8962 -1.5409 39667TIP3 OH275574 0.473 3.436 0.864 0.1260 0.0307 0.2084 39667TIP3 H175575 0.460 3.446 0.958 2.7346 0.3753 0.6231 39667TIP3 H275576 0.538 3.365 0.856 -0.1467 -0.0811 -1.3386 39668TIP3 OH275577 7.619 10.081 2.766 -0.6806 0.1381 0.0997 39668TIP3 H175578 7.697 10.030 2.787 -0.3567 0.6192 0.0952 39668TIP3 H275579 7.606 10.069 2.672 -0.8066 -0.2097 0.1623 39669TIP3 OH275580 11.709 9.968 12.325 0.1850 0.0969 0.4716 39669TIP3 H175581 11.765 9.952 12.401 1.2233 -0.2242 -0.3425 39669TIP3 H275582 11.742 10.050 12.288 -0.1109 0.0957 0.2017 39670TIP3 OH275583 9.110 8.184 11.665 -0.2059 -0.7846 0.3469 39670TIP3 H175584 9.047 8.114 11.687 1.0458 -2.2460 -0.4888 39670TIP3 H275585 9.097 8.250 11.732 -2.4475 -1.1532 0.3520 39671TIP3 OH275586 2.365 4.731 11.206 0.1262 -0.0937 0.5307 39671TIP3 H175587 2.423 4.664 11.170 0.0681 -0.4267 1.0545 39671TIP3 H275588 2.370 4.719 11.301 -0.7820 -0.1064 0.5807 39672TIP3 OH275589 11.568 9.006 0.229 -0.1553 0.1490 -0.0781 39672TIP3 H175590 11.631 8.975 0.164 -0.0820 -0.8517 0.4364 39672TIP3 H275591 11.561 9.100 0.214 0.3159 0.0326 -1.1270 39673TIP3 OH275592 2.623 10.397 2.898 0.4440 -0.6826 0.1484 39673TIP3 H175593 2.569 10.475 2.896 0.2525 -0.7234 1.8807 39673TIP3 H275594 2.710 10.428 2.923 0.2846 -1.0415 1.1952 39674TIP3 OH275595 11.690 4.106 10.765 -0.1533 -0.2826 -0.0155 39674TIP3 H175596 11.775 4.087 10.726 -0.2100 0.1361 -0.3585 39674TIP3 H275597 11.694 4.199 10.787 -0.6909 -0.1409 -0.4845 39675TIP3 OH275598 10.631 10.841 11.848 0.0345 0.0463 -0.3377 39675TIP3 H175599 10.548 10.873 11.812 -1.5606 0.6269 3.4054 39675TIP3 H275600 10.697 10.901 11.813 -1.6654 1.8595 -0.5983 39676TIP3 OH275601 6.054 6.310 0.335 0.1738 0.2007 0.1691 39676TIP3 H175602 6.027 6.236 0.281 2.1418 0.5970 -1.5188 39676TIP3 H275603 6.133 6.279 0.380 1.3539 1.3343 -0.9848 39677TIP3 OH275604 4.167 4.478 0.481 -0.4235 0.5153 -0.2356 39677TIP3 H175605 4.125 4.394 0.495 -2.8709 1.4216 -1.6391 39677TIP3 H275606 4.185 4.511 0.569 1.8709 -1.9498 0.3750 39678TIP3 OH275607 6.253 6.540 0.408 0.3405 -0.7067 0.1705 39678TIP3 H175608 6.315 6.495 0.465 1.1166 -0.1090 -0.1654 39678TIP3 H275609 6.309 6.595 0.352 -0.4849 -0.3264 -0.2952 39679TIP3 OH275610 6.019 6.241 1.738 0.0020 -0.1874 -0.2044 39679TIP3 H175611 5.924 6.233 1.745 -0.0166 0.1832 0.0363 39679TIP3 H275612 6.033 6.298 1.662 0.0157 0.1063 0.0179 39680TIP3 OH275613 9.790 5.135 10.918 0.0684 -0.2353 -0.2954 39680TIP3 H175614 9.813 5.172 11.003 -2.4524 -0.1144 0.4070 39680TIP3 H275615 9.833 5.192 10.854 -0.0993 1.2289 0.8463 39681TIP3 OH275616 5.606 7.951 2.810 0.3313 0.7467 0.5688 39681TIP3 H175617 5.576 7.995 2.890 -0.6358 0.5364 0.3318 39681TIP3 H275618 5.583 7.859 2.824 0.8851 0.5799 0.3799 39682TIP3 OH275619 1.880 10.644 9.492 -0.1965 -0.0479 -0.2044 39682TIP3 H175620 1.940 10.650 9.566 0.3451 -1.2284 -0.5291 39682TIP3 H275621 1.794 10.636 9.531 -0.0583 0.6761 0.2761 39683TIP3 OH275622 1.942 7.373 11.800 -0.0406 -0.2062 0.1291 39683TIP3 H175623 2.013 7.371 11.863 -1.4286 0.5592 1.7948 39683TIP3 H275624 1.933 7.282 11.772 0.2198 -0.6914 1.5238 39684TIP3 OH275625 10.673 3.603 11.084 0.0860 0.0123 0.3488 39684TIP3 H175626 10.761 3.565 11.076 0.3543 1.0252 -2.3088 39684TIP3 H275627 10.683 3.671 11.151 1.9186 1.4680 -1.2701 39685TIP3 OH275628 5.204 7.814 8.117 -0.5656 0.0751 0.5687 39685TIP3 H175629 5.168 7.727 8.132 -0.5145 0.2072 1.5682 39685TIP3 H275630 5.130 7.868 8.090 -0.3335 -0.6033 -1.5740 39686TIP3 OH275631 10.757 9.635 0.693 -0.3420 0.3776 -0.4136 39686TIP3 H175632 10.835 9.682 0.665 0.3502 0.1307 0.9983 39686TIP3 H275633 10.687 9.668 0.637 0.5333 1.5281 -0.8587 39687TIP3 OH275634 9.746 1.662 4.634 0.2638 -0.2545 0.0671 39687TIP3 H175635 9.720 1.639 4.723 0.3009 -0.8994 -0.0826 39687TIP3 H275636 9.672 1.711 4.599 0.1141 -0.2892 0.3355 39688TIP3 OH275637 3.562 11.387 12.756 0.3911 -0.1808 0.1791 39688TIP3 H175638 3.542 11.470 12.801 0.5650 -0.1155 0.1355 39688TIP3 H275639 3.482 11.335 12.766 -0.0561 0.3406 -0.5856 39689TIP3 OH275640 4.088 3.869 11.613 0.0829 0.5184 -0.7897 39689TIP3 H175641 4.019 3.931 11.590 0.1974 0.6951 -0.6606 39689TIP3 H275642 4.170 3.918 11.602 0.2119 0.1727 -1.3757 39690TIP3 OH275643 1.848 3.628 2.617 -0.3482 -0.1035 0.1990 39690TIP3 H175644 1.763 3.667 2.594 -0.7405 -0.7131 0.5857 39690TIP3 H275645 1.834 3.591 2.704 -0.4521 -2.4798 -0.7722 39691TIP3 OH275646 2.914 1.104 0.331 0.3493 0.5211 -0.3276 39691TIP3 H175647 2.882 1.031 0.383 -0.1845 0.2800 -0.9802 39691TIP3 H275648 2.851 1.113 0.260 0.4786 1.5369 -0.3301 39692TIP3 OH275649 9.266 4.412 8.490 0.3497 0.3982 -0.2096 39692TIP3 H175650 9.218 4.370 8.418 -0.3989 0.6958 0.1134 39692TIP3 H275651 9.358 4.392 8.471 0.0755 -0.6092 -0.5590 39693TIP3 OH275652 2.651 7.047 3.078 -0.0323 0.3247 -0.2499 39693TIP3 H175653 2.650 7.131 3.033 2.5236 0.2920 -0.5220 39693TIP3 H275654 2.730 7.003 3.045 -1.6107 -2.4711 -0.6154 39694TIP3 OH275655 4.221 9.742 1.006 -0.5296 -0.3321 -0.0941 39694TIP3 H175656 4.260 9.729 1.092 -2.2787 0.0236 0.8088 39694TIP3 H275657 4.167 9.821 1.016 -0.5661 -0.1506 -1.5851 39695TIP3 OH275658 6.705 5.986 1.564 0.3511 -0.4059 -0.2147 39695TIP3 H175659 6.690 5.996 1.470 -0.2313 -2.0073 -0.3188 39695TIP3 H275660 6.633 6.035 1.604 1.9296 2.3332 -0.5104 39696TIP3 OH275661 9.890 4.604 9.155 -0.3129 -0.7856 -0.4697 39696TIP3 H175662 9.856 4.581 9.069 -1.6271 -1.7531 0.2855 39696TIP3 H275663 9.950 4.533 9.178 0.1555 -0.4521 -0.6300 39697TIP3 OH275664 1.756 4.710 2.746 0.8973 -0.1196 0.3541 39697TIP3 H175665 1.838 4.664 2.765 0.4441 -0.6244 1.1577 39697TIP3 H275666 1.751 4.779 2.813 1.8317 1.4974 -1.1612 39698TIP3 OH275667 4.702 2.813 3.605 -0.4865 -0.2641 0.5116 39698TIP3 H175668 4.680 2.740 3.548 -1.4368 -0.7277 1.4340 39698TIP3 H275669 4.676 2.891 3.556 -1.2780 -0.6505 0.3081 39699TIP3 OH275670 0.463 11.075 12.107 0.1792 -0.3273 -0.1318 39699TIP3 H175671 0.497 10.990 12.078 0.6833 -0.4052 0.6738 39699TIP3 H275672 0.519 11.100 12.181 -0.0541 0.6423 -0.2644 39700TIP3 OH275673 5.233 9.266 2.299 -0.3325 0.1600 -0.0859 39700TIP3 H175674 5.183 9.202 2.350 0.4318 -0.6826 -0.3688 39700TIP3 H275675 5.280 9.214 2.234 -0.7232 1.1483 -1.1922 39701TIP3 OH275676 0.973 1.002 9.742 -0.4895 -0.0547 -0.0743 39701TIP3 H175677 1.024 1.082 9.742 0.4910 -0.6550 -1.5324 39701TIP3 H275678 0.886 1.028 9.711 -0.0513 0.3675 -0.9517 39702TIP3 OH275679 2.256 2.506 8.886 -0.0328 -0.4969 -0.0800 39702TIP3 H175680 2.284 2.498 8.977 -1.5936 -0.4842 0.4326 39702TIP3 H275681 2.316 2.570 8.848 -1.8754 2.8309 2.1050 39703TIP3 OH275682 3.177 11.244 3.365 -0.0436 -0.4277 -0.9377 39703TIP3 H175683 3.257 11.220 3.412 -0.5558 0.0664 0.2127 39703TIP3 H275684 3.206 11.306 3.298 0.5098 -0.0679 -0.3767 39704TIP3 OH275685 0.881 2.564 0.627 0.2397 0.1941 0.5039 39704TIP3 H175686 0.951 2.513 0.666 0.8615 0.5159 -0.1648 39704TIP3 H275687 0.926 2.629 0.572 -0.5778 -0.9579 -1.6622 39705TIP3 OH275688 0.907 2.366 8.529 0.3264 -0.5485 0.3833 39705TIP3 H175689 0.832 2.308 8.537 0.7480 -1.2386 -0.4475 39705TIP3 H275690 0.872 2.445 8.488 -0.5376 0.4151 2.8174 39706TIP3 OH275691 0.585 2.195 9.997 0.5744 -0.2900 -0.0035 39706TIP3 H175692 0.561 2.153 10.079 1.7104 -0.9150 0.0350 39706TIP3 H275693 0.504 2.198 9.946 0.2925 -1.8689 0.2956 39707TIP3 OH275694 5.649 3.387 0.115 -0.9107 -0.2241 0.3551 39707TIP3 H175695 5.658 3.301 0.157 -1.4714 -1.0295 -1.0962 39707TIP3 H275696 5.597 3.370 0.036 -0.6562 1.3798 -0.1965 39708TIP3 OH275697 8.779 9.078 9.896 0.2966 0.0788 0.2931 39708TIP3 H175698 8.719 9.094 9.969 0.6973 1.3411 0.3707 39708TIP3 H275699 8.735 9.116 9.820 -0.2825 -1.5418 -0.2279 39709TIP3 OH275700 10.060 1.780 12.296 -0.8965 1.0539 -0.6516 39709TIP3 H175701 10.086 1.756 12.384 -0.3408 0.0870 -1.0676 39709TIP3 H275702 10.040 1.874 12.301 -3.5465 0.4751 1.1091 39710TIP3 OH275703 9.383 5.531 4.799 0.0227 0.3979 0.1542 39710TIP3 H175704 9.455 5.531 4.862 0.0672 -0.8278 0.1200 39710TIP3 H275705 9.304 5.536 4.853 0.1036 2.2794 0.1758 39711TIP3 OH275706 9.505 10.820 2.983 0.1221 0.6593 -0.4251 39711TIP3 H175707 9.509 10.771 3.065 1.4487 -0.1969 -0.9553 39711TIP3 H275708 9.416 10.857 2.980 -0.0614 0.3980 1.1953 39712TIP3 OH275709 10.094 8.564 1.743 0.1772 -0.2148 0.1944 39712TIP3 H175710 10.188 8.563 1.762 0.1786 1.1195 0.3710 39712TIP3 H275711 10.088 8.588 1.651 -0.0044 1.6277 0.6483 39713TIP3 OH275712 2.683 5.690 9.358 0.2243 -0.0414 0.2442 39713TIP3 H175713 2.621 5.702 9.430 0.1471 -0.5782 0.2774 39713TIP3 H275714 2.676 5.596 9.337 0.7800 -0.0367 0.0289 39714TIP3 OH275715 9.066 0.285 3.366 0.0228 0.2289 -0.3889 39714TIP3 H175716 9.142 0.274 3.423 0.9417 0.7720 -1.4666 39714TIP3 H275717 9.028 0.198 3.359 0.3148 0.0221 0.4602 39715TIP3 OH275718 11.403 2.472 1.342 -0.1712 -0.4660 -0.1360 39715TIP3 H175719 11.309 2.460 1.329 0.0057 -0.7529 -1.1613 39715TIP3 H275720 11.435 2.506 1.259 0.7552 -1.1040 -0.0578 39716TIP3 OH275721 4.455 2.655 8.846 -0.8836 -0.6720 0.6786 39716TIP3 H175722 4.508 2.668 8.925 -0.9597 1.4579 0.4377 39716TIP3 H275723 4.413 2.740 8.831 0.2180 -0.5697 -2.4309 39717TIP3 OH275724 5.715 11.274 9.334 0.1934 0.0275 -0.1345 39717TIP3 H175725 5.681 11.184 9.336 2.6636 -0.9978 1.2868 39717TIP3 H275726 5.637 11.329 9.326 -1.3412 -2.2259 -2.9199 39718TIP3 OH275727 -0.022 8.711 10.197 -0.2313 -0.5468 -0.0322 39718TIP3 H175728 0.064 8.669 10.192 -0.9074 -1.9093 -1.1024 39718TIP3 H275729 -0.004 8.802 10.221 1.4387 -0.9955 0.5008 39719TIP3 OH275730 4.209 3.110 9.818 -0.0266 0.0002 -0.6671 39719TIP3 H175731 4.276 3.077 9.879 -0.9849 -2.3701 -0.7890 39719TIP3 H275732 4.126 3.081 9.856 -0.8796 1.3752 -1.4213 39720TIP3 OH275733 11.597 0.730 9.830 -0.0314 -0.0523 -0.1608 39720TIP3 H175734 11.514 0.769 9.859 0.5534 1.0413 0.0830 39720TIP3 H275735 11.595 0.641 9.866 -1.3952 -0.2839 -0.7344 39721TIP3 OH275736 2.307 7.991 3.434 0.8239 0.3390 -0.0167 39721TIP3 H175737 2.291 7.899 3.413 -0.4816 0.3119 1.0132 39721TIP3 H275738 2.400 7.993 3.459 1.0746 -0.5415 -0.8060 39722TIP3 OH275739 3.568 0.237 11.914 0.2674 0.0261 0.4418 39722TIP3 H175740 3.539 0.312 11.863 0.0072 1.1511 2.1777 39722TIP3 H275741 3.656 0.218 11.880 -0.1837 0.2278 -0.9244 39723TIP3 OH275742 2.605 7.268 2.185 -0.0363 0.5812 -0.8845 39723TIP3 H175743 2.528 7.281 2.131 -1.4130 -1.4086 0.4937 39723TIP3 H275744 2.600 7.337 2.251 -0.6863 0.4081 -0.7531 39724TIP3 OH275745 11.089 4.251 8.600 0.3830 0.3248 -0.9124 39724TIP3 H175746 11.138 4.170 8.580 0.3081 -0.4670 1.6984 39724TIP3 H275747 11.007 4.241 8.553 -0.9699 -2.7409 1.7062 39725TIP3 OH275748 10.252 1.958 1.515 0.2602 -0.1251 0.3280 39725TIP3 H175749 10.192 1.938 1.443 0.6902 1.3338 -0.4736 39725TIP3 H275750 10.319 2.013 1.476 1.3077 -0.4856 1.5514 39726TIP3 OH275751 1.451 8.436 10.557 0.1938 0.0719 -0.1433 39726TIP3 H175752 1.492 8.486 10.486 0.1276 1.7496 0.9419 39726TIP3 H275753 1.435 8.350 10.520 2.2033 0.2055 -1.4607 39727TIP3 OH275754 10.183 5.800 10.420 -0.3557 -0.1459 0.2325 39727TIP3 H175755 10.169 5.705 10.419 2.3922 -0.6425 -0.0598 39727TIP3 H275756 10.116 5.835 10.362 -2.0109 -1.7833 1.0571 39728TIP3 OH275757 6.434 3.820 11.156 -0.2064 0.0147 -0.4794 39728TIP3 H175758 6.344 3.800 11.183 0.5656 -0.3871 2.0104 39728TIP3 H275759 6.429 3.907 11.116 -1.9015 -0.6268 -1.7950 39729TIP3 OH275760 5.202 5.782 11.272 -0.6656 0.2290 0.4327 39729TIP3 H175761 5.128 5.777 11.212 -0.8604 -1.3531 0.7738 39729TIP3 H275762 5.170 5.833 11.346 -0.7619 1.2596 -0.2904 39730TIP3 OH275763 10.701 4.047 11.658 0.0274 0.6021 0.7256 39730TIP3 H175764 10.680 3.991 11.733 0.3092 0.1759 0.4899 39730TIP3 H275765 10.631 4.112 11.656 0.7065 1.4191 2.1532 39731TIP3 OH275766 0.523 10.862 11.878 -0.0026 0.0195 -0.2952 39731TIP3 H175767 0.595 10.845 11.817 0.8753 2.0833 0.0704 39731TIP3 H275768 0.449 10.886 11.822 -0.2809 -1.5701 -0.6486 39732TIP3 OH275769 8.070 11.651 12.525 -0.3419 -0.1653 -0.2523 39732TIP3 H175770 8.037 11.579 12.472 0.1560 -0.8171 0.3130 39732TIP3 H275771 8.152 11.678 12.482 0.8938 -1.7210 1.0033 39733TIP3 OH275772 6.860 3.719 4.044 -0.2091 -0.4372 0.1141 39733TIP3 H175773 6.887 3.799 3.999 0.7487 -0.0351 1.3457 39733TIP3 H275774 6.776 3.696 4.003 1.6266 -1.4359 -3.5036 39734TIP3 OH275775 5.998 8.204 12.835 0.0493 -0.7583 0.1106 39734TIP3 H175776 6.003 8.272 12.769 0.8442 -0.2550 0.6725 39734TIP3 H275777 5.931 8.233 12.896 3.0401 1.6739 2.6219 39735TIP3 OH275778 6.375 4.709 0.114 -0.6496 -0.0562 -0.2608 39735TIP3 H175779 6.284 4.680 0.106 -0.5810 -0.2500 -0.3370 39735TIP3 H275780 6.427 4.635 0.082 -0.4733 0.1283 -0.4050 39736TIP3 OH275781 8.632 3.981 2.200 0.1138 -0.3661 -0.0550 39736TIP3 H175782 8.602 3.929 2.275 1.8122 -1.7112 -0.2302 39736TIP3 H275783 8.583 3.947 2.126 0.1509 -0.7025 0.0708 39737TIP3 OH275784 2.008 5.492 9.854 -0.0835 -0.7435 -0.0128 39737TIP3 H175785 2.056 5.425 9.901 -0.5646 -0.6373 0.6413 39737TIP3 H275786 2.023 5.573 9.903 2.5054 0.2174 -2.1085 39738TIP3 OH275787 4.475 11.182 3.456 -0.2114 -0.1004 0.2093 39738TIP3 H175788 4.418 11.105 3.454 -1.6220 0.9195 -1.0168 39738TIP3 H275789 4.450 11.228 3.536 -1.2570 0.4305 -0.4100 39739TIP3 OH275790 5.122 3.126 12.683 -0.2303 0.3764 -0.0194 39739TIP3 H175791 5.044 3.171 12.652 0.2310 1.5906 0.5172 39739TIP3 H275792 5.127 3.148 12.776 0.7032 0.2536 -0.0331 39740TIP3 OH275793 2.881 11.765 1.197 0.2555 -0.3664 0.0216 39740TIP3 H175794 2.810 11.808 1.148 2.0515 -0.2684 -2.7333 39740TIP3 H275795 2.906 11.828 1.264 -1.3782 0.1488 0.1838 39741TIP3 OH275796 2.699 10.147 8.651 0.2078 0.0103 0.1912 39741TIP3 H175797 2.707 10.228 8.701 1.1323 0.4028 -0.5655 39741TIP3 H275798 2.647 10.171 8.574 0.7916 -0.0077 -0.2195 39742TIP3 OH275799 6.292 10.844 8.493 -0.6142 0.8346 0.4156 39742TIP3 H175800 6.281 10.887 8.408 2.4697 1.3571 0.1922 39742TIP3 H275801 6.370 10.884 8.531 -0.1750 -1.4888 2.1918 39743TIP3 OH275802 6.106 10.815 9.349 0.0469 -0.1637 0.8268 39743TIP3 H175803 6.120 10.850 9.261 -0.8552 -0.3708 0.5930 39743TIP3 H275804 6.194 10.802 9.383 0.4092 0.0923 0.0228 39744TIP3 OH275805 5.200 7.029 1.784 -0.1483 0.4771 -0.0564 39744TIP3 H175806 5.108 7.034 1.811 -0.2470 1.1865 -0.4993 39744TIP3 H275807 5.241 7.105 1.825 -0.3824 1.8142 -2.1523 39745TIP3 OH275808 11.052 9.874 4.054 0.5502 -0.0166 0.5169 39745TIP3 H175809 11.123 9.817 4.026 1.1845 1.3660 -0.8487 39745TIP3 H275810 11.095 9.957 4.075 -0.6279 0.8514 -0.3338 39746TIP3 OH275811 4.566 10.289 11.661 0.0099 0.0071 -0.2629 39746TIP3 H175812 4.595 10.379 11.673 0.4426 -0.0717 -0.6687 39746TIP3 H275813 4.551 10.282 11.567 1.2890 -0.7162 -0.4464 39747TIP3 OH275814 5.278 0.040 10.630 -0.3947 0.3334 0.0217 39747TIP3 H175815 5.284 0.060 10.536 0.9228 -2.0161 -0.4671 39747TIP3 H275816 5.186 0.055 10.652 -0.8384 0.4788 -1.7492 39748TIP3 OH275817 1.992 9.649 1.773 0.3505 0.5968 0.0752 39748TIP3 H175818 2.067 9.613 1.820 -0.1751 0.7054 1.0205 39748TIP3 H275819 1.999 9.744 1.784 -0.7832 0.5447 1.5658 39749TIP3 OH275820 11.318 4.168 12.760 0.3729 -0.5453 -0.4174 39749TIP3 H175821 11.373 4.228 12.710 1.0817 -0.1392 0.8341 39749TIP3 H275822 11.249 4.223 12.798 0.7634 -0.5848 0.3627 39750TIP3 OH275823 8.821 5.058 10.821 0.0620 0.4712 0.4031 39750TIP3 H175824 8.739 5.107 10.819 -0.2865 -0.1119 -0.0817 39750TIP3 H275825 8.885 5.117 10.782 -0.1847 0.8427 0.5639 39751TIP3 OH275826 5.326 3.334 0.677 0.3927 0.0486 -0.3543 39751TIP3 H175827 5.368 3.384 0.747 -2.2588 -0.4982 1.8147 39751TIP3 H275828 5.327 3.244 0.707 -1.5278 -0.0930 -0.5548 39752TIP3 OH275829 8.032 0.513 2.738 -0.2246 0.0697 -0.4454 39752TIP3 H175830 8.056 0.495 2.829 -0.6422 -0.1700 -0.3847 39752TIP3 H275831 8.116 0.520 2.693 -0.0130 0.1960 -0.0426 39753TIP3 OH275832 8.569 8.629 2.856 0.0789 -0.1377 0.3589 39753TIP3 H175833 8.518 8.551 2.832 1.6946 -1.5984 1.4503 39753TIP3 H275834 8.622 8.601 2.930 -0.8748 2.6545 2.2589 39754TIP3 OH275835 1.309 8.511 1.229 -0.3491 -0.6909 -0.0314 39754TIP3 H175836 1.389 8.459 1.234 0.1411 0.1388 1.2234 39754TIP3 H275837 1.321 8.580 1.295 -1.4631 0.3280 -0.8557 39755TIP3 OH275838 8.130 6.492 8.815 0.1357 -0.3046 0.1908 39755TIP3 H175839 8.207 6.451 8.855 0.0628 -0.8701 -0.2257 39755TIP3 H275840 8.076 6.417 8.786 -2.1368 -0.0846 3.3370 39756TIP3 OH275841 9.848 8.985 1.897 -0.3683 -0.0045 0.3238 39756TIP3 H175842 9.908 9.024 1.833 1.7954 -1.6540 1.2195 39756TIP3 H275843 9.883 9.012 1.982 0.5078 -2.7557 0.9381 39757TIP3 OH275844 10.582 10.460 4.583 -0.3208 -0.0345 -0.1593 39757TIP3 H175845 10.500 10.442 4.537 -0.9282 0.8571 0.5453 39757TIP3 H275846 10.560 10.456 4.675 0.1304 1.4479 0.0437 39758TIP3 OH275847 0.493 11.862 4.560 -0.0310 -0.3161 -0.6795 39758TIP3 H175848 0.526 11.892 4.645 1.4633 -1.9161 -0.6334 39758TIP3 H275849 0.472 11.769 4.574 2.1539 -1.1930 -2.4831 39759TIP3 OH275850 2.743 9.651 4.371 -0.1869 0.5886 -0.0282 39759TIP3 H175851 2.772 9.672 4.460 0.5091 0.5917 -0.2535 39759TIP3 H275852 2.802 9.582 4.341 -1.4088 -0.5501 0.0808 39760TIP3 OH275853 6.878 0.826 12.175 0.1742 -0.1407 -0.1151 39760TIP3 H175854 6.793 0.785 12.190 0.7731 -1.7224 -0.8025 39760TIP3 H275855 6.885 0.894 12.242 -1.5833 -0.0332 -0.0033 39761TIP3 OH275856 8.532 6.504 2.476 -0.5048 -0.2892 0.2490 39761TIP3 H175857 8.527 6.408 2.479 -0.1987 -0.3109 0.1274 39761TIP3 H275858 8.450 6.533 2.515 -0.6742 -0.6025 0.1361 39762TIP3 OH275859 9.150 3.728 2.378 -0.1327 -0.1427 0.1489 39762TIP3 H175860 9.060 3.759 2.383 -0.1136 -0.2017 1.1901 39762TIP3 H275861 9.142 3.632 2.383 -0.1671 -0.3492 -2.5906 39763TIP3 OH275862 4.348 3.972 8.994 -0.3451 -0.2424 -0.2481 39763TIP3 H175863 4.321 4.055 8.955 -1.1921 -0.8953 -1.0744 39763TIP3 H275864 4.441 3.985 9.015 -0.6853 1.2293 0.5101 39764TIP3 OH275865 0.835 8.063 4.148 0.0929 0.1657 0.1073 39764TIP3 H175866 0.793 8.012 4.217 -0.7975 1.5262 0.5935 39764TIP3 H275867 0.915 8.096 4.188 -0.3728 0.8699 0.4883 39765TIP3 OH275868 9.587 10.671 11.623 -0.2570 0.0832 -0.1888 39765TIP3 H175869 9.563 10.721 11.545 -1.1108 0.1647 0.1144 39765TIP3 H275870 9.621 10.588 11.589 0.4842 0.5761 -0.6740 39766TIP3 OH275871 3.804 5.403 4.445 0.2195 0.3355 -0.5978 39766TIP3 H175872 3.823 5.310 4.453 0.8470 0.3199 -2.0092 39766TIP3 H275873 3.883 5.446 4.479 -0.6467 0.4119 1.4582 39767TIP3 OH275874 6.508 1.689 0.112 -0.0829 -0.1120 0.0973 39767TIP3 H175875 6.509 1.718 0.204 -1.6839 -1.1505 0.4729 39767TIP3 H275876 6.548 1.761 0.064 0.6762 0.5130 1.5879 39768TIP3 OH275877 3.845 7.021 1.138 -0.6440 0.0880 0.1892 39768TIP3 H175878 3.750 7.019 1.132 -0.6599 -2.3956 0.2785 39768TIP3 H275879 3.863 7.062 1.223 -1.6505 0.4140 0.2468 39769TIP3 OH275880 10.810 11.092 10.162 -0.2456 -0.1716 -0.0710 39769TIP3 H175881 10.835 11.178 10.196 -2.8008 0.0355 1.4980 39769TIP3 H275882 10.893 11.044 10.158 0.9164 1.5483 1.3932 39770TIP3 OH275883 3.313 5.059 0.764 0.0015 0.3193 -0.6429 39770TIP3 H175884 3.317 5.150 0.737 0.3866 0.6012 0.3162 39770TIP3 H275885 3.388 5.018 0.721 1.2634 1.0022 0.8078 39771TIP3 OH275886 6.169 9.579 9.326 0.2545 0.3565 -0.4065 39771TIP3 H175887 6.115 9.505 9.356 1.1498 0.3089 1.1903 39771TIP3 H275888 6.244 9.538 9.283 1.2308 0.2549 1.3086 39772TIP3 OH275889 7.029 3.003 10.475 0.1901 0.4476 -0.5118 39772TIP3 H175890 7.077 3.010 10.558 -0.1761 -0.0148 -0.2537 39772TIP3 H275891 7.097 2.994 10.409 0.5268 -3.8001 0.1624 39773TIP3 OH275892 3.275 4.470 10.622 0.3214 0.1402 0.5116 39773TIP3 H175893 3.215 4.413 10.670 0.5271 -2.2513 -1.7774 39773TIP3 H275894 3.228 4.491 10.541 1.0403 1.6598 0.4570 39774TIP3 OH275895 2.766 8.396 0.562 -0.7422 -0.3369 0.6399 39774TIP3 H175896 2.737 8.457 0.494 -1.5645 0.4288 1.6368 39774TIP3 H275897 2.861 8.395 0.554 -0.7300 0.8209 0.3625 39775TIP3 OH275898 4.395 2.334 4.838 -0.2198 0.3128 -0.2159 39775TIP3 H175899 4.302 2.326 4.817 -1.0041 -0.3448 2.9932 39775TIP3 H275900 4.419 2.422 4.811 -2.4081 1.3006 0.9091 39776TIP3 OH275901 7.428 1.054 9.743 -0.4540 -0.1438 0.1160 39776TIP3 H175902 7.453 0.964 9.722 -1.0494 -0.4423 0.6625 39776TIP3 H275903 7.397 1.050 9.833 0.3230 0.7760 0.4498 39777TIP3 OH275904 1.910 4.066 2.168 -0.5606 0.1085 -0.0653 39777TIP3 H175905 1.885 4.158 2.163 0.8449 0.4579 -1.5613 39777TIP3 H275906 1.918 4.038 2.076 1.5226 -0.7623 0.3187 39778TIP3 OH275907 2.146 9.437 8.574 -0.0634 -0.3164 -0.5527 39778TIP3 H175908 2.087 9.510 8.592 -2.0842 -0.8225 -4.2570 39778TIP3 H275909 2.091 9.359 8.586 1.2071 -1.1106 0.3621 39779TIP3 OH275910 0.249 5.462 10.843 -0.1518 -0.5162 -0.6773 39779TIP3 H175911 0.183 5.480 10.911 0.4204 -1.5406 0.1745 39779TIP3 H275912 0.255 5.544 10.794 -1.9440 -0.3369 -0.6881 39780TIP3 OH275913 8.408 7.190 11.346 0.2411 0.1176 -0.0814 39780TIP3 H175914 8.432 7.226 11.261 1.1045 -0.8695 -0.2757 39780TIP3 H275915 8.312 7.194 11.348 0.2747 1.6173 -0.4257 39781TIP3 OH275916 5.029 7.937 9.112 0.0387 0.2336 -0.2520 39781TIP3 H175917 4.993 7.960 9.198 -2.6302 -1.2919 -0.8502 39781TIP3 H275918 5.032 7.841 9.113 -0.2138 0.1890 -1.9133 39782TIP3 OH275919 4.529 10.927 0.158 0.4302 -0.1922 0.1368 39782TIP3 H175920 4.497 11.016 0.143 -1.2280 -0.7475 0.2108 39782TIP3 H275921 4.616 10.926 0.117 -0.3149 0.9013 -1.6259 39783TIP3 OH275922 10.065 2.023 9.725 -0.3213 0.0126 -0.4342 39783TIP3 H175923 9.992 1.961 9.729 -1.6289 1.4870 -0.2018 39783TIP3 H275924 10.141 1.970 9.704 -1.2421 -1.7760 0.4974 39784TIP3 OH275925 10.818 3.775 1.621 -0.4514 0.3782 0.0710 39784TIP3 H175926 10.906 3.795 1.652 -0.1383 0.4235 -0.8450 39784TIP3 H275927 10.810 3.680 1.631 -0.2973 0.3732 0.1459 39785TIP3 OH275928 9.796 8.274 4.384 -0.1096 0.6321 0.2351 39785TIP3 H175929 9.754 8.357 4.404 -1.8019 0.1575 -1.0551 39785TIP3 H275930 9.827 8.285 4.294 -1.5995 -0.5453 -0.4671 39786TIP3 OH275931 3.898 4.606 2.398 -0.0206 -0.0893 -0.2298 39786TIP3 H175932 3.868 4.631 2.486 -0.5974 -0.9728 -0.1623 39786TIP3 H275933 3.988 4.578 2.411 0.1171 0.4372 -0.0352 39787TIP3 OH275934 11.728 7.229 4.440 0.1106 -0.2332 0.2701 39787TIP3 H175935 11.658 7.167 4.421 -0.6609 0.8173 -0.3734 39787TIP3 H275936 11.699 7.275 4.519 0.0145 0.2791 -0.0593 39788TIP3 OH275937 2.419 11.451 3.079 0.1934 -0.3028 0.1732 39788TIP3 H175938 2.377 11.459 3.164 3.0577 0.8086 1.6176 39788TIP3 H275939 2.492 11.390 3.094 1.3294 0.6544 -1.1887 39789TIP3 OH275940 8.188 4.475 1.101 -0.2577 0.2525 -0.0140 39789TIP3 H175941 8.148 4.436 1.023 -0.5657 1.8895 -0.7185 39789TIP3 H275942 8.278 4.494 1.075 -0.9013 2.6659 -0.7342 39790TIP3 OH275943 3.385 3.427 3.654 0.5488 0.0132 0.0614 39790TIP3 H175944 3.348 3.347 3.616 0.7891 0.2453 -0.6856 39790TIP3 H275945 3.339 3.498 3.608 2.9949 0.3515 -2.1017 39791TIP3 OH275946 11.200 3.023 11.306 0.3695 -0.2882 0.6275 39791TIP3 H175947 11.232 3.003 11.394 -0.2011 -1.3561 0.6172 39791TIP3 H275948 11.145 2.947 11.283 2.4019 -1.2241 -1.5780 39792TIP3 OH275949 4.723 8.150 9.436 0.7684 0.1667 -0.7037 39792TIP3 H175950 4.724 8.230 9.489 -0.7873 -1.2837 1.7076 39792TIP3 H275951 4.649 8.161 9.376 -0.1870 0.1200 0.4254 39793TIP3 OH275952 1.796 9.621 12.159 0.1752 0.7014 -0.3247 39793TIP3 H175953 1.801 9.581 12.245 -0.3683 -2.6900 -1.7096 39793TIP3 H275954 1.878 9.595 12.116 -0.8129 -0.2567 -1.7433 39794TIP3 OH275955 11.179 5.237 0.270 -0.8307 0.1197 0.6092 39794TIP3 H175956 11.267 5.201 0.270 -0.3076 1.3416 0.3771 39794TIP3 H275957 11.133 5.189 0.338 0.3808 0.2983 1.5892 39795TIP3 OH275958 6.992 6.563 10.387 0.1934 -0.5991 -0.2143 39795TIP3 H175959 6.915 6.587 10.336 0.2721 -2.5271 -1.3589 39795TIP3 H275960 6.958 6.537 10.472 -0.4306 -1.2507 -0.6490 39796TIP3 OH275961 9.134 2.281 9.474 0.2922 -0.1340 0.5179 39796TIP3 H175962 9.072 2.249 9.540 0.7453 -1.0954 0.5001 39796TIP3 H275963 9.219 2.250 9.504 0.4152 -1.3075 -0.9242 39797TIP3 OH275964 5.343 10.274 8.534 0.0217 0.3145 0.1820 39797TIP3 H175965 5.265 10.227 8.562 -0.3589 0.4148 -0.6899 39797TIP3 H275966 5.395 10.283 8.614 -1.5757 1.6703 1.1346 39798TIP3 OH275967 1.118 1.777 2.281 -0.5143 -0.5692 -0.2958 39798TIP3 H175968 1.066 1.760 2.360 -0.8088 -1.6169 -0.6933 39798TIP3 H275969 1.055 1.774 2.209 -0.0941 -0.6780 -0.6644 39799TIP3 OH275970 0.066 7.845 1.089 0.5779 0.1010 0.2691 39799TIP3 H175971 0.040 7.830 0.998 -0.8694 0.8002 0.5304 39799TIP3 H275972 0.156 7.813 1.094 0.9156 0.6265 -1.5647 39800TIP3 OH275973 6.117 6.032 0.860 0.3294 -0.3616 -0.4784 39800TIP3 H175974 6.173 6.064 0.931 0.8243 -0.3831 -0.8592 39800TIP3 H275975 6.175 5.982 0.803 0.1351 0.4401 -1.4111 39801TIP3 OH275976 9.655 5.687 10.948 -0.1973 -1.0598 0.3901 39801TIP3 H175977 9.582 5.694 11.009 -0.3751 2.3292 -0.0231 39801TIP3 H275978 9.731 5.672 11.004 -0.7252 -0.8230 1.1941 39802TIP3 OH275979 10.299 9.264 4.384 -0.6487 -0.6491 -0.3995 39802TIP3 H175980 10.254 9.347 4.366 -1.0358 -0.2301 2.1156 39802TIP3 H275981 10.377 9.268 4.330 -0.5372 1.4989 -0.1894 39803TIP3 OH275982 5.345 9.171 0.341 0.1127 -0.1490 0.1649 39803TIP3 H175983 5.312 9.248 0.387 -1.3310 0.3104 -1.5451 39803TIP3 H275984 5.439 9.170 0.361 0.1759 2.0778 0.2115 39804TIP3 OH275985 6.466 10.527 0.501 0.2417 -0.6667 0.1616 39804TIP3 H175986 6.464 10.435 0.474 0.5084 -1.5243 2.7371 39804TIP3 H275987 6.374 10.553 0.504 0.1818 -0.7451 -0.8750 39805TIP3 OH275988 3.540 3.460 12.171 0.4676 0.0337 0.3155 39805TIP3 H175989 3.479 3.411 12.226 1.4496 -1.3172 0.2750 39805TIP3 H275990 3.555 3.542 12.218 -0.6960 0.0160 0.7427 39806TIP3 OH275991 0.925 9.869 4.195 -0.5969 0.3140 0.1588 39806TIP3 H175992 0.983 9.892 4.269 0.7164 -0.9190 -0.4311 39806TIP3 H275993 0.858 9.937 4.196 -0.3510 0.6168 2.1921 39807TIP3 OH275994 4.556 11.308 0.508 0.1995 0.1655 0.1209 39807TIP3 H175995 4.473 11.306 0.554 0.2100 0.4628 0.1533 39807TIP3 H275996 4.583 11.400 0.509 -0.2290 0.3345 -1.2342 39808TIP3 OH275997 10.209 2.535 2.446 0.4865 -0.1696 0.1760 39808TIP3 H175998 10.238 2.486 2.523 0.0317 -0.2453 0.2999 39808TIP3 H275999 10.221 2.627 2.471 -1.6929 -0.0895 1.1933 39809TIP3 OH276000 10.868 5.777 0.953 -0.6031 0.3712 0.4771 39809TIP3 H176001 10.933 5.827 1.002 0.6838 -0.2186 -0.5667 39809TIP3 H276002 10.801 5.755 1.018 1.4031 -1.0446 2.2040 39810TIP3 OH276003 10.722 3.747 11.805 -0.1711 0.0264 -0.0490 39810TIP3 H176004 10.650 3.803 11.775 -0.9605 1.3104 3.7228 39810TIP3 H276005 10.683 3.660 11.811 -0.9462 0.3990 0.4348 39811TIP3 OH276006 10.119 10.080 1.087 -0.3390 0.4073 -0.2844 39811TIP3 H176007 10.212 10.078 1.111 -0.2437 0.1968 -0.6558 39811TIP3 H276008 10.089 9.990 1.097 -0.9750 0.7844 1.5752 39812TIP3 OH276009 8.952 10.989 8.448 0.0381 0.4046 0.0316 39812TIP3 H176010 8.976 11.058 8.511 -0.7362 0.8926 -0.1913 39812TIP3 H276011 8.988 11.019 8.365 0.7033 -0.0378 0.1547 39813TIP3 OH276012 11.288 8.445 10.570 -0.8893 0.3169 0.4518 39813TIP3 H176013 11.294 8.366 10.624 0.3698 -1.1716 -1.6663 39813TIP3 H276014 11.218 8.426 10.507 -1.4667 1.4558 0.7343 39814TIP3 OH276015 7.502 0.013 11.250 -0.3564 -0.2293 0.2613 39814TIP3 H176016 7.459 0.067 11.183 0.2527 -0.5190 -0.3725 39814TIP3 H276017 7.583 -0.017 11.209 1.1385 1.3706 1.8750 39815TIP3 OH276018 3.718 0.771 2.521 0.5916 -0.3053 0.1899 39815TIP3 H176019 3.805 0.733 2.510 1.2567 1.1689 0.1176 39815TIP3 H276020 3.722 0.855 2.475 -0.7781 -0.0719 0.4432 39816TIP3 OH276021 10.009 2.580 2.255 -0.5370 -0.1022 0.0258 39816TIP3 H176022 10.089 2.567 2.307 -0.4252 -0.4720 -0.2342 39816TIP3 H276023 9.966 2.656 2.295 -0.6343 -0.6001 0.8728 39817TIP3 OH276024 9.426 5.989 3.919 -0.6457 0.5627 0.4599 39817TIP3 H176025 9.341 6.027 3.941 -0.0830 0.8025 2.4348 39817TIP3 H276026 9.458 6.042 3.845 -2.6729 -0.2896 -1.1138 39818TIP3 OH276027 7.962 2.940 9.995 0.4973 0.0286 0.0593 39818TIP3 H176028 8.058 2.938 9.999 0.4713 0.7167 2.7580 39818TIP3 H276029 7.936 2.848 10.001 0.9947 -0.0623 1.0553 39819TIP3 OH276030 7.905 2.235 3.764 0.1410 0.5306 0.1653 39819TIP3 H176031 7.992 2.227 3.804 -0.0340 -3.3438 0.1000 39819TIP3 H276032 7.921 2.234 3.670 0.0579 -2.0239 0.1113 39820TIP3 OH276033 8.936 7.147 12.914 0.4873 -0.2570 -0.3474 39820TIP3 H176034 9.027 7.172 12.934 -0.7094 2.3195 2.7144 39820TIP3 H276035 8.897 7.226 12.877 -0.6637 -1.2420 -1.3492 39821TIP3 OH276036 0.614 4.532 10.703 0.0124 0.3509 0.7053 39821TIP3 H176037 0.652 4.620 10.696 -0.6617 0.5512 -4.7316 39821TIP3 H276038 0.520 4.546 10.696 -0.0347 -0.6668 -2.1100 39822TIP3 OH276039 0.464 9.072 0.252 0.2282 0.1278 0.0704 39822TIP3 H176040 0.516 9.039 0.178 -0.9592 -1.2482 -0.1815 39822TIP3 H276041 0.415 9.146 0.216 1.4255 0.9711 0.1216 39823TIP3 OH276042 6.436 2.146 7.904 -0.3853 0.0729 0.2644 39823TIP3 H176043 6.489 2.071 7.930 -0.8375 -0.1812 0.4598 39823TIP3 H276044 6.379 2.112 7.835 -0.9187 0.1170 0.6844 39824TIP3 OH276045 5.570 3.909 0.133 -0.1649 0.7924 0.6053 39824TIP3 H176046 5.497 3.906 0.195 -0.1501 1.2414 0.6456 39824TIP3 H276047 5.555 3.834 0.075 0.7408 -0.6320 2.1569 39825TIP3 OH276048 7.680 1.039 10.063 0.5702 -0.4684 0.4796 39825TIP3 H176049 7.766 1.026 10.103 1.0271 1.1488 0.0836 39825TIP3 H276050 7.689 1.118 10.010 -0.7997 -1.0081 -0.6283 39826TIP3 OH276051 7.481 7.418 3.941 -0.3530 0.1773 -0.2652 39826TIP3 H176052 7.422 7.440 3.869 0.3227 1.1166 -0.5546 39826TIP3 H276053 7.458 7.480 4.011 0.3514 0.6235 -0.4199 39827TIP3 OH276054 4.578 4.487 3.370 0.0655 -0.3242 -0.0373 39827TIP3 H176055 4.488 4.457 3.362 -0.2901 0.1164 1.7808 39827TIP3 H276056 4.572 4.583 3.371 0.5961 -0.2805 -0.2099 39828TIP3 OH276057 7.762 9.461 10.735 -0.1774 0.0204 0.0481 39828TIP3 H176058 7.769 9.541 10.683 -1.0598 -0.0299 -0.1645 39828TIP3 H276059 7.821 9.399 10.691 -0.9731 -0.0491 -0.9614 39829TIP3 OH276060 10.174 5.162 3.434 0.0336 -0.2916 -0.2806 39829TIP3 H176061 10.119 5.097 3.389 2.1485 -2.1526 -0.3615 39829TIP3 H276062 10.168 5.240 3.379 -2.1435 -0.5506 -0.4989 39830TIP3 OH276063 6.832 3.970 0.286 0.2045 -0.3639 0.0726 39830TIP3 H176064 6.766 4.037 0.305 1.0802 0.1419 1.4407 39830TIP3 H276065 6.915 4.017 0.283 0.9085 -1.4056 1.5577 39831TIP3 OH276066 11.098 7.183 11.124 -0.1898 0.4471 -0.0382 39831TIP3 H176067 11.176 7.168 11.070 -1.2435 -2.0613 -1.0130 39831TIP3 H276068 11.029 7.135 11.079 -1.9002 1.1215 1.7722 39832TIP3 OH276069 2.857 4.522 1.723 -0.0265 -0.1748 -0.0443 39832TIP3 H176070 2.886 4.431 1.717 3.0039 0.6788 0.1638 39832TIP3 H276071 2.808 4.526 1.806 1.5973 -1.2040 1.0251 39833TIP3 OH276072 7.402 3.614 3.772 0.1211 0.1123 -0.4265 39833TIP3 H176073 7.402 3.529 3.816 1.4568 0.0266 -0.5395 39833TIP3 H276074 7.337 3.605 3.702 -2.0383 0.2580 1.4626 39834TIP3 OH276075 8.579 6.872 3.742 0.4941 0.1151 -0.0054 39834TIP3 H176076 8.509 6.852 3.804 1.4773 -1.1470 0.7194 39834TIP3 H276077 8.559 6.961 3.713 -2.1494 -0.6360 -0.8186 39835TIP3 OH276078 4.855 2.735 12.396 0.5761 -0.0812 -0.8767 39835TIP3 H176079 4.918 2.732 12.324 0.7764 -0.4783 -0.6906 39835TIP3 H276080 4.780 2.783 12.361 1.0414 0.5188 -1.0509 39836TIP3 OH276081 2.179 8.560 12.747 0.0866 0.1245 -0.1405 39836TIP3 H176082 2.273 8.569 12.734 0.0577 -0.0777 -0.4934 39836TIP3 H276083 2.149 8.506 12.674 -0.3523 0.4434 -0.2002 39837TIP3 OH276084 5.676 10.681 1.607 0.4333 0.3192 0.6199 39837TIP3 H176085 5.644 10.770 1.622 -1.5693 -0.3271 0.4732 39837TIP3 H276086 5.728 10.687 1.526 -2.4423 0.8354 -1.3629 39838TIP3 OH276087 6.757 7.803 1.035 0.1219 0.1420 -0.2172 39838TIP3 H176088 6.674 7.851 1.047 0.4246 0.5591 0.2770 39838TIP3 H276089 6.731 7.714 1.012 -0.4614 0.6065 -1.4616 39839TIP3 OH276090 4.475 3.837 11.550 -0.3436 0.4690 0.6913 39839TIP3 H176091 4.461 3.743 11.564 -0.8841 0.5161 0.4691 39839TIP3 H276092 4.482 3.847 11.455 1.5145 0.4141 0.7774 39840TIP3 OH276093 10.194 5.083 10.038 -0.1524 0.6122 -0.2533 39840TIP3 H176094 10.242 5.014 9.994 -0.0223 1.0121 -0.7475 39840TIP3 H276095 10.228 5.164 10.000 0.6072 1.0150 1.1993 39841TIP3 OH276096 0.865 1.385 0.805 0.3424 -0.2359 0.5232 39841TIP3 H176097 0.946 1.385 0.754 -0.1983 0.6267 -0.3778 39841TIP3 H276098 0.892 1.361 0.894 1.9488 2.2410 0.7965 39842TIP3 OH276099 3.050 2.668 0.612 0.1364 -0.0188 -0.2250 39842TIP3 H176100 3.048 2.760 0.587 -0.0509 0.4004 1.2537 39842TIP3 H276101 3.143 2.650 0.630 0.9538 -1.3231 -4.4938 39843TIP3 OH276102 2.737 0.527 11.646 0.0486 0.1590 -0.3092 39843TIP3 H176103 2.666 0.499 11.703 -1.2292 0.3304 -1.7642 39843TIP3 H276104 2.760 0.615 11.678 -1.6856 0.8921 -0.9236 39844TIP3 OH276105 10.712 9.285 1.015 0.1506 0.8976 0.2598 39844TIP3 H176106 10.629 9.331 1.023 -0.8161 -0.8787 1.1362 39844TIP3 H276107 10.688 9.197 0.986 1.3550 -0.6162 3.3620 39845TIP3 OH276108 4.656 11.272 10.526 0.7133 -0.5517 0.6070 39845TIP3 H176109 4.593 11.339 10.554 0.5630 -0.8791 1.0617 39845TIP3 H276110 4.741 11.314 10.537 0.7424 -1.0323 2.6886 39846TIP3 OH276111 1.607 7.271 12.232 0.5569 -0.5661 0.0776 39846TIP3 H176112 1.549 7.237 12.164 1.8732 0.9425 -1.8962 39846TIP3 H276113 1.695 7.265 12.195 1.2502 1.0027 1.3231 39847TIP3 OH276114 4.805 2.526 2.711 0.0769 -0.4115 -0.6416 39847TIP3 H176115 4.883 2.548 2.661 0.3447 -0.6765 -0.3436 39847TIP3 H276116 4.838 2.498 2.796 -0.4712 2.4913 0.6409 39848TIP3 OH276117 7.549 7.409 12.842 0.1911 0.2413 -0.7238 39848TIP3 H176118 7.597 7.491 12.855 -1.1976 1.0405 -0.4653 39848TIP3 H276119 7.472 7.435 12.791 -0.2702 -0.9086 -0.6240 39849TIP3 OH276120 0.098 2.688 0.032 0.6010 0.0137 0.1938 39849TIP3 H176121 0.136 2.764 0.076 1.8075 -0.4445 -0.0263 39849TIP3 H276122 0.076 2.719 -0.056 0.4925 0.2829 0.3165 39850TIP3 OH276123 10.799 4.632 10.097 0.0876 -0.6957 -0.2289 39850TIP3 H176124 10.855 4.705 10.121 -0.9501 0.2511 -0.6388 39850TIP3 H276125 10.787 4.641 10.002 -1.6329 -0.2192 -0.0051 39851TIP3 OH276126 6.322 10.153 3.196 -0.6232 0.2712 -0.0002 39851TIP3 H176127 6.354 10.243 3.197 1.0712 -0.2782 -1.0135 39851TIP3 H276128 6.358 10.113 3.275 -1.2873 0.4366 0.3944 39852TIP3 OH276129 2.220 11.504 12.702 -0.3837 0.0372 0.3739 39852TIP3 H176130 2.207 11.572 12.637 1.2759 -0.0837 -0.1235 39852TIP3 H276131 2.309 11.471 12.686 -0.5697 -1.1723 1.5934 39853TIP3 OH276132 6.452 3.283 11.202 0.7523 0.3352 0.0187 39853TIP3 H176133 6.459 3.335 11.282 0.6755 -0.6233 0.6684 39853TIP3 H276134 6.540 3.284 11.165 1.3148 -0.9272 1.2380 39854TIP3 OH276135 8.924 4.906 12.267 -0.0459 0.3567 0.1791 39854TIP3 H176136 8.843 4.946 12.235 0.7631 1.1599 -0.9168 39854TIP3 H276137 8.990 4.928 12.202 1.1209 -0.1168 1.1493 39855TIP3 OH276138 6.110 7.323 9.420 0.1261 -0.3052 0.6633 39855TIP3 H176139 6.056 7.341 9.497 0.2452 -0.3047 0.7476 39855TIP3 H276140 6.168 7.400 9.413 -0.6731 0.2530 -0.1163 39856TIP3 OH276141 3.258 8.945 9.824 -0.5365 0.0094 0.0536 39856TIP3 H176142 3.222 8.856 9.829 -1.3086 0.3926 1.9816 39856TIP3 H276143 3.249 8.969 9.731 0.4710 -2.2013 -0.7030 39857TIP3 OH276144 10.013 8.056 1.141 0.3792 -0.0851 -0.1773 39857TIP3 H176145 9.917 8.061 1.139 0.4057 0.4390 -0.5965 39857TIP3 H276146 10.041 8.120 1.075 1.0359 0.5956 0.7323 39858TIP3 OH276147 11.446 1.105 9.674 0.3414 -0.4690 -0.2368 39858TIP3 H176148 11.502 1.085 9.749 0.6309 -0.3324 -0.4165 39858TIP3 H276149 11.429 1.199 9.681 -0.5540 -0.6592 0.2871 39859TIP3 OH276150 11.502 2.415 3.573 -0.2044 0.3698 0.2120 39859TIP3 H176151 11.549 2.334 3.596 -0.8974 0.9133 4.5014 39859TIP3 H276152 11.563 2.463 3.517 1.2324 -2.0482 -0.4386 39860TIP3 OH276153 4.867 8.257 4.312 0.2002 0.0205 -0.3763 39860TIP3 H176154 4.828 8.344 4.322 0.1802 -0.0055 -0.2156 39860TIP3 H276155 4.796 8.201 4.282 -0.5353 -0.5502 2.1587 39861TIP3 OH276156 5.802 8.445 3.821 -0.1994 0.0253 -0.3033 39861TIP3 H176157 5.885 8.492 3.813 -0.5948 0.7765 -0.0829 39861TIP3 H276158 5.811 8.371 3.761 -0.1683 1.2777 -1.9151 39862TIP3 OH276159 3.665 8.576 0.934 -0.2640 -0.0570 0.8786 39862TIP3 H176160 3.623 8.505 0.886 -0.3603 -0.4076 1.4689 39862TIP3 H276161 3.708 8.629 0.866 -0.4745 -0.4845 0.4042 39863TIP3 OH276162 6.561 7.735 1.998 0.4272 -0.2258 0.4378 39863TIP3 H176163 6.509 7.717 2.075 -2.1573 0.2058 -1.1025 39863TIP3 H276164 6.522 7.813 1.959 3.3259 1.1891 0.0623 39864TIP3 OH276165 7.795 5.905 4.486 -0.3754 -0.6930 -0.4391 39864TIP3 H176166 7.875 5.869 4.523 0.6177 2.2203 0.5237 39864TIP3 H276167 7.730 5.836 4.497 1.1961 -1.9274 1.8717 39865TIP3 OH276168 6.791 10.958 11.820 -0.3378 -0.0209 -0.5483 39865TIP3 H176169 6.711 10.979 11.869 1.0939 0.5174 1.6916 39865TIP3 H276170 6.812 10.868 11.845 1.1315 0.6965 0.9917 39866TIP3 OH276171 11.311 2.272 3.358 -0.2376 -0.3035 -0.5762 39866TIP3 H176172 11.256 2.348 3.336 0.6500 0.3527 -0.5692 39866TIP3 H276173 11.395 2.310 3.384 -0.3260 -1.1805 1.1724 39867TIP3 OH276174 0.391 8.008 10.333 0.3460 -0.1707 0.3863 39867TIP3 H176175 0.434 7.937 10.380 -1.0655 -0.9697 0.5432 39867TIP3 H276176 0.434 8.088 10.365 2.1555 -0.9491 -0.0148 39868TIP3 OH276177 6.090 3.288 1.585 -0.6570 0.3336 0.3531 39868TIP3 H176178 6.078 3.330 1.670 0.8869 -0.1521 0.8517 39868TIP3 H276179 6.127 3.357 1.530 1.1662 -0.1053 0.9582 39869TIP3 OH276180 3.253 10.040 11.812 -0.2871 0.2432 -0.1105 39869TIP3 H176181 3.266 9.952 11.777 -1.3680 -0.3345 0.8559 39869TIP3 H276182 3.341 10.069 11.836 0.2587 0.0113 -1.7121 39870TIP3 OH276183 1.072 2.387 10.573 0.0199 0.6527 0.0875 39870TIP3 H176184 0.981 2.370 10.598 0.6084 0.4175 2.1728 39870TIP3 H276185 1.083 2.481 10.589 -0.0659 0.8511 -0.9473 39871TIP3 OH276186 6.932 11.156 1.703 0.2686 0.7739 0.1169 39871TIP3 H176187 6.945 11.250 1.693 0.4162 0.8433 0.9048 39871TIP3 H276188 7.020 11.118 1.699 0.4071 0.8760 1.7780 39872TIP3 OH276189 6.839 11.432 3.545 -0.5019 -0.5633 0.1908 39872TIP3 H176190 6.759 11.462 3.502 -0.6560 -0.1460 0.7566 39872TIP3 H276191 6.843 11.483 3.626 -1.4566 -2.9312 1.8449 39873TIP3 OH276192 7.242 9.566 8.916 -0.1266 0.1007 0.1515 39873TIP3 H176193 7.327 9.608 8.903 -0.7495 0.8531 -1.8861 39873TIP3 H276194 7.244 9.490 8.859 -1.8346 1.7693 -2.3481 39874TIP3 OH276195 5.169 3.420 3.045 0.1235 -0.3149 -0.2570 39874TIP3 H176196 5.152 3.476 3.120 0.6248 1.3629 -1.3498 39874TIP3 H276197 5.086 3.419 2.997 0.4821 0.6082 -0.9262 39875TIP3 OH276198 1.484 9.870 4.024 0.5340 -0.5269 0.0076 39875TIP3 H176199 1.395 9.836 4.029 -0.8175 2.3972 -1.5306 39875TIP3 H276200 1.527 9.815 3.960 -0.3755 -1.5409 0.2391 39876TIP3 OH276201 7.518 7.686 0.285 -0.3455 0.6589 -0.0091 39876TIP3 H176202 7.526 7.724 0.372 1.8341 1.3477 -0.4519 39876TIP3 H276203 7.424 7.666 0.276 -0.5644 0.2261 2.5914 39877TIP3 OH276204 0.727 8.139 3.650 -0.1195 0.1964 0.2735 39877TIP3 H176205 0.786 8.108 3.581 1.1949 -0.2163 1.5218 39877TIP3 H276206 0.696 8.224 3.620 -0.1044 -0.2749 -1.1143 39878TIP3 OH276207 6.011 1.506 0.267 -0.3727 -0.4254 0.4406 39878TIP3 H176208 6.092 1.465 0.299 1.0055 -0.4607 -2.6938 39878TIP3 H276209 5.966 1.436 0.220 -0.3531 0.4609 -0.9498 39879TIP3 OH276210 11.813 1.193 3.672 -0.2699 -0.2814 -0.7768 39879TIP3 H176211 11.819 1.187 3.768 0.4246 -1.3701 -0.8707 39879TIP3 H276212 11.811 1.287 3.655 0.7642 -0.0327 0.2621 39880TIP3 OH276213 0.521 9.696 4.243 -0.3599 -0.5024 0.4223 39880TIP3 H176214 0.437 9.653 4.263 -0.5710 -0.1068 0.3930 39880TIP3 H276215 0.521 9.706 4.148 -0.9411 0.8200 0.5399 39881TIP3 OH276216 0.802 5.922 2.376 -0.0421 -0.4192 -0.3477 39881TIP3 H176217 0.871 5.857 2.392 -0.8729 -1.3294 -0.3921 39881TIP3 H276218 0.817 5.990 2.441 1.6357 0.0195 -1.1199 39882TIP3 OH276219 11.335 0.140 9.067 0.0548 -0.7447 0.0382 39882TIP3 H176220 11.326 0.156 8.973 -0.7534 -0.8713 0.0848 39882TIP3 H276221 11.422 0.102 9.077 -0.9526 -3.6757 -1.0869 39883TIP3 OH276222 4.623 5.401 0.587 -0.4130 -0.0875 0.3924 39883TIP3 H176223 4.528 5.400 0.597 -0.6027 -1.8914 -1.0044 39883TIP3 H276224 4.649 5.490 0.608 -2.7056 1.1245 -1.4652 39884TIP3 OH276225 1.356 5.450 12.929 -0.3937 0.5172 0.4224 39884TIP3 H176226 1.421 5.519 12.919 -0.3734 0.1727 -2.9129 39884TIP3 H276227 1.289 5.488 12.985 0.9594 2.1609 1.0145 39885TIP3 OH276228 11.652 9.247 0.165 -0.2754 -0.0720 0.1740 39885TIP3 H176229 11.643 9.342 0.167 0.5612 0.0056 0.4510 39885TIP3 H276230 11.676 9.227 0.074 1.7240 0.2107 0.5873 39886TIP3 OH276231 1.825 4.162 1.435 -0.0833 0.2400 -0.2430 39886TIP3 H176232 1.812 4.112 1.516 1.3436 -0.6173 -0.5093 39886TIP3 H276233 1.904 4.124 1.396 0.2205 1.7732 -1.1850 39887TIP3 OH276234 0.377 2.872 0.747 0.3033 0.0863 0.7115 39887TIP3 H176235 0.452 2.829 0.705 0.4296 0.8862 0.0946 39887TIP3 H276236 0.380 2.962 0.715 0.4362 0.7487 2.4758 39888TIP3 OH276237 3.079 7.455 0.250 0.0437 -0.6660 -0.2313 39888TIP3 H176238 3.171 7.435 0.268 0.5913 1.2303 -0.7585 39888TIP3 H276239 3.066 7.544 0.283 -1.7538 -1.0632 0.2663 39889TIP3 OH276240 7.730 9.488 8.518 -0.0318 0.1967 -0.4725 39889TIP3 H176241 7.798 9.445 8.467 -0.5454 -0.2370 -0.7982 39889TIP3 H276242 7.650 9.476 8.467 -0.5472 -0.2086 0.4049 39890TIP3 OH276243 0.215 6.977 3.662 0.7909 0.4212 0.0040 39890TIP3 H176244 0.132 6.935 3.687 0.1604 0.8108 -1.3478 39890TIP3 H276245 0.189 7.046 3.601 2.2582 -0.5875 -1.8560 39891TIP3 OH276246 5.411 5.791 2.647 -0.7489 0.2460 0.1826 39891TIP3 H176247 5.363 5.762 2.724 -2.2497 -0.7228 -1.0744 39891TIP3 H276248 5.447 5.711 2.609 -0.1361 0.6960 -0.1998 39892TIP3 OH276249 11.843 3.436 12.634 -0.8272 -0.2453 0.0625 39892TIP3 H176250 11.853 3.368 12.568 -1.6637 0.2807 -0.6188 39892TIP3 H276251 11.818 3.388 12.713 -2.1722 -0.6779 -0.5967 39893TIP3 OH276252 1.219 7.460 8.671 -0.5876 -0.1990 -0.2350 39893TIP3 H176253 1.140 7.420 8.633 -0.6995 -0.5377 0.3352 39893TIP3 H276254 1.241 7.531 8.611 -0.1403 -1.3717 -1.5079 39894TIP3 OH276255 5.769 0.168 12.467 0.5389 -0.2328 -0.5438 39894TIP3 H176256 5.857 0.143 12.494 0.7148 -1.4064 -2.0267 39894TIP3 H276257 5.712 0.102 12.506 -0.0176 1.7592 2.2504 39895TIP3 OH276258 11.446 6.918 12.259 0.2250 -0.5076 0.2412 39895TIP3 H176259 11.365 6.968 12.247 -0.9446 -1.6667 2.5435 39895TIP3 H276260 11.431 6.867 12.339 3.9649 0.6538 1.8837 39896TIP3 OH276261 10.382 8.360 3.035 -0.0305 -0.2286 -0.2102 39896TIP3 H176262 10.455 8.395 2.984 -0.1416 -0.6103 -0.6457 39896TIP3 H276263 10.307 8.413 3.010 -0.0418 -0.2814 -0.2901 39897TIP3 OH276264 5.920 4.672 4.509 0.5694 -0.2092 0.2780 39897TIP3 H176265 5.972 4.592 4.505 0.0418 -0.7751 2.7818 39897TIP3 H276266 5.983 4.741 4.531 0.6064 -0.5079 1.1513 39898TIP3 OH276267 0.590 0.686 4.364 -0.4157 -0.2102 0.7629 39898TIP3 H176268 0.600 0.779 4.387 -0.6109 -0.1256 0.5063 39898TIP3 H276269 0.626 0.639 4.440 -0.7635 0.0727 1.1113 39899TIP3 OH276270 8.799 9.536 12.900 0.2296 -0.3902 -0.1319 39899TIP3 H176271 8.844 9.481 12.964 0.9461 -0.6877 -0.8664 39899TIP3 H276272 8.780 9.477 12.827 2.1244 0.5448 -1.4745 39900TIP3 OH276273 10.642 4.252 3.049 -0.5147 -0.1281 -0.9586 39900TIP3 H176274 10.646 4.238 3.144 -2.6507 -0.0591 -0.7973 39900TIP3 H276275 10.618 4.344 3.039 1.4883 0.3596 -1.6560 39901TIP3 OH276276 0.746 9.000 11.656 0.0337 -0.4741 0.0344 39901TIP3 H176277 0.651 8.995 11.664 0.1946 -1.5211 1.5563 39901TIP3 H276278 0.760 9.044 11.572 -1.7966 1.5945 0.7120 39902TIP3 OH276279 6.084 5.261 3.911 0.5708 -0.3588 0.1273 39902TIP3 H176280 6.065 5.237 3.820 0.9057 -0.9090 0.1959 39902TIP3 H276281 6.127 5.346 3.905 -0.3359 0.0841 -0.1499 39903TIP3 OH276282 7.435 6.490 2.722 -0.1382 0.9659 0.4779 39903TIP3 H176283 7.377 6.453 2.655 3.0585 -0.6119 -1.6660 39903TIP3 H276284 7.451 6.418 2.783 0.4374 1.0150 0.3912 39904TIP3 OH276285 8.343 2.129 0.225 -0.1913 0.3605 0.0307 39904TIP3 H176286 8.276 2.073 0.185 1.9389 -1.5309 -1.1187 39904TIP3 H276287 8.332 2.214 0.182 -1.4339 -0.0784 -0.5723 39905TIP3 OH276288 0.032 6.723 8.446 0.2231 -0.3425 0.5467 39905TIP3 H176289 -0.008 6.656 8.390 -0.3273 -0.9516 1.6370 39905TIP3 H276290 0.097 6.765 8.389 -1.2491 -0.0052 -0.9456 39906TIP3 OH276291 3.577 9.323 1.883 -0.1918 -0.7417 0.0034 39906TIP3 H176292 3.661 9.347 1.921 -0.0799 0.8801 -1.1678 39906TIP3 H276293 3.581 9.228 1.874 1.5715 -0.6911 -0.1521 39907TIP3 OH276294 6.527 6.429 10.746 0.4323 0.1298 0.1126 39907TIP3 H176295 6.586 6.355 10.732 0.1829 0.0134 -0.3488 39907TIP3 H276296 6.528 6.444 10.840 1.5107 0.3769 0.0839 39908TIP3 OH276297 5.188 2.725 8.501 -0.4243 -0.1711 -0.1060 39908TIP3 H176298 5.155 2.749 8.414 -2.2521 -0.4950 0.4486 39908TIP3 H276299 5.194 2.630 8.499 -1.4694 -0.2671 0.4168 39909TIP3 OH276300 6.401 4.449 0.148 0.3162 -1.0663 -0.1708 39909TIP3 H176301 6.420 4.364 0.187 -0.9054 -1.5448 -0.5562 39909TIP3 H276302 6.370 4.429 0.060 0.4943 -0.1823 -0.4489 39910TIP3 OH276303 2.795 6.041 2.703 -0.1057 -0.6216 0.3891 39910TIP3 H176304 2.870 5.999 2.659 -1.7072 0.0517 -3.3903 39910TIP3 H276305 2.833 6.083 2.780 3.2322 -1.0857 -0.8377 39911TIP3 OH276306 11.478 11.141 10.241 -0.1499 -0.0582 0.3252 39911TIP3 H176307 11.444 11.082 10.173 -2.2087 0.6087 0.7006 39911TIP3 H276308 11.455 11.098 10.323 -1.9024 1.3072 0.6077 39912TIP3 OH276309 8.313 9.822 3.130 -0.1347 -0.4430 0.1337 39912TIP3 H176310 8.382 9.758 3.111 -0.2504 -0.3144 -0.7579 39912TIP3 H276311 8.300 9.869 3.047 -0.7487 0.0595 0.5063 39913TIP3 OH276312 8.401 10.508 1.530 -0.5011 0.0607 0.0881 39913TIP3 H176313 8.365 10.422 1.550 2.1929 -0.9186 1.2693 39913TIP3 H276314 8.447 10.496 1.446 -1.1581 0.7313 -0.3867 39914TIP3 OH276315 0.533 8.419 11.757 0.1078 0.1767 1.2217 39914TIP3 H176316 0.581 8.338 11.775 -0.9964 -0.2406 2.5159 39914TIP3 H276317 0.445 8.389 11.733 0.1197 0.9639 0.1231 39915TIP3 OH276318 3.248 6.189 12.698 -0.1280 0.0019 -0.0688 39915TIP3 H176319 3.301 6.255 12.654 -0.9186 -0.1147 -1.2188 39915TIP3 H276320 3.162 6.197 12.659 0.2659 -3.2063 -1.9465 39916TIP3 OH276321 8.438 4.674 2.435 -0.0207 -0.0769 -0.6859 39916TIP3 H176322 8.529 4.645 2.426 0.0130 -0.3490 0.3630 39916TIP3 H276323 8.440 4.767 2.411 0.9680 0.4939 1.3912 39917TIP3 OH276324 1.294 0.617 8.558 0.2843 -0.0422 -0.0055 39917TIP3 H176325 1.341 0.695 8.529 -0.3844 0.6749 0.7905 39917TIP3 H276326 1.229 0.602 8.489 -0.8486 1.2529 0.7257 39918TIP3 OH276327 0.873 1.241 12.469 -0.0624 -0.0014 -0.0212 39918TIP3 H176328 0.871 1.312 12.533 -0.9800 -1.2275 1.3732 39918TIP3 H276329 0.791 1.193 12.484 -1.8828 1.3747 -4.1705 39919TIP3 OH276330 7.248 5.464 10.968 -0.0472 1.0466 -0.2018 39919TIP3 H176331 7.233 5.444 10.876 0.7465 -1.3659 0.1149 39919TIP3 H276332 7.162 5.491 11.001 -0.5122 1.1631 -1.4667 39920TIP3 OH276333 11.033 11.499 9.745 0.0395 0.2939 0.2319 39920TIP3 H176334 11.124 11.471 9.759 -0.1765 -0.5141 0.0969 39920TIP3 H276335 11.017 11.566 9.811 0.4402 -0.2324 0.8670 39921TIP3 OH276336 5.446 8.348 2.447 0.9028 0.2199 -0.3214 39921TIP3 H176337 5.365 8.369 2.400 0.8466 -1.0624 -0.8269 39921TIP3 H276338 5.416 8.301 2.525 1.0482 1.6230 0.6186 39922TIP3 OH276339 0.646 9.734 0.015 -0.0786 -0.2181 0.0196 39922TIP3 H176340 0.715 9.714 -0.048 0.0455 -1.3039 0.4694 39922TIP3 H276341 0.620 9.648 0.049 0.8579 0.4021 2.5092 39923TIP3 OH276342 5.754 4.330 11.530 -0.3200 -0.3425 -0.1624 39923TIP3 H176343 5.685 4.373 11.581 -1.0777 1.0294 -2.1952 39923TIP3 H276344 5.718 4.243 11.511 -1.0845 0.0081 -0.3764 39924TIP3 OH276345 2.139 0.166 4.036 0.1575 0.2281 0.5029 39924TIP3 H176346 2.126 0.171 3.942 1.3383 -1.0017 0.2301 39924TIP3 H276347 2.054 0.186 4.074 -0.0596 1.8671 -0.7752 39925TIP3 OH276348 10.087 2.407 10.893 -0.0413 -0.2214 0.1851 39925TIP3 H176349 10.072 2.445 10.980 -2.6536 0.1491 -0.3442 39925TIP3 H276350 10.006 2.359 10.874 0.1788 0.2777 -2.3124 39926TIP3 OH276351 0.854 6.065 11.056 0.3148 -0.5026 -0.2924 39926TIP3 H176352 0.860 6.139 10.994 -0.1916 -1.1854 -1.1744 39926TIP3 H276353 0.921 6.084 11.122 -2.5302 2.9446 1.9674 39927TIP3 OH276354 2.823 0.057 4.596 0.6769 0.0878 0.8634 39927TIP3 H176355 2.853 0.148 4.596 -0.7971 0.7093 -2.3245 39927TIP3 H276356 2.754 0.054 4.662 0.6344 1.3569 0.9031 39928TIP3 OH276357 11.410 7.437 12.227 -0.1206 -0.0827 -0.1572 39928TIP3 H176358 11.446 7.521 12.198 0.3878 0.4315 1.8266 39928TIP3 H276359 11.486 7.384 12.250 -0.5048 -0.3628 0.4955 39929TIP3 OH276360 4.071 0.849 8.589 0.2043 -0.0423 -0.3352 39929TIP3 H176361 4.048 0.836 8.682 -1.2061 -1.1648 -0.7991 39929TIP3 H276362 4.009 0.793 8.542 1.3666 -0.0345 -1.9292 39930TIP3 OH276363 0.843 10.355 9.361 0.7637 -0.2966 0.1449 39930TIP3 H176364 0.772 10.349 9.425 0.4248 -0.1601 -0.2144 39930TIP3 H276365 0.916 10.394 9.410 -0.2289 2.0292 -0.1246 39931TIP3 OH276366 11.522 6.135 9.203 0.3132 -0.2684 -0.0127 39931TIP3 H176367 11.584 6.097 9.265 1.3355 1.7992 0.3214 39931TIP3 H276368 11.448 6.165 9.257 1.0597 1.2407 0.2362 39932TIP3 OH276369 7.700 2.700 0.516 -0.1754 -0.0862 -0.1452 39932TIP3 H176370 7.634 2.715 0.447 0.2231 -0.7676 -0.6826 39932TIP3 H276371 7.784 2.714 0.472 0.0650 0.2219 0.3997 39933TIP3 OH276372 9.743 7.052 10.588 0.2750 -0.7149 -0.2091 39933TIP3 H176373 9.656 7.043 10.628 0.1392 -0.0430 -0.3494 39933TIP3 H276374 9.756 6.970 10.540 0.7833 -1.9219 1.8529 39934TIP3 OH276375 9.593 10.722 2.043 -0.3460 0.2333 0.3525 39934TIP3 H176376 9.523 10.689 2.099 -0.9123 -0.9715 -0.9905 39934TIP3 H276377 9.558 10.717 1.954 0.7410 1.4896 -0.1927 39935TIP3 OH276378 1.022 6.002 3.012 0.2257 0.0960 -0.7716 39935TIP3 H176379 1.097 5.952 3.046 1.5498 2.1842 -0.4977 39935TIP3 H276380 0.985 5.946 2.944 0.6301 -1.9717 0.6118 39936TIP3 OH276381 8.478 6.918 1.778 0.2255 -0.5082 0.5268 39936TIP3 H176382 8.497 6.886 1.690 1.0992 -0.2557 0.6033 39936TIP3 H276383 8.526 6.859 1.836 0.2864 -0.2109 0.7819 39937TIP3 OH276384 1.063 8.320 4.039 -0.1600 0.4273 0.0774 39937TIP3 H176385 1.072 8.310 3.944 -1.9803 2.6323 -0.4007 39937TIP3 H276386 0.969 8.317 4.055 0.0527 1.2033 1.6799 39938TIP3 OH276387 4.442 7.878 4.164 0.9137 -0.6242 -0.6676 39938TIP3 H176388 4.438 7.931 4.084 -0.2094 -2.0081 -1.5708 39938TIP3 H276389 4.380 7.807 4.149 1.6348 -1.6431 0.9315 39939TIP3 OH276390 10.084 5.833 12.610 0.3531 -0.2843 0.4135 39939TIP3 H176391 10.030 5.900 12.568 -0.3930 -1.0328 0.1256 39939TIP3 H276392 10.114 5.778 12.538 2.9158 1.0279 0.3647 39940TIP3 OH276393 6.734 2.822 3.919 0.4866 -0.3147 -0.4173 39940TIP3 H176394 6.723 2.907 3.963 0.0905 0.0441 -1.1946 39940TIP3 H276395 6.692 2.833 3.834 0.4338 -1.2963 -0.5305 39941TIP3 OH276396 11.887 2.332 4.318 -0.0442 -0.6046 0.4896 39941TIP3 H176397 11.955 2.398 4.329 -1.4169 0.9977 -0.1185 39941TIP3 H276398 11.817 2.359 4.377 -1.1011 -0.8518 -0.6126 39942TIP3 OH276399 4.450 11.788 2.471 -0.1634 0.8491 -0.3448 39942TIP3 H176400 4.532 11.769 2.425 -0.1177 1.0121 -0.3351 39942TIP3 H276401 4.461 11.747 2.557 -1.1950 -1.4771 -1.2686 39943TIP3 OH276402 2.341 5.675 3.986 0.2912 0.3842 0.2993 39943TIP3 H176403 2.281 5.717 3.924 -0.0504 0.1708 0.4856 39943TIP3 H276404 2.332 5.582 3.968 0.6351 0.3557 0.2674 39944TIP3 OH276405 11.140 10.493 9.832 0.2661 0.0862 0.6484 39944TIP3 H176406 11.136 10.488 9.927 0.1352 -1.5225 0.5783 39944TIP3 H276407 11.053 10.469 9.802 -0.0877 1.8391 0.1120 39945TIP3 OH276408 3.093 11.055 1.359 0.4080 0.0818 0.1368 39945TIP3 H176409 3.126 11.138 1.326 -0.5310 0.2840 -0.3199 39945TIP3 H276410 3.051 11.077 1.441 0.0779 0.0690 -0.0298 39946TIP3 OH276411 2.760 2.045 11.110 0.0022 0.0752 0.2383 39946TIP3 H176412 2.777 2.078 11.199 -0.2722 -0.0300 0.3326 39946TIP3 H276413 2.839 2.067 11.061 -0.8745 2.5794 -0.1986 39947TIP3 OH276414 3.495 5.898 9.333 0.3829 0.1958 -0.1158 39947TIP3 H176415 3.446 5.890 9.415 -0.4868 2.2849 -0.3578 39947TIP3 H276416 3.542 5.981 9.341 3.0051 -1.1522 -0.4080 39948TIP3 OH276417 6.684 6.730 0.281 0.4478 -0.1269 -0.5770 39948TIP3 H176418 6.687 6.767 0.193 1.0883 -2.0461 -1.4123 39948TIP3 H276419 6.766 6.680 0.290 0.5933 0.3505 1.2686 39949TIP3 OH276420 10.214 10.616 0.800 0.1885 -0.7449 -0.0921 39949TIP3 H176421 10.194 10.531 0.840 -1.7603 0.1695 1.0532 39949TIP3 H276422 10.140 10.632 0.741 -1.5150 1.7066 2.4442 39950TIP3 OH276423 7.356 1.966 8.376 0.0688 -0.1731 0.2064 39950TIP3 H176424 7.445 1.941 8.349 -1.0754 -1.7447 -2.5291 39950TIP3 H276425 7.299 1.908 8.325 -2.5413 -0.6378 3.3766 39951TIP3 OH276426 7.480 2.900 2.341 -0.1722 -0.5328 -0.5233 39951TIP3 H176427 7.487 2.983 2.295 0.9931 -1.2193 -1.6610 39951TIP3 H276428 7.503 2.834 2.275 2.0541 -1.5336 1.1250 39952TIP3 OH276429 0.354 3.670 9.271 -0.1152 -0.1311 0.3855 39952TIP3 H176430 0.344 3.669 9.366 -0.8938 -2.5877 0.3532 39952TIP3 H276431 0.427 3.611 9.253 -0.3089 -0.1112 -0.5619 39953TIP3 OH276432 11.342 8.876 12.002 0.3270 0.2185 -0.0332 39953TIP3 H176433 11.285 8.908 11.933 -0.3280 3.0278 1.6223 39953TIP3 H276434 11.282 8.839 12.067 0.4089 1.7677 1.0041 39954TIP3 OH276435 10.000 6.347 1.513 -0.2619 0.0965 0.3144 39954TIP3 H176436 10.051 6.407 1.458 -0.5846 1.0348 0.9990 39954TIP3 H276437 10.037 6.358 1.600 -1.4548 0.6153 0.7781 39955TIP3 OH276438 2.809 7.703 1.222 -0.2204 0.0946 0.0006 39955TIP3 H176439 2.887 7.756 1.210 -0.5016 -0.2377 -5.1579 39955TIP3 H276440 2.842 7.620 1.256 1.5813 0.2853 -1.1574 39956TIP3 OH276441 5.044 11.310 10.327 -0.2378 -0.1852 -0.3512 39956TIP3 H176442 4.972 11.334 10.268 0.7455 0.2170 -1.4124 39956TIP3 H276443 5.080 11.230 10.288 0.0212 -0.2768 0.0732 39957TIP3 OH276444 11.126 4.890 2.016 -0.0285 -0.2231 0.4118 39957TIP3 H176445 11.179 4.956 2.061 1.2688 0.6484 -2.1696 39957TIP3 H276446 11.186 4.850 1.953 -1.9072 -0.7030 -1.1803 39958TIP3 OH276447 3.522 4.899 7.896 0.6244 -0.4711 -0.2068 39958TIP3 H176448 3.594 4.942 7.850 1.2084 -2.0186 -0.7858 39958TIP3 H276449 3.465 4.867 7.826 -0.9761 1.2263 0.2463 39959TIP3 OH276450 3.747 7.818 1.646 -0.2189 -0.1138 -0.1104 39959TIP3 H176451 3.667 7.837 1.694 -0.7781 0.0800 -1.0841 39959TIP3 H276452 3.730 7.851 1.558 0.1674 -1.8706 -0.8859 39960TIP3 OH276453 3.152 4.846 2.490 0.1004 -0.4255 0.1493 39960TIP3 H176454 3.155 4.896 2.571 0.5139 1.0890 -0.7661 39960TIP3 H276455 3.074 4.877 2.445 0.3489 -0.6122 -0.4217 39961TIP3 OH276456 0.616 11.025 5.286 0.3789 -0.5921 -0.3388 39961TIP3 H176457 0.700 10.998 5.249 0.5949 -0.7144 0.2318 39961TIP3 H276458 0.640 11.081 5.360 -0.0440 -0.5596 -0.2266 39962TIP3 OH276459 3.441 8.297 9.155 -0.2131 0.6987 0.6152 39962TIP3 H176460 3.406 8.240 9.223 1.2620 0.2238 1.0244 39962TIP3 H276461 3.497 8.240 9.103 -0.7670 1.2186 -0.5713 39963TIP3 OH276462 1.897 3.022 2.415 -0.0574 -0.1290 -0.6502 39963TIP3 H176463 1.845 2.942 2.406 1.2990 -1.3239 1.3792 39963TIP3 H276464 1.843 3.090 2.374 -2.1392 -1.7093 -0.7102 39964TIP3 OH276465 7.324 10.919 2.074 0.0316 -0.3030 -0.2359 39964TIP3 H176466 7.330 10.855 2.003 -0.1557 -1.6791 0.9477 39964TIP3 H276467 7.405 10.908 2.124 -0.9192 -1.1740 1.2079 39965TIP3 OH276468 9.873 4.316 8.025 0.4337 0.1019 0.3459 39965TIP3 H176469 9.955 4.268 8.034 0.1791 -0.0577 2.0563 39965TIP3 H276470 9.822 4.265 7.961 1.2806 -0.3135 -0.0152 39966TIP3 OH276471 10.678 0.642 0.268 -0.4479 -0.6446 -0.3522 39966TIP3 H176472 10.755 0.683 0.230 -1.0942 1.6149 0.6391 39966TIP3 H276473 10.712 0.569 0.320 1.2488 1.2109 1.3079 39967TIP3 OH276474 11.151 4.699 11.228 -0.0177 -0.4835 0.2182 39967TIP3 H176475 11.166 4.605 11.220 -0.0352 -0.5348 0.7461 39967TIP3 H276476 11.070 4.715 11.179 0.7691 -0.4898 -1.1456 39968TIP3 OH276477 3.419 9.902 4.293 -0.0986 -0.1749 0.6114 39968TIP3 H176478 3.407 9.946 4.378 -0.8338 -1.1574 1.0342 39968TIP3 H276479 3.466 9.966 4.240 -0.8510 0.9981 1.3082 39969TIP3 OH276480 7.138 3.717 1.105 -0.0811 0.2950 0.6630 39969TIP3 H176481 7.100 3.722 1.193 1.3486 -1.6153 1.4552 39969TIP3 H276482 7.227 3.751 1.115 -0.3613 1.4087 -0.3994 39970TIP3 OH276483 0.155 4.764 2.450 0.4317 -0.0032 0.3904 39970TIP3 H176484 0.240 4.801 2.426 -0.4507 1.2354 -1.0748 39970TIP3 H276485 0.101 4.840 2.472 -1.0774 -0.4628 -1.4487 39971TIP3 OH276486 5.012 4.165 3.144 0.0915 -0.4380 -0.2706 39971TIP3 H176487 4.934 4.221 3.151 -0.6159 -1.1031 -2.2296 39971TIP3 H276488 5.085 4.226 3.140 -0.5495 0.3063 -0.9792 39972TIP3 OH276489 3.986 0.370 2.919 0.3765 -0.3730 0.4559 39972TIP3 H176490 3.964 0.277 2.920 0.2107 -0.3361 0.2096 39972TIP3 H276491 4.044 0.380 2.844 1.1064 -0.4392 1.0056 39973TIP3 OH276492 0.328 7.682 9.665 -1.0912 -0.6755 -0.2902 39973TIP3 H176493 0.325 7.733 9.746 0.4182 0.3486 -0.8505 39973TIP3 H276494 0.308 7.592 9.693 -1.4569 -0.1909 1.0699 39974TIP3 OH276495 1.290 2.799 1.974 -0.1699 0.0447 -0.2747 39974TIP3 H176496 1.219 2.849 1.933 0.7422 0.7158 -1.0600 39974TIP3 H276497 1.267 2.800 2.067 -1.6582 -0.5218 -0.6013 39975TIP3 OH276498 2.886 3.839 10.748 -0.4086 -0.0270 0.0664 39975TIP3 H176499 2.935 3.767 10.708 1.5992 0.9847 0.5847 39975TIP3 H276500 2.868 3.899 10.675 2.2102 1.2404 0.3425 39976TIP3 OH276501 5.392 8.248 0.424 0.4092 -0.1677 -0.2651 39976TIP3 H176502 5.433 8.300 0.355 0.9443 -0.2305 0.0006 39976TIP3 H276503 5.338 8.310 0.472 2.9036 0.7646 1.5800 39977TIP3 OH276504 3.140 10.122 2.758 0.4855 -0.4830 0.2213 39977TIP3 H176505 3.129 10.064 2.833 -0.3767 -1.1392 -0.3942 39977TIP3 H276506 3.176 10.067 2.689 -0.0690 -0.2377 -0.2823 39978TIP3 OH276507 5.024 7.575 1.486 -0.0480 0.1050 0.0301 39978TIP3 H176508 5.001 7.620 1.568 -0.3637 -0.4175 0.2280 39978TIP3 H276509 5.118 7.557 1.495 0.2058 1.1906 -0.2797 39979TIP3 OH276510 1.009 10.095 10.788 0.3729 0.1244 0.6871 39979TIP3 H176511 0.924 10.111 10.746 1.5513 1.9601 -1.1676 39979TIP3 H276512 1.023 10.001 10.778 -1.5374 -0.2666 1.2861 39980TIP3 OH276513 1.404 9.552 4.259 0.1111 0.2069 0.1663 39980TIP3 H176514 1.375 9.463 4.238 0.3362 0.0542 0.4856 39980TIP3 H276515 1.362 9.607 4.193 0.7076 -0.2365 -0.5977 39981TIP3 OH276516 6.683 5.433 1.676 0.5224 -0.8338 0.2676 39981TIP3 H176517 6.686 5.396 1.764 0.0581 -1.1065 0.1694 39981TIP3 H276518 6.739 5.511 1.681 -0.9267 0.1709 1.2920 39982TIP3 OH276519 1.393 7.608 3.012 0.2716 -0.0722 0.1789 39982TIP3 H176520 1.332 7.604 2.939 -0.5007 0.1164 0.8015 39982TIP3 H276521 1.375 7.692 3.054 0.7488 -0.1514 0.5559 39983TIP3 OH276522 7.961 11.523 11.265 -0.5309 -0.3485 0.0699 39983TIP3 H176523 7.900 11.572 11.321 -0.8417 1.3136 -1.6205 39983TIP3 H276524 8.045 11.526 11.311 -1.0087 0.0636 0.9256 39984TIP3 OH276525 3.459 7.098 8.610 0.3420 -0.0947 0.0136 39984TIP3 H176526 3.480 7.127 8.698 0.3835 -1.1362 0.3584 39984TIP3 H276527 3.373 7.137 8.591 0.0298 -0.4079 0.7673 39985TIP3 OH276528 3.706 6.944 3.598 -0.0812 0.2790 -0.1199 39985TIP3 H176529 3.711 6.899 3.682 -4.8595 0.3255 0.4454 39985TIP3 H276530 3.702 6.874 3.533 -3.0488 -0.1778 0.4041 39986TIP3 OH276531 4.800 11.172 0.536 -0.1448 -0.0940 0.0129 39986TIP3 H176532 4.875 11.220 0.501 0.8631 -1.2484 0.5115 39986TIP3 H276533 4.769 11.226 0.609 1.9126 -0.8408 1.5430 39987TIP3 OH276534 9.573 10.864 3.461 -0.5952 0.2850 0.7322 39987TIP3 H176535 9.586 10.773 3.486 0.4800 0.2320 0.0374 39987TIP3 H276536 9.484 10.885 3.490 -0.5593 -0.7397 1.6022 39988TIP3 OH276537 11.321 6.641 3.838 -0.0682 0.4555 0.2776 39988TIP3 H176538 11.280 6.702 3.898 1.0642 -0.4141 2.0228 39988TIP3 H276539 11.394 6.689 3.800 0.3275 0.4559 1.0258 39989TIP3 OH276540 5.923 3.722 0.337 0.6722 0.3239 -0.1710 39989TIP3 H176541 5.852 3.697 0.278 -0.8722 -0.8385 2.0333 39989TIP3 H276542 5.905 3.813 0.360 -0.4082 -0.0747 0.6758 39990TIP3 OH276543 3.563 7.988 2.451 0.4574 -0.2356 -0.0842 39990TIP3 H176544 3.517 7.970 2.533 -1.7215 1.0289 -0.9531 39990TIP3 H276545 3.577 7.901 2.412 0.7472 -0.7817 1.1815 39991TIP3 OH276546 4.075 9.582 9.894 0.6759 -0.0617 0.3921 39991TIP3 H176547 4.097 9.673 9.870 2.9112 -0.9212 -1.2239 39991TIP3 H276548 3.980 9.581 9.900 0.5286 2.2045 -0.4282 39992TIP3 OH276549 1.474 4.704 10.327 0.1062 0.1313 -0.2776 39992TIP3 H176550 1.389 4.709 10.283 -0.5579 -1.4978 0.6786 39992TIP3 H276551 1.538 4.725 10.260 -1.0150 0.4497 -1.2770 39993TIP3 OH276552 5.855 2.350 9.236 0.1693 -0.3883 -0.1199 39993TIP3 H176553 5.761 2.368 9.227 0.5073 0.9510 -1.2548 39993TIP3 H276554 5.858 2.259 9.266 -1.5051 -0.1265 1.0074 39994TIP3 OH276555 2.746 3.843 0.291 -0.7001 0.6448 0.4591 39994TIP3 H176556 2.743 3.888 0.376 -1.0911 0.5793 0.4809 39994TIP3 H276557 2.723 3.911 0.228 2.1991 1.4278 0.0888 39995TIP3 OH276558 8.815 11.556 12.600 -0.4923 -0.2687 0.6781 39995TIP3 H176559 8.734 11.554 12.650 -1.7545 -0.7681 -1.3076 39995TIP3 H276560 8.817 11.473 12.553 1.2194 -0.2835 0.6942 39996TIP3 OH276561 4.621 1.551 12.297 0.0612 -0.0945 0.5807 39996TIP3 H176562 4.692 1.490 12.317 1.3649 1.3259 0.4573 39996TIP3 H276563 4.576 1.564 12.380 2.4143 2.0005 1.6192 39997TIP3 OH276564 5.925 0.808 10.036 -0.2142 0.1140 -0.6581 39997TIP3 H176565 5.877 0.890 10.023 -0.4354 -0.3477 -3.0999 39997TIP3 H276566 5.872 0.742 9.992 0.3394 -1.2393 0.6509 39998TIP3 OH276567 6.592 10.446 11.401 -0.1271 0.4571 0.5546 39998TIP3 H176568 6.605 10.540 11.410 0.2094 0.4247 0.4267 39998TIP3 H276569 6.666 10.416 11.348 0.2521 -0.0232 1.3464 39999TIP3 OH276570 10.377 6.418 11.090 -0.7013 0.1641 0.0854 39999TIP3 H176571 10.300 6.371 11.121 0.6736 -1.6265 0.9882 39999TIP3 H276572 10.424 6.354 11.037 1.2757 0.4300 1.4079 40000TIP3 OH276573 5.740 2.475 5.437 -0.1768 -0.0895 0.3037 40000TIP3 H176574 5.736 2.549 5.376 -0.6073 -0.8070 -0.5573 40000TIP3 H276575 5.650 2.464 5.467 -0.2840 -0.8704 -0.3040 40001TIP3 OH276576 8.433 8.353 3.652 0.0648 0.1978 0.4605 40001TIP3 H176577 8.527 8.372 3.657 0.0637 1.0245 -1.5888 40001TIP3 H276578 8.424 8.299 3.573 -1.1035 -0.5747 1.0961 40002TIP3 OH276579 7.041 0.821 11.928 -0.7072 -0.6576 -0.3219 40002TIP3 H176580 7.071 0.909 11.950 0.7758 -1.2435 0.0896 40002TIP3 H276581 6.973 0.802 11.992 0.3943 -0.5792 0.9175 40003TIP3 OH276582 6.339 11.454 10.868 -0.0323 0.0495 0.8344 40003TIP3 H176583 6.318 11.443 10.960 -2.0813 0.2786 0.4309 40003TIP3 H276584 6.265 11.416 10.821 0.2857 1.1994 -0.6953 40004TIP3 OH276585 2.913 7.456 9.760 0.1829 -0.1256 0.2092 40004TIP3 H176586 2.919 7.371 9.803 -0.2209 -0.4657 -0.3933 40004TIP3 H276587 3.004 7.485 9.750 0.3567 -0.7797 -0.1541 40005TIP3 OH276588 11.642 10.006 9.218 0.4514 0.1842 -0.2232 40005TIP3 H176589 11.566 10.005 9.160 -0.1326 1.9889 0.4422 40005TIP3 H276590 11.638 9.922 9.264 -1.2371 0.3133 -0.0885 40006TIP3 OH276591 6.250 8.158 8.495 0.5547 -0.2581 0.1879 40006TIP3 H176592 6.242 8.146 8.400 0.1801 0.3769 0.1342 40006TIP3 H276593 6.228 8.072 8.532 -1.6637 0.0815 -0.1908 40007TIP3 OH276594 7.471 4.329 11.664 0.3137 0.1239 -0.3244 40007TIP3 H176595 7.394 4.302 11.613 -0.1089 -0.6442 0.6723 40007TIP3 H276596 7.500 4.248 11.707 -0.0293 0.9472 1.5324 40008TIP3 OH276597 0.334 5.729 3.129 0.0068 -0.2447 -0.1575 40008TIP3 H176598 0.423 5.698 3.113 1.0721 -0.4753 4.6803 40008TIP3 H276599 0.287 5.650 3.157 -1.1339 0.2751 -0.5763 40009TIP3 OH276600 8.817 9.535 10.371 -0.9191 -0.0242 0.0664 40009TIP3 H176601 8.909 9.512 10.359 -0.9937 0.2732 -1.1136 40009TIP3 H276602 8.819 9.627 10.398 -0.9487 0.6463 -2.0754 40010TIP3 OH276603 6.820 0.611 0.323 0.0463 -0.8137 -0.3199 40010TIP3 H176604 6.793 0.643 0.236 1.2158 0.5296 -0.2288 40010TIP3 H276605 6.824 0.516 0.313 -2.2468 -0.9058 -1.0117 40011TIP3 OH276606 11.256 3.444 -0.018 0.1823 0.3528 -0.5331 40011TIP3 H176607 11.181 3.385 -0.015 0.9401 -0.6221 0.8535 40011TIP3 H276608 11.299 3.431 0.067 1.5637 1.3347 -1.0466 40012TIP3 OH276609 3.456 6.032 9.916 0.5212 -0.4765 0.1001 40012TIP3 H176610 3.409 6.115 9.927 0.2182 -0.0327 -3.2496 40012TIP3 H276611 3.389 5.971 9.885 1.3425 -0.9914 -0.7256 40013TIP3 OH276612 8.402 3.654 1.695 0.4407 -0.6027 0.1644 40013TIP3 H176613 8.488 3.659 1.737 0.1217 0.1343 0.7546 40013TIP3 H276614 8.421 3.641 1.602 1.1948 -0.3018 0.2694 40014TIP3 OH276615 9.339 11.748 10.691 0.0257 0.0483 -0.4770 40014TIP3 H176616 9.342 11.664 10.646 -0.5182 0.3640 -1.1248 40014TIP3 H276617 9.245 11.768 10.698 0.1453 0.5209 -0.1865 40015TIP3 OH276618 8.118 1.917 1.502 -0.4685 -0.5288 1.8051 40015TIP3 H176619 8.180 1.914 1.429 -2.4996 -1.5534 0.0204 40015TIP3 H276620 8.172 1.902 1.580 1.8028 0.7215 0.5901 40016TIP3 OH276621 3.114 7.195 10.505 -0.4645 0.0368 -0.4988 40016TIP3 H176622 3.209 7.203 10.506 -0.5128 0.6648 -0.3036 40016TIP3 H276623 3.084 7.258 10.570 -0.9642 -0.9814 0.2972 40017TIP3 OH276624 9.667 10.632 9.669 -0.2503 -0.2416 -0.1127 40017TIP3 H176625 9.710 10.550 9.647 -2.4572 -1.9340 1.4048 40017TIP3 H276626 9.694 10.650 9.760 0.1595 0.6994 -0.4076 40018TIP3 OH276627 11.860 11.550 9.635 0.2630 0.3739 -0.6410 40018TIP3 H176628 11.868 11.530 9.729 -0.1102 -0.6518 -0.8171 40018TIP3 H276629 11.936 11.509 9.595 -0.5211 -0.7707 -1.0102 40019TIP3 OH276630 1.146 9.900 10.006 -1.0208 -0.5582 0.4836 40019TIP3 H176631 1.215 9.900 10.072 -2.0453 0.6053 1.6060 40019TIP3 H276632 1.142 9.810 9.976 1.6283 -0.4925 -0.3518 40020TIP3 OH276633 10.708 7.352 10.048 -0.1823 0.3171 0.5532 40020TIP3 H176634 10.743 7.442 10.054 -1.7186 0.9215 0.8497 40020TIP3 H276635 10.689 7.328 10.139 2.1907 -1.1753 0.7391 40021TIP3 OH276636 5.659 7.827 3.065 -0.0357 0.0458 -0.5515 40021TIP3 H176637 5.614 7.753 3.106 1.7357 -2.0726 -2.2488 40021TIP3 H276638 5.699 7.874 3.138 -1.0276 -0.7448 0.5369 40022TIP3 OH276639 3.719 10.996 3.272 -0.3112 -0.1801 0.2792 40022TIP3 H176640 3.633 10.997 3.232 -0.3795 0.4429 0.4268 40022TIP3 H276641 3.756 10.911 3.249 -0.4791 0.0304 -0.8059 40023TIP3 OH276642 2.702 9.249 2.289 -0.4883 -0.0097 -0.4251 40023TIP3 H176643 2.673 9.161 2.314 0.2384 -0.4933 -1.2134 40023TIP3 H276644 2.687 9.302 2.366 -1.4369 -0.7153 -0.1116 40024TIP3 OH276645 4.137 10.428 0.715 -0.5482 -0.0000 -0.1227 40024TIP3 H176646 4.052 10.408 0.752 -0.5548 1.7612 0.9134 40024TIP3 H276647 4.199 10.413 0.787 0.3317 -3.0074 -1.3397 40025TIP3 OH276648 9.558 7.408 9.511 -0.0592 -0.2131 -0.0051 40025TIP3 H176649 9.547 7.412 9.416 0.0824 -0.1547 -0.0193 40025TIP3 H276650 9.596 7.322 9.527 1.9717 0.5905 -0.2039 40026TIP3 OH276651 4.492 2.031 10.565 0.1022 -0.2183 -0.1796 40026TIP3 H176652 4.548 2.045 10.490 0.9133 -0.2366 0.4107 40026TIP3 H276653 4.524 1.950 10.605 0.5385 0.4684 0.9223 40027TIP3 OH276654 5.225 5.047 1.723 0.1309 -0.0757 0.0374 40027TIP3 H176655 5.179 5.061 1.806 0.1275 -1.0582 0.2135 40027TIP3 H276656 5.301 5.104 1.728 -1.0754 1.6504 -0.2959 40028TIP3 OH276657 10.808 3.964 10.897 0.1728 -0.1086 0.1549 40028TIP3 H176658 10.758 3.997 10.972 1.9572 -0.0577 1.3821 40028TIP3 H276659 10.742 3.941 10.832 -1.6568 -2.4576 2.6352 40029TIP3 OH276660 5.401 8.803 0.676 -1.0076 0.1353 -0.2376 40029TIP3 H176661 5.314 8.829 0.704 -1.0700 -0.1303 -0.1756 40029TIP3 H276662 5.452 8.797 0.757 -0.7336 0.9989 -0.3413 40030TIP3 OH276663 5.832 7.391 0.615 0.4185 0.2163 -0.5165 40030TIP3 H176664 5.746 7.401 0.657 0.3998 2.1576 -0.8986 40030TIP3 H276665 5.890 7.447 0.668 1.3806 -0.8043 -0.4723 40031TIP3 OH276666 0.950 0.582 3.977 -0.1180 0.1046 0.0868 40031TIP3 H176667 0.924 0.564 4.067 -0.6373 0.9545 0.1163 40031TIP3 H276668 1.045 0.567 3.975 -0.3619 -1.6144 0.3372 40032TIP3 OH276669 3.595 10.246 3.403 -0.3836 0.5596 -0.9063 40032TIP3 H176670 3.570 10.204 3.485 -0.6889 2.2252 -0.0974 40032TIP3 H276671 3.517 10.240 3.348 -0.1761 -0.5660 -1.0937 40033TIP3 OH276672 5.436 7.574 3.084 0.2188 0.4645 0.1930 40033TIP3 H176673 5.436 7.551 2.991 -0.3664 -3.2352 0.9721 40033TIP3 H276674 5.351 7.615 3.099 0.3229 1.1118 -0.8370 40034TIP3 OH276675 7.230 10.320 11.960 0.5608 0.0945 0.0513 40034TIP3 H176676 7.303 10.374 11.931 0.9108 0.9981 2.4049 40034TIP3 H276677 7.261 10.230 11.952 1.9705 0.4619 1.0233 40035TIP3 OH276678 5.930 2.192 2.511 0.0082 -0.6472 -0.5869 40035TIP3 H176679 5.853 2.195 2.454 -0.2382 0.8734 -0.2083 40035TIP3 H276680 6.002 2.220 2.455 -0.3549 1.5810 -0.0183 40036TIP3 OH276681 8.258 0.406 0.051 -0.1249 -0.4094 0.0321 40036TIP3 H176682 8.320 0.375 0.117 -0.5786 -0.5782 0.3890 40036TIP3 H276683 8.196 0.460 0.100 0.5850 0.9858 -0.5674 40037TIP3 OH276684 9.640 7.237 0.606 -0.2366 -0.4864 -0.1986 40037TIP3 H176685 9.718 7.204 0.562 0.2377 2.6232 -1.9710 40037TIP3 H276686 9.568 7.188 0.568 0.6045 -1.4424 -0.6057 40038TIP3 OH276687 6.176 9.785 3.834 0.0373 -0.1842 0.1048 40038TIP3 H176688 6.115 9.763 3.764 -0.9109 -0.1724 0.9092 40038TIP3 H276689 6.136 9.750 3.913 -1.0833 3.4131 1.3264 40039TIP3 OH276690 7.353 6.757 0.039 -0.6435 0.7808 0.5435 40039TIP3 H176691 7.371 6.784 -0.051 3.1223 -0.5300 0.7313 40039TIP3 H276692 7.315 6.670 0.030 -1.8308 1.3074 0.2411 40040TIP3 OH276693 4.541 0.726 1.537 -0.2181 0.2289 -0.3369 40040TIP3 H176694 4.489 0.667 1.591 -0.1977 0.0236 -0.5438 40040TIP3 H276695 4.506 0.716 1.449 -1.3021 1.7210 -0.1101 40041TIP3 OH276696 0.713 11.607 1.244 -0.2556 0.1950 0.2083 40041TIP3 H176697 0.736 11.617 1.151 -0.7328 -0.9791 -0.0459 40041TIP3 H276698 0.619 11.624 1.247 -0.2079 0.4027 0.5079 40042TIP3 OH276699 2.638 9.796 2.313 -0.6280 1.1287 -0.0153 40042TIP3 H176700 2.695 9.804 2.389 -0.7784 -1.2208 0.4323 40042TIP3 H276701 2.696 9.773 2.241 -0.1222 5.6087 -1.3669 40043TIP3 OH276702 2.639 11.354 12.178 0.0267 -0.1013 -0.0650 40043TIP3 H176703 2.614 11.442 12.152 -1.5391 -0.7894 -1.0228 40043TIP3 H276704 2.712 11.332 12.120 0.3137 0.4920 0.0615 40044TIP3 OH276705 7.486 2.570 0.871 0.0036 -0.2692 0.1072 40044TIP3 H176706 7.515 2.660 0.861 0.9028 -0.4614 0.8323 40044TIP3 H276707 7.516 2.526 0.791 -0.0011 -0.0394 -0.0215 40045TIP3 OH276708 0.376 6.793 11.302 -0.3183 0.2821 -0.6345 40045TIP3 H176709 0.297 6.843 11.321 -0.6397 -0.5445 0.2635 40045TIP3 H276710 0.344 6.707 11.272 0.2311 0.3867 -1.5650 40046TIP3 OH276711 4.548 7.543 2.624 -0.3135 -0.1894 0.5338 40046TIP3 H176712 4.629 7.510 2.585 -0.7550 -0.3393 -0.2637 40046TIP3 H276713 4.560 7.638 2.629 -1.5037 0.2811 -3.0421 40047TIP3 OH276714 4.003 5.805 3.352 -0.4329 0.1639 -0.1954 40047TIP3 H176715 4.081 5.751 3.336 -0.4475 0.3459 -0.9092 40047TIP3 H276716 4.033 5.876 3.408 -0.0151 0.3925 -0.7027 40048TIP3 OH276717 11.847 10.032 2.420 0.3823 0.1670 0.2086 40048TIP3 H176718 11.778 9.968 2.408 -0.2783 1.0453 -0.8677 40048TIP3 H276719 11.929 9.983 2.410 0.1004 -1.4756 4.2062 40049TIP3 OH276720 1.586 4.842 0.297 -0.3125 -0.1801 -0.3685 40049TIP3 H176721 1.604 4.850 0.390 0.9039 -0.3856 -0.5724 40049TIP3 H276722 1.503 4.794 0.292 -0.6317 0.2501 0.6002 40050TIP3 OH276723 7.798 8.588 10.160 -0.5357 -0.0563 0.0796 40050TIP3 H176724 7.805 8.626 10.073 -0.2482 -0.7533 -0.2129 40050TIP3 H276725 7.786 8.662 10.219 -2.1525 0.3423 -0.7048 40051TIP3 OH276726 11.047 3.316 9.882 0.2107 -0.7241 0.3115 40051TIP3 H176727 10.959 3.314 9.919 -0.8339 0.3398 -1.8813 40051TIP3 H276728 11.081 3.403 9.903 -0.4448 -0.0607 -1.2421 40052TIP3 OH276729 4.898 9.520 9.847 0.1521 0.0931 -0.2272 40052TIP3 H176730 4.985 9.503 9.885 0.5918 1.3834 -0.6141 40052TIP3 H276731 4.916 9.566 9.765 -0.8973 0.1988 -0.4125 40053TIP3 OH276732 1.868 8.231 3.200 0.6321 -0.1555 0.0226 40053TIP3 H176733 1.928 8.158 3.213 -1.7621 -2.4226 -0.8579 40053TIP3 H276734 1.844 8.227 3.108 -0.2145 1.2545 0.1491 40054TIP3 OH276735 6.774 9.527 4.036 0.4223 -0.5239 0.2799 40054TIP3 H176736 6.727 9.605 4.066 -0.7320 -0.8429 -0.6342 40054TIP3 H276737 6.786 9.475 4.115 -1.3898 -0.7312 0.4789 40055TIP3 OH276738 10.566 2.830 3.560 -0.1183 0.6904 0.4952 40055TIP3 H176739 10.512 2.849 3.637 -0.5372 -0.8015 0.6026 40055TIP3 H276740 10.626 2.905 3.553 1.2784 -0.0215 3.4328 40056TIP3 OH276741 9.612 8.706 0.880 -0.1819 0.2273 -0.7218 40056TIP3 H176742 9.707 8.696 0.880 -0.0237 1.4059 0.3268 40056TIP3 H276743 9.597 8.790 0.837 -0.5469 1.1735 1.1376 40057TIP3 OH276744 9.689 3.044 9.266 0.1200 0.1327 -0.1354 40057TIP3 H176745 9.705 3.138 9.252 1.0581 0.0406 0.2544 40057TIP3 H276746 9.628 3.041 9.340 0.1158 0.4348 -0.1265 40058TIP3 OH276747 2.389 8.572 10.726 -0.6620 0.3431 0.0103 40058TIP3 H176748 2.408 8.509 10.657 1.1536 0.4447 0.3620 40058TIP3 H276749 2.395 8.521 10.807 0.7115 0.8914 0.2877 40059TIP3 OH276750 6.859 9.122 2.564 1.0661 -0.2770 0.0715 40059TIP3 H176751 6.944 9.099 2.601 0.9244 -0.3649 0.3535 40059TIP3 H276752 6.866 9.214 2.542 0.3299 0.4933 2.7317 40060TIP3 OH276753 10.193 0.783 4.028 -0.8387 -0.2220 0.0645 40060TIP3 H176754 10.182 0.728 3.950 -1.1453 0.6237 -0.5032 40060TIP3 H276755 10.184 0.873 3.995 1.0600 0.2517 0.7331 40061TIP3 OH276756 11.702 8.125 11.740 0.0310 0.5404 -0.2494 40061TIP3 H176757 11.792 8.108 11.711 0.7404 2.2214 0.8056 40061TIP3 H276758 11.682 8.213 11.707 -1.3383 0.1031 -0.6639 40062TIP3 OH276759 8.493 0.087 4.244 0.6281 0.5456 -0.2303 40062TIP3 H176760 8.441 0.096 4.164 0.1241 -0.5128 -0.0464 40062TIP3 H276761 8.579 0.061 4.214 0.5590 0.5667 -0.4494 40063TIP3 OH276762 9.339 8.644 11.732 -0.4755 -0.4204 -0.5938 40063TIP3 H176763 9.368 8.559 11.763 -0.7244 -0.1098 0.5347 40063TIP3 H276764 9.388 8.707 11.784 -1.4588 0.1146 -0.2791 40064TIP3 OH276765 2.837 9.708 2.136 0.1606 0.4157 -0.0353 40064TIP3 H176766 2.920 9.739 2.174 0.9915 0.0799 -1.4824 40064TIP3 H276767 2.854 9.616 2.116 -0.0729 0.6843 -1.5816 40065TIP3 OH276768 5.026 0.593 8.835 -0.0099 0.8168 0.0586 40065TIP3 H176769 5.120 0.571 8.829 -0.1255 0.0143 0.9596 40065TIP3 H276770 5.019 0.646 8.914 -0.3332 0.7841 0.0519 40066TIP3 OH276771 11.401 2.393 8.460 0.5493 0.0735 -0.3343 40066TIP3 H176772 11.480 2.426 8.502 0.5358 0.6637 -0.7686 40066TIP3 H276773 11.433 2.346 8.383 0.5255 -0.3592 -0.0819 40067TIP3 OH276774 9.577 6.967 9.857 -0.2202 0.7337 0.0434 40067TIP3 H176775 9.519 7.037 9.824 0.2998 0.6505 -1.1091 40067TIP3 H276776 9.665 6.996 9.833 -0.0591 -0.7071 -1.2852 40068TIP3 OH276777 4.689 7.542 10.863 0.5690 0.0849 -0.4411 40068TIP3 H176778 4.779 7.515 10.883 0.1439 -2.3125 -1.4488 40068TIP3 H276779 4.638 7.511 10.937 0.4354 0.5716 -0.3301 40069TIP3 OH276780 0.887 3.556 12.334 -0.2048 -0.2072 -0.4880 40069TIP3 H176781 0.852 3.474 12.369 2.2571 -1.9289 -1.7528 40069TIP3 H276782 0.942 3.590 12.405 -0.1450 -0.3936 -0.4437 40070TIP3 OH276783 0.361 6.472 1.245 0.0870 0.5151 0.6203 40070TIP3 H176784 0.427 6.541 1.242 0.8670 0.0598 3.5991 40070TIP3 H276785 0.411 6.391 1.246 -0.7630 -0.0941 -1.3962 40071TIP3 OH276786 6.197 3.174 1.108 0.3046 -0.0855 -0.4908 40071TIP3 H176787 6.217 3.205 1.197 1.0384 -1.6464 -0.0691 40071TIP3 H276788 6.262 3.218 1.053 -0.8664 1.7709 -0.4582 40072TIP3 OH276789 10.267 7.449 10.765 -0.1574 -0.0255 -0.1501 40072TIP3 H176790 10.303 7.360 10.756 0.5340 0.1892 0.4429 40072TIP3 H276791 10.321 7.503 10.709 -0.2829 0.1068 -0.1447 40073TIP3 OH276792 5.591 2.242 12.178 -0.6024 0.0027 -0.2430 40073TIP3 H176793 5.640 2.229 12.097 0.0957 -0.4773 0.2451 40073TIP3 H276794 5.657 2.270 12.242 -0.6044 -2.2739 0.8618 40074TIP3 OH276795 0.361 11.854 3.116 -0.1895 -0.3015 -0.6179 40074TIP3 H176796 0.399 11.919 3.058 0.3139 -0.9311 -1.0091 40074TIP3 H276797 0.407 11.773 3.095 -0.0821 -0.5685 0.5802 40075TIP3 OH276798 11.913 10.221 12.485 -0.3213 -0.0406 0.1263 40075TIP3 H176799 11.855 10.244 12.413 -0.0319 0.6506 0.0986 40075TIP3 H276800 11.885 10.134 12.513 -0.0968 -0.5455 -1.1620 40076TIP3 OH276801 10.849 1.732 0.793 0.3887 0.1771 0.3743 40076TIP3 H176802 10.815 1.643 0.807 0.6875 0.0835 0.5005 40076TIP3 H276803 10.938 1.720 0.760 0.9521 0.4284 1.7307 40077TIP3 OH276804 8.801 10.651 12.251 0.3353 -0.3839 0.2810 40077TIP3 H176805 8.721 10.630 12.204 0.4509 0.5379 -0.3526 40077TIP3 H276806 8.832 10.567 12.285 -0.8183 -0.7710 0.4226 40078TIP3 OH276807 6.752 5.864 9.999 -0.2851 -0.4204 -0.6267 40078TIP3 H176808 6.657 5.875 10.004 -0.1074 0.6295 0.6658 40078TIP3 H276809 6.768 5.778 10.039 -0.6298 -0.2989 -0.2212 40079TIP3 OH276810 2.891 10.533 2.636 0.7981 -0.5413 0.4648 40079TIP3 H176811 2.953 10.460 2.639 0.2350 -1.0595 -0.0482 40079TIP3 H276812 2.945 10.611 2.632 1.4244 -1.0134 -0.8291 40080TIP3 OH276813 1.285 6.805 12.456 -1.1871 0.1761 -0.1018 40080TIP3 H176814 1.246 6.774 12.538 -0.8256 0.1160 0.0463 40080TIP3 H276815 1.341 6.878 12.482 0.6544 -1.2152 0.0227 40081TIP3 OH276816 8.519 0.268 11.336 0.1223 -0.1038 -0.7361 40081TIP3 H176817 8.532 0.286 11.243 0.6989 0.5695 -0.5279 40081TIP3 H276818 8.428 0.238 11.342 -0.0456 0.2475 -1.4544 40082TIP3 OH276819 3.598 0.740 11.131 -0.2911 0.1171 -0.1342 40082TIP3 H176820 3.654 0.667 11.105 -0.5148 -0.3361 0.6448 40082TIP3 H276821 3.605 0.744 11.226 1.2218 2.3224 -0.2586 40083TIP3 OH276822 8.132 11.082 11.577 0.3067 0.2739 0.0692 40083TIP3 H176823 8.224 11.056 11.584 0.1791 0.0829 1.2392 40083TIP3 H276824 8.123 11.155 11.638 -0.4237 -0.0036 0.3035 40084TIP3 OH276825 2.082 4.958 8.246 0.1430 0.0291 -0.1747 40084TIP3 H176826 2.177 4.957 8.255 0.1082 0.6228 0.3590 40084TIP3 H276827 2.065 5.011 8.169 0.2867 -1.2873 -1.1403 40085TIP3 OH276828 1.555 1.069 11.263 -0.5157 -0.1781 -0.5349 40085TIP3 H176829 1.573 1.011 11.190 -0.7779 -0.1465 -0.6257 40085TIP3 H276830 1.588 1.155 11.236 2.2898 -0.7881 0.6191 40086TIP3 OH276831 7.673 7.202 5.231 0.1939 0.8904 -0.0339 40086TIP3 H176832 7.697 7.264 5.301 -0.9948 0.0802 1.1258 40086TIP3 H276833 7.748 7.205 5.171 0.9810 2.0661 0.9390 40087TIP3 OH276834 0.298 3.861 11.710 0.0749 0.0531 -0.0520 40087TIP3 H176835 0.376 3.879 11.763 -0.7537 1.6680 0.6853 40087TIP3 H276836 0.249 3.797 11.761 0.3300 -0.0540 0.0636 40088TIP3 OH276837 3.263 2.916 3.372 -0.0529 0.0406 0.6587 40088TIP3 H176838 3.323 2.970 3.425 -1.9651 1.7257 1.2241 40088TIP3 H276839 3.229 2.852 3.434 1.1975 -1.0183 0.3021 40089TIP3 OH276840 6.200 11.100 2.677 -0.0067 0.1882 0.5791 40089TIP3 H176841 6.181 11.133 2.589 -0.3202 -1.1460 0.1168 40089TIP3 H276842 6.265 11.031 2.662 -0.6654 -0.6113 1.2937 40090TIP3 OH276843 5.051 8.918 12.926 0.0837 -0.0615 0.3004 40090TIP3 H176844 5.016 8.995 12.972 -2.3765 0.4434 -2.1356 40090TIP3 H276845 4.980 8.854 12.930 0.0730 -0.2703 -1.9557 40091TIP3 OH276846 11.577 11.822 0.835 0.0944 0.5803 -0.0175 40091TIP3 H176847 11.613 11.836 0.922 -1.4120 1.7263 0.4532 40091TIP3 H276848 11.496 11.773 0.849 -0.6713 1.6069 -0.6459 40092TIP3 OH276849 8.867 1.022 11.870 0.3337 -0.0039 -0.1255 40092TIP3 H176850 8.897 1.095 11.817 1.7742 -1.4436 -1.4169 40092TIP3 H276851 8.866 0.947 11.810 2.0024 -1.7085 1.8014 40093TIP3 OH276852 4.008 1.571 1.092 0.1944 0.0485 0.0637 40093TIP3 H176853 4.073 1.535 1.152 0.2926 -1.4363 -0.8624 40093TIP3 H276854 4.044 1.656 1.066 2.0351 -0.9139 -0.7611 40094TIP3 OH276855 8.567 1.509 4.077 0.1543 0.6369 0.5926 40094TIP3 H176856 8.509 1.526 4.003 0.1384 -0.5446 0.3136 40094TIP3 H276857 8.524 1.439 4.126 1.4337 -0.4409 0.2369 40095TIP3 OH276858 2.705 0.685 12.904 -0.6901 -0.1767 -0.5959 40095TIP3 H176859 2.739 0.768 12.936 0.6106 -0.8572 -0.1677 40095TIP3 H276860 2.651 0.652 12.976 -0.0712 -0.3647 -0.2158 40096TIP3 OH276861 6.217 10.232 10.752 0.4757 0.2253 -0.6160 40096TIP3 H176862 6.261 10.316 10.745 0.0233 0.8139 2.2236 40096TIP3 H276863 6.219 10.211 10.846 -3.8366 -0.4132 -0.4289 40097TIP3 OH276864 9.656 1.970 3.331 0.3518 -0.2243 -0.4239 40097TIP3 H176865 9.658 1.913 3.408 0.7765 0.7613 0.3145 40097TIP3 H276866 9.683 2.056 3.364 0.0130 0.3413 -1.5717 40098TIP3 OH276867 2.492 3.439 2.791 -0.0687 0.1389 -1.0498 40098TIP3 H176868 2.447 3.383 2.854 -1.3192 2.9826 0.7946 40098TIP3 H276869 2.422 3.492 2.752 0.9736 0.0494 -3.1722 40099TIP3 OH276870 2.052 4.064 10.395 -0.2688 -0.2066 0.1289 40099TIP3 H176871 2.013 4.084 10.480 0.5885 -1.3220 0.7927 40099TIP3 H276872 1.979 4.030 10.343 -0.8592 0.7572 0.2932 40100TIP3 OH276873 5.476 1.134 11.728 -0.3226 -0.1996 0.3758 40100TIP3 H176874 5.386 1.106 11.709 -1.2468 0.9196 2.5918 40100TIP3 H276875 5.468 1.227 11.749 1.6604 0.3336 -0.9669 40101TIP3 OH276876 2.001 6.067 9.818 0.0889 -0.0568 0.6042 40101TIP3 H176877 1.908 6.074 9.798 0.0564 2.6297 1.2650 40101TIP3 H276878 2.004 6.039 9.910 0.1392 -4.7708 -0.5757 40102TIP3 OH276879 3.567 7.212 9.901 -0.9385 0.0771 0.0521 40102TIP3 H176880 3.590 7.305 9.902 1.1327 -0.3900 0.8618 40102TIP3 H276881 3.489 7.207 9.846 -1.1138 2.2890 0.0202 40103TIP3 OH276882 4.798 10.566 11.899 -0.0694 0.6101 0.0934 40103TIP3 H176883 4.860 10.581 11.827 -0.3268 1.4970 0.0479 40103TIP3 H276884 4.834 10.491 11.946 0.6091 0.6149 -0.4049 40104TIP3 OH276885 10.687 9.321 10.650 -0.5759 -0.1907 0.0744 40104TIP3 H176886 10.732 9.405 10.643 0.3640 -0.6918 -0.0226 40104TIP3 H276887 10.600 9.343 10.684 -0.1943 0.7686 0.4525 40105TIP3 OH276888 8.348 6.848 0.161 0.2112 0.3251 -0.3245 40105TIP3 H176889 8.320 6.926 0.113 1.0654 1.2762 0.6802 40105TIP3 H276890 8.423 6.815 0.111 1.3901 1.5789 0.5600 40106TIP3 OH276891 3.383 0.413 2.448 0.0138 0.5891 0.4940 40106TIP3 H176892 3.348 0.478 2.509 -1.5462 0.5200 -0.2825 40106TIP3 H276893 3.478 0.431 2.446 -0.2044 2.0186 1.2301 40107TIP3 OH276894 5.415 8.554 9.798 0.1994 0.5451 0.7749 40107TIP3 H176895 5.461 8.487 9.748 -0.4758 0.7917 -0.2160 40107TIP3 H276896 5.323 8.543 9.775 -0.1177 0.7559 1.8808 40108TIP3 OH276897 9.773 11.185 12.551 -0.4522 0.3476 -0.5261 40108TIP3 H176898 9.771 11.216 12.641 -1.4907 0.8089 -0.6898 40108TIP3 H276899 9.713 11.111 12.550 -0.4888 0.3798 -0.8496 40109TIP3 OH276900 5.938 11.281 10.250 -0.3683 0.4502 0.3853 40109TIP3 H176901 5.880 11.214 10.287 0.3090 -1.1170 -1.2429 40109TIP3 H276902 5.936 11.265 10.155 2.8563 0.1857 0.2585 40110TIP3 OH276903 3.405 2.736 8.923 -0.1963 0.2243 -0.1512 40110TIP3 H176904 3.437 2.791 8.994 1.6508 -0.9639 0.0245 40110TIP3 H276905 3.326 2.694 8.958 0.0764 0.4934 0.7944 40111TIP3 OH276906 0.102 7.401 11.829 0.5179 0.7740 0.4958 40111TIP3 H176907 0.121 7.420 11.921 0.5679 -0.2219 0.7080 40111TIP3 H276908 0.080 7.486 11.790 0.6229 1.2223 1.3953 40112TIP3 OH276909 7.556 8.554 12.750 -0.0898 0.3481 -0.0556 40112TIP3 H176910 7.509 8.474 12.774 0.6324 0.1139 0.6430 40112TIP3 H276911 7.563 8.551 12.655 -0.4517 -0.2080 -0.0645 40113TIP3 OH276912 10.759 10.383 1.472 0.0423 0.2041 0.1254 40113TIP3 H176913 10.788 10.319 1.536 -0.2208 2.6423 2.8800 40113TIP3 H276914 10.840 10.419 1.435 0.1906 -1.1899 -0.9964 40114TIP3 OH276915 8.512 1.248 0.127 0.9803 0.1970 0.0927 40114TIP3 H176916 8.534 1.337 0.155 -1.0598 0.9095 -0.3930 40114TIP3 H276917 8.487 1.258 0.035 0.8587 -0.9087 -0.0025 40115TIP3 OH276918 11.742 9.269 0.445 0.3164 -0.1302 0.1154 40115TIP3 H176919 11.682 9.272 0.371 -1.2378 -0.4090 1.2987 40115TIP3 H276920 11.715 9.192 0.495 1.8317 -0.4007 0.5735 40116TIP3 OH276921 0.283 5.673 1.808 0.3428 0.2256 -0.0269 40116TIP3 H176922 0.216 5.609 1.834 1.5009 -0.2569 1.9129 40116TIP3 H276923 0.233 5.751 1.783 -0.9656 -0.1669 1.2111 40117TIP3 OH276924 5.831 10.611 10.196 -0.1808 -0.0227 0.2395 40117TIP3 H176925 5.925 10.599 10.188 -0.1909 0.8017 -1.8852 40117TIP3 H276926 5.805 10.552 10.267 1.9772 0.1484 1.2603 40118TIP3 OH276927 8.115 0.715 10.837 0.4722 -0.1438 -0.4587 40118TIP3 H176928 8.042 0.738 10.894 3.6433 -0.5882 4.3679 40118TIP3 H276929 8.170 0.793 10.836 0.8246 -0.3640 -2.5855 40119TIP3 OH276930 4.179 5.181 4.711 -0.2510 0.1094 0.4623 40119TIP3 H176931 4.245 5.237 4.671 0.0016 -0.8470 -0.5276 40119TIP3 H276932 4.225 5.136 4.782 -0.1145 0.1889 0.4238 40120TIP3 OH276933 7.740 8.319 2.024 -0.2035 -0.1015 -0.2202 40120TIP3 H176934 7.771 8.229 2.036 -0.3290 -0.4958 -2.3771 40120TIP3 H276935 7.784 8.349 1.944 -0.6342 1.5499 0.1141 40121TIP3 OH276936 0.135 1.670 0.759 -0.3434 -0.6562 -0.2676 40121TIP3 H176937 0.146 1.683 0.854 -1.2148 1.1024 -0.3612 40121TIP3 H276938 0.041 1.681 0.745 -0.4216 -2.3218 -1.1687 40122TIP3 OH276939 10.051 3.686 10.965 0.1777 0.6514 -0.4652 40122TIP3 H176940 10.133 3.643 10.940 0.7156 0.4727 1.4557 40122TIP3 H276941 10.071 3.779 10.963 -0.6770 0.8612 -3.5606 40123TIP3 OH276942 11.750 4.308 10.363 -0.3375 0.0014 0.1885 40123TIP3 H176943 11.682 4.253 10.402 0.6277 0.3445 2.5620 40123TIP3 H276944 11.818 4.247 10.336 0.2648 -0.0966 1.8340 40124TIP3 OH276945 6.001 2.797 11.640 -0.1837 0.1857 0.1722 40124TIP3 H176946 5.979 2.854 11.713 1.3979 -0.6474 1.3529 40124TIP3 H276947 6.084 2.756 11.665 -1.3331 -2.8126 -0.4881 40125TIP3 OH276948 8.355 0.648 12.329 -0.6033 -0.1715 0.1691 40125TIP3 H176949 8.351 0.617 12.238 -3.4920 0.1315 0.0926 40125TIP3 H276950 8.359 0.743 12.322 1.3300 -0.2067 0.4052 40126TIP3 OH276951 1.379 0.084 9.626 -0.2473 -1.0114 -0.7233 40126TIP3 H176952 1.468 0.096 9.659 -0.3873 1.5781 -1.0761 40126TIP3 H276953 1.389 0.028 9.549 0.8213 -2.2298 0.2768 40127TIP3 OH276954 8.835 8.159 11.451 0.2957 -0.6053 0.5143 40127TIP3 H176955 8.811 8.206 11.531 -1.2522 1.3544 -1.0065 40127TIP3 H276956 8.925 8.188 11.433 0.7974 -1.3513 1.6860 40128TIP3 OH276957 4.404 9.020 10.014 -0.0153 0.3392 -0.1037 40128TIP3 H176958 4.398 9.033 10.109 -1.7034 -0.5869 -0.0422 40128TIP3 H276959 4.444 9.101 9.981 -0.0690 0.9763 1.3277 40129TIP3 OH276960 3.536 11.050 0.001 -0.2112 0.2857 0.0851 40129TIP3 H176961 3.491 11.134 -0.008 0.4552 0.6202 -0.1562 40129TIP3 H276962 3.520 11.025 0.092 -0.3074 0.7363 0.1965 40130TIP3 OH276963 1.513 0.440 9.719 0.7247 0.3851 -0.0367 40130TIP3 H176964 1.600 0.454 9.681 0.8407 0.6037 0.3016 40130TIP3 H276965 1.452 0.456 9.647 0.8612 2.3854 0.2410 40131TIP3 OH276966 11.007 2.963 1.627 -0.1583 -0.0966 0.4052 40131TIP3 H176967 11.028 2.984 1.718 1.2849 -0.4480 0.1726 40131TIP3 H276968 11.004 2.867 1.625 2.0318 -0.2083 -0.3338 40132TIP3 OH276969 4.764 9.511 10.095 -0.0129 -0.0267 0.4490 40132TIP3 H176970 4.817 9.432 10.089 0.6896 0.4852 -0.2463 40132TIP3 H276971 4.780 9.557 10.013 -0.3694 0.8639 0.8669 40133TIP3 OH276972 5.992 0.152 1.390 -0.2317 0.1699 0.3913 40133TIP3 H176973 5.989 0.082 1.455 2.1852 0.3364 0.7929 40133TIP3 H276974 6.065 0.128 1.333 -2.5766 -0.2583 -2.7042 40134TIP3 OH276975 5.891 10.475 2.716 0.2068 -0.1628 0.0833 40134TIP3 H176976 5.920 10.562 2.744 -1.3824 0.5099 -0.2522 40134TIP3 H276977 5.860 10.487 2.627 -1.0967 -0.7926 0.4175 40135TIP3 OH276978 5.328 4.612 3.665 -0.1357 0.3673 -0.2408 40135TIP3 H176979 5.377 4.536 3.633 -0.4858 0.4400 -0.9639 40135TIP3 H276980 5.390 4.685 3.658 -0.0389 0.2862 -0.2391 40136TIP3 OH276981 4.033 5.586 10.967 -0.2134 -0.5151 0.8380 40136TIP3 H176982 3.945 5.613 10.940 -1.1474 -2.7561 1.4173 40136TIP3 H276983 4.031 5.591 11.063 -0.1578 -1.8487 0.9157 40137TIP3 OH276984 3.871 1.611 11.170 0.2169 -0.3879 -0.4213 40137TIP3 H176985 3.922 1.630 11.249 -0.9868 -2.0253 0.8031 40137TIP3 H276986 3.920 1.654 11.100 1.6390 0.6356 1.1110 40138TIP3 OH276987 6.234 6.375 0.121 0.4391 0.0381 -0.2905 40138TIP3 H176988 6.224 6.380 0.216 1.3312 -1.6653 -0.0707 40138TIP3 H276989 6.318 6.416 0.103 -0.8704 2.8015 -0.7172 40139TIP3 OH276990 1.644 3.815 9.298 -0.1120 0.8329 0.3909 40139TIP3 H176991 1.589 3.768 9.360 0.8598 -0.6756 0.1778 40139TIP3 H276992 1.724 3.835 9.348 -0.1583 1.4530 0.2176 40140TIP3 OH276993 6.358 9.661 3.694 0.1995 0.4740 0.0665 40140TIP3 H176994 6.310 9.717 3.756 1.1457 1.9305 -0.4601 40140TIP3 H276995 6.406 9.600 3.750 -1.4604 -0.3855 0.6324 40141TIP3 OH276996 6.187 5.234 1.459 -0.2490 0.0797 -0.6152 40141TIP3 H176997 6.260 5.285 1.493 -1.0780 1.1779 -0.4423 40141TIP3 H276998 6.129 5.221 1.534 -0.2734 -0.7340 -0.7626 40142TIP3 OH276999 2.165 2.046 11.435 -0.0361 0.2351 -0.3336 40142TIP3 H177000 2.217 2.024 11.358 1.8949 -1.3748 1.3186 40142TIP3 H277001 2.100 2.109 11.403 -0.1012 -1.2483 -3.4955 40143TIP3 OH277002 8.434 4.549 1.584 0.1272 0.3139 0.3248 40143TIP3 H177003 8.482 4.469 1.606 0.6589 0.7652 0.8365 40143TIP3 H277004 8.394 4.530 1.499 2.3091 0.3831 -0.7851 40144TIP3 OH277005 10.156 1.485 1.696 -0.2836 0.4130 -0.1084 40144TIP3 H177006 10.085 1.445 1.646 -0.1151 1.5504 -1.2966 40144TIP3 H277007 10.112 1.532 1.767 -0.6297 0.0924 -0.1056 40145TIP3 OH277008 1.896 2.434 9.653 -0.2695 0.6631 0.1147 40145TIP3 H177009 1.915 2.347 9.618 0.5958 1.8108 -2.4605 40145TIP3 H277010 1.903 2.423 9.748 0.3679 -1.9294 -0.1597 40146TIP3 OH277011 2.370 4.660 12.608 -0.4482 -0.0039 0.6425 40146TIP3 H177012 2.439 4.723 12.587 -1.2286 0.2860 -1.1822 40146TIP3 H277013 2.372 4.654 12.704 0.7043 1.5735 0.7551 40147TIP3 OH277014 2.132 5.516 12.567 0.3402 0.1805 0.1263 40147TIP3 H177015 2.096 5.452 12.629 0.0346 1.4635 1.3172 40147TIP3 H277016 2.226 5.504 12.573 0.3208 0.3594 0.9382 40148TIP3 OH277017 3.793 8.172 12.194 0.0511 0.1149 0.4281 40148TIP3 H177018 3.753 8.181 12.108 3.4264 1.4316 -1.1813 40148TIP3 H277019 3.809 8.078 12.204 0.3410 0.0375 -0.7330 40149TIP3 OH277020 6.260 7.848 12.309 0.4432 0.3212 0.0363 40149TIP3 H177021 6.185 7.854 12.250 0.8497 -2.5879 -0.9419 40149TIP3 H277022 6.230 7.886 12.391 -1.6213 0.5133 -0.7656 40150TIP3 OH277023 8.506 2.279 9.223 -0.4959 -0.1636 0.2864 40150TIP3 H177024 8.596 2.253 9.240 0.3346 1.1328 -1.7417 40150TIP3 H277025 8.499 2.367 9.261 -0.5213 0.2181 -0.5884 40151TIP3 OH277026 2.521 11.627 8.306 -0.2740 0.0110 -0.5663 40151TIP3 H177027 2.576 11.606 8.382 -0.5941 1.6218 0.1705 40151TIP3 H277028 2.511 11.544 8.260 1.0126 -0.7544 0.4400 40152TIP3 OH277029 3.617 4.275 12.487 -0.5024 -0.3503 0.2099 40152TIP3 H177030 3.666 4.259 12.406 -1.5451 -1.9298 -0.1433 40152TIP3 H277031 3.538 4.322 12.458 -0.4235 -0.0726 0.4409 40153TIP3 OH277032 4.430 6.045 9.773 -0.0016 0.4931 0.1217 40153TIP3 H177033 4.381 6.122 9.744 -0.2402 0.5626 0.7033 40153TIP3 H277034 4.375 5.970 9.748 0.8183 0.4169 -1.6253 40154TIP3 OH277035 3.123 4.929 0.625 0.4975 -1.2054 0.5723 40154TIP3 H177036 3.179 4.960 0.697 -0.2136 0.1201 0.5775 40154TIP3 H277037 3.098 5.008 0.578 1.7850 -2.0993 -1.8139 40155TIP3 OH277038 11.176 10.162 4.190 -0.7464 -0.1744 -0.1844 40155TIP3 H177039 11.085 10.192 4.182 -1.0502 -0.5415 1.4406 40155TIP3 H277040 11.213 10.217 4.260 0.0069 -0.6249 -0.2180 40156TIP3 OH277041 6.760 3.075 0.344 -0.3247 0.0709 -0.3538 40156TIP3 H177042 6.819 3.149 0.339 1.6173 -1.3461 0.3769 40156TIP3 H277043 6.742 3.051 0.253 0.1353 0.5911 -0.5806 40157TIP3 OH277044 5.936 10.608 9.424 -0.3896 0.3371 0.3757 40157TIP3 H177045 5.981 10.687 9.395 -1.3571 0.7261 -0.1211 40157TIP3 H277046 5.936 10.551 9.347 -0.8568 0.3987 0.3254 40158TIP3 OH277047 0.539 11.291 8.689 -0.1981 -0.2147 0.1998 40158TIP3 H177048 0.478 11.228 8.726 0.4338 -0.3968 0.9679 40158TIP3 H277049 0.534 11.366 8.749 0.4553 -0.3072 0.3836 40159TIP3 OH277050 2.248 2.649 10.545 0.5193 -0.0820 0.2969 40159TIP3 H177051 2.325 2.593 10.547 1.2258 0.9001 1.1229 40159TIP3 H277052 2.199 2.619 10.468 1.0784 -1.5441 0.4899 40160TIP3 OH277053 6.726 0.977 9.101 0.6570 0.2803 0.1775 40160TIP3 H177054 6.821 0.968 9.096 0.5178 -0.7168 -1.2553 40160TIP3 H277055 6.692 0.894 9.069 -0.7175 0.7564 0.3227 40161TIP3 OH277056 10.564 6.644 2.789 -0.4512 -0.1367 0.2362 40161TIP3 H177057 10.645 6.685 2.821 0.4635 -1.2082 -0.6589 40161TIP3 H277058 10.496 6.707 2.812 0.8549 1.7514 -0.7656 40162TIP3 OH277059 11.415 10.368 9.813 0.2728 -0.6222 -0.3275 40162TIP3 H177060 11.392 10.355 9.721 -2.4035 -1.2653 0.3587 40162TIP3 H277061 11.335 10.399 9.854 1.5673 0.2468 1.7057 40163TIP3 OH277062 2.383 2.767 9.980 -0.1063 0.9760 -0.3099 40163TIP3 H177063 2.289 2.771 9.966 -0.5545 1.7841 2.2931 40163TIP3 H277064 2.418 2.725 9.902 -2.6397 0.4329 -1.2310 40164TIP3 OH277065 9.971 11.114 11.019 -0.0265 0.1826 -0.2765 40164TIP3 H177066 9.994 11.092 10.928 0.2346 -0.9523 0.0491 40164TIP3 H277067 9.886 11.157 11.012 0.3328 0.7957 -1.1277 40165TIP3 OH277068 3.439 10.628 3.243 -0.2764 0.2632 0.3677 40165TIP3 H177069 3.508 10.563 3.253 -1.5632 -1.3583 -0.8336 40165TIP3 H277070 3.452 10.665 3.156 0.5764 1.8585 1.1153 40166TIP3 OH277071 3.310 1.440 1.284 -0.1180 0.5115 -0.0113 40166TIP3 H177072 3.324 1.390 1.204 0.5279 0.8697 -0.1294 40166TIP3 H277073 3.393 1.483 1.300 0.4018 -1.0867 1.9410 40167TIP3 OH277074 2.505 6.731 12.425 1.0203 0.1288 0.3508 40167TIP3 H177075 2.491 6.750 12.332 0.2910 -0.7939 0.2516 40167TIP3 H277076 2.599 6.714 12.432 0.8973 -1.0719 -0.4877 40168TIP3 OH277077 5.538 7.160 9.249 0.0916 -0.3196 0.1784 40168TIP3 H177078 5.589 7.216 9.191 2.8695 -1.9300 0.8790 40168TIP3 H277079 5.516 7.215 9.323 -1.9123 1.2413 -1.4497 40169TIP3 OH277080 4.171 7.528 9.811 0.2930 0.1586 0.3127 40169TIP3 H177081 4.123 7.589 9.756 0.4964 0.0112 -0.0323 40169TIP3 H277082 4.249 7.577 9.838 1.1839 -0.3919 -1.1203 40170TIP3 OH277083 1.717 10.266 10.396 0.4076 0.3030 0.1313 40170TIP3 H177084 1.652 10.322 10.439 0.4623 0.7379 -0.3297 40170TIP3 H277085 1.665 10.210 10.338 0.5334 2.5147 -2.3610 40171TIP3 OH277086 2.762 2.661 1.786 -0.0556 -0.3445 -0.1603 40171TIP3 H177087 2.675 2.663 1.746 -0.5693 1.1898 0.9286 40171TIP3 H277088 2.748 2.694 1.875 1.8630 1.3715 -0.4310 40172TIP3 OH277089 5.479 11.379 12.370 -0.4219 -0.5342 0.0829 40172TIP3 H177090 5.469 11.445 12.302 0.5661 0.7960 1.1728 40172TIP3 H277091 5.390 11.355 12.393 -0.7868 -0.0485 -0.7791 40173TIP3 OH277092 11.511 6.484 12.737 -0.0967 0.6738 0.2835 40173TIP3 H177093 11.452 6.449 12.804 0.2308 -0.1964 0.1364 40173TIP3 H277094 11.588 6.428 12.743 -0.1437 0.4582 -0.9564 40174TIP3 OH277095 0.702 0.336 11.743 -0.6375 0.4689 0.1593 40174TIP3 H177096 0.617 0.355 11.782 -0.3318 0.8017 0.6741 40174TIP3 H277097 0.748 0.285 11.810 -0.2972 0.6112 0.0361 40175TIP3 OH277098 0.337 3.352 3.409 0.5496 0.2945 -0.4597 40175TIP3 H177099 0.277 3.312 3.347 0.5113 0.2326 -0.3836 40175TIP3 H277100 0.302 3.441 3.422 0.2601 0.1397 -0.1372 40176TIP3 OH277101 11.500 2.652 12.952 0.4466 0.5580 -0.2926 40176TIP3 H177102 11.471 2.617 12.867 -2.3366 1.3195 0.2244 40176TIP3 H277103 11.441 2.725 12.968 0.0895 -0.2853 2.8005 40177TIP3 OH277104 1.613 0.906 0.776 -0.3536 -0.1964 0.4490 40177TIP3 H177105 1.694 0.884 0.730 -0.1506 -0.3432 0.8828 40177TIP3 H277106 1.582 0.824 0.813 -0.4425 -0.0479 0.7050 40178TIP3 OH277107 6.965 10.748 1.240 -0.0084 -0.1555 -0.1861 40178TIP3 H177108 7.018 10.726 1.163 0.2790 -1.4242 0.3445 40178TIP3 H277109 7.029 10.758 1.310 -0.3183 0.4241 0.0192 40179TIP3 OH277110 3.303 8.600 3.448 0.7764 0.0697 -0.2570 40179TIP3 H177111 3.346 8.557 3.375 -1.1385 0.1886 -1.5275 40179TIP3 H277112 3.260 8.529 3.496 0.1807 0.2209 -0.5590 40180TIP3 OH277113 4.873 6.466 11.891 -0.4547 0.4041 -0.0765 40180TIP3 H177114 4.953 6.505 11.925 0.7671 -0.7165 -1.4640 40180TIP3 H277115 4.883 6.372 11.909 -1.3193 0.2177 -0.5080 40181TIP3 OH277116 6.812 9.913 12.880 0.0171 0.4548 -0.5687 40181TIP3 H177117 6.764 9.969 12.818 -0.2652 -1.4080 -2.1177 40181TIP3 H277118 6.826 9.831 12.833 -0.7391 -1.2967 2.0591 40182TIP3 OH277119 8.924 6.695 10.567 -0.2298 -0.5613 0.0886 40182TIP3 H177120 8.855 6.636 10.596 -0.1647 0.7342 3.2759 40182TIP3 H277121 8.893 6.782 10.591 -0.0913 0.8489 -3.9395 40183TIP3 OH277122 5.214 10.914 10.837 -0.1999 -0.4839 0.4220 40183TIP3 H177123 5.221 10.990 10.895 0.1587 0.2188 -0.5045 40183TIP3 H277124 5.245 10.840 10.890 0.7635 0.2466 0.9180 40184TIP3 OH277125 2.063 11.414 0.660 0.4599 -0.0163 0.1815 40184TIP3 H177126 2.058 11.414 0.756 -0.9058 0.9032 0.1402 40184TIP3 H277127 2.095 11.501 0.638 1.0358 -0.3226 -0.1985 40185TIP3 OH277128 10.659 4.266 0.567 -0.4959 0.2691 0.8037 40185TIP3 H177129 10.718 4.212 0.515 -0.9284 -0.5884 1.1873 40185TIP3 H277130 10.582 4.279 0.512 -1.4881 -1.6760 1.6373 40186TIP3 OH277131 8.012 0.380 3.276 0.1224 0.6177 0.0859 40186TIP3 H177132 8.036 0.340 3.360 0.0294 0.6897 0.1460 40186TIP3 H277133 7.926 0.418 3.291 0.3707 1.1636 0.1327 40187TIP3 OH277134 9.160 4.302 12.759 -0.3959 -0.0294 -0.5686 40187TIP3 H177135 9.168 4.392 12.728 1.5051 -0.7969 -2.6022 40187TIP3 H277136 9.176 4.308 12.853 -1.2158 1.8295 -0.5000 40188TIP3 OH277137 1.634 3.378 9.561 -0.2330 0.0353 0.9648 40188TIP3 H177138 1.569 3.328 9.610 -0.4029 0.8432 1.5800 40188TIP3 H277139 1.705 3.392 9.624 -0.1932 0.5715 0.8045 40189TIP3 OH277140 9.465 7.292 10.312 0.0762 -0.3009 -0.3852 40189TIP3 H177141 9.561 7.287 10.317 0.1424 1.1218 0.0251 40189TIP3 H277142 9.435 7.245 10.390 0.4220 -0.8061 -0.5457 40190TIP3 OH277143 5.345 6.640 11.742 0.9164 0.3848 -0.3796 40190TIP3 H177144 5.322 6.594 11.661 1.9359 0.0800 -0.5042 40190TIP3 H277145 5.429 6.682 11.723 1.6388 -0.4640 0.8157 40191TIP3 OH277146 7.641 2.659 9.484 0.1446 0.2727 0.9893 40191TIP3 H177147 7.727 2.680 9.447 1.2346 0.1951 3.2706 40191TIP3 H277148 7.643 2.564 9.496 -0.5261 0.1897 0.4510 40192TIP3 OH277149 7.907 9.250 0.672 -0.4898 0.1885 -0.4513 40192TIP3 H177150 7.914 9.228 0.765 -3.2200 -0.1107 -0.2189 40192TIP3 H277151 7.956 9.332 0.662 -0.4794 0.4303 1.3455 40193TIP3 OH277152 5.461 1.102 1.918 -0.1450 -0.1539 -0.1784 40193TIP3 H177153 5.404 1.026 1.933 -0.4293 0.3268 1.2966 40193TIP3 H277154 5.430 1.167 1.980 1.4928 0.4228 0.0597 40194TIP3 OH277155 5.290 11.753 10.157 -0.5322 -0.2039 0.0200 40194TIP3 H177156 5.215 11.798 10.120 -0.9426 -0.1249 0.9100 40194TIP3 H277157 5.265 11.661 10.158 -0.1975 -0.3062 -0.6369 40195TIP3 OH277158 6.577 11.012 11.998 0.1409 -0.2676 0.1196 40195TIP3 H177159 6.549 11.024 12.089 0.6387 0.9291 0.1318 40195TIP3 H277160 6.557 10.921 11.979 1.1509 -0.9000 1.8337 40196TIP3 OH277161 11.547 9.745 2.014 -0.6031 0.2125 -0.0866 40196TIP3 H177162 11.580 9.785 1.934 -1.1361 -0.1463 -0.4896 40196TIP3 H277163 11.503 9.665 1.986 -2.3647 0.9587 0.3336 40197TIP3 OH277164 1.705 5.508 0.113 -0.2670 0.6157 -0.1610 40197TIP3 H177165 1.790 5.476 0.082 -0.1448 2.3054 -1.7522 40197TIP3 H277166 1.653 5.518 0.033 -1.8031 0.1088 0.7364 40198TIP3 OH277167 2.506 10.644 3.645 0.3952 -0.3554 0.7999 40198TIP3 H177168 2.419 10.606 3.640 0.2449 0.0225 -4.1686 40198TIP3 H277169 2.494 10.737 3.627 1.7687 -0.4995 -1.2922 40199TIP3 OH277170 5.458 2.192 10.682 0.8586 0.1486 0.2346 40199TIP3 H177171 5.473 2.196 10.776 -4.0173 4.3584 1.3038 40199TIP3 H277172 5.419 2.105 10.668 -0.6430 0.3315 2.7038 40200TIP3 OH277173 5.946 4.997 2.900 -0.1386 0.0705 0.0374 40200TIP3 H177174 5.910 5.083 2.878 -0.1695 0.7263 2.4355 40200TIP3 H277175 6.026 5.016 2.948 0.5391 -1.2922 -0.5007 40201TIP3 OH277176 9.728 7.395 3.119 -0.7940 -0.1028 -0.3954 40201TIP3 H177177 9.709 7.303 3.135 0.5631 -0.3876 -0.3536 40201TIP3 H277178 9.736 7.433 3.207 0.6613 -0.3887 -0.3882 40202TIP3 OH277179 9.768 9.311 2.458 0.1123 0.5691 0.1796 40202TIP3 H177180 9.745 9.393 2.415 -0.3971 0.5756 0.4634 40202TIP3 H277181 9.811 9.337 2.540 0.6076 0.5518 -0.0677 40203TIP3 OH277182 2.136 7.363 1.041 0.4081 0.1713 0.2984 40203TIP3 H177183 2.090 7.291 1.085 -1.3446 -0.1637 -1.8766 40203TIP3 H277184 2.157 7.328 0.954 3.6063 0.8344 0.6753 40204TIP3 OH277185 5.919 2.026 8.791 0.1721 0.2080 -0.8105 40204TIP3 H177186 5.906 2.040 8.885 1.9020 0.3499 -0.5640 40204TIP3 H277187 5.992 1.965 8.786 -0.3560 -0.3620 -2.0771 40205TIP3 OH277188 8.059 10.777 11.252 -0.1334 0.3727 -0.3170 40205TIP3 H177189 8.021 10.694 11.225 -0.8031 0.0304 1.4953 40205TIP3 H277190 8.125 10.753 11.317 -1.2441 1.2612 1.2191 40206TIP3 OH277191 2.866 1.434 1.608 0.1501 -0.5079 -1.1082 40206TIP3 H177192 2.793 1.436 1.546 1.6541 -1.5320 -2.9971 40206TIP3 H277193 2.913 1.516 1.592 -0.0680 -0.2656 -0.5269 40207TIP3 OH277194 6.712 3.472 3.706 -0.1143 -0.0109 -0.3793 40207TIP3 H177195 6.789 3.512 3.747 -0.4739 -1.8570 2.3594 40207TIP3 H277196 6.642 3.537 3.717 0.3528 0.4680 -0.1817 40208TIP3 OH277197 2.473 8.321 1.537 0.3423 0.0650 -0.1726 40208TIP3 H177198 2.467 8.252 1.603 -3.0502 0.8429 0.5713 40208TIP3 H277199 2.519 8.393 1.581 -0.4351 -0.0160 0.8083 40209TIP3 OH277200 3.048 9.204 4.379 -0.3601 0.2981 -0.3311 40209TIP3 H177201 2.960 9.229 4.407 0.4222 3.3950 -0.2699 40209TIP3 H277202 3.041 9.190 4.285 -1.0346 -0.2312 -0.2109 40210TIP3 OH277203 0.291 9.757 10.937 -0.0382 -0.2251 0.5017 40210TIP3 H177204 0.301 9.675 10.986 0.0412 -1.4038 -1.4021 40210TIP3 H277205 0.260 9.730 10.851 -1.7714 1.9208 0.3747 40211TIP3 OH277206 3.642 2.018 8.790 -0.2806 -0.1774 -0.0609 40211TIP3 H177207 3.691 1.997 8.870 -2.0127 1.8462 1.6468 40211TIP3 H277208 3.571 1.954 8.788 0.2976 -0.8200 -0.5342 40212TIP3 OH277209 10.934 8.284 4.691 0.1090 -0.1652 0.7370 40212TIP3 H177210 10.886 8.341 4.751 -1.9774 -1.0676 -0.0117 40212TIP3 H277211 10.958 8.208 4.744 0.1216 -0.0189 0.9433 40213TIP3 OH277212 11.144 2.252 0.121 0.0396 -0.1882 -0.1564 40213TIP3 H177213 11.212 2.213 0.175 -0.0835 -1.2932 -0.7734 40213TIP3 H277214 11.149 2.346 0.140 1.7370 -0.2423 -0.2024 40214TIP3 OH277215 2.013 11.750 3.750 -0.4929 0.1094 0.0541 40214TIP3 H177216 1.946 11.722 3.688 0.7762 0.0734 -1.3761 40214TIP3 H277217 2.035 11.671 3.800 -2.3065 0.3814 1.3974 40215TIP3 OH277218 8.279 1.359 11.436 -0.2157 -0.1783 -0.1444 40215TIP3 H177219 8.329 1.367 11.517 0.4158 -0.7402 -0.4753 40215TIP3 H277220 8.340 1.321 11.373 -0.6803 0.3116 -0.9064 40216TIP3 OH277221 9.812 9.115 3.550 -0.1183 -0.1455 0.3686 40216TIP3 H177222 9.726 9.098 3.512 0.3359 -0.4619 -0.5327 40216TIP3 H277223 9.812 9.067 3.633 -1.4006 1.1645 1.1897 40217TIP3 OH277224 8.069 5.244 8.917 0.4484 -0.6431 -0.3684 40217TIP3 H177225 8.050 5.285 8.832 -0.9087 1.9750 1.0900 40217TIP3 H277226 8.111 5.313 8.968 0.0518 -1.7474 1.5345 40218TIP3 OH277227 8.268 3.267 1.078 0.3073 -0.0852 -0.3492 40218TIP3 H177228 8.305 3.181 1.063 -1.4403 -1.2025 1.3018 40218TIP3 H277229 8.180 3.264 1.039 0.1126 0.8281 -0.0252 40219TIP3 OH277230 2.499 7.319 4.521 0.1323 -0.1936 -0.5795 40219TIP3 H177231 2.589 7.307 4.490 0.2846 -1.7671 0.3529 40219TIP3 H277232 2.499 7.405 4.561 0.1989 1.4778 -3.8297 40220TIP3 OH277233 2.820 9.659 1.451 -0.5302 -0.1108 -0.3678 40220TIP3 H177234 2.828 9.749 1.422 -0.0536 -0.0818 -0.1610 40220TIP3 H277235 2.910 9.628 1.459 -0.6753 -0.4199 0.1336 40221TIP3 OH277236 11.028 3.637 3.883 -0.6646 0.0237 0.5433 40221TIP3 H177237 10.936 3.619 3.863 -0.7357 -0.3737 1.2186 40221TIP3 H277238 11.042 3.600 3.970 0.2554 -0.3118 0.2643 40222TIP3 OH277239 2.318 1.242 11.293 -0.3374 -0.3152 0.0285 40222TIP3 H177240 2.356 1.285 11.370 -1.0578 0.0945 0.1658 40222TIP3 H277241 2.373 1.271 11.221 2.1484 -2.9230 0.6605 40223TIP3 OH277242 4.950 9.318 10.060 0.0724 -0.0053 -0.2645 40223TIP3 H177243 4.895 9.244 10.037 -1.1462 0.6463 0.4287 40223TIP3 H277244 5.040 9.284 10.059 -0.4128 -1.3004 -0.6047 40224TIP3 OH277245 1.026 7.563 3.749 -0.4667 0.3397 0.9727 40224TIP3 H177246 1.110 7.522 3.731 0.1338 1.8152 0.2886 40224TIP3 H277247 0.971 7.538 3.674 0.1822 1.5096 0.0812 40225TIP3 OH277248 4.805 2.201 0.122 0.3836 0.1736 0.0805 40225TIP3 H177249 4.803 2.296 0.135 0.3602 0.1754 0.0623 40225TIP3 H277250 4.876 2.171 0.179 0.6135 0.2425 -0.1669 40226TIP3 OH277251 1.628 8.213 3.901 -0.0819 0.5240 -0.1834 40226TIP3 H177252 1.679 8.244 3.826 -0.7079 0.7624 -0.5232 40226TIP3 H277253 1.538 8.238 3.880 -0.2594 0.6360 0.6742 40227TIP3 OH277254 11.550 10.504 8.447 0.0558 -1.1907 0.1712 40227TIP3 H177255 11.566 10.543 8.533 -1.8902 -0.3387 0.1731 40227TIP3 H277256 11.482 10.439 8.463 -1.4123 0.0191 -0.9500 40228TIP3 OH277257 3.867 7.810 2.243 -0.1558 -0.3331 -0.3109 40228TIP3 H177258 3.784 7.829 2.200 -0.4664 0.0642 0.4378 40228TIP3 H277259 3.914 7.893 2.241 -1.5222 0.7185 2.9855 40229TIP3 OH277260 0.392 2.056 12.833 -0.3062 -0.6932 -0.3691 40229TIP3 H177261 0.377 2.034 12.925 -0.2309 0.4239 -0.0692 40229TIP3 H277262 0.441 1.982 12.798 0.6454 -0.6459 0.7886 40230TIP3 OH277263 7.908 1.673 12.827 0.2974 0.1258 0.3800 40230TIP3 H177264 7.998 1.700 12.847 0.7264 -2.2680 2.1616 40230TIP3 H277265 7.919 1.593 12.775 -0.7910 -0.0642 0.4230 40231TIP3 OH277266 3.523 5.464 9.882 0.2842 -0.1147 0.0830 40231TIP3 H177267 3.477 5.478 9.799 0.7105 -2.1656 -0.5630 40231TIP3 H277268 3.462 5.411 9.934 -0.2759 1.7271 1.4189 40232TIP3 OH277269 1.637 1.588 4.447 0.1234 0.5539 -0.1480 40232TIP3 H177270 1.631 1.499 4.414 -0.4166 -0.2028 1.8527 40232TIP3 H277271 1.549 1.624 4.437 -0.0515 0.3089 0.4472 40233TIP3 OH277272 4.849 2.328 3.875 -0.0581 -0.0266 0.4603 40233TIP3 H177273 4.812 2.409 3.841 -0.1826 -0.7618 -1.2449 40233TIP3 H277274 4.804 2.259 3.828 1.9395 -1.0152 -0.1142 40234TIP3 OH277275 4.850 2.975 9.420 -0.4294 -0.0507 -0.2825 40234TIP3 H177276 4.775 3.025 9.454 -1.3468 -0.1620 -2.0454 40234TIP3 H277277 4.834 2.886 9.450 -0.4401 0.1109 0.2195 40235TIP3 OH277278 10.601 11.400 2.430 -0.8210 0.6785 -0.8070 40235TIP3 H177279 10.530 11.335 2.428 -0.5381 0.3666 -0.7810 40235TIP3 H277280 10.658 11.374 2.357 -0.0976 0.2043 -0.0825 40236TIP3 OH277281 11.666 8.737 10.457 0.4827 -0.4098 0.2016 40236TIP3 H177282 11.616 8.658 10.440 1.3764 -0.8867 -0.2498 40236TIP3 H277283 11.732 8.740 10.388 -0.2866 1.3749 -0.5283 40237TIP3 OH277284 0.220 10.801 0.876 0.0356 -0.3436 -0.0291 40237TIP3 H177285 0.207 10.782 0.783 1.9459 0.2518 -0.4608 40237TIP3 H277286 0.291 10.743 0.903 0.7579 0.7791 0.5752 40238TIP3 OH277287 1.766 5.317 11.293 -0.3960 0.3787 -0.1406 40238TIP3 H177288 1.816 5.335 11.213 -0.3891 0.4083 -0.1294 40238TIP3 H277289 1.823 5.260 11.345 -0.4940 0.1720 -0.2577 40239TIP3 OH277290 9.107 4.341 11.627 0.4796 0.2845 0.4779 40239TIP3 H177291 9.050 4.304 11.695 1.7970 -0.0107 1.4806 40239TIP3 H277292 9.178 4.383 11.677 2.5075 -1.5545 -0.6755 40240TIP3 OH277293 3.516 7.418 9.531 -0.3022 0.1423 0.0227 40240TIP3 H177294 3.471 7.351 9.582 1.8911 0.1881 2.2261 40240TIP3 H277295 3.461 7.496 9.541 -0.4591 -0.1217 1.5163 40241TIP3 OH277296 0.158 2.336 3.040 -0.1804 -0.2273 -0.4535 40241TIP3 H177297 0.202 2.315 2.957 -2.1535 0.7519 -1.8283 40241TIP3 H277298 0.098 2.407 3.018 0.4204 1.2422 2.2314 40242TIP3 OH277299 9.483 8.737 12.124 -0.3794 0.4712 -0.1625 40242TIP3 H177300 9.565 8.753 12.171 -0.6778 -0.5907 0.7657 40242TIP3 H277301 9.415 8.778 12.178 -0.7977 -1.2977 0.7129 40243TIP3 OH277302 5.576 5.120 2.797 0.3352 -0.3975 -0.6736 40243TIP3 H177303 5.531 5.164 2.725 0.5660 -1.0254 -1.2086 40243TIP3 H277304 5.632 5.188 2.836 -0.6377 0.2429 -0.3539 40244TIP3 OH277305 11.397 1.613 3.468 0.9769 -0.4584 0.2675 40244TIP3 H177306 11.363 1.569 3.545 -0.5825 1.2693 0.6561 40244TIP3 H277307 11.324 1.613 3.406 1.0879 1.0124 0.0861 40245TIP3 OH277308 3.268 10.165 9.821 0.3661 0.2177 -0.0416 40245TIP3 H177309 3.314 10.248 9.831 0.2999 0.2427 0.0610 40245TIP3 H277310 3.213 10.178 9.743 0.6991 0.1082 -0.2920 40246TIP3 OH277311 1.377 3.685 11.311 -0.3869 0.1236 0.2261 40246TIP3 H177312 1.303 3.697 11.251 1.1647 1.2051 -1.5765 40246TIP3 H277313 1.376 3.763 11.366 -0.7237 0.0103 0.3853 40247TIP3 OH277314 3.062 3.442 9.508 0.6666 -0.6265 0.7036 40247TIP3 H177315 3.100 3.361 9.542 0.2891 -0.8656 0.5610 40247TIP3 H277316 3.131 3.508 9.520 0.2863 -0.5254 2.6709 40248TIP3 OH277317 7.559 0.048 3.632 -0.0308 0.3539 0.0817 40248TIP3 H177318 7.587 0.024 3.721 -0.5064 -1.1503 -0.1440 40248TIP3 H277319 7.605 -0.013 3.575 1.4563 2.2759 -0.8776 40249TIP3 OH277320 9.690 11.870 1.641 -0.0501 0.2970 0.2638 40249TIP3 H177321 9.693 11.960 1.607 0.6781 -0.1609 -0.9516 40249TIP3 H277322 9.782 11.847 1.655 -0.0988 -0.8641 -1.1485 40250TIP3 OH277323 0.685 9.979 1.315 -0.5341 -0.0831 0.1392 40250TIP3 H177324 0.699 9.896 1.270 -1.2894 0.5057 -1.2314 40250TIP3 H277325 0.632 10.030 1.255 -0.4524 1.2406 1.1534 40251TIP3 OH277326 7.734 2.280 1.847 -0.0572 -0.3378 0.1519 40251TIP3 H177327 7.790 2.354 1.822 -0.0431 -0.3799 0.0558 40251TIP3 H277328 7.790 2.203 1.834 0.6300 -0.2428 2.2433 40252TIP3 OH277329 8.252 3.783 12.035 -0.3475 -0.3896 -0.3714 40252TIP3 H177330 8.312 3.825 11.974 0.1967 -0.8228 -0.1423 40252TIP3 H277331 8.299 3.705 12.066 -0.9004 -0.5675 0.0482 40253TIP3 OH277332 2.018 10.703 2.590 -0.1100 0.3917 0.1023 40253TIP3 H177333 1.937 10.744 2.560 -0.0773 2.4191 2.4348 40253TIP3 H277334 2.069 10.687 2.511 -1.6944 1.5029 -1.2005 40254TIP3 OH277335 0.109 3.315 1.518 0.4886 0.2914 0.8780 40254TIP3 H177336 0.079 3.404 1.538 0.9793 0.0483 2.8532 40254TIP3 H277337 0.196 3.328 1.478 -0.7911 0.8170 -2.0201 40255TIP3 OH277338 10.001 1.788 9.357 -0.1203 0.1642 -0.3308 40255TIP3 H177339 10.063 1.802 9.285 0.9279 1.6866 0.8012 40255TIP3 H277340 10.056 1.781 9.435 -1.3258 1.1350 0.6623 40256TIP3 OH277341 5.476 9.405 3.275 0.6110 0.0644 -0.2277 40256TIP3 H177342 5.468 9.361 3.360 1.2628 0.1034 -0.1417 40256TIP3 H277343 5.568 9.431 3.270 0.6315 -0.1387 -1.0474 40257TIP3 OH277344 10.673 9.995 1.906 0.0403 -0.4504 0.0099 40257TIP3 H177345 10.666 9.901 1.924 -1.9588 -0.3321 0.1456 40257TIP3 H277346 10.734 10.028 1.971 1.0244 -1.7021 -0.2492 40258TIP3 OH277347 2.504 6.757 2.652 0.6221 0.0971 0.3358 40258TIP3 H177348 2.434 6.822 2.650 0.6298 0.2174 2.1108 40258TIP3 H277349 2.478 6.696 2.721 -0.0511 -2.6211 -2.1244 40259TIP3 OH277350 4.339 0.572 11.989 0.9476 0.2580 -0.4269 40259TIP3 H177351 4.331 0.477 11.992 0.8695 0.2619 -0.5257 40259TIP3 H277352 4.313 0.596 11.900 -0.9618 0.5530 0.1683 40260TIP3 OH277353 4.585 9.084 0.066 0.9519 0.4434 -0.2236 40260TIP3 H177354 4.613 8.998 0.096 0.4324 0.5371 0.5548 40260TIP3 H277355 4.625 9.146 0.127 0.4663 0.6818 -0.1369 40261TIP3 OH277356 1.133 1.972 4.646 0.1374 -0.1602 -0.3153 40261TIP3 H177357 1.191 1.907 4.606 -1.9057 -2.3730 0.0467 40261TIP3 H277358 1.046 1.931 4.643 -0.7974 1.3678 2.5141 40262TIP3 OH277359 4.903 3.637 0.601 0.1545 -0.0032 -0.0363 40262TIP3 H177360 4.989 3.646 0.560 0.0411 1.8771 0.0343 40262TIP3 H277361 4.922 3.614 0.692 0.6350 0.9400 0.1179 40263TIP3 OH277362 0.517 0.321 4.269 0.3386 0.0727 -0.5341 40263TIP3 H177363 0.489 0.245 4.218 0.1176 -0.6139 0.5749 40263TIP3 H277364 0.613 0.320 4.263 0.3058 0.1636 -1.1510 40264TIP3 OH277365 4.482 6.172 8.817 0.1659 -0.4109 0.9721 40264TIP3 H177366 4.405 6.148 8.868 1.6627 -1.5343 2.8650 40264TIP3 H277367 4.511 6.090 8.778 0.3210 0.0358 0.1196 40265TIP3 OH277368 3.358 2.444 12.871 0.2427 0.4623 0.2539 40265TIP3 H177369 3.289 2.386 12.836 1.0078 -0.0699 -0.4068 40265TIP3 H277370 3.413 2.463 12.796 1.1038 0.4748 0.8802 40266TIP3 OH277371 7.398 11.746 8.096 -0.0806 0.4307 -0.6179 40266TIP3 H177372 7.418 11.736 8.003 0.4209 1.5922 -0.6522 40266TIP3 H277373 7.365 11.661 8.122 -0.9602 0.2986 -2.0392 40267TIP3 OH277374 8.671 8.019 10.734 -0.0235 -0.1987 -0.1090 40267TIP3 H177375 8.722 7.986 10.808 -0.7056 -0.6650 0.1662 40267TIP3 H277376 8.601 8.070 10.775 0.8668 1.4303 -0.5143 40268TIP3 OH277377 6.973 2.579 10.634 0.8153 -0.2272 0.0220 40268TIP3 H177378 7.055 2.556 10.677 0.2106 -0.3755 1.1146 40268TIP3 H277379 6.940 2.496 10.599 1.0173 -0.2011 -0.2365 40269TIP3 OH277380 8.888 7.757 12.207 0.0377 -0.2722 0.2288 40269TIP3 H177381 8.889 7.683 12.268 0.4019 -1.3479 -1.0277 40269TIP3 H277382 8.819 7.735 12.145 -0.2381 0.7469 0.1641 40270TIP3 OH277383 4.269 9.128 1.817 0.3457 -1.0473 -0.5742 40270TIP3 H177384 4.206 9.104 1.885 0.0226 1.2028 0.0114 40270TIP3 H277385 4.322 9.197 1.857 1.1702 -0.7580 -2.0963 40271TIP3 OH277386 9.008 10.051 12.619 -0.4653 0.0148 0.2442 40271TIP3 H177387 9.028 9.958 12.606 -0.3671 0.0446 0.1911 40271TIP3 H277388 9.086 10.087 12.660 0.4895 0.6174 -1.9898 40272TIP3 OH277389 5.749 1.070 12.653 0.0290 0.1361 0.0743 40272TIP3 H177390 5.780 1.048 12.566 1.3990 1.6966 0.1131 40272TIP3 H277391 5.707 0.990 12.685 1.1465 -1.0328 -1.2819 40273TIP3 OH277392 3.342 6.745 8.921 -0.4251 -0.9591 0.0535 40273TIP3 H177393 3.394 6.691 8.981 -0.2000 -1.3373 -0.4723 40273TIP3 H277394 3.389 6.740 8.837 -0.6607 -0.3265 -0.1224 40274TIP3 OH277395 8.061 9.761 9.764 -0.0256 -0.8422 -1.3609 40274TIP3 H177396 8.057 9.739 9.671 -0.2297 -0.6468 -1.4004 40274TIP3 H277397 8.050 9.677 9.809 -3.3836 -0.6146 -1.4787 40275TIP3 OH277398 7.966 0.502 12.933 0.3304 0.7508 -0.2865 40275TIP3 H177399 7.939 0.445 13.006 -0.4201 -0.0982 -1.1995 40275TIP3 H277400 7.973 0.443 12.858 0.5230 1.7124 -1.0407 40276TIP3 OH277401 4.076 1.136 -0.008 -0.1085 -0.1401 -0.0447 40276TIP3 H177402 4.168 1.162 -0.001 -0.5852 1.3653 1.2552 40276TIP3 H277403 4.046 1.133 0.083 -1.2287 -1.0870 -0.4338 40277TIP3 OH277404 0.609 11.483 10.550 -0.1791 -0.9699 -0.5218 40277TIP3 H177405 0.617 11.552 10.615 1.2834 -0.9452 -0.6779 40277TIP3 H277406 0.597 11.403 10.600 1.5484 -1.0365 -0.1407 40278TIP3 OH277407 2.892 11.404 3.245 0.1475 -0.0166 0.3394 40278TIP3 H177408 2.859 11.325 3.204 0.8688 -0.5563 0.7767 40278TIP3 H277409 2.985 11.404 3.226 0.2244 0.5149 0.6890 40279TIP3 OH277410 7.053 8.078 4.353 0.3774 -0.4745 0.3969 40279TIP3 H177411 7.103 8.065 4.433 0.7239 2.7733 0.8705 40279TIP3 H277412 6.963 8.093 4.382 0.5619 1.0446 0.2931 40280TIP3 OH277413 2.948 9.157 2.418 0.4301 -0.2161 -0.4210 40280TIP3 H177414 2.947 9.079 2.472 0.7740 0.5628 0.7353 40280TIP3 H277415 2.856 9.175 2.400 0.3129 -0.4763 -0.0809 40281TIP3 OH277416 1.174 3.361 10.010 -0.0628 -0.5831 -0.3486 40281TIP3 H177417 1.129 3.284 10.044 0.4513 -1.2974 -1.2406 40281TIP3 H277418 1.240 3.326 9.950 0.3322 0.5424 -0.6013 40282TIP3 OH277419 3.160 7.908 11.499 -0.1892 -0.6088 -0.2857 40282TIP3 H177420 3.187 8.000 11.501 -1.6058 -0.1844 0.8289 40282TIP3 H277421 3.065 7.911 11.512 -0.3683 -2.1989 -1.0218 40283TIP3 OH277422 6.392 5.751 0.274 0.7307 0.2004 0.4492 40283TIP3 H177423 6.342 5.818 0.320 1.1053 1.7170 -1.2169 40283TIP3 H277424 6.326 5.689 0.242 0.0631 1.2476 -0.2597 40284TIP3 OH277425 1.002 3.377 3.388 -0.1151 -0.2090 0.1058 40284TIP3 H177426 0.995 3.285 3.363 -1.6921 -0.4398 1.2615 40284TIP3 H277427 1.052 3.376 3.469 -0.8740 -0.1482 0.5826 40285TIP3 OH277428 6.895 11.470 9.916 -0.6751 0.2515 -0.1421 40285TIP3 H177429 6.859 11.532 9.980 -0.3044 0.8351 -0.4928 40285TIP3 H277430 6.960 11.419 9.966 -3.0783 -1.9979 0.9669 40286TIP3 OH277431 1.113 2.105 1.232 -0.2921 -0.0106 -0.1281 40286TIP3 H177432 1.109 2.101 1.136 -0.8121 1.6028 -0.2073 40286TIP3 H277433 1.068 2.186 1.255 0.4568 0.0107 1.4444 40287TIP3 OH277434 1.219 4.559 0.878 0.4144 -0.7294 0.1702 40287TIP3 H177435 1.242 4.646 0.845 -2.8403 0.1968 -0.0106 40287TIP3 H277436 1.233 4.565 0.972 0.9430 -0.2708 0.0691 40288TIP3 OH277437 6.019 5.899 9.496 -0.2277 -0.4381 0.0346 40288TIP3 H177438 5.937 5.933 9.460 -0.2873 -0.6278 -0.0129 40288TIP3 H277439 6.042 5.826 9.438 -0.2803 -0.6904 0.3247 40289TIP3 OH277440 7.516 10.735 4.082 -0.1021 -0.5144 -0.1179 40289TIP3 H177441 7.443 10.761 4.139 -0.1246 -1.8921 0.5264 40289TIP3 H277442 7.478 10.734 3.994 0.1257 2.3836 -0.3383 40290TIP3 OH277443 7.386 9.061 12.690 0.3659 0.4274 -0.1291 40290TIP3 H177444 7.396 8.967 12.677 3.3045 0.6246 0.0277 40290TIP3 H277445 7.409 9.076 12.782 -0.0944 1.3152 -0.1411 40291TIP3 OH277446 9.382 6.161 10.038 -0.5330 0.2799 -0.0590 40291TIP3 H177447 9.430 6.121 10.111 -1.6917 0.8524 1.0536 40291TIP3 H277448 9.450 6.201 9.985 0.3676 -0.3738 0.5567 40292TIP3 OH277449 7.362 3.652 4.361 -0.2466 -0.2782 0.1083 40292TIP3 H177450 7.445 3.696 4.342 0.4109 -1.7404 -0.5440 40292TIP3 H277451 7.388 3.570 4.403 -1.0860 -2.4503 -3.2166 40293TIP3 OH277452 8.359 9.377 3.838 -0.0482 0.3673 -0.1482 40293TIP3 H177453 8.391 9.310 3.778 0.9828 1.3164 -0.7118 40293TIP3 H277454 8.386 9.347 3.925 0.2054 -0.0601 -0.3744 40294TIP3 OH277455 8.305 1.671 3.433 -0.5747 0.3237 -0.0275 40294TIP3 H177456 8.366 1.741 3.458 -0.4543 1.1210 -2.2674 40294TIP3 H277457 8.226 1.717 3.406 -0.3143 -0.2889 -2.0346 40295TIP3 OH277458 1.330 11.645 9.226 0.2939 -0.3111 0.1597 40295TIP3 H177459 1.283 11.714 9.273 0.0961 -0.7007 0.5402 40295TIP3 H277460 1.280 11.566 9.244 0.4106 -0.5221 -0.4373 40296TIP3 OH277461 9.640 2.536 12.314 0.3053 -0.1712 0.6367 40296TIP3 H177462 9.669 2.594 12.384 -0.5372 -0.7623 1.5038 40296TIP3 H277463 9.717 2.524 12.258 0.2389 2.5493 -0.1622 40297TIP3 OH277464 11.510 1.837 12.046 0.1429 -0.5687 0.0981 40297TIP3 H177465 11.522 1.776 12.119 -1.4523 0.5055 1.3240 40297TIP3 H277466 11.497 1.922 12.088 -0.0571 0.2114 -1.4793 40298TIP3 OH277467 1.196 8.167 10.245 0.3496 -0.2278 0.1057 40298TIP3 H177468 1.203 8.217 10.327 -0.6752 -0.5696 0.4128 40298TIP3 H277469 1.124 8.208 10.198 1.4999 0.5390 -1.0566 40299TIP3 OH277470 3.570 5.686 12.439 0.2894 -0.4123 0.3688 40299TIP3 H177471 3.666 5.682 12.447 0.2484 0.7745 2.0416 40299TIP3 H277472 3.542 5.739 12.514 -1.7059 -0.9029 0.0325 40300TIP3 OH277473 5.707 0.959 0.519 0.0922 -0.1132 -0.2371 40300TIP3 H177474 5.639 0.893 0.532 1.0920 -0.7681 2.1444 40300TIP3 H277475 5.770 0.942 0.588 1.4213 2.0828 -0.8263 40301TIP3 OH277476 11.548 5.216 12.990 -0.2755 -0.5811 -0.0239 40301TIP3 H177477 11.475 5.164 13.023 -1.6297 0.7497 -0.7948 40301TIP3 H277478 11.585 5.164 12.919 -1.5411 -0.5752 -0.7190 40302TIP3 OH277479 3.348 4.823 10.127 0.3014 -0.2040 -0.0854 40302TIP3 H177480 3.288 4.831 10.054 2.5335 -0.3210 -2.0403 40302TIP3 H277481 3.319 4.745 10.174 -1.6854 0.3635 -0.3046 40303TIP3 OH277482 10.760 3.061 10.491 0.2412 0.1326 -0.1984 40303TIP3 H177483 10.826 3.128 10.510 2.2985 -1.6143 -0.7701 40303TIP3 H277484 10.729 3.032 10.577 0.9862 0.2699 0.1192 40304TIP3 OH277485 8.562 5.467 10.357 0.4668 -0.5281 0.0980 40304TIP3 H177486 8.514 5.453 10.275 -2.4577 -2.4532 1.9780 40304TIP3 H277487 8.533 5.553 10.387 2.7788 0.9483 -1.4900 40305TIP3 OH277488 0.123 1.341 2.617 0.5745 -0.3892 -0.0652 40305TIP3 H177489 0.062 1.404 2.578 0.3336 0.6486 1.8943 40305TIP3 H277490 0.149 1.285 2.543 -2.7663 -0.9501 -0.9972 40306TIP3 OH277491 5.513 10.155 3.150 0.2002 0.3524 -0.1979 40306TIP3 H177492 5.443 10.215 3.175 -0.1554 0.7026 -1.8903 40306TIP3 H277493 5.473 10.068 3.152 -1.0957 0.7456 -3.4866 40307TIP3 OH277494 2.113 0.014 1.090 -0.3181 0.1031 -0.3510 40307TIP3 H177495 2.151 -0.049 1.151 -0.8305 0.2540 0.1342 40307TIP3 H277496 2.072 0.080 1.146 0.6157 1.1252 -0.8454 40308TIP3 OH277497 10.561 6.708 9.818 0.4134 -0.6171 0.2326 40308TIP3 H177498 10.509 6.632 9.844 0.6056 0.1059 3.1388 40308TIP3 H277499 10.637 6.706 9.876 -0.1972 2.4008 1.3715 40309TIP3 OH277500 1.339 4.527 4.356 0.5331 0.9744 -0.2905 40309TIP3 H177501 1.427 4.510 4.391 0.1667 0.0906 0.2454 40309TIP3 H277502 1.320 4.617 4.381 0.9294 0.8811 0.3800 40310TIP3 OH277503 10.722 0.872 10.864 -0.1316 0.1157 0.9074 40310TIP3 H177504 10.686 0.958 10.888 0.7099 -0.2401 3.8537 40310TIP3 H277505 10.756 0.885 10.775 -1.2359 2.4321 0.7383 40311TIP3 OH277506 10.488 2.586 12.137 -0.3100 -0.0038 0.0070 40311TIP3 H177507 10.452 2.551 12.055 1.3803 0.6112 -1.0544 40311TIP3 H277508 10.458 2.677 12.139 -2.2690 -0.5975 1.3033 40312TIP3 OH277509 7.864 2.345 2.511 -0.2935 -0.0304 0.0131 40312TIP3 H177510 7.886 2.311 2.424 -0.2741 1.8292 -0.7545 40312TIP3 H277511 7.914 2.290 2.571 -0.1680 -1.2402 -1.1539 40313TIP3 OH277512 6.659 11.144 3.085 0.0979 0.1381 -0.4458 40313TIP3 H177513 6.685 11.090 3.160 -1.4098 0.5269 0.4095 40313TIP3 H277514 6.678 11.233 3.112 0.9774 0.1918 -1.1739 40314TIP3 OH277515 2.727 11.578 8.726 -0.0723 0.2778 0.0322 40314TIP3 H177516 2.819 11.603 8.732 -0.6095 2.3043 0.5440 40314TIP3 H277517 2.719 11.532 8.643 1.3399 0.3041 -0.1317 40315TIP3 OH277518 5.974 10.488 9.674 0.5813 -0.0511 0.2769 40315TIP3 H177519 5.991 10.405 9.629 1.8564 -0.0137 0.6638 40315TIP3 H277520 5.992 10.555 9.609 -1.3119 -0.0479 -0.3216 40316TIP3 OH277521 10.924 8.498 1.310 -0.1962 0.0641 0.4734 40316TIP3 H177522 10.865 8.445 1.364 -0.1221 -2.2377 -1.5384 40316TIP3 H277523 10.988 8.436 1.276 1.2861 1.8917 -0.2436 40317TIP3 OH277524 5.072 1.012 12.919 -0.8218 -0.0157 0.1614 40317TIP3 H177525 5.081 1.107 12.927 -1.2334 0.1650 -1.3077 40317TIP3 H277526 5.039 0.984 13.005 0.3981 1.0039 0.9888 40318TIP3 OH277527 6.402 11.159 8.329 0.3678 0.5542 0.7103 40318TIP3 H177528 6.455 11.116 8.395 1.2087 2.3921 1.2981 40318TIP3 H277529 6.319 11.177 8.372 0.1287 -0.1745 0.5611 40319TIP3 OH277530 9.955 4.627 0.678 -0.0907 -0.2107 0.0796 40319TIP3 H177531 10.001 4.567 0.737 0.8965 -0.6544 -1.1012 40319TIP3 H277532 10.012 4.704 0.673 -0.4267 0.0406 0.1156 40320TIP3 OH277533 4.385 7.448 3.527 -0.1152 0.3790 0.0864 40320TIP3 H177534 4.298 7.470 3.494 0.6210 1.4287 -1.2815 40320TIP3 H277535 4.383 7.353 3.538 -1.5096 0.4135 0.3648 40321TIP3 OH277536 5.767 6.868 3.277 0.1190 0.4293 0.4861 40321TIP3 H177537 5.766 6.881 3.182 -0.2380 1.9516 0.6716 40321TIP3 H277538 5.687 6.819 3.295 1.2464 -1.7984 -0.1974 40322TIP3 OH277539 1.448 0.495 1.082 -0.9136 -0.0575 -0.5337 40322TIP3 H177540 1.417 0.564 1.140 -0.3635 -1.8336 2.0919 40322TIP3 H277541 1.465 0.538 0.999 0.1701 3.1149 1.1820 40323TIP3 OH277542 9.726 11.782 11.103 0.5516 -0.0961 -0.1592 40323TIP3 H177543 9.636 11.748 11.106 0.1435 0.5174 -2.7721 40323TIP3 H277544 9.720 11.870 11.139 -0.0614 0.2024 -0.9679 40324TIP3 OH277545 5.021 3.815 8.295 -0.1009 -0.0447 -0.4949 40324TIP3 H177546 5.031 3.830 8.201 0.5123 0.8904 -0.2950 40324TIP3 H277547 4.933 3.847 8.315 0.3232 1.1998 -0.5017 40325TIP3 OH277548 2.049 3.072 9.824 -0.2524 -0.9611 0.0004 40325TIP3 H177549 1.963 3.040 9.799 -1.1921 -0.2364 2.1025 40325TIP3 H277550 2.065 3.148 9.768 -1.3231 -0.6701 0.0788 40326TIP3 OH277551 2.994 5.524 12.563 -0.8576 0.2280 -0.0773 40326TIP3 H177552 2.949 5.587 12.505 1.3195 0.5563 -1.5257 40326TIP3 H277553 3.032 5.579 12.632 -0.0078 0.3634 -0.6454 40327TIP3 OH277554 6.408 5.376 11.548 0.4810 -0.1489 0.3120 40327TIP3 H177555 6.411 5.381 11.643 -1.2735 2.8576 0.3395 40327TIP3 H277556 6.326 5.331 11.529 0.7661 -0.6297 0.2119 40328TIP3 OH277557 5.282 8.616 10.037 0.0334 0.2472 0.1992 40328TIP3 H177558 5.341 8.576 9.973 1.2383 -0.4192 1.6529 40328TIP3 H277559 5.298 8.567 10.118 -2.7067 -0.1236 0.6351 40329TIP3 OH277560 2.487 11.352 1.604 -0.3842 -0.0221 0.1106 40329TIP3 H177561 2.460 11.393 1.687 -0.6157 0.9358 -0.4206 40329TIP3 H277562 2.430 11.392 1.538 0.7450 0.2729 -0.7103 40330TIP3 OH277563 8.899 10.178 3.569 -0.6957 -1.1012 -0.0007 40330TIP3 H177564 8.814 10.183 3.614 -0.1758 -1.6346 1.0887 40330TIP3 H277565 8.958 10.231 3.623 -0.7873 1.1462 -1.9549 40331TIP3 OH277566 10.681 10.776 3.345 -0.8143 -0.6345 -0.0642 40331TIP3 H177567 10.737 10.844 3.383 -3.6703 1.0160 1.5495 40331TIP3 H277568 10.705 10.696 3.390 0.0651 0.0805 0.7810 40332TIP3 OH277569 2.196 7.295 8.645 -0.1761 -0.1905 -0.4944 40332TIP3 H177570 2.277 7.266 8.603 0.2369 -0.0293 0.1761 40332TIP3 H277571 2.190 7.243 8.725 0.1750 1.0185 0.3400 40333TIP3 OH277572 9.262 2.043 12.363 0.0798 -0.2430 -0.5124 40333TIP3 H177573 9.206 2.019 12.436 0.4646 0.5542 0.0612 40333TIP3 H277574 9.202 2.077 12.296 -0.1099 1.1221 0.3093 40334TIP3 OH277575 10.101 2.697 2.872 -0.2714 0.2838 0.4156 40334TIP3 H177576 10.125 2.757 2.802 -0.0670 0.4963 0.6664 40334TIP3 H277577 10.016 2.663 2.845 0.6895 -1.1633 -0.9126 40335TIP3 OH277578 10.520 5.906 8.695 -0.1240 0.1866 0.1404 40335TIP3 H177579 10.580 5.924 8.623 1.4743 0.1135 1.3844 40335TIP3 H277580 10.484 5.820 8.676 -0.7340 0.7020 -1.1860 40336TIP3 OH277581 7.445 7.008 3.647 0.0030 -0.5377 -0.4028 40336TIP3 H177582 7.360 7.046 3.667 0.6041 1.4026 -1.2519 40336TIP3 H277583 7.430 6.956 3.568 -0.6171 -1.2558 0.1656 40337TIP3 OH277584 5.014 7.156 8.362 0.4074 -0.2908 0.4529 40337TIP3 H177585 5.108 7.166 8.377 0.1290 0.4997 1.7772 40337TIP3 H277586 4.992 7.075 8.409 -0.0330 0.9410 2.4670 40338TIP3 OH277587 7.459 0.373 1.868 -0.5322 0.3308 -0.0569 40338TIP3 H177588 7.440 0.401 1.778 -1.0565 -0.5074 -0.2084 40338TIP3 H277589 7.528 0.308 1.859 -1.0271 -0.2216 0.0911 40339TIP3 OH277590 4.332 11.725 2.076 -0.4495 -0.1596 0.3806 40339TIP3 H177591 4.397 11.709 2.145 -0.7049 -0.6371 0.5211 40339TIP3 H277592 4.383 11.733 1.996 0.0433 2.3956 0.8602 40340TIP3 OH277593 0.368 3.850 0.249 0.3871 -0.3477 -0.5033 40340TIP3 H177594 0.366 3.755 0.239 0.9238 -0.4433 0.1912 40340TIP3 H277595 0.429 3.880 0.182 -1.2465 -0.2725 -2.0547 40341TIP3 OH277596 6.582 8.561 10.895 0.7769 -0.4935 -0.7666 40341TIP3 H177597 6.624 8.492 10.946 -1.3896 -0.0491 1.8432 40341TIP3 H277598 6.593 8.641 10.948 -2.6181 -0.2450 -0.1574 40342TIP3 OH277599 9.294 11.093 10.967 -0.2925 0.2901 -0.0069 40342TIP3 H177600 9.206 11.130 10.967 -0.0007 1.0345 -1.1915 40342TIP3 H277601 9.280 10.999 10.955 -0.9327 0.3720 0.0521 40343TIP3 OH277602 1.704 11.571 9.704 -0.6599 0.1173 0.0005 40343TIP3 H177603 1.677 11.491 9.749 0.2939 0.1626 0.6814 40343TIP3 H277604 1.662 11.642 9.751 0.0479 0.1385 0.6195 40344TIP3 OH277605 10.070 3.965 11.019 0.6880 0.5087 -0.4467 40344TIP3 H177606 9.992 4.014 11.043 0.5745 -0.3714 1.1716 40344TIP3 H277607 10.142 4.012 11.061 0.7421 0.0685 -0.0401 40345TIP3 OH277608 2.703 0.108 9.260 -0.6720 0.6833 -0.2502 40345TIP3 H177609 2.675 0.059 9.337 0.3210 2.3072 1.2153 40345TIP3 H277610 2.788 0.071 9.237 -0.1808 1.3170 0.5092 40346TIP3 OH277611 4.198 2.876 12.568 -0.2984 0.2199 0.9244 40346TIP3 H177612 4.219 2.789 12.536 -0.6715 -0.0165 1.3128 40346TIP3 H277613 4.272 2.931 12.542 0.2315 -0.3428 1.2490 40347TIP3 OH277614 1.836 4.752 9.101 0.2004 -0.2347 -0.2632 40347TIP3 H177615 1.904 4.816 9.079 -0.7866 0.5645 -1.0612 40347TIP3 H277616 1.875 4.667 9.079 0.5170 0.2930 -1.8309 40348TIP3 OH277617 6.412 4.479 0.982 -0.2147 0.0553 0.0136 40348TIP3 H177618 6.472 4.522 0.921 2.6505 0.7982 3.0686 40348TIP3 H277619 6.448 4.391 0.993 -0.9713 -0.2179 0.3225 40349TIP3 OH277620 10.900 0.849 11.682 0.5107 0.2188 0.2202 40349TIP3 H177621 10.824 0.883 11.728 1.5490 -1.6236 3.6483 40349TIP3 H277622 10.865 0.813 11.601 -2.5477 -1.5517 2.1536 40350TIP3 OH277623 3.537 5.079 10.590 -0.2439 0.0238 -0.0298 40350TIP3 H177624 3.484 5.159 10.587 -1.1964 -0.5981 -0.1794 40350TIP3 H277625 3.627 5.110 10.577 -0.4059 1.2327 1.4609 40351TIP3 OH277626 4.898 7.958 0.166 0.4640 0.3755 0.0103 40351TIP3 H177627 4.854 7.919 0.091 0.9314 -0.8894 0.3703 40351TIP3 H277628 4.970 8.009 0.128 -0.3286 1.1424 -0.4798 40352TIP3 OH277629 10.323 7.785 10.859 0.3379 0.7355 0.7197 40352TIP3 H177630 10.230 7.789 10.879 0.1581 0.3761 0.0003 40352TIP3 H277631 10.352 7.876 10.860 -0.4280 1.0423 -0.8513 40353TIP3 OH277632 10.953 11.096 4.316 -0.1046 0.3687 -0.3370 40353TIP3 H177633 10.909 11.094 4.401 1.9778 0.0910 0.8103 40353TIP3 H277634 10.922 11.019 4.270 0.9234 -1.1540 1.4064 40354TIP3 OH277635 10.731 4.517 2.927 0.6066 0.6521 -0.2852 40354TIP3 H177636 10.685 4.548 3.006 0.6872 -0.6339 0.2957 40354TIP3 H277637 10.661 4.482 2.872 0.5644 1.4430 -0.7473 40355TIP3 OH277638 1.533 0.847 4.699 -0.1814 0.0245 -0.0139 40355TIP3 H177639 1.488 0.776 4.654 -1.8521 0.8502 0.3134 40355TIP3 H277640 1.505 0.927 4.654 0.3810 0.6243 0.6676 40356TIP3 OH277641 11.760 11.293 10.942 0.1187 -0.3696 0.0191 40356TIP3 H177642 11.845 11.323 10.909 -0.7538 0.5060 -1.5351 40356TIP3 H277643 11.715 11.372 10.970 -1.1821 -0.4723 -1.6385 40357TIP3 OH277644 11.504 11.121 12.348 0.1919 -0.5771 -0.2830 40357TIP3 H177645 11.448 11.079 12.283 1.3197 -0.1473 -1.5737 40357TIP3 H277646 11.590 11.125 12.306 0.5502 1.3055 0.5428 40358TIP3 OH277647 2.606 10.817 2.608 -0.1160 -0.1740 -0.9564 40358TIP3 H177648 2.644 10.746 2.557 1.0126 2.5455 -4.2933 40358TIP3 H277649 2.650 10.811 2.693 1.2350 -2.3775 -1.7275 40359TIP3 OH277650 6.801 9.503 2.325 -0.3418 0.2059 0.1294 40359TIP3 H177651 6.748 9.440 2.277 0.3200 0.0833 -0.4574 40359TIP3 H277652 6.820 9.459 2.409 0.8299 -0.7709 -0.6050 40360TIP3 OH277653 0.327 11.218 2.186 0.1431 0.4106 -0.3790 40360TIP3 H177654 0.329 11.199 2.092 0.8663 -0.7809 -0.1448 40360TIP3 H277655 0.234 11.227 2.207 -0.0800 -0.2447 -1.0398 40361TIP3 OH277656 1.767 10.242 2.776 -0.3936 -0.4426 -0.2661 40361TIP3 H177657 1.795 10.268 2.688 3.0623 -1.5906 0.3468 40361TIP3 H277658 1.733 10.153 2.765 0.1703 -0.6413 -0.4416 40362TIP3 OH277659 0.965 0.687 3.718 -0.1692 0.1011 0.3495 40362TIP3 H177660 1.051 0.668 3.678 0.5532 1.4883 1.1626 40362TIP3 H277661 0.960 0.627 3.792 0.1258 0.0617 0.3421 40363TIP3 OH277662 0.092 3.236 3.280 0.3557 0.0705 0.1156 40363TIP3 H177663 0.076 3.162 3.337 -0.5223 -0.1516 -0.4006 40363TIP3 H277664 0.017 3.294 3.293 1.0105 0.8556 0.4851 40364TIP3 OH277665 10.499 1.727 4.288 0.5145 -0.2987 -0.4767 40364TIP3 H177666 10.518 1.635 4.305 -1.0146 -0.6964 -0.7897 40364TIP3 H277667 10.494 1.767 4.376 -0.0758 -0.7895 -0.2831 40365TIP3 OH277668 10.006 7.268 10.229 0.2713 -0.0571 -0.2617 40365TIP3 H177669 10.063 7.208 10.181 1.6245 -0.5031 1.7712 40365TIP3 H277670 10.058 7.296 10.304 -2.0281 -0.1485 1.4894 40366TIP3 OH277671 11.355 8.578 0.463 0.3405 0.4271 0.3689 40366TIP3 H177672 11.428 8.620 0.419 -0.4820 2.0292 0.4630 40366TIP3 H277673 11.391 8.547 0.546 1.1028 0.4577 0.0514 40367TIP3 OH277674 8.079 5.945 9.697 0.3053 -0.4381 -0.5613 40367TIP3 H177675 8.111 6.005 9.764 -1.8786 -0.9518 1.0904 40367TIP3 H277676 8.091 5.992 9.614 1.6914 0.8665 0.3293 40368TIP3 OH277677 2.030 2.391 10.546 0.0959 -0.0843 0.2374 40368TIP3 H177678 2.041 2.425 10.458 -0.9778 -1.0735 -0.3097 40368TIP3 H277679 1.935 2.391 10.560 0.2976 3.6051 2.8659 40369TIP3 OH277680 4.932 0.748 4.018 0.0987 0.3154 0.0015 40369TIP3 H177681 5.024 0.736 4.037 -0.6347 -1.9361 2.7498 40369TIP3 H277682 4.899 0.802 4.089 -1.0178 -0.4666 0.1139 40370TIP3 OH277683 5.448 1.383 11.856 0.3272 -0.4898 0.2313 40370TIP3 H177684 5.511 1.452 11.836 0.0470 -0.5269 -0.8144 40370TIP3 H277685 5.394 1.419 11.927 0.0850 0.4273 -0.4009 40371TIP3 OH277686 0.126 6.543 11.761 -0.5043 -0.4161 -0.6643 40371TIP3 H177687 0.106 6.601 11.687 1.2968 0.1694 -0.7363 40371TIP3 H277688 0.043 6.535 11.808 -1.1277 1.0997 -1.4389 40372TIP3 OH277689 7.570 11.668 12.846 -0.4024 0.0435 0.5472 40372TIP3 H177690 7.644 11.706 12.799 0.0328 -1.2307 0.1512 40372TIP3 H277691 7.496 11.681 12.787 0.2171 -1.9332 -0.7850 40373TIP3 OH277692 7.535 1.393 1.634 0.1872 0.3077 0.1888 40373TIP3 H177693 7.446 1.371 1.664 -1.7743 1.1861 -4.1317 40373TIP3 H277694 7.564 1.316 1.585 1.6357 0.2469 1.0919 40374TIP3 OH277695 10.098 0.576 11.316 -0.1622 0.5277 0.1253 40374TIP3 H177696 10.018 0.575 11.370 -1.4897 0.3039 -1.7560 40374TIP3 H277697 10.072 0.622 11.236 0.9638 -1.4406 -1.4597 40375TIP3 OH277698 8.704 10.961 11.336 0.3128 -0.2991 -0.1308 40375TIP3 H177699 8.728 11.003 11.419 -0.0073 -0.8172 0.2316 40375TIP3 H277700 8.647 11.024 11.293 -0.0775 -0.3086 0.3603 40376TIP3 OH277701 10.303 11.881 10.612 0.2386 0.2457 -0.7407 40376TIP3 H177702 10.237 11.869 10.680 0.0031 0.0557 -0.9971 40376TIP3 H277703 10.352 11.798 10.611 -0.1922 -0.0108 -1.2524 40377TIP3 OH277704 2.687 3.071 12.278 0.1721 0.2344 -0.1789 40377TIP3 H177705 2.648 3.136 12.336 1.8840 0.5207 0.7253 40377TIP3 H277706 2.700 2.994 12.334 1.6996 0.4619 -0.1605 40378TIP3 OH277707 1.706 6.835 0.685 -0.0975 0.2311 0.0037 40378TIP3 H177708 1.664 6.767 0.736 -0.7005 -0.2209 -1.0625 40378TIP3 H277709 1.761 6.788 0.622 -1.5932 0.6113 -1.6817 40379TIP3 OH277710 6.181 4.470 12.655 0.2490 0.3845 0.0142 40379TIP3 H177711 6.164 4.377 12.667 -2.6403 0.9251 0.7262 40379TIP3 H277712 6.107 4.503 12.605 0.6944 2.4879 0.6048 40380TIP3 OH277713 8.661 8.802 12.706 0.1787 -0.2406 0.1191 40380TIP3 H177714 8.610 8.782 12.627 1.0981 -1.3528 -0.2395 40380TIP3 H277715 8.660 8.720 12.756 -1.5079 0.8359 1.9575 40381TIP3 OH277716 3.072 3.803 12.235 -0.3789 -0.2168 -0.3096 40381TIP3 H177717 3.139 3.867 12.256 -0.7997 0.6591 -1.5123 40381TIP3 H277718 3.121 3.725 12.209 0.2014 0.5245 -1.5191 40382TIP3 OH277719 0.487 1.237 3.244 -0.4523 -0.4743 0.5006 40382TIP3 H177720 0.472 1.154 3.289 0.1966 -0.2943 1.0772 40382TIP3 H277721 0.561 1.219 3.186 -1.6617 -0.8654 -0.9520 40383TIP3 OH277722 1.759 3.128 9.255 -0.3915 -0.1544 0.6971 40383TIP3 H177723 1.792 3.064 9.318 -0.5671 -1.4944 -0.5143 40383TIP3 H277724 1.776 3.088 9.169 -1.7310 0.8217 -0.0614 40384TIP3 OH277725 4.506 9.452 3.081 0.6733 0.2642 0.2349 40384TIP3 H177726 4.437 9.487 3.136 0.1944 -1.2183 0.6189 40384TIP3 H277727 4.483 9.360 3.069 1.9789 0.0150 -0.5715 40385TIP3 OH277728 10.831 0.614 11.209 0.5182 0.6634 0.2937 40385TIP3 H177729 10.922 0.594 11.233 0.7420 1.1596 -0.1191 40385TIP3 H277730 10.838 0.685 11.145 -0.2393 1.5842 1.2165 40386TIP3 OH277731 2.982 4.401 0.320 0.5281 -0.0895 -0.3248 40386TIP3 H177732 2.901 4.354 0.338 -0.0683 -0.1246 -2.8281 40386TIP3 H277733 2.964 4.491 0.347 1.2072 -0.8153 3.1524 40387TIP3 OH277734 8.744 5.858 0.090 0.1211 -0.1045 0.2191 40387TIP3 H177735 8.818 5.828 0.037 -0.7785 -0.3740 -0.9157 40387TIP3 H277736 8.754 5.811 0.173 1.8666 0.7556 0.5327 40388TIP3 OH277737 1.427 10.543 10.092 0.3382 -0.1148 -0.4405 40388TIP3 H177738 1.515 10.575 10.072 0.1199 -0.1805 -1.5489 40388TIP3 H277739 1.386 10.614 10.141 1.0629 -0.1543 0.2408 40389TIP3 OH277740 6.352 6.520 8.942 0.3355 -0.7715 0.1179 40389TIP3 H177741 6.417 6.579 8.979 -0.1762 -1.2398 1.8679 40389TIP3 H277742 6.394 6.484 8.863 1.1925 0.7945 -0.1785 40390TIP3 OH277743 0.716 0.056 10.805 -0.1646 0.3672 -0.2498 40390TIP3 H177744 0.772 -0.005 10.853 0.6154 1.6954 0.5690 40390TIP3 H277745 0.627 0.026 10.823 0.1946 -0.3110 0.4233 40391TIP3 OH277746 6.227 1.665 0.613 0.2406 0.2506 -0.0066 40391TIP3 H177747 6.234 1.697 0.523 -1.5915 -0.0996 -0.3025 40391TIP3 H277748 6.311 1.688 0.653 0.5345 1.7197 -1.3805 40392TIP3 OH277749 5.451 9.719 3.805 0.7490 -0.1366 0.6239 40392TIP3 H177750 5.502 9.780 3.859 1.3552 -0.1402 0.0777 40392TIP3 H277751 5.397 9.775 3.750 3.6897 0.1790 -2.2783 40393TIP3 OH277752 2.667 5.775 12.204 -0.3442 0.0682 0.2182 40393TIP3 H177753 2.611 5.806 12.275 0.8232 -2.5617 2.5001 40393TIP3 H277754 2.606 5.738 12.140 -1.3774 0.9372 0.6752 40394TIP3 OH277755 0.373 0.276 3.200 0.3264 -0.4926 0.4561 40394TIP3 H177756 0.445 0.328 3.236 0.4858 -1.0538 0.9637 40394TIP3 H277757 0.400 0.185 3.215 -0.1466 -0.7130 -0.0306 40395TIP3 OH277758 7.902 4.857 10.490 0.3761 0.2708 0.1780 40395TIP3 H177759 7.860 4.812 10.417 -1.5666 -0.1125 1.4694 40395TIP3 H277760 7.893 4.950 10.470 -1.9443 0.2326 0.8178 40396TIP3 OH277761 2.768 5.318 12.330 -0.4886 0.2025 -0.4406 40396TIP3 H177762 2.757 5.343 12.421 -0.1845 -0.8117 -0.1077 40396TIP3 H277763 2.696 5.258 12.313 -0.0398 -0.3023 -0.5952 40397TIP3 OH277764 2.951 3.299 9.773 0.0965 -0.5523 -0.5510 40397TIP3 H177765 2.948 3.381 9.724 1.6405 0.0638 0.3205 40397TIP3 H277766 3.024 3.250 9.734 -1.7311 -2.2222 -2.0658 40398TIP3 OH277767 8.371 5.508 11.454 -0.3168 -0.4222 0.3780 40398TIP3 H177768 8.308 5.487 11.384 -0.0845 0.3225 -0.0758 40398TIP3 H277769 8.364 5.436 11.516 -2.2443 0.0324 0.7684 40399TIP3 OH277770 5.839 2.901 3.627 -0.3816 0.3001 0.6803 40399TIP3 H177771 5.845 2.831 3.562 -1.4954 0.3066 0.5466 40399TIP3 H277772 5.870 2.979 3.580 -0.9774 0.2632 0.2057 40400TIP3 OH277773 4.650 3.990 4.496 0.2684 0.0859 -0.6575 40400TIP3 H177774 4.587 4.001 4.425 -0.9320 -1.1635 0.1497 40400TIP3 H277775 4.608 3.929 4.556 0.3386 2.5176 2.1442 40401TIP3 OH277776 10.930 5.497 2.929 0.3556 -0.1135 0.4099 40401TIP3 H177777 10.992 5.490 2.857 -1.2763 0.2786 -1.0962 40401TIP3 H277778 10.935 5.412 2.974 1.1683 -0.4794 -0.3483 40402TIP3 OH277779 0.641 8.715 3.673 -0.7158 0.0919 0.3445 40402TIP3 H177780 0.670 8.715 3.764 0.2259 1.6665 0.0817 40402TIP3 H277781 0.574 8.783 3.668 -0.4269 0.3453 -0.2210 40403TIP3 OH277782 11.752 2.655 10.539 -0.4050 -0.8188 0.3684 40403TIP3 H177783 11.694 2.697 10.603 -0.6794 0.4992 -0.6995 40403TIP3 H277784 11.835 2.702 10.547 -0.2115 -1.1462 0.2815 40404TIP3 OH277785 5.845 3.928 3.522 -0.0448 0.0771 -0.0197 40404TIP3 H177786 5.882 3.871 3.589 1.3057 -0.3231 -1.0605 40404TIP3 H277787 5.761 3.956 3.557 0.3134 -0.7034 1.5102 40405TIP3 OH277788 7.391 4.027 4.246 -0.0192 0.5399 0.9128 40405TIP3 H177789 7.415 3.979 4.325 -0.4178 -0.7909 0.2656 40405TIP3 H277790 7.465 4.085 4.229 1.7540 -1.7805 0.2532 40406TIP3 OH277791 2.311 4.485 2.499 -0.1722 -0.3484 -0.2994 40406TIP3 H177792 2.291 4.578 2.489 1.4928 -0.0284 -0.9543 40406TIP3 H277793 2.318 4.471 2.593 0.0312 0.3018 -0.2147 40407TIP3 OH277794 2.605 2.238 4.669 0.5071 -0.0678 0.1451 40407TIP3 H177795 2.649 2.176 4.611 0.0543 0.2134 -0.5023 40407TIP3 H277796 2.673 2.264 4.731 1.0845 -0.1250 -0.4556 40408TIP3 OH277797 5.659 7.536 1.097 -0.2037 0.1749 0.2191 40408TIP3 H177798 5.582 7.482 1.080 0.9284 -1.4531 0.0823 40408TIP3 H277799 5.641 7.578 1.181 -1.3715 0.0998 0.0238 40409TIP3 OH277800 3.855 2.488 0.957 0.0775 -0.0095 0.0717 40409TIP3 H177801 3.816 2.519 0.876 -0.6219 -1.0018 0.0177 40409TIP3 H277802 3.799 2.523 1.026 1.3510 1.8519 0.2332 40410TIP3 OH277803 1.406 4.820 11.398 -0.2967 0.4269 0.1130 40410TIP3 H177804 1.338 4.860 11.453 -1.4799 1.4939 -2.0287 40410TIP3 H277805 1.486 4.826 11.451 -1.5733 0.3593 2.1584 40411TIP3 OH277806 11.329 0.114 11.018 0.7011 -0.0957 0.1065 40411TIP3 H177807 11.382 0.048 10.974 1.8950 0.0039 1.3118 40411TIP3 H277808 11.320 0.082 11.108 -0.2559 0.5019 0.2442 40412TIP3 OH277809 4.050 10.323 11.050 0.1294 0.0441 -0.4446 40412TIP3 H177810 4.104 10.389 11.006 -1.2992 0.0595 -2.2955 40412TIP3 H277811 4.038 10.254 10.985 -1.1834 -0.4448 0.2736 40413TIP3 OH277812 7.455 0.288 3.230 -0.3106 -0.6899 0.0029 40413TIP3 H177813 7.412 0.370 3.205 -1.3772 -1.4562 -0.7987 40413TIP3 H277814 7.384 0.224 3.233 0.5423 -1.6524 0.3183 40414TIP3 OH277815 3.553 8.580 9.997 -0.8584 0.0398 -0.0954 40414TIP3 H177816 3.526 8.602 10.086 -1.9858 -2.1723 0.1615 40414TIP3 H277817 3.615 8.649 9.974 -1.6149 1.4809 1.8464 40415TIP3 OH277818 1.068 0.997 9.224 -0.1607 -0.2547 0.0652 40415TIP3 H177819 1.070 1.088 9.253 1.0139 0.4574 -1.9929 40415TIP3 H277820 0.985 0.962 9.257 -1.4198 2.0460 -0.4652 40416TIP3 OH277821 2.825 5.181 10.824 -0.3772 0.5556 0.5410 40416TIP3 H177822 2.828 5.194 10.919 -1.6972 1.5774 0.4720 40416TIP3 H277823 2.814 5.269 10.788 -2.6153 -0.0234 -0.3746 40417TIP3 OH277824 1.243 5.734 10.645 -0.3882 0.5303 0.6837 40417TIP3 H177825 1.268 5.740 10.738 -0.7087 -0.6065 0.8570 40417TIP3 H277826 1.255 5.823 10.612 1.3020 0.6255 1.4159 40418TIP3 OH277827 7.164 4.735 1.576 0.2082 0.0221 0.0870 40418TIP3 H177828 7.249 4.697 1.598 0.0869 1.1044 2.9048 40418TIP3 H277829 7.110 4.719 1.654 -1.1898 2.0160 -0.4041 40419TIP3 OH277830 1.557 7.562 2.702 -0.5848 -0.0553 -1.0218 40419TIP3 H177831 1.599 7.604 2.627 1.6201 -1.1761 -0.5059 40419TIP3 H277832 1.604 7.597 2.778 -0.4660 -1.4581 -0.4233 40420TIP3 OH277833 0.903 0.501 2.383 0.0494 -0.6000 0.2873 40420TIP3 H177834 0.905 0.575 2.444 1.2503 -0.2744 -0.1174 40420TIP3 H277835 0.833 0.523 2.322 0.1373 0.0200 0.3986 40421TIP3 OH277836 8.377 5.837 9.854 0.1540 -0.3155 -0.7744 40421TIP3 H177837 8.352 5.771 9.919 0.2367 0.0632 -0.3501 40421TIP3 H277838 8.336 5.807 9.773 0.0121 -0.7738 -0.5384 40422TIP3 OH277839 0.136 9.886 2.295 -0.1858 0.3638 0.2797 40422TIP3 H177840 0.203 9.853 2.355 -0.3839 -0.5572 0.0217 40422TIP3 H277841 0.105 9.808 2.249 -2.1567 0.6073 1.1145 40423TIP3 OH277842 3.542 5.534 11.703 -0.3928 -0.2047 -0.4741 40423TIP3 H177843 3.603 5.585 11.649 -0.1817 -0.3346 -0.3546 40423TIP3 H277844 3.458 5.578 11.690 -0.4314 -0.5049 -1.2616 40424TIP3 OH277845 7.721 2.696 10.113 0.5526 0.3553 -0.0110 40424TIP3 H177846 7.744 2.699 10.020 1.3885 0.6928 0.1949 40424TIP3 H277847 7.664 2.620 10.121 -1.4791 1.6680 -1.2053 40425TIP3 OH277848 0.643 3.841 10.210 0.3111 -0.1815 -0.4726 40425TIP3 H177849 0.669 3.921 10.165 1.7526 -0.3026 0.0918 40425TIP3 H277850 0.548 3.834 10.193 -0.0216 2.0556 0.1526 40426TIP3 OH277851 1.296 0.591 10.416 0.2931 0.2029 -0.0062 40426TIP3 H177852 1.376 0.546 10.443 0.7969 1.1876 0.1784 40426TIP3 H277853 1.299 0.675 10.461 0.1768 1.0921 -1.5852 40427TIP3 OH277854 6.821 8.229 11.528 0.1337 -0.5104 0.2140 40427TIP3 H177855 6.820 8.179 11.446 0.7176 0.6535 -0.5271 40427TIP3 H277856 6.738 8.205 11.571 -0.8527 -0.1074 -1.3668 40428TIP3 OH277857 9.278 6.390 1.804 -0.6740 0.2974 -0.3024 40428TIP3 H177858 9.347 6.346 1.755 -0.7495 0.3981 -0.5026 40428TIP3 H277859 9.199 6.342 1.783 -1.0482 1.4674 -1.8099 40429TIP3 OH277860 3.383 11.185 3.523 0.0317 -0.1671 -0.0207 40429TIP3 H177861 3.459 11.233 3.557 -0.1080 1.4153 -1.7867 40429TIP3 H277862 3.404 11.093 3.539 1.7153 0.3035 0.7306 40430TIP3 OH277863 5.129 7.793 12.604 -0.5638 -0.2529 -0.0057 40430TIP3 H177864 5.057 7.738 12.637 -0.4229 -0.0166 0.6939 40430TIP3 H277865 5.185 7.732 12.556 -0.4593 -0.7033 0.6867 40431TIP3 OH277866 0.388 10.980 11.427 0.0931 0.2328 0.2744 40431TIP3 H177867 0.401 10.956 11.335 -1.4160 0.3430 -0.0024 40431TIP3 H277868 0.355 11.070 11.423 0.6471 0.4721 0.9681 40432TIP3 OH277869 2.954 6.967 11.100 -0.2182 0.3303 -0.0585 40432TIP3 H177870 3.045 6.991 11.085 -0.2640 0.8996 0.5240 40432TIP3 H277871 2.951 6.873 11.083 1.2460 -0.4264 3.1725 40433TIP3 OH277872 7.670 10.154 9.271 -0.6275 0.2036 -0.3638 40433TIP3 H177873 7.702 10.172 9.183 0.4298 -0.1878 -0.0839 40433TIP3 H277874 7.694 10.232 9.322 3.3801 -1.4601 0.7003 40434TIP3 OH277875 2.812 2.695 8.427 0.0001 -0.0216 -0.0455 40434TIP3 H177876 2.861 2.777 8.427 0.0142 -0.0290 -0.3808 40434TIP3 H277877 2.829 2.657 8.341 0.2440 -0.5255 0.2188 40435TIP3 OH277878 9.273 5.297 3.277 -0.4663 -0.5903 -0.3941 40435TIP3 H177879 9.242 5.208 3.296 1.1475 -0.8578 1.3555 40435TIP3 H277880 9.367 5.286 3.261 0.0425 0.9109 1.2063 40436TIP3 OH277881 0.733 1.484 10.524 0.0774 -0.5502 -0.3711 40436TIP3 H177882 0.758 1.549 10.458 0.1424 0.8626 0.9965 40436TIP3 H277883 0.642 1.506 10.546 0.6463 0.2105 1.3531 40437TIP3 OH277884 8.792 5.673 9.259 -0.0052 0.7274 0.2676 40437TIP3 H177885 8.700 5.646 9.254 0.2949 -0.2303 -0.4071 40437TIP3 H277886 8.817 5.688 9.168 0.9060 -0.4644 0.3019 40438TIP3 OH277887 3.517 1.009 11.590 0.5889 0.3852 -0.1394 40438TIP3 H177888 3.559 0.974 11.669 0.3248 -0.6407 -0.4380 40438TIP3 H277889 3.527 1.104 11.598 0.0657 0.3357 1.3996 40439TIP3 OH277890 10.972 4.474 11.949 0.4466 0.3911 -0.2821 40439TIP3 H177891 10.988 4.532 12.023 1.8356 0.9439 -0.9685 40439TIP3 H277892 11.032 4.400 11.962 -0.2801 -0.1867 -0.1593 40440TIP3 OH277893 4.638 8.611 11.560 -0.1174 -0.2243 0.0165 40440TIP3 H177894 4.624 8.644 11.472 1.9094 3.5244 0.8641 40440TIP3 H277895 4.558 8.634 11.608 0.1826 1.0816 -0.0725 40441TIP3 OH277896 8.640 8.561 2.218 0.1298 -0.3117 -0.5561 40441TIP3 H177897 8.580 8.503 2.169 -1.0784 0.4156 0.0155 40441TIP3 H277898 8.598 8.572 2.303 0.4230 1.2719 -0.5989 40442TIP3 OH277899 10.128 2.453 12.073 0.3143 -0.6625 0.4343 40442TIP3 H177900 10.172 2.396 12.136 0.9147 -0.7533 -0.0610 40442TIP3 H277901 10.097 2.527 12.126 1.6330 -0.2655 0.7071 40443TIP3 OH277902 7.655 3.374 3.088 0.3012 -0.1007 -0.0091 40443TIP3 H177903 7.599 3.418 3.025 -0.0506 1.4516 1.3107 40443TIP3 H277904 7.627 3.409 3.173 1.5728 -1.1922 0.8955 40444TIP3 OH277905 11.623 11.276 1.881 -0.6056 0.2577 0.7688 40444TIP3 H177906 11.593 11.192 1.914 -1.0054 -0.1483 -0.5623 40444TIP3 H277907 11.713 11.260 1.853 -1.0788 -0.0838 -0.6346 40445TIP3 OH277908 9.790 7.013 12.783 0.1527 0.2759 0.4431 40445TIP3 H177909 9.704 7.044 12.755 0.7049 0.0126 -1.6622 40445TIP3 H277910 9.849 7.037 12.712 1.6134 -0.6284 1.3037 40446TIP3 OH277911 3.102 4.869 12.503 -0.3852 -0.0574 -0.0392 40446TIP3 H177912 3.087 4.932 12.433 1.4390 -0.5648 -0.9531 40446TIP3 H277913 3.019 4.822 12.512 -0.1938 -1.1406 -3.0609 40447TIP3 OH277914 7.897 1.556 0.222 -0.0548 0.7223 0.1357 40447TIP3 H177915 7.895 1.589 0.311 -2.5510 -0.3535 0.5537 40447TIP3 H277916 7.974 1.499 0.220 -0.2989 0.2785 1.8075 40448TIP3 OH277917 8.783 10.115 8.957 0.0483 0.1705 -0.0672 40448TIP3 H177918 8.723 10.082 9.023 2.0230 -1.8831 0.8275 40448TIP3 H277919 8.755 10.206 8.943 -1.4807 0.1650 2.3382 40449TIP3 OH277920 3.158 0.374 1.367 -0.4890 0.2420 -0.7415 40449TIP3 H177921 3.111 0.406 1.290 -0.3502 -0.5417 -1.1615 40449TIP3 H277922 3.226 0.317 1.331 -0.9706 -0.8192 0.0145 40450TIP3 OH277923 9.615 7.075 1.189 -0.0955 -0.3259 -0.1770 40450TIP3 H177924 9.681 7.071 1.258 -1.0127 0.8265 0.7880 40450TIP3 H277925 9.533 7.056 1.233 -0.3565 -2.9696 -1.5743 40451TIP3 OH277926 3.491 2.301 3.774 0.7129 -0.4337 0.0875 40451TIP3 H177927 3.503 2.216 3.816 -0.9338 -2.4980 -3.2051 40451TIP3 H277928 3.564 2.308 3.712 0.4700 0.2277 -0.1364 40452TIP3 OH277929 10.432 11.232 5.202 -0.2678 0.2576 -0.5422 40452TIP3 H177930 10.444 11.318 5.242 1.6354 -0.0224 -0.4406 40452TIP3 H277931 10.516 11.213 5.162 -1.2452 -0.7435 -2.2096 40453TIP3 OH277932 6.937 7.704 8.945 0.6194 -0.2883 0.2078 40453TIP3 H177933 6.979 7.640 8.888 0.5371 1.4701 -1.9966 40453TIP3 H277934 6.974 7.788 8.917 -0.4369 0.7906 1.8782 40454TIP3 OH277935 1.788 1.124 10.418 -0.5732 0.0184 0.8930 40454TIP3 H177936 1.871 1.153 10.380 -0.4237 0.3086 1.4366 40454TIP3 H277937 1.752 1.064 10.353 0.1966 -0.3332 0.7722 40455TIP3 OH277938 0.181 8.463 9.703 0.1597 0.2785 0.5291 40455TIP3 H177939 0.273 8.438 9.692 0.1741 -0.0595 1.3662 40455TIP3 H277940 0.142 8.446 9.617 0.7734 -0.0407 0.3017 40456TIP3 OH277941 0.171 1.432 1.981 -0.1376 -0.6291 -0.0180 40456TIP3 H177942 0.244 1.371 1.970 1.0844 0.6690 0.6697 40456TIP3 H277943 0.111 1.410 1.910 0.6767 -2.0488 -0.3067 40457TIP3 OH277944 10.083 2.684 11.483 -0.4014 0.0364 0.4020 40457TIP3 H177945 10.038 2.603 11.461 -1.0863 0.7535 -0.9469 40457TIP3 H277946 10.102 2.676 11.576 -0.4818 -1.6472 0.3072 40458TIP3 OH277947 7.200 5.778 9.076 -0.3939 0.1253 0.0300 40458TIP3 H177948 7.179 5.777 8.982 -1.6587 0.2421 0.2915 40458TIP3 H277949 7.119 5.751 9.118 -0.0953 0.8910 1.1355 40459TIP3 OH277950 1.656 0.599 8.658 -0.1716 0.1741 0.0139 40459TIP3 H177951 1.680 0.557 8.575 -1.2465 -2.0014 0.7272 40459TIP3 H277952 1.635 0.689 8.634 0.2505 -0.1989 -1.9514 40460TIP3 OH277953 0.849 8.050 10.865 -0.6523 0.7083 0.1709 40460TIP3 H177954 0.889 8.106 10.931 -2.5895 2.3569 0.0296 40460TIP3 H277955 0.818 8.110 10.797 -3.1270 -0.4295 0.1673 40461TIP3 OH277956 6.745 7.180 11.574 0.3807 -0.3047 0.0824 40461TIP3 H177957 6.692 7.245 11.619 2.5503 2.2157 -0.7338 40461TIP3 H277958 6.789 7.132 11.644 1.3430 1.4825 0.7782 40462TIP3 OH277959 0.392 9.079 1.917 -0.1036 0.5028 0.0811 40462TIP3 H177960 0.459 9.021 1.881 -2.5391 -1.3240 -1.8808 40462TIP3 H277961 0.355 9.123 1.840 -0.7861 1.9149 1.1658 40463TIP3 OH277962 8.087 10.361 9.320 -0.7618 0.1374 0.6598 40463TIP3 H177963 8.121 10.344 9.408 0.5734 1.1521 0.3613 40463TIP3 H277964 8.144 10.429 9.285 -0.8150 -0.7711 -1.2931 40464TIP3 OH277965 11.648 1.801 11.533 0.2444 0.4397 0.0319 40464TIP3 H177966 11.718 1.736 11.519 0.2397 0.1432 1.2378 40464TIP3 H277967 11.593 1.761 11.601 -0.8535 0.8705 -0.5936 40465TIP3 OH277968 -0.008 1.288 8.962 -0.1085 -0.2902 0.4546 40465TIP3 H177969 0.079 1.326 8.975 -0.3339 1.0873 -1.5142 40465TIP3 H277970 -0.067 1.351 9.003 -0.3910 0.9284 -1.6671 40466TIP3 OH277971 9.970 5.826 10.970 0.0968 -0.1655 0.7022 40466TIP3 H177972 9.882 5.858 10.992 0.1985 0.8455 -0.2847 40466TIP3 H277973 10.019 5.905 10.947 0.9293 -0.8401 0.1157 40467TIP3 OH277974 8.957 4.997 2.682 -0.1421 -0.5553 -0.1534 40467TIP3 H177975 8.868 5.028 2.662 -0.1798 -0.6820 -0.1821 40467TIP3 H277976 8.960 4.993 2.777 0.0634 0.1232 -0.1249 40468TIP3 OH277977 9.530 2.966 9.932 -0.0548 -0.1594 -0.2909 40468TIP3 H177978 9.455 2.913 9.959 -0.8669 0.7427 -0.6901 40468TIP3 H277979 9.556 3.013 10.011 -0.2288 -0.1082 -0.2630 40469TIP3 OH277980 1.355 9.573 3.632 0.1920 0.1685 -0.4843 40469TIP3 H177981 1.296 9.498 3.627 0.1962 0.0838 0.5791 40469TIP3 H277982 1.297 9.650 3.634 0.1254 0.1022 0.2143 40470TIP3 OH277983 6.525 0.618 1.703 -0.2037 0.1682 -0.1199 40470TIP3 H177984 6.443 0.568 1.702 1.4727 -2.8998 1.4323 40470TIP3 H277985 6.586 0.564 1.652 1.6690 0.7116 1.4428 40471TIP3 OH277986 8.260 6.399 11.591 -0.0979 0.5184 -0.1020 40471TIP3 H177987 8.175 6.404 11.635 0.2346 -1.1017 0.8182 40471TIP3 H277988 8.324 6.406 11.662 0.5038 0.4383 -0.6315 40472TIP3 OH277989 2.263 11.184 2.680 0.6345 -0.2691 0.7940 40472TIP3 H177990 2.182 11.140 2.705 -0.0036 -0.4515 -1.3344 40472TIP3 H277991 2.274 11.254 2.745 -1.1369 -0.3514 1.2372 40473TIP3 OH277992 10.874 9.846 2.871 0.5003 -0.1800 -0.0074 40473TIP3 H177993 10.917 9.859 2.786 0.7470 0.1791 0.1723 40473TIP3 H277994 10.840 9.756 2.867 0.9796 -0.3527 -0.2803 40474TIP3 OH277995 2.713 1.055 12.171 -0.0739 -0.6452 -0.0705 40474TIP3 H177996 2.807 1.061 12.154 -0.5729 -0.1462 -3.1539 40474TIP3 H277997 2.696 0.961 12.176 0.6707 -0.7388 1.4701 40475TIP3 OH277998 2.108 3.424 0.086 0.0254 0.2275 -0.4336 40475TIP3 H177999 2.041 3.407 0.152 3.2208 -1.7886 2.6613 40475TIP3 H278000 2.137 3.513 0.103 0.1251 0.0759 0.1988 40476TIP3 OH278001 6.960 5.843 11.476 -0.2688 0.0699 -0.0392 40476TIP3 H178002 6.923 5.756 11.486 -0.5335 -0.0612 -1.8440 40476TIP3 H278003 6.884 5.901 11.469 -0.1557 0.8045 3.0210 40477TIP3 OH278004 3.593 11.275 11.575 0.1746 -0.2947 -0.4036 40477TIP3 H178005 3.678 11.319 11.576 0.7907 -1.4251 -0.4359 40477TIP3 H278006 3.565 11.280 11.483 0.1760 0.1385 -0.3812 40478TIP3 OH278007 1.823 6.979 2.544 -0.2959 1.2343 0.2346 40478TIP3 H178008 1.748 6.929 2.575 0.7904 -1.1473 -0.6755 40478TIP3 H278009 1.798 7.008 2.456 -0.5714 1.4274 0.3762 40479TIP3 OH278010 2.765 0.715 10.161 -1.0639 0.2581 -0.0646 40479TIP3 H178011 2.775 0.753 10.074 -0.7011 3.3852 1.2040 40479TIP3 H278012 2.675 0.736 10.186 -0.8014 0.4191 0.7693 40480TIP3 OH278013 11.388 0.834 11.713 -0.0701 -0.0358 0.2495 40480TIP3 H178014 11.437 0.876 11.642 -0.2632 0.7761 0.5824 40480TIP3 H278015 11.453 0.778 11.757 0.3849 0.4728 0.2396 40481TIP3 OH278016 8.316 7.721 2.284 0.0032 0.7463 -0.2182 40481TIP3 H178017 8.286 7.635 2.255 -0.0258 0.9290 -0.7462 40481TIP3 H278018 8.250 7.782 2.252 -1.6461 0.7128 2.7698 40482TIP3 OH278019 1.169 3.409 2.365 -0.3944 -0.4858 -0.2249 40482TIP3 H178020 1.226 3.357 2.308 0.1556 -0.1720 0.0355 40482TIP3 H278021 1.164 3.495 2.323 -0.2052 -0.3365 0.0515 40483TIP3 OH278022 5.974 11.372 1.588 -0.3300 -0.4997 0.7054 40483TIP3 H178023 5.914 11.431 1.634 0.8130 0.9406 0.3867 40483TIP3 H278024 5.929 11.351 1.506 0.3929 2.1817 -0.4597 40484TIP3 OH278025 4.297 10.075 10.740 0.3309 -0.2457 -0.0776 40484TIP3 H178026 4.315 9.996 10.791 1.0006 0.3908 0.6877 40484TIP3 H278027 4.214 10.108 10.775 0.1813 -0.4571 -0.2254 40485TIP3 OH278028 4.536 4.792 12.330 0.4883 0.2608 -0.0260 40485TIP3 H178029 4.628 4.787 12.354 0.3939 -0.0658 0.2792 40485TIP3 H278030 4.517 4.886 12.328 1.0623 0.3646 -1.0180 40486TIP3 OH278031 10.064 10.440 0.492 0.2947 0.2391 0.4707 40486TIP3 H178032 10.011 10.467 0.568 1.8511 -0.1254 1.7398 40486TIP3 H278033 10.048 10.507 0.426 1.2322 2.2864 2.2205 40487TIP3 OH278034 5.562 2.995 3.618 -0.2681 -0.3308 -0.1820 40487TIP3 H178035 5.642 2.943 3.612 0.3586 0.5846 0.1134 40487TIP3 H278036 5.536 3.010 3.528 0.1417 -0.2556 -0.2890 40488TIP3 OH278037 0.547 1.013 3.392 0.1054 -0.0370 -0.4025 40488TIP3 H178038 0.530 1.043 3.481 1.6192 -0.0504 -0.0867 40488TIP3 H278039 0.642 1.012 3.384 0.1677 -3.5616 -0.7856 40489TIP3 OH278040 1.843 11.398 1.879 0.5123 0.3497 0.7048 40489TIP3 H178041 1.776 11.451 1.835 0.0059 2.1431 3.3982 40489TIP3 H278042 1.794 11.327 1.920 1.1781 -2.5035 -2.8205 40490TIP3 OH278043 3.465 5.064 11.112 -0.0682 0.5070 0.0175 40490TIP3 H178044 3.410 5.103 11.044 -1.9230 -0.3140 0.9915 40490TIP3 H278045 3.527 5.008 11.063 1.4708 3.1255 -1.2535 40491TIP3 OH278046 6.936 0.723 2.963 -0.1790 0.0560 0.0380 40491TIP3 H178047 6.917 0.668 3.039 0.5349 0.4073 0.4817 40491TIP3 H278048 6.914 0.668 2.888 4.4970 -2.6620 0.2387 40492TIP3 OH278049 0.591 0.026 1.282 0.8143 0.2039 -0.2771 40492TIP3 H178050 0.555 -0.058 1.252 0.8056 0.5743 -1.3556 40492TIP3 H278051 0.564 0.089 1.214 1.9097 0.8288 -0.1500 40493TIP3 OH278052 1.368 3.668 0.253 0.1026 -0.9190 0.1543 40493TIP3 H178053 1.295 3.607 0.243 -0.5242 -0.5006 1.8980 40493TIP3 H278054 1.363 3.697 0.344 0.8395 1.1846 -0.4295 40494TIP3 OH278055 1.988 1.018 3.351 0.1418 -0.2532 -0.5195 40494TIP3 H178056 1.903 1.043 3.315 -0.1981 -1.2260 -0.4354 40494TIP3 H278057 2.052 1.070 3.302 -0.5391 1.1507 0.0254 40495TIP3 OH278058 0.060 5.852 3.760 -0.2883 0.1147 -0.1119 40495TIP3 H178059 0.082 5.923 3.819 0.2170 -0.5765 0.5521 40495TIP3 H278060 0.140 5.839 3.708 -0.4954 0.2601 -0.4673 40496TIP3 OH278061 7.120 7.948 8.894 -0.1951 -0.0684 0.1325 40496TIP3 H178062 7.154 7.867 8.856 -1.2299 -0.8748 0.9110 40496TIP3 H278063 7.113 8.008 8.819 1.2868 -0.4177 -0.3289 40497TIP3 OH278064 0.260 8.743 4.378 -0.3990 0.5902 -0.1249 40497TIP3 H178065 0.291 8.671 4.323 -0.7012 -0.8571 1.5170 40497TIP3 H278066 0.337 8.799 4.389 0.8150 -1.2032 1.1835 40498TIP3 OH278067 6.727 9.332 10.287 0.4184 0.3332 0.1001 40498TIP3 H178068 6.649 9.278 10.273 -0.0496 1.1193 -0.4496 40498TIP3 H278069 6.711 9.375 10.371 0.2423 0.5137 -0.0249 40499TIP3 OH278070 4.469 6.172 2.747 0.0326 0.6005 -0.1320 40499TIP3 H178071 4.449 6.266 2.750 0.3246 0.6657 2.8553 40499TIP3 H278072 4.558 6.165 2.780 0.9463 -0.6248 -2.5730 40500TIP3 OH278073 7.722 8.894 12.213 0.2836 -0.0320 -0.2176 40500TIP3 H178074 7.644 8.846 12.240 -1.2418 2.6978 0.5813 40500TIP3 H278075 7.786 8.877 12.282 0.1548 -1.6157 -0.4487 40501TIP3 OH278076 6.059 3.872 0.145 0.4132 -0.0952 -0.1108 40501TIP3 H178077 6.044 3.798 0.204 -1.1922 0.0686 -0.2874 40501TIP3 H278078 6.117 3.837 0.077 -0.6179 -1.3226 -0.4028 40502TIP3 OH278079 1.814 11.596 12.565 -0.4164 0.1621 0.3540 40502TIP3 H178080 1.891 11.647 12.537 -0.3512 0.6183 1.3095 40502TIP3 H278081 1.850 11.510 12.585 -0.3396 0.0546 -0.2214 40503TIP3 OH278082 8.941 8.560 9.734 -0.3273 0.2667 -0.3666 40503TIP3 H178083 9.015 8.528 9.683 -0.5056 0.5936 -0.8325 40503TIP3 H278084 8.907 8.482 9.779 0.8184 0.2507 0.5343 40504TIP3 OH278085 0.669 6.153 1.548 0.1327 -0.3171 -0.5131 40504TIP3 H178086 0.725 6.176 1.622 -0.8894 -1.1439 0.5534 40504TIP3 H278087 0.609 6.087 1.583 -1.0210 -0.0023 -1.8127 40505TIP3 OH278088 10.040 7.545 1.370 0.3195 -0.2751 0.6839 40505TIP3 H178089 10.026 7.481 1.300 1.9807 -1.3927 1.3177 40505TIP3 H278090 9.958 7.595 1.374 0.4567 0.3725 -2.5643 40506TIP3 OH278091 2.003 0.274 0.279 -0.2451 0.0637 -0.0820 40506TIP3 H178092 2.004 0.347 0.341 0.3352 0.5357 -0.6353 40506TIP3 H278093 2.073 0.294 0.217 0.2534 -1.1984 0.0285 40507TIP3 OH278094 8.596 3.603 10.631 -0.1195 -0.7088 0.2399 40507TIP3 H178095 8.583 3.684 10.581 2.0918 -1.4796 -1.7393 40507TIP3 H278096 8.607 3.633 10.721 -2.2202 0.8959 0.0586 40508TIP3 OH278097 4.225 8.889 4.660 0.0557 -0.1412 -0.0136 40508TIP3 H178098 4.139 8.912 4.696 -0.3711 -1.2282 -0.2786 40508TIP3 H278099 4.277 8.968 4.669 -0.6748 0.2426 1.0699 40509TIP3 OH278100 2.917 4.092 1.901 -0.1143 -0.5790 0.0527 40509TIP3 H178101 2.995 4.091 1.845 1.2725 -1.4920 1.9155 40509TIP3 H278102 2.885 4.002 1.900 -0.5094 -0.4446 0.2074 40510TIP3 OH278103 0.614 9.076 1.727 -0.5942 0.0115 0.0907 40510TIP3 H178104 0.683 9.030 1.776 -1.2314 0.1806 1.1756 40510TIP3 H278105 0.621 9.041 1.638 -1.0371 -2.2135 0.8575 40511TIP3 OH278106 5.032 7.610 10.863 -0.3792 -0.6020 0.1886 40511TIP3 H178107 4.994 7.565 10.938 0.1012 0.2463 0.9522 40511TIP3 H278108 5.088 7.677 10.900 -1.4604 0.9867 -0.9112 40512TIP3 OH278109 8.985 5.907 11.301 -0.3767 0.2605 0.2103 40512TIP3 H178110 9.042 5.841 11.263 -1.4267 -0.8554 0.5136 40512TIP3 H278111 8.904 5.860 11.323 -1.0306 1.5687 0.7502 40513TIP3 OH278112 9.386 2.254 8.513 -0.6608 -0.1294 0.5101 40513TIP3 H178113 9.367 2.342 8.545 -1.5918 -0.1727 0.1011 40513TIP3 H278114 9.323 2.240 8.443 -0.1371 -0.9043 0.1850 40514TIP3 OH278115 7.523 7.451 8.700 0.0939 -0.5243 0.5540 40514TIP3 H178116 7.587 7.478 8.633 1.0208 -2.4375 0.6020 40514TIP3 H278117 7.486 7.370 8.666 0.4075 -1.4101 2.2226 40515TIP3 OH278118 6.797 4.341 2.731 0.0493 0.0147 0.3144 40515TIP3 H178119 6.702 4.340 2.721 -0.1591 -3.1072 1.5232 40515TIP3 H278120 6.830 4.297 2.652 0.3845 -0.2314 0.5894 40516TIP3 OH278121 5.441 2.202 9.359 -0.2147 0.1134 0.0498 40516TIP3 H178122 5.407 2.142 9.426 -0.4460 0.4334 0.2249 40516TIP3 H278123 5.386 2.185 9.282 0.9529 -1.2536 -0.5267 40517TIP3 OH278124 3.853 6.051 2.726 -0.8910 0.1044 0.6150 40517TIP3 H178125 3.926 6.041 2.787 -1.7962 -0.4278 1.6309 40517TIP3 H278126 3.885 6.113 2.661 0.8155 -0.8313 0.5018 40518TIP3 OH278127 8.144 5.131 2.720 -0.0916 0.2588 -0.6196 40518TIP3 H178128 8.203 5.201 2.692 -1.1082 0.8482 -1.3217 40518TIP3 H278129 8.136 5.074 2.644 -1.0126 0.5925 -0.7840 40519TIP3 OH278130 3.467 10.885 4.626 0.5969 0.0799 0.4522 40519TIP3 H178131 3.443 10.957 4.567 2.1157 -0.3343 -0.7356 40519TIP3 H278132 3.480 10.810 4.567 1.2894 -0.5752 1.4298 40520TIP3 OH278133 5.098 1.390 11.005 -0.3035 0.3062 0.1572 40520TIP3 H178134 5.016 1.396 11.055 -0.8507 0.0340 -0.6860 40520TIP3 H278135 5.099 1.469 10.951 -0.0235 0.2910 0.1399 40521TIP3 OH278136 7.763 9.521 10.297 0.0115 0.1945 -0.3691 40521TIP3 H178137 7.795 9.443 10.341 0.3559 0.8043 0.4992 40521TIP3 H278138 7.702 9.561 10.359 1.4970 1.7676 0.1607 40522TIP3 OH278139 10.711 10.727 9.939 0.0075 0.0461 0.9463 40522TIP3 H178140 10.693 10.637 9.964 -1.1776 0.3712 1.3041 40522TIP3 H278141 10.737 10.770 10.021 -1.9058 0.6201 1.2964 40523TIP3 OH278142 10.712 7.774 12.101 -0.0048 0.2093 0.3180 40523TIP3 H178143 10.645 7.737 12.045 -0.5798 -0.5368 1.4522 40523TIP3 H278144 10.791 7.777 12.046 -0.4308 -0.9136 -0.3922 40524TIP3 OH278145 7.041 3.472 9.845 0.3067 -0.6868 -0.0640 40524TIP3 H178146 7.020 3.394 9.794 -0.3077 -0.4615 -0.1697 40524TIP3 H278147 7.051 3.440 9.935 -1.6362 -0.6744 0.2012 40525TIP3 OH278148 7.510 8.682 10.849 -0.0031 -0.0064 -0.3311 40525TIP3 H178149 7.416 8.672 10.832 -0.7074 0.4840 2.6747 40525TIP3 H278150 7.538 8.595 10.879 -0.3246 0.5949 1.8827 40526TIP3 OH278151 5.128 0.853 11.402 -0.1633 -0.4947 -0.3780 40526TIP3 H178152 5.147 0.874 11.494 -3.2121 -2.3189 0.8260 40526TIP3 H278153 5.177 0.771 11.387 0.0325 -0.4009 -0.2658 40527TIP3 OH278154 2.406 9.892 2.221 0.1813 -0.2458 0.1500 40527TIP3 H178155 2.484 9.852 2.260 1.1840 2.3427 1.0145 40527TIP3 H278156 2.419 9.986 2.234 -1.4864 0.4865 -2.7293 40528TIP3 OH278157 10.153 8.684 4.026 0.1010 0.3974 -0.1067 40528TIP3 H178158 10.167 8.766 3.980 -0.2212 -0.0094 -0.9635 40528TIP3 H278159 10.223 8.626 3.994 -0.3513 -0.0045 -0.3895 40529TIP3 OH278160 9.864 5.285 12.197 0.2309 0.6213 0.2993 40529TIP3 H178161 9.878 5.191 12.192 -0.7999 0.3676 1.8090 40529TIP3 H278162 9.829 5.309 12.110 -1.9613 -0.8385 0.7162 40530TIP3 OH278163 3.142 3.406 11.300 -0.6212 -0.7343 -0.1029 40530TIP3 H178164 3.188 3.362 11.228 1.1173 -1.5905 1.4454 40530TIP3 H278165 3.139 3.340 11.370 -2.1357 0.1161 0.6857 40531TIP3 OH278166 3.125 2.344 12.761 0.7746 0.1134 -0.4136 40531TIP3 H178167 3.176 2.273 12.721 0.1164 -0.6965 0.1669 40531TIP3 H278168 3.042 2.344 12.714 0.1381 -0.6009 0.6836 40532TIP3 OH278169 9.267 8.274 2.174 0.4772 -0.3068 0.1046 40532TIP3 H178170 9.281 8.369 2.178 0.2616 -0.3023 1.0488 40532TIP3 H278171 9.251 8.248 2.265 0.3781 -1.2279 -0.1618 40533TIP3 OH278172 3.735 5.570 10.874 -0.5677 -0.4155 0.3552 40533TIP3 H178173 3.720 5.631 10.946 0.2205 -1.9216 1.8758 40533TIP3 H278174 3.680 5.494 10.895 1.5406 -1.9151 0.7966 40534TIP3 OH278175 0.442 11.781 3.547 0.7286 -0.1481 0.1088 40534TIP3 H178176 0.430 11.871 3.515 3.1704 0.5381 0.8799 40534TIP3 H278177 0.387 11.728 3.490 -1.1937 1.8685 -0.0464 40535TIP3 OH278178 0.750 3.482 11.872 -0.0128 -0.0603 0.1686 40535TIP3 H178179 0.662 3.499 11.906 -0.1415 1.9464 -1.0363 40535TIP3 H278180 0.807 3.497 11.947 -0.6953 -2.3905 1.2467 40536TIP3 OH278181 6.260 6.156 2.399 -0.1045 0.3980 -0.4339 40536TIP3 H178182 6.236 6.133 2.488 -1.2258 0.4006 -0.7164 40536TIP3 H278183 6.354 6.173 2.402 0.2558 -1.5221 0.3485 40537TIP3 OH278184 2.588 9.547 8.736 -0.5782 0.2245 -0.0637 40537TIP3 H178185 2.540 9.488 8.677 0.3601 -0.5213 -0.1027 40537TIP3 H278186 2.527 9.563 8.808 -0.4809 -1.7213 0.5276 40538TIP3 OH278187 2.334 5.397 8.670 -0.3628 0.3440 -0.0752 40538TIP3 H178188 2.427 5.377 8.683 -0.4995 -0.0513 0.3380 40538TIP3 H278189 2.310 5.345 8.593 -0.5309 -0.5403 0.5491 40539TIP3 OH278190 4.215 9.172 0.711 0.4956 -0.0512 -0.3467 40539TIP3 H178191 4.167 9.174 0.795 0.8893 -1.1630 -0.0738 40539TIP3 H278192 4.194 9.256 0.670 -2.4026 -0.8209 -0.6351 40540TIP3 OH278193 9.272 1.502 2.339 0.1758 -0.0327 0.5217 40540TIP3 H178194 9.298 1.432 2.278 -0.1876 0.2666 0.0106 40540TIP3 H278195 9.196 1.467 2.384 0.5493 -0.3226 0.9284 40541TIP3 OH278196 4.818 10.210 11.441 -0.1536 -0.0779 0.2471 40541TIP3 H178197 4.786 10.251 11.522 1.5621 0.4259 0.7151 40541TIP3 H278198 4.783 10.121 11.444 -2.1260 0.6620 0.3206 40542TIP3 OH278199 1.385 6.048 3.117 0.3721 -0.1338 0.6296 40542TIP3 H178200 1.364 6.141 3.114 -0.7685 -0.3825 0.1812 40542TIP3 H278201 1.470 6.044 3.160 0.2615 1.0840 1.0153 40543TIP3 OH278202 11.423 11.114 2.833 0.1998 -0.0961 -1.3973 40543TIP3 H178203 11.420 11.018 2.832 0.3956 -0.1304 -0.3230 40543TIP3 H278204 11.510 11.135 2.866 -0.5362 0.4145 0.3246 40544TIP3 OH278205 8.034 5.369 9.617 0.2857 0.3469 0.2258 40544TIP3 H178206 8.013 5.306 9.685 -1.2814 0.9926 0.4000 40544TIP3 H278207 7.967 5.354 9.550 -0.1865 1.8628 0.3223 40545TIP3 OH278208 1.572 7.285 2.098 0.4666 0.3035 -0.2220 40545TIP3 H178209 1.615 7.225 2.036 0.1545 0.7914 -0.9164 40545TIP3 H278210 1.546 7.360 2.045 0.4617 0.8647 0.5643 40546TIP3 OH278211 0.349 11.696 0.926 0.2849 0.0888 -0.0990 40546TIP3 H178212 0.372 11.738 0.843 -0.6110 0.8671 0.0339 40546TIP3 H278213 0.256 11.676 0.918 0.3691 -0.5141 0.4258 40547TIP3 OH278214 8.653 7.169 10.566 -0.2006 -0.4158 0.3565 40547TIP3 H178215 8.587 7.218 10.615 0.0247 0.5647 -0.2966 40547TIP3 H278216 8.637 7.193 10.474 0.4693 -0.8978 0.1123 40548TIP3 OH278217 0.993 5.855 10.892 0.3048 0.2270 -0.0154 40548TIP3 H178218 1.075 5.831 10.935 0.1728 -0.0084 0.1068 40548TIP3 H278219 0.961 5.931 10.942 -0.7014 -1.0488 1.3963 40549TIP3 OH278220 7.600 4.106 12.809 0.3830 0.1245 0.1054 40549TIP3 H178221 7.586 4.046 12.882 -1.0033 -0.0058 -0.2312 40549TIP3 H278222 7.663 4.061 12.753 -1.0511 -1.3628 -0.4331 40550TIP3 OH278223 5.012 1.969 2.711 -0.2418 0.2494 -0.2728 40550TIP3 H178224 4.934 2.019 2.687 0.0167 0.4606 -0.7039 40550TIP3 H278225 5.071 2.034 2.748 -0.0504 0.1984 -0.4831 40551TIP3 OH278226 11.764 6.469 1.522 -0.1335 -0.1857 0.0579 40551TIP3 H178227 11.836 6.444 1.464 1.0471 -0.9684 1.7738 40551TIP3 H278228 11.733 6.386 1.558 -2.6376 0.0149 -1.3933 40552TIP3 OH278229 10.613 8.197 4.700 0.3137 0.2193 0.4571 40552TIP3 H178230 10.641 8.134 4.767 0.1391 -0.4195 -0.0649 40552TIP3 H278231 10.578 8.271 4.750 -1.4759 -0.9922 1.0901 40553TIP3 OH278232 9.443 10.478 10.151 0.7713 -0.0423 -0.5511 40553TIP3 H178233 9.355 10.471 10.114 0.0956 1.1345 0.7488 40553TIP3 H278234 9.451 10.405 10.211 -0.3319 1.2521 1.2557 40554TIP3 OH278235 7.503 1.311 13.004 0.0128 0.0346 -0.1772 40554TIP3 H178236 7.546 1.383 12.959 -0.1431 -0.7254 -1.5818 40554TIP3 H278237 7.535 1.232 12.960 0.5537 -0.8137 1.6255 40555TIP3 OH278238 10.486 7.782 9.366 0.2495 -0.2837 -0.4636 40555TIP3 H178239 10.483 7.687 9.353 0.5454 -0.5642 1.3250 40555TIP3 H278240 10.409 7.814 9.320 -0.5031 -1.5287 -0.1327 40556TIP3 OH278241 8.629 9.770 10.312 -0.5472 0.0235 -1.1141 40556TIP3 H178242 8.582 9.828 10.253 -1.0550 1.8389 0.9483 40556TIP3 H278243 8.721 9.777 10.286 -0.9132 -0.3651 -2.5766 40557TIP3 OH278244 2.755 3.803 2.560 -0.3720 0.3062 -0.4624 40557TIP3 H178245 2.722 3.891 2.577 0.0462 0.5806 -1.0672 40557TIP3 H278246 2.712 3.749 2.627 0.6751 1.2247 1.0120 40558TIP3 OH278247 5.528 5.634 1.945 0.5381 -0.2288 -0.1207 40558TIP3 H178248 5.523 5.552 1.896 0.3017 -1.3348 1.6383 40558TIP3 H278249 5.566 5.609 2.029 -2.7360 0.7572 1.8462 40559TIP3 OH278250 11.351 3.113 0.578 0.3373 -0.2146 0.4253 40559TIP3 H178251 11.258 3.088 0.578 0.5355 -0.9950 1.0045 40559TIP3 H278252 11.397 3.033 0.603 1.0953 0.4405 1.2016 40560TIP3 OH278253 2.874 4.967 2.961 -0.0053 0.0201 0.3274 40560TIP3 H178254 2.824 5.045 2.936 -1.0355 -0.7326 -0.0444 40560TIP3 H278255 2.965 4.991 2.945 -0.4121 0.5801 -1.3946 40561TIP3 OH278256 1.708 8.591 2.071 -0.0938 0.6538 -0.2210 40561TIP3 H178257 1.676 8.664 2.124 -0.6390 0.4471 -0.2636 40561TIP3 H278258 1.630 8.556 2.028 0.2870 0.5874 -0.8781 40562TIP3 OH278259 1.964 4.196 4.340 0.3284 0.2264 -0.2790 40562TIP3 H178260 1.949 4.242 4.423 0.9265 0.6846 -0.4175 40562TIP3 H278261 2.055 4.215 4.318 0.4377 -0.6120 -0.6050 40563TIP3 OH278262 8.268 1.218 0.797 -0.4341 0.1559 0.6585 40563TIP3 H178263 8.329 1.246 0.865 -2.5624 1.2778 2.2033 40563TIP3 H278264 8.185 1.259 0.820 -1.8745 -1.4991 -1.2146 40564TIP3 OH278265 5.548 9.578 2.290 0.0253 0.1370 0.4787 40564TIP3 H178266 5.455 9.601 2.281 -0.0515 -0.7551 -2.0173 40564TIP3 H278267 5.549 9.504 2.350 -0.5896 1.5580 2.3053 40565TIP3 OH278268 8.563 1.897 4.635 0.1511 0.0376 -0.4176 40565TIP3 H178269 8.540 1.970 4.692 -0.9931 1.5088 -2.6459 40565TIP3 H278270 8.659 1.893 4.640 0.1465 0.7304 0.8173 40566TIP3 OH278271 3.903 7.152 11.513 -0.3060 0.2677 -0.0763 40566TIP3 H178272 3.856 7.195 11.441 1.0254 0.7038 -0.7282 40566TIP3 H278273 3.992 7.142 11.480 -0.4091 -2.5122 0.2727 40567TIP3 OH278274 5.113 5.319 12.899 -0.3180 -0.1065 0.2795 40567TIP3 H178275 5.024 5.303 12.870 -0.1033 -0.1206 -0.4003 40567TIP3 H278276 5.105 5.383 12.969 -0.8603 -0.0803 0.1960 40568TIP3 OH278277 8.196 7.542 2.747 -0.3747 -0.2297 -0.0065 40568TIP3 H178278 8.126 7.531 2.811 0.7544 -0.1263 1.3042 40568TIP3 H278279 8.155 7.586 2.673 -1.7861 -0.6081 0.5194 40569TIP3 OH278280 6.763 4.588 9.691 0.3144 0.5026 0.2921 40569TIP3 H178281 6.777 4.609 9.783 0.1508 0.9953 0.2124 40569TIP3 H278282 6.789 4.668 9.645 -2.0315 1.2332 0.0937 40570TIP3 OH278283 0.846 0.908 9.370 0.7334 0.4717 -0.2330 40570TIP3 H178284 0.815 0.817 9.364 -0.1885 0.6592 1.3292 40570TIP3 H278285 0.773 0.957 9.407 1.7587 1.5581 0.4427 40571TIP3 OH278286 9.391 11.370 3.253 -0.2133 -0.2489 0.6582 40571TIP3 H178287 9.396 11.307 3.325 -0.0027 -0.0243 0.8426 40571TIP3 H278288 9.348 11.446 3.290 1.1424 0.4095 0.9535 40572TIP3 OH278289 1.347 6.734 9.050 0.3453 0.7745 -0.5702 40572TIP3 H178290 1.313 6.647 9.029 0.0587 0.8267 -0.3376 40572TIP3 H278291 1.403 6.757 8.976 -0.6917 0.9854 -1.3219 40573TIP3 OH278292 7.673 4.357 2.573 -0.2569 0.4657 0.4117 40573TIP3 H178293 7.603 4.416 2.545 -0.6962 -0.0853 0.3317 40573TIP3 H278294 7.738 4.414 2.615 -1.0861 0.8994 1.1316 40574TIP3 OH278295 11.396 4.781 1.239 0.3097 0.2126 0.1709 40574TIP3 H178296 11.346 4.863 1.248 0.3257 0.5350 -1.9863 40574TIP3 H278297 11.371 4.748 1.153 2.5040 -0.5185 -0.2557 40575TIP3 OH278298 3.506 0.238 9.784 0.0323 -0.1497 0.8141 40575TIP3 H178299 3.444 0.196 9.843 1.0455 -3.3666 -0.2358 40575TIP3 H278300 3.453 0.269 9.711 -0.5666 -1.3544 0.7156 40576TIP3 OH278301 10.131 9.468 2.260 -0.3148 0.6849 -0.3487 40576TIP3 H178302 10.100 9.395 2.207 -2.8784 0.0737 1.7638 40576TIP3 H278303 10.135 9.542 2.200 0.3756 -0.6859 -2.1000 40577TIP3 OH278304 9.802 6.533 11.661 -0.1234 -0.2449 0.1106 40577TIP3 H178305 9.715 6.538 11.621 -0.4880 -1.0865 0.7582 40577TIP3 H278306 9.801 6.450 11.709 0.7980 0.0703 0.6963 40578TIP3 OH278307 9.734 0.654 3.254 -0.0235 -0.2127 -0.1720 40578TIP3 H178308 9.744 0.652 3.349 1.7013 0.5375 -0.3069 40578TIP3 H278309 9.820 0.629 3.220 -0.6715 -0.6861 -1.5471 40579TIP3 OH278310 2.496 0.339 0.246 -0.5820 -0.1455 -0.1711 40579TIP3 H178311 2.543 0.277 0.191 -1.6014 -1.1983 0.0951 40579TIP3 H278312 2.489 0.419 0.194 2.1040 0.3128 0.0693 40580TIP3 OH278313 6.420 2.589 0.139 0.4474 -0.1554 -0.6055 40580TIP3 H178314 6.448 2.554 0.055 -0.3806 -0.2059 -0.8756 40580TIP3 H278315 6.330 2.557 0.149 1.0129 -1.3355 0.9673 40581TIP3 OH278316 3.748 3.724 9.812 -0.0128 -0.5335 -0.5073 40581TIP3 H178317 3.782 3.804 9.773 0.0319 -0.6902 -0.7982 40581TIP3 H278318 3.655 3.724 9.791 -0.4256 0.4260 1.2157 40582TIP3 OH278319 1.516 1.496 10.436 0.7525 -0.1450 -0.5329 40582TIP3 H178320 1.451 1.557 10.400 2.0790 2.9836 1.8891 40582TIP3 H278321 1.467 1.443 10.498 -0.0098 0.2944 -0.7444 40583TIP3 OH278322 1.598 4.081 4.502 0.0253 -0.0033 0.0761 40583TIP3 H178323 1.676 4.027 4.487 -0.4034 -0.6857 0.2516 40583TIP3 H278324 1.525 4.018 4.504 -0.9502 0.8694 -3.0867 40584TIP3 OH278325 2.604 3.823 4.498 0.5689 -0.2713 0.0714 40584TIP3 H178326 2.556 3.861 4.572 1.5568 0.7935 0.1780 40584TIP3 H278327 2.578 3.875 4.423 -0.6937 -1.5621 -0.4421 40585TIP3 OH278328 8.676 7.492 12.271 -0.0057 0.6575 -0.1978 40585TIP3 H178329 8.683 7.518 12.179 -3.1275 -2.1150 -1.4449 40585TIP3 H278330 8.598 7.537 12.303 -0.1848 -0.0466 0.4002 40586TIP3 OH278331 1.396 0.966 12.263 -0.2793 0.7314 -0.3564 40586TIP3 H178332 1.319 0.972 12.320 1.3654 1.7021 1.9605 40586TIP3 H278333 1.396 1.048 12.214 0.1428 1.4991 0.8893 40587TIP3 OH278334 2.569 10.779 10.320 -0.2236 0.5579 0.0621 40587TIP3 H178335 2.611 10.723 10.255 -0.3636 -0.0062 0.4500 40587TIP3 H278336 2.499 10.725 10.357 -0.2605 0.9299 0.5518 40588TIP3 OH278337 8.344 9.462 12.526 -0.2821 -0.1941 -0.2560 40588TIP3 H178338 8.362 9.399 12.596 0.8017 0.8848 0.4630 40588TIP3 H278339 8.262 9.431 12.487 -0.3650 -1.4036 0.8066 40589TIP3 OH278340 1.260 0.294 0.928 -0.0417 -0.2415 -0.1509 40589TIP3 H178341 1.253 0.203 0.958 -2.3892 -0.2270 -0.4970 40589TIP3 H278342 1.220 0.345 0.998 -0.3250 0.3520 -0.7418 40590TIP3 OH278343 8.424 4.981 0.032 0.2523 -0.0782 0.1853 40590TIP3 H178344 8.373 4.928 0.094 -1.1272 0.4628 -0.4389 40590TIP3 H278345 8.515 4.968 0.058 0.0682 -3.2240 -0.2633 40591TIP3 OH278346 11.103 0.116 10.750 0.4702 0.0607 -0.1445 40591TIP3 H178347 11.063 0.172 10.683 -0.7398 -0.6284 -0.0171 40591TIP3 H278348 11.049 0.129 10.828 0.5329 -0.8435 0.0533 40592TIP3 OH278349 3.655 2.959 1.717 0.5220 0.7685 0.3578 40592TIP3 H178350 3.593 3.005 1.773 0.0590 -0.1343 0.5962 40592TIP3 H278351 3.604 2.933 1.641 1.0746 1.7036 -0.3556 40593TIP3 OH278352 4.252 3.974 11.107 -0.3141 -0.3177 -0.3721 40593TIP3 H178353 4.286 4.044 11.163 0.2124 -0.6838 -0.2245 40593TIP3 H278354 4.157 3.982 11.115 -0.2530 -0.1794 0.3555 40594TIP3 OH278355 9.248 9.052 9.328 0.3018 -0.1043 -0.0331 40594TIP3 H178356 9.314 9.078 9.392 0.2912 0.9088 -0.4043 40594TIP3 H278357 9.191 8.991 9.374 -0.4539 1.5480 1.3386 40595TIP3 OH278358 3.433 6.450 2.969 0.4662 0.1801 -0.0455 40595TIP3 H178359 3.343 6.420 2.961 0.8836 -1.4875 0.9415 40595TIP3 H278360 3.443 6.473 3.062 0.9986 0.5379 -0.1825 40596TIP3 OH278361 6.397 7.086 12.417 -0.6900 0.3374 0.3880 40596TIP3 H178362 6.325 7.053 12.471 0.6433 -4.9051 -0.4279 40596TIP3 H278363 6.476 7.069 12.469 0.2966 -0.2398 -1.2096 40597TIP3 OH278364 1.147 0.254 9.567 0.0802 0.0828 -0.4981 40597TIP3 H178365 1.115 0.306 9.640 -5.1190 -3.6777 0.5076 40597TIP3 H278366 1.214 0.196 9.606 -0.7729 -0.1320 0.6919 40598TIP3 OH278367 1.483 9.617 0.336 0.1367 0.6702 -0.0744 40598TIP3 H178368 1.475 9.586 0.427 -1.4354 0.8366 -0.1311 40598TIP3 H278369 1.416 9.568 0.288 -0.2502 1.8583 -0.7846 40599TIP3 OH278370 4.514 1.773 2.761 0.3780 0.0851 0.2368 40599TIP3 H178371 4.515 1.860 2.801 3.8596 0.7564 -0.9543 40599TIP3 H278372 4.479 1.787 2.673 -1.7492 -0.3369 0.9518 40600TIP3 OH278373 6.675 8.634 9.089 0.0560 -0.1899 0.0372 40600TIP3 H178374 6.706 8.650 9.000 -0.9553 0.6700 -0.1790 40600TIP3 H278375 6.580 8.632 9.082 -0.0487 0.1455 1.1406 40601TIP3 OH278376 6.682 7.593 1.510 0.3184 -0.8718 0.4012 40601TIP3 H178377 6.706 7.676 1.552 -0.9622 -0.9043 1.2516 40601TIP3 H278378 6.705 7.605 1.418 0.5601 0.2619 0.5949 40602TIP3 OH278379 9.608 7.540 10.556 -0.1099 0.3480 -0.5216 40602TIP3 H178380 9.577 7.569 10.470 0.2221 -1.5303 -1.3187 40602TIP3 H278381 9.703 7.545 10.550 -0.0800 0.0251 -0.3338 40603TIP3 OH278382 4.797 1.805 3.696 0.6415 0.3478 0.5548 40603TIP3 H178383 4.873 1.779 3.644 0.2941 -1.9315 1.0746 40603TIP3 H278384 4.805 1.754 3.777 -0.7338 1.0789 1.1859 40604TIP3 OH278385 6.025 9.855 8.976 -0.1636 -0.4713 0.4195 40604TIP3 H178386 6.037 9.762 8.958 1.8114 -0.1073 -0.3888 40604TIP3 H278387 5.969 9.858 9.054 0.8989 -2.3646 1.3177 40605TIP3 OH278388 10.834 1.704 2.330 -0.2632 0.1122 0.3835 40605TIP3 H178389 10.893 1.643 2.286 -1.7197 -2.6428 1.9215 40605TIP3 H278390 10.848 1.687 2.423 -0.6181 2.3209 0.8735 40606TIP3 OH278391 0.107 6.413 10.703 -0.1910 -0.3590 -0.0779 40606TIP3 H178392 0.123 6.358 10.780 0.0701 0.3055 0.3532 40606TIP3 H278393 0.158 6.492 10.719 -1.0934 0.3035 -0.3584 40607TIP3 OH278394 11.905 9.572 0.791 -0.7106 -0.3193 0.7985 40607TIP3 H178395 11.858 9.635 0.736 0.0930 0.3241 0.8115 40607TIP3 H278396 11.911 9.493 0.737 -2.0506 -0.5275 0.9242 40608TIP3 OH278397 8.898 0.257 3.716 0.9637 -0.0468 0.6591 40608TIP3 H178398 8.936 0.173 3.691 -0.7585 -1.6878 3.0936 40608TIP3 H278399 8.968 0.301 3.764 1.1284 -1.2308 1.5521 40609TIP3 OH278400 3.309 7.095 12.612 -0.0298 -0.1296 0.1559 40609TIP3 H178401 3.305 7.170 12.672 -0.9344 1.1044 -1.3544 40609TIP3 H278402 3.360 7.127 12.538 0.5084 -1.4092 -0.0439 40610TIP3 OH278403 10.442 6.662 0.463 -0.7776 0.2078 -0.2413 40610TIP3 H178404 10.351 6.675 0.492 -0.8615 -1.6327 0.4322 40610TIP3 H278405 10.492 6.726 0.514 -1.5502 0.4308 0.2665 40611TIP3 OH278406 9.302 8.180 9.450 0.1380 -0.4563 -0.8697 40611TIP3 H178407 9.257 8.258 9.480 0.6754 -0.4981 0.0972 40611TIP3 H278408 9.334 8.139 9.531 -1.2218 -2.3529 -1.2218 40612TIP3 OH278409 10.343 0.706 0.617 0.2987 -0.1564 -0.0116 40612TIP3 H178410 10.418 0.652 0.592 -0.4275 -1.4587 0.5004 40612TIP3 H278411 10.370 0.796 0.597 1.7970 -0.6374 -0.2863 40613TIP3 OH278412 6.488 7.900 11.637 -0.6018 0.3175 -0.1304 40613TIP3 H178413 6.423 7.838 11.672 -0.4507 0.4381 0.3785 40613TIP3 H278414 6.572 7.856 11.651 -0.5720 0.1431 -0.8258 40614TIP3 OH278415 2.979 8.542 2.941 -0.0484 0.0939 0.1204 40614TIP3 H178416 3.025 8.625 2.955 0.2092 -0.0358 0.0479 40614TIP3 H278417 2.981 8.529 2.846 1.1087 -0.6704 0.2401 40615TIP3 OH278418 5.378 5.174 3.026 0.0040 -0.3141 -0.0882 40615TIP3 H178419 5.361 5.143 2.937 0.6047 -1.3283 0.1289 40615TIP3 H278420 5.319 5.122 3.081 -2.8846 2.6370 -0.1106 40616TIP3 OH278421 3.958 11.478 1.576 -0.0320 -0.2353 0.1472 40616TIP3 H178422 4.006 11.482 1.659 -0.2238 -0.0215 0.2487 40616TIP3 H278423 3.885 11.539 1.587 0.2770 0.2458 -0.3933 40617TIP3 OH278424 4.524 11.795 10.865 0.8588 0.0216 -0.1516 40617TIP3 H178425 4.446 11.838 10.902 0.5369 0.4256 -1.2513 40617TIP3 H278426 4.507 11.793 10.771 2.6852 1.1591 -0.5405 40618TIP3 OH278427 7.369 0.774 12.677 -0.6018 -0.5194 -0.3280 40618TIP3 H178428 7.338 0.745 12.763 0.6958 1.4585 0.8613 40618TIP3 H278429 7.445 0.718 12.659 -0.2521 -0.2434 0.2866 40619TIP3 OH278430 2.090 9.280 11.769 -0.2299 -0.0119 -0.0243 40619TIP3 H178431 2.042 9.256 11.848 -0.8209 0.0140 -0.3722 40619TIP3 H278432 2.182 9.267 11.792 -0.3685 0.3735 0.7996 40620TIP3 OH278433 8.838 3.262 9.653 -0.3923 -0.3758 -0.8914 40620TIP3 H178434 8.774 3.273 9.723 0.7328 -2.7770 0.6790 40620TIP3 H278435 8.792 3.209 9.587 0.0230 -2.6015 0.4937 40621TIP3 OH278436 8.569 11.433 3.568 -0.8181 0.2808 0.1674 40621TIP3 H178437 8.581 11.494 3.496 1.0832 1.9351 1.7452 40621TIP3 H278438 8.531 11.355 3.528 -1.5904 1.7974 -2.2495 40622TIP3 OH278439 8.416 11.786 10.723 -0.8043 0.2969 -0.0295 40622TIP3 H178440 8.333 11.743 10.701 -1.2725 1.4730 -0.6515 40622TIP3 H278441 8.399 11.827 10.808 -0.6027 -0.1071 0.2074 40623TIP3 OH278442 7.488 7.772 11.175 0.0380 -0.2318 -0.3363 40623TIP3 H178443 7.438 7.691 11.173 0.3423 -0.4135 -1.2045 40623TIP3 H278444 7.424 7.840 11.194 -0.5946 -0.4419 -1.5946 40624TIP3 OH278445 0.662 9.527 9.183 -0.4545 0.6098 -0.2987 40624TIP3 H178446 0.642 9.579 9.261 -1.3333 -0.6002 0.2976 40624TIP3 H278447 0.651 9.589 9.110 0.0048 1.6485 0.4844 40625TIP3 OH278448 2.377 1.959 9.617 -0.0424 -0.3461 -0.7579 40625TIP3 H178449 2.391 1.941 9.710 0.2943 -1.5619 -1.0232 40625TIP3 H278450 2.293 1.917 9.597 -1.9148 2.8421 -0.2677 40626TIP3 OH278451 6.388 5.771 3.553 0.0879 0.3067 0.6067 40626TIP3 H178452 6.414 5.812 3.470 -0.7867 2.8841 1.5127 40626TIP3 H278453 6.429 5.824 3.620 -2.1964 0.5904 1.8957 40627TIP3 OH278454 5.888 1.151 1.433 0.1857 0.2688 0.1923 40627TIP3 H178455 5.855 1.126 1.519 0.6669 0.4271 0.4281 40627TIP3 H278456 5.817 1.203 1.394 -0.5559 -0.8761 -0.0377 40628TIP3 OH278457 8.706 11.711 11.281 -0.5462 0.2595 0.4060 40628TIP3 H178458 8.776 11.679 11.225 0.0568 -1.0455 1.8380 40628TIP3 H278459 8.735 11.797 11.310 -1.9414 2.0763 -3.0683 40629TIP3 OH278460 6.240 3.407 12.556 0.1353 0.3609 -0.2326 40629TIP3 H178461 6.331 3.406 12.526 0.3378 1.3685 0.3119 40629TIP3 H278462 6.191 3.444 12.482 0.5727 2.4370 0.4542 40630TIP3 OH278463 0.058 0.146 10.200 0.3138 -0.0282 -0.3986 40630TIP3 H178464 0.012 0.064 10.180 -0.3405 0.1039 0.5095 40630TIP3 H278465 0.142 0.117 10.236 -0.3265 -0.3311 0.8881 40631TIP3 OH278466 5.051 10.691 2.890 0.2573 -0.2651 -0.5291 40631TIP3 H178467 5.017 10.773 2.854 0.6525 -0.6614 -1.8887 40631TIP3 H278468 5.138 10.713 2.922 -0.2864 0.2038 0.6971 40632TIP3 OH278469 9.837 11.368 2.158 -0.2205 0.4075 0.6410 40632TIP3 H178470 9.755 11.412 2.136 -1.0309 -0.6715 1.3742 40632TIP3 H278471 9.843 11.373 2.253 0.2797 -0.0049 0.6414 40633TIP3 OH278472 10.883 3.783 0.537 0.8281 0.3291 -0.2086 40633TIP3 H178473 10.964 3.734 0.520 0.1047 -1.1073 0.2751 40633TIP3 H278474 10.891 3.812 0.628 0.3151 -0.8614 0.2409 40634TIP3 OH278475 5.374 1.331 12.534 -0.3776 -0.5229 0.6099 40634TIP3 H178476 5.280 1.347 12.531 0.0071 2.2698 -0.0660 40634TIP3 H278477 5.408 1.399 12.593 1.1683 -1.8543 1.3187 40635TIP3 OH278478 1.427 1.573 11.669 -0.4315 -0.3855 0.4395 40635TIP3 H178479 1.353 1.588 11.728 -0.6138 -0.1517 0.1575 40635TIP3 H278480 1.492 1.527 11.722 -0.9299 -0.9329 0.5816 40636TIP3 OH278481 9.482 5.565 2.893 0.4824 -0.0673 -0.1130 40636TIP3 H178482 9.448 5.611 2.816 -0.5253 0.7714 0.7908 40636TIP3 H278483 9.404 5.535 2.939 0.9445 1.0657 1.5243 40637TIP3 OH278484 9.392 4.552 0.618 0.0003 -1.2373 0.0390 40637TIP3 H178485 9.338 4.616 0.664 -0.2596 -0.8200 -0.8186 40637TIP3 H278486 9.478 4.559 0.659 -0.1982 -0.8148 0.3910 40638TIP3 OH278487 0.893 8.907 8.761 -0.6438 0.5881 -0.1504 40638TIP3 H178488 0.805 8.919 8.726 -1.3504 1.0071 1.6446 40638TIP3 H278489 0.940 8.861 8.692 -2.9604 -1.8998 -0.2800 40639TIP3 OH278490 11.098 4.006 2.461 -0.3556 -0.0318 -0.1623 40639TIP3 H178491 11.193 4.014 2.455 -0.4543 0.4637 -1.2593 40639TIP3 H278492 11.073 3.944 2.393 -0.6795 -1.5374 1.2601 40640TIP3 OH278493 2.808 0.568 2.836 0.0258 0.2099 -0.3372 40640TIP3 H178494 2.799 0.661 2.856 0.2946 -0.1245 1.5045 40640TIP3 H278495 2.726 0.528 2.864 0.3559 -0.2604 -0.0024 40641TIP3 OH278496 0.822 7.777 4.155 0.1541 0.3146 -0.2550 40641TIP3 H178497 0.789 7.801 4.241 -0.5744 -2.8045 0.4720 40641TIP3 H278498 0.878 7.700 4.172 0.4859 -0.0031 -2.4900 40642TIP3 OH278499 0.203 7.741 12.088 0.2719 0.7346 -0.1828 40642TIP3 H178500 0.170 7.743 12.178 1.2676 -0.2114 0.2264 40642TIP3 H278501 0.294 7.715 12.097 0.7089 1.7457 -1.3955 40643TIP3 OH278502 7.597 8.123 0.979 -0.1210 0.1648 -0.1425 40643TIP3 H178503 7.675 8.176 0.961 0.0408 -0.3430 -1.0061 40643TIP3 H278504 7.625 8.062 1.047 0.5741 -0.7054 -1.1683 40644TIP3 OH278505 0.827 1.607 11.963 0.3450 -0.2293 -0.1293 40644TIP3 H178506 0.814 1.675 12.030 0.7537 -0.9416 0.6954 40644TIP3 H278507 0.772 1.535 11.991 1.2238 -0.8850 -0.0487 40645TIP3 OH278508 1.531 4.594 4.152 -0.0013 0.0123 -0.5209 40645TIP3 H178509 1.549 4.683 4.181 0.3912 -0.2804 0.1478 40645TIP3 H278510 1.449 4.570 4.195 0.2880 -0.2171 -0.0860 40646TIP3 OH278511 10.695 11.788 2.727 -0.8525 -0.1524 -0.1228 40646TIP3 H178512 10.748 11.864 2.750 -2.2642 0.8079 0.0447 40646TIP3 H278513 10.730 11.717 2.781 1.5869 -0.1005 -1.4729 40647TIP3 OH278514 8.040 8.587 1.533 -0.2080 0.2066 -0.2463 40647TIP3 H178515 8.014 8.497 1.513 2.2140 -0.7492 0.5297 40647TIP3 H278516 8.135 8.584 1.538 -0.1324 2.4292 1.6445 40648TIP3 OH278517 8.099 7.927 8.935 -0.6660 0.2550 0.4442 40648TIP3 H178518 8.065 7.882 9.013 -1.5365 0.1760 0.0293 40648TIP3 H278519 8.029 7.920 8.871 0.0011 0.4205 -0.3190 40649TIP3 OH278520 8.931 2.687 10.815 0.3653 0.2187 -0.7432 40649TIP3 H178521 8.926 2.734 10.732 -0.2115 -0.0151 -0.8488 40649TIP3 H278522 9.003 2.728 10.862 -0.1667 1.2662 -0.8062 40650TIP3 OH278523 5.867 9.768 3.396 0.0418 0.1276 -1.1759 40650TIP3 H178524 5.826 9.855 3.394 0.2209 0.2039 -2.0821 40650TIP3 H278525 5.928 9.769 3.321 -0.1217 -0.8612 -1.3302 40651TIP3 OH278526 0.495 6.151 9.460 0.3262 0.1702 -0.3001 40651TIP3 H178527 0.466 6.114 9.376 1.3643 -1.1909 -0.0756 40651TIP3 H278528 0.419 6.201 9.491 -0.2411 0.2888 -1.8089 40652TIP3 OH278529 10.718 4.127 10.128 0.2827 0.4581 0.2839 40652TIP3 H178530 10.739 4.158 10.040 -3.1721 1.9730 -0.1773 40652TIP3 H278531 10.700 4.207 10.178 1.8059 -0.3840 2.3302 40653TIP3 OH278532 9.897 4.855 11.838 0.6553 -0.4707 -0.0479 40653TIP3 H178533 9.824 4.805 11.800 0.2118 1.9259 -2.6323 40653TIP3 H278534 9.973 4.829 11.787 1.0526 -0.6917 0.6336 40654TIP3 OH278535 2.274 6.058 4.238 -0.2634 0.0140 0.0156 40654TIP3 H178536 2.344 6.100 4.287 0.8102 -0.0635 -1.3793 40654TIP3 H278537 2.235 6.129 4.187 0.6417 -0.3721 -1.2846 40655TIP3 OH278538 10.379 0.461 10.586 -0.2753 0.6525 0.2125 40655TIP3 H178539 10.383 0.378 10.539 0.8079 0.9756 -0.2940 40655TIP3 H278540 10.303 0.452 10.643 0.1101 -0.8918 0.5387 40656TIP3 OH278541 0.173 5.642 4.250 0.0240 -0.0569 -0.1553 40656TIP3 H178542 0.154 5.712 4.312 -0.3896 -0.0379 -0.3025 40656TIP3 H278543 0.185 5.565 4.304 -1.3555 -0.2581 -0.1078 40657TIP3 OH278544 9.514 7.533 4.628 -0.3939 -0.2154 0.1841 40657TIP3 H178545 9.538 7.559 4.717 -0.2048 -1.4547 0.5070 40657TIP3 H278546 9.491 7.615 4.585 0.9365 0.5771 0.9290 40658TIP3 OH278547 8.400 5.438 10.135 -0.0377 -0.1680 -0.7657 40658TIP3 H178548 8.324 5.391 10.170 0.8162 -0.4351 0.8194 40658TIP3 H278549 8.413 5.401 10.047 -1.0229 -0.9336 -0.6030 40659TIP3 OH278550 1.808 1.460 3.137 0.1221 0.1848 -0.3134 40659TIP3 H178551 1.727 1.486 3.182 -0.7885 -0.9688 -1.2129 40659TIP3 H278552 1.818 1.526 3.068 0.4620 0.8534 0.3656 40660TIP3 OH278553 0.900 0.258 10.952 -0.5696 -0.7082 -0.4511 40660TIP3 H178554 0.850 0.186 10.914 -1.2764 -0.8087 0.6376 40660TIP3 H278555 0.956 0.217 11.017 -0.7678 -0.3122 -0.0282 40661TIP3 OH278556 9.360 4.842 10.562 -0.3355 -0.2334 -0.1699 40661TIP3 H178557 9.369 4.801 10.476 -0.8483 -2.8064 0.9070 40661TIP3 H278558 9.411 4.786 10.620 1.4025 2.3920 1.0010 40662TIP3 OH278559 9.392 9.634 11.222 -0.3898 0.0585 0.5079 40662TIP3 H178560 9.384 9.719 11.179 -0.6706 -1.0333 -1.7557 40662TIP3 H278561 9.479 9.603 11.199 -1.0069 -1.0933 -0.4177 40663TIP3 OH278562 0.351 7.064 9.446 0.2167 -0.8901 -0.3738 40663TIP3 H178563 0.435 7.046 9.488 0.4132 -1.8469 -1.1554 40663TIP3 H278564 0.371 7.067 9.352 -0.3806 0.3281 -0.4878 40664TIP3 OH278565 0.129 1.606 9.113 -0.4287 -0.1158 -0.0974 40664TIP3 H178566 0.184 1.650 9.048 -0.1183 1.6650 1.2851 40664TIP3 H278567 0.115 1.518 9.077 0.9857 0.2961 -1.8098 40665TIP3 OH278568 3.583 7.347 3.533 -0.3747 0.3343 0.1143 40665TIP3 H178569 3.541 7.342 3.447 -0.6618 0.3575 0.2525 40665TIP3 H278570 3.512 7.371 3.593 -0.2284 0.0664 0.3965 40666TIP3 OH278571 2.490 10.792 12.925 0.2084 -0.0682 0.9886 40666TIP3 H178572 2.450 10.705 12.917 1.7514 -0.9218 2.1213 40666TIP3 H278573 2.447 10.844 12.856 -0.4345 -1.8218 -0.0082 40667TIP3 OH278574 1.987 3.904 9.671 0.3570 0.1033 -0.1549 40667TIP3 H178575 1.899 3.908 9.710 0.4476 -0.1797 0.0812 40667TIP3 H278576 1.972 3.896 9.577 0.1280 -0.4912 -0.0680 40668TIP3 OH278577 5.841 9.160 12.831 0.5592 0.6673 -0.0388 40668TIP3 H178578 5.784 9.101 12.880 0.3905 0.5569 -0.3632 40668TIP3 H278579 5.823 9.247 12.868 2.1685 0.2963 1.7199 40669TIP3 OH278580 3.738 7.714 11.388 -0.5430 -0.2412 0.2258 40669TIP3 H178581 3.775 7.731 11.474 0.8975 -0.0657 -0.3878 40669TIP3 H278582 3.790 7.769 11.328 -1.6140 -0.2312 -0.7325 40670TIP3 OH278583 3.356 7.893 8.817 0.1623 -0.2207 -0.3688 40670TIP3 H178584 3.426 7.836 8.784 0.1782 0.1605 -0.9990 40670TIP3 H278585 3.367 7.975 8.769 -1.5192 -0.5796 -1.4607 40671TIP3 OH278586 0.883 6.491 0.485 0.0606 -0.4303 0.1639 40671TIP3 H178587 0.827 6.464 0.558 0.6337 -1.1851 0.3341 40671TIP3 H278588 0.825 6.541 0.428 -0.3698 0.2721 1.1872 40672TIP3 OH278589 1.453 4.224 11.112 -0.0863 0.2230 0.2314 40672TIP3 H178590 1.501 4.142 11.099 0.8033 0.5490 1.2748 40672TIP3 H278591 1.361 4.201 11.098 0.1375 -0.9854 0.6323 40673TIP3 OH278592 0.798 11.658 0.990 -0.0814 -0.2266 -0.0100 40673TIP3 H178593 0.736 11.647 0.918 0.1891 -0.9486 -0.1468 40673TIP3 H278594 0.862 11.588 0.977 -0.0548 -0.4014 0.9636 40674TIP3 OH278595 2.604 6.652 10.806 0.1778 0.2400 -0.0087 40674TIP3 H178596 2.533 6.713 10.786 -1.0817 -0.7872 1.1398 40674TIP3 H278597 2.617 6.660 10.901 2.1590 0.9436 -0.2760 40675TIP3 OH278598 7.630 8.121 4.725 0.0671 0.2514 0.7128 40675TIP3 H178599 7.639 8.215 4.737 -0.0060 0.3811 -0.2278 40675TIP3 H278600 7.535 8.106 4.726 0.0348 0.3399 -0.2059 40676TIP3 OH278601 2.996 4.417 10.683 0.0666 -0.3152 -0.3033 40676TIP3 H178602 2.965 4.374 10.603 0.9386 -2.2635 0.3431 40676TIP3 H278603 3.018 4.345 10.742 1.5324 1.0319 0.8920 40677TIP3 OH278604 5.066 6.794 3.573 0.3106 -0.3053 0.5645 40677TIP3 H178605 5.026 6.837 3.648 3.8827 -1.2795 3.3335 40677TIP3 H278606 5.040 6.702 3.582 2.9163 -0.9744 2.4722 40678TIP3 OH278607 6.711 3.730 3.214 -0.4743 0.5470 0.2805 40678TIP3 H178608 6.780 3.698 3.158 0.6746 2.0521 0.7634 40678TIP3 H278609 6.729 3.691 3.300 -1.9675 -1.3894 -0.2123 40679TIP3 OH278610 8.712 10.343 2.857 -0.6537 0.0907 -0.1485 40679TIP3 H178611 8.661 10.361 2.936 0.0179 0.7851 0.1400 40679TIP3 H278612 8.716 10.427 2.811 0.5909 0.1610 0.0630 40680TIP3 OH278613 3.788 11.323 0.185 0.6128 0.0080 -0.2164 40680TIP3 H178614 3.751 11.407 0.212 0.4008 0.0146 -0.5236 40680TIP3 H278615 3.782 11.324 0.090 1.4159 0.0168 -0.2712 40681TIP3 OH278616 1.557 7.965 1.246 0.2216 0.4429 0.5675 40681TIP3 H178617 1.611 8.022 1.192 -1.2492 1.8196 0.4962 40681TIP3 H278618 1.494 7.927 1.185 0.9786 -1.0615 0.6684 40682TIP3 OH278619 4.701 8.891 4.033 0.2606 0.0819 0.3444 40682TIP3 H178620 4.710 8.946 4.111 -0.9472 -0.4386 0.8749 40682TIP3 H278621 4.668 8.808 4.066 -0.1586 -0.1916 -0.7218 40683TIP3 OH278622 10.469 4.211 3.347 0.1279 -0.5834 0.3425 40683TIP3 H178623 10.515 4.186 3.428 -1.4167 -1.0824 1.1056 40683TIP3 H278624 10.377 4.214 3.372 -0.1986 1.4350 -0.8687 40684TIP3 OH278625 1.974 11.030 10.764 0.2102 -0.3486 -0.2470 40684TIP3 H178626 1.906 11.016 10.698 0.8200 -0.2168 -0.9164 40684TIP3 H278627 1.942 10.984 10.842 -0.6822 -0.2072 -0.5254 40685TIP3 OH278628 6.229 0.956 2.675 -0.6285 -0.4866 0.2655 40685TIP3 H178629 6.283 1.033 2.656 0.1655 -1.2773 -0.7520 40685TIP3 H278630 6.292 0.885 2.688 -1.3123 -0.8339 1.9632 40686TIP3 OH278631 3.355 0.513 9.853 -0.8451 -0.1279 0.3388 40686TIP3 H178632 3.363 0.420 9.875 -0.5085 0.2328 1.8566 40686TIP3 H278633 3.304 0.514 9.772 -1.8353 -1.5958 0.8981 40687TIP3 OH278634 6.806 1.337 3.053 0.0919 -0.0356 -0.2053 40687TIP3 H178635 6.887 1.338 3.001 1.3888 0.2057 1.7132 40687TIP3 H278636 6.793 1.245 3.074 0.7247 0.0656 0.6976 40688TIP3 OH278637 0.020 4.537 2.307 0.1112 -0.2596 0.2412 40688TIP3 H178638 0.051 4.626 2.318 1.1682 -0.5847 -0.0334 40688TIP3 H278639 0.006 4.505 2.397 -1.1252 0.4579 0.3223 40689TIP3 OH278640 6.629 7.416 9.726 0.3934 -0.4020 -0.5290 40689TIP3 H178641 6.697 7.400 9.792 -0.8689 -0.1862 0.8894 40689TIP3 H278642 6.663 7.374 9.647 0.5455 -3.6767 1.0924 40690TIP3 OH278643 10.192 0.322 1.951 0.4577 0.4836 -0.1433 40690TIP3 H178644 10.166 0.332 1.859 -1.7528 1.7846 0.5639 40690TIP3 H278645 10.115 0.285 1.994 1.6773 -0.7369 1.1187 40691TIP3 OH278646 1.774 6.821 12.845 0.5198 -1.3193 -0.4139 40691TIP3 H178647 1.868 6.817 12.829 0.6089 -0.0722 -0.2950 40691TIP3 H278648 1.735 6.818 12.758 0.7784 0.0958 -0.6102 40692TIP3 OH278649 4.030 7.643 11.107 -0.0241 -0.2054 -0.0150 40692TIP3 H178650 4.087 7.703 11.157 -1.1613 0.3503 0.6525 40692TIP3 H278651 3.989 7.699 11.041 0.0179 -0.5506 -0.3316 40693TIP3 OH278652 7.513 8.363 0.169 -0.0681 -0.1189 -0.1251 40693TIP3 H178653 7.521 8.452 0.205 -0.3036 0.4508 -1.4168 40693TIP3 H278654 7.426 8.361 0.129 0.5355 -0.3736 -1.4959 40694TIP3 OH278655 2.315 5.215 9.007 -0.2464 0.4927 0.2147 40694TIP3 H178656 2.251 5.147 8.984 -0.5851 0.6347 0.7148 40694TIP3 H278657 2.273 5.297 8.981 0.3439 0.4893 -0.7892 40695TIP3 OH278658 8.898 1.054 8.517 0.0471 -0.2379 0.2057 40695TIP3 H178659 8.824 1.114 8.511 -0.8888 -1.4033 -0.3159 40695TIP3 H278660 8.961 1.088 8.453 -0.7553 -0.1971 -0.5888 40696TIP3 OH278661 11.596 5.027 12.786 -0.2675 0.6397 0.8938 40696TIP3 H178662 11.662 5.047 12.720 1.1106 0.2713 2.1080 40696TIP3 H278663 11.520 4.998 12.736 0.6073 0.6970 -0.5303 40697TIP3 OH278664 2.183 1.989 0.530 0.3805 -0.3062 0.1499 40697TIP3 H178665 2.154 2.056 0.592 -1.1702 -0.5579 -0.2616 40697TIP3 H278666 2.174 1.907 0.578 0.3109 -0.4014 -0.0252 40698TIP3 OH278667 8.460 10.857 4.711 -0.1846 -0.4712 0.5992 40698TIP3 H178668 8.444 10.783 4.653 0.0983 -0.0437 -0.0292 40698TIP3 H278669 8.374 10.899 4.721 -0.1701 -0.3469 0.2105 40699TIP3 OH278670 5.896 5.754 12.549 -0.0113 0.6463 0.3814 40699TIP3 H178671 5.971 5.808 12.573 0.1959 0.7360 -0.4424 40699TIP3 H278672 5.879 5.776 12.457 0.4644 -1.1040 -0.1768 40700TIP3 OH278673 2.051 11.876 9.498 -0.0410 0.1227 0.3573 40700TIP3 H178674 2.129 11.833 9.463 -0.0630 -0.1790 0.6770 40700TIP3 H278675 2.050 11.852 9.591 -0.5029 0.1457 0.3599 40701TIP3 OH278676 4.081 1.947 3.736 -0.1230 -0.2469 0.2527 40701TIP3 H178677 4.114 2.028 3.695 1.2503 0.2290 2.1397 40701TIP3 H278678 3.992 1.969 3.763 0.5396 1.0303 1.5794 40702TIP3 OH278679 11.098 3.625 8.522 0.0006 -0.4123 -0.2461 40702TIP3 H178680 11.026 3.681 8.552 -0.0252 -1.2378 1.3242 40702TIP3 H278681 11.176 3.679 8.532 -0.2156 -0.0641 -0.4130 40703TIP3 OH278682 5.412 0.575 1.499 0.0020 -0.3497 -0.7223 40703TIP3 H178683 5.397 0.490 1.458 -0.9438 0.3392 -1.8369 40703TIP3 H278684 5.461 0.625 1.434 2.0404 -0.5443 0.5556 40704TIP3 OH278685 1.436 7.659 12.782 -0.1548 -0.3753 0.3303 40704TIP3 H178686 1.383 7.582 12.759 0.5042 -0.3635 -1.3494 40704TIP3 H278687 1.520 7.623 12.810 0.4478 -0.2840 -1.2621 40705TIP3 OH278688 8.349 2.282 1.173 -0.0341 0.1568 0.3200 40705TIP3 H178689 8.396 2.303 1.254 -0.5920 1.1970 0.3981 40705TIP3 H278690 8.415 2.240 1.117 0.4307 -0.3050 1.2038 40706TIP3 OH278691 0.606 5.634 11.678 -0.3516 0.1114 -0.1870 40706TIP3 H178692 0.613 5.539 11.665 0.9841 0.1817 -0.1781 40706TIP3 H278693 0.597 5.645 11.773 -0.4380 -0.0021 -0.1814 40707TIP3 OH278694 10.173 9.171 12.999 -0.5141 -0.1180 0.8122 40707TIP3 H178695 10.181 9.226 13.076 0.0691 0.2005 0.5344 40707TIP3 H278696 10.260 9.175 12.958 -0.8834 -0.0931 0.0190 40708TIP3 OH278697 8.675 3.416 10.925 -0.3469 0.1273 -0.3134 40708TIP3 H178698 8.587 3.407 10.888 0.1924 0.0110 -1.6404 40708TIP3 H278699 8.722 3.473 10.864 0.1733 1.1397 0.9954 40709TIP3 OH278700 0.200 10.886 12.761 0.2945 0.2841 0.5308 40709TIP3 H178701 0.145 10.942 12.706 -3.3163 -2.5965 0.7918 40709TIP3 H278702 0.184 10.798 12.729 2.1084 -1.0574 2.9755 40710TIP3 OH278703 1.841 10.784 10.644 -0.2692 -0.2141 -0.3679 40710TIP3 H178704 1.871 10.831 10.566 2.1233 -0.4373 0.3459 40710TIP3 H278705 1.885 10.700 10.640 2.0726 0.7064 2.4626 40711TIP3 OH278706 3.112 3.688 1.557 0.1673 0.4861 0.2452 40711TIP3 H178707 3.191 3.725 1.595 1.5738 -1.7498 -0.2672 40711TIP3 H278708 3.089 3.616 1.616 -0.4132 -0.0231 -0.5820 40712TIP3 OH278709 6.506 9.995 3.399 -0.2126 0.3520 0.1616 40712TIP3 H178710 6.468 9.908 3.409 -0.0984 0.4701 1.9977 40712TIP3 H278711 6.472 10.045 3.473 1.7273 1.1199 0.5927 40713TIP3 OH278712 3.530 5.712 3.802 0.3705 -0.1489 0.2438 40713TIP3 H178713 3.579 5.726 3.721 0.4318 -0.8184 0.1544 40713TIP3 H278714 3.572 5.768 3.867 -0.1625 0.9868 -0.3711 40714TIP3 OH278715 7.229 6.050 11.556 -0.2403 -0.0287 0.3111 40714TIP3 H178716 7.198 6.105 11.627 -1.4382 0.3244 -0.4608 40714TIP3 H278717 7.196 5.962 11.576 0.8619 -0.2994 1.0443 40715TIP3 OH278718 2.012 11.555 10.502 0.1984 0.2348 0.3664 40715TIP3 H178719 2.093 11.603 10.483 1.2426 -1.6581 -0.1821 40715TIP3 H278720 1.944 11.603 10.454 0.8890 2.0306 1.0800 40716TIP3 OH278721 7.751 0.267 2.376 0.2041 0.5937 -0.5905 40716TIP3 H178722 7.797 0.350 2.383 1.6004 -0.0297 -1.7622 40716TIP3 H278723 7.675 0.286 2.321 0.7457 1.0234 -1.2048 40717TIP3 OH278724 5.783 3.050 8.543 0.2916 -0.5199 -0.0105 40717TIP3 H178725 5.769 3.144 8.532 0.5803 -0.1791 2.2012 40717TIP3 H278726 5.710 3.020 8.598 -0.7240 -1.9723 -1.9751 40718TIP3 OH278727 4.946 7.256 1.740 0.8068 -0.0071 -0.5643 40718TIP3 H178728 4.868 7.312 1.737 0.1268 -0.7201 1.7725 40718TIP3 H278729 5.014 7.312 1.778 0.6935 -0.1669 -0.1261 40719TIP3 OH278730 7.820 1.101 4.156 0.1134 0.4658 0.0225 40719TIP3 H178731 7.747 1.052 4.117 1.0432 0.5233 -1.9282 40719TIP3 H278732 7.789 1.191 4.161 -0.5483 0.2004 0.8184 40720TIP3 OH278733 5.848 6.460 11.044 0.2499 0.4800 -0.1804 40720TIP3 H178734 5.883 6.428 10.961 -0.2097 -0.1017 -0.1596 40720TIP3 H278735 5.897 6.412 11.111 -1.6666 -1.6147 -0.1608 40721TIP3 OH278736 7.585 10.470 1.940 0.1860 0.5537 0.1644 40721TIP3 H178737 7.680 10.458 1.943 0.3358 1.4898 -0.3241 40721TIP3 H278738 7.553 10.427 2.019 0.9013 -0.6544 -0.1773 40722TIP3 OH278739 1.547 6.098 4.616 -0.0175 0.2904 0.1703 40722TIP3 H178740 1.475 6.036 4.632 0.7062 -0.5634 0.2204 40722TIP3 H278741 1.623 6.042 4.599 0.5558 1.1808 -0.2550 40723TIP3 OH278742 1.079 4.329 8.768 -0.4897 0.0412 -0.0120 40723TIP3 H178743 1.087 4.401 8.830 -1.9890 -0.2024 0.5150 40723TIP3 H278744 1.105 4.366 8.684 -0.6983 1.0288 0.3533 40724TIP3 OH278745 4.457 8.880 12.136 0.2053 -0.0615 0.4457 40724TIP3 H178746 4.458 8.967 12.096 0.1490 -0.2161 0.1022 40724TIP3 H278747 4.365 8.859 12.147 0.1865 -0.5809 -0.5943 40725TIP3 OH278748 5.891 0.625 10.823 -0.3134 0.6406 0.0123 40725TIP3 H178749 5.872 0.535 10.847 0.8655 0.3495 -0.1032 40725TIP3 H278750 5.935 0.619 10.738 1.5181 1.1565 0.8765 40726TIP3 OH278751 0.213 11.349 3.438 -0.0484 -0.3523 -1.1171 40726TIP3 H178752 0.299 11.312 3.461 -0.6607 -0.8619 0.5093 40726TIP3 H278753 0.190 11.402 3.514 0.2373 2.4777 -2.8647 40727TIP3 OH278754 5.074 6.595 8.980 -0.3853 0.3253 0.1109 40727TIP3 H178755 5.057 6.509 8.942 0.8546 0.0308 0.1710 40727TIP3 H278756 5.160 6.619 8.946 0.9144 -0.0608 2.8711 40728TIP3 OH278757 8.007 11.636 10.395 0.1425 -0.6520 0.1117 40728TIP3 H178758 7.914 11.658 10.394 -0.0994 -1.5829 1.1179 40728TIP3 H278759 8.011 11.545 10.366 0.7154 -0.6825 0.2749 40729TIP3 OH278760 7.885 9.330 10.081 -0.1809 0.2817 0.5318 40729TIP3 H178761 7.798 9.299 10.105 -0.7322 1.4648 0.1536 40729TIP3 H278762 7.875 9.425 10.073 1.2444 0.4907 0.9026 40730TIP3 OH278763 3.254 9.894 10.558 -0.0254 -0.3401 0.2843 40730TIP3 H178764 3.265 9.820 10.617 -1.4901 -0.2641 0.6904 40730TIP3 H278765 3.327 9.887 10.496 0.5319 -1.4183 1.0429 40731TIP3 OH278766 1.405 7.863 12.960 0.0240 -0.0598 0.1873 40731TIP3 H178767 1.401 7.807 12.882 0.0491 1.5742 -1.0332 40731TIP3 H278768 1.454 7.811 13.024 0.3993 -1.2688 -1.0291 40732TIP3 OH278769 9.785 10.799 11.789 0.0055 0.1853 0.2259 40732TIP3 H178770 9.708 10.776 11.737 -0.0533 0.9904 -0.0505 40732TIP3 H278771 9.822 10.714 11.815 -1.2316 -0.2058 0.7664 40733TIP3 OH278772 3.600 8.660 2.632 -0.1429 0.6129 0.2524 40733TIP3 H178773 3.555 8.735 2.595 -0.3632 0.5827 0.4597 40733TIP3 H278774 3.549 8.584 2.603 1.0721 0.3850 -1.4688 40734TIP3 OH278775 3.763 5.275 0.068 0.5528 -0.0659 -0.4317 40734TIP3 H178776 3.690 5.214 0.079 -0.3907 0.7364 -1.9222 40734TIP3 H278777 3.833 5.238 0.122 -0.4888 -1.6210 -0.0713 40735TIP3 OH278778 1.778 2.634 9.906 -0.1480 0.2361 -0.3210 40735TIP3 H178779 1.685 2.630 9.927 -0.1733 -0.5373 -0.5679 40735TIP3 H278780 1.822 2.595 9.982 -0.1669 -1.4203 -1.1206 40736TIP3 OH278781 8.108 4.070 3.647 0.6192 -0.0921 -0.2689 40736TIP3 H178782 8.060 4.121 3.711 0.8396 0.7489 -0.7607 40736TIP3 H278783 8.182 4.034 3.696 -0.0587 -0.7285 0.2974 40737TIP3 OH278784 2.323 5.720 1.233 -0.6333 0.2583 -0.0831 40737TIP3 H178785 2.387 5.704 1.303 -1.2206 -1.5448 0.0925 40737TIP3 H278786 2.297 5.811 1.245 0.5016 0.4629 1.0187 40738TIP3 OH278787 0.562 6.231 0.434 -0.2809 0.0362 -0.2546 40738TIP3 H178788 0.535 6.185 0.355 0.5102 -1.5688 0.3635 40738TIP3 H278789 0.620 6.170 0.479 -0.8432 0.8335 1.6643 40739TIP3 OH278790 4.053 8.045 10.384 -0.1627 0.2483 0.4731 40739TIP3 H178791 4.023 7.989 10.312 0.1514 -0.4393 0.8613 40739TIP3 H278792 4.011 8.008 10.461 1.7943 -0.8915 1.0710 40740TIP3 OH278793 2.795 2.265 8.017 -0.5148 -0.2309 0.1457 40740TIP3 H178794 2.718 2.295 7.969 -0.4876 -0.7182 -0.2069 40740TIP3 H278795 2.859 2.335 8.008 -0.8053 0.0398 0.1778 40741TIP3 OH278796 6.659 6.813 9.407 0.1171 0.4023 0.1410 40741TIP3 H178797 6.576 6.774 9.433 -0.7071 1.5723 -0.6401 40741TIP3 H278798 6.664 6.894 9.457 1.9617 -0.7449 1.9886 40742TIP3 OH278799 3.956 0.023 10.285 -0.2604 -0.2086 -0.1200 40742TIP3 H178800 4.014 0.063 10.349 0.9497 1.2227 -2.0030 40742TIP3 H278801 3.970 -0.071 10.295 0.4445 0.0203 1.1972 40743TIP3 OH278802 3.809 7.464 4.185 -0.3208 0.0025 0.0750 40743TIP3 H178803 3.737 7.414 4.223 0.1709 -1.0055 -0.2796 40743TIP3 H278804 3.888 7.418 4.214 0.1537 0.6335 -0.1808 40744TIP3 OH278805 4.290 4.555 11.570 0.2497 0.3740 0.6389 40744TIP3 H178806 4.221 4.617 11.547 2.0823 2.2519 -0.0847 40744TIP3 H278807 4.329 4.590 11.649 -1.0292 -1.9374 2.4301 40745TIP3 OH278808 4.516 4.608 4.451 -0.8784 0.0437 0.1735 40745TIP3 H178809 4.465 4.674 4.497 -0.9657 -0.4426 0.7977 40745TIP3 H278810 4.528 4.538 4.515 -2.0648 -1.2068 -0.9049 40746TIP3 OH278811 7.613 6.719 11.277 -0.2581 -0.1322 0.6295 40746TIP3 H178812 7.519 6.727 11.289 -0.2034 2.5613 0.0420 40746TIP3 H278813 7.624 6.648 11.214 -2.0130 0.4667 -0.4149 40747TIP3 OH278814 8.900 11.198 10.468 0.3195 -0.0380 0.4458 40747TIP3 H178815 8.960 11.141 10.515 -0.5367 0.0522 1.7040 40747TIP3 H278816 8.847 11.138 10.415 -0.1191 -0.3740 1.2407 40748TIP3 OH278817 2.644 10.115 8.313 0.1449 -0.2731 0.7388 40748TIP3 H178818 2.680 10.202 8.332 0.0008 0.2173 -1.0438 40748TIP3 H278819 2.550 10.129 8.302 0.2554 -0.3994 -0.6614 40749TIP3 OH278820 3.062 9.578 9.756 0.1650 -0.1750 0.0972 40749TIP3 H178821 3.062 9.627 9.838 -0.9826 0.4802 -0.2847 40749TIP3 H278822 2.999 9.623 9.700 -0.3246 -1.5973 -0.5571 40750TIP3 OH278823 6.630 10.640 3.827 -0.0519 -0.0648 -0.0084 40750TIP3 H178824 6.675 10.567 3.784 0.7825 0.7130 -0.4854 40750TIP3 H278825 6.669 10.718 3.789 -1.0590 0.6416 0.3663 40751TIP3 OH278826 3.416 7.759 2.883 -0.1043 -0.0604 -0.1271 40751TIP3 H178827 3.502 7.727 2.908 0.5968 0.9912 -1.0994 40751TIP3 H278828 3.363 7.680 2.874 0.7494 -0.7214 0.4624 40752TIP3 OH278829 11.656 3.856 0.414 0.4829 -0.5015 -0.3312 40752TIP3 H178830 11.716 3.908 0.361 2.0596 -1.5620 0.3360 40752TIP3 H278831 11.663 3.894 0.502 -0.6729 0.0420 -0.4518 40753TIP3 OH278832 4.170 0.040 2.123 0.0608 0.6975 0.3196 40753TIP3 H178833 4.081 0.015 2.098 0.6921 0.6033 -2.0409 40753TIP3 H278834 4.223 -0.038 2.107 1.2459 1.9515 -2.5297 40754TIP3 OH278835 2.240 6.967 10.233 -0.4602 0.0547 -0.4170 40754TIP3 H178836 2.259 6.876 10.209 -0.5159 -0.0288 -0.1600 40754TIP3 H278837 2.287 7.020 10.170 2.4287 -0.0857 1.4236 40755TIP3 OH278838 5.626 8.713 11.518 0.1048 -0.1540 0.0956 40755TIP3 H178839 5.637 8.624 11.552 0.2837 -0.3498 -0.4664 40755TIP3 H278840 5.715 8.741 11.496 0.8887 1.9510 4.5743 40756TIP3 OH278841 11.627 1.157 4.102 0.4036 -0.3504 0.0410 40756TIP3 H178842 11.601 1.163 4.194 -0.7498 0.6347 -0.3277 40756TIP3 H278843 11.693 1.088 4.101 -0.7588 -1.5465 1.3433 40757TIP3 OH278844 5.397 6.730 1.619 0.1984 0.0345 -0.0562 40757TIP3 H178845 5.312 6.721 1.577 -0.0166 -0.3802 0.4594 40757TIP3 H278846 5.378 6.770 1.704 0.7110 1.5891 -0.6400 40758TIP3 OH278847 6.215 7.036 0.469 0.4595 0.6950 -0.3358 40758TIP3 H178848 6.243 7.127 0.477 -0.3816 0.9705 -0.4863 40758TIP3 H278849 6.138 7.029 0.525 1.0412 -0.1618 0.3795 40759TIP3 OH278850 2.136 6.566 2.255 -0.4493 0.3658 0.1082 40759TIP3 H178851 2.205 6.616 2.297 -1.4639 1.4921 0.5101 40759TIP3 H278852 2.153 6.475 2.280 1.2833 0.5153 -0.4353 40760TIP3 OH278853 9.511 0.509 12.488 -0.0324 0.6920 -0.0428 40760TIP3 H178854 9.426 0.543 12.516 -0.2037 -0.4391 0.9021 40760TIP3 H278855 9.571 0.535 12.558 -0.5448 -2.5182 1.7747 40761TIP3 OH278856 5.855 7.768 1.528 0.1984 -0.5414 0.0507 40761TIP3 H178857 5.905 7.711 1.469 3.1125 1.3913 0.4898 40761TIP3 H278858 5.841 7.848 1.478 1.0443 0.4114 1.3054 40762TIP3 OH278859 7.265 6.810 1.419 1.0675 0.0281 0.2627 40762TIP3 H178860 7.224 6.727 1.396 1.0854 0.3855 -1.1465 40762TIP3 H278861 7.322 6.830 1.344 -1.8736 3.2343 -1.4017 40763TIP3 OH278862 10.713 9.713 1.885 -0.4431 0.2578 -0.4096 40763TIP3 H178863 10.743 9.623 1.892 2.8913 1.3193 1.2775 40763TIP3 H278864 10.760 9.749 1.809 0.8021 1.3454 0.8214 40764TIP3 OH278865 0.948 2.063 3.374 -0.3956 0.6406 0.6156 40764TIP3 H178866 0.999 2.136 3.406 -1.8049 1.6685 0.6214 40764TIP3 H278867 0.924 2.087 3.285 0.1164 -0.3713 0.1832 40765TIP3 OH278868 5.352 3.826 12.533 0.4875 -0.0702 -0.0296 40765TIP3 H178869 5.393 3.757 12.585 0.4269 0.2270 0.4229 40765TIP3 H278870 5.355 3.793 12.443 -1.6560 -1.7268 0.4174 40766TIP3 OH278871 6.883 9.518 3.779 0.3539 -0.1907 -0.3955 40766TIP3 H178872 6.841 9.525 3.864 -0.1473 -1.3753 -0.5243 40766TIP3 H278873 6.927 9.433 3.780 -0.5032 -0.6937 -1.6480 40767TIP3 OH278874 7.673 4.715 10.921 0.3707 -0.2238 -0.6863 40767TIP3 H178875 7.595 4.683 10.967 0.4922 1.9413 1.2002 40767TIP3 H278876 7.646 4.800 10.884 1.1737 -0.5431 -2.1012 40768TIP3 OH278877 9.111 6.409 10.959 0.4599 -0.2348 0.0925 40768TIP3 H178878 9.157 6.492 10.946 0.1025 -0.1125 -0.4214 40768TIP3 H278879 9.019 6.431 10.948 0.2284 -0.3787 1.6377 40769TIP3 OH278880 10.648 1.335 1.258 0.4881 -0.1649 -0.1663 40769TIP3 H178881 10.589 1.410 1.245 0.3511 -0.0334 1.0582 40769TIP3 H278882 10.604 1.262 1.215 -0.0285 0.1808 -0.2352 40770TIP3 OH278883 11.590 8.470 12.713 -0.0963 -0.2362 -0.7151 40770TIP3 H178884 11.532 8.436 12.781 1.3158 0.0976 0.7125 40770TIP3 H278885 11.545 8.547 12.679 -1.3494 -1.0681 -0.9759 40771TIP3 OH278886 10.531 11.378 0.704 -0.3145 0.0178 -0.0241 40771TIP3 H178887 10.464 11.320 0.667 0.2976 -1.0551 0.5026 40771TIP3 H278888 10.489 11.464 0.707 -2.3070 -0.9065 1.7891 40772TIP3 OH278889 9.847 3.226 11.648 0.0732 -0.0479 -0.5870 40772TIP3 H178890 9.937 3.201 11.672 0.3394 -0.8454 -2.3110 40772TIP3 H278891 9.817 3.277 11.723 2.6280 1.8388 -0.6769 40773TIP3 OH278892 4.516 6.321 3.215 -0.6625 0.2518 -0.2631 40773TIP3 H178893 4.480 6.406 3.241 -1.7808 -0.4334 0.5289 40773TIP3 H278894 4.563 6.290 3.293 -3.7181 -1.6494 0.9902 40774TIP3 OH278895 7.892 3.162 1.160 0.6008 -0.0104 0.3088 40774TIP3 H178896 7.823 3.099 1.138 2.9548 -2.9881 0.7935 40774TIP3 H278897 7.852 3.248 1.145 -2.0418 -1.5641 -2.9125 40775TIP3 OH278898 5.145 7.032 8.723 -0.0410 -0.0419 -0.0215 40775TIP3 H178899 5.132 6.938 8.708 -1.3343 -0.0123 0.7707 40775TIP3 H278900 5.240 7.043 8.726 0.1284 -1.2876 -0.3305 40776TIP3 OH278901 5.599 3.127 10.105 -0.3727 0.0847 -0.2525 40776TIP3 H178902 5.560 3.088 10.026 0.1809 0.9080 -0.9383 40776TIP3 H278903 5.569 3.069 10.176 -1.7387 -0.0837 -0.9155 40777TIP3 OH278904 2.419 3.496 11.340 -0.2215 0.7737 0.1874 40777TIP3 H178905 2.450 3.509 11.250 0.7297 -0.1817 0.3558 40777TIP3 H278906 2.325 3.514 11.336 -0.0677 1.4389 -0.8450 40778TIP3 OH278907 1.595 0.569 4.133 0.4470 -0.1443 -0.3532 40778TIP3 H178908 1.648 0.559 4.213 -2.8787 -1.6809 1.8758 40778TIP3 H278909 1.535 0.640 4.153 0.2020 0.1156 -1.9345 40779TIP3 OH278910 0.892 6.239 9.804 -0.0622 -0.4357 -0.4373 40779TIP3 H178911 0.918 6.197 9.722 -0.7314 1.2818 -1.5859 40779TIP3 H278912 0.813 6.288 9.782 -0.4019 -0.1226 1.3103 40780TIP3 OH278913 10.705 2.795 9.943 0.0625 -0.2172 0.0349 40780TIP3 H178914 10.657 2.864 9.990 0.0217 0.5437 -1.0793 40780TIP3 H278915 10.638 2.729 9.925 0.3164 -1.1064 2.0408 40781TIP3 OH278916 0.432 2.108 9.206 0.7665 0.3833 -0.0110 40781TIP3 H178917 0.489 2.033 9.223 -0.9192 -0.8855 0.3665 40781TIP3 H278918 0.344 2.070 9.202 -0.1300 2.3419 0.0953 40782TIP3 OH278919 4.011 4.359 9.042 0.2228 -0.5395 -0.2097 40782TIP3 H178920 3.987 4.340 9.132 -0.9027 3.7733 0.6314 40782TIP3 H278921 3.928 4.375 8.997 0.8928 0.1193 -1.2669 40783TIP3 OH278922 8.266 5.411 9.821 0.2387 0.0328 0.1404 40783TIP3 H178923 8.288 5.338 9.763 0.5983 -0.1886 0.5445 40783TIP3 H278924 8.175 5.430 9.802 -0.7729 -2.4009 2.0290 40784TIP3 OH278925 5.216 7.322 12.338 0.0330 0.4597 0.3206 40784TIP3 H178926 5.238 7.388 12.273 -0.6831 1.1247 0.7278 40784TIP3 H278927 5.146 7.271 12.299 0.4552 0.0567 0.0825 40785TIP3 OH278928 4.950 11.015 10.792 0.3772 -0.3683 0.3647 40785TIP3 H178929 5.008 10.945 10.821 2.1989 0.7717 -0.3655 40785TIP3 H278930 4.894 10.974 10.725 -0.1495 -1.6417 1.5373 40786TIP3 OH278931 8.037 8.105 11.105 -0.2264 0.1987 -0.4140 40786TIP3 H178932 7.960 8.057 11.135 0.1898 1.0087 2.1393 40786TIP3 H278933 8.089 8.039 11.058 -0.8340 -1.2379 0.8358 40787TIP3 OH278934 11.483 7.201 12.838 0.5298 -0.2036 0.1349 40787TIP3 H178935 11.513 7.173 12.752 1.1578 0.2869 0.1891 40787TIP3 H278936 11.387 7.202 12.831 0.5695 -0.3303 -0.5006 40788TIP3 OH278937 9.936 3.628 11.833 -0.4544 0.3669 0.0813 40788TIP3 H178938 9.862 3.673 11.873 -0.3459 0.2536 0.4100 40788TIP3 H278939 10.013 3.668 11.872 -0.3559 -0.0220 0.2913 40789TIP3 OH278940 6.792 4.708 4.523 -0.4810 -0.2453 -0.2085 40789TIP3 H178941 6.744 4.751 4.595 1.8535 0.3561 1.1008 40789TIP3 H278942 6.815 4.622 4.558 2.5869 0.8411 0.7831 40790TIP3 OH278943 10.874 0.048 10.373 -0.1250 -0.5548 -0.2867 40790TIP3 H178944 10.930 0.110 10.327 0.2009 -1.4635 -1.1415 40790TIP3 H278945 10.880 0.074 10.465 0.5870 0.2155 -0.5440 40791TIP3 OH278946 6.315 10.990 8.917 -0.3973 0.0216 -0.2328 40791TIP3 H178947 6.318 11.019 8.826 1.9624 -0.2069 -0.2822 40791TIP3 H278948 6.294 10.897 8.912 0.8970 -0.2637 -0.6419 40792TIP3 OH278949 7.599 5.992 3.499 -0.2676 0.0630 0.8252 40792TIP3 H178950 7.594 5.897 3.500 3.2934 -0.3399 -1.4159 40792TIP3 H278951 7.659 6.013 3.572 0.8676 0.3002 -0.1456 40793TIP3 OH278952 8.545 6.674 3.012 0.6491 0.1851 0.3460 40793TIP3 H178953 8.518 6.761 3.042 -0.1193 -0.5506 1.9046 40793TIP3 H278954 8.483 6.652 2.943 -0.6687 -0.0796 1.5738 40794TIP3 OH278955 1.829 2.954 1.349 -0.7349 0.2150 -0.1919 40794TIP3 H178956 1.803 2.949 1.441 0.1156 1.1732 0.1260 40794TIP3 H278957 1.822 2.865 1.316 1.2507 -0.6490 1.4676 40795TIP3 OH278958 0.539 2.351 11.795 -0.1772 -0.2567 0.4445 40795TIP3 H178959 0.499 2.270 11.826 0.2532 -0.1611 1.2933 40795TIP3 H278960 0.599 2.376 11.866 0.7784 0.0233 -0.4468 40796TIP3 OH278961 4.227 0.846 1.263 -0.1052 -0.3973 -0.5372 40796TIP3 H178962 4.277 0.784 1.316 0.3288 -1.4058 -2.0532 40796TIP3 H278963 4.153 0.795 1.230 0.0759 -0.0284 -1.5448 40797TIP3 OH278964 1.217 0.505 1.366 -0.2871 -0.0122 -0.1212 40797TIP3 H178965 1.265 0.490 1.448 -0.2417 0.8657 0.0265 40797TIP3 H278966 1.219 0.600 1.355 -1.1442 -0.0483 -0.6352 40798TIP3 OH278967 0.498 6.431 10.112 -0.0776 -0.3319 -0.7001 40798TIP3 H178968 0.591 6.434 10.089 0.0286 -1.3471 -0.4603 40798TIP3 H278969 0.477 6.337 10.114 -1.6448 -0.0999 -2.8290 40799TIP3 OH278970 4.534 7.160 8.799 -0.5800 0.3567 -0.4721 40799TIP3 H178971 4.601 7.164 8.731 2.2765 -3.1060 1.7718 40799TIP3 H278972 4.543 7.243 8.846 2.6477 -0.1075 0.0083 40800TIP3 OH278973 2.412 1.473 11.838 -0.3319 -0.0508 0.0311 40800TIP3 H178974 2.321 1.479 11.811 -1.0981 1.3945 2.5582 40800TIP3 H278975 2.427 1.379 11.852 -0.6234 -0.5758 -2.6315 40801TIP3 OH278976 5.723 10.185 2.464 -0.1266 0.1430 -0.3313 40801TIP3 H178977 5.788 10.255 2.464 -0.2473 0.2750 -1.3758 40801TIP3 H278978 5.768 10.109 2.427 -0.1762 -0.1502 0.2076 40802TIP3 OH278979 0.237 4.966 0.379 -0.0671 -0.1981 -0.8665 40802TIP3 H178980 0.276 4.879 0.365 1.6623 0.5210 -0.7776 40802TIP3 H278981 0.255 5.013 0.297 -1.6035 -0.1135 -1.1826 40803TIP3 OH278982 11.035 1.535 0.669 0.1609 -0.6641 0.0670 40803TIP3 H178983 10.980 1.525 0.591 0.4245 -1.1081 -0.0639 40803TIP3 H278984 11.103 1.469 0.659 0.3825 -0.5070 0.5177 40804TIP3 OH278985 4.640 11.111 2.063 0.2784 -0.3520 0.0401 40804TIP3 H178986 4.640 11.183 2.000 -0.3402 -1.0587 -0.8067 40804TIP3 H278987 4.691 11.143 2.137 -2.0047 1.8816 0.7715 40805TIP3 OH278988 1.078 11.008 12.639 -0.1099 0.4815 -0.8952 40805TIP3 H178989 1.142 11.063 12.684 -0.0687 1.5132 -2.1376 40805TIP3 H278990 1.033 10.961 12.709 3.1100 -1.6366 -0.0010 40806TIP3 OH278991 8.887 2.331 1.942 -0.2179 -0.0488 -0.1708 40806TIP3 H178992 8.883 2.237 1.925 -1.7675 0.0564 -0.5604 40806TIP3 H278993 8.823 2.369 1.881 -0.5707 1.1074 0.8722 40807TIP3 OH278994 9.913 0.762 2.563 0.4306 -0.4071 0.6012 40807TIP3 H178995 9.883 0.853 2.557 2.5260 0.3000 -0.1683 40807TIP3 H278996 10.007 0.767 2.543 1.4019 -2.2385 3.9467 40808TIP3 OH278997 11.444 8.396 2.869 0.1790 -0.5166 -0.6720 40808TIP3 H178998 11.485 8.481 2.856 1.0559 -0.8315 -0.0525 40808TIP3 H278999 11.361 8.416 2.912 0.4608 0.0139 -0.3691 40809TIP3 OH279000 7.566 6.369 8.387 -0.5161 -0.1753 1.0746 40809TIP3 H179001 7.603 6.432 8.450 -0.0510 0.6423 0.0191 40809TIP3 H279002 7.599 6.398 8.302 -2.6718 -0.0814 0.1907 40810TIP3 OH279003 0.092 5.835 3.050 -0.3495 -0.4424 0.3095 40810TIP3 H179004 0.049 5.909 3.094 -0.2072 -1.6713 2.7032 40810TIP3 H279005 0.183 5.840 3.079 0.1854 -0.2978 -1.3181 40811TIP3 OH279006 7.034 3.774 0.829 0.3158 0.5544 -0.0357 40811TIP3 H179007 7.061 3.765 0.920 -0.9479 -0.0751 0.3045 40811TIP3 H279008 7.070 3.697 0.785 -0.0629 0.2452 0.1911 40812TIP3 OH279009 1.070 8.821 2.172 -0.0821 -0.8529 0.1716 40812TIP3 H179010 1.035 8.744 2.215 -0.0951 -0.4245 0.9618 40812TIP3 H279011 1.163 8.801 2.160 -0.2595 -1.3315 -0.4193 40813TIP3 OH279012 8.800 5.408 12.718 0.3275 -0.0896 -0.1451 40813TIP3 H179013 8.730 5.378 12.775 0.2254 0.4896 0.0404 40813TIP3 H279014 8.847 5.474 12.769 0.8145 -0.2406 -0.3858 40814TIP3 OH279015 6.178 5.322 0.216 0.1221 -0.4785 0.0422 40814TIP3 H179016 6.089 5.338 0.248 0.6788 1.4164 0.8139 40814TIP3 H279017 6.190 5.389 0.148 0.9974 -0.6510 0.0278 40815TIP3 OH279018 2.192 7.712 10.366 -0.1008 -0.1754 0.2846 40815TIP3 H179019 2.215 7.630 10.409 -1.2965 -0.5709 0.2027 40815TIP3 H279020 2.162 7.768 10.438 1.0567 0.3338 0.3905 40816TIP3 OH279021 0.371 8.793 -0.035 0.0086 0.0609 -0.3019 40816TIP3 H179022 0.330 8.785 0.051 0.1633 -2.5481 -0.4009 40816TIP3 H279023 0.461 8.819 -0.016 -0.3348 0.9105 0.2165 40817TIP3 OH279024 6.354 7.436 3.662 0.3348 -0.0272 -0.2360 40817TIP3 H179025 6.298 7.428 3.585 -2.7581 2.3088 1.5356 40817TIP3 H279026 6.410 7.512 3.643 -1.0162 1.0808 0.0905 40818TIP3 OH279027 9.580 10.995 12.483 0.3587 0.2172 0.2428 40818TIP3 H179028 9.602 10.993 12.390 0.4471 1.1395 0.2337 40818TIP3 H279029 9.576 10.903 12.509 0.7521 -0.0372 -0.5728 40819TIP3 OH279030 2.095 3.441 1.034 0.6890 -0.0749 -0.8820 40819TIP3 H179031 2.170 3.487 1.072 0.3735 1.0668 -1.6011 40819TIP3 H279032 2.048 3.406 1.110 0.8435 0.9472 -0.2968 40820TIP3 OH279033 3.973 9.708 12.019 0.5313 -0.5531 0.1151 40820TIP3 H179034 3.976 9.614 12.032 0.4954 -0.7370 -1.1019 40820TIP3 H279035 4.031 9.724 11.945 -0.6948 0.1672 -0.7396 40821TIP3 OH279036 9.573 1.147 0.684 -0.1066 -0.4045 -0.2544 40821TIP3 H179037 9.582 1.094 0.764 -0.0879 1.5769 1.1413 40821TIP3 H279038 9.485 1.183 0.689 0.1818 0.3856 -0.7120 40822TIP3 OH279039 8.057 0.653 0.758 0.1540 -0.2923 -0.1302 40822TIP3 H179040 8.087 0.743 0.745 -1.1093 0.6607 2.6868 40822TIP3 H279041 8.020 0.628 0.673 1.6588 1.3250 -1.3554 40823TIP3 OH279042 0.501 11.859 1.608 -0.4972 0.1184 -0.1831 40823TIP3 H179043 0.469 11.864 1.518 0.4111 -1.8599 -0.6870 40823TIP3 H279044 0.468 11.775 1.640 -0.3564 0.5522 1.1498 40824TIP3 OH279045 5.946 5.824 11.143 0.2654 0.8237 -0.2519 40824TIP3 H179046 5.939 5.842 11.049 -0.5295 1.4325 -0.0842 40824TIP3 H279047 5.960 5.729 11.148 2.3441 1.0254 -1.0568 40825TIP3 OH279048 1.692 4.505 1.173 0.2140 -0.6947 0.1122 40825TIP3 H179049 1.671 4.415 1.196 -1.1516 -0.6166 -0.6820 40825TIP3 H279050 1.690 4.553 1.256 1.3565 -1.4503 0.5892 40826TIP3 OH279051 7.398 8.230 2.277 0.1699 -0.0154 0.5700 40826TIP3 H179052 7.453 8.163 2.317 0.1162 -0.0123 0.6478 40826TIP3 H279053 7.354 8.273 2.350 -0.1121 -0.1709 0.4948 40827TIP3 OH279054 11.809 4.881 3.608 0.2515 0.0585 0.1635 40827TIP3 H179055 11.902 4.898 3.621 0.1906 1.3623 -0.8864 40827TIP3 H279056 11.765 4.950 3.657 -0.1886 -0.6866 0.8444 40828TIP3 OH279057 1.030 3.132 1.122 -0.2852 0.7706 -0.3371 40828TIP3 H179058 1.015 3.188 1.198 -0.5049 -0.1403 0.3097 40828TIP3 H279059 0.984 3.176 1.051 -0.2823 1.5103 0.1083 40829TIP3 OH279060 2.001 0.184 1.244 -0.1827 0.4543 0.8954 40829TIP3 H179061 1.995 0.229 1.328 -0.7854 1.2135 0.4567 40829TIP3 H279062 1.972 0.248 1.180 -0.4134 -0.3470 0.1729 40830TIP3 OH279063 8.546 3.555 0.237 0.2946 -0.0456 0.1729 40830TIP3 H179064 8.552 3.630 0.178 -0.5672 0.4701 0.7152 40830TIP3 H279065 8.586 3.483 0.189 0.4176 0.5767 -0.6763 40831TIP3 OH279066 1.440 7.803 1.764 -0.2766 0.3174 0.0287 40831TIP3 H179067 1.381 7.777 1.835 -0.4931 -0.3741 -0.4005 40831TIP3 H279068 1.469 7.891 1.789 -0.1817 0.0060 1.0726 40832TIP3 OH279069 5.988 2.221 12.765 0.5472 0.3133 -0.3370 40832TIP3 H179070 6.079 2.191 12.763 0.0764 -1.3764 0.9176 40832TIP3 H279071 5.954 2.186 12.847 -0.9273 1.9382 -0.2059 40833TIP3 OH279072 10.681 5.632 0.239 0.2853 0.5753 -0.0130 40833TIP3 H179073 10.742 5.560 0.225 -0.9954 -0.5886 0.2052 40833TIP3 H279074 10.640 5.612 0.323 -0.5567 1.2140 -0.2598 40834TIP3 OH279075 1.006 2.161 11.880 -0.6358 -0.1994 -0.0382 40834TIP3 H179076 1.031 2.069 11.878 2.1243 0.4894 -1.5814 40834TIP3 H279077 0.974 2.179 11.791 -0.2633 0.5544 -0.0224 40835TIP3 OH279078 11.811 7.190 2.454 -0.0861 -0.5398 0.6275 40835TIP3 H179079 11.739 7.129 2.438 0.3984 -0.5220 -2.0323 40835TIP3 H279080 11.778 7.274 2.423 0.5629 -0.2364 0.7367 40836TIP3 OH279081 2.091 6.980 1.060 0.0495 -0.2311 -0.4518 40836TIP3 H179082 2.029 6.957 1.129 -0.5834 4.2206 0.7371 40836TIP3 H279083 2.037 7.015 0.989 1.0118 1.2781 -0.4893 40837TIP3 OH279084 3.585 0.757 11.423 -0.0293 -0.1746 0.4276 40837TIP3 H179085 3.617 0.742 11.512 0.3877 0.6012 0.4178 40837TIP3 H279086 3.545 0.844 11.426 -0.6080 -0.4245 0.0163 40838TIP3 OH279087 1.411 1.366 12.759 -0.5720 0.2485 0.2011 40838TIP3 H179088 1.491 1.316 12.774 1.0374 2.0841 -1.7424 40838TIP3 H279089 1.402 1.420 12.838 -0.0140 -0.1216 0.5263 40839TIP3 OH279090 3.843 0.638 0.059 0.6009 -0.2525 0.4241 40839TIP3 H179091 3.859 0.731 0.073 1.1913 -0.4220 0.9344 40839TIP3 H279092 3.843 0.601 0.147 -0.0699 -0.6657 0.2501 40840TIP3 OH279093 8.868 11.832 12.899 -0.0490 0.1992 -0.1008 40840TIP3 H179094 8.956 11.812 12.868 0.4529 1.7011 0.2859 40840TIP3 H279095 8.879 11.854 12.991 -1.4786 -3.8252 1.2600 40841TIP3 OH279096 3.535 6.171 10.197 0.4646 -0.0339 0.4517 40841TIP3 H179097 3.492 6.171 10.112 0.9215 0.1935 0.2170 40841TIP3 H279098 3.463 6.173 10.261 0.1173 -0.3961 0.0779 40842TIP3 OH279099 10.593 5.554 -0.000 0.3896 0.3277 -0.4081 40842TIP3 H179100 10.546 5.522 0.077 -1.4933 2.4677 -0.5646 40842TIP3 H279101 10.655 5.619 0.035 -0.4051 1.2372 -0.6437 40843TIP3 OH279102 3.883 8.708 2.504 -0.3473 -0.1237 0.1667 40843TIP3 H179103 3.897 8.617 2.476 1.0694 0.2906 -0.5185 40843TIP3 H279104 3.841 8.699 2.590 -1.6083 -1.4124 -0.5372 40844TIP3 OH279105 0.740 7.408 8.122 0.3292 0.2888 0.3543 40844TIP3 H179106 0.765 7.321 8.153 -0.0057 0.2140 0.4202 40844TIP3 H279107 0.822 7.456 8.115 0.3309 0.6353 2.3481 40845TIP3 OH279108 3.502 0.493 12.775 0.1001 0.2671 -0.6272 40845TIP3 H179109 3.529 0.436 12.704 0.6187 0.3696 -0.5111 40845TIP3 H279110 3.560 0.471 12.848 -0.8852 -0.3437 0.0029 40846TIP3 OH279111 8.068 7.838 3.439 0.1578 -0.4687 -0.2995 40846TIP3 H179112 8.153 7.875 3.414 0.2270 -0.3606 0.0880 40846TIP3 H279113 8.083 7.804 3.527 0.4026 -2.3858 -1.0321 40847TIP3 OH279114 4.286 10.074 0.550 -0.8618 0.3198 0.0035 40847TIP3 H179115 4.271 10.033 0.465 -0.7766 2.0791 -0.9077 40847TIP3 H279116 4.309 10.164 0.529 -0.9554 0.8282 1.9138 40848TIP3 OH279117 7.302 0.907 1.041 -0.1219 0.2319 -0.0120 40848TIP3 H179118 7.344 0.986 1.075 1.7866 1.5307 -4.6080 40848TIP3 H279119 7.220 0.938 1.002 -0.7285 -0.6079 0.5591 40849TIP3 OH279120 8.882 6.792 9.411 -0.3351 0.2288 0.2306 40849TIP3 H179121 8.948 6.724 9.423 -0.4724 0.2121 0.8965 40849TIP3 H279122 8.826 6.786 9.488 -2.0099 -0.7387 -0.9801 40850TIP3 OH279123 11.253 2.240 12.844 -0.1009 -0.0184 0.3474 40850TIP3 H179124 11.279 2.327 12.875 0.3559 0.6624 -1.7303 40850TIP3 H279125 11.193 2.207 12.910 0.1615 1.6450 1.4698 40851TIP3 OH279126 11.722 9.999 2.137 -0.1664 0.0279 -0.0490 40851TIP3 H179127 11.710 9.904 2.149 -2.0646 0.3488 0.9809 40851TIP3 H279128 11.638 10.037 2.160 0.5679 2.0039 -0.4178 40852TIP3 OH279129 11.631 7.737 11.176 0.0277 -0.5531 0.3157 40852TIP3 H179130 11.582 7.783 11.243 -1.4478 0.6676 -1.4896 40852TIP3 H279131 11.565 7.686 11.128 0.7182 -0.1129 -1.1818 40853TIP3 OH279132 1.472 6.871 10.730 0.0742 -0.3175 0.1396 40853TIP3 H179133 1.537 6.802 10.718 0.7224 0.3107 -0.0046 40853TIP3 H279134 1.523 6.952 10.732 -0.8956 0.5474 -3.2766 40854TIP3 OH279135 0.917 0.222 9.993 -0.3461 -0.1878 -0.0891 40854TIP3 H179136 0.856 0.178 9.934 -2.2190 0.5837 1.2024 40854TIP3 H279137 0.913 0.172 10.074 -1.5466 1.5251 0.9773 40855TIP3 OH279138 9.036 9.025 9.795 -0.0277 0.0808 -0.0167 40855TIP3 H179139 9.044 8.946 9.850 -2.3693 -0.7630 -0.7877 40855TIP3 H279140 8.959 9.070 9.829 0.1978 1.0767 -0.7823 40856TIP3 OH279141 9.463 4.550 11.622 0.3084 0.4017 -0.6705 40856TIP3 H179142 9.440 4.461 11.649 1.6877 -0.2038 -1.3858 40856TIP3 H279143 9.552 4.562 11.654 -0.9033 2.7772 2.2869 40857TIP3 OH279144 4.316 0.906 8.925 -0.5565 0.1169 -0.2972 40857TIP3 H179145 4.273 0.880 8.843 -0.0276 0.1627 -0.5931 40857TIP3 H279146 4.282 0.845 8.990 -1.4940 0.5019 -0.4122 40858TIP3 OH279147 2.298 3.045 1.228 -0.0617 0.2610 0.2007 40858TIP3 H179148 2.240 3.066 1.155 -0.9347 0.5731 0.9561 40858TIP3 H279149 2.242 2.998 1.290 0.9672 -1.0985 0.1390 40859TIP3 OH279150 7.577 8.907 10.469 -0.7778 0.7004 -0.5212 40859TIP3 H179151 7.590 8.973 10.538 0.9394 -0.2317 0.0850 40859TIP3 H279152 7.516 8.844 10.507 0.1935 0.1705 0.1879 40860TIP3 OH279153 2.388 9.911 10.445 0.3239 -0.3095 -0.9401 40860TIP3 H179154 2.424 9.994 10.415 0.5456 -0.0471 0.0149 40860TIP3 H279155 2.349 9.930 10.530 0.7857 -1.2670 -0.4919 40861TIP3 OH279156 9.733 6.800 1.685 0.3845 -0.1510 -0.2165 40861TIP3 H179157 9.773 6.718 1.715 -0.1354 -0.4017 -0.1998 40861TIP3 H279158 9.640 6.780 1.676 0.3691 0.2074 -0.9949 40862TIP3 OH279159 10.927 8.716 9.730 -0.5301 0.4527 -0.0244 40862TIP3 H179160 10.947 8.799 9.774 -1.6700 0.2735 0.9018 40862TIP3 H279161 10.832 8.708 9.736 -0.6075 -0.1250 -1.6006 40863TIP3 OH279162 4.780 11.674 1.829 0.7226 -0.3723 -0.1430 40863TIP3 H179163 4.791 11.641 1.739 0.6682 1.0540 -0.6919 40863TIP3 H279164 4.867 11.663 1.868 0.6292 -1.4444 -0.1908 40864TIP3 OH279165 4.459 0.064 12.598 -0.1271 0.1436 -0.5034 40864TIP3 H179166 4.422 -0.010 12.550 0.3649 0.8075 -1.9878 40864TIP3 H279167 4.504 0.025 12.672 -0.2059 -1.0047 -1.0409 40865TIP3 OH279168 0.090 8.510 0.984 0.7574 0.5275 1.1304 40865TIP3 H179169 0.162 8.449 1.004 1.0810 0.8421 0.9381 40865TIP3 H279170 0.126 8.567 0.916 -0.2124 -0.3188 -0.1307 40866TIP3 OH279171 4.824 2.520 1.690 -0.0045 -0.1799 0.2656 40866TIP3 H179172 4.751 2.563 1.734 0.0759 -1.5676 1.8643 40866TIP3 H279173 4.876 2.483 1.760 0.8122 -1.4506 -0.9549 40867TIP3 OH279174 2.775 8.590 2.179 -0.0413 0.0323 0.2952 40867TIP3 H179175 2.720 8.512 2.173 -0.2834 0.2137 0.1314 40867TIP3 H279176 2.800 8.596 2.271 0.0606 -0.2949 0.2884 40868TIP3 OH279177 2.668 0.282 8.563 -0.1289 0.4082 0.0894 40868TIP3 H179178 2.708 0.196 8.551 -1.8598 -0.3938 -0.3445 40868TIP3 H279179 2.631 0.278 8.652 -1.4569 0.1243 -0.4530 40869TIP3 OH279180 8.087 2.897 3.503 0.0403 0.8015 -0.3097 40869TIP3 H179181 8.057 2.986 3.517 -0.5989 0.4870 0.4026 40869TIP3 H279182 8.066 2.851 3.584 -0.7604 -0.2942 -1.1050 40870TIP3 OH279183 1.522 8.639 4.769 0.2845 -0.4890 0.0461 40870TIP3 H179184 1.525 8.698 4.693 0.5086 -0.5981 -0.0309 40870TIP3 H279185 1.573 8.563 4.742 0.7221 -0.3477 0.4641 40871TIP3 OH279186 7.945 8.554 10.946 -0.5201 0.3074 -0.3249 40871TIP3 H179187 7.956 8.461 10.929 -1.7626 0.5606 -2.8851 40871TIP3 H279188 8.012 8.596 10.893 -0.0343 0.9243 0.7338 40872TIP3 OH279189 3.073 1.347 1.381 0.1722 0.5110 -0.2156 40872TIP3 H179190 3.104 1.280 1.443 -0.8351 0.7809 0.6110 40872TIP3 H279191 3.152 1.392 1.353 0.6989 0.0634 0.5141 40873TIP3 OH279192 4.798 9.667 3.187 0.0169 0.1902 -0.2158 40873TIP3 H179193 4.719 9.683 3.239 -0.2432 -1.4329 -0.0643 40873TIP3 H279194 4.790 9.727 3.112 -1.7279 -0.4626 -0.5899 40874TIP3 OH279195 9.415 8.976 0.384 -0.2557 -0.2119 -0.0300 40874TIP3 H179196 9.430 8.882 0.389 -1.1632 -0.3639 -0.0253 40874TIP3 H279197 9.334 8.985 0.335 -0.3501 0.5517 0.2491 40875TIP3 OH279198 7.919 7.181 9.729 -0.2315 0.0237 0.0460 40875TIP3 H179199 7.880 7.260 9.763 -0.3034 0.2350 -0.5096 40875TIP3 H279200 7.959 7.138 9.805 -0.7051 0.2884 0.4474 40876TIP3 OH279201 4.989 2.620 9.141 0.6234 0.4866 -0.2774 40876TIP3 H179202 4.989 2.709 9.107 -1.5299 -0.0333 -1.8577 40876TIP3 H279203 4.925 2.621 9.212 1.2642 0.3854 0.3108 40877TIP3 OH279204 -0.001 1.676 11.478 -0.9101 -0.0322 0.1703 40877TIP3 H179205 0.069 1.678 11.412 -0.3317 1.2285 0.7935 40877TIP3 H279206 -0.060 1.607 11.448 -1.3656 1.3565 -2.3755 40878TIP3 OH279207 2.469 4.785 11.662 0.3339 -0.2991 -0.1013 40878TIP3 H179208 2.425 4.816 11.741 0.2241 -0.2785 -0.1685 40878TIP3 H279209 2.549 4.743 11.692 0.5010 0.0897 -0.0145 40879TIP3 OH279210 7.908 2.250 12.139 0.2154 0.3245 -0.1637 40879TIP3 H179211 7.992 2.207 12.121 0.9591 2.0940 -1.1767 40879TIP3 H279212 7.911 2.270 12.233 0.9153 0.3403 -0.1827 40880TIP3 OH279213 0.544 0.791 1.777 -0.2444 0.0002 -0.0049 40880TIP3 H179214 0.495 0.839 1.844 -0.6187 1.6445 -1.3887 40880TIP3 H279215 0.632 0.828 1.782 -0.7773 1.6593 -1.7455 40881TIP3 OH279216 7.077 8.161 9.345 -0.8701 0.5424 -0.2312 40881TIP3 H179217 7.046 8.248 9.321 -0.8414 -0.1748 -3.2461 40881TIP3 H279218 7.129 8.132 9.270 0.2956 -1.5339 1.2729 40882TIP3 OH279219 4.711 8.261 10.990 0.5124 0.6733 -0.9335 40882TIP3 H179220 4.781 8.272 11.054 -1.8906 -0.7070 2.1760 40882TIP3 H279221 4.652 8.335 11.006 -1.1729 -0.8180 -0.0191 40883TIP3 OH279222 8.926 4.469 11.410 -0.4610 -0.2473 -0.1780 40883TIP3 H179223 8.851 4.411 11.421 -0.4875 0.2505 3.3267 40883TIP3 H279224 8.988 4.441 11.478 1.0408 1.5781 -0.7159 40884TIP3 OH279225 7.997 8.076 10.412 0.1026 -0.1785 -0.2410 40884TIP3 H179226 7.902 8.071 10.413 0.1275 -2.7129 -1.3852 40884TIP3 H279227 8.026 7.990 10.443 2.0811 1.0198 1.5193 40885TIP3 OH279228 2.209 3.760 9.808 -0.0370 0.1249 -0.3202 40885TIP3 H179229 2.274 3.780 9.875 -0.8565 -0.6621 0.7502 40885TIP3 H279230 2.236 3.811 9.732 0.7674 1.2503 0.6881 40886TIP3 OH279231 9.920 7.095 11.102 -0.3632 0.1856 -0.0814 40886TIP3 H179232 9.863 7.047 11.042 1.3391 -2.1229 -0.0091 40886TIP3 H279233 9.988 7.132 11.045 -0.9579 1.4242 0.0082 40887TIP3 OH279234 10.039 10.097 1.960 -0.5802 0.8849 -0.4072 40887TIP3 H179235 9.944 10.103 1.974 -0.8518 1.1573 -2.1790 40887TIP3 H279236 10.071 10.184 1.984 -0.8005 0.8689 -0.0384 40888TIP3 OH279237 9.849 8.319 4.771 0.4160 0.2494 -0.2145 40888TIP3 H179238 9.796 8.318 4.851 -0.9103 -1.6416 -1.0344 40888TIP3 H279239 9.879 8.229 4.761 1.0846 0.5855 -1.4989 40889TIP3 OH279240 3.335 0.446 2.987 0.0797 0.2462 0.2194 40889TIP3 H179241 3.347 0.525 2.935 -0.1441 0.0491 -0.1389 40889TIP3 H279242 3.297 0.476 3.069 1.9181 0.7499 0.9272 40890TIP3 OH279243 1.986 7.332 9.355 0.0178 -0.2783 -0.4261 40890TIP3 H179244 2.018 7.243 9.371 0.1686 -0.1591 -0.0662 40890TIP3 H279245 2.065 7.381 9.329 0.2298 0.1404 0.9543 40891TIP3 OH279246 0.977 8.057 10.526 0.4536 -0.2905 0.0198 40891TIP3 H179247 0.967 7.983 10.586 0.8886 -1.4868 -1.3099 40891TIP3 H279248 0.899 8.054 10.471 0.9555 -0.3928 -0.6950 40892TIP3 OH279249 0.916 9.363 3.189 0.4023 0.2308 0.0868 40892TIP3 H179250 0.925 9.268 3.191 0.7370 -0.0186 -3.9897 40892TIP3 H279251 0.982 9.395 3.250 -0.3852 -2.0936 2.3064 40893TIP3 OH279252 3.850 5.644 4.022 -0.2662 0.0172 -0.5588 40893TIP3 H179253 3.858 5.733 3.988 1.4276 0.7746 1.6170 40893TIP3 H279254 3.759 5.639 4.053 0.3811 2.1621 2.0788 40894TIP3 OH279255 6.592 5.564 3.014 0.3186 0.3776 0.1431 40894TIP3 H179256 6.517 5.610 3.053 0.1767 -0.1166 0.4603 40894TIP3 H279257 6.642 5.533 3.090 0.7037 0.4755 -0.0699 40895TIP3 OH279258 8.891 8.308 8.937 0.0414 -0.3829 -0.0812 40895TIP3 H179259 8.908 8.229 8.988 1.1235 0.3674 0.7662 40895TIP3 H279260 8.939 8.294 8.855 1.4217 -0.0174 0.6474 40896TIP3 OH279261 11.551 1.065 11.187 0.4913 -0.0612 0.2861 40896TIP3 H179262 11.579 1.118 11.112 -1.8398 -0.7643 -1.1934 40896TIP3 H279263 11.632 1.048 11.236 2.1870 0.1785 -2.2349 40897TIP3 OH279264 2.542 2.047 10.147 -0.1501 -0.1921 -0.3045 40897TIP3 H179265 2.514 2.088 10.229 0.9759 -0.7470 0.3704 40897TIP3 H279266 2.483 1.973 10.136 2.0906 -2.5579 2.1436 40898TIP3 OH279267 4.819 5.823 8.857 0.0707 0.2126 0.2953 40898TIP3 H179268 4.891 5.829 8.919 0.4896 0.6432 -0.2283 40898TIP3 H279269 4.840 5.886 8.788 1.3559 -2.5840 -2.0880 40899TIP3 OH279270 5.923 0.197 10.786 -0.3683 0.5296 0.0819 40899TIP3 H179271 5.990 0.194 10.718 0.2821 -1.2352 0.7369 40899TIP3 H279272 5.902 0.105 10.803 -3.5775 0.9830 -0.6668 40900TIP3 OH279273 3.639 7.679 1.983 -0.1605 -0.0376 0.3517 40900TIP3 H179274 3.649 7.774 1.989 0.0703 -0.0983 1.0967 40900TIP3 H279275 3.689 7.645 2.058 -1.1275 -0.6780 0.7267 40901TIP3 OH279276 10.652 4.908 3.888 -0.4514 -0.0264 -0.7860 40901TIP3 H179277 10.573 4.960 3.880 0.0553 1.0795 0.8167 40901TIP3 H279278 10.636 4.852 3.964 0.3519 0.3578 -0.3180 40902TIP3 OH279279 1.726 4.291 2.071 -0.0790 0.2236 0.3482 40902TIP3 H179280 1.675 4.336 2.139 -0.7164 0.4749 -0.2867 40902TIP3 H279281 1.701 4.335 1.990 -0.0801 -0.7315 -0.1817 40903TIP3 OH279282 1.976 4.383 10.900 -0.0758 0.3046 0.3389 40903TIP3 H179283 1.999 4.333 10.821 -0.0517 -1.5200 1.4478 40903TIP3 H279284 1.883 4.368 10.912 -0.3294 1.5083 0.0744 40904TIP3 OH279285 3.179 2.184 0.178 0.0803 -0.1749 -0.2839 40904TIP3 H179286 3.170 2.130 0.257 0.3710 -2.2282 -1.5816 40904TIP3 H279287 3.273 2.197 0.168 0.0381 0.1736 -0.2544 40905TIP3 OH279288 2.658 9.055 4.255 0.4236 0.6393 0.2156 40905TIP3 H179289 2.641 9.121 4.321 1.1280 0.4441 0.6068 40905TIP3 H279290 2.612 9.086 4.177 1.2095 1.8808 0.2285 40906TIP3 OH279291 3.252 1.376 12.641 -0.7316 0.5416 0.2309 40906TIP3 H179292 3.172 1.384 12.693 -0.4565 -0.6098 0.8595 40906TIP3 H279293 3.315 1.334 12.700 0.5714 2.0424 -0.0264 40907TIP3 OH279294 7.304 0.578 9.046 -0.0151 0.0276 0.4265 40907TIP3 H179295 7.271 0.546 8.962 -0.8219 0.6575 0.4919 40907TIP3 H279296 7.286 0.507 9.108 -2.1396 0.7027 0.6491 40908TIP3 OH279297 10.765 7.797 10.080 0.2387 0.1479 -0.0213 40908TIP3 H179298 10.856 7.821 10.064 0.5976 -2.0116 -1.5802 40908TIP3 H279299 10.769 7.722 10.139 -0.6207 0.6806 0.7597 40909TIP3 OH279300 3.449 6.300 0.210 -0.1710 -0.0484 0.5808 40909TIP3 H179301 3.536 6.267 0.234 0.1862 0.5337 0.1494 40909TIP3 H279302 3.430 6.367 0.276 0.0604 0.3646 0.2381 40910TIP3 OH279303 11.372 4.290 9.868 0.0195 -0.5528 0.1884 40910TIP3 H179304 11.458 4.326 9.844 -0.6458 0.2376 -1.1596 40910TIP3 H279305 11.345 4.342 9.944 -0.0358 0.4731 -0.4980 40911TIP3 OH279306 2.941 9.616 0.276 0.6260 0.0793 0.0070 40911TIP3 H179307 2.875 9.585 0.339 0.3441 3.1413 1.3622 40911TIP3 H279308 3.011 9.652 0.330 1.1269 1.3465 -1.4097 40912TIP3 OH279309 6.510 10.960 2.316 0.3107 -0.1432 -0.6235 40912TIP3 H179310 6.605 10.950 2.317 0.3779 0.1739 -1.8739 40912TIP3 H279311 6.477 10.872 2.298 0.3716 -0.2300 -0.3141 40913TIP3 OH279312 5.400 10.588 4.599 -0.0117 -0.2116 1.0396 40913TIP3 H179313 5.344 10.518 4.565 -1.0812 -0.0881 2.4680 40913TIP3 H279314 5.344 10.665 4.602 0.3062 0.0038 2.1652 40914TIP3 OH279315 1.262 1.202 10.445 -0.3043 0.1877 -0.4050 40914TIP3 H179316 1.246 1.201 10.351 1.2114 1.9619 -0.7301 40914TIP3 H279317 1.295 1.289 10.464 -0.5322 -0.1316 1.7912 40915TIP3 OH279318 0.794 4.116 2.066 0.5760 0.7568 0.1582 40915TIP3 H179319 0.728 4.158 2.011 -0.1159 0.4796 0.7495 40915TIP3 H279320 0.834 4.049 2.010 0.9314 1.4675 -0.4533 40916TIP3 OH279321 8.522 3.660 1.390 0.1006 -0.3290 -0.4269 40916TIP3 H179322 8.573 3.741 1.384 -1.1622 0.4079 -1.7982 40916TIP3 H279323 8.579 3.600 1.438 1.7481 0.8483 -0.8091 40917TIP3 OH279324 10.592 7.626 11.125 -0.0180 0.1538 -0.2363 40917TIP3 H179325 10.618 7.540 11.090 -0.0497 0.1632 -0.2821 40917TIP3 H279326 10.599 7.685 11.051 1.6769 0.5338 0.1777 40918TIP3 OH279327 3.746 8.716 11.798 0.2191 -0.1001 0.3301 40918TIP3 H179328 3.815 8.748 11.741 -0.6230 -1.0792 -1.3276 40918TIP3 H279329 3.674 8.694 11.738 -0.8547 -0.7975 1.8125 40919TIP3 OH279330 3.021 10.514 0.213 0.1255 0.2507 0.3692 40919TIP3 H179331 3.015 10.535 0.306 -0.2299 -2.5762 1.0736 40919TIP3 H279332 3.092 10.451 0.207 0.4825 0.7634 -1.3938 40920TIP3 OH279333 11.847 10.142 10.124 -0.5073 -0.1760 0.1653 40920TIP3 H179334 11.781 10.187 10.072 -0.2422 1.2923 1.0529 40920TIP3 H279335 11.829 10.049 10.110 -2.5998 0.1812 0.1824 40921TIP3 OH279336 3.152 9.241 3.931 0.0810 0.2696 -0.2016 40921TIP3 H179337 3.195 9.181 3.992 1.5907 0.3521 -1.1298 40921TIP3 H279338 3.207 9.239 3.853 -1.8852 0.0220 -1.6712 40922TIP3 OH279339 4.827 2.324 3.311 -0.0660 0.3251 -0.2907 40922TIP3 H179340 4.883 2.300 3.238 0.3816 -0.8154 0.4087 40922TIP3 H279341 4.781 2.244 3.334 1.3122 0.0961 1.9752 40923TIP3 OH279342 10.765 7.309 0.782 0.0308 0.1508 -0.0196 40923TIP3 H179343 10.832 7.377 0.779 -0.0628 0.2426 -0.0369 40923TIP3 H279344 10.691 7.350 0.826 0.4278 -0.3366 1.1304 40924TIP3 OH279345 8.020 10.150 2.079 0.6355 0.6346 -0.5747 40924TIP3 H179346 8.014 10.073 2.135 -1.9383 0.4284 -1.0148 40924TIP3 H279347 8.088 10.204 2.119 0.6844 -0.6867 1.2258 40925TIP3 OH279348 4.012 6.950 11.695 -0.6666 -0.3025 -0.6322 40925TIP3 H179349 4.000 7.015 11.765 -1.7709 -1.2990 0.1465 40925TIP3 H279350 4.012 7.001 11.614 0.5805 0.8801 0.0531 40926TIP3 OH279351 2.180 9.321 3.064 0.6666 0.1894 -0.2845 40926TIP3 H179352 2.201 9.318 3.157 -1.5958 0.5072 0.3083 40926TIP3 H279353 2.137 9.406 3.052 -0.4163 -0.4694 -1.2749 40927TIP3 OH279354 5.158 0.388 1.642 -0.4974 -0.0681 -0.2829 40927TIP3 H179355 5.110 0.418 1.565 0.1812 0.5369 -0.4819 40927TIP3 H279356 5.247 0.421 1.629 -0.2320 -0.4693 0.4737 40928TIP3 OH279357 3.130 9.730 2.376 -0.1152 -0.5668 0.0231 40928TIP3 H179358 3.154 9.775 2.295 -1.0085 -1.7607 -0.9441 40928TIP3 H279359 3.166 9.642 2.366 -2.3227 -1.5073 -0.2122 40929TIP3 OH279360 8.490 9.578 2.711 0.1293 -0.4889 0.5446 40929TIP3 H179361 8.481 9.573 2.806 1.9287 0.2833 0.7992 40929TIP3 H279362 8.522 9.667 2.695 -0.8421 -0.3664 -0.8608 40930TIP3 OH279363 2.082 7.649 1.805 0.0269 -0.1415 0.3920 40930TIP3 H179364 2.042 7.564 1.826 0.5252 -0.4108 0.2604 40930TIP3 H279365 2.035 7.679 1.727 -1.9794 0.9569 1.9154 40931TIP3 OH279366 10.800 7.661 10.720 0.0898 -0.1883 -0.0056 40931TIP3 H179367 10.719 7.613 10.738 -0.2868 0.3858 -0.1277 40931TIP3 H279368 10.784 7.706 10.637 1.1754 -1.4264 -0.9273 40932TIP3 OH279369 9.635 2.436 3.490 -0.0842 -0.1323 0.3448 40932TIP3 H179370 9.607 2.348 3.512 -0.2779 -0.2377 -0.3043 40932TIP3 H279371 9.719 2.424 3.444 -0.5639 -0.0643 -0.5892 40933TIP3 OH279372 2.852 7.657 11.776 -0.6686 0.0469 -0.4915 40933TIP3 H179373 2.863 7.608 11.857 2.8756 0.5641 -0.5102 40933TIP3 H279374 2.757 7.663 11.765 -1.2783 -2.5978 1.9935 40934TIP3 OH279375 2.558 6.847 3.253 0.0681 -0.5288 -0.0226 40934TIP3 H179376 2.616 6.895 3.194 0.8683 0.3073 1.3913 40934TIP3 H279377 2.608 6.770 3.279 -0.4111 -1.0691 -0.6666 40935TIP3 OH279378 5.122 4.858 4.770 0.2415 -0.1301 0.0788 40935TIP3 H179379 5.074 4.892 4.694 -0.2561 -0.6163 0.1652 40935TIP3 H279380 5.195 4.919 4.782 -0.3287 0.6063 -0.0863 40936TIP3 OH279381 0.543 11.531 12.818 0.3106 0.5232 -0.4269 40936TIP3 H179382 0.548 11.515 12.912 -0.5226 1.9810 -0.1071 40936TIP3 H279383 0.624 11.494 12.783 1.0399 0.7276 0.9747 40937TIP3 OH279384 9.408 8.704 2.369 -0.3775 0.7728 0.3893 40937TIP3 H179385 9.472 8.771 2.345 -0.5411 0.8147 0.0537 40937TIP3 H279386 9.406 8.645 2.293 0.6199 -0.2751 1.1499 40938TIP3 OH279387 9.860 7.871 9.889 -0.2561 0.3653 -0.1919 40938TIP3 H179388 9.890 7.863 9.798 -0.7504 0.1692 -0.3419 40938TIP3 H279389 9.828 7.961 9.895 -0.3860 0.3231 -0.2601 40939TIP3 OH279390 7.890 7.848 8.791 0.1193 0.6049 0.0179 40939TIP3 H179391 7.831 7.780 8.823 2.1892 -0.3482 2.0820 40939TIP3 H279392 7.899 7.829 8.697 0.8618 -2.2333 0.5693 40940TIP3 OH279393 8.015 9.872 10.215 -0.0073 -0.2963 -0.0801 40940TIP3 H179394 7.924 9.879 10.244 0.2232 0.1452 0.5628 40940TIP3 H279395 8.043 9.963 10.202 0.4465 -0.4138 0.0694 40941TIP3 OH279396 10.067 0.267 11.473 -0.4356 0.2935 -0.1006 40941TIP3 H179397 10.050 0.340 11.413 -1.9445 0.3096 0.3035 40941TIP3 H279398 10.077 0.310 11.559 -1.1695 0.0575 0.1110 40942TIP3 OH279399 10.580 5.029 2.352 -0.0187 0.0190 -0.1587 40942TIP3 H179400 10.490 5.058 2.341 0.2426 0.4879 -1.1690 40942TIP3 H279401 10.632 5.096 2.308 0.5718 -2.2657 -3.2192 40943TIP3 OH279402 5.247 3.527 2.053 -0.2432 -0.3593 -0.2953 40943TIP3 H179403 5.275 3.551 1.964 -0.2753 -0.2653 -0.2799 40943TIP3 H279404 5.181 3.459 2.039 -0.1870 -0.4044 -0.3406 40944TIP3 OH279405 6.885 3.477 11.017 -0.1500 -1.0427 -1.2446 40944TIP3 H179406 6.864 3.570 11.015 -1.5476 -1.3275 -1.0050 40944TIP3 H279407 6.945 3.468 11.092 -2.1135 -0.6927 0.4681 40945TIP3 OH279408 8.028 0.332 0.601 0.2841 0.2918 0.1579 40945TIP3 H179409 7.997 0.421 0.587 2.1051 1.0318 0.5867 40945TIP3 H279410 8.068 0.307 0.518 -0.6070 -0.3218 -0.1057 40946TIP3 OH279411 10.859 2.432 1.404 -0.3669 -0.2919 -0.2482 40946TIP3 H179412 10.839 2.432 1.498 -0.8312 0.8580 -0.3264 40946TIP3 H279413 10.798 2.368 1.367 -1.2620 0.3691 0.0431 40947TIP3 OH279414 0.081 5.092 11.609 0.6117 0.2221 -0.1140 40947TIP3 H179415 0.073 5.184 11.584 1.4357 1.0964 2.5820 40947TIP3 H279416 0.150 5.057 11.553 0.3541 1.2514 -1.1009 40948TIP3 OH279417 4.924 8.310 3.573 0.2294 0.5829 -0.3176 40948TIP3 H179418 4.940 8.402 3.552 0.7628 1.1542 2.3094 40948TIP3 H279419 4.846 8.310 3.627 -1.0439 -0.8080 -2.0186 40949TIP3 OH279420 9.772 6.446 10.703 0.4463 0.4451 -0.0586 40949TIP3 H179421 9.691 6.398 10.684 0.1487 0.1854 1.6723 40949TIP3 H279422 9.840 6.379 10.702 0.1964 0.1403 1.2430 40950TIP3 OH279423 7.393 3.159 3.075 -0.1195 -0.0515 0.1803 40950TIP3 H179424 7.322 3.199 3.025 0.1432 1.9469 1.2989 40950TIP3 H279425 7.472 3.202 3.042 0.4207 -1.1411 0.0124 40951TIP3 OH279426 9.178 3.079 11.310 0.2893 0.0397 0.3494 40951TIP3 H179427 9.129 2.999 11.290 0.1343 -0.7139 3.3442 40951TIP3 H279428 9.262 3.047 11.343 -0.3526 0.9451 3.1107 40952TIP3 OH279429 11.391 5.059 8.870 -0.4198 0.0032 0.1271 40952TIP3 H179430 11.347 5.104 8.942 -0.3981 -0.0582 0.1784 40952TIP3 H279431 11.339 4.980 8.856 -1.3162 0.7351 -0.9084 40953TIP3 OH279432 0.916 4.140 8.878 -0.1914 0.3630 0.2994 40953TIP3 H179433 0.845 4.122 8.817 0.2564 0.2179 -0.1915 40953TIP3 H279434 0.976 4.197 8.829 1.5178 -1.8813 -0.3995 40954TIP3 OH279435 11.679 5.005 1.075 0.4891 -0.4028 -0.7265 40954TIP3 H179436 11.644 4.945 1.009 0.1512 -0.3247 -0.6190 40954TIP3 H279437 11.621 5.081 1.072 0.4662 -0.4047 -0.3312 40955TIP3 OH279438 2.345 11.139 2.435 -0.1494 0.4336 -0.6104 40955TIP3 H179439 2.278 11.188 2.387 -2.1168 -2.0429 -0.5848 40955TIP3 H279440 2.318 11.145 2.526 -0.7600 -1.0656 -0.6586 40956TIP3 OH279441 0.623 7.150 10.830 -0.1941 -0.6709 0.1009 40956TIP3 H179442 0.698 7.091 10.835 0.1315 -0.2038 0.8116 40956TIP3 H279443 0.567 7.126 10.904 0.0076 -0.0056 0.4789 40957TIP3 OH279444 10.741 0.366 12.003 -0.5974 0.1313 -0.2944 40957TIP3 H179445 10.669 0.370 12.066 0.8597 -0.1759 1.4570 40957TIP3 H279446 10.802 0.435 12.031 0.5849 -0.7100 -0.7031 40958TIP3 OH279447 7.528 0.068 10.930 -0.1323 -0.0099 0.0290 40958TIP3 H179448 7.499 -0.022 10.941 1.3096 -0.4556 0.3777 40958TIP3 H279449 7.454 0.121 10.960 -0.7708 -1.0744 0.3856 40959TIP3 OH279450 10.706 3.745 0.001 0.0034 0.6358 0.3214 40959TIP3 H179451 10.713 3.747 0.097 0.5471 -1.2330 0.3689 40959TIP3 H279452 10.625 3.697 -0.016 1.3775 -1.7111 -0.0729 40960TIP3 OH279453 2.241 4.663 9.074 0.1636 0.2176 -0.0719 40960TIP3 H179454 2.259 4.741 9.021 0.8990 0.2533 0.2159 40960TIP3 H279455 2.328 4.630 9.098 -0.0449 -2.1093 -2.1987 40961TIP3 OH279456 7.066 4.210 2.802 -0.6016 -0.4177 0.2445 40961TIP3 H179457 6.981 4.240 2.770 0.1263 0.5208 -0.8606 40961TIP3 H279458 7.049 4.122 2.836 -2.1627 0.0559 0.7804 40962TIP3 OH279459 8.276 0.296 2.866 -0.4019 0.0588 0.0598 40962TIP3 H179460 8.321 0.240 2.804 -0.4358 -0.6562 0.6696 40962TIP3 H279461 8.339 0.310 2.937 -1.6524 -2.4778 1.8423 40963TIP3 OH279462 8.075 5.447 12.083 -0.2673 -0.2405 -0.4741 40963TIP3 H179463 8.155 5.498 12.093 -0.2335 -0.3091 -0.3967 40963TIP3 H279464 8.076 5.418 11.992 0.2756 -1.0468 -0.2209 40964TIP3 OH279465 10.101 7.376 3.086 0.4369 0.1982 -0.8066 40964TIP3 H179466 10.082 7.462 3.124 -0.6688 0.5249 -2.0298 40964TIP3 H279467 10.165 7.337 3.145 0.8013 1.7814 -0.1140 40965TIP3 OH279468 10.840 9.251 12.490 0.1062 0.6681 -0.5352 40965TIP3 H179469 10.869 9.286 12.574 0.7414 -1.4572 0.1864 40965TIP3 H279470 10.920 9.215 12.451 -0.8044 -1.9021 -0.2200 40966TIP3 OH279471 10.481 3.900 11.771 -0.2223 0.5043 -0.0868 40966TIP3 H179472 10.408 3.880 11.713 0.5267 -0.5448 -0.6883 40966TIP3 H279473 10.442 3.904 11.858 -1.0955 0.5800 -0.4745 40967TIP3 OH279474 4.518 1.047 9.163 0.3620 -0.0209 0.1979 40967TIP3 H179475 4.449 1.025 9.100 1.0526 0.2388 -0.6693 40967TIP3 H279476 4.521 1.142 9.163 -0.2528 0.0199 1.3352 40968TIP3 OH279477 4.174 4.027 0.573 0.5294 -0.1003 -0.5433 40968TIP3 H179478 4.264 4.046 0.601 0.1785 0.0944 0.4961 40968TIP3 H279479 4.143 4.109 0.535 0.0575 0.5608 1.1454 40969TIP3 OH279480 7.938 2.160 0.849 -0.7538 0.0339 -0.4171 40969TIP3 H179481 7.973 2.171 0.937 0.4604 -2.6643 -0.4639 40969TIP3 H279482 7.967 2.072 0.822 -0.9411 0.8065 -3.5614 40970TIP3 OH279483 4.422 5.827 11.086 0.6077 0.4535 0.0438 40970TIP3 H179484 4.459 5.794 11.167 -0.9325 0.6408 0.8684 40970TIP3 H279485 4.434 5.922 11.091 -1.0326 0.6479 0.9139 40971TIP3 OH279486 10.830 6.503 11.144 0.2410 0.2913 0.3427 40971TIP3 H179487 10.854 6.488 11.236 0.4640 3.2622 0.8694 40971TIP3 H279488 10.767 6.433 11.125 0.8127 -0.9267 2.4617 40972TIP3 OH279489 9.307 3.324 7.805 0.0220 -0.3935 -0.5320 40972TIP3 H179490 9.271 3.262 7.741 2.6981 -0.0714 -2.5301 40972TIP3 H279491 9.352 3.269 7.869 -1.7905 -0.6745 0.5380 40973TIP3 OH279492 9.316 10.046 3.610 0.7593 -0.3936 0.1375 40973TIP3 H179493 9.235 10.022 3.655 -1.2750 1.9351 -1.9622 40973TIP3 H279494 9.306 10.009 3.522 1.2925 1.1177 -0.5865 40974TIP3 OH279495 5.835 8.368 3.364 0.2030 -0.3863 -0.6434 40974TIP3 H179496 5.765 8.315 3.325 -0.9143 0.4707 0.1362 40974TIP3 H279497 5.789 8.439 3.409 1.5511 -0.1545 0.4263 40975TIP3 OH279498 9.565 1.462 1.148 -0.5007 0.0703 0.0452 40975TIP3 H179499 9.488 1.505 1.186 -0.2611 0.4719 0.0839 40975TIP3 H279500 9.539 1.441 1.059 -0.5850 0.3990 -0.0095 40976TIP3 OH279501 3.898 9.325 1.610 -0.5132 -0.2328 0.2406 40976TIP3 H179502 3.940 9.377 1.542 0.8968 -0.5281 0.8334 40976TIP3 H279503 3.807 9.355 1.612 -0.2938 0.5580 -0.9913 40977TIP3 OH279504 9.341 11.528 4.015 -0.2375 -0.3148 -0.4475 40977TIP3 H179505 9.422 11.516 4.065 -0.1442 1.0485 -0.2418 40977TIP3 H279506 9.371 11.539 3.924 -0.1257 0.7702 -0.2938 40978TIP3 OH279507 1.304 0.511 12.615 -0.4483 0.5038 0.0456 40978TIP3 H179508 1.233 0.567 12.584 -0.4380 0.0334 -0.8768 40978TIP3 H279509 1.279 0.423 12.585 0.7445 0.3991 -0.7076 40979TIP3 OH279510 4.668 8.978 3.066 -0.2240 -0.1598 0.0401 40979TIP3 H179511 4.674 8.957 3.159 0.7419 0.3136 0.0914 40979TIP3 H279512 4.598 8.922 3.034 -1.5197 0.6431 1.3294 40980TIP3 OH279513 0.365 8.749 3.211 0.1323 -0.4010 -0.5125 40980TIP3 H179514 0.319 8.701 3.142 0.8115 -1.7352 -0.0617 40980TIP3 H279515 0.380 8.685 3.280 1.1254 0.4412 0.0869 40981TIP3 OH279516 3.738 9.967 1.049 -0.3191 0.4129 -0.3751 40981TIP3 H179517 3.786 10.011 1.119 -0.5329 -1.9960 1.4162 40981TIP3 H279518 3.806 9.929 0.993 -0.1589 1.2396 -0.7615 40982TIP3 OH279519 11.066 10.228 2.816 -0.2060 0.5731 0.0813 40982TIP3 H179520 11.151 10.272 2.811 1.0163 -1.7843 -3.9390 40982TIP3 H279521 11.004 10.293 2.782 0.4896 1.2760 0.1227 40983TIP3 OH279522 10.434 4.257 4.557 0.0052 0.6276 -0.0945 40983TIP3 H179523 10.357 4.263 4.501 -0.7555 0.9971 0.9603 40983TIP3 H279524 10.399 4.232 4.643 1.1906 -0.4607 0.1029 40984TIP3 OH279525 9.511 6.836 12.141 0.5645 0.3552 0.1794 40984TIP3 H179526 9.493 6.769 12.074 -1.0695 -0.2873 1.1947 40984TIP3 H279527 9.544 6.911 12.092 0.5128 -0.5032 -1.2166 40985TIP3 OH279528 6.119 6.163 0.571 -0.2143 -0.0622 0.1679 40985TIP3 H179529 6.090 6.072 0.569 -0.9020 0.1458 0.2080 40985TIP3 H279530 6.206 6.160 0.609 -0.0451 -0.7518 -0.2593 40986TIP3 OH279531 4.181 3.741 2.034 0.2728 -0.3025 0.1735 40986TIP3 H179532 4.211 3.829 2.011 0.1229 -0.6484 -1.4767 40986TIP3 H279533 4.183 3.739 2.130 0.8887 1.2741 0.2214 40987TIP3 OH279534 9.735 3.612 1.131 0.3288 -0.4924 0.0192 40987TIP3 H179535 9.814 3.661 1.108 1.5479 -1.6172 1.6064 40987TIP3 H279536 9.739 3.533 1.077 -0.8703 0.3760 -1.4457 40988TIP3 OH279537 7.355 9.087 1.735 0.7030 -0.4261 -0.4062 40988TIP3 H179538 7.378 9.052 1.649 -0.9762 -1.3445 -0.5052 40988TIP3 H279539 7.283 9.148 1.718 1.4561 0.6792 0.1737 40989TIP3 OH279540 0.396 8.682 10.345 -0.0154 -0.2620 0.3498 40989TIP3 H179541 0.354 8.661 10.429 -0.4787 -0.6333 0.0316 40989TIP3 H279542 0.474 8.626 10.343 0.0854 -0.1304 0.6083 40990TIP3 OH279543 7.104 4.038 11.831 0.1932 -0.4983 0.4070 40990TIP3 H179544 7.072 4.128 11.823 -1.2364 -0.8450 1.7198 40990TIP3 H279545 7.169 4.029 11.761 -1.4696 0.7518 -1.4052 40991TIP3 OH279546 9.118 2.597 8.361 0.3450 0.3225 -0.4810 40991TIP3 H179547 9.142 2.667 8.422 -0.4311 0.7606 -0.6666 40991TIP3 H279548 9.188 2.599 8.295 -0.6291 2.2297 -1.5444 40992TIP3 OH279549 2.346 2.030 12.317 -0.0909 0.0643 0.4605 40992TIP3 H179550 2.327 2.108 12.264 -0.7091 -0.0775 0.4670 40992TIP3 H279551 2.339 1.957 12.255 1.0706 0.0577 0.3233 40993TIP3 OH279552 5.256 11.635 1.492 -0.2874 -0.0207 0.2232 40993TIP3 H179553 5.267 11.540 1.487 0.4965 0.0602 0.3616 40993TIP3 H279554 5.289 11.658 1.579 -0.5479 0.3738 0.2205 40994TIP3 OH279555 0.703 5.087 0.358 0.0703 -0.5558 -0.6346 40994TIP3 H179556 0.776 5.145 0.383 -0.5748 0.4360 -0.9718 40994TIP3 H279557 0.660 5.066 0.441 0.3037 -0.5391 -0.5094 40995TIP3 OH279558 11.807 3.797 12.836 -0.4630 -0.0464 -0.4442 40995TIP3 H179559 11.784 3.765 12.923 0.1603 -1.7230 -0.8605 40995TIP3 H279560 11.780 3.889 12.836 -2.2355 -0.5195 0.8527 40996TIP3 OH279561 6.791 9.690 4.560 0.5977 0.4420 0.1940 40996TIP3 H179562 6.760 9.620 4.502 -0.6219 0.9185 0.2548 40996TIP3 H279563 6.857 9.736 4.509 -0.2960 0.7108 -0.7264 40997TIP3 OH279564 5.920 10.361 0.706 -0.8945 0.2347 -0.8080 40997TIP3 H179565 5.855 10.430 0.719 -0.6777 0.4248 -0.7326 40997TIP3 H279566 5.969 10.357 0.788 -0.9864 -0.0961 -0.7662 40998TIP3 OH279567 5.488 8.131 3.002 0.2423 0.2144 0.0075 40998TIP3 H179568 5.394 8.112 2.996 0.0760 0.6319 1.1965 40998TIP3 H279569 5.494 8.226 2.995 0.5270 0.2381 0.5573 40999TIP3 OH279570 11.891 1.004 9.545 0.0507 0.3843 0.2380 40999TIP3 H179571 11.872 1.093 9.514 0.3832 0.0744 -0.9249 40999TIP3 H279572 11.807 0.972 9.578 0.3186 1.7772 2.5007 41000TIP3 OH279573 0.371 0.224 9.903 -0.1876 0.0408 0.5316 41000TIP3 H179574 0.326 0.287 9.960 -1.3255 0.1833 -0.4743 41000TIP3 H279575 0.463 0.250 9.906 -0.4227 0.8461 1.2702 41001TIP3 OH279576 9.804 8.197 10.054 0.0985 0.2747 0.9124 41001TIP3 H179577 9.744 8.271 10.048 -1.4088 -0.9047 0.7451 41001TIP3 H279578 9.800 8.156 9.968 0.0038 -0.6405 1.3307 41002TIP3 OH279579 7.218 9.364 2.760 -0.0653 -0.8231 -0.0689 41002TIP3 H179580 7.313 9.371 2.752 -0.1042 -0.2113 -0.0665 41002TIP3 H279581 7.187 9.453 2.748 -0.8193 -1.3336 -2.3868 41003TIP3 OH279582 4.963 6.018 12.831 0.3383 0.0395 -0.3645 41003TIP3 H179583 5.002 6.022 12.918 -1.5974 1.0101 0.5251 41003TIP3 H279584 4.977 6.105 12.794 0.5155 -0.1371 -0.7106 41004TIP3 OH279585 4.935 9.281 11.023 -0.0344 -0.1177 -0.0305 41004TIP3 H179586 4.848 9.316 11.043 0.0868 -0.5516 1.3567 41004TIP3 H279587 4.984 9.293 11.104 0.7793 -1.1814 -0.3534 41005TIP3 OH279588 1.676 3.505 3.482 -0.0336 -0.3665 0.2343 41005TIP3 H179589 1.700 3.462 3.564 -1.3528 -1.1499 0.2376 41005TIP3 H279590 1.716 3.452 3.414 1.2113 0.3848 0.3545 41006TIP3 OH279591 6.355 6.264 8.419 -0.1010 0.0431 0.0841 41006TIP3 H179592 6.305 6.332 8.464 1.0570 0.3652 0.9305 41006TIP3 H279593 6.446 6.293 8.423 0.4401 -1.5658 0.5234 41007TIP3 OH279594 2.015 2.784 8.550 -0.4011 -0.3473 0.1390 41007TIP3 H179595 1.939 2.807 8.496 -0.8967 0.5130 1.1718 41007TIP3 H279596 2.010 2.843 8.625 2.3294 1.1321 -0.6551 41008TIP3 OH279597 11.290 8.244 4.500 0.4389 -0.0738 -0.5598 41008TIP3 H179598 11.288 8.336 4.525 -0.3226 0.1307 -1.3424 41008TIP3 H279599 11.249 8.198 4.573 -1.3287 0.4634 -1.1593 41009TIP3 OH279600 7.008 1.071 2.030 -0.2360 0.3211 -0.3472 41009TIP3 H179601 7.061 1.079 2.110 -2.5725 1.4319 1.2133 41009TIP3 H279602 7.048 0.998 1.982 2.4038 0.8220 0.8712 41010TIP3 OH279603 7.800 4.894 11.767 -0.3835 0.5518 -0.0741 41010TIP3 H179604 7.744 4.866 11.839 1.8744 1.0528 2.0156 41010TIP3 H279605 7.861 4.821 11.754 0.7808 1.4273 0.2710 41011TIP3 OH279606 10.076 5.053 12.813 -0.0501 -0.4666 -0.0288 41011TIP3 H179607 10.089 5.121 12.747 -3.4069 -0.4163 -0.8602 41011TIP3 H279608 10.152 4.995 12.803 -0.2424 -0.3469 -3.8841 41012TIP3 OH279609 11.798 8.528 0.524 -0.3586 0.1100 0.7192 41012TIP3 H179610 11.841 8.613 0.514 1.3817 -0.9640 -2.5051 41012TIP3 H279611 11.839 8.489 0.601 -0.6992 1.8641 1.8427 41013TIP3 OH279612 0.411 8.365 12.270 -0.2109 0.2699 -0.6384 41013TIP3 H179613 0.475 8.303 12.304 1.3447 2.0602 -0.1542 41013TIP3 H279614 0.370 8.403 12.348 -0.9783 0.0695 -0.9281 41014TIP3 OH279615 9.821 1.570 9.508 0.1299 0.0996 0.6048 41014TIP3 H179616 9.777 1.634 9.565 -0.6929 -0.8127 1.0188 41014TIP3 H279617 9.872 1.624 9.447 0.6627 1.1240 1.8889 41015TIP3 OH279618 1.864 7.233 9.903 0.0341 -0.8555 0.1658 41015TIP3 H179619 1.933 7.266 9.960 -2.1296 2.7071 1.0474 41015TIP3 H279620 1.794 7.205 9.963 -0.7989 -0.6570 -0.6879 41016TIP3 OH279621 8.146 1.471 2.115 -0.1711 0.5505 -0.2153 41016TIP3 H179622 8.193 1.425 2.045 0.5804 -1.2535 1.3844 41016TIP3 H279623 8.215 1.508 2.170 -0.7263 1.0488 0.1592 41017TIP3 OH279624 6.901 10.261 11.347 -0.5561 -0.1617 -0.3512 41017TIP3 H179625 6.893 10.224 11.436 0.6050 -0.1047 -0.2100 41017TIP3 H279626 6.946 10.193 11.297 -1.0912 -0.1387 -0.8676 41018TIP3 OH279627 7.342 8.733 0.471 0.5029 0.1329 0.0983 41018TIP3 H179628 7.313 8.805 0.415 -1.1492 -0.0695 0.6517 41018TIP3 H279629 7.405 8.774 0.530 2.0106 0.4236 -1.6213 41019TIP3 OH279630 0.047 10.711 2.167 0.3409 0.1877 -0.4162 41019TIP3 H179631 0.114 10.773 2.138 -1.2082 1.2859 -1.8319 41019TIP3 H279632 0.025 10.740 2.255 0.3165 1.0817 -0.7029 41020TIP3 OH279633 11.411 8.447 9.688 -0.1658 -0.6184 0.3773 41020TIP3 H179634 11.434 8.512 9.755 -0.8661 -0.5910 0.6021 41020TIP3 H279635 11.316 8.450 9.684 -0.1336 -0.4322 -0.8146 41021TIP3 OH279636 5.485 0.826 11.730 -0.3814 -0.7318 0.4671 41021TIP3 H179637 5.547 0.753 11.731 -0.9799 -1.3081 -0.8968 41021TIP3 H279638 5.540 0.905 11.727 0.3298 -1.2459 -1.3704 41022TIP3 OH279639 0.386 4.891 8.404 -1.0104 -0.1577 0.5456 41022TIP3 H179640 0.318 4.898 8.337 -0.1794 2.3287 -0.1279 41022TIP3 H279641 0.383 4.974 8.451 1.5151 0.0423 0.5063 41023TIP3 OH279642 3.424 3.909 2.834 -0.2195 0.2429 0.2425 41023TIP3 H179643 3.412 4.003 2.819 -0.9214 0.1204 -0.0240 41023TIP3 H279644 3.461 3.877 2.752 -0.6348 0.1758 0.0785 41024TIP3 OH279645 8.706 5.649 4.867 0.3285 0.2104 -0.2522 41024TIP3 H179646 8.682 5.742 4.862 1.5100 0.5047 -0.8455 41024TIP3 H279647 8.752 5.632 4.785 0.1428 -0.9097 -0.1442 41025TIP3 OH279648 6.469 5.625 1.369 -0.1465 0.0467 0.0982 41025TIP3 H179649 6.390 5.592 1.325 -1.2297 0.6760 1.4698 41025TIP3 H279650 6.447 5.620 1.462 1.3511 0.4879 0.4895 41026TIP3 OH279651 1.281 0.338 9.825 0.1769 0.2155 0.2817 41026TIP3 H179652 1.221 0.389 9.879 -0.7907 0.2482 -0.7849 41026TIP3 H279653 1.348 0.400 9.796 -1.8497 1.3942 -2.3182 41027TIP3 OH279654 8.531 8.763 1.879 -0.1436 -0.1919 0.2035 41027TIP3 H179655 8.581 8.844 1.880 0.6968 -0.6931 -0.1839 41027TIP3 H279656 8.566 8.714 1.805 -0.3220 -1.1097 0.7091 41028TIP3 OH279657 3.121 10.783 1.391 -0.1862 -0.2908 0.1732 41028TIP3 H179658 3.199 10.759 1.341 0.1646 0.2583 0.4504 41028TIP3 H279659 3.137 10.873 1.420 -1.4336 0.2592 -0.7505 41029TIP3 OH279660 7.079 5.583 12.427 -0.1376 -0.3560 -0.8398 41029TIP3 H179661 7.028 5.519 12.377 -0.9840 -0.4268 0.0825 41029TIP3 H279662 7.014 5.644 12.462 0.4114 -0.4258 0.3457 41030TIP3 OH279663 11.353 0.051 0.732 -0.9149 0.2258 0.1792 41030TIP3 H179664 11.328 0.120 0.671 0.2291 -0.1038 -0.6795 41030TIP3 H279665 11.443 0.071 0.757 -1.4656 0.5562 2.0716 41031TIP3 OH279666 1.534 7.146 0.892 0.8918 -0.1516 0.3854 41031TIP3 H179667 1.494 7.155 0.978 0.8137 0.4210 0.2881 41031TIP3 H279668 1.561 7.054 0.888 -0.8706 -0.6957 0.2400 41032TIP3 OH279669 7.941 8.741 8.883 -0.0248 -0.2950 0.2891 41032TIP3 H179670 7.938 8.738 8.787 -1.3550 0.1926 0.2932 41032TIP3 H279671 7.981 8.658 8.908 0.0206 -0.5779 -0.6854 41033TIP3 OH279672 8.167 9.975 9.616 0.1257 0.0784 0.2517 41033TIP3 H179673 8.099 9.935 9.669 0.7395 -2.6283 -0.8520 41033TIP3 H279674 8.136 9.967 9.526 1.0351 0.5932 -0.1303 41034TIP3 OH279675 10.652 7.364 10.351 -0.0590 -0.1988 -0.1814 41034TIP3 H179676 10.558 7.375 10.334 -0.1869 -1.5578 -0.4795 41034TIP3 H279677 10.662 7.383 10.445 -0.8410 -1.1465 0.1110 41035TIP3 OH279678 8.954 5.406 9.295 -0.3235 -0.1495 -0.6194 41035TIP3 H179679 8.977 5.442 9.210 1.2135 0.3102 -0.0407 41035TIP3 H279680 8.907 5.478 9.339 0.0182 0.0710 -0.6101 41036TIP3 OH279681 7.602 9.887 4.537 0.1932 0.4755 0.2875 41036TIP3 H179682 7.537 9.910 4.471 0.9079 0.0907 -0.5695 41036TIP3 H279683 7.635 9.971 4.569 -0.3700 0.6651 0.3772 41037TIP3 OH279684 4.494 6.790 1.475 -0.2913 0.2272 0.3714 41037TIP3 H179685 4.429 6.740 1.524 -0.2164 -0.0969 0.1488 41037TIP3 H279686 4.561 6.725 1.453 -1.0832 -0.0016 -1.5426 41038TIP3 OH279687 7.478 9.696 12.163 -0.1173 0.6400 -0.4233 41038TIP3 H179688 7.541 9.624 12.163 -0.4569 0.3346 0.3023 41038TIP3 H279689 7.486 9.735 12.250 -2.1725 -0.5240 0.3715 41039TIP3 OH279690 11.654 1.538 11.931 0.1716 0.0727 0.5524 41039TIP3 H179691 11.596 1.550 12.007 0.4829 0.0812 0.7924 41039TIP3 H279692 11.714 1.469 11.958 0.8958 0.7302 0.6868 41040TIP3 OH279693 5.289 4.330 1.643 0.0534 0.1375 -0.0742 41040TIP3 H179694 5.200 4.295 1.649 0.4513 -0.8156 0.3872 41040TIP3 H279695 5.305 4.370 1.728 -0.7979 2.4867 -0.9519 41041TIP3 OH279696 5.765 8.204 2.131 -0.6619 -0.6358 -0.0790 41041TIP3 H179697 5.812 8.283 2.157 -1.3596 -0.0439 -0.5802 41041TIP3 H279698 5.732 8.168 2.213 2.1856 -2.1085 0.5512 41042TIP3 OH279699 1.706 7.688 1.799 0.4523 0.3116 -0.4012 41042TIP3 H179700 1.749 7.771 1.814 -1.8911 1.7496 -1.1276 41042TIP3 H279701 1.625 7.710 1.752 -0.3730 -2.3381 -0.4244 41043TIP3 OH279702 5.917 7.409 12.044 -0.0792 -0.6798 -0.1539 41043TIP3 H179703 5.877 7.353 11.978 -1.1657 0.4309 -0.4609 41043TIP3 H279704 6.008 7.420 12.015 -0.9511 1.2178 -2.4723 41044TIP3 OH279705 0.577 3.995 10.648 0.3006 -0.5443 -0.2461 41044TIP3 H179706 0.583 3.912 10.602 -2.3631 -0.7961 -0.3326 41044TIP3 H279707 0.525 4.051 10.589 -0.8543 0.0145 1.2224 41045TIP3 OH279708 5.647 6.063 3.047 0.0038 0.2804 0.5554 41045TIP3 H179709 5.714 6.130 3.038 -0.0717 0.2542 -0.3350 41045TIP3 H279710 5.567 6.106 3.015 -0.2899 0.1403 1.0955 41046TIP3 OH279711 4.549 9.106 9.278 -0.0511 0.2211 -0.1430 41046TIP3 H179712 4.576 9.190 9.314 -0.9617 0.5787 -0.2584 41046TIP3 H279713 4.556 9.116 9.183 -2.5169 1.0610 -0.3105 41047TIP3 OH279714 5.784 10.384 10.663 -0.1632 0.7298 0.0946 41047TIP3 H179715 5.728 10.345 10.596 -0.5676 0.5079 0.5563 41047TIP3 H279716 5.788 10.318 10.732 0.5896 0.7836 0.1091 41048TIP3 OH279717 9.555 9.934 10.660 -0.1832 -0.2616 -0.2840 41048TIP3 H179718 9.490 9.871 10.628 0.6560 -0.1100 -2.4984 41048TIP3 H279719 9.584 9.898 10.744 -0.8080 -2.0446 -0.7760 41049TIP3 OH279720 8.979 5.100 3.993 0.3522 -0.4604 0.4416 41049TIP3 H179721 8.960 5.045 4.069 -1.5495 2.1222 2.0132 41049TIP3 H279722 8.901 5.154 3.983 1.6408 1.1691 -1.6831 41050TIP3 OH279723 2.533 0.249 1.499 -0.2412 0.0522 0.2339 41050TIP3 H179724 2.628 0.241 1.509 -0.0262 1.7173 -0.2416 41050TIP3 H279725 2.501 0.269 1.587 -0.1471 -0.3300 0.3595 41051TIP3 OH279726 8.406 11.217 1.264 -0.0229 -0.3077 -0.0292 41051TIP3 H179727 8.402 11.299 1.313 -1.6290 0.0665 -0.7018 41051TIP3 H279728 8.491 11.220 1.220 0.4833 0.3874 0.9639 41052TIP3 OH279729 4.971 9.773 1.162 0.4904 -0.2576 -0.6565 41052TIP3 H179730 4.966 9.761 1.067 1.2671 -1.4166 -0.5658 41052TIP3 H279731 4.879 9.769 1.191 0.4266 -3.7676 -0.9632 41053TIP3 OH279732 0.048 6.320 10.959 -0.3033 -0.1380 -0.1548 41053TIP3 H179733 0.060 6.413 10.979 -0.0356 -0.0811 -0.5791 41053TIP3 H279734 -0.047 6.309 10.952 -0.3741 -0.0412 0.5647 41054TIP3 OH279735 0.692 11.800 0.156 -0.4750 0.0299 0.0728 41054TIP3 H179736 0.750 11.792 0.232 0.0456 2.4089 0.0003 41054TIP3 H279737 0.751 11.821 0.083 -1.2101 0.2416 -0.4691 41055TIP3 OH279738 5.440 0.307 11.912 -0.1826 0.5214 -0.1973 41055TIP3 H179739 5.503 0.294 11.841 0.5639 -0.5191 0.6126 41055TIP3 H279740 5.426 0.401 11.915 1.6234 0.8301 -0.1926 41056TIP3 OH279741 10.159 7.621 9.119 0.0616 0.1913 -0.0862 41056TIP3 H179742 10.202 7.539 9.093 1.0405 1.1196 -1.4861 41056TIP3 H279743 10.066 7.598 9.122 0.2873 -0.9053 -0.7423 41057TIP3 OH279744 11.778 5.217 3.111 0.1383 -0.4699 0.5502 41057TIP3 H179745 11.739 5.178 3.189 1.2718 -2.4463 0.1998 41057TIP3 H279746 11.838 5.283 3.145 1.1610 -1.8088 1.4433 41058TIP3 OH279747 7.476 3.154 10.345 0.7459 -0.2078 -0.5199 41058TIP3 H179748 7.562 3.192 10.360 0.7833 -0.6283 0.4115 41058TIP3 H279749 7.490 3.088 10.277 0.9667 0.3687 -1.0453 41059TIP3 OH279750 0.022 11.672 9.032 0.2922 0.5646 0.0584 41059TIP3 H179751 -0.004 11.617 8.958 -1.9108 0.3619 0.9059 41059TIP3 H279752 0.053 11.610 9.098 1.7742 0.7057 -0.4783 41060TIP3 OH279753 11.632 1.160 11.763 0.1811 0.0754 0.0488 41060TIP3 H179754 11.558 1.159 11.824 -0.6310 1.9612 -0.8318 41060TIP3 H279755 11.638 1.251 11.734 0.6834 -0.6958 -2.5123 41061TIP3 OH279756 3.100 2.751 8.566 -0.0237 0.0797 0.0482 41061TIP3 H179757 3.132 2.790 8.484 1.1974 0.0589 0.4927 41061TIP3 H279758 3.140 2.805 8.635 -0.9231 0.0060 0.6420 41062TIP3 OH279759 8.567 10.062 9.148 0.0171 0.3148 0.4952 41062TIP3 H179760 8.558 10.108 9.231 -1.3299 -0.3554 0.7433 41062TIP3 H279761 8.479 10.063 9.110 0.1460 -1.2308 0.0883 41063TIP3 OH279762 3.483 5.669 8.676 0.3507 -0.0921 -0.1221 41063TIP3 H179763 3.544 5.658 8.604 -0.3356 -0.5334 -0.6455 41063TIP3 H279764 3.513 5.608 8.743 0.8186 0.1132 -0.1390 41064TIP3 OH279765 4.995 6.682 8.182 0.4300 0.2364 -0.3379 41064TIP3 H179766 4.998 6.627 8.260 -0.2198 -0.8860 -1.0826 41064TIP3 H279767 5.032 6.628 8.112 2.4885 1.7787 -0.5302 41065TIP3 OH279768 7.737 0.596 3.932 0.1268 -0.4029 -0.4007 41065TIP3 H179769 7.737 0.670 3.992 -0.1994 -0.9260 0.2687 41065TIP3 H279770 7.696 0.629 3.853 -1.2296 -0.2020 0.3466 41066TIP3 OH279771 4.093 5.893 0.308 0.5377 0.3721 0.1531 41066TIP3 H179772 4.059 5.815 0.264 2.3879 -0.3040 -0.1577 41066TIP3 H279773 4.021 5.922 0.365 -0.1271 -1.6465 0.4073 41067TIP3 OH279774 11.452 3.413 10.035 0.3672 -0.0333 -0.1548 41067TIP3 H179775 11.445 3.390 10.127 0.9763 -1.2448 -0.3904 41067TIP3 H279776 11.437 3.508 10.032 0.8929 0.1066 1.2395 41068TIP3 OH279777 5.709 1.894 2.539 -0.3740 -0.1083 0.4956 41068TIP3 H179778 5.713 1.983 2.573 -0.3212 0.0658 0.0405 41068TIP3 H279779 5.615 1.873 2.538 -0.3663 -0.1606 0.8641 41069TIP3 OH279780 0.938 6.371 10.341 -0.0569 -0.1969 -0.1140 41069TIP3 H179781 0.875 6.315 10.297 -0.5177 0.8230 -0.7794 41069TIP3 H279782 0.898 6.458 10.340 0.5639 0.1282 1.0441 41070TIP3 OH279783 11.436 9.936 12.299 0.5112 0.1088 -0.1010 41070TIP3 H179784 11.529 9.943 12.320 0.6731 1.2359 -1.0751 41070TIP3 H279785 11.395 10.011 12.342 0.4570 0.9701 -1.5560 41071TIP3 OH279786 2.673 9.318 1.908 -0.1833 -0.1363 -0.2626 41071TIP3 H179787 2.649 9.401 1.949 1.4430 0.0748 0.3057 41071TIP3 H279788 2.681 9.338 1.814 0.7003 0.4809 -0.0629 41072TIP3 OH279789 5.685 6.029 11.567 -0.0863 0.0163 -0.1204 41072TIP3 H179790 5.754 6.038 11.633 -0.0431 -1.0032 -0.0178 41072TIP3 H279791 5.613 6.081 11.602 0.0296 -0.2897 0.6013 41073TIP3 OH279792 8.222 8.702 8.489 0.0724 -0.3928 -0.0844 41073TIP3 H179793 8.276 8.712 8.567 -0.0508 -2.5865 0.3379 41073TIP3 H279794 8.281 8.721 8.416 0.9150 -0.9106 0.4466 41074TIP3 OH279795 11.235 8.283 8.601 0.1498 0.6030 0.2529 41074TIP3 H179796 11.293 8.260 8.528 0.1377 0.0467 0.4072 41074TIP3 H279797 11.231 8.378 8.600 1.4292 0.6751 0.5177 41075TIP3 OH279798 10.088 1.022 12.526 0.0391 0.3152 0.5796 41075TIP3 H179799 10.180 1.040 12.547 0.6712 -1.2969 -0.5930 41075TIP3 H279800 10.040 1.093 12.569 1.7053 0.5136 2.2932 41076TIP3 OH279801 6.933 5.056 11.001 -0.6926 -0.1146 -0.4670 41076TIP3 H179802 6.960 5.137 11.046 -0.5557 -1.0603 1.2197 41076TIP3 H279803 6.980 4.986 11.047 -0.8030 -1.1788 -1.9062 41077TIP3 OH279804 4.680 7.613 8.606 0.0800 -0.0777 -0.3862 41077TIP3 H179805 4.732 7.673 8.554 -1.8640 0.3793 -1.8995 41077TIP3 H279806 4.655 7.543 8.546 1.3451 -1.8773 1.0521 41078TIP3 OH279807 6.449 6.011 1.293 -0.7541 0.0158 -0.0447 41078TIP3 H179808 6.483 6.092 1.332 -0.0675 -0.4003 0.2645 41078TIP3 H279809 6.409 5.964 1.367 0.1527 -0.5747 0.0911 41079TIP3 OH279810 10.303 3.766 12.900 -0.3568 -0.1253 -0.5326 41079TIP3 H179811 10.288 3.846 12.950 -1.3472 -0.6048 -0.0291 41079TIP3 H279812 10.357 3.712 12.957 0.4969 0.2467 -0.9606 41080TIP3 OH279813 0.424 2.823 10.065 -0.1938 0.0481 -0.2936 41080TIP3 H179814 0.363 2.824 9.991 -2.3321 0.4755 1.3490 41080TIP3 H279815 0.455 2.913 10.071 -0.7322 0.2311 -0.1495 41081TIP3 OH279816 4.060 0.229 9.908 0.6923 -0.0066 0.8501 41081TIP3 H179817 4.136 0.195 9.861 0.4837 0.3573 0.2430 41081TIP3 H279818 4.085 0.225 10.000 1.3454 -0.1369 0.6706 41082TIP3 OH279819 2.570 5.778 3.493 -0.0759 0.6508 -0.1156 41082TIP3 H179820 2.566 5.753 3.585 0.4358 0.2222 -0.2051 41082TIP3 H279821 2.553 5.697 3.445 -1.4732 1.0921 -0.4054 41083TIP3 OH279822 4.244 1.098 10.487 0.1062 -0.0034 -0.4671 41083TIP3 H179823 4.327 1.055 10.506 0.3832 0.7212 0.0208 41083TIP3 H279824 4.206 1.116 10.573 -0.0261 0.6515 -0.6533 41084TIP3 OH279825 11.608 3.923 3.244 -0.0824 -0.0929 0.5988 41084TIP3 H179826 11.693 3.939 3.284 -0.0322 -0.0821 0.4883 41084TIP3 H279827 11.545 3.951 3.310 -0.0126 -0.7552 0.9576 41085TIP3 OH279828 5.499 1.137 11.257 -0.2838 0.7488 0.4533 41085TIP3 H179829 5.436 1.206 11.234 -0.5177 0.7090 0.9638 41085TIP3 H279830 5.464 1.098 11.337 0.7736 1.2064 1.1639 41086TIP3 OH279831 1.357 3.213 9.167 0.6723 -0.0016 0.3518 41086TIP3 H179832 1.262 3.221 9.178 0.5610 -0.9093 0.1197 41086TIP3 H279833 1.386 3.163 9.243 1.3193 2.2122 1.6546 41087TIP3 OH279834 2.809 1.451 8.108 0.0944 0.1285 -0.2257 41087TIP3 H179835 2.878 1.442 8.174 0.8349 -2.2115 -1.1952 41087TIP3 H279836 2.854 1.440 8.024 -1.1445 0.8540 -1.0275 41088TIP3 OH279837 8.054 5.562 1.934 0.2658 0.2407 0.1091 41088TIP3 H179838 8.089 5.509 2.005 -0.0782 0.0965 0.1772 41088TIP3 H279839 8.091 5.524 1.855 -0.1290 -0.2280 0.1434 41089TIP3 OH279840 1.026 5.636 12.051 -0.1646 -0.3447 -0.2688 41089TIP3 H179841 1.075 5.636 11.969 0.8925 -1.0847 0.3308 41089TIP3 H279842 1.088 5.604 12.116 -0.7002 1.0816 1.0121 41090TIP3 OH279843 5.239 11.405 3.422 -0.1630 -0.9882 -0.0462 41090TIP3 H179844 5.227 11.443 3.509 0.5257 -1.5639 0.3053 41090TIP3 H279845 5.243 11.480 3.363 -3.1417 -0.6025 0.0474 41091TIP3 OH279846 1.502 7.300 10.558 -0.2406 -0.0940 0.1122 41091TIP3 H179847 1.418 7.256 10.549 0.1020 -0.3629 -2.7220 41091TIP3 H279848 1.494 7.379 10.504 1.2396 -0.0420 -0.0902 41092TIP3 OH279849 7.156 6.230 10.213 -0.5859 -0.0428 -0.3777 41092TIP3 H179850 7.162 6.214 10.307 1.6684 -1.5451 -0.6902 41092TIP3 H279851 7.120 6.318 10.206 -0.5896 0.1951 1.8936 41093TIP3 OH279852 4.864 2.130 11.256 -0.1231 -0.2547 -0.1339 41093TIP3 H179853 4.915 2.061 11.298 2.2748 0.5372 -1.5692 41093TIP3 H279854 4.862 2.202 11.318 -2.9268 -1.5711 1.5199 41094TIP3 OH279855 6.505 7.184 0.580 -0.0785 0.2749 0.6163 41094TIP3 H179856 6.560 7.126 0.528 0.4612 0.8566 0.5393 41094TIP3 H279857 6.445 7.125 0.625 0.2253 -0.3181 0.2556 41095TIP3 OH279858 6.412 10.148 1.691 -0.0733 0.2048 0.0379 41095TIP3 H179859 6.371 10.088 1.753 -0.2458 0.4644 0.1784 41095TIP3 H279860 6.402 10.106 1.606 0.5642 -0.3677 0.2398 41096TIP3 OH279861 6.570 5.582 9.556 -0.3353 -0.2421 -0.5175 41096TIP3 H179862 6.573 5.622 9.469 -1.7952 -0.9357 -0.9108 41096TIP3 H279863 6.508 5.635 9.605 0.9791 0.5505 0.3441 41097TIP3 OH279864 7.673 0.381 10.450 0.0562 -0.3227 0.7008 41097TIP3 H179865 7.731 0.391 10.374 -1.9760 1.2069 -0.7601 41097TIP3 H279866 7.680 0.465 10.496 -0.0639 -0.5937 1.2117 41098TIP3 OH279867 2.869 3.458 4.189 0.2838 0.0859 -0.6739 41098TIP3 H179868 2.845 3.369 4.212 1.4802 0.0643 0.6413 41098TIP3 H279869 2.799 3.512 4.225 0.5172 -0.1917 0.2018 41099TIP3 OH279870 4.247 10.027 4.188 0.2437 0.0529 0.1574 41099TIP3 H179871 4.303 9.981 4.126 2.0148 1.6313 0.4888 41099TIP3 H279872 4.277 9.997 4.274 -0.2112 0.0731 0.3304 41100TIP3 OH279873 0.169 3.517 1.266 0.4741 0.7038 -0.2632 41100TIP3 H179874 0.239 3.460 1.297 -0.5376 -0.5794 -0.2096 41100TIP3 H279875 0.200 3.550 1.182 2.3935 2.6113 1.1008 41101TIP3 OH279876 6.248 0.825 1.049 0.3809 -0.5851 -0.0182 41101TIP3 H179877 6.253 0.906 0.998 2.7231 -0.6921 -0.0838 41101TIP3 H279878 6.182 0.772 1.003 -2.1201 1.6632 0.7346 41102TIP3 OH279879 11.813 1.023 10.640 0.1794 0.2889 0.0292 41102TIP3 H179880 11.763 0.978 10.708 0.5639 -1.5318 -0.8325 41102TIP3 H279881 11.757 1.019 10.562 1.3255 -1.1815 -0.7688 41103TIP3 OH279882 6.026 10.776 2.757 -0.0518 -0.4400 -0.6298 41103TIP3 H179883 6.071 10.783 2.673 -1.5549 -0.8707 -1.4863 41103TIP3 H279884 5.945 10.825 2.745 0.4971 1.0504 1.1621 41104TIP3 OH279885 6.970 5.751 4.291 0.5108 0.1057 0.5766 41104TIP3 H179886 7.006 5.663 4.300 -0.7020 -0.3299 1.6004 41104TIP3 H279887 6.885 5.746 4.336 -0.5245 1.2412 -1.1272 41105TIP3 OH279888 6.199 4.292 0.575 0.2905 -0.1320 0.6321 41105TIP3 H179889 6.107 4.266 0.584 0.7963 -1.3820 3.2822 41105TIP3 H279890 6.207 4.370 0.631 0.4143 1.4569 -1.4586 41106TIP3 OH279891 7.197 0.504 11.041 -0.0726 0.1328 0.3638 41106TIP3 H179892 7.230 0.592 11.057 -0.8050 0.4204 0.3330 41106TIP3 H279893 7.107 0.517 11.010 0.7300 -0.4697 -2.4935 41107TIP3 OH279894 7.624 8.189 9.165 0.0675 -0.1990 -0.3360 41107TIP3 H179895 7.697 8.208 9.105 -0.0213 0.3515 -0.2803 41107TIP3 H279896 7.639 8.099 9.193 -0.5637 -0.9122 -2.1199 41108TIP3 OH279897 5.019 6.254 8.591 -0.3787 0.1143 0.2614 41108TIP3 H179898 4.934 6.299 8.600 -1.0737 -1.5106 2.4848 41108TIP3 H279899 5.083 6.325 8.593 -1.5454 1.1971 1.2288 41109TIP3 OH279900 1.309 3.926 8.764 -0.0079 -0.4763 0.1263 41109TIP3 H179901 1.377 3.895 8.705 1.9399 3.9756 -0.3552 41109TIP3 H279902 1.348 3.921 8.851 -0.0121 -0.2450 0.1421 41110TIP3 OH279903 10.570 6.712 11.598 0.1362 0.3516 0.1959 41110TIP3 H179904 10.601 6.649 11.664 2.1083 1.3682 0.2882 41110TIP3 H279905 10.597 6.674 11.514 -0.4978 0.0901 0.1063 41111TIP3 OH279906 7.773 11.665 2.087 0.5683 -0.2265 -0.1970 41111TIP3 H179907 7.733 11.683 2.002 -1.3378 0.8301 0.8546 41111TIP3 H279908 7.754 11.573 2.104 -1.8212 0.3110 0.3960 41112TIP3 OH279909 8.183 1.855 1.914 0.0608 0.6676 -0.0060 41112TIP3 H179910 8.126 1.930 1.933 2.5241 2.3694 1.2718 41112TIP3 H279911 8.243 1.887 1.846 -0.6715 -1.2186 -1.6434 41113TIP3 OH279912 10.782 8.789 2.001 0.0633 -0.3518 0.5712 41113TIP3 H179913 10.716 8.763 2.065 0.6572 0.5332 1.5732 41113TIP3 H279914 10.794 8.883 2.015 1.1134 -0.3819 0.0064 41114TIP3 OH279915 4.413 8.306 10.478 0.4178 0.6162 -0.3607 41114TIP3 H179916 4.332 8.334 10.434 -0.2129 -1.4902 -0.6370 41114TIP3 H279917 4.388 8.296 10.570 0.0128 -1.1363 -0.6303 41115TIP3 OH279918 1.617 2.107 12.375 0.1131 0.1206 -0.2976 41115TIP3 H179919 1.562 2.152 12.311 0.3690 1.2890 0.2695 41115TIP3 H279920 1.669 2.177 12.414 2.4186 -1.0078 -1.1983 41116TIP3 OH279921 0.295 0.306 12.441 0.4848 0.1574 -0.3027 41116TIP3 H179922 0.244 0.321 12.361 -2.0197 0.2269 1.1890 41116TIP3 H279923 0.299 0.210 12.449 3.4090 0.0141 -1.9882 41117TIP3 OH279924 9.273 8.216 9.894 0.2721 0.3858 0.2777 41117TIP3 H179925 9.335 8.269 9.945 -0.5156 0.9779 0.6492 41117TIP3 H279926 9.186 8.246 9.923 -0.1941 -0.0537 -0.6115 41118TIP3 OH279927 5.435 4.616 12.701 -0.1956 -0.2843 0.4104 41118TIP3 H179928 5.528 4.592 12.708 0.6182 1.7801 -1.8894 41118TIP3 H279929 5.394 4.538 12.664 0.8743 -0.8172 0.2919 41119TIP3 OH279930 7.411 6.701 1.931 -0.3609 -0.3270 -0.1708 41119TIP3 H179931 7.385 6.707 1.839 -0.4123 0.3981 -0.1191 41119TIP3 H279932 7.365 6.774 1.974 -0.6933 -0.9287 0.5181 41120TIP3 OH279933 7.174 4.438 8.556 -0.6849 -0.2638 0.1609 41120TIP3 H179934 7.124 4.446 8.475 -1.4230 -1.8701 0.4243 41120TIP3 H279935 7.144 4.356 8.595 2.5900 -1.6693 0.0404 41121TIP3 OH279936 3.231 7.055 1.717 0.0635 -0.0387 0.3445 41121TIP3 H179937 3.297 7.062 1.648 -3.2304 -1.1660 -3.2863 41121TIP3 H279938 3.187 7.139 1.717 -1.9627 -0.9857 -1.4085 41122TIP3 OH279939 6.431 3.185 2.257 -0.2331 -0.5486 -0.1839 41122TIP3 H179940 6.365 3.146 2.314 -0.4851 1.3326 0.8789 41122TIP3 H279941 6.503 3.122 2.258 -1.0485 -1.5042 0.5754 41123TIP3 OH279942 8.815 10.963 10.366 -0.0542 0.4774 0.1267 41123TIP3 H179943 8.776 10.887 10.409 1.0715 -0.7229 -0.8880 41123TIP3 H279944 8.760 10.976 10.288 0.3165 0.1011 -0.1997 41124TIP3 OH279945 0.889 11.103 8.754 0.1727 -0.1229 0.2310 41124TIP3 H179946 0.834 11.099 8.676 -0.1058 0.5291 0.3927 41124TIP3 H279947 0.861 11.028 8.807 -1.9047 1.2778 1.2023 41125TIP3 OH279948 11.481 9.915 4.896 -0.0158 0.0832 -0.1923 41125TIP3 H179949 11.392 9.944 4.874 -0.7559 2.0646 4.3743 41125TIP3 H279950 11.536 9.990 4.877 0.8328 -1.0724 -2.8115 41126TIP3 OH279951 9.252 9.622 0.892 -0.2339 -0.2481 -0.0850 41126TIP3 H179952 9.251 9.565 0.969 1.3890 1.0940 1.0082 41126TIP3 H279953 9.209 9.702 0.921 1.2490 0.6280 -0.2480 41127TIP3 OH279954 6.946 2.534 11.267 0.6978 0.0364 0.2425 41127TIP3 H179955 6.905 2.563 11.186 -0.1830 0.7896 0.9290 41127TIP3 H279956 6.873 2.500 11.320 1.2105 -0.1805 0.8242 41128TIP3 OH279957 1.700 5.739 4.188 -0.9233 0.0190 0.0949 41128TIP3 H179958 1.736 5.797 4.255 4.0224 -1.6564 -0.7296 41128TIP3 H279959 1.679 5.658 4.235 1.4899 -0.7672 -0.0685 41129TIP3 OH279960 7.762 8.284 4.096 0.0701 0.0680 0.7290 41129TIP3 H179961 7.850 8.313 4.119 -0.1614 1.9193 -0.4477 41129TIP3 H279962 7.707 8.361 4.109 -0.4448 0.6802 -3.4368 41130TIP3 OH279963 6.371 0.105 3.082 0.0204 -0.1714 0.2695 41130TIP3 H179964 6.292 0.123 3.133 0.5626 -0.3741 1.2125 41130TIP3 H279965 6.426 0.183 3.095 0.1337 -0.1933 -0.0727 41131TIP3 OH279966 3.080 10.371 2.348 -0.4973 0.4243 0.2971 41131TIP3 H179967 3.093 10.430 2.274 -2.1869 0.4542 -0.0188 41131TIP3 H279968 3.067 10.285 2.309 -1.3825 0.4344 0.5390 41132TIP3 OH279969 11.334 9.701 0.588 0.6975 -0.1326 -0.1817 41132TIP3 H179970 11.414 9.670 0.547 1.1369 -0.5032 0.8957 41132TIP3 H279971 11.333 9.658 0.674 -0.8326 -0.4178 -0.3047 41133TIP3 OH279972 5.925 2.457 10.567 0.5910 -0.2085 -0.3076 41133TIP3 H179973 5.951 2.365 10.571 0.9897 -0.1370 -1.1127 41133TIP3 H279974 6.004 2.505 10.588 0.5232 -0.0371 -0.4429 41134TIP3 OH279975 4.780 3.577 8.745 -0.1062 0.0471 0.3613 41134TIP3 H179976 4.735 3.494 8.762 1.2083 -0.4570 1.5246 41134TIP3 H279977 4.738 3.640 8.803 -1.5078 0.3824 -0.9441 41135TIP3 OH279978 1.566 1.518 8.709 0.1093 -0.2524 0.0975 41135TIP3 H179979 1.544 1.608 8.732 -2.1925 -0.5439 -0.7103 41135TIP3 H279980 1.640 1.527 8.648 -1.3407 1.3064 -1.5760 41136TIP3 OH279981 8.301 6.005 10.693 0.4168 -0.3553 0.5289 41136TIP3 H179982 8.256 5.994 10.777 -1.9252 -1.2541 -0.7345 41136TIP3 H279983 8.362 5.931 10.689 -0.1614 -0.8750 1.0409 41137TIP3 OH279984 4.394 2.387 12.421 0.5006 -0.2693 0.0085 41137TIP3 H179985 4.356 2.473 12.403 0.1107 -0.4602 -0.1056 41137TIP3 H279986 4.469 2.381 12.362 -1.0138 -1.0548 -1.9551 41138TIP3 OH279987 7.018 7.873 2.271 0.1706 -0.1595 0.2310 41138TIP3 H179988 7.098 7.845 2.316 -0.5677 -0.0969 1.6573 41138TIP3 H279989 6.947 7.837 2.324 -0.7562 -0.0414 -0.8875 41139TIP3 OH279990 8.181 2.424 11.152 0.6781 0.3427 0.0541 41139TIP3 H179991 8.260 2.474 11.174 0.3475 0.1391 1.8202 41139TIP3 H279992 8.176 2.356 11.219 1.5801 -2.7324 -2.6953 41140TIP3 OH279993 2.904 8.506 8.837 -0.4263 -0.0793 0.2537 41140TIP3 H179994 2.996 8.500 8.863 -0.5883 1.3458 1.2448 41140TIP3 H279995 2.862 8.556 8.907 -1.4645 1.4523 -1.3730 41141TIP3 OH279996 3.798 1.957 3.415 0.1806 -0.1509 -0.0503 41141TIP3 H179997 3.761 1.967 3.327 -1.2257 -0.3592 0.4964 41141TIP3 H279998 3.877 1.904 3.402 -1.3328 -2.2985 -0.8993 41142TIP3 OH279999 10.634 11.156 3.400 -0.3353 0.5179 -0.2274 41142TIP3 H180000 10.715 11.112 3.425 -0.4047 0.1807 -0.5841 41142TIP3 H280001 10.579 11.151 3.478 -0.5026 -0.4125 -0.3982 41143TIP3 OH280002 6.549 3.851 9.818 -0.0048 0.4086 0.0307 41143TIP3 H180003 6.604 3.888 9.749 -1.6293 -0.3641 -1.7873 41143TIP3 H280004 6.585 3.886 9.899 2.1844 1.1320 -1.1608 41144TIP3 OH280005 1.051 3.962 12.408 0.5019 -0.4418 -0.1795 41144TIP3 H180006 1.050 4.038 12.350 1.6626 0.4907 0.9674 41144TIP3 H280007 1.116 3.903 12.370 -0.1359 -0.7179 -0.8683 41145TIP3 OH280008 2.828 0.318 9.966 0.0821 -0.4485 0.2526 41145TIP3 H180009 2.779 0.360 10.036 0.4025 0.1492 0.1240 41145TIP3 H280010 2.856 0.234 10.003 0.1350 -0.1970 0.7874 41146TIP3 OH280011 2.133 2.521 12.098 -0.0489 0.0578 0.2127 41146TIP3 H180012 2.133 2.566 12.182 -0.5872 -0.2445 0.3778 41146TIP3 H280013 2.086 2.579 12.039 0.8203 0.5345 -0.0344 41147TIP3 OH280014 11.845 11.341 9.100 0.0373 -0.3191 0.2226 41147TIP3 H180015 11.752 11.341 9.122 0.4896 -2.0022 2.4861 41147TIP3 H280016 11.861 11.256 9.059 0.3811 0.4781 -1.3846 41148TIP3 OH280017 1.385 10.469 8.527 0.0547 0.1044 -0.0571 41148TIP3 H180018 1.326 10.521 8.582 0.8810 0.7485 0.2310 41148TIP3 H280019 1.419 10.531 8.462 2.2108 0.3374 1.1987 41149TIP3 OH280020 8.633 10.088 2.197 -0.5035 0.4606 -0.1462 41149TIP3 H180021 8.632 10.173 2.240 1.1153 1.1380 -1.3439 41149TIP3 H280022 8.588 10.102 2.113 -0.0959 0.1812 -0.4179 41150TIP3 OH280023 4.486 0.680 12.571 0.0026 0.0316 -0.3982 41150TIP3 H180024 4.491 0.682 12.475 0.4380 -1.8191 -0.4513 41150TIP3 H280025 4.397 0.708 12.590 -0.6265 -1.0769 -1.4711 41151TIP3 OH280026 11.352 10.760 10.699 0.5816 0.3288 -0.5967 41151TIP3 H180027 11.315 10.765 10.787 1.1523 2.3183 -0.4117 41151TIP3 H280028 11.410 10.684 10.700 0.3313 0.1476 0.6385 41152TIP3 OH280029 8.016 10.319 3.089 -0.3885 -0.3334 -0.5717 41152TIP3 H180030 7.994 10.381 3.019 1.3680 1.1072 0.0851 41152TIP3 H280031 8.063 10.248 3.045 0.6569 0.5368 -0.8856 41153TIP3 OH280032 1.601 6.987 9.325 -0.2478 -0.3740 0.2852 41153TIP3 H180033 1.518 6.977 9.279 -1.9743 1.1250 2.8182 41153TIP3 H280034 1.632 7.074 9.300 -1.7779 0.9438 2.5940 41154TIP3 OH280035 3.545 3.364 7.875 0.4321 0.4040 -0.4088 41154TIP3 H180036 3.594 3.429 7.824 0.3691 -0.0095 -1.0098 41154TIP3 H280037 3.459 3.361 7.833 0.3904 0.0379 -0.2989 41155TIP3 OH280038 8.547 0.263 3.290 -0.4051 0.0816 -0.3287 41155TIP3 H180039 8.622 0.266 3.230 -0.7134 2.6497 -0.7074 41155TIP3 H280040 8.586 0.252 3.377 0.3069 -0.1439 -0.6729 41156TIP3 OH280041 2.749 2.473 0.280 0.1665 -0.2383 -0.1207 41156TIP3 H180042 2.744 2.567 0.298 -1.8108 -0.1249 -1.0557 41156TIP3 H280043 2.740 2.432 0.366 -0.7177 0.4195 0.1174 41157TIP3 OH280044 0.312 0.362 10.148 -0.5099 0.2705 -0.2030 41157TIP3 H180045 0.345 0.442 10.108 -0.2357 0.3040 0.0898 41157TIP3 H280046 0.318 0.378 10.242 -0.4028 -0.1118 -0.1444 41158TIP3 OH280047 3.607 8.421 10.255 0.3617 0.2439 0.4543 41158TIP3 H180048 3.543 8.446 10.322 -0.9526 0.8622 -0.9628 41158TIP3 H280049 3.554 8.401 10.177 1.8764 0.7343 -0.7631 41159TIP3 OH280050 5.467 9.016 3.570 -0.0966 0.3579 0.1000 41159TIP3 H180051 5.473 9.015 3.666 -0.9774 2.1332 0.2133 41159TIP3 H280052 5.377 8.990 3.552 -0.2168 0.9566 -0.1877 41160TIP3 OH280053 10.095 2.221 0.454 -0.5298 0.3743 -0.0208 41160TIP3 H180054 10.172 2.277 0.450 -0.3434 0.1900 0.7693 41160TIP3 H280055 10.052 2.244 0.536 0.6513 -1.9946 1.3579 41161TIP3 OH280056 5.865 7.422 12.802 -0.2924 0.8462 0.1869 41161TIP3 H180057 5.952 7.456 12.782 -0.6703 1.3990 -0.5774 41161TIP3 H280058 5.815 7.499 12.831 -0.4969 0.5172 0.7185 41162TIP3 OH280059 9.128 1.129 10.413 -0.4729 0.0222 0.1092 41162TIP3 H180060 9.172 1.197 10.464 1.0206 0.9138 -2.2256 41162TIP3 H280061 9.149 1.047 10.459 1.0622 0.7423 0.7564 41163TIP3 OH280062 9.886 0.414 0.319 0.4397 -0.1498 0.0784 41163TIP3 H180063 9.884 0.418 0.414 0.3039 2.1650 0.0234 41163TIP3 H280064 9.812 0.469 0.291 1.3207 0.3653 -1.3550 41164TIP3 OH280065 6.664 3.577 4.359 0.5094 0.1528 -0.2221 41164TIP3 H180066 6.648 3.667 4.332 -1.3257 0.0384 0.3125 41164TIP3 H280067 6.688 3.584 4.451 -0.3601 0.0597 0.0179 41165TIP3 OH280068 6.938 8.638 4.292 -0.3283 -0.8203 -0.5353 41165TIP3 H180069 6.888 8.644 4.211 -1.3534 -1.1876 0.0534 41165TIP3 H280070 6.894 8.569 4.343 0.5429 -0.8826 0.1554 41166TIP3 OH280071 0.060 9.737 12.940 0.1457 0.1859 0.0304 41166TIP3 H180072 0.004 9.795 12.991 -0.0666 -1.1184 1.3574 41166TIP3 H280073 0.026 9.743 12.851 -1.1154 0.6273 0.5162 41167TIP3 OH280074 7.877 8.884 11.786 -0.0683 0.4317 0.0896 41167TIP3 H180075 7.808 8.937 11.827 -0.0325 0.3521 0.2536 41167TIP3 H280076 7.876 8.802 11.834 1.2343 1.0213 1.1908 41168TIP3 OH280077 5.753 8.199 0.856 0.4167 -0.0502 0.5549 41168TIP3 H180078 5.806 8.122 0.876 2.2508 0.6761 -1.1154 41168TIP3 H280079 5.706 8.175 0.776 -2.9196 -1.1289 2.6283 41169TIP3 OH280080 8.773 11.014 11.633 -0.0078 0.5189 0.3755 41169TIP3 H180081 8.859 11.011 11.592 -0.5934 1.2226 -0.9419 41169TIP3 H280082 8.789 10.983 11.723 1.8692 1.9851 0.6091 41170TIP3 OH280083 8.751 9.864 1.317 -0.1194 -0.7069 -0.2967 41170TIP3 H180084 8.663 9.862 1.278 0.3476 1.9647 -1.7711 41170TIP3 H280085 8.803 9.805 1.262 -0.9859 -2.6115 0.8193 41171TIP3 OH280086 7.008 0.967 3.127 0.1096 0.3426 -0.0229 41171TIP3 H180087 6.949 0.915 3.073 -0.2320 0.4658 0.2302 41171TIP3 H280088 7.096 0.935 3.105 -0.0428 0.2478 -0.4905 41172TIP3 OH280089 5.871 1.497 11.441 -0.1212 -0.2041 0.7079 41172TIP3 H180090 5.820 1.425 11.405 -0.0694 -0.0949 0.4097 41172TIP3 H280091 5.914 1.461 11.518 1.4805 -1.0684 -0.5264 41173TIP3 OH280092 11.303 5.425 10.078 0.5031 0.0585 -0.3330 41173TIP3 H180093 11.286 5.476 9.998 1.3830 -0.0101 -0.5732 41173TIP3 H280094 11.233 5.452 10.138 -0.8667 -0.7451 -1.5071 41174TIP3 OH280095 10.110 5.705 1.552 -0.6416 -0.2999 -0.1174 41174TIP3 H180096 10.137 5.732 1.640 0.7520 0.0265 -0.6192 41174TIP3 H280097 10.149 5.618 1.540 -2.1359 -1.0524 0.1433 41175TIP3 OH280098 1.396 9.332 3.915 -0.2550 0.4722 0.2548 41175TIP3 H180099 1.450 9.270 3.866 -1.7696 -1.4830 0.9055 41175TIP3 H280100 1.458 9.396 3.950 1.3971 -0.6732 -0.4503 41176TIP3 OH280101 4.246 2.158 12.477 -0.7279 -0.8733 -0.8944 41176TIP3 H180102 4.273 2.245 12.448 -2.3571 -0.8913 -2.6742 41176TIP3 H280103 4.267 2.156 12.570 -1.7231 1.8978 -0.5211 41177TIP3 OH280104 3.375 4.343 12.354 0.1458 -0.5927 0.6326 41177TIP3 H180105 3.401 4.430 12.384 -0.0700 -0.6073 0.8675 41177TIP3 H280106 3.361 4.353 12.260 0.5496 -0.4762 0.5853 41178TIP3 OH280107 10.494 7.246 4.261 -0.2507 -0.1871 -0.5183 41178TIP3 H180108 10.412 7.211 4.297 -0.5229 0.3209 -0.6287 41178TIP3 H280109 10.553 7.171 4.258 -0.1451 -0.2036 1.1762 41179TIP3 OH280110 7.424 2.088 0.591 0.3512 -0.3706 -0.0140 41179TIP3 H180111 7.475 2.049 0.520 0.6161 0.9802 -0.6085 41179TIP3 H280112 7.489 2.115 0.656 0.2034 -0.6416 0.2469 41180TIP3 OH280113 1.668 8.490 11.484 -0.0199 -0.1414 -0.1937 41180TIP3 H180114 1.721 8.454 11.555 0.1420 -0.3157 -0.4042 41180TIP3 H280115 1.641 8.577 11.516 0.0509 -0.2182 0.0801 41181TIP3 OH280116 9.443 9.702 0.620 0.3358 -0.1860 0.0485 41181TIP3 H180117 9.534 9.712 0.593 0.9572 -0.4331 1.9308 41181TIP3 H280118 9.435 9.610 0.646 -0.3091 -0.0497 0.3738 41182TIP3 OH280119 9.768 9.875 2.068 -0.0857 -0.0898 -0.5096 41182TIP3 H180120 9.795 9.785 2.085 1.1426 0.5943 1.5877 41182TIP3 H280121 9.754 9.879 1.973 2.0167 -1.9182 -0.9712 41183TIP3 OH280122 7.119 7.111 1.004 -0.0174 0.1012 -0.4115 41183TIP3 H180123 7.108 7.152 0.919 0.7787 2.6959 0.6315 41183TIP3 H280124 7.059 7.036 1.003 -1.2986 1.0624 -2.5969 41184TIP3 OH280125 6.740 2.800 3.637 -0.9399 -0.0576 -0.2388 41184TIP3 H180126 6.788 2.723 3.605 -1.2316 -1.0180 1.5334 41184TIP3 H280127 6.785 2.874 3.597 0.0299 -1.0851 -1.1301 41185TIP3 OH280128 11.345 6.040 9.820 -0.9129 -0.0913 -0.0355 41185TIP3 H180129 11.402 5.966 9.842 0.5329 0.9160 -0.2528 41185TIP3 H280130 11.405 6.108 9.789 -2.4033 0.3472 -2.1996 41186TIP3 OH280131 4.410 0.130 2.216 0.1116 -0.2622 0.1679 41186TIP3 H180132 4.489 0.112 2.165 0.6124 1.2798 0.3612 41186TIP3 H280133 4.339 0.120 2.152 0.7460 1.9154 -0.9831 41187TIP3 OH280134 2.023 9.483 11.396 -0.0852 -0.3017 0.4534 41187TIP3 H180135 1.963 9.455 11.326 0.9737 -1.1450 -0.1469 41187TIP3 H280136 2.007 9.421 11.467 -2.3589 1.5317 1.7074 41188TIP3 OH280137 5.416 2.800 3.066 0.9293 -0.4271 0.3007 41188TIP3 H180138 5.443 2.875 3.014 -0.9197 -0.9517 -1.5609 41188TIP3 H280139 5.327 2.781 3.036 1.6631 -4.0001 -0.0904 41189TIP3 OH280140 3.770 7.055 10.023 0.1074 -0.1926 -0.8037 41189TIP3 H180141 3.799 7.103 10.101 3.2133 -2.0182 -0.6672 41189TIP3 H280142 3.706 7.113 9.982 -0.0122 1.8002 1.9204 41190TIP3 OH280143 3.717 6.249 0.282 0.0628 0.1349 0.4020 41190TIP3 H180144 3.740 6.177 0.340 -2.3062 -0.6264 0.5078 41190TIP3 H280145 3.721 6.210 0.194 -1.5798 -0.3030 0.4834 41191TIP3 OH280146 1.884 5.067 0.943 0.2466 -0.1223 0.1164 41191TIP3 H180147 1.879 4.977 0.910 0.3149 -0.1866 0.2811 41191TIP3 H280148 1.977 5.088 0.942 0.3460 -0.4673 1.1827 41192TIP3 OH280149 9.531 8.307 0.212 0.2453 0.1801 -0.5172 41192TIP3 H180150 9.574 8.226 0.240 -0.9368 -0.7244 -1.1967 41192TIP3 H280151 9.514 8.294 0.118 -1.0963 0.6688 -0.3655 41193TIP3 OH280152 4.303 8.803 2.340 0.0146 -0.0182 -0.1815 41193TIP3 H180153 4.358 8.867 2.385 -1.8133 0.8346 0.9209 41193TIP3 H280154 4.315 8.822 2.247 0.4703 1.1039 0.0908 41194TIP3 OH280155 7.189 7.191 1.689 -0.1890 -0.1877 0.4120 41194TIP3 H180156 7.284 7.181 1.699 -0.1024 0.0160 -0.1508 41194TIP3 H280157 7.170 7.149 1.605 -0.6100 -0.2983 0.5619 41195TIP3 OH280158 8.949 9.828 1.996 -0.1946 -0.1667 -0.0391 41195TIP3 H180159 8.884 9.869 1.938 0.1681 0.8625 0.2514 41195TIP3 H280160 8.909 9.745 2.023 -1.3402 0.3926 0.0422 41196TIP3 OH280161 1.383 10.045 1.940 0.0155 -0.0183 0.1306 41196TIP3 H180162 1.361 9.968 1.888 1.9215 -0.4572 -0.1080 41196TIP3 H280163 1.476 10.061 1.922 0.3416 0.7628 2.1770 41197TIP3 OH280164 0.630 6.953 11.417 -0.3017 0.2799 0.0259 41197TIP3 H180165 0.601 6.873 11.373 0.6333 0.5664 -1.1935 41197TIP3 H280166 0.625 6.933 11.510 0.3652 -1.3652 -0.2618 41198TIP3 OH280167 3.001 9.535 12.698 -0.8269 -0.1931 -0.0874 41198TIP3 H180168 2.967 9.483 12.625 -2.4029 1.8118 -0.8836 41198TIP3 H280169 3.094 9.547 12.678 -1.1165 -0.1588 -1.4773 41199TIP3 OH280170 11.461 7.544 11.049 -0.1018 0.7811 -0.0457 41199TIP3 H180171 11.482 7.464 11.098 -0.5673 0.1332 -0.8871 41199TIP3 H280172 11.396 7.516 10.985 1.0916 1.4171 -1.5991 41200TIP3 OH280173 3.439 5.093 2.865 0.1368 0.3730 -0.0094 41200TIP3 H180174 3.480 5.014 2.829 1.0070 0.8020 0.0145 41200TIP3 H280175 3.413 5.143 2.787 1.2629 0.9092 -0.0688 41201TIP3 OH280176 0.183 5.155 1.994 0.1107 -0.6632 0.3415 41201TIP3 H180177 0.104 5.187 1.951 0.4383 -1.4471 -0.8609 41201TIP3 H280178 0.253 5.170 1.931 1.0764 0.5897 1.6156 41202TIP3 OH280179 7.756 8.144 10.241 1.1445 -0.7506 -0.6581 41202TIP3 H180180 7.712 8.196 10.309 1.6607 0.3125 -1.1258 41202TIP3 H280181 7.684 8.099 10.196 0.6186 0.1551 -0.7440 41203TIP3 OH280182 6.130 4.505 3.310 0.0852 0.0906 0.1378 41203TIP3 H180183 6.072 4.564 3.263 -1.1665 0.4579 2.0461 41203TIP3 H280184 6.107 4.418 3.277 -0.4633 0.3704 -0.2286 41204TIP3 OH280185 10.337 11.822 0.276 -0.3459 -0.4353 0.1784 41204TIP3 H180186 10.269 11.886 0.257 2.8811 2.7630 -1.8930 41204TIP3 H280187 10.357 11.834 0.369 -0.4923 0.8254 0.0566 41205TIP3 OH280188 8.197 0.236 11.335 0.3017 0.6711 -0.4517 41205TIP3 H180189 8.211 0.191 11.418 0.9999 -1.4689 -1.6382 41205TIP3 H280190 8.209 0.328 11.355 -1.4028 0.4057 2.1718 41206TIP3 OH280191 0.288 10.440 9.684 -0.4341 0.3572 0.1976 41206TIP3 H180192 0.266 10.380 9.755 -1.1017 0.6897 0.2787 41206TIP3 H280193 0.237 10.519 9.703 1.7708 1.6635 1.1021 41207TIP3 OH280194 1.037 8.540 10.954 0.0912 -0.0102 0.5314 41207TIP3 H180195 0.992 8.520 11.036 1.6977 -2.1502 0.9619 41207TIP3 H280196 1.015 8.632 10.937 -1.1984 0.1673 2.7389 41208TIP3 OH280197 1.792 4.137 12.693 -0.3257 0.0694 0.0022 41208TIP3 H180198 1.773 4.221 12.736 1.4950 -0.0776 1.1646 41208TIP3 H280199 1.789 4.073 12.763 -1.0879 -0.7817 -0.7814 41209TIP3 OH280200 0.263 8.458 10.063 0.7395 0.1106 -0.2267 41209TIP3 H180201 0.305 8.389 10.012 0.7489 1.1218 -1.6386 41209TIP3 H280202 0.202 8.411 10.120 1.1328 -1.1005 -0.7678 41210TIP3 OH280203 8.701 1.028 12.085 -0.0125 0.0123 0.1283 41210TIP3 H180204 8.765 1.037 12.014 0.0990 -1.8005 -0.0432 41210TIP3 H280205 8.739 1.078 12.158 1.0682 -0.1545 -0.3027 41211TIP3 OH280206 5.162 1.580 2.096 -0.0318 -0.3446 0.0112 41211TIP3 H180207 5.188 1.581 2.004 -1.5417 -1.8444 -0.4964 41211TIP3 H280208 5.108 1.501 2.104 -1.7126 0.8748 1.6629 41212TIP3 OH280209 3.195 6.640 0.748 -0.2590 0.0057 0.1505 41212TIP3 H180210 3.215 6.733 0.739 -1.2013 0.1843 -0.1284 41212TIP3 H280211 3.277 6.596 0.725 -0.0563 0.7381 -0.5725 41213TIP3 OH280212 11.399 3.166 11.582 -0.1950 -0.0651 -0.0723 41213TIP3 H180213 11.433 3.229 11.518 -2.3878 -0.1420 -1.4275 41213TIP3 H280214 11.328 3.212 11.626 -0.5163 -0.9382 0.3462 41214TIP3 OH280215 10.520 2.876 9.234 -0.4276 0.0099 -0.7125 41214TIP3 H180216 10.441 2.857 9.182 -2.4756 1.5636 1.5820 41214TIP3 H280217 10.522 2.808 9.301 -2.3233 2.1247 1.7150 41215TIP3 OH280218 5.720 0.207 12.844 0.2477 -0.2973 0.2909 41215TIP3 H180219 5.689 0.248 12.764 -2.2602 -0.6386 1.0148 41215TIP3 H280220 5.812 0.235 12.852 0.2087 0.6518 -2.0607 41216TIP3 OH280221 3.470 2.659 12.270 -0.0759 -0.0597 -0.9173 41216TIP3 H180222 3.425 2.722 12.326 -0.1057 0.6152 -1.7012 41216TIP3 H280223 3.404 2.629 12.208 -0.2642 -1.4297 -0.1054 41217TIP3 OH280224 4.946 2.418 12.291 0.0803 -0.5441 -0.3876 41217TIP3 H180225 4.941 2.323 12.280 -0.2871 -0.4030 -1.6028 41217TIP3 H280226 4.855 2.444 12.308 0.3322 -0.5084 1.0622 41218TIP3 OH280227 10.707 0.042 9.462 -0.4644 -0.1842 0.8323 41218TIP3 H180228 10.712 -0.028 9.527 -0.4692 0.5570 1.6430 41218TIP3 H280229 10.627 0.089 9.483 -0.6098 -0.0956 0.1141 41219TIP3 OH280230 1.875 0.075 12.203 -0.3849 0.2310 0.3328 41219TIP3 H180231 1.937 0.124 12.150 0.2030 -2.6231 -1.9106 41219TIP3 H280232 1.790 0.091 12.161 0.0256 -1.7097 -1.4246 41220TIP3 OH280233 2.552 7.845 7.832 0.1036 -0.4912 -0.3621 41220TIP3 H180234 2.473 7.894 7.853 0.3062 0.0982 -0.9400 41220TIP3 H280235 2.584 7.884 7.751 0.4297 -1.3977 -0.6768 41221TIP3 OH280236 9.483 5.981 10.266 0.0773 0.5764 0.1113 41221TIP3 H180237 9.412 5.918 10.255 0.2866 0.2958 0.3748 41221TIP3 H280238 9.547 5.936 10.321 1.0580 0.3297 -1.1683 41222TIP3 OH280239 8.456 9.796 1.324 0.7903 -0.5668 -0.0203 41222TIP3 H180240 8.454 9.876 1.377 0.6522 -1.4921 1.4494 41222TIP3 H280241 8.404 9.816 1.247 1.9901 1.2291 -0.4111 41223TIP3 OH280242 9.898 5.003 4.384 -0.3201 0.0200 0.1387 41223TIP3 H180243 9.970 4.997 4.322 -0.8928 1.2036 -0.6721 41223TIP3 H280244 9.875 5.096 4.387 -0.8477 -0.1158 1.5146 41224TIP3 OH280245 3.216 10.757 10.237 -0.2727 -0.1799 0.2183 41224TIP3 H180246 3.201 10.678 10.186 -1.2001 -1.1671 1.9534 41224TIP3 H280247 3.129 10.793 10.254 0.1439 1.3553 -0.7230 41225TIP3 OH280248 1.614 9.675 4.396 -0.1917 -0.2699 -0.2436 41225TIP3 H180249 1.544 9.634 4.346 -2.1237 1.1161 1.1691 41225TIP3 H280250 1.633 9.614 4.467 0.1146 -0.6928 -0.6868 41226TIP3 OH280251 2.766 3.286 1.121 0.0295 -0.2540 0.1462 41226TIP3 H180252 2.814 3.214 1.162 -0.1458 0.2503 1.2568 41226TIP3 H280253 2.678 3.282 1.158 0.2669 1.0697 0.9125 41227TIP3 OH280254 3.992 10.021 3.749 -0.3413 -0.1777 -0.3628 41227TIP3 H180255 4.040 10.039 3.830 -1.4049 -1.2707 0.5384 41227TIP3 H280256 3.924 10.088 3.746 -1.3445 -1.1138 0.5475 41228TIP3 OH280257 4.794 1.724 11.306 -0.0789 -0.2170 -0.1104 41228TIP3 H180258 4.743 1.754 11.231 0.4635 -0.4349 -0.5725 41228TIP3 H280259 4.729 1.701 11.372 -0.5999 -1.0601 -0.9047 41229TIP3 OH280260 2.990 11.282 4.372 0.2999 -0.8193 0.4115 41229TIP3 H180261 3.031 11.344 4.432 -2.1678 -0.8054 2.2627 41229TIP3 H280262 3.051 11.275 4.298 1.8569 1.8032 1.3286 41230TIP3 OH280263 2.307 8.333 3.392 0.2633 0.0087 -0.3009 41230TIP3 H180264 2.223 8.345 3.349 -0.8849 1.7031 2.1565 41230TIP3 H280265 2.372 8.340 3.322 -1.5391 0.2194 -2.0263 41231TIP3 OH280266 6.835 7.879 5.189 0.4961 0.4213 0.0894 41231TIP3 H180267 6.896 7.903 5.118 0.3006 2.5061 0.5518 41231TIP3 H280268 6.861 7.934 5.262 -0.5286 -0.3089 1.0327 41232TIP3 OH280269 4.407 2.092 9.611 0.2703 0.0920 -0.2318 41232TIP3 H180270 4.387 2.185 9.621 2.3198 0.4620 0.9854 41232TIP3 H280271 4.369 2.051 9.689 -1.6796 -0.3404 -1.3464 41233TIP3 OH280272 11.202 7.655 9.948 0.0893 -0.3736 0.6240 41233TIP3 H180273 11.183 7.590 9.881 0.1867 -0.1421 0.3715 41233TIP3 H280274 11.232 7.732 9.900 -1.5300 0.4127 0.8115 41234TIP3 OH280275 2.723 0.494 11.373 0.3534 -0.2940 0.0392 41234TIP3 H180276 2.818 0.504 11.367 0.3740 -0.1383 0.5788 41234TIP3 H280277 2.702 0.520 11.462 -0.0038 -1.8610 0.4340 41235TIP3 OH280278 1.886 1.003 0.934 -0.2934 0.3359 -0.4188 41235TIP3 H180279 1.911 0.915 0.961 1.0458 1.1935 1.2761 41235TIP3 H280280 1.958 1.032 0.878 -0.2982 0.6819 -0.2468 41236TIP3 OH280281 6.137 0.098 2.128 0.5937 0.3682 0.4349 41236TIP3 H180282 6.156 0.191 2.146 0.0596 0.6086 -0.1923 41236TIP3 H280283 6.058 0.080 2.178 -0.5772 0.8852 -1.1405 41237TIP3 OH280284 10.887 4.032 1.562 -0.4616 -0.3043 -0.0316 41237TIP3 H180285 10.815 4.080 1.604 -0.8122 -0.4095 -0.5077 41237TIP3 H280286 10.865 3.940 1.575 0.8124 -0.3992 1.9336 41238TIP3 OH280287 1.968 10.014 9.479 0.2270 -0.2493 -0.1616 41238TIP3 H180288 1.970 10.035 9.573 -2.1984 -1.5381 0.2653 41238TIP3 H280289 2.046 10.057 9.443 0.5465 1.3529 2.2023 41239TIP3 OH280290 8.686 0.113 10.601 -0.0650 -0.6355 0.2450 41239TIP3 H180291 8.682 0.144 10.511 -2.2351 -1.3029 0.0530 41239TIP3 H280292 8.692 0.017 10.593 1.3435 -0.6179 0.8311 41240TIP3 OH280293 1.196 10.557 12.903 0.3920 0.4103 -0.1680 41240TIP3 H180294 1.149 10.508 12.837 -1.4203 0.7502 0.7921 41240TIP3 H280295 1.257 10.494 12.942 -1.1871 -0.8566 0.3706 41241TIP3 OH280296 7.279 2.003 3.706 -0.4609 0.6270 0.2058 41241TIP3 H180297 7.341 1.940 3.669 -1.1938 0.3805 -0.6309 41241TIP3 H280298 7.294 2.084 3.657 -0.0747 0.8816 0.7333 41242TIP3 OH280299 7.116 10.439 12.526 -0.0983 -0.5787 -0.3992 41242TIP3 H180300 7.124 10.493 12.605 -2.0409 -0.1205 -0.4614 41242TIP3 H280301 7.198 10.454 12.478 -0.4896 2.2193 -0.3445 41243TIP3 OH280302 1.846 0.683 9.260 -0.5277 0.1120 0.3438 41243TIP3 H180303 1.802 0.626 9.197 -1.1215 0.3976 0.4918 41243TIP3 H280304 1.778 0.746 9.287 -0.0125 0.5945 0.5322 41244TIP3 OH280305 11.471 10.550 1.866 0.2083 -0.2413 0.2911 41244TIP3 H180306 11.476 10.646 1.871 0.3219 -0.3043 1.9555 41244TIP3 H280307 11.483 10.531 1.773 0.2453 1.3531 -0.0752 41245TIP3 OH280308 11.322 0.673 1.187 0.2734 -0.5060 0.6620 41245TIP3 H180309 11.325 0.684 1.282 1.2039 1.3131 0.4557 41245TIP3 H280310 11.262 0.600 1.174 -0.5840 -0.2145 2.6006 41246TIP3 OH280311 8.234 9.745 2.722 0.1365 0.0898 0.2422 41246TIP3 H180312 8.326 9.746 2.693 -0.2390 0.3014 -1.0368 41246TIP3 H280313 8.197 9.667 2.681 -0.5124 0.6094 -0.1943 41247TIP3 OH280314 10.645 10.605 10.791 -0.2819 0.0391 0.6553 41247TIP3 H180315 10.739 10.593 10.804 -0.3835 -1.1274 0.4363 41247TIP3 H280316 10.606 10.564 10.868 -0.6176 0.2307 0.5843 41248TIP3 OH280317 1.004 6.624 8.450 0.1795 0.3450 0.1433 41248TIP3 H180318 1.010 6.529 8.441 -2.7588 0.1505 -0.9956 41248TIP3 H280319 1.035 6.642 8.539 0.3649 -1.7253 0.5410 41249TIP3 OH280320 4.486 5.396 9.450 -0.0292 -0.3310 0.4210 41249TIP3 H180321 4.525 5.447 9.379 2.8339 0.7334 2.5785 41249TIP3 H280322 4.499 5.305 9.424 -0.7129 0.0123 -1.2240 41250TIP3 OH280323 2.082 4.312 0.534 0.2472 0.3431 0.3358 41250TIP3 H180324 1.996 4.351 0.549 0.1354 0.7702 -1.1843 41250TIP3 H280325 2.141 4.387 0.526 0.6518 0.0732 0.7367 41251TIP3 OH280326 10.524 1.740 11.521 -0.4302 -0.0017 0.0311 41251TIP3 H180327 10.458 1.734 11.590 -1.0784 1.1742 -0.4640 41251TIP3 H280328 10.591 1.799 11.557 -0.4005 0.0179 -0.0564 41252TIP3 OH280329 7.386 11.822 9.110 -0.1476 -0.0802 0.0434 41252TIP3 H180330 7.388 11.903 9.059 0.6084 0.5144 0.9739 41252TIP3 H280331 7.306 11.827 9.162 -0.5979 -0.3914 -0.6197 41253TIP3 OH280332 0.457 5.645 2.029 0.4570 0.0501 0.0911 41253TIP3 H180333 0.398 5.669 2.101 -0.0044 0.4219 -0.4070 41253TIP3 H280334 0.405 5.658 1.950 1.1148 0.0926 -0.3386 41254TIP3 OH280335 2.828 2.490 2.577 -0.0610 -0.4433 -0.3217 41254TIP3 H180336 2.842 2.399 2.603 -2.1141 -1.2965 -1.9440 41254TIP3 H280337 2.738 2.493 2.546 -0.1276 2.2260 -0.1216 41255TIP3 OH280338 0.724 7.516 10.876 0.2344 0.4235 0.4211 41255TIP3 H180339 0.635 7.550 10.878 0.1590 0.2388 0.1929 41255TIP3 H280340 0.730 7.467 10.794 0.4760 0.2505 0.5394 41256TIP3 OH280341 9.014 4.792 3.099 -0.2489 0.0479 0.1355 41256TIP3 H180342 8.931 4.785 3.146 -0.5577 -2.0206 -0.5837 41256TIP3 H280343 9.080 4.759 3.160 0.0381 1.4033 0.5966 41257TIP3 OH280344 -0.010 7.137 10.109 -0.2285 0.0991 0.3831 41257TIP3 H180345 0.029 7.209 10.058 -0.2832 0.6647 1.1275 41257TIP3 H280346 0.042 7.060 10.087 -0.5434 0.2284 -0.9018 41258TIP3 OH280347 7.867 8.008 1.723 -0.0094 1.1694 -0.0514 41258TIP3 H180348 7.773 8.026 1.721 -0.0761 0.7857 -0.6677 41258TIP3 H280349 7.873 7.914 1.740 0.3139 1.4805 1.8913 41259TIP3 OH280350 8.398 3.748 11.110 -0.3387 -0.0313 -0.1476 41259TIP3 H180351 8.316 3.710 11.141 0.1783 -1.7840 -0.8194 41259TIP3 H280352 8.463 3.680 11.125 0.5257 0.3430 -1.9381 41260TIP3 OH280353 11.910 0.251 12.339 -0.1115 0.5412 0.0082 41260TIP3 H180354 11.872 0.308 12.273 -1.0788 -0.2511 -0.1443 41260TIP3 H280355 11.835 0.216 12.387 0.4204 -0.8002 -0.0765 41261TIP3 OH280356 3.505 0.983 1.013 -0.1186 0.0701 -0.1850 41261TIP3 H180357 3.544 1.043 0.948 -0.3882 0.1756 -0.2495 41261TIP3 H280358 3.517 0.896 0.975 2.1901 -0.1434 0.8633 41262TIP3 OH280359 11.272 1.916 11.210 -0.3612 0.5738 -0.2364 41262TIP3 H180360 11.310 1.840 11.167 -0.4773 -0.1087 0.8385 41262TIP3 H280361 11.318 1.991 11.172 0.8348 -0.1271 -0.2045 41263TIP3 OH280362 6.537 1.109 11.701 -0.4779 0.3990 -0.1789 41263TIP3 H180363 6.552 1.075 11.790 0.9894 -1.3937 -1.0409 41263TIP3 H280364 6.590 1.188 11.696 0.9522 -0.5111 -0.0165 41264TIP3 OH280365 9.342 10.946 11.283 0.2431 0.4225 -0.1528 41264TIP3 H180366 9.262 10.990 11.312 -0.4070 -1.0184 0.3242 41264TIP3 H280367 9.314 10.891 11.210 1.2342 1.4935 -1.4048 41265TIP3 OH280368 11.185 10.054 11.486 -0.7082 0.9221 -0.9503 41265TIP3 H180369 11.118 10.121 11.498 -0.0013 1.3661 0.8154 41265TIP3 H280370 11.201 10.053 11.391 -2.7335 1.2306 -1.3364 41266TIP3 OH280371 8.390 3.191 0.688 -0.2220 0.0382 -0.0181 41266TIP3 H180372 8.344 3.204 0.604 -1.5532 1.1745 0.8463 41266TIP3 H280373 8.341 3.243 0.751 0.7228 -0.8355 1.5129 41267TIP3 OH280374 3.098 7.506 10.163 0.2931 0.1072 -0.4296 41267TIP3 H180375 3.124 7.416 10.180 -0.4479 0.1010 0.8103 41267TIP3 H280376 3.164 7.540 10.102 1.3037 -0.8719 0.0939 41268TIP3 OH280377 0.288 3.627 10.485 -0.2755 -0.6256 -0.2062 41268TIP3 H180378 0.376 3.589 10.488 -0.4027 -0.9348 -0.4490 41268TIP3 H280379 0.271 3.641 10.392 1.1684 3.2900 -0.0917 41269TIP3 OH280380 3.458 1.219 9.275 -0.3534 0.3107 -0.1529 41269TIP3 H180381 3.539 1.269 9.266 0.1876 -0.8773 -2.5645 41269TIP3 H280382 3.405 1.271 9.336 1.9256 1.4561 0.9876 41270TIP3 OH280383 7.464 9.550 2.102 0.0918 0.0143 -0.2785 41270TIP3 H180384 7.514 9.616 2.150 -0.8309 -0.1722 0.9875 41270TIP3 H280385 7.442 9.592 2.019 -1.1674 1.6479 0.8244 41271TIP3 OH280386 5.019 6.576 12.380 0.3653 -0.4433 -0.2151 41271TIP3 H180387 5.001 6.494 12.334 0.9579 0.2688 -1.7848 41271TIP3 H280388 5.098 6.611 12.338 0.4594 0.6552 0.8098 41272TIP3 OH280389 7.312 9.496 9.300 -0.6252 0.8252 0.4411 41272TIP3 H180390 7.337 9.551 9.226 -0.9938 0.0723 -0.2578 41272TIP3 H280391 7.384 9.506 9.362 0.4747 0.2516 -0.6883 41273TIP3 OH280392 11.703 9.618 5.527 -0.0484 -0.4705 0.0727 41273TIP3 H180393 11.785 9.623 5.575 0.3597 -0.2138 -0.6259 41273TIP3 H280394 11.688 9.524 5.514 -0.9518 -0.6288 1.9761 41274TIP3 OH280395 7.139 0.611 3.708 0.3594 0.1167 0.3587 41274TIP3 H180396 7.226 0.643 3.684 0.5328 0.9970 1.9745 41274TIP3 H280397 7.081 0.686 3.692 -0.1558 -0.5045 -0.8330 41275TIP3 OH280398 0.951 5.050 9.333 -0.1146 0.0167 -0.0006 41275TIP3 H180399 1.000 5.120 9.290 -1.8557 -0.1607 -2.4976 41275TIP3 H280400 1.013 4.976 9.336 0.6250 0.5903 -0.6313 41276TIP3 OH280401 2.882 2.509 12.123 0.0583 0.3369 -0.4279 41276TIP3 H180402 2.897 2.496 12.217 -0.3306 -3.9593 -0.7279 41276TIP3 H280403 2.964 2.545 12.090 1.2041 -0.6048 1.2357 41277TIP3 OH280404 1.575 2.000 4.245 0.3107 -0.8465 -0.0306 41277TIP3 H180405 1.560 1.990 4.339 -1.5331 0.1359 -0.1706 41277TIP3 H280406 1.598 2.092 4.234 -1.1557 -0.5201 -0.6749 41278TIP3 OH280407 3.479 4.486 10.001 -0.0913 -0.7867 -0.2247 41278TIP3 H180408 3.406 4.548 9.989 0.3545 -0.2695 -0.3223 41278TIP3 H280409 3.448 4.424 10.066 0.4200 1.1269 1.9711 41279TIP3 OH280410 9.299 10.450 8.961 0.2350 -0.5477 -0.3207 41279TIP3 H180411 9.301 10.462 8.866 0.3749 -0.2627 -0.2851 41279TIP3 H280412 9.370 10.507 8.993 -0.6445 0.3655 0.0546 41280TIP3 OH280413 0.535 2.055 10.259 0.1445 -0.0792 0.4958 41280TIP3 H180414 0.607 2.075 10.319 1.1358 1.2692 -1.0826 41280TIP3 H280415 0.554 1.966 10.228 2.1518 0.8800 -1.2172 41281TIP3 OH280416 9.696 6.675 4.042 0.4378 0.9473 -0.6079 41281TIP3 H180417 9.622 6.648 4.096 0.9830 0.5509 -0.0517 41281TIP3 H280418 9.674 6.644 3.954 0.2977 0.1464 -0.2986 41282TIP3 OH280419 4.322 2.857 2.076 -0.2015 0.1314 0.3292 41282TIP3 H180420 4.330 2.936 2.024 0.0402 0.0280 0.2050 41282TIP3 H280421 4.401 2.806 2.055 -0.6161 -0.3847 -0.0017 41283TIP3 OH280422 6.870 6.159 11.281 0.0685 0.1685 -0.8527 41283TIP3 H180423 6.807 6.091 11.302 -0.1517 0.0715 -1.7922 41283TIP3 H280424 6.829 6.240 11.310 -0.4640 0.0992 -1.4087 41284TIP3 OH280425 8.332 0.219 4.443 -0.2486 -0.4163 0.6512 41284TIP3 H180426 8.395 0.195 4.374 1.5696 -1.6383 2.5938 41284TIP3 H280427 8.335 0.314 4.446 1.3111 -0.4345 0.4709 41285TIP3 OH280428 5.866 7.647 11.814 0.1108 0.4570 0.4301 41285TIP3 H180429 5.896 7.603 11.893 0.5883 -0.4036 -0.2165 41285TIP3 H280430 5.888 7.739 11.828 1.3236 0.1309 0.7940 41286TIP3 OH280431 7.916 2.178 10.915 -0.0175 -0.8061 0.0438 41286TIP3 H180432 7.842 2.125 10.945 0.0351 -0.1614 1.3805 41286TIP3 H280433 7.920 2.250 10.978 1.1846 -0.3427 -0.5529 41287TIP3 OH280434 9.895 1.355 11.560 -0.0286 -0.3079 -0.1714 41287TIP3 H180435 9.929 1.270 11.588 -0.8078 0.0930 2.1924 41287TIP3 H280436 9.973 1.405 11.535 0.6728 -0.9683 0.6427 41288TIP3 OH280437 7.801 5.107 11.068 0.5795 -0.1357 0.6930 41288TIP3 H180438 7.833 5.172 11.005 -0.7388 0.5433 0.6782 41288TIP3 H280439 7.737 5.156 11.121 -1.6132 -1.7662 -0.2973 41289TIP3 OH280440 3.109 11.611 0.565 -0.2759 0.3620 0.2334 41289TIP3 H180441 3.151 11.682 0.614 2.4601 0.8590 -2.5883 41289TIP3 H280442 3.111 11.639 0.474 -1.4012 -2.2737 -0.7142 41290TIP3 OH280443 11.314 1.577 0.376 0.3266 0.0153 -0.2385 41290TIP3 H180444 11.335 1.669 0.360 -0.5711 0.2666 -0.0314 41290TIP3 H280445 11.375 1.550 0.445 0.1008 0.6684 0.2245 41291TIP3 OH280446 1.196 8.743 4.072 -0.7642 0.1777 0.1943 41291TIP3 H180447 1.168 8.778 3.987 0.1643 3.1244 1.0029 41291TIP3 H280448 1.284 8.708 4.055 -0.5212 0.8892 -0.0593 41292TIP3 OH280449 6.270 7.001 10.672 0.6023 0.0392 0.1278 41292TIP3 H180450 6.334 7.006 10.601 1.0452 -0.5904 0.4710 41292TIP3 H280451 6.263 7.091 10.704 2.0290 -0.0214 0.7002 41293TIP3 OH280452 3.378 1.285 4.400 -0.1703 -0.0680 -0.1081 41293TIP3 H180453 3.457 1.238 4.373 0.1489 0.8007 -0.7199 41293TIP3 H280454 3.409 1.372 4.426 -0.6257 -0.4397 1.8843 41294TIP3 OH280455 5.521 3.273 11.631 0.0359 -0.5227 -0.0165 41294TIP3 H180456 5.440 3.230 11.660 -0.1123 -0.4873 -0.3823 41294TIP3 H280457 5.510 3.364 11.657 -0.0970 -0.4908 -0.1886 41295TIP3 OH280458 4.559 2.061 2.541 0.6224 -0.3702 -0.2168 41295TIP3 H180459 4.637 2.067 2.486 0.1683 -2.7938 -1.2613 41295TIP3 H280460 4.528 1.971 2.529 -0.6481 -0.4003 2.4886 41296TIP3 OH280461 8.841 2.260 0.711 0.2256 0.3122 0.1674 41296TIP3 H180462 8.783 2.292 0.781 -0.5909 1.0643 -0.8106 41296TIP3 H280463 8.929 2.276 0.743 -0.1414 0.7147 1.0025 41297TIP3 OH280464 4.692 11.125 10.288 -0.1511 0.3093 -0.5352 41297TIP3 H180465 4.674 11.193 10.223 2.0413 0.1684 -1.3853 41297TIP3 H280466 4.698 11.171 10.371 -2.5411 0.5548 -0.4388 41298TIP3 OH280467 11.436 8.201 10.940 -0.4215 0.0646 -0.2414 41298TIP3 H180468 11.512 8.258 10.929 -2.1206 2.2673 -1.5150 41298TIP3 H280469 11.428 8.190 11.034 2.4782 -1.8063 -0.0937 41299TIP3 OH280470 7.588 9.409 3.997 -0.0110 -0.6413 -0.1266 41299TIP3 H180471 7.555 9.393 4.086 3.3597 -0.9223 1.2177 41299TIP3 H280472 7.555 9.335 3.946 0.1555 -1.9669 1.5672 41300TIP3 OH280473 3.443 8.858 11.123 -0.6230 -0.1970 -0.6519 41300TIP3 H180474 3.517 8.828 11.176 -0.1201 0.0245 -1.2192 41300TIP3 H280475 3.378 8.888 11.187 -0.2894 -0.5466 -0.1458 41301TIP3 OH280476 3.869 5.202 3.926 0.6647 0.5862 0.8442 41301TIP3 H180477 3.790 5.159 3.958 0.7027 -0.3895 -0.2942 41301TIP3 H280478 3.837 5.268 3.864 0.7454 -0.3476 -0.2248 41302TIP3 OH280479 4.763 11.501 1.540 0.2013 0.1005 0.5101 41302TIP3 H180480 4.673 11.534 1.532 -0.2085 -0.9254 0.7098 41302TIP3 H280481 4.807 11.531 1.461 -0.4369 0.2627 0.2102 41303TIP3 OH280482 9.189 5.681 0.378 0.6557 0.3639 0.4612 41303TIP3 H180483 9.214 5.614 0.315 2.0372 0.0159 1.3356 41303TIP3 H280484 9.246 5.755 0.359 -0.2654 1.0044 0.0691 41304TIP3 OH280485 4.976 11.492 2.390 -0.1911 -0.1641 0.2939 41304TIP3 H180486 4.970 11.587 2.375 2.1195 0.3418 2.0003 41304TIP3 H280487 4.904 11.455 2.338 0.2255 2.2923 -2.2810 41305TIP3 OH280488 10.838 9.309 8.319 -0.1547 0.8836 0.2174 41305TIP3 H180489 10.923 9.299 8.276 -0.4323 -0.8190 -0.0105 41305TIP3 H280490 10.789 9.369 8.263 1.1288 2.5112 0.7560 41306TIP3 OH280491 9.158 10.602 3.782 0.3617 -1.0288 -0.5047 41306TIP3 H180492 9.083 10.585 3.839 -0.3542 -0.1679 -1.1408 41306TIP3 H280493 9.155 10.697 3.767 2.9567 -0.5743 1.2851 41307TIP3 OH280494 10.527 9.738 10.558 0.2392 -0.2788 0.2862 41307TIP3 H180495 10.533 9.833 10.547 0.2892 -0.2744 0.3489 41307TIP3 H280496 10.492 9.706 10.474 1.6236 -0.3568 -0.3054 41308TIP3 OH280497 6.226 2.885 11.096 -0.3159 -0.2875 -0.0607 41308TIP3 H180498 6.172 2.877 11.174 -0.6468 -0.3197 -0.2886 41308TIP3 H280499 6.206 2.972 11.062 0.1221 -0.1198 0.1051 41309TIP3 OH280500 4.713 5.253 1.032 0.3991 -0.0394 0.5298 41309TIP3 H180501 4.755 5.172 1.004 -1.6475 -0.6569 -1.0458 41309TIP3 H280502 4.736 5.263 1.124 3.0405 -0.8562 0.0270 41310TIP3 OH280503 8.679 0.877 2.721 -0.5059 -0.1044 -0.2541 41310TIP3 H180504 8.722 0.808 2.771 -0.8352 -0.8977 -1.0397 41310TIP3 H280505 8.655 0.835 2.638 0.2553 1.2423 -1.1940 41311TIP3 OH280506 0.058 6.899 12.180 0.3422 -0.1572 0.2378 41311TIP3 H180507 0.107 6.891 12.098 -0.8261 1.9831 -0.7760 41311TIP3 H280508 0.011 6.816 12.188 1.2610 -0.7969 -0.7068 41312TIP3 OH280509 5.763 5.495 9.313 -0.0500 -0.3815 0.5451 41312TIP3 H180510 5.703 5.516 9.385 -1.7274 -2.2197 -0.2239 41312TIP3 H280511 5.763 5.573 9.258 -1.2529 -0.1112 0.9009 41313TIP3 OH280512 7.843 11.865 4.089 0.0226 -0.5939 -0.0323 41313TIP3 H180513 7.914 11.820 4.133 2.3634 -0.6607 -3.4502 41313TIP3 H280514 7.859 11.958 4.106 0.7520 -0.6332 -0.4520 41314TIP3 OH280515 4.463 10.261 3.851 -0.4346 0.1636 0.0940 41314TIP3 H180516 4.369 10.275 3.851 -0.4509 0.0531 0.2479 41314TIP3 H280517 4.492 10.295 3.935 0.0658 2.9102 -1.0722 41315TIP3 OH280518 10.005 0.692 3.190 -0.0206 0.2778 -0.2317 41315TIP3 H180519 9.987 0.737 3.273 0.2417 -0.6340 0.3359 41315TIP3 H280520 9.985 0.757 3.123 -0.5312 0.9392 0.5357 41316TIP3 OH280521 5.054 4.721 8.965 0.0607 0.7499 0.0449 41316TIP3 H180522 5.067 4.633 8.932 -1.1574 0.2773 0.7816 41316TIP3 H280523 5.141 4.762 8.958 0.2657 0.0891 -1.9298 41317TIP3 OH280524 3.279 2.273 4.929 -0.2497 0.1924 -0.2424 41317TIP3 H180525 3.255 2.353 4.882 0.9232 0.1234 -0.9962 41317TIP3 H280526 3.200 2.219 4.926 -1.7125 2.0253 1.9206 41318TIP3 OH280527 5.949 3.065 10.924 0.1243 -0.1143 -0.1090 41318TIP3 H180528 5.922 3.155 10.910 -0.6739 -0.0149 1.8112 41318TIP3 H280529 5.894 3.034 10.996 -0.5734 -2.5660 -1.5708 41319TIP3 OH280530 1.547 2.290 11.345 -0.6200 0.1941 -0.1224 41319TIP3 H180531 1.491 2.352 11.392 -0.8324 0.7238 -1.0423 41319TIP3 H280532 1.500 2.272 11.264 0.4802 0.5643 -0.8590 41320TIP3 OH280533 10.881 1.359 12.249 -0.1174 -0.8030 -0.5150 41320TIP3 H180534 10.813 1.415 12.288 -0.5093 -0.6935 -1.3253 41320TIP3 H280535 10.858 1.271 12.278 -0.8662 -0.8181 -1.1280 41321TIP3 OH280536 6.754 0.669 2.106 0.8051 -0.3491 0.2732 41321TIP3 H180537 6.784 0.681 2.016 -2.3305 -1.2939 -1.0455 41321TIP3 H280538 6.788 0.745 2.153 0.3348 1.6320 -2.3620 41322TIP3 OH280539 3.118 7.691 2.413 -0.1279 0.6106 0.2148 41322TIP3 H180540 3.089 7.733 2.332 -1.0533 -1.6676 -0.7361 41322TIP3 H280541 3.037 7.676 2.462 0.2728 0.6875 0.9081 41323TIP3 OH280542 2.581 6.021 3.940 0.6330 0.6111 -0.1658 41323TIP3 H180543 2.585 5.927 3.922 2.2350 0.7409 -0.6165 41323TIP3 H280544 2.577 6.027 4.035 0.4679 0.0883 -0.1341 41324TIP3 OH280545 8.015 6.818 2.512 -0.8315 -0.5332 -0.4344 41324TIP3 H180546 7.997 6.794 2.421 0.0976 -1.3511 -0.4147 41324TIP3 H280547 8.064 6.900 2.505 0.7670 -1.4709 -0.7911 41325TIP3 OH280548 10.408 9.011 2.051 0.3068 0.1270 -0.1738 41325TIP3 H180549 10.417 9.106 2.054 -0.1253 0.1677 -0.2042 41325TIP3 H280550 10.330 8.992 2.102 -0.1244 -0.1424 -0.9168 41326TIP3 OH280551 10.887 3.699 3.038 0.0208 0.3625 0.0898 41326TIP3 H180552 10.854 3.610 3.031 0.6656 0.1708 -0.5763 41326TIP3 H280553 10.811 3.750 3.068 -0.0742 -0.5693 1.5307 41327TIP3 OH280554 3.511 7.384 9.141 0.5673 -0.5624 -0.2893 41327TIP3 H180555 3.426 7.359 9.104 -0.0989 1.3873 -0.2283 41327TIP3 H280556 3.507 7.354 9.231 -0.1953 -0.2664 -0.2087 41328TIP3 OH280557 1.462 8.726 10.651 -0.2931 -0.0569 -0.0226 41328TIP3 H180558 1.539 8.730 10.708 1.1870 -0.7410 -1.8609 41328TIP3 H280559 1.448 8.633 10.636 -1.0398 0.0916 -0.2854 41329TIP3 OH280560 5.685 6.496 3.703 -0.8028 -0.3439 0.8212 41329TIP3 H180561 5.619 6.551 3.661 -0.2684 -0.0299 0.3899 41329TIP3 H280562 5.749 6.557 3.738 0.5852 -0.7003 -0.9566 41330TIP3 OH280563 8.442 9.459 9.034 -0.5733 0.1186 -0.2963 41330TIP3 H180564 8.353 9.488 9.053 -0.1300 0.8869 0.7561 41330TIP3 H280565 8.442 9.365 9.054 -0.7600 0.4267 1.3195 41331TIP3 OH280566 4.758 8.388 9.113 -0.3031 -0.5735 -0.1550 41331TIP3 H180567 4.839 8.379 9.163 0.2017 2.5444 -0.2572 41331TIP3 H280568 4.719 8.470 9.142 -1.6536 -0.2520 -2.5573 41332TIP3 OH280569 3.338 10.277 8.329 1.1022 0.2493 0.4249 41332TIP3 H180570 3.425 10.317 8.339 1.0951 -0.0578 1.8344 41332TIP3 H280571 3.282 10.350 8.301 1.8218 0.4297 -0.6039 41333TIP3 OH280572 5.104 3.804 1.674 0.3208 -0.2940 0.3730 41333TIP3 H180573 5.019 3.770 1.645 1.1214 -1.5909 -0.5809 41333TIP3 H280574 5.097 3.899 1.661 -1.0009 -0.3664 0.3783 41334TIP3 OH280575 10.372 8.124 9.436 -0.6289 0.1257 -0.3140 41334TIP3 H180576 10.437 8.106 9.503 -0.6964 -0.9742 -0.5283 41334TIP3 H280577 10.413 8.188 9.378 0.7629 -1.4430 -1.1388 41335TIP3 OH280578 3.936 3.223 1.326 -0.3530 0.2594 0.0423 41335TIP3 H180579 3.980 3.285 1.384 -0.6563 1.8861 -1.3834 41335TIP3 H280580 4.006 3.185 1.273 -0.3919 1.1941 -0.7067 41336TIP3 OH280581 6.962 9.439 0.554 0.2138 0.3586 0.4931 41336TIP3 H180582 6.957 9.354 0.598 1.6197 0.6703 1.3329 41336TIP3 H280583 6.878 9.448 0.509 0.5338 -2.0674 -0.7474 41337TIP3 OH280584 1.535 7.017 4.251 0.1016 0.3093 0.1619 41337TIP3 H180585 1.559 6.992 4.162 -0.0240 1.4704 -0.2173 41337TIP3 H280586 1.451 7.063 4.241 0.5238 1.2477 0.7489 41338TIP3 OH280587 7.477 6.605 9.652 0.4519 0.2724 0.3113 41338TIP3 H180588 7.556 6.613 9.599 0.7671 -2.8555 0.1043 41338TIP3 H280589 7.503 6.637 9.739 2.1784 -1.1454 0.3809 41339TIP3 OH280590 10.553 4.955 9.124 0.2703 0.2948 -0.0366 41339TIP3 H180591 10.547 4.897 9.200 0.0647 1.4077 0.8130 41339TIP3 H280592 10.509 5.035 9.151 1.6139 1.3110 -0.7325 41340TIP3 OH280593 7.087 7.885 3.152 -0.8223 0.4741 0.4316 41340TIP3 H180594 7.103 7.954 3.216 1.0042 0.1844 0.3310 41340TIP3 H280595 7.174 7.858 3.124 -1.5556 0.4790 -2.0677 41341TIP3 OH280596 4.991 11.164 0.944 0.1748 -0.1741 0.1264 41341TIP3 H180597 5.072 11.214 0.959 0.4190 -0.6755 0.5460 41341TIP3 H280598 5.013 11.103 0.874 0.0883 -0.1627 0.0892 41342TIP3 OH280599 5.912 4.179 9.395 0.2276 0.1665 -0.3057 41342TIP3 H180600 5.823 4.148 9.412 -0.0276 1.2391 0.3620 41342TIP3 H280601 5.904 4.241 9.323 0.3579 0.6670 0.1080 41343TIP3 OH280602 0.392 9.590 8.588 0.4744 0.3707 0.2233 41343TIP3 H180603 0.393 9.610 8.682 3.0474 0.6582 0.1964 41343TIP3 H280604 0.484 9.591 8.562 -0.2198 1.3825 -2.5596 41344TIP3 OH280605 9.799 4.637 12.587 -0.5214 -0.2114 -0.1795 41344TIP3 H180606 9.883 4.647 12.543 2.1700 0.0474 4.3311 41344TIP3 H280607 9.759 4.723 12.582 2.5788 1.6734 2.5774 41345TIP3 OH280608 4.376 8.713 0.827 -0.0943 -0.5455 0.7490 41345TIP3 H180609 4.419 8.636 0.865 0.5729 -0.1518 0.8067 41345TIP3 H280610 4.315 8.676 0.763 -0.3349 -1.1560 1.3132 41346TIP3 OH280611 10.961 3.711 11.336 0.1441 0.1869 0.3747 41346TIP3 H180612 10.880 3.760 11.327 0.4502 0.6178 -0.0887 41346TIP3 H280613 10.950 3.636 11.277 -0.3939 -0.4065 1.2151 41347TIP3 OH280614 0.926 3.368 2.039 0.4546 -0.5829 -0.3454 41347TIP3 H180615 0.884 3.402 2.118 1.8374 0.0892 0.1466 41347TIP3 H280616 0.908 3.434 1.972 -0.2829 -0.8976 -0.4624 41348TIP3 OH280617 2.445 7.808 12.517 -0.6241 -0.4103 -0.4555 41348TIP3 H180618 2.462 7.744 12.447 -1.0768 0.1529 -1.0990 41348TIP3 H280619 2.476 7.766 12.597 0.9904 -0.6086 -1.1540 41349TIP3 OH280620 10.109 6.553 10.086 0.2245 -0.5627 -0.1695 41349TIP3 H180621 10.058 6.478 10.118 -0.5051 0.5159 1.2905 41349TIP3 H280622 10.043 6.617 10.060 0.8416 -0.0040 -0.3887 41350TIP3 OH280623 2.605 8.329 0.279 0.4511 0.0782 -0.1370 41350TIP3 H180624 2.673 8.262 0.272 -0.9753 -1.5054 0.1786 41350TIP3 H280625 2.538 8.301 0.216 -0.0269 1.4258 -0.2493 41351TIP3 OH280626 0.518 1.779 11.505 -0.1674 0.1611 -0.8854 41351TIP3 H180627 0.563 1.785 11.590 -1.7593 -0.2259 0.0194 41351TIP3 H280628 0.518 1.686 11.485 -0.8005 0.1208 -0.7268 41352TIP3 OH280629 0.097 2.601 3.291 -0.1310 0.3753 0.5886 41352TIP3 H180630 0.189 2.588 3.267 -0.4653 -0.1477 -0.5117 41352TIP3 H280631 0.049 2.582 3.210 -1.3257 -0.9798 1.5616 41353TIP3 OH280632 5.398 6.698 8.176 0.7942 -0.9069 -0.4090 41353TIP3 H180633 5.417 6.732 8.263 -0.0984 -0.7864 -0.2530 41353TIP3 H280634 5.482 6.665 8.144 1.3270 -0.0884 0.1120 41354TIP3 OH280635 1.961 7.353 11.305 0.4003 -0.0503 0.1374 41354TIP3 H180636 1.920 7.268 11.321 1.0981 -0.4404 -0.0895 41354TIP3 H280637 1.992 7.348 11.214 -1.4078 1.2452 -0.6258 41355TIP3 OH280638 10.709 4.890 11.118 0.4786 0.4917 -0.3467 41355TIP3 H180639 10.707 4.836 11.197 1.7615 -0.2224 -0.7719 41355TIP3 H280640 10.647 4.960 11.135 -0.0432 -0.2354 0.8695 41356TIP3 OH280641 8.074 7.733 9.147 0.0334 -0.0065 -0.0594 41356TIP3 H180642 8.035 7.710 9.231 2.0984 -0.4840 0.8345 41356TIP3 H280643 8.091 7.648 9.105 -0.3819 0.2116 -0.6855 41357TIP3 OH280644 5.313 6.194 10.927 0.1768 -0.1129 -0.0598 41357TIP3 H180645 5.268 6.136 10.866 -0.5273 -0.3518 0.6754 41357TIP3 H280646 5.278 6.171 11.013 -0.2250 1.4811 0.2407 41358TIP3 OH280647 9.931 10.121 11.915 0.5352 -0.1385 0.2056 41358TIP3 H180648 10.011 10.134 11.866 0.6381 -0.6174 0.2500 41358TIP3 H280649 9.938 10.033 11.952 -0.9116 -1.0063 -1.4714 41359TIP3 OH280650 7.132 10.274 10.863 0.1527 -0.6091 0.1893 41359TIP3 H180651 7.037 10.284 10.871 -0.0998 -2.0253 -0.7389 41359TIP3 H280652 7.150 10.188 10.901 1.3466 0.4308 2.1072 41360TIP3 OH280653 3.040 9.697 2.627 0.3919 -0.1806 0.1085 41360TIP3 H180654 3.105 9.756 2.666 0.0597 0.7240 -0.6456 41360TIP3 H280655 3.075 9.676 2.540 -0.5305 0.7332 -0.5149 41361TIP3 OH280656 11.078 1.410 3.082 -0.4482 0.4185 -0.2058 41361TIP3 H180657 11.152 1.351 3.092 0.8855 2.0867 0.2105 41361TIP3 H280658 11.029 1.375 3.008 0.1094 -1.3662 0.2388 41362TIP3 OH280659 3.570 6.956 8.987 0.3997 -0.9650 0.2330 41362TIP3 H180660 3.649 6.911 9.018 0.7470 0.2222 1.1376 41362TIP3 H280661 3.513 6.885 8.957 1.9619 -1.8272 -0.8731 41363TIP3 OH280662 2.258 2.443 9.424 0.3978 0.1889 0.1593 41363TIP3 H180663 2.170 2.477 9.443 0.9254 1.0670 1.2056 41363TIP3 H280664 2.245 2.377 9.357 -0.9299 1.0970 -0.5123 41364TIP3 OH280665 6.143 1.675 4.214 -0.1824 0.2950 -0.0763 41364TIP3 H180666 6.088 1.753 4.209 0.9518 1.0781 -1.0433 41364TIP3 H280667 6.221 1.704 4.262 -0.1674 -0.5067 0.3886 41365TIP3 OH280668 6.951 7.592 10.927 -0.5286 -0.3542 0.4114 41365TIP3 H180669 7.047 7.594 10.931 -0.4659 3.5143 1.6382 41365TIP3 H280670 6.926 7.534 10.999 0.9488 0.3467 1.5570 41366TIP3 OH280671 0.277 10.176 3.223 -0.2216 -0.1281 -0.5200 41366TIP3 H180672 0.314 10.093 3.254 0.4072 1.2147 2.5820 41366TIP3 H280673 0.322 10.191 3.139 1.9962 -1.3899 0.3453 41367TIP3 OH280674 6.616 0.074 1.896 0.1758 -0.1622 0.1678 41367TIP3 H180675 6.606 -0.005 1.949 1.3517 0.1431 0.8916 41367TIP3 H280676 6.551 0.066 1.827 -0.1370 -1.4635 0.5970 41368TIP3 OH280677 1.104 8.775 11.358 -0.6265 -0.0686 0.3128 41368TIP3 H180678 1.135 8.775 11.448 0.7808 0.9604 -0.1338 41368TIP3 H280679 1.169 8.827 11.310 -0.3072 -2.1121 -1.6495 41369TIP3 OH280680 7.289 9.848 11.174 -0.1624 -0.0529 -0.1028 41369TIP3 H180681 7.378 9.814 11.168 -0.6177 -1.0572 -2.0132 41369TIP3 H280682 7.300 9.943 11.179 1.0195 -0.1362 -0.6433 41370TIP3 OH280683 3.351 8.673 12.299 0.6451 -0.3547 -0.1131 41370TIP3 H180684 3.377 8.658 12.390 2.2245 -0.5169 -0.5520 41370TIP3 H280685 3.294 8.599 12.278 -1.5411 0.8172 1.3575 41371TIP3 OH280686 0.284 9.106 11.612 0.0411 0.0625 -0.4740 41371TIP3 H180687 0.267 9.093 11.705 0.2904 -0.0243 -0.4387 41371TIP3 H280688 0.257 9.024 11.571 -0.3260 0.2016 -0.5128 41372TIP3 OH280689 3.680 2.543 9.979 0.1371 0.3265 0.3738 41372TIP3 H180690 3.623 2.503 10.045 0.9657 0.3613 1.1377 41372TIP3 H280691 3.685 2.635 10.006 0.5933 0.3087 0.3457 41373TIP3 OH280692 6.015 2.552 9.165 0.7880 -0.2173 0.1095 41373TIP3 H180693 5.957 2.485 9.201 1.1481 0.0469 1.2032 41373TIP3 H280694 6.003 2.628 9.221 2.4124 -0.2522 0.5558 41374TIP3 OH280695 7.279 1.546 12.341 0.4703 0.6450 -0.5192 41374TIP3 H180696 7.297 1.458 12.374 -1.2635 -0.6282 -2.6435 41374TIP3 H280697 7.355 1.569 12.288 0.0538 -0.5372 -1.6757 41375TIP3 OH280698 10.041 5.607 4.363 -0.4786 0.3300 0.1134 41375TIP3 H180699 10.081 5.520 4.360 -1.5608 -0.2147 0.8564 41375TIP3 H280700 9.960 5.595 4.411 -0.7640 1.7208 0.0385 41376TIP3 OH280701 10.009 1.276 8.583 0.6458 -0.1074 0.2567 41376TIP3 H180702 9.937 1.324 8.543 0.0866 1.2118 2.6502 41376TIP3 H280703 9.968 1.209 8.636 1.3684 -1.7187 -1.1050 41377TIP3 OH280704 11.492 8.676 8.432 0.1803 0.3060 0.2747 41377TIP3 H180705 11.580 8.664 8.470 0.3425 1.0967 0.1596 41377TIP3 H280706 11.455 8.749 8.481 -0.5968 -0.3029 0.6197 41378TIP3 OH280707 9.220 11.476 11.888 0.0010 -0.4594 -0.6153 41378TIP3 H180708 9.303 11.432 11.868 -0.7121 -1.1017 -2.3603 41378TIP3 H280709 9.166 11.461 11.811 -1.4141 0.7793 0.0850 41379TIP3 OH280710 1.920 0.897 1.787 -0.0256 -0.3677 0.0500 41379TIP3 H180711 1.997 0.848 1.760 -1.7256 -2.6208 -1.1160 41379TIP3 H280712 1.922 0.977 1.734 1.5457 -0.3193 0.1529 41380TIP3 OH280713 2.533 6.648 4.164 -0.2835 0.5717 0.0171 41380TIP3 H180714 2.554 6.697 4.243 -0.0153 -2.0389 1.6749 41380TIP3 H280715 2.462 6.589 4.190 0.4133 -0.9868 -1.4105 41381TIP3 OH280716 3.256 11.773 12.816 -0.2133 -0.0220 -0.2389 41381TIP3 H180717 3.224 11.762 12.905 -0.9351 -0.5040 -0.5429 41381TIP3 H280718 3.348 11.796 12.825 -0.2406 -0.2394 0.6195 41382TIP3 OH280719 11.420 2.480 0.623 -0.4570 -0.1674 0.4729 41382TIP3 H180720 11.510 2.464 0.649 -0.4098 -1.2620 -0.3126 41382TIP3 H280721 11.370 2.408 0.660 -0.5813 -1.0413 -1.3079 41383TIP3 OH280722 1.769 5.285 12.658 -0.2476 -0.0268 0.1706 41383TIP3 H180723 1.774 5.209 12.716 1.8927 -0.7515 -0.8698 41383TIP3 H280724 1.859 5.300 12.629 -0.3723 3.5851 1.1368 41384TIP3 OH280725 0.977 7.070 9.409 -0.3922 0.1634 -0.0213 41384TIP3 H180726 0.927 7.150 9.392 -0.9443 -0.0380 0.6364 41384TIP3 H280727 1.037 7.094 9.480 -1.0084 -0.1812 0.6247 41385TIP3 OH280728 7.026 10.464 10.404 0.0546 0.5850 0.1368 41385TIP3 H180729 7.024 10.406 10.328 -0.6551 0.0550 0.5501 41385TIP3 H280730 7.083 10.536 10.377 -1.2323 1.0861 -1.3832 41386TIP3 OH280731 3.467 5.541 11.276 0.1837 -0.0309 -0.1434 41386TIP3 H180732 3.414 5.604 11.324 1.3320 0.3363 0.6786 41386TIP3 H280733 3.420 5.458 11.284 -0.3350 0.3153 0.4359 41387TIP3 OH280734 11.387 2.314 11.851 -0.2467 0.8923 -0.4181 41387TIP3 H180735 11.455 2.355 11.905 -0.9293 0.9492 0.4289 41387TIP3 H280736 11.364 2.234 11.898 -1.9339 1.7011 0.2287 41388TIP3 OH280737 5.608 2.410 8.006 -0.3065 -0.4786 0.0785 41388TIP3 H180738 5.632 2.469 7.935 -0.9736 -0.2469 0.0332 41388TIP3 H280739 5.595 2.325 7.964 0.6674 -0.6650 0.1462 41389TIP3 OH280740 7.417 1.169 10.272 -0.2973 0.0709 0.0490 41389TIP3 H180741 7.385 1.097 10.218 -1.9998 1.4519 -0.8753 41389TIP3 H280742 7.408 1.246 10.217 -1.6549 1.4853 2.1280 41390TIP3 OH280743 10.890 9.884 10.336 0.2318 -0.2357 -0.5139 41390TIP3 H180744 10.867 9.857 10.425 -2.2857 0.7942 -0.7637 41390TIP3 H280745 10.821 9.846 10.282 2.3727 -1.8619 -2.2617 41391TIP3 OH280746 6.949 1.909 11.751 0.2693 0.2688 -0.4450 41391TIP3 H180747 7.036 1.884 11.783 1.3301 0.2550 -3.1098 41391TIP3 H280748 6.953 2.004 11.744 -1.1859 0.6769 2.5756 41392TIP3 OH280749 6.882 7.394 9.871 -0.5601 -0.1429 0.6089 41392TIP3 H180750 6.847 7.315 9.910 -2.1455 0.4310 0.4201 41392TIP3 H280751 6.863 7.463 9.935 -0.3414 0.2838 0.2185 41393TIP3 OH280752 11.343 0.874 4.020 -0.1851 0.0397 0.3332 41393TIP3 H180753 11.255 0.896 4.051 -0.1494 -0.4683 0.8165 41393TIP3 H280754 11.372 0.951 3.972 -2.2548 -0.9512 -2.8380 41394TIP3 OH280755 11.741 7.126 12.964 -0.7511 -0.6217 0.6354 41394TIP3 H180756 11.735 7.031 12.955 0.5030 -0.4930 -3.0804 41394TIP3 H280757 11.653 7.158 12.945 -0.8759 -1.0007 0.5773 41395TIP3 OH280758 9.057 6.195 12.664 -0.1514 -0.0603 -0.0288 41395TIP3 H180759 8.983 6.142 12.693 -1.1351 1.1170 -0.2971 41395TIP3 H280760 9.133 6.138 12.675 -0.7639 -0.4723 2.5942 41396TIP3 OH280761 11.125 2.441 3.239 0.7678 0.0360 0.4091 41396TIP3 H180762 11.077 2.388 3.176 -0.4155 1.3245 0.2010 41396TIP3 H280763 11.189 2.490 3.187 0.4138 0.4160 0.3358 41397TIP3 OH280764 11.852 4.776 11.308 0.1350 -0.5430 0.5765 41397TIP3 H180765 11.856 4.850 11.248 0.9157 -0.1042 1.1498 41397TIP3 H280766 11.786 4.801 11.373 -0.2327 -0.7366 0.2840 41398TIP3 OH280767 11.558 7.146 11.555 0.1284 0.4007 0.0268 41398TIP3 H180768 11.502 7.220 11.530 0.8415 0.4579 -1.5330 41398TIP3 H280769 11.639 7.160 11.506 0.6649 -0.8779 0.5081 41399TIP3 OH280770 11.027 7.806 2.632 0.4582 -0.3690 0.0752 41399TIP3 H180771 11.076 7.757 2.565 -0.8001 -1.7110 0.0821 41399TIP3 H280772 11.066 7.893 2.631 0.2507 -0.2119 -2.7007 41400TIP3 OH280773 8.695 5.037 12.120 -0.1085 -0.4125 0.4643 41400TIP3 H180774 8.743 5.111 12.085 1.0455 -0.1816 2.3900 41400TIP3 H280775 8.709 4.966 12.057 1.3711 0.1398 0.1475 41401TIP3 OH280776 4.524 0.116 10.581 0.0121 -0.0897 0.2939 41401TIP3 H180777 4.587 0.151 10.644 0.8158 -0.4971 -0.2648 41401TIP3 H280778 4.455 0.078 10.635 -0.8669 2.2344 0.9284 41402TIP3 OH280779 7.898 6.307 3.153 -0.0397 0.5010 0.7640 41402TIP3 H180780 7.955 6.267 3.087 -0.2803 1.5446 -0.0968 41402TIP3 H280781 7.941 6.289 3.236 1.3272 0.9009 0.1670 41403TIP3 OH280782 9.777 5.700 12.264 0.2301 -0.4671 -0.4951 41403TIP3 H180783 9.837 5.774 12.275 -0.5799 0.1465 -0.0524 41403TIP3 H280784 9.832 5.629 12.234 0.7736 0.8007 -2.7328 41404TIP3 OH280785 4.001 11.248 0.356 -0.1371 0.6115 0.1891 41404TIP3 H180786 3.942 11.266 0.283 -1.2863 1.2531 1.2527 41404TIP3 H280787 3.957 11.284 0.433 0.8487 -0.4391 1.2854 41405TIP3 OH280788 2.286 7.176 1.328 -0.3484 -0.8814 -0.0472 41405TIP3 H180789 2.194 7.159 1.307 -0.1199 -0.7268 -1.2513 41405TIP3 H280790 2.284 7.224 1.410 -1.3643 -0.5835 -0.2371 41406TIP3 OH280791 11.630 11.861 3.045 -0.2721 1.0571 -0.1989 41406TIP3 H180792 11.658 11.826 3.129 0.3727 0.4244 -0.6668 41406TIP3 H280793 11.548 11.815 3.025 0.7952 -0.5843 -1.0205 41407TIP3 OH280794 2.033 0.842 10.278 -0.3163 0.5552 0.2182 41407TIP3 H180795 2.055 0.754 10.310 2.2199 0.9916 -0.0792 41407TIP3 H280796 2.090 0.901 10.328 0.6636 1.6398 -2.0088 41408TIP3 OH280797 1.048 1.264 11.630 0.0624 0.1289 -0.2073 41408TIP3 H180798 1.041 1.267 11.725 2.2389 1.6842 -0.0039 41408TIP3 H280799 1.118 1.200 11.613 0.3863 0.5996 -0.6775 41409TIP3 OH280800 10.278 10.701 12.680 0.4396 -0.3039 -1.0615 41409TIP3 H180801 10.259 10.758 12.755 0.6716 -0.7917 -0.6271 41409TIP3 H280802 10.214 10.631 12.686 2.6694 -2.3656 0.8368 41410TIP3 OH280803 8.297 6.193 4.250 0.4090 0.2116 0.1898 41410TIP3 H180804 8.334 6.143 4.322 -0.9721 0.0229 0.7917 41410TIP3 H280805 8.235 6.253 4.291 1.7013 2.1730 -0.5429 41411TIP3 OH280806 2.103 6.285 1.947 -0.4951 -0.1515 -0.5998 41411TIP3 H180807 2.145 6.361 1.986 2.0731 -1.8663 0.2312 41411TIP3 H280808 2.009 6.306 1.947 0.0371 2.5744 0.4283 41412TIP3 OH280809 8.551 10.696 2.392 -0.1759 -0.2034 -0.0816 41412TIP3 H180810 8.542 10.699 2.297 -0.6643 3.4453 -0.0763 41412TIP3 H280811 8.643 10.671 2.406 -0.1857 -1.1297 -1.4503 41413TIP3 OH280812 2.885 11.743 11.010 -0.1882 0.1491 -0.4910 41413TIP3 H180813 2.864 11.662 10.964 -0.7975 0.3905 -0.6406 41413TIP3 H280814 2.941 11.791 10.949 0.8409 -0.4946 -0.0901 41414TIP3 OH280815 8.124 9.941 1.317 -0.2242 0.2022 -0.2448 41414TIP3 H180816 8.146 9.958 1.226 -0.0341 -1.1884 -0.4799 41414TIP3 H280817 8.029 9.953 1.323 -0.3810 -0.6885 -0.8629 41415TIP3 OH280818 6.479 4.102 10.537 0.5953 0.0192 -0.1628 41415TIP3 H180819 6.436 4.102 10.451 -1.2309 0.0656 0.6989 41415TIP3 H280820 6.427 4.042 10.590 0.4493 1.5064 1.4876 41416TIP3 OH280821 3.089 7.335 9.508 -0.2865 0.0747 -0.7845 41416TIP3 H180822 3.110 7.390 9.584 -1.3813 -0.8887 0.2811 41416TIP3 H280823 3.052 7.395 9.444 1.1404 0.9957 -0.7904 41417TIP3 OH280824 8.603 2.537 3.733 -0.0517 -0.1093 -0.1886 41417TIP3 H180825 8.513 2.552 3.704 -0.7451 0.8767 2.2365 41417TIP3 H280826 8.610 2.584 3.816 2.9185 0.4133 -0.6013 41418TIP3 OH280827 7.876 4.743 10.237 0.0515 0.5367 -0.1007 41418TIP3 H180828 7.955 4.700 10.203 -1.3901 -1.1460 -1.5085 41418TIP3 H280829 7.851 4.806 10.169 1.5543 3.0414 1.4920 41419TIP3 OH280830 1.257 10.847 9.097 0.2107 0.3547 0.2884 41419TIP3 H180831 1.288 10.770 9.049 -0.6840 0.1455 0.0323 41419TIP3 H280832 1.320 10.858 9.168 1.7891 0.8997 -1.1349 41420TIP3 OH280833 6.948 5.099 3.590 -0.2720 -0.1567 0.0166 41420TIP3 H180834 6.953 5.190 3.618 -1.7330 0.3261 -1.1633 41420TIP3 H280835 7.038 5.067 3.598 0.0611 1.0401 1.5039 41421TIP3 OH280836 3.624 6.006 10.910 0.3349 0.4997 -0.0547 41421TIP3 H180837 3.577 6.056 10.843 -0.3681 0.0319 0.0817 41421TIP3 H280838 3.574 6.019 10.990 -0.7627 -1.6214 -0.3162 41422TIP3 OH280839 2.238 6.888 1.761 0.3918 -0.5038 0.4221 41422TIP3 H180840 2.273 6.933 1.838 0.6895 0.0795 -0.0474 41422TIP3 H280841 2.301 6.906 1.692 -0.8825 0.6719 -0.4755 41423TIP3 OH280842 10.825 3.407 1.007 -0.0102 0.6728 -0.1236 41423TIP3 H180843 10.771 3.477 0.971 0.3410 0.7648 -0.4843 41423TIP3 H280844 10.899 3.400 0.946 0.0363 0.0949 -0.0105 41424TIP3 OH280845 3.371 6.051 0.314 0.2178 -0.0234 -0.2732 41424TIP3 H180846 3.277 6.054 0.298 0.0214 -0.2510 0.7462 41424TIP3 H280847 3.407 6.123 0.263 -0.7277 1.1753 0.7014 41425TIP3 OH280848 10.747 9.696 0.989 -0.1142 -0.3374 0.1048 41425TIP3 H180849 10.663 9.651 1.002 -0.0017 -0.6073 -0.0944 41425TIP3 H280850 10.769 9.679 0.897 1.6182 -2.8151 0.8722 41426TIP3 OH280851 9.394 6.497 3.105 -0.1559 0.6639 0.4481 41426TIP3 H180852 9.372 6.548 3.027 -0.6346 1.4530 1.0837 41426TIP3 H280853 9.334 6.529 3.172 -0.0664 -0.3333 1.0215 41427TIP3 OH280854 10.473 7.846 4.230 -0.8884 -0.6944 0.1295 41427TIP3 H180855 10.479 7.940 4.245 -0.8785 -0.8686 1.2533 41427TIP3 H280856 10.561 7.821 4.199 -0.5779 -0.5075 0.8455 41428TIP3 OH280857 3.621 0.593 3.476 0.4086 0.9107 0.1352 41428TIP3 H180858 3.648 0.517 3.528 0.0176 -0.0734 -1.0476 41428TIP3 H280859 3.702 0.642 3.460 0.6613 0.7519 0.9182 41429TIP3 OH280860 4.479 8.310 4.082 0.6793 -0.1236 0.6939 41429TIP3 H180861 4.423 8.272 4.149 1.0600 -1.7257 0.1363 41429TIP3 H280862 4.567 8.277 4.101 1.2080 1.2026 0.7053 41430TIP3 OH280863 3.627 4.092 11.709 0.2822 0.0344 -0.2086 41430TIP3 H180864 3.590 4.007 11.688 -0.0471 -0.8536 3.3379 41430TIP3 H280865 3.722 4.079 11.708 0.2748 0.0505 -1.1574 41431TIP3 OH280866 4.317 9.430 10.701 -0.4493 -0.1812 -0.2062 41431TIP3 H180867 4.399 9.413 10.747 0.2259 -1.0306 -1.6843 41431TIP3 H280868 4.293 9.519 10.728 0.2212 -0.4283 1.3032 41432TIP3 OH280869 10.382 6.172 12.039 0.0326 0.6143 0.2479 41432TIP3 H180870 10.295 6.169 12.080 0.6211 1.7368 1.6340 41432TIP3 H280871 10.439 6.124 12.100 0.4968 0.3440 -0.3870 41433TIP3 OH280872 2.007 8.730 11.202 -0.0792 -0.1593 -0.2932 41433TIP3 H180873 1.974 8.806 11.250 -0.5002 -1.1377 1.0333 41433TIP3 H280874 1.944 8.661 11.221 -0.4249 -0.5338 -2.5434 41434TIP3 OH280875 3.783 10.931 12.644 -0.3704 -0.1591 0.2552 41434TIP3 H180876 3.693 10.924 12.677 -0.7176 -2.9646 -0.9455 41434TIP3 H280877 3.837 10.942 12.723 -1.6047 -0.6670 1.2094 41435TIP3 OH280878 7.065 4.401 10.338 0.0512 -0.3627 -0.0142 41435TIP3 H180879 7.049 4.464 10.267 0.0424 -0.9174 -0.5171 41435TIP3 H280880 7.032 4.444 10.416 1.1227 0.7574 -0.1430 41436TIP3 OH280881 10.599 6.742 10.208 0.1853 -0.2712 -0.2200 41436TIP3 H180882 10.633 6.711 10.292 -0.3498 0.5410 0.3214 41436TIP3 H280883 10.505 6.724 10.213 0.0487 0.3905 -0.3654 41437TIP3 OH280884 1.436 10.952 2.769 -0.2246 0.3206 -0.5602 41437TIP3 H180885 1.409 11.019 2.832 2.3839 -0.6607 1.7915 41437TIP3 H280886 1.526 10.974 2.746 -0.1882 -0.9479 -1.8046 41438TIP3 OH280887 11.218 2.188 0.708 0.4263 0.4858 0.0808 41438TIP3 H180888 11.142 2.148 0.751 2.4049 -1.2498 2.2339 41438TIP3 H280889 11.222 2.276 0.745 0.0509 0.2328 0.7510 41439TIP3 OH280890 8.905 8.724 0.911 0.2852 -0.2050 0.3707 41439TIP3 H180891 8.985 8.760 0.873 0.1008 -0.1071 0.0695 41439TIP3 H280892 8.934 8.649 0.963 0.5912 -0.0592 0.4112 41440TIP3 OH280893 9.273 7.103 4.026 0.1294 0.2278 -0.5407 41440TIP3 H180894 9.211 7.037 4.058 -0.0990 0.4086 -0.6128 41440TIP3 H280895 9.349 7.052 3.997 -0.3484 -0.0666 -1.3101 41441TIP3 OH280896 0.326 3.085 2.912 -0.0699 0.2404 -0.3196 41441TIP3 H180897 0.301 3.037 2.991 0.0076 -0.4170 -0.6901 41441TIP3 H280898 0.311 3.177 2.935 -0.7292 0.0119 0.2165 41442TIP3 OH280899 4.908 4.778 7.818 0.0743 -0.1615 -0.5417 41442TIP3 H180900 4.863 4.709 7.768 -0.1555 -0.6553 0.3354 41442TIP3 H280901 4.971 4.731 7.873 -0.7966 0.2302 0.8211 41443TIP3 OH280902 1.076 11.529 3.527 -0.2411 -0.0457 0.5010 41443TIP3 H180903 0.990 11.490 3.547 -0.0706 -0.5763 0.2324 41443TIP3 H280904 1.134 11.494 3.595 0.3571 -1.9133 -0.8795 41444TIP3 OH280905 6.483 9.242 9.014 0.8256 -0.4474 -0.6119 41444TIP3 H180906 6.482 9.151 8.984 0.2380 -0.6592 0.0202 41444TIP3 H280907 6.426 9.288 8.953 -2.1227 -1.2815 1.3129 41445TIP3 OH280908 7.647 8.216 0.397 0.1624 -0.1051 0.2741 41445TIP3 H180909 7.575 8.249 0.343 0.4326 -1.2861 -0.8599 41445TIP3 H280910 7.715 8.283 0.389 -0.6865 0.8841 1.1347 41446TIP3 OH280911 7.354 11.272 10.159 -0.3634 -0.1656 -0.1796 41446TIP3 H180912 7.403 11.354 10.149 -1.0779 0.1573 -1.1288 41446TIP3 H280913 7.381 11.218 10.085 -1.1089 -0.1549 -0.4634 41447TIP3 OH280914 1.272 11.610 3.348 -0.2495 0.1549 -0.2782 41447TIP3 H180915 1.193 11.582 3.396 -0.8121 0.1499 -1.1870 41447TIP3 H280916 1.301 11.531 3.303 0.4709 0.0807 0.2934 41448TIP3 OH280917 3.290 6.232 10.045 -0.0146 -0.0746 0.5690 41448TIP3 H180918 3.353 6.295 10.009 -0.9591 0.9804 0.7136 41448TIP3 H280919 3.208 6.252 10.001 -0.3484 -1.1679 0.6758 41449TIP3 OH280920 8.372 5.047 12.074 0.2811 -0.0695 -0.4828 41449TIP3 H180921 8.435 5.017 12.140 0.1146 -1.0123 -0.7318 41449TIP3 H280922 8.368 5.142 12.085 -1.4504 -0.3657 2.4242 41450TIP3 OH280923 6.256 2.000 2.150 0.8329 0.5181 -0.6060 41450TIP3 H180924 6.257 2.008 2.054 0.7263 -1.4049 -0.8107 41450TIP3 H280925 6.209 1.919 2.167 1.4935 0.4383 1.0520 41451TIP3 OH280926 3.222 10.147 10.107 -0.3128 0.7055 0.0127 41451TIP3 H180927 3.129 10.169 10.116 -0.5807 -0.5092 0.4457 41451TIP3 H280928 3.238 10.151 10.013 -1.1010 -0.1694 -0.1726 41452TIP3 OH280929 8.593 2.947 8.145 0.3285 -0.7392 0.0566 41452TIP3 H180930 8.522 2.882 8.145 -0.6176 0.2394 -1.0705 41452TIP3 H280931 8.623 2.949 8.054 0.9440 -0.2310 0.2644 41453TIP3 OH280932 6.953 2.430 0.860 -0.0686 -0.2918 0.4971 41453TIP3 H180933 6.924 2.339 0.853 -1.2846 0.2014 -1.5134 41453TIP3 H280934 6.980 2.454 0.772 0.2714 1.3023 0.9955 41454TIP3 OH280935 7.528 3.820 9.444 -0.3033 -0.0065 0.3690 41454TIP3 H180936 7.433 3.826 9.436 -0.6699 -1.8846 2.1636 41454TIP3 H280937 7.562 3.842 9.357 -2.2068 2.7624 0.2357 41455TIP3 OH280938 10.187 2.794 0.364 0.4038 0.0597 -0.3357 41455TIP3 H180939 10.097 2.784 0.332 0.5416 -0.9240 -0.4341 41455TIP3 H280940 10.232 2.715 0.336 0.7812 -0.3904 1.4559 41456TIP3 OH280941 3.969 3.986 3.831 -0.1200 0.3304 -0.0515 41456TIP3 H180942 3.943 3.933 3.755 0.9064 -0.7576 0.3255 41456TIP3 H280943 3.979 4.075 3.796 -0.5206 0.0188 -0.9957 41457TIP3 OH280944 9.789 11.771 10.066 -0.2069 0.0819 0.2434 41457TIP3 H180945 9.775 11.801 9.976 0.2303 -0.6378 -0.0711 41457TIP3 H280946 9.874 11.809 10.091 -2.0247 3.6944 1.8332 41458TIP3 OH280947 2.876 6.499 0.080 -0.3499 0.2981 0.3456 41458TIP3 H180948 2.916 6.491 -0.006 1.1252 0.2426 1.0039 41458TIP3 H280949 2.785 6.523 0.062 -0.1229 0.0997 -1.2154 41459TIP3 OH280950 10.108 8.839 2.540 0.1630 -0.2910 0.0363 41459TIP3 H180951 10.014 8.850 2.527 0.5511 1.3896 -1.9295 41459TIP3 H280952 10.138 8.923 2.575 0.9392 -0.8692 0.8281 41460TIP3 OH280953 11.322 6.665 3.511 0.1283 0.1832 -0.0308 41460TIP3 H180954 11.264 6.736 3.485 -0.0227 -0.3646 -1.2605 41460TIP3 H280955 11.263 6.595 3.539 0.2062 -0.1297 -0.6334 41461TIP3 OH280956 5.289 2.656 10.215 0.0174 -0.3317 0.2009 41461TIP3 H180957 5.314 2.696 10.132 1.8346 -0.7470 0.4918 41461TIP3 H280958 5.333 2.710 10.281 -0.5394 -0.6311 0.8215 41462TIP3 OH280959 8.087 9.315 2.279 0.2578 0.9006 -0.4694 41462TIP3 H180960 8.004 9.342 2.317 -0.4706 -1.2384 -0.3806 41462TIP3 H280961 8.071 9.226 2.247 2.5027 0.4316 -0.4802 41463TIP3 OH280962 4.733 6.392 12.394 -0.8475 0.3426 -0.3925 41463TIP3 H180963 4.823 6.360 12.399 -1.7816 -2.4554 0.4416 41463TIP3 H280964 4.739 6.473 12.344 1.7711 -1.3260 -3.1167 41464TIP3 OH280965 2.261 11.545 3.894 0.1887 0.1818 0.8769 41464TIP3 H180966 2.304 11.581 3.816 -0.6773 0.0336 0.3156 41464TIP3 H280967 2.274 11.451 3.889 1.0814 0.2544 1.5095 41465TIP3 OH280968 7.581 9.061 10.234 -0.1448 -0.1147 -0.3939 41465TIP3 H180969 7.540 9.011 10.164 -1.8623 2.2779 -1.2548 41465TIP3 H280970 7.531 9.038 10.313 0.1747 -0.9707 -0.4375 41466TIP3 OH280971 2.558 6.286 8.620 0.0661 0.2533 -0.1796 41466TIP3 H180972 2.598 6.222 8.678 -0.3554 -0.5214 -0.7263 41466TIP3 H280973 2.628 6.314 8.562 -0.1803 -1.1907 -1.2170 41467TIP3 OH280974 8.604 9.766 8.192 0.2924 -0.3192 -0.0936 41467TIP3 H180975 8.686 9.816 8.187 0.0662 -0.0504 -1.5415 41467TIP3 H280976 8.626 9.682 8.150 -0.5707 0.3449 -1.9598 41468TIP3 OH280977 4.029 9.683 10.225 -0.6162 -0.1130 0.2795 41468TIP3 H180978 4.076 9.692 10.142 1.5650 -4.0789 0.8376 41468TIP3 H280979 3.948 9.638 10.202 -0.0118 -1.2124 0.2726 41469TIP3 OH280980 9.569 1.191 3.406 0.1482 -0.1927 0.1420 41469TIP3 H180981 9.575 1.236 3.322 -0.3842 0.7820 0.6126 41469TIP3 H280982 9.480 1.156 3.408 -0.2099 0.7031 0.7293 41470TIP3 OH280983 2.297 10.112 4.156 0.6058 -0.3894 0.1409 41470TIP3 H180984 2.277 10.196 4.115 1.0101 -0.0298 0.6616 41470TIP3 H280985 2.284 10.048 4.086 0.4998 0.1269 -0.3240 41471TIP3 OH280986 2.456 7.328 11.447 -0.1166 -0.0583 0.0601 41471TIP3 H180987 2.398 7.402 11.463 -1.2051 -0.9064 0.1065 41471TIP3 H280988 2.539 7.354 11.487 -0.8293 0.6357 1.1453 41472TIP3 OH280989 8.614 6.284 1.679 -0.1963 0.2201 0.6674 41472TIP3 H180990 8.531 6.279 1.633 -0.4151 -0.6381 1.1406 41472TIP3 H280991 8.591 6.287 1.772 0.2998 -0.3916 0.8209 41473TIP3 OH280992 11.575 3.467 2.647 -0.2873 -0.0458 0.3720 41473TIP3 H180993 11.533 3.388 2.681 -0.0471 0.3442 1.6144 41473TIP3 H280994 11.669 3.447 2.650 -0.2194 0.3233 0.8081 41474TIP3 OH280995 2.651 9.876 9.268 -0.7064 -0.0002 -0.4055 41474TIP3 H180996 2.614 9.944 9.211 1.4549 0.9420 -0.7691 41474TIP3 H280997 2.663 9.801 9.210 -2.6562 -0.6129 -0.1087 41475TIP3 OH280998 0.058 4.384 1.251 0.0569 0.0959 0.1079 41475TIP3 H180999 0.126 4.451 1.249 0.4152 -0.1569 1.9533 41475TIP3 H281000 -0.009 4.420 1.309 0.3421 -1.1899 1.2710 41476TIP3 OH281001 9.210 10.312 11.544 0.4167 -0.1058 0.5909 41476TIP3 H181002 9.301 10.284 11.528 0.9301 1.7931 -0.1182 41476TIP3 H281003 9.169 10.306 11.457 0.0260 -0.3809 0.7941 41477TIP3 OH281004 3.288 5.792 2.327 0.3991 -0.3910 -0.1878 41477TIP3 H181005 3.244 5.864 2.282 1.8052 -1.4584 -3.5686 41477TIP3 H281006 3.380 5.816 2.326 0.6284 -1.1748 0.8160 41478TIP3 OH281007 11.338 9.996 1.950 -0.2405 0.3410 0.4617 41478TIP3 H181008 11.407 10.027 2.008 1.5040 -2.8212 0.3312 41478TIP3 H281009 11.308 9.914 1.991 -0.7298 -0.6626 -1.7677 41479TIP3 OH281010 10.123 11.702 8.925 -0.0036 -0.0970 0.4632 41479TIP3 H181011 10.063 11.632 8.948 -1.2538 1.5596 2.6346 41479TIP3 H281012 10.073 11.759 8.868 0.5217 -0.2094 -0.1205 41480TIP3 OH281013 0.002 10.899 12.424 -0.2738 0.5746 0.0031 41480TIP3 H181014 0.058 10.888 12.347 -2.0154 1.0406 -1.3981 41480TIP3 H281015 0.022 10.987 12.456 2.0469 -0.4110 1.4854 41481TIP3 OH281016 9.704 10.077 11.673 -0.3215 -0.2421 -0.2021 41481TIP3 H181017 9.646 10.097 11.747 2.0521 -0.6692 1.9409 41481TIP3 H281018 9.740 10.161 11.647 0.0650 -0.2609 0.2549 41482TIP3 OH281019 4.447 11.365 10.685 -0.9966 0.0811 -0.2201 41482TIP3 H181020 4.504 11.319 10.746 -1.8446 -1.2196 -0.3795 41482TIP3 H281021 4.410 11.436 10.737 -0.7268 -0.2356 0.4247 41483TIP3 OH281022 9.017 4.416 1.158 0.1066 0.0667 -0.3263 41483TIP3 H181023 9.027 4.332 1.203 -0.6084 0.1001 -0.0979 41483TIP3 H281024 9.022 4.481 1.227 1.1999 0.2629 -0.5637 41484TIP3 OH281025 3.166 6.933 8.794 0.2222 -0.0331 0.0558 41484TIP3 H181026 3.105 6.907 8.862 0.4098 0.6220 0.4853 41484TIP3 H281027 3.245 6.881 8.811 0.2670 0.1256 0.3392 41485TIP3 OH281028 6.480 8.503 12.686 -0.6004 0.2078 0.9229 41485TIP3 H181029 6.450 8.440 12.752 0.4259 1.5299 2.7434 41485TIP3 H281030 6.575 8.503 12.695 -0.5050 1.0371 0.0194 41486TIP3 OH281031 8.392 5.446 4.990 -0.2241 -0.1970 -0.1279 41486TIP3 H181032 8.351 5.389 5.056 1.8079 -2.6680 -0.8142 41486TIP3 H281033 8.368 5.406 4.907 2.3385 -0.9303 -0.5867 41487TIP3 OH281034 10.385 3.544 8.164 0.5026 0.5171 0.1248 41487TIP3 H181035 10.394 3.616 8.226 -0.8874 0.5992 0.2623 41487TIP3 H281036 10.311 3.570 8.108 -0.0748 -0.8310 0.2391 41488TIP3 OH281037 2.772 9.176 2.836 -0.1533 -0.3508 0.5097 41488TIP3 H181038 2.777 9.192 2.930 0.2205 -0.7453 0.5602 41488TIP3 H281039 2.836 9.107 2.820 -0.2628 -0.3337 -0.0245 41489TIP3 OH281040 10.037 2.007 11.214 -0.4356 -0.5052 0.3319 41489TIP3 H181041 9.962 2.047 11.257 -0.6319 -0.2183 -0.2694 41489TIP3 H281042 10.053 1.927 11.264 -2.2685 -1.5210 -0.6132 41490TIP3 OH281043 8.813 6.960 10.642 -1.1465 1.0687 0.1632 41490TIP3 H181044 8.853 6.995 10.721 -1.1752 1.3015 0.0757 41490TIP3 H281045 8.756 7.031 10.611 1.0358 2.1519 -1.6909 41491TIP3 OH281046 1.142 5.478 11.861 -0.3924 0.4746 0.3279 41491TIP3 H181047 1.133 5.561 11.814 -1.6643 -0.5213 -1.3026 41491TIP3 H281048 1.236 5.466 11.870 -0.1809 2.3903 1.1910 41492TIP3 OH281049 10.888 4.926 10.393 -0.1368 -0.0231 0.5133 41492TIP3 H181050 10.942 4.872 10.335 -1.7558 -0.6544 -0.4986 41492TIP3 H281051 10.836 4.980 10.333 -2.0605 -0.9048 1.3040 41493TIP3 OH281052 4.522 6.847 10.739 0.3445 -0.2697 0.1508 41493TIP3 H181053 4.555 6.881 10.656 -0.0193 0.2637 0.2220 41493TIP3 H281054 4.574 6.768 10.754 0.2604 -0.4981 -0.6927 41494TIP3 OH281055 10.479 1.870 2.645 -0.3919 -0.7300 0.0415 41494TIP3 H181056 10.509 1.807 2.580 2.0570 -0.7312 1.0756 41494TIP3 H281057 10.528 1.848 2.724 0.6482 2.4931 0.4233 41495TIP3 OH281058 4.166 0.203 10.419 0.4173 0.0692 -0.2517 41495TIP3 H181059 4.139 0.291 10.394 0.0264 0.3106 0.9396 41495TIP3 H281060 4.128 0.190 10.506 1.7099 -0.7025 0.2390 41496TIP3 OH281061 9.123 1.476 0.421 0.3153 -0.1349 -0.2632 41496TIP3 H181062 9.116 1.544 0.354 1.0481 0.8666 0.6375 41496TIP3 H281063 9.214 1.445 0.414 0.3080 -0.2332 0.0540 41497TIP3 OH281064 7.652 9.642 2.642 -0.2384 0.5526 -0.6466 41497TIP3 H181065 7.727 9.694 2.613 -0.1063 -0.1232 -1.5703 41497TIP3 H281066 7.600 9.703 2.695 0.2410 1.4304 -1.1515 41498TIP3 OH281067 8.346 9.362 10.626 -0.6137 -0.0568 -0.1899 41498TIP3 H181068 8.265 9.378 10.675 -0.7965 -0.0084 -0.5054 41498TIP3 H281069 8.393 9.446 10.629 -0.1945 -0.3178 0.6912 41499TIP3 OH281070 5.668 6.234 4.233 0.0937 -0.5045 0.4929 41499TIP3 H181071 5.719 6.284 4.168 -0.2135 -0.3406 0.3765 41499TIP3 H281072 5.734 6.186 4.283 0.4092 0.1531 0.7195 41500TIP3 OH281073 9.456 0.114 0.648 -0.2390 -0.4657 -0.1517 41500TIP3 H181074 9.513 0.190 0.651 1.6665 -1.7149 -2.1332 41500TIP3 H281075 9.500 0.048 0.701 1.0504 -1.8987 -2.7921 41501TIP3 OH281076 6.009 11.506 12.153 0.2552 0.0520 -0.1838 41501TIP3 H181077 6.000 11.601 12.164 -0.2076 -0.0852 0.7216 41501TIP3 H281078 5.919 11.475 12.141 0.3265 -0.3543 0.2958 41502TIP3 OH281079 7.894 11.884 1.858 0.5694 -0.0824 0.5431 41502TIP3 H181080 7.857 11.797 1.868 0.1695 -0.1060 -0.9091 41502TIP3 H281081 7.962 11.875 1.791 -0.5017 0.9607 -0.7585 41503TIP3 OH281082 2.535 10.299 12.634 -0.4870 -0.3740 -0.0623 41503TIP3 H181083 2.550 10.385 12.673 -1.7150 0.2305 -0.8592 41503TIP3 H281084 2.464 10.313 12.572 0.5375 -1.5666 -1.5783 41504TIP3 OH281085 8.182 4.547 11.366 -0.6013 -0.4430 0.3448 41504TIP3 H181086 8.159 4.454 11.378 0.7419 -0.6801 1.3059 41504TIP3 H281087 8.275 4.552 11.389 -0.0810 0.7733 -1.7356 41505TIP3 OH281088 5.673 7.561 2.459 0.1426 0.5204 -0.3767 41505TIP3 H181089 5.630 7.628 2.511 -1.0041 1.1128 -1.9856 41505TIP3 H281090 5.715 7.609 2.388 -2.0885 -0.4542 -2.5208 41506TIP3 OH281091 7.792 6.884 1.218 -1.0450 -0.5528 0.6822 41506TIP3 H181092 7.740 6.875 1.139 -1.6127 1.7620 0.7102 41506TIP3 H281093 7.880 6.906 1.187 -1.0577 -0.5132 0.6739 41507TIP3 OH281094 2.717 11.243 4.564 -0.1447 0.1588 -0.2930 41507TIP3 H181095 2.707 11.260 4.657 -0.2626 -0.9847 -0.0854 41507TIP3 H281096 2.812 11.231 4.552 -0.1309 0.2926 -0.3227 41508TIP3 OH281097 8.791 7.782 1.281 -0.1372 0.3525 0.6287 41508TIP3 H181098 8.711 7.751 1.324 -1.1597 1.3219 -0.4752 41508TIP3 H281099 8.824 7.705 1.233 -2.2470 0.6689 -1.5224 41509TIP3 OH281100 9.130 8.022 0.772 -0.2913 0.2252 -0.1669 41509TIP3 H181101 9.168 7.954 0.717 -0.6478 -2.0407 2.2000 41509TIP3 H281102 9.057 8.057 0.721 0.6661 -0.2672 -1.9440 41510TIP3 OH281103 10.349 0.530 1.913 -0.1939 0.0501 0.0438 41510TIP3 H181104 10.386 0.519 2.000 -0.9732 -0.8216 0.2877 41510TIP3 H281105 10.283 0.461 1.907 1.0743 -1.0830 -1.9140 41511TIP3 OH281106 11.363 8.953 0.858 -0.4390 -0.3119 0.2963 41511TIP3 H181107 11.392 8.877 0.909 1.6259 -0.9205 -1.6019 41511TIP3 H281108 11.339 9.019 0.924 1.8201 -1.1420 2.0803 41512TIP3 OH281109 7.108 2.619 1.960 -0.4584 -0.2041 0.0446 41512TIP3 H181110 7.080 2.615 1.868 -0.1541 -1.1101 -0.0180 41512TIP3 H281111 7.034 2.659 2.006 -0.4546 0.6256 -0.6527 41513TIP3 OH281112 2.083 0.306 1.807 -0.5048 0.6143 0.0141 41513TIP3 H181113 2.063 0.312 1.713 0.9303 0.7179 -0.3029 41513TIP3 H281114 1.997 0.300 1.849 -1.1516 -1.7182 -1.4382 41514TIP3 OH281115 4.844 10.959 10.099 0.0777 -0.2360 -0.4728 41514TIP3 H181116 4.800 11.016 10.162 -1.2176 0.4403 -1.9168 41514TIP3 H281117 4.815 10.871 10.123 0.8315 -0.1661 0.7934 41515TIP3 OH281118 10.524 0.212 5.058 -0.8476 0.0372 0.0253 41515TIP3 H181119 10.588 0.219 5.128 -0.3041 -0.4277 -0.4176 41515TIP3 H281120 10.479 0.297 5.058 0.4423 0.7475 -0.2978 41516TIP3 OH281121 2.280 6.223 8.871 0.0067 -0.4007 -1.3262 41516TIP3 H181122 2.230 6.241 8.792 -0.9586 -0.5430 -0.7517 41516TIP3 H281123 2.216 6.191 8.934 1.1981 -3.0177 -1.3418 41517TIP3 OH281124 11.748 1.495 8.770 0.2098 0.0798 0.0185 41517TIP3 H181125 11.700 1.460 8.695 -1.4277 -1.2816 1.6099 41517TIP3 H281126 11.693 1.475 8.846 1.9587 1.0705 1.6533 41518TIP3 OH281127 8.899 4.426 12.464 -0.4408 -0.0242 -0.8003 41518TIP3 H181128 8.857 4.367 12.401 2.2993 -2.2092 -0.7673 41518TIP3 H281129 8.884 4.385 12.549 -0.7143 0.7444 -0.4725 41519TIP3 OH281130 10.767 3.598 2.447 -0.2437 -0.0502 0.3640 41519TIP3 H181131 10.739 3.684 2.416 2.5245 0.3723 -1.4011 41519TIP3 H281132 10.764 3.542 2.369 1.9266 -0.3811 0.4538 41520TIP3 OH281133 1.755 1.007 9.842 0.3289 0.8204 -0.1854 41520TIP3 H181134 1.811 1.085 9.847 0.9157 0.3886 0.1925 41520TIP3 H281135 1.816 0.934 9.848 -0.0431 0.2879 -2.2816 41521TIP3 OH281136 10.155 3.893 9.873 -0.4796 0.0733 0.1985 41521TIP3 H181137 10.241 3.875 9.910 -0.5771 0.5945 0.6887 41521TIP3 H281138 10.093 3.859 9.938 -0.6680 -1.6250 -0.8033 41522TIP3 OH281139 5.450 5.679 1.367 -0.0278 -0.3814 -0.7837 41522TIP3 H181140 5.464 5.585 1.358 2.2988 -0.1927 0.1634 41522TIP3 H281141 5.365 5.695 1.326 -0.7789 -2.9798 -0.4057 41523TIP3 OH281142 7.774 4.514 10.085 1.2323 0.2120 -0.1883 41523TIP3 H181143 7.834 4.444 10.060 1.2499 -0.3687 1.3749 41523TIP3 H281144 7.827 4.594 10.080 1.5155 -0.0079 -0.9207 41524TIP3 OH281145 3.611 11.011 8.319 0.0519 -0.1088 0.1700 41524TIP3 H181146 3.620 11.103 8.294 0.2244 0.2896 1.6201 41524TIP3 H281147 3.519 10.991 8.304 0.4200 -0.3122 -2.0739 41525TIP3 OH281148 1.434 4.449 1.725 0.8126 0.3656 -0.2154 41525TIP3 H181149 1.406 4.403 1.646 -0.9284 -0.9683 1.1006 41525TIP3 H281150 1.424 4.542 1.704 2.1578 0.1305 -2.1368 41526TIP3 OH281151 6.940 2.102 11.459 0.0310 0.7462 -0.1461 41526TIP3 H181152 7.029 2.071 11.477 -0.5529 0.6841 3.5997 41526TIP3 H281153 6.890 2.022 11.441 0.1362 0.3323 1.2406 41527TIP3 OH281154 5.862 2.091 1.361 -0.3658 -0.4033 -0.2418 41527TIP3 H181155 5.791 2.136 1.406 -1.3799 0.3837 -2.4502 41527TIP3 H281156 5.819 2.020 1.313 0.1442 0.5650 -2.2426 41528TIP3 OH281157 2.622 9.981 8.851 0.3801 -0.0053 -0.3539 41528TIP3 H181158 2.585 10.022 8.929 0.0657 0.4485 -0.7321 41528TIP3 H281159 2.625 10.052 8.786 -0.3338 -0.6258 -1.0789 41529TIP3 OH281160 6.567 7.129 11.243 0.8800 -0.0836 0.4472 41529TIP3 H181161 6.575 7.186 11.319 -1.4708 0.3659 0.4482 41529TIP3 H281162 6.499 7.065 11.268 -1.5161 1.3181 -1.8813 41530TIP3 OH281163 11.265 11.560 2.004 -0.3154 -0.2323 -0.0250 41530TIP3 H181164 11.229 11.490 1.949 -2.1568 0.4668 0.2302 41530TIP3 H281165 11.298 11.625 1.942 -1.8828 0.3011 -0.3488 41531TIP3 OH281166 9.191 5.198 11.354 -0.0015 0.2197 0.1777 41531TIP3 H181167 9.110 5.163 11.388 -1.3666 2.6937 -0.2603 41531TIP3 H281168 9.221 5.133 11.290 -1.4455 -0.8830 0.5773 41532TIP3 OH281169 9.981 0.872 1.791 0.3232 -0.0811 -0.4166 41532TIP3 H181170 10.033 0.792 1.789 0.5784 0.0548 0.3826 41532TIP3 H281171 9.898 0.846 1.830 0.4669 0.0772 -0.0037 41533TIP3 OH281172 1.975 10.610 8.927 -0.9718 -0.0878 -0.7741 41533TIP3 H181173 1.975 10.675 8.857 0.1500 0.7537 -0.0172 41533TIP3 H281174 1.883 10.586 8.937 -1.1229 -0.6024 -2.8452 41534TIP3 OH281175 10.417 0.388 1.600 -0.1454 0.5794 0.1159 41534TIP3 H181176 10.498 0.421 1.562 -0.4525 0.6418 -0.5046 41534TIP3 H281177 10.418 0.419 1.691 1.1969 -0.6319 0.5470 41535TIP3 OH281178 6.701 10.800 3.520 0.0085 0.4454 0.5709 41535TIP3 H181179 6.679 10.858 3.593 -0.4935 -1.2271 1.8372 41535TIP3 H281180 6.777 10.750 3.552 -0.4982 -0.6221 0.1625 41536TIP3 OH281181 5.587 1.870 11.931 -0.0905 0.2955 0.1738 41536TIP3 H181182 5.600 1.875 12.026 -0.2195 0.7484 0.1696 41536TIP3 H281183 5.503 1.824 11.921 0.2613 -0.3806 0.2589 41537TIP3 OH281184 8.753 11.173 3.735 -0.1364 0.6278 -0.4822 41537TIP3 H181185 8.717 11.108 3.674 0.0906 -0.2930 0.3495 41537TIP3 H281186 8.754 11.255 3.685 -2.2486 0.4288 -0.9420 41538TIP3 OH281187 10.251 8.583 3.281 -0.1629 -0.5282 -0.5307 41538TIP3 H181188 10.303 8.509 3.251 -1.1696 -0.4566 -2.5828 41538TIP3 H281189 10.162 8.550 3.288 -0.3956 0.1469 -0.0948 41539TIP3 OH281190 5.310 1.312 11.192 1.1784 0.6233 0.5637 41539TIP3 H181191 5.269 1.360 11.263 0.7422 1.3309 -0.1590 41539TIP3 H281192 5.280 1.355 11.113 0.9122 -0.7270 -0.1038 41540TIP3 OH281193 6.725 1.172 2.718 -0.2777 -0.1838 0.0974 41540TIP3 H181194 6.793 1.165 2.785 0.7278 0.6166 -0.7945 41540TIP3 H281195 6.676 1.251 2.740 -0.4572 -0.3621 0.3359 41541TIP3 OH281196 3.768 8.475 3.726 -0.3223 0.0440 -0.0486 41541TIP3 H181197 3.736 8.405 3.782 -0.0650 1.5230 2.0744 41541TIP3 H281198 3.704 8.545 3.736 1.6984 1.7895 1.5804 41542TIP3 OH281199 3.399 3.035 12.410 -0.2191 -0.1147 0.2442 41542TIP3 H181200 3.328 3.089 12.444 1.0496 0.3774 2.3088 41542TIP3 H281201 3.414 2.969 12.478 0.0302 -1.4266 -1.0387 41543TIP3 OH281202 8.288 9.984 11.316 0.0743 -0.0889 -0.6065 41543TIP3 H181203 8.302 10.048 11.386 -2.0820 -0.2911 0.0738 41543TIP3 H281204 8.376 9.951 11.296 0.9486 1.2866 0.7242 41544TIP3 OH281205 3.173 0.783 2.225 0.2460 -0.1283 -0.5388 41544TIP3 H181206 3.217 0.868 2.215 -0.0696 0.2679 1.0646 41544TIP3 H281207 3.121 0.793 2.304 0.3424 -1.8826 -0.2144 41545TIP3 OH281208 5.193 0.736 4.092 -0.8331 0.4379 -0.3538 41545TIP3 H181209 5.226 0.795 4.024 -0.3776 0.5658 -0.0232 41545TIP3 H281210 5.255 0.745 4.165 -2.0685 1.3732 0.6330 41546TIP3 OH281211 2.837 10.946 3.398 -0.1165 -0.0660 -0.2849 41546TIP3 H181212 2.775 11.004 3.355 -0.7647 0.5112 1.3308 41546TIP3 H281213 2.883 11.003 3.461 -0.2440 -1.1243 0.8097 41547TIP3 OH281214 7.573 7.398 4.343 0.2735 0.2285 -0.2834 41547TIP3 H181215 7.593 7.486 4.311 1.9061 -0.0094 0.0258 41547TIP3 H281216 7.620 7.340 4.283 -1.1545 -0.4796 -0.7611 41548TIP3 OH281217 8.644 6.708 12.315 -0.6177 0.0133 -0.2336 41548TIP3 H181218 8.731 6.681 12.344 -1.6266 -0.5307 2.6228 41548TIP3 H281219 8.654 6.799 12.289 0.7024 0.1848 0.7838 41549TIP3 OH281220 7.126 7.532 10.030 0.4868 0.0061 -0.1906 41549TIP3 H181221 7.203 7.579 10.061 -0.0912 0.1494 1.1087 41549TIP3 H281222 7.080 7.506 10.110 -1.2613 0.6561 -0.9191 41550TIP3 OH281223 8.687 7.646 4.313 -0.0854 0.0237 -0.8364 41550TIP3 H181224 8.651 7.699 4.242 1.7668 0.1933 -1.7044 41550TIP3 H281225 8.656 7.557 4.294 0.3327 0.0754 -1.8407 41551TIP3 OH281226 10.309 8.385 4.185 -0.2246 0.5199 -0.2233 41551TIP3 H181227 10.370 8.341 4.126 -1.2477 -0.9858 -0.2313 41551TIP3 H281228 10.230 8.397 4.132 -0.2751 1.5494 0.0738 41552TIP3 OH281229 6.649 1.630 3.147 -0.6416 -0.3816 0.1183 41552TIP3 H181230 6.637 1.705 3.205 2.8777 1.3259 -1.0728 41552TIP3 H281231 6.721 1.581 3.187 1.2779 0.3682 -2.1987 41553TIP3 OH281232 11.866 10.884 9.835 0.2710 -0.1549 1.0267 41553TIP3 H181233 11.796 10.934 9.795 0.5337 -1.9375 -1.9090 41553TIP3 H281234 11.826 10.843 9.912 -0.8590 1.6599 1.4504 41554TIP3 OH281235 9.699 1.736 10.131 0.4082 0.3051 0.0207 41554TIP3 H181236 9.659 1.652 10.153 -0.2836 0.2886 -1.2349 41554TIP3 H281237 9.664 1.797 10.197 -0.6966 0.0167 -0.2771 41555TIP3 OH281238 11.812 9.401 1.656 0.5287 0.0333 0.1541 41555TIP3 H181239 11.897 9.408 1.700 1.9794 0.4077 -2.4541 41555TIP3 H281240 11.748 9.431 1.721 2.8538 4.3305 0.8515 41556TIP3 OH281241 2.986 4.718 9.485 -0.2369 -0.3963 0.1641 41556TIP3 H181242 2.890 4.712 9.479 -0.2918 1.0899 -0.8341 41556TIP3 H281243 3.001 4.776 9.560 -0.1024 -0.7262 0.3943 41557TIP3 OH281244 0.447 6.949 1.454 0.1578 -0.7142 -0.0405 41557TIP3 H181245 0.370 7.003 1.476 1.6633 1.2421 0.7493 41557TIP3 H281246 0.455 6.888 1.528 1.0313 1.0605 1.4048 41558TIP3 OH281247 4.698 8.827 0.145 0.8024 -0.0546 -0.7773 41558TIP3 H181248 4.681 8.755 0.206 2.0355 0.8503 0.7275 41558TIP3 H281249 4.759 8.790 0.081 1.6692 -0.3104 0.1553 41559TIP3 OH281250 5.338 4.591 8.445 0.5951 0.1748 0.1031 41559TIP3 H181251 5.430 4.564 8.444 0.7750 0.7753 -0.1453 41559TIP3 H281252 5.336 4.669 8.389 0.0254 0.4552 0.5136 41560TIP3 OH281253 3.226 5.069 3.913 -0.8232 0.4934 -0.0333 41560TIP3 H181254 3.203 5.046 4.002 -3.1243 1.1365 -0.4010 41560TIP3 H281255 3.210 4.990 3.862 -2.0358 0.8545 -0.2420 41561TIP3 OH281256 3.887 4.900 2.896 0.5067 0.0357 -0.5086 41561TIP3 H181257 3.873 4.805 2.893 0.5299 0.0443 -0.9295 41561TIP3 H281258 3.802 4.938 2.875 0.1413 0.1313 1.0114 41562TIP3 OH281259 0.922 1.884 2.674 0.0874 -0.0729 0.4861 41562TIP3 H181260 0.957 1.951 2.734 -2.4811 0.1003 1.9496 41562TIP3 H281261 0.866 1.933 2.614 1.6581 -0.4234 -1.3388 41563TIP3 OH281262 5.463 11.902 9.107 -0.2062 0.1289 0.1692 41563TIP3 H181263 5.535 11.890 9.045 0.2769 0.7182 0.6018 41563TIP3 H281264 5.411 11.822 9.099 0.3502 -0.1935 -0.3364 41564TIP3 OH281265 6.917 0.897 11.612 -0.3246 -0.1840 -0.9083 41564TIP3 H181266 6.980 0.870 11.545 0.5717 -1.0598 0.2569 41564TIP3 H281267 6.866 0.818 11.630 -0.4455 0.0021 -0.4313 41565TIP3 OH281268 4.020 10.730 0.635 -0.3051 0.3245 0.2896 41565TIP3 H181269 4.043 10.738 0.542 -2.0500 0.9674 -0.1278 41565TIP3 H281270 4.013 10.635 0.650 0.7050 0.1921 -0.0397 41566TIP3 OH281271 3.426 2.466 4.158 0.6950 0.2367 -0.2545 41566TIP3 H181272 3.411 2.481 4.065 -0.0207 -2.4128 -0.6196 41566TIP3 H281273 3.518 2.491 4.171 0.2340 2.6842 -1.1350 41567TIP3 OH281274 10.635 1.116 10.983 -0.0039 0.0809 -0.2803 41567TIP3 H181275 10.572 1.096 11.053 -2.6400 2.5681 -1.7260 41567TIP3 H281276 10.716 1.139 11.030 -0.8046 -1.0054 1.7768 41568TIP3 OH281277 8.300 11.112 1.768 0.3797 0.3648 0.3652 41568TIP3 H181278 8.222 11.056 1.771 0.5692 0.0716 -0.0615 41568TIP3 H281279 8.347 11.083 1.690 0.8917 0.5731 0.5936 41569TIP3 OH281280 11.060 11.741 2.502 -0.5933 -0.8837 -0.0861 41569TIP3 H181281 11.074 11.686 2.425 -1.1576 -2.6048 0.9793 41569TIP3 H281282 11.134 11.722 2.559 0.6260 1.5004 -0.7487 41570TIP3 OH281283 3.245 1.497 10.913 -0.2883 -0.1490 -0.5307 41570TIP3 H181284 3.308 1.489 10.841 -0.0354 1.1882 -0.4796 41570TIP3 H281285 3.161 1.472 10.875 0.1578 -1.4470 -0.7327 41571TIP3 OH281286 10.776 10.556 12.243 0.2964 -0.3826 -0.7041 41571TIP3 H181287 10.862 10.560 12.285 -1.0277 0.4759 2.2385 41571TIP3 H281288 10.781 10.620 12.172 1.9997 -0.1469 -0.4182 41572TIP3 OH281289 6.299 7.980 5.365 -0.1079 0.3556 -0.6962 41572TIP3 H181290 6.375 8.038 5.358 -0.1763 0.3833 -1.2021 41572TIP3 H281291 6.227 8.032 5.330 -0.5248 0.6239 0.4893 41573TIP3 OH281292 11.185 7.010 3.449 0.1850 0.0494 0.2249 41573TIP3 H181293 11.120 7.074 3.476 -1.4225 -1.8420 1.0768 41573TIP3 H281294 11.193 7.021 3.355 -2.7829 -0.8381 -0.2304 41574TIP3 OH281295 10.315 2.282 1.830 -0.4527 -0.1912 0.3733 41574TIP3 H181296 10.229 2.278 1.872 -0.6462 -0.7155 -0.0568 41574TIP3 H281297 10.362 2.350 1.878 -0.7210 -0.6729 1.3485 41575TIP3 OH281298 1.372 10.086 9.145 0.4572 -0.1046 0.2541 41575TIP3 H181299 1.335 10.164 9.103 0.0504 -0.9501 -1.0217 41575TIP3 H281300 1.338 10.089 9.235 0.0881 0.9420 0.1014 41576TIP3 OH281301 6.392 3.402 10.562 -0.1595 0.0600 -0.2969 41576TIP3 H181302 6.431 3.315 10.565 -1.3849 -0.5439 -0.9255 41576TIP3 H281303 6.459 3.457 10.523 0.6526 -0.5835 0.1613 41577TIP3 OH281304 4.320 8.348 12.106 -0.0921 -0.6695 -0.1572 41577TIP3 H181305 4.363 8.433 12.101 0.4057 -0.6874 2.5175 41577TIP3 H281306 4.391 8.285 12.095 0.2430 -0.6922 1.7991 41578TIP3 OH281307 5.951 5.192 11.115 0.4005 -0.5030 -0.2360 41578TIP3 H181308 6.021 5.253 11.141 1.5717 -1.2385 -1.5546 41578TIP3 H281309 5.912 5.165 11.198 -0.9226 2.8275 0.4073 41579TIP3 OH281310 1.134 0.851 9.896 -0.2706 0.3124 -0.0670 41579TIP3 H181311 1.083 0.810 9.965 1.5426 -1.1914 0.4834 41579TIP3 H281312 1.071 0.901 9.844 -2.3535 -1.9000 0.2049 41580TIP3 OH281313 9.119 7.660 9.394 0.5726 -0.0966 0.2114 41580TIP3 H181314 9.203 7.615 9.387 -0.6501 -2.4986 -0.2690 41580TIP3 H281315 9.137 7.750 9.367 3.2662 -0.0907 1.6784 41581TIP3 OH281316 0.334 1.080 8.983 -1.1021 -0.3407 -0.4641 41581TIP3 H181317 0.268 1.063 9.050 -0.5578 -0.1511 0.1370 41581TIP3 H281318 0.322 1.172 8.960 1.4238 0.9584 2.5356 41582TIP3 OH281319 3.855 7.834 9.237 0.3768 -0.3615 -0.1646 41582TIP3 H181320 3.782 7.777 9.216 -0.9608 1.9468 -2.4046 41582TIP3 H281321 3.817 7.904 9.291 0.8984 0.7933 -1.2343 41583TIP3 OH281322 7.775 1.429 11.728 -0.4618 -0.6803 -0.3646 41583TIP3 H181323 7.776 1.519 11.762 -0.5370 -0.6310 -0.4924 41583TIP3 H281324 7.866 1.400 11.734 -0.0334 0.1432 -2.2901 41584TIP3 OH281325 1.198 8.624 1.502 0.4060 0.0945 -0.2649 41584TIP3 H181326 1.155 8.666 1.427 1.6022 0.4283 -0.7835 41584TIP3 H281327 1.215 8.696 1.563 0.4267 -0.0029 -0.1558 41585TIP3 OH281328 1.630 0.775 2.366 0.3125 -0.1493 -0.0803 41585TIP3 H181329 1.679 0.693 2.355 0.3836 -0.1003 -0.1261 41585TIP3 H281330 1.665 0.833 2.299 0.6050 0.0806 0.2662 41586TIP3 OH281331 7.816 6.111 10.566 -0.0911 -0.4458 0.0244 41586TIP3 H181332 7.735 6.144 10.606 -0.4174 0.0825 -1.0376 41586TIP3 H281333 7.829 6.025 10.606 0.7793 0.8944 2.8860 41587TIP3 OH281334 3.792 6.264 10.149 0.0251 0.3620 0.0023 41587TIP3 H181335 3.706 6.229 10.172 0.1868 0.4323 0.7203 41587TIP3 H281336 3.854 6.206 10.194 0.3668 0.1619 -0.7090 41588TIP3 OH281337 3.421 10.445 10.623 0.4670 -0.1023 0.5540 41588TIP3 H181338 3.365 10.523 10.618 -3.2227 -2.5642 -1.5733 41588TIP3 H281339 3.469 10.445 10.540 2.4673 1.0484 1.6170 41589TIP3 OH281340 8.601 4.843 4.214 -0.0969 0.0212 -0.0840 41589TIP3 H181341 8.559 4.922 4.247 0.0236 1.0762 -2.3176 41589TIP3 H281342 8.686 4.872 4.182 1.5457 -1.6975 2.3470 41590TIP3 OH281343 9.086 6.365 3.735 -0.6611 -0.5654 0.6663 41590TIP3 H181344 9.122 6.337 3.819 1.4445 -1.0384 -0.3257 41590TIP3 H281345 9.050 6.285 3.696 -0.1468 -0.6971 0.4439 41591TIP3 OH281346 4.626 10.968 12.296 -0.1522 -0.3948 0.4293 41591TIP3 H181347 4.662 10.879 12.295 0.4791 -0.1477 0.5068 41591TIP3 H281348 4.562 10.968 12.225 1.0841 -0.4229 -0.7410 41592TIP3 OH281349 9.894 6.725 10.736 0.2654 0.4032 -0.0558 41592TIP3 H181350 9.834 6.758 10.670 -0.4702 0.1111 0.4596 41592TIP3 H281351 9.894 6.630 10.724 0.3787 0.3747 0.1567 41593TIP3 OH281352 5.006 7.667 11.347 -0.0972 0.5092 0.1461 41593TIP3 H181353 4.963 7.711 11.420 -1.3043 -1.5502 0.7658 41593TIP3 H281354 4.934 7.643 11.288 0.6706 0.5669 -0.8482 41594TIP3 OH281355 10.910 8.805 0.832 -0.7506 0.0069 -0.5078 41594TIP3 H181356 10.966 8.803 0.910 -0.8747 2.3578 -0.2657 41594TIP3 H281357 10.885 8.714 0.818 1.1298 -0.7948 0.8327 41595TIP3 OH281358 5.505 0.966 0.812 -0.3568 0.5319 0.8090 41595TIP3 H181359 5.492 0.918 0.894 -0.4304 -1.3837 -0.2698 41595TIP3 H281360 5.599 0.984 0.810 -0.4055 0.9096 1.4588 41596TIP3 OH281361 2.096 5.417 9.594 0.1379 0.4752 0.2825 41596TIP3 H181362 2.037 5.406 9.520 -0.7973 1.2802 0.8830 41596TIP3 H281363 2.038 5.437 9.668 1.0110 -0.6806 1.3253 41597TIP3 OH281364 3.360 6.467 8.637 0.2436 -0.3598 -0.2286 41597TIP3 H181365 3.359 6.412 8.559 0.6855 -0.2243 -0.3302 41597TIP3 H281366 3.295 6.535 8.619 0.2026 -0.4418 -0.3908 41598TIP3 OH281367 2.559 2.916 7.804 0.1516 0.0674 0.5612 41598TIP3 H181368 2.485 2.873 7.762 -0.0687 -1.3838 2.2666 41598TIP3 H281369 2.520 2.980 7.864 0.2604 -0.3767 1.1243 41599TIP3 OH281370 7.791 9.775 9.812 0.4553 0.0234 0.0970 41599TIP3 H181371 7.884 9.777 9.833 0.5704 1.3766 -0.3793 41599TIP3 H281372 7.776 9.690 9.772 0.8237 -1.4597 2.8626 41600TIP3 OH281373 6.797 11.279 9.747 0.4391 -0.0703 0.1538 41600TIP3 H181374 6.867 11.214 9.756 -0.9686 -1.4955 1.2942 41600TIP3 H281375 6.820 11.348 9.810 0.5318 -0.8053 0.9351 41601TIP3 OH281376 9.141 7.425 0.902 -0.3496 -0.6028 0.1830 41601TIP3 H181377 9.125 7.340 0.859 -0.4547 -1.8632 2.5506 41601TIP3 H281378 9.127 7.407 0.995 -0.5093 2.0867 0.7351 41602TIP3 OH281379 2.108 10.376 10.635 -0.4229 -0.3827 0.1015 41602TIP3 H181380 2.032 10.406 10.684 -0.1073 -0.6119 0.7462 41602TIP3 H281381 2.183 10.402 10.689 0.1063 1.7743 -1.5256 41603TIP3 OH281382 10.769 6.239 9.118 -0.1607 -0.4488 -0.4325 41603TIP3 H181383 10.776 6.245 9.022 0.9742 0.5697 -0.3137 41603TIP3 H281384 10.848 6.193 9.145 0.3555 0.7172 0.1196 41604TIP3 OH281385 8.563 0.530 0.726 -0.3393 0.2312 -0.1391 41604TIP3 H181386 8.653 0.560 0.718 0.4347 -1.7892 0.5093 41604TIP3 H281387 8.568 0.452 0.781 -2.6453 0.7904 0.9893 41605TIP3 OH281388 6.459 0.610 8.795 -0.1925 -0.5450 -0.2245 41605TIP3 H181389 6.374 0.576 8.768 0.1863 -0.9208 -0.9587 41605TIP3 H281390 6.445 0.705 8.802 -0.2200 -0.3557 -2.1713 41606TIP3 OH281391 2.839 4.612 10.475 0.0622 0.5858 0.3145 41606TIP3 H181392 2.933 4.612 10.457 0.3265 0.5056 1.6030 41606TIP3 H281393 2.802 4.559 10.405 0.8086 1.6665 -0.9558 41607TIP3 OH281394 9.028 11.044 12.221 -0.9140 -0.0342 -0.0851 41607TIP3 H181395 9.102 11.073 12.169 -0.2314 -2.4734 -0.5913 41607TIP3 H281396 8.984 10.979 12.166 -2.4994 0.2049 0.8401 41608TIP3 OH281397 8.717 2.015 1.462 -0.3125 0.0705 -0.5345 41608TIP3 H181398 8.761 2.083 1.410 1.4758 0.0383 0.8447 41608TIP3 H281399 8.760 2.018 1.547 -1.7766 -1.2614 0.3030 41609TIP3 OH281400 4.068 9.197 4.180 0.5024 -0.1611 0.2111 41609TIP3 H181401 4.132 9.194 4.251 0.9517 0.8860 -0.1376 41609TIP3 H281402 4.026 9.282 4.189 -0.9126 -0.8505 0.4660 41610TIP3 OH281403 8.600 1.736 12.646 0.0002 -0.5048 0.2161 41610TIP3 H181404 8.645 1.716 12.728 -0.4215 0.1818 0.6266 41610TIP3 H281405 8.639 1.819 12.617 1.7063 -1.7994 -1.4398 41611TIP3 OH281406 11.838 5.298 1.340 0.1073 0.6063 0.2741 41611TIP3 H181407 11.856 5.261 1.427 -0.8358 -0.9532 -0.1499 41611TIP3 H281408 11.817 5.222 1.286 0.6088 1.5593 -1.3179 41612TIP3 OH281409 2.696 11.327 4.171 -0.4875 0.1715 -0.1498 41612TIP3 H181410 2.671 11.384 4.243 0.6981 1.4649 -0.6960 41612TIP3 H281411 2.778 11.364 4.139 -0.0844 -1.3959 -1.0589 41613TIP3 OH281412 3.514 6.832 9.807 -0.2777 0.2754 0.0062 41613TIP3 H181413 3.519 6.908 9.748 0.9199 0.0447 -0.2168 41613TIP3 H281414 3.437 6.784 9.778 -0.2681 0.6974 -0.7345 41614TIP3 OH281415 0.600 2.595 1.351 0.2658 0.1594 -0.3145 41614TIP3 H181416 0.641 2.572 1.434 1.0564 0.8362 -0.5070 41614TIP3 H281417 0.553 2.516 1.324 0.9461 -0.4267 0.2104 41615TIP3 OH281418 1.700 9.410 10.977 -0.3133 -0.5049 -0.3571 41615TIP3 H181419 1.759 9.481 10.951 -0.2339 -0.1191 0.8107 41615TIP3 H281420 1.684 9.362 10.896 0.8579 -0.0676 -0.8766 41616TIP3 OH281421 11.639 5.306 12.283 -0.0379 -0.6931 0.1693 41616TIP3 H181422 11.723 5.266 12.306 -0.3605 -1.2069 0.4943 41616TIP3 H281423 11.655 5.400 12.287 0.4667 -0.7870 0.4485 41617TIP3 OH281424 11.274 4.572 3.768 0.0684 0.5382 0.3161 41617TIP3 H181425 11.306 4.559 3.679 -0.7844 -0.7059 0.1734 41617TIP3 H281426 11.276 4.485 3.808 -1.8993 0.6395 0.7035 41618TIP3 OH281427 11.271 9.115 3.258 0.2232 0.0785 0.2040 41618TIP3 H181428 11.268 9.108 3.163 -0.0147 -3.8264 0.3460 41618TIP3 H281429 11.341 9.178 3.275 0.7721 0.3327 -2.5311 41619TIP3 OH281430 0.184 11.474 4.659 0.0935 0.1339 0.6672 41619TIP3 H181431 0.106 11.475 4.715 -0.1336 1.2346 0.3604 41619TIP3 H281432 0.195 11.382 4.634 -1.1689 -0.0257 0.6265 41620TIP3 OH281433 5.706 0.992 1.937 0.1360 -0.3353 0.2953 41620TIP3 H181434 5.756 1.071 1.954 -0.9060 -0.1174 2.8510 41620TIP3 H281435 5.620 1.023 1.908 0.0066 -0.5503 0.4428 41621TIP3 OH281436 7.455 3.710 1.095 0.5075 -0.5983 0.4944 41621TIP3 H181437 7.494 3.720 1.181 -0.7093 -0.4917 1.0604 41621TIP3 H281438 7.458 3.616 1.077 -1.7320 -1.0260 1.9250 41622TIP3 OH281439 3.666 10.460 1.854 0.4048 0.3082 -0.2266 41622TIP3 H181440 3.580 10.496 1.875 0.3752 -0.4637 1.0643 41622TIP3 H281441 3.648 10.377 1.810 0.4745 -0.2675 0.8075 41623TIP3 OH281442 9.422 5.750 0.699 0.1900 -0.6288 -0.6578 41623TIP3 H181443 9.367 5.675 0.678 1.5235 -1.8701 0.1135 41623TIP3 H281444 9.362 5.815 0.737 -0.7215 -1.9864 0.2924 41624TIP3 OH281445 0.866 10.809 9.285 -0.4146 0.1056 0.0910 41624TIP3 H181446 0.787 10.756 9.296 -0.7681 0.5134 -0.4264 41624TIP3 H281447 0.938 10.750 9.308 -0.9468 0.2093 2.1748 41625TIP3 OH281448 11.344 5.750 11.535 -0.0750 0.2436 0.2886 41625TIP3 H181449 11.323 5.716 11.449 2.1470 0.1238 -0.2788 41625TIP3 H281450 11.400 5.683 11.575 0.6593 1.1976 0.9490 41626TIP3 OH281451 8.671 5.326 9.155 -0.5059 0.1015 0.3703 41626TIP3 H181452 8.628 5.276 9.224 0.4004 -0.1980 0.7250 41626TIP3 H281453 8.641 5.416 9.168 0.1535 0.1725 1.5666 41627TIP3 OH281454 1.586 0.742 3.709 0.6782 -0.1322 0.1024 41627TIP3 H181455 1.674 0.724 3.742 1.1127 0.7781 -0.5357 41627TIP3 H281456 1.587 0.835 3.687 0.9595 -0.9207 -4.0441 41628TIP3 OH281457 10.318 2.844 9.050 0.4708 -0.4188 -0.6002 41628TIP3 H181458 10.244 2.875 8.997 0.3579 0.6071 0.1258 41628TIP3 H281459 10.277 2.789 9.117 0.2171 0.9418 0.4058 41629TIP3 OH281460 5.745 0.433 0.148 0.2771 0.1097 0.2889 41629TIP3 H181461 5.724 0.340 0.142 0.0237 0.2639 -2.6600 41629TIP3 H281462 5.671 0.471 0.196 -0.7491 -0.9017 -0.4491 41630TIP3 OH281463 5.759 5.144 3.810 0.1693 0.6242 -0.6283 41630TIP3 H181464 5.682 5.171 3.759 0.0990 -0.5671 -1.1798 41630TIP3 H281465 5.759 5.203 3.885 -1.0255 0.9460 -0.8507 41631TIP3 OH281466 2.321 5.498 1.938 0.4891 -0.0240 0.1204 41631TIP3 H181467 2.364 5.540 1.864 0.9084 -1.2196 -0.3380 41631TIP3 H281468 2.383 5.431 1.967 -1.0952 -1.9261 -0.6688 41632TIP3 OH281469 5.989 6.224 9.276 0.1975 0.1013 0.0506 41632TIP3 H181470 6.053 6.265 9.334 -0.9054 -1.1754 2.3230 41632TIP3 H281471 5.913 6.282 9.280 0.1729 0.0885 -0.2520 41633TIP3 OH281472 10.105 4.519 2.387 0.4679 -0.3799 0.0447 41633TIP3 H181473 10.048 4.551 2.456 -0.6147 -0.8393 -0.6175 41633TIP3 H281474 10.157 4.450 2.428 -1.4573 -1.9451 -0.0196 41634TIP3 OH281475 5.679 10.130 0.785 -0.3434 0.5020 -0.2455 41634TIP3 H181476 5.767 10.168 0.790 0.6232 -1.7230 2.0081 41634TIP3 H281477 5.621 10.205 0.774 1.8187 1.9888 -2.6176 41635TIP3 OH281478 11.734 11.457 4.609 -0.1770 -0.0190 -0.3664 41635TIP3 H181479 11.639 11.465 4.603 -0.0184 1.1782 -2.0019 41635TIP3 H281480 11.752 11.368 4.579 -0.7625 -0.2179 -0.1502 41636TIP3 OH281481 9.349 9.953 2.606 -0.1690 -0.8142 0.2608 41636TIP3 H181482 9.312 10.041 2.598 2.6381 0.5528 1.1986 41636TIP3 H281483 9.338 9.915 2.519 0.6862 1.3948 -0.8977 41637TIP3 OH281484 6.224 1.310 0.318 0.9662 -0.2828 -0.1153 41637TIP3 H181485 6.315 1.335 0.302 1.4372 -1.6888 0.2465 41637TIP3 H281486 6.227 1.257 0.398 -0.3295 0.5652 0.5240 41638TIP3 OH281487 5.798 2.984 11.164 -0.2480 0.2871 -0.0513 41638TIP3 H181488 5.740 2.955 11.234 -0.9370 -0.2766 -0.8354 41638TIP3 H281489 5.758 3.065 11.131 -1.6930 -1.0717 -1.8347 41639TIP3 OH281490 8.450 6.041 2.096 0.0003 -0.1766 0.2418 41639TIP3 H181491 8.391 6.006 2.163 0.0215 -3.6979 -1.3171 41639TIP3 H281492 8.537 6.011 2.122 0.2222 -0.2157 -0.4985 41640TIP3 OH281493 8.632 3.934 1.366 -0.4575 0.0792 0.1338 41640TIP3 H181494 8.567 3.999 1.391 -0.0304 0.3791 0.4705 41640TIP3 H281495 8.667 3.902 1.450 0.2536 0.3518 -0.0589 41641TIP3 OH281496 2.046 5.762 2.714 0.0514 -0.0462 -0.3286 41641TIP3 H181497 2.139 5.777 2.731 -0.0176 -0.5274 0.5699 41641TIP3 H281498 2.012 5.848 2.691 0.8041 0.0540 -1.1080 41642TIP3 OH281499 6.247 1.303 12.407 -0.6259 0.1541 0.8223 41642TIP3 H181500 6.339 1.328 12.412 -0.8970 1.1976 0.9003 41642TIP3 H281501 6.210 1.359 12.338 -0.9604 -1.0725 -0.0277 41643TIP3 OH281502 3.474 10.471 9.731 0.1304 -0.4514 0.2569 41643TIP3 H181503 3.508 10.533 9.796 0.4379 0.2305 -0.5493 41643TIP3 H281504 3.384 10.455 9.758 -0.0445 0.5763 0.3092 41644TIP3 OH281505 1.335 7.897 11.482 0.1544 -0.5218 0.6480 41644TIP3 H181506 1.314 7.964 11.547 0.3323 0.5668 -0.3779 41644TIP3 H281507 1.400 7.938 11.425 0.8404 -1.8441 0.4388 41645TIP3 OH281508 7.247 5.207 11.433 0.2593 0.4510 0.4650 41645TIP3 H181509 7.198 5.127 11.417 0.5040 0.2983 0.4648 41645TIP3 H281510 7.319 5.179 11.490 0.3785 0.6589 0.4170 41646TIP3 OH281511 7.214 4.530 0.459 0.1554 0.4317 -0.5425 41646TIP3 H181512 7.274 4.600 0.486 0.7313 -0.1822 -0.1794 41646TIP3 H281513 7.176 4.498 0.541 -1.5622 1.5656 -0.8554 41647TIP3 OH281514 8.069 11.245 10.716 0.2370 -0.6742 -0.1677 41647TIP3 H181515 8.019 11.164 10.726 -1.7156 0.2237 -1.8281 41647TIP3 H281516 8.048 11.274 10.627 3.7269 -0.1617 -0.9479 41648TIP3 OH281517 8.787 7.100 11.354 0.0810 0.4288 0.4090 41648TIP3 H181518 8.829 7.032 11.407 -0.2701 0.8455 1.2517 41648TIP3 H281519 8.712 7.055 11.314 1.8366 -0.5870 -1.9424 41649TIP3 OH281520 3.429 3.357 11.901 0.3102 0.2681 -0.4350 41649TIP3 H181521 3.393 3.279 11.942 -0.5572 0.5542 -0.6171 41649TIP3 H281522 3.476 3.402 11.971 -1.0520 0.6984 0.2403 41650TIP3 OH281523 1.367 6.606 0.280 -0.0519 0.9371 0.1005 41650TIP3 H181524 1.282 6.587 0.318 0.0654 3.2497 1.7995 41650TIP3 H281525 1.403 6.675 0.337 2.7525 0.3581 -0.8173 41651TIP3 OH281526 11.710 6.156 12.024 0.0922 -0.0516 -0.5171 41651TIP3 H181527 11.797 6.127 11.995 0.7380 1.6163 -0.3651 41651TIP3 H281528 11.668 6.189 11.945 -1.1747 -2.5113 -0.9623 41652TIP3 OH281529 3.962 1.534 9.934 -0.2532 -0.5485 0.3696 41652TIP3 H181530 3.880 1.485 9.934 0.1017 -1.1648 -0.4379 41652TIP3 H281531 4.023 1.479 9.984 -0.4080 0.0723 1.2751 41653TIP3 OH281532 4.196 5.588 10.223 0.0987 0.9617 -0.2101 41653TIP3 H181533 4.178 5.619 10.312 -0.7238 -0.5515 0.1761 41653TIP3 H281534 4.110 5.568 10.186 0.5721 -3.0716 0.4108 41654TIP3 OH281535 8.111 6.013 3.068 0.2895 -0.5562 0.0362 41654TIP3 H181536 8.185 6.070 3.050 0.5317 -0.2617 1.8324 41654TIP3 H281537 8.110 6.003 3.163 -1.7253 -0.8987 0.0320 41655TIP3 OH281538 7.251 2.726 4.157 0.5010 -0.6948 0.5489 41655TIP3 H181539 7.324 2.781 4.185 -1.4112 1.3287 1.9166 41655TIP3 H281540 7.223 2.682 4.238 -0.2710 -0.8202 0.2187 41656TIP3 OH281541 7.632 11.013 2.614 0.3518 -0.6903 0.2436 41656TIP3 H181542 7.562 11.054 2.562 1.6511 2.1559 0.5557 41656TIP3 H281543 7.696 10.984 2.549 0.0560 -0.9974 0.0831 41657TIP3 OH281544 3.392 11.643 9.143 -0.1137 -0.7500 0.1679 41657TIP3 H181545 3.342 11.593 9.207 -0.5864 -0.6151 -0.0914 41657TIP3 H281546 3.482 11.615 9.157 -0.1024 -0.1627 1.4110 41658TIP3 OH281547 7.868 1.425 12.714 -0.2074 -0.2622 0.4577 41658TIP3 H181548 7.954 1.404 12.679 0.6714 2.8186 0.4651 41658TIP3 H281549 7.806 1.399 12.645 0.9809 0.0330 -0.7563 41659TIP3 OH281550 10.149 6.578 4.423 0.2976 0.2959 0.1939 41659TIP3 H181551 10.229 6.626 4.403 0.4553 0.7404 1.7307 41659TIP3 H281552 10.151 6.567 4.518 0.1197 -2.5401 -0.0477 41660TIP3 OH281553 2.153 6.060 8.159 -0.0932 -0.0733 0.0989 41660TIP3 H181554 2.247 6.056 8.177 0.0504 1.1015 -0.2677 41660TIP3 H281555 2.138 6.152 8.135 -1.1096 -0.5385 -1.1291 41661TIP3 OH281556 1.312 8.355 9.057 -0.3295 0.1219 0.6695 41661TIP3 H181557 1.332 8.310 8.975 -2.4504 -0.4470 0.4129 41661TIP3 H281558 1.221 8.331 9.077 -0.0399 0.6278 2.9458 41662TIP3 OH281559 10.489 11.349 10.439 -0.0031 0.2932 0.9473 41662TIP3 H181560 10.423 11.391 10.383 0.0650 1.3185 1.6064 41662TIP3 H281561 10.439 11.292 10.497 -0.2385 0.5452 0.9911 41663TIP3 OH281562 4.264 3.327 12.113 0.4728 0.0035 -0.1601 41663TIP3 H181563 4.196 3.269 12.079 -1.4013 0.8284 1.9524 41663TIP3 H281564 4.312 3.357 12.035 -0.1320 -2.3147 -1.5100 41664TIP3 OH281565 8.980 4.321 3.743 -0.2939 -0.1703 -0.5358 41664TIP3 H181566 9.067 4.359 3.760 -1.3753 1.7157 1.1855 41664TIP3 H281567 8.995 4.227 3.743 1.7557 0.1091 -0.2621 41665TIP3 OH281568 3.920 8.645 10.504 -0.4559 -0.4403 0.3396 41665TIP3 H181569 4.004 8.615 10.472 0.2023 0.7779 0.8489 41665TIP3 H281570 3.903 8.591 10.582 1.2149 1.1034 1.8671 41666TIP3 OH281571 8.883 7.522 4.819 -0.3597 0.1655 0.0254 41666TIP3 H181572 8.927 7.437 4.825 -2.1755 -0.9712 -1.5458 41666TIP3 H281573 8.950 7.585 4.845 0.9107 -1.7342 1.7869 41667TIP3 OH281574 2.488 1.417 8.868 -0.0480 -0.0408 -0.3106 41667TIP3 H181575 2.516 1.344 8.924 -1.0484 -1.4247 -1.5289 41667TIP3 H281576 2.551 1.487 8.886 1.1196 -1.2987 0.7017 41668TIP3 OH281577 2.775 4.420 9.851 0.3047 -0.2136 0.0384 41668TIP3 H181578 2.817 4.504 9.838 1.5464 -0.7438 0.4315 41668TIP3 H281579 2.847 4.357 9.855 -0.6451 -1.5474 -1.9125 41669TIP3 OH281580 9.860 11.467 11.530 -0.3288 0.4503 0.0811 41669TIP3 H181581 9.952 11.459 11.554 0.7439 4.2369 -1.9266 41669TIP3 H281582 9.838 11.559 11.545 -3.6998 -0.1821 0.0061 41670TIP3 OH281583 3.797 0.151 1.481 0.2097 -0.0967 -0.0868 41670TIP3 H181584 3.703 0.161 1.493 -0.2345 -3.4706 0.3022 41670TIP3 H281585 3.815 0.190 1.396 -0.7842 3.7569 1.2662 41671TIP3 OH281586 10.270 6.032 8.401 -0.5287 -0.3705 -0.9692 41671TIP3 H181587 10.353 5.998 8.369 -0.9969 -0.4688 -2.1246 41671TIP3 H281588 10.267 6.122 8.370 -0.5179 -0.1117 -0.2535 41672TIP3 OH281589 4.493 1.413 0.446 -0.7048 0.3350 0.4253 41672TIP3 H181590 4.465 1.363 0.522 0.5213 0.7990 1.2089 41672TIP3 H281591 4.475 1.355 0.371 1.2645 -1.6200 1.3342 41673TIP3 OH281592 8.068 7.676 10.889 0.1489 0.1074 0.3577 41673TIP3 H181593 8.043 7.584 10.876 -0.4507 -0.0281 2.2162 41673TIP3 H281594 8.132 7.693 10.820 -2.0650 -0.7351 -2.0602 41674TIP3 OH281595 0.807 10.059 4.470 -0.5941 0.2903 0.3879 41674TIP3 H181596 0.717 10.059 4.502 -1.2997 0.3838 -1.4480 41674TIP3 H281597 0.844 9.977 4.501 -1.1234 0.5084 1.6455 41675TIP3 OH281598 3.051 5.274 12.957 -0.3751 -0.3776 0.2976 41675TIP3 H181599 3.066 5.243 12.867 1.8170 -0.3899 0.6065 41675TIP3 H281600 3.053 5.369 12.950 2.2959 -0.3465 0.6138 41676TIP3 OH281601 2.777 3.186 4.210 -0.3496 -0.3991 -0.5088 41676TIP3 H181602 2.699 3.184 4.155 -0.4339 0.5980 -0.4326 41676TIP3 H281603 2.749 3.147 4.293 -0.4571 -1.0874 -0.8584 41677TIP3 OH281604 9.127 8.286 3.198 -0.5493 -0.5367 -0.5145 41677TIP3 H181605 9.055 8.266 3.138 -0.9400 -0.2961 -0.1317 41677TIP3 H281606 9.165 8.201 3.220 -2.3026 -0.9556 1.2391 41678TIP3 OH281607 6.416 9.614 3.234 0.4700 0.2713 -0.4206 41678TIP3 H181608 6.486 9.589 3.173 0.5407 -0.4969 -0.0280 41678TIP3 H281609 6.364 9.535 3.244 -1.7958 1.3868 -2.4134 41679TIP3 OH281610 10.463 0.105 4.690 -0.3869 -0.6455 -0.7548 41679TIP3 H181611 10.413 0.023 4.696 -0.3091 -0.6897 -0.6958 41679TIP3 H281612 10.510 0.098 4.607 -1.7067 0.1053 -1.6115 41680TIP3 OH281613 3.282 6.430 1.873 -0.4145 0.6105 0.0266 41680TIP3 H181614 3.251 6.482 1.798 2.9648 -1.0465 -2.8425 41680TIP3 H281615 3.249 6.342 1.856 -1.9744 0.7158 2.1672 41681TIP3 OH281616 8.880 3.976 2.542 -0.2395 -0.1812 0.5364 41681TIP3 H181617 8.910 3.894 2.502 -0.4025 1.3698 -3.1530 41681TIP3 H281618 8.789 3.958 2.568 0.0723 -1.4786 0.7762 41682TIP3 OH281619 10.715 0.272 12.515 0.0297 -0.2277 -0.5824 41682TIP3 H181620 10.669 0.297 12.435 -2.1712 -1.3781 0.2478 41682TIP3 H281621 10.682 0.333 12.581 0.2835 -0.5833 -0.1246 41683TIP3 OH281622 0.123 6.749 2.506 -0.0102 -0.5060 0.3635 41683TIP3 H181623 0.105 6.757 2.413 0.3241 -0.5519 0.2922 41683TIP3 H281624 0.168 6.830 2.529 -1.7679 0.3635 0.9040 41684TIP3 OH281625 10.306 6.633 8.890 -0.0825 0.0195 -0.1496 41684TIP3 H181626 10.247 6.708 8.895 1.0590 0.8792 1.1606 41684TIP3 H281627 10.383 6.666 8.842 -0.0969 -0.6971 -0.6812 41685TIP3 OH281628 6.531 9.935 2.657 -0.5617 -0.5210 0.3506 41685TIP3 H181629 6.551 9.842 2.647 -1.5177 -0.7590 0.5550 41685TIP3 H281630 6.512 9.946 2.750 -0.8048 -0.1938 0.2646 41686TIP3 OH281631 4.769 10.710 10.161 -0.0397 -0.6152 0.5949 41686TIP3 H181632 4.791 10.655 10.236 -0.5005 -0.8190 0.5875 41686TIP3 H281633 4.706 10.657 10.111 -1.0565 0.2060 0.9675 41687TIP3 OH281634 3.183 7.757 8.051 0.4163 -0.2868 -0.0354 41687TIP3 H181635 3.275 7.735 8.059 0.4334 -0.5890 -0.8749 41687TIP3 H281636 3.182 7.848 8.021 0.4505 -0.3707 -0.2921 41688TIP3 OH281637 3.377 2.940 12.165 0.4210 0.3002 -0.2372 41688TIP3 H181638 3.397 2.969 12.254 -0.8585 0.6721 -0.0497 41688TIP3 H281639 3.294 2.893 12.173 0.4428 0.0817 -1.1848 41689TIP3 OH281640 3.629 9.707 8.713 0.4693 -0.0399 0.2538 41689TIP3 H181641 3.701 9.654 8.746 1.7557 1.5637 0.1758 41689TIP3 H281642 3.654 9.729 8.623 -0.7141 -0.4275 -0.2013 41690TIP3 OH281643 8.614 11.629 12.875 -0.1977 -0.1128 0.1810 41690TIP3 H181644 8.527 11.661 12.850 -0.2519 -0.5023 -0.1452 41690TIP3 H281645 8.667 11.708 12.885 -0.2096 0.0803 -1.0701 41691TIP3 OH281646 6.525 8.722 12.538 0.6858 0.4323 0.1503 41691TIP3 H181647 6.520 8.639 12.584 1.9203 -0.8356 -1.8736 41691TIP3 H281648 6.436 8.738 12.507 0.9584 -1.6938 -1.9445 41692TIP3 OH281649 1.420 6.533 8.823 0.7669 0.2437 0.1132 41692TIP3 H181650 1.419 6.536 8.727 0.0280 -0.4220 0.0953 41692TIP3 H281651 1.358 6.465 8.846 -1.6281 2.6094 1.1501 41693TIP3 OH281652 9.745 1.459 3.509 -0.1891 -0.3189 0.3435 41693TIP3 H181653 9.710 1.525 3.568 -0.9148 0.0430 -0.4674 41693TIP3 H281654 9.671 1.401 3.490 0.1389 -0.6712 0.1193 41694TIP3 OH281655 2.085 10.088 10.459 0.6998 -0.1569 -0.1126 41694TIP3 H181656 2.136 10.110 10.380 -1.1442 0.1749 -1.2793 41694TIP3 H281657 2.007 10.045 10.425 -0.1185 -0.0457 1.5578 41695TIP3 OH281658 5.063 6.632 3.882 -0.6674 0.1773 0.0681 41695TIP3 H181659 5.000 6.676 3.826 -1.8081 -0.2512 0.9551 41695TIP3 H281660 5.103 6.566 3.826 -1.8869 -0.3459 -0.2267 41696TIP3 OH281661 0.634 10.632 4.029 0.3537 -0.1389 0.3289 41696TIP3 H181662 0.566 10.568 4.006 0.7404 -0.5633 0.3578 41696TIP3 H281663 0.586 10.704 4.070 -0.0916 -0.3864 0.2492 41697TIP3 OH281664 9.446 10.137 2.963 0.1104 0.3785 0.1536 41697TIP3 H181665 9.505 10.209 2.983 0.3988 0.4151 -0.7801 41697TIP3 H281666 9.374 10.147 3.025 0.3345 1.2407 0.2888 41698TIP3 OH281667 9.003 10.602 8.350 -0.0800 0.5771 0.0258 41698TIP3 H181668 8.999 10.584 8.256 -2.0214 2.1070 -0.2558 41698TIP3 H281669 8.979 10.519 8.391 1.0758 -0.1926 -0.7849 41699TIP3 OH281670 5.801 2.863 9.984 -0.1618 -0.7534 -0.0270 41699TIP3 H181671 5.828 2.771 9.992 0.4321 -0.7310 -1.4400 41699TIP3 H281672 5.856 2.898 9.915 0.1011 0.8865 0.9667 41700TIP3 OH281673 10.732 2.685 1.863 0.2299 -0.5972 0.2110 41700TIP3 H181674 10.704 2.772 1.891 -0.2596 -1.0154 1.0462 41700TIP3 H281675 10.688 2.625 1.923 3.0034 -1.2815 1.7152 41701TIP3 OH281676 5.476 8.929 12.208 0.1785 0.0981 0.8125 41701TIP3 H181677 5.381 8.916 12.209 0.2128 -0.1439 1.0599 41701TIP3 H281678 5.490 9.002 12.268 0.1597 0.0386 0.8910 41702TIP3 OH281679 8.009 6.704 12.731 0.1928 -0.1806 0.4048 41702TIP3 H181680 8.032 6.622 12.775 2.4171 0.2943 0.2695 41702TIP3 H281681 7.951 6.749 12.793 0.0801 -1.2307 1.0935 41703TIP3 OH281682 6.322 6.893 2.806 -0.3426 -0.1719 0.2606 41703TIP3 H181683 6.322 6.799 2.826 -0.3647 0.2030 2.2388 41703TIP3 H281684 6.293 6.934 2.888 0.9868 1.6430 -0.1292 41704TIP3 OH281685 10.950 10.955 2.179 0.3668 -0.2929 -0.2929 41704TIP3 H181686 10.870 11.009 2.179 -0.3054 -1.2469 -0.8667 41704TIP3 H281687 10.985 10.965 2.267 -0.5378 -0.0607 0.0585 41705TIP3 OH281688 11.725 0.199 3.129 0.5444 -0.3127 -0.1178 41705TIP3 H181689 11.682 0.263 3.073 1.9111 0.6778 -0.0694 41705TIP3 H281690 11.711 0.115 3.085 1.0030 0.3622 -1.5960 41706TIP3 OH281691 2.855 2.880 8.846 0.1081 -0.3627 0.6500 41706TIP3 H181692 2.804 2.805 8.813 -1.7423 0.3192 1.7943 41706TIP3 H281693 2.889 2.850 8.931 -0.6460 0.0644 1.1156 41707TIP3 OH281694 9.202 7.492 12.896 0.2293 0.5133 0.7773 41707TIP3 H181695 9.172 7.533 12.814 1.3100 -0.6171 -0.2247 41707TIP3 H281696 9.137 7.519 12.961 0.6408 3.5033 0.1306 41708TIP3 OH281697 1.965 7.567 12.792 -0.2601 -0.1078 -0.3160 41708TIP3 H181698 2.000 7.479 12.806 -2.0650 -1.1271 -1.8012 41708TIP3 H281699 1.957 7.574 12.697 -1.2661 1.1970 -0.1595 41709TIP3 OH281700 9.955 4.575 1.862 -0.7206 -0.1295 -0.4178 41709TIP3 H181701 10.040 4.534 1.879 -0.0654 1.3245 -0.0384 41709TIP3 H281702 9.966 4.616 1.776 -0.5477 1.2420 0.2448 41710TIP3 OH281703 1.741 11.350 5.119 0.4298 -0.0338 0.1271 41710TIP3 H181704 1.791 11.269 5.126 -0.8435 -0.8893 -0.3908 41710TIP3 H281705 1.802 11.413 5.081 1.6997 -0.4820 1.3373 41711TIP3 OH281706 7.232 8.394 0.047 -0.3894 -0.5045 -0.4834 41711TIP3 H181707 7.181 8.470 0.075 0.8492 -0.4797 1.9736 41711TIP3 H281708 7.173 8.320 0.059 0.2996 -0.6299 3.4566 41712TIP3 OH281709 3.440 5.076 1.480 -0.1679 -0.1970 -0.1804 41712TIP3 H181710 3.405 5.050 1.395 0.2788 1.4616 -0.9105 41712TIP3 H281711 3.529 5.108 1.462 -0.0871 0.2471 0.8778 41713TIP3 OH281712 7.241 1.234 9.588 0.2074 0.0262 -0.1705 41713TIP3 H181713 7.314 1.182 9.623 0.3094 -0.6456 -1.3296 41713TIP3 H281714 7.197 1.174 9.528 1.2305 1.7197 -2.7660 41714TIP3 OH281715 0.718 10.969 0.947 0.2276 -0.0294 -0.2774 41714TIP3 H181716 0.757 10.981 1.034 1.1097 -0.4140 -0.6100 41714TIP3 H281717 0.742 11.049 0.900 0.2811 -0.0890 -0.3525 41715TIP3 OH281718 0.016 1.447 4.849 1.1339 -0.5240 0.3451 41715TIP3 H181719 0.077 1.457 4.776 -0.6324 -1.3370 -1.3326 41715TIP3 H281720 -0.018 1.358 4.840 0.3059 -0.3787 1.7321 41716TIP3 OH281721 5.758 9.823 1.899 0.0169 0.2067 0.5081 41716TIP3 H181722 5.744 9.903 1.948 -1.6481 1.5276 -1.8724 41716TIP3 H281723 5.706 9.757 1.945 -0.9723 1.2316 0.9064 41717TIP3 OH281724 3.289 11.508 1.865 -0.2134 -0.5471 -0.1624 41717TIP3 H181725 3.375 11.507 1.907 -0.2234 1.8811 0.0778 41717TIP3 H281726 3.230 11.540 1.933 -1.0402 -0.7973 -0.7461 41718TIP3 OH281727 0.980 9.951 2.111 -0.2389 -0.3807 0.7342 41718TIP3 H181728 0.927 9.890 2.060 -2.1407 0.6500 1.3829 41718TIP3 H281729 0.995 9.907 2.195 -2.4702 0.3408 1.5887 41719TIP3 OH281730 7.480 0.856 8.619 -0.4074 0.7444 -0.1935 41719TIP3 H181731 7.434 0.799 8.557 -0.4775 1.2972 -0.6539 41719TIP3 H281732 7.416 0.873 8.688 -0.4080 0.3225 -0.0869 41720TIP3 OH281733 2.030 2.637 1.214 0.0630 0.4223 -0.4372 41720TIP3 H181734 1.992 2.562 1.261 -2.2211 0.6627 -1.7703 41720TIP3 H281735 2.107 2.601 1.171 -1.2320 -1.3290 -1.4062 41721TIP3 OH281736 8.230 9.358 9.406 0.6877 -0.2466 -0.6910 41721TIP3 H181737 8.184 9.280 9.436 -1.2670 0.5177 -1.5588 41721TIP3 H281738 8.309 9.324 9.364 -1.2456 -2.0182 -3.1870 41722TIP3 OH281739 1.469 6.966 4.634 0.3738 0.0864 -0.1233 41722TIP3 H181740 1.409 6.977 4.560 0.6278 1.9513 -0.1005 41722TIP3 H281741 1.413 6.970 4.711 -0.1116 -3.4075 -0.1397 41723TIP3 OH281742 4.736 0.353 9.281 0.3521 -0.2017 -0.3807 41723TIP3 H181743 4.731 0.257 9.278 0.5655 -0.2230 -0.0511 41723TIP3 H281744 4.743 0.374 9.374 -0.9967 0.2034 -0.3487 41724TIP3 OH281745 1.156 4.789 9.189 -0.2428 -0.2275 -1.0598 41724TIP3 H181746 1.108 4.774 9.108 -0.8888 0.2714 -0.7806 41724TIP3 H281747 1.094 4.766 9.258 0.2792 -0.5897 -0.6986 41725TIP3 OH281748 7.581 9.173 11.156 0.1023 0.3951 -0.0660 41725TIP3 H181749 7.556 9.119 11.231 -1.1392 -1.3019 -1.6022 41725TIP3 H281750 7.669 9.144 11.134 -0.2094 -0.3960 -0.3180 41726TIP3 OH281751 11.314 7.885 9.849 -0.2358 -0.4156 0.0680 41726TIP3 H181752 11.376 7.878 9.922 -0.4028 -1.3722 0.1374 41726TIP3 H281753 11.297 7.978 9.840 -2.1006 -0.3599 2.8707 41727TIP3 OH281754 4.889 9.643 0.601 0.3696 0.4167 0.5877 41727TIP3 H181755 4.836 9.621 0.524 -0.6641 2.4210 0.6567 41727TIP3 H281756 4.977 9.612 0.579 -0.3052 -0.7716 -0.5850 41728TIP3 OH281757 3.342 5.293 11.292 0.0328 -0.0282 -0.4577 41728TIP3 H181758 3.280 5.224 11.317 0.0227 -0.0389 -0.5114 41728TIP3 H281759 3.354 5.281 11.198 -0.4248 0.4152 -0.5815 41729TIP3 OH281760 0.277 11.498 8.758 -0.6137 -0.3314 0.2100 41729TIP3 H181761 0.226 11.576 8.735 0.1102 -0.3664 -1.7208 41729TIP3 H281762 0.212 11.430 8.773 -1.1926 0.0616 -0.4702 41730TIP3 OH281763 4.942 7.313 11.771 -1.0809 -0.3615 -0.3929 41730TIP3 H181764 4.965 7.336 11.681 -0.1898 1.4665 0.2515 41730TIP3 H281765 5.023 7.279 11.808 -1.4361 -1.0760 -0.2665 41731TIP3 OH281766 8.918 7.688 12.657 1.1568 0.7210 -0.2261 41731TIP3 H181767 9.009 7.704 12.680 0.7604 2.5551 0.2155 41731TIP3 H281768 8.869 7.754 12.706 -0.4474 -0.4251 -0.2006 41732TIP3 OH281769 9.581 11.036 11.055 -0.5281 0.6030 0.4249 41732TIP3 H181770 9.614 11.091 11.126 -0.2915 0.6424 0.2851 41732TIP3 H281771 9.504 11.083 11.022 -0.9289 0.3439 0.9725 41733TIP3 OH281772 11.447 10.425 3.320 0.0258 -0.3869 0.0115 41733TIP3 H181773 11.441 10.390 3.231 -0.2129 0.2949 -0.2426 41733TIP3 H281774 11.533 10.466 3.324 -0.1719 0.0357 -0.0713 41734TIP3 OH281775 9.826 11.718 8.471 0.2376 0.4520 0.7060 41734TIP3 H181776 9.918 11.720 8.444 0.0766 0.9658 0.1784 41734TIP3 H281777 9.826 11.665 8.551 0.5998 -1.9181 -0.7731 41735TIP3 OH281778 5.152 10.796 9.428 0.7127 0.1975 -0.2435 41735TIP3 H181779 5.142 10.712 9.473 -1.2586 0.4050 -0.2282 41735TIP3 H281780 5.200 10.773 9.347 0.1905 -0.9454 -0.2538 41736TIP3 OH281781 1.059 5.005 10.013 0.1846 -0.0920 0.5436 41736TIP3 H181782 1.004 5.023 10.090 0.1968 -1.5481 0.9376 41736TIP3 H281783 1.134 5.063 10.023 -1.2805 2.0217 -0.0593 41737TIP3 OH281784 4.075 0.656 3.251 0.0281 -0.1965 -0.5789 41737TIP3 H181785 4.128 0.727 3.214 0.4555 1.0074 2.1007 41737TIP3 H281786 4.135 0.607 3.307 -1.4442 0.9423 2.2116 41738TIP3 OH281787 6.806 8.028 4.520 0.0082 0.0483 -0.0990 41738TIP3 H181788 6.726 8.057 4.563 0.3011 -2.2571 2.2992 41738TIP3 H281789 6.875 8.044 4.585 1.2868 0.7165 -1.5625 41739TIP3 OH281790 2.802 11.715 1.890 0.1273 -0.3190 -0.2402 41739TIP3 H181791 2.737 11.756 1.834 -1.1978 -1.4437 0.4028 41739TIP3 H281792 2.866 11.784 1.908 -0.8829 0.8227 -0.8819 41740TIP3 OH281793 5.193 1.942 10.270 -0.0887 -0.3096 0.5701 41740TIP3 H181794 5.186 1.978 10.182 0.6736 -1.0677 0.1881 41740TIP3 H281795 5.188 2.018 10.328 -2.5118 0.0567 0.0018 41741TIP3 OH281796 3.596 3.232 11.366 -0.5323 -0.2177 0.1607 41741TIP3 H181797 3.594 3.169 11.293 -1.3158 0.4611 -0.4187 41741TIP3 H281798 3.610 3.177 11.444 0.3121 -0.9557 -0.4848 41742TIP3 OH281799 6.226 7.661 5.003 -0.5178 0.4573 -0.6104 41742TIP3 H181800 6.138 7.698 5.007 -0.1470 1.8136 -3.2600 41742TIP3 H281801 6.278 7.718 5.059 -1.0149 0.5106 -0.1880 41743TIP3 OH281802 7.998 0.079 0.459 -0.2941 0.1950 0.4100 41743TIP3 H181803 7.919 0.134 0.461 0.5847 1.5471 -0.0843 41743TIP3 H281804 8.002 0.040 0.546 -1.4033 0.2602 0.5069 41744TIP3 OH281805 3.533 1.644 4.826 0.5249 0.4606 0.4807 41744TIP3 H181806 3.509 1.694 4.747 -0.5620 0.0715 0.5526 41744TIP3 H281807 3.612 1.688 4.858 0.4931 1.1583 -0.3403 41745TIP3 OH281808 2.403 10.697 4.963 0.4598 -0.3308 -0.2574 41745TIP3 H181809 2.487 10.666 4.998 -0.9786 -2.7741 1.3508 41745TIP3 H281810 2.371 10.759 5.028 -0.5747 -2.2043 1.1480 41746TIP3 OH281811 11.193 7.002 8.741 0.3612 -0.3077 -0.4149 41746TIP3 H181812 11.166 7.002 8.650 3.0511 1.0107 -1.3303 41746TIP3 H281813 11.262 6.935 8.746 1.0855 0.4570 0.3180 41747TIP3 OH281814 5.341 10.722 10.270 -0.3039 -0.6202 -0.0539 41747TIP3 H181815 5.251 10.691 10.280 -0.5783 0.2529 0.2003 41747TIP3 H281816 5.373 10.735 10.359 -0.3901 0.3818 -0.1582 41748TIP3 OH281817 3.220 11.054 2.645 0.9217 -0.3825 0.2604 41748TIP3 H181818 3.225 11.081 2.737 0.2018 -0.8273 0.4308 41748TIP3 H281819 3.278 10.978 2.639 1.5097 0.0638 0.1864 41749TIP3 OH281820 5.349 11.074 9.999 -0.2639 -0.2025 -0.2509 41749TIP3 H181821 5.375 11.020 10.074 0.3982 -0.3553 -0.5846 41749TIP3 H281822 5.420 11.062 9.935 -0.5019 0.4426 -0.6405 41750TIP3 OH281823 1.048 5.915 11.924 -0.2399 0.1636 0.3353 41750TIP3 H181824 1.106 5.957 11.987 0.7516 -2.5800 1.4139 41750TIP3 H281825 0.972 5.972 11.918 1.1595 2.2442 1.3427 41751TIP3 OH281826 9.319 4.958 0.360 0.2937 0.2672 0.3764 41751TIP3 H181827 9.334 4.864 0.349 -1.4618 -0.0465 0.3848 41751TIP3 H281828 9.308 4.991 0.271 0.2423 0.3489 0.4131 41752TIP3 OH281829 3.904 8.472 10.722 -0.4408 0.1582 -0.0527 41752TIP3 H181830 3.882 8.500 10.811 -2.9654 -0.7640 -0.2894 41752TIP3 H281831 3.959 8.394 10.735 -0.4123 0.2935 0.6895 41753TIP3 OH281832 11.022 8.785 3.497 0.2213 0.0612 0.1229 41753TIP3 H181833 11.081 8.717 3.463 1.0651 0.3054 1.0402 41753TIP3 H281834 11.076 8.864 3.499 -0.5342 0.5960 -0.2340 41754TIP3 OH281835 7.932 8.150 4.475 -0.0575 -0.2068 0.0989 41754TIP3 H181836 7.910 8.110 4.391 -1.8984 0.1811 0.3469 41754TIP3 H281837 7.892 8.237 4.472 0.2263 -0.0155 1.1990 41755TIP3 OH281838 6.014 1.791 11.665 0.4323 -0.2976 -0.0221 41755TIP3 H181839 6.035 1.723 11.729 0.9699 -1.5130 -1.4259 41755TIP3 H281840 6.099 1.825 11.637 0.2267 -0.0200 -0.3233 41756TIP3 OH281841 8.667 6.056 11.918 0.2992 -0.2164 -0.3554 41756TIP3 H181842 8.610 5.995 11.964 2.8630 -0.6264 2.6085 41756TIP3 H281843 8.622 6.141 11.924 -0.4511 -0.6829 1.0174 41757TIP3 OH281844 0.180 10.388 9.227 -0.3341 -0.2883 -0.0238 41757TIP3 H181845 0.092 10.352 9.240 -0.6990 1.1341 1.9653 41757TIP3 H281846 0.231 10.352 9.300 1.0256 -1.7808 -1.6304 41758TIP3 OH281847 0.026 3.809 10.135 0.1310 0.3724 -0.3181 41758TIP3 H181848 -0.061 3.840 10.161 0.8317 0.8639 1.5480 41758TIP3 H281849 0.042 3.852 10.051 -0.7433 1.6169 0.1265 41759TIP3 OH281850 8.741 2.471 2.150 0.6440 -0.3665 -0.0351 41759TIP3 H181851 8.752 2.394 2.095 -0.3489 0.3175 -1.2497 41759TIP3 H281852 8.830 2.494 2.177 1.1820 -0.6307 -1.4959 41760TIP3 OH281853 10.206 3.599 3.354 0.0880 -0.0895 0.0501 41760TIP3 H181854 10.194 3.680 3.304 0.3321 0.7123 1.2692 41760TIP3 H281855 10.282 3.616 3.410 -0.5085 -0.7639 1.0915 41761TIP3 OH281856 1.777 9.336 4.405 -0.4828 -0.2434 0.0222 41761TIP3 H181857 1.781 9.265 4.469 -1.6205 -0.7826 -0.4758 41761TIP3 H281858 1.698 9.385 4.428 -0.5384 -0.0447 -0.5616 41762TIP3 OH281859 7.219 5.147 12.830 -0.0367 -0.0804 0.5883 41762TIP3 H181860 7.288 5.097 12.785 0.0077 0.6496 -0.1693 41762TIP3 H281861 7.266 5.217 12.876 -0.4239 2.1999 -2.2532 41763TIP3 OH281862 5.598 2.469 3.780 0.1947 -0.0478 0.1307 41763TIP3 H181863 5.590 2.553 3.825 -0.3204 -0.1880 0.3065 41763TIP3 H281864 5.684 2.473 3.738 -0.3314 1.0974 -0.9290 41764TIP3 OH281865 5.865 2.700 1.728 -0.6692 -0.0554 -0.2285 41764TIP3 H181866 5.916 2.714 1.808 -0.2802 0.3477 -0.5433 41764TIP3 H281867 5.925 2.722 1.657 -0.7553 -1.1893 -0.6649 41765TIP3 OH281868 11.094 11.385 0.039 0.3100 -0.0732 -0.2759 41765TIP3 H181869 11.058 11.343 -0.039 -0.3223 0.2484 -0.1668 41765TIP3 H281870 11.027 11.374 0.106 0.7560 -0.1557 0.1634 41766TIP3 OH281871 7.140 5.375 3.830 -0.4863 -0.3113 0.2649 41766TIP3 H181872 7.203 5.305 3.848 -1.2246 -1.1818 -0.4259 41766TIP3 H281873 7.103 5.352 3.745 2.3527 3.2119 -2.2476 41767TIP3 OH281874 3.332 4.549 11.139 0.2892 0.0066 -0.0208 41767TIP3 H181875 3.306 4.499 11.217 2.1068 -1.5217 -0.3094 41767TIP3 H281876 3.352 4.637 11.172 0.3207 -0.4083 1.1212 41768TIP3 OH281877 7.022 1.564 12.687 -0.0963 -0.1628 -0.6081 41768TIP3 H181878 7.083 1.557 12.761 0.2136 1.9897 -0.6115 41768TIP3 H281879 7.020 1.475 12.650 1.5856 -0.7262 0.5137 41769TIP3 OH281880 11.069 9.033 1.579 -0.5356 0.0802 -0.1255 41769TIP3 H181881 11.092 8.966 1.515 0.3443 -0.3287 0.6026 41769TIP3 H281882 11.050 8.984 1.659 -2.6407 0.4943 -0.3026 41770TIP3 OH281883 4.395 3.063 1.878 0.7316 0.2112 -0.2203 41770TIP3 H181884 4.479 3.021 1.893 0.8036 0.1017 -0.8866 41770TIP3 H281885 4.405 3.151 1.915 0.6155 -0.3098 1.0794 41771TIP3 OH281886 6.241 4.544 8.911 0.0724 0.3583 0.0809 41771TIP3 H181887 6.231 4.549 9.006 0.5847 0.3873 0.1365 41771TIP3 H281888 6.201 4.460 8.887 2.5827 -1.1035 0.6959 41772TIP3 OH281889 10.585 8.362 9.445 0.3842 0.4568 -0.4307 41772TIP3 H181890 10.601 8.452 9.472 -1.0875 1.3018 -2.1559 41772TIP3 H281891 10.645 8.310 9.499 1.6787 2.4904 0.2192 41773TIP3 OH281892 3.239 5.452 8.790 -0.7108 -0.2381 -0.0963 41773TIP3 H181893 3.307 5.481 8.850 -1.6563 1.1698 0.3372 41773TIP3 H281894 3.287 5.409 8.719 0.6764 1.1424 -0.0490 41774TIP3 OH281895 5.840 1.565 4.216 -1.0400 -0.0982 -0.6035 41774TIP3 H181896 5.838 1.538 4.124 -2.4833 -2.7693 0.0957 41774TIP3 H281897 5.769 1.629 4.224 -1.0711 -0.0434 -1.2749 41775TIP3 OH281898 11.504 10.526 10.706 -0.6521 0.1831 0.4007 41775TIP3 H181899 11.528 10.460 10.771 -1.1668 0.2721 0.6849 41775TIP3 H281900 11.577 10.525 10.643 -1.5278 -2.0476 -0.6955 41776TIP3 OH281901 1.229 0.600 12.230 0.2790 -0.2185 -0.3046 41776TIP3 H181902 1.134 0.587 12.220 -0.7852 3.7567 2.2264 41776TIP3 H281903 1.250 0.672 12.170 1.8577 -1.3018 -1.1177 41777TIP3 OH281904 2.258 2.198 1.044 -0.2258 -0.3994 -0.2897 41777TIP3 H181905 2.337 2.145 1.037 1.3276 1.8126 -0.4650 41777TIP3 H281906 2.209 2.179 0.964 1.5921 0.3412 -1.6667 41778TIP3 OH281907 9.128 2.369 2.807 0.2271 -0.3689 -0.6497 41778TIP3 H181908 9.168 2.437 2.860 1.4233 -0.7194 -1.0763 41778TIP3 H281909 9.034 2.381 2.819 0.4388 -0.8918 2.1136 41779TIP3 OH281910 4.667 1.021 11.145 0.4251 0.3612 -0.2536 41779TIP3 H181911 4.705 1.026 11.057 0.8564 1.1864 -0.0224 41779TIP3 H281912 4.593 1.083 11.143 0.7341 0.7437 0.1112 41780TIP3 OH281913 6.593 0.490 12.876 0.3973 -0.0705 0.4147 41780TIP3 H181914 6.602 0.530 12.789 0.3390 -1.6280 -0.3350 41780TIP3 H281915 6.589 0.396 12.859 0.1936 -0.3948 2.1019 41781TIP3 OH281916 2.065 0.646 10.039 -0.4492 0.1843 0.4867 41781TIP3 H181917 2.018 0.591 10.101 -0.2943 0.7906 1.1665 41781TIP3 H281918 2.128 0.588 9.997 -1.5949 -0.5750 -0.2319 41782TIP3 OH281919 7.254 0.254 12.258 0.0819 0.0561 0.6200 41782TIP3 H181920 7.322 0.267 12.324 -0.3238 1.7822 0.7471 41782TIP3 H281921 7.178 0.302 12.292 -0.2154 0.7761 -0.9544 41783TIP3 OH281922 6.088 8.181 4.007 0.3735 -0.2371 -0.1744 41783TIP3 H181923 6.008 8.175 3.955 0.2039 0.9751 -0.0680 41783TIP3 H281924 6.095 8.095 4.050 -1.6347 0.0949 0.9217 41784TIP3 OH281925 8.028 1.351 4.280 0.5376 0.1163 -0.4986 41784TIP3 H181926 8.006 1.418 4.214 -0.5687 0.0878 -0.1774 41784TIP3 H281927 7.995 1.387 4.362 1.9450 0.1657 0.0745 41785TIP3 OH281928 5.033 0.749 9.800 0.1762 0.0311 -0.4798 41785TIP3 H181929 4.981 0.770 9.877 -0.2723 1.3541 -1.1145 41785TIP3 H281930 4.968 0.733 9.731 0.5858 0.0069 -0.8639 41786TIP3 OH281931 0.572 10.807 0.809 0.2195 -0.3844 0.5860 41786TIP3 H181932 0.602 10.858 0.884 -0.0767 -0.1279 0.5342 41786TIP3 H281933 0.541 10.725 0.847 0.0821 -0.2607 0.7437 41787TIP3 OH281934 1.407 9.300 10.542 -0.1773 -0.1252 0.0948 41787TIP3 H181935 1.471 9.288 10.472 0.0921 0.3852 0.2494 41787TIP3 H281936 1.430 9.235 10.607 -0.8992 -1.1276 -0.6128 41788TIP3 OH281937 4.306 6.060 9.237 -0.5691 0.1725 -0.3301 41788TIP3 H181938 4.312 6.017 9.322 -2.7948 -0.9129 -0.6490 41788TIP3 H281939 4.324 6.152 9.254 -2.8088 0.3181 1.6831 41789TIP3 OH281940 7.262 8.951 10.050 0.6873 0.1520 -0.2460 41789TIP3 H181941 7.200 8.966 10.121 1.8213 0.2618 0.7445 41789TIP3 H281942 7.230 8.872 10.006 -0.1545 0.2196 0.2280 41790TIP3 OH281943 0.609 11.569 10.985 -0.8458 -0.0486 0.1713 41790TIP3 H181944 0.691 11.606 11.018 -0.8905 -0.4010 0.6695 41790TIP3 H281945 0.606 11.599 10.894 -0.5912 0.6878 0.3923 41791TIP3 OH281946 7.942 7.289 11.032 0.0394 0.3256 0.5062 41791TIP3 H181947 7.940 7.318 10.941 1.2710 0.5424 0.5350 41791TIP3 H281948 8.005 7.347 11.075 1.1442 -1.1756 0.9928 41792TIP3 OH281949 11.019 4.199 3.783 -0.7000 0.0304 0.2625 41792TIP3 H181950 10.960 4.235 3.849 -1.2782 -0.5636 0.0767 41792TIP3 H281951 11.024 4.105 3.803 0.4793 0.1263 0.5048 41793TIP3 OH281952 11.297 8.209 10.705 0.4510 0.2991 0.1344 41793TIP3 H181953 11.300 8.223 10.800 -1.5277 1.2110 0.1031 41793TIP3 H281954 11.384 8.176 10.683 1.1098 0.5385 2.1921 41794TIP3 OH281955 6.094 5.499 4.526 -0.7635 0.0084 0.2959 41794TIP3 H181956 6.005 5.527 4.505 -0.9659 -0.8752 -0.0814 41794TIP3 H281957 6.111 5.427 4.465 0.2195 0.1834 0.3492 41795TIP3 OH281958 11.825 7.562 12.128 -0.1012 -0.3296 0.4215 41795TIP3 H181959 11.893 7.501 12.100 -0.1801 -0.4317 0.4490 41795TIP3 H281960 11.861 7.603 12.207 0.7217 0.9973 -0.6055 41796TIP3 OH281961 10.209 6.738 1.453 -0.3350 -0.2625 -0.1274 41796TIP3 H181962 10.276 6.795 1.416 -0.4695 0.9191 1.3687 41796TIP3 H281963 10.204 6.664 1.391 3.1956 -1.0626 0.3018 41797TIP3 OH281964 10.844 2.078 2.944 -0.1000 0.1971 -0.4289 41797TIP3 H181965 10.857 2.131 2.865 0.2355 0.0950 -0.4464 41797TIP3 H281966 10.755 2.044 2.936 0.3328 -0.7666 -1.3482 41798TIP3 OH281967 4.089 0.742 10.991 -0.5400 0.2293 -1.0782 41798TIP3 H181968 4.129 0.657 11.010 2.3315 0.7158 -4.1499 41798TIP3 H281969 4.141 0.805 11.041 -2.1145 0.3832 0.4964 41799TIP3 OH281970 7.514 4.638 9.996 -0.0097 0.0378 -0.1557 41799TIP3 H181971 7.441 4.596 10.041 -0.1979 0.8685 0.3402 41799TIP3 H281972 7.586 4.575 10.001 0.1603 0.3267 1.8425 41800TIP3 OH281973 0.497 5.346 10.189 -0.8266 0.0668 -0.2636 41800TIP3 H181974 0.591 5.330 10.186 -0.4061 2.3387 -1.1585 41800TIP3 H281975 0.471 5.320 10.278 1.1649 1.8823 0.9360 41801TIP3 OH281976 9.784 9.793 8.672 -0.7386 0.3411 -0.0221 41801TIP3 H181977 9.707 9.799 8.728 -0.8764 -1.0034 -0.0293 41801TIP3 H281978 9.828 9.877 8.682 -1.5428 0.6591 0.9517 41802TIP3 OH281979 11.285 2.916 10.694 0.2926 0.0079 -0.1656 41802TIP3 H181980 11.228 2.861 10.748 -1.0276 1.7864 0.3487 41802TIP3 H281981 11.357 2.939 10.752 0.6047 -0.7428 -0.2359 41803TIP3 OH281982 11.084 0.662 5.252 0.1413 0.1442 0.3754 41803TIP3 H181983 11.172 0.698 5.260 -0.3753 1.8525 -0.8554 41803TIP3 H281984 11.029 0.720 5.305 -0.6435 0.9252 -1.2226 41804TIP3 OH281985 1.960 7.123 3.117 0.4044 -0.2554 -0.1739 41804TIP3 H181986 1.914 7.182 3.178 -0.3608 -0.8089 -0.1977 41804TIP3 H281987 2.005 7.182 3.057 -1.0591 0.3486 -0.7379 41805TIP3 OH281988 6.283 11.010 0.229 0.6337 0.4959 0.3171 41805TIP3 H181989 6.282 10.934 0.170 -0.7718 0.3109 0.5470 41805TIP3 H281990 6.224 10.986 0.300 0.3957 1.7037 0.5443 41806TIP3 OH281991 7.716 5.798 3.845 0.8433 0.3588 0.3521 41806TIP3 H181992 7.732 5.770 3.935 1.0520 -0.7536 -0.0106 41806TIP3 H281993 7.773 5.742 3.793 -0.3269 0.0074 -0.5808 41807TIP3 OH281994 3.588 1.340 9.632 0.0693 -0.4573 0.0170 41807TIP3 H181995 3.682 1.353 9.645 0.4555 -0.2902 -2.3887 41807TIP3 H281996 3.555 1.425 9.603 -0.5422 -0.8475 -0.4785 41808TIP3 OH281997 7.971 2.931 10.657 -0.4423 -0.3114 0.2387 41808TIP3 H181998 8.013 3.008 10.618 -0.7541 -1.1057 -1.7695 41808TIP3 H281999 7.877 2.944 10.642 -0.4595 -1.3306 -0.6617 41809TIP3 OH282000 7.263 7.023 9.571 0.4767 0.4319 -0.4787 41809TIP3 H182001 7.282 7.116 9.577 1.3327 0.2463 -0.1956 41809TIP3 H282002 7.343 6.980 9.600 -0.3065 -0.3890 0.5600 41810TIP3 OH282003 6.013 10.553 11.804 0.0549 0.3428 -0.1978 41810TIP3 H182004 6.008 10.459 11.792 0.2531 0.4930 -1.6374 41810TIP3 H282005 5.975 10.590 11.724 -0.6101 1.4986 0.6013 41811TIP3 OH282006 10.096 1.840 11.718 -0.2430 0.0965 0.1312 41811TIP3 H182007 10.099 1.903 11.647 1.3414 -1.9110 -1.7205 41811TIP3 H282008 10.007 1.805 11.716 -0.2662 0.1958 -0.7600 41812TIP3 OH282009 10.378 6.540 1.611 0.5486 -0.9054 -0.3962 41812TIP3 H182010 10.324 6.572 1.539 0.2455 0.4318 0.3875 41812TIP3 H282011 10.317 6.528 1.683 1.3537 1.8743 0.9142 41813TIP3 OH282012 3.187 1.608 2.898 -0.2546 0.0787 -0.1947 41813TIP3 H182013 3.135 1.613 2.978 -0.6068 -1.9608 -0.2284 41813TIP3 H282014 3.123 1.621 2.827 -0.2117 0.4040 -0.1725 41814TIP3 OH282015 5.506 8.571 10.459 0.4206 -0.1401 0.1476 41814TIP3 H182016 5.587 8.605 10.422 0.2910 0.8632 0.7312 41814TIP3 H282017 5.528 8.550 10.550 0.0602 0.0633 0.2872 41815TIP3 OH282018 3.593 4.419 11.166 0.2798 0.0826 -0.1749 41815TIP3 H182019 3.547 4.383 11.090 -0.8683 -0.3564 0.6786 41815TIP3 H282020 3.538 4.492 11.195 0.0693 -0.4650 0.8866 41816TIP3 OH282021 3.692 8.450 12.731 -0.5495 -0.6854 0.3717 41816TIP3 H182022 3.615 8.398 12.756 -0.4814 -0.0196 2.1796 41816TIP3 H282023 3.669 8.488 12.646 -2.8231 0.5684 1.4332 41817TIP3 OH282024 4.120 9.432 3.675 -0.4401 -0.8241 0.2754 41817TIP3 H182025 4.028 9.416 3.652 0.2108 -0.6539 -2.9621 41817TIP3 H282026 4.169 9.397 3.601 2.1568 -1.0059 1.9740 41818TIP3 OH282027 10.424 11.715 9.363 0.6592 0.1851 0.6231 41818TIP3 H182028 10.386 11.744 9.280 0.5993 -0.7180 0.3242 41818TIP3 H282029 10.367 11.753 9.430 0.7467 0.9748 0.2663 41819TIP3 OH282030 3.266 11.839 3.003 0.3906 0.1801 -0.1349 41819TIP3 H182031 3.246 11.796 3.086 -0.8811 0.7076 -0.1350 41819TIP3 H282032 3.211 11.794 2.939 2.3660 -1.1320 -0.9828 41820TIP3 OH282033 5.668 0.731 1.799 -0.1289 0.1557 0.1017 41820TIP3 H182034 5.687 0.789 1.873 -0.9891 -0.1473 0.5706 41820TIP3 H282035 5.726 0.761 1.730 -0.2715 1.3108 0.4692 41821TIP3 OH282036 9.257 10.060 8.476 -0.3914 0.1467 0.4795 41821TIP3 H182037 9.231 9.968 8.473 -0.0344 -0.0053 1.5451 41821TIP3 H282038 9.335 10.061 8.531 0.9306 0.8022 -1.3108 41822TIP3 OH282039 0.565 6.607 12.053 -0.1411 0.0478 0.1105 41822TIP3 H182040 0.623 6.647 12.118 -1.0540 0.0924 0.9273 41822TIP3 H282041 0.618 6.602 11.973 1.2471 -0.6488 1.0300 41823TIP3 OH282042 10.999 2.051 0.775 0.2586 -0.3342 0.3301 41823TIP3 H182043 10.935 2.083 0.712 0.0949 1.9980 1.5841 41823TIP3 H282044 11.018 1.961 0.746 -1.8249 -0.3027 -1.3953 41824TIP3 OH282045 0.894 7.537 12.352 0.4870 0.0940 -0.7836 41824TIP3 H182046 0.895 7.459 12.406 0.3850 0.9975 0.5711 41824TIP3 H282047 0.937 7.511 12.270 1.5118 -1.0370 0.0934 41825TIP3 OH282048 5.740 4.310 0.142 0.0449 -0.3049 0.0009 41825TIP3 H182049 5.688 4.379 0.183 1.0457 0.2974 0.2963 41825TIP3 H282050 5.741 4.239 0.206 -0.4060 -0.3238 -0.0098 41826TIP3 OH282051 9.589 10.131 2.459 -0.8534 -0.3717 0.1962 41826TIP3 H182052 9.540 10.200 2.505 -1.5323 0.1854 -1.2795 41826TIP3 H282053 9.676 10.133 2.497 -0.0498 3.0873 -1.4442 41827TIP3 OH282054 11.485 1.346 11.257 -0.1957 0.0185 0.0565 41827TIP3 H182055 11.566 1.295 11.244 0.5278 0.9999 0.6238 41827TIP3 H282056 11.421 1.281 11.285 1.0708 -0.4197 2.1927 41828TIP3 OH282057 10.952 8.392 2.750 0.8874 -0.5190 -0.4246 41828TIP3 H182058 10.917 8.382 2.838 0.5646 0.7096 -0.3947 41828TIP3 H282059 10.976 8.303 2.724 -2.0967 -1.4303 -0.4110 41829TIP3 OH282060 10.487 9.430 8.576 0.0089 0.0159 0.1036 41829TIP3 H182061 10.469 9.519 8.604 2.1399 1.2400 -2.0820 41829TIP3 H282062 10.580 9.430 8.553 -0.0693 -2.5978 -0.5830 41830TIP3 OH282063 1.591 10.909 1.700 -0.0478 0.6659 0.9455 41830TIP3 H182064 1.550 10.842 1.646 -0.6757 1.5756 0.2633 41830TIP3 H282065 1.658 10.862 1.750 -2.2022 -0.9820 2.4738 41831TIP3 OH282066 8.286 7.121 0.013 -0.2448 -0.2841 -0.3090 41831TIP3 H182067 8.379 7.110 -0.009 0.2695 -0.4417 1.7171 41831TIP3 H282068 8.271 7.215 0.006 -0.3470 -0.3968 -2.0256 41832TIP3 OH282069 11.573 11.198 4.305 -0.1538 0.5735 0.4459 41832TIP3 H182070 11.579 11.161 4.393 -2.3402 0.2770 0.5138 41832TIP3 H282071 11.527 11.281 4.317 2.6145 2.3249 -0.0139 41833TIP3 OH282072 10.958 7.071 4.109 -0.0734 -0.0356 -0.1748 41833TIP3 H182073 11.049 7.093 4.093 -0.4735 1.7778 -0.1265 41833TIP3 H282074 10.921 7.056 4.022 -0.1583 1.0849 -0.3435 41834TIP3 OH282075 11.815 5.841 1.267 0.1734 0.0218 -0.2346 41834TIP3 H182076 11.809 5.867 1.175 1.8969 0.0440 -0.3604 41834TIP3 H282077 11.807 5.922 1.316 0.4598 0.1592 -0.4155 41835TIP3 OH282078 8.762 11.053 12.347 -0.1059 0.7675 -0.1184 41835TIP3 H182079 8.708 11.091 12.277 -0.2693 3.5865 1.3680 41835TIP3 H282080 8.727 10.965 12.360 -2.5739 1.5209 -1.0396 41836TIP3 OH282081 2.537 1.876 10.584 -0.2830 0.1257 -0.0485 41836TIP3 H182082 2.467 1.817 10.552 0.7842 -1.2439 0.0430 41836TIP3 H282083 2.506 1.904 10.670 -1.0319 0.0792 -0.2892 41837TIP3 OH282084 10.429 9.180 4.647 0.1828 -0.3743 -0.1442 41837TIP3 H182085 10.400 9.089 4.660 0.8325 -0.4455 0.9126 41837TIP3 H282086 10.393 9.204 4.562 -2.7210 -0.5369 0.9006 41838TIP3 OH282087 0.766 4.844 2.817 0.0232 0.4101 0.1730 41838TIP3 H182088 0.844 4.890 2.848 0.7623 -0.2371 -0.6639 41838TIP3 H282089 0.796 4.795 2.741 -0.7267 -1.4653 1.0372 41839TIP3 OH282090 6.122 9.399 0.672 0.2666 -0.0199 0.1241 41839TIP3 H182091 6.177 9.422 0.598 1.4505 0.1270 1.0222 41839TIP3 H282092 6.122 9.303 0.674 -1.5942 -0.1183 -1.3566 41840TIP3 OH282093 1.707 7.677 2.432 -0.2929 -0.1613 0.0219 41840TIP3 H182094 1.646 7.627 2.378 -0.1700 0.1481 -0.4041 41840TIP3 H282095 1.755 7.732 2.370 1.9381 -1.9060 0.0249 41841TIP3 OH282096 5.064 9.986 0.958 -0.2723 -0.3245 -0.2533 41841TIP3 H182097 5.020 9.906 0.930 -0.0574 -0.0946 -1.2974 41841TIP3 H282098 5.002 10.056 0.937 -0.0156 -0.1255 -0.3495 41842TIP3 OH282099 6.802 6.073 2.695 -0.1633 -0.0067 0.1131 41842TIP3 H182100 6.809 6.168 2.708 0.4811 0.0555 -0.5724 41842TIP3 H282101 6.739 6.044 2.761 1.0646 0.6087 1.5942 41843TIP3 OH282102 0.387 7.996 10.070 -0.0915 -0.0054 0.2133 41843TIP3 H182103 0.407 8.076 10.021 -1.0203 -0.0604 -0.2790 41843TIP3 H282104 0.381 8.025 10.161 -1.5239 0.7147 -0.0871 41844TIP3 OH282105 1.752 11.760 0.643 -0.8355 0.1359 -0.5674 41844TIP3 H182106 1.719 11.844 0.610 -0.6838 0.9119 1.1295 41844TIP3 H282107 1.843 11.778 0.666 -1.1383 -0.1308 0.9376 41845TIP3 OH282108 0.945 5.109 11.116 0.0036 -0.5789 -0.2876 41845TIP3 H182109 1.019 5.133 11.060 -0.0551 0.0654 -0.0937 41845TIP3 H282110 0.914 5.192 11.152 -0.6794 -0.8693 -0.1916 41846TIP3 OH282111 9.486 7.054 9.544 -0.1044 -0.2452 -0.4184 41846TIP3 H182112 9.420 7.081 9.480 -1.0539 -0.7392 0.3077 41846TIP3 H282113 9.453 6.970 9.576 0.4469 -0.0930 0.5659 41847TIP3 OH282114 6.165 11.437 3.297 -0.2070 0.3120 0.0680 41847TIP3 H182115 6.095 11.375 3.319 -1.1574 1.6142 0.8576 41847TIP3 H282116 6.119 11.515 3.265 1.0075 0.1894 -2.1440 41848TIP3 OH282117 4.819 11.703 2.671 0.2357 -0.0714 -0.4207 41848TIP3 H182118 4.903 11.744 2.690 -0.2400 0.7447 -0.0277 41848TIP3 H282119 4.755 11.755 2.718 -0.4665 -0.8900 -0.4337 41849TIP3 OH282120 10.661 7.928 1.441 -0.3768 -0.1374 -0.5455 41849TIP3 H182121 10.610 7.997 1.483 -0.3429 0.0109 -0.7438 41849TIP3 H282122 10.600 7.884 1.382 0.0161 0.8753 -1.7623 41850TIP3 OH282123 0.145 10.487 0.414 -0.3605 -0.0355 -0.2222 41850TIP3 H182124 0.108 10.575 0.405 0.7791 0.2843 -2.5126 41850TIP3 H282125 0.106 10.453 0.495 -0.6455 2.6413 0.8940 41851TIP3 OH282126 11.364 11.644 0.824 -0.5056 -0.1502 -0.1996 41851TIP3 H182127 11.306 11.678 0.755 0.0602 0.5997 -0.3217 41851TIP3 H282128 11.305 11.619 0.895 -0.9598 1.1573 -0.0859 41852TIP3 OH282129 9.818 3.960 3.207 0.1822 0.1132 -0.4377 41852TIP3 H182130 9.758 3.940 3.136 1.6927 -0.4658 -1.6131 41852TIP3 H282131 9.897 3.993 3.164 0.8123 0.6234 1.0234 41853TIP3 OH282132 3.630 2.493 11.371 -0.3627 0.3514 -0.1432 41853TIP3 H182133 3.688 2.441 11.315 -0.7255 -1.0505 0.7359 41853TIP3 H282134 3.681 2.508 11.451 -0.8432 -0.0769 0.2548 41854TIP3 OH282135 0.392 7.693 11.190 0.4574 -0.2287 0.0680 41854TIP3 H182136 0.369 7.643 11.269 1.1578 1.6581 1.5347 41854TIP3 H282137 0.326 7.762 11.186 -0.1914 -0.8896 -1.6396 41855TIP3 OH282138 5.033 6.488 2.740 0.5261 0.4310 -0.4490 41855TIP3 H182139 5.114 6.540 2.746 0.8364 0.1706 -1.9325 41855TIP3 H282140 5.037 6.448 2.653 -1.7338 1.2835 -1.0172 41856TIP3 OH282141 6.848 7.748 2.445 -0.4595 -0.3505 0.1079 41856TIP3 H182142 6.863 7.761 2.539 -0.0192 1.3673 -0.1741 41856TIP3 H282143 6.770 7.693 2.441 -0.3962 -0.5802 1.4710 41857TIP3 OH282144 4.130 5.812 12.058 -0.0603 0.4416 -0.4348 41857TIP3 H182145 4.080 5.892 12.041 -1.0175 -0.3402 -1.4680 41857TIP3 H282146 4.068 5.754 12.102 0.6663 0.2941 0.4374 41858TIP3 OH282147 3.334 3.711 1.000 0.1622 -0.1987 0.6828 41858TIP3 H182148 3.323 3.635 0.942 0.2875 -0.6621 1.2594 41858TIP3 H282149 3.333 3.786 0.941 -0.3650 -0.6190 0.1425 41859TIP3 OH282150 5.089 10.760 12.297 -0.2752 -0.0337 0.0614 41859TIP3 H182151 5.058 10.669 12.287 -1.0092 0.0754 1.2021 41859TIP3 H282152 5.047 10.791 12.377 0.3024 1.1888 -0.0898 41860TIP3 OH282153 4.918 6.051 12.240 -0.1699 0.2808 -0.1143 41860TIP3 H182154 4.926 5.965 12.199 1.4608 0.2313 0.2130 41860TIP3 H282155 4.898 6.032 12.332 -3.7672 0.3902 -0.7622 41861TIP3 OH282156 11.898 10.783 2.744 0.4120 0.0768 -0.1008 41861TIP3 H182157 11.827 10.831 2.702 -1.9057 -2.5246 0.5783 41861TIP3 H282158 11.912 10.706 2.688 4.0548 1.3166 -1.2014 41862TIP3 OH282159 7.257 3.921 0.767 -0.2797 0.2346 -0.2862 41862TIP3 H182160 7.171 3.880 0.780 0.1874 -0.8004 -0.3322 41862TIP3 H282161 7.237 4.004 0.724 -1.2004 -0.5373 -1.4388 41863TIP3 OH282162 0.869 5.986 0.071 0.2628 -0.6262 -0.1622 41863TIP3 H182163 0.773 5.982 0.072 0.0673 2.1248 -0.1598 41863TIP3 H282164 0.896 5.903 0.032 -2.0269 -2.1221 1.2058 41864TIP3 OH282165 4.855 7.602 10.253 0.0630 -0.3190 0.3637 41864TIP3 H182166 4.800 7.680 10.245 -0.7883 -0.8973 0.4958 41864TIP3 H282167 4.875 7.577 10.163 -1.4328 -1.1658 0.2396 41865TIP3 OH282168 6.377 2.777 11.532 0.0513 0.0438 0.2357 41865TIP3 H182169 6.355 2.729 11.451 1.2334 -0.6385 0.3085 41865TIP3 H282170 6.395 2.866 11.502 0.0267 -0.0918 -0.1968 41866TIP3 OH282171 9.631 6.336 9.465 0.0251 0.1219 -0.2972 41866TIP3 H182172 9.653 6.322 9.373 -0.9732 -1.0763 -0.3845 41866TIP3 H282173 9.714 6.328 9.512 0.5572 0.8532 -1.0911 41867TIP3 OH282174 6.427 8.429 3.327 -0.2155 0.1451 0.4749 41867TIP3 H182175 6.359 8.495 3.321 0.7351 1.3281 1.9409 41867TIP3 H282176 6.397 8.369 3.395 0.2378 0.7725 1.2565 41868TIP3 OH282177 5.698 7.646 0.313 -0.1298 -0.2655 0.1716 41868TIP3 H182178 5.749 7.672 0.237 0.9772 -1.7311 0.3806 41868TIP3 H282179 5.753 7.583 0.359 -1.3142 -0.3887 1.4918 41869TIP3 OH282180 6.816 11.584 4.253 -0.1348 -0.0739 0.4724 41869TIP3 H182181 6.751 11.528 4.295 -2.8547 2.0490 -0.5663 41869TIP3 H282182 6.810 11.667 4.300 2.4472 0.0037 0.8107 41870TIP3 OH282183 4.556 11.829 1.790 0.2017 0.1764 -0.4684 41870TIP3 H182184 4.546 11.857 1.699 0.1903 1.8063 -0.0034 41870TIP3 H282185 4.650 11.812 1.799 -0.0528 -1.9991 -1.2806 41871TIP3 OH282186 4.849 0.099 10.325 0.3133 -0.1172 -0.1221 41871TIP3 H182187 4.801 0.017 10.317 0.4650 -0.0301 -2.6130 41871TIP3 H282188 4.882 0.117 10.237 1.5136 1.8926 0.6542 41872TIP3 OH282189 11.719 0.414 12.753 -0.0931 0.3410 -0.1385 41872TIP3 H182190 11.706 0.333 12.803 1.1875 0.6288 0.6850 41872TIP3 H282191 11.788 0.392 12.690 1.2648 1.1562 1.0077 41873TIP3 OH282192 6.363 3.803 3.901 0.0422 0.8460 -0.1406 41873TIP3 H182193 6.367 3.887 3.947 -2.4204 0.8618 0.1880 41873TIP3 H282194 6.270 3.778 3.904 0.0862 -0.1800 -3.3065 41874TIP3 OH282195 4.185 5.485 4.314 -0.2577 -0.0910 0.2238 41874TIP3 H182196 4.131 5.517 4.387 0.6399 -0.8998 1.2906 41874TIP3 H282197 4.275 5.492 4.347 0.2643 0.6145 -1.2649 41875TIP3 OH282198 8.154 4.134 10.038 0.0938 0.3330 -0.5954 41875TIP3 H182199 8.214 4.163 9.970 -0.1720 0.9566 -0.5691 41875TIP3 H282200 8.130 4.045 10.013 -2.1202 1.4424 -2.8183 41876TIP3 OH282201 1.462 8.145 0.123 0.0297 -0.9914 0.0128 41876TIP3 H182202 1.412 8.117 0.045 1.0843 -1.3536 -0.5490 41876TIP3 H282203 1.494 8.232 0.100 -0.5908 -0.6214 0.5065 41877TIP3 OH282204 3.506 10.646 11.837 0.2715 0.2943 0.6115 41877TIP3 H182205 3.534 10.635 11.928 -0.0910 1.1033 0.8312 41877TIP3 H282206 3.587 10.657 11.787 0.5024 -0.7358 0.7433 41878TIP3 OH282207 10.510 9.335 4.200 0.0390 -0.0154 -0.5084 41878TIP3 H182208 10.523 9.403 4.135 0.0972 0.7550 0.2915 41878TIP3 H282209 10.547 9.256 4.161 1.4298 0.7548 -0.8128 41879TIP3 OH282210 1.417 11.852 11.414 -0.8628 0.1631 -0.2055 41879TIP3 H182211 1.502 11.866 11.455 -0.6810 0.7745 -0.7791 41879TIP3 H282212 1.437 11.841 11.321 -1.2804 -1.0678 -0.1743 41880TIP3 OH282213 3.998 6.077 11.866 -0.2903 -0.6212 -0.4444 41880TIP3 H182214 3.903 6.068 11.879 -0.1871 -0.7160 0.2670 41880TIP3 H282215 4.006 6.114 11.778 -0.9897 -0.5931 -0.5052 41881TIP3 OH282216 8.733 10.194 11.956 0.0523 -0.6665 0.5051 41881TIP3 H182217 8.640 10.175 11.940 0.0211 -0.7029 0.7208 41881TIP3 H282218 8.739 10.289 11.953 0.2948 -0.7048 -1.0711 41882TIP3 OH282219 6.543 2.911 9.464 1.1670 -0.1474 0.1342 41882TIP3 H182220 6.586 2.935 9.382 -1.2978 0.0273 -1.2135 41882TIP3 H282221 6.462 2.869 9.437 -0.6106 1.5307 2.4318 41883TIP3 OH282222 2.354 10.036 0.269 0.7550 -0.2025 0.6586 41883TIP3 H182223 2.280 9.979 0.249 0.2267 0.2222 1.3606 41883TIP3 H282224 2.402 10.043 0.187 0.8227 -1.6308 0.5521 41884TIP3 OH282225 0.705 2.860 2.513 -0.2163 -0.5886 0.0616 41884TIP3 H182226 0.731 2.926 2.577 -0.8534 0.2257 -0.5035 41884TIP3 H282227 0.675 2.786 2.566 0.7858 -0.5608 0.7005 41885TIP3 OH282228 10.550 11.763 4.177 -0.2213 -0.1095 0.5476 41885TIP3 H182229 10.593 11.848 4.189 -1.1602 0.3274 0.9048 41885TIP3 H282230 10.602 11.702 4.229 -0.2257 0.4773 1.2528 41886TIP3 OH282231 3.645 1.709 2.010 -0.5885 0.3674 0.6580 41886TIP3 H182232 3.735 1.693 2.039 -1.1048 1.1912 2.9703 41886TIP3 H282233 3.633 1.653 1.934 2.2999 1.2702 -0.5907 41887TIP3 OH282234 10.755 0.795 9.728 0.2596 0.0590 -0.0721 41887TIP3 H182235 10.758 0.884 9.692 3.3676 0.1405 0.0973 41887TIP3 H282236 10.810 0.744 9.670 0.5496 -1.1762 1.2399 41888TIP3 OH282237 10.719 5.798 8.277 0.4569 -0.2356 -0.2684 41888TIP3 H182238 10.799 5.848 8.263 -0.2621 0.7599 -0.9371 41888TIP3 H282239 10.744 5.730 8.340 1.8527 -0.0422 -0.5824 41889TIP3 OH282240 7.023 1.211 8.555 0.4489 -0.4013 -0.5499 41889TIP3 H182241 7.051 1.301 8.565 2.4779 -0.9044 -1.1683 41889TIP3 H282242 6.958 1.213 8.484 1.0140 0.4797 -1.0505 41890TIP3 OH282243 0.936 9.633 1.002 -0.4641 0.2990 0.5728 41890TIP3 H182244 0.962 9.683 0.924 -0.4259 2.2485 1.7784 41890TIP3 H282245 0.942 9.542 0.974 -2.8384 0.8893 -2.5051 41891TIP3 OH282246 2.287 2.350 12.404 -0.3565 -0.2225 -0.3973 41891TIP3 H182247 2.373 2.392 12.402 -1.2035 1.6290 -0.4663 41891TIP3 H282248 2.287 2.298 12.484 1.2581 -1.3089 -1.0388 41892TIP3 OH282249 8.093 4.246 10.622 0.3837 -0.4664 -0.2571 41892TIP3 H182250 8.010 4.255 10.668 1.0684 -0.5381 1.0150 41892TIP3 H282251 8.087 4.310 10.550 -0.5961 -0.1857 0.0616 41893TIP3 OH282252 1.824 7.767 3.796 -0.6762 -0.0575 0.2030 41893TIP3 H182253 1.857 7.737 3.881 -0.1341 1.6386 0.6289 41893TIP3 H282254 1.730 7.750 3.799 -0.6427 -0.1397 1.0961 41894TIP3 OH282255 6.465 0.618 3.715 -0.2154 0.2680 0.3506 41894TIP3 H182256 6.433 0.531 3.688 0.9687 -0.0576 -0.0451 41894TIP3 H282257 6.425 0.632 3.801 -3.3830 0.9598 -1.1074 41895TIP3 OH282258 9.796 7.472 3.373 -0.2333 -0.0021 -0.1989 41895TIP3 H182259 9.859 7.523 3.424 -0.5666 -0.5276 0.7651 41895TIP3 H282260 9.744 7.426 3.439 0.4801 -2.1144 -1.0527 41896TIP3 OH282261 5.484 11.384 0.132 0.1459 0.3788 0.3737 41896TIP3 H182262 5.557 11.430 0.090 -0.1894 0.8377 0.2918 41896TIP3 H282263 5.446 11.448 0.192 0.8842 -0.3864 1.7297 41897TIP3 OH282264 7.199 0.584 4.810 0.4271 -0.4723 -0.4412 41897TIP3 H182265 7.252 0.515 4.850 0.5246 1.0408 2.2991 41897TIP3 H282266 7.109 0.555 4.822 0.4938 -1.0222 -1.1620 41898TIP3 OH282267 3.632 5.361 11.420 0.1466 -0.0391 -0.1231 41898TIP3 H182268 3.635 5.344 11.514 0.3752 -1.0493 -0.3057 41898TIP3 H282269 3.551 5.411 11.408 1.1754 1.9727 0.8724 41899TIP3 OH282270 10.840 11.738 11.673 0.4793 -0.7255 0.3078 41899TIP3 H182271 10.912 11.798 11.691 -0.1539 -0.1592 0.9753 41899TIP3 H282272 10.798 11.723 11.757 -1.2047 0.2677 -0.3066 41900TIP3 OH282273 11.292 9.269 9.488 -0.1681 -0.1542 0.2265 41900TIP3 H182274 11.319 9.224 9.408 0.8218 -0.6684 0.8415 41900TIP3 H282275 11.235 9.207 9.533 -0.9540 0.2411 -0.1900 41901TIP3 OH282276 8.038 11.326 2.452 -0.1783 -0.0257 -0.1831 41901TIP3 H182277 8.051 11.254 2.390 -0.6407 -1.5071 1.3395 41901TIP3 H282278 7.946 11.318 2.479 0.2166 0.0167 1.2969 41902TIP3 OH282279 11.446 10.548 12.420 -0.0947 -0.3630 -0.3114 41902TIP3 H182280 11.471 10.461 12.388 0.4055 -0.8029 1.1754 41902TIP3 H282281 11.494 10.609 12.364 0.7149 -1.0922 -0.4410 41903TIP3 OH282282 4.281 11.383 1.347 0.0450 -0.4269 -0.1928 41903TIP3 H182283 4.243 11.453 1.295 -1.4659 -0.7464 0.4403 41903TIP3 H282284 4.314 11.320 1.282 0.1299 0.1883 -0.7551 41904TIP3 OH282285 10.039 8.870 10.458 0.4628 -0.0783 -0.1230 41904TIP3 H182286 10.106 8.932 10.429 1.2121 -0.6397 0.3637 41904TIP3 H282287 10.015 8.822 10.379 1.1780 -0.3758 -0.1657 41905TIP3 OH282288 1.050 1.496 9.113 0.1089 -0.4984 0.4767 41905TIP3 H182289 1.108 1.560 9.073 -1.1655 0.1247 -0.4294 41905TIP3 H282290 0.962 1.524 9.089 -0.7451 -0.2462 3.4792 41906TIP3 OH282291 6.607 8.424 3.130 -0.2295 0.5758 -0.5788 41906TIP3 H182292 6.550 8.443 3.204 1.3548 -0.0561 0.8515 41906TIP3 H282293 6.599 8.329 3.117 0.1979 0.5453 -0.6237 41907TIP3 OH282294 5.285 1.626 2.843 0.7392 -0.6130 0.2019 41907TIP3 H182295 5.294 1.617 2.938 1.5329 -2.1622 0.0124 41907TIP3 H282296 5.287 1.536 2.810 -0.4166 -0.1606 -1.2233 41908TIP3 OH282297 9.211 6.347 4.350 0.1414 -0.0752 0.2791 41908TIP3 H182298 9.147 6.386 4.409 0.9863 -1.2566 2.0649 41908TIP3 H282299 9.290 6.400 4.360 0.3762 -0.4486 0.4295 41909TIP3 OH282300 7.351 6.325 11.337 0.6635 -0.6681 -0.4253 41909TIP3 H182301 7.416 6.256 11.322 -0.3747 -2.1666 1.5211 41909TIP3 H282302 7.269 6.289 11.303 0.6119 0.8886 -2.1365 41910TIP3 OH282303 3.084 5.071 0.956 0.6581 0.0579 0.4443 41910TIP3 H182304 3.110 5.149 1.005 -0.5517 0.0843 1.0733 41910TIP3 H282305 3.148 5.066 0.884 2.5252 -0.0332 2.0188 41911TIP3 OH282306 2.334 11.115 11.492 0.3517 0.0234 0.4708 41911TIP3 H182307 2.269 11.149 11.553 1.5219 0.0585 1.7568 41911TIP3 H282308 2.418 11.148 11.526 0.9756 1.1275 -1.8826 41912TIP3 OH282309 1.242 0.730 1.006 0.1577 0.2522 -0.5021 41912TIP3 H182310 1.207 0.642 1.010 -0.6849 0.6182 2.3765 41912TIP3 H282311 1.178 0.784 1.053 1.7422 1.9581 -0.1746 41913TIP3 OH282312 6.826 1.962 1.607 0.6935 -0.3966 -0.0234 41913TIP3 H182313 6.817 1.875 1.648 0.3794 -0.5441 -0.4060 41913TIP3 H282314 6.803 2.023 1.677 -0.5823 -0.6682 -0.1800 41914TIP3 OH282315 5.079 6.313 3.554 -0.4487 0.1798 -0.0835 41914TIP3 H182316 5.024 6.250 3.507 0.1575 -0.5924 0.2327 41914TIP3 H282317 5.168 6.290 3.530 -0.2104 0.8212 0.1715 41915TIP3 OH282318 2.703 11.840 11.189 -0.1159 -0.4313 -0.0292 41915TIP3 H182319 2.674 11.900 11.120 0.0760 -0.8424 -0.4797 41915TIP3 H282320 2.759 11.777 11.143 -0.9145 -1.3998 0.2839 41916TIP3 OH282321 11.403 6.597 2.738 0.1561 -0.0960 -0.2409 41916TIP3 H182322 11.456 6.527 2.699 -1.1048 -1.3958 0.2990 41916TIP3 H282323 11.369 6.645 2.662 -0.8739 -1.5470 -0.7584 41917TIP3 OH282324 2.033 11.850 4.373 -0.0526 -0.6561 -0.3749 41917TIP3 H182325 2.011 11.911 4.443 1.5165 -0.8022 0.2827 41917TIP3 H282326 1.949 11.830 4.331 -0.9775 -0.3231 1.2616 41918TIP3 OH282327 9.931 10.838 3.291 -0.1906 -0.1914 0.6035 41918TIP3 H182328 10.014 10.805 3.326 1.0062 0.8357 -1.0870 41918TIP3 H282329 9.867 10.771 3.314 1.2125 -1.2891 1.5043 41919TIP3 OH282330 5.306 7.535 9.169 -0.3479 -0.3473 -0.4425 41919TIP3 H182331 5.376 7.593 9.138 -0.3949 -0.2994 -0.4583 41919TIP3 H282332 5.275 7.575 9.250 -0.8826 0.0518 -0.8365 41920TIP3 OH282333 5.865 11.207 2.463 -0.1924 -0.4478 -0.1429 41920TIP3 H182334 5.904 11.287 2.497 -1.0791 -0.3288 0.6420 41920TIP3 H282335 5.903 11.196 2.376 -0.6753 1.2675 -0.5944 41921TIP3 OH282336 7.556 9.361 4.573 -0.1357 -0.0366 -0.3056 41921TIP3 H182337 7.642 9.393 4.543 -1.1461 2.0563 -1.1656 41921TIP3 H282338 7.557 9.377 4.667 0.6891 -0.7614 -0.1744 41922TIP3 OH282339 11.176 6.847 3.943 0.1947 -0.4220 -0.1983 41922TIP3 H182340 11.154 6.883 3.857 1.0861 0.7925 0.0488 41922TIP3 H282341 11.233 6.914 3.982 1.2717 -1.7729 0.6182 41923TIP3 OH282342 9.186 5.853 10.529 0.1479 -0.1260 -0.0087 41923TIP3 H182343 9.154 5.763 10.524 1.3841 -0.5658 -0.5521 41923TIP3 H282344 9.117 5.901 10.575 -0.5720 -1.3268 0.2110 41924TIP3 OH282345 5.001 1.540 0.531 0.5305 -0.0583 0.2636 41924TIP3 H182346 5.078 1.533 0.475 0.1501 0.9392 -0.4120 41924TIP3 H282347 5.023 1.610 0.593 -0.2350 1.0335 -0.6511 41925TIP3 OH282348 1.717 6.931 2.092 -0.5370 0.0754 -0.7939 41925TIP3 H182349 1.623 6.947 2.106 -0.7975 0.2811 -2.5599 41925TIP3 H282350 1.750 7.012 2.054 0.7386 0.5846 1.2599 41926TIP3 OH282351 5.706 9.915 2.577 -0.1190 -0.4427 0.3460 41926TIP3 H182352 5.743 9.835 2.540 -2.5831 -2.7037 2.3730 41926TIP3 H282353 5.673 9.964 2.502 1.5420 -1.2010 -0.9495 41927TIP3 OH282354 6.500 4.496 9.724 -0.1585 0.2178 0.2740 41927TIP3 H182355 6.503 4.567 9.788 0.0724 -0.5828 1.1744 41927TIP3 H282356 6.584 4.501 9.678 -0.0025 0.3104 0.5708 41928TIP3 OH282357 2.650 10.842 1.317 -0.2522 0.3256 -0.5347 41928TIP3 H182358 2.574 10.791 1.292 -0.5294 1.0440 -1.2056 41928TIP3 H282359 2.721 10.809 1.263 -1.1944 2.9801 -3.7335 41929TIP3 OH282360 2.356 3.223 3.272 -0.1881 0.0699 -0.5624 41929TIP3 H182361 2.445 3.258 3.272 0.1644 -0.7709 -1.3104 41929TIP3 H282362 2.364 3.138 3.316 -0.0798 -1.1883 -2.8399 41930TIP3 OH282363 2.161 9.890 3.246 0.3944 0.6544 -0.1206 41930TIP3 H182364 2.110 9.963 3.212 -1.5344 -0.2669 0.6782 41930TIP3 H282365 2.098 9.835 3.291 2.0408 -0.7689 0.5695 41931TIP3 OH282366 2.522 6.012 10.775 -0.6239 -0.2426 -0.3047 41931TIP3 H182367 2.577 5.939 10.805 -0.0493 0.2488 -0.1573 41931TIP3 H282368 2.435 5.990 10.806 -0.5485 -1.1073 -0.6653 41932TIP3 OH282369 6.869 11.480 11.935 -0.1156 -0.2060 0.5850 41932TIP3 H182370 6.945 11.531 11.963 1.1233 -0.1923 -2.4431 41932TIP3 H282371 6.904 11.393 11.915 -1.1820 -0.6258 0.4475 41933TIP3 OH282372 10.708 3.942 9.874 -1.1603 -0.3653 -0.2037 41933TIP3 H182373 10.720 3.896 9.791 0.1735 0.9249 -0.7822 41933TIP3 H282374 10.750 3.886 9.939 -1.1968 -0.8474 -0.5930 41934TIP3 OH282375 1.486 9.620 10.069 0.5146 -0.1165 -0.2887 41934TIP3 H182376 1.544 9.544 10.069 0.8761 0.1530 -0.7050 41934TIP3 H282377 1.534 9.686 10.018 1.2066 1.1477 1.8551 41935TIP3 OH282378 7.131 4.594 2.161 -0.1039 -0.0174 -0.2937 41935TIP3 H182379 7.102 4.511 2.124 -1.8732 -0.0250 0.9899 41935TIP3 H282380 7.152 4.648 2.085 0.4234 -1.3920 -1.1658 41936TIP3 OH282381 9.585 10.454 11.401 0.2691 -0.1769 0.2251 41936TIP3 H182382 9.594 10.436 11.307 3.3409 -1.4065 0.6558 41936TIP3 H282383 9.674 10.468 11.432 -0.6854 0.5137 2.9596 41937TIP3 OH282384 5.482 5.265 3.292 -0.1276 0.2651 0.0056 41937TIP3 H182385 5.469 5.215 3.212 3.2218 -1.5139 0.3876 41937TIP3 H282386 5.535 5.208 3.348 -0.0588 2.4816 2.4223 41938TIP3 OH282387 11.461 0.220 0.033 -0.3409 0.1951 -0.4339 41938TIP3 H182388 11.485 0.195 -0.056 1.0859 -0.5661 0.1153 41938TIP3 H282389 11.544 0.245 0.074 -0.7499 -0.7418 1.0539 41939TIP3 OH282390 5.111 9.026 0.262 -0.3645 -0.0789 0.4066 41939TIP3 H182391 5.203 9.027 0.289 -0.5048 -1.5375 1.0435 41939TIP3 H282392 5.096 8.938 0.229 -1.4739 0.2167 0.0659 41940TIP3 OH282393 1.201 1.257 8.875 0.3779 0.2068 -0.4257 41940TIP3 H182394 1.283 1.224 8.912 -0.6495 -2.9683 -0.6670 41940TIP3 H282395 1.133 1.202 8.914 -1.5569 1.9297 -1.1628 41941TIP3 OH282396 6.360 11.224 0.752 -0.4344 0.6280 0.1666 41941TIP3 H182397 6.341 11.259 0.839 1.1591 0.6106 0.5527 41941TIP3 H282398 6.452 11.197 0.756 -0.5633 -0.1468 -1.2719 41942TIP3 OH282399 1.612 6.864 10.210 0.2923 0.0098 0.0953 41942TIP3 H182400 1.629 6.822 10.125 -0.1464 0.6234 -0.3072 41942TIP3 H282401 1.571 6.796 10.263 3.3006 -1.3296 0.8923 41943TIP3 OH282402 4.480 2.813 9.690 -0.0871 0.0609 0.2530 41943TIP3 H182403 4.401 2.795 9.741 -0.1720 0.2257 0.1815 41943TIP3 H282404 4.448 2.860 9.613 0.0482 -0.1253 0.0820 41944TIP3 OH282405 8.444 5.047 11.476 0.5194 -1.2605 -0.0899 41944TIP3 H182406 8.520 5.105 11.487 -0.7237 0.4022 0.2896 41944TIP3 H282407 8.469 4.966 11.521 1.6387 -0.3445 1.0331 41945TIP3 OH282408 4.914 5.660 2.215 0.2345 0.0146 -0.0303 41945TIP3 H182409 4.856 5.689 2.145 -0.9897 0.4625 1.1274 41945TIP3 H282410 4.858 5.608 2.273 0.9691 0.4770 1.1355 41946TIP3 OH282411 3.353 7.013 2.829 0.9055 -0.1796 -0.5663 41946TIP3 H182412 3.373 6.962 2.908 1.2139 -0.0477 -0.5562 41946TIP3 H282413 3.326 6.948 2.765 -0.1866 -0.2068 -0.0965 41947TIP3 OH282414 4.703 1.540 0.269 -0.0713 0.6583 0.4448 41947TIP3 H182415 4.655 1.492 0.202 0.0523 2.3300 -0.9234 41947TIP3 H282416 4.654 1.527 0.350 -0.2334 -1.3948 0.0499 41948TIP3 OH282417 4.954 6.457 1.134 -0.6020 0.1120 0.2150 41948TIP3 H182418 4.880 6.397 1.142 0.4955 -1.0788 3.0727 41948TIP3 H282419 5.030 6.401 1.120 0.2304 0.9265 1.2210 41949TIP3 OH282420 10.665 2.670 9.047 0.1700 0.4047 -0.0379 41949TIP3 H182421 10.652 2.763 9.029 -0.7104 0.3327 0.2040 41949TIP3 H282422 10.609 2.652 9.122 -1.5353 -0.8556 -1.5501 41950TIP3 OH282423 7.660 6.511 9.403 0.1582 0.2628 -0.2953 41950TIP3 H182424 7.679 6.604 9.414 -0.6805 0.6527 -1.8860 41950TIP3 H282425 7.709 6.468 9.473 0.0275 1.9490 0.8877 41951TIP3 OH282426 6.017 6.234 3.255 0.1565 -0.4222 -0.7390 41951TIP3 H182427 6.067 6.159 3.288 0.1466 0.5730 1.7736 41951TIP3 H282428 5.967 6.264 3.331 0.7331 2.5726 -1.4212 41952TIP3 OH282429 1.815 0.388 10.169 0.1697 0.6290 0.1910 41952TIP3 H182430 1.783 0.478 10.179 2.5347 1.4231 1.4411 41952TIP3 H282431 1.761 0.351 10.099 -0.7348 3.0872 -0.5247 41953TIP3 OH282432 6.576 5.668 11.580 0.0030 -0.6516 0.2757 41953TIP3 H182433 6.510 5.703 11.639 1.2439 -0.1096 1.4008 41953TIP3 H282434 6.615 5.594 11.627 1.0563 -0.1728 0.1888 41954TIP3 OH282435 1.580 4.556 4.547 0.5212 -0.0305 0.0718 41954TIP3 H182436 1.567 4.648 4.569 -1.0217 -0.2511 0.1679 41954TIP3 H282437 1.597 4.513 4.631 -1.3430 -0.2182 0.3970 41955TIP3 OH282438 2.369 2.349 4.597 -0.2637 0.1283 -0.4648 41955TIP3 H182439 2.317 2.274 4.623 0.4687 -0.8768 -1.7835 41955TIP3 H282440 2.460 2.324 4.614 0.1182 0.0161 -2.4237 41956TIP3 OH282441 9.032 2.907 11.135 0.3752 0.4690 0.3315 41956TIP3 H182442 8.950 2.867 11.107 0.2920 1.1399 -0.4266 41956TIP3 H282443 9.096 2.879 11.069 0.3897 1.2756 -0.0110 41957TIP3 OH282444 9.689 6.378 12.072 0.3475 0.0800 -0.9170 41957TIP3 H182445 9.677 6.417 12.159 1.1380 -0.0067 -0.7547 41957TIP3 H282446 9.651 6.441 12.011 -1.5312 -0.5154 -0.4242 41958TIP3 OH282447 3.809 4.892 8.733 -0.3333 0.4647 -0.3188 41958TIP3 H182448 3.792 4.809 8.779 -0.1194 0.6795 0.1557 41958TIP3 H282449 3.730 4.944 8.747 0.8219 1.7179 2.4413 41959TIP3 OH282450 5.538 0.941 3.293 -0.0011 0.2334 -0.1766 41959TIP3 H182451 5.595 0.886 3.239 0.9261 0.6867 0.3109 41959TIP3 H282452 5.579 1.027 3.290 -0.5567 0.5208 0.3482 41960TIP3 OH282453 4.237 11.545 4.282 -0.4040 -0.0108 -0.4516 41960TIP3 H182454 4.247 11.486 4.206 0.7482 -2.5465 1.5009 41960TIP3 H282455 4.317 11.597 4.282 -0.5142 0.1672 -1.1067 41961TIP3 OH282456 1.012 5.657 8.828 0.2268 -0.3560 -0.3881 41961TIP3 H182457 0.919 5.652 8.805 0.2883 -0.7196 -0.5607 41961TIP3 H282458 1.014 5.641 8.923 0.0604 0.2515 -0.2761 41962TIP3 OH282459 10.877 7.521 2.270 0.3535 -0.6068 -0.3813 41962TIP3 H182460 10.864 7.512 2.176 -0.0150 1.6344 -0.6004 41962TIP3 H282461 10.911 7.610 2.282 2.2262 -1.4695 1.4582 41963TIP3 OH282462 1.520 2.047 3.763 0.2506 0.0138 -0.1361 41963TIP3 H182463 1.482 1.965 3.795 -0.2911 0.5469 0.6308 41963TIP3 H282464 1.446 2.107 3.757 0.7487 0.6512 -0.0171 41964TIP3 OH282465 8.762 8.558 4.764 0.6603 -0.7173 0.2110 41964TIP3 H182466 8.669 8.579 4.754 0.6456 -0.2594 1.1713 41964TIP3 H282467 8.769 8.466 4.737 -0.4176 -1.3086 1.7873 41965TIP3 OH282468 11.370 8.159 9.733 0.1758 0.6300 -0.0836 41965TIP3 H182469 11.325 8.191 9.811 -0.9136 -0.0013 -0.4317 41965TIP3 H282470 11.361 8.230 9.669 0.9074 1.0716 0.2933 41966TIP3 OH282471 8.438 9.304 0.457 -0.4900 -0.3369 -0.0671 41966TIP3 H182472 8.433 9.399 0.453 0.0994 -0.3031 -0.0397 41966TIP3 H282473 8.416 9.275 0.369 -1.6823 -0.2271 0.1771 41967TIP3 OH282474 2.628 3.786 11.476 -0.7020 -0.3844 -0.3719 41967TIP3 H182475 2.706 3.790 11.532 -0.1579 -2.4805 -0.8844 41967TIP3 H282476 2.579 3.711 11.510 -2.7323 1.1044 0.1608 41968TIP3 OH282477 2.883 11.103 11.043 -0.6192 0.4713 0.6556 41968TIP3 H182478 2.882 11.122 10.949 1.1764 -0.3756 0.4391 41968TIP3 H282479 2.970 11.069 11.060 -1.2671 -0.3981 2.4518 41969TIP3 OH282480 7.225 1.376 2.322 0.1501 0.6708 0.4277 41969TIP3 H182481 7.242 1.351 2.231 -1.0226 0.9903 0.1016 41969TIP3 H282482 7.130 1.374 2.330 0.2870 -1.6471 2.3417 41970TIP3 OH282483 0.616 7.349 1.665 -0.2098 -0.0450 -0.0453 41970TIP3 H182484 0.631 7.416 1.731 -1.6031 -1.8427 2.2871 41970TIP3 H282485 0.682 7.282 1.684 -1.4413 -1.1660 0.4615 41971TIP3 OH282486 1.071 10.951 10.756 0.1230 0.5787 0.2993 41971TIP3 H182487 1.109 10.899 10.826 -1.6881 -1.9503 -0.4395 41971TIP3 H282488 0.978 10.959 10.779 -0.2636 0.7392 -1.2101 41972TIP3 OH282489 7.142 2.776 8.876 0.5418 0.3157 0.0481 41972TIP3 H182490 7.215 2.763 8.815 -0.0663 -1.6086 -0.3586 41972TIP3 H282491 7.174 2.738 8.958 -0.5770 -2.3846 -0.6325 41973TIP3 OH282492 3.793 8.504 4.103 0.1861 0.2805 -0.6876 41973TIP3 H182493 3.862 8.570 4.110 0.5456 -0.0604 -0.9464 41973TIP3 H282494 3.774 8.477 4.193 -1.2524 2.0308 -0.4057 41974TIP3 OH282495 5.986 1.846 1.522 0.0417 0.2035 0.4172 41974TIP3 H182496 5.935 1.906 1.466 1.2196 -1.1180 -2.2498 41974TIP3 H282497 5.920 1.786 1.558 -0.9254 1.9371 1.7045 41975TIP3 OH282498 4.151 5.363 9.365 0.7443 -0.1863 0.0003 41975TIP3 H182499 4.119 5.273 9.379 1.7999 -0.3552 1.5266 41975TIP3 H282500 4.233 5.352 9.317 2.0804 -0.2508 2.1629 41976TIP3 OH282501 6.477 1.236 0.875 -0.2121 0.5143 -0.5386 41976TIP3 H182502 6.439 1.292 0.943 0.8109 0.5258 0.0358 41976TIP3 H282503 6.471 1.289 0.795 1.5179 1.8477 0.1377 41977TIP3 OH282504 4.962 7.686 12.987 -0.4532 -0.1721 -0.0971 41977TIP3 H182505 5.001 7.646 12.910 1.4628 1.6135 -0.1466 41977TIP3 H282506 4.867 7.677 12.973 -0.1334 -1.6177 -1.6714 41978TIP3 OH282507 7.355 3.807 4.711 0.1098 0.6197 0.1337 41978TIP3 H182508 7.340 3.846 4.798 -0.6384 0.4847 0.0650 41978TIP3 H282509 7.361 3.713 4.728 -2.9468 0.2434 -0.2791 41979TIP3 OH282510 7.059 10.954 10.136 0.0332 -0.3001 -0.0558 41979TIP3 H182511 6.986 10.911 10.092 -0.1702 -0.8435 0.8057 41979TIP3 H282512 7.027 10.973 10.224 0.3296 1.0848 -0.2331 41980TIP3 OH282513 8.266 5.476 12.742 -0.1798 0.3863 -0.3880 41980TIP3 H182514 8.292 5.387 12.716 -0.3414 0.0088 0.6782 41980TIP3 H282515 8.312 5.491 12.824 -1.1619 0.7836 0.1070 41981TIP3 OH282516 10.490 3.850 9.335 0.2017 -0.2888 -0.0338 41981TIP3 H182517 10.501 3.794 9.412 -0.9757 -1.7181 -0.8653 41981TIP3 H282518 10.580 3.874 9.311 0.6114 -0.0925 1.5486 41982TIP3 OH282519 10.736 0.945 0.324 0.1912 1.0277 0.4196 41982TIP3 H182520 10.759 0.886 0.396 -0.8430 -1.8247 -1.4172 41982TIP3 H282521 10.656 0.988 0.353 -0.5958 -0.5964 0.7477 41983TIP3 OH282522 10.038 0.502 10.974 0.3069 0.3199 -0.2072 41983TIP3 H182523 10.039 0.598 10.969 1.4427 0.3007 -0.6621 41983TIP3 H282524 10.044 0.483 11.068 2.0243 0.7147 -0.2035 41984TIP3 OH282525 10.067 5.171 11.889 -0.0940 -0.1689 -0.5019 41984TIP3 H182526 10.035 5.177 11.799 -2.0561 -0.6734 0.1170 41984TIP3 H282527 10.087 5.078 11.901 -0.0046 -0.1328 -0.3671 41985TIP3 OH282528 1.862 4.205 -0.000 -0.0664 0.3805 -0.3933 41985TIP3 H182529 1.823 4.208 0.087 -2.2763 -1.4655 -1.2248 41985TIP3 H282530 1.851 4.114 -0.028 3.7579 0.0012 -1.2825 41986TIP3 OH282531 5.152 4.986 12.775 -0.2775 0.8113 0.6800 41986TIP3 H182532 5.233 4.935 12.770 -0.0376 1.2926 -2.0516 41986TIP3 H282533 5.178 5.075 12.753 -1.4911 1.0086 -0.0448 41987TIP3 OH282534 8.246 3.721 3.645 0.3963 0.0560 0.2995 41987TIP3 H182535 8.225 3.630 3.624 -1.3482 0.7749 -1.3704 41987TIP3 H282536 8.321 3.741 3.589 0.3595 -0.1633 0.1689 41988TIP3 OH282537 9.439 11.108 3.457 -0.2507 -0.5020 0.0236 41988TIP3 H182538 9.525 11.149 3.458 0.8564 -2.7026 -0.2018 41988TIP3 H282539 9.421 11.087 3.548 -1.0597 0.8613 0.2108 41989TIP3 OH282540 5.084 9.771 8.469 -0.3554 0.0063 -0.3244 41989TIP3 H182541 5.007 9.826 8.479 -1.6218 -1.6606 -0.5485 41989TIP3 H282542 5.088 9.750 8.376 1.2814 1.2738 -0.5958 41990TIP3 OH282543 9.707 11.689 4.652 0.0556 -0.2425 0.1310 41990TIP3 H182544 9.709 11.785 4.653 -0.2488 -0.2355 -0.0077 41990TIP3 H282545 9.654 11.665 4.728 -0.9046 -0.2688 -0.5256 41991TIP3 OH282546 5.747 0.079 4.038 -0.3165 -0.0509 0.2395 41991TIP3 H182547 5.658 0.067 4.006 -0.7324 1.7508 0.6194 41991TIP3 H282548 5.740 0.073 4.133 0.0116 -0.1809 0.2580 41992TIP3 OH282549 5.069 3.144 9.478 -0.3189 -0.0942 -0.2794 41992TIP3 H182550 5.001 3.077 9.477 0.0263 -0.4591 0.5100 41992TIP3 H282551 5.047 3.201 9.404 -1.0215 -0.6630 -0.5181 41993TIP3 OH282552 10.910 2.668 11.671 0.5892 0.6500 -0.1938 41993TIP3 H182553 10.888 2.760 11.690 3.7929 1.1830 1.7530 41993TIP3 H282554 10.901 2.624 11.755 2.9990 0.1650 -0.1196 41994TIP3 OH282555 2.073 6.225 9.320 -0.1188 0.2441 0.0958 41994TIP3 H182556 2.051 6.312 9.286 -0.2514 -0.3794 -1.5505 41994TIP3 H282557 2.077 6.236 9.415 -1.2721 1.7844 0.0106 41995TIP3 OH282558 2.158 5.456 2.153 0.4771 0.4913 -0.0459 41995TIP3 H182559 2.222 5.449 2.224 1.4718 1.4664 -0.8141 41995TIP3 H282560 2.205 5.501 2.083 -0.6467 0.0284 -1.1356 41996TIP3 OH282561 0.621 4.746 1.307 -0.4382 0.2076 -0.1193 41996TIP3 H182562 0.654 4.799 1.234 0.1917 0.0427 0.0501 41996TIP3 H282563 0.694 4.738 1.367 0.0163 -2.2527 -0.9005 41997TIP3 OH282564 7.672 10.628 2.455 -0.0976 0.7742 0.5893 41997TIP3 H182565 7.735 10.561 2.429 -0.3262 1.3321 -1.5787 41997TIP3 H282566 7.687 10.640 2.549 0.1425 -2.0651 1.0012 41998TIP3 OH282567 8.619 5.257 11.098 0.7253 -0.0968 -0.4082 41998TIP3 H182568 8.607 5.162 11.102 2.6483 -0.3723 -0.4707 41998TIP3 H282569 8.712 5.269 11.081 0.3754 1.8022 -1.2216 41999TIP3 OH282570 0.573 6.945 9.630 0.4133 -0.1310 -0.2652 41999TIP3 H182571 0.605 7.021 9.680 1.6724 -0.2187 -0.9164 41999TIP3 H282572 0.533 6.889 9.696 -1.4303 1.5130 0.1167 42000TIP3 OH282573 5.038 7.817 10.626 -0.0691 -0.5462 -0.3969 42000TIP3 H182574 5.039 7.765 10.707 2.8666 -1.3911 -0.8518 42000TIP3 H282575 5.054 7.907 10.656 4.0383 -1.1972 -0.0125 42001TIP3 OH282576 10.905 9.104 11.027 0.8293 0.2250 0.3491 42001TIP3 H182577 10.906 9.153 11.109 2.4387 -0.1058 0.5483 42001TIP3 H282578 10.962 9.153 10.968 0.0223 0.2337 -0.4491 42002TIP3 OH282579 3.654 3.236 12.612 -0.4630 -0.0529 0.8975 42002TIP3 H182580 3.656 3.224 12.707 -0.7970 -0.7581 0.8244 42002TIP3 H282581 3.585 3.300 12.597 -0.2439 0.2446 1.1443 42003TIP3 OH282582 7.419 5.764 0.837 0.0994 0.9706 0.1318 42003TIP3 H182583 7.426 5.692 0.899 1.7715 -1.7250 -2.8943 42003TIP3 H282584 7.503 5.810 0.844 1.0753 -0.4822 -1.2732 42004TIP3 OH282585 3.889 6.866 4.614 0.0480 0.1476 -0.7628 42004TIP3 H182586 3.858 6.779 4.636 -2.0164 0.9845 -0.1650 42004TIP3 H282587 3.947 6.890 4.687 1.0169 -0.8583 -1.1671 42005TIP3 OH282588 9.213 7.626 11.311 0.3574 0.1502 -0.1148 42005TIP3 H182589 9.286 7.687 11.321 0.1726 0.4086 -0.3038 42005TIP3 H282590 9.248 7.554 11.259 0.6840 -0.0953 0.4355 42006TIP3 OH282591 2.756 9.160 11.666 -0.5642 0.6792 -0.1036 42006TIP3 H182592 2.781 9.068 11.675 2.4230 1.4056 0.1423 42006TIP3 H282593 2.827 9.198 11.614 -1.2479 3.0429 0.5999 42007TIP3 OH282594 9.176 5.738 11.202 -0.1410 0.2926 -0.0499 42007TIP3 H182595 9.157 5.687 11.124 -0.6854 1.1689 -0.5037 42007TIP3 H282596 9.169 5.675 11.274 -2.3406 0.0211 -0.4292 42008TIP3 OH282597 4.459 4.078 3.044 0.3089 -0.7036 0.5633 42008TIP3 H182598 4.431 4.167 3.068 -1.1129 -0.0209 -2.9657 42008TIP3 H282599 4.421 4.022 3.112 -0.9096 1.1640 1.5199 42009TIP3 OH282600 5.508 6.648 12.737 -0.1748 -0.1236 -0.4556 42009TIP3 H182601 5.447 6.631 12.809 0.6038 -1.6224 -0.0933 42009TIP3 H282602 5.567 6.572 12.738 1.8184 1.3428 -0.6624 42010TIP3 OH282603 8.364 11.422 4.561 -0.2802 -0.0047 -0.0404 42010TIP3 H182604 8.348 11.339 4.607 -0.6898 -0.0706 -0.2917 42010TIP3 H282605 8.458 11.421 4.543 -0.7437 -2.1981 -3.3193 42011TIP3 OH282606 5.522 7.306 2.530 -0.4793 -0.0460 0.4489 42011TIP3 H182607 5.562 7.377 2.481 -0.5190 -0.8047 -0.7333 42011TIP3 H282608 5.594 7.267 2.579 -0.6000 1.2751 1.7532 42012TIP3 OH282609 0.218 2.887 1.898 -0.1260 0.4118 0.0691 42012TIP3 H182610 0.299 2.847 1.866 -1.0378 -1.1034 -0.4618 42012TIP3 H282611 0.171 2.815 1.940 -1.2631 1.2285 0.2437 42013TIP3 OH282612 5.371 11.698 4.548 0.0589 -0.5466 0.1640 42013TIP3 H182613 5.287 11.738 4.568 -1.3910 -2.6477 -1.2964 42013TIP3 H282614 5.395 11.734 4.463 1.4942 1.2173 1.2400 42014TIP3 OH282615 8.859 8.815 9.291 -0.1744 -0.0456 0.2254 42014TIP3 H182616 8.937 8.761 9.277 -0.1948 -0.5464 1.8994 42014TIP3 H282617 8.880 8.898 9.249 0.6988 -0.6376 -0.5536 42015TIP3 OH282618 7.094 9.601 0.084 -0.0786 0.2475 0.3847 42015TIP3 H182619 7.075 9.605 0.177 -0.4624 2.0892 0.2795 42015TIP3 H282620 7.022 9.650 0.043 0.1094 -0.4792 -0.8647 42016TIP3 OH282621 6.914 6.972 4.463 -0.0695 0.1121 -0.1136 42016TIP3 H182622 6.927 7.049 4.518 -0.5677 -0.1493 0.3838 42016TIP3 H282623 6.860 6.913 4.516 -0.2755 -0.2903 -0.7484 42017TIP3 OH282624 9.845 11.699 2.101 -0.2235 -0.0994 -0.1366 42017TIP3 H182625 9.815 11.636 2.167 0.5819 -0.6261 -0.2550 42017TIP3 H282626 9.774 11.762 2.093 0.0173 0.4992 1.8887 42018TIP3 OH282627 10.179 11.124 9.177 -0.0678 0.5565 0.5358 42018TIP3 H182628 10.093 11.153 9.147 0.2802 2.4976 1.3128 42018TIP3 H282629 10.162 11.039 9.219 -1.7036 1.1914 1.2324 42019TIP3 OH282630 11.596 9.529 3.057 -0.2579 -0.4082 -0.4708 42019TIP3 H182631 11.672 9.494 3.010 0.1360 0.0092 -0.1582 42019TIP3 H282632 11.634 9.587 3.124 -0.6863 -2.3667 1.5828 42020TIP3 OH282633 3.785 2.045 2.495 0.0763 -0.1950 -0.3396 42020TIP3 H182634 3.804 2.124 2.546 -2.0374 0.3389 -0.2644 42020TIP3 H282635 3.788 1.974 2.558 -0.1557 0.1279 0.0407 42021TIP3 OH282636 6.618 9.231 3.878 -0.1415 0.2607 0.3838 42021TIP3 H182637 6.661 9.173 3.816 -0.0208 -0.6924 1.3399 42021TIP3 H282638 6.689 9.266 3.931 -0.1458 1.7397 -0.5142 42022TIP3 OH282639 8.994 7.575 1.135 -0.0858 -0.1402 0.3343 42022TIP3 H182640 9.070 7.628 1.115 0.4051 -0.7946 0.4291 42022TIP3 H282641 8.955 7.556 1.050 0.2072 -0.3078 0.2360 42023TIP3 OH282642 10.608 5.873 2.201 0.4891 0.6392 -0.0046 42023TIP3 H182643 10.693 5.838 2.231 0.5781 -0.7081 -1.6748 42023TIP3 H282644 10.631 5.949 2.148 0.7065 0.1853 -0.5851 42024TIP3 OH282645 6.891 2.815 3.063 0.2520 -0.2043 -0.0756 42024TIP3 H182646 6.817 2.755 3.061 0.8219 -0.9264 0.2022 42024TIP3 H282647 6.864 2.884 3.124 -0.5894 0.0841 -0.7507 42025TIP3 OH282648 8.110 4.973 9.626 0.4842 0.0259 -0.2268 42025TIP3 H182649 8.056 4.991 9.549 -0.3761 -0.8059 0.1616 42025TIP3 H282650 8.061 4.906 9.675 1.2269 0.2163 0.8175 42026TIP3 OH282651 1.134 11.375 11.016 0.0278 -0.4860 -0.2351 42026TIP3 H182652 1.097 11.300 11.064 1.6073 -0.8468 0.5227 42026TIP3 H282653 1.170 11.337 10.936 0.4435 -0.4863 -0.0549 42027TIP3 OH282654 9.178 5.431 11.175 -0.1284 -0.0228 0.2899 42027TIP3 H182655 9.127 5.438 11.255 -0.2626 -0.9437 0.2963 42027TIP3 H282656 9.267 5.410 11.204 -0.5708 -2.2936 0.1659 42028TIP3 OH282657 6.883 9.949 8.472 0.8710 -0.0003 -0.7949 42028TIP3 H182658 6.861 10.018 8.535 0.7623 1.5956 -2.5136 42028TIP3 H282659 6.803 9.936 8.422 0.7691 -1.7045 -0.2331 42029TIP3 OH282660 2.864 4.151 10.892 0.2416 -0.2828 -0.0898 42029TIP3 H182661 2.829 4.064 10.874 2.2794 -0.5745 -3.3573 42029TIP3 H282662 2.793 4.211 10.870 -0.0715 -1.0308 -1.1928 42030TIP3 OH282663 5.249 5.136 2.796 0.5109 -0.8357 -0.5216 42030TIP3 H182664 5.183 5.203 2.813 0.9821 -0.1602 -1.2566 42030TIP3 H282665 5.295 5.167 2.718 2.2675 -0.8105 0.4505 42031TIP3 OH282666 11.090 4.059 1.737 -0.0581 -0.1199 0.1426 42031TIP3 H182667 11.045 4.070 1.653 0.6060 5.4603 0.1474 42031TIP3 H282668 11.183 4.063 1.716 0.1611 -0.2295 1.0472 42032TIP3 OH282669 3.842 6.492 8.793 0.2575 0.0259 0.1675 42032TIP3 H182670 3.765 6.452 8.752 -0.2823 -0.7991 1.9193 42032TIP3 H282671 3.828 6.586 8.781 -0.9290 -0.1152 0.2524 42033TIP3 OH282672 6.050 2.153 0.047 0.1272 0.1862 0.8555 42033TIP3 H182673 6.093 2.224 0.000 0.3744 -0.5502 -0.0577 42033TIP3 H282674 5.989 2.115 -0.016 0.2266 -0.6187 1.2266 42034TIP3 OH282675 1.315 5.978 1.314 0.0586 0.0832 0.3713 42034TIP3 H182676 1.250 5.939 1.257 0.1646 0.6155 -0.1248 42034TIP3 H282677 1.399 5.947 1.280 0.1660 1.0414 -0.2773 42035TIP3 OH282678 1.367 3.076 8.705 -0.1058 0.2779 -0.1215 42035TIP3 H182679 1.459 3.084 8.729 -0.0955 -0.1952 0.0091 42035TIP3 H282680 1.362 3.109 8.616 0.0876 0.8451 0.0782 42036TIP3 OH282681 7.151 8.738 12.560 0.3490 -0.7648 -0.0360 42036TIP3 H182682 7.201 8.778 12.630 0.2252 -0.4500 -0.1272 42036TIP3 H282683 7.062 8.772 12.570 1.2654 3.4967 -3.4164 42037TIP3 OH282684 6.142 11.197 12.846 -1.1824 0.4123 -0.4874 42037TIP3 H182685 6.227 11.195 12.803 -1.3919 -1.0089 -0.8827 42037TIP3 H282686 6.129 11.289 12.869 0.4856 0.6427 -0.3435 42038TIP3 OH282687 10.428 5.782 12.268 0.3218 0.2503 0.1083 42038TIP3 H182688 10.523 5.779 12.269 0.3788 0.4779 2.7463 42038TIP3 H282689 10.401 5.720 12.336 -1.6009 -2.0187 -2.4649 42039TIP3 OH282690 0.548 6.039 12.019 0.4936 -0.7105 -0.3662 42039TIP3 H182691 0.521 6.129 12.035 0.9526 -0.7098 0.4661 42039TIP3 H282692 0.502 5.988 12.086 0.2205 -1.1033 -0.8421 42040TIP3 OH282693 1.003 10.104 3.454 -0.0730 -0.1389 -0.5173 42040TIP3 H182694 0.929 10.056 3.492 0.8182 0.1845 1.8402 42040TIP3 H282695 1.080 10.072 3.502 0.7746 2.3061 -0.0672 42041TIP3 OH282696 9.445 6.402 0.911 -0.1481 -0.3147 0.1932 42041TIP3 H182697 9.385 6.441 0.975 1.2713 0.5248 1.0587 42041TIP3 H282698 9.422 6.445 0.828 -1.3171 -0.6621 0.3102 42042TIP3 OH282699 7.896 11.543 3.337 0.0032 -0.0341 -0.3248 42042TIP3 H182700 7.914 11.449 3.350 -1.6934 -0.2705 0.5525 42042TIP3 H282701 7.850 11.569 3.417 1.0504 1.7408 -0.2537 42043TIP3 OH282702 8.089 1.722 10.326 0.1324 0.2059 -0.8451 42043TIP3 H182703 8.017 1.782 10.345 -0.9625 -1.3367 0.1385 42043TIP3 H282704 8.086 1.658 10.397 2.6310 0.2075 -0.6791 42044TIP3 OH282705 7.339 1.206 1.140 0.0464 0.0685 -0.4559 42044TIP3 H182706 7.368 1.288 1.100 -0.7645 -0.0304 -1.2758 42044TIP3 H282707 7.244 1.215 1.147 0.1563 0.1972 1.7433 42045TIP3 OH282708 7.309 7.170 7.843 0.2272 0.0511 0.4849 42045TIP3 H182709 7.246 7.206 7.905 -0.2069 -0.3462 0.2825 42045TIP3 H282710 7.258 7.110 7.788 0.6815 0.1064 -0.0099 42046TIP3 OH282711 8.416 8.807 10.683 -0.5841 0.1566 -0.2894 42046TIP3 H182712 8.352 8.832 10.750 -0.0299 -0.1246 0.3397 42046TIP3 H282713 8.384 8.851 10.603 -1.4625 0.1617 0.0574 42047TIP3 OH282714 0.990 3.715 10.488 0.0855 0.0976 0.2703 42047TIP3 H182715 1.029 3.637 10.528 -2.7076 -0.6468 1.8739 42047TIP3 H282716 1.004 3.785 10.552 -1.0821 -0.1822 0.8722 42048TIP3 OH282717 7.617 3.255 11.713 -0.1514 -0.3170 0.6578 42048TIP3 H182718 7.524 3.278 11.720 -0.0266 -0.1091 1.6743 42048TIP3 H282719 7.660 3.306 11.781 0.6001 -1.0337 0.7333 42049TIP3 OH282720 6.404 1.194 3.742 0.3229 0.4451 0.3373 42049TIP3 H182721 6.493 1.192 3.710 0.1459 2.1032 -0.3734 42049TIP3 H282722 6.375 1.284 3.726 -2.1117 -0.5209 -1.2280 42050TIP3 OH282723 2.448 0.280 8.411 0.2639 -0.0092 -0.7453 42050TIP3 H182724 2.533 0.308 8.446 0.5122 -1.4831 -0.0754 42050TIP3 H282725 2.462 0.189 8.385 -1.2110 -0.4032 -0.2499 42051TIP3 OH282726 6.881 0.740 3.765 -0.1813 -0.2092 0.2661 42051TIP3 H182727 6.897 0.697 3.849 1.0567 0.0874 0.2066 42051TIP3 H282728 6.939 0.816 3.766 0.3384 -0.5528 -1.1112 42052TIP3 OH282729 7.777 0.570 8.420 0.1988 0.3821 0.4018 42052TIP3 H182730 7.762 0.596 8.329 1.0849 -2.4157 -0.6322 42052TIP3 H282731 7.691 0.548 8.454 -0.0417 0.6865 -0.0106 42053TIP3 OH282732 0.501 7.813 11.936 -0.7283 -0.1150 0.3684 42053TIP3 H182733 0.476 7.887 11.992 -0.4526 0.1690 0.1152 42053TIP3 H282734 0.500 7.738 11.995 1.0729 0.4211 1.1289 42054TIP3 OH282735 3.391 6.600 10.115 -0.7045 -0.6347 0.0285 42054TIP3 H182736 3.418 6.548 10.040 -1.6781 -0.3503 -0.5428 42054TIP3 H282737 3.465 6.660 10.130 -0.3884 -0.8709 -0.5377 42055TIP3 OH282738 2.867 6.549 1.324 0.2698 0.2144 -0.4695 42055TIP3 H182739 2.893 6.458 1.337 1.2636 0.7762 2.2302 42055TIP3 H282740 2.937 6.599 1.366 -1.6725 2.0773 0.7477 42056TIP3 OH282741 3.452 10.663 12.351 -0.0915 0.1469 -0.2919 42056TIP3 H182742 3.421 10.572 12.360 0.6228 -0.3225 -2.0748 42056TIP3 H282743 3.504 10.679 12.429 -1.8615 -0.2570 1.0430 42057TIP3 OH282744 6.198 2.147 0.304 0.4973 0.0244 -0.4613 42057TIP3 H182745 6.161 2.149 0.215 1.7188 -1.4347 -1.0516 42057TIP3 H282746 6.202 2.054 0.325 0.5643 0.3474 1.0033 42058TIP3 OH282747 0.783 10.411 10.410 0.3283 -0.1787 -0.3623 42058TIP3 H182748 0.724 10.482 10.384 -0.8100 -1.3889 -1.2137 42058TIP3 H282749 0.864 10.429 10.363 0.3216 0.9566 0.0312 42059TIP3 OH282750 6.967 10.798 12.564 0.7039 0.1275 0.4206 42059TIP3 H182751 6.890 10.742 12.559 1.2281 -0.4807 -2.6018 42059TIP3 H282752 7.018 10.763 12.637 -1.1688 -0.3177 1.5792 42060TIP3 OH282753 4.086 6.233 0.333 -0.0471 -0.2106 -0.1049 42060TIP3 H182754 4.050 6.231 0.244 -0.6311 -1.2723 0.1298 42060TIP3 H282755 4.024 6.181 0.384 0.4392 0.1460 0.8661 42061TIP3 OH282756 5.916 8.213 10.607 -0.6434 -0.3111 0.7236 42061TIP3 H182757 5.976 8.286 10.622 -1.5952 1.1030 -1.6793 42061TIP3 H282758 5.842 8.229 10.665 0.5425 -1.2367 2.5891 42062TIP3 OH282759 6.238 9.219 9.163 0.0247 0.2327 0.0215 42062TIP3 H182760 6.177 9.218 9.088 1.4331 1.0057 -1.1866 42062TIP3 H282761 6.291 9.141 9.152 -0.0494 0.1147 0.4815 42063TIP3 OH282762 9.751 1.654 3.304 -0.0634 0.3709 0.4128 42063TIP3 H182763 9.748 1.583 3.368 -0.9621 -1.0578 -1.1353 42063TIP3 H282764 9.844 1.667 3.286 0.0968 -1.5264 -0.3851 42064TIP3 OH282765 3.459 6.881 3.479 -0.3958 -0.2251 -0.2876 42064TIP3 H182766 3.456 6.878 3.574 1.6038 1.9153 -0.0734 42064TIP3 H282767 3.441 6.972 3.457 0.2381 -0.4534 -1.8830 42065TIP3 OH282768 4.484 2.887 2.949 0.1710 -0.0972 0.2354 42065TIP3 H182769 4.390 2.884 2.931 -0.1655 -0.6293 1.8870 42065TIP3 H282770 4.516 2.802 2.920 0.5953 0.8501 -2.3231 42066TIP3 OH282771 4.628 9.765 8.552 -0.0266 -0.3464 0.2749 42066TIP3 H182772 4.568 9.812 8.495 0.7758 0.9279 0.4484 42066TIP3 H282773 4.579 9.688 8.581 -1.2289 0.1786 -0.3256 42067TIP3 OH282774 2.165 3.392 2.860 -0.2812 -0.4835 0.0372 42067TIP3 H182775 2.210 3.471 2.892 -1.5566 0.0920 0.4756 42067TIP3 H282776 2.165 3.332 2.935 0.8384 -0.9853 -0.3479 42068TIP3 OH282777 0.114 2.084 4.178 -0.8917 0.0065 -0.2710 42068TIP3 H182778 0.055 2.157 4.195 -1.3373 -0.4572 0.2208 42068TIP3 H282779 0.068 2.029 4.115 -0.7210 -0.0466 -0.3520 42069TIP3 OH282780 3.358 6.592 12.415 0.7206 -0.1102 0.3449 42069TIP3 H182781 3.386 6.597 12.506 2.0884 -1.2414 0.0312 42069TIP3 H282782 3.263 6.597 12.418 0.6898 -1.0213 1.9121 42070TIP3 OH282783 4.924 11.830 2.438 -0.2364 -0.0400 -0.1301 42070TIP3 H182784 4.998 11.825 2.498 0.8644 -1.8968 -1.5518 42070TIP3 H282785 4.963 11.846 2.352 -1.5992 0.3317 -0.7095 42071TIP3 OH282786 8.773 2.072 1.734 0.8288 -0.5506 -0.5691 42071TIP3 H182787 8.680 2.056 1.752 0.2514 1.5712 -1.3342 42071TIP3 H282788 8.817 2.056 1.817 -0.4968 0.1684 0.3147 42072TIP3 OH282789 8.007 10.864 0.874 0.2561 0.3142 -0.1407 42072TIP3 H182790 8.091 10.841 0.833 -0.0914 1.7018 -1.7602 42072TIP3 H282791 8.032 10.902 0.958 1.1663 -0.5440 -0.0111 42073TIP3 OH282792 7.767 11.482 1.124 0.3079 -0.3432 -0.3591 42073TIP3 H182793 7.787 11.512 1.213 1.5384 3.4312 -1.7225 42073TIP3 H282794 7.678 11.514 1.108 1.1552 1.6379 -1.3952 42074TIP3 OH282795 11.513 10.291 12.250 -0.0074 -0.0045 -0.0507 42074TIP3 H182796 11.443 10.231 12.224 0.1713 -0.3559 0.2917 42074TIP3 H282797 11.487 10.375 12.210 -0.3807 -0.2426 -0.3181 42075TIP3 OH282798 11.400 10.973 8.445 -0.0132 -0.1535 0.0467 42075TIP3 H182799 11.315 10.995 8.408 -0.3167 -1.3254 0.0054 42075TIP3 H282800 11.444 10.922 8.377 0.8785 0.7242 -0.0651 42076TIP3 OH282801 11.009 2.537 9.247 0.0165 -0.4542 -0.8720 42076TIP3 H182802 10.957 2.504 9.174 -1.7484 -1.7101 0.8722 42076TIP3 H282803 11.095 2.497 9.234 -0.2586 -0.6785 -2.2142 42077TIP3 OH282804 5.386 9.792 12.160 -1.0183 -0.0376 0.6508 42077TIP3 H182805 5.458 9.730 12.175 -1.0451 0.0768 1.3004 42077TIP3 H282806 5.429 9.876 12.143 -0.9863 -0.1673 0.0814 42078TIP3 OH282807 6.750 3.741 3.501 -0.1201 -0.3639 0.2304 42078TIP3 H182808 6.659 3.712 3.506 -0.2917 0.1908 0.3146 42078TIP3 H282809 6.769 3.779 3.587 -0.2711 0.8693 -0.2628 42079TIP3 OH282810 5.931 6.532 11.898 0.0412 0.3063 0.1189 42079TIP3 H182811 5.971 6.487 11.972 0.3341 -2.1994 -1.4186 42079TIP3 H282812 5.988 6.608 11.882 4.2622 -2.7768 -1.6429 42080TIP3 OH282813 1.867 1.039 4.038 0.0126 0.6676 0.0541 42080TIP3 H182814 1.815 1.057 4.116 -0.8756 -1.0379 -0.0902 42080TIP3 H282815 1.955 1.068 4.060 0.3675 -1.8497 2.6523 42081TIP3 OH282816 0.172 7.109 1.735 0.6367 0.4209 -0.3208 42081TIP3 H182817 0.164 7.043 1.666 -0.1990 1.5707 -1.3534 42081TIP3 H282818 0.249 7.160 1.710 1.1231 0.0246 0.3339 42082TIP3 OH282819 6.450 1.097 8.971 0.0965 -0.1635 -0.0731 42082TIP3 H182820 6.518 1.099 9.038 -1.3191 -2.4134 1.5486 42082TIP3 H282821 6.435 1.189 8.949 0.5780 0.6678 2.7307 42083TIP3 OH282822 7.416 7.218 5.071 0.3330 0.9059 0.0443 42083TIP3 H182823 7.472 7.176 5.137 -0.0802 0.4698 0.1193 42083TIP3 H282824 7.473 7.285 5.032 0.2860 1.8756 1.5254 42084TIP3 OH282825 11.378 9.886 0.298 0.0726 0.1541 -0.0822 42084TIP3 H182826 11.296 9.837 0.298 0.9562 -1.4367 0.4984 42084TIP3 H282827 11.355 9.972 0.331 -0.9744 -1.0815 2.7532 42085TIP3 OH282828 5.625 6.816 12.414 0.1509 0.1615 1.1577 42085TIP3 H182829 5.604 6.876 12.485 -2.0108 -1.1661 1.7360 42085TIP3 H282830 5.712 6.783 12.436 1.2689 2.7129 0.9989 42086TIP3 OH282831 1.220 3.581 12.200 -0.4755 -0.9375 -0.2577 42086TIP3 H182832 1.216 3.676 12.209 -1.1393 -0.9131 -0.7333 42086TIP3 H282833 1.206 3.547 12.288 -1.6162 -0.6151 -0.3005 42087TIP3 OH282834 10.921 11.791 9.610 -0.4550 -0.3021 -0.5992 42087TIP3 H182835 10.907 11.775 9.704 -1.0392 -0.7516 -0.7605 42087TIP3 H282836 11.016 11.794 9.601 -0.3882 -0.3848 -0.0120 42088TIP3 OH282837 1.661 5.913 11.189 -0.6017 0.1631 -0.3655 42088TIP3 H182838 1.669 5.956 11.104 0.1506 0.4361 -0.1703 42088TIP3 H282839 1.744 5.866 11.200 -0.3080 0.8758 0.6105 42089TIP3 OH282840 9.634 10.839 1.334 0.0456 0.5464 0.1096 42089TIP3 H182841 9.640 10.787 1.414 0.5911 1.7959 0.9093 42089TIP3 H282842 9.724 10.855 1.309 -0.1173 -0.1660 -1.0056 42090TIP3 OH282843 2.237 7.832 9.486 0.6437 0.3220 0.1110 42090TIP3 H182844 2.182 7.897 9.442 -0.5077 -0.7890 -0.1661 42090TIP3 H282845 2.185 7.751 9.484 0.9332 -0.0125 2.6708 42091TIP3 OH282846 11.221 0.542 13.037 -0.4634 0.0686 -0.1253 42091TIP3 H182847 11.316 0.549 13.026 -0.1622 0.8835 2.3129 42091TIP3 H282848 11.185 0.599 12.968 0.8049 -0.1133 -0.9712 42092TIP3 OH282849 4.668 6.114 4.551 -0.3636 0.0161 0.1719 42092TIP3 H182850 4.601 6.055 4.585 -2.1073 -0.0652 -3.0894 42092TIP3 H282851 4.746 6.059 4.540 -0.7658 -0.7010 0.8239 42093TIP3 OH282852 4.192 4.959 12.482 0.1592 0.6243 -0.0925 42093TIP3 H182853 4.257 5.029 12.489 0.0445 0.5858 4.0618 42093TIP3 H282854 4.201 4.910 12.564 -3.2459 -1.0652 -0.5464 42094TIP3 OH282855 7.203 2.020 11.485 -0.2662 0.1052 0.2416 42094TIP3 H182856 7.225 1.959 11.416 0.7426 1.3458 -0.5740 42094TIP3 H282857 7.280 2.021 11.542 -0.4162 0.3493 0.4439 42095TIP3 OH282858 5.315 1.822 3.699 -0.6161 0.2140 -0.0507 42095TIP3 H182859 5.237 1.875 3.709 -1.1015 -0.5032 0.0409 42095TIP3 H282860 5.386 1.876 3.733 -0.7724 1.6066 -1.8250 42096TIP3 OH282861 4.748 1.153 0.185 -0.0175 -0.2047 -0.1077 42096TIP3 H182862 4.842 1.168 0.179 -0.3060 1.3888 -1.4326 42096TIP3 H282863 4.729 1.089 0.116 0.1006 -0.5891 0.2149 42097TIP3 OH282864 5.935 4.237 0.618 0.8714 0.1765 0.4435 42097TIP3 H182865 5.859 4.180 0.604 0.7780 -0.1021 1.9214 42097TIP3 H282866 5.905 4.324 0.590 0.3629 -0.1284 0.0220 42098TIP3 OH282867 8.929 7.819 3.100 -0.0893 0.0598 0.1555 42098TIP3 H182868 8.857 7.760 3.119 -0.2457 0.4962 0.9301 42098TIP3 H282869 8.941 7.871 3.179 0.5204 0.5753 -0.2542 42099TIP3 OH282870 3.154 9.913 4.776 0.1049 -0.0395 -0.3385 42099TIP3 H182871 3.062 9.939 4.769 0.4487 1.8905 1.4024 42099TIP3 H282872 3.194 9.945 4.694 -0.1841 2.0988 0.2891 42100TIP3 OH282873 5.036 8.399 1.561 -0.3801 -0.0963 0.3335 42100TIP3 H182874 5.094 8.475 1.568 1.5597 -1.6311 1.7252 42100TIP3 H282875 5.044 8.372 1.470 -1.0833 1.3104 -0.1821 42101TIP3 OH282876 4.006 5.526 12.275 0.0786 -0.0939 -0.3066 42101TIP3 H182877 3.935 5.461 12.277 0.0920 -0.1731 -1.4493 42101TIP3 H282878 3.960 5.610 12.280 -0.1172 -0.1419 -1.1591 42102TIP3 OH282879 3.986 9.221 3.160 0.2985 -0.6259 -1.1204 42102TIP3 H182880 3.892 9.242 3.160 0.3055 -0.5932 -1.0679 42102TIP3 H282881 3.991 9.139 3.209 0.2519 -0.8401 -1.4705 42103TIP3 OH282882 4.939 4.308 12.292 -0.4506 -0.1992 -0.1116 42103TIP3 H182883 5.003 4.360 12.342 -0.7764 -0.3156 0.4372 42103TIP3 H282884 4.875 4.372 12.262 -0.6757 -0.2329 0.2885 42104TIP3 OH282885 8.634 1.787 1.827 -0.0173 -0.1235 -0.3232 42104TIP3 H182886 8.597 1.744 1.751 1.0483 -0.5973 -0.5795 42104TIP3 H282887 8.723 1.753 1.834 -0.2378 -0.4357 1.3959 42105TIP3 OH282888 8.229 7.516 2.166 -0.8069 0.0543 -0.2768 42105TIP3 H182889 8.185 7.458 2.229 -0.8388 0.3087 -0.0633 42105TIP3 H282890 8.178 7.506 2.085 -0.1609 -1.0548 -0.5655 42106TIP3 OH282891 5.512 3.092 11.989 -0.3961 0.2285 -0.4496 42106TIP3 H182892 5.422 3.110 12.018 -0.8786 -1.4838 -0.7799 42106TIP3 H282893 5.502 3.041 11.909 0.8256 -1.3587 0.3501 42107TIP3 OH282894 3.450 8.855 3.343 -0.6556 0.5094 0.0799 42107TIP3 H182895 3.412 8.936 3.378 -0.2974 0.6609 0.1196 42107TIP3 H282896 3.483 8.808 3.419 -1.4134 0.0298 0.1262 42108TIP3 OH282897 0.488 8.967 11.862 0.3726 0.0504 0.5862 42108TIP3 H182898 0.395 8.962 11.881 0.0013 -2.3853 -1.3512 42108TIP3 H282899 0.530 8.978 11.947 -1.6362 1.2205 1.5002 42109TIP3 OH282900 3.229 8.065 9.558 0.0435 -0.0831 0.1857 42109TIP3 H182901 3.268 8.114 9.631 -0.5263 0.3576 0.1976 42109TIP3 H282902 3.169 8.003 9.600 -1.4501 1.2231 0.0225 42110TIP3 OH282903 3.055 10.586 9.319 -0.2591 -0.1403 0.1367 42110TIP3 H182904 3.121 10.573 9.251 -0.2060 0.7008 0.0175 42110TIP3 H282905 3.094 10.545 9.397 0.4086 0.3574 0.0696 42111TIP3 OH282906 9.231 5.324 1.388 -0.0450 0.2147 0.5993 42111TIP3 H182907 9.136 5.318 1.396 -0.0277 -0.3801 0.3576 42111TIP3 H282908 9.264 5.261 1.452 0.1657 -0.7273 -0.4288 42112TIP3 OH282909 4.366 3.125 12.271 -0.0101 -0.0377 -0.2597 42112TIP3 H182910 4.381 3.062 12.200 1.0043 -0.6267 0.4552 42112TIP3 H282911 4.345 3.207 12.226 0.0373 -0.5353 -1.2274 42113TIP3 OH282912 8.945 6.041 11.026 0.3454 -0.3522 -0.1311 42113TIP3 H182913 8.873 6.103 11.011 -0.2757 -1.3863 -1.6950 42113TIP3 H282914 8.940 6.022 11.120 0.8038 2.1930 0.4858 42114TIP3 OH282915 5.305 8.211 11.707 0.3163 0.0875 -0.2676 42114TIP3 H182916 5.306 8.147 11.778 -0.6287 1.1945 0.7759 42114TIP3 H282917 5.372 8.275 11.731 0.6925 -0.0522 -0.9058 42115TIP3 OH282918 5.860 5.165 11.569 -0.0948 -0.0422 0.1996 42115TIP3 H182919 5.869 5.093 11.632 0.7576 -0.2717 -0.1716 42115TIP3 H282920 5.855 5.121 11.484 1.9321 0.3529 -0.1843 42116TIP3 OH282921 2.994 3.502 11.583 0.2950 -0.1498 -0.0057 42116TIP3 H182922 3.086 3.492 11.558 0.1062 1.1202 -1.3499 42116TIP3 H282923 2.989 3.592 11.618 -0.6497 0.2127 -1.0355 42117TIP3 OH282924 9.644 11.159 2.488 0.1615 0.8567 -0.2013 42117TIP3 H182925 9.698 11.236 2.469 -1.2157 1.9728 0.2709 42117TIP3 H282926 9.642 11.155 2.584 2.3620 -1.3622 -0.1502 42118TIP3 OH282927 4.207 0.991 7.719 -0.3227 0.2312 -0.1013 42118TIP3 H182928 4.120 1.005 7.755 -0.6970 -0.6087 -0.6517 42118TIP3 H282929 4.267 1.014 7.790 -1.0541 -2.9400 1.7272 42119TIP3 OH282930 1.402 2.395 12.877 0.3210 0.4168 0.1979 42119TIP3 H182931 1.403 2.302 12.898 -0.4659 0.7579 1.9518 42119TIP3 H282932 1.321 2.408 12.829 1.6163 -0.1798 -2.3413 42120TIP3 OH282933 3.115 9.033 3.182 0.3097 -0.4734 0.7121 42120TIP3 H182934 3.126 9.016 3.088 -0.8442 -0.4825 0.5670 42120TIP3 H282935 3.119 8.946 3.222 -0.8144 -0.6460 0.4828 42121TIP3 OH282936 3.044 0.252 9.310 0.1784 -0.6027 0.8496 42121TIP3 H182937 3.027 0.158 9.301 -0.6083 -0.4659 0.7771 42121TIP3 H282938 2.957 0.291 9.318 0.4736 0.1677 0.4281 42122TIP3 OH282939 5.797 0.862 2.807 -0.0551 -0.0819 -0.5297 42122TIP3 H182940 5.777 0.952 2.781 0.7009 0.5520 0.9600 42122TIP3 H282941 5.845 0.826 2.732 -0.8430 0.5534 -1.3729 42123TIP3 OH282942 4.053 8.953 10.268 0.0309 0.0502 -0.2858 42123TIP3 H182943 4.043 8.948 10.173 -0.5933 -1.9356 -0.1636 42123TIP3 H282944 4.090 8.868 10.292 -2.2006 -0.5132 1.4994 42124TIP3 OH282945 8.970 4.765 11.392 0.3664 -0.3102 0.4249 42124TIP3 H182946 8.953 4.672 11.380 1.4496 -0.3799 -0.8797 42124TIP3 H282947 9.061 4.777 11.363 0.1061 1.2170 0.1424 42125TIP3 OH282948 2.839 9.150 1.620 0.1801 0.5343 -0.1315 42125TIP3 H182949 2.907 9.158 1.553 -1.7278 0.2616 -2.2209 42125TIP3 H282950 2.758 9.173 1.575 -1.5420 -2.0334 1.3823 42126TIP3 OH282951 8.595 3.979 3.123 -0.1009 0.1073 -0.3814 42126TIP3 H182952 8.544 3.929 3.187 2.6828 -2.3556 0.1535 42126TIP3 H282953 8.549 3.965 3.040 -2.3343 1.1988 0.5914 42127TIP3 OH282954 11.598 5.810 12.083 -0.0799 -0.4784 0.4790 42127TIP3 H182955 11.681 5.851 12.058 0.3686 -0.0698 2.4858 42127TIP3 H282956 11.536 5.841 12.016 0.4676 2.7030 1.2537 42128TIP3 OH282957 4.468 8.395 3.569 -0.2682 0.0142 0.1739 42128TIP3 H182958 4.430 8.483 3.569 -0.2409 0.0345 -0.7928 42128TIP3 H282959 4.458 8.365 3.660 0.5516 1.3615 0.7381 42129TIP3 OH282960 6.866 8.613 10.031 -0.2195 0.5408 -0.3392 42129TIP3 H182961 6.879 8.617 10.126 -0.1869 1.5273 -0.3675 42129TIP3 H282962 6.774 8.587 10.020 -0.0448 -0.2143 -0.0540 42130TIP3 OH282963 8.825 4.696 0.846 0.0287 0.1825 -0.3061 42130TIP3 H182964 8.752 4.733 0.896 -2.8066 0.0588 -3.9291 42130TIP3 H282965 8.889 4.768 0.842 -1.0481 1.2701 0.7393 42131TIP3 OH282966 5.723 11.364 9.628 -0.2897 -0.0377 -0.3199 42131TIP3 H182967 5.817 11.383 9.622 -0.6458 1.3343 -2.0288 42131TIP3 H282968 5.712 11.283 9.579 0.0491 -0.4560 0.2775 42132TIP3 OH282969 4.854 6.132 11.692 -0.0242 -0.0282 0.3852 42132TIP3 H182970 4.893 6.049 11.718 -1.0458 -0.0336 2.0605 42132TIP3 H282971 4.924 6.196 11.706 -0.3620 -0.0888 3.0057 42133TIP3 OH282972 9.311 0.056 11.608 -0.1610 -0.1228 0.0654 42133TIP3 H182973 9.257 0.096 11.676 -1.0960 0.7459 -1.1292 42133TIP3 H282974 9.367 0.127 11.577 1.7537 -1.0237 1.3052 42134TIP3 OH282975 3.481 11.180 1.164 0.4147 0.2190 0.1066 42134TIP3 H182976 3.506 11.107 1.220 2.0651 0.9961 0.4385 42134TIP3 H282977 3.519 11.159 1.079 -0.0079 0.1980 -0.0791 42135TIP3 OH282978 5.332 9.513 2.977 0.4979 0.2911 -0.0126 42135TIP3 H182979 5.253 9.494 3.029 0.3760 -1.0790 -0.6586 42135TIP3 H282980 5.307 9.588 2.923 -0.7551 -0.7827 -0.9875 42136TIP3 OH282981 6.158 10.254 11.667 -0.0457 0.2014 0.1544 42136TIP3 H182982 6.215 10.272 11.592 0.0278 0.6618 0.3200 42136TIP3 H282983 6.122 10.168 11.649 0.6013 -0.0419 -0.0197 42137TIP3 OH282984 3.442 2.658 8.603 0.1574 0.2840 -0.2856 42137TIP3 H182985 3.531 2.650 8.638 -0.2713 0.3689 0.8535 42137TIP3 H282986 3.437 2.749 8.572 0.1964 0.5443 0.4489 42138TIP3 OH282987 7.388 7.985 8.018 0.1047 -0.3242 -0.2727 42138TIP3 H182988 7.332 8.059 8.043 0.2132 -0.9453 1.9828 42138TIP3 H282989 7.327 7.916 7.994 -0.0627 -0.3117 0.1051 42139TIP3 OH282990 3.536 1.335 1.720 -0.2500 -0.2422 0.2541 42139TIP3 H182991 3.617 1.354 1.768 0.4648 -1.4213 -0.4318 42139TIP3 H282992 3.566 1.306 1.633 -1.4283 -0.2842 -0.1549 42140TIP3 OH282993 2.601 7.787 10.606 0.7008 0.4513 -0.4459 42140TIP3 H182994 2.529 7.835 10.647 -0.4855 -1.3182 -0.3300 42140TIP3 H282995 2.628 7.723 10.672 -0.9628 -2.1846 -2.1364 42141TIP3 OH282996 2.796 4.027 10.032 0.3838 0.2618 0.0905 42141TIP3 H182997 2.843 3.943 10.030 -1.3783 -0.7846 -0.0662 42141TIP3 H282998 2.788 4.052 9.940 -0.1571 -0.0547 0.0451 42142TIP3 OH282999 3.282 10.005 0.944 -0.0387 0.6086 0.1351 42142TIP3 H183000 3.216 10.070 0.921 -0.8407 -0.2357 -0.0265 42142TIP3 H283001 3.363 10.038 0.907 -0.2440 1.9577 0.8345 42143TIP3 OH283002 0.141 9.635 4.976 0.1321 0.4905 0.0303 42143TIP3 H183003 0.223 9.587 4.964 1.4827 2.2975 1.3769 42143TIP3 H283004 0.087 9.577 5.030 1.4885 0.1731 1.1181 42144TIP3 OH283005 0.806 9.088 10.984 0.3039 0.6585 0.1212 42144TIP3 H183006 0.882 9.030 10.979 -0.6041 -0.4730 -1.2474 42144TIP3 H283007 0.782 9.088 11.076 -0.5365 -2.3684 0.0064 42145TIP3 OH283008 0.536 3.906 11.868 0.4819 -0.5192 -0.7400 42145TIP3 H183009 0.559 3.987 11.914 -0.9494 -1.0319 0.9805 42145TIP3 H283010 0.615 3.883 11.819 1.3693 1.1738 -0.1917 42146TIP3 OH283011 4.571 6.142 2.461 -0.1361 0.3870 0.0341 42146TIP3 H183012 4.636 6.091 2.413 1.4507 2.0230 0.3249 42146TIP3 H283013 4.511 6.077 2.497 0.9255 -1.1352 -0.8335 42147TIP3 OH283014 3.634 4.978 11.647 -0.6429 -0.0488 0.5521 42147TIP3 H183015 3.662 5.069 11.650 0.5834 -0.2679 -1.8642 42147TIP3 H283016 3.539 4.981 11.652 -0.6854 1.4636 -0.6136 42148TIP3 OH283017 8.173 10.013 11.765 0.2925 -0.3091 -0.2879 42148TIP3 H183018 8.106 10.070 11.727 2.1518 3.3135 1.3908 42148TIP3 H283019 8.139 9.992 11.852 -0.4784 -2.0655 -0.9757 42149TIP3 OH283020 10.657 9.051 8.772 0.4799 -0.0406 -0.3029 42149TIP3 H183021 10.711 9.130 8.763 0.5694 -0.3238 -3.3313 42149TIP3 H283022 10.573 9.075 8.733 0.1376 -1.1041 -0.2422 42150TIP3 OH283023 10.131 11.151 10.461 0.5489 -0.1718 -0.5021 42150TIP3 H183024 10.096 11.065 10.436 0.7717 -0.4215 0.0304 42150TIP3 H283025 10.112 11.207 10.386 1.1009 -0.8821 -1.1930 42151TIP3 OH283026 5.026 9.606 9.632 0.4344 -0.5023 0.7403 42151TIP3 H183027 4.974 9.631 9.556 0.5407 -0.0811 0.8013 42151TIP3 H283028 5.099 9.668 9.633 1.1470 -1.3193 0.4419 42152TIP3 OH283029 3.058 7.836 10.820 -0.4215 -0.4178 -0.7915 42152TIP3 H183030 2.996 7.771 10.853 -1.0750 0.0153 -1.1288 42152TIP3 H283031 3.143 7.794 10.825 -0.5979 -0.6481 0.7007 42153TIP3 OH283032 11.341 5.245 3.976 0.4823 -0.1537 -0.4415 42153TIP3 H183033 11.337 5.248 3.881 0.0487 -1.2343 -0.4690 42153TIP3 H283034 11.405 5.176 3.996 2.0136 1.3139 0.0776 42154TIP3 OH283035 11.684 10.325 0.588 -0.6607 -0.2147 0.4862 42154TIP3 H183036 11.628 10.399 0.562 2.1086 1.6777 -0.5965 42154TIP3 H283037 11.656 10.253 0.531 -0.4529 1.3880 -1.8028 42155TIP3 OH283038 1.190 2.975 8.366 0.8432 -0.1895 -0.4501 42155TIP3 H183039 1.221 3.051 8.318 0.1848 0.8786 0.7561 42155TIP3 H283040 1.105 2.954 8.327 0.6246 0.2467 -0.2109 42156TIP3 OH283041 2.466 10.011 3.841 0.0221 0.3284 -0.3512 42156TIP3 H183042 2.437 10.101 3.827 0.9880 1.0683 1.9636 42156TIP3 H283043 2.523 9.992 3.767 1.9538 2.6108 0.4523 42157TIP3 OH283044 11.261 10.392 3.770 -0.7993 -0.0521 -0.3137 42157TIP3 H183045 11.331 10.332 3.795 0.1087 0.8037 -0.7480 42157TIP3 H283046 11.195 10.382 3.839 -0.1342 -0.6795 0.2443 42158TIP3 OH283047 4.283 -0.019 12.900 -0.1028 0.0183 -0.2450 42158TIP3 H183048 4.311 0.071 12.916 2.1382 -0.8395 1.1875 42158TIP3 H283049 4.233 -0.042 12.979 -0.5090 -0.0609 -0.5242 42159TIP3 OH283050 -0.018 0.085 3.360 0.0071 -0.2892 0.3892 42159TIP3 H183051 0.012 0.087 3.269 1.8462 1.0697 0.9566 42159TIP3 H283052 0.007 -0.002 3.392 1.5995 0.0673 0.2362 42160TIP3 OH283053 2.904 6.600 0.857 0.6156 -0.0907 -0.2211 42160TIP3 H183054 2.855 6.588 0.939 2.0120 -4.1185 0.2404 42160TIP3 H283055 2.891 6.692 0.835 -3.3246 0.1754 2.2205 42161TIP3 OH283056 11.552 0.494 4.811 -0.1122 0.7134 0.1867 42161TIP3 H183057 11.460 0.469 4.814 0.2189 -0.7473 -0.7020 42161TIP3 H283058 11.557 0.561 4.743 -0.3207 -0.3125 -0.8768 42162TIP3 OH283059 8.693 2.027 3.261 0.4300 -0.2933 0.0793 42162TIP3 H183060 8.786 2.024 3.241 0.6554 -1.0534 1.1819 42162TIP3 H283061 8.682 2.106 3.313 0.0141 1.1159 -1.9872 42163TIP3 OH283062 11.402 9.583 0.836 0.6444 0.0574 0.0627 42163TIP3 H183063 11.433 9.645 0.901 1.1597 0.2982 -0.4120 42163TIP3 H283064 11.307 9.580 0.849 0.7996 -0.3296 1.2011 42164TIP3 OH283065 2.830 10.067 1.800 0.0281 0.0174 0.0669 42164TIP3 H183066 2.817 9.973 1.796 2.4147 -0.3863 0.3712 42164TIP3 H283067 2.887 10.080 1.875 -0.6003 1.7723 0.2850 42165TIP3 OH283068 5.915 3.695 1.970 0.9239 -0.3155 -0.1488 42165TIP3 H183069 5.883 3.625 1.912 0.0262 0.3422 -0.4683 42165TIP3 H283070 5.976 3.745 1.916 0.5422 -0.0625 -0.3585 42166TIP3 OH283071 7.204 8.140 8.205 0.1479 0.6334 0.1421 42166TIP3 H183072 7.199 8.234 8.220 1.6476 0.8143 -0.3282 42166TIP3 H283073 7.224 8.103 8.291 0.2584 0.8188 0.1973 42167TIP3 OH283074 1.949 2.289 0.875 -0.3358 -0.1971 -0.3174 42167TIP3 H183075 1.944 2.348 0.950 -0.6804 -0.0961 -0.4189 42167TIP3 H283076 1.865 2.298 0.831 -1.0016 -1.9179 0.5190 42168TIP3 OH283077 9.892 8.691 4.167 -0.0398 0.0892 -0.6519 42168TIP3 H183078 9.967 8.694 4.107 0.7317 -1.4489 0.1584 42168TIP3 H283079 9.914 8.753 4.236 -2.0167 3.7477 -2.9676 42169TIP3 OH283080 6.836 10.346 10.026 0.1892 -0.2567 -0.4165 42169TIP3 H183081 6.829 10.439 10.002 -0.0137 0.0412 0.7069 42169TIP3 H283082 6.788 10.300 9.958 -0.3959 0.5418 -0.5650 42170TIP3 OH283083 4.627 11.335 10.114 -0.1366 -0.0600 -0.1236 42170TIP3 H183084 4.549 11.297 10.074 -0.8493 -0.0792 1.2306 42170TIP3 H283085 4.631 11.424 10.077 -2.3885 0.9327 1.7607 42171TIP3 OH283086 8.993 3.720 2.735 0.3556 0.0191 0.2654 42171TIP3 H183087 9.029 3.647 2.684 0.4942 0.0568 0.3097 42171TIP3 H283088 9.054 3.792 2.720 0.0033 0.2432 -0.1009 42172TIP3 OH283089 9.446 4.733 9.512 0.3507 -0.0806 -0.3154 42172TIP3 H183090 9.473 4.687 9.433 -2.4096 -1.3396 -0.6467 42172TIP3 H283091 9.398 4.809 9.481 -3.8133 -2.3637 -0.1767 42173TIP3 OH283092 4.661 3.391 1.945 -0.3664 -0.5529 -0.6288 42173TIP3 H183093 4.589 3.330 1.962 -1.2096 0.8485 1.2678 42173TIP3 H283094 4.618 3.474 1.922 0.7327 -0.4220 -2.3545 42174TIP3 OH283095 6.666 10.490 8.883 0.1315 -0.2463 0.0682 42174TIP3 H183096 6.608 10.483 8.807 -0.0125 0.6622 0.0791 42174TIP3 H283097 6.729 10.419 8.872 -0.6093 -0.8674 -0.2646 42175TIP3 OH283098 0.814 3.524 3.228 -0.0675 -0.1858 0.2686 42175TIP3 H183099 0.818 3.474 3.146 0.2569 -0.5167 0.4807 42175TIP3 H283100 0.871 3.475 3.288 2.2805 1.7577 -0.2357 42176TIP3 OH283101 8.389 1.057 10.382 -0.3178 -0.1066 -0.3733 42176TIP3 H183102 8.351 1.088 10.300 -0.1336 -0.6447 -0.6609 42176TIP3 H283103 8.470 1.013 10.357 -0.7780 -1.1831 -0.0078 42177TIP3 OH283104 10.292 11.486 8.767 -0.0180 -0.3463 0.0271 42177TIP3 H183105 10.310 11.537 8.846 1.3563 0.2203 -0.6206 42177TIP3 H283106 10.236 11.543 8.714 0.2158 -0.1503 -0.0094 42178TIP3 OH283107 4.736 6.457 12.685 0.0862 0.3094 -0.0660 42178TIP3 H183108 4.702 6.414 12.607 0.9284 -1.0446 0.2715 42178TIP3 H283109 4.824 6.486 12.659 0.6356 -0.7534 0.5618 42179TIP3 OH283110 10.311 1.925 8.771 0.2234 0.4928 -0.4929 42179TIP3 H183111 10.393 1.911 8.819 -0.4022 2.3712 1.2631 42179TIP3 H283112 10.270 1.839 8.768 2.2404 -0.5312 -1.5181 42180TIP3 OH283113 5.716 9.400 1.424 0.1965 0.1797 -0.1200 42180TIP3 H183114 5.754 9.433 1.343 0.3001 0.4168 0.0254 42180TIP3 H283115 5.625 9.380 1.401 -0.0303 1.1077 -0.0673 42181TIP3 OH283116 2.711 4.368 1.010 -0.0134 -0.8407 0.6087 42181TIP3 H183117 2.700 4.391 1.102 0.2616 -1.3021 0.7579 42181TIP3 H283118 2.672 4.441 0.962 0.7921 -0.0802 1.0802 42182TIP3 OH283119 1.476 6.071 10.310 -1.0219 0.2202 0.6599 42182TIP3 H183120 1.527 6.059 10.390 -0.8832 0.8655 0.6701 42182TIP3 H283121 1.493 5.991 10.259 -0.6388 0.0737 1.0106 42183TIP3 OH283122 1.211 1.677 11.223 0.1000 0.5370 -0.3865 42183TIP3 H183123 1.254 1.716 11.300 0.1396 0.0242 -0.1423 42183TIP3 H283124 1.141 1.624 11.260 0.8311 -0.6388 -0.6187 42184TIP3 OH283125 11.381 4.006 3.850 -0.0966 0.5380 -0.2018 42184TIP3 H183126 11.291 3.976 3.838 -0.6632 2.1649 -0.2972 42184TIP3 H283127 11.401 3.988 3.942 -0.0978 -0.8430 -0.4498 42185TIP3 OH283128 11.822 11.171 9.674 -0.0998 0.3607 0.4853 42185TIP3 H183129 11.890 11.183 9.741 -0.2604 -0.1882 0.7573 42185TIP3 H283130 11.751 11.126 9.720 0.3774 -1.3514 -0.3739 42186TIP3 OH283131 8.997 1.523 1.264 0.6198 -0.3938 -0.4518 42186TIP3 H183132 9.036 1.541 1.349 -1.9612 0.0149 0.7632 42186TIP3 H283133 9.037 1.586 1.205 -0.0000 1.7149 1.2616 42187TIP3 OH283134 9.231 3.477 2.425 -0.2928 0.1510 0.2254 42187TIP3 H183135 9.311 3.505 2.382 -0.5243 -1.0073 -1.0402 42187TIP3 H283136 9.246 3.385 2.447 -0.6296 0.3940 1.6059 42188TIP3 OH283137 0.720 8.698 9.356 -0.4596 0.0252 0.0921 42188TIP3 H183138 0.738 8.605 9.371 -0.1731 0.1157 0.3488 42188TIP3 H283139 0.693 8.703 9.265 -1.2521 -0.4160 0.2925 42189TIP3 OH283140 4.961 3.747 0.339 0.2567 -0.0340 0.1195 42189TIP3 H183141 4.898 3.703 0.396 0.2802 -1.4421 -0.8926 42189TIP3 H283142 5.044 3.739 0.385 0.0994 -0.2133 0.3765 42190TIP3 OH283143 6.460 4.599 12.469 0.4183 0.0920 -0.0904 42190TIP3 H183144 6.447 4.574 12.377 -0.0282 1.3227 -0.3695 42190TIP3 H283145 6.373 4.598 12.507 0.3843 1.2075 -0.1128 42191TIP3 OH283146 5.535 10.923 0.983 0.4344 -0.3051 -0.7400 42191TIP3 H183147 5.560 10.870 0.907 0.6040 -0.9805 -0.2222 42191TIP3 H283148 5.456 10.969 0.955 -1.1995 -2.7149 -0.4223 42192TIP3 OH283149 0.973 3.934 0.887 0.8957 -0.1053 0.0367 42192TIP3 H183150 0.992 4.008 0.944 1.6761 0.0620 -0.4221 42192TIP3 H283151 0.933 3.973 0.809 0.4710 -0.2600 0.1760 42193TIP3 OH283152 1.219 0.922 1.739 0.1007 0.5122 0.0155 42193TIP3 H183153 1.196 0.829 1.735 1.3336 0.1521 0.6135 42193TIP3 H283154 1.314 0.924 1.724 -0.0743 1.7865 -1.0795 42194TIP3 OH283155 2.318 4.826 10.637 0.6871 -0.4585 0.6973 42194TIP3 H183156 2.301 4.872 10.719 0.7021 1.8912 -0.5382 42194TIP3 H283157 2.250 4.856 10.577 1.4162 -1.1233 -0.5151 42195TIP3 OH283158 3.497 8.717 0.087 -0.1358 -0.8273 -0.6230 42195TIP3 H183159 3.551 8.666 0.026 1.8143 1.3601 -0.8778 42195TIP3 H283160 3.504 8.807 0.055 -0.7380 0.0902 1.6352 42196TIP3 OH283161 4.659 9.879 12.353 -0.1088 0.2863 -0.2991 42196TIP3 H183162 4.626 9.937 12.284 1.4647 0.2417 -1.1514 42196TIP3 H283163 4.593 9.883 12.422 -0.6785 2.0682 -0.8874 42197TIP3 OH283164 9.912 1.270 2.273 0.4356 -0.1058 0.0452 42197TIP3 H183165 9.819 1.289 2.265 0.7065 0.3938 -2.7326 42197TIP3 H283166 9.918 1.174 2.273 -0.2024 -0.3316 3.8772 42198TIP3 OH283167 2.293 10.603 2.698 0.2276 0.2882 -0.4187 42198TIP3 H183168 2.247 10.611 2.782 1.4863 0.5290 0.2663 42198TIP3 H283169 2.228 10.632 2.633 -0.4359 1.0804 0.5583 42199TIP3 OH283170 6.572 0.417 10.441 0.1132 -0.2869 -0.2241 42199TIP3 H183171 6.647 0.392 10.387 1.4609 -1.4528 2.0202 42199TIP3 H283172 6.610 0.474 10.509 -1.1211 -0.4780 0.6628 42200TIP3 OH283173 11.360 10.514 11.137 0.7727 -0.0096 0.5272 42200TIP3 H183174 11.322 10.503 11.224 -0.0867 1.9188 0.4471 42200TIP3 H283175 11.439 10.566 11.152 0.4282 0.6423 0.1308 42201TIP3 OH283176 2.966 7.151 12.291 -0.2331 -0.1322 -0.0828 42201TIP3 H183177 2.914 7.071 12.279 0.1146 -0.1448 -1.7959 42201TIP3 H283178 3.030 7.149 12.220 -0.7013 2.0404 -0.6538 42202TIP3 OH283179 10.976 1.607 12.571 -0.5596 0.0834 -0.0629 42202TIP3 H183180 11.011 1.525 12.604 0.0592 0.5903 0.5536 42202TIP3 H283181 10.882 1.601 12.587 -0.3379 0.1158 1.3682 42203TIP3 OH283182 5.120 4.595 11.357 0.0749 0.2065 -0.4723 42203TIP3 H183183 5.036 4.549 11.359 -0.1851 0.6800 1.6222 42203TIP3 H283184 5.180 4.538 11.405 0.2872 1.0466 0.2861 42204TIP3 OH283185 0.604 4.541 0.052 0.7016 -0.0874 0.5295 42204TIP3 H183186 0.560 4.515 0.133 1.2260 0.7602 1.1057 42204TIP3 H283187 0.534 4.564 -0.008 0.2967 -0.9627 0.6472 42205TIP3 OH283188 11.433 1.920 0.767 0.0500 -0.7032 0.0020 42205TIP3 H183189 11.432 2.006 0.809 -0.4593 -1.1888 1.0330 42205TIP3 H283190 11.349 1.881 0.790 0.0469 -1.2726 -0.9136 42206TIP3 OH283191 11.538 10.934 4.758 1.0704 -0.2833 -0.5716 42206TIP3 H183192 11.541 10.843 4.788 0.1070 0.0439 0.5879 42206TIP3 H283193 11.604 10.979 4.810 1.8432 -0.3902 -1.4453 42207TIP3 OH283194 2.199 7.645 3.987 -0.2240 -0.3836 -0.2372 42207TIP3 H183195 2.188 7.631 3.893 -1.1916 -1.4500 0.0203 42207TIP3 H283196 2.270 7.586 4.012 -0.6470 -0.8448 -0.1205 42208TIP3 OH283197 11.806 0.228 3.582 -0.7033 -0.4717 -0.2312 42208TIP3 H183198 11.847 0.195 3.502 0.6210 0.3860 0.0555 42208TIP3 H283199 11.844 0.315 3.593 -3.4258 0.8618 -0.5131 42209TIP3 OH283200 7.844 0.190 0.759 -0.1036 0.1746 0.3977 42209TIP3 H183201 7.909 0.239 0.708 -2.1506 0.8828 -1.6726 42209TIP3 H283202 7.819 0.117 0.702 0.8345 -1.7879 2.3121 42210TIP3 OH283203 11.080 3.003 10.550 0.6368 0.0523 0.0861 42210TIP3 H183204 11.030 3.082 10.569 -0.5366 -0.1135 -2.0545 42210TIP3 H283205 11.147 3.000 10.618 -0.6765 1.6679 1.5209 42211TIP3 OH283206 3.942 10.344 12.387 0.7387 -0.0022 0.5074 42211TIP3 H183207 3.941 10.296 12.469 1.2764 -0.8724 0.0181 42211TIP3 H283208 3.866 10.402 12.392 -0.9261 -2.0601 0.4277 42212TIP3 OH283209 5.404 10.225 12.471 -0.1397 0.3686 0.3877 42212TIP3 H183210 5.324 10.254 12.515 -1.4187 0.6825 -1.9610 42212TIP3 H283211 5.475 10.259 12.525 -1.5470 -0.0466 2.6479 42213TIP3 OH283212 10.539 10.776 12.684 -0.2102 -0.6350 -0.6496 42213TIP3 H183213 10.590 10.695 12.690 -0.3485 -0.7340 -0.8027 42213TIP3 H283214 10.451 10.747 12.661 -0.4345 -0.4977 0.0313 42214TIP3 OH283215 2.154 9.871 1.927 0.3072 0.1831 -0.0349 42214TIP3 H183216 2.245 9.855 1.949 0.4458 -1.0983 -1.3459 42214TIP3 H283217 2.108 9.870 2.011 1.3355 -0.3146 0.5391 42215TIP3 OH283218 6.060 3.553 11.104 0.3081 0.1391 -0.0253 42215TIP3 H183219 6.000 3.492 11.062 1.6667 0.3553 -2.4793 42215TIP3 H283220 6.147 3.520 11.081 1.0969 1.3524 1.0915 42216TIP3 OH283221 0.666 5.931 11.690 -0.1205 -0.3403 0.1721 42216TIP3 H183222 0.581 5.895 11.716 -0.9397 1.2342 -0.2054 42216TIP3 H283223 0.712 5.858 11.650 -2.9722 -0.3756 -3.6303 42217TIP3 OH283224 9.118 3.753 8.294 0.1965 -0.1794 -0.2174 42217TIP3 H183225 9.070 3.798 8.225 -2.7373 -1.0970 1.0856 42217TIP3 H283226 9.151 3.674 8.253 -1.0346 -0.4405 -0.7489 42218TIP3 OH283227 0.576 11.100 12.804 0.5918 -0.1481 -0.3789 42218TIP3 H183228 0.648 11.132 12.749 1.5150 -1.4209 0.0302 42218TIP3 H283229 0.564 11.170 12.869 1.1707 0.2758 -0.7086 42219TIP3 OH283230 6.128 4.992 10.784 -0.0902 -0.1560 -0.2656 42219TIP3 H183231 6.216 4.960 10.803 -0.1358 0.7322 1.7356 42219TIP3 H283232 6.070 4.934 10.833 -0.3335 1.2983 1.2899 42220TIP3 OH283233 11.680 11.315 2.678 0.3676 -0.5790 -0.4527 42220TIP3 H183234 11.744 11.361 2.733 -0.0173 -0.4198 -0.1353 42220TIP3 H283235 11.606 11.374 2.672 0.9771 0.0496 -2.3852 42221TIP3 OH283236 11.668 11.475 10.040 -0.3234 -0.1564 0.4296 42221TIP3 H183237 11.581 11.459 10.076 -1.1864 0.3541 -1.3215 42221TIP3 H283238 11.652 11.527 9.961 1.7169 1.6619 1.1084 42222TIP3 OH283239 2.540 3.612 4.973 0.6682 0.2462 -0.2880 42222TIP3 H183240 2.632 3.623 4.948 0.7210 0.9631 0.1906 42222TIP3 H283241 2.516 3.526 4.938 1.6910 -0.2072 0.0799 42223TIP3 OH283242 6.346 5.208 2.924 -0.0156 0.0898 -0.1998 42223TIP3 H183243 6.337 5.158 2.842 1.9797 0.9641 -1.0124 42223TIP3 H283244 6.265 5.190 2.971 -1.8516 0.5244 -2.9093 42224TIP3 OH283245 1.541 5.799 11.777 0.6430 0.3448 0.1046 42224TIP3 H183246 1.495 5.875 11.813 0.4564 1.2451 -1.8637 42224TIP3 H283247 1.524 5.804 11.683 0.6606 -2.1457 -0.0885 42225TIP3 OH283248 0.366 10.340 10.548 -0.2779 -0.3724 0.2503 42225TIP3 H183249 0.385 10.431 10.522 -0.7314 -0.4154 -0.2337 42225TIP3 H283250 0.336 10.347 10.639 -0.1575 -0.0573 0.2676 42226TIP3 OH283251 5.841 1.034 8.665 -0.5680 -0.3547 -0.0463 42226TIP3 H183252 5.882 1.109 8.707 -1.0681 0.6242 -1.2575 42226TIP3 H283253 5.781 0.999 8.731 -2.6572 2.2197 -0.4471 42227TIP3 OH283254 7.795 11.679 11.440 -0.0737 -0.2094 -0.8224 42227TIP3 H183255 7.815 11.601 11.492 0.6443 1.3616 1.4167 42227TIP3 H283256 7.712 11.710 11.475 1.7732 2.4829 1.6072 42228TIP3 OH283257 8.840 9.553 8.866 -0.1151 0.2147 0.8980 42228TIP3 H183258 8.871 9.637 8.835 -1.1036 0.3319 0.2062 42228TIP3 H283259 8.918 9.512 8.905 0.9926 0.3691 -1.0403 42229TIP3 OH283260 2.092 6.366 11.724 -0.0571 -0.5228 0.0128 42229TIP3 H183261 2.123 6.436 11.782 0.4054 -0.0623 -0.7733 42229TIP3 H283262 2.065 6.296 11.783 -1.0676 0.5307 0.8398 42230TIP3 OH283263 0.457 7.804 8.119 0.0415 -0.2633 -0.5001 42230TIP3 H183264 0.368 7.770 8.119 0.4603 -1.3963 -0.1299 42230TIP3 H283265 0.476 7.821 8.211 0.3575 -0.4534 -0.5273 42231TIP3 OH283266 4.854 7.015 9.377 0.1039 -0.0840 0.6516 42231TIP3 H183267 4.763 7.043 9.377 0.1533 0.1158 -0.1883 42231TIP3 H283268 4.854 6.929 9.336 0.4728 0.6288 -0.9140 42232TIP3 OH283269 2.675 4.584 11.364 -0.1245 0.3947 -0.1983 42232TIP3 H183270 2.717 4.667 11.387 -0.3370 0.3381 0.4003 42232TIP3 H283271 2.727 4.550 11.291 -0.3327 1.2981 -0.7821 42233TIP3 OH283272 6.207 1.321 11.369 -0.0258 0.3957 0.2998 42233TIP3 H183273 6.293 1.360 11.356 -0.5592 1.3960 -0.2880 42233TIP3 H283274 6.166 1.375 11.437 -0.7254 0.8100 -0.4381 42234TIP3 OH283275 10.329 7.808 9.798 -0.5377 0.1435 -0.5548 42234TIP3 H183276 10.263 7.858 9.750 -1.2851 -0.4874 -0.2079 42234TIP3 H283277 10.361 7.744 9.735 0.2449 0.8781 -0.9260 42235TIP3 OH283278 2.678 10.955 2.256 -0.1678 0.5059 -0.3715 42235TIP3 H183279 2.685 10.861 2.242 1.0398 0.6970 -1.2597 42235TIP3 H283280 2.764 10.989 2.231 -0.4315 1.7917 0.3806 42236TIP3 OH283281 10.965 0.188 12.475 0.6723 0.2598 0.1997 42236TIP3 H183282 10.964 0.167 12.381 2.2520 0.5926 0.0706 42236TIP3 H283283 10.875 0.213 12.495 -0.2596 -2.0803 -0.6748 42237TIP3 OH283284 8.589 6.905 8.923 -0.1168 -0.3557 -0.4661 42237TIP3 H183285 8.651 6.911 8.996 -0.2525 0.0274 -0.3797 42237TIP3 H283286 8.558 6.814 8.925 0.9804 -0.7537 -0.9630 42238TIP3 OH283287 3.963 1.298 11.114 0.4189 -0.4637 -0.3642 42238TIP3 H183288 3.915 1.377 11.136 0.3780 -0.9985 1.6326 42238TIP3 H283289 4.038 1.298 11.173 -0.1571 -2.4071 0.4575 42239TIP3 OH283290 8.463 5.922 3.371 0.1956 -0.1687 -0.7640 42239TIP3 H183291 8.547 5.909 3.328 0.1761 -0.5866 -0.6823 42239TIP3 H283292 8.424 5.998 3.326 0.2656 -0.4714 -1.3436 42240TIP3 OH283293 0.103 4.366 12.001 0.0358 -0.0754 -0.0761 42240TIP3 H183294 0.177 4.401 12.049 0.1136 1.9689 -1.5613 42240TIP3 H283295 0.074 4.291 12.053 1.6251 0.5238 1.7904 42241TIP3 OH283296 2.049 10.937 8.592 -0.0825 -0.0884 -0.7107 42241TIP3 H183297 2.115 10.885 8.639 -0.3842 -0.3667 -0.5980 42241TIP3 H283298 2.019 10.881 8.521 -1.6851 -0.7679 0.4426 42242TIP3 OH283299 10.308 6.290 2.734 -0.3025 -0.2357 0.2369 42242TIP3 H183300 10.381 6.231 2.713 0.5358 0.8086 0.1004 42242TIP3 H283301 10.341 6.345 2.805 -0.8306 0.4682 -0.0436 42243TIP3 OH283302 1.916 2.931 3.436 -0.4783 -0.6381 -0.1450 42243TIP3 H183303 1.823 2.937 3.414 -0.5017 2.7481 0.3638 42243TIP3 H283304 1.959 2.992 3.376 1.5869 -2.6355 -0.8321 42244TIP3 OH283305 4.318 6.379 10.268 -0.5474 -0.0523 0.3894 42244TIP3 H183306 4.355 6.467 10.276 -2.6933 0.6942 4.0012 42244TIP3 H283307 4.251 6.388 10.200 0.0019 0.7533 -0.0788 42245TIP3 OH283308 7.437 0.723 1.587 -0.0140 0.2537 -0.1072 42245TIP3 H183309 7.392 0.713 1.503 -0.6464 0.0941 0.2376 42245TIP3 H283310 7.374 0.690 1.651 0.2595 0.8516 0.4809 42246TIP3 OH283311 4.765 4.686 9.696 0.6219 -0.1472 0.0951 42246TIP3 H183312 4.781 4.777 9.673 1.4732 -0.2510 0.2612 42246TIP3 H283313 4.803 4.676 9.784 -0.3984 -0.3903 0.5293 42247TIP3 OH283314 8.480 1.046 2.406 -0.2371 -0.4027 -0.3762 42247TIP3 H183315 8.445 1.107 2.471 -0.1572 0.0402 -0.7414 42247TIP3 H283316 8.432 1.066 2.326 -2.4532 -2.9045 0.1761 42248TIP3 OH283317 6.924 3.411 2.566 -0.1155 0.1758 0.3079 42248TIP3 H183318 6.955 3.321 2.556 -1.0702 -0.1199 -0.1255 42248TIP3 H283319 6.949 3.455 2.484 -2.3289 -0.5393 -0.8257 42249TIP3 OH283320 11.389 8.650 10.726 0.1593 -0.0803 0.2728 42249TIP3 H183321 11.345 8.723 10.683 -1.8108 -1.3276 0.0242 42249TIP3 H283322 11.348 8.572 10.688 2.1884 -1.3353 0.5216 42250TIP3 OH283323 2.451 1.762 8.919 0.3335 -0.3472 0.1105 42250TIP3 H183324 2.400 1.710 8.981 -0.8360 1.2182 0.5555 42250TIP3 H283325 2.538 1.723 8.920 0.1108 -0.9023 2.1016 42251TIP3 OH283326 5.172 9.245 11.925 -0.0597 -0.2073 0.0118 42251TIP3 H183327 5.156 9.263 12.018 0.0716 0.6129 -0.1205 42251TIP3 H283328 5.086 9.255 11.883 -0.0578 -0.2538 -0.0031 42252TIP3 OH283329 0.420 10.603 0.917 -0.0183 0.5623 -0.2466 42252TIP3 H183330 0.485 10.533 0.918 -0.0876 0.5004 -0.1373 42252TIP3 H283331 0.336 10.559 0.932 -0.1009 0.6283 -0.5158 42253TIP3 OH283332 7.262 7.304 10.038 -0.1051 -0.5800 0.4790 42253TIP3 H183333 7.218 7.220 10.031 1.5162 -1.3363 -2.2310 42253TIP3 H283334 7.193 7.369 10.024 -1.1383 -1.4916 1.2401 42254TIP3 OH283335 8.646 11.735 10.574 -0.4249 0.0255 -0.1630 42254TIP3 H183336 8.631 11.643 10.591 0.1874 -0.4181 -1.8421 42254TIP3 H283337 8.561 11.777 10.587 -0.3654 -0.4397 2.2892 42255TIP3 OH283338 1.983 4.975 0.460 0.1462 0.7303 -0.2876 42255TIP3 H183339 1.973 5.010 0.548 -0.4746 -0.2590 0.0609 42255TIP3 H283340 2.075 4.949 0.454 0.6952 2.5993 -0.6560 42256TIP3 OH283341 10.905 7.563 1.639 0.3082 -0.0628 0.3455 42256TIP3 H183342 10.874 7.479 1.673 0.2978 0.2911 1.2396 42256TIP3 H283343 11.000 7.558 1.643 0.2992 0.2228 1.0628 42257TIP3 OH283344 8.731 0.988 12.693 -0.1721 -0.0122 0.7892 42257TIP3 H183345 8.684 1.005 12.775 -0.5462 -0.4735 0.6818 42257TIP3 H283346 8.677 1.029 12.626 0.2025 0.4775 0.7837 42258TIP3 OH283347 4.317 8.125 12.765 -0.1929 -0.1209 -0.1797 42258TIP3 H183348 4.254 8.111 12.695 1.3602 -3.0188 -1.1996 42258TIP3 H283349 4.267 8.112 12.845 -1.2471 -0.6881 -0.9070 42259TIP3 OH283350 1.141 1.218 4.367 0.6627 0.1256 -0.0881 42259TIP3 H183351 1.114 1.191 4.454 0.2155 0.3485 -0.1559 42259TIP3 H283352 1.234 1.238 4.376 0.9520 -1.1529 0.0230 42260TIP3 OH283353 9.210 11.743 12.178 -0.9670 -0.2965 0.2884 42260TIP3 H183354 9.118 11.745 12.204 -0.8292 0.2789 0.7523 42260TIP3 H283355 9.221 11.818 12.119 -0.7741 -0.2975 0.3206 42261TIP3 OH283356 9.653 8.650 9.307 0.0939 0.8456 0.7517 42261TIP3 H183357 9.738 8.607 9.300 0.5998 2.0362 -2.4822 42261TIP3 H283358 9.658 8.702 9.387 3.0481 2.0287 -0.0762 42262TIP3 OH283359 5.206 1.301 0.676 -0.8139 0.0676 0.3067 42262TIP3 H183360 5.224 1.215 0.713 -1.5971 -1.3270 -2.2598 42262TIP3 H283361 5.191 1.284 0.583 -2.7436 2.7544 0.0007 42263TIP3 OH283362 0.300 10.423 10.168 0.1146 -0.0261 -0.2222 42263TIP3 H183363 0.269 10.369 10.095 -0.4792 2.0978 -1.6414 42263TIP3 H283364 0.222 10.469 10.199 0.5171 -0.2760 1.2503 42264TIP3 OH283365 0.264 11.681 3.342 0.0333 -0.8196 -0.5532 42264TIP3 H183366 0.226 11.616 3.282 0.6670 -0.5343 -1.2768 42264TIP3 H283367 0.278 11.758 3.288 0.3955 -0.4730 0.0237 42265TIP3 OH283368 8.223 8.726 8.970 0.2873 -0.0328 -0.0744 42265TIP3 H183369 8.269 8.701 8.890 4.0074 -0.6905 2.0423 42265TIP3 H283370 8.215 8.644 9.020 -1.1755 0.5056 0.6520 42266TIP3 OH283371 11.839 0.939 11.004 -0.2943 0.3941 0.2748 42266TIP3 H183372 11.763 0.948 10.946 -1.6070 0.9911 1.9813 42266TIP3 H283373 11.880 1.026 11.003 -0.6411 0.5671 0.6357 42267TIP3 OH283374 1.776 9.181 3.820 0.0711 0.1313 0.3074 42267TIP3 H183375 1.692 9.205 3.782 1.2038 -0.7845 -3.2033 42267TIP3 H283376 1.771 9.086 3.831 0.7739 -0.0144 -0.4789 42268TIP3 OH283377 3.320 7.581 2.283 0.2253 0.0934 -0.0304 42268TIP3 H183378 3.256 7.623 2.340 1.6929 1.3969 0.7251 42268TIP3 H283379 3.320 7.634 2.203 0.0679 -0.1481 -0.1909 42269TIP3 OH283380 -0.035 1.649 9.331 0.1662 0.4312 0.2567 42269TIP3 H183381 0.018 1.618 9.405 0.0806 -2.2912 -0.7144 42269TIP3 H283382 0.024 1.642 9.256 -1.2987 -2.1346 -0.7577 42270TIP3 OH283383 4.167 9.092 11.353 0.5935 -0.1262 0.6241 42270TIP3 H183384 4.216 9.173 11.349 -0.0614 0.4256 2.7370 42270TIP3 H283385 4.129 9.090 11.441 -0.3559 -2.1635 0.2427 42271TIP3 OH283386 6.708 1.365 1.377 -0.0876 0.1981 0.0719 42271TIP3 H183387 6.631 1.330 1.334 0.1902 0.5344 -0.7109 42271TIP3 H283388 6.775 1.367 1.309 0.4247 0.5119 0.5786 42272TIP3 OH283389 4.354 1.577 4.525 0.2874 -0.5574 0.1908 42272TIP3 H183390 4.341 1.671 4.518 -0.0900 -0.5286 1.1368 42272TIP3 H283391 4.419 1.567 4.595 -0.6676 -1.0389 1.0396 42273TIP3 OH283392 11.659 0.486 10.079 0.6034 0.3761 0.1369 42273TIP3 H183393 11.737 0.438 10.053 0.7511 1.6568 -2.0517 42273TIP3 H283394 11.685 0.534 10.158 1.0029 -1.6223 1.2691 42274TIP3 OH283395 6.809 3.297 12.753 -0.1368 -0.7855 0.2783 42274TIP3 H183396 6.800 3.357 12.827 -3.5765 0.6279 -1.1001 42274TIP3 H283397 6.820 3.353 12.677 2.2165 -2.1832 -0.5230 42275TIP3 OH283398 10.139 8.446 5.267 -0.2086 0.6723 0.0796 42275TIP3 H183399 10.080 8.406 5.204 -1.8870 -1.2743 2.6813 42275TIP3 H283400 10.115 8.539 5.266 -1.5718 0.3416 -0.7052 42276TIP3 OH283401 9.932 1.009 12.292 0.3743 0.0993 0.2060 42276TIP3 H183402 9.996 0.976 12.229 0.9566 -0.4907 1.0908 42276TIP3 H283403 9.962 0.976 12.377 -0.4227 0.8402 0.7942 42277TIP3 OH283404 7.615 1.370 11.519 0.6177 0.2272 0.3502 42277TIP3 H183405 7.615 1.292 11.464 -1.0121 -0.3435 1.1086 42277TIP3 H283406 7.673 1.349 11.592 -0.3916 -0.5924 0.9413 42278TIP3 OH283407 6.530 2.374 7.827 0.2988 0.8900 -0.4779 42278TIP3 H183408 6.617 2.365 7.866 -0.0311 -0.3181 0.0314 42278TIP3 H283409 6.494 2.285 7.829 -0.3128 1.0666 -2.2032 42279TIP3 OH283410 8.158 5.473 8.512 0.1516 0.1895 -0.8978 42279TIP3 H183411 8.085 5.524 8.476 -0.3763 -0.4349 -0.7271 42279TIP3 H283412 8.117 5.408 8.568 0.8798 0.1602 -0.3860 42280TIP3 OH283413 1.260 1.759 3.096 0.3845 -0.0154 0.1046 42280TIP3 H183414 1.186 1.728 3.044 1.1285 -0.7580 -0.5509 42280TIP3 H283415 1.323 1.793 3.032 0.0706 1.8723 0.7403 42281TIP3 OH283416 11.260 11.742 2.698 0.3388 -0.1857 -0.1317 42281TIP3 H183417 11.296 11.653 2.705 1.6680 0.2847 -0.6500 42281TIP3 H283418 11.305 11.792 2.766 -0.5554 0.0600 0.2974 42282TIP3 OH283419 6.568 8.837 10.380 0.4539 -0.6970 0.2559 42282TIP3 H183420 6.611 8.869 10.460 -0.3288 1.2063 -0.0328 42282TIP3 H283421 6.636 8.839 10.313 1.4096 -3.2931 1.0042 42283TIP3 OH283422 0.419 0.181 2.130 -0.2232 -0.0786 -0.0698 42283TIP3 H183423 0.488 0.169 2.195 -1.2816 -2.6402 0.7004 42283TIP3 H283424 0.356 0.241 2.173 -0.7801 -1.5251 1.2369 42284TIP3 OH283425 0.812 8.760 2.662 0.1293 -0.0358 -0.1357 42284TIP3 H183426 0.814 8.854 2.677 1.5523 -0.1495 0.5139 42284TIP3 H283427 0.902 8.736 2.642 -0.7711 -0.6341 -4.6979 42285TIP3 OH283428 1.563 0.031 10.489 0.2219 -0.1454 0.1475 42285TIP3 H183429 1.647 -0.004 10.519 -0.8551 -1.7907 1.4973 42285TIP3 H283430 1.585 0.095 10.422 2.6585 1.1355 2.0372 42286TIP3 OH283431 2.375 7.823 11.718 -0.1467 0.4293 0.1965 42286TIP3 H183432 2.305 7.758 11.725 -0.5185 0.6738 -1.1039 42286TIP3 H283433 2.368 7.857 11.629 2.2226 -0.2266 -0.3115 42287TIP3 OH283434 10.023 8.093 1.660 0.5095 0.2555 0.0432 42287TIP3 H183435 10.002 8.073 1.569 1.0718 0.1026 -0.0571 42287TIP3 H283436 9.990 8.182 1.674 -2.0466 -0.6543 0.4873 42288TIP3 OH283437 2.633 4.067 0.128 -0.1164 0.4868 0.5596 42288TIP3 H183438 2.554 4.116 0.153 0.8370 2.5666 -0.2073 42288TIP3 H283439 2.649 4.093 0.037 0.6562 -1.0380 0.2321 42289TIP3 OH283440 9.186 0.525 9.687 -0.5494 0.1444 -0.0732 42289TIP3 H183441 9.204 0.486 9.602 -0.6249 0.2714 -0.1466 42289TIP3 H283442 9.103 0.487 9.715 -0.2758 -0.2873 0.1737 42290TIP3 OH283443 5.309 8.289 10.734 -0.0415 -0.3535 0.5067 42290TIP3 H183444 5.378 8.355 10.727 -0.0599 -0.2679 1.0598 42290TIP3 H283445 5.241 8.333 10.786 -0.8276 -0.1744 -0.6193 42291TIP3 OH283446 3.428 7.388 10.708 0.1918 0.0262 -0.7214 42291TIP3 H183447 3.351 7.337 10.733 0.9701 -0.2114 1.3842 42291TIP3 H283448 3.395 7.478 10.703 -0.4472 -0.2117 -1.0196 42292TIP3 OH283449 2.600 3.543 12.539 0.2652 0.1121 0.5005 42292TIP3 H183450 2.536 3.482 12.577 -0.2096 1.5119 2.0958 42292TIP3 H283451 2.551 3.592 12.474 0.2735 -0.2503 0.2209 42293TIP3 OH283452 9.583 2.349 12.793 -0.3036 -0.0873 0.3942 42293TIP3 H183453 9.515 2.404 12.832 -1.3504 -0.0095 -1.4421 42293TIP3 H283454 9.562 2.346 12.700 2.1155 -0.2327 -0.2185 42294TIP3 OH283455 1.482 2.978 1.618 -0.7905 -0.0539 0.4322 42294TIP3 H183456 1.455 2.886 1.617 -1.1545 0.0273 -2.2443 42294TIP3 H283457 1.427 3.018 1.686 -2.1787 -1.3771 0.1373 42295TIP3 OH283458 0.936 10.068 0.139 -0.0573 0.4737 0.4091 42295TIP3 H183459 0.927 10.133 0.209 -1.1069 0.7770 -0.0052 42295TIP3 H283460 0.906 10.112 0.060 -0.2231 -0.3263 0.0150 42296TIP3 OH283461 1.614 9.309 0.698 -0.4094 0.4805 -0.1415 42296TIP3 H183462 1.671 9.253 0.645 -1.2979 -1.0619 0.4610 42296TIP3 H283463 1.597 9.385 0.642 1.7157 0.7117 -0.5655 42297TIP3 OH283464 4.433 10.722 3.060 0.2852 0.0096 0.0679 42297TIP3 H183465 4.446 10.811 3.028 1.2309 -0.1753 -0.1057 42297TIP3 H283466 4.477 10.720 3.145 -0.0610 -0.1897 0.2430 42298TIP3 OH283467 2.331 10.321 9.572 -0.2534 -0.1297 -0.5498 42298TIP3 H183468 2.273 10.297 9.644 -0.2284 0.1502 -0.4331 42298TIP3 H283469 2.390 10.247 9.562 -1.9082 -1.3204 -2.0178 42299TIP3 OH283470 9.241 7.501 1.955 -0.0046 0.4866 -0.1809 42299TIP3 H183471 9.173 7.541 1.901 -0.2962 -0.1740 -0.2995 42299TIP3 H283472 9.319 7.503 1.899 -0.6424 -1.5729 -1.2480 42300TIP3 OH283473 9.100 9.629 10.400 -0.4510 0.2653 0.2487 42300TIP3 H183474 9.113 9.611 10.494 0.9445 -1.1194 -0.1568 42300TIP3 H283475 9.180 9.675 10.373 -1.0607 1.0959 -0.1770 42301TIP3 OH283476 5.091 7.980 0.601 -0.4775 -0.2307 -0.2381 42301TIP3 H183477 5.076 7.895 0.560 -1.2647 0.2318 -0.9383 42301TIP3 H283478 5.181 7.976 0.632 -0.5340 -1.3567 -0.1654 42302TIP3 OH283479 3.029 0.917 12.516 -0.4984 -0.2381 0.3374 42302TIP3 H183480 3.080 0.998 12.509 -1.3067 0.1542 -1.3967 42302TIP3 H283481 3.034 0.895 12.609 1.6792 0.5161 0.4788 42303TIP3 OH283482 10.198 6.591 2.972 -0.0730 -0.0511 0.0058 42303TIP3 H183483 10.116 6.591 3.021 -1.3342 0.0618 -1.9638 42303TIP3 H283484 10.209 6.682 2.944 0.1048 -0.2690 -0.6546 42304TIP3 OH283485 7.568 11.769 11.564 -0.3128 0.1359 -0.2571 42304TIP3 H183486 7.621 11.848 11.553 1.3537 -1.1069 -1.9007 42304TIP3 H283487 7.478 11.799 11.559 0.2330 2.0827 0.5414 42305TIP3 OH283488 0.005 2.703 10.840 -0.7145 0.7444 0.3477 42305TIP3 H183489 0.024 2.765 10.770 1.0108 -0.1569 -0.0531 42305TIP3 H283490 -0.016 2.757 10.916 -2.8591 1.7365 -0.8966 42306TIP3 OH283491 8.830 6.374 12.800 0.1913 -0.2625 0.7857 42306TIP3 H183492 8.906 6.392 12.855 -0.4838 0.2045 1.5915 42306TIP3 H283493 8.865 6.367 12.711 0.9176 2.2242 0.7991 42307TIP3 OH283494 11.300 10.493 5.166 -0.5463 0.0112 0.0690 42307TIP3 H183495 11.226 10.456 5.118 0.6233 1.0816 -2.7688 42307TIP3 H283496 11.295 10.587 5.150 2.7429 -0.0739 -2.4170 42308TIP3 OH283497 2.449 2.835 1.121 0.6202 -0.0801 0.6911 42308TIP3 H183498 2.401 2.765 1.165 1.5113 -1.0878 0.1185 42308TIP3 H283499 2.422 2.915 1.166 -1.7432 -0.5430 0.2447 42309TIP3 OH283500 1.248 8.452 12.709 0.3870 -0.4457 -0.1195 42309TIP3 H183501 1.259 8.457 12.804 -0.7068 0.3480 -0.0171 42309TIP3 H283502 1.307 8.519 12.674 -0.2025 0.1785 0.0838 42310TIP3 OH283503 4.487 0.948 2.955 -0.2628 0.3179 0.0828 42310TIP3 H183504 4.562 1.006 2.946 1.0073 -1.1868 0.4647 42310TIP3 H283505 4.526 0.861 2.966 -2.0657 -0.4482 0.6865 42311TIP3 OH283506 10.964 11.609 12.135 0.0194 -0.2440 -0.4000 42311TIP3 H183507 10.920 11.577 12.214 -2.0008 1.6980 -0.6058 42311TIP3 H283508 11.031 11.669 12.167 -0.4585 0.1514 -0.1186 42312TIP3 OH283509 0.718 7.074 3.334 -0.1696 0.5360 -0.5598 42312TIP3 H183510 0.626 7.055 3.319 -0.0072 0.0304 -0.9553 42312TIP3 H283511 0.762 6.989 3.323 0.2613 0.6368 0.2976 42313TIP3 OH283512 4.589 5.731 1.139 0.4431 -0.0795 0.0193 42313TIP3 H183513 4.615 5.811 1.095 1.2543 0.9354 2.1698 42313TIP3 H283514 4.666 5.674 1.132 1.1004 0.6059 1.1908 42314TIP3 OH283515 6.834 7.407 2.809 0.1994 0.0371 0.5054 42314TIP3 H183516 6.906 7.433 2.866 -0.2268 2.1752 0.1513 42314TIP3 H283517 6.759 7.396 2.868 0.2046 0.4053 0.5847 42315TIP3 OH283518 3.982 3.011 9.880 0.4058 -0.3030 0.3232 42315TIP3 H183519 3.953 2.945 9.818 0.1403 0.0876 0.0272 42315TIP3 H283520 3.931 3.089 9.858 1.6869 0.4078 -0.2291 42316TIP3 OH283521 10.376 9.794 1.449 0.0249 0.4084 -0.2019 42316TIP3 H183522 10.384 9.886 1.477 0.7701 1.1357 -2.5611 42316TIP3 H283523 10.432 9.745 1.510 1.1265 1.7943 -0.0431 42317TIP3 OH283524 4.887 7.255 1.041 0.0336 -0.5099 0.1179 42317TIP3 H183525 4.798 7.225 1.023 -0.2684 0.4416 0.0131 42317TIP3 H283526 4.881 7.350 1.047 1.3950 -0.1904 -2.1225 42318TIP3 OH283527 3.831 2.916 8.724 0.0550 -0.1840 -0.2205 42318TIP3 H183528 3.881 2.895 8.644 -1.0185 0.4804 -1.0965 42318TIP3 H283529 3.843 3.010 8.735 -0.5172 -0.1194 -0.1087 42319TIP3 OH283530 4.234 8.885 11.186 0.3578 0.4333 -0.7272 42319TIP3 H183531 4.209 8.945 11.256 0.4696 -1.8588 1.4313 42319TIP3 H283532 4.152 8.844 11.159 0.3771 0.9870 -1.6644 42320TIP3 OH283533 5.626 10.379 0.094 0.2154 0.2968 0.2956 42320TIP3 H183534 5.543 10.427 0.093 0.0289 -0.0280 0.1458 42320TIP3 H283535 5.668 10.403 0.012 -0.2025 -0.3585 -0.1167 42321TIP3 OH283536 7.958 6.021 0.010 0.0642 -0.0043 0.4155 42321TIP3 H183537 7.986 5.931 -0.008 -1.7733 -0.1615 -2.3433 42321TIP3 H283538 7.865 6.013 0.031 -0.1090 1.2393 0.1771 42322TIP3 OH283539 3.072 11.540 9.099 0.2101 0.2216 -0.6320 42322TIP3 H183540 3.132 11.570 9.167 0.7919 -0.0532 -1.0137 42322TIP3 H283541 3.031 11.620 9.066 0.6896 0.4589 -0.6644 42323TIP3 OH283542 1.157 0.026 4.711 0.1715 -0.4422 -0.1081 42323TIP3 H183543 1.164 0.020 4.806 -1.4521 0.1647 0.0680 42323TIP3 H283544 1.246 0.048 4.682 0.3054 1.2266 1.4240 42324TIP3 OH283545 9.537 11.080 2.246 0.6628 0.3151 0.1112 42324TIP3 H183546 9.592 11.101 2.171 0.0903 0.9476 -0.1502 42324TIP3 H283547 9.594 11.092 2.322 0.9355 0.7897 -0.1645 42325TIP3 OH283548 8.457 3.323 8.478 0.3189 -0.5200 0.0218 42325TIP3 H183549 8.491 3.245 8.521 2.8982 0.3519 -0.2855 42325TIP3 H283550 8.455 3.301 8.385 -0.7950 -0.8120 0.0919 42326TIP3 OH283551 8.034 1.238 2.950 -0.1035 -0.2090 -0.3831 42326TIP3 H183552 8.098 1.267 2.885 -0.2669 1.5647 0.1720 42326TIP3 H283553 8.059 1.148 2.970 -0.3904 -1.0347 -3.2647 42327TIP3 OH283554 8.861 10.622 1.582 -0.0997 0.4161 0.1437 42327TIP3 H183555 8.851 10.529 1.564 2.5960 -0.6926 3.4177 42327TIP3 H283556 8.926 10.652 1.518 0.0270 -0.2640 -0.0521 42328TIP3 OH283557 0.982 1.844 9.237 -0.4542 -0.2406 0.1534 42328TIP3 H183558 0.913 1.800 9.188 -0.9323 0.4415 0.1995 42328TIP3 H283559 1.056 1.847 9.177 -0.8273 0.0129 -0.2951 42329TIP3 OH283560 9.550 8.965 3.691 0.2633 -0.1458 -0.2689 42329TIP3 H183561 9.522 8.874 3.686 1.5955 -0.6954 1.4248 42329TIP3 H283562 9.646 8.962 3.684 0.2753 1.2710 -1.5097 42330TIP3 OH283563 6.994 2.782 9.785 -0.8578 -0.1648 0.1701 42330TIP3 H183564 6.953 2.825 9.710 -1.2960 -1.4857 -0.3865 42330TIP3 H283565 6.929 2.789 9.855 -0.5326 0.8893 0.3869 42331TIP3 OH283566 0.834 9.280 10.131 0.0555 0.4263 -0.0290 42331TIP3 H183567 0.782 9.358 10.110 0.2572 0.1667 -1.6640 42331TIP3 H283568 0.783 9.234 10.197 -0.5197 1.4758 0.2871 42332TIP3 OH283569 3.321 10.785 2.702 -0.2126 -0.2990 -0.6788 42332TIP3 H183570 3.335 10.691 2.708 -1.9934 -0.5873 -0.4438 42332TIP3 H283571 3.235 10.794 2.661 0.3850 1.2570 -1.7111 42333TIP3 OH283572 6.920 7.713 2.713 -0.2399 0.2684 0.0355 42333TIP3 H183573 7.015 7.700 2.715 -0.4174 -1.5021 -0.9046 42333TIP3 H283574 6.884 7.625 2.701 -1.9238 1.0728 -1.3208 42334TIP3 OH283575 10.673 4.359 10.809 -0.4526 0.1476 -0.6708 42334TIP3 H183576 10.726 4.393 10.882 -0.0326 -0.2112 -0.8039 42334TIP3 H283577 10.729 4.372 10.732 0.5968 -2.6442 -0.5005 42335TIP3 OH283578 11.028 7.142 10.655 0.2039 0.6403 0.1058 42335TIP3 H183579 10.952 7.088 10.633 0.6460 0.0952 -0.1379 42335TIP3 H283580 11.094 7.079 10.684 1.6717 0.6840 -2.7554 42336TIP3 OH283581 0.356 1.336 9.873 0.0625 0.1333 0.0926 42336TIP3 H183582 0.358 1.243 9.848 0.8789 0.1654 0.0059 42336TIP3 H283583 0.355 1.383 9.790 -0.5925 0.2103 0.1359 42337TIP3 OH283584 11.638 -0.016 1.093 -0.4594 -0.2366 0.0329 42337TIP3 H183585 11.579 0.002 1.166 0.3403 2.3118 0.1637 42337TIP3 H283586 11.673 0.070 1.069 1.5045 -1.3617 -1.4739 42338TIP3 OH283587 11.631 6.712 12.650 -0.1209 0.3796 0.0741 42338TIP3 H183588 11.583 6.639 12.690 0.8020 0.2553 0.9908 42338TIP3 H283589 11.621 6.698 12.555 -0.6599 -0.4622 0.2460 42339TIP3 OH283590 6.591 2.338 2.999 -0.6108 0.5861 0.7634 42339TIP3 H183591 6.501 2.359 3.022 -0.6903 0.2885 0.7301 42339TIP3 H283592 6.615 2.402 2.932 -0.6847 0.8783 1.0162 42340TIP3 OH283593 0.885 4.001 12.604 -0.4763 -0.5221 -0.4831 42340TIP3 H183594 0.957 3.990 12.542 -0.2292 -0.9631 -0.1195 42340TIP3 H283595 0.927 4.028 12.685 -0.7563 -0.3984 -0.3803 42341TIP3 OH283596 1.476 2.570 1.076 0.3062 0.4073 -0.0972 42341TIP3 H183597 1.442 2.489 1.115 -0.5803 0.4095 -0.8232 42341TIP3 H283598 1.422 2.639 1.115 1.4884 0.7434 1.0181 42342TIP3 OH283599 9.174 1.397 2.012 -0.2112 -0.0015 0.4869 42342TIP3 H183600 9.112 1.467 1.992 -0.4290 -0.5675 -0.9093 42342TIP3 H283601 9.120 1.325 2.043 -0.1227 -0.0843 0.4476 42343TIP3 OH283602 1.078 0.459 10.013 0.7344 0.0795 0.3084 42343TIP3 H183603 1.034 0.538 10.045 1.6566 0.7037 0.0902 42343TIP3 H283604 1.010 0.392 10.012 -0.0431 0.8461 0.6024 42344TIP3 OH283605 8.704 9.599 0.609 0.2055 0.4484 0.2003 42344TIP3 H183606 8.724 9.517 0.654 0.3321 1.6095 2.4251 42344TIP3 H283607 8.624 9.581 0.560 0.9209 -1.3321 -0.4029 42345TIP3 OH283608 5.117 10.078 9.735 -0.1484 -0.1503 -0.2689 42345TIP3 H183609 5.208 10.067 9.764 -0.9131 -1.2070 1.9470 42345TIP3 H283610 5.107 10.173 9.724 1.4681 -0.0889 -1.5448 42346TIP3 OH283611 10.684 9.267 2.514 0.2142 1.0079 -0.4419 42346TIP3 H183612 10.718 9.349 2.476 -0.4726 0.8284 -1.4882 42346TIP3 H283613 10.726 9.198 2.462 0.4164 0.6958 0.1227 42347TIP3 OH283614 7.034 9.425 10.755 0.7001 -0.2865 0.1105 42347TIP3 H183615 7.028 9.343 10.804 -0.0382 0.7339 1.8212 42347TIP3 H283616 6.994 9.490 10.812 -1.1195 0.8512 -2.2543 42348TIP3 OH283617 2.684 3.177 3.768 0.5504 0.1625 -0.3226 42348TIP3 H183618 2.741 3.246 3.802 0.1276 0.4005 -0.0849 42348TIP3 H283619 2.597 3.216 3.767 0.0232 -0.8463 1.2952 42349TIP3 OH283620 0.148 10.544 2.411 -0.1474 0.4364 -0.4349 42349TIP3 H183621 0.094 10.472 2.445 0.4708 0.5055 0.7371 42349TIP3 H283622 0.224 10.500 2.372 -1.2552 0.3010 -2.6167 42350TIP3 OH283623 6.994 8.688 11.589 0.3310 -0.9653 -0.6360 42350TIP3 H183624 6.950 8.610 11.555 -2.5204 1.0143 -1.8437 42350TIP3 H283625 7.062 8.708 11.525 -0.6878 -0.9851 -1.7428 42351TIP3 OH283626 1.790 7.979 1.832 -0.3354 0.2741 0.1696 42351TIP3 H183627 1.799 7.992 1.738 -1.3916 -1.5750 -0.2331 42351TIP3 H283628 1.697 7.995 1.850 -0.2168 0.2612 0.8417 42352TIP3 OH283629 4.322 7.641 0.625 -0.1862 0.5347 -0.2092 42352TIP3 H183630 4.285 7.599 0.547 -0.1800 1.0240 -0.4776 42352TIP3 H283631 4.252 7.699 0.656 -0.0805 0.5620 -0.0204 42353TIP3 OH283632 8.331 4.767 3.128 -0.0894 -0.6525 -0.0663 42353TIP3 H183633 8.302 4.846 3.082 -0.5025 -1.4058 -1.1295 42353TIP3 H283634 8.250 4.721 3.150 0.0140 0.2035 2.4367 42354TIP3 OH283635 1.297 5.785 3.686 -1.3237 0.2276 -0.4736 42354TIP3 H183636 1.321 5.726 3.614 -0.8567 -1.8198 1.2518 42354TIP3 H283637 1.216 5.748 3.722 -0.5621 0.0756 1.1871 42355TIP3 OH283638 5.861 6.297 1.337 -0.2116 0.4524 0.4778 42355TIP3 H183639 5.839 6.204 1.328 1.2638 0.1556 -0.3971 42355TIP3 H283640 5.858 6.331 1.247 2.5668 0.4140 0.2893 42356TIP3 OH283641 2.057 10.869 2.877 0.4421 -0.0705 0.1499 42356TIP3 H183642 2.010 10.831 2.802 0.6349 0.3305 -0.1774 42356TIP3 H283643 2.040 10.963 2.870 0.0456 -0.0800 0.9000 42357TIP3 OH283644 9.424 9.620 3.851 0.2998 -0.0832 -0.0041 42357TIP3 H183645 9.351 9.621 3.914 0.1303 -1.1495 -0.1624 42357TIP3 H283646 9.439 9.712 3.831 -1.2442 0.1510 -0.2345 42358TIP3 OH283647 10.032 5.861 0.140 0.1429 -0.0708 0.2457 42358TIP3 H183648 10.047 5.821 0.055 -0.9359 2.2557 -1.1436 42358TIP3 H283649 9.940 5.842 0.159 -0.0489 0.7006 0.1269 42359TIP3 OH283650 8.023 0.955 11.844 0.4743 -0.2438 0.4107 42359TIP3 H183651 7.937 0.973 11.883 0.4494 0.0255 0.2404 42359TIP3 H283652 8.003 0.928 11.754 0.6205 1.2634 -0.1167 42360TIP3 OH283653 3.970 4.430 2.941 0.1212 0.4716 -0.1870 42360TIP3 H183654 3.919 4.507 2.917 0.4628 1.0506 0.8949 42360TIP3 H283655 3.931 4.400 3.023 0.4475 -0.0915 -0.2284 42361TIP3 OH283656 3.087 1.050 0.062 0.4761 -0.1367 0.2056 42361TIP3 H183657 3.025 1.090 0.123 0.3623 1.7548 -1.0581 42361TIP3 H283658 3.152 1.119 0.047 1.8870 -1.4504 0.0989 42362TIP3 OH283659 6.490 0.051 10.849 -0.1476 0.0161 0.6233 42362TIP3 H183660 6.428 0.120 10.826 -1.0890 -0.5422 1.4507 42362TIP3 H283661 6.478 -0.016 10.782 0.3848 0.3958 0.1325 42363TIP3 OH283662 0.164 8.925 5.201 -0.2036 0.4067 0.1800 42363TIP3 H183663 0.252 8.918 5.239 0.1869 2.0793 -0.3287 42363TIP3 H283664 0.115 8.980 5.261 -1.2366 -1.2701 0.9410 42364TIP3 OH283665 0.035 7.350 1.971 -0.4370 0.2669 -0.0041 42364TIP3 H183666 0.087 7.272 1.990 -1.4877 -0.1067 1.4524 42364TIP3 H283667 0.026 7.350 1.875 -1.6963 -2.2786 0.0315 42365TIP3 OH283668 6.107 7.244 11.312 -0.8524 -0.1256 -0.0715 42365TIP3 H183669 6.186 7.291 11.285 -1.4720 -0.2328 -2.2336 42365TIP3 H283670 6.049 7.250 11.237 -2.1660 -1.7077 0.7583 42366TIP3 OH283671 4.707 8.564 3.794 0.7544 -0.0307 -0.5341 42366TIP3 H183672 4.685 8.550 3.886 0.8251 -2.9181 -0.8673 42366TIP3 H283673 4.638 8.622 3.761 1.6169 2.4509 1.6147 42367TIP3 OH283674 4.815 10.874 0.821 -0.1328 -0.0506 0.3240 42367TIP3 H183675 4.875 10.841 0.888 -1.4009 -2.2490 0.4753 42367TIP3 H283676 4.871 10.926 0.763 1.0283 1.8431 2.9209 42368TIP3 OH283677 0.211 9.111 1.461 1.1009 0.1333 -0.1551 42368TIP3 H183678 0.292 9.080 1.421 1.1139 1.1447 -0.9712 42368TIP3 H283679 0.152 9.036 1.457 1.0256 0.2262 -2.3541 42369TIP3 OH283680 4.723 7.139 10.494 0.3140 -0.0101 0.0541 42369TIP3 H183681 4.818 7.153 10.494 0.2157 0.7846 -1.6534 42369TIP3 H283682 4.713 7.049 10.526 1.6831 -0.3570 -0.4173 42370TIP3 OH283683 0.269 3.896 2.080 -0.5567 0.4022 0.1874 42370TIP3 H183684 0.249 3.987 2.056 0.1761 0.5086 -0.0483 42370TIP3 H283685 0.208 3.876 2.151 -1.5346 0.6872 -0.5359 42371TIP3 OH283686 4.256 0.201 1.200 0.0111 0.4821 0.0549 42371TIP3 H183687 4.171 0.168 1.230 0.2939 -0.3652 -0.0360 42371TIP3 H283688 4.290 0.132 1.143 0.3371 1.2327 -0.6870 42372TIP3 OH283689 10.421 6.781 1.184 -0.4865 -0.2968 -0.0429 42372TIP3 H183690 10.484 6.755 1.252 -0.9094 -0.4077 0.3118 42372TIP3 H283691 10.431 6.876 1.177 -0.8496 -0.2072 0.5903 42373TIP3 OH283692 2.564 7.586 12.061 -0.0250 -0.1547 -0.4431 42373TIP3 H183693 2.567 7.676 12.093 0.1296 0.0065 -0.9001 42373TIP3 H283694 2.652 7.552 12.077 0.6873 0.5609 -2.4561 42374TIP3 OH283695 2.235 9.137 11.026 -0.0302 0.1208 -0.5213 42374TIP3 H183696 2.192 9.219 11.050 0.8057 0.4599 -0.1213 42374TIP3 H283697 2.300 9.124 11.095 0.5424 -0.3439 -1.1423 42375TIP3 OH283698 4.277 3.271 1.075 0.4730 0.1873 -0.1646 42375TIP3 H183699 4.226 3.202 1.117 -0.2062 0.1529 -1.0071 42375TIP3 H283700 4.293 3.335 1.145 4.2261 -2.3837 1.6232 42376TIP3 OH283701 2.540 2.267 2.187 0.1614 -0.3182 0.0425 42376TIP3 H183702 2.504 2.243 2.101 1.1046 -0.8071 -0.2294 42376TIP3 H283703 2.632 2.287 2.169 0.4385 -0.7200 0.9961 42377TIP3 OH283704 1.537 9.950 12.370 -0.0129 -0.6108 0.2096 42377TIP3 H183705 1.454 9.903 12.378 0.2269 -1.3426 -1.2605 42377TIP3 H283706 1.524 10.011 12.298 0.5705 -0.3719 0.3011 42378TIP3 OH283707 7.272 6.350 10.691 -0.8375 -0.3094 -0.3959 42378TIP3 H183708 7.300 6.441 10.691 -0.1744 -0.3070 3.9375 42378TIP3 H283709 7.176 6.354 10.689 -0.8082 0.4633 -0.3186 42379TIP3 OH283710 1.135 2.633 12.804 -0.6256 0.5112 0.7225 42379TIP3 H183711 1.043 2.606 12.805 -1.1953 2.3407 0.0679 42379TIP3 H283712 1.159 2.632 12.712 0.7850 -2.2642 1.0143 42380TIP3 OH283713 5.640 5.984 0.680 -0.1695 0.4106 0.0458 42380TIP3 H183714 5.715 6.042 0.693 0.3750 0.0266 -1.2371 42380TIP3 H283715 5.635 5.933 0.761 -0.9162 2.4863 1.3706 42381TIP3 OH283716 7.907 9.134 3.900 -0.3452 0.4926 0.4121 42381TIP3 H183717 8.002 9.124 3.900 -0.3387 0.5565 0.0392 42381TIP3 H283718 7.892 9.218 3.942 -0.4001 -0.9986 3.6770 42382TIP3 OH283719 11.743 3.632 8.589 0.0895 -0.5175 -0.4679 42382TIP3 H183720 11.670 3.693 8.578 -0.5203 -1.3945 -1.4929 42382TIP3 H283721 11.808 3.661 8.526 0.1407 -0.4447 -0.3829 42383TIP3 OH283722 4.217 10.487 8.287 0.0284 0.0635 -0.3116 42383TIP3 H183723 4.129 10.523 8.279 0.4893 1.0317 -1.1661 42383TIP3 H283724 4.274 10.564 8.286 0.8655 -0.5237 0.6969 42384TIP3 OH283725 6.645 2.651 0.888 0.3750 -0.3095 0.2393 42384TIP3 H183726 6.734 2.680 0.907 -0.2951 0.9892 1.6668 42384TIP3 H283727 6.593 2.682 0.963 -1.4890 0.1028 -1.1449 42385TIP3 OH283728 10.029 10.164 10.664 -0.1137 -0.2263 -0.1966 42385TIP3 H183729 10.112 10.138 10.704 0.7203 -0.5521 -2.0634 42385TIP3 H283730 10.004 10.244 10.709 0.8481 -0.4950 0.8562 42386TIP3 OH283731 4.670 2.913 8.771 0.1719 0.4704 -0.0466 42386TIP3 H183732 4.597 2.916 8.832 0.1946 -2.0986 0.2062 42386TIP3 H283733 4.731 2.850 8.809 1.5371 0.9732 -1.2992 42387TIP3 OH283734 9.182 6.681 11.039 -0.4104 -0.2527 0.1178 42387TIP3 H183735 9.152 6.759 11.086 0.9529 0.5921 -0.3239 42387TIP3 H283736 9.251 6.645 11.095 -0.6713 -0.8319 0.0677 42388TIP3 OH283737 0.111 10.035 3.410 -0.5653 -0.3122 0.1655 42388TIP3 H183738 0.083 10.057 3.499 -0.1707 1.9635 -0.2211 42388TIP3 H283739 0.137 10.118 3.371 0.9911 -1.5058 -1.5143 42389TIP3 OH283740 4.006 11.167 12.176 0.0716 0.3548 -0.4529 42389TIP3 H183741 4.101 11.167 12.187 -0.1016 -0.2094 1.4628 42389TIP3 H283742 3.972 11.213 12.253 -1.2312 -0.2671 -0.6135 42390TIP3 OH283743 9.028 3.528 10.591 0.0866 -0.6241 0.1663 42390TIP3 H183744 9.103 3.524 10.650 0.0713 0.0799 0.2398 42390TIP3 H283745 9.041 3.608 10.540 0.2481 -1.3740 -1.0009 42391TIP3 OH283746 2.199 5.964 1.276 0.2751 -0.2773 -0.3540 42391TIP3 H183747 2.151 5.969 1.359 -1.3570 -0.4773 -1.2526 42391TIP3 H283748 2.146 6.014 1.215 1.3850 -0.2622 -1.3320 42392TIP3 OH283749 2.714 7.077 12.859 0.6706 0.3165 -0.2287 42392TIP3 H183750 2.740 7.133 12.786 -0.2748 0.0429 -0.7877 42392TIP3 H283751 2.685 6.995 12.818 0.1560 0.1471 0.4547 42393TIP3 OH283752 8.889 3.993 11.422 -0.0429 -0.3096 0.2277 42393TIP3 H183753 8.865 3.978 11.330 -2.0196 1.7478 0.3203 42393TIP3 H283754 8.968 3.940 11.435 0.0230 -1.0414 -2.5010 42394TIP3 OH283755 10.080 1.800 5.159 -0.2178 -0.9528 0.3059 42394TIP3 H183756 10.112 1.874 5.108 -0.6347 0.9634 2.6416 42394TIP3 H283757 9.986 1.815 5.168 -0.5861 -2.6231 -0.4443 42395TIP3 OH283758 0.179 3.309 11.102 -0.6896 0.0355 0.0823 42395TIP3 H183759 0.217 3.388 11.064 2.4481 -0.4721 1.8029 42395TIP3 H283760 0.116 3.278 11.037 1.0143 1.6826 -2.5216 42396TIP3 OH283761 5.851 4.414 1.665 -0.8920 0.3089 -0.4336 42396TIP3 H183762 5.849 4.363 1.584 -0.0765 0.4038 -0.5259 42396TIP3 H283763 5.941 4.405 1.696 -0.2157 3.0430 -1.3243 42397TIP3 OH283764 8.092 3.857 4.492 0.1134 0.2180 -0.4036 42397TIP3 H183765 8.030 3.896 4.554 -0.8289 -0.5268 -0.8628 42397TIP3 H283766 8.138 3.790 4.542 -1.5330 -1.2559 -0.8088 42398TIP3 OH283767 10.562 9.628 2.789 0.3575 0.3192 -0.8037 42398TIP3 H183768 10.489 9.568 2.805 -1.0115 2.2954 0.9497 42398TIP3 H283769 10.632 9.595 2.845 -1.3757 1.9130 2.5824 42399TIP3 OH283770 10.256 1.193 1.867 -0.0934 0.9967 -0.7903 42399TIP3 H183771 10.253 1.285 1.895 1.1383 0.8095 0.0307 42399TIP3 H283772 10.187 1.151 1.917 -0.7228 1.4845 -1.2315 42400TIP3 OH283773 5.434 4.120 1.348 0.3430 -1.2718 0.0625 42400TIP3 H183774 5.358 4.111 1.405 -0.2872 -1.3709 -0.7717 42400TIP3 H283775 5.491 4.183 1.393 0.1680 -1.8474 1.1059 42401TIP3 OH283776 1.940 11.679 1.311 -0.0557 0.6672 -0.4441 42401TIP3 H183777 1.904 11.768 1.315 0.5266 0.9561 -1.4245 42401TIP3 H283778 2.030 11.689 1.341 -0.2130 0.2574 0.2001 42402TIP3 OH283779 8.160 10.648 3.522 0.0528 0.0238 0.5078 42402TIP3 H183780 8.074 10.613 3.500 0.6883 -1.7247 0.6493 42402TIP3 H283781 8.145 10.742 3.535 -2.0359 -0.3897 1.5856 42403TIP3 OH283782 10.665 2.723 0.705 0.2289 -0.4812 -0.1095 42403TIP3 H183783 10.688 2.712 0.613 -0.3837 -1.0090 -0.2088 42403TIP3 H283784 10.576 2.759 0.704 0.9543 1.4115 0.2672 42404TIP3 OH283785 10.688 8.747 9.195 0.4142 0.9688 -0.2043 42404TIP3 H183786 10.671 8.775 9.104 2.1884 2.2251 -0.1976 42404TIP3 H283787 10.673 8.826 9.247 -1.2994 0.0787 0.7390 42405TIP3 OH283788 1.062 5.944 9.444 0.2304 0.8242 -0.5300 42405TIP3 H183789 1.043 5.924 9.353 -1.3326 3.7002 -0.9116 42405TIP3 H283790 1.062 5.858 9.487 -2.3161 -0.3618 -2.6264 42406TIP3 OH283791 7.033 4.298 11.733 0.3070 0.5109 0.0169 42406TIP3 H183792 6.945 4.332 11.724 0.2878 0.7764 1.0974 42406TIP3 H283793 7.046 4.243 11.656 -1.1815 -0.3804 0.3768 42407TIP3 OH283794 8.645 2.627 12.911 0.2246 -0.2166 -0.3385 42407TIP3 H183795 8.689 2.573 12.845 0.6527 1.2641 -1.3267 42407TIP3 H283796 8.711 2.642 12.978 1.1771 1.6021 -1.5856 42408TIP3 OH283797 4.218 6.512 3.071 -0.1033 -0.5150 0.1595 42408TIP3 H183798 4.154 6.579 3.047 -0.1384 -0.8612 -0.7432 42408TIP3 H283799 4.283 6.559 3.123 0.6269 0.5523 -1.6262 42409TIP3 OH283800 6.553 5.526 3.744 0.0517 -0.1519 0.0837 42409TIP3 H183801 6.560 5.603 3.800 -2.9199 -0.6755 1.3933 42409TIP3 H283802 6.461 5.524 3.717 0.1962 -2.7832 -0.5377 42410TIP3 OH283803 11.520 1.774 1.691 -0.1046 0.2562 -0.1760 42410TIP3 H183804 11.482 1.859 1.716 0.4132 0.1629 1.0121 42410TIP3 H283805 11.577 1.795 1.617 -0.4426 0.8448 -0.2805 42411TIP3 OH283806 3.649 5.460 1.281 -0.0866 -0.1864 0.6644 42411TIP3 H183807 3.743 5.474 1.294 -0.0881 2.1015 -1.1521 42411TIP3 H283808 3.607 5.535 1.322 -0.9707 -0.1517 -0.2717 42412TIP3 OH283809 1.753 1.937 2.134 1.1154 -0.3301 -0.8213 42412TIP3 H183810 1.797 2.022 2.124 -0.1294 0.1905 -2.3938 42412TIP3 H283811 1.713 1.921 2.048 -1.8701 -0.6611 0.5234 42413TIP3 OH283812 6.597 1.035 4.707 -0.4964 0.8540 0.1342 42413TIP3 H183813 6.602 1.124 4.673 -0.9457 0.5722 -0.6974 42413TIP3 H283814 6.688 1.007 4.715 -0.3335 1.5689 0.9188 42414TIP3 OH283815 2.717 8.020 1.073 -0.2143 -0.1791 -0.0577 42414TIP3 H183816 2.634 7.973 1.080 -0.8718 0.8693 -0.5843 42414TIP3 H283817 2.699 8.091 1.012 0.9919 0.2557 0.0700 42415TIP3 OH283818 6.775 11.268 9.430 0.1883 0.4638 0.1408 42415TIP3 H183819 6.809 11.316 9.355 1.0149 1.4170 1.0857 42415TIP3 H283820 6.851 11.224 9.467 -0.7319 -2.7248 -1.4107 42416TIP3 OH283821 9.082 2.079 11.906 -0.3026 -0.2305 -0.4187 42416TIP3 H183822 9.112 1.992 11.881 1.8234 0.7225 -1.4359 42416TIP3 H283823 9.025 2.107 11.835 -3.3595 -1.7860 1.2126 42417TIP3 OH283824 10.528 5.679 4.165 0.0148 0.9726 -0.2166 42417TIP3 H183825 10.584 5.700 4.240 -0.0106 -0.7158 0.3064 42417TIP3 H283826 10.453 5.738 4.174 -0.1222 0.6085 1.2555 42418TIP3 OH283827 4.548 6.871 12.390 -0.4649 0.6313 0.1154 42418TIP3 H183828 4.539 6.820 12.309 -1.1514 -1.8319 1.6627 42418TIP3 H283829 4.640 6.861 12.414 -0.4099 0.8296 -0.0063 42419TIP3 OH283830 10.618 3.139 12.605 0.2458 -0.7001 -0.0948 42419TIP3 H183831 10.579 3.158 12.520 -2.6135 -1.5340 0.9264 42419TIP3 H283832 10.667 3.058 12.592 0.6317 -0.3186 -1.1172 42420TIP3 OH283833 4.339 6.146 0.390 0.3654 0.3627 -0.1025 42420TIP3 H183834 4.256 6.177 0.355 -0.5371 -0.8600 0.8102 42420TIP3 H283835 4.332 6.050 0.387 0.9018 0.2132 1.7927 42421TIP3 OH283836 2.155 9.718 12.174 0.7845 0.0789 -0.4639 42421TIP3 H183837 2.115 9.643 12.129 -0.5661 0.8046 -0.5275 42421TIP3 H283838 2.202 9.764 12.104 0.7673 -0.1540 -0.6322 42422TIP3 OH283839 2.701 5.546 2.019 0.2322 0.2321 0.1042 42422TIP3 H183840 2.688 5.578 2.109 0.4809 -1.8653 0.9570 42422TIP3 H283841 2.785 5.584 1.993 0.1167 0.9420 0.7288 42423TIP3 OH283842 9.351 2.110 10.710 -0.1039 -0.1948 0.0089 42423TIP3 H183843 9.302 2.188 10.735 2.1208 1.7692 -1.3855 42423TIP3 H283844 9.374 2.069 10.794 -1.5733 0.4404 0.7577 42424TIP3 OH283845 9.296 3.071 0.056 -0.5256 0.3461 -0.3379 42424TIP3 H183846 9.294 3.167 0.050 -0.5425 0.4113 0.6481 42424TIP3 H283847 9.343 3.043 -0.023 -0.5175 1.1597 -0.6309 42425TIP3 OH283848 8.868 8.146 2.810 0.3027 -0.5243 -0.1201 42425TIP3 H183849 8.842 8.232 2.778 0.4190 -0.5513 -0.2885 42425TIP3 H283850 8.852 8.087 2.737 0.4114 -0.6140 -0.0710 42426TIP3 OH283851 10.429 0.767 1.550 -0.0864 0.6845 0.5191 42426TIP3 H183852 10.481 0.833 1.597 -0.6571 1.7883 -0.3512 42426TIP3 H283853 10.494 0.705 1.517 0.5730 1.3502 0.5241 42427TIP3 OH283854 3.099 4.408 1.526 -0.0407 -0.0416 0.1784 42427TIP3 H183855 3.177 4.376 1.480 0.2849 -0.7307 1.1748 42427TIP3 H283856 3.032 4.414 1.458 0.7940 0.2572 -0.6354 42428TIP3 OH283857 2.997 7.392 1.049 0.0055 0.0847 0.1438 42428TIP3 H183858 2.908 7.403 1.016 -1.1669 -0.0347 3.0501 42428TIP3 H283859 2.990 7.405 1.143 2.4679 -3.1273 0.9451 42429TIP3 OH283860 4.206 1.455 11.385 -0.3201 0.0397 -0.8559 42429TIP3 H183861 4.155 1.375 11.378 1.6648 -1.4388 0.3613 42429TIP3 H283862 4.234 1.458 11.476 2.0455 0.5176 -1.5256 42430TIP3 OH283863 1.590 2.762 3.045 -0.2107 0.1896 -0.8204 42430TIP3 H183864 1.618 2.814 2.970 -2.5768 -1.3438 -2.9100 42430TIP3 H283865 1.579 2.673 3.010 -3.5766 -0.1469 0.6993 42431TIP3 OH283866 9.668 6.873 11.479 0.2977 0.6739 -0.0497 42431TIP3 H183867 9.666 6.914 11.393 -0.8241 -0.7927 -0.7701 42431TIP3 H283868 9.709 6.787 11.464 0.7718 0.6842 1.0295 42432TIP3 OH283869 11.422 8.189 0.687 0.9395 -0.0981 -0.2415 42432TIP3 H183870 11.363 8.196 0.612 1.1519 -0.7643 -0.4808 42432TIP3 H283871 11.413 8.273 0.733 0.5062 0.1614 -0.7871 42433TIP3 OH283872 8.157 4.759 10.450 -0.2510 -0.2333 -0.3216 42433TIP3 H183873 8.076 4.795 10.485 -0.7538 0.7637 -2.3757 42433TIP3 H283874 8.219 4.763 10.524 -1.5537 0.6820 0.7633 42434TIP3 OH283875 5.042 5.083 2.264 0.3315 -0.2885 0.3375 42434TIP3 H183876 4.998 5.165 2.287 -0.1753 -0.4174 -0.1617 42434TIP3 H283877 5.027 5.026 2.339 -0.3183 -0.3168 0.1895 42435TIP3 OH283878 9.370 6.730 12.566 0.5542 0.4034 0.0430 42435TIP3 H183879 9.465 6.716 12.570 0.7696 1.9490 1.7831 42435TIP3 H283880 9.336 6.650 12.526 2.7294 0.5848 -2.4895 42436TIP3 OH283881 7.556 5.358 3.082 -0.1938 0.1238 0.5283 42436TIP3 H183882 7.629 5.334 3.139 -0.6231 -1.0995 0.6036 42436TIP3 H283883 7.569 5.306 3.003 0.1100 1.4202 -0.3095 42437TIP3 OH283884 7.332 11.746 12.694 -0.3124 0.5542 1.1572 42437TIP3 H183885 7.392 11.741 12.620 -1.4926 -0.9811 0.2369 42437TIP3 H283886 7.305 11.838 12.697 -0.4305 0.6052 -0.5032 42438TIP3 OH283887 11.462 9.649 11.642 -0.5661 0.3397 -0.8106 42438TIP3 H183888 11.510 9.598 11.708 0.3021 2.1699 0.0449 42438TIP3 H283889 11.527 9.708 11.605 -0.8365 -1.1473 -3.9903 42439TIP3 OH283890 11.531 11.375 9.633 -0.4767 -0.0644 0.1372 42439TIP3 H183891 11.502 11.434 9.563 -1.8481 0.4091 1.0748 42439TIP3 H283892 11.610 11.417 9.667 -0.8258 0.6729 0.0722 42440TIP3 OH283893 6.425 10.548 9.523 0.0764 0.3435 -0.0727 42440TIP3 H183894 6.439 10.530 9.616 0.7032 -2.4737 -0.6028 42440TIP3 H283895 6.499 10.505 9.479 -0.9985 0.3082 -1.9569 42441TIP3 OH283896 2.497 8.758 2.136 0.2105 -0.2820 -0.3440 42441TIP3 H183897 2.508 8.809 2.056 0.7506 -0.9367 -0.6880 42441TIP3 H283898 2.426 8.697 2.117 -2.3635 2.0738 0.9546 42442TIP3 OH283899 8.139 6.260 12.604 -0.2175 -0.2947 -0.1445 42442TIP3 H183900 8.129 6.223 12.692 3.5116 0.0177 0.5722 42442TIP3 H283901 8.185 6.193 12.554 1.7378 1.1950 -0.4556 42443TIP3 OH283902 7.177 2.866 9.280 0.0135 -0.1086 0.0055 42443TIP3 H183903 7.164 2.957 9.305 -0.1203 -0.1247 -0.0032 42443TIP3 H283904 7.107 2.818 9.324 -1.4457 0.1254 -1.9104 42444TIP3 OH283905 4.247 4.513 8.893 -0.0981 0.3269 0.3806 42444TIP3 H183906 4.184 4.500 8.964 -3.4430 -1.3442 -2.5586 42444TIP3 H283907 4.278 4.424 8.872 0.5778 0.7429 -0.4493 42445TIP3 OH283908 3.201 0.852 1.770 -0.1364 -0.1130 0.6764 42445TIP3 H183909 3.236 0.940 1.784 -0.1888 0.0718 -0.3205 42445TIP3 H283910 3.108 0.866 1.755 0.3348 0.0370 -2.7704 42446TIP3 OH283911 11.094 9.313 0.927 0.1570 -0.1858 -0.1016 42446TIP3 H183912 11.053 9.287 0.844 0.3226 -0.4792 -0.0949 42446TIP3 H283913 11.031 9.288 0.994 1.3536 -2.9845 0.1106 42447TIP3 OH283914 4.242 7.731 1.918 0.4373 -0.0232 0.3688 42447TIP3 H183915 4.220 7.656 1.972 0.6878 -1.7503 -1.8075 42447TIP3 H283916 4.159 7.759 1.879 0.0921 1.8193 2.2638 42448TIP3 OH283917 10.781 11.529 3.803 0.4266 -0.1232 0.5633 42448TIP3 H183918 10.814 11.583 3.875 -0.2584 0.4041 0.4867 42448TIP3 H283919 10.710 11.477 3.841 0.2868 -0.0931 0.3471 42449TIP3 OH283920 8.119 0.612 9.072 0.2131 0.3330 -0.4063 42449TIP3 H183921 8.141 0.704 9.087 -2.5898 1.1794 -0.8919 42449TIP3 H283922 8.124 0.602 8.977 0.6559 -0.0695 -0.3419 42450TIP3 OH283923 4.408 0.123 7.977 0.2166 0.3571 0.3061 42450TIP3 H183924 4.344 0.052 7.975 1.9714 -1.3236 0.0090 42450TIP3 H283925 4.485 0.084 8.019 1.5232 1.8705 -0.5651 42451TIP3 OH283926 4.107 7.946 9.262 -0.2285 0.1237 0.3083 42451TIP3 H183927 4.077 7.989 9.342 -0.3139 1.8228 -0.6066 42451TIP3 H283928 4.027 7.909 9.224 -0.4538 0.7464 0.1689 42452TIP3 OH283929 10.228 9.114 9.054 -0.2254 -0.6830 -0.0251 42452TIP3 H183930 10.273 9.040 9.014 -0.0886 -0.2005 -0.7930 42452TIP3 H283931 10.296 9.180 9.066 -0.2267 -0.8846 1.1932 42453TIP3 OH283932 1.827 8.983 9.880 -0.0661 -0.1323 -0.2269 42453TIP3 H183933 1.829 8.953 9.971 0.2647 0.0371 -0.1742 42453TIP3 H283934 1.919 8.998 9.858 -0.0551 -1.1835 -0.9322 42454TIP3 OH283935 6.666 11.502 1.697 0.2550 -0.1439 0.4251 42454TIP3 H183936 6.627 11.432 1.750 -0.6444 0.2421 0.2868 42454TIP3 H283937 6.680 11.462 1.611 -2.0121 0.3245 -0.2369 42455TIP3 OH283938 11.790 7.694 12.747 -0.2008 -0.5009 -0.4719 42455TIP3 H183939 11.778 7.645 12.828 -4.2058 -0.2993 -0.7732 42455TIP3 H283940 11.803 7.785 12.775 3.8850 -0.9978 -0.0580 42456TIP3 OH283941 3.386 6.637 8.284 0.1294 -0.1618 -0.2340 42456TIP3 H183942 3.376 6.553 8.329 -1.1281 0.4218 0.6192 42456TIP3 H283943 3.480 6.643 8.266 0.5438 -0.8376 1.5129 42457TIP3 OH283944 2.557 0.920 3.944 0.2468 0.3538 0.6691 42457TIP3 H183945 2.526 0.937 4.033 -1.4286 0.8548 0.0193 42457TIP3 H283946 2.587 1.005 3.912 -0.6787 0.5227 0.2102 42458TIP3 OH283947 1.175 11.635 1.613 -0.3640 0.2193 0.0929 42458TIP3 H183948 1.154 11.649 1.705 1.7688 -0.9662 0.8232 42458TIP3 H283949 1.166 11.541 1.600 0.1752 0.2641 -0.6655 42459TIP3 OH283950 0.618 8.209 11.132 0.2389 -0.0668 -0.1137 42459TIP3 H183951 0.643 8.275 11.196 0.2566 0.3536 -0.5426 42459TIP3 H283952 0.698 8.192 11.083 1.0319 -2.5963 1.8564 42460TIP3 OH283953 4.220 3.542 7.940 -0.0884 0.0125 -0.0570 42460TIP3 H183954 4.187 3.529 7.851 -0.8164 -0.2100 0.2406 42460TIP3 H283955 4.187 3.629 7.965 0.8968 0.4776 -0.3411 42461TIP3 OH283956 6.221 4.468 0.774 0.3237 0.1187 0.0485 42461TIP3 H183957 6.283 4.449 0.844 1.2112 0.4528 -0.6319 42461TIP3 H283958 6.256 4.545 0.730 -0.5391 0.2751 -0.3955 42462TIP3 OH283959 2.405 5.568 9.364 -0.7135 0.0186 -0.0839 42462TIP3 H183960 2.419 5.474 9.373 -2.4024 -0.1677 1.1581 42462TIP3 H283961 2.402 5.583 9.269 0.6435 -0.9744 -0.3068 42463TIP3 OH283962 7.076 11.286 12.975 0.5094 -0.1871 -0.4012 42463TIP3 H183963 7.080 11.286 13.070 -0.9629 0.5680 -0.3031 42463TIP3 H283964 6.990 11.248 12.955 0.6850 -0.0897 -1.4098 42464TIP3 OH283965 8.037 1.591 10.092 0.2970 -0.1220 -0.0237 42464TIP3 H183966 8.092 1.518 10.120 2.2399 0.8927 -0.9606 42464TIP3 H283967 8.013 1.636 10.173 -0.5140 -1.4995 0.5158 42465TIP3 OH283968 2.152 4.937 10.434 -0.0620 0.2870 -0.0367 42465TIP3 H183969 2.063 4.947 10.467 -0.0438 0.6185 -0.0862 42465TIP3 H283970 2.195 5.021 10.454 0.0419 0.3790 -0.6176 42466TIP3 OH283971 2.488 8.472 8.434 0.5827 0.3584 0.0515 42466TIP3 H183972 2.488 8.553 8.486 0.6790 0.2093 0.2834 42466TIP3 H283973 2.438 8.495 8.355 1.8285 1.0868 -0.5614 42467TIP3 OH283974 10.033 5.339 2.011 0.0339 -0.3663 0.6389 42467TIP3 H183975 10.014 5.252 2.047 -0.2119 -0.3556 0.5414 42467TIP3 H283976 10.001 5.399 2.078 1.8054 -0.3453 1.5130 42468TIP3 OH283977 8.247 8.850 10.910 -0.3233 -0.3203 0.2455 42468TIP3 H183978 8.266 8.942 10.890 -0.4144 -0.4392 -0.3979 42468TIP3 H283979 8.158 8.836 10.878 0.2646 -1.0660 -1.1868 42469TIP3 OH283980 5.332 1.364 2.751 0.2147 0.1757 -0.0644 42469TIP3 H183981 5.424 1.344 2.768 0.5150 0.5482 -1.1576 42469TIP3 H283982 5.288 1.280 2.756 0.1203 0.3019 3.1726 42470TIP3 OH283983 1.914 4.774 8.339 -0.3031 -0.1025 0.8396 42470TIP3 H183984 1.852 4.763 8.268 -2.6359 1.7408 2.4088 42470TIP3 H283985 1.964 4.852 8.316 -0.6354 0.1354 0.9133 42471TIP3 OH283986 10.007 1.900 3.478 0.4567 -0.3548 0.0062 42471TIP3 H183987 10.076 1.882 3.543 0.4019 -0.3746 0.0584 42471TIP3 H283988 10.013 1.828 3.416 1.0222 0.0662 -0.4361 42472TIP3 OH283989 7.820 7.582 9.631 0.2152 0.2479 -0.5407 42472TIP3 H183990 7.790 7.513 9.571 -0.6988 0.6157 -0.5208 42472TIP3 H283991 7.879 7.537 9.691 -1.3440 -0.8283 0.2757 42473TIP3 OH283992 6.260 3.633 0.250 -0.1080 0.1920 0.4044 42473TIP3 H183993 6.257 3.725 0.274 -1.4093 0.1923 0.3047 42473TIP3 H283994 6.218 3.587 0.323 -0.4287 -0.2031 -0.0170 42474TIP3 OH283995 10.351 7.756 4.464 0.2191 0.2179 -0.4154 42474TIP3 H183996 10.356 7.835 4.519 1.2136 -0.0000 -0.1642 42474TIP3 H283997 10.409 7.775 4.390 -0.9485 0.4204 -1.3034 42475TIP3 OH283998 5.863 2.760 10.617 0.2973 0.2868 -0.0280 42475TIP3 H183999 5.905 2.676 10.635 0.2500 0.2170 -0.2453 42475TIP3 H284000 5.935 2.817 10.592 0.5046 0.6566 1.3074 42476TIP3 OH284001 6.432 1.631 5.144 -0.9991 0.2522 0.0468 42476TIP3 H184002 6.497 1.601 5.207 -1.2649 -0.2134 0.1027 42476TIP3 H284003 6.469 1.609 5.059 -0.2671 1.6139 -0.0129 42477TIP3 OH284004 2.000 6.354 12.810 0.0822 -0.3141 -0.0427 42477TIP3 H184005 1.944 6.369 12.734 0.6279 -0.2553 -0.4409 42477TIP3 H284006 2.084 6.326 12.773 0.7033 0.8032 0.4893 42478TIP3 OH284007 10.924 0.709 2.207 -0.6494 0.0437 0.4911 42478TIP3 H184008 11.016 0.684 2.199 -0.6253 -0.5390 2.0968 42478TIP3 H284009 10.880 0.665 2.135 0.1965 -0.3604 0.2103 42479TIP3 OH284010 3.946 3.217 12.593 -0.0027 -0.0851 -0.1465 42479TIP3 H184011 3.858 3.246 12.568 0.2380 0.5989 -0.2308 42479TIP3 H284012 3.994 3.213 12.511 0.1933 0.0587 -0.0383 42480TIP3 OH284013 5.696 8.520 9.434 -0.6135 0.1427 -0.4920 42480TIP3 H184014 5.735 8.452 9.380 -0.4387 0.5182 -0.8338 42480TIP3 H284015 5.641 8.570 9.374 1.3075 1.9591 -0.8376 42481TIP3 OH284016 8.146 0.615 2.170 -0.3696 0.6040 0.2181 42481TIP3 H184017 8.173 0.690 2.223 -0.5862 -0.8910 2.5843 42481TIP3 H284018 8.165 0.642 2.080 -0.2382 3.3870 0.9728 42482TIP3 OH284019 7.070 4.450 11.404 0.8447 0.2806 -0.6847 42482TIP3 H184020 6.986 4.411 11.428 0.2778 1.4561 -0.6838 42482TIP3 H284021 7.135 4.396 11.450 -0.1101 1.7853 2.7939 42483TIP3 OH284022 1.100 7.069 2.322 0.1812 0.0802 -0.6024 42483TIP3 H184023 1.156 7.142 2.293 0.2920 -0.5707 -2.1075 42483TIP3 H284024 1.014 7.109 2.332 0.8035 1.0649 1.5972 42484TIP3 OH284025 11.812 2.821 2.829 0.1070 -0.2230 0.1071 42484TIP3 H184026 11.824 2.755 2.897 0.6299 -1.0261 -0.7482 42484TIP3 H284027 11.869 2.894 2.857 3.0625 -1.8716 -1.1164 42485TIP3 OH284028 4.890 0.670 12.748 -0.5596 -0.1642 -1.2874 42485TIP3 H184029 4.822 0.735 12.730 -0.0217 0.5286 -0.8977 42485TIP3 H284030 4.865 0.631 12.832 -1.2346 -0.9363 -1.8430 42486TIP3 OH284031 4.372 5.137 4.912 -0.2558 -0.2352 -0.1439 42486TIP3 H184032 4.423 5.058 4.897 0.4512 0.0294 0.7872 42486TIP3 H284033 4.434 5.199 4.950 -0.8758 0.6621 -0.5565 42487TIP3 OH284034 1.454 3.074 9.384 -0.4419 -0.5303 0.6041 42487TIP3 H184035 1.468 3.003 9.447 1.1813 -1.2438 -0.4784 42487TIP3 H284036 1.533 3.128 9.391 -1.2122 0.6375 0.6875 42488TIP3 OH284037 7.791 6.347 3.600 0.1945 -0.1486 0.0305 42488TIP3 H184038 7.862 6.301 3.645 1.8911 1.9305 -0.3627 42488TIP3 H284039 7.718 6.345 3.662 0.1776 -3.2432 0.0332 42489TIP3 OH284040 4.256 8.680 9.650 -0.1620 -0.1878 -0.2991 42489TIP3 H184041 4.235 8.643 9.564 3.1759 -2.3484 -0.3543 42489TIP3 H284042 4.280 8.771 9.632 -1.4562 -0.0003 -1.2770 42490TIP3 OH284043 0.281 10.591 2.719 -1.1562 -0.0975 0.0730 42490TIP3 H184044 0.203 10.575 2.667 -0.3393 -1.4289 -0.7808 42490TIP3 H284045 0.337 10.515 2.705 -0.3772 0.0579 1.9505 42491TIP3 OH284046 1.129 6.864 12.248 -0.2409 0.4402 -0.7830 42491TIP3 H184047 1.085 6.780 12.260 -1.9040 1.2031 -1.3383 42491TIP3 H284048 1.186 6.872 12.325 -3.4629 0.8723 1.7377 42492TIP3 OH284049 2.831 10.699 8.823 0.3456 0.7651 -0.0400 42492TIP3 H184050 2.833 10.750 8.904 -1.5312 0.9420 -0.0490 42492TIP3 H284051 2.748 10.724 8.782 0.5458 -0.4652 -1.2552 42493TIP3 OH284052 3.470 1.728 9.820 -0.0237 -0.5474 -0.4226 42493TIP3 H184053 3.552 1.777 9.831 0.5211 -1.1509 -1.6365 42493TIP3 H284054 3.402 1.794 9.831 0.6239 0.0269 0.2978 42494TIP3 OH284055 10.492 0.716 8.707 0.5874 -0.7033 0.0453 42494TIP3 H184056 10.587 0.723 8.697 0.3562 -0.3927 -2.5627 42494TIP3 H284057 10.461 0.806 8.707 0.1216 -0.8396 -1.6597 42495TIP3 OH284058 2.276 9.664 2.174 -0.2820 -0.7603 -0.0735 42495TIP3 H184059 2.325 9.745 2.187 -0.8793 -0.1507 -1.4435 42495TIP3 H284060 2.184 9.690 2.176 -0.4921 -1.4762 -0.0769 42496TIP3 OH284061 10.034 11.532 4.935 -0.1243 -0.5459 -0.1666 42496TIP3 H184062 9.984 11.454 4.911 -0.3137 -0.3196 -0.5137 42496TIP3 H284063 10.103 11.538 4.869 0.0163 -0.5377 -0.0193 42497TIP3 OH284064 1.159 5.123 11.345 0.2628 -0.3156 -0.2150 42497TIP3 H184065 1.158 5.186 11.274 0.5196 -1.6290 -1.4297 42497TIP3 H284066 1.129 5.172 11.422 -3.0126 0.4159 -1.8046 42498TIP3 OH284067 2.039 7.623 9.818 0.1570 -0.4701 -0.2402 42498TIP3 H184068 1.962 7.588 9.862 -1.1864 1.0988 -1.2316 42498TIP3 H284069 2.014 7.629 9.726 -0.0366 3.5591 -0.1119 42499TIP3 OH284070 8.112 2.679 9.840 0.6346 -0.0706 0.3058 42499TIP3 H184071 8.089 2.630 9.761 0.3655 -1.9457 1.4947 42499TIP3 H284072 8.204 2.703 9.827 0.2222 0.8169 -1.1398 42500TIP3 OH284073 3.559 2.637 2.354 -0.1239 0.5634 0.6458 42500TIP3 H184074 3.615 2.625 2.431 -1.0511 0.9177 1.4045 42500TIP3 H284075 3.617 2.622 2.280 1.0127 1.0566 1.3961 42501TIP3 OH284076 2.649 6.406 12.778 -0.1628 0.1259 -0.4077 42501TIP3 H184077 2.594 6.329 12.793 -0.0069 0.3205 1.4976 42501TIP3 H284078 2.602 6.477 12.823 0.6749 0.6970 -0.4188 42502TIP3 OH284079 9.232 7.631 11.765 0.1977 0.2294 -0.1824 42502TIP3 H184080 9.185 7.574 11.826 0.9931 -0.5494 -0.2678 42502TIP3 H284081 9.174 7.641 11.690 0.1042 -0.6018 -0.2299 42503TIP3 OH284082 6.794 11.863 0.704 -0.5093 0.1476 0.3148 42503TIP3 H184083 6.841 11.867 0.621 -1.1882 0.0948 -0.0834 42503TIP3 H284084 6.713 11.911 0.687 0.1709 1.8295 1.5219 42504TIP3 OH284085 9.313 4.013 0.786 0.1730 0.0980 0.2206 42504TIP3 H184086 9.357 3.928 0.778 1.0211 0.6574 -1.2917 42504TIP3 H284087 9.329 4.057 0.703 -0.3838 1.6997 0.9186 42505TIP3 OH284088 0.895 11.406 2.947 -0.1091 0.3073 -0.0356 42505TIP3 H184089 0.881 11.379 2.856 -1.6826 1.5879 -0.2182 42505TIP3 H284090 0.851 11.339 2.999 -0.9100 0.6117 -0.3161 42506TIP3 OH284091 11.233 10.395 12.451 0.0821 -0.5177 0.1162 42506TIP3 H184092 11.297 10.466 12.455 -0.1077 -0.4163 2.1533 42506TIP3 H284093 11.211 10.377 12.542 -2.3130 -0.9878 -0.4863 42507TIP3 OH284094 2.981 3.040 10.924 -0.0396 0.0531 0.0707 42507TIP3 H184095 2.918 3.107 10.952 -0.8551 -0.3083 -0.8092 42507TIP3 H284096 3.044 3.087 10.870 0.6777 0.4868 1.2631 42508TIP3 OH284097 5.791 1.304 2.349 -0.4253 -0.3913 -0.3988 42508TIP3 H184098 5.827 1.307 2.437 1.2584 -0.2012 -1.0537 42508TIP3 H284099 5.791 1.395 2.319 1.1881 -0.6893 -1.3982 42509TIP3 OH284100 11.506 4.535 10.989 0.6742 0.8215 0.0334 42509TIP3 H184101 11.439 4.467 10.993 0.4527 1.0779 0.8840 42509TIP3 H284102 11.570 4.511 11.056 0.6774 1.3592 0.2306 42510TIP3 OH284103 10.915 11.452 2.373 -0.6040 0.5371 -0.1921 42510TIP3 H184104 10.845 11.511 2.344 -0.8150 0.2442 -0.2926 42510TIP3 H284105 10.950 11.416 2.292 -3.3554 -2.7965 -0.1198 42511TIP3 OH284106 9.819 0.283 4.470 0.6780 -0.5013 0.4545 42511TIP3 H184107 9.821 0.360 4.527 0.5774 0.1432 -0.4042 42511TIP3 H284108 9.728 0.278 4.440 0.5992 -1.1702 0.7829 42512TIP3 OH284109 7.175 1.127 10.714 0.0614 -0.9742 -0.2313 42512TIP3 H184110 7.194 1.220 10.729 1.9288 -1.6820 2.8536 42512TIP3 H284111 7.183 1.115 10.620 2.3086 1.5528 -0.4785 42513TIP3 OH284112 5.909 7.808 1.187 -0.4099 -0.7967 -0.2746 42513TIP3 H184113 5.910 7.773 1.098 -1.7924 -3.0191 0.5115 42513TIP3 H284114 5.936 7.735 1.242 -0.9253 0.1181 1.2663 42514TIP3 OH284115 0.148 7.201 2.341 -0.5412 0.0453 0.2716 42514TIP3 H184116 0.062 7.184 2.382 -1.0112 0.8774 -0.3424 42514TIP3 H284117 0.170 7.290 2.369 -0.4466 0.2826 -0.5485 42515TIP3 OH284118 6.300 0.493 1.703 0.0162 0.4091 0.3654 42515TIP3 H184119 6.298 0.403 1.735 -1.0615 0.1658 -0.3269 42515TIP3 H284120 6.227 0.536 1.747 0.1616 0.7870 0.2399 42516TIP3 OH284121 2.746 11.371 2.342 0.3410 -0.0449 -0.2729 42516TIP3 H184122 2.685 11.338 2.276 0.1822 0.1434 -0.2221 42516TIP3 H284123 2.699 11.363 2.425 1.5028 -2.8422 0.2292 42517TIP3 OH284124 1.170 9.068 1.817 0.8195 0.0496 -0.3113 42517TIP3 H184125 1.247 9.122 1.835 -0.0148 0.7875 1.1924 42517TIP3 H284126 1.103 9.101 1.877 -0.4446 -1.0874 -1.0502 42518TIP3 OH284127 11.829 2.995 12.773 0.3836 -0.5046 -0.3441 42518TIP3 H184128 11.855 2.961 12.688 0.3806 0.2856 -0.6691 42518TIP3 H284129 11.796 2.919 12.820 0.9619 -1.0587 -0.8227 42519TIP3 OH284130 6.841 2.585 10.317 -0.2290 0.0283 -0.0104 42519TIP3 H184131 6.787 2.609 10.242 1.2683 -0.8481 -1.4164 42519TIP3 H284132 6.798 2.628 10.392 -2.6747 -0.3744 -1.0794 42520TIP3 OH284133 4.474 1.940 8.705 0.6386 -0.3231 0.1154 42520TIP3 H184134 4.554 1.900 8.671 1.6480 1.5817 0.0832 42520TIP3 H284135 4.440 1.992 8.632 1.2654 1.5503 1.1005 42521TIP3 OH284136 8.330 5.385 3.260 0.0934 -0.0191 0.0968 42521TIP3 H184137 8.285 5.444 3.320 -1.5125 -1.0173 -0.0848 42521TIP3 H284138 8.299 5.298 3.283 -0.0348 -0.4958 -1.7197 42522TIP3 OH284139 11.706 6.341 12.473 -0.6097 -0.1489 0.6956 42522TIP3 H184140 11.758 6.317 12.395 0.9510 -2.3765 2.2837 42522TIP3 H284141 11.639 6.273 12.478 -2.0228 1.1630 0.2138 42523TIP3 OH284142 7.786 10.377 11.912 0.4346 0.3619 0.3127 42523TIP3 H184143 7.782 10.309 11.979 -0.7155 1.0413 0.9556 42523TIP3 H284144 7.855 10.437 11.942 1.3363 -0.3953 -0.1742 42524TIP3 OH284145 4.528 5.079 11.781 0.4555 -0.1797 -0.7615 42524TIP3 H184146 4.614 5.105 11.747 0.9720 0.1215 0.7108 42524TIP3 H284147 4.486 5.160 11.806 0.0375 -0.3937 -0.7586 42525TIP3 OH284148 11.865 11.679 3.443 -0.1588 -0.2941 0.7245 42525TIP3 H184149 11.821 11.594 3.446 -1.0469 0.1781 1.3408 42525TIP3 H284150 11.958 11.658 3.447 -0.3917 -1.1990 1.6583 42526TIP3 OH284151 6.962 3.081 3.798 0.8020 0.3767 -0.1536 42526TIP3 H184152 6.998 3.016 3.858 -3.2235 -1.6525 0.4159 42526TIP3 H284153 6.942 3.156 3.854 2.4056 0.8404 -0.1654 42527TIP3 OH284154 10.955 11.737 0.802 -0.3705 0.1178 -0.0359 42527TIP3 H184155 10.865 11.705 0.797 -1.3876 1.9060 3.3941 42527TIP3 H284156 10.947 11.831 0.816 2.1148 0.5359 -0.9667 42528TIP3 OH284157 0.825 5.518 3.458 0.0838 0.1282 0.4041 42528TIP3 H184158 0.744 5.568 3.470 -0.6106 -0.6731 -0.6834 42528TIP3 H284159 0.871 5.564 3.388 -0.1903 -0.2959 -0.0633 42529TIP3 OH284160 5.835 2.491 3.666 -0.7234 0.1271 0.0544 42529TIP3 H184161 5.820 2.415 3.609 0.8257 -1.6309 1.7932 42529TIP3 H284162 5.931 2.497 3.672 -0.8378 1.0227 1.4441 42530TIP3 OH284163 8.158 8.596 2.672 -0.3567 -0.8401 -0.0436 42530TIP3 H184164 8.217 8.663 2.638 0.2478 -0.6556 1.3365 42530TIP3 H284165 8.080 8.644 2.700 -0.5122 -0.8989 -0.3618 42531TIP3 OH284166 1.913 6.879 10.966 -0.0635 -0.1976 -0.3111 42531TIP3 H184167 1.927 6.865 11.059 -0.6134 0.7625 -0.0750 42531TIP3 H284168 1.833 6.829 10.946 -0.5709 0.4948 -0.0275 42532TIP3 OH284169 7.307 11.299 12.033 0.3560 0.3339 -0.5622 42532TIP3 H184170 7.278 11.245 11.959 0.3887 -0.2022 -0.1866 42532TIP3 H284171 7.375 11.248 12.075 0.3704 0.6598 -0.1859 42533TIP3 OH284172 1.476 2.798 12.497 0.1965 0.0506 0.0871 42533TIP3 H184173 1.510 2.883 12.467 -0.9829 0.1283 -1.1251 42533TIP3 H284174 1.470 2.745 12.417 -1.3928 -0.3362 0.4296 42534TIP3 OH284175 3.757 4.400 2.065 -0.4418 0.3202 -0.1981 42534TIP3 H184176 3.760 4.456 1.988 -1.3212 -0.2688 -0.6811 42534TIP3 H284177 3.671 4.358 2.061 -0.3921 0.0605 0.9492 42535TIP3 OH284178 3.754 3.065 7.695 -0.3904 0.3524 0.4100 42535TIP3 H184179 3.845 3.048 7.672 -1.0168 -0.8348 -1.4154 42535TIP3 H284180 3.736 3.153 7.661 -0.2151 0.1435 -0.2453 42536TIP3 OH284181 7.894 11.166 12.993 -0.3511 -0.4188 -0.0338 42536TIP3 H184182 7.979 11.207 12.980 0.6361 -1.2345 2.9428 42536TIP3 H284183 7.844 11.231 13.043 -0.4397 -0.9966 0.6501 42537TIP3 OH284184 11.213 2.546 12.835 0.2698 -0.3854 0.6464 42537TIP3 H184185 11.301 2.532 12.801 -0.1155 -2.7401 0.4440 42537TIP3 H284186 11.162 2.572 12.758 0.2876 -1.5373 0.2190 42538TIP3 OH284187 4.061 5.323 0.543 -0.4072 0.4551 0.0513 42538TIP3 H184188 4.025 5.410 0.530 -0.3270 0.4338 -0.3263 42538TIP3 H284189 4.070 5.314 0.638 -0.7715 0.7111 0.1107 42539TIP3 OH284190 0.458 8.978 8.503 0.4233 0.3270 -0.0636 42539TIP3 H184191 0.488 8.890 8.523 -1.6289 -0.2977 0.5236 42539TIP3 H284192 0.491 8.996 8.415 -0.3797 -1.6506 -0.8154 42540TIP3 OH284193 7.794 3.079 2.380 0.0997 0.2931 -0.1152 42540TIP3 H184194 7.838 3.054 2.299 -0.0717 -1.6999 0.3622 42540TIP3 H284195 7.702 3.089 2.354 -0.1256 -1.3276 0.0011 42541TIP3 OH284196 7.175 8.187 1.578 -0.1528 0.2711 0.2517 42541TIP3 H184197 7.094 8.229 1.605 0.6727 1.8196 0.4932 42541TIP3 H284198 7.188 8.217 1.488 0.2669 0.2469 0.3012 42542TIP3 OH284199 4.733 0.199 10.755 -0.6754 -0.4074 -0.6022 42542TIP3 H184200 4.762 0.121 10.802 -2.5681 0.1674 1.6918 42542TIP3 H284201 4.799 0.265 10.775 -0.2773 -0.7788 -0.6686 42543TIP3 OH284202 7.830 3.608 0.109 -0.1302 -0.2317 -0.2267 42543TIP3 H184203 7.876 3.692 0.114 0.5770 -0.6077 -0.4260 42543TIP3 H284204 7.872 3.553 0.174 -1.8771 0.1579 1.3048 42544TIP3 OH284205 2.381 8.486 1.237 -0.8866 -0.0197 -0.2686 42544TIP3 H184206 2.317 8.415 1.232 -0.2040 -0.7394 0.6753 42544TIP3 H284207 2.465 8.443 1.218 -0.7788 1.1021 -2.5237 42545TIP3 OH284208 8.592 6.308 0.804 -0.4371 0.0783 0.3797 42545TIP3 H184209 8.573 6.216 0.822 0.5213 0.2261 2.4382 42545TIP3 H284210 8.666 6.329 0.861 0.4318 1.7048 -1.2517 42546TIP3 OH284211 1.730 9.269 10.458 0.7236 0.0015 -0.5811 42546TIP3 H184212 1.823 9.289 10.447 1.3633 -0.0241 3.4481 42546TIP3 H284213 1.728 9.176 10.480 -0.3284 -0.0487 -0.8274 42547TIP3 OH284214 3.102 2.812 4.191 0.3418 0.5925 0.2031 42547TIP3 H184215 3.165 2.820 4.119 0.5535 2.0883 0.5269 42547TIP3 H284216 3.125 2.730 4.235 -0.5425 -1.0208 -2.1063 42548TIP3 OH284217 7.122 10.193 2.212 0.1237 -0.3154 0.0105 42548TIP3 H184218 7.104 10.190 2.306 -1.4825 0.3537 -0.2462 42548TIP3 H284219 7.161 10.279 2.198 0.4812 -0.4643 0.0687 42549TIP3 OH284220 10.550 6.069 3.146 0.1709 0.3368 -0.3561 42549TIP3 H184221 10.642 6.052 3.166 -0.1243 -0.3883 0.4467 42549TIP3 H284222 10.546 6.070 3.051 1.1215 1.0180 -0.3944 42550TIP3 OH284223 9.124 4.892 0.749 -0.1456 -0.3271 -0.3752 42550TIP3 H184224 9.072 4.961 0.708 0.2220 -0.9672 -2.0126 42550TIP3 H284225 9.206 4.891 0.700 -0.2392 -2.0753 -0.5804 42551TIP3 OH284226 5.253 3.088 3.386 0.0786 -0.1837 0.9852 42551TIP3 H184227 5.271 3.171 3.344 1.4309 -0.3362 1.2245 42551TIP3 H284228 5.158 3.080 3.383 0.0736 -0.2143 -2.0816 42552TIP3 OH284229 3.411 10.929 3.620 0.0136 -0.2575 0.3602 42552TIP3 H184230 3.382 10.879 3.697 0.0261 -2.6989 -1.1073 42552TIP3 H284231 3.484 10.879 3.584 0.2288 0.9891 -1.0701 42553TIP3 OH284232 2.342 9.216 9.682 -0.2709 0.0614 0.1195 42553TIP3 H184233 2.364 9.168 9.761 -1.3146 -0.0877 0.3336 42553TIP3 H284234 2.283 9.285 9.711 1.9964 2.2051 -0.0042 42554TIP3 OH284235 1.111 10.450 11.862 -0.0391 -0.4151 -0.2732 42554TIP3 H184236 1.092 10.385 11.929 1.6797 0.0228 0.7234 42554TIP3 H284237 1.052 10.523 11.881 1.3701 0.2912 1.7414 42555TIP3 OH284238 10.558 11.820 12.040 -0.2833 0.2665 -0.6394 42555TIP3 H184239 10.527 11.854 12.124 0.9582 0.2625 -0.1572 42555TIP3 H284240 10.588 11.898 11.993 0.1410 0.1371 -0.5864 42556TIP3 OH284241 1.399 4.881 1.081 -0.0172 -0.4564 -0.2335 42556TIP3 H184242 1.400 4.841 1.167 -0.1569 -0.5768 -0.2887 42556TIP3 H284243 1.482 4.852 1.041 0.2542 -0.0409 0.0240 42557TIP3 OH284244 5.864 4.404 2.038 -0.1973 -0.3489 -0.0404 42557TIP3 H184245 5.889 4.469 1.973 -4.2850 0.1520 -1.4005 42557TIP3 H284246 5.824 4.455 2.109 0.8110 -1.1644 1.1677 42558TIP3 OH284247 0.960 8.782 0.408 -0.1818 -0.0443 -0.0680 42558TIP3 H184248 0.943 8.725 0.333 -0.7045 -0.2790 0.2236 42558TIP3 H284249 0.975 8.721 0.481 -1.6901 0.1782 0.4569 42559TIP3 OH284250 2.665 8.975 4.686 -0.3653 0.0030 0.0970 42559TIP3 H184251 2.748 9.022 4.681 -0.2854 -0.2249 -0.8857 42559TIP3 H284252 2.599 9.045 4.691 -0.0498 0.2398 3.8751 42560TIP3 OH284253 10.632 11.888 0.912 0.7422 0.2825 -1.1807 42560TIP3 H184254 10.655 11.795 0.905 2.9658 0.6882 -0.1119 42560TIP3 H284255 10.644 11.922 0.823 -2.4489 -0.8401 -2.1800 42561TIP3 OH284256 5.392 4.011 2.574 0.0766 0.2703 0.0934 42561TIP3 H184257 5.361 3.925 2.602 0.2934 -0.2485 -1.1663 42561TIP3 H284258 5.369 4.070 2.645 -1.7214 -0.5079 0.2034 42562TIP3 OH284259 7.986 2.167 9.560 0.3150 -0.5591 -0.1539 42562TIP3 H184260 8.023 2.214 9.485 0.2358 0.2885 0.3286 42562TIP3 H284261 8.041 2.089 9.569 -0.0063 -0.9648 -1.4260 42563TIP3 OH284262 3.585 1.273 1.462 -0.7239 -0.5138 0.5762 42563TIP3 H184263 3.631 1.241 1.384 1.0186 0.6727 1.0416 42563TIP3 H284264 3.540 1.352 1.432 2.8855 2.1218 1.3435 42564TIP3 OH284265 1.421 9.839 9.259 -0.0778 0.3173 0.7056 42564TIP3 H184266 1.369 9.765 9.228 -0.0967 0.0836 1.2895 42564TIP3 H284267 1.404 9.909 9.195 0.9291 -0.5526 -0.5795 42565TIP3 OH284268 1.107 6.151 10.320 0.4376 0.0696 -0.3214 42565TIP3 H184269 1.173 6.158 10.251 -0.4937 2.0685 -1.0822 42565TIP3 H284270 1.059 6.233 10.316 -0.0220 0.0242 2.3741 42566TIP3 OH284271 4.197 3.015 1.498 -0.3273 -0.3622 -0.0175 42566TIP3 H184272 4.127 2.953 1.518 -1.2409 0.5591 -0.2363 42566TIP3 H284273 4.193 3.080 1.568 0.9326 -0.7855 0.4735 42567TIP3 OH284274 4.269 10.845 0.127 -0.4812 0.0998 -0.0959 42567TIP3 H184275 4.349 10.894 0.149 -0.4720 0.4234 -0.8370 42567TIP3 H284276 4.200 10.911 0.128 -0.4772 0.1323 -1.0417 42568TIP3 OH284277 6.861 2.153 3.133 0.1760 0.2539 0.4223 42568TIP3 H184278 6.796 2.118 3.072 -1.5118 0.5658 1.9471 42568TIP3 H284279 6.921 2.080 3.149 -0.3615 -0.3571 -0.2596 42569TIP3 OH284280 10.941 5.462 1.508 -0.4269 -0.5085 0.6325 42569TIP3 H184281 10.992 5.534 1.547 -0.5500 -0.7401 1.2315 42569TIP3 H284282 10.860 5.461 1.558 -0.1475 -1.5009 1.0901 42570TIP3 OH284283 10.556 9.150 5.322 0.5343 0.0143 -0.2817 42570TIP3 H184284 10.519 9.066 5.350 1.2996 -0.0531 0.5831 42570TIP3 H284285 10.488 9.189 5.267 0.1906 -1.1975 -0.7586 42571TIP3 OH284286 4.998 7.951 2.115 -0.0360 -0.3504 -0.2944 42571TIP3 H184287 4.929 8.013 2.092 1.3163 1.0272 -0.8277 42571TIP3 H284288 5.045 7.937 2.033 -0.5397 -2.4332 -0.2721 42572TIP3 OH284289 8.222 3.185 0.454 0.2756 -0.2365 -0.3429 42572TIP3 H184290 8.151 3.249 0.442 -0.7501 -1.0264 1.1690 42572TIP3 H284291 8.298 3.226 0.413 -0.9030 0.8932 -1.5291 42573TIP3 OH284292 3.220 0.673 4.841 0.2210 0.3866 0.3673 42573TIP3 H184293 3.248 0.664 4.932 -0.5863 -0.6453 0.5356 42573TIP3 H284294 3.277 0.614 4.793 -1.0936 -1.1730 0.6138 42574TIP3 OH284295 8.976 6.134 10.739 -0.0277 0.0447 0.6742 42574TIP3 H184296 8.920 6.174 10.805 -0.2545 0.7032 0.0924 42574TIP3 H284297 9.030 6.071 10.787 -1.8662 -1.2529 1.1193 42575TIP3 OH284298 9.392 2.368 1.680 0.0023 0.9073 0.9600 42575TIP3 H184299 9.333 2.399 1.612 1.0923 0.3712 -0.2771 42575TIP3 H284300 9.378 2.428 1.754 -0.0065 2.5326 -0.3171 42576TIP3 OH284301 5.743 3.662 1.499 -0.5153 0.1769 0.2535 42576TIP3 H184302 5.698 3.579 1.486 0.3497 0.0392 -2.4172 42576TIP3 H284303 5.709 3.720 1.431 -0.1968 1.6476 1.2775 42577TIP3 OH284304 1.845 10.196 1.639 -0.2854 -0.3272 -0.2078 42577TIP3 H184305 1.852 10.124 1.702 -0.4571 -0.7623 -0.6856 42577TIP3 H284306 1.773 10.250 1.673 -0.2808 -0.4819 0.0516 42578TIP3 OH284307 0.126 0.252 9.529 0.4518 0.0501 -0.1598 42578TIP3 H184308 0.175 0.220 9.454 1.2516 -0.3651 0.5210 42578TIP3 H284309 0.192 0.263 9.598 -0.4842 -1.1638 0.9890 42579TIP3 OH284310 11.102 6.105 2.148 0.2291 0.3255 0.5524 42579TIP3 H184311 11.112 6.200 2.137 1.1910 0.0112 -1.8923 42579TIP3 H284312 11.012 6.087 2.121 0.6608 0.3410 -0.9755 42580TIP3 OH284313 8.438 2.008 12.557 -0.6061 0.4456 0.8569 42580TIP3 H184314 8.484 1.924 12.549 -0.5666 0.6575 -2.1616 42580TIP3 H284315 8.477 2.048 12.635 2.5313 -0.5029 -0.0507 42581TIP3 OH284316 5.581 2.251 8.983 -0.0696 -0.0653 -0.2209 42581TIP3 H184317 5.614 2.300 9.058 -2.1700 1.6557 -0.3229 42581TIP3 H284318 5.586 2.312 8.910 -1.3662 -0.4849 -0.6880 42582TIP3 OH284319 5.300 2.805 4.183 0.0780 0.0497 0.4162 42582TIP3 H184320 5.295 2.849 4.268 2.5995 -0.9296 1.1841 42582TIP3 H284321 5.373 2.847 4.138 -2.2647 1.7321 -2.1166 42583TIP3 OH284322 7.730 11.345 9.231 -0.3557 0.3238 -0.2624 42583TIP3 H184323 7.713 11.437 9.249 -2.1333 -0.0357 0.1150 42583TIP3 H284324 7.806 11.323 9.285 -0.2567 1.4105 0.0652 42584TIP3 OH284325 6.965 11.552 1.345 0.5130 -0.1344 0.2932 42584TIP3 H184326 6.996 11.592 1.263 1.9481 2.0184 1.7891 42584TIP3 H284327 7.045 11.527 1.391 -0.2735 -1.1554 1.1424 42585TIP3 OH284328 3.358 0.488 8.554 0.1021 -0.3920 0.2214 42585TIP3 H184329 3.402 0.511 8.472 0.5042 0.2621 0.6067 42585TIP3 H284330 3.336 0.572 8.594 1.1998 -0.6569 1.4580 42586TIP3 OH284331 0.446 7.589 12.088 -0.4950 -0.3779 0.3629 42586TIP3 H184332 0.531 7.578 12.132 -0.5958 1.4258 1.1136 42586TIP3 H284333 0.412 7.500 12.078 1.2775 -1.1045 0.4493 42587TIP3 OH284334 6.870 11.484 2.295 -0.5364 -0.2884 -0.0250 42587TIP3 H184335 6.820 11.537 2.357 -1.1933 -0.1828 -0.6284 42587TIP3 H284336 6.947 11.537 2.274 -1.9343 1.1807 -1.8029 42588TIP3 OH284337 11.792 10.836 10.798 0.3649 0.2384 0.0291 42588TIP3 H184338 11.751 10.919 10.823 3.5040 1.1702 2.9420 42588TIP3 H284339 11.773 10.777 10.871 0.0395 -0.9196 -0.9634 42589TIP3 OH284340 10.393 2.246 2.912 -0.2137 -0.4570 -0.3477 42589TIP3 H184341 10.319 2.269 2.968 -0.7915 -3.2861 0.2196 42589TIP3 H284342 10.365 2.269 2.824 -0.6206 1.0238 0.1376 42590TIP3 OH284343 3.812 8.323 9.275 0.2582 -0.4939 -0.3898 42590TIP3 H184344 3.903 8.350 9.267 -0.0313 0.1130 -1.9594 42590TIP3 H284345 3.776 8.380 9.343 0.1884 1.7644 -2.2154 42591TIP3 OH284346 5.576 7.644 8.119 -0.0203 -0.3490 -0.4836 42591TIP3 H184347 5.666 7.674 8.111 0.1489 -0.6727 0.1355 42591TIP3 H284348 5.532 7.677 8.041 0.1170 1.6559 0.2439 42592TIP3 OH284349 11.647 3.864 2.106 0.2498 0.1677 -0.0159 42592TIP3 H184350 11.670 3.928 2.038 -1.0833 0.5815 -0.1084 42592TIP3 H284351 11.649 3.780 2.061 -2.1630 0.5849 -1.0367 42593TIP3 OH284352 4.110 10.276 3.568 0.4917 -0.0770 0.0023 42593TIP3 H184353 4.027 10.228 3.575 0.8446 -0.6088 0.7675 42593TIP3 H284354 4.163 10.224 3.508 0.1599 0.4411 -0.7489 42594TIP3 OH284355 11.072 3.300 10.283 1.1519 0.2486 -0.1146 42594TIP3 H184356 11.020 3.344 10.217 0.7801 0.5776 0.3932 42594TIP3 H284357 11.080 3.210 10.251 -0.7912 -0.1455 0.3985 42595TIP3 OH284358 7.766 1.322 3.855 0.0471 0.2131 0.3458 42595TIP3 H184359 7.681 1.315 3.899 -1.0658 -1.8776 -1.9253 42595TIP3 H284360 7.764 1.407 3.811 -1.0742 0.0032 -0.0254 42596TIP3 OH284361 0.968 9.347 8.578 -0.4061 0.3907 0.0743 42596TIP3 H184362 1.024 9.422 8.559 0.7852 -0.2286 1.0322 42596TIP3 H284363 1.001 9.277 8.522 -2.0605 0.7631 -1.4654 42597TIP3 OH284364 2.453 8.099 2.003 0.2939 0.5629 0.0842 42597TIP3 H184365 2.483 8.009 1.994 1.4127 0.5958 2.5634 42597TIP3 H284366 2.534 8.151 2.007 -0.0476 1.0803 3.1088 42598TIP3 OH284367 10.732 2.274 9.519 0.3047 0.3043 0.3079 42598TIP3 H184368 10.719 2.234 9.433 -1.5399 2.3301 -0.4525 42598TIP3 H284369 10.806 2.334 9.506 -1.2641 2.1660 -0.5532 42599TIP3 OH284370 8.801 9.569 11.143 -0.7326 -0.6808 0.4017 42599TIP3 H184371 8.879 9.624 11.131 -0.3172 -1.1751 0.8335 42599TIP3 H284372 8.789 9.565 11.237 -0.5337 -1.6526 0.3894 42600TIP3 OH284373 10.029 1.125 3.576 -0.2394 -0.8743 0.6861 42600TIP3 H184374 9.961 1.118 3.508 -0.2249 -0.8847 0.6727 42600TIP3 H284375 10.039 1.219 3.590 -0.0677 -0.8628 0.4983 42601TIP3 OH284376 3.146 1.375 12.940 0.9898 -0.0107 -0.3380 42601TIP3 H184377 3.216 1.309 12.951 0.3949 -0.5337 0.4400 42601TIP3 H284378 3.113 1.389 13.029 -0.0900 0.0089 -0.7293 42602TIP3 OH284379 8.311 11.586 2.287 0.2606 0.3351 0.0313 42602TIP3 H184380 8.349 11.657 2.235 0.4226 0.0988 -0.1798 42602TIP3 H284381 8.234 11.558 2.238 -1.2280 1.9597 1.3144 42603TIP3 OH284382 1.898 9.463 3.841 -0.0323 -0.2611 0.8367 42603TIP3 H184383 1.827 9.405 3.812 1.1608 -1.4608 0.2482 42603TIP3 H284384 1.920 9.432 3.928 0.2132 -0.3150 0.7550 42604TIP3 OH284385 7.527 8.443 3.188 -0.3454 1.0432 -0.0322 42604TIP3 H184386 7.559 8.357 3.160 1.0038 1.5099 -0.0416 42604TIP3 H284387 7.581 8.505 3.138 0.8262 1.9059 2.1752 42605TIP3 OH284388 5.661 9.018 0.255 0.3277 0.3628 0.2543 42605TIP3 H184389 5.634 9.029 0.346 -0.9728 -0.6112 0.0220 42605TIP3 H284390 5.637 9.101 0.213 -1.2123 -0.0041 0.3413 42606TIP3 OH284391 10.174 11.599 11.975 -0.1322 0.1109 -0.1522 42606TIP3 H184392 10.199 11.656 11.903 0.1575 0.2168 0.0305 42606TIP3 H284393 10.242 11.532 11.978 1.1201 1.3730 1.4485 42607TIP3 OH284394 0.714 2.317 0.690 0.0598 0.3024 -0.3260 42607TIP3 H184395 0.776 2.341 0.759 -0.4298 -0.7940 0.5241 42607TIP3 H284396 0.758 2.249 0.640 0.6178 1.4486 -1.4461 42608TIP3 OH284397 2.921 7.486 1.330 -0.7070 -0.1430 0.0242 42608TIP3 H184398 2.852 7.421 1.348 -0.5067 -0.0623 1.1365 42608TIP3 H284399 2.963 7.501 1.414 -0.6073 1.2887 -0.2506 42609TIP3 OH284400 3.559 8.922 3.072 -0.3305 0.8827 0.6257 42609TIP3 H184401 3.465 8.907 3.083 -0.0204 -1.0345 1.1151 42609TIP3 H284402 3.580 8.881 2.988 0.1997 0.4927 0.9359 42610TIP3 OH284403 7.243 6.315 12.567 0.2788 -0.1831 0.4102 42610TIP3 H184404 7.335 6.297 12.549 -0.4093 -0.6059 -3.6978 42610TIP3 H284405 7.229 6.404 12.533 -1.0231 -0.5244 0.0019 42611TIP3 OH284406 6.767 8.239 2.705 0.3786 -0.1478 0.2913 42611TIP3 H184407 6.713 8.275 2.634 -1.4724 -2.3186 0.5037 42611TIP3 H284408 6.812 8.164 2.666 0.0689 -0.7970 1.1640 42612TIP3 OH284409 6.223 6.225 9.573 -0.1887 0.5540 0.2388 42612TIP3 H184410 6.150 6.168 9.549 -0.6253 0.8849 0.7482 42612TIP3 H284411 6.192 6.273 9.650 0.7309 0.3833 0.7318 42613TIP3 OH284412 1.840 1.799 8.965 -0.3320 -0.2444 -0.1468 42613TIP3 H184413 1.921 1.763 8.930 0.3610 -0.6813 1.8082 42613TIP3 H284414 1.785 1.722 8.983 0.1321 -0.2230 1.5761 42614TIP3 OH284415 4.516 9.932 4.125 -0.6616 -0.4607 0.3825 42614TIP3 H184416 4.559 9.884 4.196 -1.9468 -0.9671 0.8466 42614TIP3 H284417 4.540 10.024 4.141 1.1600 -0.8159 -0.0504 42615TIP3 OH284418 3.229 3.237 2.269 -0.3915 -0.2889 -0.3718 42615TIP3 H184419 3.275 3.153 2.271 2.6363 1.1975 2.0241 42615TIP3 H284420 3.272 3.287 2.199 -1.3335 -0.2859 -0.9654 42616TIP3 OH284421 7.222 6.617 12.533 -0.5124 -0.4104 0.1550 42616TIP3 H184422 7.134 6.615 12.571 0.9335 -0.3021 3.9765 42616TIP3 H284423 7.255 6.705 12.551 0.2064 -0.2145 -1.8427 42617TIP3 OH284424 10.766 4.159 8.188 0.2374 0.0886 -0.2081 42617TIP3 H184425 10.746 4.076 8.231 3.0155 -2.1478 -2.8396 42617TIP3 H284426 10.860 4.170 8.199 0.1044 2.4066 -0.8114 42618TIP3 OH284427 5.151 11.253 2.672 -0.2217 0.7622 -0.3367 42618TIP3 H184428 5.098 11.310 2.728 -0.8047 3.1254 -3.0573 42618TIP3 H284429 5.240 11.263 2.705 -0.7636 0.4711 1.3548 42619TIP3 OH284430 11.470 2.127 2.056 0.1413 -0.4352 0.5211 42619TIP3 H184431 11.382 2.108 2.090 0.2265 -1.1821 0.3383 42619TIP3 H284432 11.517 2.044 2.063 0.4160 -0.3991 -0.6771 42620TIP3 OH284433 3.207 2.520 8.734 -0.0422 -0.2598 0.2889 42620TIP3 H184434 3.224 2.568 8.653 -0.6153 -0.4897 0.0313 42620TIP3 H284435 3.255 2.569 8.801 -1.1252 1.0794 0.1456 42621TIP3 OH284436 8.552 1.840 2.775 0.0551 0.0598 -0.0560 42621TIP3 H184437 8.516 1.752 2.762 0.5783 -0.0691 -0.6585 42621TIP3 H284438 8.606 1.832 2.853 1.4609 -0.5939 -1.0542 42622TIP3 OH284439 3.199 3.771 2.818 0.3206 -0.3598 0.1388 42622TIP3 H184440 3.270 3.835 2.831 -0.0416 -0.1000 0.9188 42622TIP3 H284441 3.156 3.799 2.737 -1.9117 2.4664 2.1036 42623TIP3 OH284442 6.570 3.256 3.944 -0.1516 -0.3194 -0.2498 42623TIP3 H184443 6.552 3.247 4.038 -2.0689 -2.0860 -0.7150 42623TIP3 H284444 6.517 3.330 3.916 2.3087 1.8295 0.4278 42624TIP3 OH284445 11.336 3.218 3.036 -0.2320 -0.5014 -0.7847 42624TIP3 H184446 11.363 3.144 3.091 1.3763 1.4422 1.2094 42624TIP3 H284447 11.258 3.253 3.080 1.6824 1.7262 1.0875 42625TIP3 OH284448 7.089 3.219 4.826 -0.1357 0.4682 -0.1365 42625TIP3 H184449 7.169 3.267 4.848 -0.9507 2.4742 -1.2680 42625TIP3 H284450 7.068 3.170 4.905 2.4453 -0.5213 0.0399 42626TIP3 OH284451 10.448 2.906 3.802 0.4071 0.0039 0.5281 42626TIP3 H184452 10.507 2.937 3.871 0.4968 -1.8835 1.3758 42626TIP3 H284453 10.374 2.868 3.849 0.0585 -0.5329 -0.4356 42627TIP3 OH284454 5.467 2.272 4.764 -0.1656 -0.3136 0.3141 42627TIP3 H184455 5.524 2.199 4.741 2.5782 1.7661 0.0360 42627TIP3 H284456 5.498 2.302 4.849 -1.3373 0.4453 0.5100 42628TIP3 OH284457 11.768 10.775 10.056 -0.3108 -0.1228 0.0713 42628TIP3 H184458 11.681 10.802 10.026 0.3608 1.6437 -0.3683 42628TIP3 H284459 11.763 10.777 10.151 -1.3505 -2.1445 0.1167 42629TIP3 OH284460 1.434 0.592 0.620 0.1348 -0.0070 -0.1380 42629TIP3 H184461 1.388 0.519 0.660 2.3895 -0.8335 1.1316 42629TIP3 H284462 1.498 0.620 0.686 1.8938 0.6189 -1.9743 42630TIP3 OH284463 4.017 8.336 10.066 0.6574 0.2736 -0.3402 42630TIP3 H184464 3.970 8.420 10.067 1.9227 1.0059 -0.6132 42630TIP3 H284465 3.956 8.275 10.024 -0.1952 1.0968 -0.3347 42631TIP3 OH284466 11.378 2.922 13.041 -0.1553 0.1101 -0.0853 42631TIP3 H184467 11.292 2.906 13.001 0.6232 0.9272 -2.2137 42631TIP3 H284468 11.435 2.943 12.968 1.1092 2.9472 1.5523 42632TIP3 OH284469 0.545 1.862 3.756 -0.2996 -0.3999 -0.1980 42632TIP3 H184470 0.536 1.935 3.817 1.4317 0.5472 -0.9999 42632TIP3 H284471 0.491 1.887 3.681 0.3637 0.1428 -0.5121 42633TIP3 OH284472 6.255 2.878 1.352 -0.0026 0.7138 -0.1298 42633TIP3 H184473 6.333 2.901 1.301 0.7092 0.9944 1.0663 42633TIP3 H284474 6.289 2.842 1.434 -1.1183 -1.0986 -0.4059 42634TIP3 OH284475 1.689 -0.018 9.855 -0.1649 -0.0598 -0.0745 42634TIP3 H184476 1.756 0.030 9.808 0.2743 0.6119 1.1731 42634TIP3 H284477 1.610 0.035 9.846 -0.4743 -0.6823 -1.2609 42635TIP3 OH284478 2.940 8.912 12.097 0.0772 -0.1939 0.0034 42635TIP3 H184479 2.924 9.002 12.126 -0.7603 0.1715 -1.4913 42635TIP3 H284480 2.989 8.872 12.169 0.2276 1.3719 0.8147 42636TIP3 OH284481 2.365 7.383 9.139 0.6392 0.3729 -0.1376 42636TIP3 H184482 2.378 7.293 9.167 0.7212 0.4426 0.0452 42636TIP3 H284483 2.378 7.381 9.044 -1.0025 -0.1300 -0.3914 42637TIP3 OH284484 3.886 10.087 1.233 0.9864 -0.2487 0.0422 42637TIP3 H184485 3.834 10.156 1.273 -1.2023 -1.5581 -0.3745 42637TIP3 H284486 3.977 10.109 1.254 0.2741 2.0620 0.9238 42638TIP3 OH284487 11.297 0.685 10.240 0.3489 -0.2286 0.1768 42638TIP3 H184488 11.369 0.665 10.299 0.1370 -0.7580 0.2564 42638TIP3 H284489 11.269 0.600 10.206 -1.4171 -0.2479 1.5221 42639TIP3 OH284490 2.035 3.794 0.435 -0.0064 -0.1329 -0.3268 42639TIP3 H184491 2.011 3.852 0.507 -1.2225 -0.0343 -0.8022 42639TIP3 H284492 1.976 3.719 0.443 2.8592 -2.4542 1.5766 42640TIP3 OH284493 10.636 0.747 2.235 -0.2294 0.4059 -0.4286 42640TIP3 H184494 10.694 0.780 2.166 -0.5834 1.5515 -0.2010 42640TIP3 H284495 10.690 0.688 2.285 0.8700 1.6911 -0.0362 42641TIP3 OH284496 5.130 1.963 11.160 0.1530 0.4172 -0.3596 42641TIP3 H184497 5.091 1.949 11.247 0.9408 1.2138 0.1366 42641TIP3 H284498 5.216 1.999 11.178 0.5609 0.0469 -1.4754 42642TIP3 OH284499 3.902 2.689 0.370 -0.6515 0.2928 -0.3357 42642TIP3 H184500 3.857 2.773 0.379 0.3853 0.8611 -0.2566 42642TIP3 H284501 3.907 2.675 0.275 -3.3425 -1.1151 -0.3470 42643TIP3 OH284502 3.806 11.236 8.977 -0.2135 -0.1518 -0.2917 42643TIP3 H184503 3.837 11.262 8.891 -0.1325 -2.2646 -0.9636 42643TIP3 H284504 3.836 11.146 8.987 0.4750 0.2988 2.3061 42644TIP3 OH284505 2.991 1.873 12.761 -0.2890 0.4977 0.2849 42644TIP3 H184506 3.069 1.844 12.714 -0.7563 -0.0279 -0.1803 42644TIP3 H284507 2.918 1.833 12.714 -0.7859 0.2023 1.2818 42645TIP3 OH284508 7.550 5.191 2.281 0.2022 0.0249 0.4657 42645TIP3 H184509 7.457 5.171 2.271 -0.0638 1.7830 -1.3536 42645TIP3 H284510 7.551 5.264 2.343 0.2437 0.7201 -0.3395 42646TIP3 OH284511 0.492 7.930 11.541 0.4139 0.3928 0.1564 42646TIP3 H184512 0.510 7.890 11.456 1.4790 0.2754 0.4299 42646TIP3 H284513 0.409 7.978 11.528 -0.8529 -1.7712 -0.2146 42647TIP3 OH284514 3.961 11.631 10.323 0.0778 -0.6394 -0.9913 42647TIP3 H184515 4.047 11.607 10.288 0.0278 -1.0835 -0.8225 42647TIP3 H284516 3.970 11.622 10.418 0.6631 2.0233 -0.7235 42648TIP3 OH284517 6.669 8.022 0.770 -0.0742 -0.4787 0.2051 42648TIP3 H184518 6.598 7.963 0.796 -0.1362 -0.6218 -0.2877 42648TIP3 H284519 6.720 7.971 0.706 0.5773 -0.4505 0.6810 42649TIP3 OH284520 6.488 2.620 1.787 0.2209 -0.1127 -0.7480 42649TIP3 H184521 6.571 2.666 1.778 -0.2031 0.8414 -0.0340 42649TIP3 H284522 6.508 2.529 1.767 1.4728 0.0746 -0.4054 42650TIP3 OH284523 5.244 9.624 11.522 -0.0760 0.3715 0.0666 42650TIP3 H184524 5.208 9.707 11.490 -2.3915 -0.0642 1.2976 42650TIP3 H284525 5.173 9.585 11.573 2.2087 -0.6385 2.7116 42651TIP3 OH284526 10.229 2.664 12.424 0.3606 -0.2347 0.0470 42651TIP3 H184527 10.179 2.631 12.349 2.5471 -0.7695 -1.2837 42651TIP3 H284528 10.304 2.605 12.430 2.3398 2.1422 0.0825 42652TIP3 OH284529 11.635 8.409 3.701 0.8303 -0.2804 -0.2931 42652TIP3 H184530 11.570 8.363 3.754 0.0450 -0.0819 -1.0646 42652TIP3 H284531 11.713 8.354 3.706 1.0027 0.0645 1.6098 42653TIP3 OH284532 7.485 9.649 8.903 -0.2596 -0.2498 -0.2686 42653TIP3 H184533 7.474 9.609 8.817 -2.6832 1.4981 -0.8654 42653TIP3 H284534 7.547 9.721 8.888 -0.2934 -0.2559 -0.4379 42654TIP3 OH284535 9.923 10.844 0.952 -0.1647 0.3506 -0.7162 42654TIP3 H184536 9.831 10.861 0.929 -1.2552 -0.7150 2.3665 42654TIP3 H284537 9.948 10.771 0.896 -1.8486 -0.5811 -0.3223 42655TIP3 OH284538 11.008 6.345 12.849 -0.5608 0.5688 0.7324 42655TIP3 H184539 11.049 6.259 12.851 1.4122 1.4744 1.0365 42655TIP3 H284540 11.000 6.366 12.756 -3.0664 -0.7795 0.5368 42656TIP3 OH284541 5.110 5.903 3.856 -0.7010 0.2023 0.1683 42656TIP3 H184542 5.139 5.903 3.947 0.1373 0.1888 -0.0951 42656TIP3 H284543 5.110 5.995 3.830 0.6918 0.0899 -0.3161 42657TIP3 OH284544 8.172 6.256 11.259 -0.2563 -0.1754 0.0813 42657TIP3 H184545 8.140 6.185 11.203 2.5966 -0.4787 -1.4043 42657TIP3 H284546 8.106 6.325 11.252 -1.2159 -1.2026 -1.6520 42658TIP3 OH284547 3.470 10.299 10.337 -0.3030 -0.3520 -0.4990 42658TIP3 H184548 3.471 10.257 10.251 -3.0717 0.1182 -0.8602 42658TIP3 H284549 3.535 10.251 10.388 -0.3894 -2.3319 -2.1073 42659TIP3 OH284550 3.351 3.962 4.382 -0.4027 0.1584 -0.1947 42659TIP3 H184551 3.268 3.942 4.424 -0.9593 -0.2148 -1.4369 42659TIP3 H284552 3.368 3.887 4.325 1.1206 -0.0806 0.5270 42660TIP3 OH284553 9.368 2.959 1.797 -0.4139 -0.3083 0.0102 42660TIP3 H184554 9.441 3.010 1.834 0.6824 -2.5790 1.2034 42660TIP3 H284555 9.296 2.973 1.859 0.1671 -0.8965 0.8453 42661TIP3 OH284556 5.517 1.901 0.024 -0.0776 -0.3898 0.2805 42661TIP3 H184557 5.466 1.822 0.043 -1.6365 0.4477 -0.2201 42661TIP3 H284558 5.568 1.878 -0.054 -0.7615 -0.8230 -0.0526 42662TIP3 OH284559 5.190 8.639 0.976 0.2784 -0.0301 0.2596 42662TIP3 H184560 5.187 8.569 0.911 2.4268 0.7973 -0.8276 42662TIP3 H284561 5.107 8.686 0.965 0.3703 -0.2257 -1.5314 42663TIP3 OH284562 4.736 1.129 11.657 -0.1341 0.1299 -0.1801 42663TIP3 H184563 4.722 1.181 11.577 -2.2783 -0.5850 -0.3394 42663TIP3 H284564 4.659 1.148 11.711 2.5236 2.7692 3.0699 42664TIP3 OH284565 3.063 6.667 2.873 0.3300 0.2063 -0.2174 42664TIP3 H184566 3.006 6.629 2.940 0.5479 0.9482 0.3960 42664TIP3 H284567 3.124 6.596 2.851 0.0275 -0.1568 0.1090 42665TIP3 OH284568 8.560 0.063 0.244 -0.1918 -0.9314 -0.4620 42665TIP3 H184569 8.484 0.089 0.297 1.5534 -0.3180 1.9337 42665TIP3 H284570 8.580 -0.026 0.273 -0.9109 -1.7325 -2.2834 42666TIP3 OH284571 4.149 2.148 1.803 0.1613 0.6529 0.2607 42666TIP3 H184572 4.080 2.098 1.846 0.5478 0.9275 1.2250 42666TIP3 H284573 4.188 2.200 1.873 0.6298 1.3213 -0.4770 42667TIP3 OH284574 10.229 4.710 9.229 -0.3282 0.3399 -0.2225 42667TIP3 H184575 10.156 4.649 9.220 -0.7475 0.7509 0.3169 42667TIP3 H284576 10.197 4.776 9.291 0.5713 0.4253 0.1570 42668TIP3 OH284577 7.553 6.706 2.309 0.2718 -0.0477 -0.4017 42668TIP3 H184578 7.471 6.659 2.294 1.0987 -1.6590 -0.1100 42668TIP3 H284579 7.619 6.655 2.262 1.2812 0.5978 0.2706 42669TIP3 OH284580 6.609 2.626 0.421 -0.0901 -0.0990 0.0498 42669TIP3 H184581 6.632 2.540 0.455 -1.2444 0.0009 1.1497 42669TIP3 H284582 6.532 2.610 0.367 0.0891 0.1514 -0.2844 42670TIP3 OH284583 2.311 10.293 9.206 0.2377 0.0749 -0.4579 42670TIP3 H184584 2.375 10.353 9.168 1.0705 -0.5370 -0.0732 42670TIP3 H284585 2.227 10.337 9.197 0.8226 1.2873 -0.1947 42671TIP3 OH284586 1.424 10.086 8.756 0.4163 0.3382 1.1094 42671TIP3 H184587 1.401 9.994 8.739 1.1381 0.4762 -0.9048 42671TIP3 H284588 1.340 10.132 8.755 0.2391 0.0451 -0.5199 42672TIP3 OH284589 9.293 9.167 0.066 -0.0467 -0.9043 0.2280 42672TIP3 H184590 9.232 9.095 0.049 0.5127 -1.3638 0.1080 42672TIP3 H284591 9.277 9.229 -0.005 -1.6114 -0.1551 1.1822 42673TIP3 OH284592 3.180 5.713 4.166 0.4104 0.0075 -0.3511 42673TIP3 H184593 3.203 5.639 4.221 -2.1935 -0.6238 -0.0067 42673TIP3 H284594 3.085 5.720 4.172 0.4917 3.0991 -0.7405 42674TIP3 OH284595 0.224 7.495 9.423 0.1144 -0.1880 0.0723 42674TIP3 H184596 0.291 7.538 9.371 0.2736 -1.6619 -0.9949 42674TIP3 H284597 0.230 7.402 9.399 -0.5482 -0.7583 1.8991 42675TIP3 OH284598 10.395 1.929 0.797 0.2995 0.2583 -0.5046 42675TIP3 H184599 10.367 1.924 0.705 -0.0213 1.7641 -0.5213 42675TIP3 H284600 10.489 1.912 0.795 -0.0377 -1.8079 -0.8304 42676TIP3 OH284601 7.128 5.640 3.976 -0.2333 -0.2130 0.6613 42676TIP3 H184602 7.217 5.630 4.010 -0.7755 -1.7356 1.7328 42676TIP3 H284603 7.120 5.571 3.910 0.1839 1.5421 -1.3418 42677TIP3 OH284604 6.297 7.397 3.214 0.0904 0.2870 0.6895 42677TIP3 H184605 6.333 7.484 3.196 1.7279 -1.1765 -5.2540 42677TIP3 H284606 6.216 7.394 3.163 -0.7594 -1.3186 2.0191 42678TIP3 OH284607 7.978 11.104 9.319 -0.3803 0.1696 -0.3178 42678TIP3 H184608 8.055 11.048 9.324 0.7240 1.6328 -0.1210 42678TIP3 H284609 7.941 11.103 9.407 -0.4821 -0.3940 -0.3656 42679TIP3 OH284610 9.429 10.831 4.264 -0.3109 0.3124 0.3960 42679TIP3 H184611 9.484 10.858 4.190 1.6912 0.0517 1.7222 42679TIP3 H284612 9.373 10.907 4.281 -0.1291 0.7330 -0.7499 42680TIP3 OH284613 7.087 7.839 0.906 1.2407 -0.0515 -0.0678 42680TIP3 H184614 7.040 7.898 0.846 -1.5273 -0.1397 1.7952 42680TIP3 H284615 7.172 7.881 0.920 -0.2493 3.0783 0.4256 42681TIP3 OH284616 8.663 3.950 12.632 -0.5673 -0.4566 -0.6729 42681TIP3 H184617 8.714 3.915 12.559 0.7990 -3.5149 1.5081 42681TIP3 H284618 8.722 3.944 12.707 -3.0957 -1.2215 1.4041 42682TIP3 OH284619 5.641 1.347 12.148 0.1012 -0.4526 0.0564 42682TIP3 H184620 5.632 1.392 12.064 0.6004 -0.9858 -0.2924 42682TIP3 H284621 5.551 1.324 12.172 -0.0145 -0.6282 -0.5206 42683TIP3 OH284622 2.350 1.383 9.571 0.0642 0.4687 0.9303 42683TIP3 H184623 2.261 1.407 9.546 -0.3897 1.2330 3.1133 42683TIP3 H284624 2.346 1.368 9.665 2.1085 -0.1718 0.9711 42684TIP3 OH284625 10.334 11.673 12.392 0.2321 -0.0395 0.1732 42684TIP3 H184626 10.261 11.691 12.332 0.2370 -0.4135 0.0482 42684TIP3 H284627 10.312 11.588 12.431 -0.4971 0.8709 1.8074 42685TIP3 OH284628 8.097 11.142 2.176 -0.2524 -0.2510 -0.6153 42685TIP3 H184629 8.189 11.134 2.148 -0.7203 1.1538 -2.7697 42685TIP3 H284630 8.056 11.195 2.108 -2.2659 0.7422 1.2624 42686TIP3 OH284631 6.666 0.620 0.086 0.9223 -0.4241 0.0459 42686TIP3 H184632 6.635 0.558 0.152 1.6771 -0.4338 0.4014 42686TIP3 H284633 6.633 0.585 0.003 -0.3026 -0.2403 0.4366 42687TIP3 OH284634 7.680 2.438 10.659 0.0978 -0.0240 -0.4084 42687TIP3 H184635 7.677 2.449 10.754 -1.8394 -1.9782 -0.1496 42687TIP3 H284636 7.636 2.516 10.625 -1.0021 -0.2420 0.4489 42688TIP3 OH284637 3.518 5.934 0.511 0.3211 0.2673 0.1819 42688TIP3 H184638 3.588 5.991 0.543 0.6052 0.4954 -0.7910 42688TIP3 H284639 3.479 5.982 0.438 -2.0061 0.8958 1.7419 42689TIP3 OH284640 10.606 8.281 4.449 -0.0223 -0.1696 -0.1476 42689TIP3 H184641 10.639 8.229 4.522 -1.1474 -1.0700 -0.2471 42689TIP3 H284642 10.567 8.358 4.489 1.9721 0.8186 -0.0175 42690TIP3 OH284643 4.078 2.528 10.111 -0.8063 0.5012 -0.0021 42690TIP3 H184644 4.129 2.589 10.165 -0.4431 -0.4544 0.7622 42690TIP3 H284645 4.010 2.583 10.072 -0.6024 1.3689 0.8102 42691TIP3 OH284646 5.557 4.065 1.676 -0.7360 -0.4831 -0.0951 42691TIP3 H184647 5.640 4.040 1.634 -1.2082 0.9491 -2.0261 42691TIP3 H284648 5.564 4.160 1.686 -2.0183 -0.3938 0.0369 42692TIP3 OH284649 7.048 8.376 10.441 0.1903 -0.2863 -0.0384 42692TIP3 H184650 6.995 8.326 10.503 -0.2865 1.3449 0.9371 42692TIP3 H284651 7.126 8.322 10.428 -0.3452 -1.3289 0.8762 42693TIP3 OH284652 1.884 7.475 1.830 -0.5726 -0.1011 0.2505 42693TIP3 H184653 1.871 7.422 1.752 0.9204 0.4332 -0.4103 42693TIP3 H284654 1.824 7.548 1.820 -0.5018 -0.1187 -0.3326 42694TIP3 OH284655 8.145 10.906 9.392 0.0905 0.6293 -0.6114 42694TIP3 H184656 8.192 10.826 9.367 3.6136 2.0968 0.6585 42694TIP3 H284657 8.093 10.880 9.468 1.7888 -0.3891 0.2809 42695TIP3 OH284658 1.919 10.471 1.691 -0.1543 -0.0729 0.1664 42695TIP3 H184659 1.850 10.425 1.740 -0.3089 1.3705 1.3689 42695TIP3 H284660 1.938 10.413 1.618 -0.9664 -1.6343 1.1210 42696TIP3 OH284661 1.514 7.354 2.981 0.3780 0.2943 0.0464 42696TIP3 H184662 1.444 7.418 2.998 0.9853 1.9992 -3.1101 42696TIP3 H284663 1.593 7.398 3.011 0.5615 0.2121 -0.3141 42697TIP3 OH284664 1.180 2.502 9.453 0.2394 0.4435 0.1576 42697TIP3 H184665 1.257 2.447 9.442 -0.4741 -0.3410 -1.3099 42697TIP3 H284666 1.193 2.575 9.393 0.2823 0.8368 0.6377 42698TIP3 OH284667 5.855 11.360 3.075 -0.2963 0.1284 0.0960 42698TIP3 H184668 5.866 11.433 3.136 -2.0036 0.1438 0.4182 42698TIP3 H284669 5.904 11.288 3.115 -0.9696 0.2885 1.2442 42699TIP3 OH284670 6.695 6.875 8.543 0.2589 0.2061 -0.1140 42699TIP3 H184671 6.744 6.944 8.588 -0.7202 0.6366 0.3254 42699TIP3 H284672 6.686 6.908 8.454 -1.2056 1.2217 0.3747 42700TIP3 OH284673 4.488 3.139 2.573 0.4005 0.0926 -0.3125 42700TIP3 H184674 4.468 3.190 2.652 0.6961 0.5508 -0.5279 42700TIP3 H284675 4.553 3.075 2.601 -0.6032 -0.7368 0.1590 42701TIP3 OH284676 10.675 4.223 8.940 0.3435 0.0182 -0.2413 42701TIP3 H184677 10.598 4.167 8.930 -0.8684 1.4798 0.5955 42701TIP3 H284678 10.657 4.275 9.018 1.9326 0.7944 -0.3572 42702TIP3 OH284679 4.933 5.378 10.619 0.4898 -0.1523 -0.1484 42702TIP3 H184680 4.866 5.323 10.579 -0.3391 0.3571 0.5202 42702TIP3 H284681 4.973 5.424 10.545 1.6529 -2.0897 -0.8067 42703TIP3 OH284682 9.638 0.385 9.936 0.0342 0.0781 -0.8338 42703TIP3 H184683 9.681 0.470 9.929 0.9557 0.1770 3.4287 42703TIP3 H284684 9.705 0.322 9.911 0.1391 0.4763 -1.5999 42704TIP3 OH284685 4.455 1.090 3.552 0.1719 -0.2685 0.2255 42704TIP3 H184686 4.528 1.152 3.549 0.0690 -0.1830 -0.6492 42704TIP3 H284687 4.467 1.034 3.475 0.2340 -1.3164 0.9678 42705TIP3 OH284688 11.897 1.144 11.599 -0.2076 -0.4684 -0.0432 42705TIP3 H184689 11.952 1.207 11.646 -1.4361 0.9436 -0.3807 42705TIP3 H284690 11.818 1.137 11.653 -0.5592 -0.8217 -0.5928 42706TIP3 OH284691 3.676 0.331 0.559 -0.2499 0.4743 -0.1308 42706TIP3 H184692 3.755 0.380 0.537 -0.4092 1.3462 1.1073 42706TIP3 H284693 3.691 0.300 0.649 -0.9301 -0.1349 -0.2193 42707TIP3 OH284694 0.438 2.448 0.743 1.1296 -0.3276 -0.0356 42707TIP3 H184695 0.358 2.400 0.768 0.7363 0.8180 1.0058 42707TIP3 H284696 0.503 2.420 0.808 0.5506 1.4359 1.3862 42708TIP3 OH284697 6.394 4.232 8.850 -0.5834 -0.5557 0.7423 42708TIP3 H184698 6.418 4.139 8.850 -0.1307 -0.6055 -2.7677 42708TIP3 H284699 6.304 4.233 8.815 0.5446 0.3036 -2.5705 42709TIP3 OH284700 0.853 3.097 2.044 -0.0082 -0.0777 -0.5670 42709TIP3 H184701 0.872 3.188 2.065 -2.4177 0.6501 -1.2019 42709TIP3 H284702 0.854 3.052 2.128 2.2785 0.2734 -0.3660 42710TIP3 OH284703 2.015 8.603 11.713 0.4121 0.0090 0.0296 42710TIP3 H184704 2.101 8.616 11.753 -0.0988 0.9260 0.8796 42710TIP3 H284705 1.953 8.627 11.782 -0.5284 -0.5174 -0.6150 42711TIP3 OH284706 8.399 8.525 10.692 -0.1468 0.8839 -0.2341 42711TIP3 H184707 8.427 8.614 10.714 1.0550 0.3197 0.6555 42711TIP3 H284708 8.481 8.478 10.676 -0.7960 0.0920 -1.3673 42712TIP3 OH284709 5.821 11.582 1.692 0.2129 0.1671 0.5771 42712TIP3 H184710 5.788 11.517 1.754 -0.2567 -1.7988 -1.5884 42712TIP3 H284711 5.754 11.587 1.624 0.4961 2.5868 0.3721 42713TIP3 OH284712 4.606 6.635 8.207 0.0019 -0.2703 0.3035 42713TIP3 H184713 4.536 6.632 8.272 -1.4416 -1.8481 -1.2254 42713TIP3 H284714 4.579 6.574 8.140 0.5984 2.4554 -2.6623 42714TIP3 OH284715 8.180 11.759 2.504 0.6989 0.0766 0.3827 42714TIP3 H184716 8.102 11.723 2.547 0.1418 -0.7215 -1.2066 42714TIP3 H284717 8.228 11.683 2.472 1.8494 0.5855 0.8411 42715TIP3 OH284718 5.122 4.812 12.546 0.3566 -0.5947 0.2198 42715TIP3 H184719 5.103 4.724 12.579 0.7141 -1.4343 -1.6516 42715TIP3 H284720 5.156 4.859 12.622 0.2756 -2.0995 1.2462 42716TIP3 OH284721 1.645 11.465 12.927 0.2639 -0.7923 -0.3983 42716TIP3 H184722 1.607 11.552 12.941 -0.4585 -0.8754 -1.6637 42716TIP3 H284723 1.738 11.475 12.949 0.0537 0.1210 0.1128 42717TIP3 OH284724 0.315 8.869 1.105 1.0046 -0.0344 -0.1974 42717TIP3 H184725 0.281 8.866 1.016 2.1620 2.6002 -0.8182 42717TIP3 H284726 0.238 8.860 1.161 0.1893 -1.0304 -1.4431 42718TIP3 OH284727 5.955 8.626 11.035 0.1941 0.5202 0.1940 42718TIP3 H184728 5.947 8.700 10.975 0.2515 0.3919 0.0243 42718TIP3 H284729 5.902 8.649 11.111 0.6276 0.9572 0.3663 42719TIP3 OH284730 10.388 7.481 11.551 0.7242 -0.7619 0.1683 42719TIP3 H184731 10.320 7.470 11.485 -0.0845 -0.3852 0.9224 42719TIP3 H284732 10.469 7.492 11.501 0.1399 -0.5798 -0.7472 42720TIP3 OH284733 6.278 7.710 12.638 0.1939 -0.3886 0.0338 42720TIP3 H184734 6.301 7.774 12.705 -2.8741 1.5723 -0.5742 42720TIP3 H284735 6.356 7.703 12.583 1.4192 0.9569 1.5202 42721TIP3 OH284736 2.204 4.253 11.073 -0.1016 -0.0719 -0.0162 42721TIP3 H184737 2.122 4.299 11.092 -1.3334 -2.2149 0.1043 42721TIP3 H284738 2.225 4.279 10.983 -1.0517 0.3009 -0.1456 42722TIP3 OH284739 8.132 0.587 12.504 -0.3647 -0.0651 0.4492 42722TIP3 H184740 8.200 0.609 12.441 0.7593 -1.6555 1.0415 42722TIP3 H284741 8.135 0.658 12.569 0.1512 0.3045 0.0261 42723TIP3 OH284742 7.666 3.868 3.359 -0.0525 -0.2229 -0.2519 42723TIP3 H184743 7.610 3.869 3.281 0.5615 -0.9117 -0.7147 42723TIP3 H284744 7.734 3.804 3.339 -0.4651 -1.2181 1.2512 42724TIP3 OH284745 0.582 7.257 1.032 0.0715 0.2500 -0.2411 42724TIP3 H184746 0.619 7.210 0.957 -0.5127 1.2273 -1.1808 42724TIP3 H284747 0.603 7.203 1.108 1.2667 -0.4265 -1.0322 42725TIP3 OH284748 10.328 3.010 1.371 0.1700 -0.1826 -0.0993 42725TIP3 H184749 10.347 3.086 1.316 -0.8918 0.8865 0.9412 42725TIP3 H284750 10.412 2.966 1.381 1.0539 1.4947 0.2029 42726TIP3 OH284751 5.291 9.155 10.889 0.1250 -0.3983 -0.0005 42726TIP3 H184752 5.276 9.067 10.855 -0.5428 -0.1098 -0.4732 42726TIP3 H284753 5.386 9.167 10.883 0.3416 -1.4448 1.0083 42727TIP3 OH284754 5.230 3.477 2.598 0.4996 0.0969 -0.8087 42727TIP3 H184755 5.155 3.428 2.632 1.0081 -0.2121 -0.0933 42727TIP3 H284756 5.255 3.430 2.519 1.2852 -1.1261 0.1312 42728TIP3 OH284757 6.404 4.960 12.691 0.2164 0.1787 0.4036 42728TIP3 H184758 6.332 4.897 12.687 0.6316 -0.4070 1.6268 42728TIP3 H284759 6.361 5.045 12.700 -0.3444 0.0711 -0.9941 42729TIP3 OH284760 3.938 7.767 0.939 0.5352 -0.3798 0.1731 42729TIP3 H184761 3.956 7.844 0.992 2.6719 -0.7734 0.1285 42729TIP3 H284762 4.013 7.709 0.954 1.0143 -0.7334 -2.8227 42730TIP3 OH284763 8.621 10.597 2.771 -0.0711 0.5651 0.1453 42730TIP3 H184764 8.545 10.545 2.744 -1.6293 2.4021 0.7992 42730TIP3 H284765 8.612 10.680 2.724 0.9844 1.1932 1.0043 42731TIP3 OH284766 1.480 0.260 1.188 -0.4575 0.4702 0.2384 42731TIP3 H184767 1.480 0.346 1.146 -0.1630 -0.2435 -1.2853 42731TIP3 H284768 1.526 0.203 1.127 -2.3788 -1.2251 0.2581 42732TIP3 OH284769 0.193 2.827 2.554 -0.1992 -0.1078 -0.0728 42732TIP3 H184770 0.138 2.898 2.587 1.3264 1.1050 -0.0007 42732TIP3 H284771 0.205 2.769 2.629 0.4418 0.8204 0.5689 42733TIP3 OH284772 5.409 6.877 3.195 0.2965 0.2648 0.2311 42733TIP3 H184773 5.390 6.923 3.113 -0.5065 1.8988 1.2757 42733TIP3 H284774 5.357 6.923 3.261 0.7218 -1.1643 1.6284 42734TIP3 OH284775 10.134 1.982 0.867 0.1967 -0.2687 -0.3567 42734TIP3 H184776 10.101 1.892 0.862 -0.4965 0.0161 -1.2272 42734TIP3 H284777 10.228 1.974 0.854 0.2264 -0.9327 0.2564 42735TIP3 OH284778 8.057 1.812 7.897 -0.3329 0.8754 -0.3130 42735TIP3 H184779 7.988 1.783 7.837 1.3569 -1.0817 -1.4256 42735TIP3 H284780 8.083 1.898 7.862 -0.9051 0.7719 -1.0306 42736TIP3 OH284781 4.900 0.292 11.893 -0.4513 -0.2590 0.0963 42736TIP3 H184782 4.866 0.377 11.866 -1.2907 -0.6772 -0.2112 42736TIP3 H284783 4.829 0.254 11.946 0.3380 -0.3190 1.1391 42737TIP3 OH284784 7.005 9.209 4.449 -0.0724 0.2504 0.1177 42737TIP3 H184785 6.916 9.244 4.448 0.2583 1.1180 -1.8825 42737TIP3 H284786 7.060 9.284 4.468 0.3065 -0.2091 0.9267 42738TIP3 OH284787 1.878 0.777 8.423 -0.3714 0.2514 -0.6263 42738TIP3 H184788 1.857 0.687 8.399 -1.4534 0.5920 -1.0476 42738TIP3 H284789 1.806 0.804 8.480 -1.7458 1.7876 -2.8937 42739TIP3 OH284790 7.330 11.858 4.000 -1.0592 0.1825 -0.2523 42739TIP3 H184791 7.254 11.841 3.944 -0.3767 -0.5992 -0.9704 42739TIP3 H284792 7.384 11.779 3.991 0.0196 0.8878 -0.0515 42740TIP3 OH284793 7.359 11.389 11.301 -0.1313 -0.1142 0.3108 42740TIP3 H184794 7.437 11.438 11.328 0.4433 0.3737 -2.0243 42740TIP3 H284795 7.295 11.457 11.277 -0.3690 -0.4995 -0.1655 42741TIP3 OH284796 2.941 10.649 9.991 0.4829 0.3223 -0.3351 42741TIP3 H184797 2.950 10.736 9.950 -1.2611 0.9165 0.4143 42741TIP3 H284798 2.978 10.589 9.927 -0.9875 1.3472 -2.2818 42742TIP3 OH284799 0.598 0.313 11.004 0.0123 -0.6516 0.3792 42742TIP3 H184800 0.658 0.383 11.027 -0.9112 0.2975 -0.0158 42742TIP3 H284801 0.595 0.257 11.082 0.7211 -0.2363 0.7140 42743TIP3 OH284802 7.783 5.536 9.165 0.0768 -0.1402 0.3259 42743TIP3 H184803 7.710 5.593 9.141 0.2458 -0.7752 -1.8946 42743TIP3 H284804 7.747 5.447 9.161 0.8824 -0.4487 -0.5926 42744TIP3 OH284805 4.961 3.352 12.579 0.2468 0.0071 -0.6313 42744TIP3 H184806 4.905 3.299 12.522 -1.8569 1.9666 -0.5624 42744TIP3 H284807 4.902 3.419 12.613 1.6600 -0.3642 2.9808 42745TIP3 OH284808 5.057 10.577 0.118 0.4287 0.0848 0.3241 42745TIP3 H184809 5.132 10.624 0.156 0.9422 0.6979 -1.3761 42745TIP3 H284810 5.071 10.582 0.024 -0.8334 -1.3540 0.0270 42746TIP3 OH284811 11.249 10.762 9.936 0.6401 0.1046 -0.3452 42746TIP3 H184812 11.279 10.710 9.861 0.4344 -0.6448 0.0731 42746TIP3 H284813 11.184 10.822 9.899 0.6984 -0.1131 -0.8084 42747TIP3 OH284814 3.669 4.363 1.169 0.2090 -0.2746 0.2858 42747TIP3 H184815 3.622 4.369 1.086 0.9134 1.1819 -0.0451 42747TIP3 H284816 3.633 4.434 1.222 -0.6764 -1.5775 1.4939 42748TIP3 OH284817 9.557 4.616 10.583 0.0276 0.4399 0.2506 42748TIP3 H184818 9.627 4.598 10.519 0.8809 1.7296 0.7726 42748TIP3 H284819 9.573 4.554 10.654 -0.8182 -0.8804 -0.6923 42749TIP3 OH284820 2.779 3.729 11.258 0.5350 -0.6864 -0.2490 42749TIP3 H184821 2.801 3.637 11.273 2.4532 -0.2011 0.1973 42749TIP3 H284822 2.716 3.751 11.326 -1.1215 -2.0292 -1.2740 42750TIP3 OH284823 9.268 4.092 1.377 0.0982 0.3704 0.3604 42750TIP3 H184824 9.290 4.061 1.465 1.6198 1.0928 0.2606 42750TIP3 H284825 9.270 4.187 1.383 0.5016 0.4292 -0.5138 42751TIP3 OH284826 9.676 8.514 1.245 -0.4857 0.0062 0.0161 42751TIP3 H184827 9.641 8.602 1.228 0.0354 0.0235 -1.1120 42751TIP3 H284828 9.672 8.471 1.159 -0.2168 -0.8788 0.4422 42752TIP3 OH284829 4.548 6.623 10.401 0.5881 0.1153 -0.0867 42752TIP3 H184830 4.559 6.658 10.313 2.8060 0.0850 0.1284 42752TIP3 H284831 4.534 6.700 10.456 1.1315 0.3188 -0.2214 42753TIP3 OH284832 4.385 1.291 1.370 0.0173 -0.1104 -0.3196 42753TIP3 H184833 4.423 1.334 1.447 1.6428 -0.3408 -0.9497 42753TIP3 H284834 4.376 1.200 1.396 0.0367 -0.0797 -0.2039 42754TIP3 OH284835 9.625 4.163 12.349 -0.2766 -1.1388 -0.7541 42754TIP3 H184836 9.647 4.254 12.370 -3.2749 -0.1144 -1.5089 42754TIP3 H284837 9.683 4.111 12.404 0.1412 1.2529 1.2346 42755TIP3 OH284838 8.953 11.062 3.880 -0.3877 0.0520 0.1398 42755TIP3 H184839 8.874 11.102 3.843 -0.1452 0.3606 -0.0421 42755TIP3 H284840 8.919 10.991 3.935 -0.9438 1.8203 2.1776 42756TIP3 OH284841 7.010 9.392 3.010 -0.3700 0.1505 0.8596 42756TIP3 H184842 7.050 9.344 2.937 1.7482 -0.9727 2.6603 42756TIP3 H284843 7.050 9.479 3.005 0.0872 -0.0530 0.9309 42757TIP3 OH284844 2.933 5.144 11.081 0.1088 -0.5599 -0.1682 42757TIP3 H184845 2.961 5.156 11.172 0.4467 -0.6622 -0.2543 42757TIP3 H284846 3.015 5.131 11.033 0.0447 0.8811 -0.7025 42758TIP3 OH284847 9.463 4.832 11.463 -0.2905 -1.0924 -0.2579 42758TIP3 H184848 9.468 4.885 11.543 3.3723 -0.3809 -0.7769 42758TIP3 H284849 9.517 4.756 11.482 -1.8344 -2.4752 -1.1034 42759TIP3 OH284850 10.086 0.163 12.842 -0.0038 -0.2567 -0.2980 42759TIP3 H184851 10.053 0.118 12.920 -0.3562 3.1069 1.7193 42759TIP3 H284852 10.018 0.148 12.776 0.3289 -3.2504 -0.0973 42760TIP3 OH284853 3.172 3.138 11.386 -0.1375 -0.3341 -0.1665 42760TIP3 H184854 3.242 3.091 11.431 -0.8275 -0.7414 0.4964 42760TIP3 H284855 3.122 3.071 11.341 0.2088 0.0146 -1.1041 42761TIP3 OH284856 8.484 6.415 10.869 0.3239 -0.3384 -0.1846 42761TIP3 H184857 8.538 6.400 10.947 0.2993 -2.8996 -0.5767 42761TIP3 H284858 8.401 6.370 10.889 -0.8165 1.4740 -0.5633 42762TIP3 OH284859 7.538 8.192 11.815 0.7207 -0.4943 0.1648 42762TIP3 H184860 7.470 8.196 11.883 -0.3188 -2.2733 -0.7052 42762TIP3 H284861 7.616 8.163 11.861 0.7219 0.8362 1.0462 42763TIP3 OH284862 3.041 6.573 8.131 0.2692 0.3903 0.3510 42763TIP3 H184863 2.957 6.532 8.149 -0.1127 1.5108 1.2333 42763TIP3 H284864 3.106 6.513 8.169 -0.2004 0.0016 0.5423 42764TIP3 OH284865 2.660 10.685 0.915 -0.0038 0.4470 -0.3957 42764TIP3 H184866 2.634 10.636 0.837 -0.0774 -0.2618 0.0576 42764TIP3 H284867 2.751 10.709 0.900 -0.2476 0.9749 -1.0263 42765TIP3 OH284868 8.255 5.280 9.427 -0.0201 -0.5391 -0.4573 42765TIP3 H184869 8.238 5.281 9.333 -0.9726 1.9191 -0.3198 42765TIP3 H284870 8.170 5.263 9.467 0.3382 -1.3457 -0.0194 42766TIP3 OH284871 4.940 8.579 2.819 0.8071 -0.1768 0.5896 42766TIP3 H184872 4.905 8.662 2.851 -0.7567 -0.8213 0.6337 42766TIP3 H284873 4.912 8.515 2.884 -2.4108 -1.5165 -1.8377 42767TIP3 OH284874 7.455 10.983 4.251 0.0572 0.3041 -0.0144 42767TIP3 H184875 7.389 11.029 4.198 0.2815 -0.5764 -1.0858 42767TIP3 H284876 7.406 10.946 4.324 -0.5236 0.2185 -0.4457 42768TIP3 OH284877 2.137 7.757 12.615 -1.0526 0.3497 0.1537 42768TIP3 H184878 2.219 7.768 12.567 -1.5750 0.4288 -0.7366 42768TIP3 H284879 2.164 7.724 12.701 -0.0243 1.3137 0.2190 42769TIP3 OH284880 3.445 7.451 8.729 -0.0870 0.1429 -0.0333 42769TIP3 H184881 3.473 7.374 8.780 -0.3498 0.7149 0.9902 42769TIP3 H284882 3.349 7.450 8.735 -0.4109 -1.5337 -3.1274 42770TIP3 OH284883 1.914 5.986 10.345 -0.5197 -0.4501 0.6472 42770TIP3 H184884 1.878 6.063 10.387 -0.5997 -0.3752 0.4433 42770TIP3 H284885 1.910 5.917 10.412 -2.3441 -0.8253 0.2117 42771TIP3 OH284886 7.333 6.947 11.415 -0.7779 0.0013 0.0043 42771TIP3 H184887 7.243 6.952 11.445 -1.6216 0.7598 -2.4285 42771TIP3 H284888 7.328 6.907 11.328 1.1751 0.3993 -0.3551 42772TIP3 OH284889 4.347 1.688 8.827 -0.2255 -0.8793 -0.4348 42772TIP3 H184890 4.327 1.628 8.756 -1.0426 -0.2912 -0.7280 42772TIP3 H284891 4.376 1.768 8.784 -0.2767 -0.6713 -0.0927 42773TIP3 OH284892 4.063 9.193 9.882 0.0304 0.4473 -0.1486 42773TIP3 H184893 3.970 9.178 9.864 -0.1460 0.2000 0.9205 42773TIP3 H284894 4.095 9.108 9.913 0.9094 0.1966 -1.6372 42774TIP3 OH284895 7.947 10.500 10.365 0.2633 -0.5005 0.2422 42774TIP3 H184896 7.925 10.528 10.454 -2.5899 0.3373 -0.5947 42774TIP3 H284897 7.893 10.422 10.351 0.3056 -0.3412 -0.8845 42775TIP3 OH284898 4.649 0.288 1.899 0.3322 0.4097 -0.0269 42775TIP3 H184899 4.692 0.352 1.956 1.2201 -0.3316 0.1656 42775TIP3 H284900 4.667 0.320 1.811 -1.0047 1.5344 0.0716 42776TIP3 OH284901 4.264 6.541 0.348 0.1350 -0.0713 0.0072 42776TIP3 H184902 4.212 6.503 0.419 -1.3765 -0.0964 -1.0522 42776TIP3 H284903 4.305 6.467 0.305 0.0489 -0.1758 0.1051 42777TIP3 OH284904 1.590 2.433 1.664 -0.0526 0.1167 0.4359 42777TIP3 H184905 1.573 2.404 1.754 -1.8853 -0.9590 -0.2034 42777TIP3 H284906 1.508 2.417 1.617 0.9725 0.2730 -1.5370 42778TIP3 OH284907 9.363 8.892 9.611 -0.1377 -0.4102 0.0118 42778TIP3 H184908 9.348 8.882 9.705 -2.7008 -3.2933 -0.5422 42778TIP3 H284909 9.276 8.888 9.572 0.9136 -0.1721 -2.5621 42779TIP3 OH284910 2.998 7.875 1.194 0.0729 0.0844 0.4918 42779TIP3 H184911 3.047 7.938 1.247 -0.3753 0.1450 0.8356 42779TIP3 H284912 2.965 7.926 1.121 -0.9194 0.4207 1.1583 42780TIP3 OH284913 2.576 1.257 2.087 -0.0328 0.4391 -0.1047 42780TIP3 H184914 2.629 1.282 2.011 -0.0883 -0.4248 -0.4366 42780TIP3 H284915 2.491 1.298 2.071 0.3908 1.4815 0.2248 42781TIP3 OH284916 0.871 2.771 1.473 0.3335 0.2161 -0.2729 42781TIP3 H184917 0.932 2.728 1.534 -0.5672 -0.7392 -0.0074 42781TIP3 H284918 0.791 2.784 1.524 -1.1065 -2.2863 -1.6453 42782TIP3 OH284919 5.084 1.246 2.435 0.2297 -0.0666 -0.0632 42782TIP3 H184920 5.013 1.297 2.396 0.3855 -0.6434 -1.1410 42782TIP3 H284921 5.148 1.311 2.463 -0.0681 0.3809 -0.4164 42783TIP3 OH284922 2.346 2.451 9.149 -0.4639 -0.2575 -0.1655 42783TIP3 H184923 2.437 2.476 9.135 -0.3937 0.7517 1.7988 42783TIP3 H284924 2.321 2.494 9.231 -2.1940 -1.8987 0.2437 42784TIP3 OH284925 6.185 8.459 2.332 0.2429 -0.0765 0.5214 42784TIP3 H184926 6.262 8.515 2.338 1.1538 -1.4333 2.0856 42784TIP3 H284927 6.182 8.411 2.415 -2.2330 -0.1636 0.4742 42785TIP3 OH284928 6.224 9.467 9.860 -0.3491 -0.6742 0.2008 42785TIP3 H184929 6.313 9.497 9.879 -0.3636 -1.0278 0.8495 42785TIP3 H284930 6.231 9.423 9.775 0.0683 -0.5990 0.1943 42786TIP3 OH284931 9.206 1.208 2.333 -0.4623 0.0544 0.2011 42786TIP3 H184932 9.277 1.217 2.269 -0.6756 0.8470 0.0582 42786TIP3 H284933 9.185 1.115 2.333 -0.1138 -0.0320 -0.5130 42787TIP3 OH284934 9.634 1.202 1.501 -0.2089 0.1473 0.2133 42787TIP3 H184935 9.683 1.124 1.528 -0.3419 -0.5267 -1.3909 42787TIP3 H284936 9.601 1.238 1.584 -0.7401 -1.8979 0.9742 42788TIP3 OH284937 7.389 0.556 12.903 0.2669 -0.2612 0.7498 42788TIP3 H184938 7.407 0.471 12.943 1.5267 0.2539 1.3242 42788TIP3 H284939 7.442 0.618 12.953 1.9048 0.4197 -1.6388 42789TIP3 OH284940 2.670 3.123 8.712 -0.1348 -0.1010 -0.0503 42789TIP3 H184941 2.745 3.136 8.770 0.5686 1.1516 -1.1695 42789TIP3 H284942 2.708 3.118 8.624 -1.2823 -0.5550 -0.5484 42790TIP3 OH284943 2.735 9.163 9.900 0.4362 -0.2391 -0.0279 42790TIP3 H184944 2.747 9.101 9.829 2.4227 0.6407 -0.5240 42790TIP3 H284945 2.775 9.244 9.869 -2.2716 1.4217 0.5017 42791TIP3 OH284946 2.365 1.741 1.214 -0.4187 0.6828 -0.1413 42791TIP3 H184947 2.456 1.754 1.242 -0.3356 2.3033 -1.0380 42791TIP3 H284948 2.364 1.772 1.123 -1.6703 -0.2007 -0.4410 42792TIP3 OH284949 1.346 11.889 2.805 0.0124 0.8717 0.1242 42792TIP3 H184950 1.397 11.809 2.815 -1.5903 -0.0190 1.9467 42792TIP3 H284951 1.369 11.941 2.883 -1.2868 0.7548 0.6081 42793TIP3 OH284952 7.493 4.830 2.139 0.0260 -0.2025 -0.4912 42793TIP3 H184953 7.402 4.847 2.113 -0.5809 -3.1320 -0.6243 42793TIP3 H284954 7.490 4.832 2.235 -0.1538 -0.1453 -0.4965 42794TIP3 OH284955 5.082 1.699 1.154 0.0685 0.3318 -0.3525 42794TIP3 H184956 5.077 1.743 1.239 0.9552 0.8269 -0.5527 42794TIP3 H284957 5.035 1.757 1.094 -2.7121 -1.1517 0.2090 42795TIP3 OH284958 11.193 1.314 3.420 -0.9237 0.0438 0.4884 42795TIP3 H184959 11.263 1.253 3.396 0.8362 2.2557 -0.2981 42795TIP3 H284960 11.203 1.387 3.359 -2.6309 1.3955 1.7383 42796TIP3 OH284961 0.250 8.667 11.828 -0.5517 0.0011 -0.7363 42796TIP3 H184962 0.169 8.674 11.778 -1.2204 -0.1026 0.3087 42796TIP3 H284963 0.245 8.737 11.893 -1.2123 -1.7818 1.2527 42797TIP3 OH284964 10.608 3.994 8.556 0.3462 0.1782 0.1036 42797TIP3 H184965 10.595 3.931 8.485 0.7934 -2.4707 2.2070 42797TIP3 H284966 10.690 4.037 8.535 -0.2635 0.5552 -1.6954 42798TIP3 OH284967 11.248 1.289 12.945 -0.1072 0.2025 0.6103 42798TIP3 H184968 11.243 1.245 13.030 0.7139 1.4630 1.3407 42798TIP3 H284969 11.339 1.279 12.917 0.2459 1.8449 1.0536 42799TIP3 OH284970 4.582 6.511 1.724 0.0434 0.0797 -0.0180 42799TIP3 H184971 4.511 6.555 1.678 -0.3779 1.7149 2.0696 42799TIP3 H284972 4.569 6.418 1.704 -0.4014 0.6322 -2.7023 42800TIP3 OH284973 8.657 1.334 10.961 -0.2924 -0.5458 0.0773 42800TIP3 H184974 8.688 1.402 10.901 0.2468 -0.2016 0.7320 42800TIP3 H284975 8.625 1.382 11.037 -2.7503 -0.8639 -0.6710 42801TIP3 OH284976 4.360 1.006 12.362 0.4674 0.2040 0.0913 42801TIP3 H184977 4.425 1.075 12.346 1.3424 -0.8995 -1.3011 42801TIP3 H284978 4.276 1.053 12.368 1.1376 1.4536 -0.0129 42802TIP3 OH284979 2.021 2.457 1.673 -0.4671 -0.5520 -0.2600 42802TIP3 H184980 1.962 2.395 1.629 -1.2088 -0.2355 0.2680 42802TIP3 H284981 2.029 2.423 1.762 -0.6351 -0.0565 -0.0536 42803TIP3 OH284982 7.428 1.697 11.707 0.2862 -0.1973 0.1745 42803TIP3 H184983 7.390 1.749 11.779 0.0263 -0.7728 0.4586 42803TIP3 H284984 7.451 1.614 11.747 -0.1680 -0.6493 -0.4839 42804TIP3 OH284985 2.319 5.367 4.292 -0.0675 0.3809 -0.1901 42804TIP3 H184986 2.226 5.348 4.294 -0.6503 2.8899 0.4721 42804TIP3 H284987 2.347 5.365 4.383 0.2324 0.7853 -0.2635 42805TIP3 OH284988 1.678 3.329 2.597 0.4173 -0.3703 0.4032 42805TIP3 H184989 1.656 3.367 2.512 0.2277 1.5484 1.2645 42805TIP3 H284990 1.606 3.355 2.655 1.8030 0.6576 1.7570 42806TIP3 OH284991 7.679 6.200 8.166 -0.0893 -0.2273 0.2398 42806TIP3 H184992 7.648 6.135 8.103 1.1245 0.4287 -1.0937 42806TIP3 H284993 7.638 6.282 8.138 1.8502 0.4230 -0.8588 42807TIP3 OH284994 10.067 2.601 9.958 -0.4420 0.3263 -0.4605 42807TIP3 H184995 10.013 2.666 10.001 -1.3810 0.1888 -1.3872 42807TIP3 H284996 10.017 2.519 9.966 -0.6066 0.2862 -1.7062 42808TIP3 OH284997 9.443 9.863 11.046 0.0787 -0.4950 -0.0590 42808TIP3 H184998 9.510 9.876 10.979 -0.9599 -0.3317 -1.1148 42808TIP3 H284999 9.465 9.925 11.115 -0.0514 0.9282 -1.2503 42809TIP3 OH285000 5.212 5.000 4.310 -0.3662 0.5827 0.0721 42809TIP3 H185001 5.139 4.964 4.360 -0.3368 -2.6703 -1.9183 42809TIP3 H285002 5.290 4.968 4.355 -0.1652 2.3059 1.0073 42810TIP3 OH285003 11.637 1.451 9.763 0.5683 0.1335 0.1782 42810TIP3 H185004 11.562 1.411 9.718 -0.3911 1.6628 0.3428 42810TIP3 H285005 11.696 1.378 9.780 -0.1502 -0.8694 -1.3882 42811TIP3 OH285006 0.207 8.721 2.938 0.6880 -0.0927 -0.5508 42811TIP3 H185007 0.164 8.696 2.856 -1.0915 0.2214 0.2387 42811TIP3 H285008 0.294 8.752 2.911 0.0893 0.1606 -2.3379 42812TIP3 OH285009 2.886 9.313 12.913 0.3163 0.4897 0.1695 42812TIP3 H185010 2.939 9.383 12.876 0.1754 1.5148 1.8186 42812TIP3 H285011 2.801 9.354 12.931 -0.9746 -1.0012 -2.0137 42813TIP3 OH285012 6.865 10.380 3.342 -1.0206 -0.0245 -0.0273 42813TIP3 H185013 6.789 10.436 3.328 -1.3549 -0.3200 0.5907 42813TIP3 H285014 6.930 10.437 3.383 -1.1090 0.0909 -0.0474 42814TIP3 OH285015 0.944 9.211 9.597 -0.0675 0.1815 -0.1770 42814TIP3 H185016 1.019 9.159 9.627 -0.7407 -1.5288 -1.2995 42814TIP3 H285017 0.943 9.197 9.502 0.5224 3.3987 -0.7771 42815TIP3 OH285018 8.765 9.337 0.676 -0.5176 0.3604 0.4135 42815TIP3 H185019 8.822 9.280 0.729 -0.7397 1.1248 1.5088 42815TIP3 H285020 8.679 9.329 0.718 -0.7219 0.9084 0.0980 42816TIP3 OH285021 2.993 1.926 9.116 0.1776 0.0439 0.6294 42816TIP3 H185022 3.055 1.941 9.044 0.1182 -1.8709 0.1317 42816TIP3 H285023 3.048 1.922 9.194 0.6630 -1.1763 0.2493 42817TIP3 OH285024 11.689 1.064 12.764 -0.2679 -0.3873 0.3892 42817TIP3 H185025 11.617 1.112 12.724 -1.5040 -3.9439 -2.1538 42817TIP3 H285026 11.651 1.024 12.842 -0.0519 0.3166 0.8715 42818TIP3 OH285027 1.422 3.931 3.272 -0.0659 -0.1580 -0.0026 42818TIP3 H185028 1.414 3.837 3.255 -0.7682 0.0190 -0.7005 42818TIP3 H285029 1.347 3.951 3.329 1.3656 -0.4399 2.1337 42819TIP3 OH285030 3.598 5.876 1.999 0.4424 0.3094 -0.1776 42819TIP3 H185031 3.630 5.856 1.910 1.5413 -2.4509 0.7137 42819TIP3 H285032 3.675 5.865 2.054 0.0442 3.1073 1.0883 42820TIP3 OH285033 8.079 5.636 12.407 0.7484 -0.5648 0.7197 42820TIP3 H185034 7.999 5.687 12.393 0.6613 -0.0939 2.6596 42820TIP3 H285035 8.052 5.546 12.390 0.1644 -0.2792 0.0483 42821TIP3 OH285036 9.651 6.401 1.158 -0.0442 0.3632 -0.5876 42821TIP3 H185037 9.564 6.375 1.189 -0.8739 1.2099 -2.0724 42821TIP3 H285038 9.650 6.497 1.162 0.7390 0.3914 -0.8262 42822TIP3 OH285039 3.034 7.189 4.492 -0.0125 -0.3469 0.4267 42822TIP3 H185040 3.064 7.270 4.533 -1.1620 0.2449 0.1322 42822TIP3 H285041 2.957 7.164 4.543 -0.7260 -0.2695 -0.5997 42823TIP3 OH285042 6.000 6.048 0.235 0.4135 -0.1623 0.7485 42823TIP3 H185043 6.049 6.009 0.307 1.4624 -0.1684 0.0673 42823TIP3 H285044 6.008 5.984 0.164 0.5557 0.4451 0.2066 42824TIP3 OH285045 8.416 3.025 1.930 -0.2957 0.8478 0.2672 42824TIP3 H185046 8.445 3.074 2.007 0.6924 2.7640 -1.2192 42824TIP3 H285047 8.414 3.090 1.860 -1.3639 -0.7773 -1.2933 42825TIP3 OH285048 9.269 4.323 12.102 0.3063 0.0206 -0.2805 42825TIP3 H185049 9.354 4.278 12.102 0.1257 -0.3790 1.4206 42825TIP3 H285050 9.212 4.267 12.156 -0.2406 1.6830 0.9483 42826TIP3 OH285051 3.175 0.978 8.925 0.6072 -0.3762 0.3083 42826TIP3 H185052 3.208 0.951 8.839 -0.7513 0.3819 -0.4782 42826TIP3 H285053 3.191 1.073 8.928 -0.6494 -0.1521 0.2808 42827TIP3 OH285054 0.115 11.671 12.219 0.1709 -0.0838 0.1781 42827TIP3 H185055 0.173 11.600 12.190 -0.5579 -0.2160 -1.0108 42827TIP3 H285056 0.056 11.630 12.282 -0.0380 -0.4594 -0.2607 42828TIP3 OH285057 4.656 3.819 8.950 0.1666 -0.5773 0.2479 42828TIP3 H185058 4.580 3.841 8.896 -0.4450 0.0455 1.3150 42828TIP3 H285059 4.658 3.888 9.017 0.7765 -1.4253 1.1278 42829TIP3 OH285060 8.917 7.875 4.036 0.1742 0.5181 -0.0553 42829TIP3 H185061 8.833 7.869 3.991 0.9034 -0.4688 -1.3905 42829TIP3 H285062 8.913 7.807 4.104 0.5177 -0.7866 -1.2847 42830TIP3 OH285063 3.820 7.403 8.765 0.2513 -0.7719 -0.2011 42830TIP3 H185064 3.775 7.455 8.832 0.9041 -0.1511 -0.2276 42830TIP3 H285065 3.788 7.314 8.778 -1.1385 -0.3300 -0.3502 42831TIP3 OH285066 6.200 7.044 1.684 0.3768 -0.5163 -0.1262 42831TIP3 H185067 6.188 7.037 1.589 -0.8867 -1.7055 0.0905 42831TIP3 H285068 6.227 7.135 1.698 -0.2584 -0.0773 -1.5507 42832TIP3 OH285069 1.198 3.676 3.692 0.2193 0.3786 -0.1177 42832TIP3 H185070 1.156 3.656 3.608 1.7032 0.1350 -0.8432 42832TIP3 H285071 1.292 3.675 3.672 0.5625 1.5354 1.2830 42833TIP3 OH285072 9.370 9.415 9.301 -0.1261 0.2142 0.7191 42833TIP3 H185073 9.372 9.462 9.384 -1.3995 1.2612 0.1959 42833TIP3 H285074 9.402 9.479 9.237 1.7163 -0.8634 0.4919 42834TIP3 OH285075 1.331 1.990 1.658 -0.0944 -0.1689 -0.5509 42834TIP3 H185076 1.357 1.898 1.652 0.2350 -0.0088 -2.3364 42834TIP3 H285077 1.404 2.037 1.618 -0.5626 0.8172 -0.2645 42835TIP3 OH285078 11.844 9.784 5.220 0.2033 0.4219 -0.1951 42835TIP3 H185079 11.788 9.779 5.143 0.1995 2.3659 -0.3686 42835TIP3 H285080 11.930 9.811 5.185 0.9067 -1.2032 0.2146 42836TIP3 OH285081 4.775 4.162 11.238 -0.0083 0.6362 0.3270 42836TIP3 H185082 4.821 4.241 11.267 -1.9816 1.6812 0.7961 42836TIP3 H285083 4.715 4.142 11.310 -0.1612 -0.8069 -0.1642 42837TIP3 OH285084 4.204 2.632 4.199 0.6985 -0.2689 -0.3520 42837TIP3 H185085 4.240 2.638 4.287 -0.8269 1.8655 0.2253 42837TIP3 H285086 4.135 2.567 4.205 0.9006 -0.4613 -0.1004 42838TIP3 OH285087 9.749 4.400 1.679 -0.2745 0.3865 0.1289 42838TIP3 H185088 9.823 4.383 1.737 -1.1357 1.3633 1.5601 42838TIP3 H285089 9.675 4.353 1.719 -0.3059 -1.3132 -1.7435 42839TIP3 OH285090 9.260 5.059 10.347 0.4609 0.4265 0.3860 42839TIP3 H185091 9.337 5.040 10.294 0.9362 0.5034 1.0425 42839TIP3 H285092 9.254 4.986 10.408 0.3405 0.7087 0.7116 42840TIP3 OH285093 4.089 6.736 2.978 0.0743 -0.4079 0.1388 42840TIP3 H185094 4.001 6.748 2.945 -0.0239 -0.9259 0.1968 42840TIP3 H285095 4.144 6.794 2.925 0.0505 -1.8133 -1.5072 42841TIP3 OH285096 3.636 10.883 9.005 0.5711 0.1517 -0.0226 42841TIP3 H185097 3.614 10.905 9.095 -1.7652 -1.4889 -0.1163 42841TIP3 H285098 3.701 10.813 9.012 1.8452 1.3259 0.3172 42842TIP3 OH285099 1.727 3.240 12.412 0.0386 0.3976 0.1524 42842TIP3 H185100 1.667 3.167 12.402 -0.4139 0.6689 0.8519 42842TIP3 H285101 1.798 3.221 12.350 -1.4224 0.7564 -1.7367 42843TIP3 OH285102 6.410 4.393 1.370 -0.0217 0.0685 0.0873 42843TIP3 H185103 6.340 4.425 1.313 -0.4291 -2.0184 -0.6963 42843TIP3 H285104 6.369 4.321 1.419 0.1806 2.0645 3.4605 42844TIP3 OH285105 5.175 6.382 0.986 -0.0938 -0.0446 -0.6198 42844TIP3 H185106 5.267 6.380 1.014 0.1215 -2.4297 -1.2432 42844TIP3 H285107 5.172 6.446 0.915 0.4373 2.1552 1.2192 42845TIP3 OH285108 4.908 7.706 9.956 -0.2460 -0.2521 -0.0303 42845TIP3 H185109 4.954 7.658 9.888 1.0039 3.0754 -1.7652 42845TIP3 H285110 4.977 7.730 10.019 -0.6400 0.1149 0.2720 42846TIP3 OH285111 2.105 10.973 11.894 -0.1877 0.1167 0.2494 42846TIP3 H185112 2.167 11.018 11.837 -0.6297 -0.5253 -0.7637 42846TIP3 H285113 2.159 10.920 11.952 0.2262 -0.3948 -0.5892 42847TIP3 OH285114 9.072 1.689 0.161 0.3378 0.4021 0.2678 42847TIP3 H185115 9.067 1.780 0.134 0.9866 0.4252 0.2029 42847TIP3 H285116 9.157 1.659 0.129 0.2042 -0.1734 0.4389 42848TIP3 OH285117 8.524 9.403 9.709 0.5456 0.1081 -0.2857 42848TIP3 H185118 8.538 9.422 9.617 0.0590 -1.5036 -0.7106 42848TIP3 H285119 8.499 9.311 9.712 0.6447 0.1011 1.4661 42849TIP3 OH285120 3.945 2.665 12.158 0.3689 -0.0831 -0.6810 42849TIP3 H185121 3.971 2.736 12.098 1.1791 -0.5455 -0.8890 42849TIP3 H285122 3.949 2.705 12.245 0.2722 0.2832 -0.8402 42850TIP3 OH285123 8.433 3.159 12.053 0.0269 -0.0009 -0.4558 42850TIP3 H185124 8.486 3.102 12.108 -0.2743 0.9057 0.8213 42850TIP3 H285125 8.428 3.241 12.101 -2.9918 -0.1961 -0.2005 42851TIP3 OH285126 6.291 2.560 1.976 0.1088 -0.3987 -0.4571 42851TIP3 H185127 6.328 2.569 1.889 -0.5532 -1.5186 -0.8774 42851TIP3 H285128 6.214 2.504 1.964 -1.2601 1.1822 0.5135 42852TIP3 OH285129 5.700 6.889 11.441 0.4491 0.7549 0.2007 42852TIP3 H185130 5.708 6.965 11.384 1.5625 0.9862 0.6301 42852TIP3 H285131 5.786 6.848 11.439 -0.3041 -0.8801 -0.5157 42853TIP3 OH285132 1.968 9.980 3.001 0.0969 0.2822 0.0884 42853TIP3 H185133 2.035 9.912 3.003 -0.3700 -0.2436 -1.3881 42853TIP3 H285134 1.949 9.993 2.909 -0.4213 1.8515 0.3795 42854TIP3 OH285135 5.809 10.684 1.977 -0.1662 0.2576 0.6516 42854TIP3 H185136 5.779 10.758 1.925 -0.2958 0.1810 0.6178 42854TIP3 H285137 5.836 10.619 1.912 -3.4466 -1.1809 0.5633 42855TIP3 OH285138 6.492 1.316 0.619 0.0034 0.7525 -0.0762 42855TIP3 H185139 6.580 1.279 0.630 -0.7631 -1.3842 -0.7592 42855TIP3 H285140 6.502 1.378 0.546 1.0074 0.7896 0.0720 42856TIP3 OH285141 7.406 10.518 11.866 0.1816 0.1093 0.3407 42856TIP3 H185142 7.422 10.577 11.793 0.6246 1.1810 1.2825 42856TIP3 H285143 7.427 10.569 11.944 1.7765 -1.6528 1.1489 42857TIP3 OH285144 2.838 4.741 8.312 0.0413 -0.3655 -0.3142 42857TIP3 H185145 2.801 4.710 8.394 1.2630 -0.8551 0.0786 42857TIP3 H285146 2.766 4.785 8.268 -0.6978 -0.3245 0.9007 42858TIP3 OH285147 2.264 3.144 8.813 -0.2756 0.5433 0.1125 42858TIP3 H185148 2.329 3.147 8.884 -0.8892 0.9961 0.6643 42858TIP3 H285149 2.312 3.175 8.736 0.7936 -1.2423 -0.0127 42859TIP3 OH285150 6.364 5.920 11.268 0.3472 -0.0518 -0.1922 42859TIP3 H185151 6.324 5.966 11.342 2.3611 2.2378 -0.4103 42859TIP3 H285152 6.318 5.955 11.191 -0.0793 -0.6012 -0.1924 42860TIP3 OH285153 2.922 5.275 11.643 0.1030 -0.0622 -0.1596 42860TIP3 H185154 2.945 5.367 11.656 2.8598 -0.5618 -0.8525 42860TIP3 H285155 2.855 5.257 11.709 1.0618 1.8942 1.4564 42861TIP3 OH285156 3.215 2.904 8.752 0.3169 0.4424 -0.5130 42861TIP3 H185157 3.222 2.928 8.844 0.4977 0.9116 -0.6460 42861TIP3 H285158 3.305 2.887 8.725 0.4069 1.4318 -0.8945 42862TIP3 OH285159 10.046 4.373 10.436 -0.4383 0.0581 0.0122 42862TIP3 H185160 10.014 4.352 10.348 1.0425 0.1926 -0.5836 42862TIP3 H285161 10.097 4.296 10.461 1.3641 1.0966 -0.3633 42863TIP3 OH285162 5.727 11.853 0.024 -0.5177 0.3411 0.6776 42863TIP3 H185163 5.716 11.928 -0.034 -0.0657 0.0061 0.1485 42863TIP3 H285164 5.810 11.869 0.069 0.5618 -0.7561 -0.8497 42864TIP3 OH285165 2.503 2.504 11.917 -0.1274 -0.2978 0.4602 42864TIP3 H185166 2.477 2.525 12.007 -2.4549 0.7595 -0.4096 42864TIP3 H285167 2.467 2.417 11.901 1.2517 -0.9861 0.8508 42865TIP3 OH285168 7.928 4.534 11.582 -0.4559 0.5405 -0.0077 42865TIP3 H185169 7.842 4.560 11.613 -0.0850 0.1826 1.3915 42865TIP3 H285170 7.939 4.581 11.499 -3.2739 -1.8161 -1.9635 42866TIP3 OH285171 2.788 4.170 11.194 0.9929 -0.2863 -0.3132 42866TIP3 H185172 2.704 4.213 11.211 1.7812 1.0707 0.3054 42866TIP3 H285173 2.836 4.179 11.277 1.9410 -0.5647 -0.8263 42867TIP3 OH285174 4.649 0.161 0.899 0.4790 0.3124 0.4490 42867TIP3 H185175 4.715 0.116 0.845 0.0505 0.0385 0.1448 42867TIP3 H285176 4.565 0.134 0.861 0.2150 2.1925 -0.4048 42868TIP3 OH285177 6.350 4.556 1.615 -0.5253 -0.3373 -0.2306 42868TIP3 H185178 6.305 4.479 1.578 -0.0905 -0.3953 -0.6542 42868TIP3 H285179 6.387 4.600 1.539 -0.4449 0.0835 0.0521 42869TIP3 OH285180 11.180 0.963 1.724 -0.0168 0.2901 -0.2123 42869TIP3 H185181 11.237 0.897 1.764 -0.6288 -0.6610 -0.8619 42869TIP3 H285182 11.125 0.913 1.663 -2.4037 0.9726 1.2537 42870TIP3 OH285183 8.443 6.529 12.274 0.1090 0.4939 -0.1217 42870TIP3 H185184 8.421 6.467 12.343 2.9637 -0.4668 0.0508 42870TIP3 H285185 8.506 6.589 12.315 -1.3284 2.5402 -0.7581 42871TIP3 OH285186 10.472 9.433 1.080 -0.5821 -0.4947 -0.1759 42871TIP3 H185187 10.494 9.497 1.149 1.6235 -1.6561 0.2998 42871TIP3 H285188 10.454 9.487 1.003 1.6817 0.7862 0.0837 42872TIP3 OH285189 7.656 6.964 0.886 -0.3236 -0.5392 0.2558 42872TIP3 H185190 7.714 7.030 0.847 0.7677 -0.0562 2.5218 42872TIP3 H285191 7.681 6.882 0.844 -0.7432 0.2490 -1.6167 42873TIP3 OH285192 7.602 5.841 11.729 0.1398 -0.3873 0.2944 42873TIP3 H185193 7.523 5.788 11.731 0.1141 -0.3301 0.9530 42873TIP3 H285194 7.674 5.778 11.730 0.1012 -0.4382 -0.2770 42874TIP3 OH285195 8.973 6.605 3.068 0.3967 -0.4293 -0.7517 42874TIP3 H185196 8.956 6.694 3.039 -0.3769 0.2932 1.6508 42874TIP3 H285197 9.048 6.612 3.127 -1.6868 -0.6468 2.1641 42875TIP3 OH285198 11.579 0.122 2.290 -0.6980 -0.1924 -0.6166 42875TIP3 H185199 11.656 0.110 2.346 -0.4293 -1.9161 -1.2993 42875TIP3 H285200 11.520 0.051 2.315 -1.1026 -0.2341 -1.6466 42876TIP3 OH285201 8.140 2.498 0.374 0.0723 -0.5985 -0.5485 42876TIP3 H185202 8.214 2.539 0.328 0.3637 -0.9680 -0.4106 42876TIP3 H285203 8.181 2.440 0.439 -0.2381 1.6582 1.8585 42877TIP3 OH285204 -0.027 11.470 0.334 0.2765 -0.2494 -0.4605 42877TIP3 H185205 -0.004 11.461 0.242 2.0127 1.0998 -0.2068 42877TIP3 H285206 0.055 11.492 0.378 -0.3411 -1.6689 1.5676 42878TIP3 OH285207 2.498 7.418 9.920 0.0618 0.5253 0.1793 42878TIP3 H185208 2.505 7.479 9.847 -0.4127 -0.9951 -1.2038 42878TIP3 H285209 2.583 7.374 9.924 -0.2624 -0.1642 -0.2050 42879TIP3 OH285210 2.524 11.591 0.436 0.0941 0.3700 -0.0203 42879TIP3 H185211 2.512 11.659 0.371 0.6963 -1.1171 -1.7550 42879TIP3 H285212 2.617 11.596 0.460 0.2456 -0.1347 -0.4963 42880TIP3 OH285213 10.433 7.187 10.095 0.1428 -0.4638 0.5594 42880TIP3 H185214 10.466 7.127 10.028 -0.3543 0.9410 -0.9942 42880TIP3 H285215 10.375 7.133 10.149 2.0468 -2.0832 1.0916 42881TIP3 OH285216 1.446 3.784 10.147 0.1532 -0.2370 0.4708 42881TIP3 H185217 1.450 3.840 10.225 -2.0169 -0.5758 0.8838 42881TIP3 H285218 1.404 3.839 10.081 1.0678 -0.2966 -0.1877 42882TIP3 OH285219 9.892 5.482 9.751 -0.0050 0.6122 -0.4127 42882TIP3 H185220 9.896 5.481 9.847 0.7852 0.8144 -0.4388 42882TIP3 H285221 9.978 5.449 9.723 -1.0404 -1.7181 -1.0690 42883TIP3 OH285222 6.298 6.362 12.709 0.2958 -0.5603 0.4277 42883TIP3 H185223 6.282 6.299 12.639 -0.7552 -0.3216 0.4357 42883TIP3 H285224 6.309 6.446 12.663 2.0294 -0.7740 0.3905 42884TIP3 OH285225 11.651 11.440 8.502 0.0997 1.1141 -0.6635 42884TIP3 H185226 11.658 11.529 8.538 -1.6046 -0.7453 5.4303 42884TIP3 H285227 11.559 11.417 8.514 0.6055 -1.6773 -1.4717 42885TIP3 OH285228 6.823 1.247 8.833 -0.3112 -0.2718 0.0688 42885TIP3 H185229 6.882 1.200 8.774 0.6805 -0.6796 1.3367 42885TIP3 H285230 6.760 1.181 8.862 -0.1498 -0.3343 0.2811 42886TIP3 OH285231 11.366 4.966 0.400 0.0344 0.1477 0.2753 42886TIP3 H185232 11.363 4.874 0.426 -0.8397 -1.0586 -3.4056 42886TIP3 H285233 11.280 5.000 0.422 0.2424 -0.0053 1.3515 42887TIP3 OH285234 1.933 2.364 2.143 0.7482 -0.4406 0.0688 42887TIP3 H185235 1.859 2.312 2.173 0.6686 -0.6896 -0.5390 42887TIP3 H285236 1.961 2.321 2.062 2.1492 -0.9148 0.7581 42888TIP3 OH285237 5.358 11.286 9.727 0.6870 0.2550 -0.6823 42888TIP3 H185238 5.286 11.283 9.790 -0.5967 0.7848 -2.0456 42888TIP3 H285239 5.343 11.210 9.670 1.2747 0.3008 -0.9091 42889TIP3 OH285240 10.520 0.411 3.128 0.0157 0.1197 0.3182 42889TIP3 H185241 10.509 0.454 3.043 1.0479 -0.2738 -0.0321 42889TIP3 H285242 10.434 0.374 3.148 0.2765 -1.8156 -1.6874 42890TIP3 OH285243 3.353 9.745 11.777 -0.2111 0.3810 -0.4907 42890TIP3 H185244 3.416 9.784 11.837 0.8556 0.6114 -1.7167 42890TIP3 H285245 3.297 9.691 11.832 0.6048 0.7429 0.7252 42891TIP3 OH285246 6.939 3.710 0.365 0.1447 0.4997 0.1724 42891TIP3 H185247 6.898 3.795 0.349 -0.5606 -0.0406 -1.0365 42891TIP3 H285248 7.021 3.713 0.315 -0.7713 -0.1823 -1.4703 42892TIP3 OH285249 11.257 11.452 3.072 0.0437 -0.4951 0.7251 42892TIP3 H185250 11.212 11.380 3.029 0.6304 -0.2672 -0.3093 42892TIP3 H285251 11.188 11.502 3.114 -0.6472 -0.3542 -0.5335 42893TIP3 OH285252 11.551 5.558 12.179 0.0530 0.1680 -0.2800 42893TIP3 H185253 11.600 5.498 12.123 0.5649 0.0491 0.2836 42893TIP3 H285254 11.589 5.644 12.162 2.0181 -0.2137 1.7655 42894TIP3 OH285255 10.751 8.011 10.608 -0.1996 0.2106 0.1471 42894TIP3 H185256 10.741 7.953 10.683 -0.4307 0.7845 0.5689 42894TIP3 H285257 10.758 7.953 10.533 -1.3400 -0.3364 0.4538 42895TIP3 OH285258 0.954 0.334 2.832 0.2050 -0.2078 -0.1098 42895TIP3 H185259 0.864 0.312 2.856 0.1834 0.7179 0.7536 42895TIP3 H285260 1.003 0.254 2.848 -0.3029 -0.4361 0.3569 42896TIP3 OH285261 2.742 4.853 11.983 -0.2357 0.0397 -0.2088 42896TIP3 H185262 2.769 4.767 11.950 -0.0928 0.3705 -0.9702 42896TIP3 H285263 2.720 4.837 12.075 -1.8210 -1.1446 -0.7511 42897TIP3 OH285264 0.327 2.643 9.521 -0.3947 0.2070 -0.1834 42897TIP3 H185265 0.247 2.591 9.519 -0.0284 -0.3585 -1.2870 42897TIP3 H285266 0.310 2.714 9.460 0.1376 -0.2443 -0.8752 42898TIP3 OH285267 7.335 3.076 0.855 -0.0786 -0.0597 -0.0374 42898TIP3 H185268 7.369 3.123 0.778 -0.5606 -1.8249 -1.4030 42898TIP3 H285269 7.250 3.043 0.826 0.0640 -1.3925 1.0020 42899TIP3 OH285270 9.499 10.486 0.313 -0.7145 -0.1367 -0.5321 42899TIP3 H185271 9.441 10.535 0.372 -1.4827 -2.1672 0.5019 42899TIP3 H285272 9.537 10.553 0.256 0.7909 2.1497 2.7967 42900TIP3 OH285273 11.928 0.896 12.717 0.5216 0.3730 -0.2811 42900TIP3 H185274 11.894 0.810 12.740 0.5983 0.4139 -0.0138 42900TIP3 H285275 11.852 0.954 12.718 0.7317 0.6639 1.2810 42901TIP3 OH285276 9.805 4.281 12.742 -0.2205 0.4885 -0.1731 42901TIP3 H185277 9.719 4.304 12.708 -0.9659 0.2698 1.4574 42901TIP3 H285278 9.790 4.263 12.835 1.4180 -0.5079 -0.0617 42902TIP3 OH285279 11.280 3.391 11.314 -0.1852 0.3747 0.7529 42902TIP3 H185280 11.364 3.348 11.325 -0.0563 0.4212 -0.0033 42902TIP3 H285281 11.269 3.443 11.393 1.2438 1.6204 0.1845 42903TIP3 OH285282 0.544 9.525 2.340 -0.0194 0.1318 0.1321 42903TIP3 H185283 0.466 9.470 2.336 -1.4605 2.0199 0.5530 42903TIP3 H285284 0.616 9.464 2.355 -1.3406 -1.7274 -0.6959 42904TIP3 OH285285 3.204 1.650 0.824 0.8319 0.3672 -1.2099 42904TIP3 H185286 3.159 1.617 0.902 0.5970 1.1966 -0.9781 42904TIP3 H285287 3.148 1.621 0.751 -0.0893 1.3484 -0.9270 42905TIP3 OH285288 6.863 7.989 10.870 -0.4618 0.6689 -0.5034 42905TIP3 H185289 6.947 8.026 10.895 -0.1873 0.1726 -0.6635 42905TIP3 H285290 6.810 7.992 10.949 -0.2317 0.8285 -0.3555 42906TIP3 OH285291 6.717 2.722 2.659 0.3677 0.4509 -0.5908 42906TIP3 H185292 6.645 2.757 2.712 0.4343 1.3335 -1.0644 42906TIP3 H285293 6.795 2.737 2.711 0.1120 -1.5876 0.4536 42907TIP3 OH285294 4.541 5.711 12.910 0.3685 0.0162 -0.2121 42907TIP3 H185295 4.613 5.654 12.883 0.2756 -0.8349 1.2890 42907TIP3 H285296 4.582 5.776 12.967 -0.0740 -0.6104 0.8391 42908TIP3 OH285297 2.670 4.933 8.174 0.0391 0.4157 0.3837 42908TIP3 H185298 2.628 5.016 8.149 -0.4401 0.7772 2.2416 42908TIP3 H285299 2.603 4.887 8.226 0.8986 -0.3729 0.8190 42909TIP3 OH285300 7.172 10.542 9.040 0.3020 0.0441 -0.2003 42909TIP3 H185301 7.189 10.595 8.962 -0.7677 -0.1444 -0.5693 42909TIP3 H285302 7.105 10.591 9.088 1.0071 0.2010 0.6591 42910TIP3 OH285303 1.042 1.896 2.006 -0.4580 -0.3590 0.4563 42910TIP3 H185304 0.952 1.865 2.018 -0.4077 -0.0522 1.7810 42910TIP3 H285305 1.033 1.982 1.964 -0.7263 -0.8260 -0.4499 42911TIP3 OH285306 0.878 6.868 3.424 0.1000 0.2270 0.2935 42911TIP3 H185307 0.875 6.850 3.518 0.3855 -1.6958 -0.0220 42911TIP3 H285308 0.816 6.805 3.386 0.2950 0.7047 -0.8448 42912TIP3 OH285309 11.146 5.764 11.807 -0.3911 -0.7275 -0.0198 42912TIP3 H185310 11.214 5.822 11.841 0.6131 -1.0134 -1.4668 42912TIP3 H285311 11.073 5.822 11.786 0.4303 -0.0190 -1.0153 42913TIP3 OH285312 4.693 1.845 12.001 -0.6282 -0.0162 0.8685 42913TIP3 H185313 4.709 1.927 11.955 -0.0369 -0.7397 -0.2659 42913TIP3 H285314 4.780 1.812 12.022 -0.7341 -1.6117 -1.0122 42914TIP3 OH285315 3.229 7.863 1.397 0.4298 0.0830 -0.9356 42914TIP3 H185316 3.277 7.928 1.447 1.0136 0.0248 -1.4086 42914TIP3 H285317 3.139 7.895 1.396 0.2355 -0.3149 0.8099 42915TIP3 OH285318 3.737 3.755 10.077 -0.3134 0.9878 -0.2798 42915TIP3 H185319 3.722 3.754 9.982 2.5551 0.9372 -0.8071 42915TIP3 H285320 3.831 3.770 10.086 -0.1749 -0.9781 2.5453 42916TIP3 OH285321 6.307 5.632 2.681 -0.6605 0.4504 0.7491 42916TIP3 H185322 6.355 5.558 2.643 -2.4918 -0.5207 0.1877 42916TIP3 H285323 6.322 5.704 2.620 0.9648 0.5321 1.1832 42917TIP3 OH285324 2.728 0.671 3.645 -0.1313 0.3275 -0.3123 42917TIP3 H185325 2.783 0.661 3.567 0.7263 -1.3489 0.4653 42917TIP3 H285326 2.783 0.718 3.707 -0.6926 1.3509 -0.5679 42918TIP3 OH285327 10.677 3.483 0.522 0.5324 0.4865 -0.0625 42918TIP3 H185328 10.644 3.558 0.572 1.0739 0.9174 -0.3421 42918TIP3 H285329 10.721 3.428 0.587 -0.9959 -0.2713 0.3807 42919TIP3 OH285330 11.199 8.544 12.330 -0.2696 0.5825 0.0923 42919TIP3 H185331 11.238 8.558 12.416 2.3825 -2.3505 -0.4320 42919TIP3 H285332 11.182 8.450 12.326 -3.0952 1.0400 -1.6015 42920TIP3 OH285333 7.816 5.408 1.270 -0.1303 -0.2843 -0.2463 42920TIP3 H185334 7.846 5.498 1.261 0.3339 -0.4671 -0.5604 42920TIP3 H285335 7.854 5.362 1.195 -0.7405 -0.6415 -0.3427 42921TIP3 OH285336 8.167 3.481 9.266 0.0645 -0.2094 -0.0588 42921TIP3 H185337 8.231 3.418 9.234 2.1627 0.9774 1.5570 42921TIP3 H285338 8.154 3.541 9.192 4.6334 2.3483 0.8434 42922TIP3 OH285339 3.432 1.756 11.446 0.8807 -0.2209 0.3603 42922TIP3 H185340 3.342 1.748 11.413 0.0569 0.3091 2.3584 42922TIP3 H285341 3.479 1.684 11.403 -0.7680 -1.2125 0.1264 42923TIP3 OH285342 11.287 10.041 3.524 0.1615 -0.7483 0.0903 42923TIP3 H185343 11.272 10.076 3.612 1.4379 0.4603 -0.1268 42923TIP3 H285344 11.207 10.064 3.475 0.1865 0.2162 0.4699 42924TIP3 OH285345 0.028 5.417 3.207 0.2111 0.0938 -0.1657 42924TIP3 H185346 0.003 5.461 3.126 -0.0422 -1.0357 -0.7156 42924TIP3 H285347 0.124 5.418 3.206 0.2178 -0.3572 -0.7458 42925TIP3 OH285348 9.080 3.350 9.284 0.1467 0.1008 0.4340 42925TIP3 H185349 9.107 3.322 9.197 0.7562 -0.3969 0.7786 42925TIP3 H285350 9.140 3.306 9.344 0.7673 1.6832 1.0316 42926TIP3 OH285351 9.125 4.024 11.904 -0.4167 0.1565 -0.5694 42926TIP3 H185352 9.078 3.967 11.844 0.2531 -1.3191 0.2569 42926TIP3 H285353 9.077 4.107 11.900 -0.0953 0.3161 -3.4961 42927TIP3 OH285354 9.076 3.054 12.320 0.2426 -0.2951 0.2267 42927TIP3 H185355 9.010 3.121 12.334 0.7544 0.2111 0.2561 42927TIP3 H285356 9.153 3.085 12.367 1.0203 -0.0672 -1.1403 42928TIP3 OH285357 4.488 3.917 0.640 -0.6735 0.2042 -0.2257 42928TIP3 H185358 4.468 3.919 0.546 -1.0760 1.0110 -0.1270 42928TIP3 H285359 4.579 3.888 0.644 -0.9023 -0.6351 -0.8227 42929TIP3 OH285360 0.540 10.322 2.385 0.2058 -0.9730 -0.5216 42929TIP3 H185361 0.487 10.323 2.465 0.2449 1.1341 -0.4699 42929TIP3 H285362 0.521 10.237 2.345 -1.0031 -1.4366 0.9338 42930TIP3 OH285363 3.910 0.612 8.635 0.9215 0.3407 -0.1075 42930TIP3 H185364 3.918 0.623 8.540 -2.8397 2.6955 -0.3611 42930TIP3 H285365 3.841 0.546 8.646 -0.3154 1.7064 0.8285 42931TIP3 OH285366 0.805 2.864 1.230 0.5739 -0.2633 -0.2879 42931TIP3 H185367 0.742 2.792 1.239 0.0257 0.3399 1.0614 42931TIP3 H285368 0.818 2.894 1.320 2.6018 -0.1892 -0.5734 42932TIP3 OH285369 6.876 0.332 11.138 0.8522 -0.1989 0.0261 42932TIP3 H185370 6.820 0.275 11.086 0.7693 1.1619 -1.4670 42932TIP3 H285371 6.900 0.403 11.078 1.9850 0.6585 1.4266 42933TIP3 OH285372 7.193 3.164 11.918 -0.8336 -0.2690 -0.0697 42933TIP3 H185373 7.201 3.125 12.005 -1.1346 -2.3887 -0.9409 42933TIP3 H285374 7.108 3.207 11.919 -1.5009 -1.5450 0.2385 42934TIP3 OH285375 11.057 5.223 2.535 0.2332 0.2289 -0.8263 42934TIP3 H185376 11.027 5.133 2.551 2.2694 -0.0273 2.6798 42934TIP3 H285377 11.076 5.226 2.442 -2.1489 -2.1731 -1.5361 42935TIP3 OH285378 11.878 7.694 0.725 0.4243 -0.5317 -0.1144 42935TIP3 H185379 11.907 7.637 0.797 -0.4793 -0.7714 0.0758 42935TIP3 H285380 11.825 7.761 0.768 -0.5564 -0.9757 -0.5956 42936TIP3 OH285381 1.659 6.553 8.231 0.7275 -0.3023 0.2648 42936TIP3 H185382 1.667 6.610 8.155 2.2304 -1.7534 -0.7471 42936TIP3 H285383 1.745 6.512 8.240 0.5214 -0.3668 2.6207 42937TIP3 OH285384 6.174 0.459 2.410 -0.1385 -0.3018 0.2649 42937TIP3 H185385 6.147 0.381 2.458 -2.3465 1.1260 1.4460 42937TIP3 H285386 6.238 0.501 2.467 -1.6229 0.5889 1.3322 42938TIP3 OH285387 8.083 6.245 4.038 0.4651 0.0227 0.0473 42938TIP3 H185388 8.078 6.288 4.123 -1.6728 -1.3010 0.6757 42938TIP3 H285389 8.176 6.250 4.013 1.0578 0.8013 2.2543 42939TIP3 OH285390 0.632 11.360 1.591 -0.4261 -0.2509 -0.1804 42939TIP3 H185391 0.628 11.339 1.684 -1.6316 0.5306 -0.0375 42939TIP3 H285392 0.598 11.281 1.548 0.6989 -0.8542 -0.0324 42940TIP3 OH285393 6.354 6.973 3.351 0.5275 0.5041 0.0624 42940TIP3 H185394 6.285 7.032 3.322 -0.4543 -0.5003 0.3137 42940TIP3 H285395 6.432 7.029 3.357 -0.1235 1.5320 -0.7528 42941TIP3 OH285396 1.480 6.484 2.656 0.0250 -0.1885 0.2481 42941TIP3 H185397 1.467 6.510 2.564 0.7789 -1.6218 -0.2788 42941TIP3 H285398 1.455 6.392 2.659 -0.1501 -0.1162 1.5333 42942TIP3 OH285399 5.622 0.636 9.282 0.3584 0.0910 -0.0681 42942TIP3 H185400 5.560 0.650 9.211 1.1020 -0.0977 -0.7659 42942TIP3 H285401 5.592 0.694 9.352 -1.1068 -0.6457 -0.0590 42943TIP3 OH285402 3.803 10.138 4.371 -0.2027 0.2889 0.4008 42943TIP3 H185403 3.715 10.172 4.388 0.0446 1.1562 0.0090 42943TIP3 H285404 3.807 10.057 4.422 -1.6946 -0.4895 -0.6439 42944TIP3 OH285405 6.330 2.847 0.962 -0.2762 0.4281 -0.2736 42944TIP3 H185406 6.327 2.752 0.946 -0.2121 0.4422 -0.3682 42944TIP3 H285407 6.238 2.872 0.971 -0.2965 0.3663 -0.3037 42945TIP3 OH285408 5.984 7.016 10.759 0.1606 -0.3603 -0.4861 42945TIP3 H185409 6.072 7.010 10.721 0.0386 1.8242 -1.2760 42945TIP3 H285410 5.955 6.925 10.768 2.7394 -1.1708 0.4104 42946TIP3 OH285411 6.838 6.321 2.821 -0.3097 0.1202 0.1194 42946TIP3 H185412 6.906 6.306 2.886 1.1960 0.9281 -1.2159 42946TIP3 H285413 6.788 6.395 2.856 -0.9284 -0.8473 1.3912 42947TIP3 OH285414 5.186 5.212 12.206 0.5549 0.6330 -0.2326 42947TIP3 H185415 5.182 5.307 12.198 0.9679 0.7933 1.2041 42947TIP3 H285416 5.099 5.182 12.180 0.6075 1.3347 -1.2786 42948TIP3 OH285417 2.024 11.870 9.789 -0.2745 0.2711 0.3286 42948TIP3 H185418 1.975 11.790 9.809 0.3881 -0.6992 -1.6185 42948TIP3 H285419 1.958 11.940 9.793 -0.9388 -0.3935 1.6942 42949TIP3 OH285420 2.279 5.349 11.993 -0.1695 -0.2307 -0.5479 42949TIP3 H185421 2.270 5.431 11.945 -1.4895 0.5970 1.0281 42949TIP3 H285422 2.312 5.287 11.928 -0.9091 1.0808 -2.2508 42950TIP3 OH285423 3.604 1.926 1.343 -0.0749 -0.1222 -0.3294 42950TIP3 H185424 3.601 2.021 1.359 -0.2290 -0.1301 -0.3070 42950TIP3 H285425 3.512 1.901 1.333 -0.1365 -0.5100 1.0173 42951TIP3 OH285426 7.554 9.517 10.964 -0.0024 -0.5644 0.1708 42951TIP3 H185427 7.492 9.446 10.944 0.2047 -0.6670 -0.1194 42951TIP3 H285428 7.632 9.495 10.913 -0.1299 0.1585 -0.3494 42952TIP3 OH285429 1.668 3.573 1.283 -0.1385 -0.1597 -0.2782 42952TIP3 H185430 1.758 3.544 1.266 -0.8458 -1.8312 -1.4452 42952TIP3 H285431 1.678 3.655 1.331 2.0253 0.8373 -2.2274 42953TIP3 OH285432 1.607 9.930 8.163 -0.3625 0.2968 -0.3661 42953TIP3 H185433 1.527 9.971 8.132 0.0836 3.1156 1.8159 42953TIP3 H285434 1.578 9.869 8.230 -0.7677 -0.0126 -0.8127 42954TIP3 OH285435 7.749 5.294 1.705 0.2620 -0.6228 -0.2915 42954TIP3 H185436 7.690 5.359 1.744 -1.1091 -1.9340 -0.0959 42954TIP3 H285437 7.809 5.270 1.776 0.1326 -0.3250 -0.0774 42955TIP3 OH285438 1.506 4.863 2.086 0.1643 -0.3487 -0.5755 42955TIP3 H185439 1.417 4.867 2.048 0.2408 0.6483 -0.6528 42955TIP3 H285440 1.501 4.917 2.164 1.1337 1.0823 -1.4720 42956TIP3 OH285441 10.913 10.699 2.678 0.1090 -0.3517 0.0969 42956TIP3 H185442 10.837 10.667 2.727 -1.4852 0.5414 -1.6606 42956TIP3 H285443 10.920 10.791 2.702 -0.8785 0.1754 -1.4801 42957TIP3 OH285444 4.352 8.317 0.659 0.4602 0.1151 -0.0388 42957TIP3 H185445 4.260 8.318 0.630 0.6668 -1.3569 -0.8787 42957TIP3 H285446 4.349 8.345 0.750 -0.9939 -1.1113 0.3318 42958TIP3 OH285447 2.876 11.344 10.096 0.0560 -0.0741 0.4801 42958TIP3 H185448 2.943 11.333 10.164 -0.3534 -1.5073 0.6942 42958TIP3 H285449 2.870 11.438 10.083 1.7182 0.1156 0.8507 42959TIP3 OH285450 1.055 6.294 1.979 0.9302 0.3756 -0.2346 42959TIP3 H185451 0.978 6.320 2.030 1.5268 0.4456 0.6520 42959TIP3 H285452 1.020 6.269 1.893 -0.2796 -1.0750 0.6386 42960TIP3 OH285453 0.751 0.132 11.468 -0.0737 0.2283 0.2647 42960TIP3 H185454 0.744 0.194 11.540 2.5267 -0.0946 0.8672 42960TIP3 H285455 0.714 0.051 11.504 1.2446 0.0539 1.2901 42961TIP3 OH285456 8.029 5.790 9.047 0.4909 0.1432 -0.3628 42961TIP3 H185457 8.050 5.734 9.122 -0.8407 0.0658 -0.0239 42961TIP3 H285458 8.047 5.735 8.971 4.3511 1.0381 -0.3026 42962TIP3 OH285459 4.958 2.851 3.737 0.4027 -0.3648 0.2186 42962TIP3 H185460 4.874 2.863 3.691 0.0444 -0.9178 0.7167 42962TIP3 H285461 4.993 2.770 3.700 1.2224 0.3857 -0.7251 42963TIP3 OH285462 3.609 8.788 12.638 0.1867 -0.0073 0.1972 42963TIP3 H185463 3.614 8.877 12.671 -0.5337 -0.2113 0.9047 42963TIP3 H285464 3.683 8.779 12.578 2.2661 0.0506 2.6039 42964TIP3 OH285465 9.592 7.912 12.376 0.2480 0.6102 -0.1539 42964TIP3 H185466 9.611 8.002 12.351 1.6384 0.0352 -1.2873 42964TIP3 H285467 9.664 7.861 12.339 -1.5010 -1.2212 -1.2210 42965TIP3 OH285468 4.807 7.365 12.393 -0.5980 0.1866 0.0667 42965TIP3 H185469 4.727 7.347 12.343 0.0023 -0.0437 -0.8484 42965TIP3 H285470 4.781 7.360 12.484 -1.3104 -1.3872 -0.2016 42966TIP3 OH285471 11.395 2.606 10.102 0.3394 -0.2481 0.2018 42966TIP3 H185472 11.374 2.664 10.175 -1.2992 0.8451 -1.0576 42966TIP3 H285473 11.381 2.518 10.137 -1.9269 0.2877 0.8565 42967TIP3 OH285474 6.713 9.585 1.543 -0.2675 -0.4101 -0.4466 42967TIP3 H185475 6.637 9.546 1.500 -0.4465 -0.0385 -0.4672 42967TIP3 H285476 6.689 9.677 1.556 -0.3449 -0.5712 0.7263 42968TIP3 OH285477 10.256 7.330 1.838 0.0096 0.2886 0.7111 42968TIP3 H185478 10.209 7.347 1.757 0.2969 0.7209 0.6311 42968TIP3 H285479 10.260 7.234 1.845 -2.0938 0.1987 1.4264 42969TIP3 OH285480 7.456 0.660 11.499 0.2559 -0.3350 -0.2441 42969TIP3 H185481 7.461 0.738 11.555 -1.5167 -0.8493 0.7054 42969TIP3 H285482 7.403 0.687 11.425 1.6591 0.0183 -1.1516 42970TIP3 OH285483 5.192 2.665 11.449 0.3176 -0.1549 0.3646 42970TIP3 H185484 5.254 2.607 11.405 -2.0967 -0.5534 -2.8653 42970TIP3 H285485 5.118 2.609 11.470 -1.5283 1.3378 -1.6666 42971TIP3 OH285486 9.473 5.358 4.580 0.1190 -0.0517 -0.5977 42971TIP3 H185487 9.465 5.441 4.627 1.6008 0.3025 -0.8999 42971TIP3 H285488 9.478 5.291 4.648 -1.0898 0.0829 -0.3527 42972TIP3 OH285489 11.597 10.714 11.189 -0.1556 0.3722 -0.7014 42972TIP3 H185490 11.574 10.683 11.276 2.4204 -1.9548 -0.6896 42972TIP3 H285491 11.591 10.809 11.194 -2.4532 0.2236 1.2014 42973TIP3 OH285492 6.240 0.561 11.024 0.9909 -0.1425 -0.5008 42973TIP3 H185493 6.175 0.513 11.075 1.6410 -0.0484 0.4504 42973TIP3 H285494 6.204 0.648 11.014 0.9574 -0.0966 0.0075 42974TIP3 OH285495 2.600 3.314 3.200 -0.3744 -0.3720 -0.1867 42974TIP3 H185496 2.643 3.392 3.164 -0.1235 0.5748 1.9915 42974TIP3 H285497 2.657 3.285 3.271 0.4329 -3.6759 -1.9817 42975TIP3 OH285498 5.320 1.282 8.090 0.2797 0.1480 0.4031 42975TIP3 H185499 5.264 1.265 8.166 0.6217 0.3329 0.7020 42975TIP3 H285500 5.351 1.196 8.063 -0.2294 0.0358 0.1755 42976TIP3 OH285501 5.087 2.604 3.693 0.0498 -0.2461 0.0165 42976TIP3 H185502 5.036 2.564 3.623 -1.0621 0.5662 0.3395 42976TIP3 H285503 5.171 2.627 3.652 -0.2617 -0.5836 -0.8149 42977TIP3 OH285504 3.167 5.871 1.363 -0.3737 0.1491 -0.3915 42977TIP3 H185505 3.198 5.899 1.449 -0.6429 0.8551 -0.5197 42977TIP3 H285506 3.178 5.776 1.363 2.4210 0.3834 -0.6563 42978TIP3 OH285507 3.996 3.059 2.006 -0.0249 0.1619 -0.3289 42978TIP3 H185508 3.979 3.150 1.982 2.4923 0.7528 -0.1271 42978TIP3 H285509 3.923 3.011 1.968 -1.9995 2.3501 0.4493 42979TIP3 OH285510 8.148 6.015 8.309 0.7262 0.2406 -0.0395 42979TIP3 H185511 8.084 6.076 8.271 -0.9356 -0.4995 1.4505 42979TIP3 H285512 8.223 6.020 8.249 -0.9991 0.5372 -2.3384 42980TIP3 OH285513 0.880 3.972 9.665 -0.2902 -0.9003 0.3171 42980TIP3 H185514 0.918 4.041 9.612 -0.5371 -0.8679 0.1819 42980TIP3 H285515 0.785 3.985 9.658 -0.3379 0.1920 2.1660 42981TIP3 OH285516 11.202 6.190 10.015 -0.0405 -0.1998 0.3661 42981TIP3 H185517 11.257 6.138 9.956 1.3369 -1.5138 2.6738 42981TIP3 H285518 11.167 6.126 10.078 -1.8383 1.0625 0.7542 42982TIP3 OH285519 9.460 3.789 0.762 0.0173 -0.0465 0.8283 42982TIP3 H185520 9.422 3.705 0.790 -1.2452 0.3300 0.2822 42982TIP3 H285521 9.458 3.786 0.666 0.6419 0.3162 0.7968 42983TIP3 OH285522 11.684 4.633 8.674 -0.1803 -0.3659 0.3465 42983TIP3 H185523 11.608 4.686 8.699 -0.1384 -0.8562 1.5661 42983TIP3 H285524 11.755 4.665 8.729 0.5810 0.2302 -0.9375 42984TIP3 OH285525 7.120 10.127 2.487 -0.0640 0.2856 0.2408 42984TIP3 H185526 7.113 10.184 2.564 -1.4614 0.0248 0.3424 42984TIP3 H285527 7.193 10.068 2.507 0.0243 0.6610 1.0670 42985TIP3 OH285528 1.148 3.151 11.787 -0.2265 -0.2187 -0.1114 42985TIP3 H185529 1.161 3.157 11.693 0.6212 -3.1235 -0.2842 42985TIP3 H285530 1.235 3.133 11.822 -0.7689 -0.7064 1.0450 42986TIP3 OH285531 1.570 6.257 12.968 -0.3665 0.0809 0.3531 42986TIP3 H185532 1.607 6.309 13.038 -1.7094 -0.8755 1.8482 42986TIP3 H285533 1.637 6.192 12.947 -0.0898 0.1560 1.0093 42987TIP3 OH285534 2.618 7.151 1.595 0.3405 -0.1360 -0.2161 42987TIP3 H185535 2.645 7.074 1.645 1.2513 0.0537 -0.3962 42987TIP3 H285536 2.531 7.171 1.628 1.0884 0.2692 1.6803 42988TIP3 OH285537 2.835 10.382 4.986 -0.3446 0.4991 -0.1637 42988TIP3 H185538 2.870 10.374 4.897 0.7049 -0.3897 0.3135 42988TIP3 H285539 2.812 10.293 5.011 0.7321 0.5185 0.9908 42989TIP3 OH285540 0.839 1.954 2.230 -0.6303 0.0807 -0.2356 42989TIP3 H185541 0.787 2.015 2.283 0.9433 -0.4247 2.0389 42989TIP3 H285542 0.797 1.869 2.243 0.3781 -0.2342 1.1672 42990TIP3 OH285543 0.341 11.374 9.903 0.0977 0.3329 0.3137 42990TIP3 H185544 0.383 11.382 9.988 3.9673 1.5061 -1.5024 42990TIP3 H285545 0.337 11.464 9.870 -1.2009 -0.1085 -0.8321 42991TIP3 OH285546 1.793 1.112 12.085 0.0233 0.1925 -0.1682 42991TIP3 H185547 1.873 1.164 12.076 0.0607 0.4717 1.4450 42991TIP3 H285548 1.823 1.028 12.120 -0.3225 0.0836 -0.1290 42992TIP3 OH285549 1.373 8.528 4.051 0.3387 0.7253 0.2300 42992TIP3 H185550 1.465 8.536 4.077 0.2280 -1.4242 1.5699 42992TIP3 H285551 1.372 8.452 3.992 -0.6077 0.4739 0.5433 42993TIP3 OH285552 9.357 8.516 3.804 -0.2708 0.0541 -0.1988 42993TIP3 H185553 9.401 8.555 3.880 -0.1060 2.0647 -1.2571 42993TIP3 H285554 9.289 8.580 3.781 -0.1881 -0.4175 -1.8671 42994TIP3 OH285555 1.403 0.739 8.919 0.5884 0.3918 0.4211 42994TIP3 H185556 1.354 0.808 8.963 -2.0085 -0.3104 -1.1558 42994TIP3 H285557 1.478 0.783 8.881 -0.5027 2.2013 0.2364 42995TIP3 OH285558 2.261 1.495 1.172 0.2982 0.1032 0.6569 42995TIP3 H185559 2.279 1.507 1.079 0.5331 -1.2036 0.5222 42995TIP3 H285560 2.287 1.578 1.212 3.1864 -0.3947 -0.0204 42996TIP3 OH285561 9.590 6.070 9.298 -0.0146 0.5861 -0.2884 42996TIP3 H185562 9.507 6.022 9.298 -0.2656 1.0168 -0.4123 42996TIP3 H285563 9.631 6.047 9.382 -0.0612 0.0365 -0.4115 42997TIP3 OH285564 3.307 7.849 11.231 0.0863 0.0695 0.2074 42997TIP3 H185565 3.379 7.808 11.278 -1.1606 -1.3123 0.9833 42997TIP3 H285566 3.228 7.804 11.262 -1.1479 1.6252 -0.4976 42998TIP3 OH285567 4.897 8.716 0.005 0.0087 0.7402 0.3045 42998TIP3 H185568 4.876 8.648 -0.059 0.1257 2.3854 -1.5501 42998TIP3 H285569 4.928 8.667 0.082 -0.3321 -1.3007 -0.7911 42999TIP3 OH285570 3.241 9.515 4.089 -0.6805 0.0929 -0.1390 42999TIP3 H185571 3.231 9.498 3.996 -0.4786 0.6574 -0.2690 42999TIP3 H285572 3.282 9.436 4.124 -0.2851 0.0854 -0.6169 43000TIP3 OH285573 8.911 5.007 2.936 -0.1476 -0.6969 0.4393 43000TIP3 H185574 8.823 4.995 2.971 -0.3135 -1.6168 -0.2312 43000TIP3 H285575 8.963 4.940 2.979 0.2944 0.0166 1.0304 43001TIP3 OH285576 10.201 6.380 10.463 0.6053 0.4724 -0.2382 43001TIP3 H185577 10.142 6.324 10.514 -0.5614 -1.2302 -3.1671 43001TIP3 H285578 10.152 6.461 10.452 -0.2403 -0.0802 -0.6972 43002TIP3 OH285579 3.597 10.865 2.654 0.7179 -0.1047 -1.1440 43002TIP3 H185580 3.574 10.919 2.579 -0.6873 -0.6839 -1.1695 43002TIP3 H285581 3.513 10.832 2.686 1.5085 -2.4433 -1.2779 43003TIP3 OH285582 6.061 7.647 3.219 0.4525 -0.4118 0.1140 43003TIP3 H185583 6.117 7.628 3.144 -0.8968 -1.1328 -0.7436 43003TIP3 H285584 5.978 7.605 3.198 -0.7898 1.5460 0.8381 43004TIP3 OH285585 0.891 2.696 2.074 0.3266 -0.9016 -0.0853 43004TIP3 H185586 0.957 2.651 2.127 0.2859 -0.2502 0.5289 43004TIP3 H285587 0.818 2.712 2.134 0.7978 1.0008 0.0156 43005TIP3 OH285588 2.760 1.505 0.727 0.2782 0.1751 -0.0579 43005TIP3 H185589 2.769 1.495 0.822 0.0522 -0.6629 -0.1136 43005TIP3 H285590 2.842 1.547 0.699 0.1189 0.9242 0.5700 43006TIP3 OH285591 1.793 3.722 11.528 0.2354 0.4125 -0.0155 43006TIP3 H185592 1.816 3.786 11.462 1.8585 -0.8473 -0.7523 43006TIP3 H285593 1.809 3.637 11.486 1.4830 -0.4364 1.9986 43007TIP3 OH285594 1.576 6.519 3.757 -0.0804 0.0542 0.3142 43007TIP3 H185595 1.580 6.584 3.827 1.8999 1.2657 -0.8396 43007TIP3 H285596 1.602 6.437 3.799 -0.0633 0.5179 1.2331 43008TIP3 OH285597 3.073 0.490 8.844 -0.4384 -0.2625 -0.3818 43008TIP3 H185598 3.067 0.397 8.822 1.9983 -0.3610 -0.8919 43008TIP3 H285599 3.073 0.492 8.939 -1.0480 -0.7171 -0.3646 43009TIP3 OH285600 6.958 7.897 11.402 0.3237 -0.7080 0.3641 43009TIP3 H185601 6.985 7.812 11.365 0.9801 -0.2479 -0.2445 43009TIP3 H285602 6.990 7.895 11.492 -0.1777 -1.3408 0.5355 43010TIP3 OH285603 9.419 5.949 2.680 0.4529 0.4506 0.2008 43010TIP3 H185604 9.331 5.930 2.647 -0.0637 0.0641 1.7685 43010TIP3 H285605 9.416 6.043 2.699 0.6019 0.5756 -0.3687 43011TIP3 OH285606 5.107 2.769 8.232 0.1813 0.4104 0.0112 43011TIP3 H185607 5.160 2.848 8.238 -0.9897 1.2459 -0.2623 43011TIP3 H285608 5.069 2.773 8.144 -1.0374 0.3200 0.5131 43012TIP3 OH285609 10.773 7.351 10.589 0.2656 0.3595 0.2350 43012TIP3 H185610 10.859 7.384 10.617 -0.8961 2.5701 1.4446 43012TIP3 H285611 10.739 7.305 10.666 -0.1871 0.7184 0.2568 43013TIP3 OH285612 1.519 2.711 12.215 -0.2161 -0.0947 -0.4634 43013TIP3 H185613 1.558 2.766 12.147 -0.5622 -0.5273 -1.0219 43013TIP3 H285614 1.484 2.636 12.167 0.1400 -0.7460 0.2718 43014TIP3 OH285615 0.673 9.411 10.407 0.3393 0.6506 0.5401 43014TIP3 H185616 0.768 9.413 10.399 0.2150 -0.2868 -2.5631 43014TIP3 H285617 0.651 9.317 10.409 -0.6032 0.7729 -1.6302 43015TIP3 OH285618 11.761 4.932 10.043 0.1684 0.5721 0.3080 43015TIP3 H185619 11.841 4.891 10.010 -0.9732 -2.0466 0.5456 43015TIP3 H285620 11.765 4.919 10.138 -1.0927 -0.7371 0.2082 43016TIP3 OH285621 8.106 2.390 8.373 -0.3566 0.0702 0.0600 43016TIP3 H185622 8.115 2.483 8.390 -0.4178 0.0195 0.3784 43016TIP3 H285623 8.194 2.360 8.353 -0.3861 0.2571 -0.3455 43017TIP3 OH285624 2.971 1.917 10.116 0.1407 -0.2807 -0.1941 43017TIP3 H185625 2.909 1.990 10.109 -0.1323 -0.2948 1.6056 43017TIP3 H285626 2.963 1.871 10.032 2.0271 3.0132 -2.4343 43018TIP3 OH285627 5.878 3.074 2.159 0.1710 -0.0747 -0.5492 43018TIP3 H185628 5.832 3.097 2.240 -1.3125 2.0740 -1.8839 43018TIP3 H285629 5.859 2.981 2.147 -1.3256 0.0414 0.5256 43019TIP3 OH285630 3.955 4.607 11.772 -0.2537 -0.4968 -0.5578 43019TIP3 H185631 3.886 4.549 11.805 -1.1249 0.6792 -0.2742 43019TIP3 H285632 3.920 4.640 11.690 -1.0266 1.7908 0.6115 43020TIP3 OH285633 10.890 8.006 12.624 -0.5714 -0.3346 0.8163 43020TIP3 H185634 10.825 8.056 12.673 -2.4434 0.2214 -1.9760 43020TIP3 H285635 10.837 7.947 12.569 1.2474 0.0965 -1.5422 43021TIP3 OH285636 8.271 5.018 8.855 -1.0382 -0.5127 -0.5166 43021TIP3 H185637 8.202 5.061 8.906 -0.4576 -1.3930 1.0890 43021TIP3 H285638 8.256 5.046 8.765 -1.5827 1.8014 0.2425 43022TIP3 OH285639 7.906 4.806 9.700 -0.7576 0.3790 -0.0671 43022TIP3 H185640 7.820 4.838 9.728 -1.3162 -0.8243 -0.3359 43022TIP3 H285641 7.887 4.750 9.624 0.1761 -0.5436 0.3525 43023TIP3 OH285642 10.610 1.713 12.040 -0.6160 -0.2612 0.0817 43023TIP3 H185643 10.651 1.734 12.124 -0.3218 -0.7170 0.0566 43023TIP3 H285644 10.564 1.793 12.014 0.7394 0.4494 -0.1857 43024TIP3 OH285645 3.978 8.960 10.620 -0.4248 0.4926 0.7454 43024TIP3 H185646 3.952 8.911 10.541 -1.8432 1.1930 0.7383 43024TIP3 H285647 4.009 9.044 10.586 -1.0967 0.8185 0.9145 43025TIP3 OH285648 8.843 10.552 12.969 -0.0533 0.5559 -0.0077 43025TIP3 H185649 8.787 10.475 12.966 -1.6083 1.6460 0.1539 43025TIP3 H285650 8.877 10.554 13.058 -0.5540 0.4384 0.1862 43026TIP3 OH285651 11.291 5.886 0.406 0.3771 -0.4840 0.0833 43026TIP3 H185652 11.329 5.966 0.441 1.8137 -1.1702 0.1542 43026TIP3 H285653 11.243 5.848 0.480 1.4499 -0.7395 0.6685 43027TIP3 OH285654 8.489 1.611 9.611 -0.2606 -0.1022 0.1815 43027TIP3 H185655 8.513 1.670 9.683 3.4575 0.4250 -1.2324 43027TIP3 H285656 8.517 1.524 9.641 0.3690 -0.0384 -0.1961 43028TIP3 OH285657 0.963 10.389 8.282 -0.8031 0.3097 0.2881 43028TIP3 H185658 0.964 10.484 8.272 -0.2514 0.1540 -1.3782 43028TIP3 H285659 1.043 10.370 8.332 -0.0963 0.6071 -0.7020 43029TIP3 OH285660 1.937 6.453 1.529 -0.6510 0.6316 0.3050 43029TIP3 H185661 1.883 6.375 1.516 0.4316 -0.3606 1.4407 43029TIP3 H285662 1.890 6.504 1.595 -0.0247 -0.4625 1.6509 43030TIP3 OH285663 2.533 4.671 1.583 -0.0788 -0.1357 0.4196 43030TIP3 H185664 2.488 4.736 1.636 0.2618 -0.3300 0.9626 43030TIP3 H285665 2.464 4.629 1.531 0.0495 3.0824 -2.7190 43031TIP3 OH285666 0.069 6.269 0.369 -0.4766 -0.0877 0.3674 43031TIP3 H185667 0.089 6.350 0.322 -2.0197 -0.2546 -0.6100 43031TIP3 H285668 -0.009 6.289 0.420 0.5675 -0.2275 2.1279 43032TIP3 OH285669 10.206 5.442 1.255 0.9136 0.7242 0.1288 43032TIP3 H185670 10.112 5.422 1.249 1.2645 -2.0435 1.9922 43032TIP3 H285671 10.219 5.470 1.345 1.7791 1.9585 -0.3615 43033TIP3 OH285672 10.572 5.948 11.577 -0.2349 0.4834 0.3772 43033TIP3 H185673 10.609 5.862 11.558 1.5416 1.4883 -0.9918 43033TIP3 H285674 10.479 5.939 11.556 0.6580 0.1447 -4.6685 43034TIP3 OH285675 5.380 8.445 4.640 0.4636 0.2043 0.4600 43034TIP3 H185676 5.374 8.392 4.719 1.1178 -1.4388 -0.5413 43034TIP3 H285677 5.474 8.459 4.627 0.5740 -1.7213 -1.3492 43035TIP3 OH285678 7.746 0.604 12.305 0.1673 0.3397 -0.4173 43035TIP3 H185679 7.779 0.673 12.363 -0.5774 0.5477 -0.2416 43035TIP3 H285680 7.781 0.523 12.343 -0.0194 0.5062 0.1191 43036TIP3 OH285681 7.855 0.755 0.291 -0.0599 0.4070 0.2556 43036TIP3 H185682 7.846 0.753 0.196 -0.0479 -2.5883 0.2201 43036TIP3 H285683 7.765 0.763 0.323 -0.4705 -2.0755 -0.0859 43037TIP3 OH285684 5.979 7.931 12.248 0.0208 0.6682 0.1202 43037TIP3 H185685 5.994 7.886 12.332 -1.8518 1.6634 1.0584 43037TIP3 H285686 5.894 7.897 12.219 -1.6814 3.7308 1.0626 43038TIP3 OH285687 1.955 9.261 11.552 -0.2968 0.0803 -0.1341 43038TIP3 H185688 1.999 9.287 11.633 0.8448 -1.5011 -0.1982 43038TIP3 H285689 1.871 9.306 11.555 0.5343 1.6619 0.9346 43039TIP3 OH285690 10.662 3.548 4.311 -0.8056 -0.3832 -0.1676 43039TIP3 H185691 10.685 3.579 4.398 -0.6744 0.1181 -0.3741 43039TIP3 H285692 10.567 3.564 4.304 -0.6140 0.6675 -0.5383 43040TIP3 OH285693 2.565 6.957 9.805 0.0857 0.1173 -0.7732 43040TIP3 H185694 2.573 7.044 9.766 0.3060 0.0100 -0.9641 43040TIP3 H285695 2.633 6.905 9.763 1.3251 0.3836 0.8137 43041TIP3 OH285696 4.780 7.299 13.004 -0.4078 0.2145 -0.2552 43041TIP3 H185697 4.802 7.249 12.926 2.4271 -0.9442 1.1430 43041TIP3 H285698 4.714 7.246 13.049 -0.5310 -0.1433 -0.8464 43042TIP3 OH285699 8.691 2.340 0.342 -1.0814 0.5371 0.2068 43042TIP3 H185700 8.632 2.404 0.381 -1.3093 1.2567 -1.2549 43042TIP3 H285701 8.779 2.376 0.359 -1.2108 1.3666 -0.7404 43043TIP3 OH285702 5.799 6.983 12.050 0.2298 0.1217 -0.7046 43043TIP3 H185703 5.731 6.993 12.116 0.7737 -1.4287 0.1333 43043TIP3 H285704 5.752 6.955 11.971 -0.2133 0.1330 -0.4470 43044TIP3 OH285705 6.393 3.478 3.960 0.8280 0.1021 0.2471 43044TIP3 H185706 6.299 3.479 3.939 1.2017 1.3381 -1.5596 43044TIP3 H285707 6.397 3.508 4.051 -0.4981 0.3483 0.2436 43045TIP3 OH285708 4.056 3.070 2.514 -0.4556 0.5497 -0.1958 43045TIP3 H185709 4.076 3.161 2.537 -0.6549 -0.0205 2.4796 43045TIP3 H285710 3.962 3.069 2.498 -0.6449 0.6152 0.8836 43046TIP3 OH285711 3.712 7.036 1.548 0.1792 -0.1521 0.0656 43046TIP3 H185712 3.696 6.982 1.472 -2.7223 -0.8805 1.0729 43046TIP3 H285713 3.759 6.979 1.609 0.8501 -0.1561 -0.4437 43047TIP3 OH285714 2.594 10.641 11.866 0.5452 0.5646 0.4687 43047TIP3 H185715 2.618 10.623 11.775 -1.4012 -1.1759 0.1941 43047TIP3 H285716 2.597 10.555 11.908 0.1192 1.1364 1.7017 43048TIP3 OH285717 4.979 5.278 1.934 -0.3802 0.3399 -0.2868 43048TIP3 H185718 5.068 5.258 1.962 -0.1274 -0.9220 -1.8257 43048TIP3 H285719 4.988 5.352 1.874 -0.7168 1.9135 1.5268 43049TIP3 OH285720 11.860 2.389 10.458 -0.5549 0.2044 -0.0986 43049TIP3 H185721 11.841 2.320 10.394 -2.5167 -0.9541 1.5903 43049TIP3 H285722 11.785 2.449 10.452 0.2584 1.2358 -0.2900 43050TIP3 OH285723 0.807 2.173 3.146 -0.3256 0.5122 -0.3535 43050TIP3 H185724 0.782 2.234 3.215 -0.5427 -0.3872 0.3629 43050TIP3 H285725 0.728 2.164 3.092 -0.2810 0.8890 -0.4847 43051TIP3 OH285726 3.482 6.979 0.664 0.3182 -0.1247 -0.0620 43051TIP3 H185727 3.572 6.952 0.684 0.7804 0.7280 -0.9247 43051TIP3 H285728 3.461 6.933 0.583 0.2330 0.2120 -0.2315 43052TIP3 OH285729 3.077 9.314 1.100 0.1093 0.0810 -0.5038 43052TIP3 H185730 3.068 9.404 1.132 0.9954 0.3924 -1.1008 43052TIP3 H285731 3.136 9.321 1.024 -0.2054 -0.9345 -0.8579 43053TIP3 OH285732 3.131 9.789 0.995 -0.2317 0.5476 0.3782 43053TIP3 H185733 3.178 9.726 0.940 -0.4300 0.3452 0.4374 43053TIP3 H285734 3.177 9.872 0.981 -0.0320 0.4119 0.2195 43054TIP3 OH285735 3.670 1.756 11.599 0.2978 0.1319 0.1868 43054TIP3 H185736 3.603 1.768 11.531 -0.5821 -0.9171 0.8336 43054TIP3 H285737 3.705 1.844 11.613 -0.0991 0.5088 -1.0137 43055TIP3 OH285738 2.915 9.117 10.612 -0.4641 -0.1925 0.2616 43055TIP3 H185739 2.888 9.204 10.582 -0.9786 -0.9334 -1.5733 43055TIP3 H285740 2.838 9.063 10.598 0.2385 -1.1965 0.2016 43056TIP3 OH285741 7.801 7.949 9.162 -0.3545 0.3714 0.2099 43056TIP3 H185742 7.742 7.875 9.148 -2.5225 1.6311 2.0558 43056TIP3 H285743 7.842 7.932 9.247 0.3288 0.5543 -0.0763 43057TIP3 OH285744 3.128 3.260 4.786 -0.0374 0.6176 -0.2167 43057TIP3 H185745 3.082 3.191 4.738 0.8105 1.2734 -2.1025 43057TIP3 H285746 3.164 3.216 4.863 -2.8776 -0.1218 0.8152 43058TIP3 OH285747 9.429 8.455 0.414 0.0731 0.1492 0.0499 43058TIP3 H185748 9.475 8.445 0.498 -0.5491 -0.0497 0.3786 43058TIP3 H285749 9.480 8.403 0.352 -0.0626 -0.5899 0.5488 43059TIP3 OH285750 5.514 2.996 4.285 0.0979 0.1221 -0.1774 43059TIP3 H185751 5.493 3.081 4.323 1.8795 0.0527 1.0962 43059TIP3 H285752 5.536 3.015 4.194 1.8228 1.2592 0.4420 43060TIP3 OH285753 6.934 1.771 8.955 -0.2802 -0.1891 -0.3070 43060TIP3 H185754 6.952 1.678 8.965 1.9447 0.0908 -1.1212 43060TIP3 H285755 7.013 1.806 8.914 -1.7199 1.7743 -1.5868 43061TIP3 OH285756 8.770 10.395 0.827 0.2392 0.2539 0.3471 43061TIP3 H185757 8.725 10.350 0.756 -1.0586 0.9630 0.6867 43061TIP3 H285758 8.806 10.325 0.881 0.0456 -0.3179 -0.2477 43062TIP3 OH285759 1.708 7.763 1.336 -0.0154 -0.3816 -0.4331 43062TIP3 H185760 1.682 7.846 1.296 1.6576 1.5001 2.0896 43062TIP3 H285761 1.639 7.743 1.398 0.2464 -0.1064 -0.0477 43063TIP3 OH285762 11.347 3.983 10.543 -0.6208 0.3455 -0.0093 43063TIP3 H185763 11.254 3.991 10.525 -0.3891 1.8164 -0.6315 43063TIP3 H285764 11.379 3.923 10.476 -1.3897 -1.6508 1.2985 43064TIP3 OH285765 6.486 5.595 10.570 0.3309 0.4384 -0.0860 43064TIP3 H185766 6.392 5.585 10.553 -0.0384 2.3294 0.6065 43064TIP3 H285767 6.491 5.662 10.638 2.1808 0.0781 0.1813 43065TIP3 OH285768 10.075 7.896 10.907 0.2790 -0.1913 0.4882 43065TIP3 H185769 10.055 7.814 10.862 -1.2361 0.1473 0.4841 43065TIP3 H285770 10.030 7.963 10.856 0.2041 0.4453 1.3696 43066TIP3 OH285771 4.839 9.200 1.116 -0.2976 0.1796 0.6927 43066TIP3 H185772 4.748 9.210 1.089 0.4661 1.9787 -1.5011 43066TIP3 H285773 4.877 9.140 1.051 0.4711 0.7934 0.5564 43067TIP3 OH285774 1.193 3.636 8.429 -0.3151 0.2442 -0.6127 43067TIP3 H185775 1.266 3.621 8.490 -0.9250 0.3052 0.1418 43067TIP3 H285776 1.137 3.699 8.474 -1.7224 -1.1000 -0.4389 43068TIP3 OH285777 7.468 5.125 8.314 -0.4366 -0.1421 -0.3677 43068TIP3 H185778 7.441 5.175 8.392 -1.5126 -1.6560 0.2840 43068TIP3 H285779 7.396 5.136 8.253 -0.7981 -1.0537 -0.1244 43069TIP3 OH285780 8.102 5.812 2.882 -0.0066 -0.0460 0.0048 43069TIP3 H185781 8.030 5.751 2.897 -0.5379 0.4756 -0.3714 43069TIP3 H285782 8.095 5.875 2.954 -2.3290 2.2428 -2.0537 43070TIP3 OH285783 6.500 9.255 0.651 -0.2404 -0.4348 0.0853 43070TIP3 H185784 6.521 9.332 0.703 -0.7235 0.7741 -1.4032 43070TIP3 H285785 6.448 9.289 0.578 1.8944 -1.7067 -2.2064 43071TIP3 OH285786 4.692 7.200 11.788 0.6857 -1.0572 0.7009 43071TIP3 H185787 4.658 7.216 11.876 -0.8006 0.1210 -0.0417 43071TIP3 H285788 4.784 7.224 11.793 -0.0125 1.8836 1.2565 43072TIP3 OH285789 8.901 4.661 10.190 0.1157 -0.0048 -0.2775 43072TIP3 H185790 8.945 4.731 10.239 -1.2945 1.6226 -1.2276 43072TIP3 H285791 8.939 4.665 10.103 -1.6116 1.2595 -1.0397 43073TIP3 OH285792 11.577 8.615 9.154 0.1848 -0.2731 -0.5293 43073TIP3 H185793 11.665 8.589 9.184 0.0387 0.3138 0.4385 43073TIP3 H285794 11.564 8.702 9.191 -0.5276 -0.0562 -1.2723 43074TIP3 OH285795 0.150 6.876 10.331 0.0976 0.1377 0.2944 43074TIP3 H185796 0.237 6.906 10.308 0.8087 -1.2128 1.0880 43074TIP3 H285797 0.159 6.841 10.420 -0.9026 -1.3149 -0.1259 43075TIP3 OH285798 4.313 6.436 2.824 -0.2046 0.1964 -0.2525 43075TIP3 H185799 4.308 6.455 2.917 0.0552 1.7189 -0.5217 43075TIP3 H285800 4.371 6.504 2.789 -1.0728 0.2537 -1.6711 43076TIP3 OH285801 1.200 7.904 0.402 0.4230 -0.3238 -0.4482 43076TIP3 H185802 1.234 7.993 0.396 0.9177 -0.2564 2.3008 43076TIP3 H285803 1.275 7.851 0.427 0.4797 -1.8746 -3.4363 43077TIP3 OH285804 2.756 6.139 0.596 -0.2135 -0.4097 -0.2250 43077TIP3 H185805 2.811 6.112 0.669 -1.4065 2.7957 2.1323 43077TIP3 H285806 2.674 6.092 0.609 0.3046 -1.5070 -0.8475 43078TIP3 OH285807 10.563 6.570 3.335 0.2644 -0.4345 -0.0614 43078TIP3 H185808 10.505 6.494 3.341 0.4871 -0.4940 3.1586 43078TIP3 H285809 10.633 6.542 3.275 0.3040 -2.8012 0.9633 43079TIP3 OH285810 0.041 8.989 9.470 -0.9172 0.4139 0.7149 43079TIP3 H185811 0.091 8.932 9.529 0.0011 -0.4628 -0.8262 43079TIP3 H285812 -0.027 8.932 9.434 1.1608 -0.4159 -2.2961 43080TIP3 OH285813 5.201 3.885 0.728 -0.1466 -0.2070 -0.0718 43080TIP3 H185814 5.141 3.952 0.695 1.6365 1.5126 0.0067 43080TIP3 H285815 5.170 3.867 0.817 -1.6172 -0.7192 -0.6633 43081TIP3 OH285816 11.079 5.507 12.896 0.2714 -0.0087 -0.1390 43081TIP3 H185817 11.020 5.457 12.953 1.3758 0.5313 1.5530 43081TIP3 H285818 11.167 5.475 12.918 0.8765 1.5265 -0.1904 43082TIP3 OH285819 0.267 9.322 9.929 0.1786 0.3653 0.2854 43082TIP3 H185820 0.272 9.237 9.973 1.1136 -0.5154 -1.4010 43082TIP3 H285821 0.173 9.341 9.924 -0.0151 -0.3083 1.1542 43083TIP3 OH285822 6.691 2.545 11.389 0.3706 -0.3200 -0.1138 43083TIP3 H185823 6.628 2.481 11.357 -0.6161 -0.4711 1.9528 43083TIP3 H285824 6.658 2.570 11.476 1.6552 1.7077 -0.1423 43084TIP3 OH285825 3.235 7.607 12.386 0.1815 -0.4040 -0.4790 43084TIP3 H185826 3.308 7.546 12.381 1.4386 1.1110 -2.3734 43084TIP3 H285827 3.195 7.605 12.299 0.7270 1.9297 -0.8552 43085TIP3 OH285828 7.569 2.627 12.732 0.0510 1.0738 0.1108 43085TIP3 H185829 7.478 2.603 12.744 0.4138 -2.1254 -2.3886 43085TIP3 H285830 7.571 2.673 12.648 0.9455 -0.7045 -0.8810 43086TIP3 OH285831 9.403 1.117 11.453 -0.3235 0.0185 -0.4658 43086TIP3 H185832 9.315 1.108 11.417 -0.7950 0.7056 0.4716 43086TIP3 H285833 9.417 1.211 11.461 -0.0380 -0.1028 0.6234 43087TIP3 OH285834 2.164 6.695 8.867 -0.0599 0.3163 -0.6408 43087TIP3 H185835 2.217 6.773 8.848 1.5600 -0.4815 0.3457 43087TIP3 H285836 2.218 6.622 8.837 -1.0055 -0.4953 -0.4032 43088TIP3 OH285837 6.342 11.740 12.382 -0.0326 0.1073 -0.9527 43088TIP3 H185838 6.422 11.709 12.425 -1.6857 0.7444 2.9267 43088TIP3 H285839 6.338 11.688 12.301 1.0794 -4.6949 1.6635 43089TIP3 OH285840 8.802 7.377 10.686 -0.6131 -0.1267 0.3612 43089TIP3 H185841 8.814 7.436 10.612 0.5347 -1.0958 -0.2418 43089TIP3 H285842 8.741 7.311 10.654 -0.8673 -0.0183 0.6114 43090TIP3 OH285843 7.638 5.876 10.728 0.3505 0.2328 0.1134 43090TIP3 H185844 7.634 5.868 10.633 -1.3618 1.9647 -0.0368 43090TIP3 H285845 7.569 5.818 10.761 1.6102 -1.1517 0.4115 43091TIP3 OH285846 1.504 8.909 11.327 0.3642 -0.3783 0.0475 43091TIP3 H185847 1.530 8.995 11.296 0.3790 -0.7065 -0.8900 43091TIP3 H285848 1.539 8.848 11.262 -1.9971 -0.8875 -0.8484 43092TIP3 OH285849 5.285 8.898 8.837 -0.0683 -0.1305 0.1357 43092TIP3 H185850 5.272 8.805 8.815 -1.3036 -0.0530 0.4616 43092TIP3 H285851 5.364 8.899 8.890 -0.2177 -1.0503 0.4061 43093TIP3 OH285852 9.682 5.420 12.895 -0.3765 -0.0147 -0.2706 43093TIP3 H185853 9.598 5.441 12.855 -0.8059 -1.2755 -0.0734 43093TIP3 H285854 9.740 5.492 12.869 -1.1134 0.1002 -1.6780 43094TIP3 OH285855 3.678 3.311 12.913 -0.1209 0.2603 -0.2392 43094TIP3 H185856 3.621 3.243 12.950 -0.9939 0.7821 -0.5962 43094TIP3 H285857 3.622 3.388 12.907 0.9271 1.0890 0.3878 43095TIP3 OH285858 11.059 6.391 11.876 0.4573 -0.1384 -0.6525 43095TIP3 H185859 11.052 6.299 11.902 -1.5527 -0.1544 -1.0516 43095TIP3 H285860 11.134 6.425 11.925 -0.5608 -1.2487 1.8732 43096TIP3 OH285861 9.660 0.034 11.360 0.6535 0.0210 -0.0811 43096TIP3 H185862 9.737 0.077 11.323 0.2071 0.4068 -0.5710 43096TIP3 H285863 9.603 0.105 11.390 1.0029 -0.2839 1.3812 43097TIP3 OH285864 1.984 7.813 10.183 0.2376 0.3605 0.4432 43097TIP3 H185865 1.931 7.800 10.262 -0.0551 0.7630 0.3159 43097TIP3 H285866 2.074 7.795 10.211 0.0763 0.0253 0.7491 43098TIP3 OH285867 10.668 5.900 11.077 0.0936 0.2778 0.9196 43098TIP3 H185868 10.639 5.819 11.035 -1.3498 1.2699 -0.0791 43098TIP3 H285869 10.758 5.882 11.104 -0.0132 -1.4672 0.2272 43099TIP3 OH285870 7.265 8.928 2.855 -0.8504 0.1348 0.6844 43099TIP3 H185871 7.246 9.013 2.894 0.8991 0.9059 -0.0300 43099TIP3 H285872 7.337 8.946 2.795 -0.3415 -1.9039 0.6461 43100TIP3 OH285873 10.556 2.925 10.139 0.0828 -0.3930 0.2285 43100TIP3 H185874 10.546 3.012 10.176 0.1063 -0.5761 0.6692 43100TIP3 H285875 10.588 2.871 10.211 2.4228 -0.2542 -0.5918 43101TIP3 OH285876 4.452 7.139 10.100 -0.4910 -0.8130 0.5790 43101TIP3 H185877 4.440 7.210 10.037 1.5794 -1.3953 -0.5425 43101TIP3 H285878 4.431 7.178 10.185 0.9074 1.2704 0.0408 43102TIP3 OH285879 0.523 5.660 8.927 0.8314 0.3295 0.0453 43102TIP3 H185880 0.498 5.707 8.848 0.7236 -1.5996 -1.1253 43102TIP3 H285881 0.440 5.637 8.969 0.8669 0.4834 0.2042 43103TIP3 OH285882 3.391 9.345 11.151 0.2515 -0.1833 -0.1017 43103TIP3 H185883 3.333 9.330 11.077 -0.7204 0.5768 0.4787 43103TIP3 H285884 3.351 9.417 11.199 0.2859 -1.3155 1.7391 43104TIP3 OH285885 7.149 1.152 3.260 0.0217 -0.5618 -0.4413 43104TIP3 H185886 7.073 1.103 3.229 -0.8025 -1.0955 2.2254 43104TIP3 H285887 7.223 1.094 3.245 -0.5482 -1.4124 0.0145 43105TIP3 OH285888 11.850 10.925 0.535 -0.2369 -0.2497 0.1738 43105TIP3 H185889 11.818 10.971 0.613 -1.3687 1.6316 -1.3240 43105TIP3 H285890 11.904 10.989 0.490 2.5948 -2.1309 0.6312 43106TIP3 OH285891 2.999 11.857 0.283 -0.0307 0.5739 0.3041 43106TIP3 H185892 2.936 11.878 0.352 0.3841 -1.0300 1.2064 43106TIP3 H285893 3.082 11.846 0.329 0.3923 0.1661 -0.5424 43107TIP3 OH285894 2.486 11.013 0.258 0.0002 0.1925 -0.0755 43107TIP3 H185895 2.471 10.958 0.335 -0.5925 -0.3383 -0.5541 43107TIP3 H285896 2.475 11.103 0.290 -0.3103 -0.0257 0.4416 43108TIP3 OH285897 1.199 3.197 11.289 -0.4654 0.4219 0.0986 43108TIP3 H185898 1.239 3.285 11.285 -0.5883 0.5579 1.5173 43108TIP3 H285899 1.106 3.212 11.271 -0.3679 0.4874 -0.3552 43109TIP3 OH285900 10.926 8.516 5.176 0.1757 -0.3762 -0.6278 43109TIP3 H185901 10.969 8.453 5.118 -0.5955 -0.9508 -0.5962 43109TIP3 H285902 10.857 8.554 5.122 1.3627 1.3335 -1.0234 43110TIP3 OH285903 8.390 11.865 1.111 0.5184 -0.1493 -0.6935 43110TIP3 H185904 8.421 11.832 1.026 -0.3632 1.2312 -1.5845 43110TIP3 H285905 8.295 11.865 1.103 0.4582 0.8829 -0.0484 43111TIP3 OH285906 5.383 4.850 12.112 0.5346 0.2048 0.2191 43111TIP3 H185907 5.298 4.850 12.069 0.0750 -1.7032 1.0316 43111TIP3 H285908 5.363 4.873 12.203 1.0179 0.5895 0.2333 43112TIP3 OH285909 2.193 1.322 9.111 -0.0514 0.4939 0.3239 43112TIP3 H185910 2.202 1.226 9.109 0.2756 0.5297 -0.1427 43112TIP3 H285911 2.230 1.347 9.196 1.0644 0.3061 -0.0836 43113TIP3 OH285912 10.479 6.836 3.281 0.0215 0.4214 0.0381 43113TIP3 H185913 10.500 6.744 3.264 -2.0575 -0.3621 1.3402 43113TIP3 H285914 10.431 6.835 3.364 -1.2848 2.5099 -0.6219 43114TIP3 OH285915 6.506 9.652 12.714 -0.2575 0.0193 0.0176 43114TIP3 H185916 6.528 9.665 12.622 -1.4369 4.1584 0.1202 43114TIP3 H285917 6.571 9.702 12.762 -1.2280 0.1616 1.2402 43115TIP3 OH285918 2.574 0.049 3.313 -0.1198 0.0586 0.0345 43115TIP3 H185919 2.661 0.077 3.341 0.6016 -0.8947 -1.1395 43115TIP3 H285920 2.559 0.095 3.230 -0.7614 0.2256 0.2309 43116TIP3 OH285921 2.110 5.351 3.863 0.5665 -0.0486 -0.4882 43116TIP3 H185922 2.183 5.347 3.925 -0.2019 -0.2944 0.4272 43116TIP3 H285923 2.150 5.333 3.778 1.6161 0.1141 -0.0507 43117TIP3 OH285924 5.442 8.816 11.945 0.4624 0.1767 0.0885 43117TIP3 H185925 5.482 8.853 12.024 2.0341 -0.0886 -0.5336 43117TIP3 H285926 5.432 8.890 11.885 0.6006 0.1472 0.0271 43118TIP3 OH285927 11.026 1.478 2.244 -0.2492 -0.4461 0.0031 43118TIP3 H185928 11.074 1.464 2.163 0.3002 -1.0053 0.4143 43118TIP3 H285929 11.092 1.509 2.306 -0.7945 0.6865 0.0549 43119TIP3 OH285930 8.773 8.506 3.448 0.1629 -0.4952 -0.0342 43119TIP3 H185931 8.824 8.565 3.392 -0.3000 -0.5613 -0.5334 43119TIP3 H285932 8.734 8.563 3.514 1.6331 -0.5587 0.9441 43120TIP3 OH285933 0.331 5.918 4.600 0.7037 0.0437 -0.3516 43120TIP3 H185934 0.423 5.906 4.622 0.5483 1.9300 1.7608 43120TIP3 H285935 0.313 6.010 4.622 -1.9571 -0.5810 0.5180 43121TIP3 OH285936 2.236 1.083 12.965 -0.0512 0.7842 0.1714 43121TIP3 H185937 2.142 1.090 12.982 -0.0888 2.0929 -0.4775 43121TIP3 H285938 2.244 1.089 12.870 0.7066 0.8934 0.2366 43122TIP3 OH285939 2.890 4.535 11.198 0.0831 -0.2699 -0.4345 43122TIP3 H185940 2.940 4.454 11.188 1.4516 0.4325 0.4570 43122TIP3 H285941 2.891 4.575 11.112 1.3510 -0.1246 -0.3709 43123TIP3 OH285942 5.723 6.544 12.319 -0.0814 -0.2950 0.4836 43123TIP3 H185943 5.806 6.497 12.329 -0.0572 -0.0619 1.5277 43123TIP3 H285944 5.745 6.621 12.266 0.3987 -0.1737 0.8515 43124TIP3 OH285945 11.712 5.145 4.199 -0.5890 -0.1568 0.0835 43124TIP3 H185946 11.687 5.237 4.199 0.9460 0.2866 0.3833 43124TIP3 H285947 11.700 5.116 4.289 1.5946 0.5573 0.6585 43125TIP3 OH285948 1.530 6.478 1.180 0.6793 0.0541 0.1005 43125TIP3 H185949 1.482 6.551 1.139 0.4573 -0.2793 -0.2405 43125TIP3 H285950 1.533 6.501 1.273 -0.4906 -0.0928 0.1979 43126TIP3 OH285951 7.126 4.115 4.217 -0.1856 0.1607 -0.2082 43126TIP3 H185952 7.052 4.093 4.274 0.1671 1.0562 0.6138 43126TIP3 H285953 7.194 4.051 4.239 -0.6762 -0.6447 -0.9431 43127TIP3 OH285954 3.570 2.290 3.152 0.2228 0.5421 -0.1424 43127TIP3 H185955 3.556 2.370 3.102 0.4143 0.4775 -0.2979 43127TIP3 H285956 3.617 2.318 3.230 2.0239 0.3239 -1.0936 43128TIP3 OH285957 2.831 11.058 2.579 -0.0892 0.2496 -0.2129 43128TIP3 H185958 2.747 11.033 2.540 0.3561 -2.1601 0.2347 43128TIP3 H285959 2.892 11.060 2.506 0.1386 -1.4147 -0.1094 43129TIP3 OH285960 11.236 11.657 1.615 0.2034 -1.0324 -0.3845 43129TIP3 H185961 11.330 11.665 1.599 -0.1593 -0.2329 -2.3024 43129TIP3 H285962 11.209 11.744 1.644 0.0577 -1.3178 0.3770 43130TIP3 OH285963 7.762 7.243 12.989 0.4323 0.1840 -0.2058 43130TIP3 H185964 7.671 7.254 12.962 -0.3028 -1.1987 1.4566 43130TIP3 H285965 7.777 7.148 12.985 0.7568 0.0363 2.3784 43131TIP3 OH285966 9.964 8.101 9.714 -0.2612 0.2710 -0.1142 43131TIP3 H185967 9.978 8.165 9.644 -0.1898 1.2312 0.7593 43131TIP3 H285968 9.874 8.116 9.742 -0.0119 0.4810 0.5821 43132TIP3 OH285969 6.803 9.015 1.565 -0.2247 -0.4083 0.1772 43132TIP3 H185970 6.798 9.102 1.605 -0.7916 -0.6499 0.6496 43132TIP3 H285971 6.897 8.993 1.568 0.0097 0.4458 -0.5357 43133TIP3 OH285972 9.703 5.076 2.189 0.2756 0.0567 -0.1843 43133TIP3 H185973 9.799 5.082 2.183 0.4728 -1.2108 1.1701 43133TIP3 H285974 9.680 5.131 2.263 -0.0195 0.1664 -0.3574 43134TIP3 OH285975 1.816 5.417 10.444 0.8578 0.3614 0.3803 43134TIP3 H185976 1.891 5.464 10.407 0.9085 1.0223 1.2928 43134TIP3 H285977 1.767 5.484 10.492 1.2729 -0.6063 2.2482 43135TIP3 OH285978 10.939 2.044 11.922 0.2951 0.4303 0.7924 43135TIP3 H185979 10.987 2.127 11.915 -0.4087 0.7224 -1.3340 43135TIP3 H285980 10.875 2.048 11.851 -0.0754 -1.7415 0.9546 43136TIP3 OH285981 10.297 0.958 11.374 0.1300 -0.1316 0.0539 43136TIP3 H185982 10.322 1.049 11.393 0.7585 -0.5391 1.3139 43136TIP3 H285983 10.217 0.944 11.424 -0.4616 -0.0292 -0.8374 43137TIP3 OH285984 1.467 4.931 0.663 -0.6156 -0.1192 0.2647 43137TIP3 H185985 1.471 5.013 0.713 -2.5757 -0.3469 0.8560 43137TIP3 H285986 1.423 4.955 0.581 -0.4511 -0.4362 0.0790 43138TIP3 OH285987 5.992 8.852 4.199 0.1034 0.5742 -0.1975 43138TIP3 H185988 6.049 8.834 4.125 2.6727 1.0259 1.5573 43138TIP3 H285989 6.002 8.946 4.215 -1.4092 0.7309 -0.0124 43139TIP3 OH285990 3.342 11.472 2.182 0.6109 -0.0500 0.4421 43139TIP3 H185991 3.281 11.514 2.243 1.1191 -0.5818 1.3265 43139TIP3 H285992 3.389 11.545 2.141 0.3305 0.3078 0.7492 43140TIP3 OH285993 9.008 5.698 11.954 -0.1922 0.0656 0.2840 43140TIP3 H185994 9.035 5.705 12.045 2.2656 0.6988 -0.4309 43140TIP3 H285995 8.965 5.782 11.936 1.2968 0.8481 0.2808 43141TIP3 OH285996 11.823 3.058 0.657 -0.2743 0.0738 0.5585 43141TIP3 H185997 11.755 3.097 0.601 -1.3274 -1.5791 0.6379 43141TIP3 H285998 11.881 3.014 0.595 0.0426 0.4436 0.5881 43142TIP3 OH285999 3.082 8.734 12.220 0.0603 -0.2058 -0.1224 43142TIP3 H186000 3.151 8.757 12.282 -0.5126 1.9730 -0.2041 43142TIP3 H286001 3.053 8.646 12.247 0.6226 0.1917 1.9608 43143TIP3 OH286002 4.403 1.003 1.042 -0.4915 0.6078 0.1075 43143TIP3 H186003 4.411 0.911 1.066 1.2382 0.9468 1.0309 43143TIP3 H286004 4.321 1.031 1.081 -0.6192 -0.3372 0.5480 43144TIP3 OH286005 2.147 0.513 3.030 0.1131 0.5963 0.4835 43144TIP3 H186006 2.095 0.557 2.963 2.3995 0.9284 -1.1814 43144TIP3 H286007 2.217 0.469 2.982 -0.2485 -2.3365 2.3422 43145TIP3 OH286008 0.436 3.417 8.962 0.4796 0.1741 -0.1679 43145TIP3 H186009 0.356 3.469 8.973 0.5566 -0.1889 2.7795 43145TIP3 H286010 0.504 3.468 9.005 1.0533 -1.2457 0.6530 43146TIP3 OH286011 2.980 4.750 0.486 -0.0885 0.2716 0.4979 43146TIP3 H186012 2.955 4.720 0.574 -1.5624 0.3098 0.1191 43146TIP3 H286013 3.046 4.818 0.502 1.5081 -1.4332 1.4502 43147TIP3 OH286014 5.752 7.606 10.530 0.1274 -0.0228 -0.2014 43147TIP3 H186015 5.659 7.586 10.543 0.1509 0.1778 0.2908 43147TIP3 H286016 5.774 7.664 10.602 0.0077 1.9804 -1.6903 43148TIP3 OH286017 9.267 10.459 9.522 0.1139 -0.4484 0.0845 43148TIP3 H186018 9.310 10.542 9.542 1.0067 -1.1375 1.1560 43148TIP3 H286019 9.226 10.433 9.605 -0.3487 -0.9709 -0.3013 43149TIP3 OH286020 0.538 0.820 12.301 -0.3211 -0.8392 0.4051 43149TIP3 H186021 0.452 0.862 12.296 0.1042 0.0031 -0.0949 43149TIP3 H286022 0.534 0.750 12.235 0.2326 0.8648 -1.5290 43150TIP3 OH286023 1.664 7.147 9.729 0.2403 0.3991 -0.1242 43150TIP3 H186024 1.639 7.215 9.665 0.1349 1.1206 0.6654 43150TIP3 H286025 1.733 7.188 9.780 -0.6973 0.3808 1.1966 43151TIP3 OH286026 3.520 8.551 1.539 0.2826 -0.2457 -0.0327 43151TIP3 H186027 3.547 8.499 1.615 0.9503 0.6926 0.3862 43151TIP3 H286028 3.598 8.599 1.514 -0.2542 0.3474 -0.5956 43152TIP3 OH286029 9.264 3.247 1.900 0.5287 -0.8602 -0.4188 43152TIP3 H186030 9.283 3.284 1.814 0.3211 0.7154 0.1682 43152TIP3 H286031 9.349 3.243 1.943 0.2469 2.2972 0.7283 43153TIP3 OH286032 2.002 10.852 1.712 0.2819 -0.1770 0.0565 43153TIP3 H186033 2.018 10.886 1.623 -1.7074 -0.7096 -0.5393 43153TIP3 H286034 1.997 10.931 1.766 1.0368 0.1797 -0.3571 43154TIP3 OH286035 8.950 1.215 8.100 -0.2939 0.0128 -0.2415 43154TIP3 H186036 8.953 1.291 8.158 0.5678 0.1261 -0.4089 43154TIP3 H286037 8.911 1.247 8.019 -0.3864 0.1572 -0.1387 43155TIP3 OH286038 1.423 9.747 12.022 0.2011 0.2613 -0.0005 43155TIP3 H186039 1.467 9.663 12.005 -0.5222 -0.1551 0.1573 43155TIP3 H286040 1.371 9.731 12.101 1.6145 1.4519 1.2336 43156TIP3 OH286041 9.412 0.877 3.262 -0.0111 0.2892 0.2646 43156TIP3 H186042 9.374 0.831 3.187 -0.1070 1.5559 -0.5103 43156TIP3 H286043 9.495 0.912 3.229 -0.3494 1.3978 0.5363 43157TIP3 OH286044 10.700 0.234 10.069 -0.5128 -0.6732 -0.5250 43157TIP3 H186045 10.639 0.186 10.125 -1.5330 0.5511 -0.5512 43157TIP3 H286046 10.696 0.324 10.101 1.0204 -0.4895 -0.7743 43158TIP3 OH286047 9.936 9.394 11.871 -0.2029 0.3504 0.2657 43158TIP3 H186048 9.844 9.397 11.846 -0.1461 0.8239 0.1000 43158TIP3 H286049 9.940 9.445 11.952 -0.1440 0.0329 0.4655 43159TIP3 OH286050 7.609 2.388 3.578 0.2155 -0.2132 1.1306 43159TIP3 H186051 7.698 2.424 3.568 0.3528 -1.0770 -1.6130 43159TIP3 H286052 7.622 2.293 3.575 -0.7821 -0.3486 1.0019 43160TIP3 OH286053 8.121 1.598 9.746 -0.1385 0.1035 0.6797 43160TIP3 H186054 8.138 1.618 9.653 0.9412 -1.1161 0.5816 43160TIP3 H286055 8.071 1.674 9.778 -0.1120 0.7748 -0.7694 43161TIP3 OH286056 0.706 11.346 10.193 0.4152 0.1491 -0.0108 43161TIP3 H186057 0.662 11.261 10.201 0.6894 0.0251 0.2132 43161TIP3 H286058 0.685 11.376 10.104 -2.2641 1.3156 0.9088 43162TIP3 OH286059 7.906 10.146 11.347 -0.4599 0.0226 -0.2714 43162TIP3 H186060 7.859 10.137 11.264 -1.1223 0.8850 0.0043 43162TIP3 H286061 7.881 10.232 11.381 0.5952 0.1166 0.3368 43163TIP3 OH286062 0.175 11.875 3.911 0.5402 0.8509 0.0917 43163TIP3 H186063 0.248 11.872 3.849 -0.2466 1.3209 -0.8760 43163TIP3 H286064 0.102 11.835 3.864 -0.4969 2.6253 0.1092 43164TIP3 OH286065 7.208 0.457 11.720 0.3931 0.0472 0.2229 43164TIP3 H186066 7.209 0.380 11.663 -1.1581 0.0257 0.1688 43164TIP3 H286067 7.116 0.467 11.744 0.8881 0.6379 1.9631 43165TIP3 OH286068 0.878 2.393 0.922 0.5887 0.3901 0.0695 43165TIP3 H186069 0.916 2.472 0.883 -1.3431 0.4562 -1.9121 43165TIP3 H286070 0.807 2.425 0.978 0.0571 0.0998 -0.4258 43166TIP3 OH286071 1.087 9.067 10.595 0.4667 0.2535 0.4486 43166TIP3 H186072 1.143 9.010 10.648 1.4360 0.6713 -0.1077 43166TIP3 H286073 1.010 9.082 10.650 0.2906 -1.3968 0.6966 43167TIP3 OH286074 5.052 5.354 3.281 -0.1421 -0.5087 -0.2497 43167TIP3 H186075 4.991 5.281 3.292 0.2519 -0.8679 -0.4358 43167TIP3 H286076 5.111 5.347 3.357 -0.6350 0.1418 0.2078 43168TIP3 OH286077 1.252 7.282 2.247 1.2514 0.1077 -0.0478 43168TIP3 H186078 1.217 7.344 2.311 0.4292 -0.8236 0.4319 43168TIP3 H286079 1.251 7.331 2.164 0.7210 0.7718 0.3332 43169TIP3 OH286080 0.815 0.364 1.952 -1.1217 0.0384 0.0840 43169TIP3 H186081 0.898 0.412 1.954 -0.7308 -0.6270 0.4454 43169TIP3 H286082 0.774 0.385 2.036 0.3531 -2.4187 1.5567 43170TIP3 OH286083 4.510 5.386 3.977 0.7645 0.4094 0.7845 43170TIP3 H186084 4.508 5.422 3.889 0.5870 -2.9148 -0.7284 43170TIP3 H286085 4.419 5.359 3.993 1.1217 -0.5585 1.2411 43171TIP3 OH286086 6.745 5.688 8.914 -0.6274 0.4687 0.0408 43171TIP3 H186087 6.656 5.667 8.887 -1.1037 0.2903 1.6407 43171TIP3 H286088 6.762 5.774 8.875 -1.8486 0.9237 0.4533 43172TIP3 OH286089 2.346 7.125 9.125 -0.2296 0.3817 -0.3739 43172TIP3 H186090 2.371 7.081 9.044 0.5066 0.6944 -0.3233 43172TIP3 H286091 2.412 7.097 9.189 0.1094 1.3555 -0.2811 43173TIP3 OH286092 7.038 10.792 12.918 0.0383 0.1382 -0.0003 43173TIP3 H186093 7.001 10.880 12.919 1.5302 0.7941 0.1070 43173TIP3 H286094 7.121 10.801 12.965 0.1671 -1.3464 0.0819 43174TIP3 OH286095 1.682 3.951 12.880 0.0264 0.6505 0.6824 43174TIP3 H186096 1.671 3.900 12.800 2.2392 0.9100 0.1569 43174TIP3 H286097 1.596 3.988 12.897 -0.8651 -0.6734 -0.6850 43175TIP3 OH286098 2.017 8.215 2.891 0.3323 -0.5361 -0.3534 43175TIP3 H186099 2.060 8.193 2.973 0.5450 -3.0890 -1.0674 43175TIP3 H286100 2.050 8.151 2.828 -1.4044 0.0131 -1.9232 43176TIP3 OH286101 11.644 9.231 0.901 -0.3618 -0.1225 0.4771 43176TIP3 H186102 11.680 9.319 0.908 1.3404 -0.6480 -1.0038 43176TIP3 H286103 11.551 9.242 0.922 -0.3476 2.1495 -0.3304 43177TIP3 OH286104 9.421 8.101 0.639 0.0754 -0.8032 -0.4582 43177TIP3 H186105 9.331 8.124 0.617 -0.5603 -0.9963 1.7230 43177TIP3 H286106 9.422 8.005 0.641 -0.1329 -0.7965 1.1226 43178TIP3 OH286107 11.816 9.455 8.360 -0.6128 0.5673 0.1288 43178TIP3 H186108 11.876 9.403 8.413 0.8175 1.9006 -0.1171 43178TIP3 H286109 11.773 9.391 8.303 1.3216 -0.3529 -0.4007 43179TIP3 OH286110 5.683 1.374 2.953 -0.1837 0.6854 -0.2945 43179TIP3 H186111 5.641 1.433 3.016 0.6943 1.0637 -0.0485 43179TIP3 H286112 5.755 1.334 3.002 -0.3639 -0.1056 -0.6531 43180TIP3 OH286113 5.238 11.294 0.988 0.1349 -0.2202 0.6256 43180TIP3 H186114 5.294 11.229 0.947 -0.5428 -0.7101 0.4654 43180TIP3 H286115 5.299 11.358 1.026 0.8273 1.0093 -2.2740 43181TIP3 OH286116 9.543 5.692 9.511 -0.0746 0.2451 -0.1193 43181TIP3 H186117 9.517 5.665 9.599 -0.2952 1.4824 0.2145 43181TIP3 H286118 9.599 5.621 9.480 -1.8255 -1.3376 0.1035 43182TIP3 OH286119 1.296 5.772 12.030 0.4408 0.4807 -0.0464 43182TIP3 H186120 1.231 5.807 11.970 -0.2578 0.7579 0.8454 43182TIP3 H286121 1.264 5.684 12.051 0.3175 0.6367 0.4331 43183TIP3 OH286122 9.668 8.460 3.605 0.0355 -0.2244 0.1728 43183TIP3 H186123 9.629 8.381 3.640 0.9863 -1.1216 -0.7334 43183TIP3 H286124 9.597 8.504 3.558 0.2152 -2.2749 -2.2303 43184TIP3 OH286125 5.148 9.972 2.007 -0.0392 0.6096 0.0304 43184TIP3 H186126 5.097 10.048 2.034 -1.7535 -0.4044 -0.2288 43184TIP3 H286127 5.083 9.908 1.978 1.4412 -0.1673 -1.8429 43185TIP3 OH286128 9.192 5.468 0.208 0.4800 -0.4683 0.1836 43185TIP3 H186129 9.278 5.431 0.189 0.7086 1.0907 -2.2730 43185TIP3 H286130 9.152 5.482 0.122 -1.5050 0.5053 1.1908 43186TIP3 OH286131 2.698 7.764 9.622 0.0718 -0.4779 -0.0598 43186TIP3 H186132 2.668 7.684 9.580 -1.1300 -0.2762 0.3803 43186TIP3 H286133 2.690 7.747 9.716 -1.3232 0.5366 0.0382 43187TIP3 OH286134 2.054 6.913 9.033 0.0987 0.2961 0.1229 43187TIP3 H186135 2.103 6.993 9.011 0.1540 0.0387 -0.7316 43187TIP3 H286136 1.983 6.911 8.969 1.1851 -1.3162 -1.1150 43188TIP3 OH286137 4.923 2.501 4.781 0.2358 -0.2630 0.4908 43188TIP3 H186138 4.841 2.451 4.783 0.9133 -1.5321 -1.0146 43188TIP3 H286139 4.947 2.503 4.688 1.6258 0.5808 0.8490 43189TIP3 OH286140 5.391 4.697 11.846 -0.5694 0.0583 0.3314 43189TIP3 H186141 5.312 4.673 11.893 -0.1309 -0.8102 0.6357 43189TIP3 H286142 5.433 4.764 11.900 -1.5419 1.1942 -0.2772 43190TIP3 OH286143 11.425 4.009 1.068 -0.0130 0.2747 -0.4096 43190TIP3 H186144 11.487 3.954 1.020 0.6668 -0.8550 1.5971 43190TIP3 H286145 11.345 3.957 1.072 0.1746 0.0126 0.2548 43191TIP3 OH286146 4.931 11.507 9.847 -0.2755 -0.7060 -0.2818 43191TIP3 H186147 5.016 11.507 9.803 0.2070 -1.1164 0.6293 43191TIP3 H286148 4.876 11.564 9.793 0.9059 0.4953 -0.2517 43192TIP3 OH286149 9.313 0.299 11.767 -0.1740 -0.2797 -0.3706 43192TIP3 H186150 9.351 0.329 11.685 -0.7274 -0.6859 -0.7876 43192TIP3 H286151 9.362 0.345 11.835 -0.8202 1.3897 -0.9607 43193TIP3 OH286152 9.955 7.159 4.524 -0.5372 0.0474 0.6128 43193TIP3 H186153 9.890 7.211 4.571 -0.1634 2.2081 -1.1127 43193TIP3 H286154 10.029 7.153 4.584 -1.0995 0.3410 1.3504 43194TIP3 OH286155 6.682 8.591 2.244 -0.0082 0.5994 -0.2207 43194TIP3 H186156 6.695 8.629 2.331 0.1967 -0.6620 0.3186 43194TIP3 H286157 6.763 8.544 2.226 0.0322 1.0154 -1.2054 43195TIP3 OH286158 0.823 2.081 -0.010 -0.1839 0.0464 0.5143 43195TIP3 H186159 0.777 2.062 0.072 -0.5614 -1.2399 0.0191 43195TIP3 H286160 0.784 2.164 -0.040 0.1779 0.6984 1.7682 43196TIP3 OH286161 6.539 1.024 4.000 -0.1300 0.0229 -0.6450 43196TIP3 H186162 6.464 0.971 4.030 0.5206 0.7354 2.6203 43196TIP3 H286163 6.615 0.967 4.014 0.2198 0.4437 -0.8196 43197TIP3 OH286164 10.610 8.579 3.368 -0.1749 -0.1117 -0.3587 43197TIP3 H186165 10.655 8.614 3.445 0.7728 0.2841 -1.0757 43197TIP3 H286166 10.576 8.656 3.323 -1.2998 -0.3809 -0.0195 43198TIP3 OH286167 2.808 0.655 9.857 0.0375 0.2498 -0.0309 43198TIP3 H186168 2.718 0.662 9.889 0.5976 0.4169 1.6268 43198TIP3 H286169 2.801 0.667 9.763 -1.6842 0.1757 0.0522 43199TIP3 OH286170 1.617 9.908 1.604 -0.0264 -0.2467 -0.0906 43199TIP3 H186171 1.562 9.849 1.553 -0.1850 0.0594 -0.2752 43199TIP3 H286172 1.704 9.898 1.566 -0.1062 -0.1602 -0.2930 43200TIP3 OH286173 11.817 2.289 9.694 0.3314 -0.6189 -0.1332 43200TIP3 H186174 11.740 2.321 9.739 0.5510 1.7298 -1.2535 43200TIP3 H286175 11.878 2.265 9.764 -0.5985 -0.3861 0.7739 43201TIP3 OH286176 11.654 3.126 1.251 0.4182 0.9952 -0.3511 43201TIP3 H186177 11.567 3.123 1.213 1.9892 -1.6783 -4.4180 43201TIP3 H286178 11.694 3.204 1.212 1.4658 -0.8183 -3.2484 43202TIP3 OH286179 0.683 10.224 8.838 0.0867 -0.0458 -0.2730 43202TIP3 H186180 0.667 10.202 8.930 2.0568 0.2582 0.1816 43202TIP3 H286181 0.648 10.149 8.789 0.2598 -0.8467 0.8083 43203TIP3 OH286182 2.517 8.212 9.773 0.8523 -0.5379 0.2508 43203TIP3 H186183 2.491 8.150 9.704 0.4487 0.8027 -0.8479 43203TIP3 H286184 2.608 8.189 9.792 0.5838 -1.7379 0.1916 43204TIP3 OH286185 10.619 10.337 12.894 -0.6282 0.1469 -0.0382 43204TIP3 H186186 10.707 10.372 12.881 -0.7629 0.1118 -1.0766 43204TIP3 H286187 10.634 10.252 12.935 0.1030 -1.7541 -3.8377 43205TIP3 OH286188 4.160 8.447 3.454 0.0365 0.0278 -0.2425 43205TIP3 H186189 4.130 8.363 3.418 -0.0581 -0.3341 0.6325 43205TIP3 H286190 4.081 8.501 3.458 0.0154 0.0106 -0.4105 43206TIP3 OH286191 6.588 2.231 1.249 0.3100 -0.0093 -0.1278 43206TIP3 H186192 6.633 2.164 1.300 -0.2434 -0.4278 -0.1773 43206TIP3 H286193 6.647 2.249 1.175 0.0350 -1.1593 -0.6533 43207TIP3 OH286194 0.820 9.818 4.621 0.4910 0.5088 0.2633 43207TIP3 H186195 0.760 9.744 4.625 -1.2854 1.9342 1.7364 43207TIP3 H286196 0.844 9.835 4.712 0.4819 2.0242 0.0082 43208TIP3 OH286197 2.809 4.038 2.846 -0.2632 0.5707 -0.1288 43208TIP3 H186198 2.903 4.017 2.840 -0.2880 0.3593 0.2214 43208TIP3 H286199 2.799 4.080 2.932 -0.5820 0.1131 0.0576 43209TIP3 OH286200 6.648 3.197 9.787 0.4354 -0.1643 -0.2712 43209TIP3 H186201 6.727 3.188 9.842 -0.0000 -0.5321 0.3003 43209TIP3 H286202 6.577 3.213 9.850 -0.6705 -3.8463 -0.3843 43210TIP3 OH286203 0.034 3.820 10.866 1.2009 -0.1041 0.8155 43210TIP3 H186204 0.051 3.912 10.888 2.8604 -0.8597 3.0386 43210TIP3 H286205 0.115 3.789 10.828 0.6329 -0.6581 0.0344 43211TIP3 OH286206 11.606 1.905 2.086 0.0870 -0.4729 -0.3604 43211TIP3 H186207 11.641 1.945 2.166 -2.0238 1.2201 -0.1954 43211TIP3 H286208 11.574 1.819 2.114 -0.3539 -0.0239 0.5631 43212TIP3 OH286209 6.378 9.446 0.523 0.0919 0.7839 0.1345 43212TIP3 H186210 6.446 9.504 0.555 0.3457 0.9603 -0.6859 43212TIP3 H286211 6.365 9.473 0.432 -1.3476 1.0108 0.3832 43213TIP3 OH286212 4.735 0.823 3.598 0.1841 -0.0426 -0.2282 43213TIP3 H186213 4.692 0.837 3.683 0.6715 4.2449 -0.4245 43213TIP3 H286214 4.815 0.775 3.619 -0.7013 -0.8804 1.4138 43214TIP3 OH286215 2.795 2.236 2.033 -0.0631 -0.2806 0.1164 43214TIP3 H186216 2.757 2.152 2.060 0.6120 -0.2474 1.1979 43214TIP3 H286217 2.838 2.216 1.950 0.1384 -1.0250 0.3871 43215TIP3 OH286218 6.921 3.919 8.608 0.4584 -0.9496 -0.2426 43215TIP3 H186219 6.959 3.872 8.682 -1.8246 -1.1619 0.8826 43215TIP3 H286220 6.940 3.864 8.532 1.9038 -1.2663 0.3156 43216TIP3 OH286221 5.859 0.918 11.624 0.2868 0.3050 -0.0109 43216TIP3 H186222 5.785 0.860 11.604 0.7425 -0.0877 -0.5841 43216TIP3 H286223 5.918 0.907 11.550 0.5887 1.1643 0.0988 43217TIP3 OH286224 11.588 9.473 8.553 0.3354 -0.2214 -0.4573 43217TIP3 H186225 11.545 9.450 8.471 -0.4676 0.9895 -0.4113 43217TIP3 H286226 11.637 9.395 8.578 -0.0131 -0.8581 -1.6981 43218TIP3 OH286227 7.148 7.678 4.081 0.1366 0.1138 -0.6917 43218TIP3 H186228 7.099 7.626 4.017 0.0325 -0.0275 -0.4961 43218TIP3 H286229 7.125 7.769 4.061 0.6959 0.1194 -1.3527 43219TIP3 OH286230 7.151 11.768 8.706 -0.7799 -0.3185 0.1528 43219TIP3 H186231 7.089 11.735 8.640 0.5190 0.0497 -1.3271 43219TIP3 H286232 7.230 11.715 8.693 -0.1327 0.4898 0.6851 43220TIP3 OH286233 8.111 1.377 4.833 -0.0283 -0.6407 0.0213 43220TIP3 H186234 8.205 1.362 4.825 -0.5403 -4.0634 -0.8473 43220TIP3 H286235 8.093 1.448 4.772 1.6657 -1.5711 -1.6616 43221TIP3 OH286236 3.394 6.387 12.977 -0.1666 0.5701 0.4228 43221TIP3 H186237 3.389 6.475 13.016 0.6941 -0.0195 1.9161 43221TIP3 H286238 3.427 6.331 13.047 1.6249 -0.5174 -1.2095 43222TIP3 OH286239 1.414 1.645 9.299 0.2317 0.0877 0.2041 43222TIP3 H186240 1.344 1.620 9.358 1.1353 1.5618 1.9869 43222TIP3 H286241 1.492 1.602 9.334 0.0295 -3.6823 -3.1792 43223TIP3 OH286242 10.062 6.406 9.289 0.2102 0.9638 0.9048 43223TIP3 H186243 10.032 6.418 9.199 1.5158 1.5722 0.5160 43223TIP3 H286244 10.032 6.319 9.314 -2.3411 1.7335 0.7976 43224TIP3 OH286245 2.152 3.501 11.439 -0.2277 -0.1256 0.6844 43224TIP3 H186246 2.069 3.514 11.394 1.3483 -0.7937 -2.7965 43224TIP3 H286247 2.137 3.428 11.498 -2.3465 0.4273 0.8929 43225TIP3 OH286248 4.904 4.085 12.452 0.6959 -0.0058 0.2746 43225TIP3 H186249 4.885 4.141 12.376 -3.0173 -1.3707 0.0064 43225TIP3 H286250 4.982 4.035 12.425 2.2801 2.7550 -0.6700 43226TIP3 OH286251 5.684 11.241 1.150 -0.5268 0.1253 -0.1945 43226TIP3 H186252 5.714 11.210 1.064 0.9051 -1.5217 0.8277 43226TIP3 H286253 5.595 11.208 1.157 -0.7001 0.3652 -1.0825 43227TIP3 OH286254 7.875 6.546 11.542 0.2752 -0.4199 0.0017 43227TIP3 H186255 7.963 6.572 11.514 0.5287 -1.0388 0.1860 43227TIP3 H286256 7.849 6.478 11.480 -0.6185 0.6449 -0.8298 43228TIP3 OH286257 7.541 11.608 11.262 0.5820 -1.1173 -0.7396 43228TIP3 H186258 7.491 11.681 11.298 -0.9836 -3.1355 1.5465 43228TIP3 H286259 7.617 11.648 11.220 -0.0696 1.7580 0.6099 43229TIP3 OH286260 6.482 6.142 3.130 -0.3849 0.1731 0.4125 43229TIP3 H186261 6.518 6.053 3.124 -1.0182 -0.0566 -0.1959 43229TIP3 H286262 6.437 6.144 3.214 0.1180 0.1168 0.6921 43230TIP3 OH286263 6.612 8.326 1.979 0.0475 0.0107 -0.4418 43230TIP3 H186264 6.671 8.338 2.053 -0.3234 -0.0563 -0.1336 43230TIP3 H286265 6.586 8.414 1.954 1.1978 0.1264 -1.3395 43231TIP3 OH286266 3.157 1.897 2.550 -0.2750 0.3132 0.9662 43231TIP3 H186267 3.225 1.850 2.599 -0.3602 -1.3664 -0.4163 43231TIP3 H286268 3.158 1.856 2.463 -0.5350 2.7682 -0.2653 43232TIP3 OH286269 10.603 7.639 2.897 -0.2657 -0.0296 -0.3911 43232TIP3 H186270 10.600 7.704 2.967 -0.7172 -0.7298 0.2532 43232TIP3 H286271 10.693 7.644 2.863 -0.2985 0.9268 -0.3597 43233TIP3 OH286272 8.160 3.570 1.647 0.0507 0.4745 -0.2145 43233TIP3 H186273 8.106 3.633 1.695 0.8171 1.4985 -0.6751 43233TIP3 H286274 8.250 3.589 1.676 0.5738 1.3383 -2.2648 43234TIP3 OH286275 8.703 7.904 0.939 0.0040 0.3152 -1.2290 43234TIP3 H186276 8.715 7.821 0.893 0.1765 -0.4458 0.1371 43234TIP3 H286277 8.778 7.910 0.998 -1.0094 0.4452 0.1119 43235TIP3 OH286278 8.549 3.240 8.219 0.0956 0.7770 0.0495 43235TIP3 H186279 8.519 3.151 8.200 -0.3133 0.9744 -0.2333 43235TIP3 H286280 8.643 3.238 8.201 0.2968 0.1151 1.0604 43236TIP3 OH286281 11.136 2.383 8.256 0.3840 -0.1802 0.0292 43236TIP3 H186282 11.051 2.341 8.244 0.4773 -0.6655 0.9798 43236TIP3 H286283 11.122 2.473 8.228 -0.1358 -0.5350 -0.9063 43237TIP3 OH286284 2.215 0.758 0.852 -0.2645 0.4742 -0.1076 43237TIP3 H186285 2.205 0.717 0.766 -2.6577 -0.2385 0.4468 43237TIP3 H286286 2.290 0.713 0.891 0.1120 -0.0209 -1.3510 43238TIP3 OH286287 2.050 2.538 8.130 0.2325 0.1540 -0.9180 43238TIP3 H186288 1.984 2.571 8.191 0.5036 0.9834 -1.0719 43238TIP3 H286289 2.000 2.499 8.059 -0.1244 2.0146 -1.7261 43239TIP3 OH286290 1.571 6.460 4.385 0.2776 0.0782 0.5324 43239TIP3 H186291 1.524 6.384 4.419 1.7893 -1.4722 -0.6846 43239TIP3 H286292 1.590 6.438 4.294 2.1325 1.2141 0.5886 43240TIP3 OH286293 11.241 8.336 0.543 0.1989 0.2038 -0.3951 43240TIP3 H186294 11.245 8.431 0.531 1.2531 0.2638 0.3494 43240TIP3 H286295 11.174 8.323 0.610 -2.0706 0.1899 -2.5137 43241TIP3 OH286296 4.767 0.420 0.426 0.1546 -0.1205 -0.1737 43241TIP3 H186297 4.845 0.473 0.442 0.8999 -1.2599 0.0695 43241TIP3 H286298 4.798 0.347 0.372 -0.3568 -1.5065 1.3103 43242TIP3 OH286299 4.178 7.120 11.476 -0.6107 -0.0907 0.5079 43242TIP3 H186300 4.195 7.037 11.431 -1.5791 -0.5741 1.0219 43242TIP3 H286301 4.236 7.182 11.432 2.3480 -1.5915 1.9927 43243TIP3 OH286302 5.808 9.648 12.553 0.3271 0.0812 0.1704 43243TIP3 H186303 5.889 9.605 12.527 -0.2689 0.8432 -3.6053 43243TIP3 H286304 5.833 9.739 12.570 0.5134 -0.0953 0.8608 43244TIP3 OH286305 3.996 5.036 8.152 -0.7262 -0.6268 -0.0227 43244TIP3 H186306 4.064 5.004 8.093 -0.5931 -0.6435 0.1408 43244TIP3 H286307 3.968 5.119 8.114 0.5002 0.1741 0.7737 43245TIP3 OH286308 6.522 4.612 0.779 -0.2830 0.7070 -0.1403 43245TIP3 H186309 6.460 4.597 0.709 -1.6926 0.3833 1.1310 43245TIP3 H286310 6.605 4.632 0.734 -0.7426 -0.9916 -1.8688 43246TIP3 OH286311 0.149 5.290 0.301 0.4064 -0.4413 -0.0240 43246TIP3 H186312 0.201 5.299 0.380 -0.1999 -0.1179 0.3471 43246TIP3 H286313 0.106 5.374 0.290 -0.1314 -0.7360 -0.2515 43247TIP3 OH286314 1.324 1.034 0.246 -0.7045 0.5334 0.3937 43247TIP3 H186315 1.344 1.075 0.331 -0.8606 -0.5185 0.9540 43247TIP3 H286316 1.297 0.945 0.268 -2.3090 0.7232 -0.6434 43248TIP3 OH286317 10.233 11.063 2.437 0.4461 0.4022 0.4584 43248TIP3 H186318 10.192 11.057 2.523 -0.7661 -0.1248 -0.1410 43248TIP3 H286319 10.161 11.077 2.376 0.8668 -2.5346 -0.8624 43249TIP3 OH286320 4.080 7.098 12.811 0.1923 -0.1646 0.3203 43249TIP3 H186321 4.107 7.046 12.735 -1.1050 -0.2136 -0.1285 43249TIP3 H286322 4.156 7.153 12.830 1.6466 -2.2645 0.8933 43250TIP3 OH286323 9.990 4.933 1.235 0.0929 0.8950 -0.0259 43250TIP3 H186324 9.930 4.990 1.187 0.3976 1.0283 -0.2507 43250TIP3 H286325 10.049 4.898 1.168 1.6714 2.4948 0.4556 43251TIP3 OH286326 5.922 1.442 12.173 0.4881 -0.4089 -0.3230 43251TIP3 H186327 6.018 1.442 12.178 0.4732 0.7305 0.5361 43251TIP3 H286328 5.902 1.395 12.093 1.6919 -2.4338 0.4855 43252TIP3 OH286329 9.661 10.565 0.560 -0.1811 0.6607 -0.6495 43252TIP3 H186330 9.589 10.525 0.511 1.3033 -1.6127 -1.1098 43252TIP3 H286331 9.733 10.569 0.498 0.8342 0.6040 0.4924 43253TIP3 OH286332 4.776 8.855 8.914 -0.1875 0.1450 0.1951 43253TIP3 H186333 4.805 8.870 9.004 -0.2490 -0.5640 0.3383 43253TIP3 H286334 4.856 8.853 8.862 -0.1558 0.5985 0.2271 43254TIP3 OH286335 0.057 2.322 9.004 0.4535 0.2321 0.0350 43254TIP3 H186336 0.140 2.364 9.028 -0.1069 -0.0118 2.8233 43254TIP3 H286337 0.079 2.229 8.994 1.0217 0.5710 -2.4355 43255TIP3 OH286338 0.061 4.885 10.451 0.3041 -0.0701 0.0982 43255TIP3 H186339 0.064 4.901 10.545 1.2167 0.5329 -0.0176 43255TIP3 H286340 -0.001 4.950 10.417 -0.7109 -0.8765 0.3847 43256TIP3 OH286341 2.350 0.552 2.757 -0.0835 0.4550 -0.0431 43256TIP3 H186342 2.321 0.636 2.722 1.8272 0.3572 -2.0268 43256TIP3 H286343 2.438 0.569 2.791 -0.3882 -0.3630 1.2254 43257TIP3 OH286344 8.123 1.008 9.704 -0.0952 0.0243 0.5150 43257TIP3 H186345 8.172 0.973 9.779 -0.4582 0.0772 0.7791 43257TIP3 H286346 8.181 1.073 9.666 -0.3979 0.8889 1.4911 43258TIP3 OH286347 4.784 7.523 1.120 -0.4072 0.3110 -1.4572 43258TIP3 H186348 4.771 7.579 1.043 -0.4306 1.2017 -0.8192 43258TIP3 H286349 4.845 7.572 1.175 -1.1849 0.1669 -0.4402 43259TIP3 OH286350 8.249 4.706 1.760 0.0690 -0.0237 0.3174 43259TIP3 H186351 8.330 4.748 1.731 0.5597 -0.1178 1.5183 43259TIP3 H286352 8.265 4.612 1.750 0.9230 -0.1532 2.5496 43260TIP3 OH286353 3.716 6.738 4.442 0.7889 0.1869 0.5080 43260TIP3 H186354 3.713 6.696 4.528 -0.9756 0.7870 0.7857 43260TIP3 H286355 3.765 6.819 4.456 2.7514 -0.9055 0.3344 43261TIP3 OH286356 4.768 8.474 3.071 0.3243 -0.7358 -0.4424 43261TIP3 H186357 4.850 8.501 3.111 1.4375 -2.8978 -1.0825 43261TIP3 H286358 4.702 8.489 3.139 1.0727 1.6596 -0.1449 43262TIP3 OH286359 8.569 11.349 9.672 -0.1219 0.1848 0.2250 43262TIP3 H186360 8.494 11.398 9.705 -0.4552 1.7142 -2.4818 43262TIP3 H286361 8.616 11.412 9.616 0.4446 -2.0704 -2.0067 43263TIP3 OH286362 2.501 5.835 11.622 -0.1658 -0.1533 0.2144 43263TIP3 H186363 2.511 5.855 11.715 2.2694 1.4260 -0.2746 43263TIP3 H286364 2.407 5.841 11.606 -0.4870 1.4951 2.1985 43264TIP3 OH286365 3.975 7.680 2.928 0.0874 0.5415 0.5692 43264TIP3 H186366 4.006 7.661 3.016 1.1196 -0.5689 -0.0179 43264TIP3 H286367 4.053 7.678 2.873 -0.6410 0.4197 -0.5020 43265TIP3 OH286368 10.531 6.709 2.481 0.1314 -0.3659 -0.0971 43265TIP3 H186369 10.479 6.689 2.559 -0.0269 -1.0635 -0.3771 43265TIP3 H286370 10.601 6.767 2.513 -0.3010 -0.1320 0.4387 43266TIP3 OH286371 5.420 3.470 9.587 0.6862 0.6082 -0.1540 43266TIP3 H186372 5.505 3.470 9.632 0.1712 -1.2357 0.9841 43266TIP3 H286373 5.370 3.401 9.632 -0.4624 -0.2414 -2.5422 43267TIP3 OH286374 5.329 9.850 2.220 -0.0817 -0.0234 0.2092 43267TIP3 H186375 5.272 9.912 2.172 0.3092 -0.5038 -0.9060 43267TIP3 H286376 5.289 9.765 2.204 -2.0448 0.0419 3.7237 43268TIP3 OH286377 4.628 2.767 8.237 -0.2106 0.3157 0.5070 43268TIP3 H186378 4.693 2.811 8.182 0.4172 -1.1879 -0.0120 43268TIP3 H286379 4.637 2.809 8.323 -0.4383 1.9455 -0.2304 43269TIP3 OH286380 10.765 4.337 11.287 0.1149 0.0424 0.2164 43269TIP3 H186381 10.765 4.247 11.320 -2.9934 -0.5224 -0.9339 43269TIP3 H286382 10.808 4.388 11.356 1.3252 -2.1863 1.2246 43270TIP3 OH286383 3.379 5.354 8.600 0.2549 -0.1627 -0.6676 43270TIP3 H186384 3.402 5.429 8.546 0.9661 0.1680 0.0843 43270TIP3 H286385 3.411 5.278 8.551 0.8893 0.1299 -0.7062 43271TIP3 OH286386 1.227 7.493 4.235 0.3337 -0.3675 1.0117 43271TIP3 H186387 1.179 7.555 4.288 -1.0174 0.8393 -1.4509 43271TIP3 H286388 1.162 7.457 4.174 2.1316 0.0592 -1.3293 43272TIP3 OH286389 0.629 2.747 1.893 -0.4843 -0.0341 -0.3847 43272TIP3 H186390 0.642 2.839 1.915 1.2559 -0.5771 0.9898 43272TIP3 H286391 0.600 2.706 1.974 1.8303 -1.2625 -0.1176 43273TIP3 OH286392 3.954 11.480 4.141 -0.1456 -0.1195 0.2606 43273TIP3 H186393 4.002 11.561 4.121 -0.5184 0.2148 0.6877 43273TIP3 H286394 3.963 11.426 4.062 1.4358 -0.3163 0.5364 43274TIP3 OH286395 1.852 7.058 11.384 0.7841 0.0389 0.2542 43274TIP3 H186396 1.785 7.008 11.337 0.4827 1.2667 -0.6847 43274TIP3 H286397 1.912 6.991 11.418 -0.3553 -1.0243 0.2580 43275TIP3 OH286398 11.687 1.061 12.105 -0.1673 0.2719 -0.2475 43275TIP3 H186399 11.609 1.101 12.066 0.0825 -0.4244 -1.5242 43275TIP3 H286400 11.654 1.017 12.183 -0.9388 0.5232 -0.4187 43276TIP3 OH286401 3.792 6.264 12.915 0.5756 0.1633 -0.0273 43276TIP3 H186402 3.744 6.346 12.926 -0.5185 -0.3672 -0.7732 43276TIP3 H286403 3.745 6.217 12.847 0.9359 -1.2881 0.6927 43277TIP3 OH286404 9.926 11.736 1.681 1.0362 -0.1556 -0.2523 43277TIP3 H186405 9.905 11.651 1.643 0.8199 -0.1503 -0.1488 43277TIP3 H286406 10.015 11.727 1.715 0.6876 -0.6255 0.5736 43278TIP3 OH286407 1.008 10.380 3.755 0.3733 -0.6408 -0.1986 43278TIP3 H186408 0.942 10.364 3.687 -0.7405 -2.1765 1.1672 43278TIP3 H286409 1.054 10.458 3.725 -1.1590 -0.3106 -1.8967 43279TIP3 OH286410 0.804 2.910 8.752 -0.2916 0.0022 -0.5111 43279TIP3 H186411 0.883 2.949 8.715 -0.6592 0.5397 -0.7231 43279TIP3 H286412 0.784 2.836 8.694 -0.1667 0.0982 -0.6760 43280TIP3 OH286413 11.061 8.176 11.664 -0.6573 -0.2184 0.4358 43280TIP3 H186414 11.089 8.262 11.633 -0.6465 -0.1806 0.5467 43280TIP3 H286415 10.983 8.155 11.613 0.4359 -0.9973 -0.9709 43281TIP3 OH286416 8.303 7.413 1.858 0.7751 0.3206 -0.0619 43281TIP3 H186417 8.305 7.458 1.942 -0.0198 -0.6482 0.5068 43281TIP3 H286418 8.320 7.481 1.793 0.6026 1.2281 0.8260 43282TIP3 OH286419 4.402 4.871 11.653 0.1182 -0.4173 0.3217 43282TIP3 H186420 4.460 4.934 11.695 -0.7651 0.1474 0.7076 43282TIP3 H286421 4.395 4.799 11.716 -1.1584 0.4015 1.1593 43283TIP3 OH286422 11.430 1.956 11.463 -0.0193 0.1455 -0.3624 43283TIP3 H186423 11.397 1.895 11.397 -1.1166 0.2457 0.0699 43283TIP3 H286424 11.505 1.911 11.503 -0.6477 -0.8102 -0.2292 43284TIP3 OH286425 6.413 11.310 3.245 -0.2670 0.2504 0.1032 43284TIP3 H186426 6.383 11.219 3.240 -3.3205 1.1958 -2.6491 43284TIP3 H286427 6.332 11.361 3.250 1.1834 2.9042 -1.3122 43285TIP3 OH286428 1.864 5.802 9.542 0.2948 0.2376 0.8188 43285TIP3 H186429 1.956 5.784 9.563 -0.2810 -1.7372 1.9658 43285TIP3 H286430 1.867 5.862 9.468 2.5401 -2.2049 -1.2471 43286TIP3 OH286431 0.424 0.231 11.810 0.3470 0.1653 -0.3490 43286TIP3 H186432 0.402 0.146 11.847 0.1652 -0.3363 -1.5681 43286TIP3 H286433 0.424 0.217 11.715 3.9536 0.6163 -0.5488 43287TIP3 OH286434 8.325 7.469 0.739 0.6876 -0.8147 -0.0004 43287TIP3 H186435 8.321 7.452 0.645 -0.8889 -0.4018 -0.0245 43287TIP3 H286436 8.234 7.482 0.766 1.1920 0.0816 1.4004 43288TIP3 OH286437 2.606 9.678 0.033 0.2501 -0.3044 0.5413 43288TIP3 H186438 2.549 9.614 0.075 0.3196 0.0209 1.1399 43288TIP3 H286439 2.584 9.761 0.075 -1.2462 0.4703 -1.5849 43289TIP3 OH286440 5.546 5.584 11.498 -0.0325 -0.8281 0.1436 43289TIP3 H186441 5.625 5.613 11.452 -0.2368 1.3742 1.0941 43289TIP3 H286442 5.491 5.546 11.429 0.5302 0.4901 -1.0780 43290TIP3 OH286443 9.946 4.594 2.603 0.2110 0.3671 0.2721 43290TIP3 H186444 10.013 4.634 2.658 -1.1911 0.7816 1.7477 43290TIP3 H286445 9.864 4.635 2.631 -0.7402 -0.5251 -1.0908 43291TIP3 OH286446 5.341 7.900 8.354 -0.0065 -0.0654 0.1870 43291TIP3 H186447 5.300 7.866 8.275 0.8514 0.5513 -0.5460 43291TIP3 H286448 5.333 7.995 8.347 1.5897 0.0907 -0.0470 43292TIP3 OH286449 4.742 10.296 0.228 -0.2236 -0.0868 -0.5696 43292TIP3 H186450 4.778 10.377 0.264 -1.4874 0.1512 0.1962 43292TIP3 H286451 4.647 10.308 0.231 -0.4105 -0.9047 -2.0585 43293TIP3 OH286452 9.113 6.966 0.879 -0.1175 0.1777 0.1921 43293TIP3 H186453 9.196 6.971 0.926 -1.2002 1.4519 2.1486 43293TIP3 H286454 9.053 7.018 0.933 -1.9260 0.1688 -1.6998 43294TIP3 OH286455 6.574 6.231 8.080 0.4221 0.5017 -0.0277 43294TIP3 H186456 6.601 6.267 7.995 0.9997 0.2369 0.0370 43294TIP3 H286457 6.562 6.308 8.136 1.1289 0.6245 -0.0380 43295TIP3 OH286458 7.918 0.939 0.557 -0.1075 -0.3424 0.3708 43295TIP3 H186459 7.832 0.910 0.526 -0.5829 1.7271 -0.4333 43295TIP3 H286460 7.978 0.870 0.529 -1.2775 -1.0035 -0.6077 43296TIP3 OH286461 10.643 8.683 2.588 0.2703 -0.2246 0.2115 43296TIP3 H186462 10.659 8.589 2.597 1.1706 0.0337 1.7614 43296TIP3 H286463 10.607 8.709 2.673 -2.7964 0.3688 -1.1141 43297TIP3 OH286464 0.030 3.445 9.011 -0.5610 -0.0591 0.6363 43297TIP3 H186465 -0.028 3.500 8.959 0.6344 0.3636 -0.3022 43297TIP3 H286466 0.117 3.486 9.002 -0.0559 -0.8106 1.7838 43298TIP3 OH286467 0.255 0.745 9.084 0.1906 -0.6397 0.2464 43298TIP3 H186468 0.337 0.698 9.071 1.4533 1.6148 -0.4451 43298TIP3 H286469 0.239 0.742 9.178 1.8209 0.0398 0.5680 43299TIP3 OH286470 4.126 6.145 11.003 -0.9072 -0.3287 -0.2887 43299TIP3 H186471 4.148 6.199 10.927 -1.0324 0.4604 0.2255 43299TIP3 H286472 4.164 6.059 10.983 1.1937 0.5154 -0.1554 43300TIP3 OH286473 2.760 2.156 1.541 0.2976 0.1143 -0.2382 43300TIP3 H186474 2.829 2.219 1.561 -0.4149 0.8521 -0.0596 43300TIP3 H286475 2.807 2.075 1.519 1.4425 1.5759 -3.9862 43301TIP3 OH286476 0.635 5.482 11.093 -0.2717 -0.3568 0.1887 43301TIP3 H186477 0.573 5.421 11.053 0.6957 -0.8887 -0.5114 43301TIP3 H286478 0.673 5.529 11.019 1.1208 -0.9535 0.5060 43302TIP3 OH286479 7.525 7.028 12.172 -0.6541 -0.3583 0.4740 43302TIP3 H186480 7.435 7.009 12.198 -0.8606 0.5599 0.4581 43302TIP3 H286481 7.516 7.078 12.091 -0.1472 0.0925 0.6903 43303TIP3 OH286482 2.817 2.181 8.857 0.3498 0.6149 0.0083 43303TIP3 H186483 2.817 2.124 8.934 0.0593 -1.5460 -1.4926 43303TIP3 H286484 2.725 2.197 8.839 0.1172 -2.1929 -2.0558 43304TIP3 OH286485 0.906 3.035 10.707 -0.1722 0.3265 -0.4259 43304TIP3 H186486 0.982 3.025 10.764 -0.3692 0.3396 -0.1536 43304TIP3 H286487 0.939 3.081 10.630 -0.4254 2.9556 0.9162 43305TIP3 OH286488 10.874 4.750 11.314 0.1408 -0.1795 -0.3473 43305TIP3 H186489 10.846 4.662 11.340 1.1554 -0.1447 0.9564 43305TIP3 H286490 10.932 4.779 11.385 -0.8225 1.8838 -0.3321 43306TIP3 OH286491 9.823 9.364 12.731 0.5854 -0.0119 0.4638 43306TIP3 H186492 9.895 9.409 12.687 2.6491 -2.5296 1.0495 43306TIP3 H286493 9.805 9.288 12.676 -0.1881 -0.5402 1.4096 43307TIP3 OH286494 5.701 11.856 12.632 -0.5236 -0.1433 -0.1431 43307TIP3 H186495 5.782 11.853 12.682 0.1171 1.6719 -0.9814 43307TIP3 H286496 5.633 11.871 12.697 0.2312 1.6264 0.3002 43308TIP3 OH286497 9.884 0.417 3.779 0.1553 -0.2368 0.3690 43308TIP3 H186498 9.899 0.511 3.773 1.5074 -0.5114 -1.5653 43308TIP3 H286499 9.849 0.404 3.867 -0.3520 2.0861 0.5891 43309TIP3 OH286500 9.963 11.112 8.509 0.4524 0.0280 0.1507 43309TIP3 H186501 10.025 11.041 8.493 0.4309 0.0505 -0.0397 43309TIP3 H286502 10.001 11.162 8.581 -0.2993 -1.0720 1.3457 43310TIP3 OH286503 8.078 4.175 0.084 0.3143 -0.3526 0.6085 43310TIP3 H186504 8.139 4.181 0.011 -0.5460 -0.0429 -0.0955 43310TIP3 H286505 8.134 4.167 0.161 1.2289 -1.9523 -0.1787 43311TIP3 OH286506 3.946 2.395 8.595 -0.4419 -0.2914 0.0208 43311TIP3 H186507 3.858 2.401 8.632 -0.1782 1.2963 0.4536 43311TIP3 H286508 3.988 2.324 8.644 -1.7837 -1.8505 -0.9420 43312TIP3 OH286509 11.802 6.476 0.510 -0.7654 0.0013 -0.4891 43312TIP3 H186510 11.779 6.494 0.419 0.0460 -0.2667 -0.7586 43312TIP3 H286511 11.728 6.509 0.561 -0.5419 1.6502 -1.1416 43313TIP3 OH286512 5.918 6.299 3.518 -0.0986 0.1574 -0.0826 43313TIP3 H186513 5.929 6.226 3.579 0.4950 -0.5980 -1.0604 43313TIP3 H286514 5.952 6.375 3.565 1.1120 -0.5592 0.2462 43314TIP3 OH286515 11.092 6.681 9.518 0.9136 0.5162 -0.1685 43314TIP3 H186516 11.095 6.592 9.553 -0.8377 0.1208 -0.9118 43314TIP3 H286517 11.166 6.685 9.457 1.9584 0.1207 1.0259 43315TIP3 OH286518 4.042 9.843 3.990 -1.0515 0.0471 0.1986 43315TIP3 H186519 4.119 9.887 3.956 0.2216 -2.2223 -0.1029 43315TIP3 H286520 4.062 9.829 4.083 -2.1985 1.5546 0.7095 43316TIP3 OH286521 0.691 11.781 11.550 -0.0033 0.0948 0.2229 43316TIP3 H186522 0.723 11.742 11.469 0.7639 3.3362 -1.2112 43316TIP3 H286523 0.753 11.753 11.617 -0.2344 -2.0468 -0.3833 43317TIP3 OH286524 0.264 6.212 12.376 0.3356 -0.7295 -0.5213 43317TIP3 H186525 0.237 6.244 12.462 -0.3721 -0.7087 -0.7441 43317TIP3 H286526 0.324 6.140 12.395 0.6076 -0.3761 -0.0153 43318TIP3 OH286527 2.812 6.615 1.621 0.0187 -0.1083 -0.0850 43318TIP3 H186528 2.787 6.567 1.541 -1.9772 0.8554 -0.1088 43318TIP3 H286529 2.811 6.707 1.594 -1.4999 0.2924 1.2146 43319TIP3 OH286530 10.152 11.568 9.671 -0.0325 0.0055 -0.2002 43319TIP3 H186531 10.194 11.520 9.599 0.9020 0.9936 -0.3362 43319TIP3 H286532 10.217 11.632 9.698 -1.0178 0.7753 0.4082 43320TIP3 OH286533 6.894 1.502 8.398 0.1174 -0.1383 0.0653 43320TIP3 H186534 6.928 1.430 8.345 0.6758 -0.0655 0.3149 43320TIP3 H286535 6.950 1.504 8.476 0.0553 0.5053 0.1043 43321TIP3 OH286536 1.998 4.267 8.948 -0.4413 0.5099 0.5543 43321TIP3 H186537 1.962 4.246 8.862 -1.2748 0.7471 0.8386 43321TIP3 H286538 2.081 4.220 8.951 -1.5578 -1.5973 0.5779 43322TIP3 OH286539 0.130 0.218 0.034 0.3101 0.4077 0.2256 43322TIP3 H186540 0.199 0.234 -0.031 0.6856 0.3487 0.6088 43322TIP3 H286541 0.154 0.274 0.108 -1.7956 2.9885 -0.8477 43323TIP3 OH286542 2.291 1.278 2.714 0.3153 0.2451 -0.1638 43323TIP3 H186543 2.205 1.256 2.750 0.6218 -1.1649 -0.2446 43323TIP3 H286544 2.284 1.370 2.690 -0.9235 0.3524 0.5409 43324TIP3 OH286545 11.010 0.673 1.201 -0.7902 -0.2021 0.4748 43324TIP3 H186546 10.983 0.627 1.121 2.1703 -0.5140 -0.4920 43324TIP3 H286547 11.017 0.604 1.267 0.6691 -0.6869 -0.1457 43325TIP3 OH286548 10.323 9.074 11.570 -0.0064 -0.0796 0.5255 43325TIP3 H186549 10.396 9.016 11.591 -0.4605 -1.6503 -1.8309 43325TIP3 H286550 10.259 9.058 11.639 0.6090 -1.0613 0.8976 43326TIP3 OH286551 9.858 1.449 9.772 0.1077 -0.2104 0.0544 43326TIP3 H186552 9.952 1.448 9.791 0.0433 1.6905 0.7898 43326TIP3 H286553 9.852 1.444 9.677 0.9123 -0.9367 0.0327 43327TIP3 OH286554 1.496 3.209 1.859 -0.1215 -0.2723 -0.4123 43327TIP3 H186555 1.416 3.164 1.829 -1.0259 1.5212 -0.8511 43327TIP3 H286556 1.484 3.219 1.953 -0.3269 -0.2010 -0.4441 43328TIP3 OH286557 3.863 10.352 8.752 0.3912 0.3342 -0.0554 43328TIP3 H186558 3.825 10.314 8.831 -0.3781 -1.8654 -1.4121 43328TIP3 H286559 3.793 10.407 8.716 -0.1484 -0.6393 -0.5061 43329TIP3 OH286560 1.437 0.231 11.940 0.3288 0.6689 -0.8169 43329TIP3 H186561 1.486 0.193 11.867 -1.8275 0.5291 -2.2530 43329TIP3 H286562 1.366 0.280 11.899 -2.0204 -0.8606 1.1739 43330TIP3 OH286563 8.277 4.128 3.277 0.2336 0.8799 0.0888 43330TIP3 H186564 8.185 4.152 3.263 0.4318 1.9757 0.5640 43330TIP3 H286565 8.321 4.153 3.197 -0.3042 -2.3026 -1.3597 43331TIP3 OH286566 3.851 6.984 2.167 -0.0884 -0.1106 0.3039 43331TIP3 H186567 3.807 7.030 2.238 -0.3016 2.2179 -1.2083 43331TIP3 H286568 3.808 7.016 2.088 2.0538 -0.3682 -1.0373 43332TIP3 OH286569 8.548 4.885 3.445 -0.0583 0.1480 -0.5122 43332TIP3 H186570 8.598 4.926 3.516 -1.8799 0.1858 0.8496 43332TIP3 H286571 8.583 4.796 3.440 0.6557 0.3985 -0.1226 43333TIP3 OH286572 8.926 5.561 1.928 0.1810 -0.0695 -0.2062 43333TIP3 H186573 8.955 5.469 1.924 -0.4333 -0.2911 0.3187 43333TIP3 H286574 8.864 5.569 1.856 -0.6910 -0.4065 0.4911 43334TIP3 OH286575 8.906 9.618 9.743 -0.0755 -0.1849 -0.0058 43334TIP3 H186576 8.891 9.710 9.765 3.5641 0.3447 0.9023 43334TIP3 H286577 8.862 9.606 9.659 -0.0969 2.5805 -0.4720 43335TIP3 OH286578 1.051 7.624 1.949 -0.6271 -0.0387 -0.1532 43335TIP3 H186579 0.970 7.572 1.958 -0.7311 -0.1091 -1.2787 43335TIP3 H286580 1.028 7.691 1.885 0.8731 -1.5150 -2.3645 43336TIP3 OH286581 2.857 8.203 0.817 -0.3509 0.2723 -0.2912 43336TIP3 H186582 2.789 8.153 0.772 -0.5786 -0.3305 0.6977 43336TIP3 H286583 2.822 8.291 0.824 0.6158 1.0091 -3.2974 43337TIP3 OH286584 6.442 7.159 11.518 -0.1354 -0.5068 0.2396 43337TIP3 H186585 6.536 7.169 11.536 0.0164 -0.8262 -0.3377 43337TIP3 H286586 6.405 7.245 11.534 0.1594 -0.5164 1.0220 43338TIP3 OH286587 4.372 1.731 0.610 -0.2296 -0.3526 0.3770 43338TIP3 H186588 4.364 1.823 0.585 0.3465 0.0181 1.5049 43338TIP3 H286589 4.308 1.686 0.555 -0.9647 0.7990 0.2464 43339TIP3 OH286590 9.196 11.383 12.899 -0.5209 0.4392 -0.0248 43339TIP3 H186591 9.256 11.446 12.940 -0.3391 0.6568 -0.6232 43339TIP3 H286592 9.117 11.434 12.881 -0.4987 0.4107 -0.1994 43340TIP3 OH286593 8.765 3.520 4.390 0.4599 -0.5407 0.2170 43340TIP3 H186594 8.766 3.458 4.463 -1.3543 0.4247 1.1236 43340TIP3 H286595 8.715 3.476 4.321 2.6690 -1.6907 -0.7335 43341TIP3 OH286596 1.245 1.163 0.478 0.3769 0.2669 -0.0086 43341TIP3 H186597 1.260 1.117 0.561 0.3946 0.6524 0.2032 43341TIP3 H286598 1.152 1.151 0.459 0.2504 0.6768 0.3640 43342TIP3 OH286599 7.389 10.807 0.826 0.0677 -0.0479 0.0956 43342TIP3 H186600 7.458 10.855 0.873 -1.0971 -0.8689 2.8572 43342TIP3 H286601 7.431 10.725 0.800 1.2168 1.1119 -1.9996 43343TIP3 OH286602 3.697 11.526 4.296 0.0207 -0.0839 0.3776 43343TIP3 H186603 3.669 11.436 4.280 -1.1402 0.2912 0.2120 43343TIP3 H286604 3.786 11.530 4.261 -0.0369 -1.0729 0.0857 43344TIP3 OH286605 3.325 0.425 1.707 -0.1220 0.4159 -0.0992 43344TIP3 H186606 3.307 0.340 1.747 -0.4817 0.4181 -0.2583 43344TIP3 H286607 3.284 0.488 1.766 -0.0703 0.4629 -0.1138 43345TIP3 OH286608 0.446 11.730 10.119 -0.2166 -0.0721 -0.1622 43345TIP3 H186609 0.361 11.710 10.081 -0.2718 -0.7985 0.3076 43345TIP3 H286610 0.432 11.808 10.173 -0.2357 0.6934 -1.2638 43346TIP3 OH286611 6.332 10.184 2.607 0.1517 0.5403 -0.1147 43346TIP3 H186612 6.301 10.204 2.695 0.2186 1.1178 -0.2188 43346TIP3 H286613 6.294 10.252 2.552 1.3523 1.1024 -0.2864 43347TIP3 OH286614 4.109 4.541 1.130 -0.4135 0.3864 0.1475 43347TIP3 H186615 4.170 4.569 1.198 -1.1661 -0.2063 1.0971 43347TIP3 H286616 4.070 4.622 1.097 1.5188 0.8492 -1.1238 43348TIP3 OH286617 9.010 8.839 3.615 -0.2413 0.4036 0.1009 43348TIP3 H186618 8.918 8.830 3.587 0.3926 1.1016 -2.4198 43348TIP3 H286619 9.039 8.921 3.577 1.3137 0.4678 1.3319 43349TIP3 OH286620 1.732 0.262 11.279 0.4540 0.0255 0.1300 43349TIP3 H186621 1.692 0.195 11.224 -1.6010 0.1289 1.3959 43349TIP3 H286622 1.703 0.345 11.242 -0.6752 0.1010 1.1252 43350TIP3 OH286623 4.556 7.702 11.777 0.1150 -0.1144 -0.0034 43350TIP3 H186624 4.521 7.639 11.840 -0.5270 1.0206 0.8179 43350TIP3 H286625 4.644 7.671 11.758 -0.0486 -1.0392 0.6924 43351TIP3 OH286626 11.681 10.174 9.637 -0.5165 0.4452 -0.6660 43351TIP3 H186627 11.642 10.214 9.714 0.5166 1.0014 -0.4150 43351TIP3 H286628 11.775 10.174 9.654 -0.0744 2.1704 -2.6486 43352TIP3 OH286629 1.107 9.182 8.408 0.4080 -0.6821 -0.0055 43352TIP3 H186630 1.160 9.137 8.341 -1.5939 -1.3736 -1.2170 43352TIP3 H286631 1.017 9.167 8.380 -0.4291 0.9741 1.6460 43353TIP3 OH286632 9.586 3.892 11.746 -0.0302 -0.4613 -0.1324 43353TIP3 H186633 9.556 3.896 11.655 1.1634 -0.5907 -0.5406 43353TIP3 H286634 9.558 3.976 11.783 -1.0921 -0.6670 -0.4197 43354TIP3 OH286635 7.444 1.615 3.960 0.2308 -0.1664 -1.0361 43354TIP3 H186636 7.407 1.700 3.934 0.2680 -0.1289 -0.9695 43354TIP3 H286637 7.476 1.576 3.879 0.6150 0.0779 -1.0062 43355TIP3 OH286638 8.684 7.900 10.483 -0.7753 0.4622 0.6112 43355TIP3 H186639 8.660 7.923 10.573 -1.8298 0.5990 0.3051 43355TIP3 H286640 8.772 7.936 10.472 -0.6749 0.5304 1.5562 43356TIP3 OH286641 2.276 11.809 2.751 0.0318 -0.4834 -0.6623 43356TIP3 H186642 2.238 11.813 2.664 -0.1164 1.8096 -0.5462 43356TIP3 H286643 2.312 11.896 2.766 -2.2077 0.0435 2.5763 43357TIP3 OH286644 3.368 7.883 12.243 -0.0047 0.3231 0.1221 43357TIP3 H186645 3.417 7.815 12.196 -0.3357 0.4283 -0.3730 43357TIP3 H286646 3.417 7.895 12.324 1.1300 0.8208 -0.6086 43358TIP3 OH286647 4.376 3.843 1.793 0.4186 -0.6962 -0.0203 43358TIP3 H186648 4.436 3.867 1.864 0.2342 0.8548 -0.3427 43358TIP3 H286649 4.321 3.920 1.782 -0.0128 -1.1762 -1.3789 43359TIP3 OH286650 0.252 11.569 4.058 0.6656 -0.3067 -0.2642 43359TIP3 H186651 0.283 11.582 3.968 -1.4374 -0.0012 -0.9819 43359TIP3 H286652 0.261 11.655 4.099 -1.3584 0.4124 -1.1998 43360TIP3 OH286653 8.970 3.551 3.763 0.2567 -0.3217 -0.0217 43360TIP3 H186654 9.005 3.477 3.713 -0.2493 -1.1785 0.8726 43360TIP3 H286655 8.875 3.544 3.753 0.1664 -0.3667 0.8593 43361TIP3 OH286656 10.711 5.163 8.554 0.2705 -0.6803 0.3773 43361TIP3 H186657 10.803 5.174 8.579 0.8221 -0.8207 -1.4302 43361TIP3 H286658 10.676 5.252 8.554 0.6523 -0.5264 0.2364 43362TIP3 OH286659 1.361 7.200 9.890 -0.2791 0.0739 -0.1551 43362TIP3 H186660 1.361 7.115 9.934 0.9427 -0.3086 -0.8451 43362TIP3 H286661 1.377 7.180 9.798 1.0354 1.0916 -0.1866 43363TIP3 OH286662 8.777 2.779 4.110 -0.7498 -0.1135 0.4946 43363TIP3 H186663 8.761 2.873 4.106 -0.1642 -0.0412 -0.2747 43363TIP3 H286664 8.839 2.768 4.182 -0.2872 0.1714 0.1460 43364TIP3 OH286665 9.566 4.107 0.288 0.0045 -0.6672 -0.4522 43364TIP3 H186666 9.591 4.147 0.372 -1.7384 2.0397 -1.0826 43364TIP3 H286667 9.642 4.055 0.263 2.5804 2.2588 0.5551 43365TIP3 OH286668 10.218 3.764 11.636 -0.0051 -0.6619 -0.0476 43365TIP3 H186669 10.166 3.770 11.717 0.7518 0.6457 0.3796 43365TIP3 H286670 10.182 3.834 11.581 0.9423 -0.0826 0.0518 43366TIP3 OH286671 5.072 1.232 12.399 0.2760 0.2099 0.1850 43366TIP3 H186672 4.986 1.190 12.404 -1.1697 2.8674 -0.8740 43366TIP3 H286673 5.100 1.219 12.308 -0.3345 1.7291 -0.2428 43367TIP3 OH286674 9.043 6.234 0.639 0.0648 -0.4656 -0.1472 43367TIP3 H186675 8.986 6.203 0.569 -0.5109 1.1368 -0.4344 43367TIP3 H286676 8.995 6.307 0.678 0.9611 -0.4863 1.0703 43368TIP3 OH286677 0.510 2.023 1.138 0.1569 -0.2195 -0.0881 43368TIP3 H186678 0.452 2.095 1.113 1.3832 1.2862 1.2447 43368TIP3 H286679 0.494 1.956 1.071 -1.5434 0.9662 -0.9633 43369TIP3 OH286680 3.516 9.810 10.908 0.4036 -0.1801 0.1180 43369TIP3 H186681 3.508 9.779 10.999 2.6038 -1.3095 0.0021 43369TIP3 H286682 3.448 9.762 10.861 0.0643 -0.5435 0.9489 43370TIP3 OH286683 6.175 5.767 10.537 0.0387 0.2340 -0.4001 43370TIP3 H186684 6.158 5.848 10.586 0.6109 0.5179 -0.6685 43370TIP3 H286685 6.146 5.786 10.448 -0.8821 -0.2414 -0.2134 43371TIP3 OH286686 6.493 2.716 8.243 -0.1397 -0.3937 0.0307 43371TIP3 H186687 6.527 2.798 8.208 1.1990 -1.4853 -1.3839 43371TIP3 H286688 6.499 2.726 8.338 0.4917 0.9388 -0.1260 43372TIP3 OH286689 4.541 6.626 4.407 0.3536 0.4748 -0.4448 43372TIP3 H186690 4.508 6.692 4.346 -0.7628 -0.6279 -1.0809 43372TIP3 H286691 4.527 6.665 4.494 1.6595 1.9240 -0.8315 43373TIP3 OH286692 11.605 4.452 12.712 -0.1694 -0.3831 0.5498 43373TIP3 H186693 11.567 4.437 12.626 -0.5620 1.1481 0.4342 43373TIP3 H286694 11.533 4.486 12.765 0.7401 1.7052 0.5761 43374TIP3 OH286695 4.241 11.079 8.628 0.4484 0.0981 0.3838 43374TIP3 H186696 4.194 11.001 8.598 1.5694 -0.7227 0.7045 43374TIP3 H286697 4.323 11.079 8.577 0.4059 1.1520 0.2832 43375TIP3 OH286698 3.840 6.101 3.661 0.3393 -0.3264 0.0970 43375TIP3 H186699 3.920 6.130 3.617 -0.3973 1.5416 -0.1166 43375TIP3 H286700 3.842 6.005 3.654 1.8526 -0.2496 -1.1213 43376TIP3 OH286701 1.073 11.499 12.058 -0.2929 -0.8788 -0.3209 43376TIP3 H186702 1.135 11.426 12.053 -0.4025 -0.9088 -1.9389 43376TIP3 H286703 0.998 11.470 12.006 -0.5282 0.2089 -0.6134 43377TIP3 OH286704 7.441 10.076 9.404 0.1745 0.8387 -0.4608 43377TIP3 H186705 7.534 10.079 9.380 0.2136 0.4106 -0.3875 43377TIP3 H286706 7.438 10.013 9.477 -0.3415 -0.1609 -1.3168 43378TIP3 OH286707 7.825 10.124 12.658 -0.3982 -0.8247 -0.8003 43378TIP3 H186708 7.835 10.089 12.569 0.1561 0.8580 -1.4291 43378TIP3 H286709 7.915 10.136 12.688 -0.5831 -1.4149 0.0323 43379TIP3 OH286710 1.014 0.688 10.343 0.7284 0.5029 -0.4510 43379TIP3 H186711 1.017 0.749 10.416 1.1672 0.0473 -0.0839 43379TIP3 H286712 1.080 0.622 10.364 -1.1125 -1.2326 0.1574 43380TIP3 OH286713 10.867 1.316 1.673 -0.4000 -0.1663 0.4885 43380TIP3 H186714 10.887 1.315 1.766 1.2085 -1.3846 0.1587 43380TIP3 H286715 10.777 1.349 1.669 -0.6756 -0.5315 2.4921 43381TIP3 OH286716 7.273 6.427 12.314 0.2572 0.3898 0.4972 43381TIP3 H186717 7.319 6.402 12.394 -0.6045 0.0304 0.8983 43381TIP3 H286718 7.289 6.521 12.305 2.6877 -0.0594 -0.4652 43382TIP3 OH286719 8.392 7.600 11.939 -0.2337 0.0092 0.0235 43382TIP3 H186720 8.376 7.694 11.929 -0.0331 -0.0606 -1.1127 43382TIP3 H286721 8.344 7.560 11.867 2.1532 -0.4845 -1.4100 43383TIP3 OH286722 2.132 3.569 1.285 -0.0185 0.0510 -0.1762 43383TIP3 H186723 2.212 3.591 1.238 0.4069 -0.1801 0.4444 43383TIP3 H286724 2.160 3.541 1.371 -0.7144 -0.6799 -0.1682 43384TIP3 OH286725 9.027 0.182 4.573 -0.9218 0.0019 0.7939 43384TIP3 H186726 8.943 0.138 4.588 -0.5297 -0.6167 1.2573 43384TIP3 H286727 9.057 0.206 4.661 0.1741 -1.2916 0.8013 43385TIP3 OH286728 6.300 10.557 2.765 0.0073 0.3336 0.0116 43385TIP3 H186729 6.313 10.623 2.697 2.0437 0.1191 0.1259 43385TIP3 H286730 6.388 10.538 2.797 -0.7635 -0.6783 1.6720 43386TIP3 OH286731 8.200 3.261 0.161 0.2671 -0.0414 0.5447 43386TIP3 H186732 8.179 3.330 0.098 0.5404 -1.9739 -1.7966 43386TIP3 H286733 8.286 3.286 0.196 0.8109 0.3414 -0.9769 43387TIP3 OH286734 10.207 9.658 10.491 0.1350 0.1272 -0.4166 43387TIP3 H186735 10.141 9.640 10.424 0.1362 2.8264 -1.2272 43387TIP3 H286736 10.170 9.728 10.544 0.8536 -0.8119 1.4520 43388TIP3 OH286737 9.551 3.326 1.107 -0.4252 -0.3913 -0.4346 43388TIP3 H186738 9.586 3.343 1.195 -1.7749 1.8735 -0.2723 43388TIP3 H286739 9.605 3.254 1.074 0.6724 -0.7527 1.9138 43389TIP3 OH286740 2.233 7.854 11.441 0.0549 -0.0828 -0.1507 43389TIP3 H186741 2.231 7.949 11.426 -0.1867 -0.1529 -0.5780 43389TIP3 H286742 2.143 7.832 11.463 0.4210 0.0447 1.6641 43390TIP3 OH286743 11.282 5.269 11.258 -0.6822 -0.3385 0.1558 43390TIP3 H186744 11.338 5.192 11.247 -0.7259 -0.6046 1.6220 43390TIP3 H286745 11.299 5.322 11.180 0.5037 -1.1098 -0.1368 43391TIP3 OH286746 2.137 8.601 9.572 0.1646 0.0663 0.1760 43391TIP3 H186747 2.131 8.511 9.538 -0.1788 0.6135 -1.2619 43391TIP3 H286748 2.074 8.602 9.645 1.2162 -1.2378 1.1668 43392TIP3 OH286749 0.905 4.228 10.025 0.1980 -0.4507 -0.4406 43392TIP3 H186750 0.973 4.171 10.060 0.9247 -0.4029 -1.6823 43392TIP3 H286751 0.848 4.247 10.099 1.7649 -0.1722 0.7457 43393TIP3 OH286752 5.063 1.122 1.834 -0.1699 0.3850 -0.5728 43393TIP3 H186753 5.056 1.149 1.925 0.8004 0.8308 -0.6221 43393TIP3 H286754 4.975 1.134 1.798 -0.9457 -1.1999 0.6681 43394TIP3 OH286755 9.423 10.274 12.442 0.1744 -0.2121 0.3241 43394TIP3 H186756 9.381 10.360 12.444 1.7299 0.5497 1.6816 43394TIP3 H286757 9.514 10.291 12.418 0.4005 -1.5419 0.1207 43395TIP3 OH286758 7.929 7.500 1.352 0.4491 0.3859 -0.3157 43395TIP3 H186759 7.839 7.475 1.372 1.0792 -0.4773 1.6551 43395TIP3 H286760 7.963 7.535 1.434 2.2816 -0.4470 -0.6757 43396TIP3 OH286761 6.461 1.695 9.862 -0.4662 -0.0497 0.0198 43396TIP3 H186762 6.437 1.633 9.794 1.7082 -1.9747 0.8827 43396TIP3 H286763 6.493 1.640 9.934 0.7419 2.0481 1.1716 43397TIP3 OH286764 11.763 10.257 11.352 -0.0189 -0.4914 0.4143 43397TIP3 H186765 11.819 10.298 11.286 -0.6371 1.4729 1.0503 43397TIP3 H286766 11.689 10.317 11.362 -0.7521 -1.5568 1.7367 43398TIP3 OH286767 9.376 0.087 3.262 -0.3023 0.1129 0.7059 43398TIP3 H186768 9.345 0.006 3.303 -3.5654 1.4956 1.3115 43398TIP3 H286769 9.393 0.146 3.336 -0.1468 0.6853 0.2215 43399TIP3 OH286770 10.469 9.536 11.359 0.6811 -0.2989 -0.7249 43399TIP3 H186771 10.438 9.452 11.391 -0.0585 0.3590 0.3591 43399TIP3 H286772 10.406 9.563 11.293 0.6470 -0.3776 -0.7234 43400TIP3 OH286773 3.597 11.409 9.841 0.1654 0.2170 0.0269 43400TIP3 H186774 3.583 11.318 9.816 -0.0135 -0.2081 1.5838 43400TIP3 H286775 3.542 11.422 9.918 -0.6097 1.9592 -0.7615 43401TIP3 OH286776 11.417 11.709 2.966 0.5592 0.2737 -0.1753 43401TIP3 H186777 11.327 11.714 2.998 0.4598 -0.9629 -0.2115 43401TIP3 H286778 11.415 11.642 2.897 0.8606 2.5194 -2.5136 43402TIP3 OH286779 1.502 3.955 8.278 0.1794 0.8938 -0.3844 43402TIP3 H186780 1.546 3.871 8.288 -1.0701 0.0599 -1.5381 43402TIP3 H286781 1.572 4.020 8.286 1.0299 -0.1623 1.4747 43403TIP3 OH286782 8.998 4.756 0.389 -0.0639 0.7359 -0.1396 43403TIP3 H186783 9.017 4.704 0.466 -1.9220 0.5775 0.2540 43403TIP3 H286784 8.943 4.828 0.421 1.7897 2.5576 -0.7943 43404TIP3 OH286785 6.792 8.537 1.082 0.0655 -0.2487 -0.1529 43404TIP3 H186786 6.765 8.510 0.994 -0.6375 -0.7567 0.2063 43404TIP3 H286787 6.731 8.608 1.105 0.6740 0.3402 -0.3339 43405TIP3 OH286788 1.043 3.386 9.535 0.2052 0.3989 0.1148 43405TIP3 H186789 1.084 3.472 9.520 2.1517 -0.8049 -2.1478 43405TIP3 H286790 1.089 3.351 9.610 0.4442 0.7346 0.1292 43406TIP3 OH286791 3.178 10.811 9.832 0.3718 0.3517 -0.2765 43406TIP3 H186792 3.186 10.726 9.876 -1.4316 0.9434 1.3414 43406TIP3 H286793 3.208 10.794 9.743 1.1467 -1.6986 0.3014 43407TIP3 OH286794 9.999 5.240 1.561 0.0512 0.4132 -0.0843 43407TIP3 H186795 10.020 5.153 1.528 0.4763 0.3446 0.3449 43407TIP3 H286796 9.936 5.225 1.631 -0.2522 0.4951 -0.3362 43408TIP3 OH286797 7.572 4.438 1.775 0.4942 -0.2114 0.6162 43408TIP3 H186798 7.573 4.493 1.853 1.7914 -0.5836 0.8732 43408TIP3 H286799 7.659 4.400 1.770 0.6072 0.1673 -1.2894 43409TIP3 OH286800 1.823 0.631 3.914 0.6586 -0.1317 0.0289 43409TIP3 H186801 1.875 0.564 3.868 0.9594 -0.3472 0.6659 43409TIP3 H286802 1.776 0.582 3.981 1.3196 0.3670 0.8772 43410TIP3 OH286803 2.842 3.082 1.563 0.3495 -0.4335 -0.3206 43410TIP3 H186804 2.815 3.033 1.485 -0.7541 -0.7448 0.2382 43410TIP3 H286805 2.900 3.022 1.610 -2.8782 -2.3076 1.6047 43411TIP3 OH286806 9.543 10.216 9.031 -0.4469 -0.4100 -0.2139 43411TIP3 H186807 9.455 10.180 9.019 -0.7201 0.4739 -0.9210 43411TIP3 H286808 9.593 10.185 8.955 0.2776 -2.0701 0.8656 43412TIP3 OH286809 2.747 7.223 0.644 -0.0618 0.2360 0.2231 43412TIP3 H186810 2.698 7.142 0.628 0.2109 -0.0456 0.8090 43412TIP3 H286811 2.679 7.291 0.646 -0.2232 0.1295 -0.9554 43413TIP3 OH286812 9.811 3.402 12.431 -0.1929 -0.0275 -0.0741 43413TIP3 H186813 9.727 3.362 12.452 -0.1253 0.3337 0.9488 43413TIP3 H286814 9.800 3.438 12.343 -0.9785 -0.3209 -0.0971 43414TIP3 OH286815 11.487 2.055 2.999 0.4059 -0.4224 0.3547 43414TIP3 H186816 11.475 2.145 2.969 1.1450 -1.2994 -2.9150 43414TIP3 H286817 11.581 2.039 2.992 0.8878 -0.4844 4.3515 43415TIP3 OH286818 1.337 6.357 12.199 0.3262 -0.2741 -0.1244 43415TIP3 H186819 1.390 6.430 12.232 1.5274 -0.4314 -1.6330 43415TIP3 H286820 1.285 6.331 12.275 0.4825 1.5835 0.6972 43416TIP3 OH286821 3.013 11.631 8.715 0.6188 0.2327 -0.4029 43416TIP3 H186822 3.086 11.675 8.671 0.4031 0.5331 -0.4648 43416TIP3 H286823 3.015 11.663 8.805 0.8115 -0.0725 -0.2948 43417TIP3 OH286824 11.147 0.178 9.469 0.0501 -0.3075 -0.0087 43417TIP3 H186825 11.058 0.190 9.502 0.9006 1.2228 1.9020 43417TIP3 H286826 11.138 0.184 9.374 -1.6479 1.7642 0.2153 43418TIP3 OH286827 10.782 6.089 12.711 0.3301 0.0492 0.3113 43418TIP3 H186828 10.725 6.013 12.719 0.4787 -0.0957 0.0029 43418TIP3 H286829 10.833 6.090 12.792 2.3992 -1.8737 -0.8563 43419TIP3 OH286830 7.343 7.125 3.110 0.0354 -0.1559 0.1625 43419TIP3 H186831 7.264 7.085 3.146 2.1099 -4.3688 0.6524 43419TIP3 H286832 7.368 7.069 3.036 1.7882 1.9261 -0.9628 43420TIP3 OH286833 6.024 6.022 11.314 -0.1397 0.3826 0.0339 43420TIP3 H186834 6.085 5.979 11.374 -0.4037 2.0523 1.5903 43420TIP3 H286835 5.989 5.951 11.260 0.4422 -1.1461 1.5699 43421TIP3 OH286836 1.602 1.271 1.946 0.5271 0.1278 -0.0642 43421TIP3 H186837 1.565 1.358 1.931 -0.1416 -0.3944 -1.6026 43421TIP3 H286838 1.687 1.273 1.900 0.6407 0.0617 0.1427 43422TIP3 OH286839 9.730 2.933 11.947 0.3324 -0.3189 -0.0081 43422TIP3 H186840 9.809 2.934 11.893 -0.3297 -2.1869 -1.0892 43422TIP3 H286841 9.742 2.860 12.007 -0.1626 -0.0218 0.4604 43423TIP3 OH286842 4.525 1.847 0.928 0.0483 0.5146 0.1575 43423TIP3 H186843 4.455 1.908 0.951 -1.7584 -0.2650 -2.7255 43423TIP3 H286844 4.487 1.760 0.942 1.0689 0.0596 0.1968 43424TIP3 OH286845 6.949 10.477 1.594 1.1915 -0.1332 -0.2223 43424TIP3 H186846 7.026 10.471 1.650 -0.8017 -1.3598 2.6261 43424TIP3 H286847 6.895 10.546 1.634 0.3452 0.0376 -1.5768 43425TIP3 OH286848 5.128 5.449 11.602 0.1106 -0.3363 0.3874 43425TIP3 H186849 5.222 5.445 11.618 0.2542 0.4176 -0.2134 43425TIP3 H286850 5.120 5.465 11.508 -0.6537 -1.8012 0.1763 43426TIP3 OH286851 1.298 8.559 4.944 0.1518 -0.1271 -0.1094 43426TIP3 H186852 1.312 8.537 5.036 -0.8653 0.6559 0.2586 43426TIP3 H286853 1.386 8.563 4.907 0.5362 -1.2113 0.6372 43427TIP3 OH286854 3.401 2.660 0.558 0.8624 0.1707 0.1966 43427TIP3 H186855 3.482 2.661 0.609 0.0322 -0.7990 1.6324 43427TIP3 H286856 3.402 2.575 0.514 0.9838 0.4814 -0.4045 43428TIP3 OH286857 8.008 8.309 8.289 0.0469 -0.6139 0.2344 43428TIP3 H186858 8.049 8.264 8.363 -0.6392 -0.2749 0.8376 43428TIP3 H286859 7.958 8.241 8.244 2.1367 -1.2851 -1.1851 43429TIP3 OH286860 1.213 4.268 11.948 -0.0359 0.1579 0.1623 43429TIP3 H186861 1.291 4.301 11.905 -2.1246 2.7507 -1.9397 43429TIP3 H286862 1.213 4.174 11.928 3.0613 -0.2050 1.3012 43430TIP3 OH286863 1.948 6.522 10.419 -0.3629 0.4326 -0.6506 43430TIP3 H186864 2.036 6.525 10.457 0.2552 -1.9327 -1.7199 43430TIP3 H286865 1.953 6.579 10.342 0.4899 -0.2288 -1.1089 43431TIP3 OH286866 8.327 9.049 11.811 0.5080 0.4112 0.0794 43431TIP3 H186867 8.373 9.046 11.895 2.8733 -1.2739 -1.1567 43431TIP3 H286868 8.367 9.122 11.765 1.8644 -0.8963 -0.9016 43432TIP3 OH286869 4.926 5.735 11.361 0.1716 0.3138 0.2613 43432TIP3 H186870 4.912 5.730 11.456 -2.4064 -0.4318 -0.0936 43432TIP3 H286871 4.973 5.655 11.340 -1.9189 -1.0700 0.5703 43433TIP3 OH286872 0.985 8.590 5.101 -0.2501 0.3082 -0.2270 43433TIP3 H186873 1.049 8.649 5.141 -0.6922 0.7614 -0.1839 43433TIP3 H286874 0.996 8.507 5.148 1.0948 0.0291 -0.9837 43434TIP3 OH286875 9.627 11.183 9.992 -0.1702 -0.0275 -0.2758 43434TIP3 H186876 9.581 11.192 10.075 0.2659 -0.2480 -0.0092 43434TIP3 H286877 9.629 11.089 9.974 -0.7295 0.0552 -0.8030 43435TIP3 OH286878 9.585 5.786 1.769 0.1620 -0.0779 -0.2773 43435TIP3 H186879 9.662 5.743 1.732 0.1761 -0.1040 -0.2175 43435TIP3 H286880 9.598 5.780 1.864 0.3473 0.3884 -0.2710 43436TIP3 OH286881 1.696 2.735 3.997 0.2776 0.2195 -0.0383 43436TIP3 H186882 1.746 2.717 3.917 -0.1195 -1.8400 0.1191 43436TIP3 H286883 1.693 2.651 4.042 2.0425 1.6480 3.0854 43437TIP3 OH286884 6.027 10.461 11.001 0.3427 0.1351 -0.3740 43437TIP3 H186885 5.994 10.489 11.086 0.9729 0.1826 -0.1413 43437TIP3 H286886 6.086 10.389 11.021 0.7273 0.3439 -0.7412 43438TIP3 OH286887 6.237 6.805 11.622 0.4761 0.0646 0.1821 43438TIP3 H186888 6.175 6.842 11.559 -0.4123 0.8367 1.4654 43438TIP3 H286889 6.300 6.758 11.568 -0.8658 -0.2267 -1.2247 43439TIP3 OH286890 4.340 11.420 11.123 -0.3482 0.5196 0.7056 43439TIP3 H186891 4.364 11.509 11.149 0.9413 0.1441 0.8656 43439TIP3 H286892 4.322 11.375 11.205 0.7792 0.1540 0.7687 43440TIP3 OH286893 5.336 2.260 8.073 0.6863 0.0264 0.4413 43440TIP3 H186894 5.274 2.188 8.081 1.3925 -0.4935 1.4441 43440TIP3 H286895 5.369 2.253 7.983 1.4088 -1.4727 0.7959 43441TIP3 OH286896 5.299 3.858 1.184 -0.2904 -0.0331 0.0473 43441TIP3 H186897 5.294 3.842 1.279 -1.0704 -0.5556 -0.0664 43441TIP3 H286898 5.300 3.954 1.176 -1.9443 0.0672 0.5470 43442TIP3 OH286899 8.649 9.697 11.554 0.4370 0.2425 -0.1408 43442TIP3 H186900 8.606 9.612 11.556 0.5000 0.2154 0.0929 43442TIP3 H286901 8.735 9.680 11.517 1.2397 -0.1598 1.8257 43443TIP3 OH286902 9.944 9.354 4.260 0.1697 0.0452 0.1100 43443TIP3 H186903 9.856 9.365 4.297 -0.6333 0.7856 -1.8645 43443TIP3 H286904 9.940 9.271 4.213 1.0822 -0.7432 1.3643 43444TIP3 OH286905 5.524 2.693 1.673 0.3957 0.5445 0.1063 43444TIP3 H186906 5.499 2.784 1.655 -1.0792 0.0046 -0.7762 43444TIP3 H286907 5.582 2.669 1.602 1.4733 1.0315 0.7971 43445TIP3 OH286908 8.554 0.893 11.679 -1.0915 0.0331 0.4033 43445TIP3 H186909 8.629 0.913 11.623 -0.3492 -0.0143 1.3714 43445TIP3 H286910 8.532 0.976 11.720 -1.9318 0.1706 -0.2810 43446TIP3 OH286911 5.992 11.693 8.567 -0.2176 -0.5367 0.0858 43446TIP3 H186912 6.028 11.604 8.568 2.1708 0.3529 -0.3833 43446TIP3 H286913 6.005 11.722 8.476 0.3685 0.7746 0.5769 43447TIP3 OH286914 1.485 7.083 2.559 0.2870 0.6658 -0.9703 43447TIP3 H186915 1.391 7.097 2.565 -0.1776 -2.3789 0.7902 43447TIP3 H286916 1.522 7.135 2.631 -0.2313 0.5638 -0.6294 43448TIP3 OH286917 10.594 4.106 0.884 0.4435 -0.1973 -0.0768 43448TIP3 H186918 10.673 4.160 0.876 0.5193 -0.0442 1.3674 43448TIP3 H286919 10.523 4.169 0.888 0.5777 -0.0945 2.1958 43449TIP3 OH286920 0.275 4.392 2.248 0.5050 0.1798 -0.1905 43449TIP3 H186921 0.197 4.365 2.199 0.2982 -0.9782 0.7325 43449TIP3 H286922 0.242 4.415 2.335 1.2623 -1.1797 0.4950 43450TIP3 OH286923 1.369 8.943 4.497 -0.2253 0.1476 0.0131 43450TIP3 H186924 1.329 8.992 4.425 0.5812 0.7161 -0.0609 43450TIP3 H286925 1.296 8.923 4.556 -0.6299 1.1035 -0.1495 43451TIP3 OH286926 1.099 8.671 9.359 0.7399 -0.3248 0.3254 43451TIP3 H186927 1.073 8.746 9.307 -0.1953 -0.2351 0.8992 43451TIP3 H286928 1.123 8.707 9.444 1.2789 -0.5755 0.2858 43452TIP3 OH286929 5.753 9.655 2.887 -0.3707 0.4908 -0.4710 43452TIP3 H186930 5.733 9.581 2.944 0.9352 1.0092 0.7085 43452TIP3 H286931 5.750 9.731 2.944 0.1133 1.1322 -1.2774 43453TIP3 OH286932 3.643 11.296 10.517 0.5452 -0.6023 -0.3259 43453TIP3 H186933 3.662 11.223 10.575 -1.5731 -1.1084 -0.1935 43453TIP3 H286934 3.562 11.271 10.472 -1.4327 2.4553 1.2093 43454TIP3 OH286935 5.735 3.378 12.184 -0.0764 -0.1328 0.1636 43454TIP3 H186936 5.720 3.337 12.099 0.2915 -0.0728 0.0678 43454TIP3 H286937 5.767 3.307 12.239 0.7792 0.0559 -0.0640 43455TIP3 OH286938 4.032 9.479 1.450 -0.2167 -0.3178 0.4919 43455TIP3 H186939 3.958 9.503 1.393 -0.0547 -1.8886 -0.4286 43455TIP3 H286940 4.108 9.479 1.392 -0.1353 -2.4897 0.5345 43456TIP3 OH286941 11.838 2.314 1.517 0.1773 0.2556 0.3094 43456TIP3 H186942 11.884 2.287 1.596 -1.3745 0.1643 1.2189 43456TIP3 H286943 11.782 2.386 1.545 -3.4277 -2.2827 0.3642 43457TIP3 OH286944 7.025 11.362 12.622 0.3160 -0.2854 -0.2293 43457TIP3 H186945 6.935 11.330 12.631 0.9259 -2.0987 -0.1716 43457TIP3 H286946 7.079 11.287 12.645 1.8718 1.1866 1.2157 43458TIP3 OH286947 7.809 8.918 1.667 -0.0973 -0.1339 0.0311 43458TIP3 H186948 7.790 9.011 1.661 0.4977 0.1795 2.1765 43458TIP3 H286949 7.776 8.881 1.585 -0.3589 1.9381 -0.8463 43459TIP3 OH286950 0.452 7.958 12.555 -0.7677 -0.4993 0.1889 43459TIP3 H186951 0.462 7.922 12.643 -3.4862 -1.0607 0.3588 43459TIP3 H286952 0.363 7.993 12.554 0.1381 2.0746 -1.4777 43460TIP3 OH286953 2.181 1.650 3.559 0.1027 0.0936 -0.3683 43460TIP3 H186954 2.265 1.669 3.600 -1.1251 -1.0898 2.9647 43460TIP3 H286955 2.185 1.557 3.537 -0.4043 -0.0282 0.0263 43461TIP3 OH286956 0.043 1.428 0.956 -0.0023 -0.1346 0.5489 43461TIP3 H186957 0.032 1.353 0.897 2.0772 0.0673 -0.1695 43461TIP3 H286958 0.137 1.433 0.971 0.1499 3.2209 -0.6482 43462TIP3 OH286959 8.586 5.145 11.745 0.2267 -0.1813 -0.1226 43462TIP3 H186960 8.595 5.235 11.778 2.6580 -0.7232 0.9292 43462TIP3 H286961 8.596 5.154 11.650 -0.5292 0.7317 -0.1370 43463TIP3 OH286962 4.754 5.741 11.812 -0.7831 0.0787 -0.2465 43463TIP3 H186963 4.808 5.819 11.826 1.2540 -1.2535 -0.1483 43463TIP3 H286964 4.798 5.694 11.741 -0.6190 -2.0515 1.1689 43464TIP3 OH286965 8.826 9.576 2.492 0.5269 0.5788 0.0953 43464TIP3 H186966 8.767 9.625 2.550 -2.2055 -1.3278 -0.8846 43464TIP3 H286967 8.879 9.523 2.551 -1.3388 -0.3898 0.9973 43465TIP3 OH286968 1.692 5.111 2.246 0.1405 -0.0664 0.0802 43465TIP3 H186969 1.643 5.117 2.165 2.7566 -0.1726 -1.6428 43465TIP3 H286970 1.694 5.200 2.280 0.9961 0.4706 -1.2845 43466TIP3 OH286971 2.814 6.688 12.132 0.8751 0.0702 0.1958 43466TIP3 H186972 2.908 6.707 12.140 0.7377 0.4576 0.9598 43466TIP3 H286973 2.792 6.712 12.042 1.9927 -2.1980 -0.7575 43467TIP3 OH286974 7.996 5.264 1.511 -0.0304 0.0382 -0.7067 43467TIP3 H186975 8.033 5.336 1.461 -2.7620 0.9025 -1.6741 43467TIP3 H286976 8.058 5.192 1.498 1.0677 1.2246 -2.5370 43468TIP3 OH286977 2.347 9.229 11.863 0.3541 0.3449 -0.0246 43468TIP3 H186978 2.378 9.169 11.795 0.7568 -0.4196 0.7975 43468TIP3 H286979 2.427 9.255 11.909 0.1268 1.1537 -0.0768 43469TIP3 OH286980 0.599 10.398 0.991 -1.0141 -0.1059 0.2401 43469TIP3 H186981 0.689 10.429 0.981 -1.4394 1.7541 1.6866 43469TIP3 H286982 0.603 10.333 1.061 -0.7106 -0.5371 -0.1712 43470TIP3 OH286983 5.142 1.221 1.420 -0.3646 -0.1891 -0.2058 43470TIP3 H186984 5.112 1.162 1.351 0.8657 1.0283 -1.8713 43470TIP3 H286985 5.107 1.306 1.396 3.1668 1.0666 -1.6077 43471TIP3 OH286986 6.445 1.641 1.684 -0.0119 0.3419 -0.2926 43471TIP3 H186987 6.390 1.664 1.609 0.0622 1.3728 -0.0572 43471TIP3 H286988 6.467 1.549 1.671 -2.5354 -0.4019 0.0684 43472TIP3 OH286989 0.894 9.221 10.744 0.2314 -0.1871 -0.3038 43472TIP3 H186990 0.866 9.169 10.820 1.7440 -0.1033 0.3512 43472TIP3 H286991 0.813 9.247 10.702 -0.7070 0.4497 1.7547 43473TIP3 OH286992 4.242 4.484 9.430 -0.4207 -0.1221 0.2835 43473TIP3 H186993 4.203 4.516 9.511 0.0544 1.4240 -0.0540 43473TIP3 H286994 4.170 4.442 9.383 -1.3460 1.3094 0.3533 43474TIP3 OH286995 7.718 6.607 12.574 -0.2246 -0.0534 0.2627 43474TIP3 H186996 7.672 6.649 12.647 0.6830 0.5434 0.5123 43474TIP3 H286997 7.804 6.586 12.609 -0.4791 -1.7118 -0.0144 43475TIP3 OH286998 3.460 3.950 11.487 -0.0997 -0.0596 0.1068 43475TIP3 H186999 3.368 3.978 11.487 0.3381 1.5682 1.2703 43475TIP3 H287000 3.457 3.856 11.505 -1.5741 -0.3445 -1.4180 43476TIP3 OH287001 9.432 3.806 12.805 0.1363 -0.5946 0.3604 43476TIP3 H187002 9.500 3.785 12.741 -0.8170 0.4097 -1.0790 43476TIP3 H287003 9.426 3.729 12.860 0.0943 -2.1035 -1.6229 43477TIP3 OH287004 5.188 1.034 4.170 0.1974 -0.4059 0.1472 43477TIP3 H187005 5.274 1.028 4.129 -0.0625 0.4020 -0.5358 43477TIP3 H287006 5.164 0.943 4.188 0.2233 -0.8153 -1.7194 43478TIP3 OH287007 5.728 9.621 3.804 0.3301 -0.0604 -0.2873 43478TIP3 H187008 5.637 9.645 3.786 0.8359 1.5941 -0.8410 43478TIP3 H287009 5.731 9.527 3.791 -1.2475 -0.1032 -0.5097 43479TIP3 OH287010 2.985 11.322 11.552 -0.3960 -0.3334 -0.1411 43479TIP3 H187011 2.932 11.266 11.496 1.8649 -2.1063 -0.6318 43479TIP3 H287012 3.064 11.339 11.501 -0.5280 2.4858 0.4356 43480TIP3 OH287013 3.583 4.924 10.217 0.0429 0.6258 0.3666 43480TIP3 H187014 3.564 4.910 10.310 -0.9737 0.5650 0.1613 43480TIP3 H287015 3.517 4.872 10.171 1.6985 -0.8974 -0.4239 43481TIP3 OH287016 5.179 9.580 1.225 0.0304 0.1136 0.4230 43481TIP3 H187017 5.118 9.641 1.186 -1.3790 -2.0684 -0.9980 43481TIP3 H287018 5.135 9.495 1.221 2.2935 -1.2176 1.3067 43482TIP3 OH287019 9.733 5.820 11.379 0.3477 -0.0712 -0.2744 43482TIP3 H187020 9.694 5.855 11.299 0.0054 -2.1194 -1.0730 43482TIP3 H287021 9.824 5.851 11.376 0.1171 0.5819 -0.9924 43483TIP3 OH287022 2.831 10.888 1.568 0.2158 -0.2329 -0.3414 43483TIP3 H187023 2.906 10.869 1.513 0.4875 -0.3349 0.0628 43483TIP3 H287024 2.757 10.895 1.507 0.7922 1.3195 -0.9150 43484TIP3 OH287025 9.932 3.778 8.629 -0.3470 0.0101 -0.0724 43484TIP3 H187026 9.896 3.855 8.585 -0.4491 0.0844 0.1390 43484TIP3 H287027 9.859 3.745 8.682 -0.7445 -1.0391 -1.2177 43485TIP3 OH287028 5.948 10.149 0.980 -0.0705 -0.0754 0.0281 43485TIP3 H187029 5.984 10.077 0.928 -0.0423 -1.6972 2.1579 43485TIP3 H287030 6.019 10.213 0.985 -0.6314 0.9815 -3.2627 43486TIP3 OH287031 10.021 8.763 12.383 -0.3118 -0.4902 0.1356 43486TIP3 H187032 9.928 8.770 12.403 -0.3187 -0.1437 -0.0053 43486TIP3 H287033 10.035 8.825 12.311 -0.2336 -1.5095 -0.7520 43487TIP3 OH287034 9.234 0.162 1.467 -0.3290 0.2103 0.4247 43487TIP3 H187035 9.232 0.068 1.449 -0.6048 0.0876 1.0493 43487TIP3 H287036 9.309 0.174 1.525 -0.8905 0.2055 1.1765 43488TIP3 OH287037 0.639 8.672 -0.013 0.3072 0.9418 0.4581 43488TIP3 H187038 0.685 8.596 -0.048 0.2297 0.9273 0.3886 43488TIP3 H287039 0.669 8.678 0.078 1.9367 2.0974 -0.1203 43489TIP3 OH287040 5.143 1.101 7.899 -0.7249 0.1201 -0.6617 43489TIP3 H187041 5.143 1.146 7.814 -1.1520 0.5583 -0.4319 43489TIP3 H287042 5.060 1.125 7.939 -0.5078 -0.0518 -0.0968 43490TIP3 OH287043 7.361 1.697 4.645 -0.3566 0.0937 -0.2141 43490TIP3 H187044 7.393 1.762 4.582 -0.2141 1.0304 0.7784 43490TIP3 H287045 7.406 1.616 4.622 -2.2655 -0.3289 -2.9566 43491TIP3 OH287046 3.051 0.422 1.899 -0.4419 0.2569 -0.0081 43491TIP3 H187047 3.115 0.492 1.915 -1.0594 0.8871 -0.2594 43491TIP3 H287048 3.102 0.353 1.857 0.4010 0.1163 1.1661 43492TIP3 OH287049 7.451 11.044 8.602 -0.4213 -0.3105 -0.0566 43492TIP3 H187050 7.435 11.056 8.695 0.7199 -1.6387 0.3484 43492TIP3 H287051 7.448 10.949 8.589 1.2689 -0.2790 -0.9935 43493TIP3 OH287052 7.600 5.502 0.296 -0.2805 -0.0625 -0.0643 43493TIP3 H187053 7.667 5.568 0.313 -0.9856 0.2657 1.6810 43493TIP3 H287054 7.520 5.538 0.333 -0.5772 -2.0595 1.4507 43494TIP3 OH287055 9.802 4.542 8.908 -0.0868 0.0894 0.1271 43494TIP3 H187056 9.707 4.554 8.903 -0.1844 -0.9467 -0.6954 43494TIP3 H287057 9.817 4.453 8.876 0.8245 -1.1206 3.4922 43495TIP3 OH287058 1.286 4.894 2.287 0.5646 0.5131 -0.3655 43495TIP3 H187059 1.225 4.857 2.224 1.3313 -0.7434 -0.4077 43495TIP3 H287060 1.276 4.989 2.279 -0.0922 0.3460 -1.6185 43496TIP3 OH287061 8.952 4.144 1.852 -0.2187 0.1795 0.0674 43496TIP3 H187062 8.898 4.162 1.929 -0.4699 1.9889 -0.4861 43496TIP3 H287063 8.931 4.214 1.791 -0.0589 -1.2319 -1.6987 43497TIP3 OH287064 5.861 2.047 11.821 0.3527 -1.0339 0.2602 43497TIP3 H187065 5.769 2.033 11.798 0.0455 0.4655 0.4383 43497TIP3 H287066 5.902 2.072 11.738 0.8587 -2.7141 -0.0305 43498TIP3 OH287067 0.847 11.313 12.733 -0.3241 -0.5179 -0.2201 43498TIP3 H187068 0.925 11.293 12.785 0.5146 -1.5075 -1.7565 43498TIP3 H287069 0.880 11.370 12.663 -0.7013 -1.8722 -1.5497 43499TIP3 OH287070 3.122 8.824 0.170 -0.1115 -0.0890 0.0921 43499TIP3 H187071 3.182 8.825 0.095 1.1151 2.5018 0.9640 43499TIP3 H287072 3.071 8.905 0.160 -1.2147 -0.6277 1.1119 43500TIP3 OH287073 5.364 4.672 0.698 0.5592 0.3845 -0.0666 43500TIP3 H187074 5.407 4.587 0.690 -0.0840 0.0198 0.2470 43500TIP3 H287075 5.342 4.680 0.791 1.0603 1.1230 0.0024 43501TIP3 OH287076 6.211 7.226 12.834 -0.4950 -0.3439 1.0079 43501TIP3 H187077 6.232 7.158 12.898 0.5310 -0.4747 0.5503 43501TIP3 H287078 6.142 7.187 12.779 1.3221 -1.7564 -0.3857 43502TIP3 OH287079 2.739 5.427 10.764 0.0955 0.4021 0.2351 43502TIP3 H187080 2.764 5.497 10.824 0.1426 -0.9384 1.8477 43502TIP3 H287081 2.657 5.458 10.724 1.5900 2.6204 -1.3351 43503TIP3 OH287082 3.901 8.016 0.045 0.4477 0.3889 0.0942 43503TIP3 H187083 3.877 7.923 0.053 0.0763 0.4254 -0.5497 43503TIP3 H287084 3.859 8.045 -0.036 0.9529 1.0008 0.0438 43504TIP3 OH287085 2.050 9.521 12.001 0.4213 -0.5575 0.4495 43504TIP3 H187086 1.998 9.441 11.994 -0.3659 0.0198 -0.5475 43504TIP3 H287087 2.080 9.539 11.912 3.4829 -1.5616 1.1458 43505TIP3 OH287088 3.838 9.800 3.124 0.2032 0.2693 0.6131 43505TIP3 H187089 3.770 9.816 3.189 -0.9237 1.8859 -0.8573 43505TIP3 H287090 3.809 9.722 3.077 -0.5837 0.8320 0.1268 43506TIP3 OH287091 2.491 5.168 2.508 -0.1833 0.5864 -0.4535 43506TIP3 H187092 2.553 5.212 2.567 -0.3689 -0.1026 0.2733 43506TIP3 H287093 2.547 5.121 2.446 0.0622 -0.5701 0.6017 43507TIP3 OH287094 1.396 7.699 8.856 -0.0584 -0.2369 -0.0905 43507TIP3 H187095 1.445 7.641 8.797 1.6559 0.0663 0.9702 43507TIP3 H287096 1.353 7.640 8.918 -1.3311 -0.5179 -1.1818 43508TIP3 OH287097 1.803 9.684 8.186 -0.1129 -0.4243 0.0712 43508TIP3 H187098 1.877 9.745 8.178 -1.2951 1.2974 1.4929 43508TIP3 H287099 1.726 9.736 8.161 -1.5092 -0.3931 3.7914 43509TIP3 OH287100 9.624 4.754 12.354 -0.2771 -0.7411 -0.5226 43509TIP3 H187101 9.668 4.839 12.356 2.3231 -1.9090 -2.2607 43509TIP3 H287102 9.547 4.767 12.298 -0.1524 0.5661 -0.4009 43510TIP3 OH287103 6.902 10.203 10.460 0.0346 0.5180 -0.2772 43510TIP3 H187104 6.871 10.290 10.436 2.1658 1.6388 0.7499 43510TIP3 H287105 6.967 10.181 10.394 0.2127 0.1342 0.0187 43511TIP3 OH287106 7.968 8.087 12.159 -0.1272 0.3406 -0.2713 43511TIP3 H187107 7.920 8.151 12.212 -1.4253 -1.0416 0.3135 43511TIP3 H287108 8.054 8.082 12.201 -0.2747 1.1128 0.1556 43512TIP3 OH287109 10.268 8.233 12.473 0.5001 -0.1326 0.5836 43512TIP3 H187110 10.307 8.225 12.561 1.6882 -0.0966 0.0842 43512TIP3 H287111 10.319 8.173 12.419 0.4891 0.6404 -0.3042 43513TIP3 OH287112 11.822 4.684 1.744 0.4006 -0.2779 0.1603 43513TIP3 H187113 11.848 4.773 1.718 0.8565 -0.2142 0.8274 43513TIP3 H287114 11.900 4.646 1.784 0.2148 -0.9955 -0.1438 43514TIP3 OH287115 5.323 2.095 12.977 0.2278 0.1246 0.6841 43514TIP3 H187116 5.290 2.044 12.904 -0.3034 0.9651 0.3252 43514TIP3 H287117 5.390 2.040 13.017 1.0574 -0.0471 -0.8869 43515TIP3 OH287118 2.440 0.698 3.329 0.2722 0.2069 -0.1456 43515TIP3 H187119 2.420 0.748 3.250 -1.8692 -1.5945 -0.8668 43515TIP3 H287120 2.382 0.734 3.396 0.2741 0.1098 -0.0912 43516TIP3 OH287121 5.060 9.082 10.550 -0.3860 -0.3349 -0.0801 43516TIP3 H187122 5.034 9.089 10.642 -0.0307 1.6590 -0.0906 43516TIP3 H287123 5.066 9.172 10.520 1.8053 -0.8568 -1.4199 43517TIP3 OH287124 7.257 5.943 0.438 -0.4033 0.4552 0.4419 43517TIP3 H187125 7.242 6.008 0.370 2.7643 0.0528 -0.8462 43517TIP3 H287126 7.311 5.876 0.395 -1.5745 -1.8824 2.3307 43518TIP3 OH287127 0.803 1.762 0.868 0.1857 0.2470 0.5476 43518TIP3 H187128 0.783 1.846 0.911 -1.2724 0.7439 -0.9877 43518TIP3 H287129 0.882 1.779 0.817 -0.7578 1.0995 -0.7027 43519TIP3 OH287130 3.464 5.390 11.912 0.7130 -0.0973 0.2798 43519TIP3 H187131 3.403 5.328 11.872 1.0158 0.2051 -0.6812 43519TIP3 H287132 3.486 5.450 11.841 0.5138 1.0448 1.1608 43520TIP3 OH287133 10.314 10.388 8.684 -0.0811 -0.0592 -0.6765 43520TIP3 H187134 10.312 10.427 8.597 -0.8264 0.6664 -0.3442 43520TIP3 H287135 10.264 10.307 8.674 -2.9767 1.5325 -0.2569 43521TIP3 OH287136 4.445 2.232 1.494 -0.5431 -0.7744 0.1792 43521TIP3 H187137 4.518 2.294 1.495 -0.5622 -0.7519 0.1595 43521TIP3 H287138 4.441 2.201 1.404 -2.7322 1.7642 -0.7049 43522TIP3 OH287139 2.501 2.942 10.350 0.2660 -0.2271 0.4715 43522TIP3 H187140 2.434 3.007 10.332 0.4347 0.3432 1.8016 43522TIP3 H287141 2.465 2.860 10.314 0.4167 0.6952 -1.9833 43523TIP3 OH287142 7.782 5.232 9.515 -0.2865 -0.3152 0.3159 43523TIP3 H187143 7.714 5.209 9.579 -0.5131 0.3665 0.3238 43523TIP3 H287144 7.767 5.324 9.496 -0.0372 -0.4347 -0.5061 43524TIP3 OH287145 0.761 0.988 9.036 -0.2508 -0.0830 0.6108 43524TIP3 H187146 0.802 0.902 9.048 0.6204 0.1596 -0.5180 43524TIP3 H287147 0.677 0.980 9.083 -0.9035 -2.0789 -0.7335 43525TIP3 OH287148 0.098 11.015 4.138 -0.0498 0.4994 0.2074 43525TIP3 H187149 0.060 11.070 4.069 1.8237 0.1554 -1.1871 43525TIP3 H287150 0.095 11.070 4.217 0.3040 2.0287 -0.7883 43526TIP3 OH287151 5.643 9.985 9.697 0.1101 0.3687 0.3143 43526TIP3 H187152 5.692 9.949 9.771 -0.7320 -0.5657 0.4326 43526TIP3 H287153 5.596 9.910 9.661 -2.0894 1.3937 0.8637 43527TIP3 OH287154 5.310 0.260 9.678 -0.1321 0.5064 -0.0831 43527TIP3 H187155 5.333 0.168 9.670 2.1243 0.8644 1.3852 43527TIP3 H287156 5.392 0.304 9.700 -1.3933 2.6821 0.6633 43528TIP3 OH287157 5.286 3.004 10.129 0.2717 0.6326 -0.0516 43528TIP3 H187158 5.363 2.982 10.181 0.7192 -0.8643 -1.2975 43528TIP3 H287159 5.216 3.015 10.194 0.8937 -0.8269 0.9166 43529TIP3 OH287160 1.866 9.172 9.519 -0.2636 0.1717 -0.7567 43529TIP3 H187161 1.917 9.253 9.513 1.3013 -0.4794 1.8788 43529TIP3 H287162 1.814 9.182 9.599 1.7534 -2.2300 1.0226 43530TIP3 OH287163 6.775 4.686 2.943 -0.3227 0.1462 -0.0482 43530TIP3 H187164 6.865 4.664 2.965 -0.4026 -1.1476 -0.8948 43530TIP3 H287165 6.723 4.618 2.987 -1.1410 2.3130 2.5861 43531TIP3 OH287166 5.279 0.538 2.065 -0.2026 -0.1678 -0.3034 43531TIP3 H187167 5.198 0.589 2.065 -0.2689 -0.2088 -2.2340 43531TIP3 H287168 5.313 0.547 1.976 2.3530 0.5145 0.6267 43532TIP3 OH287169 5.407 8.288 12.950 -0.3363 -0.1567 0.1686 43532TIP3 H187170 5.360 8.358 12.995 -0.3191 0.1312 -0.2496 43532TIP3 H287171 5.378 8.207 12.993 -2.4921 -0.1474 -1.1128 43533TIP3 OH287172 1.321 2.520 8.927 -0.2907 -0.4312 0.1463 43533TIP3 H187173 1.312 2.480 8.841 0.7260 -0.3293 -0.0119 43533TIP3 H287174 1.413 2.542 8.935 -0.5318 0.4014 0.8917 43534TIP3 OH287175 3.961 0.600 10.412 0.2040 0.2469 0.7326 43534TIP3 H187176 3.935 0.692 10.408 2.0275 0.7604 -0.1584 43534TIP3 H287177 3.985 0.585 10.504 -2.0598 0.0187 1.3690 43535TIP3 OH287178 2.211 3.630 12.155 0.1201 -0.1557 -0.2545 43535TIP3 H187179 2.167 3.662 12.234 1.3484 -0.6774 0.6794 43535TIP3 H287180 2.173 3.543 12.140 0.6510 -0.5233 0.4360 43536TIP3 OH287181 2.277 4.784 2.412 -0.0069 -0.4417 -0.6295 43536TIP3 H187182 2.303 4.782 2.320 -0.8189 0.1669 -0.8824 43536TIP3 H287183 2.187 4.752 2.412 -0.4396 0.7325 -0.2087 43537TIP3 OH287184 4.594 9.688 10.721 0.0355 -0.0539 -0.0909 43537TIP3 H187185 4.578 9.698 10.627 0.9870 -0.6335 -0.3226 43537TIP3 H287186 4.682 9.720 10.734 0.2054 -0.7218 0.4654 43538TIP3 OH287187 5.376 11.176 9.219 -0.1116 -0.1214 -0.2438 43538TIP3 H187188 5.435 11.104 9.243 0.4128 0.7548 1.2119 43538TIP3 H287189 5.404 11.200 9.130 1.3709 -0.1100 0.1913 43539TIP3 OH287190 7.244 3.426 2.703 0.4054 -0.5291 -0.3562 43539TIP3 H187191 7.167 3.437 2.760 0.8746 -1.9946 0.6197 43539TIP3 H287192 7.255 3.331 2.695 1.1094 -0.3512 -1.8982 43540TIP3 OH287193 1.193 5.011 2.701 0.4827 -0.0563 -1.3949 43540TIP3 H187194 1.107 5.008 2.659 -2.0192 -0.4352 3.1529 43540TIP3 H287195 1.217 4.919 2.712 1.0469 0.0355 -1.8028 43541TIP3 OH287196 8.247 0.087 10.448 0.0505 0.5328 -0.2504 43541TIP3 H187197 8.243 -0.007 10.465 1.1321 0.4386 -0.4722 43541TIP3 H287198 8.155 0.114 10.445 -0.3092 -0.6569 -0.9474 43542TIP3 OH287199 4.217 8.328 9.061 0.1946 -0.2575 -0.2399 43542TIP3 H187200 4.147 8.268 9.034 1.3255 -1.9051 0.2644 43542TIP3 H287201 4.290 8.308 9.001 0.1863 1.6212 -0.9406 43543TIP3 OH287202 8.866 7.550 10.927 0.3918 -0.4872 0.5428 43543TIP3 H187203 8.870 7.485 10.857 0.9269 -1.3214 1.3272 43543TIP3 H287204 8.957 7.576 10.941 0.1334 0.8990 -0.1642 43544TIP3 OH287205 1.718 3.697 1.772 0.1155 -0.0622 0.6555 43544TIP3 H187206 1.802 3.659 1.746 0.0022 0.3625 -0.3849 43544TIP3 H287207 1.680 3.729 1.690 -0.1933 1.4880 1.3734 43545TIP3 OH287208 6.802 0.697 11.753 -0.2144 0.2704 0.1634 43545TIP3 H187209 6.760 0.735 11.831 0.6137 0.5931 0.4683 43545TIP3 H287210 6.874 0.643 11.789 0.6867 1.0686 -0.3922 43546TIP3 OH287211 6.238 9.805 12.411 0.1285 -0.3468 0.5259 43546TIP3 H187212 6.260 9.873 12.475 0.1035 1.0070 -0.8404 43546TIP3 H287213 6.143 9.813 12.401 0.1114 -0.6655 0.4422 43547TIP3 OH287214 3.990 2.714 9.798 -0.5995 -0.1265 0.1834 43547TIP3 H187215 3.964 2.775 9.729 0.9631 -0.5036 -0.8009 43547TIP3 H287216 3.981 2.627 9.758 -1.4102 -0.4795 1.0857 43548TIP3 OH287217 2.111 2.811 9.523 0.3542 -0.0865 0.6227 43548TIP3 H187218 2.070 2.819 9.609 -1.5123 1.2008 -0.3029 43548TIP3 H287219 2.074 2.731 9.486 1.1559 -0.6396 0.9885 43549TIP3 OH287220 2.580 2.224 2.931 -0.1378 0.4871 -0.0519 43549TIP3 H187221 2.500 2.192 2.888 -0.5289 0.9722 0.3046 43549TIP3 H287222 2.554 2.238 3.022 -0.4410 3.3133 -0.4835 43550TIP3 OH287223 6.175 2.615 3.982 0.0174 0.5171 0.1737 43550TIP3 H187224 6.259 2.572 3.968 0.0986 0.0173 1.9847 43550TIP3 H287225 6.123 2.552 4.031 -0.7249 1.5671 0.7783 43551TIP3 OH287226 1.820 10.038 11.836 0.3187 -0.5142 0.4503 43551TIP3 H187227 1.789 10.118 11.878 -0.7483 -0.5095 -0.3050 43551TIP3 H287228 1.784 9.967 11.890 0.4047 -0.4978 0.5297 43552TIP3 OH287229 11.377 1.494 0.127 -0.4800 -0.5282 -0.1718 43552TIP3 H187230 11.450 1.454 0.173 0.8849 1.6336 -0.3469 43552TIP3 H287231 11.310 1.505 0.194 1.2729 2.0629 1.3055 43553TIP3 OH287232 4.916 0.670 3.205 0.3091 -0.1238 -0.1159 43553TIP3 H187233 4.920 0.757 3.167 3.7406 -0.3310 -0.5231 43553TIP3 H287234 4.931 0.683 3.299 0.1021 -0.2392 -0.0647 43554TIP3 OH287235 4.702 6.837 3.863 -0.0401 -0.2247 0.1280 43554TIP3 H187236 4.788 6.878 3.852 0.2730 -1.0312 -0.5549 43554TIP3 H287237 4.681 6.802 3.776 -0.4968 -1.1114 0.5836 43555TIP3 OH287238 5.041 1.009 3.693 0.5544 0.5603 0.8105 43555TIP3 H187239 5.023 1.025 3.601 0.0056 -1.5420 0.5058 43555TIP3 H287240 5.136 0.997 3.697 0.5222 0.1738 0.4384 43556TIP3 OH287241 3.051 5.113 2.135 0.3606 -0.1196 0.7876 43556TIP3 H187242 2.997 5.190 2.120 0.8414 0.2557 0.9771 43556TIP3 H287243 2.988 5.041 2.145 -0.0616 0.0141 -0.6344 43557TIP3 OH287244 11.914 11.812 3.711 0.9587 0.0320 0.8719 43557TIP3 H187245 11.842 11.867 3.743 -0.5329 -2.9181 3.0384 43557TIP3 H287246 11.873 11.754 3.646 1.8254 -0.4808 0.7685 43558TIP3 OH287247 8.211 5.332 1.131 0.1261 0.3653 0.5589 43558TIP3 H187248 8.235 5.241 1.148 -0.3667 0.3772 1.3911 43558TIP3 H287249 8.280 5.365 1.073 -0.6759 -1.0637 -1.3330 43559TIP3 OH287250 8.581 0.133 8.649 -0.1173 -0.2496 0.2523 43559TIP3 H187251 8.576 0.182 8.567 -0.6881 0.3637 0.6464 43559TIP3 H287252 8.490 0.112 8.670 -0.2120 1.5240 1.8623 43560TIP3 OH287253 4.473 0.717 10.606 0.3910 0.1992 -0.7017 43560TIP3 H187254 4.402 0.725 10.670 -1.1945 -2.0763 -2.0110 43560TIP3 H287255 4.538 0.661 10.650 0.7204 1.0893 -0.0309 43561TIP3 OH287256 3.037 2.591 10.586 -0.5454 0.1298 -0.1686 43561TIP3 H187257 3.047 2.566 10.494 -2.2418 3.8870 -1.5962 43561TIP3 H287258 3.118 2.638 10.608 -0.5897 0.1783 -0.1071 43562TIP3 OH287259 5.547 11.549 9.228 0.1672 0.6805 -0.0153 43562TIP3 H187260 5.595 11.557 9.145 0.2744 0.1950 -0.0035 43562TIP3 H287261 5.459 11.582 9.208 0.1889 0.5509 -0.3246 43563TIP3 OH287262 8.578 0.803 11.968 0.5289 -0.0953 -0.1067 43563TIP3 H187263 8.609 0.877 12.020 2.2424 -1.7472 1.3764 43563TIP3 H287264 8.581 0.834 11.877 -0.0471 2.0324 0.5653 43564TIP3 OH287265 2.653 7.237 11.293 0.3832 -0.4445 0.1644 43564TIP3 H187266 2.568 7.270 11.322 0.4580 -1.9253 2.3012 43564TIP3 H287267 2.639 7.144 11.278 0.9254 -0.1509 -2.6127 43565TIP3 OH287268 11.429 11.402 10.153 0.0631 -0.5446 0.1432 43565TIP3 H187269 11.334 11.419 10.154 -0.0305 -0.6293 -2.2596 43565TIP3 H287270 11.438 11.316 10.195 -1.0971 -1.1672 -0.8330 43566TIP3 OH287271 5.719 1.003 11.139 -0.0910 -0.5387 -0.4210 43566TIP3 H187272 5.655 1.066 11.171 0.2248 0.3482 -1.4892 43566TIP3 H287273 5.668 0.940 11.089 -0.2378 -0.2896 -0.5902 43567TIP3 OH287274 3.474 10.314 12.881 0.3669 -0.5016 0.6611 43567TIP3 H187275 3.436 10.397 12.852 0.7140 -0.1767 1.1218 43567TIP3 H287276 3.427 10.247 12.832 1.5731 0.0622 -1.3866 43568TIP3 OH287277 0.525 2.020 0.739 -0.0165 0.4744 0.7645 43568TIP3 H187278 0.564 2.042 0.655 1.2813 -3.5112 0.0940 43568TIP3 H287279 0.438 1.987 0.718 -0.2927 0.9228 1.1806 43569TIP3 OH287280 6.836 5.388 0.380 0.2937 -0.0560 -0.1996 43569TIP3 H187281 6.795 5.412 0.297 0.2456 -0.1990 -0.2167 43569TIP3 H287282 6.888 5.310 0.360 -2.9932 -2.6905 0.7727 43570TIP3 OH287283 8.380 6.758 11.355 0.5288 -0.1729 0.1330 43570TIP3 H187284 8.297 6.711 11.363 -0.4552 1.2815 -1.0939 43570TIP3 H287285 8.445 6.694 11.385 -0.8168 -2.0244 -0.6425 43571TIP3 OH287286 2.075 5.602 9.010 0.7908 -0.3456 -0.1587 43571TIP3 H187287 2.074 5.698 9.010 -1.2230 -0.3198 0.2438 43571TIP3 H287288 2.078 5.579 8.917 0.3056 0.1264 -0.3005 43572TIP3 OH287289 6.186 11.269 11.841 0.2160 0.2651 -0.3238 43572TIP3 H187290 6.190 11.175 11.858 0.4049 0.3642 0.2036 43572TIP3 H287291 6.184 11.277 11.745 0.9688 -0.2394 -0.3824 43573TIP3 OH287292 5.872 2.390 0.402 0.1195 0.0165 0.3362 43573TIP3 H187293 5.904 2.391 0.492 -0.2315 1.0453 0.4624 43573TIP3 H287294 5.845 2.480 0.385 1.2106 0.0995 -1.1807 43574TIP3 OH287295 3.609 8.336 1.711 -0.1304 -0.0317 -0.4488 43574TIP3 H187296 3.638 8.378 1.792 -2.1209 0.6930 -0.0308 43574TIP3 H287297 3.544 8.272 1.739 -0.0630 -0.5426 -1.4079 43575TIP3 OH287298 5.543 0.818 1.066 0.2358 -0.4577 0.2619 43575TIP3 H187299 5.619 0.863 1.030 -0.5366 0.6010 -0.0913 43575TIP3 H287300 5.521 0.866 1.146 -1.0531 0.3378 -0.5182 43576TIP3 OH287301 3.531 6.590 11.787 -0.1578 0.5458 -0.0854 43576TIP3 H187302 3.514 6.618 11.877 0.2186 -1.9786 0.8596 43576TIP3 H287303 3.622 6.562 11.787 -0.5244 -0.7333 -0.8712 43577TIP3 OH287304 4.898 3.798 12.289 0.1126 0.2738 0.4269 43577TIP3 H187305 4.926 3.707 12.279 0.6675 0.1981 2.2291 43577TIP3 H287306 4.973 3.841 12.331 0.0965 1.7330 -0.9292 43578TIP3 OH287307 1.699 3.390 9.308 -0.0353 -0.2119 0.1535 43578TIP3 H187308 1.669 3.386 9.399 1.4983 0.4158 0.7133 43578TIP3 H287309 1.733 3.303 9.289 -1.7210 -0.7969 -0.3426 43579TIP3 OH287310 6.118 4.594 3.855 -0.2662 0.5977 -0.0737 43579TIP3 H187311 6.120 4.501 3.830 -1.7055 0.3749 0.5302 43579TIP3 H287312 6.204 4.610 3.892 0.3171 -0.2605 -1.0047 43580TIP3 OH287313 10.258 1.854 4.952 0.1893 0.0103 0.4632 43580TIP3 H187314 10.352 1.869 4.959 -0.0700 2.3167 -0.1235 43580TIP3 H287315 10.250 1.761 4.932 2.4298 0.0436 -0.9600 43581TIP3 OH287316 2.585 7.344 2.444 -0.4695 0.2920 -1.0417 43581TIP3 H187317 2.625 7.379 2.523 0.2589 2.0730 -2.1492 43581TIP3 H287318 2.571 7.251 2.464 -0.3148 0.6792 1.1475 43582TIP3 OH287319 11.620 0.168 9.991 0.3487 -0.0988 -0.0101 43582TIP3 H187320 11.611 0.175 10.086 -1.1136 -0.7359 -0.0803 43582TIP3 H287321 11.629 0.259 9.962 -2.1177 0.3954 0.5129 43583TIP3 OH287322 1.597 7.304 2.699 -0.5492 -0.2602 -0.0120 43583TIP3 H187323 1.590 7.384 2.648 -0.3403 -0.3777 -0.2312 43583TIP3 H287324 1.572 7.329 2.788 -4.2378 -0.7590 -0.7745 43584TIP3 OH287325 0.997 6.096 12.345 0.2681 0.3720 0.0369 43584TIP3 H187326 0.938 6.047 12.287 1.6718 -1.3179 -0.0224 43584TIP3 H287327 0.953 6.181 12.357 -0.8181 0.2020 -2.2253 43585TIP3 OH287328 4.608 3.435 7.807 -0.5806 -0.1993 0.0250 43585TIP3 H187329 4.573 3.523 7.793 1.6458 1.0803 1.8560 43585TIP3 H287330 4.640 3.408 7.721 -1.9545 0.4335 -0.7127 43586TIP3 OH287331 3.107 5.227 4.592 -0.5675 0.2313 -0.1498 43586TIP3 H187332 3.036 5.289 4.610 -1.3655 -0.9261 0.8983 43586TIP3 H287333 3.178 5.254 4.649 -1.2688 -0.3700 1.0529 43587TIP3 OH287334 4.319 11.543 0.024 -0.0472 0.0035 -0.6673 43587TIP3 H187335 4.280 11.625 0.056 -0.1256 -0.8823 1.6584 43587TIP3 H287336 4.244 11.487 0.005 -0.0127 -0.8700 1.5444 43588TIP3 OH287337 11.663 4.484 11.198 -0.2767 -0.6038 0.1996 43588TIP3 H187338 11.621 4.507 11.281 -0.4116 0.9296 -0.2542 43588TIP3 H287339 11.756 4.497 11.215 -0.2581 -0.7973 0.2531 43589TIP3 OH287340 8.093 9.247 4.166 0.0590 -0.2547 0.3528 43589TIP3 H187341 8.143 9.279 4.241 0.8661 2.2155 -1.1358 43589TIP3 H287342 8.042 9.323 4.137 0.7969 -0.7215 -2.4031 43590TIP3 OH287343 5.719 2.800 2.442 0.4858 -0.2038 -0.0445 43590TIP3 H187344 5.693 2.780 2.532 0.4837 -0.7181 -0.1536 43590TIP3 H287345 5.641 2.840 2.403 0.8968 1.2413 0.5474 43591TIP3 OH287346 9.778 0.557 8.744 -0.2565 -0.2287 -0.1221 43591TIP3 H187347 9.781 0.539 8.650 -1.7184 0.4416 -0.3326 43591TIP3 H287348 9.830 0.488 8.784 0.6567 -0.3348 -1.4486 43592TIP3 OH287349 8.594 11.476 12.269 0.0182 -0.2016 0.1504 43592TIP3 H187350 8.597 11.403 12.206 0.0485 0.1315 -0.2409 43592TIP3 H287351 8.673 11.464 12.322 -0.2268 -0.7288 0.4087 43593TIP3 OH287352 5.857 7.799 3.314 0.5810 0.1448 0.3972 43593TIP3 H187353 5.939 7.759 3.284 0.4172 -0.2236 0.4383 43593TIP3 H287354 5.882 7.852 3.389 0.9093 0.6496 -0.0613 43594TIP3 OH287355 8.277 5.489 10.774 0.3189 0.0469 0.7179 43594TIP3 H187356 8.257 5.401 10.807 -0.9710 0.7363 1.8432 43594TIP3 H287357 8.218 5.501 10.699 0.3437 0.0450 0.6973 43595TIP3 OH287358 11.435 11.836 9.333 0.0533 0.3358 -0.8939 43595TIP3 H187359 11.492 11.820 9.257 0.2441 0.8715 -0.8708 43595TIP3 H287360 11.457 11.925 9.361 0.7747 -0.2453 0.4770 43596TIP3 OH287361 5.143 9.470 0.509 0.8270 0.9846 -0.0592 43596TIP3 H187362 5.174 9.524 0.436 1.3116 1.3975 0.4456 43596TIP3 H287363 5.222 9.447 0.558 0.7065 -0.6658 -0.5712 43597TIP3 OH287364 10.900 6.493 11.657 -0.4058 0.9799 0.0383 43597TIP3 H187365 10.941 6.442 11.727 -0.0844 0.4925 -0.4923 43597TIP3 H287366 10.808 6.499 11.683 -0.1654 1.3864 0.8332 43598TIP3 OH287367 0.306 7.442 4.577 -0.0430 0.0551 0.0672 43598TIP3 H187368 0.236 7.445 4.511 0.0470 -0.6215 -0.0624 43598TIP3 H287369 0.260 7.424 4.659 -0.0243 -0.3926 -0.0182 43599TIP3 OH287370 9.078 3.460 2.704 0.0247 -0.2688 -0.4585 43599TIP3 H187371 9.027 3.381 2.720 -0.2404 0.1187 0.7019 43599TIP3 H287372 9.166 3.428 2.684 0.1840 -0.8463 1.0395 43600TIP3 OH287373 11.180 8.018 0.554 0.2326 -0.5260 0.0683 43600TIP3 H187374 11.107 8.012 0.493 -0.2970 0.1862 0.6287 43600TIP3 H287375 11.244 7.954 0.521 -0.6763 -1.2320 -0.3579 43601TIP3 OH287376 4.697 9.838 1.299 -0.2660 -0.8428 0.5248 43601TIP3 H187377 4.613 9.802 1.326 -1.5021 1.0655 -0.5922 43601TIP3 H287378 4.678 9.891 1.222 1.6492 1.0665 1.2523 43602TIP3 OH287379 11.802 8.537 9.675 0.2779 0.2122 -0.0435 43602TIP3 H187380 11.858 8.571 9.606 1.4972 -1.8742 -0.1551 43602TIP3 H287381 11.859 8.532 9.752 0.1051 -1.2995 0.0181 43603TIP3 OH287382 7.457 5.087 11.602 0.0668 0.6997 -0.1888 43603TIP3 H187383 7.542 5.052 11.577 -0.6825 -1.7360 0.4322 43603TIP3 H287384 7.461 5.095 11.697 -0.4863 0.2687 -0.1237 43604TIP3 OH287385 11.320 0.914 10.417 0.1694 0.1426 -0.6328 43604TIP3 H187386 11.278 0.993 10.383 0.3793 -0.3571 -2.1184 43604TIP3 H287387 11.291 0.845 10.358 -1.9358 -1.3923 1.9831 43605TIP3 OH287388 1.161 11.249 2.450 -0.0775 0.0629 -0.1732 43605TIP3 H187389 1.243 11.287 2.417 0.2850 0.0752 0.7169 43605TIP3 H287390 1.186 11.164 2.486 0.3442 1.5626 3.5782 43606TIP3 OH287391 5.067 6.908 3.147 0.2845 0.2686 0.3590 43606TIP3 H187392 4.979 6.889 3.179 0.6066 0.5305 1.4473 43606TIP3 H287393 5.074 6.858 3.065 -1.0321 0.6332 -0.0079 43607TIP3 OH287394 0.328 0.101 10.215 -0.5861 0.2499 -0.6015 43607TIP3 H187395 0.317 0.133 10.304 0.8854 -1.4049 0.2419 43607TIP3 H287396 0.346 0.180 10.163 -1.9992 1.2940 0.4224 43608TIP3 OH287397 10.271 10.415 10.191 0.4230 0.0413 0.2510 43608TIP3 H187398 10.200 10.455 10.241 -1.2081 -2.0327 -0.2524 43608TIP3 H287399 10.333 10.486 10.176 -1.9910 2.2067 -0.1057 43609TIP3 OH287400 10.006 5.789 9.917 -0.7611 -0.3246 0.6765 43609TIP3 H187401 9.967 5.873 9.940 -0.8131 -0.3308 0.6106 43609TIP3 H287402 9.935 5.725 9.930 -0.5308 -0.4454 1.3752 43610TIP3 OH287403 11.668 10.688 3.118 0.3379 0.3314 -0.2552 43610TIP3 H187404 11.681 10.620 3.053 0.6700 -0.0186 0.1691 43610TIP3 H287405 11.754 10.730 3.126 0.4005 0.1040 0.2571 43611TIP3 OH287406 6.906 10.212 1.504 -0.0321 -0.0803 -0.0529 43611TIP3 H187407 6.909 10.306 1.521 -0.8123 -0.3252 1.6376 43611TIP3 H287408 6.993 10.191 1.469 0.0975 1.2817 -0.5943 43612TIP3 OH287409 1.563 9.218 5.317 0.1539 0.2623 -0.1086 43612TIP3 H187410 1.494 9.222 5.384 0.4041 -1.1254 0.2660 43612TIP3 H287411 1.602 9.131 5.328 2.2087 1.1256 -0.0621 43613TIP3 OH287412 4.938 1.858 11.777 0.2466 -0.5698 -0.0658 43613TIP3 H187413 4.941 1.762 11.781 -0.0525 -0.6180 -0.9234 43613TIP3 H287414 4.854 1.878 11.736 0.0666 0.0808 0.5958 43614TIP3 OH287415 6.803 1.531 0.589 -0.3197 0.5432 0.2526 43614TIP3 H187416 6.867 1.599 0.612 0.7833 -0.3407 -0.0997 43614TIP3 H287417 6.801 1.532 0.493 0.1753 -0.3425 0.2291 43615TIP3 OH287418 4.212 0.910 4.027 -0.6249 0.2882 -0.2284 43615TIP3 H187419 4.158 0.986 4.005 -1.5163 -0.6173 -1.3409 43615TIP3 H287420 4.203 0.852 3.951 0.7934 -0.5141 0.1841 43616TIP3 OH287421 1.067 9.688 9.064 -0.8743 -0.3989 -0.0769 43616TIP3 H187422 1.136 9.750 9.040 -0.6525 -1.2673 -1.8658 43616TIP3 H287423 1.111 9.624 9.120 -1.6177 2.2045 3.8645 43617TIP3 OH287424 11.332 7.943 9.168 -0.6913 -0.2906 0.4116 43617TIP3 H187425 11.300 7.912 9.253 -1.1099 1.5208 0.9514 43617TIP3 H287426 11.300 8.033 9.161 -0.5798 -0.3509 -1.6344 43618TIP3 OH287427 8.788 0.681 2.851 0.1975 -1.0712 0.7922 43618TIP3 H187428 8.828 0.628 2.920 1.9673 -2.6221 -1.2776 43618TIP3 H287429 8.770 0.619 2.781 -1.1564 0.5094 -0.3270 43619TIP3 OH287430 6.651 9.955 9.607 0.2804 -0.1799 0.4773 43619TIP3 H187431 6.604 9.980 9.528 -2.1646 -3.9469 0.5246 43619TIP3 H287432 6.705 9.880 9.580 -1.3629 -2.1990 2.4247 43620TIP3 OH287433 11.080 3.673 10.446 0.4044 0.2040 0.1927 43620TIP3 H187434 11.111 3.633 10.527 -0.3652 -0.8953 -0.0270 43620TIP3 H287435 11.000 3.624 10.424 -1.0681 2.4337 0.3424 43621TIP3 OH287436 11.083 11.319 4.209 0.1266 -0.0082 -0.2103 43621TIP3 H187437 11.014 11.292 4.149 -0.9630 0.6290 0.7098 43621TIP3 H287438 11.085 11.251 4.276 1.6304 -0.9417 -1.1351 43622TIP3 OH287439 4.251 9.298 3.150 0.3820 -0.0670 0.1900 43622TIP3 H187440 4.170 9.252 3.171 0.0607 0.4708 0.1304 43622TIP3 H287441 4.233 9.389 3.171 0.4020 0.3258 -1.4231 43623TIP3 OH287442 8.388 6.430 11.340 0.1215 -0.0994 -0.5640 43623TIP3 H187443 8.381 6.414 11.434 -0.0786 -0.1890 -0.5926 43623TIP3 H287444 8.325 6.368 11.300 1.0156 -0.8590 -0.8347 43624TIP3 OH287445 7.301 11.819 4.769 0.1886 0.4507 -0.2249 43624TIP3 H187446 7.382 11.781 4.804 1.8325 0.3213 -3.7254 43624TIP3 H287447 7.231 11.772 4.814 2.0722 -1.1730 1.1888 43625TIP3 OH287448 7.061 4.068 1.062 0.5289 0.5234 0.0346 43625TIP3 H187449 6.983 4.021 1.091 0.6006 -0.3471 -1.1154 43625TIP3 H287450 7.132 4.006 1.074 0.8114 0.7661 -0.3602 43626TIP3 OH287451 6.414 7.705 2.212 0.0403 0.0632 0.1930 43626TIP3 H187452 6.475 7.670 2.277 0.2610 -0.0740 -0.0883 43626TIP3 H287453 6.412 7.799 2.230 0.1005 0.0273 0.3964 43627TIP3 OH287454 1.833 11.276 8.397 -0.0103 0.3037 0.3619 43627TIP3 H187455 1.807 11.358 8.354 1.5023 0.9281 0.5724 43627TIP3 H287456 1.926 11.268 8.378 -0.1452 -1.4303 0.2819 43628TIP3 OH287457 1.365 2.448 12.430 0.1086 0.1965 0.3202 43628TIP3 H187458 1.453 2.432 12.465 -0.5529 -0.5245 1.7322 43628TIP3 H287459 1.363 2.398 12.348 0.0089 -2.4756 1.8302 43629TIP3 OH287460 6.919 3.135 4.179 -0.7590 -0.4570 0.2002 43629TIP3 H187461 6.837 3.097 4.210 -0.1577 -0.9183 1.2616 43629TIP3 H287462 6.934 3.210 4.236 -0.1827 -0.6890 0.3642 43630TIP3 OH287463 11.584 9.111 2.611 0.6645 -0.1997 0.2847 43630TIP3 H187464 11.600 9.186 2.669 1.1020 0.2873 -0.4448 43630TIP3 H287465 11.546 9.150 2.532 -0.1315 -0.8767 0.3215 43631TIP3 OH287466 3.479 4.784 2.444 0.3103 -0.1717 0.1168 43631TIP3 H187467 3.401 4.759 2.395 -1.0215 -0.2073 2.1240 43631TIP3 H287468 3.485 4.879 2.433 -0.2746 -0.1108 0.2811 43632TIP3 OH287469 5.711 2.940 1.796 0.1154 -0.1697 -0.2639 43632TIP3 H187470 5.692 2.906 1.883 -0.7315 0.3505 -0.2250 43632TIP3 H287471 5.743 2.865 1.747 -0.7793 -0.7965 0.0919 43633TIP3 OH287472 9.805 8.431 12.271 -0.1543 -1.0556 0.1807 43633TIP3 H187473 9.872 8.456 12.334 -0.1714 -1.1302 0.2279 43633TIP3 H287474 9.740 8.501 12.275 -0.4183 -1.3289 0.6330 43634TIP3 OH287475 10.276 0.741 9.503 -0.5093 -0.1161 0.0583 43634TIP3 H187476 10.363 0.724 9.467 -0.3327 2.5777 -1.0796 43634TIP3 H287477 10.216 0.717 9.432 -0.3482 2.0581 -0.9184 43635TIP3 OH287478 3.177 11.210 10.951 1.3769 0.4136 -0.0302 43635TIP3 H187479 3.212 11.159 10.877 -0.7538 1.0566 -1.6065 43635TIP3 H287480 3.107 11.263 10.912 1.2686 2.0352 2.1852 43636TIP3 OH287481 7.941 3.670 4.297 -0.1265 -0.4833 0.1466 43636TIP3 H187482 8.008 3.620 4.344 -0.5432 -0.4444 0.7934 43636TIP3 H287483 7.942 3.756 4.339 -1.8345 -1.0289 1.4226 43637TIP3 OH287484 4.078 9.945 10.993 0.1311 -0.1075 0.0876 43637TIP3 H187485 4.004 9.926 11.050 -0.4316 2.0782 0.1682 43637TIP3 H287486 4.042 9.936 10.904 -0.5754 1.8982 0.1184 43638TIP3 OH287487 8.771 11.741 4.124 -0.4702 -0.1830 0.4376 43638TIP3 H187488 8.755 11.763 4.032 0.5466 2.0958 0.7184 43638TIP3 H287489 8.804 11.651 4.122 -2.2336 -0.8639 -1.2006 43639TIP3 OH287490 8.695 1.017 3.322 -0.4179 -0.1202 0.3708 43639TIP3 H187491 8.628 1.045 3.260 -0.8113 -0.1100 0.7998 43639TIP3 H287492 8.696 0.921 3.314 1.0541 -0.0192 -1.2277 43640TIP3 OH287493 10.227 3.374 11.547 0.3429 0.7187 0.8188 43640TIP3 H187494 10.187 3.307 11.602 2.0189 -1.0108 0.0680 43640TIP3 H287495 10.254 3.328 11.468 3.0513 1.8448 0.9468 43641TIP3 OH287496 3.364 3.036 4.210 -0.0211 -0.6283 0.0157 43641TIP3 H187497 3.427 3.105 4.232 -0.0002 -0.4438 -0.5985 43641TIP3 H287498 3.280 3.081 4.203 0.0031 -0.6454 -0.4484 43642TIP3 OH287499 7.742 6.032 1.116 0.8778 0.4145 0.2087 43642TIP3 H187500 7.682 6.104 1.136 1.1820 0.9403 -0.7121 43642TIP3 H287501 7.798 6.026 1.193 -0.4251 -0.1755 1.1411 43643TIP3 OH287502 5.851 1.128 8.165 -0.1690 -0.7794 0.2201 43643TIP3 H187503 5.946 1.118 8.156 -0.1439 -3.2722 2.0210 43643TIP3 H287504 5.839 1.214 8.203 1.5229 -0.9462 1.2540 43644TIP3 OH287505 3.480 7.948 0.370 -0.4802 -0.3132 -0.3998 43644TIP3 H187506 3.470 8.031 0.416 -0.1435 0.4347 -1.6003 43644TIP3 H287507 3.557 7.961 0.315 -0.2532 -1.5349 -0.3936 43645TIP3 OH287508 10.063 3.640 11.384 -0.7761 0.5384 -0.8996 43645TIP3 H187509 10.095 3.730 11.377 0.0633 0.3345 0.0878 43645TIP3 H287510 10.139 3.589 11.414 -2.0446 0.1344 2.0564 43646TIP3 OH287511 0.344 4.756 3.786 0.1478 0.2759 0.1272 43646TIP3 H187512 0.394 4.727 3.863 -0.0474 -2.4574 -0.6708 43646TIP3 H287513 0.410 4.772 3.719 0.1085 -1.3178 -0.3132 43647TIP3 OH287514 0.709 8.892 0.476 -0.1037 0.2207 -0.0541 43647TIP3 H187515 0.793 8.847 0.475 -0.2472 -0.0527 -0.3651 43647TIP3 H287516 0.731 8.985 0.479 0.1965 0.1344 0.5663 43648TIP3 OH287517 8.186 6.963 4.425 -0.2612 0.2772 0.2076 43648TIP3 H187518 8.208 6.898 4.492 -0.7182 1.1233 1.2136 43648TIP3 H287519 8.230 7.043 4.454 1.5202 0.1323 -1.7726 43649TIP3 OH287520 10.691 7.080 8.951 0.5005 0.2258 -0.1191 43649TIP3 H187521 10.602 7.066 8.985 0.9987 2.1057 2.2103 43649TIP3 H287522 10.682 7.158 8.896 0.5413 -0.2123 -0.7596 43650TIP3 OH287523 10.191 0.942 2.249 0.4677 -0.4598 0.5966 43650TIP3 H187524 10.255 0.895 2.196 0.8093 -0.9804 1.4425 43650TIP3 H287525 10.158 0.876 2.311 -0.7996 -0.1662 0.2559 43651TIP3 OH287526 1.585 7.562 0.382 0.4179 -0.2998 0.0040 43651TIP3 H187527 1.571 7.472 0.354 2.0074 -0.3958 -0.5622 43651TIP3 H287528 1.645 7.555 0.456 0.4088 0.3007 0.0740 43652TIP3 OH287529 5.937 9.926 4.027 0.7985 -0.2478 0.1579 43652TIP3 H187530 5.917 10.013 4.061 2.2473 0.1730 0.0028 43652TIP3 H287531 6.027 9.910 4.056 0.1928 -2.1532 1.1179 43653TIP3 OH287532 9.040 6.251 1.719 -0.2754 0.1007 0.3789 43653TIP3 H187533 8.980 6.178 1.733 -1.1753 0.7450 -0.0684 43653TIP3 H287534 8.986 6.321 1.683 0.5493 1.0409 0.9098 43654TIP3 OH287535 4.440 7.679 11.510 0.4514 -0.2273 -0.4964 43654TIP3 H187536 4.478 7.730 11.438 -0.3470 2.4196 0.8389 43654TIP3 H287537 4.498 7.695 11.584 -0.2178 -0.7286 0.1513 43655TIP3 OH287538 9.347 4.447 10.518 -0.0440 0.0629 0.6468 43655TIP3 H187539 9.416 4.509 10.493 0.6287 -1.2663 -0.9346 43655TIP3 H287540 9.384 4.361 10.499 -1.8399 -0.7184 0.5484 43656TIP3 OH287541 8.473 2.888 11.360 0.3315 -0.2077 -0.0744 43656TIP3 H187542 8.481 2.982 11.377 -2.0784 0.1829 -0.7497 43656TIP3 H287543 8.563 2.859 11.346 1.2188 1.8284 0.9240 43657TIP3 OH287544 8.492 11.378 11.110 -0.0890 -0.4399 -0.7554 43657TIP3 H187545 8.412 11.354 11.063 0.2414 1.1412 -2.2404 43657TIP3 H287546 8.462 11.435 11.181 -0.5203 -2.2958 0.6562 43658TIP3 OH287547 7.351 4.325 12.284 0.2747 -0.2648 0.1244 43658TIP3 H187548 7.256 4.325 12.297 0.2074 -1.5072 -0.2810 43658TIP3 H287549 7.384 4.386 12.350 -0.8359 0.5971 -0.0699 43659TIP3 OH287550 2.885 8.945 8.518 0.1946 -0.0052 0.2219 43659TIP3 H187551 2.921 8.857 8.532 0.5727 0.3457 1.5360 43659TIP3 H287552 2.961 9.002 8.517 -0.0552 0.3297 -0.5833 43660TIP3 OH287553 7.549 7.310 3.613 -0.0648 -0.2332 0.0072 43660TIP3 H187554 7.548 7.330 3.707 -3.3936 0.2817 -0.0050 43660TIP3 H287555 7.522 7.218 3.609 -1.2388 0.1177 -0.4459 43661TIP3 OH287556 4.844 3.255 0.534 -0.0560 -0.0422 -0.4076 43661TIP3 H187557 4.791 3.275 0.610 -0.1385 1.9702 -0.9252 43661TIP3 H287558 4.929 3.296 0.553 1.0457 -2.3751 -0.0063 43662TIP3 OH287559 6.417 11.265 9.673 -0.6217 0.1991 -0.9840 43662TIP3 H187560 6.323 11.277 9.691 -0.4728 2.4662 -1.4005 43662TIP3 H287561 6.426 11.171 9.654 -3.1108 0.1861 -2.6081 43663TIP3 OH287562 7.414 2.994 11.642 0.3923 0.8413 -0.0038 43663TIP3 H187563 7.446 2.988 11.732 -0.9767 0.3780 0.4673 43663TIP3 H287564 7.327 3.032 11.650 -0.3373 -0.5725 -0.9964 43664TIP3 OH287565 2.778 2.876 11.440 -0.2829 0.0237 -0.0550 43664TIP3 H187566 2.833 2.800 11.458 1.5842 1.3813 0.3507 43664TIP3 H287567 2.703 2.867 11.498 0.9243 -0.4911 1.4891 43665TIP3 OH287568 1.160 2.931 12.052 0.9753 -0.1772 -0.9574 43665TIP3 H187569 1.131 2.849 12.091 1.8152 0.3726 0.9715 43665TIP3 H287570 1.168 2.991 12.126 1.5396 1.3067 -2.1570 43666TIP3 OH287571 8.720 2.644 10.529 0.1760 0.5809 0.4937 43666TIP3 H187572 8.753 2.569 10.579 -0.8186 -0.8215 -0.8450 43666TIP3 H287573 8.798 2.690 10.499 0.8189 -0.0932 1.0935 43667TIP3 OH287574 3.285 2.667 0.831 0.6548 0.3616 -0.5079 43667TIP3 H187575 3.297 2.573 0.844 -1.0512 0.1896 0.0694 43667TIP3 H287576 3.325 2.684 0.745 0.5990 -0.9742 -0.8261 43668TIP3 OH287577 3.473 6.662 13.009 0.4715 -0.5014 0.7480 43668TIP3 H187578 3.520 6.655 12.926 -0.7888 -3.2479 0.1557 43668TIP3 H287579 3.438 6.751 13.010 1.6358 0.0180 -1.0085 43669TIP3 OH287580 11.236 3.977 13.024 0.2377 0.0923 -0.0401 43669TIP3 H187581 11.256 3.890 12.990 -1.1808 -1.7316 3.3114 43669TIP3 H287582 11.301 4.035 12.983 1.7158 -2.6322 -1.8251 43670TIP3 OH287583 0.328 2.976 3.793 -0.2901 0.2547 -0.1382 43670TIP3 H187584 0.319 3.035 3.718 0.6080 1.4365 0.6342 43670TIP3 H287585 0.244 2.930 3.797 -0.1495 -0.2781 -2.1880 43671TIP3 OH287586 0.829 11.413 10.438 -0.0102 0.4128 -0.3424 43671TIP3 H187587 0.802 11.382 10.352 -0.6095 1.4908 -0.5630 43671TIP3 H287588 0.748 11.444 10.479 0.6615 2.5720 -0.5331 43672TIP3 OH287589 8.953 2.340 0.417 -0.4972 -0.4153 0.4254 43672TIP3 H187590 8.968 2.433 0.401 0.4970 -0.6533 -0.1277 43672TIP3 H287591 8.980 2.327 0.508 -0.5502 -0.1872 0.4755 43673TIP3 OH287592 10.465 5.226 2.707 0.2312 0.6147 0.0132 43673TIP3 H187593 10.559 5.239 2.723 0.4691 -0.5383 -0.3928 43673TIP3 H287594 10.453 5.131 2.710 -0.7921 0.7130 -0.6766 43674TIP3 OH287595 10.732 5.296 11.619 -0.4544 0.3557 0.5048 43674TIP3 H187596 10.763 5.370 11.672 -0.1558 -1.0778 2.4432 43674TIP3 H287597 10.801 5.230 11.627 -1.2079 -0.5520 -0.2784 43675TIP3 OH287598 9.215 7.694 8.613 -0.4337 -0.3237 -0.0930 43675TIP3 H187599 9.133 7.651 8.589 -0.2394 -1.1473 0.6588 43675TIP3 H287600 9.257 7.714 8.529 -2.1426 1.6500 -0.5503 43676TIP3 OH287601 4.742 10.819 2.095 -0.6147 0.2021 0.1068 43676TIP3 H187602 4.717 10.903 2.057 -0.1266 0.0705 -0.5261 43676TIP3 H287603 4.734 10.831 2.189 -0.4182 0.9968 0.0246 43677TIP3 OH287604 4.661 10.025 9.059 -0.2704 0.0624 0.0242 43677TIP3 H187605 4.696 10.114 9.069 -0.8268 0.2143 0.6845 43677TIP3 H287606 4.661 10.010 8.964 -2.3453 1.6839 -0.3121 43678TIP3 OH287607 3.093 9.805 10.846 0.5606 0.5539 0.0676 43678TIP3 H187608 3.064 9.769 10.930 -0.1634 0.9913 0.0155 43678TIP3 H287609 3.051 9.891 10.841 0.6589 0.5635 -0.7018 43679TIP3 OH287610 10.175 0.030 11.822 0.0669 0.3032 0.5368 43679TIP3 H187611 10.248 0.052 11.763 -0.9476 -0.3460 -1.0133 43679TIP3 H287612 10.217 0.013 11.906 1.5272 1.6665 0.1414 43680TIP3 OH287613 4.850 7.056 12.070 0.2055 -0.6090 0.5368 43680TIP3 H187614 4.760 7.043 12.039 0.3410 -0.0857 -0.1044 43680TIP3 H287615 4.901 6.990 12.022 0.6904 1.2927 -1.7457 43681TIP3 OH287616 0.943 1.978 9.459 0.1517 -0.2981 0.6467 43681TIP3 H187617 0.852 1.956 9.479 -0.3146 0.1518 -0.8327 43681TIP3 H287618 0.959 1.935 9.374 -0.1396 3.1728 -1.3480 43682TIP3 OH287619 4.260 1.741 3.793 0.6370 0.5748 0.5449 43682TIP3 H187620 4.193 1.803 3.765 -0.0831 -0.1835 0.5324 43682TIP3 H287621 4.337 1.762 3.740 0.4079 1.4555 0.5572 43683TIP3 OH287622 2.276 8.724 0.681 0.1245 -0.4300 -0.2825 43683TIP3 H187623 2.314 8.809 0.703 0.5685 -0.2696 -1.5685 43683TIP3 H287624 2.345 8.660 0.700 -0.5543 -0.6576 1.6602 43684TIP3 OH287625 3.601 1.807 10.154 0.5369 -0.5488 0.4579 43684TIP3 H187626 3.637 1.864 10.087 1.4405 -2.2213 -0.5455 43684TIP3 H287627 3.508 1.829 10.157 1.1660 2.4133 1.6365 43685TIP3 OH287628 8.703 2.725 11.328 -0.3367 0.3075 -0.2536 43685TIP3 H187629 8.632 2.675 11.367 0.2267 0.3540 0.8568 43685TIP3 H287630 8.710 2.691 11.239 -2.1933 0.7757 -0.6312 43686TIP3 OH287631 10.842 9.973 12.138 -0.0774 0.4255 -0.1914 43686TIP3 H187632 10.782 10.012 12.074 0.6245 2.3344 0.2450 43686TIP3 H287633 10.785 9.934 12.204 -0.8079 -0.4005 -1.2830 43687TIP3 OH287634 2.743 9.115 8.769 -0.4773 0.1054 0.2274 43687TIP3 H187635 2.804 9.043 8.756 0.8653 1.0635 1.0012 43687TIP3 H287636 2.705 9.131 8.683 1.5807 0.5514 -0.6391 43688TIP3 OH287637 11.528 9.020 2.047 0.3712 -0.0632 0.4043 43688TIP3 H187638 11.543 9.057 1.960 -3.4600 2.2726 0.5069 43688TIP3 H287639 11.491 8.933 2.031 3.8656 -1.6420 -0.0001 43689TIP3 OH287640 5.365 0.204 4.601 -0.2399 -0.5391 0.1436 43689TIP3 H187641 5.292 0.248 4.643 0.6008 1.1736 -0.1012 43689TIP3 H287642 5.382 0.127 4.655 -0.2734 0.6794 1.9500 43690TIP3 OH287643 4.924 9.325 2.720 0.7565 0.2763 0.2026 43690TIP3 H187644 4.920 9.387 2.793 1.8733 -0.7431 1.1623 43690TIP3 H287645 4.853 9.263 2.738 0.5264 0.4689 -0.0200 43691TIP3 OH287646 3.485 11.560 2.834 -0.1281 0.2548 0.0779 43691TIP3 H187647 3.483 11.523 2.745 -0.0716 1.2306 -0.3432 43691TIP3 H287648 3.495 11.654 2.820 0.2272 0.3818 1.1358 43692TIP3 OH287649 11.654 2.644 10.021 -0.4214 -0.0429 -0.0593 43692TIP3 H187650 11.558 2.640 10.030 -0.7366 0.1207 -2.6013 43692TIP3 H287651 11.686 2.641 10.111 -2.8587 1.6554 1.0019 43693TIP3 OH287652 4.027 9.684 1.851 -0.1666 -0.4374 0.0869 43693TIP3 H187653 4.100 9.655 1.797 0.4710 -1.1662 1.2963 43693TIP3 H287654 4.058 9.765 1.893 0.6170 -1.5921 1.8519 43694TIP3 OH287655 0.458 6.094 0.210 0.9363 -0.2641 0.2289 43694TIP3 H187656 0.491 6.138 0.131 -0.6927 0.3559 -0.1506 43694TIP3 H287657 0.508 6.013 0.215 1.5825 0.0288 -1.0450 43695TIP3 OH287658 2.881 9.410 2.114 -0.2987 0.0341 -0.5467 43695TIP3 H187659 2.873 9.334 2.057 -2.3755 1.3945 -2.2248 43695TIP3 H287660 2.827 9.389 2.190 -1.3108 0.0055 -1.2566 43696TIP3 OH287661 10.149 10.915 12.067 0.1041 0.1916 0.1182 43696TIP3 H187662 10.118 10.840 12.016 -1.6738 1.2800 -0.4781 43696TIP3 H287663 10.079 10.932 12.130 0.8555 0.8499 0.7913 43697TIP3 OH287664 3.619 2.565 1.705 -0.1153 0.1869 0.2448 43697TIP3 H187665 3.553 2.526 1.648 -0.0056 0.4838 -0.0923 43697TIP3 H287666 3.589 2.546 1.794 0.1152 -0.9559 0.0921 43698TIP3 OH287667 8.044 0.436 2.350 -0.1011 0.9053 0.0002 43698TIP3 H187668 7.993 0.378 2.294 0.2428 1.0616 -0.4858 43698TIP3 H287669 8.093 0.492 2.289 -0.4047 1.6880 0.4526 43699TIP3 OH287670 6.965 6.672 12.621 0.0241 -0.7661 -0.2867 43699TIP3 H187671 6.915 6.618 12.683 -0.4926 1.0640 0.9670 43699TIP3 H287672 6.945 6.762 12.646 -0.4179 0.0802 -3.3143 43700TIP3 OH287673 0.553 5.757 2.531 -0.0225 0.3634 0.8569 43700TIP3 H187674 0.644 5.766 2.501 -0.5865 0.7147 -0.8735 43700TIP3 H287675 0.536 5.663 2.526 0.4813 0.1924 2.0055 43701TIP3 OH287676 5.716 8.772 0.565 0.5938 -0.5071 -0.2790 43701TIP3 H187677 5.695 8.846 0.623 2.9666 -0.1587 0.2138 43701TIP3 H287678 5.630 8.737 0.541 -0.5644 1.3626 0.8096 43702TIP3 OH287679 3.026 3.759 0.323 0.3545 -0.0216 0.1560 43702TIP3 H187680 3.027 3.667 0.348 0.3652 -0.2436 -0.6328 43702TIP3 H287681 2.934 3.780 0.309 0.3836 -0.0078 -0.0142 43703TIP3 OH287682 5.671 7.036 0.131 -0.3640 -0.3982 0.5033 43703TIP3 H187683 5.706 7.018 0.218 -1.9538 0.4285 1.3571 43703TIP3 H287684 5.690 7.128 0.116 -1.2196 -0.2013 0.5513 43704TIP3 OH287685 5.845 1.623 8.386 -0.1077 0.1352 -0.3437 43704TIP3 H187686 5.855 1.692 8.320 0.3396 0.7894 0.3878 43704TIP3 H287687 5.881 1.545 8.344 0.2567 0.5591 -0.8397 43705TIP3 OH287688 1.952 2.600 4.164 -0.0932 0.5294 0.5777 43705TIP3 H187689 1.858 2.597 4.146 -0.5060 1.2096 2.4079 43705TIP3 H287690 1.993 2.582 4.079 -1.8366 -4.4028 0.4275 43706TIP3 OH287691 2.400 3.244 8.329 -0.0478 0.1127 0.2303 43706TIP3 H187692 2.398 3.327 8.282 1.5939 -0.4867 -0.9885 43706TIP3 H287693 2.360 3.181 8.269 2.5067 -0.7601 -0.7253 43707TIP3 OH287694 8.994 3.728 7.976 0.7669 -0.2075 0.4991 43707TIP3 H187695 8.914 3.744 8.026 0.2032 -0.1454 -0.4155 43707TIP3 H287696 8.977 3.647 7.928 0.8568 0.3404 -0.4828 43708TIP3 OH287697 8.954 10.860 2.751 -0.0691 -0.1852 -0.2125 43708TIP3 H187698 9.043 10.843 2.719 0.0682 -0.3032 0.2170 43708TIP3 H287699 8.899 10.856 2.673 0.1451 -1.2843 -0.3278 43709TIP3 OH287700 7.979 8.371 1.074 -0.3081 0.6254 0.2266 43709TIP3 H187701 8.073 8.377 1.061 -0.5868 3.0890 -1.5715 43709TIP3 H287702 7.965 8.393 1.166 0.8754 0.1040 0.5389 43710TIP3 OH287703 8.988 7.211 2.095 -0.0267 0.6625 -0.1364 43710TIP3 H187704 8.987 7.302 2.125 1.3229 0.8195 -0.5139 43710TIP3 H287705 9.063 7.172 2.138 -2.0875 -1.0881 2.1796 43711TIP3 OH287706 4.134 10.621 10.770 0.2693 -0.5164 0.3038 43711TIP3 H187707 4.043 10.595 10.786 -0.1929 1.0938 0.4243 43711TIP3 H287708 4.134 10.716 10.779 1.0969 0.0651 -3.8810 43712TIP3 OH287709 7.485 8.438 9.216 -0.3007 0.4542 0.0939 43712TIP3 H187710 7.528 8.352 9.207 -0.5853 0.4336 -1.1755 43712TIP3 H287711 7.420 8.440 9.146 -0.3789 1.6745 0.1845 43713TIP3 OH287712 0.723 4.828 0.253 0.0469 -0.1442 0.1324 43713TIP3 H187713 0.744 4.790 0.339 -2.3050 -0.2183 0.7440 43713TIP3 H287714 0.716 4.922 0.270 -0.0284 -0.1168 -0.0520 43714TIP3 OH287715 8.907 7.123 12.403 -0.2194 -0.6793 -0.4716 43714TIP3 H187716 8.980 7.078 12.360 -0.4038 -1.9033 0.4366 43714TIP3 H287717 8.877 7.061 12.469 -1.8340 -0.0347 -0.5564 43715TIP3 OH287718 4.277 5.609 10.557 -0.2966 -0.2064 0.2518 43715TIP3 H187719 4.369 5.615 10.584 0.2706 1.4067 -1.7869 43715TIP3 H287720 4.241 5.695 10.574 -0.4177 0.2948 -2.1207 43716TIP3 OH287721 4.020 3.990 0.262 0.4603 0.4044 -0.1821 43716TIP3 H187722 3.985 3.963 0.347 1.2408 1.0909 0.3736 43716TIP3 H287723 4.083 3.921 0.239 1.3843 0.9633 0.5514 43717TIP3 OH287724 8.968 11.632 10.656 0.4753 -0.5532 -0.2284 43717TIP3 H187725 8.987 11.541 10.678 0.2772 -0.6391 -0.4171 43717TIP3 H287726 8.879 11.630 10.622 0.7944 -0.4223 -1.0957 43718TIP3 OH287727 10.969 2.247 0.396 -0.2669 0.5742 -0.0908 43718TIP3 H187728 10.999 2.337 0.384 -0.7797 0.6159 -1.1901 43718TIP3 H287729 10.944 2.218 0.308 -1.7563 -0.0519 0.4991 43719TIP3 OH287730 5.256 9.790 1.434 -0.0179 0.2395 -0.3277 43719TIP3 H187731 5.222 9.863 1.383 2.4338 1.6242 -0.1256 43719TIP3 H287732 5.242 9.816 1.525 4.0334 2.3464 -0.0906 43720TIP3 OH287733 2.017 1.123 10.199 -0.3830 0.4428 -0.4834 43720TIP3 H187734 2.083 1.180 10.239 -1.0903 0.8096 0.1837 43720TIP3 H287735 2.058 1.036 10.197 -0.4279 0.3386 1.3618 43721TIP3 OH287736 11.884 2.051 10.912 -0.2224 0.2184 -0.0731 43721TIP3 H187737 11.807 2.067 10.967 -0.1719 0.5448 -0.0927 43721TIP3 H287738 11.880 2.121 10.846 -0.5323 -0.4276 -0.7565 43722TIP3 OH287739 11.803 6.841 1.261 -0.2516 0.7451 0.2711 43722TIP3 H187740 11.791 6.869 1.171 0.9360 0.4536 0.0027 43722TIP3 H287741 11.880 6.783 1.258 -2.1406 -1.9741 0.9034 43723TIP3 OH287742 5.384 6.653 0.018 0.2472 -0.7703 -0.1969 43723TIP3 H187743 5.364 6.563 0.045 0.6291 0.2089 4.1819 43723TIP3 H287744 5.306 6.681 -0.030 -1.5558 -2.3410 1.5847 43724TIP3 OH287745 10.381 8.900 8.946 0.2601 -0.2891 0.0269 43724TIP3 H187746 10.380 8.850 9.028 1.8190 0.7858 0.7586 43724TIP3 H287747 10.465 8.879 8.906 0.6322 1.1593 -0.0022 43725TIP3 OH287748 9.213 1.961 2.018 0.4188 0.2866 0.1644 43725TIP3 H187749 9.202 1.868 2.039 -0.5652 -0.1927 -2.2111 43725TIP3 H287750 9.296 1.965 1.972 -0.9276 0.0004 -2.4433 43726TIP3 OH287751 5.125 2.294 10.052 0.3771 0.0441 -0.7697 43726TIP3 H187752 5.201 2.310 10.108 -0.9160 1.7223 0.6478 43726TIP3 H287753 5.061 2.254 10.110 0.9486 -3.9855 -2.5578 43727TIP3 OH287754 5.290 3.593 1.748 0.4422 -0.2619 0.2849 43727TIP3 H187755 5.232 3.669 1.745 0.4987 -0.2475 -0.9094 43727TIP3 H287756 5.378 3.631 1.749 0.4621 -0.3088 0.3239 43728TIP3 OH287757 8.385 4.020 3.750 0.4322 -0.1163 -0.4181 43728TIP3 H187758 8.453 4.015 3.818 0.6322 0.7872 -0.5451 43728TIP3 H287759 8.421 3.971 3.676 1.7681 1.8468 -1.1554 43729TIP3 OH287760 11.339 0.569 3.941 -0.1054 0.1540 0.3874 43729TIP3 H187761 11.419 0.517 3.954 0.2834 -0.3408 -3.0886 43729TIP3 H287762 11.362 0.656 3.972 2.0358 0.1682 -1.0058 43730TIP3 OH287763 1.206 11.213 11.684 0.2373 -0.3666 -0.4791 43730TIP3 H187764 1.226 11.224 11.591 0.7222 -1.0451 -0.4596 43730TIP3 H287765 1.136 11.276 11.701 0.9734 0.6057 -1.0199 43731TIP3 OH287766 10.776 9.331 0.501 0.0015 0.2549 -0.0243 43731TIP3 H187767 10.703 9.310 0.558 0.1744 0.1418 0.1554 43731TIP3 H287768 10.771 9.266 0.431 0.0767 0.0943 0.1194 43732TIP3 OH287769 2.708 5.919 4.330 0.2128 0.2221 -0.2086 43732TIP3 H187770 2.618 5.894 4.309 -0.4306 1.0988 1.3164 43732TIP3 H287771 2.700 5.972 4.409 1.9642 1.3458 -0.7218 43733TIP3 OH287772 4.068 3.868 3.159 0.4548 -0.3207 0.0319 43733TIP3 H187773 4.037 3.792 3.109 0.7942 -0.1643 -0.4250 43733TIP3 H287774 4.010 3.872 3.235 -2.9009 1.9547 -2.3907 43734TIP3 OH287775 5.161 1.523 9.801 0.7534 0.4168 -0.1201 43734TIP3 H187776 5.106 1.460 9.755 -1.7925 2.1766 0.2545 43734TIP3 H287777 5.152 1.501 9.893 1.8175 -0.0962 -0.1256 43735TIP3 OH287778 3.099 7.997 11.953 -0.2187 0.0322 -0.2250 43735TIP3 H187779 3.093 7.943 12.032 1.6110 -0.3718 -0.3058 43735TIP3 H287780 3.168 7.955 11.901 0.2469 1.6209 -0.9504 43736TIP3 OH287781 7.788 4.251 3.565 0.4436 -0.3500 0.2979 43736TIP3 H187782 7.787 4.261 3.470 -1.4119 4.4124 0.5077 43736TIP3 H287783 7.880 4.251 3.589 1.0195 -3.3282 -1.4379 43737TIP3 OH287784 7.021 11.503 8.896 0.3422 -0.1392 0.0990 43737TIP3 H187785 7.041 11.416 8.860 0.5665 0.8833 -2.4815 43737TIP3 H287786 7.106 11.547 8.900 0.0137 0.5422 -0.3181 43738TIP3 OH287787 8.183 8.310 9.975 -0.5417 0.1394 -0.3882 43738TIP3 H187788 8.235 8.377 10.019 1.2973 -0.4993 -1.5206 43738TIP3 H287789 8.094 8.324 10.009 -0.6161 4.1954 -1.7201 43739TIP3 OH287790 5.390 11.656 4.033 -0.5412 -0.3751 -0.5113 43739TIP3 H187791 5.356 11.587 3.975 -1.6249 -0.5174 0.2653 43739TIP3 H287792 5.317 11.676 4.091 0.2700 0.3461 0.2779 43740TIP3 OH287793 6.989 9.969 1.262 0.2982 0.9481 0.0714 43740TIP3 H187794 7.072 9.928 1.287 1.3245 1.7758 -1.7667 43740TIP3 H287795 7.002 9.997 1.172 -1.2511 2.9754 0.3872 43741TIP3 OH287796 2.001 8.386 3.399 0.3078 0.0256 0.4853 43741TIP3 H187797 1.941 8.390 3.474 -0.3182 0.9708 -0.0566 43741TIP3 H287798 1.956 8.329 3.337 1.1097 -1.2703 1.0485 43742TIP3 OH287799 4.269 9.593 3.165 -0.6345 -0.0220 0.3598 43742TIP3 H187800 4.257 9.672 3.112 0.1355 0.0885 0.3379 43742TIP3 H287801 4.192 9.590 3.222 -0.1300 1.3705 1.1532 43743TIP3 OH287802 1.762 9.696 8.931 -0.1401 0.6098 0.2932 43743TIP3 H187803 1.819 9.724 9.002 0.5734 -0.6980 0.2604 43743TIP3 H287804 1.757 9.772 8.872 -0.8868 1.7691 1.7876 43744TIP3 OH287805 5.309 2.021 9.580 -0.0472 -0.5348 -0.0293 43744TIP3 H187806 5.225 1.980 9.558 -0.6776 -0.0648 1.3777 43744TIP3 H287807 5.342 1.971 9.654 0.2568 0.1157 0.2872 43745TIP3 OH287808 6.019 9.610 3.646 0.7577 -0.5360 0.1389 43745TIP3 H187809 5.949 9.608 3.712 0.4507 3.5272 0.1684 43745TIP3 H287810 5.975 9.589 3.564 -0.3912 1.0691 0.2987 43746TIP3 OH287811 1.077 11.854 3.139 -0.2173 0.1490 0.1329 43746TIP3 H187812 1.111 11.766 3.124 0.8699 0.5181 0.3107 43746TIP3 H287813 1.007 11.865 3.075 0.2856 -0.4928 -0.5376 43747TIP3 OH287814 4.539 0.718 3.444 0.1621 -0.9623 0.4057 43747TIP3 H187815 4.608 0.745 3.504 3.1964 -3.2673 -1.7091 43747TIP3 H287816 4.520 0.628 3.469 -1.2781 -0.7256 0.2237 43748TIP3 OH287817 10.064 3.269 4.202 -0.1165 0.3763 -0.2309 43748TIP3 H187818 10.090 3.225 4.120 1.0915 -0.6571 0.6531 43748TIP3 H287819 10.147 3.294 4.242 -0.7546 2.2933 -0.0430 43749TIP3 OH287820 6.411 1.443 11.763 -0.0915 -0.0852 0.3300 43749TIP3 H187821 6.437 1.534 11.782 0.8053 -0.4503 0.9369 43749TIP3 H287822 6.394 1.405 11.848 -1.8088 -0.1274 -0.0074 43750TIP3 OH287823 1.253 11.644 10.207 -0.2663 0.5303 0.2635 43750TIP3 H187824 1.163 11.662 10.237 0.0507 2.8100 0.0579 43750TIP3 H287825 1.290 11.589 10.275 -1.7233 -0.2044 0.5088 43751TIP3 OH287826 0.876 8.084 9.007 0.2431 0.5252 0.0697 43751TIP3 H187827 0.962 8.115 9.035 0.4174 -1.0224 1.4128 43751TIP3 H287828 0.895 8.020 8.939 0.2487 -0.4435 0.9533 43752TIP3 OH287829 7.389 2.813 0.905 -0.0477 0.3643 -0.1642 43752TIP3 H187830 7.368 2.904 0.885 1.8961 1.1262 0.9809 43752TIP3 H287831 7.440 2.817 0.986 1.9024 -1.5266 -1.1914 43753TIP3 OH287832 9.031 3.751 3.476 0.5320 -0.3920 0.8409 43753TIP3 H187833 8.946 3.795 3.469 2.0329 2.9218 1.7532 43753TIP3 H287834 9.046 3.714 3.389 -0.4090 1.8926 -0.3803 43754TIP3 OH287835 2.095 11.199 9.272 -0.1849 0.0702 -0.0018 43754TIP3 H187836 2.068 11.289 9.258 -0.1707 0.4920 2.3190 43754TIP3 H287837 2.015 11.148 9.261 -0.3453 0.4399 -0.5877 43755TIP3 OH287838 7.575 5.001 0.063 -0.5659 0.2994 0.5731 43755TIP3 H187839 7.537 4.971 -0.020 -0.7616 2.1273 -0.0479 43755TIP3 H287840 7.670 5.000 0.047 -0.3962 -2.1436 1.3713 43756TIP3 OH287841 0.920 5.320 12.315 -0.1943 -0.0498 0.2171 43756TIP3 H187842 0.912 5.395 12.374 1.8158 1.7403 -1.5796 43756TIP3 H287843 1.010 5.290 12.327 -1.2906 -3.1669 1.8296 43757TIP3 OH287844 6.734 9.094 11.334 0.0998 -0.9165 -0.3876 43757TIP3 H187845 6.794 9.026 11.364 2.0859 0.7942 -0.2517 43757TIP3 H287846 6.652 9.075 11.380 1.3417 -1.7513 1.6426 43758TIP3 OH287847 0.222 10.952 3.287 -0.4720 0.2496 0.9147 43758TIP3 H187848 0.286 10.923 3.222 -0.3054 1.7219 0.3859 43758TIP3 H287849 0.237 10.896 3.363 -0.1690 -1.0013 -0.0403 43759TIP3 OH287850 4.482 4.910 2.926 0.0068 0.1924 0.3185 43759TIP3 H187851 4.479 4.821 2.891 2.4355 0.6661 -1.3246 43759TIP3 H287852 4.431 4.962 2.864 -0.7081 0.0767 0.8105 43760TIP3 OH287853 11.167 9.692 1.617 -0.3358 -0.1614 0.0786 43760TIP3 H187854 11.229 9.765 1.620 0.1724 -0.3991 -2.2628 43760TIP3 H287855 11.082 9.732 1.636 0.3311 0.3907 2.1464 43761TIP3 OH287856 9.909 11.734 10.889 -0.1778 -0.3855 0.1637 43761TIP3 H187857 9.907 11.728 10.985 -1.3091 -1.2345 0.1084 43761TIP3 H287858 9.996 11.769 10.869 -0.7697 2.1120 1.5858 43762TIP3 OH287859 1.533 11.473 1.077 0.6388 0.3023 0.1355 43762TIP3 H187860 1.597 11.490 1.008 -0.1315 -0.2025 -0.7375 43762TIP3 H287861 1.584 11.444 1.152 1.3531 -1.4716 -0.9808 43763TIP3 OH287862 1.478 9.167 12.310 -0.5835 0.1814 -0.0238 43763TIP3 H187863 1.521 9.117 12.380 1.4003 -0.3232 -1.5000 43763TIP3 H287864 1.433 9.100 12.258 1.4273 -0.0851 -1.5540 43764TIP3 OH287865 9.229 9.802 3.094 -0.9001 0.5908 -0.1595 43764TIP3 H187866 9.227 9.821 3.188 -0.0577 1.5515 -0.3069 43764TIP3 H287867 9.216 9.888 3.052 1.9715 0.7934 -0.8772 43765TIP3 OH287868 0.374 6.207 11.190 -0.2701 -0.1420 0.6970 43765TIP3 H187869 0.429 6.264 11.136 -0.5684 -0.7797 -0.3023 43765TIP3 H287870 0.418 6.204 11.275 0.7706 0.0475 0.1795 43766TIP3 OH287871 9.343 11.495 1.101 -0.3094 0.0562 0.4625 43766TIP3 H187872 9.385 11.416 1.069 -0.7997 -0.7279 1.6752 43766TIP3 H287873 9.250 11.483 1.080 0.0017 1.9028 -2.4635 43767TIP3 OH287874 3.688 8.151 0.559 -0.7221 0.6963 0.4961 43767TIP3 H187875 3.750 8.185 0.623 -0.8470 -0.6237 1.3530 43767TIP3 H287876 3.723 8.178 0.474 1.6484 -0.8953 0.8637 43768TIP3 OH287877 3.850 0.739 7.949 -0.0188 0.3620 0.2105 43768TIP3 H187878 3.882 0.804 7.885 -0.8882 -0.6325 -1.2952 43768TIP3 H287879 3.823 0.791 8.025 0.2078 1.6749 -0.5766 43769TIP3 OH287880 3.526 0.454 0.213 -0.2125 0.0551 0.2844 43769TIP3 H187881 3.464 0.521 0.185 0.0543 -0.2683 -1.1595 43769TIP3 H287882 3.606 0.502 0.233 -0.7356 0.4146 1.6494 43770TIP3 OH287883 2.118 7.394 12.606 0.1528 -0.2231 -0.3852 43770TIP3 H187884 2.202 7.435 12.586 -0.2013 0.7826 0.1479 43770TIP3 H287885 2.141 7.304 12.631 1.0975 0.1163 -0.0004 43771TIP3 OH287886 3.784 1.151 8.593 -0.2606 -0.2594 0.4294 43771TIP3 H187887 3.798 1.197 8.511 -0.3100 2.9947 2.0874 43771TIP3 H287888 3.697 1.111 8.584 0.4484 -1.4473 -1.6502 43772TIP3 OH287889 4.321 6.016 10.287 -0.3117 0.0408 -0.4362 43772TIP3 H187890 4.353 6.021 10.197 -1.0794 -1.2532 -0.8034 43772TIP3 H287891 4.229 5.991 10.279 -0.1971 -0.8623 0.7081 43773TIP3 OH287892 1.019 11.573 10.822 -0.1914 -0.0775 0.5277 43773TIP3 H187893 1.034 11.515 10.897 -0.0707 0.6088 1.0384 43773TIP3 H287894 1.018 11.661 10.859 0.9236 0.3631 -0.4303 43774TIP3 OH287895 2.175 10.732 0.147 0.0728 0.2220 0.3937 43774TIP3 H187896 2.117 10.670 0.103 -0.6069 1.4711 -0.5617 43774TIP3 H287897 2.241 10.678 0.191 0.8401 -1.1574 -2.2165 43775TIP3 OH287898 11.466 11.052 11.159 -0.0225 0.1409 0.0801 43775TIP3 H187899 11.419 11.004 11.227 -1.6586 0.1386 -0.9917 43775TIP3 H287900 11.436 11.143 11.168 -2.7943 -0.3657 -2.5507 43776TIP3 OH287901 2.223 10.424 8.689 -0.8666 0.0914 0.1196 43776TIP3 H187902 2.208 10.386 8.602 0.6287 -0.6622 0.1540 43776TIP3 H287903 2.295 10.486 8.676 0.9042 -1.6376 1.1643 43777TIP3 OH287904 3.466 9.300 7.977 -0.6576 0.1106 -0.0025 43777TIP3 H187905 3.526 9.235 8.015 -1.1646 -1.2696 -1.4560 43777TIP3 H287906 3.380 9.275 8.012 -0.6586 0.9760 0.6469 43778TIP3 OH287907 7.097 4.499 3.843 0.1016 0.2578 -0.2301 43778TIP3 H187908 7.142 4.462 3.767 -0.1816 -0.1456 -0.2023 43778TIP3 H287909 7.105 4.432 3.911 1.6604 1.2170 0.5882 43779TIP3 OH287910 6.369 5.568 4.555 0.7671 0.3731 -0.1444 43779TIP3 H187911 6.411 5.637 4.504 0.8968 0.0435 -0.4861 43779TIP3 H287912 6.275 5.584 4.545 0.6683 -1.2860 -2.7849 43780TIP3 OH287913 4.963 7.919 10.375 -0.1020 -0.3426 0.1405 43780TIP3 H187914 5.002 7.844 10.328 -0.9026 -0.0153 -1.0852 43780TIP3 H287915 4.904 7.879 10.439 1.5092 -0.8174 1.4188 43781TIP3 OH287916 0.306 0.593 9.382 0.3138 -0.3439 -0.6972 43781TIP3 H187917 0.215 0.600 9.412 0.8616 -0.6646 1.1845 43781TIP3 H287918 0.312 0.506 9.343 -0.5846 0.3328 -2.4857 43782TIP3 OH287919 4.152 9.442 0.891 -0.6006 -0.2255 0.1988 43782TIP3 H187920 4.243 9.466 0.873 -0.9284 0.5997 -0.4420 43782TIP3 H287921 4.158 9.362 0.943 0.4640 -1.0044 -1.0594 43783TIP3 OH287922 3.333 11.028 8.313 -0.1265 -0.1356 0.4178 43783TIP3 H187923 3.271 10.956 8.319 -1.8499 0.8638 -2.8288 43783TIP3 H287924 3.294 11.098 8.366 -0.5834 -0.2761 0.2739 11.89265 11.89265 13.01351